diff --git a/.travis.install.almost b/.travis.install.almost
new file mode 100755
index 0000000000000000000000000000000000000000..97c49a58e03df69d1b7acac347fa5903f86e0914
--- /dev/null
+++ b/.travis.install.almost
@@ -0,0 +1,15 @@
+#! /bin/bash
+
+set -e
+set -x
+
+svn checkout svn://svn.code.sf.net/p/almost/code/branches/almost-2.1 almost-2.1
+
+cd almost-2.1
+
+autoreconf -fi
+./configure --prefix=/usr/local CFLAGS="-fPIC" CXXFLAGS="-fPIC"
+make -j2 -s
+sudo make install
+cd ../
+
diff --git a/.travis.yml b/.travis.yml
index ae053f7b2afc481ab64e68f9a3ef593989218521..d42f7f8d37d8fa73f61d7fa0d6a5b8ccb416ec95 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -12,13 +12,14 @@ env:
 # GNU
   - PLUMED_CC=gcc   PLUMED_CXX=g++     PLUMED_CXXFLAGS=-O3 LAPACK=yes
 # MPI
-  - PLUMED_CC=mpicc PLUMED_CXX=mpic++  PLUMED_CXXFLAGS=-O3 LAPACK=yes
+  - PLUMED_CC=mpicc PLUMED_CXX=mpic++  PLUMED_CXXFLAGS=-O3 LAPACK=yes ALMOST=yes
 # Possible additional variables:
 #   VALGRIND=yes to make valgrind tests, only when log contains string [valgrind]
 install:
 # build the manual, only if log contains string [makedoc]
   - ./.travis.check.log makedoc  || MAKEDOC=no
   - ./.travis.check.log valgrind || VALGRIND=no
+  - ./.travis.check.log almost   || ALMOST=no
 # install some package - these are fast, we install them anyway
   - sudo apt-get update -qq
   - sudo apt-get install -y libmatheval-dev
@@ -38,12 +39,14 @@ install:
   - test "$MAKEDOC" == yes && sudo apt-get install -y doxygen doxygen-latex || true
   - test "$VALGRIND" == yes && sudo apt-get install -y valgrind           || true
   - test "$LAPACK" == yes  && sudo apt-get install libatlas-base-dev      || true
+  - test "$ALMOST" == yes && ./.travis.install.almost                     || true
+  - test "$ALMOST" == yes && ENALMOST="--enable-almost"                 || true
 script:
 # we set all the optional modules on
   - touch src/crystallization.on src/manyrestraints.on
 # we have to pass the full path since on travis machines sudo does not have compilers in the path
 # moreover, we hardcode path to dynamic library, required for xdrfile to link properly
-  - ./configure CXX=$(which $PLUMED_CXX) CC=$(which $PLUMED_CC) CXXFLAGS="$PLUMED_CXXFLAGS" LDFLAGS="-Wl,-rpath,$LD_LIBRARY_PATH"
+  - ./configure CXX=$(which $PLUMED_CXX) CC=$(which $PLUMED_CC) CXXFLAGS="$PLUMED_CXXFLAGS" LDFLAGS="-Wl,-rpath,$LD_LIBRARY_PATH" CPPFLAGS="$INCLUDE -I/usr/local/include -I/usr/local/include/almost" $ENALMOST
   - make -j 2
 # we install plumed so that it is in the path
   - sudo make install
diff --git a/regtest/basic/rt65-mpi/COLVAR.0.reference b/regtest/basic/rt65-mpi/COLVAR.0.reference
new file mode 100644
index 0000000000000000000000000000000000000000..5971bec8563f042a3e67ba59d132a1fd48260c57
--- /dev/null
+++ b/regtest/basic/rt65-mpi/COLVAR.0.reference
@@ -0,0 +1,13 @@
+#! FIELDS time dist ens.dist
+ 0.000000 0.8178 1.1298
+ 0.050000 1.8373 1.3275
+ 0.100000 1.3665 1.6019
+ 0.150000 1.1709 1.2687
+ 0.200000 1.0052 1.0881
+ 0.250000 1.4446 1.2249
+ 0.300000 0.9798 1.2122
+ 0.350000 1.3266 1.1532
+ 0.400000 1.2600 1.2933
+ 0.450000 0.5658 0.9129
+ 0.500000 0.7257 0.6458
+ 0.550000 1.4418 1.0838
diff --git a/regtest/basic/rt65-mpi/COLVAR.1.reference b/regtest/basic/rt65-mpi/COLVAR.1.reference
new file mode 100644
index 0000000000000000000000000000000000000000..21f33b894e66be1f12489bf96c7e60afd1bcb3f7
--- /dev/null
+++ b/regtest/basic/rt65-mpi/COLVAR.1.reference
@@ -0,0 +1,13 @@
+#! FIELDS time dist ens.dist
+ 0.000000 1.4418 1.1298
+ 0.050000 0.8178 1.3275
+ 0.100000 1.8373 1.6019
+ 0.150000 1.3665 1.2687
+ 0.200000 1.1709 1.0881
+ 0.250000 1.0052 1.2249
+ 0.300000 1.4446 1.2122
+ 0.350000 0.9798 1.1532
+ 0.400000 1.3266 1.2933
+ 0.450000 1.2600 0.9129
+ 0.500000 0.5658 0.6458
+ 0.550000 0.7257 1.0838
diff --git a/regtest/basic/rt65-mpi/Makefile b/regtest/basic/rt65-mpi/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/basic/rt65-mpi/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt65-mpi/ala12_trajectory.xyz.0 b/regtest/basic/rt65-mpi/ala12_trajectory.xyz.0
new file mode 100644
index 0000000000000000000000000000000000000000..ddf508adda823167b0ab6b2a0e0bdd87cdbf3fa4
--- /dev/null
+++ b/regtest/basic/rt65-mpi/ala12_trajectory.xyz.0
@@ -0,0 +1,1608 @@
+132
+ 100. 100. 100.
+HH31   -0.9105   -0.2402   2.1804
+CH3   -0.893   -0.3352   2.2308
+HH32   -0.9504   -0.3501   2.3223
+HH33   -0.9067   -0.4173   2.1604
+C   -0.745   -0.3303   2.2659
+O   -0.6909   -0.2213   2.2834
+N   -0.6812   -0.4475   2.2683
+H   -0.7324   -0.5304   2.2418
+CA   -0.5397   -0.4597   2.2969
+HA   -0.4882   -0.386   2.2353
+CB   -0.5075   -0.4366   2.4443
+HB1   -0.401   -0.4351   2.4674
+HB2   -0.5438   -0.5144   2.5114
+HB3   -0.5561   -0.3425   2.4701
+C   -0.4909   -0.5948   2.2466
+O   -0.4728   -0.6129   2.1264
+N   -0.4848   -0.6965   2.3328
+H   -0.5121   -0.679   2.4285
+CA   -0.4722   -0.8399   2.3159
+HA   -0.3768   -0.8522   2.2645
+CB   -0.4609   -0.909   2.4515
+HB1   -0.376   -0.8709   2.5082
+HB2   -0.451   -1.0142   2.4246
+HB3   -0.5489   -0.9125   2.5158
+C   -0.5753   -0.906   2.2256
+O   -0.5359   -0.9754   2.1321
+N   -0.7036   -0.8865   2.2568
+H   -0.704   -0.8063   2.3182
+CA   -0.8201   -0.9234   2.1789
+HA   -0.7869   -0.9845   2.0949
+CB   -0.9165   -0.9957   2.2726
+HB1   -0.8633   -1.0787   2.319
+HB2   -1.0099   -1.0329   2.2305
+HB3   -0.94   -0.9257   2.3527
+C   -0.8724   -0.7907   2.1258
+O   -0.8269   -0.6846   2.1676
+N   -0.9566   -0.7899   2.0221
+H   -0.963   -0.8819   1.981
+CA   -0.9923   -0.6793   1.9356
+HA   -1.0138   -0.5948   2.0009
+CB   -0.8791   -0.6404   1.8409
+HB1   -0.8531   -0.7143   1.7651
+HB2   -0.7859   -0.629   1.8963
+HB3   -0.8983   -0.5483   1.7859
+C   -1.1178   -0.7047   1.8532
+O   -1.1516   -0.8217   1.8366
+N   -1.1927   -0.6054   1.8049
+H   -1.1603   -0.5097   1.8052
+CA   -1.324   -0.6259   1.7469
+HA   -1.3121   -0.716   1.6866
+CB   -1.4367   -0.6396   1.8489
+HB1   -1.5329   -0.6504   1.799
+HB2   -1.4356   -0.5552   1.9178
+HB3   -1.4135   -0.7227   1.9155
+C   -1.3632   -0.5087   1.6582
+O   -1.3364   -0.3936   1.6918
+N   -1.4207   -0.5433   1.5428
+H   -1.4289   -0.644   1.5399
+CA   -1.4898   -0.458   1.4482
+HA   -1.5364   -0.3792   1.5074
+CB   -1.3891   -0.38   1.3642
+HB1   -1.4478   -0.3098   1.3049
+HB2   -1.3232   -0.4434   1.3048
+HB3   -1.3289   -0.3155   1.4282
+C   -1.5946   -0.517   1.3549
+O   -1.7154   -0.5054   1.3744
+N   -1.5477   -0.6023   1.2635
+H   -1.4472   -0.6108   1.2571
+CA   -1.6137   -0.7083   1.1902
+HA   -1.7209   -0.703   1.2095
+CB   -1.5913   -0.6901   1.0403
+HB1   -1.6476   -0.6072   0.9975
+HB2   -1.6105   -0.7811   0.9835
+HB3   -1.4837   -0.6728   1.042
+C   -1.5549   -0.8405   1.2374
+O   -1.4368   -0.8711   1.2226
+N   -1.6457   -0.9114   1.3049
+H   -1.7362   -0.8674   1.3143
+CA   -1.6134   -1.0157   1.4001
+HA   -1.7002   -1.0541   1.4537
+CB   -1.5583   -1.1305   1.316
+HB1   -1.4572   -1.0975   1.2918
+HB2   -1.6217   -1.1496   1.2294
+HB3   -1.5599   -1.2271   1.3664
+C   -1.5269   -0.9591   1.5119
+O   -1.5214   -0.8375   1.5293
+N   -1.4681   -1.0478   1.5924
+H   -1.4907   -1.1462   1.5897
+CA   -1.3672   -1.0148   1.691
+HA   -1.3288   -0.9136   1.678
+CB   -1.4348   -1.0169   1.8278
+HB1   -1.4897   -0.9229   1.8335
+HB2   -1.3581   -1.0251   1.9048
+HB3   -1.4889   -1.1094   1.8478
+C   -1.2514   -1.1131   1.681
+O   -1.267   -1.2212   1.6247
+N   -1.1304   -1.0734   1.7209
+H   -1.13   -0.9774   1.7523
+CA   -1.0028   -1.1384   1.6987
+HA   -1.0121   -1.2468   1.693
+CB   -0.9496   -1.1025   1.5603
+HB1   -0.8583   -1.1593   1.5421
+HB2   -0.938   -0.9942   1.5574
+HB3   -1.0131   -1.1309   1.4763
+C   -0.9012   -1.1121   1.8089
+O   -0.9298   -1.0314   1.8971
+N   -0.7836   -1.175   1.8022
+H   -0.7676   -1.243   1.7292
+CA   -0.6626   -1.1294   1.8676
+HA   -0.6953   -1.0965   1.9663
+CB   -0.5678   -1.2473   1.8875
+HB1   -0.5215   -1.271   1.7917
+HB2   -0.6285   -1.3303   1.9237
+HB3   -0.4881   -1.2167   1.9553
+C   -0.6012   -1.0138   1.7899
+O   -0.6378   -0.9893   1.6752
+N   -0.5091   -0.9417   1.8543
+H   -0.5077   -0.9637   1.9529
+CA   -0.4233   -0.8407   1.7956
+HA   -0.398   -0.8732   1.6947
+CB   -0.4967   -0.7073   1.7857
+HB1   -0.4295   -0.6295   1.7497
+HB2   -0.5447   -0.6756   1.8783
+HB3   -0.5784   -0.7235   1.7154
+C   -0.2955   -0.8248   1.8767
+O   -0.1984   -0.8964   1.8535
+N   -0.2923   -0.7389   1.9788
+H   -0.3729   -0.6821   2.0007
+CH3   -0.169   -0.7089   2.0487
+HH31   -0.1873   -0.6629   2.1459
+HH32   -0.1152   -0.6284   1.9986
+HH33   -0.1135   -0.802   2.0602
+132
+ 100. 100. 100.
+HH31   -0.0219   -1.191   1.5105
+CH3   -0.0864   -1.2406   1.5831
+HH32   -0.0847   -1.3469   1.5589
+HH33   -0.0406   -1.21   1.6772
+C   -0.2344   -1.2065   1.5741
+O   -0.2955   -1.2489   1.4762
+N   -0.2853   -1.1282   1.6694
+H   -0.2187   -1.0759   1.7245
+CA   -0.4235   -1.0892   1.6896
+HA   -0.4673   -1.0542   1.5962
+CB   -0.5079   -1.2066   1.7384
+HB1   -0.4738   -1.2388   1.8369
+HB2   -0.4883   -1.2957   1.6788
+HB3   -0.6136   -1.1803   1.7378
+C   -0.433   -0.9747   1.7893
+O   -0.3304   -0.9303   1.8405
+N   -0.5529   -0.9232   1.8176
+H   -0.6411   -0.9565   1.7815
+CA   -0.5793   -0.8156   1.9109
+HA   -0.5312   -0.8252   2.0082
+CB   -0.5207   -0.6916   1.8438
+HB1   -0.5529   -0.6865   1.7398
+HB2   -0.4118   -0.6902   1.8479
+HB3   -0.5481   -0.6027   1.9007
+C   -0.7286   -0.8068   1.9388
+O   -0.7905   -0.909   1.9103
+N   -0.7802   -0.7033   2.0056
+H   -0.7241   -0.6197   2.014
+CA   -0.9235   -0.6867   2.0193
+HA   -0.9689   -0.7394   1.9354
+CB   -0.9845   -0.7387   2.1491
+HB1   -0.9858   -0.8473   2.1587
+HB2   -1.0895   -0.7125   2.1618
+HB3   -0.9282   -0.6993   2.2338
+C   -0.96   -0.539   2.0148
+O   -0.8776   -0.4495   2.0322
+N   -1.0834   -0.5032   1.9784
+H   -1.1516   -0.5766   1.9655
+CA   -1.1361   -0.3683   1.9729
+HA   -1.0903   -0.3028   2.0469
+CB   -1.0931   -0.3114   1.838
+HB1   -0.9846   -0.3015   1.8342
+HB2   -1.1172   -0.2057   1.8269
+HB3   -1.1314   -0.3669   1.7523
+C   -1.2865   -0.3555   1.992
+O   -1.3626   -0.3572   1.8954
+N   -1.3298   -0.3484   2.1181
+H   -1.2545   -0.3521   2.1853
+CA   -1.4663   -0.3482   2.1668
+HA   -1.466   -0.3689   2.2738
+CB   -1.5284   -0.2094   2.1544
+HB1   -1.5105   -0.171   2.0539
+HB2   -1.487   -0.1423   2.2296
+HB3   -1.6336   -0.2122   2.1828
+C   -1.5362   -0.4668   2.102
+O   -1.5108   -0.585   2.1244
+N   -1.628   -0.4369   2.0098
+H   -1.6216   -0.3431   1.9729
+CA   -1.7198   -0.5246   1.9399
+HA   -1.7865   -0.5741   2.0105
+CB   -1.8031   -0.4365   1.8472
+HB1   -1.738   -0.3886   1.7741
+HB2   -1.8407   -0.3588   1.9137
+HB3   -1.8712   -0.5025   1.7934
+C   -1.6484   -0.6223   1.8476
+O   -1.6973   -0.7339   1.8316
+N   -1.5334   -0.5824   1.7928
+H   -1.5008   -0.4927   1.8256
+CA   -1.43   -0.6787   1.7604
+HA   -1.4709   -0.7646   1.7071
+CB   -1.3322   -0.6076   1.6673
+HB1   -1.2867   -0.6819   1.6018
+HB2   -1.2574   -0.5477   1.7194
+HB3   -1.3897   -0.5357   1.6089
+C   -1.3783   -0.744   1.8878
+O   -1.2754   -0.7043   1.9419
+N   -1.4516   -0.8392   1.946
+H   -1.5375   -0.8589   1.8967
+CA   -1.4193   -0.9027   2.0722
+HA   -1.4203   -0.8331   2.1561
+CB   -1.5313   -0.9937   2.1218
+HB1   -1.5108   -1.0104   2.2275
+HB2   -1.531   -1.0911   2.073
+HB3   -1.6301   -0.955   2.0969
+C   -1.283   -0.9703   2.0719
+O   -1.2277   -0.9848   2.1807
+N   -1.2428   -1.0209   1.9551
+H   -1.3033   -1.0053   1.8758
+CA   -1.1153   -1.079   1.918
+HA   -1.031   -1.0405   1.9754
+CB   -1.1265   -1.2294   1.9413
+HB1   -1.2104   -1.2731   1.8872
+HB2   -1.1258   -1.2557   2.0471
+HB3   -1.0427   -1.2859   1.9005
+C   -1.0996   -1.0657   1.7672
+O   -1.203   -1.0841   1.7033
+N   -0.9801   -1.044   1.7119
+H   -0.8965   -1.014   1.7599
+CA   -0.9585   -1.0268   1.5696
+HA   -1.0294   -1.0911   1.5176
+CB   -0.9854   -0.8843   1.5221
+HB1   -0.9327   -0.8123   1.5847
+HB2   -1.0876   -0.8467   1.5268
+HB3   -0.9545   -0.8782   1.4178
+C   -0.8182   -1.0788   1.5417
+O   -0.7196   -1.01   1.5668
+N   -0.8095   -1.1918   1.4711
+H   -0.8987   -1.2324   1.4469
+CA   -0.6941   -1.2497   1.4053
+HA   -0.6155   -1.2477   1.4807
+CB   -0.7292   -1.3942   1.3713
+HB1   -0.756   -1.4447   1.4641
+HB2   -0.6355   -1.4467   1.3525
+HB3   -0.8097   -1.4054   1.2986
+C   -0.6431   -1.158   1.295
+O   -0.717   -1.0939   1.2205
+N   -0.5104   -1.1443   1.2904
+H   -0.4543   -1.1902   1.3608
+CA   -0.445   -1.0527   1.1991
+HA   -0.5102   -1.0237   1.1167
+CB   -0.3881   -0.9292   1.2683
+HB1   -0.2911   -0.9489   1.3138
+HB2   -0.4622   -0.8818   1.3327
+HB3   -0.3719   -0.8605   1.1852
+C   -0.3321   -1.1209   1.1231
+O   -0.3217   -1.1107   1.0011
+N   -0.2494   -1.1958   1.1963
+H   -0.2773   -1.2133   1.2918
+CH3   -0.1332   -1.261   1.1392
+HH31   -0.1207   -1.2177   1.0399
+HH32   -0.1485   -1.3687   1.1463
+HH33   -0.0426   -1.2334   1.193
+132
+ 100. 100. 100.
