From 16f3571ec1e21b3adad54a53986ad39f57f7d8f2 Mon Sep 17 00:00:00 2001
From: Carlo Camilloni <carlo.camilloni@gmail.com>
Date: Mon, 15 Jul 2013 11:55:01 +0200
Subject: [PATCH] data folder for CS2BACKBONE
---
regtest/has-almost/data/CAshifts.dat | 12 +
regtest/has-almost/data/CBshifts.dat | 12 +
regtest/has-almost/data/Cshifts.dat | 12 +
regtest/has-almost/data/HAshifts.dat | 12 +
regtest/has-almost/data/Hshifts.dat | 12 +
regtest/has-almost/data/Nshifts.dat | 12 +
regtest/has-almost/data/a03_gromacs.mdb | 4735 +++++++++++++++++++++++
regtest/has-almost/data/camshift.db | 2094 ++++++++++
regtest/has-almost/data/template.pdb | 120 +
9 files changed, 7021 insertions(+)
create mode 100644 regtest/has-almost/data/CAshifts.dat
create mode 100644 regtest/has-almost/data/CBshifts.dat
create mode 100644 regtest/has-almost/data/Cshifts.dat
create mode 100644 regtest/has-almost/data/HAshifts.dat
create mode 100644 regtest/has-almost/data/Hshifts.dat
create mode 100644 regtest/has-almost/data/Nshifts.dat
create mode 100644 regtest/has-almost/data/a03_gromacs.mdb
create mode 100644 regtest/has-almost/data/camshift.db
create mode 100644 regtest/has-almost/data/template.pdb
diff --git a/regtest/has-almost/data/CAshifts.dat b/regtest/has-almost/data/CAshifts.dat
new file mode 100644
index 000000000..26207fcd3
--- /dev/null
+++ b/regtest/has-almost/data/CAshifts.dat
@@ -0,0 +1,12 @@
+#1 55.0
+2 55.0
+3 55.0
+4 55.0
+5 55.0
+6 55.0
+7 55.0
+8 55.0
+9 55.0
+10 55.0
+11 55.0
+#12 55.0
diff --git a/regtest/has-almost/data/CBshifts.dat b/regtest/has-almost/data/CBshifts.dat
new file mode 100644
index 000000000..85b337b45
--- /dev/null
+++ b/regtest/has-almost/data/CBshifts.dat
@@ -0,0 +1,12 @@
+#1 0
+2 0
+3 0
+4 0
+5 0
+6 0
+7 0
+8 0
+9 0
+10 0
+11 0
+#12 0
diff --git a/regtest/has-almost/data/Cshifts.dat b/regtest/has-almost/data/Cshifts.dat
new file mode 100644
index 000000000..85b337b45
--- /dev/null
+++ b/regtest/has-almost/data/Cshifts.dat
@@ -0,0 +1,12 @@
+#1 0
+2 0
+3 0
+4 0
+5 0
+6 0
+7 0
+8 0
+9 0
+10 0
+11 0
+#12 0
diff --git a/regtest/has-almost/data/HAshifts.dat b/regtest/has-almost/data/HAshifts.dat
new file mode 100644
index 000000000..85b337b45
--- /dev/null
+++ b/regtest/has-almost/data/HAshifts.dat
@@ -0,0 +1,12 @@
+#1 0
+2 0
+3 0
+4 0
+5 0
+6 0
+7 0
+8 0
+9 0
+10 0
+11 0
+#12 0
diff --git a/regtest/has-almost/data/Hshifts.dat b/regtest/has-almost/data/Hshifts.dat
new file mode 100644
index 000000000..85b337b45
--- /dev/null
+++ b/regtest/has-almost/data/Hshifts.dat
@@ -0,0 +1,12 @@
+#1 0
+2 0
+3 0
+4 0
+5 0
+6 0
+7 0
+8 0
+9 0
+10 0
+11 0
+#12 0
diff --git a/regtest/has-almost/data/Nshifts.dat b/regtest/has-almost/data/Nshifts.dat
new file mode 100644
index 000000000..85b337b45
--- /dev/null
+++ b/regtest/has-almost/data/Nshifts.dat
@@ -0,0 +1,12 @@
+#1 0
+2 0
+3 0
+4 0
+5 0
+6 0
+7 0
+8 0
+9 0
+10 0
+11 0
+#12 0
diff --git a/regtest/has-almost/data/a03_gromacs.mdb b/regtest/has-almost/data/a03_gromacs.mdb
new file mode 100644
index 000000000..f39dc68eb
--- /dev/null
+++ b/regtest/has-almost/data/a03_gromacs.mdb
@@ -0,0 +1,4735 @@
+atom_type_list charmm_atom = {
+ { BR, 79.9, BR, UKN },
+ { C, 12.01, C, UKN },
+ { C0, 40.08, C, UKN },
+ { CA, 12.01, C, UKN },
+ { CB, 12.01, C, UKN },
+ { CC, 12.01, C, UKN },
+ { CK, 12.01, C, UKN },
+ { CM, 12.01, C, UKN },
+ { CN, 12.01, C, UKN },
+ { CQ, 12.01, C, UKN },
+ { CR, 12.01, C, UKN },
+ { CS, 12.01, C, UKN },
+ { CT, 12.01, C, UKN },
+ { CU, 63.55, C, UKN },
+ { CV, 12.01, C, UKN },
+ { CW, 12.01, C, UKN },
+ { F, 19, F, UKN },
+ { FE, 55, FE, UKN },
+ { H, 1.008, H },
+ { H0, 1.008, H },
+ { H1, 1.008, H },
+ { H2, 1.008, H },
+ { H3, 1.008, H },
+ { H4, 1.008, H },
+ { H5, 1.008, H },
+ { HA, 1.008, H },
+ { HC, 1.008, H },
+ { HO, 1.008, H },
+ { HP, 1.008, H },
+ { HS, 1.008, H },
+ { HW, 1.008, H },
+ { I, 126.9, I, UKN },
+ { IB, 131, IB, UKN },
+ { IM, 35.45, IM, UKN },
+ { IP, 22.99, IP, UKN },
+ { K, 39.1, K, UKN },
+ { LI, 6.94, LI, UKN },
+ { MG, 24.305, MG, UKN },
+ { N, 14.01, N, UKN },
+ { N2, 14.01, N, UKN },
+ { N3, 14.01, N, UKN },
+ { NA, 14.01, N, UKN },
+ { NB, 14.01, N, UKN },
+ { NC, 14.01, N, UKN },
+ { NS, 14.01, N, UKN },
+ { O, 16, O, UKN },
+ { O2, 16, O, UKN },
+ { OH, 16, O, UKN },
+ { OS, 16, O, UKN },
+ { OW, 16, O, UKN },
+ { P, 30.97, P, UKN },
+ { RB, 85.47, RB, UKN },
+ { S, 32.06, S, UKN },
+ { SH, 32.06, S, UKN }
+};
+
+bond_type_list charmm_bond = {
+ { C, CA, 469, 1.409 },
+ { C, CB, 447, 1.419 },
+ { C, CM, 410, 1.444 },
+ { C, CT, 317, 1.522 },
+ { C, N, 490, 1.335 },
+ { C, NA, 418, 1.388 },
+ { C, NC, 457, 1.358 },
+ { C, NS, 424, 1.383 },
+ { C, O, 570, 1.229 },
+ { C, O2, 656, 1.25 },
+ { C, OH, 450, 1.364 },
+ { CA, CA, 469, 1.4 },
+ { CA, CB, 469, 1.404 },
+ { CA, CM, 427, 1.433 },
+ { CA, CN, 469, 1.4 },
+ { CA, CT, 317, 1.51 },
+ { CA, H4, 367, 1.08 },
+ { CA, HA, 367, 1.08 },
+ { CA, N2, 481, 1.34 },
+ { CA, NA, 427, 1.381 },
+ { CA, NC, 483, 1.339 },
+ { CB, CB, 520, 1.37 },
+ { CB, CN, 447, 1.419 },
+ { CB, NB, 414, 1.391 },
+ { CB, NC, 461, 1.354 },
+ { CB, NS, 436, 1.374 },
+ { CC, CT, 317, 1.504 },
+ { CC, CV, 512, 1.375 },
+ { CC, CW, 518, 1.371 },
+ { CC, NA, 422, 1.385 },
+ { CC, NB, 410, 1.394 },
+ { CK, H5, 367, 1.08 },
+ { CK, NB, 529, 1.304 },
+ { CK, NS, 440, 1.371 },
+ { CM, CM, 549, 1.35 },
+ { CM, CT, 317, 1.51 },
+ { CM, H4, 367, 1.08 },
+ { CM, H5, 367, 1.08 },
+ { CM, HA, 367, 1.08 },
+ { CM, NS, 448, 1.365 },
+ { CN, NA, 428, 1.38 },
+ { CQ, H5, 367, 1.08 },
+ { CQ, NC, 502, 1.324 },
+ { CR, H5, 367, 1.08 },
+ { CR, NA, 477, 1.343 },
+ { CR, NB, 488, 1.335 },
+ { CS, CB, 388, 1.459 },
+ { CS, CT, 317, 1.495 },
+ { CS, CW, 546, 1.352 },
+ { CS, HC, 367, 1.08 },
+ { CT, CT, 310, 1.526 },
+ { CT, F, 367, 1.38 },
+ { CT, H0, 340, 1.09 },
+ { CT, H1, 340, 1.09 },
+ { CT, H2, 340, 1.09 },
+ { CT, H3, 340, 1.09 },
+ { CT, HC, 340, 1.09 },
+ { CT, HP, 340, 1.09 },
+ { CT, N, 337, 1.449 },
+ { CT, N2, 337, 1.463 },
+ { CT, N3, 367, 1.471 },
+ { CT, NS, 337, 1.475 },
+ { CT, OH, 320, 1.41 },
+ { CT, OS, 320, 1.41 },
+ { CT, S, 227, 1.81 },
+ { CT, SH, 237, 1.81 },
+ { CV, H4, 367, 1.08 },
+ { CV, NB, 410, 1.394 },
+ { CW, H4, 367, 1.08 },
+ { CW, NA, 427, 1.381 },
+ { H, N, 434, 1.01 },
+ { H, N2, 434, 1.01 },
+ { H, N3, 434, 1.01 },
+ { H, NA, 434, 1.01 },
+ { H, NS, 434, 1.01 },
+ { HO, OH, 553, 0.96 },
+ { HO, OS, 553, 0.96 },
+ { HS, SH, 274, 1.336 },
+ { HW, HW, 553, 1.5136 },
+ { O2, P, 525, 1.48 },
+ { OH, P, 230, 1.61 },
+ { OS, P, 230, 1.61 },
+ { OW, HW, 553, 0.9572 },
+ { S, S, 166, 2.038 }
+};
+
+angle_type_list charmm_angle = {
+ { Br, CA, CA, 70, 118.8 },
+ { Br, CT, CT, 50, 108 },
+ { Br, CT, H1, 50, 106.5 },
+ { C, C, O, 80, 120 },
+ { C, C, OH, 80, 120 },
+ { C, CA, CA, 63, 120 },
+ { C, CA, HA, 50, 120 },
+ { C, CB, CB, 63, 119.2 },
+ { C, CB, NB, 70, 130 },
+ { C, CM, CM, 63, 120.7 },
+ { C, CM, CT, 70, 119.7 },
+ { C, CM, H4, 50, 119.7 },
+ { C, CM, HA, 50, 119.7 },
+ { C, CT, CT, 63, 111.1 },
+ { C, CT, H0, 50, 109.5 },
+ { C, CT, H1, 50, 109.5 },
+ { C, CT, HC, 50, 109.5 },
+ { C, CT, HP, 50, 109.5 },
+ { C, CT, N, 63, 110.1 },
+ { C, CT, N3, 80, 111.2 },
+ { C, CT, OS, 60, 109.5 },
+ { C, N, CT, 50, 121.9 },
+ { C, N, H, 50, 120 },
+ { C, NA, C, 70, 126.4 },
+ { C, NA, CA, 70, 125.2 },
+ { C, NA, H, 50, 116.8 },
+ { C, NC, CA, 70, 120.5 },
+ { C, NC, LP, 150, 120 },
+ { C, NS, CM, 70, 121.6 },
+ { C, NS, CT, 70, 117.6 },
+ { C, NS, H, 50, 119.2 },
+ { C, O, LP, 150, 120 },
+ { C, OH, HO, 50, 113 },
+ { C, OH, LP, 150, 120 },
+ { C, OS, CT, 60, 117 },
+ { C, OS, LP, 150, 109.5 },
+ { CA, C, CA, 63, 120 },
+ { CA, C, OH, 70, 120 },
+ { CA, CA, CA, 63, 120 },
+ { CA, CA, CB, 63, 120 },
+ { CA, CA, CN, 63, 120 },
+ { CA, CA, CT, 70, 120 },
+ { CA, CA, H4, 50, 120 },
+ { CA, CA, HA, 50, 120 },
+ { CA, CA, OH, 70, 120 },
+ { CA, CB, CB, 63, 117.3 },
+ { CA, CB, CN, 63, 116.2 },
+ { CA, CB, NB, 70, 132.4 },
+ { CA, CM, CM, 63, 117 },
+ { CA, CM, H4, 50, 123.3 },
+ { CA, CM, HA, 50, 123.3 },
+ { CA, CN, CB, 63, 122.7 },
+ { CA, CN, NA, 70, 132.8 },
+ { CA, CT, HC, 50, 109.5 },
+ { CA, N2, CT, 50, 123.2 },
+ { CA, N2, H, 50, 120 },
+ { CA, NA, H, 50, 118 },
+ { CA, NC, CB, 70, 112.2 },
+ { CA, NC, CQ, 70, 118.6 },
+ { CA, NC, LP, 150, 120 },
+ { CA, OH, HO, 50, 113 },
+ { CB, C, NA, 70, 111.3 },
+ { CB, C, O, 80, 128.8 },
+ { CB, CA, H4, 50, 120 },
+ { CB, CA, HA, 50, 120 },
+ { CB, CA, N2, 70, 123.5 },
+ { CB, CA, NC, 70, 117.3 },
+ { CB, CB, NB, 70, 110.4 },
+ { CB, CB, NC, 70, 127.7 },
+ { CB, CB, NS, 70, 106.2 },
+ { CB, CN, NA, 70, 104.4 },
+ { CB, CS, CT, 70, 128.6 },
+ { CB, CS, CW, 63, 106.4 },
+ { CB, NB, CK, 70, 103.8 },
+ { CB, NB, LP, 150, 126 },
+ { CB, NC, CQ, 70, 111 },
+ { CB, NC, LP, 150, 120 },
+ { CB, NS, CK, 70, 105.4 },
+ { CB, NS, CT, 70, 125.8 },
+ { CB, NS, H, 50, 125.8 },
+ { CC, CT, CT, 63, 113.1 },
+ { CC, CT, HC, 50, 109.5 },
+ { CC, CV, H4, 50, 120 },
+ { CC, CV, NB, 70, 120 },
+ { CC, CW, H4, 50, 120 },
+ { CC, CW, NA, 70, 120 },
+ { CC, NA, CR, 70, 120 },
+ { CC, NA, H, 50, 120 },
+ { CC, NB, CR, 70, 117 },
+ { CC, NB, LP, 150, 126 },
+ { CD, CD, CM, 63, 120 },
+ { CD, CD, CT, 70, 120 },
+ { CK, NB, LP, 150, 126 },
+ { CK, NS, CT, 70, 128.8 },
+ { CK, NS, H, 50, 128.8 },
+ { CM, C, NA, 70, 114.1 },
+ { CM, C, O, 80, 125.3 },
+ { CM, CA, N2, 70, 120.1 },
+ { CM, CA, NC, 70, 121.5 },
+ { CM, CD, CT, 70, 120 },
+ { CM, CM, CT, 70, 119.7 },
+ { CM, CM, H4, 50, 119.7 },
+ { CM, CM, HA, 50, 119.7 },
+ { CM, CM, NS, 70, 121.2 },
+ { CM, CM, OS, 80, 125 },
+ { CM, CT, CT, 63, 111 },
+ { CM, CT, OS, 50, 109.5 },
+ { CM, NS, CT, 70, 121.2 },
+ { CM, NS, H, 50, 121.2 },
+ { CM, OS, CT, 60, 117 },
+ { CM, OS, LP, 150, 109.5 },
+ { CN, CA, HA, 50, 120 },
+ { CN, NA, CW, 70, 111.6 },
+ { CN, NA, H, 50, 123.1 },
+ { CQ, NC, LP, 150, 120 },
+ { CR, NA, CW, 70, 120 },
+ { CR, NA, H, 50, 120 },
+ { CR, NB, CV, 70, 117 },
+ { CR, NB, LP, 150, 126 },
+ { CS, CB, CA, 63, 134.9 },
+ { CS, CB, CN, 63, 108.8 },
+ { CS, CT, CT, 63, 115.6 },
+ { CS, CT, HC, 50, 109.5 },
+ { CS, CW, H4, 50, 120 },
+ { CS, CW, NA, 70, 108.7 },
+ { CT, C, CT, 63, 117 },
+ { CT, C, N, 70, 116.6 },
+ { CT, C, O, 80, 120.4 },
+ { CT, C, O2, 70, 117 },
+ { CT, C, OH, 80, 110 },
+ { CT, C, OS, 80, 115 },
+ { CT, CC, CV, 70, 120 },
+ { CT, CC, CW, 70, 120 },
+ { CT, CC, NA, 70, 120 },
+ { CT, CC, NB, 70, 120 },
+ { CT, CS, CW, 70, 125 },
+ { CT, CT, CA, 63, 114 },
+ { CT, CT, CT, 40, 109.5 },
+ { CT, CT, CY, 63, 110 },
+ { CT, CT, CZ, 63, 110 },
+ { CT, CT, H1, 50, 109.5 },
+ { CT, CT, H2, 50, 109.5 },
+ { CT, CT, HC, 50, 109.5 },
+ { CT, CT, HP, 50, 109.5 },
+ { CT, CT, N, 80, 109.7 },
+ { CT, CT, N2, 80, 111.2 },
+ { CT, CT, N3, 80, 111.2 },
+ { CT, CT, NS, 50, 109.5 },
+ { CT, CT, NT, 80, 111.2 },
+ { CT, CT, OH, 50, 109.5 },
+ { CT, CT, OS, 50, 109.5 },
+ { CT, CT, S, 50, 114.7 },
+ { CT, CT, SH, 50, 108.6 },
+ { CT, CY, NY, 80, 180 },
+ { CT, CZ, CZ, 80, 180 },
+ { CT, N, CT, 50, 118 },
+ { CT, N, H, 50, 118.04 },
+ { CT, N2, H, 50, 118.4 },
+ { CT, N3, CT, 50, 109.5 },
+ { CT, N3, H, 50, 109.5 },
+ { CT, N3, LP, 150, 109.5 },
+ { CT, NT, CT, 50, 109.5 },
+ { CT, NT, H, 50, 109.5 },
+ { CT, NT, LP, 150, 109.5 },
+ { CT, OH, HO, 55, 108.5 },
+ { CT, OH, LP, 150, 109.5 },
+ { CT, OS, CT, 60, 109.5 },
+ { CT, OS, LP, 150, 109.5 },
+ { CT, OS, P, 100, 120.5 },
+ { CT, S, CT, 62, 98.9 },
+ { CT, S, LP, 150, 90 },
+ { CT, S, S, 68, 103.7 },
+ { CT, SH, HS, 43, 96 },
+ { CT, SH, LP, 150, 90 },
+ { CV, CC, NA, 70, 120 },
+ { CV, NB, LP, 150, 126 },
+ { CW, CC, NA, 70, 120 },
+ { CW, CC, NB, 70, 120 },
+ { CW, NA, H, 50, 120 },
+ { CZ, CZ, HZ, 50, 180 },
+ { Cl, CA, CA, 70, 118.8 },
+ { Cl, CT, CT, 50, 108.5 },
+ { Cl, CT, H1, 50, 108.5 },
+ { F, CA, CA, 70, 121 },
+ { F, CT, CT, 50, 109 },
+ { F, CT, F, 77, 109.1 },
+ { F, CT, H1, 50, 109.5 },
+ { F, CT, H2, 50, 109.5 },
+ { H, N, H, 35, 120 },
+ { H, N2, H, 35, 120 },
+ { H, N3, H, 35, 109.5 },
+ { H, N3, LP, 150, 109.5 },
+ { H, NT, H, 35, 109.5 },
+ { H, NT, LP, 150, 109.5 },
+ { H0, CT, H0, 35, 109.5 },
+ { H0, CT, N, 50, 109.5 },
+ { H1, CT, CM, 50, 109.5 },
+ { H1, CT, CY, 50, 110 },
+ { H1, CT, CZ, 50, 110 },
+ { H1, CT, H1, 35, 109.5 },
+ { H1, CT, N, 50, 109.5 },
+ { H1, CT, N2, 50, 109.5 },
+ { H1, CT, NS, 50, 109.5 },
+ { H1, CT, NT, 50, 109.5 },
+ { H1, CT, OH, 50, 109.5 },
+ { H1, CT, OS, 50, 109.5 },
+ { H1, CT, S, 50, 109.5 },
+ { H1, CT, SH, 50, 109.5 },
+ { H2, CT, H2, 35, 109.5 },
+ { H2, CT, NS, 50, 109.5 },
+ { H2, CT, OS, 50, 109.5 },
+ { H4, C, C, 50, 120 },
+ { H4, C, CM, 50, 115 },
+ { H4, C, CT, 50, 115 },
+ { H4, C, O, 50, 120 },
+ { H4, C, OH, 50, 120 },
+ { H4, CM, NS, 50, 119.1 },
+ { H4, CM, OS, 50, 113 },
+ { H4, CV, NB, 50, 120 },
+ { H4, CW, NA, 50, 120 },
+ { H5, C, N, 50, 120 },
+ { H5, C, O, 50, 119 },
+ { H5, C, OH, 50, 107 },
+ { H5, C, OS, 50, 107 },
+ { H5, CK, NB, 50, 123.05 },
+ { H5, CK, NS, 50, 123.05 },
+ { H5, CQ, NC, 50, 115.45 },
+ { H5, CR, NA, 50, 120 },
+ { H5, CR, NB, 50, 120 },
+ { HA, CD, CD, 50, 120 },
+ { HA, CD, CM, 50, 120 },
+ { HA, CD, HA, 35, 119 },
+ { HA, CM, CD, 50, 120 },
+ { HA, CM, CT, 50, 120 },
+ { HA, CM, HA, 35, 120 },
+ { HC, CT, CD, 50, 109.5 },
+ { HC, CT, CM, 50, 109.5 },
+ { HC, CT, CZ, 50, 110 },
+ { HC, CT, HC, 35, 109.5 },
+ { HO, OH, LP, 150, 109.5 },
+ { HO, OH, P, 45, 108.5 },
+ { HP, CT, HP, 35, 109.5 },
+ { HP, CT, N3, 50, 109.5 },
+ { HS, SH, HS, 35, 92.07 },
+ { HS, SH, LP, 150, 90 },
+ { HW, HW, OW, 0, 127.74 },
+ { HW, OW, HW, 100, 104.52 },
+ { I, CA, CA, 70, 118.8 },
+ { I, CT, CT, 50, 106 },
+ { LP, O, LP, 150, 120 },
+ { LP, OH, LP, 150, 109.5 },
+ { LP, OS, LP, 150, 109.5 },
+ { LP, S, LP, 150, 180 },
+ { LP, SH, LP, 150, 180 },
+ { N, C, O, 80, 122.9 },
+ { N2, CA, N2, 70, 120 },
+ { N2, CA, NA, 70, 116 },
+ { N2, CA, NC, 70, 119.3 },
+ { NA, C, O, 80, 120.6 },
+ { NA, CA, NC, 70, 123.3 },
+ { NA, CR, NA, 70, 120 },
+ { NA, CR, NB, 70, 120 },
+ { NC, C, O, 80, 122.5 },
+ { NC, CQ, NC, 70, 129.1 },
+ { NS, C, NA, 70, 115.4 },
+ { NS, C, NC, 70, 118.6 },
+ { NS, C, O, 80, 120.9 },
+ { NS, CB, NC, 70, 126.2 },
+ { NS, CK, NB, 70, 113.9 },
+ { O, C, O, 80, 126 },
+ { O, C, OH, 80, 120 },
+ { O, C, OS, 80, 125 },
+ { O2, C, O2, 80, 126 },
+ { O2, P, O2, 140, 119.9 },
+ { O2, P, OH, 45, 108.23 },
+ { O2, P, OS, 100, 108.23 },
+ { OH, P, OS, 45, 102.6 },
+ { OS, CT, CY, 50, 110 },
+ { OS, CT, CY, 50, 110 },
+ { OS, CT, CZ, 50, 110 },
+ { OS, CT, CZ, 50, 110 },
+ { OS, CT, NS, 50, 109.5 },
+ { OS, CT, OS, 160, 101 },
+ { OS, P, OS, 45, 102.6 },
+ { P, OS, LP, 150, 109.5 },
+ { P, OS, P, 100, 120.5 }
+};
+
+dihe_type_list charmm_dihedral = {
+ { Br, CT, CT, Br, 0, 1, 180 },
+ { C, N, CT, C, 0.2259, 3, 0 },
+ { C, N, CT, C, 0.3451, 2, 180 },
+ { C, N, CT, C, 1.0159, 1, 0 },
+ { C, N, CT, H0, 1.2558, 2, 180 },
+ { C, N, CT, H0, 0.4575, 1, 0 },
+ { CM, CM, C, O, 2.175, 2, 180 },
+ { CM, CM, C, O, 0.3, 3, 0 },
+ { CM, CM, OS, LP, 0, 2, 180 },
+ { CT, C, N, LP, 0, 2, 180 },
+ { CT, CM, CM, CT, 6.65, 2, 180 },
+ { CT, CM, CM, CT, 1.9, 1, 180 },
+ { CT, CT, C, N, 0.056, 3, 0 },
+ { CT, CT, C, N, 0.0657, 2, 180 },
+ { CT, CT, C, N, 0.7784, 1, 180 },
+ { CT, CT, CT, CT, 0.18, 3, 0 },
+ { CT, CT, CT, CT, 0.25, 2, 180 },
+ { CT, CT, CT, CT, 0.2, 1, 180 },
+ { CT, CT, N, C, 0.227, 3, 180 },
+ { CT, CT, N, C, 0.8836, 2, 180 },
+ { CT, CT, N, C, 0.3537, 1, 180 },
+ { CT, CT, NT, CT, 0.3, 3, 0 },
+ { CT, CT, NT, CT, 0.48, 2, 180 },
+ { CT, CT, NT, LP, 0, 3, 0 },
+ { CT, CT, OH, LP, 0, 3, 0 },
+ { CT, CT, OS, C, 0.383, 3, 0 },
+ { CT, CT, OS, C, 0.8, 1, 180 },
+ { CT, CT, OS, CT, 0.383, 3, 0 },
+ { CT, CT, OS, CT, 0.1, 2, 180 },
+ { CT, CT, OS, LP, 0, 3, 0 },
+ { CT, CZ, CZ, HZ, 0, 1, 0 },
+ { CT, OS, CT, NS, 0.383, 3, 0 },
+ { CT, OS, CT, NS, 0.65, 2, 0 },
+ { CT, OS, CT, OS, 0.1, 3, 0 },
+ { CT, OS, CT, OS, 0.85, 2, 180 },
+ { CT, OS, CT, OS, 1.35, 1, 180 },
+ { CT, S, S, CT, 3.5, 2, 0 },
+ { CT, S, S, CT, 0.6, 3, 0 },
+ { Cl, CT, CT, Cl, 0.45, 1, 180 },
+ { F, CT, CT, F, 1.2, 1, 180 },
+ { H, N, C, O, 2.5, 2, 180 },
+ { H, N, C, O, 2, 1, 0 },
+ { H0, CT, C, N, 0.011, 2, 0 },
+ { H0, CT, C, N, 1.0607, 1, 180 },
+ { H1, CT, C, O, 0.8, 1, 0 },
+ { H1, CT, C, O, 0.08, 3, 180 },
+ { H1, CT, CT, Br, 0.55, 1, 0 },
+ { H1, CT, CT, Cl, 0.25, 1, 0 },
+ { H1, CT, CT, F, 0.19, 1, 0 },
+ { H1, CT, CT, OH, 0.25, 1, 0 },
+ { H1, CT, CT, OS, 0.25, 1, 0 },
+ { H1, CT, NT, LP, 0, 3, 0 },
+ { H1, CT, OH, LP, 0, 3, 0 },
+ { H1, CT, OS, LP, 0, 3, 0 },
+ { H2, CT, OS, LP, 0, 3, 0 },
+ { H4, CM, OS, LP, 0, 2, 180 },
+ { HA, CM, OS, LP, 0, 2, 180 },
+ { HC, CT, C, O, 0.8, 1, 0 },
+ { HC, CT, C, O, 0.08, 3, 180 },
+ { HC, CT, CM, CM, 0.38, 3, 180 },
+ { HC, CT, CM, CM, 1.15, 1, 0 },
+ { HC, CT, CT, Br, 0.55, 1, 0 },
+ { HC, CT, CT, CT, 0.16, 3, 0 },
+ { HC, CT, CT, Cl, 0.25, 1, 0 },
+ { HC, CT, CT, F, 0.19, 1, 0 },
+ { HC, CT, CT, HC, 0.15, 3, 0 },
+ { HC, CT, CT, OH, 0.25, 1, 0 },
+ { HC, CT, CT, OS, 0.25, 1, 0 },
+ { HO, OH, C, O, 2.3, 2, 180 },
+ { HO, OH, C, O, 1.9, 1, 0 },
+ { HO, OH, CT, CT, 0.16, 3, 0 },
+ { HO, OH, CT, CT, 0.25, 1, 0 },
+ { N, CT, C, N, 0.4615, 3, 180 },
+ { N, CT, C, N, 1.4537, 2, 180 },
+ { N, CT, C, N, 0.6839, 1, 180 },
+ { O, C, N, LP, 0, 2, 180 },
+ { O, C, OS, CT, 2.7, 2, 180 },
+ { O, C, OS, CT, 1.4, 1, 180 },
+ { OH, CT, CT, OH, 0.144, 3, 0 },
+ { OH, CT, CT, OH, 1.175, 2, 0 },
+ { OH, P, OS, CT, 0.25, 3, 0 },
+ { OH, P, OS, CT, 1.2, 2, 0 },
+ { OS, CT, CT, OH, 0.144, 3, 0 },
+ { OS, CT, CT, OH, 1.175, 2, 0 },
+ { OS, CT, CT, OS, 0.144, 3, 0 },
+ { OS, CT, CT, OS, 1.175, 2, 0 },
+ { OS, CT, NS, CK, 0, 2, 0 },
+ { OS, CT, NS, CK, 2.5, 1, 0 },
+ { OS, CT, NS, CM, 0, 2, 0 },
+ { OS, CT, NS, CM, 2.5, 1, 0 },
+ { OS, P, OS, CT, 0.25, 3, 0 },
+ { OS, P, OS, CT, 1.2, 2, 0 },
+ { X, C, C, X, 3.625, 2, 180 },
+ { X, C, CA, X, 3.625, 2, 180 },
+ { X, C, CB, X, 3, 2, 180 },
+ { X, C, CM, X, 2.175, 2, 180 },
+ { X, C, CT, X, 0, 2, 0 },
+ { X, C, N, X, 2.5, 2, 180 },
+ { X, C, NA, X, 1.35, 2, 180 },
+ { X, C, NC, X, 4, 2, 180 },
+ { X, C, NS, X, 1.45, 2, 180 },
+ { X, C, O, X, 2.8, 2, 180 },
+ { X, C, OH, X, 2.3, 2, 180 },
+ { X, C, OS, X, 2.7, 2, 180 },
+ { X, CA, CA, X, 3.625, 2, 180 },
+ { X, CA, CB, X, 3.5, 2, 180 },
+ { X, CA, CM, X, 2.55, 2, 180 },
+ { X, CA, CN, X, 3.625, 2, 180 },
+ { X, CA, CT, X, 0, 2, 0 },
+ { X, CA, N2, X, 2.4, 2, 180 },
+ { X, CA, NA, X, 1.5, 2, 180 },
+ { X, CA, NC, X, 4.8, 2, 180 },
+ { X, CA, OH, X, 0.9, 2, 180 },
+ { X, CB, CB, X, 5.45, 2, 180 },
+ { X, CB, CN, X, 3, 2, 180 },
+ { X, CB, NB, X, 2.55, 2, 180 },
+ { X, CB, NC, X, 4.15, 2, 180 },
+ { X, CB, NS, X, 1.65, 2, 180 },
+ { X, CC, CT, X, 0, 2, 0 },
+ { X, CC, CV, X, 5.15, 2, 180 },
+ { X, CC, CW, X, 5.375, 2, 180 },
+ { X, CC, NA, X, 1.4, 2, 180 },
+ { X, CC, NB, X, 2.4, 2, 180 },
+ { X, CD, CD, X, 1, 2, 180 },
+ { X, CD, CM, X, 6.65, 2, 180 },
+ { X, CD, CT, X, 0, 2, 0 },
+ { X, CK, NB, X, 10, 2, 180 },
+ { X, CK, NS, X, 1.7, 2, 180 },
+ { X, CM, CM, X, 6.65, 2, 180 },
+ { X, CM, CT, X, 0, 3, 0 },
+ { X, CM, NS, X, 1.85, 2, 180 },
+ { X, CM, OS, X, 1.05, 2, 180 },
+ { X, CN, NA, X, 1.525, 2, 180 },
+ { X, CQ, NC, X, 6.8, 2, 180 },
+ { X, CR, NA, X, 2.325, 2, 180 },
+ { X, CR, NB, X, 5, 2, 180 },
+ { X, CS, CB, X, 1.675, 2, 180 },
+ { X, CS, CT, X, 0, 2, 0 },
+ { X, CS, CW, X, 6.525, 2, 180 },
+ { X, CT, CT, X, 0.155556, 3, 0 },
+ { X, CT, CY, X, 0, 1, 0 },
+ { X, CT, CZ, X, 0, 1, 0 },
+ { X, CT, N, X, 0, 2, 0 },
+ { X, CT, N2, X, 0, 3, 0 },
+ { X, CT, N3, X, 0.155556, 3, 0 },
+ { X, CT, NS, X, 0, 2, 0 },
+ { X, CT, NT, X, 0.3, 3, 0 },
+ { X, CT, OH, X, 0.166667, 3, 0 },
+ { X, CT, OS, X, 0.383333, 3, 0 },
+ { X, CT, S, X, 0.333333, 3, 0 },
+ { X, CT, SH, X, 0.25, 3, 0 },
+ { X, CV, NB, X, 2.4, 2, 180 },
+ { X, CW, NA, X, 1.5, 2, 180 },
+ { X, OH, P, X, 0.25, 3, 0 },
+ { X, OS, P, X, 0.25, 3, 0 }
+};
+
+imph_type_list charmm_improper = {
+ { C, CM, CM, CT, 1.1, 2, 180 },
+ { C, CT, N, H, 1.1, 2, 180 },
+ { C, CT, N, O, 1.1, 2, 180 },
+ { CA, CA, C, OH, 1.1, 2, 180 },
+ { CA, CA, CA, Br, 1.1, 2, 180 },
+ { CA, CA, CA, CT, 1.1, 2, 180 },
+ { CA, CA, CA, OH, 1.1, 2, 180 },
+ { CB, NC, CA, N2, 1.1, 2, 180 },
+ { CK, CB, NS, CT, 1, 2, 180 },
+ { CM, C, CM, CT, 1.1, 2, 180 },
+ { CM, C, NS, CT, 1, 2, 180 },
+ { CM, CT, CM, HA, 1.1, 2, 180 },
+ { CM, H4, C, O, 1.1, 2, 180 },
+ { CT, O, C, OH, 10.5, 2, 180 },
+ { CW, CB, CS, CT, 1.1, 2, 180 },
+ { H5, O, C, OH, 1.1, 2, 180 },
+ { H5, O, C, OS, 1.1, 2, 180 },
+ { NA, CV, CC, CT, 1.1, 2, 180 },
+ { NA, CW, CC, CT, 1.1, 2, 180 },
+ { NA, NC, CA, N2, 1.1, 2, 180 },
+ { NB, CW, CC, CT, 1.1, 2, 180 },
+ { NC, CM, CA, N2, 1.1, 2, 180 },
+ { X, CT, N, CT, 1, 2, 180 },
+ { X, N2, CA, N2, 10.5, 2, 180 },
+ { X, O2, C, O2, 10.5, 2, 180 },
+ { X, X, C, O, 10.5, 2, 180 },
+ { X, X, CA, H4, 1.1, 2, 180 },
+ { X, X, CA, H5, 1.1, 2, 180 },
+ { X, X, CA, HA, 1.1, 2, 180 },
+ { X, X, CK, H5, 1.1, 2, 180 },
+ { X, X, CM, H4, 1.1, 2, 180 },
+ { X, X, CM, HA, 1.1, 2, 180 },
+ { X, X, CQ, H5, 1.1, 2, 180 },
+ { X, X, CR, H5, 1.1, 2, 180 },
+ { X, X, CV, H4, 1.1, 2, 180 },
+ { X, X, CW, H4, 1.1, 2, 180 },
+ { X, X, N, H, 1, 2, 180 },
+ { X, X, N2, H, 1, 2, 180 },
+ { X, X, NA, H, 1, 2, 180 }
+};
+
+nbond_type_list charmm_nbond = {
+ { C, -0.086, 1.908, -0.043, 1.908 },
+ { CA, -0.086, 1.908, -0.043, 1.908 },
+ { CB, -0.086, 1.908, -0.043, 1.908 },
+ { CC, -0.086, 1.908, -0.043, 1.908 },
+ { CM, -0.086, 1.908, -0.043, 1.908 },
+ { CN, -0.086, 1.908, -0.043, 1.908 },
+ { CR, -0.086, 1.908, -0.043, 1.908 },
+ { CS, -0.086, 1.908, -0.043, 1.908 },
+ { CT, -0.1094, 1.908, -0.0547, 1.908 },
+ { CV, -0.086, 1.908, -0.043, 1.908 },
+ { CW, -0.086, 1.908, -0.043, 1.908 },
+ { Cs, -8.06e-05, 3.395, -4.03e-05, 3.395 },
+ { F, -0.061, 1.75, -0.0305, 1.75 },
+ { H, -0.0157, 0.6, -0.00785, 0.6 },
+ { H0, -0.0157, 1.387, -0.00785, 1.387 },
+ { H1, -0.0157, 1.387, -0.00785, 1.387 },
+ { H2, -0.0157, 1.287, -0.00785, 1.287 },
+ { H3, -0.0157, 1.187, -0.00785, 1.187 },
+ { H4, -0.015, 1.409, -0.0075, 1.409 },
+ { H5, -0.015, 1.359, -0.0075, 1.359 },
+ { HA, -0.015, 1.459, -0.0075, 1.459 },
+ { HC, -0.0157, 1.487, -0.00785, 1.487 },
+ { HO, -0, 0, -0, 0 },
+ { HP, -0.0157, 1.1, -0.00785, 1.1 },
+ { HS, -0.0157, 0.6, -0.00785, 0.6 },
+ { HW, -0, 0, -0, 0 },
+ { I, -0.4, 2.35, -0.2, 2.35 },
+ { IB, -0.1, 5, -0.05, 5 },
+ { IM, -0.1, 2.47, -0.05, 2.47 },
+ { IP, -0.00277, 1.868, -0.001385, 1.868 },
+ { K, -0.000328, 2.658, -0.000164, 2.658 },
+ { Li, -0.0183, 1.137, -0.00915, 1.137 },
+ { N, -0.17, 1.824, -0.085, 1.824 },
+ { N2, -0.17, 1.824, -0.085, 1.824 },
+ { N3, -0.17, 1.824, -0.085, 1.824 },
+ { NA, -0.17, 1.824, -0.085, 1.824 },
+ { NB, -0.17, 1.824, -0.085, 1.824 },
+ { O, -0.21, 1.6612, -0.105, 1.6612 },
+ { O2, -0.21, 1.6612, -0.105, 1.6612 },
+ { OH, -0.2104, 1.721, -0.1052, 1.721 },
+ { OS, -0.17, 1.6837, -0.085, 1.6837 },
+ { OW, -0.152, 1.7683, -0.076, 1.7683 },
+ { P, -0.2, 2.1, -0.1, 2.1 },
+ { Rb, -0.00017, 2.956, -8.5e-05, 2.956 },
+ { S, -0.25, 2, -0.125, 2 },
+ { SH, -0.25, 2, -0.125, 2 }
+};
+
+nbfix_list charmm_nbfix = {
+};
+
+sasa_type_list charmm_sasa = {
+};
+
+template_fragment DPP = {
+
+ template_attr attr = { DPP, -1, AMINOACID };
+
+ tatom_list atom = {
+ { O33, O2, -0.824035 },
+ { C34, C, 0.765188 },
+ { O35, O2, -0.824035 },
+ { C36, CT, 0.074772 },
+ { HB1, HC, -0.003535 },
+ { HB2, HC, -0.003535 },
+ { C37, CT, 0.074772 },
+ { HB3, HC, -0.003535 },
+ { HB4, HC, -0.003535 },
+ { C38, CT, 0.074772 },
+ { HB5, HC, -0.003535 },
+ { HB6, HC, -0.003535 },
+ { C39, CT, 0.074772 },
+ { HB7, HC, -0.003535 },
+ { HB8, HC, -0.003535 },
+ { C40, CT, 0.074772 },
+ { HC1, HC, -0.003535 },
+ { HC2, HC, -0.003535 },
+ { C41, CT, 0.074772 },
+ { HC3, HC, -0.003535 },
+ { HC4, HC, -0.003535 },
+ { C42, CT, 0.074772 },
+ { HC5, HC, -0.003535 },
+ { HC6, HC, -0.003535 },
+ { C43, CT, 0.074772 },
+ { HC7, HC, -0.003535 },
+ { HC8, HC, -0.003535 },
+ { C44, CT, 0.074772 },
+ { HD1, HC, -0.003535 },
+ { HD2, HC, -0.003535 },
+ { C45, CT, 0.074772 },
+ { HD3, HC, -0.003535 },
+ { HD4, HC, -0.003535 },
+ { C46, CT, 0.074772 },
+ { HD5, HC, -0.003535 },
+ { HD6, HC, -0.003535 },
+ { C47, CT, 0.074772 },
+ { HD7, HC, -0.003535 },
+ { HD8, HC, -0.003535 },
+ { C48, CT, 0.074772 },
+ { HE1, HC, -0.003535 },
+ { HE2, HC, -0.003535 },
+ { C49, CT, 0.074772 },
+ { HE3, HC, -0.003535 },
+ { HE4, HC, -0.003535 },
+ { C50, CT, -0.229951 },
+ { HE5, HC, 0.077428 },
+ { HE6, HC, 0.077428 },
+ { HE7, HC, 0.077428 }
+ };
+
+ tbond_list bond = {
+ { O33, C34, SINGLE },
+ { O35, C34, SINGLE },
+ { C34, C36, SINGLE },
+ { C36, C37, SINGLE },
+ { C37, C38, SINGLE },
+ { C38, C39, SINGLE },
+ { C39, C40, SINGLE },
+ { C40, C41, SINGLE },
+ { C41, C42, SINGLE },
+ { C42, C43, SINGLE },
+ { C43, C44, SINGLE },
+ { C44, C45, SINGLE },
+ { C45, C46, SINGLE },
+ { C46, C47, SINGLE },
+ { C47, C48, SINGLE },
+ { C48, C49, SINGLE },
+ { C49, C50, SINGLE },
+ { C36, HB1, SINGLE },
+ { C36, HB2, SINGLE },
+ { C37, HB3, SINGLE },
+ { C37, HB4, SINGLE },
+ { C38, HB5, SINGLE },
+ { C38, HB6, SINGLE },
+ { C39, HB7, SINGLE },
+ { C39, HB8, SINGLE },
+ { C40, HC1, SINGLE },
+ { C40, HC2, SINGLE },
+ { C41, HC3, SINGLE },
+ { C41, HC4, SINGLE },
+ { C42, HC5, SINGLE },
+ { C42, HC6, SINGLE },
+ { C43, HC7, SINGLE },
+ { C43, HC8, SINGLE },
+ { C44, HD1, SINGLE },
+ { C44, HD2, SINGLE },
+ { C45, HD3, SINGLE },
+ { C45, HD4, SINGLE },
+ { C46, HD5, SINGLE },
+ { C46, HD6, SINGLE },
+ { C47, HD7, SINGLE },
+ { C47, HD8, SINGLE },
+ { C48, HE1, SINGLE },
+ { C48, HE2, SINGLE },
+ { C49, HE3, SINGLE },
+ { C49, HE4, SINGLE },
+ { C50, HE5, SINGLE },
+ { C50, HE6, SINGLE },
+ { C50, HE7, SINGLE }
+ };
+
+ timph_list imph = {
+ { C34, O33, C36, O35 }
+ };
+
+ tgroup_list group = {
+ { O33, O35, C34, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, HB1, HB2, HB3, HB4, HB5, HB6, HB7, HB8, HC1, HC2, HC3, HC4, HC5, HC6, HC7, HC8, HD1, HD2, HD3, HD4, HD5, HD6, HD7, HD8, HE1, HE2, HE3, HE4, HE5, HE6, HE7 }
+ };
+
+ tic_list ic = {
+ { O33, C36, *C34, O35, 1.259, 114.99, -179.1, 120.08, 1.2532 },
+ { C37, C36, C34, O33, 1.5557, 115.73, 180, 114.99, 1.259 },
