From f05f6b9d6c00e68b2b7cea0a7974aa32fd9f92f2 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Wed, 27 Jan 2016 16:51:28 +0100 Subject: [PATCH] regtest --- regtest/basic/rt66/model.pdb | 136 +++++++++++++++++------------------ 1 file changed, 68 insertions(+), 68 deletions(-) diff --git a/regtest/basic/rt66/model.pdb b/regtest/basic/rt66/model.pdb index 4c5509e6a..f95ef2565 100644 --- a/regtest/basic/rt66/model.pdb +++ b/regtest/basic/rt66/model.pdb @@ -1,39 +1,39 @@ -ATOM 1 OP3 G A 1 -8.886 -5.163 9.647 1.00 10.00 O -ATOM 2 P G A 1 -10.305 -4.745 10.229 1.00 10.00 P -ATOM 3 OP1 G A 1 -10.282 -3.296 10.528 1.00 10.00 O -ATOM 4 OP2 G A 1 -10.676 -5.703 11.297 1.00 10.00 O -ATOM 5 O5' G A 1 -11.278 -4.981 8.995 1.00 10.00 O -ATOM 6 C5' G A 1 -11.721 -6.288 8.650 1.00 10.00 C -ATOM 7 C4' G A 1 -12.147 -6.326 7.203 1.00 10.00 C -ATOM 8 O4' G A 1 -12.908 -5.127 6.888 1.00 10.00 O -ATOM 9 C3' G A 1 -11.018 -6.335 6.182 1.00 10.00 C -ATOM 10 O3' G A 1 -10.515 -7.653 5.962 1.00 10.00 O -ATOM 11 C2' G A 1 -11.723 -5.799 4.944 1.00 10.00 C -ATOM 12 O2' G A 1 -12.510 -6.802 4.329 1.00 10.00 O -ATOM 13 C1' G A 1 -12.629 -4.732 5.557 1.00 10.00 C -ATOM 14 N9 G A 1 -12.034 -3.399 5.553 1.00 10.00 N -ATOM 15 C8 G A 1 -11.489 -2.711 6.611 1.00 10.00 C -ATOM 16 N7 G A 1 -11.046 -1.527 6.284 1.00 10.00 N -ATOM 17 C5 G A 1 -11.312 -1.423 4.927 1.00 10.00 C -ATOM 18 C6 G A 1 -11.054 -0.361 4.015 1.00 10.00 C -ATOM 19 O6 G A 1 -10.507 0.731 4.237 1.00 10.00 O -ATOM 20 N1 G A 1 -11.485 -0.666 2.727 1.00 10.00 N -ATOM 21 C2 G A 1 -12.087 -1.852 2.372 1.00 10.00 C -ATOM 22 N2 G A 1 -12.458 -1.970 1.092 1.00 10.00 N -ATOM 23 N3 G A 1 -12.332 -2.848 3.209 1.00 10.00 N -ATOM 24 C4 G A 1 -11.921 -2.569 4.462 1.00 10.00 C -ATOM 25 H5' G A 1 -12.563 -6.573 9.280 1.00 10.00 H -ATOM 26 H5'' G A 1 -10.912 -7.004 8.797 1.00 10.00 H -ATOM 27 H4' G A 1 -12.711 -7.248 7.052 1.00 10.00 H -ATOM 28 H3' G A 1 -10.174 -5.722 6.495 1.00 10.00 H -ATOM 29 H2' G A 1 -11.003 -5.354 4.261 1.00 10.00 H -ATOM 30 HO2' G A 1 -12.189 -7.645 4.657 1.00 10.00 H -ATOM 31 H1' G A 1 -13.571 -4.664 5.013 1.00 10.00 H -ATOM 32 H8 G A 1 -11.428 -3.106 7.613 1.00 10.00 H -ATOM 33 H1 G A 1 -11.349 0.031 2.006 1.00 10.00 H -ATOM 34 H21 G A 1 -12.916 -2.812 0.775 1.00 10.00 H -ATOM 35 H22 G A 1 -12.281 -1.215 0.436 1.00 10.00 H -ATOM 36 HO5' G A 1 -8.546 -4.409 9.152 1.00 10.00 H +ATOM 1 OP3 G5 A 1 -8.886 -5.163 9.647 1.00 10.00 O +ATOM 2 P G5 A 1 -10.305 -4.745 10.229 1.00 10.00 P +ATOM 3 OP1 G5 A 1 -10.282 -3.296 10.528 1.00 10.00 O +ATOM 4 OP2 G5 A 1 -10.676 -5.703 11.297 1.00 10.00 O +ATOM 5 O5' G5 A 1 -11.278 -4.981 8.995 1.00 10.00 O +ATOM 6 C5' G5 A 1 -11.721 -6.288 8.650 1.00 10.00 C +ATOM 7 C4' G5 A 1 -12.147 -6.326 7.203 1.00 10.00 