+HH31   -1.6971   -0.7275   1.7143
+CH3   -1.7139   -0.8178   1.773
+HH32   -1.8053   -0.7888   1.8246
+HH33   -1.7367   -0.9079   1.716
+C   -1.589   -0.8338   1.8585
+O   -1.5456   -0.7458   1.9326
+N   -1.5306   -0.9516   1.8355
+H   -1.5613   -1.0011   1.753
+CA   -1.4323   -1.0036   1.9285
+HA   -1.4523   -0.9535   2.0232
+CB   -1.4528   -1.1536   1.9475
+HB1   -1.4072   -1.1914   2.0389
+HB2   -1.4099   -1.2008   1.8591
+HB3   -1.5546   -1.1883   1.9654
+C   -1.2943   -0.9511   1.8914
+O   -1.2802   -0.8546   1.8167
+N   -1.1921   -1.0212   1.9408
+H   -1.2008   -1.1194   1.9629
+CA   -1.0574   -0.9712   1.9595
+HA   -1.0534   -0.8904   2.0326
+CB   -0.9822   -1.0882   2.0223
+HB1   -0.974   -1.1813   1.9661
+HB2   -1.0313   -1.118   2.1149
+HB3   -0.8794   -1.0557   2.0384
+C   -0.9952   -0.9177   1.8312
+O   -0.9829   -0.9897   1.7324
+N   -0.9499   -0.7931   1.8473
+H   -0.9674   -0.7459   1.9349
+CA   -0.8857   -0.7188   1.7408
+HA   -0.8523   -0.7853   1.6611
+CB   -0.9939   -0.6324   1.6765
+HB1   -1.0113   -0.5442   1.7382
+HB2   -1.0787   -0.6965   1.6526
+HB3   -0.9628   -0.587   1.5824
+C   -0.7593   -0.6468   1.7854
+O   -0.766   -0.5429   1.8507
+N   -0.6453   -0.7113   1.7596
+H   -0.6646   -0.7944   1.7056
+CA   -0.5119   -0.6927   1.8131
+HA   -0.467   -0.7915   1.8035
+CB   -0.4362   -0.5878   1.732
+HB1   -0.4685   -0.4842   1.7425
+HB2   -0.4359   -0.6227   1.6288
+HB3   -0.3324   -0.5792   1.764
+C   -0.5027   -0.6592   1.9613
+O   -0.4531   -0.7414   2.038
+N   -0.5453   -0.5399   2.0034
+H   -0.5855   -0.4822   1.9309
+CA   -0.5281   -0.4855   2.1366
+HA   -0.5115   -0.5686   2.2052
+CB   -0.4163   -0.3818   2.1419
+HB1   -0.3279   -0.4238   2.094
+HB2   -0.4036   -0.3417   2.2424
+HB3   -0.448   -0.2974   2.0807
+C   -0.6608   -0.426   2.1816
+O   -0.6714   -0.3774   2.294
+N   -0.7685   -0.431   2.1028
+H   -0.754   -0.4842   2.0182
+CA   -0.9045   -0.4025   2.1438
+HA   -0.9042   -0.4044   2.2528
+CB   -0.9437   -0.2635   2.0944
+HB1   -0.8696   -0.1891   2.1236
+HB2   -1.0388   -0.2469   2.145
+HB3   -0.9441   -0.2668   1.9854
+C   -0.9958   -0.5126   2.0917
+O   -0.9507   -0.6247   2.0694
+N   -1.1251   -0.4901   2.0672
+H   -1.1656   -0.3977   2.0709
+CA   -1.2236   -0.5864   2.0224
+HA   -1.1619   -0.6659   1.9804
+CB   -1.2928   -0.6434   2.146
+HB1   -1.3652   -0.7189   2.1153
+HB2   -1.3485   -0.5717   2.2062
+HB3   -1.2123   -0.688   2.2044
+C   -1.3059   -0.5203   1.9128
+O   -1.3462   -0.4054   1.9289
+N   -1.3096   -0.5785   1.7927
+H   -1.3009   -0.6786   1.8032
+CA   -1.3674   -0.5239   1.6715
+HA   -1.4483   -0.4578   1.7027
+CB   -1.2678   -0.4304   1.6035
+HB1   -1.3028   -0.3692   1.5204
+HB2   -1.186   -0.4936   1.5687
+HB3   -1.2284   -0.3595   1.6763
+C   -1.4309   -0.6228   1.5748
+O   -1.5325   -0.5903   1.5137
+N   -1.3812   -0.7462   1.5646
+H   -1.3082   -0.771   1.6299
+CA   -1.4167   -0.8492   1.469
+HA   -1.5173   -0.8236   1.4357
+CB   -1.3122   -0.8398   1.3582
+HB1   -1.2105   -0.8307   1.3963
+HB2   -1.3282   -0.7448   1.3072
+HB3   -1.312   -0.928   1.2941
+C   -1.4251   -0.9857   1.5359
+O   -1.5352   -1.0286   1.5694
+N   -1.3168   -1.0637   1.5358
+H   -1.2321   -1.0164   1.5076
+CA   -1.3208   -1.2027   1.5765
+HA   -1.3976   -1.217   1.6525
+CB   -1.3443   -1.2888   1.4527
+HB1   -1.2606   -1.2752   1.3842
+HB2   -1.4395   -1.2688   1.4035
+HB3   -1.3432   -1.3963   1.4705
+C   -1.1884   -1.2384   1.6427
+O   -1.182   -1.2473   1.7651
+N   -1.0852   -1.2852   1.5721
+H   -1.102   -1.284   1.4725
+CA   -0.9626   -1.3498   1.6142
+HA   -0.9421   -1.3069   1.7123
+CB   -0.979   -1.5004   1.6326
+HB1   -1.0787   -1.5056   1.6763
+HB2   -0.9037   -1.5315   1.7049
+HB3   -0.969   -1.5528   1.5375
+C   -0.8413   -1.3123   1.5302
+O   -0.7807   -1.3908   1.4576
+N   -0.8114   -1.1825   1.5382
+H   -0.8614   -1.1161   1.5955
+CA   -0.6892   -1.1363   1.4755
+HA   -0.6331   -1.2176   1.4293
+CB   -0.7043   -1.0337   1.3636
+HB1   -0.6105   -1.006   1.3155
+HB2   -0.7571   -0.9465   1.4022
+HB3   -0.7592   -1.0899   1.288
+C   -0.6075   -1.0703   1.5857
+O   -0.6343   -0.9589   1.6301
+N   -0.5012   -1.1368   1.6316
+H   -0.4798   -1.229   1.5963
+CH3   -0.4047   -1.081   1.7241
+HH31   -0.3304   -1.1587   1.7419
+HH32   -0.4445   -1.0557   1.8224
+HH33   -0.3512   -0.9954   1.6829
+132
+ 100. 100. 100.
+HH31   -0.5592   -1.1429   2.5904
+CH3   -0.5419   -1.2326   2.531
+HH32   -0.4388   -1.2674   2.5251
+HH33   -0.5949   -1.3115   2.5844
+C   -0.6114   -1.2009   2.3994
+O   -0.5935   -1.2715   2.3004
+N   -0.682   -1.0876   2.3966
+H   -0.6628   -1.047   2.4871
+CA   -0.7687   -1.0263   2.2979
+HA   -0.7506   -1.0538   2.194
+CB   -0.9142   -1.0534   2.3352
+HB1   -0.9275   -1.0746   2.4413
+HB2   -0.956   -1.1352   2.2765
+HB3   -0.9767   -0.9651   2.3219
+C   -0.7532   -0.8757   2.3136
+O   -0.6846   -0.8291   2.4043
+N   -0.8119   -0.7992   2.2213
+H   -0.8752   -0.8525   2.1634
+CA   -0.8132   -0.6547   2.2318
+HA   -0.8265   -0.6267   2.3363
+CB   -0.6851   -0.5914   2.1781
+HB1   -0.6785   -0.5827   2.0697
+HB2   -0.5965   -0.6394   2.2197
+HB3   -0.6798   -0.4912   2.2206
+C   -0.9341   -0.5931   2.1627
+O   -0.9931   -0.6583   2.0768
+N   -0.9657   -0.4689   2.1999
+H   -0.8979   -0.4235   2.2593
+CA   -1.0732   -0.389   2.1444
+HA   -1.1691   -0.4227   2.1836
+CB   -1.0529   -0.2462   2.1942
+HB1   -1.1405   -0.1813   2.1947
+HB2   -0.9764   -0.2078   2.1268
+HB3   -1.0146   -0.2502   2.2962
+C   -1.0823   -0.3966   1.9926
+O   -1.1702   -0.4584   1.9329
+N   -0.9808   -0.342   1.9253
+H   -0.9156   -0.2908   1.983
+CA   -0.959   -0.3466   1.7821
+HA   -1.0356   -0.2812   1.7403
+CB   -0.8216   -0.2912   1.7454
+HB1   -0.809   -0.2708   1.6391
+HB2   -0.744   -0.3625   1.7732
+HB3   -0.8159   -0.1908   1.7875
+C   -0.9673   -0.4845   1.7182
+O   -1.0395   -0.5048   1.6208
+N   -0.8938   -0.5806   1.7746
+H   -0.8289   -0.572   1.8516
+CA   -0.8919   -0.7076   1.7048
+HA   -0.8734   -0.6998   1.5977
+CB   -0.7819   -0.8002   1.7558
+HB1   -0.6806   -0.7632   1.7402
+HB2   -0.7906   -0.9018   1.7173
+HB3   -0.7975   -0.801   1.8637
+C   -1.0239   -0.7834   1.7067
+O   -1.0485   -0.8647   1.6179
+N   -1.1043   -0.766   1.8119
+H   -1.0814   -0.6931   1.878
+CA   -1.239   -0.8175   1.8257
+HA   -1.2443   -0.9218   1.7945
+CB   -1.2723   -0.8194   1.9746
+HB1   -1.3018   -0.7234   2.0169
+HB2   -1.1817   -0.8431   2.0304
+HB3   -1.3585   -0.885   1.9866
+C   -1.3337   -0.741   1.7344
+O   -1.4179   -0.8028   1.6696
+N   -1.3093   -0.6102   1.7228
+H   -1.2381   -0.5659   1.7791
+CA   -1.368   -0.5341   1.6143
+HA   -1.4758   -0.5464   1.6253
+CB   -1.3297   -0.3877   1.6337
+HB1   -1.3757   -0.3318   1.5522
+HB2   -1.2237   -0.3636   1.6261
+HB3   -1.3728   -0.3512   1.7269
+C   -1.3461   -0.5952   1.4767
+O   -1.4427   -0.6224   1.4058
+N   -1.2237   -0.6299   1.436
+H   -1.1504   -0.5995   1.4984
+CA   -1.1788   -0.6889   1.3115
+HA   -1.2413   -0.6585   1.2274
+CB   -1.0424   -0.6259   1.2846
+HB1   -1.0129   -0.6367   1.1803
+HB2   -0.966   -0.6717   1.3475
+HB3   -1.0265   -0.5186   1.295
+C   -1.1775   -0.8411   1.3112
+O   -1.0996   -0.9066   1.2424
+N   -1.2754   -0.8974   1.3824
+H   -1.3323   -0.8375   1.4406
+CA   -1.3116   -1.0374   1.3913
+HA   -1.3866   -1.0325   1.4703
+CB   -1.3849   -1.0819   1.265
+HB1   -1.4758   -1.1402   1.2797
+HB2   -1.3222   -1.1402   1.1976
+HB3   -1.4209   -0.9967   1.2073
+C   -1.2114   -1.1341   1.4527
+O   -1.2495   -1.2007   1.5486
+N   -1.0829   -1.1379   1.4165
+H   -1.0749   -1.0628   1.3495
+CA   -0.9628   -1.2022   1.4659
+HA   -0.9482   -1.2941   1.4092
+CB   -0.8466   -1.114   1.421
+HB1   -0.845   -1.0224   1.48
+HB2   -0.853   -1.0861   1.3158
+HB3   -0.7469   -1.1521   1.4435
+C   -0.9686   -1.2251   1.6163
+O   -0.9338   -1.3299   1.6703
+N   -1.0142   -1.1274   1.695
+H   -1.0349   -1.0453   1.6399
+CA   -1.0366   -1.1216   1.838
+HA   -1.0781   -1.0228   1.8579
+CB   -1.1332   -1.2282   1.889
+HB1   -1.0756   -1.3152   1.9207
+HB2   -1.1998   -1.2512   1.8058
+HB3   -1.1976   -1.1973   1.9713
+C   -0.9086   -1.1185   1.9203
+O   -0.8966   -1.0336   2.0084
+N   -0.8131   -1.2072   1.8915
+H   -0.8236   -1.2535   1.8024
+CA   -0.6929   -1.2243   1.9706
+HA   -0.7125   -1.2471   2.0754
+CB   -0.6397   -1.3622   1.9327
+HB1   -0.5608   -1.3941   2.0009
+HB2   -0.5986   -1.3442   1.8334
+HB3   -0.7104   -1.4451   1.9307
+C   -0.5917   -1.1111   1.9593
+O   -0.5776   -1.0592   1.8488
+N   -0.5241   -1.0743   2.0684
+H   -0.509   -1.1369   2.1462
+CH3   -0.4385   -0.9574   2.0732
+HH31   -0.3708   -0.9639   1.988
+HH32   -0.3793   -0.945   2.1639
+HH33   -0.505   -0.8715   2.0646
+132
+ 100. 100. 100.