+ { C38, C37, C36, C34, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { C40, C39, C38, C37, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { C42, C41, C40, C39, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { C44, C43, C42, C41, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { C46, C45, C44, C43, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { C48, C47, C46, C45, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { C50, C49, C48, C47, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { C50, C48, *C49, HE3, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C50, C48, *C49, HE4, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C49, C47, *C48, HE1, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C49, C47, *C48, HE2, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C48, C46, *C47, HD7, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C48, C46, *C47, HD8, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C47, C45, *C46, HD5, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C47, C45, *C46, HD6, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C46, C44, *C45, HD3, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C46, C44, *C45, HD4, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C45, C43, *C44, HD1, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C45, C43, *C44, HD2, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C44, C42, *C43, HC7, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C44, C42, *C43, HC8, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C43, C41, *C42, HC5, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C43, C41, *C42, HC6, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C42, C40, *C41, HC3, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C42, C40, *C41, HC4, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C41, C39, *C40, HC1, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C41, C39, *C40, HC2, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C40, C38, *C39, HB7, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C40, C38, *C39, HB8, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C39, C37, *C38, HB5, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C39, C37, *C38, HB6, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C38, C36, *C37, HB3, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C38, C36, *C37, HB4, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C37, C34, *C36, HB1, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C37, C34, *C36, HB2, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C48, C49, C50, HE5, 1.566, 112.17, -177.78, 110.71, 1.1108 },
+ { HE5, C49, *C50, HE6, 1.1109, 109.6, 119.13, 111.05, 1.1119 },
+ { HE5, C49, *C50, HE7, 1.1109, 109.6, -119.58, 111.61, 1.1114 }
+ };
+
+ def_patch patch = {DPP, DPP };
+};
+
+template_patch DISU = {
+ template_attr attr = { DISU , 0.000 , AMINOACID };
+ tatom_list atom = {
+ { 1N, N, -0.435921},
+ { 1HN, H, 0.290077},
+ { 1CA, CT,-0.030547},
+ { 1HA, H1, 0.132146},
+ { 1CB, CT,-0.033006},
+ { 1HB1, H1,0.078951},
+ { 1HB2, H1,0.078951},
+ { 1SG, S, -0.132272},
+ { 1C, C, 0.624788},
+ { 1O, O, -0.573167},
+ { 2N, N, -0.435921},
+ { 2HN, H, 0.290077},
+ { 2CA, CT,-0.030547},
+ { 2HA, H1, 0.132146},
+ { 2CB, CT,-0.033006},
+ { 2HB1, H1,0.078951},
+ { 2HB2, H1,0.078951},
+ { 2SG, S, -0.132272},
+ { 2C, C, 0.624788},
+ { 2O, O, -0.573167}
+ };
+ tbond_list bond = {
+ { 1SG, 2SG, SINGLE}
+ };
+ tic_list ic = {
+ { 1CA ,1CB ,1SG ,2SG ,0.0 ,0.0 ,180.0 ,0.0 ,0.0},
+ { 1CB ,1SG ,2SG ,2CB ,0.0 ,0.0 ,180.0 ,0.0 ,0.0},
+ { 1SG ,2SG ,2CB ,2CA ,0.0 ,0.0 ,180.0 ,0.0 ,0.0}
+ };
+ tgroup_list group = {
+ {
+ 1CB,
+ 1SG
+ },
+ {
+ 2SG,
+ 2CB
+ }
+ };
+ delete atom = { 1HG1, 2HG1 };
+};
+
+template_fragment ALA = {
+
+ template_attr attr = { ALA, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.404773 },
+ { HN, H, 0.294276 },
+ { CA, CT, -0.027733 },
+ { HA, H1, 0.120802 },
+ { CB, CT, -0.229951 },
+ { HB1, HC, 0.077428 },
+ { HB2, HC, 0.077428 },
+ { HB3, HC, 0.077428 },
+ { C, C, 0.570224 },
+ { O, O, -0.555129 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { CB, HB3, SINGLE },
+ { C, O, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, HA, HB1, HB2, HB3, HN, N, O }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3551, 126.49, 180, 115.42, 0.9996 },
+ { -C, N, CA, C, 1.3551, 126.49, 180, 114.44, 1.539 },
+ { N, CA, C, +N, 1.4592, 114.44, 180, 116.84, 1.3558 },
+ { +N, CA, *C, O, 1.3558, 116.84, 180, 122.52, 1.2297 },
+ { CA, C, +N, +CA, 1.539, 116.84, 180, 126.77, 1.4613 },
+ { N, C, *CA, CB, 1.4592, 114.44, 123.23, 111.09, 1.5461 },
+ { N, C, *CA, HA, 1.4592, 114.44, -120.45, 106.39, 1.084 },
+ { C, CA, CB, HB1, 1.539, 111.09, 177.25, 109.6, 1.1109 },
+ { HB1, CA, *CB, HB2, 1.1109, 109.6, 119.13, 111.05, 1.1119 },
+ { HB1, CA, *CB, HB3, 1.1109, 109.6, -119.58, 111.61, 1.1114 }
+ };
+
+ def_patch patch = {NALA, CALA };
+};
+
+template_fragment ARG = {
+
+ template_attr attr = { ARG, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.300879 },
+ { HN, H, 0.233693 },
+ { CA, CT, -0.131381 },
+ { HA, H1, 0.053266 },
+ { CB, CT, 0.036707 },
+ { HB1, HC, 0.028012 },
+ { HB2, HC, 0.028012 },
+ { CG, CT, 0.012454 },
+ { HG1, HC, 0.002964 },
+ { HG2, HC, 0.002964 },
+ { CD, CT, 0.126329 },
+ { HD1, H1, 0.068148 },
+ { HD2, H1, 0.068148 },
+ { NE, N2, -0.46489 },
+ { HE, H, 0.326274 },
+ { CZ, CA, 0.565543 },
+ { NH1, N2, -0.685774 },
+ { HH11, H, 0.391052 },
+ { HH12, H, 0.391052 },
+ { NH2, N2, -0.685774 },
+ { HH21, H, 0.391052 },
+ { HH22, H, 0.391052 },
+ { C, C, 0.730308 },
+ { O, O, -0.578332 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG, CB, SINGLE },
+ { CD, CG, SINGLE },
+ { NE, CD, SINGLE },
+ { CZ, NE, SINGLE },
+ { NH2, CZ, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { CG, HG1, SINGLE },
+ { CG, HG2, SINGLE },
+ { CD, HD1, SINGLE },
+ { CD, HD2, SINGLE },
+ { NE, HE, SINGLE },
+ { NH1, HH11, SINGLE },
+ { NH1, HH12, SINGLE },
+ { NH2, HH21, SINGLE },
+ { NH2, HH22, SINGLE },
+ { O, C, SINGLE },
+ { CZ, NH1, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O },
+ { NE, NH1, CZ, NH2 },
+ { CD, CZ, NE, HE },
+ { CZ, HH11, NH1, HH12 },
+ { CZ, HH21, NH2, HH22 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG, CZ, HA, HB1, HB2, HD1, HD2, HE, HG1, HG2, HH11, HH12, HH21, HH22, HN, N, NE, NH1, NH2, O }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3496, 122.45, 180, 116.67, 0.9973 },
+ { -C, N, CA, C, 1.3496, 122.45, 180, 109.86, 1.5227 },
+ { N, CA, C, +N, 1.4544, 109.86, 180, 117.12, 1.3511 },
+ { +N, CA, *C, O, 1.3511, 117.12, 180, 121.4, 1.2271 },
+ { CA, C, +N, +CA, 1.5227, 117.12, 180, 124.67, 1.4565 },
+ { N, C, *CA, CB, 1.4544, 109.86, 123.64, 112.26, 1.5552 },
+ { N, C, *CA, HA, 1.4544, 109.86, -117.93, 106.61, 1.0836 },
+ { N, CA, CB, CG, 1.4544, 110.7, 180, 115.95, 1.5475 },
+ { CG, CA, *CB, HB1, 1.5475, 115.95, 120.05, 106.4, 1.1163 },
+ { CG, CA, *CB, HB2, 1.5475, 115.95, -125.81, 109.55, 1.1124 },
+ { CA, CB, CG, CD, 1.5552, 115.95, 180, 114.01, 1.5384 },
+ { CD, CB, *CG, HG1, 1.5384, 114.01, 125.2, 108.55, 1.1121 },
+ { CD, CB, *CG, HG2, 1.5384, 114.01, -120.3, 108.96, 1.1143 },
+ { CB, CG, CD, NE, 1.5475, 114.01, 180, 107.09, 1.5034 },
+ { NE, CG, *CD, HD1, 1.5034, 107.09, 120.69, 109.41, 1.1143 },
+ { NE, CG, *CD, HD2, 1.5034, 107.09, -119.04, 111.52, 1.115 },
+ { CG, CD, NE, CZ, 1.5384, 107.09, 180, 123.05, 1.3401 },
+ { CZ, CD, *NE, HE, 1.3401, 123.05, 180, 113.14, 1.0065 },
+ { CD, NE, CZ, NH1, 1.5034, 123.05, 180, 118.06, 1.3311 },
+ { NE, CZ, NH1, HH11, 1.3401, 118.06, -178.28, 120.61, 0.9903 },
+ { HH11, CZ, *NH1, HH12, 0.9903, 120.61, 171.19, 116.29, 1.0023 },
+ { NH1, NE, *CZ, NH2, 1.3311, 118.06, 178.64, 122.14, 1.3292 },
+ { NE, CZ, NH2, HH21, 1.3401, 122.14, -174.14, 119.91, 0.9899 },
+ { HH21, CZ, *NH2, HH22, 0.9899, 119.91, 166.16, 116.88, 0.9914 }
+ };
+
+ def_patch patch = {NARG, CARG };
+};
+
+template_fragment ASN = {
+
+ template_attr attr = { ASN, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.430106 },
+ { HN, H, 0.254543 },
+ { CA, CT, 0.044609 },
+ { HA, H1, 0.059601 },
+ { CB, CT, -0.09365 },
+ { HB1, HC, 0.043321 },
+ { HB2, HC, 0.043321 },
+ { CG, C, 0.583519 },
+ { OD1, O, -0.526813 },
+ { ND2, N, -0.781735 },
+ { HD21, H, 0.355079 },
+ { HD22, H, 0.355079 },
+ { C, C, 0.617141 },
+ { O, O, -0.523909 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG, CB, SINGLE },
+ { ND2, CG, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { ND2, HD21, SINGLE },
+ { ND2, HD22, SINGLE },
+ { C, O, SINGLE },
+ { CG, OD1, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O },
+ { CB, ND2, CG, OD1 },
+ { CG, HD21, ND2, HD22 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CG, HA, HB1, HB2, HD21, HD22, HN, N, ND2, O, OD1 }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.348, 124.05, 180, 114.49, 0.9992 },
+ { -C, N, CA, C, 1.348, 124.05, 180, 105.23, 1.5245 },
+ { N, CA, C, +N, 1.451, 105.23, 180, 117.38, 1.3467 },
+ { +N, CA, *C, O, 1.3467, 117.38, 180, 120.32, 1.2282 },
+ { CA, C, +N, +CA, 1.5245, 117.38, 180, 124.88, 1.4528 },
+ { N, C, *CA, CB, 1.451, 105.23, 121.18, 113.04, 1.5627 },
+ { N, C, *CA, HA, 1.451, 105.23, -115.52, 107.63, 1.0848 },
+ { N, CA, CB, CG, 1.451, 110.91, 180, 114.3, 1.5319 },
+ { CG, CA, *CB, HB1, 1.5319, 114.3, 119.17, 107.82, 1.112 },
+ { CG, CA, *CB, HB2, 1.5319, 114.3, -123.74, 110.34, 1.1091 },
+ { CA, CB, CG, OD1, 1.5627, 114.3, 180, 122.56, 1.2323 },
+ { OD1, CB, *CG, ND2, 1.2323, 122.56, -179.19, 116.15, 1.3521 },
+ { CB, CG, ND2, HD21, 1.5319, 116.15, -179.26, 117.35, 0.9963 },
+ { HD21, CG, *ND2, HD22, 0.9963, 117.35, 178.02, 120.05, 0.9951 }
+ };
+
+ def_patch patch = {NASN, CASN };
+};
+
+template_fragment ASP = {
+
+ template_attr attr = { ASP, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.558201 },
+ { HN, H, 0.319676 },
+ { CA, CT, 0.007225 },
+ { HA, H1, 0.082375 },
+ { CB, CT, -0.047555 },
+ { HB1, HC, -0.014836 },
+ { HB2, HC, -0.014836 },
+ { CG, C, 0.745168 },
+ { OD1, O2, -0.730385 },
+ { OD2, O2, -0.730385 },
+ { C, C, 0.443199 },
+ { O, O, -0.501445 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG, CB, SINGLE },
+ { OD2, CG, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { O, C, SINGLE },
+ { CG, OD1, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O },
+ { CB, OD1, CG, OD2 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CG, HA, HB1, HB2, HN, N, O, OD1, OD2 }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3465, 125.31, 180, 112.94, 0.9966 },
+ { -C, N, CA, C, 1.3465, 125.31, 180, 105.63, 1.5315 },
+ { N, CA, C, +N, 1.449, 105.63, 180, 117.06, 1.3478 },
+ { +N, CA, *C, O, 1.3478, 117.06, 180, 120.71, 1.233 },
+ { CA, C, +N, +CA, 1.5315, 117.06, 180, 125.39, 1.4484 },
+ { N, C, *CA, CB, 1.449, 105.63, 122.33, 114.1, 1.5619 },
+ { N, C, *CA, HA, 1.449, 105.63, -116.4, 106.77, 1.0841 },
+ { N, CA, CB, CG, 1.449, 111.1, 180, 112.6, 1.5218 },
+ { CG, CA, *CB, HB1, 1.5218, 112.6, 119.22, 109.23, 1.1086 },
+ { CG, CA, *CB, HB2, 1.5218, 112.6, -121.61, 110.64, 1.108 },
+ { CA, CB, CG, OD1, 1.5619, 112.6, 180, 117.99, 1.2565 },
+ { OD1, CB, *CG, OD2, 1.2565, 117.99, -170.23, 117.7, 1.2541 }
+ };
+
+ def_patch patch = {NASP, CASP };
+};
+
+template_fragment CYS = {
+
+ template_attr attr = { CYS, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.396165 },
+ { HN, H, 0.295187 },
+ { CA, CT, -0.073501 },
+ { HA, H1, 0.14051 },
+ { CB, CT, -0.221371 },
+ { HB1, H1, 0.146537 },
+ { HB2, H1, 0.146537 },
+ { SG, SH, -0.285182 },
+ { HG1, HS, 0.189274 },
+ { C, C, 0.643035 },
+ { O, O, -0.584861 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { SG, CB, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { SG, HG1, SINGLE },
+ { O, C, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, HA, HB1, HB2, HG1, HN, N, O, SG }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3479, 123.93, 180, 114.77, 0.9982 },
+ { -C, N, CA, C, 1.3479, 123.93, 180, 105.89, 1.5202 },
+ { N, CA, C, +N, 1.4533, 105.89, 180, 118.3, 1.3498 },
+ { +N, CA, *C, O, 1.3498, 118.3, 180, 120.59, 1.2306 },
+ { CA, C, +N, +CA, 1.5202, 118.3, 180, 124.5, 1.4548 },
+ { N, C, *CA, CB, 1.4533, 105.89, 121.79, 111.98, 1.5584 },
+ { N, C, *CA, HA, 1.4533, 105.89, -116.34, 107.71, 1.0837 },
+ { N, CA, CB, SG, 1.4533, 111.56, 180, 113.87, 1.8359 },
+ { SG, CA, *CB, HB1, 1.8359, 113.87, 119.91, 107.24, 1.1134 },
+ { SG, CA, *CB, HB2, 1.8359, 113.87, -125.32, 109.82, 1.1124 },
+ { CA, CB, SG, HG1, 1.5584, 113.87, 176.96, 97.15, 1.3341 }
+ };
+
+ def_patch patch = {NCYS, CCYS };
+};
+
+template_fragment GLN = {
+
+ template_attr attr = { GLN, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.387353 },
+ { HN, H, 0.300605 },
+ { CA, CT, 0.03747 },
+ { HA, H1, 0.152255 },
+ { CB, CT, -0.032112 },
+ { HB1, HC, 0.030995 },
+ { HB2, HC, 0.030995 },
+ { CG, CT, -0.020264 },
+ { HG1, HC, 0.030791 },
+ { HG2, HC, 0.030791 },
+ { CD, C, 0.667812 },
+ { OE1, O, -0.628483 },
+ { NE2, N, -0.883393 },
+ { HE21, H, 0.408312 },
+ { HE22, H, 0.408312 },
+ { C, C, 0.418577 },
+ { O, O, -0.56531 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG, CB, SINGLE },
+ { CD, CG, SINGLE },
+ { NE2, CD, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { CG, HG1, SINGLE },
+ { CG, HG2, SINGLE },
+ { NE2, HE21, SINGLE },
+ { NE2, HE22, SINGLE },
+ { O, C, SINGLE },
+ { CD, OE1, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O },
+ { CG, NE2, CD, OE1 },
+ { CD, HE21, NE2, HE22 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG, HA, HB1, HB2, HE21, HE22, HG1, HG2, HN, N, NE2, O, OE1 }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3477, 123.93, 180, 114.45, 0.9984 },
+ { -C, N, CA, C, 1.3477, 123.93, 180, 106.57, 1.518 },
+ { N, CA, C, +N, 1.4506, 106.57, 180, 117.72, 1.3463 },
+ { +N, CA, *C, O, 1.3463, 117.72, 180, 120.59, 1.2291 },
+ { CA, C, +N, +CA, 1.518, 117.72, 180, 124.35, 1.4461 },
+ { N, C, *CA, CB, 1.4506, 106.57, 121.91, 111.68, 1.5538 },
+ { N, C, *CA, HA, 1.4506, 106.57, -116.82, 107.53, 1.0832 },
+ { N, CA, CB, CG, 1.4506, 111.44, 180, 115.52, 1.5534 },
+ { CG, CA, *CB, HB1, 1.5534, 115.52, 120.93, 106.8, 1.1147 },
+ { CG, CA, *CB, HB2, 1.5534, 115.52, -124.58, 109.34, 1.114 },
+ { CA, CB, CG, CD, 1.5538, 115.52, 180, 112.5, 1.532 },
+ { CD, CB, *CG, HG1, 1.532, 112.5, 118.69, 110.41, 1.1112 },
+ { CD, CB, *CG, HG2, 1.532, 112.5, -121.91, 110.74, 1.1094 },
+ { CB, CG, CD, OE1, 1.5534, 112.5, 180, 121.52, 1.2294 },
+ { OE1, CG, *CD, NE2, 1.2294, 121.52, 179.57, 116.84, 1.353 },
+ { CG, CD, NE2, HE21, 1.532, 116.84, -179.72, 116.86, 0.9959 },
+ { HE21, CD, *NE2, HE22, 0.9959, 116.86, -178.91, 119.83, 0.9943 }
+ };
+
+ def_patch patch = {NGLN, CGLN };
+};
+
+template_fragment GLU = {
+
+ template_attr attr = { GLU, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.423392 },
+ { HN, H, 0.306811 },
+ { CA, CT, 0.031633 },
+ { HA, H1, 0.0651 },
+ { CB, CT, 0.074772 },
+ { HB1, HC, -0.003535 },
+ { HB2, HC, -0.003535 },
+ { CG, CT, -0.033909 },
+ { HG1, HC, -0.004135 },
+ { HG2, HC, -0.004135 },
+ { CD, C, 0.765188 },
+ { OE1, O2, -0.824035 },
+ { OE2, O2, -0.824035 },
+ { C, C, 0.469735 },
+ { O, O, -0.592528 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG, CB, SINGLE },
+ { CD, CG, SINGLE },
+ { OE2, CD, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { CG, HG1, SINGLE },
+ { CG, HG2, SINGLE },
+ { O, C, SINGLE },
+ { CD, OE1, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O },
+ { CG, OE1, CD, OE2 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG, HA, HB1, HB2, HG1, HG2, HN, N, O, OE1, OE2 }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3471, 124.45, 180, 113.99, 0.9961 },
+ { -C, N, CA, C, 1.3471, 124.45, 180, 107.27, 1.5216 },
+ { N, CA, C, +N, 1.4512, 107.27, 180, 117.25, 1.3501 },
+ { +N, CA, *C, O, 1.3501, 117.25, 180, 121.07, 1.2306 },
+ { CA, C, +N, +CA, 1.5216, 117.25, 180, 124.3, 1.453 },
+ { N, C, *CA, CB, 1.4512, 107.27, 121.9, 111.71, 1.5516 },
+ { N, C, *CA, HA, 1.4512, 107.27, -118.06, 107.26, 1.0828 },
+ { N, CA, CB, CG, 1.4512, 111.04, 180, 115.69, 1.5557 },
+ { CG, CA, *CB, HB1, 1.5557, 115.69, 121.22, 108.16, 1.1145 },
+ { CG, CA, *CB, HB2, 1.5557, 115.69, -123.65, 109.81, 1.1131 },
+ { CA, CB, CG, CD, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { CD, CB, *CG, HG1, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { CD, CB, *CG, HG2, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { CB, CG, CD, OE1, 1.5557, 115.73, 180, 114.99, 1.259 },
+ { OE1, CG, *CD, OE2, 1.259, 114.99, -179.1, 120.08, 1.2532 }
+ };
+
+ def_patch patch = {NGLU, CGLU };
+};
+
+template_fragment GLY = {
+
+ template_attr attr = { GLY, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.374282 },
+ { HN, H, 0.253981 },
+ { CA, CT, -0.128844 },
+ { HA1, H0, 0.088859 },
+ { HA2, H0, 0.088859 },
+ { C, C, 0.580584 },
+ { O, O, -0.509157 }
+ };
+
+ tbond_list bond = {
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA1, SINGLE },
+ { CA, HA2, SINGLE },
+ { O, C, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O }
+ };
+
+ tgroup_list group = {
+ { C, CA, HA1, HA2, HN, N, O }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3475, 122.82, 180, 115.62, 0.9992 },
+ { -C, N, CA, C, 1.3475, 122.82, 180, 108.94, 1.4971 },
+ { N, CA, C, +N, 1.4553, 108.94, 180, 117.6, 1.3479 },
+ { +N, CA, *C, O, 1.3479, 117.6, 180, 120.85, 1.2289 },
+ { CA, C, +N, +CA, 1.4971, 117.6, 180, 124.08, 1.456 },
+ { N, C, *CA, HA1, 1.4553, 108.94, 117.86, 108.03, 1.0814 },
+ { N, C, *CA, HA2, 1.4553, 108.94, -118.12, 107.95, 1.0817 }
+ };
+
+ def_patch patch = {NGLY, CGLY };
+};
+
+template_fragment HIE = {
+
+ template_attr attr = { HIE, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.52812 },
+ { HN, H, 0.281695 },
+ { CA, CT, 0.031249 },
+ { HA, H1, 0.085175 },
+ { CB, CT, -0.152267 },
+ { HB1, HC, 0.054608 },
+ { HB2, HC, 0.054608 },
+ { CG, CC, 0.278406 },
+ { ND1, NB, -0.423316 },
+ { CE1, CR, 0.02596 },
+ { HE1, H5, 0.126832 },
+ { NE2, NA, -0.097984 },
+ { HE2, H, 0.266865 },
+ { CD2, CW, -0.297563 },
+ { HD2, H4, 0.160413 },
+ { C, C, 0.662405 },
+ { O, O, -0.528966 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG, CB, SINGLE },
+ { ND1, CG, SINGLE },
+ { NE2, CD2, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { NE2, CE1, SINGLE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { NE2, HE2, SINGLE },
+ { CD2, HD2, SINGLE },
+ { CE1, HE1, SINGLE },
+ { O, C, SINGLE },
+ { CD2, CG, SINGLE },
+ { CE1, ND1, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O },
+ { CE1, CD2, NE2, HE2 },
+ { CG, NE2, CD2, HD2 },
+ { ND1, NE2, CE1, HE1 },
+ { ND1, CD2, CG, CB }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD2, CE1, CG, HA, HB1, HB2, HD2, HE1, HE2, HN, N, ND1, NE2, O }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3472, 124.16, 180, 114.36, 0.9991 },
+ { -C, N, CA, C, 1.3472, 124.16, 180, 106.43, 1.5166 },
+ { N, CA, C, +N, 1.4532, 106.43, 180, 116.97, 1.3446 },
+ { +N, CA, *C, O, 1.3446, 116.97, 180, 120.68, 1.229 },
+ { CA, C, +N, +CA, 1.5166, 116.97, 180, 124.95, 1.4505 },
+ { N, C, *CA, CB, 1.4532, 106.43, 123.52, 111.67, 1.5578 },
+ { N, C, *CA, HA, 1.4532, 106.43, -116.49, 107.08, 1.0833 },
+ { N, CA, CB, CG, 1.4532, 112.82, 180, 116.94, 1.5109 },
+ { CG, CA, *CB, HB1, 1.5109, 116.94, 119.8, 107.91, 1.1114 },
+ { CG, CA, *CB, HB2, 1.5109, 116.94, -124.04, 109.5, 1.1101 },
+ { CA, CB, CG, ND1, 1.5578, 116.94, 90, 120.17, 1.3859 },
+ { ND1, CB, *CG, CD2, 1.3859, 120.17, -178.26, 129.71, 1.3596 },
+ { CB, CG, ND1, CE1, 1.5109, 120.17, -179.2, 105.2, 1.317 },
+ { CB, CG, CD2, NE2, 1.5109, 129.71, 178.66, 105.8, 1.3782 },
+ { NE2, ND1, *CE1, HE1, 1.3539, 111.76, 179.69, 124.58, 1.0929 },
+ { CE1, CD2, *NE2, HE2, 1.3539, 107.15, -178.69, 125.86, 0.9996 },
+ { NE2, CG, *CD2, HD2, 1.3782, 105.8, -179.35, 129.89, 1.0809 }
+ };
+
+ def_patch patch = {NHIE, CHIE };
+};
+
+template_fragment HIP = {
+
+ template_attr attr = { HIP, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.150599 },
+ { HN, H, 0.174903 },
+ { CA, CT, -0.139355 },
+ { HA, H1, 0.103647 },
+ { CB, CT, -0.105724 },
+ { HB1, HC, 0.102146 },
+ { HB2, HC, 0.102146 },
+ { CG, CC, 0.051128 },
+ { ND1, NA, 0.0021 },
+ { HD1, H, 0.258443 },
+ { CE1, CR, -0.033333 },
+ { HE1, H5, 0.218884 },
+ { NE2, NA, -0.140978 },
+ { HE2, H, 0.353373 },
+ { CD2, CW, -0.143848 },
+ { HD2, H4, 0.213519 },
+ { C, C, 0.675645 },
+ { O, O, -0.542097 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG, CB, SINGLE },
+ { ND1, CG, SINGLE },
+ { CE1, ND1, SINGLE },
+ { NE2, CD2, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { ND1, HD1, SINGLE },
+ { NE2, HE2, SINGLE },
+ { CD2, HD2, SINGLE },
+ { CE1, HE1, SINGLE },
+ { O, C, SINGLE },
+ { CD2, CG, SINGLE },
+ { NE2, CE1, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O },
+ { CG, CE1, ND1, HD1 },
+ { CE1, CD2, NE2, HE2 },
+ { CG, NE2, CD2, HD2 },
+ { ND1, NE2, CE1, HE1 },
+ { ND1, CD2, CG, CB }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD2, CE1, CG, HA, HB1, HB2, HD1, HD2, HE1, HE2, HN, N, ND1, NE2, O }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3489, 123.93, 180, 118.8, 1.0041 },
+ { -C, N, CA, C, 1.3489, 123.93, 180, 112.03, 1.5225 },
+ { N, CA, C, +N, 1.4548, 112.03, 180, 116.49, 1.3464 },
+ { +N, CA, *C, O, 1.3464, 116.49, 180, 121.2, 1.2284 },
+ { CA, C, +N, +CA, 1.5225, 116.49, 180, 124.24, 1.4521 },
+ { N, C, *CA, CB, 1.4548, 112.03, 125.13, 109.38, 1.5533 },
+ { N, C, *CA, HA, 1.4548, 112.03, -119.2, 106.72, 1.0832 },
+ { N, CA, CB, CG, 1.4548, 112.25, 180, 114.18, 1.5168 },
+ { CG, CA, *CB, HB1, 1.5168, 114.18, 122.5, 108.99, 1.1116 },
+ { CG, CA, *CB, HB2, 1.5168, 114.18, -121.51, 108.97, 1.1132 },
+ { CA, CB, CG, ND1, 1.5533, 114.18, 90, 122.94, 1.3718 },
+ { ND1, CB, *CG, CD2, 1.3718, 122.94, -165.26, 128.93, 1.3549 },
+ { CB, CG, ND1, CE1, 1.5168, 122.94, -167.62, 108.9, 1.3262 },
+ { CB, CG, CD2, NE2, 1.5168, 128.93, 167.13, 106.93, 1.3727 },
+ { NE2, ND1, *CE1, HE1, 1.3256, 108.5, 178.39, 125.76, 1.0799 },
+ { CE1, CD2, *NE2, HE2, 1.3256, 108.82, -172.94, 125.52, 1.002 },
+ { CE1, CG, *ND1, HD1, 1.3262, 108.9, 171.49, 126.09, 1.0018 },
+ { NE2, CG, *CD2, HD2, 1.3727, 106.93, -174.49, 128.41, 1.0867 }
+ };
+
+ def_patch patch = {NHIP, CHIP };
+};
+
+template_fragment HIS = {
+
+ template_attr attr = { HIS, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.506799 },
+ { HN, H, 0.351021 },
+ { CA, CT, 0.119066 },
+ { HA, H1, 0.137761 },
+ { CB, CT, -0.122638 },
+ { HB1, HC, 0.086329 },
+ { HB2, HC, 0.086329 },
+ { CG, CC, -0.001547 },
+ { ND1, NA, -0.205785 },
+ { HD1, H, 0.318273 },
+ { CE1, CR, 0.147273 },
+ { HE1, H5, 0.122182 },
+ { NE2, NB, -0.601482 },
+ { CD2, CV, 0.043744 },
+ { HD2, H4, 0.110157 },
+ { C, C, 0.515947 },
+ { O, O, -0.599831 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG, CB, SINGLE },
+ { ND1, CG, SINGLE },
+ { CE1, ND1, SINGLE },
+ { NE2, CD2, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { ND1, HD1, SINGLE },
+ { CD2, HD2, SINGLE },
+ { CE1, HE1, SINGLE },
+ { O, C, SINGLE },
+ { CG, CD2, SINGLE },
+ { CE1, NE2, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O },
+ { CG, CE1, ND1, HD1 },
+ { CG, NE2, CD2, HD2 },
+ { ND1, NE2, CE1, HE1 },
+ { ND1, CD2, CG, CB }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD2, CE1, CG, HA, HB1, HB2, HD1, HD2, HE1, HN, N, ND1, NE2, O }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3475, 123.27, 180, 115.21, 0.9988 },
+ { -C, N, CA, C, 1.3475, 123.27, 180, 107.7, 1.5166 },
+ { N, CA, C, +N, 1.4521, 107.7, 180, 117.57, 1.3509 },
+ { +N, CA, *C, O, 1.3509, 117.57, 180, 120.24, 1.2273 },
+ { CA, C, +N, +CA, 1.5166, 117.57, 180, 123.72, 1.4545 },
+ { N, C, *CA, CB, 1.4521, 107.7, 122.46, 109.99, 1.5519 },
+ { N, C, *CA, HA, 1.4521, 107.7, -117.49, 107.37, 1.083 },
+ { N, CA, CB, CG, 1.4521, 112.12, 180, 114.05, 1.5041 },
+ { CG, CA, *CB, HB1, 1.5041, 114.05, 121.17, 109.01, 1.1118 },
+ { CG, CA, *CB, HB2, 1.5041, 114.05, -122.36, 109.53, 1.1121 },
+ { CA, CB, CG, ND1, 1.5519, 114.05, 90, 124.1, 1.3783 },
+ { ND1, CB, *CG, CD2, 1.3783, 124.1, -171.29, 129.6, 1.3597 },
+ { CB, CG, ND1, CE1, 1.5041, 124.1, -173.21, 107.03, 1.3549 },
+ { CB, CG, CD2, NE2, 1.5041, 129.6, 171.99, 110.03, 1.3817 },
+ { NE2, ND1, *CE1, HE1, 1.3166, 111.63, -179.63, 123.89, 1.0932 },
+ { CE1, CG, *ND1, HD1, 1.3549, 107.03, -174.65, 126.26, 1.0005 },
+ { NE2, CG, *CD2, HD2, 1.3817, 110.03, -177.85, 129.63, 1.0834 }
+ };
+
+ def_patch patch = {NHIS, CHIS };
+};
+
+template_fragment ILE = {
+
+ template_attr attr = { ILE, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.451047 },
+ { HN, H, 0.328831 },
+ { CA, CT, -0.101874 },
+ { HA, H1, 0.174193 },
+ { CB, CT, 0.062238 },
+ { HB, HC, 0.061662 },
+ { CG2, CT, -0.129989 },
+ { HG21, HC, 0.030227 },
+ { HG22, HC, 0.030227 },
+ { HG23, HC, 0.030227 },
+ { CG1, CT, 0.02223 },
+ { HG11, HC, 0.011551 },
+ { HG12, HC, 0.011551 },
+ { CD, CT, -0.101251 },
+ { HD1, HC, 0.023792 },
+ { HD2, HC, 0.023792 },
+ { HD3, HC, 0.023792 },
+ { C, C, 0.569383 },
+ { O, O, -0.619535 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG1, CB, SINGLE },
+ { CG2, CB, SINGLE },
+ { CD, CG1, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB, SINGLE },
+ { CG1, HG11, SINGLE },
+ { CG1, HG12, SINGLE },
+ { CG2, HG21, SINGLE },
+ { CG2, HG22, SINGLE },
+ { CG2, HG23, SINGLE },
+ { CD, HD1, SINGLE },
+ { CD, HD2, SINGLE },
+ { CD, HD3, SINGLE },
+ { O, C, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG1, CG2, HA, HB, HD1, HD2, HD3, HG11, HG12, HG21, HG22, HG23, HN, N, O }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.347, 124.16, 180, 114.19, 0.9978 },
+ { -C, N, CA, C, 1.347, 124.16, 180, 106.35, 1.519 },
+ { N, CA, C, +N, 1.4542, 106.35, 180, 117.97, 1.3465 },
+ { +N, CA, *C, O, 1.3465, 117.97, 180, 120.59, 1.23 },
+ { CA, C, +N, +CA, 1.519, 117.97, 180, 124.21, 1.4467 },
+ { N, C, *CA, CB, 1.4542, 106.35, 124.22, 112.93, 1.5681 },
+ { N, C, *CA, HA, 1.4542, 106.35, -115.63, 106.81, 1.0826 },
+ { N, CA, CB, CG1, 1.4542, 112.79, 180, 113.63, 1.5498 },
+ { CG1, CA, *CB, HB, 1.5498, 113.63, 114.55, 104.48, 1.1195 },
+ { CG1, CA, *CB, CG2, 1.5498, 113.63, -130.04, 113.93, 1.5452 },
+ { CA, CB, CG2, HG21, 1.5681, 113.93, -171.3, 110.61, 1.11 },
+ { HG21, CB, *CG2, HG22, 1.11, 110.61, 119.35, 110.9, 1.1102 },
+ { HG21, CB, *CG2, HG23, 1.11, 110.61, -120.09, 110.97, 1.1105 },
+ { CA, CB, CG1, CD, 1.5681, 113.63, 180, 114.09, 1.5381 },
+ { CD, CB, *CG1, HG11, 1.5381, 114.09, 122.36, 109.78, 1.113 },
+ { CD, CB, *CG1, HG12, 1.5381, 114.09, -120.59, 108.89, 1.1141 },
+ { CB, CG1, CD, HD1, 1.5498, 114.09, -176.78, 110.31, 1.1115 },