C +ATOM 8 O4' G5 A 1 -12.908 -5.127 6.888 1.00 10.00 O +ATOM 9 C3' G5 A 1 -11.018 -6.335 6.182 1.00 10.00 C +ATOM 10 O3' G5 A 1 -10.515 -7.653 5.962 1.00 10.00 O +ATOM 11 C2' G5 A 1 -11.723 -5.799 4.944 1.00 10.00 C +ATOM 12 O2' G5 A 1 -12.510 -6.802 4.329 1.00 10.00 O +ATOM 13 C1' G5 A 1 -12.629 -4.732 5.557 1.00 10.00 C +ATOM 14 N9 G5 A 1 -12.034 -3.399 5.553 1.00 10.00 N +ATOM 15 C8 G5 A 1 -11.489 -2.711 6.611 1.00 10.00 C +ATOM 16 N7 G5 A 1 -11.046 -1.527 6.284 1.00 10.00 N +ATOM 17 C5 G5 A 1 -11.312 -1.423 4.927 1.00 10.00 C +ATOM 18 C6 G5 A 1 -11.054 -0.361 4.015 1.00 10.00 C +ATOM 19 O6 G5 A 1 -10.507 0.731 4.237 1.00 10.00 O +ATOM 20 N1 G5 A 1 -11.485 -0.666 2.727 1.00 10.00 N +ATOM 21 C2 G5 A 1 -12.087 -1.852 2.372 1.00 10.00 C +ATOM 22 N2 G5 A 1 -12.458 -1.970 1.092 1.00 10.00 N +ATOM 23 N3 G5 A 1 -12.332 -2.848 3.209 1.00 10.00 N +ATOM 24 C4 G5 A 1 -11.921 -2.569 4.462 1.00 10.00 C +ATOM 25 H5' G5 A 1 -12.563 -6.573 9.280 1.00 10.00 H +ATOM 26 H5'' G5 A 1 -10.912 -7.004 8.797 1.00 10.00 H +ATOM 27 H4' G5 A 1 -12.711 -7.248 7.052 1.00 10.00 H +ATOM 28 H3' G5 A 1 -10.174 -5.722 6.495 1.00 10.00 H +ATOM 29 H2' G5 A 1 -11.003 -5.354 4.261 1.00 10.00 H +ATOM 30 HO2' G5 A 1 -12.189 -7.645 4.657 1.00 10.00 H +ATOM 31 H1' G5 A 1 -13.571 -4.664 5.013 1.00 10.00 H +ATOM 32 H8 G5 A 1 -11.428 -3.106 7.613 1.00 10.00 H +ATOM 33 H1 G5 A 1 -11.349 0.031 2.006 1.00 10.00 H +ATOM 34 H21 G5 A 1 -12.916 -2.812 0.775 1.00 10.00 H +ATOM 35 H22 G5 A 1 -12.281 -1.215 0.436 1.00 10.00 H +ATOM 36 HO5' G5 A 1 -8.546 -4.409 9.152 1.00 10.00 H ATOM 37 P G A 2 -8.988 -7.880 5.507 1.00 10.00 P ATOM 38 OP1 G A 2 -8.686 -9.325 5.633 1.00 10.00 O ATOM 39 OP2 G A 2 -8.145 -6.905 6.232 1.00 10.00 O @@ -417,35 +417,35 @@ ATOM 416 H41 C A 13 -6.637 1.715 2.673 1.00 10.00 H ATOM 417 H42 C A 13 -6.049 3.299 3.135 1.00 10.00 H ATOM 418 H5 C A 13 -5.978 5.174 1.596 1.00 10.00 H ATOM 419 H6 C A 13 -6.450 5.904 -0.678 1.00 10.00 H -ATOM 420 P C A 14 -11.305 6.637 -3.832 1.00 10.00 P -ATOM 421 OP1 C A 14 -11.962 7.571 -4.780 1.00 10.00 O -ATOM 422 OP2 C A 14 -11.431 6.869 -2.377 1.00 10.00 O -ATOM 423 O5' C A 14 -11.808 5.161 -4.143 1.00 10.00 O -ATOM 424 C5' C A 14 -13.112 4.922 -4.663 1.00 10.00 C -ATOM 425 C4' C A 14 -13.622 3.588 -4.169 1.00 10.00 C -ATOM 426 O4' C A 14 -12.520 2.854 -3.574 1.00 10.00 O -ATOM 427 C3' C A 14 -14.674 3.659 -3.070 1.00 10.00 C -ATOM 428 O3' C A 14 -15.991 3.705 -3.611 1.00 10.00 O -ATOM 429 C2' C A 14 -14.482 2.356 -2.306 1.00 10.00 C -ATOM 430 O2' C A 14 -15.290 1.338 -2.855 1.00 10.00 O -ATOM 431 C1' C A 14 -13.001 2.029 -2.530 1.00 10.00 C -ATOM 432 N1 C A 14 -12.184 2.249 -1.324 1.00 10.00 N -ATOM 433 C2 C A 14 -11.946 1.174 -0.464 1.00 10.00 C -ATOM 434 O2 C A 14 -12.406 