+HH31   -0.6449   -0.3264   2.5959
+CH3   -0.6716   -0.2939   2.4953
+HH32   -0.7456   -0.2145   2.506
+HH33   -0.5791   -0.2696   2.4431
+C   -0.7392   -0.4071   2.4194
+O   -0.7815   -0.3904   2.3052
+N   -0.7538   -0.5208   2.4879
+H   -0.6972   -0.516   2.5714
+CA   -0.8043   -0.6521   2.4533
+HA   -0.7293   -0.6956   2.3872
+CB   -0.8009   -0.7386   2.579
+HB1   -0.8432   -0.6853   2.6642
+HB2   -0.6993   -0.7635   2.6094
+HB3   -0.8445   -0.8383   2.5723
+C   -0.9369   -0.6421   2.3793
+O   -0.9428   -0.6916   2.267
+N   -1.0341   -0.5614   2.4226
+H   -1.0261   -0.5349   2.5197
+CA   -1.1588   -0.5343   2.354
+HA   -1.2165   -0.6268   2.3511
+CB   -1.2367   -0.4288   2.432
+HB1   -1.2557   -0.4767   2.528
+HB2   -1.3297   -0.3966   2.3851
+HB3   -1.1755   -0.3408   2.4516
+C   -1.1348   -0.4939   2.2093
+O   -1.2063   -0.5506   2.127
+N   -1.0488   -0.3992   2.1709
+H   -0.9828   -0.3616   2.2374
+CA   -1.0442   -0.3481   2.0353
+HA   -1.1468   -0.3408   1.9994
+CB   -0.9858   -0.2071   2.0364
+HB1   -0.9909   -0.1755   1.9322
+HB2   -0.8784   -0.1975   2.0527
+HB3   -1.0486   -0.1498   2.1047
+C   -0.9694   -0.4411   1.9409
+O   -1.0018   -0.4625   1.8243
+N   -0.8691   -0.5058   2.0006
+H   -0.8683   -0.4884   2.1001
+CA   -0.8028   -0.6254   1.9527
+HA   -0.7498   -0.5842   1.8669
+CB   -0.7011   -0.6673   2.0586
+HB1   -0.7281   -0.6427   2.1614
+HB2   -0.6058   -0.6154   2.0485
+HB3   -0.6785   -0.7738   2.0539
+C   -0.8888   -0.7389   1.899
+O   -0.892   -0.7601   1.778
+N   -0.973   -0.7975   1.9844
+H   -0.9579   -0.7661   2.0792
+CA   -1.0856   -0.8854   1.9602
+HA   -1.044   -0.9809   1.928
+CB   -1.1663   -0.9057   2.0881
+HB1   -1.1033   -0.9396   2.1704
+HB2   -1.2355   -0.9873   2.0673
+HB3   -1.2125   -0.8096   2.1108
+C   -1.1726   -0.8299   1.8482
+O   -1.206   -0.9034   1.7556
+N   -1.2142   -0.7032   1.8543
+H   -1.1937   -0.651   1.9382
+CA   -1.3115   -0.6502   1.7608
+HA   -1.3962   -0.7171   1.7457
+CB   -1.3599   -0.5199   1.8237
+HB1   -1.2787   -0.4472   1.8244
+HB2   -1.4003   -0.531   1.9243
+HB3   -1.4395   -0.4837   1.7585
+C   -1.2606   -0.6192   1.6207
+O   -1.3442   -0.585   1.5374
+N   -1.1318   -0.6444   1.5966
+H   -1.0849   -0.6589   1.6849
+CA   -1.0569   -0.6152   1.4761
+HA   -1.1301   -0.5804   1.4031
+CB   -0.9693   -0.4929   1.5019
+HB1   -0.8944   -0.5191   1.5767
+HB2   -1.0314   -0.4078   1.5299
+HB3   -0.9208   -0.475   1.406
+C   -0.9702   -0.7265   1.4188
+O   -0.9858   -0.7538   1.3
+N   -0.8761   -0.7812   1.496
+H   -0.865   -0.761   1.5943
+CA   -0.7712   -0.8566   1.4302
+HA   -0.8124   -0.9088   1.3438
+CB   -0.672   -0.7455   1.397
+HB1   -0.5754   -0.7805   1.3609
+HB2   -0.6499   -0.6773   1.4792
+HB3   -0.7105   -0.6865   1.3138
+C   -0.7057   -0.9621   1.5181
+O   -0.619   -1.0338   1.4684
+N   -0.7459   -0.9768   1.6445
+H   -0.8223   -0.9193   1.6772
+CA   -0.6955   -1.0817   1.7307
+HA   -0.5932   -1.1058   1.7017
+CB   -0.6949   -1.0396   1.8774
+HB1   -0.6363   -0.9506   1.9004
+HB2   -0.665   -1.1201   1.9446
+HB3   -0.7954   -1.0048   1.9012
+C   -0.7764   -1.209   1.7099
+O   -0.8675   -1.235   1.7881
+N   -0.7564   -1.27   1.5928
+H   -0.6807   -1.2315   1.5382
+CA   -0.8375   -1.3795   1.5435
+HA   -0.7954   -1.4232   1.453
+CB   -0.8438   -1.5017   1.6347
+HB1   -0.7427   -1.5381   1.6532
+HB2   -0.8946   -1.5871   1.59
+HB3   -0.8965   -1.4746   1.7262
+C   -0.9764   -1.338   1.497
+O   -1.0099   -1.3417   1.3788
+N   -1.061   -1.2936   1.5903
+H   -1.0159   -1.2567   1.6728
+CA   -1.1962   -1.2429   1.5782
+HA   -1.2476   -1.322   1.5237
+CB   -1.2634   -1.2285   1.7145
+HB1   -1.2579   -1.3268   1.7613
+HB2   -1.3652   -1.1933   1.6979
+HB3   -1.2147   -1.1504   1.7728
+C   -1.2047   -1.1164   1.494
+O   -1.1053   -1.0448   1.4844
+N   -1.3263   -1.081   1.4517
+H   -1.4055   -1.1352   1.4829
+CA   -1.3593   -0.9461   1.4103
+HA   -1.3   -0.8745   1.4673
+CB   -1.327   -0.9376   1.2614
+HB1   -1.3358   -0.8334   1.2307
+HB2   -1.4081   -0.9757   1.1993
+HB3   -1.2345   -0.9854   1.2291
+C   -1.5074   -0.9215   1.4356
+O   -1.5891   -1.0099   1.4108
+N   -1.5497   -0.8035   1.4817
+H   -1.4829   -0.7281   1.4887
+CH3   -1.6869   -0.7742   1.5179
+HH31   -1.7408   -0.8493   1.5756
+HH32   -1.7479   -0.7858   1.4283
+HH33   -1.6944   -0.6715   1.5538
+132
+ 100. 100. 100.
+HH31   -0.2653   -0.9421   2.3086
+CH3   -0.1905   -0.877   2.2632
+HH32   -0.0909   -0.8975   2.3026
+HH33   -0.1962   -0.8956   2.156
+C   -0.22   -0.7287   2.2802
+O   -0.3078   -0.6879   2.356
+N   -0.1473   -0.6465   2.2042
+H   -0.0709   -0.691   2.1554
+CA   -0.1568   -0.5047   2.1762
+HA   -0.1292   -0.4451   2.2633
+CB   -0.0447   -0.4714   2.0782
+HB1   -0.0278   -0.3637   2.0798
+HB2   -0.068   -0.4942   1.9743
+HB3   0.0542   -0.5072   2.1069
+C   -0.2963   -0.4584   2.1366
+O   -0.3495   -0.3612   2.1898
+N   -0.3622   -0.5341   2.0486
+H   -0.3242   -0.6247   2.0251
+CA   -0.493   -0.5026   1.9948
+HA   -0.5461   -0.4258   2.051
+CB   -0.4663   -0.4449   1.8561
+HB1   -0.4271   -0.3434   1.8616
+HB2   -0.5557   -0.4547   1.7944
+HB3   -0.3872   -0.4956   1.8009
+C   -0.5745   -0.6312   1.9951
+O   -0.5242   -0.7404   1.9695
+N   -0.7051   -0.616   2.018
+H   -0.7501   -0.5259   2.0093
+CA   -0.8036   -0.7221   2.0112
+HA   -0.7789   -0.7865   1.9268
+CB   -0.7935   -0.8145   2.1321
+HB1   -0.8687   -0.8928   2.1215
+HB2   -0.8286   -0.7626   2.2213
+HB3   -0.6912   -0.8516   2.1376
+C   -0.9454   -0.671   1.9903
+O   -0.978   -0.5607   2.0338
+N   -1.0361   -0.7539   1.9381
+H   -1.0063   -0.8427   1.9004
+CA   -1.1775   -0.7237   1.9279
+HA   -1.2113   -0.6778   2.0208
+CB   -1.2196   -0.6178   1.8263
+HB1   -1.1828   -0.5176   1.8485
+HB2   -1.3266   -0.5982   1.8196
+HB3   -1.1777   -0.6514   1.7315
+C   -1.26   -0.8478   1.8971
+O   -1.2037   -0.9351   1.8315
+N   -1.3797   -0.8607   1.9548
+H   -1.4218   -0.7775   1.9937
+CA   -1.4729   -0.9681   1.9272
+HA   -1.4508   -1.0055   1.8272
+CB   -1.4509   -1.0869   2.0205
+HB1   -1.4671   -1.0678   2.1266
+HB2   -1.3486   -1.1193   2.0011
+HB3   -1.5167   -1.1708   1.9978
+C   -1.6154   -0.9147   1.9286
+O   -1.6481   -0.8165   1.995
+N   -1.6977   -0.9804   1.8467
+H   -1.6504   -1.0476   1.7879
+CA   -1.8218   -0.9465   1.7799
+HA   -1.8408   -1.0393   1.726
+CB   -1.936   -0.9421   1.881
+HB1   -1.9165   -1.0118   1.9625
+HB2   -2.0277   -0.9721   1.8302
+HB3   -1.9479   -0.8426   1.9238
+C   -1.8126   -0.8356   1.676
+O   -1.8694   -0.8509   1.5681
+N   -1.7461   -0.7243   1.7078
+H   -1.7179   -0.717   1.8045
+CA   -1.713   -0.6176   1.6155
+HA   -1.7987   -0.5979   1.551
+CB   -1.6872   -0.4861   1.6883
+HB1   -1.7691   -0.4558   1.7536
+HB2   -1.6658   -0.4073   1.6161
+HB3   -1.6046   -0.5036   1.7573
+C   -1.5984   -0.6671   1.5283
+O   -1.4831   -0.6361   1.5572
+N   -1.6294   -0.7577   1.4353
+H   -1.728   -0.7794   1.4353
+CA   -1.5433   -0.86   1.3794
+HA   -1.603   -0.9342   1.3263
+CB   -1.4514   -0.8034   1.2715
+HB1   -1.3634   -0.7576   1.3166
+HB2   -1.5029   -0.7385   1.2007
+HB3   -1.4088   -0.8858   1.2143
+C   -1.4821   -0.951   1.485
+O   -1.537   -0.965   1.5941
+N   -1.3667   -1.0123   1.4578
+H   -1.3291   -1.0085   1.3641
+CA   -1.2943   -1.1044   1.5431
+HA   -1.3009   -1.0959   1.6516
+CB   -1.3581   -1.239   1.5098
+HB1   -1.3494   -1.2527   1.402
+HB2   -1.465   -1.241   1.5312
+HB3   -1.3126   -1.3233   1.5616
+C   -1.1468   -1.0948   1.507
+O   -1.1064   -1.138   1.3993
+N   -1.0673   -1.0367   1.5972
+H   -1.1079   -1.0215   1.6884
+CA   -0.9298   -0.9997   1.5704
+HA   -0.8947   -1.0647   1.4902
+CB   -0.9315   -0.8584   1.5126
+HB1   -0.8286   -0.8252   1.4989
+HB2   -0.9746   -0.7933   1.5886
+HB3   -0.9937   -0.8474   1.4238
+C   -0.8419   -1.0082   1.6943
+O   -0.891   -0.9925   1.8059
+N   -0.7108   -1.0303   1.6814
+H   -0.6714   -1.0518   1.5909
+CA   -0.6163   -1.022   1.7909
+HA   -0.6483   -0.9358   1.8495
+CB   -0.6119   -1.1464   1.8791
+HB1   -0.6914   -1.1508   1.9536
+HB2   -0.5304   -1.1387   1.951
+HB3   -0.617   -1.237   1.8187
+C   -0.4713   -1.0088   1.7467
+O   -0.4382   -1.0734   1.6475
+N   -0.3904   -0.9239   1.8105
+H   -0.4214   -0.8583   1.8808
+CA   -0.2622   -0.8872   1.7539
+HA   -0.2148   -0.9759   1.7117
+CB   -0.2879   -0.7752   1.6535
+HB1   -0.2987   -0.6737   1.6917
+HB2   -0.3746   -0.8021   1.5931
+HB3   -0.2039   -0.7718   1.5841
+C   -0.1695   -0.8363   1.8634
+O   -0.204   -0.76   1.9533
+N   -0.0419   -0.8706   1.8442
+H   -0.0262   -0.9322   1.7658
+CH3   0.0703   -0.8364   1.9293
+HH31   0.1379   -0.7762   1.8685
+HH32   0.1139   -0.9169   1.9884
+HH33   0.0418   -0.7708   2.0115
+132
+ 100. 100. 100.
+HH31   -1.2239   -0.7009   1.5699
+CH3   -1.2108   -0.7999   1.5262
+HH32   -1.288   -0.872   1.5531
+HH33   -1.2102   -0.7856   1.4182
+C   -1.0763   -0.8566   1.5693
+O   -1.0359   -0.96   1.5166
+N   -0.9963   -0.794   1.656
+H   -1.0477   -0.715   1.6923
+CA   -0.8549   -0.8137   1.6806
+HA   -0.8296   -0.9001   1.6192
+CB   -0.7726   -0.6947   1.6322
+HB1   -0.8008   -0.6115   1.6968
+HB2   -0.803   -0.6695   1.5307
+HB3   -0.6666   -0.7198   1.6292
+C   -0.839   -0.8503   1.8275
+O   -0.7608   -0.7888   1.8996
+N   -0.9084   -0.9556   1.8714
+H   -0.9842   -0.9968   1.8188
+CA   -0.9159   -0.9945   2.0107
+HA   -0.9925   -1.0719   2.0167
+CB   -0.7822   -1.0576   2.0485
+HB1   -0.7469   -1.14   1.9864
+HB2   -0.799   -1.1018   2.1467
+HB3   -0.7002   -0.9859   2.0461
+C   -0.9705   -0.8934   2.1106
+O   -1.074   -0.915   2.1732
+N   -0.8791   -0.8014   2.1423
+H   -0.8074   -0.7994   2.0711
+CA   -0.8974   -0.6885   2.2313
+HA   -0.9957   -0.6853   2.2781
+CB   -0.8008   -0.7119   2.3471
+HB1   -0.7865   -0.6217   2.4066
+HB2   -0.702   -0.744   2.3141
+HB3   -0.8434   -0.7839   2.417
+C   -0.8732   -0.553   2.1662
+O   -0.9262   -0.4517   2.2111
+N   -0.7962   -0.546   2.0573
+H   -0.7921   -0.6314   2.0037
+CA   -0.7219   -0.4283   2.0171
+HA   -0.6582   -0.3971   2.0998
+CB   -0.6171   -0.4829   1.9205
+HB1   -0.5449   -0.5382   1.9807
+HB2   -0.5633   -0.3969   1.8805
+HB3   -0.6484   -0.5463   1.8376
+C   -0.814   -0.3233   1.9566
+O   -0.8294   -0.3157   1.8349
+N   -0.8858   -0.2427   2.0352
+H   -0.8797   -0.2552   2.1353
+CA   -0.9908   -0.1495   1.9994
+HA   -1.021   -0.0972   2.0901
+CB   -0.9492   -0.0438   1.8976
+HB1   -0.9209   -0.097   1.8067
+HB2   -0.8638   0.0079   1.9415
+HB3   -1.0367   0.0181   1.8778
+C   -1.1148   -0.2228   1.9502
+O   -1.2267   -0.1861   1.9855
+N   -1.0998   -0.3333   1.8768
+H   -1.0062   -0.3519   1.8438
+CA   -1.2061   -0.4138   1.8201
+HA   -1.304   -0.366   1.824
+CB   -1.1611   -0.4269   1.6749
+HB1   -1.082   -0.4983   1.6517
+HB2   -1.1304   -0.3341   1.6267
+HB3   -1.2406   -0.4605   1.6083
+C   -1.2125   -0.5487   1.8903
+O   -1.135   -0.6355   1.8508
+N   -1.2974   -0.5681   1.9915
+H   -1.3575   -0.4893   2.0108
+CA   -1.2946   -0.6711   2.0933
+HA   -1.1968   -0.7191   2.0958
+CB   -1.3129   -0.6032   2.2288
+HB1   -1.4174   -0.5722   2.2283
+HB2   -1.2465   -0.5168   2.2296
+HB3   -1.2824   -0.674   2.3059
+C   -1.3939   -0.7794   2.0537
+O   -1.5057   -0.7839   2.1046
+N   -1.3487   -0.8608   1.958
+H   -1.2591   -0.8373   1.9176
+CA   -1.399   -0.9903   1.9169
+HA   -1.414   -1.0504   2.0066
+CB   -1.5363   -0.9721   1.8528
+HB1   -1.6074   -0.9372   1.9277
+HB2   -1.5738   -1.0707   1.8256
+HB3   -1.536   -0.9078   1.7648
+C   -1.2897   -1.0583   1.8356
+O   -1.1732   -1.0194   1.8313
+N   -1.3337   -1.1636   1.7663
+H   -1.4302   -1.1871   1.7481
+CA   -1.243   -1.2461   1.689
+HA   -1.1411   -1.2078   1.6951
+CB   -1.2404   -1.3839   1.7545
+HB1   -1.1857   -1.3962   1.848
+HB2   -1.1909   -1.4523   1.6855
+HB3   -1.3392   -1.4273   1.7699
+C   -1.2857   -1.2474   1.5429
+O   -1.3941   -1.2972   1.5136
+N   -1.1947   -1.1995   1.4578
+H   -1.1201   -1.1429   1.4957
+CA   -1.1939   -1.2281   1.3158
+HA   -1.2232   -1.3326   1.3056
+CB   -1.2899   -1.1352   1.2419
+HB1   -1.3924   -1.1663   1.2625
+HB2   -1.2639   -1.1322   1.1361
+HB3   -1.2805   -1.0318   1.275
+C   -1.0494   -1.2147   1.27
+O   -0.9972   -1.3178   1.2283
+N   -0.9942   -1.0932   1.2667
+H   -1.0512   -1.0256   1.3156
+CA   -0.8559   -1.0635   1.2354
+HA   -0.833   -1.082   1.1304
+CB   -0.825   -0.9147   1.2495
+HB1   -0.8176   -0.8861   1.3544
+HB2   -0.8947   -0.846   1.2013
+HB3   -0.732   -0.8794   1.205
+C   -0.7565   -1.1355   1.3254
+O   -0.6523   -1.18   1.2777
+N   -0.791   -1.1463   1.4539
+H   -0.8788   -1.1063   1.4837
+CA   -0.7053   -1.188   1.5631
+HA   -0.7558   -1.1549   1.6538
+CB   -0.7088   -1.3405   1.5673
+HB1   -0.6895   -1.3826   1.4687
+HB2   -0.8005   -1.3758   1.6146
+HB3   -0.6285   -1.3698   1.635
+C   -0.5715   -1.1164   1.5513
+O   -0.5633   -0.9941   1.5606
+N   -0.4633   -1.1938   1.5401
+H   -0.4859   -1.2913   1.5264
+CH3   -0.3305   -1.1365   1.5307
+HH31   -0.2957   -1.1212   1.4286
+HH32   -0.2625   -1.215   1.5637
+HH33   -0.3265   -1.0511   1.5983
+132
+ 100. 100. 100.