+ { HD1, CG1, *CD, HD2, 1.1115, 110.31, 119.75, 110.65, 1.1113 },
+ { HD1, CG1, *CD, HD3, 1.1115, 110.31, -119.7, 111.02, 1.1103 }
+ };
+
+ def_patch patch = {NILE, CILE };
+};
+
+template_fragment LEU = {
+
+ template_attr attr = { LEU, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.355153 },
+ { HN, H, 0.262417 },
+ { CA, CT, -0.101497 },
+ { HA, H1, 0.136951 },
+ { CB, CT, -0.144399 },
+ { HB1, HC, 0.052533 },
+ { HB2, HC, 0.052533 },
+ { CG, CT, 0.191982 },
+ { HG, HC, 0.000825 },
+ { CD1, CT, -0.123036 },
+ { HD11, HC, 0.022376 },
+ { HD12, HC, 0.022376 },
+ { HD13, HC, 0.022376 },
+ { CD2, CT, -0.123036 },
+ { HD21, HC, 0.022376 },
+ { HD22, HC, 0.022376 },
+ { HD23, HC, 0.022376 },
+ { C, C, 0.573471 },
+ { O, O, -0.557847 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG, CB, SINGLE },
+ { CD1, CG, SINGLE },
+ { CD2, CG, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { CG, HG, SINGLE },
+ { CD1, HD11, SINGLE },
+ { CD1, HD12, SINGLE },
+ { CD1, HD13, SINGLE },
+ { CD2, HD21, SINGLE },
+ { CD2, HD22, SINGLE },
+ { CD2, HD23, SINGLE },
+ { O, C, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD1, CD2, CG, HA, HB1, HB2, HD11, HD12, HD13, HD21, HD22, HD23, HG, HN, N, O }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3474, 124.31, 180, 114.26, 0.9979 },
+ { -C, N, CA, C, 1.3474, 124.31, 180, 106.05, 1.5184 },
+ { N, CA, C, +N, 1.4508, 106.05, 180, 117.93, 1.3463 },
+ { +N, CA, *C, O, 1.3463, 117.93, 180, 120.56, 1.2299 },
+ { CA, C, +N, +CA, 1.5184, 117.93, 180, 124.26, 1.4467 },
+ { N, C, *CA, CB, 1.4508, 106.05, 121.52, 112.12, 1.5543 },
+ { N, C, *CA, HA, 1.4508, 106.05, -116.5, 107.57, 1.0824 },
+ { N, CA, CB, CG, 1.4508, 111.19, 180, 117.46, 1.5472 },
+ { CG, CA, *CB, HB1, 1.5472, 117.46, 120.98, 107.17, 1.1145 },
+ { CG, CA, *CB, HB2, 1.5472, 117.46, -124.67, 108.98, 1.1126 },
+ { CA, CB, CG, CD1, 1.5543, 117.46, 180, 110.48, 1.5361 },
+ { CD1, CB, *CG, CD2, 1.5361, 110.48, -123.75, 112.57, 1.536 },
+ { CD1, CD2, *CG, HG, 1.5361, 110.26, -116.63, 108.02, 1.1168 },
+ { CB, CG, CD1, HD11, 1.5472, 110.48, 177.33, 110.54, 1.1111 },
+ { HD11, CG, *CD1, HD12, 1.1111, 110.54, 119.96, 110.62, 1.1112 },
+ { HD11, CG, *CD1, HD13, 1.1111, 110.54, -119.85, 110.69, 1.1108 },
+ { CB, CG, CD2, HD21, 1.5472, 112.57, 178.96, 110.32, 1.1116 },
+ { HD21, CG, *CD2, HD22, 1.1116, 110.32, 119.71, 111.69, 1.1086 },
+ { HD21, CG, *CD2, HD23, 1.1116, 110.32, -119.61, 110.49, 1.1115 }
+ };
+
+ def_patch patch = {NLEU, CLEU };
+};
+
+template_fragment LYS = {
+
+ template_attr attr = { LYS, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.435875 },
+ { HN, H, 0.251302 },
+ { CA, CT, -0.038773 },
+ { HA, H1, 0.129478 },
+ { CB, CT, -0.108273 },
+ { HB1, HC, 0.045214 },
+ { HB2, HC, 0.045214 },
+ { CG, CT, 0.033341 },
+ { HG1, HC, 0.010208 },
+ { HG2, HC, 0.010208 },
+ { CD, CT, -0.047841 },
+ { HD1, HC, 0.070715 },
+ { HD2, HC, 0.070715 },
+ { CE, CT, -0.069974 },
+ { HE1, HP, 0.119522 },
+ { HE2, HP, 0.119522 },
+ { NZ, N3, -0.250358 },
+ { HZ1, H, 0.294561 },
+ { HZ2, H, 0.294561 },
+ { HZ3, H, 0.294561 },
+ { C, C, 0.725129 },
+ { O, O, -0.563157 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG, CB, SINGLE },
+ { CD, CG, SINGLE },
+ { CE, CD, SINGLE },
+ { NZ, CE, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { CG, HG1, SINGLE },
+ { CG, HG2, SINGLE },
+ { CD, HD1, SINGLE },
+ { CD, HD2, SINGLE },
+ { CE, HE1, SINGLE },
+ { CE, HE2, SINGLE },
+ { O, C, SINGLE },
+ { NZ, HZ1, SINGLE },
+ { NZ, HZ2, SINGLE },
+ { NZ, HZ3, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CE, CG, HA, HB1, HB2, HD1, HD2, HE1, HE2, HG1, HG2, HN, HZ1, HZ2, HZ3, N, NZ, O }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3482, 123.57, 180, 115.11, 0.9988 },
+ { -C, N, CA, C, 1.3482, 123.57, 180, 107.29, 1.5187 },
+ { N, CA, C, +N, 1.4504, 107.29, 180, 117.27, 1.3478 },
+ { +N, CA, *C, O, 1.3478, 117.27, 180, 120.79, 1.2277 },
+ { CA, C, +N, +CA, 1.5187, 117.27, 180, 124.91, 1.4487 },
+ { N, C, *CA, CB, 1.4504, 107.29, 122.23, 111.36, 1.5568 },
+ { N, C, *CA, HA, 1.4504, 107.29, -116.88, 107.36, 1.0833 },
+ { N, CA, CB, CG, 1.4504, 111.47, 180, 115.76, 1.5435 },
+ { CG, CA, *CB, HB1, 1.5435, 115.76, 120.9, 107.11, 1.1146 },
+ { CG, CA, *CB, HB2, 1.5435, 115.76, -124.48, 108.99, 1.1131 },
+ { CA, CB, CG, CD, 1.5568, 115.76, 180, 113.28, 1.5397 },
+ { CD, CB, *CG, HG1, 1.5397, 113.28, 120.74, 109.1, 1.1138 },
+ { CD, CB, *CG, HG2, 1.5397, 113.28, -122.34, 108.99, 1.1143 },
+ { CB, CG, CD, CE, 1.5435, 113.28, 180, 112.33, 1.535 },
+ { CE, CG, *CD, HD1, 1.535, 112.33, 122.25, 108.41, 1.1141 },
+ { CE, CG, *CD, HD2, 1.535, 112.33, -121.59, 108.13, 1.1146 },
+ { CG, CD, CE, NZ, 1.5397, 112.33, 180, 110.46, 1.4604 },
+ { NZ, CD, *CE, HE1, 1.4604, 110.46, 119.91, 110.51, 1.1128 },
+ { NZ, CD, *CE, HE2, 1.4604, 110.46, -120.02, 110.57, 1.1123 },
+ { CD, CE, NZ, HZ1, 1.535, 110.46, 179.92, 110.02, 1.0404 },
+ { HZ1, CE, *NZ, HZ2, 1.0404, 110.02, 120.27, 109.5, 1.0402 },
+ { HZ1, CE, *NZ, HZ3, 1.0404, 110.02, -120.13, 109.4, 1.0401 }
+ };
+
+ def_patch patch = {NLYS, CLYS };
+};
+
+template_fragment MET = {
+
+ template_attr attr = { MET, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.394918 },
+ { HN, H, 0.280537 },
+ { CA, CT, -0.087681 },
+ { HA, H1, 0.12308 },
+ { CB, CT, 0.019227 },
+ { HB1, HC, 0.04884 },
+ { HB2, HC, 0.04884 },
+ { CG, CT, -0.208167 },
+ { HG1, H1, 0.124228 },
+ { HG2, H1, 0.124228 },
+ { SD, S, -0.211958 },
+ { CE, CT, -0.284698 },
+ { HE1, H1, 0.128394 },
+ { HE2, H1, 0.128394 },
+ { HE3, H1, 0.128394 },
+ { C, C, 0.599684 },
+ { O, O, -0.566424 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG, CB, SINGLE },
+ { SD, CG, SINGLE },
+ { CE, SD, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { CG, HG1, SINGLE },
+ { CG, HG2, SINGLE },
+ { CE, HE1, SINGLE },
+ { CE, HE2, SINGLE },
+ { CE, HE3, SINGLE },
+ { O, C, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CE, CG, HA, HB1, HB2, HE1, HE2, HE3, HG1, HG2, HN, N, O, SD }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3478, 124.21, 180, 114.39, 0.9978 },
+ { -C, N, CA, C, 1.3478, 124.21, 180, 106.31, 1.5195 },
+ { N, CA, C, +N, 1.451, 106.31, 180, 117.74, 1.3471 },
+ { +N, CA, *C, O, 1.3471, 117.74, 180, 120.64, 1.2288 },
+ { CA, C, +N, +CA, 1.5195, 117.74, 180, 124.52, 1.4471 },
+ { N, C, *CA, CB, 1.451, 106.31, 121.62, 111.88, 1.5546 },
+ { N, C, *CA, HA, 1.451, 106.31, -116.98, 107.57, 1.0832 },
+ { N, CA, CB, CG, 1.451, 111.25, 180, 115.92, 1.546 },
+ { CG, CA, *CB, HB1, 1.546, 115.92, 120.56, 106.9, 1.1153 },
+ { CG, CA, *CB, HB2, 1.546, 115.92, -124.8, 109.38, 1.1129 },
+ { CA, CB, CG, SD, 1.5546, 115.92, 180, 110.28, 1.8219 },
+ { SD, CB, *CG, HG1, 1.8219, 110.28, 120.5, 110.34, 1.1106 },
+ { SD, CB, *CG, HG2, 1.8219, 110.28, -121.16, 109.64, 1.1119 },
+ { CB, CG, SD, CE, 1.546, 110.28, 180, 98.94, 1.8206 },
+ { CG, SD, CE, HE1, 1.8219, 98.94, -179.42, 110.91, 1.1111 },
+ { HE1, SD, *CE, HE2, 1.1111, 110.91, 119.95, 111.03, 1.1115 },
+ { HE1, SD, *CE, HE3, 1.1111, 110.91, -119.95, 111.09, 1.1112 }
+ };
+
+ def_patch patch = {NMET, CMET };
+};
+
+template_fragment PHE = {
+
+ template_attr attr = { PHE, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.37129 },
+ { HN, H, 0.234053 },
+ { CA, CT, -0.030057 },
+ { HA, H1, 0.102448 },
+ { CB, CT, -0.09872 },
+ { HB1, HC, 0.060989 },
+ { HB2, HC, 0.060989 },
+ { CG, CA, 0.021313 },
+ { CD1, CA, -0.083109 },
+ { HD1, HA, 0.098466 },
+ { CE1, CA, -0.156974 },
+ { HE1, HA, 0.123731 },
+ { CZ, CA, -0.099824 },
+ { HZ, HA, 0.114679 },
+ { CE2, CA, -0.156974 },
+ { HE2, HA, 0.123731 },
+ { CD2, CA, -0.083109 },
+ { HD2, HA, 0.098466 },
+ { C, C, 0.547987 },
+ { O, O, -0.506795 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG, CB, SINGLE },
+ { CD2, CG, SINGLE },
+ { CE1, CD1, SINGLE },
+ { CZ, CE2, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { CD1, HD1, SINGLE },
+ { CD2, HD2, SINGLE },
+ { CE1, HE1, SINGLE },
+ { O, C, SINGLE },
+ { CD1, CG, SINGLE },
+ { CZ, CE1, SINGLE },
+ { CE2, CD2, SINGLE },
+ { CE2, HE2, SINGLE },
+ { CZ, HZ, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O },
+ { CG, CE2, CD2, HD2 },
+ { CZ, CD2, CE2, HE2 },
+ { CE1, CE2, CZ, HZ },
+ { CD1, CZ, CE1, HE1 },
+ { CG, CE1, CD1, HD1 },
+ { CD1, CD2, CG, CB }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD1, CD2, CE1, CE2, CG, CZ, HA, HB1, HB2, HD1, HD2, HE1, HE2, HN, HZ, N, O }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3476, 123.89, 180, 114.47, 0.9987 },
+ { -C, N, CA, C, 1.3476, 123.89, 180, 106.38, 1.5229 },
+ { N, CA, C, +N, 1.4504, 106.38, 180, 117.65, 1.3483 },
+ { +N, CA, *C, O, 1.3483, 117.65, 180, 120.49, 1.2287 },
+ { CA, C, +N, +CA, 1.5229, 117.65, 180, 124.1, 1.4523 },
+ { N, C, *CA, CB, 1.4504, 106.38, 122.49, 112.45, 1.5594 },
+ { N, C, *CA, HA, 1.4504, 106.38, -115.63, 107.05, 1.0832 },
+ { N, CA, CB, CG, 1.4504, 111.63, 180, 112.76, 1.5109 },
+ { CG, CA, *CB, HB1, 1.5109, 112.76, 118.27, 109.1, 1.1119 },
+ { CG, CA, *CB, HB2, 1.5109, 112.76, -123.83, 111.11, 1.1113 },
+ { CA, CB, CG, CD1, 1.5594, 112.76, 90, 120.32, 1.4059 },
+ { CD1, CB, *CG, CD2, 1.4059, 120.32, -177.96, 120.76, 1.4062 },
+ { CB, CG, CD1, CE1, 1.5109, 120.32, -177.37, 120.63, 1.4006 },
+ { CE1, CG, *CD1, HD1, 1.4006, 120.63, 179.7, 119.65, 1.0814 },
+ { CB, CG, CD2, CE2, 1.5109, 120.76, 177.2, 120.62, 1.4002 },
+ { CE2, CG, *CD2, HD2, 1.4002, 120.62, -178.69, 119.99, 1.0811 },
+ { CG, CD1, CE1, CZ, 1.4059, 120.63, -0.12, 119.93, 1.4004 },
+ { CZ, CD1, *CE1, HE1, 1.4004, 119.93, -179.69, 120.01, 1.0808 },
+ { CZ, CD2, *CE2, HE2, 1.4, 119.96, -179.93, 119.87, 1.0811 },
+ { CE1, CE2, *CZ, HZ, 1.4004, 119.98, 179.51, 119.97, 1.0807 }
+ };
+
+ def_patch patch = {NPHE, CPHE };
+};
+
+template_fragment PRO = {
+
+ template_attr attr = { PRO, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.088116 },
+ { CD, CT, -0.011906 },
+ { HD1, H1, 0.043951 },
+ { HD2, H1, 0.04395 },
+ { CG, CT, 0.013059 },
+ { HG1, HC, 0.019574 },
+ { HG2, HC, 0.019574 },
+ { CB, CT, -0.003351 },
+ { HB1, HC, 0.019352 },
+ { HB2, HC, 0.019352 },
+ { CA, CT, -0.034577 },
+ { HA, H1, 0.059977 },
+ { C, C, 0.33372 },
+ { O, O, -0.434559 }
+ };
+
+ tbond_list bond = {
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { N, CA, SINGLE },
+ { CA, CB, SINGLE },
+ { CB, CG, SINGLE },
+ { CG, CD, SINGLE },
+ { N, CD, SINGLE },
+ { HA, CA, SINGLE },
+ { HG1, CG, SINGLE },
+ { HG2, CG, SINGLE },
+ { HD1, CD, SINGLE },
+ { HD2, CD, SINGLE },
+ { HB1, CB, SINGLE },
+ { HB2, CB, SINGLE },
+ { O, C, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CD, N, CA },
+ { CA, +N, C, O }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG, HA, HB1, HB2, HD1, HD2, HG1, HG2, N, O }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, CD, 1.3366, 122.94, 178.51, 112.75, 1.4624 },
+ { -C, N, CA, C, 1.3366, 122.94, -76.12, 110.86, 1.5399 },
+ { N, CA, C, +N, 1.4585, 110.86, 180, 114.75, 1.3569 },
+ { +N, CA, *C, O, 1.3569, 114.75, 177.15, 120.46, 1.2316 },
+ { CA, C, +N, +CA, 1.5399, 116.12, 180, 124.89, 1.4517 },
+ { N, C, *CA, CB, 1.4585, 110.86, 113.74, 111.74, 1.5399 },
+ { N, C, *CA, HA, 1.4585, 110.86, -122.4, 109.09, 1.0837 },
+ { N, CA, CB, CG, 1.4585, 102.56, 31.61, 104.39, 1.5322 },
+ { CA, CB, CG, CD, 1.5399, 104.39, -34.59, 103.21, 1.5317 },
+ { N, CA, CB, HB1, 1.4585, 102.56, -84.94, 109.02, 1.1131 },
+ { N, CA, CB, HB2, 1.4585, 102.56, 153.93, 112.74, 1.1088 },
+ { CA, CB, CG, HG1, 1.5399, 104.39, -156.72, 112.95, 1.1077 },
+ { CA, CB, CG, HG2, 1.5399, 104.39, 81.26, 109.22, 1.1143 },
+ { CB, CG, CD, HD1, 1.5322, 103.21, -93.55, 110.03, 1.1137 },
+ { CB, CG, CD, HD2, 1.5322, 103.21, 144.52, 110, 1.1144 }
+ };
+
+ def_patch patch = {NPRO, CPRO };
+};
+
+template_fragment SER = {
+
+ template_attr attr = { SER, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.54143 },
+ { HN, H, 0.345415 },
+ { CA, CT, 0.11814 },
+ { HA, H1, 0.142177 },
+ { CB, CT, 0.146998 },
+ { HB1, H1, 0.040081 },
+ { HB2, H1, 0.040081 },
+ { OG, OH, -0.640312 },
+ { HG1, HO, 0.446255 },
+ { C, C, 0.483424 },
+ { O, O, -0.580829 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { OG, CB, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { OG, HG1, SINGLE },
+ { O, C, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, HA, HB1, HB2, HG1, HN, N, O, OG }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3474, 124.37, 180, 114.18, 0.9999 },
+ { -C, N, CA, C, 1.3474, 124.37, 180, 105.81, 1.5166 },
+ { N, CA, C, +N, 1.4579, 105.81, 180, 117.72, 1.3448 },
+ { +N, CA, *C, O, 1.3448, 117.72, 180, 120.25, 1.229 },
+ { CA, C, +N, +CA, 1.5166, 117.72, 180, 124.63, 1.4529 },
+ { N, C, *CA, CB, 1.4579, 105.81, 124.75, 111.4, 1.5585 },
+ { N, C, *CA, HA, 1.4579, 105.81, -115.56, 107.3, 1.0821 },
+ { N, CA, CB, OG, 1.4579, 114.28, 180, 112.45, 1.4341 },
+ { OG, CA, *CB, HB1, 1.4341, 112.45, 119.32, 108.1, 1.114 },
+ { OG, CA, *CB, HB2, 1.4341, 112.45, -123.86, 110.38, 1.1136 },
+ { CA, CB, OG, HG1, 1.5585, 112.45, 165.96, 107.08, 0.9655 }
+ };
+
+ def_patch patch = {NSER, CSER };
+};
+
+template_fragment THR = {
+
+ template_attr attr = { THR, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.245382 },
+ { HN, H, 0.255339 },
+ { CA, CT, -0.271249 },
+ { HA, H1, 0.163757 },
+ { CB, CT, 0.237868 },
+ { HB, H1, 0.044688 },
+ { CG2, CT, -0.176489 },
+ { HG21, HC, 0.060019 },
+ { HG22, HC, 0.060019 },
+ { HG23, HC, 0.060019 },
+ { OG1, OH, -0.601931 },
+ { HG1, HO, 0.405484 },
+ { C, C, 0.559878 },
+ { O, O, -0.55202 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { OG1, CB, SINGLE },
+ { CG2, CB, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB, SINGLE },
+ { OG1, HG1, SINGLE },
+ { CG2, HG21, SINGLE },
+ { CG2, HG22, SINGLE },
+ { CG2, HG23, SINGLE },
+ { O, C, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CG2, HA, HB, HG1, HG21, HG22, HG23, HN, N, O, OG1 }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3471, 124.12, 180, 114.26, 0.9995 },
+ { -C, N, CA, C, 1.3471, 124.12, 180, 106.09, 1.5162 },
+ { N, CA, C, +N, 1.4607, 106.09, 180, 117.69, 1.3449 },
+ { +N, CA, *C, O, 1.3449, 117.69, 180, 120.3, 1.2294 },
+ { CA, C, +N, +CA, 1.5162, 117.69, 180, 124.66, 1.4525 },
+ { N, C, *CA, CB, 1.4607, 106.09, 126.46, 112.74, 1.5693 },
+ { N, C, *CA, HA, 1.4607, 106.09, -114.92, 106.53, 1.0817 },
+ { N, CA, CB, OG1, 1.4607, 114.81, 180, 112.16, 1.4252 },
+ { OG1, CA, *CB, HB, 1.4252, 112.16, 116.39, 106.11, 1.1174 },
+ { OG1, CA, *CB, CG2, 1.4252, 112.16, -124.13, 115.91, 1.5324 },
+ { CA, CB, OG1, HG1, 1.5693, 112.16, -179.28, 105.45, 0.9633 },
+ { CA, CB, CG2, HG21, 1.5693, 115.91, -173.65, 110.85, 1.1104 },
+ { HG21, CB, *CG2, HG22, 1.1104, 110.85, 119.51, 110.41, 1.1109 },
+ { HG21, CB, *CG2, HG23, 1.1104, 110.85, -120.39, 111.11, 1.1113 }
+ };
+
+ def_patch patch = {NTHR, CTHR };
+};
+
+template_fragment TRP = {
+
+ template_attr attr = { TRP, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.427579 },
+ { HN, H, 0.241716 },
+ { CA, CT, -0.020082 },
+ { HA, H1, 0.106629 },
+ { CB, CT, -0.098364 },
+ { HB1, HC, 0.065424 },
+ { HB2, HC, 0.065424 },
+ { CG, CS, -0.099797 },
+ { CD1, CW, -0.174053 },
+ { HD1, H4, 0.170633 },
+ { NE1, NA, -0.298433 },
+ { HE1, H, 0.322375 },
+ { CE2, CN, 0.141523 },
+ { CZ2, CA, -0.210701 },
+ { HZ2, HA, 0.125512 },
+ { CH2, CA, -0.133022 },
+ { HH2, HA, 0.119467 },
+ { CZ3, CA, -0.164054 },
+ { HZ3, HA, 0.11925 },
+ { CE3, CA, -0.153992 },
+ { HE3, HA, 0.123084 },
+ { CD2, CB, 0.089641 },
+ { C, C, 0.584129 },
+ { O, O, -0.49473 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG, CB, SINGLE },
+ { CD2, CG, SINGLE },
+ { NE1, CD1, SINGLE },
+ { CZ2, CE2, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CZ3, CH2, SINGLE },
+ { CD2, CE3, SINGLE },
+ { NE1, CE2, SINGLE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { CD1, HD1, SINGLE },
+ { NE1, HE1, SINGLE },
+ { CE3, HE3, SINGLE },
+ { CZ2, HZ2, SINGLE },
+ { CZ3, HZ3, SINGLE },
+ { CH2, HH2, SINGLE },
+ { O, C, SINGLE },
+ { CD1, CG, SINGLE },
+ { CE2, CD2, SINGLE },
+ { CZ3, CE3, SINGLE },
+ { CH2, CZ2, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O },
+ { CD1, CE2, NE1, HE1 },
+ { CE2, CH2, CZ2, HZ2 },
+ { CZ2, CZ3, CH2, HH2 },
+ { CH2, CE3, CZ3, HZ3 },
+ { CZ3, CD2, CE3, HE3 },
+ { CG, NE1, CD1, HD1 },
+ { CD1, CD2, CG, CB }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD1, CD2, CE2, CE3, CG, CH2, CZ2, CZ3, HA, HB1, HB2, HD1, HE1, HE3, HH2, HN, HZ2, HZ3, N, NE1, O }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3482, 123.51, 180, 115.02, 0.9972 },
+ { -C, N, CA, C, 1.3482, 123.51, 180, 107.69, 1.5202 },
+ { N, CA, C, +N, 1.4507, 107.69, 180, 117.57, 1.3505 },
+ { +N, CA, *C, O, 1.3505, 117.57, 180, 121.08, 1.2304 },
+ { CA, C, +N, +CA, 1.5202, 117.57, 180, 124.88, 1.4526 },
+ { N, C, *CA, CB, 1.4507, 107.69, 122.68, 111.23, 1.556 },
+ { N, C, *CA, HA, 1.4507, 107.69, -117.02, 106.92, 1.0835 },
+ { N, CA, CB, CG, 1.4507, 111.68, 180, 115.14, 1.5233 },
+ { CG, CA, *CB, HB1, 1.5233, 115.14, 119.17, 107.84, 1.1127 },
+ { CG, CA, *CB, HB2, 1.5233, 115.14, -124.73, 109.87, 1.1118 },
+ { CA, CB, CG, CD2, 1.556, 115.14, 90, 123.95, 1.4407 },
+ { CD2, CB, *CG, CD1, 1.4407, 123.95, -172.81, 129.18, 1.3679 },
+ { CD1, CG, CD2, CE2, 1.3679, 106.57, -0.08, 106.65, 1.4126 },
+ { CG, CD2, CE2, NE1, 1.4407, 106.65, 0.14, 107.87, 1.3746 },
+ { CE2, CG, *CD2, CE3, 1.4126, 106.65, 179.21, 132.54, 1.4011 },
+ { CE2, CD2, CE3, CZ3, 1.4126, 120.8, -0.2, 118.16, 1.4017 },
+ { CD2, CE3, CZ3, CH2, 1.4011, 118.16, 0.1, 120.97, 1.4019 },
+ { CE3, CZ3, CH2, CZ2, 1.4017, 120.97, 0.01, 120.87, 1.403 },
+ { CZ3, CD2, *CE3, HE3, 1.4017, 118.16, -179.62, 121.84, 1.0815 },
+ { CH2, CE3, *CZ3, HZ3, 1.4019, 120.97, -179.82, 119.45, 1.0811 },
+ { CZ2, CZ3, *CH2, HH2, 1.403, 120.87, -179.92, 119.57, 1.0811 },
+ { CE2, CH2, *CZ2, HZ2, 1.3939, 118.42, 179.87, 120.08, 1.079 },
+ { CD1, CE2, *NE1, HE1, 1.3752, 108.81, 177.78, 124.68, 0.9767 },
+ { CG, NE1, *CD1, HD1, 1.3679, 110.1, 178.1, 125.43, 1.082 }
+ };
+
+ def_patch patch = {NTRP, CTRP };
+};
+
+template_fragment TYR = {
+
+ template_attr attr = { TYR, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.48756 },
+ { HN, H, 0.263521 },
+ { CA, CT, 0.009614 },
+ { HA, H1, 0.095501 },
+ { CB, CT, -0.051853 },
+ { HB1, HC, 0.019145 },
+ { HB2, HC, 0.019145 },
+ { CG, CA, 0.112601 },
+ { CD1, CA, -0.183461 },
+ { HD1, HA, 0.132715 },
+ { CE1, CA, -0.181823 },
+ { HE1, HA, 0.137303 },
+ { CZ, C, 0.206277 },
+ { OH, OH, -0.421233 },
+ { HH, HO, 0.329691 },
+ { CE2, CA, -0.181823 },
+ { HE2, HA, 0.137303 },
+ { CD2, CA, -0.183461 },
+ { HD2, HA, 0.132715 },
+ { C, C, 0.62229 },
+ { O, O, -0.526607 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG, CB, SINGLE },
+ { CD2, CG, SINGLE },
+ { CE1, CD1, SINGLE },
+ { CZ, CE2, SINGLE },
+ { OH, CZ, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB1, SINGLE },
+ { CB, HB2, SINGLE },
+ { CD1, HD1, SINGLE },
+ { CD2, HD2, SINGLE },
+ { CE1, HE1, SINGLE },
+ { CE2, HE2, SINGLE },
+ { OH, HH, SINGLE },
+ { O, C, SINGLE },
+ { CD1, CG, SINGLE },
+ { CE1, CZ, SINGLE },
+ { CE2, CD2, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O },
+ { CG, CE2, CD2, HD2 },
+ { CZ, CD2, CE2, HE2 },
+ { CD1, CZ, CE1, HE1 },
+ { CG, CE1, CD1, HD1 },
+ { CD1, CD2, CG, CB },
+ { CE1, CE2, CZ, OH }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD1, CD2, CE1, CE2, CG, CZ, HA, HB1, HB2, HD1, HD2, HE1, HE2, HH, HN, N, O, OH }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3476, 123.81, 180, 114.54, 0.9986 },
+ { -C, N, CA, C, 1.3476, 123.81, 180, 106.52, 1.5232 },
+ { N, CA, C, +N, 1.4501, 106.52, 180, 117.33, 1.3484 },
+ { +N, CA, *C, O, 1.3484, 117.33, 180, 120.67, 1.2287 },
+ { CA, C, +N, +CA, 1.5232, 117.33, 180, 124.31, 1.4513 },
+ { N, C, *CA, CB, 1.4501, 106.52, 122.27, 112.34, 1.5606 },
+ { N, C, *CA, HA, 1.4501, 106.52, -116.04, 107.15, 1.0833 },
+ { N, CA, CB, CG, 1.4501, 111.43, 180, 112.94, 1.5113 },
+ { CG, CA, *CB, HB1, 1.5113, 112.94, 118.89, 109.12, 1.1119 },
+ { CG, CA, *CB, HB2, 1.5113, 112.94, -123.36, 110.7, 1.1115 },
+ { CA, CB, CG, CD1, 1.5606, 112.94, 90, 120.49, 1.4064 },
+ { CD1, CB, *CG, CD2, 1.4064, 120.49, -176.46, 120.46, 1.4068 },
+ { CB, CG, CD1, CE1, 1.5113, 120.49, -175.49, 120.4, 1.4026 },
+ { CE1, CG, *CD1, HD1, 1.4026, 120.4, 178.94, 119.8, 1.0814 },
+ { CB, CG, CD2, CE2, 1.5113, 120.46, 175.32, 120.56, 1.4022 },
+ { CE2, CG, *CD2, HD2, 1.4022, 120.56, -177.57, 119.98, 1.0813 },
+ { CG, CD1, CE1, CZ, 1.4064, 120.4, -0.19, 120.09, 1.3978 },
+ { CZ, CD1, *CE1, HE1, 1.3978, 120.09, 179.64, 120.58, 1.0799 },
+ { CZ, CD2, *CE2, HE2, 1.3979, 119.92, -178.69, 119.76, 1.0798 },
+ { CE1, CE2, *CZ, OH, 1.3978, 120.05, -178.98, 120.25, 1.4063 },
+ { CE1, CZ, OH, HH, 1.3978, 119.68, 175.45, 107.47, 0.9594 }
+ };
+
+ def_patch patch = {NTYR, CTYR };
+};
+
+template_fragment VAL = {
+
+ template_attr attr = { VAL, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.450087 },
+ { HN, H, 0.440048 },
+ { CA, CT, -0.051858 },
+ { HA, H1, -0.026204 },
+ { CB, CT, 0.395217 },
+ { HB, HC, -0.115672 },
+ { CG1, CT, -0.090132 },
+ { HG11, HC, -0.008985 },
+ { HG12, HC, -0.008985 },
+ { HG13, HC, -0.008985 },
+ { CG2, CT, -0.090132 },
+ { HG21, HC, -0.008985 },
+ { HG22, HC, -0.008985 },
+ { HG23, HC, -0.008985 },
+ { C, C, 0.447359 },
+ { O, O, -0.404629 }
+ };
+
+ tbond_list bond = {
+ { CB, CA, SINGLE },
+ { CG1, CB, SINGLE },
+ { CG2, CB, SINGLE },
+ { N, HN, SINGLE },
+ { N, CA, SINGLE },
+ { C, CA, SINGLE },
+ { C, +N, AMIDE },
+ { CA, HA, SINGLE },
+ { CB, HB, SINGLE },
+ { CG1, HG11, SINGLE },
+ { CG1, HG12, SINGLE },
+ { CG1, HG13, SINGLE },
+ { CG2, HG21, SINGLE },
+ { CG2, HG22, SINGLE },
+ { CG2, HG23, SINGLE },
+ { O, C, SINGLE }
+ };
+
+ timph_list imph = {
+ { -C, CA, N, HN },
+ { CA, +N, C, O }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CG1, CG2, HA, HB, HG11, HG12, HG13, HG21, HG22, HG23, HN, N, O }
+ };
+
+ tic_list ic = {
+ { -C, CA, *N, HN, 1.3482, 124.57, 180, 114.41, 0.9966 },
+ { -C, N, CA, C, 1.3482, 124.57, 180, 105.54, 1.518 },
+ { N, CA, C, +N, 1.457, 105.54, 180, 117.83, 1.3471 },
+ { +N, CA, *C, O, 1.3471, 117.83, 180, 120.7, 1.2297 },
+ { CA, C, +N, +CA, 1.518, 117.83, 180, 124.08, 1.4471 },
+ { N, C, *CA, CB, 1.457, 105.54, 122.95, 111.23, 1.566 },
+ { N, C, *CA, HA, 1.457, 105.54, -117.24, 107.46, 1.0828 },
+ { N, CA, CB, CG1, 1.457, 113.05, 180, 113.97, 1.5441 },
+ { CG1, CA, *CB, CG2, 1.5441, 113.97, 123.99, 112.17, 1.5414 },
+ { CG1, CA, *CB, HB, 1.5441, 113.97, -119.17, 107.57, 1.1178 },
+ { CA, CB, CG1, HG11, 1.566, 113.97, 177.83, 110.3, 1.1114 },
+ { HG11, CB, *CG1, HG12, 1.1114, 110.3, 119.25, 111.67, 1.1097 },
+ { HG11, CB, *CG1, HG13, 1.1114, 110.3, -119.49, 110.7, 1.111 },
+ { CA, CB, CG2, HG21, 1.566, 112.17, -177.78, 110.71, 1.1108 },
+ { HG21, CB, *CG2, HG22, 1.1108, 110.71, 120.08, 110.56, 1.1115 },
+ { HG21, CB, *CG2, HG23, 1.1108, 110.71, -119.55, 111.23, 1.1098 }
+ };
+
+ def_patch patch = {NVAL, CVAL };
+};
+
+
+template_patch DPP = {
+
+ template_attr attr = { DPP, -1, AMINOACID };
+
+ tatom_list atom = {
+ { O33, O2, -0.824035 },
+ { C34, C, 0.765188 },
+ { O35, O2, -0.824035 },
+ { C36, CT, 0.074772 },
+ { HB1, HC, -0.003535 },
+ { HB2, HC, -0.003535 },
+ { C37, CT, 0.074772 },
+ { HB3, HC, -0.003535 },
+ { HB4, HC, -0.003535 },
+ { C38, CT, 0.074772 },
+ { HB5, HC, -0.003535 },
+ { HB6, HC, -0.003535 },
+ { C39, CT, 0.074772 },
+ { HB7, HC, -0.003535 },
+ { HB8, HC, -0.003535 },
+ { C40, CT, 0.074772 },
+ { HC1, HC, -0.003535 },
+ { HC2, HC, -0.003535 },
+ { C41, CT, 0.074772 },
+ { HC3, HC, -0.003535 },
+ { HC4, HC, -0.003535 },
+ { C42, CT, 0.074772 },
+ { HC5, HC, -0.003535 },
+ { HC6, HC, -0.003535 },
+ { C43, CT, 0.074772 },
+ { HC7, HC, -0.003535 },
+ { HC8, HC, -0.003535 },
+ { C44, CT, 0.074772 },
+ { HD1, HC, -0.003535 },
+ { HD2, HC, -0.003535 },
+ { C45, CT, 0.074772 },
+ { HD3, HC, -0.003535 },
+ { HD4, HC, -0.003535 },
+ { C46, CT, 0.074772 },
+ { HD5, HC, -0.003535 },
+ { HD6, HC, -0.003535 },
+ { C47, CT, 0.074772 },
+ { HD7, HC, -0.003535 },
+ { HD8, HC, -0.003535 },
+ { C48, CT, 0.074772 },
+ { HE1, HC, -0.003535 },
+ { HE2, HC, -0.003535 },
+ { C49, CT, 0.074772 },
+ { HE3, HC, -0.003535 },
+ { HE4, HC, -0.003535 },
+ { C50, CT, -0.229951 },
+ { HE5, HC, 0.077428 },
+ { HE6, HC, 0.077428 },
+ { HE7, HC, 0.077428 }
+ };
+
+ tbond_list bond = {
+ { O33, C34, SINGLE },
+ { O35, C34, SINGLE },
+ { C34, C36, SINGLE },
+ { C36, C37, SINGLE },
+ { C37, C38, SINGLE },
+ { C38, C39, SINGLE },
+ { C39, C40, SINGLE },
+ { C40, C41, SINGLE },
+ { C41, C42, SINGLE },
+ { C42, C43, SINGLE },
+ { C43, C44, SINGLE },
+ { C44, C45, SINGLE },
+ { C45, C46, SINGLE },
+ { C46, C47, SINGLE },
+ { C47, C48, SINGLE },
+ { C48, C49, SINGLE },
+ { C49, C50, SINGLE },
+ { C36, HB1, SINGLE },
+ { C36, HB2, SINGLE },
+ { C37, HB3, SINGLE },
+ { C37, HB4, SINGLE },
+ { C38, HB5, SINGLE },
+ { C38, HB6, SINGLE },
+ { C39, HB7, SINGLE },
+ { C39, HB8, SINGLE },
+ { C40, HC1, SINGLE },
+ { C40, HC2, SINGLE },
+ { C41, HC3, SINGLE },
+ { C41, HC4, SINGLE },
+ { C42, HC5, SINGLE },
+ { C42, HC6, SINGLE },
+ { C43, HC7, SINGLE },
+ { C43, HC8, SINGLE },
+ { C44, HD1, SINGLE },
+ { C44, HD2, SINGLE },
+ { C45, HD3, SINGLE },
+ { C45, HD4, SINGLE },
+ { C46, HD5, SINGLE },
+ { C46, HD6, SINGLE },
+ { C47, HD7, SINGLE },
+ { C47, HD8, SINGLE },
+ { C48, HE1, SINGLE },
+ { C48, HE2, SINGLE },
+ { C49, HE3, SINGLE },
+ { C49, HE4, SINGLE },
+ { C50, HE5, SINGLE },
+ { C50, HE6, SINGLE },
+ { C50, HE7, SINGLE }
+ };
+
+ timph_list imph = {
+ { C34, O33, C36, O35 }
+ };
+
+ tgroup_list group = {
+ { O33, O35, C34, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, HB1, HB2, HB3, HB4, HB5, HB6, HB7, HB8, HC1, HC2, HC3, HC4, HC5, HC6, HC7, HC8, HD1, HD2, HD3, HD4, HD5, HD6, HD7, HD8, HE1, HE2, HE3, HE4, HE5, HE6, HE7 }
+ };
+
+ tic_list ic = {
+ { O33, C36, *C34, O35, 1.259, 114.99, -179.1, 120.08, 1.2532 },
+ { C37, C36, C34, O33, 1.5557, 115.73, 180, 114.99, 1.259 },
+ { C38, C37, C36, C34, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { C40, C39, C38, C37, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { C42, C41, C40, C39, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { C44, C43, C42, C41, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { C46, C45, C44, C43, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { C48, C47, C46, C45, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { C50, C49, C48, C47, 1.5516, 115.69, 180, 115.73, 1.5307 },