0.059 -0.751 1.00 10.00 O -ATOM 435 N3 C A 14 -11.223 1.370 0.662 1.00 10.00 N -ATOM 436 C4 C A 14 -10.741 2.581 0.946 1.00 10.00 C -ATOM 437 N4 C A 14 -10.055 2.731 2.082 1.00 10.00 N -ATOM 438 C5 C A 14 -10.965 3.696 0.087 1.00 10.00 C -ATOM 439 C6 C A 14 -11.685 3.488 -1.025 1.00 10.00 C -ATOM 440 H5' C A 14 -13.081 4.917 -5.753 1.00 10.00 H -ATOM 441 H5'' C A 14 -13.791 5.707 -4.333 1.00 10.00 H -ATOM 442 H4' C A 14 -14.083 3.074 -5.013 1.00 10.00 H -ATOM 443 H3' C A 14 -14.562 4.543 -2.444 1.00 10.00 H -ATOM 444 HO3' C A 14 -16.384 2.837 -3.445 1.00 10.00 H -ATOM 445 H2' C A 14 -14.683 2.511 -1.244 1.00 10.00 H -ATOM 446 HO2' C A 14 -14.748 0.549 -2.916 1.00 10.00 H -ATOM 447 H1' C A 14 -12.855 0.995 -2.848 1.00 10.00 H -ATOM 448 H41 C A 14 -9.891 1.935 2.685 1.00 10.00 H -ATOM 449 H42 C A 14 -9.693 3.638 2.337 1.00 10.00 H -ATOM 450 H5 C A 14 -10.552 4.682 0.317 1.00 10.00 H -ATOM 451 H6 C A 14 -11.877 4.323 -1.696 1.00 10.00 H +ATOM 420 P C3 A 14 -11.305 6.637 -3.832 1.00 10.00 P +ATOM 421 OP1 C3 A 14 -11.962 7.571 -4.780 1.00 10.00 O +ATOM 422 OP2 C3 A 14 -11.431 6.869 -2.377 1.00 10.00 O +ATOM 423 O5' C3 A 14 -11.808 5.161 -4.143 1.00 10.00 O +ATOM 424 C5' C3 A 14 -13.112 4.922 -4.663 1.00 10.00 C +ATOM 425 C4' C3 A 14 -13.622 3.588 -4.169 1.00 10.00 C +ATOM 426 O4' C3 A 14 -12.520 2.854 -3.574 1.00 10.00 O +ATOM 427 C3' C3 A 14 -14.674 3.659 -3.070 1.00 10.00 C +ATOM 428 O3' C3 A 14 -15.991 3.705 -3.611 1.00 10.00 O +ATOM 429 C2' C3 A 14 -14.482 2.356 -2.306 1.00 10.00 C +ATOM 430 O2' C3 A 14 -15.290 1.338 -2.855 1.00 10.00 O +ATOM 431 C1' C3 A 14 -13.001 2.029 -2.530 1.00 10.00 C +ATOM 432 N1 C3 A 14 -12.184 2.249 -1.324 1.00 10.00 N +ATOM 433 C2 C3 A 14 -11.946 1.174 -0.464 1.00 10.00 C +ATOM 434 O2 C3 A 14 -12.406 0.059 -0.751 1.00 10.00 O +ATOM 435 N3 C3 A 14 -11.223 1.370 0.662 1.00 10.00 N +ATOM 436 C4 C3 A 14 -10.741 2.581 0.946 1.00 10.00 C +ATOM 437 N4 C3 A 14 -10.055 2.731 2.082 1.00 10.00 N +ATOM 438 C5 C3 A 14 -10.965 3.696 0.087 1.00 10.00 C +ATOM 439 C6 C3 A 14 -11.685 3.488 -1.025 1.00 10.00 C +ATOM 440 H5' C3 A 14 -13.081 4.917 -5.753 1.00 10.00 H +ATOM 441 H5'' C3 A 14 -13.791 5.707 -4.333 1.00 10.00 H +ATOM 442 H4' C3 A 14 -14.083 3.074 -5.013 1.00 10.00 H +ATOM 443 H3' C3 A 14 -14.562 4.543 -2.444 1.00 10.00 H +ATOM 444 HO3' C3 A 14 -16.384 2.837 -3.445 1.00 10.00 H +ATOM 445 H2' C3 A 14 -14.683 2.511 -1.244 1.00 10.00 H +ATOM 446 HO2' C3 A 14 -14.748 0.549 -2.916 1.00 10.00 H +ATOM 447 H1' C3 A 14 -12.855 0.995 -2.848 1.00 10.00 H +ATOM 448 H41 C3 A 14 -9.891 1.935 2.685 1.00 10.00 H +ATOM 449 H42 C3 A 14 -9.693 3.638 2.337 1.00 10.00 H +ATOM 450 H5 C3 A 14 -10.552 4.682 0.317 1.00 10.00 H +ATOM 451 H6 C3 A 14 -11.877 4.323 -1.696 1.00 10.00 H -- GitLab