+HH31   -0.3261   -0.9209   2.604
+CH3   -0.4035   -0.8476   2.5812
+HH32   -0.4821   -0.8483   2.6568
+HH33   -0.3666   -0.745   2.5788
+C   -0.4703   -0.8799   2.4483
+O   -0.4088   -0.9335   2.3565
+N   -0.603   -0.8656   2.4428
+H   -0.638   -0.8295   2.5304
+CA   -0.6786   -0.8683   2.3193
+HA   -0.6515   -0.9513   2.2541
+CB   -0.8269   -0.8911   2.3474
+HB1   -0.8814   -0.8421   2.2667
+HB2   -0.8619   -0.8535   2.4435
+HB3   -0.8508   -0.9971   2.3395
+C   -0.6534   -0.7362   2.248
+O   -0.6682   -0.6293   2.3068
+N   -0.6399   -0.7401   2.1153
+H   -0.6256   -0.8329   2.0779
+CA   -0.6371   -0.6295   2.0217
+HA   -0.5745   -0.5545   2.0701
+CB   -0.5637   -0.672   1.8949
+HB1   -0.5957   -0.77   1.8594
+HB2   -0.4581   -0.6697   1.9217
+HB3   -0.5723   -0.6006   1.813
+C   -0.7689   -0.559   1.9929
+O   -0.8252   -0.563   1.8838
+N   -0.8238   -0.4981   2.0983
+H   -0.7853   -0.5286   2.1865
+CA   -0.9306   -0.4002   2.0943
+HA   -0.9666   -0.4077   2.1969
+CB   -0.8667   -0.2626   2.0778
+HB1   -0.8175   -0.2653   1.9806
+HB2   -0.7899   -0.2485   2.1538
+HB3   -0.9351   -0.179   2.0924
+C   -1.0507   -0.4402   2.0099
+O   -1.1158   -0.5432   2.0262
+N   -1.0849   -0.3506   1.917
+H   -1.047   -0.2574   1.9258
+CA   -1.2002   -0.3669   1.8308
+HA   -1.292   -0.3721   1.8894
+CB   -1.2065   -0.2349   1.7546
+HB1   -1.2202   -0.1627   1.8351
+HB2   -1.2916   -0.2377   1.6866
+HB3   -1.1148   -0.2141   1.6995
+C   -1.1903   -0.4875   1.7385
+O   -1.2856   -0.5623   1.7178
+N   -1.0754   -0.4966   1.671
+H   -1.0109   -0.4264   1.7043
+CA   -1.0321   -0.6116   1.5942
+HA   -1.0918   -0.61   1.503
+CB   -0.8849   -0.593   1.5585
+HB1   -0.8598   -0.487   1.5575
+HB2   -0.876   -0.633   1.4575
+HB3   -0.8187   -0.6523   1.6216
+C   -1.0466   -0.7491   1.6577
+O   -1.0863   -0.8445   1.5911
+N   -1.0096   -0.7531   1.7859
+H   -0.9655   -0.6695   1.8216
+CA   -1.0364   -0.8705   1.8665
+HA   -1.0114   -0.9625   1.8137
+CB   -0.938   -0.8632   1.9829
+HB1   -0.8378   -0.8576   1.9402
+HB2   -0.9398   -0.9463   2.0534
+HB3   -0.9572   -0.7704   2.0368
+C   -1.1807   -0.8877   1.912
+O   -1.2342   -0.9984   1.9107
+N   -1.2404   -0.7796   1.9626
+H   -1.1945   -0.6896   1.9644
+CA   -1.3802   -0.7836   2.0003
+HA   -1.3871   -0.8624   2.0753
+CB   -1.4131   -0.6506   2.0675
+HB1   -1.3429   -0.624   2.1465
+HB2   -1.5109   -0.6512   2.1157
+HB3   -1.4119   -0.5722   1.9917
+C   -1.4725   -0.8246   1.8864
+O   -1.5774   -0.8822   1.9143
+N   -1.4367   -0.7924   1.7619
+H   -1.3697   -0.7179   1.749
+CA   -1.5131   -0.8392   1.648
+HA   -1.6159   -0.8533   1.6814
+CB   -1.5166   -0.7208   1.5519
+HB1   -1.5685   -0.6462   1.6121
+HB2   -1.5726   -0.7551   1.4649
+HB3   -1.4112   -0.7043   1.5296
+C   -1.4528   -0.9648   1.5868
+O   -1.5065   -1.0256   1.4944
+N   -1.3388   -1.0148   1.6352
+H   -1.301   -0.9832   1.7234
+CA   -1.2819   -1.141   1.5924
+HA   -1.1927   -1.1435   1.655
+CB   -1.3661   -1.2585   1.6412
+HB1   -1.454   -1.2464   1.5779
+HB2   -1.4021   -1.2484   1.7436
+HB3   -1.3131   -1.3522   1.6235
+C   -1.2292   -1.1539   1.4502
+O   -1.2395   -1.2542   1.3799
+N   -1.1403   -1.059   1.4197
+H   -1.1307   -0.991   1.4938
+CA   -1.0533   -1.0616   1.3039
+HA   -1.0911   -1.1347   1.2325
+CB   -1.0498   -0.9207   1.2453
+HB1   -1.0085   -0.9324   1.1451
+HB2   -0.9864   -0.861   1.3109
+HB3   -1.1512   -0.8855   1.2263
+C   -0.9109   -1.1019   1.3394
+O   -0.8469   -1.1799   1.2692
+N   -0.8551   -1.0443   1.4461
+H   -0.9109   -0.9771   1.4967
+CA   -0.7123   -1.0525   1.4694
+HA   -0.6697   -1.1441   1.4282
+CB   -0.6486   -0.9311   1.4023
+HB1   -0.5412   -0.9455   1.4138
+HB2   -0.6759   -0.8361   1.4482
+HB3   -0.6791   -0.9394   1.298
+C   -0.7002   -1.0493   1.6211
+O   -0.6918   -0.9428   1.6817
+N   -0.722   -1.1631   1.6875
+H   -0.7248   -1.2526   1.6409
+CA   -0.7321   -1.1686   1.8319
+HA   -0.8301   -1.1297   1.8597
+CB   -0.7345   -1.3149   1.8753
+HB1   -0.6389   -1.3639   1.8566
+HB2   -0.8263   -1.366   1.8462
+HB3   -0.7422   -1.3204   1.9839
+C   -0.631   -1.0955   1.9191
+O   -0.6712   -1.0368   2.0193
+N   -0.5013   -1.1065   1.8892
+H   -0.4728   -1.155   1.8053
+CH3   -0.3883   -1.0506   1.9605
+HH31   -0.2998   -1.1048   1.927
+HH32   -0.4204   -1.0606   2.0642
+HH33   -0.3665   -0.9463   1.9372
+132
+ 100. 100. 100.
+HH31   -0.2637   -1.191   1.743
+CH3   -0.3635   -1.1482   1.7519
+HH32   -0.3546   -1.057   1.693
+HH33   -0.4262   -1.2246   1.7059
+C   -0.4201   -1.1295   1.8919
+O   -0.4586   -1.2241   1.9602
+N   -0.4227   -1.0029   1.9343
+H   -0.4181   -0.9332   1.8614
+CA   -0.438   -0.9465   2.0669
+HA   -0.4695   -1.0162   2.1445
+CB   -0.2986   -0.8943   2.1008
+HB1   -0.2653   -0.824   2.0245
+HB2   -0.2259   -0.9754   2.0965
+HB3   -0.2968   -0.838   2.1941
+C   -0.5398   -0.8336   2.0755
+O   -0.6471   -0.8507   2.1329
+N   -0.5097   -0.7196   2.0129
+H   -0.4215   -0.712   1.9643
+CA   -0.5984   -0.6051   2.0082
+HA   -0.642   -0.5996   2.108
+CB   -0.5265   -0.4755   1.9718
+HB1   -0.5971   -0.3925   1.9717
+HB2   -0.4895   -0.4935   1.8708
+HB3   -0.4388   -0.4555   2.0334
+C   -0.7123   -0.6318   1.911
+O   -0.7055   -0.594   1.7942
+N   -0.8187   -0.682   1.9742
+H   -0.8167   -0.7227   2.0666
+CA   -0.9521   -0.6751   1.9182
+HA   -0.9615   -0.7293   1.824
+CB   -1.0504   -0.7354   2.0181
+HB1   -1.1534   -0.7336   1.9825
+HB2   -1.0653   -0.695   2.1182
+HB3   -1.0279   -0.842   2.023
+C   -0.9955   -0.532   1.89
+O   -1.0108   -0.4464   1.977
+N   -1.0067   -0.5052   1.7597
+H   -0.9631   -0.5624   1.6888
+CA   -1.0814   -0.3923   1.708
+HA   -1.0488   -0.3106   1.7724
+CB   -1.0611   -0.3566   1.561
+HB1   -1.0679   -0.448   1.5019
+HB2   -0.9601   -0.3207   1.5413
+HB3   -1.1181   -0.2705   1.5264
+C   -1.2309   -0.4053   1.7339
+O   -1.3091   -0.4413   1.6461
+N   -1.2709   -0.3939   1.8607
+H   -1.1957   -0.3744   1.9253
+CA   -1.3988   -0.4327   1.9166
+HA   -1.3841   -0.4093   2.022
+CB   -1.5088   -0.3402   1.8654
+HB1   -1.5338   -0.3638   1.7619
+HB2   -1.4835   -0.2342   1.8684
+HB3   -1.5985   -0.3465   1.9271
+C   -1.4441   -0.5774   1.9033
+O   -1.4503   -0.6482   2.0036
+N   -1.4715   -0.6186   1.7793
+H   -1.4626   -0.5372   1.7201
+CA   -1.5071   -0.7513   1.7333
+HA   -1.6151   -0.7619   1.7436
+CB   -1.4759   -0.7411   1.5843
+HB1   -1.4939   -0.8247   1.5167
+HB2   -1.3747   -0.71   1.5582
+HB3   -1.5458   -0.6647   1.5504
+C   -1.4497   -0.8668   1.8141
+O   -1.3465   -0.9203   1.774
+N   -1.5177   -0.9177   1.9171
+H   -1.5989   -0.8637   1.9433
+CA   -1.465   -0.9982   2.0255
+HA   -1.397   -0.9276   2.0733
+CB   -1.5768   -1.0336   2.1232
+HB1   -1.6022   -0.9401   2.1732
+HB2   -1.543   -1.094   2.2074
+HB3   -1.6595   -1.0806   2.07
+C   -1.3934   -1.1253   1.9822
+O   -1.4595   -1.2193   1.9385
+N   -1.2601   -1.1288   1.9875
+H   -1.2104   -1.0473   2.0205
+CA   -1.1698   -1.2192   1.9191
+HA   -1.0727   -1.1817   1.9515
+CB   -1.1819   -1.3571   1.9835
+HB1   -1.1022   -1.4207   1.945
+HB2   -1.2806   -1.4028   1.9771
+HB3   -1.1731   -1.3605   2.0921
+C   -1.171   -1.2239   1.767
+O   -1.0654   -1.2244   1.7041
+N   -1.2854   -1.1963   1.7039
+H   -1.366   -1.2013   1.7645
+CA   -1.3028   -1.1791   1.561
+HA   -1.2884   -1.2749   1.511
+CB   -1.4469   -1.1354   1.5358
+HB1   -1.4468   -1.0862   1.4385
+HB2   -1.4751   -1.0673   1.616
+HB3   -1.5196   -1.2162   1.5277
+C   -1.2077   -1.0894   1.4832
+O   -1.1786   -1.1077   1.3652
+N   -1.1529   -0.9861   1.5476
+H   -1.1715   -0.9727   1.646
+CA   -1.0537   -0.8991   1.4876
+HA   -1.0039   -0.9588   1.4112
+CB   -1.1205   -0.7783   1.4226
+HB1   -1.216   -0.8125   1.3828
+HB2   -1.0611   -0.7277   1.3465
+HB3   -1.1309   -0.6985   1.4961
+C   -0.9389   -0.8708   1.5834
+O   -0.8899   -0.7582   1.5813
+N   -0.8944   -0.9657   1.6662
+H   -0.9364   -1.0561   1.65
+CA   -0.7687   -0.97   1.7381
+HA   -0.7754   -0.8936   1.8156
+CB   -0.7537   -1.1028   1.8118
+HB1   -0.8511   -1.1364   1.8473
+HB2   -0.6935   -1.076   1.8987
+HB3   -0.7012   -1.1769   1.7514
+C   -0.6498   -0.9403   1.6478
+O   -0.6081   -1.0351   1.5816
+N   -0.606   -0.8142   1.6465
+H   -0.6529   -0.7435   1.7012
+CA   -0.5186   -0.7611   1.5438
+HA   -0.4936   -0.8404   1.4733
+CB   -0.5865   -0.65   1.4641
+HB1   -0.6603   -0.6985   1.4002
+HB2   -0.518   -0.5912   1.4031
+HB3   -0.6215   -0.5891   1.5475
+C   -0.3829   -0.7252   1.6026
+O   -0.3638   -0.7477   1.7219
+N   -0.2854   -0.6879   1.5193
+H   -0.2984   -0.6733   1.4203
+CH3   -0.1566   -0.6516   1.575
+HH31   -0.1214   -0.7166   1.6551
+HH32   -0.1629   -0.5541   1.6234
+HH33   -0.0803   -0.6477   1.4973
+132
+ 100. 100. 100.