+ { C50, C48, *C49, HE3, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C50, C48, *C49, HE4, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C49, C47, *C48, HE1, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C49, C47, *C48, HE2, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C48, C46, *C47, HD7, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C48, C46, *C47, HD8, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C47, C45, *C46, HD5, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C47, C45, *C46, HD6, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C46, C44, *C45, HD3, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C46, C44, *C45, HD4, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C45, C43, *C44, HD1, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C45, C43, *C44, HD2, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C44, C42, *C43, HC7, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C44, C42, *C43, HC8, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C43, C41, *C42, HC5, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C43, C41, *C42, HC6, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C42, C40, *C41, HC3, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C42, C40, *C41, HC4, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C41, C39, *C40, HC1, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C41, C39, *C40, HC2, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C40, C38, *C39, HB7, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C40, C38, *C39, HB8, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C39, C37, *C38, HB5, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C39, C37, *C38, HB6, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C38, C36, *C37, HB3, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C38, C36, *C37, HB4, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C37, C34, *C36, HB1, 1.5307, 115.73, 117.38, 109.5, 1.1053 },
+ { C37, C34, *C36, HB2, 1.5307, 115.73, -121.96, 111, 1.1081 },
+ { C48, C49, C50, HE5, 1.566, 112.17, -177.78, 110.71, 1.1108 },
+ { HE5, C49, *C50, HE6, 1.1109, 109.6, 119.13, 111.05, 1.1119 },
+ { HE5, C49, *C50, HE7, 1.1109, 109.6, -119.58, 111.61, 1.1114 }
+ };
+};
+
+template_patch CALA = {
+
+ template_attr attr = { CALA, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.1747 },
+ { HA, H1, 0.1067 },
+ { CB, CT, -0.2093 },
+ { HB1, HC, 0.0764 },
+ { HB2, HC, 0.0764 },
+ { HB3, HC, 0.0764 },
+ { C, C, 0.7731 },
+ { OT1, O2, -0.8055 },
+ { OT2, O2, -0.8055 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, HA, HB1, HB2, HB3, HN, N, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CARG = {
+
+ template_attr attr = { CARG, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3481 },
+ { HN, H, 0.2764 },
+ { CA, CT, -0.3068 },
+ { HA, H1, 0.1447 },
+ { CB, CT, -0.0374 },
+ { HB1, HC, 0.0371 },
+ { HB2, HC, 0.0371 },
+ { CG, CT, 0.0744 },
+ { HG1, HC, 0.0185 },
+ { HG2, HC, 0.0185 },
+ { CD, CT, 0.1114 },
+ { HD1, H1, 0.0468 },
+ { HD2, H1, 0.0468 },
+ { NE, N2, -0.5564 },
+ { HE, H, 0.3479 },
+ { CZ, CA, 0.8368 },
+ { NH1, N2, -0.8737 },
+ { HH11, H, 0.4493 },
+ { HH12, H, 0.4493 },
+ { NH2, N2, -0.8737 },
+ { HH21, H, 0.4493 },
+ { HH22, H, 0.4493 },
+ { C, C, 0.8557 },
+ { OT1, O2, -0.8266 },
+ { OT2, O2, -0.8266 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG, CZ, HA, HB1, HB2, HD1, HD2, HE, HG1, HG2, HH11, HH12, HH21, HH22, HN, N, NE, NH1, NH2, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CASN = {
+
+ template_attr attr = { CASN, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.208 },
+ { HA, H1, 0.1358 },
+ { CB, CT, -0.2299 },
+ { HB1, HC, 0.1023 },
+ { HB2, HC, 0.1023 },
+ { CG, C, 0.7153 },
+ { OD1, O, -0.601 },
+ { ND2, N, -0.9084 },
+ { HD21, H, 0.415 },
+ { HD22, H, 0.415 },
+ { C, C, 0.805 },
+ { OT1, O2, -0.8147 },
+ { OT2, O2, -0.8147 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CG, HA, HB1, HB2, HD21, HD22, HN, N, ND2, OD1, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CASP = {
+
+ template_attr attr = { CASP, -2, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.5192 },
+ { HN, H, 0.3055 },
+ { CA, CT, -0.1817 },
+ { HA, H1, 0.1046 },
+ { CB, CT, -0.0677 },
+ { HB1, HC, -0.0212 },
+ { HB2, HC, -0.0212 },
+ { CG, C, 0.8851 },
+ { OD1, O2, -0.8162 },
+ { OD2, O2, -0.8162 },
+ { C, C, 0.7256 },
+ { OT1, O2, -0.7887 },
+ { OT2, O2, -0.7887 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CG, HA, HB1, HB2, HN, N, OD1, OD2, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CCYS = {
+
+ template_attr attr = { CCYS, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.1635 },
+ { HA, H1, 0.1396 },
+ { CB, CT, -0.1996 },
+ { HB1, H1, 0.1437 },
+ { HB2, H1, 0.1437 },
+ { SG, SH, -0.3102 },
+ { HG1, HS, 0.2068 },
+ { C, C, 0.7497 },
+ { OT1, O2, -0.7981 },
+ { OT2, O2, -0.7981 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, HA, HB1, HB2, HG1, HN, N, OT1, OT2, SG }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CGLN = {
+
+ template_attr attr = { CGLN, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.2248 },
+ { HA, H1, 0.1232 },
+ { CB, CT, -0.0664 },
+ { HB1, HC, 0.0452 },
+ { HB2, HC, 0.0452 },
+ { CG, CT, -0.021 },
+ { HG1, HC, 0.0203 },
+ { HG2, HC, 0.0203 },
+ { CD, C, 0.7093 },
+ { OE1, O, -0.6098 },
+ { NE2, N, -0.9574 },
+ { HE21, H, 0.4304 },
+ { HE22, H, 0.4304 },
+ { C, C, 0.7775 },
+ { OT1, O2, -0.8042 },
+ { OT2, O2, -0.8042 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG, HA, HB1, HB2, HE21, HE22, HG1, HG2, HN, N, NE2, OE1, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CGLU = {
+
+ template_attr attr = { CGLU, -2, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.5192 },
+ { HN, H, 0.3055 },
+ { CA, CT, -0.2059 },
+ { HA, H1, 0.1399 },
+ { CB, CT, 0.0071 },
+ { HB1, HC, -0.0078 },
+ { HB2, HC, -0.0078 },
+ { CG, CT, 0.0675 },
+ { HG1, HC, -0.0548 },
+ { HG2, HC, -0.0548 },
+ { CD, C, 0.8183 },
+ { OE1, O2, -0.822 },
+ { OE2, O2, -0.822 },
+ { C, C, 0.742 },
+ { OT1, O2, -0.793 },
+ { OT2, O2, -0.793 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG, HA, HB1, HB2, HG1, HG2, HN, N, OE1, OE2, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CGLY = {
+
+ template_attr attr = { CGLY, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.2493 },
+ { HA1, H1, 0.1056 },
+ { HA2, H1, 0.1056 },
+ { C, C, 0.7231 },
+ { OT1, O2, -0.7855 },
+ { OT2, O2, -0.7855 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, HA1, HA2, HN, N, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CHIE = {
+
+ template_attr attr = { CHIE, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.2699 },
+ { HA, H1, 0.165 },
+ { CB, CT, -0.1068 },
+ { HB1, HC, 0.062 },
+ { HB2, HC, 0.062 },
+ { CG, CC, 0.2724 },
+ { ND1, NB, -0.5517 },
+ { CE1, CR, 0.1558 },
+ { HE1, H5, 0.1448 },
+ { NE2, NA, -0.267 },
+ { HE2, H, 0.3319 },
+ { CD2, CW, -0.2588 },
+ { HD2, H4, 0.1957 },
+ { C, C, 0.7916 },
+ { OT1, O2, -0.8065 },
+ { OT2, O2, -0.8065 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD2, CE1, CG, HA, HB1, HB2, HD2, HE1, HE2, HN, N, ND1, NE2, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CHIP = {
+
+ template_attr attr = { CHIP, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3481 },
+ { HN, H, 0.2764 },
+ { CA, CT, -0.1445 },
+ { HA, H1, 0.1115 },
+ { CB, CT, -0.08 },
+ { HB1, HC, 0.0868 },
+ { HB2, HC, 0.0868 },
+ { CG, CC, 0.0298 },
+ { ND1, NA, -0.1501 },
+ { HD1, H, 0.3883 },
+ { CE1, CR, -0.0251 },
+ { HE1, H5, 0.2694 },
+ { NE2, NA, -0.1683 },
+ { HE2, H, 0.3913 },
+ { CD2, CW, -0.1256 },
+ { HD2, H4, 0.2336 },
+ { C, C, 0.8032 },
+ { OT1, O2, -0.8177 },
+ { OT2, O2, -0.8177 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD2, CE1, CG, HA, HB1, HB2, HD1, HD2, HE1, HE2, HN, N, ND1, NE2, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CHIS = {
+
+ template_attr attr = { CHIS, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.1739 },
+ { HA, H1, 0.11 },
+ { CB, CT, -0.1046 },
+ { HB1, HC, 0.0565 },
+ { HB2, HC, 0.0565 },
+ { CG, CC, 0.0293 },
+ { ND1, NA, -0.3892 },
+ { HD1, H, 0.3755 },
+ { CE1, CR, 0.1925 },
+ { HE1, H5, 0.1418 },
+ { NE2, NB, -0.5629 },
+ { CD2, CV, 0.1001 },
+ { HD2, H4, 0.1241 },
+ { C, C, 0.7615 },
+ { OT1, O2, -0.8016 },
+ { OT2, O2, -0.8016 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD2, CE1, CG, HA, HB1, HB2, HD1, HD2, HE1, HN, N, ND1, NE2, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CILE = {
+
+ template_attr attr = { CILE, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.31 },
+ { HA, H1, 0.1375 },
+ { CB, CT, 0.0363 },
+ { HB, HC, 0.0766 },
+ { CG2, CT, -0.3498 },
+ { HG21, HC, 0.1021 },
+ { HG22, HC, 0.1021 },
+ { HG23, HC, 0.1021 },
+ { CG1, CT, -0.0323 },
+ { HG11, HC, 0.0321 },
+ { HG12, HC, 0.0321 },
+ { CD, CT, -0.0699 },
+ { HD1, HC, 0.0196 },
+ { HD2, HC, 0.0196 },
+ { HD3, HC, 0.0196 },
+ { C, C, 0.8343 },
+ { OT1, O2, -0.819 },
+ { OT2, O2, -0.819 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG1, CG2, HA, HB, HD1, HD2, HD3, HG11, HG12, HG21, HG22, HG23, HN, N, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CLEU = {
+
+ template_attr attr = { CLEU, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.2847 },
+ { HA, H1, 0.1346 },
+ { CB, CT, -0.2469 },
+ { HB1, HC, 0.0974 },
+ { HB2, HC, 0.0974 },
+ { CG, CT, 0.3706 },
+ { HG, HC, -0.0374 },
+ { CD1, CT, -0.4163 },
+ { HD11, HC, 0.1038 },
+ { HD12, HC, 0.1038 },
+ { HD13, HC, 0.1038 },
+ { CD2, CT, -0.4163 },
+ { HD21, HC, 0.1038 },
+ { HD22, HC, 0.1038 },
+ { HD23, HC, 0.1038 },
+ { C, C, 0.8326 },
+ { OT1, O2, -0.8199 },
+ { OT2, O2, -0.8199 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD1, CD2, CG, HA, HB1, HB2, HD11, HD12, HD13, HD21, HD22, HD23, HG, HN, N, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CLYS = {
+
+ template_attr attr = { CLYS, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3481 },
+ { HN, H, 0.2764 },
+ { CA, CT, -0.2903 },
+ { HA, H1, 0.1438 },
+ { CB, CT, -0.0538 },
+ { HB1, HC, 0.0482 },
+ { HB2, HC, 0.0482 },
+ { CG, CT, 0.0227 },
+ { HG1, HC, 0.0134 },
+ { HG2, HC, 0.0134 },
+ { CD, CT, -0.0392 },
+ { HD1, HC, 0.0611 },
+ { HD2, HC, 0.0611 },
+ { CE, CT, -0.0176 },
+ { HE1, HP, 0.1121 },
+ { HE2, HP, 0.1121 },
+ { NZ, N3, -0.3741 },
+ { HZ1, H, 0.3374 },
+ { HZ2, H, 0.3374 },
+ { HZ3, H, 0.3374 },
+ { C, C, 0.8488 },
+ { OT1, O2, -0.8252 },
+ { OT2, O2, -0.8252 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CE, CG, HA, HB1, HB2, HD1, HD2, HE1, HE2, HG1, HG2, HN, HZ1, HZ2, HZ3, N, NZ, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CMET = {
+
+ template_attr attr = { CMET, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.2597 },
+ { HA, H1, 0.1277 },
+ { CB, CT, -0.0236 },
+ { HB1, HC, 0.048 },
+ { HB2, HC, 0.048 },
+ { CG, CT, 0.0492 },
+ { HG1, H1, 0.0317 },
+ { HG2, H1, 0.0317 },
+ { SD, S, -0.2692 },
+ { CE, CT, -0.0376 },
+ { HE1, H1, 0.0625 },
+ { HE2, H1, 0.0625 },
+ { HE3, H1, 0.0625 },
+ { C, C, 0.8013 },
+ { OT1, O2, -0.8105 },
+ { OT2, O2, -0.8105 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CE, CG, HA, HB1, HB2, HE1, HE2, HE3, HG1, HG2, HN, N, OT1, OT2, SD }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CPHE = {
+
+ template_attr attr = { CPHE, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.1825 },
+ { HA, H1, 0.1098 },
+ { CB, CT, -0.0959 },
+ { HB1, HC, 0.0443 },
+ { HB2, HC, 0.0443 },
+ { CG, CA, 0.0552 },
+ { CD1, CA, -0.13 },
+ { HD1, HA, 0.1408 },
+ { CE1, CA, -0.1847 },
+ { HE1, HA, 0.1461 },
+ { CZ, CA, -0.0944 },
+ { HZ, HA, 0.128 },
+ { CE2, CA, -0.1847 },
+ { HE2, HA, 0.1461 },
+ { CD2, CA, -0.13 },
+ { HD2, HA, 0.1408 },
+ { C, C, 0.766 },
+ { OT1, O2, -0.8026 },
+ { OT2, O2, -0.8026 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT1, C, OT2 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD1, CD2, CE1, CE2, CG, CZ, HA, HB1, HB2, HD1, HD2, HE1, HE2, HN, HZ, N, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CPRO = {
+
+ template_attr attr = { CPRO, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.2802 },
+ { CD, CT, 0.0434 },
+ { HD1, H1, 0.0331 },
+ { HD2, H1, 0.0331 },
+ { CG, CT, 0.0466 },
+ { HG1, HC, 0.0172 },
+ { HG2, HC, 0.0172 },
+ { CB, CT, -0.0543 },
+ { HB1, HC, 0.0381 },
+ { HB2, HC, 0.0381 },
+ { CA, CT, -0.1336 },
+ { HA, H1, 0.0776 },
+ { C, C, 0.6631 },
+ { OT1, O2, -0.7697 },
+ { OT2, O2, -0.7697 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG, HA, HB1, HB2, HD1, HD2, HG1, HG2, N, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CSER = {
+
+ template_attr attr = { CSER, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.2722 },
+ { HA, H1, 0.1304 },
+ { CB, CT, 0.1123 },
+ { HB1, H1, 0.0813 },
+ { HB2, H1, 0.0813 },
+ { OG, OH, -0.6514 },
+ { HG1, HO, 0.4474 },
+ { C, C, 0.8113 },
+ { OT1, O2, -0.8132 },
+ { OT2, O2, -0.8132 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, HA, HB1, HB2, HG1, HN, N, OG, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CTHR = {
+
+ template_attr attr = { CTHR, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.242 },
+ { HA, H1, 0.1207 },
+ { CB, CT, 0.3025 },
+ { HB, H1, 0.0078 },
+ { CG2, CT, -0.1853 },
+ { HG21, HC, 0.0586 },
+ { HG22, HC, 0.0586 },
+ { HG23, HC, 0.0586 },
+ { OG1, OH, -0.6496 },
+ { HG1, HO, 0.4119 },
+ { C, C, 0.781 },
+ { OT1, O2, -0.8044 },
+ { OT2, O2, -0.8044 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT1, C, OT2 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CG2, HA, HB, HG1, HG21, HG22, HG23, HN, N, OG1, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CTRP = {
+
+ template_attr attr = { CTRP, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.2084 },
+ { HA, H1, 0.1272 },
+ { CB, CT, -0.0742 },
+ { HB1, HC, 0.0497 },
+ { HB2, HC, 0.0497 },
+ { CG, CS, -0.0796 },
+ { CD1, CW, -0.1808 },
+ { HD1, H4, 0.2043 },
+ { NE1, NA, -0.3316 },
+ { HE1, H, 0.3413 },
+ { CE2, CN, 0.1222 },
+ { CZ2, CA, -0.2594 },
+ { HZ2, HA, 0.1567 },
+ { CH2, CA, -0.102 },
+ { HH2, HA, 0.1401 },
+ { CZ3, CA, -0.2287 },
+ { HZ3, HA, 0.1507 },
+ { CE3, CA, -0.1837 },
+ { HE3, HA, 0.1491 },
+ { CD2, CB, 0.1078 },
+ { C, C, 0.7658 },
+ { OT1, O2, -0.8011 },
+ { OT2, O2, -0.8011 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT1, C, OT2 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD1, CD2, CE2, CE3, CG, CH2, CZ2, CZ3, HA, HB1, HB2, HD1, HE1, HE3, HH2, HN, HZ2, HZ3, N, NE1, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CTYR = {
+
+ template_attr attr = { CTYR, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.2015 },
+ { HA, H1, 0.1092 },
+ { CB, CT, -0.0752 },
+ { HB1, HC, 0.049 },
+ { HB2, HC, 0.049 },
+ { CG, CA, 0.0243 },
+ { CD1, CA, -0.1922 },
+ { HD1, HA, 0.178 },
+ { CE1, CA, -0.2458 },
+ { HE1, HA, 0.1673 },
+ { CZ, C, 0.3395 },
+ { OH, OH, -0.5643 },
+ { HH, HO, 0.4017 },
+ { CE2, CA, -0.2458 },
+ { HE2, HA, 0.1673 },
+ { CD2, CA, -0.1922 },
+ { HD2, HA, 0.178 },
+ { C, C, 0.7817 },
+ { OT1, O2, -0.807 },
+ { OT2, O2, -0.807 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT1, C, OT2 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD1, CD2, CE1, CE2, CG, CZ, HA, HB1, HB2, HD1, HD2, HE1, HE2, HH, HN, N, OH, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch CVAL = {
+
+ template_attr attr = { CVAL, -1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N, -0.3821 },
+ { HN, H, 0.2681 },
+ { CA, CT, -0.3438 },
+ { HA, H1, 0.1438 },
+ { CB, CT, 0.194 },
+ { HB, HC, 0.0308 },
+ { CG1, CT, -0.3064 },
+ { HG11, HC, 0.0836 },
+ { HG12, HC, 0.0836 },
+ { HG13, HC, 0.0836 },
+ { CG2, CT, -0.3064 },
+ { HG21, HC, 0.0836 },
+ { HG22, HC, 0.0836 },
+ { HG23, HC, 0.0836 },
+ { C, C, 0.835 },
+ { OT1, O2, -0.8173 },
+ { OT2, O2, -0.8173 }
+ };
+
+ tbond_list bond = {
+ { C, OT2, SINGLE },
+ { C, OT1, SINGLE }
+ };
+
+ timph_list imph = {
+ { CA, OT2, C, OT1 }
+ };
+
+ tic_list ic = {
+ { N, CA, C, OT2, 0, 0, 180, 0, 0 },
+ { OT2, CA, *C, OT1, 0, 0, 180, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CG1, CG2, HA, HB, HG11, HG12, HG13, HG21, HG22, HG23, HN, N, OT1, OT2 }
+ };
+
+ delete atom = { O };
+};
+
+template_patch NALA = {
+
+ template_attr attr = { NALA, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.1414 },
+ { HT1, H, 0.1997 },
+ { HT2, H, 0.1997 },
+ { HT3, H, 0.1997 },
+ { CA, CT, 0.0962 },
+ { HA, HP, 0.0889 },
+ { CB, CT, -0.0597 },
+ { HB1, HC, 0.03 },
+ { HB2, HC, 0.03 },
+ { HB3, HC, 0.03 },
+ { C, C, 0.6163 },
+ { O, O, -0.5722 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, HA, HB1, HB2, HB3, HT1, HT2, HT3, N, O }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NARG = {
+
+ template_attr attr = { NARG, 2, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.1305 },
+ { HT1, H, 0.2083 },
+ { HT2, H, 0.2083 },
+ { HT3, H, 0.2083 },
+ { CA, CT, -0.0223 },
+ { HA, HP, 0.1242 },
+ { CB, CT, 0.0118 },
+ { HB1, HC, 0.0226 },
+ { HB2, HC, 0.0226 },
+ { CG, CT, 0.0236 },
+ { HG1, HC, 0.0309 },
+ { HG2, HC, 0.0309 },
+ { CD, CT, 0.0935 },
+ { HD1, H1, 0.0527 },
+ { HD2, H1, 0.0527 },
+ { NE, N2, -0.565 },
+ { HE, H, 0.3592 },
+ { CZ, CA, 0.8281 },
+ { NH1, N2, -0.8693 },
+ { HH11, H, 0.4494 },
+ { HH12, H, 0.4494 },
+ { NH2, N2, -0.8693 },
+ { HH21, H, 0.4494 },
+ { HH22, H, 0.4494 },
+ { C, C, 0.7214 },
+ { O, O, -0.6013 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG, CZ, HA, HB1, HB2, HD1, HD2, HE, HG1, HG2, HH11, HH12, HH21, HH22, HT1, HT2, HT3, N, NE, NH1, NH2, O }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NASN = {
+
+ template_attr attr = { NASN, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.1801 },
+ { HT1, H, 0.1921 },
+ { HT2, H, 0.1921 },
+ { HT3, H, 0.1921 },
+ { CA, CT, 0.0368 },
+ { HA, HP, 0.1231 },
+ { CB, CT, -0.0283 },
+ { HB1, HC, 0.0515 },
+ { HB2, HC, 0.0515 },
+ { CG, C, 0.5833 },
+ { OD1, O, -0.5744 },
+ { ND2, N, -0.8634 },
+ { HD21, H, 0.4097 },
+ { HD22, H, 0.4097 },
+ { C, C, 0.6163 },
+ { O, O, -0.5722 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CG, HA, HB1, HB2, HD21, HD22, HT1, HT2, HT3, N, ND2, O, OD1 }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NASP = {
+
+ template_attr attr = { NASP, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.0782 },
+ { HT1, H, 0.22 },
+ { HT2, H, 0.22 },
+ { HT3, H, 0.22 },
+ { CA, CT, 0.0292 },
+ { HA, HP, 0.1141 },
+ { CB, CT, -0.0235 },
+ { HB1, HC, -0.0169 },
+ { HB2, HC, -0.0169 },
+ { CG, C, 0.8194 },
+ { OD1, O2, -0.8084 },
+ { OD2, O2, -0.8084 },
+ { C, C, 0.5621 },
+ { O, O, -0.5889 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CG, HA, HB1, HB2, HT1, HT2, HT3, N, O, OD1, OD2 }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NCYS = {
+
+ template_attr attr = { NCYS, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.1325 },
+ { HT1, H, 0.2023 },
+ { HT2, H, 0.2023 },
+ { HT3, H, 0.2023 },
+ { CA, CT, 0.0927 },
+ { HA, HP, 0.1411 },
+ { CB, CT, -0.1195 },
+ { HB1, H1, 0.1188 },
+ { HB2, H1, 0.1188 },
+ { SG, SH, -0.3298 },
+ { HG1, HS, 0.1975 },
+ { C, C, 0.6123 },
+ { O, O, -0.5713 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, HA, HB1, HB2, HG1, HT1, HT2, HT3, N, O, SG }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NGLN = {
+
+ template_attr attr = { NGLN, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.1493 },
+ { HT1, H, 0.1996 },
+ { HT2, H, 0.1996 },
+ { HT3, H, 0.1996 },
+ { CA, CT, 0.0536 },
+ { HA, HP, 0.1015 },
+ { CB, CT, 0.0651 },
+ { HB1, HC, 0.005 },
+ { HB2, HC, 0.005 },
+ { CG, CT, -0.0903 },
+ { HG1, HC, 0.0331 },
+ { HG2, HC, 0.0331 },
+ { CD, C, 0.7354 },
+ { OE1, O, -0.6133 },
+ { NE2, N, -1.0031 },
+ { HE21, H, 0.4429 },
+ { HE22, H, 0.4429 },
+ { C, C, 0.6123 },
+ { O, O, -0.5713 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG, HA, HB1, HB2, HE21, HE22, HG1, HG2, HT1, HT2, HT3, N, NE2, O, OE1 }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NGLU = {
+
+ template_attr attr = { NGLU, 0, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.0017 },
+ { HT1, H, 0.2391 },
+ { HT2, H, 0.2391 },
+ { HT3, H, 0.2391 },
+ { CA, CT, 0.0588 },
+ { HA, HP, 0.1202 },
+ { CB, CT, 0.0909 },
+ { HB1, HC, -0.0232 },
+ { HB2, HC, -0.0232 },
+ { CG, CT, -0.0236 },
+ { HG1, HC, -0.0315 },
+ { HG2, HC, -0.0315 },
+ { CD, C, 0.8087 },
+ { OE1, O2, -0.8189 },
+ { OE2, O2, -0.8189 },
+ { C, C, 0.5621 },
+ { O, O, -0.5889 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG, HA, HB1, HB2, HG1, HG2, HT1, HT2, HT3, N, O, OE1, OE2 }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NGLY = {
+
+ template_attr attr = { NGLY, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.2943 },
+ { HT1, H, 0.1642 },
+ { HT2, H, 0.1642 },
+ { HT3, H, 0.1642 },
+ { CA, CT, -0.01 },
+ { HA1, HP, 0.0895 },
+ { HA2, HP, 0.0895 },
+ { C, C, 0.6163 },
+ { O, O, -0.5722 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, HA1, HA2, HT1, HT2, HT3, N, O }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NHIE = {
+
+ template_attr attr = { NHIE, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.1472 },
+ { HT1, H, 0.2016 },
+ { HT2, H, 0.2016 },
+ { HT3, H, 0.2016 },
+ { CA, CT, 0.0236 },
+ { HA, HP, 0.138 },
+ { CB, CT, 0.0489 },
+ { HB1, HC, 0.0223 },
+ { HB2, HC, 0.0223 },
+ { CG, CC, 0.174 },
+ { ND1, NB, -0.5579 },
+ { CE1, CR, 0.1804 },
+ { HE1, H5, 0.1397 },
+ { NE2, NA, -0.2781 },
+ { HE2, H, 0.3324 },
+ { CD2, CW, -0.2349 },
+ { HD2, H4, 0.1963 },
+ { C, C, 0.6123 },
+ { O, O, -0.5713 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD2, CE1, CG, HA, HB1, HB2, HD2, HE1, HE2, HT1, HT2, HT3, N, ND1, NE2, O }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NHIP = {
+
+ template_attr attr = { NHIP, 2, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.256 },
+ { HT1, H, 0.1704 },
+ { HT2, H, 0.1704 },
+ { HT3, H, 0.1704 },
+ { CA, CT, 0.0581 },
+ { HA, HP, 0.1047 },
+ { CB, CT, 0.0484 },
+ { HB1, HC, 0.0531 },
+ { HB2, HC, 0.0531 },
+ { CG, CC, -0.0236 },
+ { ND1, NA, -0.151 },
+ { HD1, H, 0.3821 },
+ { CE1, CR, -0.0011 },
+ { HE1, H5, 0.2645 },
+ { NE2, NA, -0.1739 },
+ { HE2, H, 0.3921 },
+ { CD2, CW, -0.1433 },
+ { HD2, H4, 0.2495 },
+ { C, C, 0.7214 },
+ { O, O, -0.6013 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD2, CE1, CG, HA, HB1, HB2, HD1, HD2, HE1, HE2, HT1, HT2, HT3, N, ND1, NE2, O }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NHIS = {
+
+ template_attr attr = { NHIS, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.1542 },
+ { HT1, H, 0.1963 },
+ { HT2, H, 0.1963 },
+ { HT3, H, 0.1963 },
+ { CA, CT, 0.0964 },
+ { HA, HP, 0.0958 },
+ { CB, CT, 0.0259 },
+ { HB1, HC, 0.0209 },
+ { HB2, HC, 0.0209 },
+ { CG, CC, -0.0399 },
+ { ND1, NA, -0.3819 },
+ { HD1, H, 0.3632 },
+ { NE2, NB, -0.5711 },
+ { CD2, CV, 0.1046 },
+ { HD2, H4, 0.1299 },
+ { CE1, CR, 0.2127 },
+ { HE1, H5, 0.1385 },
+ { C, C, 0.6123 },
+ { O, O, -0.5713 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD2, CE1, CG, HA, HB1, HB2, HD1, HD2, HE1, HT1, HT2, HT3, N, ND1, NE2, O }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NILE = {
+
+ template_attr attr = { NILE, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.0311 },
+ { HT1, H, 0.2329 },
+ { HT2, H, 0.2329 },
+ { HT3, H, 0.2329 },
+ { CA, CT, 0.0257 },
+ { HA, HP, 0.1031 },
+ { CB, CT, 0.1885 },
+ { HB, HC, 0.0213 },
+ { CG2, CT, -0.372 },
+ { HG21, HC, 0.0947 },
+ { HG22, HC, 0.0947 },
+ { HG23, HC, 0.0947 },
+ { CG1, CT, -0.0387 },
+ { HG11, HC, 0.0201 },
+ { HG12, HC, 0.0201 },
+ { CD, CT, -0.0908 },
+ { HD1, HC, 0.0226 },
+ { HD2, HC, 0.0226 },
+ { HD3, HC, 0.0226 },
+ { C, C, 0.6123 },
+ { O, O, -0.5713 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG1, CG2, HA, HB, HD1, HD2, HD3, HG11, HG12, HG21, HG22, HG23, HT1, HT2, HT3, N, O }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NLEU = {
+
+ template_attr attr = { NLEU, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.101 },
+ { HT1, H, 0.2148 },
+ { HT2, H, 0.2148 },
+ { HT3, H, 0.2148 },
+ { CA, CT, 0.0104 },
+ { HA, HP, 0.1053 },
+ { CB, CT, -0.0244 },
+ { HB1, HC, 0.0256 },
+ { HB2, HC, 0.0256 },
+ { CG, CT, 0.3421 },
+ { HG, HC, -0.038 },
+ { CD1, CT, -0.4106 },
+ { HD11, HC, 0.098 },
+ { HD12, HC, 0.098 },
+ { HD13, HC, 0.098 },
+ { CD2, CT, -0.4104 },
+ { HD21, HC, 0.098 },
+ { HD22, HC, 0.098 },
+ { HD23, HC, 0.098 },
+ { C, C, 0.6123 },
+ { O, O, -0.5713 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD1, CD2, CG, HA, HB1, HB2, HD11, HD12, HD13, HD21, HD22, HD23, HG, HT1, HT2, HT3, N, O }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NLYS = {
+
+ template_attr attr = { NLYS, 2, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.0966 },
+ { HT1, H, 0.2165 },
+ { HT2, H, 0.2165 },
+ { HT3, H, 0.2165 },
+ { CA, CT, -0.0015 },
+ { HA, HP, 0.118 },
+ { CB, CT, 0.0212 },
+ { HB1, HC, 0.0283 },
+ { HB2, HC, 0.0283 },
+ { CG, CT, -0.0048 },
+ { HG1, HC, 0.0121 },
+ { HG2, HC, 0.0121 },
+ { CD, CT, -0.0608 },
+ { HD1, HC, 0.0633 },
+ { HD2, HC, 0.0633 },
+ { CE, CT, -0.0181 },
+ { HE1, HP, 0.1171 },
+ { HE2, HP, 0.1171 },
+ { NZ, N3, -0.3764 },
+ { HZ1, H, 0.3382 },
+ { HZ2, H, 0.3382 },
+ { HZ3, H, 0.3382 },
+ { C, C, 0.7214 },
+ { O, O, -0.6013 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CE, CG, HA, HB1, HB2, HD1, HD2, HE1, HE2, HG1, HG2, HT1, HT2, HT3, HZ1, HZ2, HZ3, N, NZ, O }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NMET = {
+
+ template_attr attr = { NMET, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.1592 },
+ { HT1, H, 0.1984 },
+ { HT2, H, 0.1984 },
+ { HT3, H, 0.1984 },
+ { CA, CT, 0.0221 },
+ { HA, HP, 0.1116 },
+ { CB, CT, 0.0865 },
+ { HB1, HC, 0.0125 },
+ { HB2, HC, 0.0125 },
+ { CG, CT, 0.0334 },
+ { HG1, H1, 0.0292 },
+ { HG2, H1, 0.0292 },
+ { SD, S, -0.2774 },
+ { CE, CT, -0.0341 },
+ { HE1, H1, 0.0597 },
+ { HE2, H1, 0.0597 },
+ { HE3, H1, 0.0597 },
+ { C, C, 0.6123 },
+ { O, O, -0.5713 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CE, CG, HA, HB1, HB2, HE1, HE2, HE3, HG1, HG2, HT1, HT2, HT3, N, O, SD }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NPHE = {
+
+ template_attr attr = { NPHE, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.1737 },
+ { HT1, H, 0.1921 },
+ { HT2, H, 0.1921 },
+ { HT3, H, 0.1921 },
+ { CA, CT, 0.0733 },
+ { HA, HP, 0.1041 },
+ { CB, CT, 0.033 },
+ { HB1, HC, 0.0104 },
+ { HB2, HC, 0.0104 },
+ { CG, CA, 0.0031 },
+ { CD1, CA, -0.1392 },
+ { HD1, HA, 0.1374 },
+ { CE1, CA, -0.1602 },
+ { HE1, HA, 0.1433 },
+ { CZ, CA, -0.1208 },
+ { HZ, HA, 0.1329 },
+ { CE2, CA, -0.1603 },
+ { HE2, HA, 0.1433 },
+ { CD2, CA, -0.1391 },
+ { HD2, HA, 0.1374 },
+ { C, C, 0.6123 },
+ { O, O, -0.5713 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD1, CD2, CE1, CE2, CG, CZ, HA, HB1, HB2, HD1, HD2, HE1, HE2, HT1, HT2, HT3, HZ, N, O }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NPRO = {
+
+ template_attr attr = { NPRO, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, -0.202 },
+ { HN1, H, 0.312 },
+ { HN2, H, 0.312 },
+ { CD, CT, -0.012 },
+ { HD1, HP, 0.1 },
+ { HD2, HP, 0.1 },
+ { CG, CT, -0.121 },
+ { HG1, HC, 0.1 },
+ { HG2, HC, 0.1 },
+ { CB, CT, -0.115 },
+ { HB1, HC, 0.1 },
+ { HB2, HC, 0.1 },
+ { CA, CT, 0.1 },
+ { HA, HP, 0.1 },
+ { C, C, 0.526 },
+ { O, O, -0.5 }
+ };
+
+ tbond_list bond = {
+ { HN1, N, SINGLE },
+ { HN2, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HN1, CA, *N, CD, 0, 0, 120, 0, 0 },
+ { HN2, CA, *N, HN1, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD, CG, HA, HB1, HB2, HD1, HD2, HG1, HG2, HN1, HN2, N, O }
+ };
+
+};
+
+template_patch NSER = {
+
+ template_attr attr = { NSER, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.1849 },
+ { HT1, H, 0.1898 },
+ { HT2, H, 0.1898 },
+ { HT3, H, 0.1898 },
+ { CA, CT, 0.0567 },
+ { HA, HP, 0.0782 },
+ { CB, CT, 0.2596 },
+ { HB1, H1, 0.0273 },
+ { HB2, H1, 0.0273 },
+ { OG, OH, -0.6714 },
+ { HG1, HO, 0.4239 },
+ { C, C, 0.6163 },
+ { O, O, -0.5722 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, HA, HB1, HB2, HG1, HT1, HT2, HT3, N, O, OG }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NTHR = {
+
+ template_attr attr = { NTHR, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.1812 },
+ { HT1, H, 0.1934 },
+ { HT2, H, 0.1934 },
+ { HT3, H, 0.1934 },
+ { CA, CT, 0.0034 },
+ { HA, HP, 0.1087 },
+ { CB, CT, 0.4514 },
+ { HB, H1, -0.0323 },
+ { CG2, CT, -0.2554 },
+ { HG21, HC, 0.0627 },
+ { HG22, HC, 0.0627 },
+ { HG23, HC, 0.0627 },
+ { OG1, OH, -0.6764 },
+ { HG1, HO, 0.407 },
+ { C, C, 0.6163 },
+ { O, O, -0.5722 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CG2, HA, HB, HG1, HG21, HG22, HG23, HT1, HT2, HT3, N, O, OG1 }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NTRP = {
+
+ template_attr attr = { NTRP, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.1913 },
+ { HT1, H, 0.1888 },
+ { HT2, H, 0.1888 },
+ { HT3, H, 0.1888 },
+ { CA, CT, 0.0421 },
+ { HA, HP, 0.1162 },
+ { CB, CT, 0.0543 },
+ { HB1, HC, 0.0222 },
+ { HB2, HC, 0.0222 },
+ { CG, CS, -0.1654 },
+ { CD1, CW, -0.1788 },
+ { HD1, H4, 0.2195 },
+ { NE1, NA, -0.3444 },
+ { HE1, H, 0.3412 },
+ { CE2, CN, 0.1575 },
+ { CZ2, CA, -0.271 },
+ { HZ2, HA, 0.1589 },
+ { CH2, CA, -0.108 },
+ { HH2, HA, 0.1411 },
+ { CZ3, CA, -0.2034 },
+ { HZ3, HA, 0.1458 },
+ { CE3, CA, -0.2265 },
+ { HE3, HA, 0.1646 },
+ { CD2, CB, 0.1132 },
+ { C, C, 0.6123 },
+ { O, O, -0.5713 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD1, CD2, CE2, CE3, CG, CH2, CZ2, CZ3, HA, HB1, HB2, HD1, HE1, HE3, HH2, HT1, HT2, HT3, HZ2, HZ3, N, NE1, O }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NTYR = {
+
+ template_attr attr = { NTYR, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.194 },
+ { HT1, H, 0.1873 },
+ { HT2, H, 0.1873 },
+ { HT3, H, 0.1873 },
+ { CA, CT, 0.057 },
+ { HA, HP, 0.0983 },
+ { CB, CT, 0.0659 },
+ { HB1, HC, 0.0102 },
+ { HB2, HC, 0.0102 },
+ { CG, CA, -0.0205 },
+ { CD1, CA, -0.2002 },
+ { HD1, HA, 0.172 },
+ { CE1, CA, -0.2239 },
+ { HE1, HA, 0.165 },
+ { CZ, C, 0.3139 },
+ { OH, OH, -0.5578 },
+ { HH, HO, 0.4001 },
+ { CE2, CA, -0.2239 },
+ { HE2, HA, 0.165 },
+ { CD2, CA, -0.2002 },
+ { HD2, HA, 0.172 },
+ { C, C, 0.6123 },
+ { O, O, -0.5713 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CD1, CD2, CE1, CE2, CG, CZ, HA, HB1, HB2, HD1, HD2, HE1, HE2, HH, HT1, HT2, HT3, N, O, OH }
+ };
+
+ delete atom = { HN };
+};
+
+template_patch NVAL = {
+
+ template_attr attr = { NVAL, 1, AMINOACID };
+
+ tatom_list atom = {
+ { N, N3, 0.0577 },
+ { HT1, H, 0.2272 },
+ { HT2, H, 0.2272 },
+ { HT3, H, 0.2272 },
+ { CA, CT, -0.0054 },
+ { HA, HP, 0.1093 },
+ { CB, CT, 0.3196 },
+ { HB, HC, -0.0221 },
+ { CG1, CT, -0.3129 },
+ { HG11, HC, 0.0735 },
+ { HG12, HC, 0.0735 },
+ { HG13, HC, 0.0735 },
+ { CG2, CT, -0.3129 },
+ { HG21, HC, 0.0735 },
+ { HG22, HC, 0.0735 },
+ { HG23, HC, 0.0735 },
+ { C, C, 0.6163 },
+ { O, O, -0.5722 }
+ };
+
+ tbond_list bond = {
+ { HT1, N, SINGLE },
+ { HT2, N, SINGLE },
+ { HT3, N, SINGLE }
+ };
+
+ tic_list ic = {
+ { HT1, N, CA, C, 0, 0, 180, 0, 0 },
+ { HT2, CA, *N, HT1, 0, 0, 120, 0, 0 },
+ { HT3, CA, *N, HT2, 0, 0, 120, 0, 0 }
+ };
+
+ tgroup_list group = {
+ { C, CA, CB, CG1, CG2, HA, HB, HG11, HG12, HG13, HG21, HG22, HG23, HT1, HT2, HT3, N, O }
+ };
+
+ delete atom = { HN };
+};
+
+
+gb_type_list amber94_gb = {
+ { C , 1.7 , 0.72 },
+ { CS , 1.7 , 0.72 },
+ { CA , 1.7 , 0.72 },
+ { CB , 1.7 , 0.72 },
+ { CC , 1.7 , 0.72 },
+ { CN , 1.7 , 0.72 },
+ { CR , 1.7 , 0.72 },
+ { CT , 1.7 , 0.72 },
+ { CV , 1.7 , 0.72 },
+ { CW , 1.7 , 0.72 },
+ { H , 1.2 , 0.85 },
+ { H0, 1.2 , 0.85},
+ { H1 , 1.2 , 0.85 },
+ { H4 , 1.2 , 0.85 },
+ { H5 , 1.2 , 0.85 },
+ { HA , 1.2 , 0.85 },
+ { HC , 1.2 , 0.85 },
+ { HO , 1.2 , 0.85 },
+ { HP , 1.2 , 0.85 },
+ { HS , 1.2 , 0.85 },
+ { N , 1.55 , 0.79 },
+ { N2 , 1.55 , 0.79 },
+ { N3 , 1.55 , 0.79 },
+ { NA , 1.55 , 0.79 },
+ { NB , 1.55 , 0.79 },
+ { O , 1.5 , 0.85 },
+ { O2 , 1.5 , 0.85 },
+ { OH , 1.5 , 0.85 },
+ { S , 1.8 , 0.96 },
+ { SH , 1.8 , 0.96 }
+};
+
diff --git a/regtest/has-almost/data/camshift.db b/regtest/has-almost/data/camshift.db
new file mode 100644
index 000000000..95ec40e55
--- /dev/null
+++ b/regtest/has-almost/data/camshift.db
@@ -0,0 +1,2094 @@
+PAR HA STD
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 0.275109077686685
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 0.275109077686685
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 0.47
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 4.0
+# maximum deviation allowed between random coil value and predicted shift, set
+# to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+#MAXRCDEVI 0.341
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 4.432847 4.35015 4.806587 4.725179 4.65 4.405826 4.364552 3.97 4.615947 4.193333 4.402746 4.36807 4.461933 4.430244 4.658447 4.504638 4.324869 4.412784 4.339301 4.086605
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI 0.3 0.4 0.0 0.1 3.0
+DIHEDPSI -0.170287 0.278618 0.0609298 2.48692 -3.07025
+DIHEDCHI1 -0.0244394 -0.137248 0.0560274 -5.42115 2.27543
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 4.432847 4.35015 4.806587 4.725179 4.65 4.405826 4.364552 3.97 4.615947 4.193333 4.402746 4.36807 4.461933 4.430244 4.658447 4.504638 4.324869 4.412784 4.339301 4.086605
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 0.13134097267479058 00.000000000 0.12764024531197454 00.000000000 -0.38323625253798144 00.000000000 -0.22146827655352685 00.000000000 2.8288820572578066e-12 00.000000000 0.15969030478478097 00.000000000 0.09710532127652376 -0.08479650445155157 0.04245812465893374 0.1126978037556826
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 00.000000000 00.000000000 -0.04307008063682772 00.000000000 00.000000000 0.01444579616294678 0.08242721698936985 0.08242721698936985 -0.026402978945370824 -0.026402978945370824 -0.011529758136170824 -0.011529758136170824 -0.00877654255879794 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 -0.2055833642499241 -0.030879040001186242 00.000000000 0.11043738169168474 0.11043738169168474 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 00.000000000 00.000000000 -0.11159066411400154 -0.10243535336494212 0.12922141303384846 0.12922141303384846
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 00.000000000 00.000000000 00.000000000 -0.025323674494287386 0.006326775326805465 0.0492539585676924 0.0492539585676924 -0.034092863033189647 -0.034092863033189647 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 00.000000000 00.000000000 00.000000000 -0.018049632090456732 -0.02754219302293044 0.0592016949725577 0.0592016949725577 -0.012501882691024235 -0.012501882691024235
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 -7.250153850649308e-13
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 00.000000000 -0.1716936920493215 00.000000000 00.000000000 00.000000000 00.000000000 0.07475043927944418 0.07475043927944418 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.01096286523833526 -0.01096286523833526 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 00.000000000 00.000000000 00.000000000 00.000000000 0.00251275592642181 0.00251275592642181 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.05156207832836045 0.05156207832836045 -0.028446640669338604 -0.028446640669338604 -0.012385998466038396 -0.012385998466038396 0.0010370395388802705 0.0010370395388802705 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 00.000000000 -0.16696003830751255 00.000000000 0.14224574276554988 0.14224574276554988 -0.01020892029692831 -0.01020892029692831 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 3.6431815229862304e-13 -1.095475434387155e-12 4.111186859562247e-15 -7.256361593943784e-13 -7.256361593943784e-13 -3.3371116485153596e-13 -3.3371116485153596e-13 -3.5592511885709923e-13 -3.5592511885709923e-13
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 00.000000000 -0.0921388424208303 0.07332583497162905 0.07332583497162905 -0.03966044355908261
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 00.000000000 -0.06453459158537268 00.000000000 0.053813005706156 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.016384599177048553 0.016384599177048553 -0.21697696993815901 00.000000000 -0.3842073399413309 00.000000000 00.000000000 0.3211131179263294
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.01626488980714359 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 -3.1758343739098027 0.718707216621981 -1.874452919479888 0.031425217189955154 5.261436064165454 -0.3665423267888238 1.48426254403045 8.507336854632955
+SPHERE2 0.0026685043284943376 -0.0024270921602322824 0.011380112716555852 0.0034961220910859755 -0.02595275397909537 -0.005366118954028532 -0.021739666425663755 -0.036248689357569204
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 0.019445523682447088 0.018511448149162456 0.011178018505479823 0.01974031388184655 0.012013089242735748
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 0.40495429102121167 0.12538686281628458 -0.05815782140660068
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS -0.2214682765535422 0.4930010878020026 0.13377769905984246 -0.2154072734169354 0.6818754718048502 0.14068411380220833 0.15969030478477225 -0.42633620412655876 0.02513934400166427 0.14155694704968916 -0.2163120960143443 -0.039065060639757315 -0.15911998396338192 -0.2131570971965314 -0.027351401372029696 -0.20347604771584807 -0.15522004866133776 0.012786454314547243 0.139097168706314 -0.08699056258888174 -0.10474518969346881 0.008699093326617368 0.039709294501019114 0.004635442338146911 0.0024693639997116082 -0.09570939426350894 00.000000000
+PAR HA GLY
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 0.2927225597861190
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 0.2927225597861190
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 0.47
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 4.0
+# maximum deviation allowed between random coil value and predicted shift, set
+# to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+#MAXRCDEVI 0.341
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 4.432847 4.35015 4.806587 4.725179 4.65 4.405826 4.364552 3.97 4.615947 4.193333 4.402746 4.36807 4.461933 4.430244 4.658447 4.504638 4.324869 4.412784 4.339301 4.086605
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI 0.3 0.4 0.0 0.1 3.0
+DIHEDPSI -0.170287 0.278618 0.0609298 2.48692 -3.07025
+DIHEDCHI1 -0.0244394 -0.137248 0.0560274 -5.42115 2.27543
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 4.432847 4.35015 4.806587 4.725179 4.65 4.405826 4.364552 3.97 4.615947 4.193333 4.402746 4.36807 4.461933 4.430244 4.658447 4.504638 4.324869 4.412784 4.339301 4.086605
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 0.09458343262038402 00.000000000 0.11091602282861927 00.000000000 -0.33647749257080006 00.000000000 -0.16145165663207636 00.000000000 -2.3412627291513675e-12 00.000000000 0.08844035358417561 00.000000000 0.08434031280909238 0.04041048865951061 0.026480665451261265 0.1128939164079461
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 00.000000000 00.000000000 -0.031136548232480694 00.000000000 00.000000000 0.010201383417020374 0.07842326807064467 0.07842326807064467 -0.0246877662691291 -0.0246877662691291 -0.012208434431736154 -0.012208434431736154 -0.014528335935100984 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 -0.2003545328579 -0.02901598674058495 00.000000000 0.10511652855007618 0.10511652855007618 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 00.000000000 00.000000000 -0.11143361209286222 -0.10093150381439513 0.1254513756616134 0.1254513756616134
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 00.000000000 00.000000000 00.000000000 -0.025020775932166565 0.007246694131194611 0.047522710581046436 0.047522710581046436 -0.03483953556869991 -0.03483953556869991 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 00.000000000 00.000000000 00.000000000 -0.017150589875591957 -0.027791881581907818 0.05670698754453402 0.05670698754453402 -0.013044184612174953 -0.013044184612174953
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 0.0566682051386014
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 00.000000000 -0.1701380221668087 00.000000000 00.000000000 00.000000000 00.000000000 0.07216882153573935 0.07216882153573935 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.011473500846828499 -0.011473500846828499 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 00.000000000 00.000000000 00.000000000 00.000000000 0.0010826898823633703 0.0010826898823633703 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.051674931430861146 0.051674931430861146 -0.030667618595902783 -0.030667618595902783 -0.012725793927711964 -0.012725793927711964 0.0016332528171988986 0.0016332528171988986 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 00.000000000 -0.16683324010701697 00.000000000 0.13992504474839712 0.13992504474839712 -0.009641035784338729 -0.009641035784338729 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 3.835572131801777e-13 -4.4790332205054736e-13 -8.378940103590495e-13 -5.063757775692531e-13 -5.063757775692531e-13 3.6232253601791723e-13 3.6232253601791723e-13 1.035539255572699e-13 1.035539255572699e-13
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 00.000000000 -0.12299423903561202 0.06770442342357309 0.06770442342357309 -0.00902048232509559
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 00.000000000 -0.06080837915081363 00.000000000 0.04994558352388779 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.014507429706538238 0.014507429706538238 -0.20453245193908323 00.000000000 -0.36104265099563254 00.000000000 00.000000000 0.30274383810834143
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.015389487343971735 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 -3.2308817055947165 0.7523460983797949 -1.765902681390099 -0.029828167240615322 4.76012416851543 -0.17717063029450858 1.9985792782356637 8.015096361144039
+SPHERE2 0.0020916176097607177 -0.0020770958497718043 0.010523112818137633 0.003963516394518184 -0.024321527482315173 -0.006151288099700393 -0.025961090116022465 -0.033345760268702285
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 0.01823106575988658 0.01877987657710472 0.011557212838191597 0.0193408942954243 0.011789605398042807
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 0.4869645026675389 0.19179310958641685 0.024800372854789976
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS -0.1614516566320832 0.40029408395316385 00.000000000 -0.024588895298906153 0.5469325904010864 00.000000000 0.08844035358417283 -0.32946701684807667 00.000000000 0.05351166144940709 -0.03440593990900639 00.000000000 -0.1512601452406355 -0.18898946547980178 -0.023449539062200236 -0.16984721754726206 -0.11586059028005452 0.01095962999583166 0.13365102570173418 -0.09398815807664446 -0.08687002026847274 0.019393110109041888 0.03165581086366538 0.004476959190593976 0.002922370574373459 -0.12628838140250498 00.000000000
+PAR HA PRO
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 0.278821037884396
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 0.278821037884396
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 0.47
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 4.0
+# maximum deviation allowed between random coil value and predicted shift, set
+# to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+#MAXRCDEVI 0.341
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 4.432847 4.35015 4.806587 4.725179 4.65 4.405826 4.364552 3.97 4.615947 4.193333 4.402746 4.36807 4.461933 4.430244 4.658447 4.504638 4.324869 4.412784 4.339301 4.086605
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI 0.3 0.4 0.0 0.1 3.0
+DIHEDPSI -0.170287 0.278618 0.0609298 2.48692 -3.07025
+DIHEDCHI1 -0.0244394 -0.137248 0.0560274 -5.42115 2.27543
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 4.432847 4.35015 4.806587 4.725179 4.65 4.405826 4.364552 3.97 4.615947 4.193333 4.402746 4.36807 4.461933 4.430244 4.658447 4.504638 4.324869 4.412784 4.339301 4.086605
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 0.056551187312409025 00.000000000 0.010405347620700861 00.000000000 -0.1999276659494107 00.000000000 00.000000000 00.000000000 -3.908644602348174e-12 00.000000000 0.04055812704086583 00.000000000 0.15660436553886886 0.016914635853666368 0.03495246557331934 0.11375675166603745
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 00.000000000 00.000000000 -0.03533691989768123 00.000000000 00.000000000 0.009549287131588428 0.07872543340610338 0.07872543340610338 -0.023922938103448907 -0.023922938103448907 -0.01218161979575645 -0.01218161979575645 -0.011795684684194202 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 -0.19928536341977524 -0.032659617315280214 00.000000000 0.10926724915063639 0.10926724915063639 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 00.000000000 00.000000000 -0.10881247272856338 -0.09835437956664084 0.12157439975174993 0.12157439975174993
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 00.000000000 00.000000000 00.000000000 -0.02345354527123385 0.00394599302884716 0.04694967438512858 0.04694967438512858 -0.03312597870267287 -0.03312597870267287 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 00.000000000 00.000000000 00.000000000 -0.01808557958927939 -0.027579847244680728 0.055538297222956674 0.055538297222956674 -0.012703017342309742 -0.012703017342309742
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 2.2439953350242782e-13
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 00.000000000 -0.1777020393959956 00.000000000 00.000000000 00.000000000 00.000000000 0.07525236989313118 0.07525236989313118 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.011936388997898686 -0.011936388997898686 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 00.000000000 00.000000000 00.000000000 00.000000000 0.0014232024346049485 0.0014232024346049485 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.05071091401507335 0.05071091401507335 -0.02924356152857386 -0.02924356152857386 -0.012055015274147853 -0.012055015274147853 0.0007615033548576276 0.0007615033548576276 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 00.000000000 -0.16823399982977538 00.000000000 0.13865949109693823 0.13865949109693823 -0.007743938605800516 -0.007743938605800516 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 0.4692594333726673 -0.7939454459121303 0.626599199459284 -0.6401672131084664 -0.6401672131084664 0.49837321222727965 0.49837321222727965 -0.1702652025525081 -0.1702652025525081
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 00.000000000 -0.07285198963522818 0.07851425198580547 0.07851425198580547 -0.06276278570758934
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 00.000000000 -0.0527354977657442 00.000000000 0.041138119461370755 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.014029299042537335 0.014029299042537335 -0.2222233531824357 00.000000000 -0.39353517039746577 00.000000000 00.000000000 0.3299032030821123
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.016009279166466845 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 -3.1298534641064757 0.7363841463372874 -1.9374976108988258 0.032807742602692015 5.0449250431546115 -0.17230706858630443 1.3551668995627213 8.378859909200756
+SPHERE2 0.0023858024645038458 -0.002644479459998396 0.011825265120775948 0.003238262177476697 -0.025460504270256205 -0.006390052105747586 -0.020784063916929076 -0.03548127599796249
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 0.018298878595572627 0.018273503770899924 0.011801448654249898 0.019018692445599242 0.012228399790821522
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 0.42457002271429495 0.17824716082002115 0.04188873988465844
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS 00.000000000 00.000000000 00.000000000 -0.014684625744156472 0.3922008937423108 0.051240259024515226 0.04055812704087288 0.049019425906959097 -0.004378926279923106 -0.24310492356263155 0.23524165246559608 -0.11576344158336786 -0.13405470376463138 -0.17268297721046774 -0.043502469415392764 -0.10505758005224398 -0.07674790628225424 0.03129455890896102 0.1263399418095841 -0.09639622561841166 -0.07478221311776179 0.02367889552072608 0.027710340621308633 0.004647784148607481 0.0025479388402833447 -0.1706739887478169 00.000000000
+PAR H STD
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 0.513971341742652
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 0.513971341742652
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 0.62
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 4.0
+# maximum deviation allowed between random coil value and predicted shift, set
+# to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+# MAXRCDEVI 0.646
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 8.24 8.23 8.3 8.34 8.32 8.32 8.42 8.33 8.32 8.05 8.16 8.29 8.28 8.3 0.0 8.31 8.15 8.15 8.12 8.03
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI -0.4 -0.3 0.2 3.6 -3.4
+DIHEDPSI -0.104686 0.174676 0.0639679 3.51401 -2.82811
+DIHEDCHI1 0.0343048 0.0448763 0.0406634 3.42026 4.15534
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 8.24 8.23 8.3 8.34 8.32 8.32 8.42 8.33 8.32 8.05 8.16 8.29 8.28 8.3 0.0 8.31 8.15 8.15 8.12 8.03
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 -0.4809829106106465 0.7645567825229481 -1.3739098906972549 00.000000000 00.000000000 00.000000000 -2.648392637180265e-11 00.000000000 0.08267403703684968 0.38907843727984937 -0.5840321808865347 -0.47282304537738357 00.000000000 0.3318289687832487 -0.040749048374243126 -0.016162429435618898
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.0066275196552895935 0.0066275196552895935 -0.04126495008228617 -0.04126495008228617 0.013431429517663584 0.013431429517663584 -0.010391711256876079 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 00.000000000 -0.06255007196496 00.000000000 0.023332499575867374 0.023332499575867374 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 00.000000000 0.06209962514135954 -0.11047895694992776 -0.017957690207495915 0.025576675464271947 0.025576675464271947
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 -0.031116874719588843 0.0038454678487745094 0.0038454678487745094 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 00.000000000 00.000000000 00.000000000 -0.0871655124424936 00.000000000 0.004416719091755593 0.004416719091755593 0.025548357772426665 0.025548357772426665 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 00.000000000 00.000000000 00.000000000 -0.1583012609510264 -0.10142096093042734 0.1025347449672859 0.1025347449672859 0.06427847440969753 0.06427847440969753
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 3.1045212691769443e-12
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.02345925785815192 0.02345925785815192 -0.04123012801344484 -0.04123012801344484 -0.00045777978861301724
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.0008070394045651024 -0.0008070394045651024 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 00.000000000 -0.05921396368216379 00.000000000 00.000000000 0.017835973657554578 0.017835973657554578 -0.006316623971835611 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.006987208024023576 -0.006987208024023576 -0.017890663374797364 -0.017890663374797364 0.008246430402192046 0.008246430402192046 -0.01335348391074096 -0.01335348391074096 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 -0.5671908828921126 0.11300333175300743 00.000000000 0.01526003460411542 0.01526003460411542 0.15756259489974828 0.15756259489974828 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 0.02758809760495932 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.049705111484013145 -0.049705111484013145 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 3.7635647829416844e-13 4.1281398828564e-12 -3.1595487687708646e-12 7.800854926010198e-14 7.800854926010198e-14 -1.7659343065859482e-12 -1.7659343065859482e-12 3.984729223017352e-13 3.984729223017352e-13
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 00.000000000 -0.5609270646238361 -0.026093579800953 -0.026093579800953 0.45916547963022336
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 00.000000000 0.03440682779473723 00.000000000 -0.05277193830530248 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.1035048947848899 0.1035048947848899 -0.43059646343154045 0.3921318030910564 -0.3035395245699786 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.013373755708843933 -0.013373755708843933 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 00.000000000 00.000000000 00.000000000 -0.024773303756167715 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 -5.437910504066732 1.2499710869621248 2.8664722888248666 1.4848125361989628 -0.5609674356577498 -15.117091044855272 15.164848603751741 7.95675063307114