+HH31   -0.6273   -0.5386   2.1838
+CH3   -0.6973   -0.6222   2.1825
+HH32   -0.703   -0.6627   2.0815
+HH33   -0.6673   -0.7042   2.2477
+C   -0.8385   -0.5779   2.218
+O   -0.873   -0.4627   2.1925
+N   -0.9174   -0.667   2.2784
+H   -0.8874   -0.7633   2.2828
+CA   -1.0496   -0.6326   2.3269
+HA   -1.1041   -0.5873   2.2441
+CB   -1.1275   -0.7572   2.3682
+HB1   -1.0867   -0.8416   2.3125
+HB2   -1.231   -0.7463   2.336
+HB3   -1.12   -0.7784   2.4748
+C   -1.0443   -0.5283   2.4376
+O   -1.1316   -0.4423   2.447
+N   -0.9609   -0.5398   2.5412
+H   -0.9109   -0.6273   2.5349
+CA   -0.9534   -0.4466   2.6518
+HA   -1.0489   -0.4026   2.6808
+CB   -0.9081   -0.5272   2.7732
+HB1   -0.82   -0.5889   2.7552
+HB2   -0.9921   -0.5864   2.8095
+HB3   -0.8839   -0.4623   2.8573
+C   -0.8648   -0.3285   2.6146
+O   -0.7571   -0.3039   2.6685
+N   -0.9098   -0.2681   2.5045
+H   -0.9986   -0.3003   2.4687
+CA   -0.8395   -0.1677   2.4272
+HA   -0.8139   -0.0844   2.4927
+CB   -0.7067   -0.2222   2.3754
+HB1   -0.7279   -0.3188   2.3295
+HB2   -0.6285   -0.2377   2.4498
+HB3   -0.6619   -0.1508   2.3063
+C   -0.9372   -0.1133   2.3239
+O   -0.9933   -0.0062   2.346
+N   -0.9616   -0.1887   2.2165
+H   -0.9302   -0.2846   2.2198
+CA   -1.0352   -0.1497   2.0979
+HA   -1.1016   -0.0693   2.1296
+CB   -0.9289   -0.1017   1.9995
+HB1   -0.8834   -0.1892   1.953
+HB2   -0.8616   -0.0289   2.0449
+HB3   -0.9703   -0.0497   1.9131
+C   -1.1344   -0.2572   2.0561
+O   -1.2541   -0.2354   2.0736
+N   -1.0892   -0.3756   2.0141
+H   -0.991   -0.396   2.0019
+CA   -1.1733   -0.4872   1.9757
+HA   -1.2476   -0.5122   2.0515
+CB   -1.2502   -0.4487   1.8496
+HB1   -1.3045   -0.3553   1.8641
+HB2   -1.3196   -0.5255   1.8152
+HB3   -1.1778   -0.4329   1.7697
+C   -1.0856   -0.6055   1.9373
+O   -0.9662   -0.5905   1.9123
+N   -1.1481   -0.7235   1.9381
+H   -1.2473   -0.7223   1.9565
+CA   -1.0897   -0.8471   1.8899
+HA   -0.9885   -0.8584   1.9286
+CB   -1.1719   -0.9611   1.9494
+HB1   -1.2756   -0.944   1.9202
+HB2   -1.1707   -0.9564   2.0583
+HB3   -1.1446   -1.0634   1.9238
+C   -1.0834   -0.8469   1.7378
+O   -1.1354   -0.9399   1.6766
+N   -1.0102   -0.7576   1.6707
+H   -0.9737   -0.6845   1.73
+CA   -1.0193   -0.7306   1.5286
+HA   -1.1225   -0.7046   1.5048
+CB   -0.9479   -0.5997   1.4962
+HB1   -0.842   -0.5957   1.5216
+HB2   -1.0067   -0.5281   1.5536
+HB3   -0.9622   -0.5826   1.3895
+C   -0.9694   -0.8413   1.4368
+O   -1.0441   -0.9133   1.371
+N   -0.8379   -0.8633   1.4304
+H   -0.7638   -0.8141   1.4783
+CA   -0.7778   -0.9822   1.3734
+HA   -0.7956   -0.9722   1.2663
+CB   -0.6268   -0.969   1.3906
+HB1   -0.5655   -1.0524   1.3563
+HB2   -0.6007   -0.9561   1.4956
+HB3   -0.5859   -0.8874   1.3309
+C   -0.8356   -1.1135   1.4243
+O   -0.8497   -1.206   1.3446
+N   -0.8677   -1.1272   1.5532
+H   -0.848   -1.0541   1.62
+CA   -0.9111   -1.2541   1.6079
+HA   -0.8316   -1.3271   1.5925
+CB   -0.9227   -1.2433   1.7597
+HB1   -0.9663   -1.3345   1.8004
+HB2   -1.0039   -1.1737   1.7809
+HB3   -0.8299   -1.2008   1.7978
+C   -1.0426   -1.3057   1.5512
+O   -1.0599   -1.4173   1.5026
+N   -1.1411   -1.216   1.543
+H   -1.1328   -1.1277   1.5914
+CA   -1.2738   -1.2403   1.4902
+HA   -1.3137   -1.3313   1.535
+CB   -1.3597   -1.1237   1.5385
+HB1   -1.3433   -1.1114   1.6455
+HB2   -1.4618   -1.1565   1.5189
+HB3   -1.348   -1.0373   1.4731
+C   -1.2747   -1.2495   1.3383
+O   -1.3512   -1.3262   1.2802
+N   -1.1922   -1.1707   1.269
+H   -1.1237   -1.1077   1.3083
+CA   -1.1513   -1.1982   1.1327
+HA   -1.2372   -1.176   1.0693
+CB   -1.0416   -1.1019   1.0881
+HB1   -1.034   -1.1113   0.9798
+HB2   -0.9443   -1.1358   1.1235
+HB3   -1.0724   -1.0009   1.1152
+C   -1.0894   -1.3328   1.098
+O   -1.1352   -1.3977   1.0042
+N   -0.9896   -1.387   1.1682
+H   -0.9408   -1.3202   1.226
+CA   -0.9417   -1.5219   1.1456
+HA   -0.9183   -1.533   1.0397
+CB   -0.8119   -1.5322   1.2252
+HB1   -0.7397   -1.4552   1.1982
+HB2   -0.7645   -1.6289   1.2085
+HB3   -0.8257   -1.5162   1.3322
+C   -1.0474   -1.6237   1.1859
+O   -1.0773   -1.7205   1.1162
+N   -1.0886   -1.6161   1.3126
+H   -1.0569   -1.5344   1.3629
+CH3   -1.1572   -1.7212   1.385
+HH31   -1.195   -1.794   1.3133
+HH32   -1.2449   -1.6718   1.4269
+HH33   -1.087   -1.7662   1.4552
+132
+ 100. 100. 100.
+HH31   -0.2903   -0.4936   2.2511
+CH3   -0.3554   -0.4221   2.3013
+HH32   -0.3134   -0.3702   2.3875
+HH33   -0.3845   -0.3471   2.2278
+C   -0.4693   -0.5062   2.3572
+O   -0.4404   -0.6134   2.4099
+N   -0.5902   -0.4497   2.3617
+H   -0.606   -0.3656   2.3079
+CA   -0.7023   -0.4967   2.4405
+HA   -0.6978   -0.6055   2.4363
+CB   -0.6758   -0.4641   2.5872
+HB1   -0.5739   -0.4911   2.6149
+HB2   -0.7353   -0.5343   2.6456
+HB3   -0.6909   -0.3588   2.611
+C   -0.8361   -0.4435   2.3912
+O   -0.8479   -0.4099   2.2736
+N   -0.9318   -0.4365   2.484
+H   -0.9173   -0.4698   2.5783
+CA   -1.0652   -0.3821   2.4689
+HA   -1.1217   -0.4317   2.5479
+CB   -1.0601   -0.2317   2.494
+HB1   -1.1624   -0.1962   2.4817
+HB2   -0.9933   -0.1823   2.4235
+HB3   -1.0219   -0.2109   2.594
+C   -1.1273   -0.4334   2.3397
+O   -1.146   -0.5518   2.3125
+N   -1.1584   -0.338   2.2517
+H   -1.1465   -0.2436   2.2858
+CA   -1.2114   -0.361   2.1188
+HA   -1.2996   -0.4233   2.1335
+CB   -1.2354   -0.2218   2.0611
+HB1   -1.2804   -0.2439   1.9642
+HB2   -1.1446   -0.1632   2.0471
+HB3   -1.2965   -0.1578   2.1247
+C   -1.1097   -0.4227   2.0238
+O   -1.145   -0.4982   1.9335
+N   -0.983   -0.3817   2.0324
+H   -0.9502   -0.3307   2.1133
+CA   -0.8819   -0.4197   1.9358
+HA   -0.9196   -0.3863   1.8391
+CB   -0.7542   -0.337   1.9474
+HB1   -0.6826   -0.3634   1.8695
+HB2   -0.7092   -0.3472   2.0461
+HB3   -0.7687   -0.2325   1.92
+C   -0.8642   -0.5708   1.9317
+O   -0.8759   -0.627   1.8231
+N   -0.8504   -0.6334   2.0489
+H   -0.8457   -0.5752   2.1313
+CA   -0.8501   -0.7758   2.0754
+HA   -0.7596   -0.8264   2.0419
+CB   -0.8502   -0.8017   2.2258
+HB1   -0.8422   -0.9104   2.2284
+HB2   -0.9411   -0.7669   2.2749
+HB3   -0.7644   -0.7542   2.2734
+C   -0.9644   -0.8426   2.0003
+O   -0.9443   -0.9298   1.9161
+N   -1.088   -0.8017   2.0301
+H   -1.0928   -0.7245   2.0951
+CA   -1.2132   -0.8486   1.9741
+HA   -1.2101   -0.9541   2.0013
+CB   -1.3285   -0.7762   2.043
+HB1   -1.3551   -0.817   2.1405
+HB2   -1.4177   -0.7965   1.9837
+HB3   -1.3135   -0.6683   2.0477
+C   -1.2179   -0.8401   1.8222
+O   -1.2545   -0.938   1.7575
+N   -1.1825   -0.7259   1.7628
+H   -1.1632   -0.6471   1.823
+CA   -1.1576   -0.7141   1.6206
+HA   -1.252   -0.7467   1.5768
+CB   -1.1186   -0.5684   1.5976
+HB1   -1.1223   -0.5491   1.4903
+HB2   -1.0201   -0.5462   1.6385
+HB3   -1.1878   -0.5004   1.6472
+C   -1.0519   -0.8129   1.5735
+O   -1.0699   -0.8821   1.4735
+N   -0.9422   -0.8269   1.6483
+H   -0.9334   -0.7637   1.7266
+CA   -0.8342   -0.9176   1.615
+HA   -0.797   -0.897   1.5146
+CB   -0.7092   -0.9012   1.701
+HB1   -0.6274   -0.946   1.6446
+HB2   -0.7271   -0.9402   1.8012
+HB3   -0.688   -0.7949   1.7123
+C   -0.8863   -1.0605   1.6093
+O   -0.8634   -1.1312   1.5114
+N   -0.9608   -1.1038   1.7113
+H   -0.9734   -1.0496   1.7956
+CA   -1.0241   -1.2339   1.7036
+HA   -0.9468   -1.3089   1.6868
+CB   -1.0865   -1.2775   1.8358
+HB1   -1.0134   -1.289   1.9159
+HB2   -1.1333   -1.3758   1.83
+HB3   -1.168   -1.2074   1.8536
+C   -1.1252   -1.242   1.5902
+O   -1.1313   -1.3381   1.5137
+N   -1.2077   -1.1404   1.5641
+H   -1.2028   -1.058   1.6224
+CA   -1.324   -1.1571   1.4793
+HA   -1.3825   -1.244   1.5092
+CB   -1.4149   -1.0357   1.4962
+HB1   -1.4666   -1.0421   1.592
+HB2   -1.4958   -1.0505   1.4246
+HB3   -1.3665   -0.9383   1.4903
+C   -1.2856   -1.171   1.3327
+O   -1.3258   -1.2594   1.2572
+N   -1.1988   -1.0808   1.2863
+H   -1.1486   -1.0217   1.3509
+CA   -1.1525   -1.0652   1.1498
+HA   -1.2326   -1.086   1.079
+CB   -1.1041   -0.9227   1.1245
+HB1   -1.0469   -0.9211   1.0317
+HB2   -1.0376   -0.8769   1.1977
+HB3   -1.1868   -0.8534   1.1089
+C   -1.0402   -1.1612   1.1131
+O   -1.0289   -1.1958   0.9957
+N   -0.9564   -1.1942   1.2117
+H   -0.98   -1.1503   1.2995
+CA   -0.8413   -1.2797   1.191
+HA   -0.8427   -1.3236   1.0913
+CB   -0.7175   -1.1916   1.206
+HB1   -0.6353   -1.2626   1.2153
+HB2   -0.7221   -1.1471   1.3054
+HB3   -0.6859   -1.1207   1.1295
+C   -0.8443   -1.4065   1.2751
+O   -0.8599   -1.5134   1.2166
+N   -0.8294   -1.4   1.4076
+H   -0.8321   -1.3054   1.4429
+CH3   -0.8343   -1.5143   1.4966
+HH31   -0.9377   -1.534   1.5249
+HH32   -0.772   -1.496   1.5842
+HH33   -0.8059   -1.6078   1.4483
+132
+ 100. 100. 100.
+HH31   0.0719   -1.0155   1.8871
+CH3   0.0342   -0.9163   1.912
+HH32   0.0467   -0.8869   2.0162
+HH33   0.0759   -0.8309   1.8585
+C   -0.1141   -0.9265   1.8792
+O   -0.1527   -0.9711   1.7715
+N   -0.207   -0.8868   1.9664
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+HA   -0.3857   -0.9265   1.8622
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+HB3   -0.3827   -1.1024   2.0408
+C   -0.4146   -0.7633   1.989
+O   -0.426   -0.7207   2.1038
+N   -0.4567   -0.6923   1.8841
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+HB1   -0.4193   -0.4505   1.7626
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+O   -0.7378   -0.6818   1.8428
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+HA   -0.869   -0.702   2.0753
+CB   -0.9043   -0.5339   2.2052
+HB1   -0.8937   -0.4255   2.2001
+HB2   -0.8464   -0.5754   2.2878
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+C   -0.9806   -0.5565   1.9637
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+N   -1.0786   -0.6443   1.9409
+H   -1.0788   -0.7246   2.0021
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+HA   -1.1906   -0.5019   1.8354
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+HB2   -1.0762   -0.6041   1.6713
+HB3   -1.2422   -0.65   1.6465
+C   -1.3204   -0.6552   1.9057
+O   -1.4251   -0.6002   1.8723
+N   -1.3269   -0.7618   1.9858
+H   -1.2354   -0.8025   1.9987
+CA   -1.4369   -0.8189   2.0609
+HA   -1.3936   -0.9179   2.075
+CB   -1.4608   -0.7508   2.1953
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+HB2   -1.4787   -0.6446   2.1785
+HB3   -1.38   -0.7852   2.26
+C   -1.5681   -0.8331   1.985
+O   -1.6073   -0.9436   1.9481
+N   -1.6389   -0.722   1.9636
+H   -1.5783   -0.6474   1.9949
+CA   -1.7493   -0.7011   1.8721
+HA   -1.8316   -0.7528   1.9214
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+HB2   -1.8483   -0.5227   1.948
+HB3   -1.839   -0.5205   1.7776
+C   -1.7285   -0.7617   1.734
+O   -1.8055   -0.8434   1.684
+N   -1.6168   -0.729   1.6686
+H   -1.546   -0.681   1.7222
+CA   -1.5961   -0.7596   1.5284
+HA   -1.6882   -0.7901   1.4788
+CB   -1.5475   -0.6349   1.455
+HB1   -1.6191   -0.5541   1.4704
+HB2   -1.5413   -0.6569   1.3485
+HB3   -1.4476   -0.6202   1.496
+C   -1.5095   -0.8841   1.5152
+O   -1.4058   -0.8883   1.4494
+N   -1.5555   -0.9846   1.5901
+H   -1.6492   -0.9732   1.6261
+CA   -1.4801   -1.0903   1.6544
+HA   -1.5514   -1.1318   1.7257
+CB   -1.4528   -1.209   1.5625
+HB1   -1.418   -1.1685   1.4675
+HB2   -1.5439   -1.2671   1.5482
+HB3   -1.3694   -1.2653   1.6043
+C   -1.362   -1.0423   1.7375
+O   -1.3312   -0.9239   1.7488
+N   -1.2996   -1.1343   1.8115
+H   -1.3208   -1.2325   1.8012
+CA   -1.2245   -1.1122   1.9334
+HA   -1.2939   -1.0799   2.011
+CB   -1.1615   -1.2439   1.978
+HB1   -1.0949   -1.282   1.9006
+HB2   -1.2379   -1.317   2.0044
+HB3   -1.1021   -1.2275   2.0679
+C   -1.1102   -1.0129   1.9183
+O   -1.1062   -0.9147   1.9921
+N   -1.0125   -1.0363   1.8304
+H   -1.0203   -1.1264   1.7855
+CA   -0.8932   -0.9547   1.8205
+HA   -0.9243   -0.8505   1.8286
+CB   -0.7957   -0.9883   1.933
+HB1   -0.8397   -0.9534   2.0264
+HB2   -0.6989   -0.9381   1.9309
+HB3   -0.7885   -1.097   1.9337
+C   -0.8255   -0.9767   1.6859
+O   -0.8572   -1.0749   1.6193
+N   -0.737   -0.8822   1.6536
+H   -0.7309   -0.797   1.7076
+CA   -0.6678   -0.8823   1.5262
+HA   -0.6881   -0.9746   1.4719
+CB   -0.7144   -0.77   1.434
+HB1   -0.8199   -0.7781   1.4078
+HB2   -0.6608   -0.7749   1.3392
+HB3   -0.7044   -0.6799   1.4945
+C   -0.5176   -0.8814   1.5504
+O   -0.467   -0.8196   1.6438
+N   -0.4376   -0.9463   1.4654
+H   -0.4807   -0.9842   1.3822
+CA   -0.2927   -0.945   1.4648
+HA   -0.2656   -0.9836   1.5631
+CB   -0.2435   -1.0469   1.3624
+HB1   -0.2937   -1.0187   1.2698
+HB2   -0.2697   -1.1494   1.3885
+HB3   -0.135   -1.0426   1.3535
+C   -0.2347   -0.8086   1.4304
+O   -0.2774   -0.7438   1.3351
+N   -0.1407   -0.7645   1.5143
+H   -0.1028   -0.8276   1.5834
+CH3   -0.0782   -0.6355   1.4931
+HH31   0.0191   -0.6293   1.5417
+HH32   -0.1488   -0.5672   1.5404
+HH33   -0.0738   -0.6169   1.3857
diff --git a/regtest/basic/rt65-mpi/ala12_trajectory.xyz.1 b/regtest/basic/rt65-mpi/ala12_trajectory.xyz.1
new file mode 100644
index 0000000000000000000000000000000000000000..02944f23b33833783b3f7d2e728426804de29229
--- /dev/null
+++ b/regtest/basic/rt65-mpi/ala12_trajectory.xyz.1
@@ -0,0 +1,1608 @@
+132
+ 100. 100. 100.