+SPHERE2 -0.010869101760889012 0.013599150944024231 -0.06651101180033273 0.008977161357007513 0.019139993092942183 0.03539791673940869 -0.03803115857470062 -0.023565037544156932
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 0.02452466728956885 0.018459846127278166 0.01889879712483257 0.025184195514540486 0.01349905423400944
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 0.15532510327332502 0.2023858723144087 -0.23796161252090733
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS 0.08267403703686352 0.3890784372798682 0.4440002713890879 -0.11335646380780223 -0.7543884671732791 -0.14683283101495548 0.1452902442026825 0.5965417565415274 0.09020186896041131 0.15918441524616547 -0.1759357217329593 -0.1242129840021778 -0.5356182615598611 -0.4063371956558124 0.013720870473537088 1.545271024695995 0.5755507898986715 -0.03960152211525132 0.014913683159169046 0.1641344683166295 -0.0851840882424156 -0.06730542737080822 0.04948065703684336 0.012239617182364102 -0.004509306585396947 -0.020254433870681206 00.000000000
+PAR H GLY
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 0.523308482882321
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 0.523308482882321
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 0.62
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 4.0
+# maximum deviation allowed between random coil value and predicted shift, set
+# to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+# MAXRCDEVI 0.646
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 8.24 8.23 8.3 8.34 8.32 8.32 8.42 8.33 8.32 8.05 8.16 8.29 8.28 8.3 0.0 8.31 8.15 8.15 8.12 8.03
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI -0.4 -0.3 0.2 3.6 -3.4
+DIHEDPSI -0.104686 0.174676 0.0639679 3.51401 -2.82811
+DIHEDCHI1 0.0343048 0.0448763 0.0406634 3.42026 4.15534
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 8.24 8.23 8.3 8.34 8.32 8.32 8.42 8.33 8.32 8.05 8.16 8.29 8.28 8.3 0.0 8.31 8.15 8.15 8.12 8.03
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 -0.4471598866115911 0.7478920544177534 -1.1927257177512558 00.000000000 00.000000000 00.000000000 3.3557709637806877e-12 00.000000000 0.02289697193229178 0.5541974700170443 -0.97634483726707 -0.956819696615238 00.000000000 0.45303675591902337 -0.04565910644671482 -0.05226082368104785
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.034431215240745446 0.034431215240745446 -0.04470594363448023 -0.04470594363448023 0.014301736079611995 0.014301736079611995 -0.010156527462358508 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 00.000000000 -0.07146795174708821 00.000000000 0.05045876292695528 0.05045876292695528 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 00.000000000 0.13266808504656435 -0.13859948388721796 -0.06473187776373154 0.05278593322408602 0.05278593322408602
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 -0.04659010310007144 0.03499527429660443 0.03499527429660443 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 00.000000000 00.000000000 00.000000000 -0.08709107893519731 00.000000000 0.028396454754083204 0.028396454754083204 0.02268290488184462 0.02268290488184462 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 00.000000000 00.000000000 00.000000000 -0.1575226495610745 -0.09958722446587935 0.126734509419096 0.126734509419096 0.058864669454018345 0.058864669454018345
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 0.03293924290852328
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.04943607128232617 0.04943607128232617 -0.041819608359498515 -0.041819608359498515 -0.003922434493215853
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.019642015049741453 0.019642015049741453 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 00.000000000 -0.08073575719886544 00.000000000 00.000000000 0.04780278168288252 0.04780278168288252 -0.00011211856262394255 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.0217420263526849 0.0217420263526849 -0.017463414106925527 -0.017463414106925527 0.005756479295095001 0.005756479295095001 -0.015008316424116682 -0.015008316424116682 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 -0.3963639673181277 0.04829301503834025 00.000000000 0.04928500791937933 0.04928500791937933 0.10862320194825971 0.10862320194825971 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 -0.03735913150907361 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.0028005935211812515 0.0028005935211812515 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 4.539903790335423e-12 7.579080687195629e-14 6.912457943189559e-12 -2.3218162914095227e-12 -2.3218162914095227e-12 -4.339464963504802e-12 -4.339464963504802e-12 7.204076855785508e-13 7.204076855785508e-13
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 00.000000000 -0.500278547219029 0.011125191465600091 0.011125191465600091 0.3832975933217602
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 00.000000000 0.05963154727027233 00.000000000 -0.03180314861228277 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.13162139645339152 0.13162139645339152 -0.4969487647986227 0.4578534070325536 -0.3355386719887013 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.010682131052015157 0.010682131052015157 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 00.000000000 00.000000000 00.000000000 0.01646598881743777 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 -6.111377731423688 1.3007027315628825 1.2929448062194546 1.180720044814655 -0.6999125627629877 -13.021403374641823 14.866392472243707 7.4576365589054
+SPHERE2 -0.008047562841270497 0.014043241648631622 -0.06259690773004657 0.009832746680084489 0.014350172638565738 0.029187245081970545 -0.048745065518154905 -0.022196411607719853
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 0.02314948943099791 0.014549937457350918 0.021482828603316965 0.021004266035968475 0.013206393963902986
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 0.2481798625512456 -0.03986671948435444 -0.2534056137819145
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS 0.02289697193223454 0.5541974700169828 00.000000000 0.10021372488840856 -0.9468306968506336 00.000000000 0.1084672200848228 0.9909706065758537 00.000000000 0.09298507056406592 0.3815934582058079 00.000000000 -0.4272479076372114 -0.38493498803976145 0.024692456827300053 1.3007073558251434 0.5466682462485498 -0.04541395664914084 0.020614154919059748 0.24546090302325188 -0.06683876560867014 -0.1351168252329634 0.007218423821002981 0.011533260308946726 -0.0028191559023892704 -0.057730992784859624 00.000000000
+PAR H PRO
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 00.000000000
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 00.000000000
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 0.62
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 4.0
+# maximum deviation allowed between random coil value and predicted shift, set
+# to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+# MAXRCDEVI 0.646
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 8.24 8.23 8.3 8.34 8.32 8.32 8.42 8.33 8.32 8.05 8.16 8.29 8.28 8.3 0.0 8.31 8.15 8.15 8.12 8.03
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI -0.4 -0.3 0.2 3.6 -3.4
+DIHEDPSI -0.104686 0.174676 0.0639679 3.51401 -2.82811
+DIHEDCHI1 0.0343048 0.0448763 0.0406634 3.42026 4.15534
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 8.24 8.23 8.3 8.34 8.32 8.32 8.42 8.33 8.32 8.05 8.16 8.29 8.28 8.3 0.0 8.31 8.15 8.15 8.12 8.03
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 00.000000000
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+SPHERE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 00.000000000 00.000000000 00.000000000
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+PAR N STD
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 2.91226396536299
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 2.91226396536299
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 4.18
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 20.0
+# maximum deviation allowed between random coil value and predicted shift, set to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+#MAXRCDEVI 3.576
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 123.8 120.5 118.7 120.4 118.6 119.8 120.2 108.8 118.2 119.9 121.8 120.4 119.6 120.3 0.0 115.7 113.6 121.3 120.3 119.2
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI -2.1 -1.2 0.2 3.2 -2.7
+DIHEDPSI -1.4 2.2 0.3 4.2 -2.5
+DIHEDCHI1 0.5 1.2 -0.1 2.2 2.9
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 123.8 120.5 118.7 120.4 118.6 119.8 120.2 108.8 118.2 119.9 121.8 120.4 119.6 120.3 0.0 115.7 113.6 121.3 120.3 119.2
+# adjust for residue i-1
+CONSTAA-1 -0.2 1.45 1.15 1.18 2.43 1.57 1.8 1.07 1.2 4.14 1.5 1.55 1.33 1.25 0.6 2.59 3.2 1.64 1.75 3.83
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 -0.976844373024666 00.000000000 -3.371890766063692 11.250198534897793 -1.7152949652309328 -1.595529994459614e-9 -1.4873636738957337 -15.383727541369222 -2.3410519704683344 3.124225030209308 4.253000878567642 1.1392578273522127 4.052753588988985 -3.8135605271216972 0.7558251604535166 0.03599112028949962
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 0.9266174947149769 00.000000000 0.008143767932900222 00.000000000 00.000000000 00.000000000 -1.6323534752883406 -1.6323534752883406 -0.82986865089164 -0.82986865089164 -0.38811013132847577 -0.38811013132847577 -0.41496193027208234 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 -2.625154331749198 -0.2044881719899486 0.13336240040242103 -1.2967543245306346 -1.2967543245306346 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 -3.7394495708054833 4.894899968888551 -2.9936029511685662 -2.8331647036691834 -0.19319929928786966 -0.19319929928786966
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 -1.091978618527905 -2.291998679736468 -2.291998679736468 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 -4.666852215211327 -4.206825183231563 6.8574291946204005 -2.7980263301806576 -2.03349000952549 -0.3232134822923005 -0.3232134822923005 0.5680004043523925 0.5680004043523925 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 -0.8849058595544749 -5.247571139154915 5.710818795192563 -2.3142549159226635 -1.9254947284856476 -0.9860424273514883 -0.9860424273514883 0.5906747231048446 0.5906747231048446
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 2.211302565020701e-10
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 -16.979407497906916 3.104698335506761 -2.8470521879977992 00.000000000 00.000000000 00.000000000 2.8753878507300366 2.8753878507300366 -1.0845757345687688 -1.0845757345687688 3.214936881715336
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 00.000000000 00.000000000 00.000000000 -4.811118417383942 -0.5042831256177821 -0.5042831256177821 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 00.000000000 -1.8220540926423485 00.000000000 00.000000000 -2.042678567171804 -2.042678567171804 0.013420100651383458 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 -6.277770110152904 1.6221232467937108 -0.5166444554843224 00.000000000 00.000000000 0.05567734402897755 0.05567734402897755 -0.7720332901969054 -0.7720332901969054 0.06291378772672175 0.06291378772672175 -0.025404441308127926 -0.025404441308127926 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 00.000000000 1.3407479557217705 -0.5344837420216957 -2.3032777654249106 -2.3032777654249106 -1.0220845341787097 -1.0220845341787097 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 -7.648008696924899 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 1.0036292954542503 -0.7211913122269555 -0.7211913122269555 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 3.523160748421844e-11 -1.3879151750324473e-11 -2.270248765313914e-11 -1.4141499987857438e-11 -1.4141499987857438e-11 7.825957653155505e-12 7.825957653155505e-12 1.1822950167955344e-11 1.1822950167955344e-11
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 00.000000000 -8.068025112643308 -1.3886316519278856 -1.3886316519278856 4.511023143688321
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 7.943191663515645 -4.622964169202185 00.000000000 -6.8844990495035905 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -8.190101090827262 9.486615998681467 -5.051740489284629 00.000000000 00.000000000 -1.8344178782493872 -1.8344178782493872 -8.640531660139398 14.582312292211805 -6.084446689829475 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 -11.200567471100877 5.455186804802435 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -1.5735100099646067 0.5587298375504128 0.5587298375504128 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 -2.0444125000225575 00.000000000 00.000000000 -4.299944100572479 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 -74.54228669167317 37.08701315111416 -95.18860694051118 10.737096491222816 142.49561205768856 -42.492598046367426 64.98935421029665 48.51899070933931
+SPHERE2 -0.030961000311819434 -0.14006518917506544 0.3705873225728347 0.084850431124095 -0.5221487985161756 0.02988158377555184 -0.22752098870393436 -0.17533641971619424
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS -0.011185591991422715 -0.03276551255508753 -0.015743453485472163 -0.01903147401873004 -0.0112701644918542
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 0.1351608918325501 0.2057241306043311 0.21420754967343877
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS 15.362310073358444 -1.1808348615473288 4.081918939995111 5.402337243634465 -7.8384600414319925 -0.2760127178131701 -2.816775108955601 4.253000878567992 1.207572003994604 -5.632163252883028 1.1392578273525422 -1.2543932015909187 -1.1886686110304185 -1.2741977529426078 -2.39752170441272 -3.371890766064289 -0.9768443730253786 2.201794882233337 0.6747214007979185 2.869718968496407 1.7853786829827238 0.39756226245431897 -0.2214111862056776 -0.15149450345652676 0.03034381255164894 -1.030558212636603 00.000000000
+PAR N GLY
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 2.989811952159137
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 2.989811952159137
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 4.18
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 20.0
+# maximum deviation allowed between random coil value and predicted shift, set to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+#MAXRCDEVI 3.576
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 123.8 120.5 118.7 120.4 118.6 119.8 120.2 108.8 118.2 119.9 121.8 120.4 119.6 120.3 0.0 115.7 113.6 121.3 120.3 119.2
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI -2.1 -1.2 0.2 3.2 -2.7
+DIHEDPSI -1.4 2.2 0.3 4.2 -2.5
+DIHEDCHI1 0.5 1.2 -0.1 2.2 2.9
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 123.8 120.5 118.7 120.4 118.6 119.8 120.2 108.8 118.2 119.9 121.8 120.4 119.6 120.3 0.0 115.7 113.6 121.3 120.3 119.2
+# adjust for residue i-1
+CONSTAA-1 -0.2 1.45 1.15 1.18 2.43 1.57 1.8 1.07 1.2 4.14 1.5 1.55 1.33 1.25 0.6 2.59 3.2 1.64 1.75 3.83
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 -0.7243069170766009 00.000000000 -3.851100807441945 12.289088018930878 -2.213275571659232 3.1370914002708256e-11 17.425072041304507 -17.537498028638502 8.113296258333689 13.520979739482538 3.520268288413637 1.2158710324857218 3.9160927511627737 -3.3421417756957466 0.636152128229131 -0.11607149810050761
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 0.6842731212984773 00.000000000 -0.01251068093269165 00.000000000 00.000000000 00.000000000 -1.3774710693340018 -1.3774710693340018 -0.7200685547128685 -0.7200685547128685 -0.35243270299537854 -0.35243270299537854 -0.4008037905457322 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 -1.9581554041840723 -0.446234184908091 -0.11532739754603297 -1.086617935532316 -1.086617935532316 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 -3.1134344823782696 4.79325625577544 -2.9865485567033834 -2.8118223859911002 -0.21274313149791496 -0.21274313149791496
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 -1.1422059348312568 -1.970200800587399 -1.970200800587399 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 -4.643479446716529 -4.531610887073117 7.788312862679806 -3.1837194507390625 -2.350105118342407 -0.09156111095564533 -0.09156111095564533 0.6524942528050759 0.6524942528050759 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 0.45441231707794616 -5.512601062309093 6.660190855095159 -2.7300129568627023 -2.309504599011963 -1.1589795072792413 -1.1589795072792413 0.5568069406726898 0.5568069406726898
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 1.3843940443653489
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 -16.14277714819286 3.8246789727905677 -2.2219536580415045 00.000000000 00.000000000 00.000000000 2.903429736369041 2.903429736369041 -1.3555080829072224 -1.3555080829072224 2.6618017570470776
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 00.000000000 00.000000000 00.000000000 -4.4719958208959705 -0.3943516447167068 -0.3943516447167068 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 00.000000000 -1.8035466931190862 00.000000000 00.000000000 -1.8109821172562859 -1.8109821172562859 0.04791383962337321 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 -5.619049201787826 1.4832985093213988 -0.3412926647817759 00.000000000 00.000000000 0.08590897482362285 0.08590897482362285 -0.7548933870326748 -0.7548933870326748 0.0033824621309285845 0.0033824621309285845 -0.03242142917541168 -0.03242142917541168 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 00.000000000 1.3210273654853597 -0.5311554748821685 -2.072368584678361 -2.072368584678361 -0.9918480601000625 -0.9918480601000625 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 -7.652180560045225 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 1.0356640030016244 -0.47513056803263237 -0.47513056803263237 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 -6.971906874604974e-12 -8.09882273779614e-12 -1.5272251909087142e-11 2.656910193448572e-12 2.656910193448572e-12 -1.8494451442466318e-11 -1.8494451442466318e-11 8.005994715222918e-12 8.005994715222918e-12
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 00.000000000 -7.797869887581744 -1.1579883292885944 -1.1579883292885944 4.308089015412974
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 8.659791865038052 -4.623937284160652 00.000000000 -6.973228205991179 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -4.170509611594693 8.819650474708384 -6.980864001088391 00.000000000 00.000000000 -1.3385137542482173 -1.3385137542482173 -8.192054923251163 12.949240945620081 -5.850847299139167 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 -10.991889216837519 6.919009569243593 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -2.3333479015403866 0.8142423049048698 0.8142423049048698 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 -1.8975114740261554 00.000000000 00.000000000 -3.885088225941367 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 -74.05151729706951 36.858313710571345 -90.80675652862958 9.644255119154355 139.98255131193176 -35.17390306504421 82.13606693468824 47.20997330485978
+SPHERE2 -0.023174755096972654 -0.13852452023045728 0.35442636147055406 0.09121060415403887 -0.5010634684643948 0.014026273620921376 -0.32827131804006915 -0.15381490612305485
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS -0.00861423339669647 -0.03548804350254826 -0.017410831250460473 -0.017379993605418118 -0.012393689412666267
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 0.2672705675915349 0.17994733985194744 0.15793262628652308
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS 8.874781749644615 -7.476250943508911 00.000000000 5.830440656311503 -9.436126668433712 00.000000000 -4.977007849818687 3.5202682884178986 00.000000000 -5.596846081915703 1.2158710324840956 00.000000000 -2.6498396613931545 -1.1466059649291205 -2.3122945063162916 -3.8511008074384376 -0.7243069170770375 2.1157320505796653 0.331444085001563 2.0901218446155383 1.9659777615515017 1.0799938551425898 -0.5270478727957437 -0.1572113358942833 0.03436682083586097 -0.7406516298550374 00.000000000
+PAR N PRO
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 00.000000000
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 00.000000000
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 4.18
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 20.0
+# maximum deviation allowed between random coil value and predicted shift, set to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+#MAXRCDEVI 3.576
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 123.8 120.5 118.7 120.4 118.6 119.8 120.2 108.8 118.2 119.9 121.8 120.4 119.6 120.3 0.0 115.7 113.6 121.3 120.3 119.2
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI -2.1 -1.2 0.2 3.2 -2.7
+DIHEDPSI -1.4 2.2 0.3 4.2 -2.5
+DIHEDCHI1 0.5 1.2 -0.1 2.2 2.9
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 123.8 120.5 118.7 120.4 118.6 119.8 120.2 108.8 118.2 119.9 121.8 120.4 119.6 120.3 0.0 115.7 113.6 121.3 120.3 119.2
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 00.000000000
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+SPHERE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 00.000000000 00.000000000 00.000000000
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+PAR CA STD
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 1.141263401017662
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 1.141263401017662
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 2.36
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 20.0
+# maximum deviation allowed between random coil value and predicted shift, set to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+#MAXRCDEVI 1.65
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 52.26644 56.24026 53.30902 54.158222 57.791772 56.062813 56.503798 45.486533 55.660394 61.206185 54.957697 56.243301 55.367 57.64624 63.066266 58.144025 62.54202 56.208648 57.33818 62.512466
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI 1.5 -3 0 2.45 -2.7
+DIHEDPSI -0.4 -1.5 0.7 4.8 -8.4
+DIHEDCHI1 0.1 0.9 0.6 -6.0 2.2
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 52.26644 56.24026 53.30902 54.158222 57.791772 56.062813 56.503798 45.486533 55.660394 61.206185 54.957697 56.243301 55.367 57.64624 63.066266 58.144025 62.54202 56.208648 57.33818 62.512466
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 -0.6063023611836194 -0.382775121723376 -2.3749362169721078 5.792699117803468 -1.003443037744127 00.000000000 4.208933785510821 1.4370702371694345e-10 8.065948354728175 6.530368406028961 4.138790694249016 1.1288394480005122 1.1041129938766392 0.8943369718712364 -0.01606534652726801 0.5172692219956964
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 -2.952995772066889 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 1.2057644488760133 0.896332996900692 -2.937882354684727 1.2455036565507893 00.000000000 00.000000000 -1.7500695499502756 -1.7500695499502756 -0.366162555255033 -0.366162555255033 0.26447476394642716 0.26447476394642716 1.2363756719355448 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 -13.792553184495624 5.049210013812169 4.1365290146167455 0.8356952459330377 0.8356952459330377 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 6.324161640909469 -6.211962873450218 1.677538378205075 1.7142748290120042 -1.5211492712295187 -1.5211492712295187
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 00.000000000 -0.6809088461834546 3.555244527203183 -0.9923630442576259 -1.0014082522253884 -2.0746532526587265 -2.0746532526587265 0.756600075463939 0.756600075463939 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 00.000000000 -3.02669370240509 4.6298983289620255 -1.4385744831899765 -1.3801387472415254 -1.0757761640209238 -1.0757761640209238 0.9839493248868175 0.9839493248868175
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 2.107032116801184e-10
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 3.187748276053253 -2.552691151351416 -1.0490753292762243 00.000000000 00.000000000 -5.345995466216257 -4.9981507845546265 -4.9981507845546265 8.000920936386352 8.000920936386352 -1.5782487375329937
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 -2.017308582772221 00.000000000 00.000000000 1.7161622528232776 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 3.5643775474552477 3.6384013599301417 00.000000000 00.000000000 -3.3878650582716032 -3.3878650582716032 -0.7037509186310744 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 00.000000000 -0.7378735663963416 1.3469226071099747 -2.0632164057110742 0.538472825739749 -1.2241439417599087 -1.2241439417599087 0.28527060514190705 0.28527060514190705 -0.01581434473183317 -0.01581434473183317 0.5797895301171365 0.5797895301171365 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 -1.0974298992515528 2.872375175188289 00.000000000 -3.5858972473036173 -3.5858972473036173 0.973953774011711 0.973953774011711 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.34733496069908 -0.34733496069908 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 6.816217097959028e-13 -2.0929703140609897e-13 8.848596010515501e-13 -9.895308628185577e-13 -9.895308628185577e-13 -2.1875353880720098e-13 -2.1875353880720098e-13 -1.0356785058946953e-12 -1.0356785058946953e-12
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 1.2677456021331668 0.48963531086006323 -0.9898047004031122 -0.9898047004031122 00.000000000
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 00.000000000 -2.297524277153068 2.797866603838323 -1.5318456758435322 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 12.575838092718941 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.1404317420089855 -0.1404317420089855 12.713927620299437 -12.595414551376507 00.000000000 -7.0635779546942565 00.000000000 3.5119051852650376
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 00.000000000 2.866819318683048 00.000000000 -1.634790503701451 00.000000000 00.000000000 00.000000000 -3.7419870551669216 4.946779937838071 4.946779937838071 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 00.000000000 00.000000000 00.000000000 -0.7402142451941165 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 -10.569496581536097 3.8007177349548344 -15.18574754230676 -7.955413324305239 12.927948844207366 -9.03714333174533 -14.926279893621762 -11.636330144259253
+SPHERE2 0.035472297148093836 -0.006379343424472989 0.05837530593901485 0.010186805445404396 -0.041148027618944115 0.02255404404652844 0.03947300485139435 0.04352307548255619
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 0.011175301050354832 0.006189484349535944 0.02655661925775519 0.0061888296970070865 0.0034435712050359013
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 0.4826633458768099 0.4086812472529655 0.18323779627810535
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS -0.888187016468569 -3.029694858424615 0.30264706012233333 -0.8475572829249206 -4.689470363739799 -0.8346159079461141 -7.47134718014126 2.5314091629688233 0.5052453187584026 -6.681822645363454 0.6344787749398422 0.055834514436825536 0.9494396222482122 -0.09861868242596745 0.04617239160831982 3.032056650547966 0.5466351363781885 -0.002169002621752834 -0.7516061427717996 0.014051792432449682 0.10060162302430882 -0.06182736637026813 -0.13678300918622174 -0.0020554283278408285 0.018100254281121164 0.7566573439930392 00.000000000
+PAR CA GLY
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 1.136880508229772
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 1.136880508229772
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 2.36
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 20.0
+# maximum deviation allowed between random coil value and predicted shift, set to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+#MAXRCDEVI 1.65
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 52.26644 56.24026 53.30902 54.158222 57.791772 56.062813 56.503798 45.486533 55.660394 61.206185 54.957697 56.243301 55.367 57.64624 63.066266 58.144025 62.54202 56.208648 57.33818 62.512466
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI 1.5 -3 0 2.45 -2.7
+DIHEDPSI -0.4 -1.5 0.7 4.8 -8.4
+DIHEDCHI1 0.1 0.9 0.6 -6.0 2.2
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 52.26644 56.24026 53.30902 54.158222 57.791772 56.062813 56.503798 45.486533 55.660394 61.206185 54.957697 56.243301 55.367 57.64624 63.066266 58.144025 62.54202 56.208648 57.33818 62.512466
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 -0.5544303826594218 -0.5879711913800925 -1.7344233385257255 4.417598331291629 -1.0683438493302009 00.000000000 3.316358832301746 -4.684754119551047e-10 6.924340308526603 7.338211980338534 4.237759128921202 -1.5640085528214027 0.8553683477946832 1.1529370606573275 -0.012472589166378181 0.5140263420104244
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 -2.5657451945292 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 1.2521608878172241 0.9587069972074416 -2.9968635112968913 1.257203862947227 00.000000000 00.000000000 -1.8471760026726343 -1.8471760026726343 -0.3436769410071053 -0.3436769410071053 0.2619347432219584 0.2619347432219584 1.273142958035813 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 -13.065550940282971 4.7208779467246655 3.812290978895877 0.9188855785167688 0.9188855785167688 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 5.564439854674682 -6.364191622204998 1.6724534939579414 1.6856955227574264 -1.1400825555198353 -1.1400825555198353
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 00.000000000 -0.29297572046963427 3.434335943022415 -0.9660075282804746 -0.98823667192538 -2.119384416253214 -2.119384416253214 0.6662774229972347 0.6662774229972347 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 00.000000000 -3.272729102517647 4.751306764509855 -1.460678714667181 -1.393422720597096 -1.130004367894068 -1.130004367894068 1.0749048991192798 1.0749048991192798
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 -3.149573246634653
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 2.0031555234342453 -1.7142428198280872 -1.019594157664806 00.000000000 00.000000000 -5.564270994910429 -4.869525230498705 -4.869525230498705 8.095052368965199 8.095052368965199 -1.6975146528884588
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 -2.384428999278031 00.000000000 00.000000000 2.1558491512283124 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 1.730024600299019 3.433438776507854 00.000000000 00.000000000 -2.605431604864745 -2.605431604864745 -0.718953067153627 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 00.000000000 -0.9027955119189545 1.5999004957038585 -2.3074613425448933 0.5759752551677715 -1.1851080139158476 -1.1851080139158476 0.31662894042584105 0.31662894042584105 -0.06686396172899614 -0.06686396172899614 0.6306471636795918 0.6306471636795918 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 -1.013591654439749 2.9117972921463853 00.000000000 -3.729889195158458 -3.729889195158458 1.0153205020751663 1.0153205020751663 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.34581543538444826 -0.34581543538444826 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 3.656390521757254e-12 -2.6104558106428395e-12 2.892034546671761e-13 -1.1297406188511882e-12 -1.1297406188511882e-12 -1.5771722907648525e-12 -1.5771722907648525e-12 7.459442335995126e-13 7.459442335995126e-13
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 0.24754951168309733 0.715206290213085 -0.7446663388333193 -0.7446663388333193 00.000000000
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 00.000000000 -2.6436376997003657 2.6029884711990423 -0.8997412866109764 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 12.59565661249579 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.1672295769963556 -0.1672295769963556 12.76336000754927 -12.671743286019788 00.000000000 -6.923879116767813 00.000000000 3.4180449187745827
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 00.000000000 2.6826833533722128 00.000000000 -1.6473286051005605 00.000000000 00.000000000 00.000000000 -3.7056532988708732 5.010794813404912 5.010794813404912 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 00.000000000 00.000000000 00.000000000 -0.7577131129395396 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 -9.29588324509118 3.9496696202528696 -13.658116209845158 -6.707388963300569 17.08975218582657 -3.6094827474180518 -28.106867137306 -11.133337282918504
+SPHERE2 0.03308233419782152 -0.008183002743969263 0.057216969954408704 0.0028819317447214116 -0.0544108920656799 0.007892176541246193 0.08422579189109314 0.03958202098845297
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 0.011432070222057104 0.006396847324075213 0.023824686732905383 0.008419181486482716 0.0026352031224700827
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 0.4210928367178942 0.2993306792463664 0.09317545309036121
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS -0.4346908231863327 -4.480717142503855 00.000000000 0.0688397031698974 -5.277762853814892 00.000000000 -7.723740526010798 3.647328457838632 00.000000000 -5.599365381836678 2.292202456612138 00.000000000 1.1648014422123167 -0.13361587224231197 -0.007872870896510818 2.7888602612875433 0.5356693234837882 0.053041565774803144 -0.9116481266587937 0.007960942750963072 0.04615523414111449 0.10321289315473328 0.010103484835136931 -0.002181224922115409 0.016561699727084742 0.7508646878077494 00.000000000
+PAR CA PRO
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 1.136106205138105
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 1.136106205138105
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 2.36
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 20.0
+# maximum deviation allowed between random coil value and predicted shift, set to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+#MAXRCDEVI 1.65
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 52.26644 56.24026 53.30902 54.158222 57.791772 56.062813 56.503798 45.486533 55.660394 61.206185 54.957697 56.243301 55.367 57.64624 63.066266 58.144025 62.54202 56.208648 57.33818 62.512466
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI 1.5 -3 0 2.45 -2.7
+DIHEDPSI -0.4 -1.5 0.7 4.8 -8.4
+DIHEDCHI1 0.1 0.9 0.6 -6.0 2.2
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 52.26644 56.24026 53.30902 54.158222 57.791772 56.062813 56.503798 45.486533 55.660394 61.206185 54.957697 56.243301 55.367 57.64624 63.066266 58.144025 62.54202 56.208648 57.33818 62.512466
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 -0.37076772924614215 0.7849884943537252 -2.1042810463990067 1.7901370460550294 -0.8342634837927808 00.000000000 00.000000000 -1.6758106828227365e-10 7.7021126567059675 2.0268121546798685 8.322577238555402 4.140659674102666 1.2545240207094444 0.8386452837522653 0.05807060956512937 0.5391120463382052
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 -0.5839218889645981 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 0.3550192399043883 1.009470980228188 -3.1586087679572774 1.3346398688991539 00.000000000 00.000000000 -1.304232449902636 -1.304232449902636 -0.35179397826103614 -0.35179397826103614 0.26101442787520585 0.26101442787520585 1.3331603290952982 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 -15.013239198448963 5.259250596447318 4.3245534921308595 1.3118707792079995 1.3118707792079995 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 6.640482325400071 -7.346887113480285 1.789389322291344 1.8234854364801998 -1.0906889559335204 -1.0906889559335204
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 00.000000000 -2.1263826314953747 3.567461127176762 -0.9744217132044445 -0.9684390662525771 -1.3209335021674153 -1.3209335021674153 0.8241910626885455 0.8241910626885455 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 00.000000000 -3.9324601578089595 4.635478461408167 -1.440594771422976 -1.377733717290559 -0.492026589334821 -0.492026589334821 0.9731748827376756 0.9731748827376756
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 9.820644795143516e-12
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 3.7186468014056073 -3.6780900986981333 -0.9983064397192629 00.000000000 00.000000000 -5.254349907843588 -4.466333411461355 -4.466333411461355 7.9316391013281065 7.9316391013281065 -1.6004685570214563
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 -2.6523927248988137 00.000000000 00.000000000 2.6038581886932852 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 4.071733963142872 2.5159277570958767 00.000000000 00.000000000 -2.837017293566774 -2.837017293566774 -0.7252023549635886 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 00.000000000 -2.0355570557166236 1.1755841558798386 -1.972763812590401 0.5383480487815997 -0.5674005794804786 -0.5674005794804786 0.36052439610697556 0.36052439610697556 0.05550407646057711 0.05550407646057711 0.5705384233097491 0.5705384233097491 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 -2.4456197166347997 2.8824750514666686 00.000000000 -2.736922830928404 -2.736922830928404 0.9689043541947224 0.9689043541947224 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.2932474403801084 -0.2932474403801084 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 -7.538244616613966 -4.961417783147935 -1.7440259495886379 0.855598582119683 0.855598582119683 2.0978233577345606 2.0978233577345606 1.5486859567945623 1.5486859567945623
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 1.619487454646924 -0.6089174769540789 -0.41776121028813445 -0.41776121028813445 00.000000000
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 00.000000000 -3.283445087266963 3.0039125953925088 -0.487351486700214 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 12.349436366749124 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.5880202053095462 0.5880202053095462 12.630072781245959 -12.827534788206014 00.000000000 -7.018512026799251 00.000000000 3.3783018797156132
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 00.000000000 1.9246705063147813 00.000000000 -1.647515270671043 00.000000000 00.000000000 00.000000000 -3.7794204945728618 5.61512711181558 5.61512711181558 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 00.000000000 00.000000000 00.000000000 -0.6153892154915245 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 -11.911126980104283 4.154050852954228 -16.861270007899407 -7.335872970542296 11.459432384089718 -9.680587314255753 -10.577134283772805 -11.687382436114707
+SPHERE2 0.037073720238345605 -0.007433878908682943 0.06514684361867706 0.008082468571874824 -0.033466976419050956 0.022493621933196446 0.027230020930340063 0.04521601690301778
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 0.011457942334252739 0.0063846379498522475 0.022375083612376636 0.012212518145344568 0.003656920151602987
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 0.48510895733095405 0.4785853713227013 0.07808470604343953
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS 00.000000000 00.000000000 00.000000000 -0.06648320593899755 -2.0138406936202506 -1.3131410372407857 -8.393759402777642 0.03709162185563768 0.13584132702923418 -7.646594542624645 -1.3938115011235925 -0.14391098394011262 0.9442850967726311 -0.04539932672770639 0.08586831593487015 2.7932608203081273 0.3703022585663505 -0.03971085376955909 -0.4742227849093725 0.4956554577785924 0.41739873751345596 -0.09712233646116217 -0.08229190493523038 -0.0016189605445487928 0.016243162550056197 0.7558874558938806 00.000000000
+PAR CB STD
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 1.2526137909319
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 1.2526137909319
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 1.91
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 20.0
+# maximum deviation allowed between random coil value and predicted shift, set
+# to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 19 30.3 39 40.8 41.8 30.1 29.7 0 32 37.5 41.9 32.3 32.8 39.3 31.7 62.7 68.1 28.3 38.7 31.7
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI 1 1.8 0 0.8 2.5
+DIHEDPSI 0.5 2.0 0.8 -0.6 2.6
+DIHEDCHI1 -0.4 0.5 1.1 8.9 11
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 19 30.3 39 40.8 41.8 30.1 29.7 0 32 37.5 41.9 32.3 32.8 39.3 31.7 62.7 68.1 28.3 38.7 31.7
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 -0.3707395756804625 0.2682711374613596 0.39082063727845623 -1.347399130922757 1.0523634039207423 3.255826370528951 -0.6099088628658211 00.000000000 1.8766709846352048 -5.529322515139566 1.1673934850063272 1.1357715440048677 0.9428379824295988 -2.4480137361907777 0.1279115738973802 0.10136289176946012
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 -3.40554410904093e-10 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 6.12374826595061e-12 00.000000000 0.5235877242823348 -3.481821879058223 1.5383603738436906 00.000000000 00.000000000 1.4861203878404345 1.4861203878404345 -0.16143065623902073 -0.16143065623902073 -0.26501083634437655 -0.26501083634437655 1.095051913791489 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 1.616954623713805e-9 -2.296502897177011 00.000000000 1.7820638302071508 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 -1.0584593204795463e-9 0.48678732871498287 -0.7124887208767995 0.8883505731633546 00.000000000 00.000000000
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 -1.983981330240248e-9 00.000000000 00.000000000 00.000000000 -5.319240631740463
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 -1.4757946920495647e-12 17.40461721386233 -13.574812750004053 4.460106762162156 3.8568236153662294 9.078310549637012 9.078310549637012 -9.013213593594433 -9.013213593594433 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 9.671604380781175e-10 00.000000000 -4.743269764287716 1.3026554085050706 1.103295947842114 00.000000000 00.000000000 1.296578202559278 1.296578202559278
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 2.0323285243975873e-10
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 -1.7256612987371494e-10 00.000000000 00.000000000 -3.794923112620072 00.000000000 00.000000000 00.000000000 00.000000000 2.5739533802847565 2.5739533802847565 -1.4567794624699224
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 1.908698615933255e-9 21.97549896264774 00.000000000 27.56651427861983 19.23072286475112 -28.702489106115788 -28.702489106115788 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 -1.0052256385198454e-9 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.5372336946551212 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 3.517140457061831e-9 -11.945716609406542 -0.14113582752107967 -0.6579411661096547 0.18668375218832642 00.000000000 00.000000000 4.594067278251455 4.594067278251455 -0.0321924139954934 -0.0321924139954934 0.22689305354097938 0.22689305354097938 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 -2.784139242382607e-9 00.000000000 -6.462761575495405 00.000000000 00.000000000 00.000000000 4.363633752614428 4.363633752614428 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 -1.0696376137998685e-9 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 -1.2378058423927597e-11 4.034318309002662e-12 -5.2682730296465246e-12 8.187305867207082e-12 8.187305867207082e-12 1.695411119181254e-12 1.695411119181254e-12 -1.0552483651857367e-11 -1.0552483651857367e-11
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 -1.0383329316186222e-13 00.000000000 -4.514933339911334 -4.514933339911334 6.019570516118286
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 2.221751383581119e-12 1.1931869634383165 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 -1.1657059055599082e-13 00.000000000 00.000000000 00.000000000 7.04708034283994 00.000000000 00.000000000 -3.7203497166305377 00.000000000 00.000000000 00.000000000 00.000000000 -0.07822425156037477 -5.755485230548153 -0.8844359167638735 1.7841167513838094 2.2903058029775467 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 0. 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.03888273061083537 0.0640791046529948 0.0640791046529948 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 6.599014441151921e-13 0.33897568218312674 0.33897568218312674 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 -14.551153346014202 4.98685189795219 -15.367671211466709 -6.269103298117683 25.70328327417006 -2.4365343792995913 6.869240485543019 -9.16401943477519
+SPHERE2 0.04219376635699646 -0.00970088555198823 0.043402805280459256 0.0031490777729744897 -0.07304919401275735 0.012962120814697166 -0.05730344224034603 0.04742250096888361
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 0.02216902920779398 0.020712283444962332 0.025485983424026974 0.02176023307485304 0.010971429891861477
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 0.6241507075306703 0.7319902789537792 0.10875412873946701
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS -1.2830161705228578 1.4756033170102174 -0.6099088628638768 0.33321840273462944 1.8733443492494692 -1.3473991309252182 0.08771179308808592 -0.44789618104014656 1.1673934850078072 0.47971380552897513 -2.3201112359196077 1.1357715440028657 -0.811317442031375 -0.18354133648998142 0.1293611400126593 -1.5402011082484997 0.23174618400899696 -0.16965514278746915 -0.33227379398162993 0.15915225347654874 -0.2362626048797246 -0.005528614785811281 0.08769038476749609 0.00870165574407168 0.003005339183287569 1.0914845699772942 00.000000000
+PAR CB GLY
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 00.000000000
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 00.000000000
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 1.91
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 20.0
+# maximum deviation allowed between random coil value and predicted shift, set
+# to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 19 30.3 39 40.8 41.8 30.1 29.7 0 32 37.5 41.9 32.3 32.8 39.3 31.7 62.7 68.1 28.3 38.7 31.7
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI 1 1.8 0 0.8 2.5
+DIHEDPSI 0.5 2.0 0.8 -0.6 2.6
+DIHEDCHI1 -0.4 0.5 1.1 8.9 11
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 19 30.3 39 40.8 41.8 30.1 29.7 0 32 37.5 41.9 32.3 32.8 39.3 31.7 62.7 68.1 28.3 38.7 31.7
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 00.000000000
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+SPHERE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 00.000000000 00.000000000 00.000000000
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+PAR CB PRO
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 1.243549414367049
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 1.243549414367049
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 1.91
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 20.0
+# maximum deviation allowed between random coil value and predicted shift, set
+# to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 19 30.3 39 40.8 41.8 30.1 29.7 0 32 37.5 41.9 32.3 32.8 39.3 31.7 62.7 68.1 28.3 38.7 31.7
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI 1 1.8 0 0.8 2.5
+DIHEDPSI 0.5 2.0 0.8 -0.6 2.6
+DIHEDCHI1 -0.4 0.5 1.1 8.9 11
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 19 30.3 39 40.8 41.8 30.1 29.7 0 32 37.5 41.9 32.3 32.8 39.3 31.7 62.7 68.1 28.3 38.7 31.7
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 -0.3179895825064077 -1.2789156656096188 0.21067795100433087 -0.689924890381427 1.219829565530388 1.925255901987121 00.000000000 00.000000000 1.4817680728853784 -4.493382590513716 0.9295233451701236 0.4222371795900152 1.2997612663438198 -2.228167429024003 0.13427803749012518 0.0874792691235813
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 7.945338453777366e-10 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 1.4098662765334874e-12 00.000000000 0.7563247381202632 -3.6603979375351408 1.609130349615917 00.000000000 00.000000000 1.163236145400406 1.163236145400406 -0.08051969031658768 -0.08051969031658768 -0.29967821439884246 -0.29967821439884246 1.150718381838016 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 -8.939953115335343e-11 -2.1603272972876018 00.000000000 1.7046017733073469 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 -1.1574359497487462e-9 0.9716421538995974 -0.9095312798401027 0.771358502172974 00.000000000 00.000000000
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 1.992697415946176e-9 00.000000000 00.000000000 00.000000000 -5.329720713443413
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 -1.0419898137927904e-11 20.763187542302532 -13.850609294433713 4.538692480361928 3.9265836043216042 10.280275782437757 10.280275782437757 -10.758957770394908 -10.758957770394908 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 5.316826398535791e-10 00.000000000 -4.744677077288357 1.3298512088554033 1.1279665990641017 00.000000000 00.000000000 1.2489088458352993 1.2489088458352993
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 8.433305141271543e-11
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 3.903510845411269e-10 00.000000000 00.000000000 -3.8452175305662184 00.000000000 00.000000000 00.000000000 00.000000000 2.8541936653655195 2.8541936653655195 -1.811138625103351
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 -6.263955748304756e-10 21.934451391223128 00.000000000 28.0234342716155 19.337808755758495 -28.989522613229838 -28.989522613229838 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 5.516059120978452e-10 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.5326045136837964 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 1.0493963336894231e-9 -11.478438429530295 -0.04648553840751543 -0.626997159961152 0.183755042943462 00.000000000 00.000000000 4.401400124565913 4.401400124565913 -0.05577735743985663 -0.05577735743985663 0.211078729191331 0.211078729191331 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 -1.131057478131184e-9 00.000000000 -6.427619263441529 00.000000000 00.000000000 00.000000000 4.336738008828272 4.336738008828272 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 -8.545937297740448e-10 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 5.445615509981391e-10 35.86445962983152 3.9467564460169977 20.42958263519802 20.42958263519802 -20.808380707117028 -20.808380707117028 -2.7737741231375255 -2.7737741231375255
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 3.258315156660117e-12 00.000000000 -4.461858372246877 -4.461858372246877 5.956582073868384
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 -2.4206434551356575e-12 1.1993720341446132 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 1.3293633501600877e-12 00.000000000 00.000000000 00.000000000 8.941638894020707 00.000000000 00.000000000 -4.788065842146903 00.000000000 00.000000000 00.000000000 00.000000000 0.2329699243860649 -7.383307405217119 -1.4205118578101354 2.0040676603321166 3.2779532608940003 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 -1.0415559911097248e-13 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.05773911902423147 -0.17039161302918193 -0.17039161302918193 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 -1.1284505834368738e-11 0.33904470673033815 0.33904470673033815 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 -15.479489219770244 5.107071182811866 -13.840592021719571 -5.551828358336924 23.57687453915715 -2.620783768271623 0.9827671185259806 -8.310225893471767
+SPHERE2 0.04398369337256586 -0.010637690970161836 0.03720557056120498 0.00280075365599704 -0.06617959631157806 0.011539570431913023 -0.03587333893352202 0.04548876053164958
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 0.022083944436484728 0.0197533600333026 0.0242653579158605 0.021170177469838045 0.012467379864394104
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 0.536487447124344 0.7958329515018115 0.08607697591239964
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS 00.000000000 00.000000000 00.000000000 0.651494177639589 1.2545970843832297 -0.6899248903847128 -0.6757324622774267 1.224453188735234 0.9295233451684166 -0.16793096630642718 -0.13575137448074967 0.42223717959903195 -0.3656797664814658 -0.2327639491441532 -0.006400151429419754 -0.7804006487013166 0.28460165876308097 -0.02636106281010777 -0.2706020621996617 0.1788071166678851 -0.1225263463230241 -0.038740348799948275 -0.0038242221677238404 0.005222590756594479 0.0019402052607887408 0.3053246805528153 00.000000000