+HH31   0.0719   -1.0155   1.8871
+CH3   0.0342   -0.9163   1.912
+HH32   0.0467   -0.8869   2.0162
+HH33   0.0759   -0.8309   1.8585
+C   -0.1141   -0.9265   1.8792
+O   -0.1527   -0.9711   1.7715
+N   -0.207   -0.8868   1.9664
+H   -0.1739   -0.8481   2.0537
+CA   -0.3513   -0.8991   1.9619
+HA   -0.3857   -0.9265   1.8622
+CB   -0.4042   -0.9983   2.0651
+HB1   -0.5131   -0.9971   2.0713
+HB2   -0.3692   -0.9631   2.1621
+HB3   -0.3827   -1.1024   2.0408
+C   -0.4146   -0.7633   1.989
+O   -0.426   -0.7207   2.1038
+N   -0.4567   -0.6923   1.8841
+H   -0.4405   -0.7288   1.7914
+CA   -0.5332   -0.5706   1.9021
+HA   -0.4997   -0.5101   1.9864
+CB   -0.5235   -0.4721   1.7859
+HB1   -0.4193   -0.4505   1.7626
+HB2   -0.5784   -0.3814   1.8111
+HB3   -0.5619   -0.5266   1.6997
+C   -0.6786   -0.6104   1.9234
+O   -0.7378   -0.6818   1.8428
+N   -0.7386   -0.5626   2.0326
+H   -0.6891   -0.5213   2.1103
+CA   -0.8758   -0.5935   2.0677
+HA   -0.869   -0.702   2.0753
+CB   -0.9043   -0.5339   2.2052
+HB1   -0.8937   -0.4255   2.2001
+HB2   -0.8464   -0.5754   2.2878
+HB3   -1.0109   -0.5454   2.2246
+C   -0.9806   -0.5565   1.9637
+O   -0.9717   -0.4487   1.9055
+N   -1.0786   -0.6443   1.9409
+H   -1.0788   -0.7246   2.0021
+CA   -1.1862   -0.6098   1.8502
+HA   -1.1906   -0.5019   1.8354
+CB   -1.1562   -0.6663   1.7116
+HB1   -1.1367   -0.7735   1.7121
+HB2   -1.0762   -0.6041   1.6713
+HB3   -1.2422   -0.65   1.6465
+C   -1.3204   -0.6552   1.9057
+O   -1.4251   -0.6002   1.8723
+N   -1.3269   -0.7618   1.9858
+H   -1.2354   -0.8025   1.9987
+CA   -1.4369   -0.8189   2.0609
+HA   -1.3936   -0.9179   2.075
+CB   -1.4608   -0.7508   2.1953
+HB1   -1.5586   -0.7846   2.2295
+HB2   -1.4787   -0.6446   2.1785
+HB3   -1.38   -0.7852   2.26
+C   -1.5681   -0.8331   1.985
+O   -1.6073   -0.9436   1.9481
+N   -1.6389   -0.722   1.9636
+H   -1.5783   -0.6474   1.9949
+CA   -1.7493   -0.7011   1.8721
+HA   -1.8316   -0.7528   1.9214
+CB   -1.7833   -0.5525   1.8657
+HB1   -1.6943   -0.4895   1.8649
+HB2   -1.8483   -0.5227   1.948
+HB3   -1.839   -0.5205   1.7776
+C   -1.7285   -0.7617   1.734
+O   -1.8055   -0.8434   1.684
+N   -1.6168   -0.729   1.6686
+H   -1.546   -0.681   1.7222
+CA   -1.5961   -0.7596   1.5284
+HA   -1.6882   -0.7901   1.4788
+CB   -1.5475   -0.6349   1.455
+HB1   -1.6191   -0.5541   1.4704
+HB2   -1.5413   -0.6569   1.3485
+HB3   -1.4476   -0.6202   1.496
+C   -1.5095   -0.8841   1.5152
+O   -1.4058   -0.8883   1.4494
+N   -1.5555   -0.9846   1.5901
+H   -1.6492   -0.9732   1.6261
+CA   -1.4801   -1.0903   1.6544
+HA   -1.5514   -1.1318   1.7257
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+HB2   -1.5439   -1.2671   1.5482
+HB3   -1.3694   -1.2653   1.6043
+C   -1.362   -1.0423   1.7375
+O   -1.3312   -0.9239   1.7488
+N   -1.2996   -1.1343   1.8115
+H   -1.3208   -1.2325   1.8012
+CA   -1.2245   -1.1122   1.9334
+HA   -1.2939   -1.0799   2.011
+CB   -1.1615   -1.2439   1.978
+HB1   -1.0949   -1.282   1.9006
+HB2   -1.2379   -1.317   2.0044
+HB3   -1.1021   -1.2275   2.0679
+C   -1.1102   -1.0129   1.9183
+O   -1.1062   -0.9147   1.9921
+N   -1.0125   -1.0363   1.8304
+H   -1.0203   -1.1264   1.7855
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+HA   -0.9243   -0.8505   1.8286
+CB   -0.7957   -0.9883   1.933
+HB1   -0.8397   -0.9534   2.0264
+HB2   -0.6989   -0.9381   1.9309
+HB3   -0.7885   -1.097   1.9337
+C   -0.8255   -0.9767   1.6859
+O   -0.8572   -1.0749   1.6193
+N   -0.737   -0.8822   1.6536
+H   -0.7309   -0.797   1.7076
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+HA   -0.6881   -0.9746   1.4719
+CB   -0.7144   -0.77   1.434
+HB1   -0.8199   -0.7781   1.4078
+HB2   -0.6608   -0.7749   1.3392
+HB3   -0.7044   -0.6799   1.4945
+C   -0.5176   -0.8814   1.5504
+O   -0.467   -0.8196   1.6438
+N   -0.4376   -0.9463   1.4654
+H   -0.4807   -0.9842   1.3822
+CA   -0.2927   -0.945   1.4648
+HA   -0.2656   -0.9836   1.5631
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+HB2   -0.2697   -1.1494   1.3885
+HB3   -0.135   -1.0426   1.3535
+C   -0.2347   -0.8086   1.4304
+O   -0.2774   -0.7438   1.3351
+N   -0.1407   -0.7645   1.5143
+H   -0.1028   -0.8276   1.5834
+CH3   -0.0782   -0.6355   1.4931
+HH31   0.0191   -0.6293   1.5417
+HH32   -0.1488   -0.5672   1.5404
+HH33   -0.0738   -0.6169   1.3857
+132
+ 100. 100. 100.
+HH31   -0.9105   -0.2402   2.1804
+CH3   -0.893   -0.3352   2.2308
+HH32   -0.9504   -0.3501   2.3223
+HH33   -0.9067   -0.4173   2.1604
+C   -0.745   -0.3303   2.2659
+O   -0.6909   -0.2213   2.2834
+N   -0.6812   -0.4475   2.2683
+H   -0.7324   -0.5304   2.2418
+CA   -0.5397   -0.4597   2.2969
+HA   -0.4882   -0.386   2.2353
+CB   -0.5075   -0.4366   2.4443
+HB1   -0.401   -0.4351   2.4674
+HB2   -0.5438   -0.5144   2.5114
+HB3   -0.5561   -0.3425   2.4701
+C   -0.4909   -0.5948   2.2466
+O   -0.4728   -0.6129   2.1264
+N   -0.4848   -0.6965   2.3328
+H   -0.5121   -0.679   2.4285
+CA   -0.4722   -0.8399   2.3159
+HA   -0.3768   -0.8522   2.2645
+CB   -0.4609   -0.909   2.4515
+HB1   -0.376   -0.8709   2.5082
+HB2   -0.451   -1.0142   2.4246
+HB3   -0.5489   -0.9125   2.5158
+C   -0.5753   -0.906   2.2256
+O   -0.5359   -0.9754   2.1321
+N   -0.7036   -0.8865   2.2568
+H   -0.704   -0.8063   2.3182
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+HA   -0.7869   -0.9845   2.0949
+CB   -0.9165   -0.9957   2.2726
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+HB2   -1.0099   -1.0329   2.2305
+HB3   -0.94   -0.9257   2.3527
+C   -0.8724   -0.7907   2.1258
+O   -0.8269   -0.6846   2.1676
+N   -0.9566   -0.7899   2.0221
+H   -0.963   -0.8819   1.981
+CA   -0.9923   -0.6793   1.9356
+HA   -1.0138   -0.5948   2.0009
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+C   -1.1178   -0.7047   1.8532
+O   -1.1516   -0.8217   1.8366
+N   -1.1927   -0.6054   1.8049
+H   -1.1603   -0.5097   1.8052
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+O   -1.3364   -0.3936   1.6918
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+H   -1.4289   -0.644   1.5399
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+HB3   -1.3289   -0.3155   1.4282
+C   -1.5946   -0.517   1.3549
+O   -1.7154   -0.5054   1.3744
+N   -1.5477   -0.6023   1.2635
+H   -1.4472   -0.6108   1.2571
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+HA   -1.7209   -0.703   1.2095
+CB   -1.5913   -0.6901   1.0403
+HB1   -1.6476   -0.6072   0.9975
+HB2   -1.6105   -0.7811   0.9835
+HB3   -1.4837   -0.6728   1.042
+C   -1.5549   -0.8405   1.2374
+O   -1.4368   -0.8711   1.2226
+N   -1.6457   -0.9114   1.3049
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+HA   -1.7002   -1.0541   1.4537
+CB   -1.5583   -1.1305   1.316
+HB1   -1.4572   -1.0975   1.2918
+HB2   -1.6217   -1.1496   1.2294
+HB3   -1.5599   -1.2271   1.3664
+C   -1.5269   -0.9591   1.5119
+O   -1.5214   -0.8375   1.5293
+N   -1.4681   -1.0478   1.5924
+H   -1.4907   -1.1462   1.5897
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+HA   -1.3288   -0.9136   1.678
+CB   -1.4348   -1.0169   1.8278
+HB1   -1.4897   -0.9229   1.8335
+HB2   -1.3581   -1.0251   1.9048
+HB3   -1.4889   -1.1094   1.8478
+C   -1.2514   -1.1131   1.681
+O   -1.267   -1.2212   1.6247
+N   -1.1304   -1.0734   1.7209
+H   -1.13   -0.9774   1.7523
+CA   -1.0028   -1.1384   1.6987
+HA   -1.0121   -1.2468   1.693
+CB   -0.9496   -1.1025   1.5603
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+HB3   -1.0131   -1.1309   1.4763
+C   -0.9012   -1.1121   1.8089
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+N   -0.7836   -1.175   1.8022
+H   -0.7676   -1.243   1.7292
+CA   -0.6626   -1.1294   1.8676
+HA   -0.6953   -1.0965   1.9663
+CB   -0.5678   -1.2473   1.8875
+HB1   -0.5215   -1.271   1.7917
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+HB3   -0.4881   -1.2167   1.9553
+C   -0.6012   -1.0138   1.7899
+O   -0.6378   -0.9893   1.6752
+N   -0.5091   -0.9417   1.8543
+H   -0.5077   -0.9637   1.9529
+CA   -0.4233   -0.8407   1.7956
+HA   -0.398   -0.8732   1.6947
+CB   -0.4967   -0.7073   1.7857
+HB1   -0.4295   -0.6295   1.7497
+HB2   -0.5447   -0.6756   1.8783
+HB3   -0.5784   -0.7235   1.7154
+C   -0.2955   -0.8248   1.8767
+O   -0.1984   -0.8964   1.8535
+N   -0.2923   -0.7389   1.9788
+H   -0.3729   -0.6821   2.0007
+CH3   -0.169   -0.7089   2.0487
+HH31   -0.1873   -0.6629   2.1459
+HH32   -0.1152   -0.6284   1.9986
+HH33   -0.1135   -0.802   2.0602
+132
+ 100. 100. 100.
+HH31   -0.0219   -1.191   1.5105
+CH3   -0.0864   -1.2406   1.5831
+HH32   -0.0847   -1.3469   1.5589
+HH33   -0.0406   -1.21   1.6772
+C   -0.2344   -1.2065   1.5741
+O   -0.2955   -1.2489   1.4762
+N   -0.2853   -1.1282   1.6694
+H   -0.2187   -1.0759   1.7245
+CA   -0.4235   -1.0892   1.6896
+HA   -0.4673   -1.0542   1.5962
+CB   -0.5079   -1.2066   1.7384
+HB1   -0.4738   -1.2388   1.8369
+HB2   -0.4883   -1.2957   1.6788
+HB3   -0.6136   -1.1803   1.7378
+C   -0.433   -0.9747   1.7893
+O   -0.3304   -0.9303   1.8405
+N   -0.5529   -0.9232   1.8176
+H   -0.6411   -0.9565   1.7815
+CA   -0.5793   -0.8156   1.9109
+HA   -0.5312   -0.8252   2.0082
+CB   -0.5207   -0.6916   1.8438
+HB1   -0.5529   -0.6865   1.7398
+HB2   -0.4118   -0.6902   1.8479
+HB3   -0.5481   -0.6027   1.9007
+C   -0.7286   -0.8068   1.9388
+O   -0.7905   -0.909   1.9103
+N   -0.7802   -0.7033   2.0056
+H   -0.7241   -0.6197   2.014
+CA   -0.9235   -0.6867   2.0193
+HA   -0.9689   -0.7394   1.9354
+CB   -0.9845   -0.7387   2.1491
+HB1   -0.9858   -0.8473   2.1587
+HB2   -1.0895   -0.7125   2.1618
+HB3   -0.9282   -0.6993   2.2338
+C   -0.96   -0.539   2.0148
+O   -0.8776   -0.4495   2.0322
+N   -1.0834   -0.5032   1.9784
+H   -1.1516   -0.5766   1.9655
+CA   -1.1361   -0.3683   1.9729
+HA   -1.0903   -0.3028   2.0469
+CB   -1.0931   -0.3114   1.838
+HB1   -0.9846   -0.3015   1.8342
+HB2   -1.1172   -0.2057   1.8269
+HB3   -1.1314   -0.3669   1.7523
+C   -1.2865   -0.3555   1.992
+O   -1.3626   -0.3572   1.8954
+N   -1.3298   -0.3484   2.1181
+H   -1.2545   -0.3521   2.1853
+CA   -1.4663   -0.3482   2.1668
+HA   -1.466   -0.3689   2.2738
+CB   -1.5284   -0.2094   2.1544
+HB1   -1.5105   -0.171   2.0539
+HB2   -1.487   -0.1423   2.2296
+HB3   -1.6336   -0.2122   2.1828
+C   -1.5362   -0.4668   2.102
+O   -1.5108   -0.585   2.1244
+N   -1.628   -0.4369   2.0098
+H   -1.6216   -0.3431   1.9729
+CA   -1.7198   -0.5246   1.9399
+HA   -1.7865   -0.5741   2.0105
+CB   -1.8031   -0.4365   1.8472
+HB1   -1.738   -0.3886   1.7741
+HB2   -1.8407   -0.3588   1.9137
+HB3   -1.8712   -0.5025   1.7934
+C   -1.6484   -0.6223   1.8476
+O   -1.6973   -0.7339   1.8316
+N   -1.5334   -0.5824   1.7928
+H   -1.5008   -0.4927   1.8256
+CA   -1.43   -0.6787   1.7604
+HA   -1.4709   -0.7646   1.7071
+CB   -1.3322   -0.6076   1.6673
+HB1   -1.2867   -0.6819   1.6018
+HB2   -1.2574   -0.5477   1.7194
+HB3   -1.3897   -0.5357   1.6089
+C   -1.3783   -0.744   1.8878
+O   -1.2754   -0.7043   1.9419
+N   -1.4516   -0.8392   1.946
+H   -1.5375   -0.8589   1.8967
+CA   -1.4193   -0.9027   2.0722
+HA   -1.4203   -0.8331   2.1561
+CB   -1.5313   -0.9937   2.1218
+HB1   -1.5108   -1.0104   2.2275
+HB2   -1.531   -1.0911   2.073
+HB3   -1.6301   -0.955   2.0969
+C   -1.283   -0.9703   2.0719
+O   -1.2277   -0.9848   2.1807
+N   -1.2428   -1.0209   1.9551
+H   -1.3033   -1.0053   1.8758
+CA   -1.1153   -1.079   1.918
+HA   -1.031   -1.0405   1.9754
+CB   -1.1265   -1.2294   1.9413
+HB1   -1.2104   -1.2731   1.8872
+HB2   -1.1258   -1.2557   2.0471
+HB3   -1.0427   -1.2859   1.9005
+C   -1.0996   -1.0657   1.7672
+O   -1.203   -1.0841   1.7033
+N   -0.9801   -1.044   1.7119
+H   -0.8965   -1.014   1.7599
+CA   -0.9585   -1.0268   1.5696
+HA   -1.0294   -1.0911   1.5176
+CB   -0.9854   -0.8843   1.5221
+HB1   -0.9327   -0.8123   1.5847
+HB2   -1.0876   -0.8467   1.5268
+HB3   -0.9545   -0.8782   1.4178
+C   -0.8182   -1.0788   1.5417
+O   -0.7196   -1.01   1.5668
+N   -0.8095   -1.1918   1.4711
+H   -0.8987   -1.2324   1.4469
+CA   -0.6941   -1.2497   1.4053
+HA   -0.6155   -1.2477   1.4807
+CB   -0.7292   -1.3942   1.3713
+HB1   -0.756   -1.4447   1.4641
+HB2   -0.6355   -1.4467   1.3525
+HB3   -0.8097   -1.4054   1.2986
+C   -0.6431   -1.158   1.295
+O   -0.717   -1.0939   1.2205
+N   -0.5104   -1.1443   1.2904
+H   -0.4543   -1.1902   1.3608
+CA   -0.445   -1.0527   1.1991
+HA   -0.5102   -1.0237   1.1167
+CB   -0.3881   -0.9292   1.2683
+HB1   -0.2911   -0.9489   1.3138
+HB2   -0.4622   -0.8818   1.3327
+HB3   -0.3719   -0.8605   1.1852
+C   -0.3321   -1.1209   1.1231
+O   -0.3217   -1.1107   1.0011
+N   -0.2494   -1.1958   1.1963
+H   -0.2773   -1.2133   1.2918
+CH3   -0.1332   -1.261   1.1392
+HH31   -0.1207   -1.2177   1.0399
+HH32   -0.1485   -1.3687   1.1463
+HH33   -0.0426   -1.2334   1.193
+132
+ 100. 100. 100.