+PAR C STD
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 1.288093948979960
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 1.288093948979960
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 1.95
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 20.0
+# maximum deviation allowed between random coil value and predicted shift, set
+# to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 177.1 176.5 175.5 177.2 175.1 176.3 176.1 173.6 175.1 176.8 177.1 176.5 175.5 175.8 176 173.7 175.2 175.8 175.7 177.1
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI 0.9 -2.9 -1.2 2.4 -2.5
+DIHEDPSI -0.7 -0.9 0.0 5.1 -8.3
+DIHEDCHI1 0.1 -0.5 -0.1 19.9 11
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 177.1 176.5 175.5 177.2 175.1 176.3 176.1 173.6 175.1 176.8 177.1 176.5 175.5 175.8 176 173.7 175.2 175.8 175.7 177.1
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 0.06360608229730115 -0.7214393313602738 -0.26873261861090814 00.000000000 -0.5314344635296554 00.000000000 -0.30768499556138795 00.000000000 00.000000000 -9.30924218430189e-12 00.000000000 00.000000000 00.000000000 -1.4001968960384008 -0.16553229902386413 -0.7822982279113007
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 00.000000000 00.000000000 -0.22318782278571947 00.000000000 00.000000000 00.000000000 0.0027558347913328716 0.0027558347913328716 0.03770642281104944 0.03770642281104944 -0.033012110795002735 -0.033012110795002735 0.09623250882194564 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 00.000000000 -0.34340366775773434 00.000000000 0.13570903989071775 0.13570903989071775 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 00.000000000 00.000000000 -0.2165236995075897 -0.15073234062111548 0.015515135208019008 0.015515135208019008
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 -0.2371536571836883 0.05563859728838064 0.05563859728838064 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 00.000000000 00.000000000 00.000000000 0.011761859715964962 -0.01817171628614735 -0.12727559404842242 -0.12727559404842242 -0.006994968776517489 -0.006994968776517489 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 00.000000000 00.000000000 00.000000000 -0.00019140146880289947 0.14009336164095643 -0.08864591415523305 -0.08864591415523305 -0.04114071508105595 -0.04114071508105595
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 -1.5547156899659672e-12
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.0032930384201500656 0.0032930384201500656 -0.05183175205136465 -0.05183175205136465 0.016884911499961474
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.17836850403768068 -0.17836850403768068 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 00.000000000 00.000000000 00.000000000 00.000000000 -0.24070709133809592 -0.24070709133809592 0.13760976070633918 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 00.000000000 00.000000000 00.000000000 00.000000000 -0.03397134982826071 -0.07598171656945561 -0.07598171656945561 -0.005757427728120987 -0.005757427728120987 0.03128857843087891 0.03128857843087891 -0.008569191475246409 -0.008569191475246409 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 00.000000000 -0.02015781615454043 00.000000000 -0.0691038032711624 -0.0691038032711624 0.08627480534274287 0.08627480534274287 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 1.7996459141643302 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.8967110106630686 -0.8967110106630686 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 1.136405027192143e-12 7.396352933585338e-13 -7.411909745548944e-13 -3.7413045936617223e-13 -3.7413045936617223e-13 -1.3787703777215537e-12 -1.3787703777215537e-12 3.648634622465257e-12 3.648634622465257e-12
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 00.000000000 -3.4040672164189814 -0.08880649481354025 -0.08880649481354025 3.02031411433748
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 00.000000000 -0.6629363221917092 00.000000000 0.49347539223345854 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.2503467081776419 -0.2503467081776419 0.13148390335053223 00.000000000 00.000000000 00.000000000 00.000000000 0.08901676408122569
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.09128750939822096 -0.09128750939822096 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 00.000000000 00.000000000 00.000000000 -0.5403694105511443 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 3.5013011592228622 1.4434991719794923 32.7920241239081 32.240242080529384 15.296971665902023 -31.919578826939706 37.116183254813805 36.46745508176205
+SPHERE2 -0.02529794354623712 -0.028023844365020575 -0.02341492569569493 -0.0667451032896556 -0.07589087194582075 0.0743756064152372 -0.07494076462916899 -0.13532596071268937
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 0.03789019906119052 0.03160602678103915 0.0031235188618590213 0.03370793860121432 0.01675157756518134
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS -0.06603536258440768 0.106897389283725 0.28573882201562584
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS 2.247547339695257 -0.307684995561463 -0.5314512825133166 1.4404024894148568 -1.814358349946232 0.6323280158207454 -1.6419929739925025 1.9018311008898374 0.19604900874107262 -0.48340106941552424 1.1263421469546253 -0.003304525282710898 -0.48189713033383175 0.1396863850633606 0.1558973082884748 0.18205637734252567 0.38721302599435903 -0.10879695529877698 0.02816299465842513 -0.1173793096921285 0.09128584854132199 0.03017090238934607 0.057831129925149834 -0.009294903044530753 -0.03472408507565971 0.6893195350562127 00.000000000
+PAR C GLY
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 1.304708833234894
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 1.304708833234894
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 1.95
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 20.0
+# maximum deviation allowed between random coil value and predicted shift, set
+# to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 177.1 176.5 175.5 177.2 175.1 176.3 176.1 173.6 175.1 176.8 177.1 176.5 175.5 175.8 176 173.7 175.2 175.8 175.7 177.1
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI 0.9 -2.9 -1.2 2.4 -2.5
+DIHEDPSI -0.7 -0.9 0.0 5.1 -8.3
+DIHEDCHI1 0.1 -0.5 -0.1 19.9 11
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 177.1 176.5 175.5 177.2 175.1 176.3 176.1 173.6 175.1 176.8 177.1 176.5 175.5 175.8 176 173.7 175.2 175.8 175.7 177.1
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 0.07284989885385121 -1.224134849970465 -0.21057184741534235 00.000000000 -0.1523010720865974 00.000000000 0.329924700183343 00.000000000 00.000000000 -3.5998017262418266e-12 00.000000000 00.000000000 00.000000000 -1.0775828424432052 -0.19480208321709894 -0.8584101792193991
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 00.000000000 00.000000000 -0.2440102096842354 00.000000000 00.000000000 00.000000000 -0.004866835247006159 -0.004866835247006159 0.04161993111842669 0.04161993111842669 -0.03289174075142168 -0.03289174075142168 0.1084216473564979 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 00.000000000 -0.35391325162223847 00.000000000 0.12831338520531105 0.12831338520531105 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 00.000000000 00.000000000 -0.21327662793334592 -0.15961444480534934 0.01567726818961306 0.01567726818961306
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 -0.20748655758891277 0.025360611039870334 0.025360611039870334 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 00.000000000 00.000000000 00.000000000 0.014350748044189742 -0.0278029546497104 -0.12102659245181698 -0.12102659245181698 -0.013315244091061725 -0.013315244091061725 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 00.000000000 00.000000000 00.000000000 -0.0026543782560116266 0.13884837646165055 -0.08222545465804852 -0.08222545465804852 -0.045939492716865094 -0.045939492716865094
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 0.447293119794294
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.0036180004582844574 0.0036180004582844574 -0.06054938547878959 -0.06054938547878959 0.02066088154881817
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.17982837906142943 -0.17982837906142943 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 00.000000000 00.000000000 00.000000000 00.000000000 -0.23918074006964832 -0.23918074006964832 0.12616575861898174 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 00.000000000 00.000000000 00.000000000 00.000000000 -0.03818870220442755 -0.07916356457819201 -0.07916356457819201 -0.012692925839856954 -0.012692925839856954 0.032720481881739434 0.032720481881739434 -0.006421952364408781 -0.006421952364408781 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 00.000000000 -0.027974078614719965 00.000000000 -0.06538215567855224 -0.06538215567855224 0.08299358029049485 0.08299358029049485 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 1.841908471765854 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.920021095468228 -0.920021095468228 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 1.018470911567232e-12 1.0450225636044757e-13 1.684076502350045e-12 -1.2683683163855127e-12 -1.2683683163855127e-12 -9.60282891833185e-13 -9.60282891833185e-13 -2.1587451667055707e-12 -2.1587451667055707e-12
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 00.000000000 -3.521809603631124 -0.1104644793599358 -0.1104644793599358 3.133152251204866
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 00.000000000 -0.6560309175450577 00.000000000 0.4759508659430902 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.25952160104200594 -0.25952160104200594 0.13082866558666614 00.000000000 00.000000000 00.000000000 00.000000000 0.09292382653016075
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.0966820316719246 -0.0966820316719246 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 00.000000000 00.000000000 00.000000000 -0.540047739247256 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 3.7316421376972655 1.1616511074027884 32.63156457094286 34.03220841788687 13.032319037880352 -27.263078088683393 45.32936607933625 36.17237091199864
+SPHERE2 -0.025581747194209477 -0.02653146118370434 -0.02373607896588637 -0.07253288663515924 -0.06572027005342779 0.0621457419494542 -0.09252209165339578 -0.12984481554941943
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 0.036574604767182904 0.028090783175363693 0.004452494620505594 0.03223284157497455 0.015715046818438036
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS 0.11086426377315503 0.16662298255555721 0.3974092751264665
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS 2.117769953427577 0.32992470018332126 00.000000000 0.8298570239054354 -0.9663267380058453 00.000000000 -1.0055200497762544 0.9065359160292501 00.000000000 -0.3091753214808271 -0.14064934118829134 00.000000000 -0.27621150685064494 0.12891324625348827 0.09751696272184009 0.377413025650865 0.4074081667916795 -0.054963590204189484 0.07301686770158401 -0.1855060102828349 0.16131954056247544 0.08654795214813717 -0.03362449073300811 -0.00947849149538599 -0.035060618932952065 0.8150903194353573 00.000000000
+PAR C PRO
+# Parameter set created by ./extractParams.pl
+# Rmsd of fit: 1.290784312914387
+# -----------------------------------------------------------------
+# define parameters for the fit: constants, coefficients, exponents
+# -----------------------------------------------------------------
+# weighting contributions of different atoms against each other
+WEIGHT 1.0
+# setting the limit of the flat bottom potential
+FLATBTM 1.290784312914387
+# scaling of the harmonic potential (past flat bottom potential)
+SCALEHARM 1.95
+# maximum value that tanh approaches on top of harmonic potential
+TANHAMPLI 20.0
+# shift difference past the flat bottom at which harmonic potential turns into tanh
+ENDHARMON 20.0
+# maximum deviation allowed between random coil value and predicted shift, set
+# to rmsd during fit, a multiple of this will be used in CamShift
+# 0.0 = deactivated
+MAXRCDEVI 0.0
+# random coil values for this atom type and all 20 residues
+RANDCOIL 177.1 176.5 175.5 177.2 175.1 176.3 176.1 173.6 175.1 176.8 177.1 176.5 175.5 175.8 176 173.7 175.2 175.8 175.7 177.1
+# parameters for the equations that were fitted to the dihedral angles phi, psi, and chi1
+DIHEDPHI 0.9 -2.9 -1.2 2.4 -2.5
+DIHEDPSI -0.7 -0.9 0.0 5.1 -8.3
+DIHEDCHI1 0.1 -0.5 -0.1 19.9 11
+# constants
+# a common constant to all amino acids
+CONST 0
+# amino acid specific constants:
+# ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
+CONSTAA 177.1 176.5 175.5 177.2 175.1 176.3 176.1 173.6 175.1 176.8 177.1 176.5 175.5 175.8 176 173.7 175.2 175.8 175.7 177.1
+# adjust for residue i-1
+CONSTAA-1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# adjust for residue i+1
+CONSTAA+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+# coefficients
+# for atom distances along the backbone
+COBB1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COBB2 0.14753582154786798 0.0839660626457045 -0.29033142055557903 00.000000000 -0.044535788991920476 00.000000000 00.000000000 00.000000000 00.000000000 1.994490485912032e-12 00.000000000 00.000000000 00.000000000 -0.9969342173327255 -0.15251126417783628 -0.7975780117985259
+# for atom distances along the various amino acid side chains
+# CB, HB1, HB2, HB3
+COSCALA1 00.000000000 00.000000000 00.000000000 00.000000000
+COSCALA2 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, NE, CZ, NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE, HH11, HH12, HH21, HH22
+COSCARG1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCARG2 00.000000000 00.000000000 00.000000000 -0.21343920602606312 00.000000000 00.000000000 00.000000000 0.0022206091072338023 0.0022206091072338023 0.05466141912198582 0.05466141912198582 -0.024876746591874742 -0.024876746591874742 0.0893379361362674 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
+COSCASN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASN2 00.000000000 00.000000000 -0.3237028541571846 00.000000000 0.13099929078319072 0.13099929078319072 00.000000000 00.000000000
+# CB, CG, OD1, OD2, HB1, HB2
+COSCASP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCASP2 00.000000000 00.000000000 -0.20259787743591787 -0.13926036908578032 0.019368517799654057 0.019368517799654057
+# CB, SG, HB1, HB2, HG1
+COSCCYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCCYS2 00.000000000 -0.18932105862133733 0.044467743886271616 0.044467743886271616 00.000000000
+# CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
+COSCGLN1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLN2 00.000000000 00.000000000 00.000000000 0.023550171618665267 -0.015907525171013365 -0.12469823873631629 -0.12469823873631629 -0.0030614337669688445 -0.0030614337669688445 00.000000000 00.000000000
+# CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
+COSCGLU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCGLU2 00.000000000 00.000000000 00.000000000 0.0029529033996200022 0.14657511033270168 -0.08239010032351853 -0.08239010032351853 -0.029558025637793195 -0.029558025637793195
+# HA2
+COSCGLY1 00.000000000
+COSCGLY2 4.499633530515746e-12
+# CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
+COSCHIS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCHIS2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 0.014102506400157413 0.014102506400157413 -0.030464336115776067 -0.030464336115776067 0.0005544526332685756
+# CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
+COSCILE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCILE2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.16695134832928432 -0.16695134832928432 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
+COSCLEU1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLEU2 00.000000000 00.000000000 00.000000000 00.000000000 -0.2292754264994657 -0.2292754264994657 0.1491783120764611 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
+COSCLYS1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCLYS2 00.000000000 00.000000000 00.000000000 00.000000000 -0.03767085801731058 -0.06876978305119677 -0.06876978305119677 0.0021045427883199723 0.0021045427883199723 0.034065941444322075 0.034065941444322075 -0.00583498052744853 -0.00583498052744853 00.000000000 00.000000000 00.000000000
+# CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
+COSCMET1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCMET2 00.000000000 00.000000000 -0.004296076201571837 00.000000000 -0.06888372800619566 -0.06888372800619566 0.09259572978664622 0.09259572978664622 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
+COSCPHE1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPHE2 1.8876054510181541 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.919031036314126 -0.919031036314126 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
+COSCPRO1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCPRO2 -7.422625835326878 -9.583469325589123 -4.193637788994773 2.700417711617296 2.700417711617296 4.06128046299363 4.06128046299363 2.1797710728620725 2.1797710728620725
+# CB, OG, HB1, HB2, HG1
+COSCSER1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCSER2 00.000000000 -3.321584744908342 -0.08518156454033547 -0.08518156454033547 2.964600357962903
+# CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
+COSCTHR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTHR2 00.000000000 -0.5915797449842722 00.000000000 0.4255590977133144 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
+COSCTRP1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTRP2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.2409379738482666 -0.2409379738482666 0.1334990039522616 00.000000000 00.000000000 00.000000000 00.000000000 0.09968091600386741
+# CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
+COSCTYR1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCTYR2 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 -0.07466106021208391 -0.07466106021208391 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
+COSCVAL1 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+COSCVAL2 00.000000000 00.000000000 00.000000000 -0.5091176659719113 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# for atoms within a certain cut off distance (C, N, O in two different hybridization states)
+# Type C, H, N, O, S, C_2, N_2, O_2
+SPHERE1 1.4521859165702993 1.7207188936491524 31.843377921364116 32.06727660117718 13.631472672062772 -33.38174085777731 26.437222660549754 37.27787444637328
+SPHERE2 -0.019257691586774327 -0.02948675394748555 -0.018913763582598737 -0.06612139389712392 -0.07325232504149676 0.07888167784344817 -0.04270355724143434 -0.13869243914822216
+# for ring current effects
+# Phe, Tyr, Trp_1, Trp_2, His
+RINGS 0.0368584921231222 0.03275498283978926 0.0019134877313456448 0.03570285338301965 0.018606852484289692
+# dihedral angles
+# phi, psi, chi1
+DIHEDRALS -0.014876712130891269 0.15203887119417203 0.4409301086974361
+# hydrogen bonds, O i-1, H i, O i, H i+1
+# length, angle1, angle2, length, angle1, angle2, length, angle1, angle2, length, angle1, angle2
+HBONDS 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000 00.000000000
+# Additional distances
+XTRADISTS 00.000000000 00.000000000 00.000000000 -0.12255893380818839 -2.1977223086662083 1.407049828167199 -0.6882774510937859 0.6584871145602506 0.346189616589418 0.22841106253787732 0.1318177719549791 0.15482459360839357 -0.23324357730625073 0.1764782697234434 0.2079256200898866 0.33927546383539287 0.26754514750955893 -0.1583106634993193 0.0675926487625129 -0.11828449918544584 -0.02086578546511081 0.026369173000464683 0.046273445849800435 -0.008413963954688299 -0.03566173739724034 0.6376266519726571 00.000000000
diff --git a/regtest/has-almost/data/template.pdb b/regtest/has-almost/data/template.pdb
new file mode 100644
index 000000000..36ec2ea44
--- /dev/null
+++ b/regtest/has-almost/data/template.pdb
@@ -0,0 +1,120 @@
+ATOM 7 N ALA 2 -6.812 -4.475 22.683 0.00 0.00
+ATOM 8 H ALA 2 -7.324 -5.304 22.418 0.00 0.00
+ATOM 9 CA ALA 2 -5.397 -4.597 22.969 1.00 1.00
+ATOM 10 HA ALA 2 -4.882 -3.860 22.353 0.00 0.00
+ATOM 11 CB ALA 2 -5.075 -4.366 24.443 0.00 0.00
+ATOM 12 HB1 ALA 2 -4.010 -4.351 24.674 0.00 0.00
+ATOM 13 HB2 ALA 2 -5.438 -5.144 25.114 0.00 0.00
+ATOM 14 HB3 ALA 2 -5.561 -3.425 24.701 0.00 0.00
+ATOM 15 C ALA 2 -4.909 -5.948 22.466 0.00 0.00
+ATOM 16 O ALA 2 -4.728 -6.129 21.264 0.00 0.00
+ATOM 17 N ALA 3 -4.848 -6.965 23.328 0.00 0.00
+ATOM 18 H ALA 3 -5.121 -6.790 24.285 0.00 0.00
+ATOM 19 CA ALA 3 -4.722 -8.399 23.159 1.00 1.00
+ATOM 20 HA ALA 3 -3.768 -8.522 22.645 0.00 0.00
+ATOM 21 CB ALA 3 -4.609 -9.090 24.515 0.00 0.00
+ATOM 22 HB1 ALA 3 -3.760 -8.709 25.082 0.00 0.00
+ATOM 23 HB2 ALA 3 -4.510 -10.142 24.246 0.00 0.00
+ATOM 24 HB3 ALA 3 -5.489 -9.125 25.158 0.00 0.00
+ATOM 25 C ALA 3 -5.753 -9.060 22.256 0.00 0.00
+ATOM 26 O ALA 3 -5.359 -9.754 21.321 0.00 0.00
+ATOM 27 N ALA 4 -7.036 -8.865 22.568 0.00 0.00
+ATOM 28 H ALA 4 -7.040 -8.063 23.182 0.00 0.00
+ATOM 29 CA ALA 4 -8.201 -9.234 21.789 1.00 1.00
+ATOM 30 HA ALA 4 -7.869 -9.845 20.949 0.00 0.00
+ATOM 31 CB ALA 4 -9.165 -9.957 22.726 0.00 0.00
+ATOM 32 HB1 ALA 4 -8.633 -10.787 23.190 0.00 0.00
+ATOM 33 HB2 ALA 4 -10.099 -10.329 22.305 0.00 0.00
+ATOM 34 HB3 ALA 4 -9.400 -9.257 23.527 0.00 0.00
+ATOM 35 C ALA 4 -8.724 -7.907 21.258 0.00 0.00
+ATOM 36 O ALA 4 -8.269 -6.846 21.676 0.00 0.00
+ATOM 37 N ALA 5 -9.566 -7.899 20.221 0.00 0.00
+ATOM 38 H ALA 5 -9.630 -8.819 19.810 0.00 0.00
+ATOM 39 CA ALA 5 -9.923 -6.793 19.356 1.00 1.00
+ATOM 40 HA ALA 5 -10.138 -5.948 20.009 0.00 0.00
+ATOM 41 CB ALA 5 -8.791 -6.404 18.409 0.00 0.00
+ATOM 42 HB1 ALA 5 -8.531 -7.143 17.651 0.00 0.00
+ATOM 43 HB2 ALA 5 -7.859 -6.290 18.963 0.00 0.00
+ATOM 44 HB3 ALA 5 -8.983 -5.483 17.859 0.00 0.00
+ATOM 45 C ALA 5 -11.178 -7.047 18.532 0.00 0.00
+ATOM 46 O ALA 5 -11.516 -8.217 18.366 0.00 0.00
+ATOM 47 N ALA 6 -11.927 -6.054 18.049 0.00 0.00
+ATOM 48 H ALA 6 -11.603 -5.097 18.052 0.00 0.00
+ATOM 49 CA ALA 6 -13.240 -6.259 17.469 1.00 1.00
+ATOM 50 HA ALA 6 -13.121 -7.160 16.866 0.00 0.00
+ATOM 51 CB ALA 6 -14.367 -6.396 18.489 0.00 0.00
+ATOM 52 HB1 ALA 6 -15.329 -6.504 17.990 0.00 0.00
+ATOM 53 HB2 ALA 6 -14.356 -5.552 19.178 0.00 0.00
+ATOM 54 HB3 ALA 6 -14.135 -7.227 19.155 0.00 0.00
+ATOM 55 C ALA 6 -13.632 -5.087 16.582 0.00 0.00
+ATOM 56 O ALA 6 -13.364 -3.936 16.918 0.00 0.00
+ATOM 57 N ALA 7 -14.207 -5.433 15.428 0.00 0.00
+ATOM 58 H ALA 7 -14.289 -6.440 15.399 0.00 0.00
+ATOM 59 CA ALA 7 -14.898 -4.580 14.482 1.00 1.00
+ATOM 60 HA ALA 7 -15.364 -3.792 15.074 0.00 0.00
+ATOM 61 CB ALA 7 -13.891 -3.800 13.642 0.00 0.00
+ATOM 62 HB1 ALA 7 -14.478 -3.098 13.049 0.00 0.00
+ATOM 63 HB2 ALA 7 -13.232 -4.434 13.048 0.00 0.00
+ATOM 64 HB3 ALA 7 -13.289 -3.155 14.282 0.00 0.00
+ATOM 65 C ALA 7 -15.946 -5.170 13.549 0.00 0.00
+ATOM 66 O ALA 7 -17.154 -5.054 13.744 0.00 0.00
+ATOM 67 N ALA 8 -15.477 -6.023 12.635 0.00 0.00
+ATOM 68 H ALA 8 -14.472 -6.108 12.571 0.00 0.00
+ATOM 69 CA ALA 8 -16.137 -7.083 11.902 1.00 1.00
+ATOM 70 HA ALA 8 -17.209 -7.030 12.095 0.00 0.00
+ATOM 71 CB ALA 8 -15.913 -6.901 10.403 0.00 0.00
+ATOM 72 HB1 ALA 8 -16.476 -6.072 9.975 0.00 0.00
+ATOM 73 HB2 ALA 8 -16.105 -7.811 9.835 0.00 0.00
+ATOM 74 HB3 ALA 8 -14.837 -6.728 10.420 0.00 0.00
+ATOM 75 C ALA 8 -15.549 -8.405 12.374 0.00 0.00
+ATOM 76 O ALA 8 -14.368 -8.711 12.226 0.00 0.00
+ATOM 77 N ALA 9 -16.457 -9.114 13.049 0.00 0.00
+ATOM 78 H ALA 9 -17.362 -8.674 13.143 0.00 0.00
+ATOM 79 CA ALA 9 -16.134 -10.157 14.001 1.00 1.00
+ATOM 80 HA ALA 9 -17.002 -10.541 14.537 0.00 0.00
+ATOM 81 CB ALA 9 -15.583 -11.305 13.160 0.00 0.00
+ATOM 82 HB1 ALA 9 -14.572 -10.975 12.918 0.00 0.00
+ATOM 83 HB2 ALA 9 -16.217 -11.496 12.294 0.00 0.00
+ATOM 84 HB3 ALA 9 -15.599 -12.271 13.664 0.00 0.00
+ATOM 85 C ALA 9 -15.269 -9.591 15.119 0.00 0.00
+ATOM 86 O ALA 9 -15.214 -8.375 15.293 0.00 0.00
+ATOM 87 N ALA 10 -14.681 -10.478 15.924 0.00 0.00
+ATOM 88 H ALA 10 -14.907 -11.462 15.897 0.00 0.00
+ATOM 89 CA ALA 10 -13.672 -10.148 16.910 1.00 1.00
+ATOM 90 HA ALA 10 -13.288 -9.136 16.780 0.00 0.00
+ATOM 91 CB ALA 10 -14.348 -10.169 18.278 0.00 0.00
+ATOM 92 HB1 ALA 10 -14.897 -9.229 18.335 0.00 0.00
+ATOM 93 HB2 ALA 10 -13.581 -10.251 19.048 0.00 0.00
+ATOM 94 HB3 ALA 10 -14.889 -11.094 18.478 0.00 0.00
+ATOM 95 C ALA 10 -12.514 -11.131 16.810 0.00 0.00
+ATOM 96 O ALA 10 -12.670 -12.212 16.247 0.00 0.00
+ATOM 97 N ALA 11 -11.304 -10.734 17.209 0.00 0.00
+ATOM 98 H ALA 11 -11.300 -9.774 17.523 0.00 0.00
+ATOM 99 CA ALA 11 -10.028 -11.384 16.987 1.00 1.00
+ATOM 100 HA ALA 11 -10.121 -12.468 16.930 0.00 0.00
+ATOM 101 CB ALA 11 -9.496 -11.025 15.603 0.00 0.00
+ATOM 102 HB1 ALA 11 -8.583 -11.593 15.421 0.00 0.00
+ATOM 103 HB2 ALA 11 -9.380 -9.942 15.574 0.00 0.00
+ATOM 104 HB3 ALA 11 -10.131 -11.309 14.763 0.00 0.00
+ATOM 105 C ALA 11 -9.012 -11.121 18.089 0.00 0.00
+ATOM 106 O ALA 11 -9.298 -10.314 18.971 0.00 0.00
+ATOM 107 N ALA 12 -7.836 -11.750 18.022 0.00 0.00
+ATOM 108 H ALA 12 -7.676 -12.430 17.292 0.00 0.00
+ATOM 109 CA ALA 12 -6.626 -11.294 18.676 1.00 1.00
+ATOM 110 HA ALA 12 -6.953 -10.965 19.663 0.00 0.00
+ATOM 111 CB ALA 12 -5.678 -12.473 18.875 0.00 0.00
+ATOM 112 HB1 ALA 12 -5.215 -12.710 17.917 0.00 0.00
+ATOM 113 HB2 ALA 12 -6.285 -13.303 19.237 0.00 0.00
+ATOM 114 HB3 ALA 12 -4.881 -12.167 19.553 0.00 0.00
+ATOM 115 C ALA 12 -6.012 -10.138 17.899 0.00 0.00
+ATOM 116 O ALA 12 -6.378 -9.893 16.752 0.00 0.00
+ATOM 117 N ALA 13 -5.091 -9.417 18.543 0.00 0.00
+ATOM 118 H ALA 13 -5.077 -9.637 19.529 0.00 0.00
+ATOM 119 CA ALA 13 -4.233 -8.407 17.956 1.00 1.00
+ATOM 120 HA ALA 13 -3.980 -8.732 16.947 0.00 0.00
+ATOM 121 CB ALA 13 -4.967 -7.073 17.857 0.00 0.00
+ATOM 122 HB1 ALA 13 -4.295 -6.295 17.497 0.00 0.00
+ATOM 123 HB2 ALA 13 -5.447 -6.756 18.783 0.00 0.00
+ATOM 124 HB3 ALA 13 -5.784 -7.235 17.154 0.00 0.00
+ATOM 125 C ALA 13 -2.955 -8.248 18.767 0.00 0.00
+ATOM 126 O ALA 13 -1.984 -8.964 18.535 0.00 0.00
--
GitLab