+HH31   -1.6971   -0.7275   1.7143
+CH3   -1.7139   -0.8178   1.773
+HH32   -1.8053   -0.7888   1.8246
+HH33   -1.7367   -0.9079   1.716
+C   -1.589   -0.8338   1.8585
+O   -1.5456   -0.7458   1.9326
+N   -1.5306   -0.9516   1.8355
+H   -1.5613   -1.0011   1.753
+CA   -1.4323   -1.0036   1.9285
+HA   -1.4523   -0.9535   2.0232
+CB   -1.4528   -1.1536   1.9475
+HB1   -1.4072   -1.1914   2.0389
+HB2   -1.4099   -1.2008   1.8591
+HB3   -1.5546   -1.1883   1.9654
+C   -1.2943   -0.9511   1.8914
+O   -1.2802   -0.8546   1.8167
+N   -1.1921   -1.0212   1.9408
+H   -1.2008   -1.1194   1.9629
+CA   -1.0574   -0.9712   1.9595
+HA   -1.0534   -0.8904   2.0326
+CB   -0.9822   -1.0882   2.0223
+HB1   -0.974   -1.1813   1.9661
+HB2   -1.0313   -1.118   2.1149
+HB3   -0.8794   -1.0557   2.0384
+C   -0.9952   -0.9177   1.8312
+O   -0.9829   -0.9897   1.7324
+N   -0.9499   -0.7931   1.8473
+H   -0.9674   -0.7459   1.9349
+CA   -0.8857   -0.7188   1.7408
+HA   -0.8523   -0.7853   1.6611
+CB   -0.9939   -0.6324   1.6765
+HB1   -1.0113   -0.5442   1.7382
+HB2   -1.0787   -0.6965   1.6526
+HB3   -0.9628   -0.587   1.5824
+C   -0.7593   -0.6468   1.7854
+O   -0.766   -0.5429   1.8507
+N   -0.6453   -0.7113   1.7596
+H   -0.6646   -0.7944   1.7056
+CA   -0.5119   -0.6927   1.8131
+HA   -0.467   -0.7915   1.8035
+CB   -0.4362   -0.5878   1.732
+HB1   -0.4685   -0.4842   1.7425
+HB2   -0.4359   -0.6227   1.6288
+HB3   -0.3324   -0.5792   1.764
+C   -0.5027   -0.6592   1.9613
+O   -0.4531   -0.7414   2.038
+N   -0.5453   -0.5399   2.0034
+H   -0.5855   -0.4822   1.9309
+CA   -0.5281   -0.4855   2.1366
+HA   -0.5115   -0.5686   2.2052
+CB   -0.4163   -0.3818   2.1419
+HB1   -0.3279   -0.4238   2.094
+HB2   -0.4036   -0.3417   2.2424
+HB3   -0.448   -0.2974   2.0807
+C   -0.6608   -0.426   2.1816
+O   -0.6714   -0.3774   2.294
+N   -0.7685   -0.431   2.1028
+H   -0.754   -0.4842   2.0182
+CA   -0.9045   -0.4025   2.1438
+HA   -0.9042   -0.4044   2.2528
+CB   -0.9437   -0.2635   2.0944
+HB1   -0.8696   -0.1891   2.1236
+HB2   -1.0388   -0.2469   2.145
+HB3   -0.9441   -0.2668   1.9854
+C   -0.9958   -0.5126   2.0917
+O   -0.9507   -0.6247   2.0694
+N   -1.1251   -0.4901   2.0672
+H   -1.1656   -0.3977   2.0709
+CA   -1.2236   -0.5864   2.0224
+HA   -1.1619   -0.6659   1.9804
+CB   -1.2928   -0.6434   2.146
+HB1   -1.3652   -0.7189   2.1153
+HB2   -1.3485   -0.5717   2.2062
+HB3   -1.2123   -0.688   2.2044
+C   -1.3059   -0.5203   1.9128
+O   -1.3462   -0.4054   1.9289
+N   -1.3096   -0.5785   1.7927
+H   -1.3009   -0.6786   1.8032
+CA   -1.3674   -0.5239   1.6715
+HA   -1.4483   -0.4578   1.7027
+CB   -1.2678   -0.4304   1.6035
+HB1   -1.3028   -0.3692   1.5204
+HB2   -1.186   -0.4936   1.5687
+HB3   -1.2284   -0.3595   1.6763
+C   -1.4309   -0.6228   1.5748
+O   -1.5325   -0.5903   1.5137
+N   -1.3812   -0.7462   1.5646
+H   -1.3082   -0.771   1.6299
+CA   -1.4167   -0.8492   1.469
+HA   -1.5173   -0.8236   1.4357
+CB   -1.3122   -0.8398   1.3582
+HB1   -1.2105   -0.8307   1.3963
+HB2   -1.3282   -0.7448   1.3072
+HB3   -1.312   -0.928   1.2941
+C   -1.4251   -0.9857   1.5359
+O   -1.5352   -1.0286   1.5694
+N   -1.3168   -1.0637   1.5358
+H   -1.2321   -1.0164   1.5076
+CA   -1.3208   -1.2027   1.5765
+HA   -1.3976   -1.217   1.6525
+CB   -1.3443   -1.2888   1.4527
+HB1   -1.2606   -1.2752   1.3842
+HB2   -1.4395   -1.2688   1.4035
+HB3   -1.3432   -1.3963   1.4705
+C   -1.1884   -1.2384   1.6427
+O   -1.182   -1.2473   1.7651
+N   -1.0852   -1.2852   1.5721
+H   -1.102   -1.284   1.4725
+CA   -0.9626   -1.3498   1.6142
+HA   -0.9421   -1.3069   1.7123
+CB   -0.979   -1.5004   1.6326
+HB1   -1.0787   -1.5056   1.6763
+HB2   -0.9037   -1.5315   1.7049
+HB3   -0.969   -1.5528   1.5375
+C   -0.8413   -1.3123   1.5302
+O   -0.7807   -1.3908   1.4576
+N   -0.8114   -1.1825   1.5382
+H   -0.8614   -1.1161   1.5955
+CA   -0.6892   -1.1363   1.4755
+HA   -0.6331   -1.2176   1.4293
+CB   -0.7043   -1.0337   1.3636
+HB1   -0.6105   -1.006   1.3155
+HB2   -0.7571   -0.9465   1.4022
+HB3   -0.7592   -1.0899   1.288
+C   -0.6075   -1.0703   1.5857
+O   -0.6343   -0.9589   1.6301
+N   -0.5012   -1.1368   1.6316
+H   -0.4798   -1.229   1.5963
+CH3   -0.4047   -1.081   1.7241
+HH31   -0.3304   -1.1587   1.7419
+HH32   -0.4445   -1.0557   1.8224
+HH33   -0.3512   -0.9954   1.6829
+132
+ 100. 100. 100.
+HH31   -0.5592   -1.1429   2.5904
+CH3   -0.5419   -1.2326   2.531
+HH32   -0.4388   -1.2674   2.5251
+HH33   -0.5949   -1.3115   2.5844
+C   -0.6114   -1.2009   2.3994
+O   -0.5935   -1.2715   2.3004
+N   -0.682   -1.0876   2.3966
+H   -0.6628   -1.047   2.4871
+CA   -0.7687   -1.0263   2.2979
+HA   -0.7506   -1.0538   2.194
+CB   -0.9142   -1.0534   2.3352
+HB1   -0.9275   -1.0746   2.4413
+HB2   -0.956   -1.1352   2.2765
+HB3   -0.9767   -0.9651   2.3219
+C   -0.7532   -0.8757   2.3136
+O   -0.6846   -0.8291   2.4043
+N   -0.8119   -0.7992   2.2213
+H   -0.8752   -0.8525   2.1634
+CA   -0.8132   -0.6547   2.2318
+HA   -0.8265   -0.6267   2.3363
+CB   -0.6851   -0.5914   2.1781
+HB1   -0.6785   -0.5827   2.0697
+HB2   -0.5965   -0.6394   2.2197
+HB3   -0.6798   -0.4912   2.2206
+C   -0.9341   -0.5931   2.1627
+O   -0.9931   -0.6583   2.0768
+N   -0.9657   -0.4689   2.1999
+H   -0.8979   -0.4235   2.2593
+CA   -1.0732   -0.389   2.1444
+HA   -1.1691   -0.4227   2.1836
+CB   -1.0529   -0.2462   2.1942
+HB1   -1.1405   -0.1813   2.1947
+HB2   -0.9764   -0.2078   2.1268
+HB3   -1.0146   -0.2502   2.2962
+C   -1.0823   -0.3966   1.9926
+O   -1.1702   -0.4584   1.9329
+N   -0.9808   -0.342   1.9253
+H   -0.9156   -0.2908   1.983
+CA   -0.959   -0.3466   1.7821
+HA   -1.0356   -0.2812   1.7403
+CB   -0.8216   -0.2912   1.7454
+HB1   -0.809   -0.2708   1.6391
+HB2   -0.744   -0.3625   1.7732
+HB3   -0.8159   -0.1908   1.7875
+C   -0.9673   -0.4845   1.7182
+O   -1.0395   -0.5048   1.6208
+N   -0.8938   -0.5806   1.7746
+H   -0.8289   -0.572   1.8516
+CA   -0.8919   -0.7076   1.7048
+HA   -0.8734   -0.6998   1.5977
+CB   -0.7819   -0.8002   1.7558
+HB1   -0.6806   -0.7632   1.7402
+HB2   -0.7906   -0.9018   1.7173
+HB3   -0.7975   -0.801   1.8637
+C   -1.0239   -0.7834   1.7067
+O   -1.0485   -0.8647   1.6179
+N   -1.1043   -0.766   1.8119
+H   -1.0814   -0.6931   1.878
+CA   -1.239   -0.8175   1.8257
+HA   -1.2443   -0.9218   1.7945
+CB   -1.2723   -0.8194   1.9746
+HB1   -1.3018   -0.7234   2.0169
+HB2   -1.1817   -0.8431   2.0304
+HB3   -1.3585   -0.885   1.9866
+C   -1.3337   -0.741   1.7344
+O   -1.4179   -0.8028   1.6696
+N   -1.3093   -0.6102   1.7228
+H   -1.2381   -0.5659   1.7791
+CA   -1.368   -0.5341   1.6143
+HA   -1.4758   -0.5464   1.6253
+CB   -1.3297   -0.3877   1.6337
+HB1   -1.3757   -0.3318   1.5522
+HB2   -1.2237   -0.3636   1.6261
+HB3   -1.3728   -0.3512   1.7269
+C   -1.3461   -0.5952   1.4767
+O   -1.4427   -0.6224   1.4058
+N   -1.2237   -0.6299   1.436
+H   -1.1504   -0.5995   1.4984
+CA   -1.1788   -0.6889   1.3115
+HA   -1.2413   -0.6585   1.2274
+CB   -1.0424   -0.6259   1.2846
+HB1   -1.0129   -0.6367   1.1803
+HB2   -0.966   -0.6717   1.3475
+HB3   -1.0265   -0.5186   1.295
+C   -1.1775   -0.8411   1.3112
+O   -1.0996   -0.9066   1.2424
+N   -1.2754   -0.8974   1.3824
+H   -1.3323   -0.8375   1.4406
+CA   -1.3116   -1.0374   1.3913
+HA   -1.3866   -1.0325   1.4703
+CB   -1.3849   -1.0819   1.265
+HB1   -1.4758   -1.1402   1.2797
+HB2   -1.3222   -1.1402   1.1976
+HB3   -1.4209   -0.9967   1.2073
+C   -1.2114   -1.1341   1.4527
+O   -1.2495   -1.2007   1.5486
+N   -1.0829   -1.1379   1.4165
+H   -1.0749   -1.0628   1.3495
+CA   -0.9628   -1.2022   1.4659
+HA   -0.9482   -1.2941   1.4092
+CB   -0.8466   -1.114   1.421
+HB1   -0.845   -1.0224   1.48
+HB2   -0.853   -1.0861   1.3158
+HB3   -0.7469   -1.1521   1.4435
+C   -0.9686   -1.2251   1.6163
+O   -0.9338   -1.3299   1.6703
+N   -1.0142   -1.1274   1.695
+H   -1.0349   -1.0453   1.6399
+CA   -1.0366   -1.1216   1.838
+HA   -1.0781   -1.0228   1.8579
+CB   -1.1332   -1.2282   1.889
+HB1   -1.0756   -1.3152   1.9207
+HB2   -1.1998   -1.2512   1.8058
+HB3   -1.1976   -1.1973   1.9713
+C   -0.9086   -1.1185   1.9203
+O   -0.8966   -1.0336   2.0084
+N   -0.8131   -1.2072   1.8915
+H   -0.8236   -1.2535   1.8024
+CA   -0.6929   -1.2243   1.9706
+HA   -0.7125   -1.2471   2.0754
+CB   -0.6397   -1.3622   1.9327
+HB1   -0.5608   -1.3941   2.0009
+HB2   -0.5986   -1.3442   1.8334
+HB3   -0.7104   -1.4451   1.9307
+C   -0.5917   -1.1111   1.9593
+O   -0.5776   -1.0592   1.8488
+N   -0.5241   -1.0743   2.0684
+H   -0.509   -1.1369   2.1462
+CH3   -0.4385   -0.9574   2.0732
+HH31   -0.3708   -0.9639   1.988
+HH32   -0.3793   -0.945   2.1639
+HH33   -0.505   -0.8715   2.0646
+132
+ 100. 100. 100.
+HH31   -0.6449   -0.3264   2.5959
+CH3   -0.6716   -0.2939   2.4953
+HH32   -0.7456   -0.2145   2.506
+HH33   -0.5791   -0.2696   2.4431
+C   -0.7392   -0.4071   2.4194
+O   -0.7815   -0.3904   2.3052
+N   -0.7538   -0.5208   2.4879
+H   -0.6972   -0.516   2.5714
+CA   -0.8043   -0.6521   2.4533
+HA   -0.7293   -0.6956   2.3872
+CB   -0.8009   -0.7386   2.579
+HB1   -0.8432   -0.6853   2.6642
+HB2   -0.6993   -0.7635   2.6094
+HB3   -0.8445   -0.8383   2.5723
+C   -0.9369   -0.6421   2.3793
+O   -0.9428   -0.6916   2.267
+N   -1.0341   -0.5614   2.4226
+H   -1.0261   -0.5349   2.5197
+CA   -1.1588   -0.5343   2.354
+HA   -1.2165   -0.6268   2.3511
+CB   -1.2367   -0.4288   2.432
+HB1   -1.2557   -0.4767   2.528
+HB2   -1.3297   -0.3966   2.3851
+HB3   -1.1755   -0.3408   2.4516
+C   -1.1348   -0.4939   2.2093
+O   -1.2063   -0.5506   2.127
+N   -1.0488   -0.3992   2.1709
+H   -0.9828   -0.3616   2.2374
+CA   -1.0442   -0.3481   2.0353
+HA   -1.1468   -0.3408   1.9994
+CB   -0.9858   -0.2071   2.0364
+HB1   -0.9909   -0.1755   1.9322
+HB2   -0.8784   -0.1975   2.0527
+HB3   -1.0486   -0.1498   2.1047
+C   -0.9694   -0.4411   1.9409
+O   -1.0018   -0.4625   1.8243
+N   -0.8691   -0.5058   2.0006
+H   -0.8683   -0.4884   2.1001
+CA   -0.8028   -0.6254   1.9527
+HA   -0.7498   -0.5842   1.8669
+CB   -0.7011   -0.6673   2.0586
+HB1   -0.7281   -0.6427   2.1614
+HB2   -0.6058   -0.6154   2.0485
+HB3   -0.6785   -0.7738   2.0539
+C   -0.8888   -0.7389   1.899
+O   -0.892   -0.7601   1.778
+N   -0.973   -0.7975   1.9844
+H   -0.9579   -0.7661   2.0792
+CA   -1.0856   -0.8854   1.9602
+HA   -1.044   -0.9809   1.928
+CB   -1.1663   -0.9057   2.0881
+HB1   -1.1033   -0.9396   2.1704
+HB2   -1.2355   -0.9873   2.0673
+HB3   -1.2125   -0.8096   2.1108
+C   -1.1726   -0.8299   1.8482
+O   -1.206   -0.9034   1.7556
+N   -1.2142   -0.7032   1.8543
+H   -1.1937   -0.651   1.9382
+CA   -1.3115   -0.6502   1.7608
+HA   -1.3962   -0.7171   1.7457
+CB   -1.3599   -0.5199   1.8237
+HB1   -1.2787   -0.4472   1.8244
+HB2   -1.4003   -0.531   1.9243
+HB3   -1.4395   -0.4837   1.7585
+C   -1.2606   -0.6192   1.6207
+O   -1.3442   -0.585   1.5374
+N   -1.1318   -0.6444   1.5966
+H   -1.0849   -0.6589   1.6849
+CA   -1.0569   -0.6152   1.4761
+HA   -1.1301   -0.5804   1.4031
+CB   -0.9693   -0.4929   1.5019
+HB1   -0.8944   -0.5191   1.5767
+HB2   -1.0314   -0.4078   1.5299
+HB3   -0.9208   -0.475   1.406
+C   -0.9702   -0.7265   1.4188
+O   -0.9858   -0.7538   1.3
+N   -0.8761   -0.7812   1.496
+H   -0.865   -0.761   1.5943
+CA   -0.7712   -0.8566   1.4302
+HA   -0.8124   -0.9088   1.3438
+CB   -0.672   -0.7455   1.397
+HB1   -0.5754   -0.7805   1.3609
+HB2   -0.6499   -0.6773   1.4792
+HB3   -0.7105   -0.6865   1.3138
+C   -0.7057   -0.9621   1.5181
+O   -0.619   -1.0338   1.4684
+N   -0.7459   -0.9768   1.6445
+H   -0.8223   -0.9193   1.6772
+CA   -0.6955   -1.0817   1.7307
+HA   -0.5932   -1.1058   1.7017
+CB   -0.6949   -1.0396   1.8774
+HB1   -0.6363   -0.9506   1.9004
+HB2   -0.665   -1.1201   1.9446
+HB3   -0.7954   -1.0048   1.9012
+C   -0.7764   -1.209   1.7099
+O   -0.8675   -1.235   1.7881
+N   -0.7564   -1.27   1.5928
+H   -0.6807   -1.2315   1.5382
+CA   -0.8375   -1.3795   1.5435
+HA   -0.7954   -1.4232   1.453
+CB   -0.8438   -1.5017   1.6347
+HB1   -0.7427   -1.5381   1.6532
+HB2   -0.8946   -1.5871   1.59
+HB3   -0.8965   -1.4746   1.7262
+C   -0.9764   -1.338   1.497
+O   -1.0099   -1.3417   1.3788
+N   -1.061   -1.2936   1.5903
+H   -1.0159   -1.2567   1.6728
+CA   -1.1962   -1.2429   1.5782
+HA   -1.2476   -1.322   1.5237
+CB   -1.2634   -1.2285   1.7145
+HB1   -1.2579   -1.3268   1.7613
+HB2   -1.3652   -1.1933   1.6979
+HB3   -1.2147   -1.1504   1.7728
+C   -1.2047   -1.1164   1.494
+O   -1.1053   -1.0448   1.4844
+N   -1.3263   -1.081   1.4517
+H   -1.4055   -1.1352   1.4829
+CA   -1.3593   -0.9461   1.4103
+HA   -1.3   -0.8745   1.4673
+CB   -1.327   -0.9376   1.2614
+HB1   -1.3358   -0.8334   1.2307
+HB2   -1.4081   -0.9757   1.1993
+HB3   -1.2345   -0.9854   1.2291
+C   -1.5074   -0.9215   1.4356
+O   -1.5891   -1.0099   1.4108
+N   -1.5497   -0.8035   1.4817
+H   -1.4829   -0.7281   1.4887
+CH3   -1.6869   -0.7742   1.5179
+HH31   -1.7408   -0.8493   1.5756
+HH32   -1.7479   -0.7858   1.4283
+HH33   -1.6944   -0.6715   1.5538
+132
+ 100. 100. 100.
+HH31   -0.2653   -0.9421   2.3086
+CH3   -0.1905   -0.877   2.2632
+HH32   -0.0909   -0.8975   2.3026
+HH33   -0.1962   -0.8956   2.156
+C   -0.22   -0.7287   2.2802
+O   -0.3078   -0.6879   2.356
+N   -0.1473   -0.6465   2.2042
+H   -0.0709   -0.691   2.1554
+CA   -0.1568   -0.5047   2.1762
+HA   -0.1292   -0.4451   2.2633
+CB   -0.0447   -0.4714   2.0782
+HB1   -0.0278   -0.3637   2.0798
+HB2   -0.068   -0.4942   1.9743
+HB3   0.0542   -0.5072   2.1069
+C   -0.2963   -0.4584   2.1366
+O   -0.3495   -0.3612   2.1898
+N   -0.3622   -0.5341   2.0486
+H   -0.3242   -0.6247   2.0251
+CA   -0.493   -0.5026   1.9948
+HA   -0.5461   -0.4258   2.051
+CB   -0.4663   -0.4449   1.8561
+HB1   -0.4271   -0.3434   1.8616
+HB2   -0.5557   -0.4547   1.7944
+HB3   -0.3872   -0.4956   1.8009
+C   -0.5745   -0.6312   1.9951
+O   -0.5242   -0.7404   1.9695
+N   -0.7051   -0.616   2.018
+H   -0.7501   -0.5259   2.0093
+CA   -0.8036   -0.7221   2.0112
+HA   -0.7789   -0.7865   1.9268
+CB   -0.7935   -0.8145   2.1321
+HB1   -0.8687   -0.8928   2.1215
+HB2   -0.8286   -0.7626   2.2213
+HB3   -0.6912   -0.8516   2.1376
+C   -0.9454   -0.671   1.9903
+O   -0.978   -0.5607   2.0338
+N   -1.0361   -0.7539   1.9381
+H   -1.0063   -0.8427   1.9004
+CA   -1.1775   -0.7237   1.9279
+HA   -1.2113   -0.6778   2.0208
+CB   -1.2196   -0.6178   1.8263
+HB1   -1.1828   -0.5176   1.8485
+HB2   -1.3266   -0.5982   1.8196
+HB3   -1.1777   -0.6514   1.7315
+C   -1.26   -0.8478   1.8971
+O   -1.2037   -0.9351   1.8315
+N   -1.3797   -0.8607   1.9548
+H   -1.4218   -0.7775   1.9937
+CA   -1.4729   -0.9681   1.9272
+HA   -1.4508   -1.0055   1.8272
+CB   -1.4509   -1.0869   2.0205
+HB1   -1.4671   -1.0678   2.1266
+HB2   -1.3486   -1.1193   2.0011
+HB3   -1.5167   -1.1708   1.9978
+C   -1.6154   -0.9147   1.9286
+O   -1.6481   -0.8165   1.995
+N   -1.6977   -0.9804   1.8467
+H   -1.6504   -1.0476   1.7879
+CA   -1.8218   -0.9465   1.7799
+HA   -1.8408   -1.0393   1.726
+CB   -1.936   -0.9421   1.881
+HB1   -1.9165   -1.0118   1.9625
+HB2   -2.0277   -0.9721   1.8302
+HB3   -1.9479   -0.8426   1.9238
+C   -1.8126   -0.8356   1.676
+O   -1.8694   -0.8509   1.5681
+N   -1.7461   -0.7243   1.7078
+H   -1.7179   -0.717   1.8045
+CA   -1.713   -0.6176   1.6155
+HA   -1.7987   -0.5979   1.551
+CB   -1.6872   -0.4861   1.6883
+HB1   -1.7691   -0.4558   1.7536
+HB2   -1.6658   -0.4073   1.6161
+HB3   -1.6046   -0.5036   1.7573
+C   -1.5984   -0.6671   1.5283
+O   -1.4831   -0.6361   1.5572
+N   -1.6294   -0.7577   1.4353
+H   -1.728   -0.7794   1.4353
+CA   -1.5433   -0.86   1.3794
+HA   -1.603   -0.9342   1.3263
+CB   -1.4514   -0.8034   1.2715
+HB1   -1.3634   -0.7576   1.3166
+HB2   -1.5029   -0.7385   1.2007
+HB3   -1.4088   -0.8858   1.2143
+C   -1.4821   -0.951   1.485
+O   -1.537   -0.965   1.5941
+N   -1.3667   -1.0123   1.4578
+H   -1.3291   -1.0085   1.3641
+CA   -1.2943   -1.1044   1.5431
+HA   -1.3009   -1.0959   1.6516
+CB   -1.3581   -1.239   1.5098
+HB1   -1.3494   -1.2527   1.402
+HB2   -1.465   -1.241   1.5312
+HB3   -1.3126   -1.3233   1.5616
+C   -1.1468   -1.0948   1.507
+O   -1.1064   -1.138   1.3993
+N   -1.0673   -1.0367   1.5972
+H   -1.1079   -1.0215   1.6884
+CA   -0.9298   -0.9997   1.5704
+HA   -0.8947   -1.0647   1.4902
+CB   -0.9315   -0.8584   1.5126
+HB1   -0.8286   -0.8252   1.4989
+HB2   -0.9746   -0.7933   1.5886
+HB3   -0.9937   -0.8474   1.4238
+C   -0.8419   -1.0082   1.6943
+O   -0.891   -0.9925   1.8059
+N   -0.7108   -1.0303   1.6814
+H   -0.6714   -1.0518   1.5909
+CA   -0.6163   -1.022   1.7909
+HA   -0.6483   -0.9358   1.8495
+CB   -0.6119   -1.1464   1.8791
+HB1   -0.6914   -1.1508   1.9536
+HB2   -0.5304   -1.1387   1.951
+HB3   -0.617   -1.237   1.8187
+C   -0.4713   -1.0088   1.7467
+O   -0.4382   -1.0734   1.6475
+N   -0.3904   -0.9239   1.8105
+H   -0.4214   -0.8583   1.8808
+CA   -0.2622   -0.8872   1.7539
+HA   -0.2148   -0.9759   1.7117
+CB   -0.2879   -0.7752   1.6535
+HB1   -0.2987   -0.6737   1.6917
+HB2   -0.3746   -0.8021   1.5931
+HB3   -0.2039   -0.7718   1.5841
+C   -0.1695   -0.8363   1.8634
+O   -0.204   -0.76   1.9533
+N   -0.0419   -0.8706   1.8442
+H   -0.0262   -0.9322   1.7658
+CH3   0.0703   -0.8364   1.9293
+HH31   0.1379   -0.7762   1.8685
+HH32   0.1139   -0.9169   1.9884
+HH33   0.0418   -0.7708   2.0115
+132
+ 100. 100. 100.
+HH31   -1.2239   -0.7009   1.5699
+CH3   -1.2108   -0.7999   1.5262
+HH32   -1.288   -0.872   1.5531
+HH33   -1.2102   -0.7856   1.4182
+C   -1.0763   -0.8566   1.5693
+O   -1.0359   -0.96   1.5166
+N   -0.9963   -0.794   1.656
+H   -1.0477   -0.715   1.6923
+CA   -0.8549   -0.8137   1.6806
+HA   -0.8296   -0.9001   1.6192
+CB   -0.7726   -0.6947   1.6322
+HB1   -0.8008   -0.6115   1.6968
+HB2   -0.803   -0.6695   1.5307
+HB3   -0.6666   -0.7198   1.6292
+C   -0.839   -0.8503   1.8275
+O   -0.7608   -0.7888   1.8996
+N   -0.9084   -0.9556   1.8714
+H   -0.9842   -0.9968   1.8188
+CA   -0.9159   -0.9945   2.0107
+HA   -0.9925   -1.0719   2.0167
+CB   -0.7822   -1.0576   2.0485
+HB1   -0.7469   -1.14   1.9864
+HB2   -0.799   -1.1018   2.1467
+HB3   -0.7002   -0.9859   2.0461
+C   -0.9705   -0.8934   2.1106
+O   -1.074   -0.915   2.1732
+N   -0.8791   -0.8014   2.1423
+H   -0.8074   -0.7994   2.0711
+CA   -0.8974   -0.6885   2.2313
+HA   -0.9957   -0.6853   2.2781
+CB   -0.8008   -0.7119   2.3471
+HB1   -0.7865   -0.6217   2.4066
+HB2   -0.702   -0.744   2.3141
+HB3   -0.8434   -0.7839   2.417
+C   -0.8732   -0.553   2.1662
+O   -0.9262   -0.4517   2.2111
+N   -0.7962   -0.546   2.0573
+H   -0.7921   -0.6314   2.0037
+CA   -0.7219   -0.4283   2.0171
+HA   -0.6582   -0.3971   2.0998
+CB   -0.6171   -0.4829   1.9205
+HB1   -0.5449   -0.5382   1.9807
+HB2   -0.5633   -0.3969   1.8805
+HB3   -0.6484   -0.5463   1.8376
+C   -0.814   -0.3233   1.9566
+O   -0.8294   -0.3157   1.8349
+N   -0.8858   -0.2427   2.0352
+H   -0.8797   -0.2552   2.1353
+CA   -0.9908   -0.1495   1.9994
+HA   -1.021   -0.0972   2.0901
+CB   -0.9492   -0.0438   1.8976
+HB1   -0.9209   -0.097   1.8067
+HB2   -0.8638   0.0079   1.9415
+HB3   -1.0367   0.0181   1.8778
+C   -1.1148   -0.2228   1.9502
+O   -1.2267   -0.1861   1.9855
+N   -1.0998   -0.3333   1.8768
+H   -1.0062   -0.3519   1.8438
+CA   -1.2061   -0.4138   1.8201
+HA   -1.304   -0.366   1.824
+CB   -1.1611   -0.4269   1.6749
+HB1   -1.082   -0.4983   1.6517
+HB2   -1.1304   -0.3341   1.6267
+HB3   -1.2406   -0.4605   1.6083
+C   -1.2125   -0.5487   1.8903
+O   -1.135   -0.6355   1.8508
+N   -1.2974   -0.5681   1.9915
+H   -1.3575   -0.4893   2.0108
+CA   -1.2946   -0.6711   2.0933
+HA   -1.1968   -0.7191   2.0958
+CB   -1.3129   -0.6032   2.2288
+HB1   -1.4174   -0.5722   2.2283
+HB2   -1.2465   -0.5168   2.2296
+HB3   -1.2824   -0.674   2.3059
+C   -1.3939   -0.7794   2.0537
+O   -1.5057   -0.7839   2.1046
+N   -1.3487   -0.8608   1.958
+H   -1.2591   -0.8373   1.9176
+CA   -1.399   -0.9903   1.9169
+HA   -1.414   -1.0504   2.0066
+CB   -1.5363   -0.9721   1.8528
+HB1   -1.6074   -0.9372   1.9277
+HB2   -1.5738   -1.0707   1.8256
+HB3   -1.536   -0.9078   1.7648
+C   -1.2897   -1.0583   1.8356
+O   -1.1732   -1.0194   1.8313
+N   -1.3337   -1.1636   1.7663
+H   -1.4302   -1.1871   1.7481
+CA   -1.243   -1.2461   1.689
+HA   -1.1411   -1.2078   1.6951
+CB   -1.2404   -1.3839   1.7545
+HB1   -1.1857   -1.3962   1.848
+HB2   -1.1909   -1.4523   1.6855
+HB3   -1.3392   -1.4273   1.7699
+C   -1.2857   -1.2474   1.5429
+O   -1.3941   -1.2972   1.5136
+N   -1.1947   -1.1995   1.4578
+H   -1.1201   -1.1429   1.4957
+CA   -1.1939   -1.2281   1.3158
+HA   -1.2232   -1.3326   1.3056
+CB   -1.2899   -1.1352   1.2419
+HB1   -1.3924   -1.1663   1.2625
+HB2   -1.2639   -1.1322   1.1361
+HB3   -1.2805   -1.0318   1.275
+C   -1.0494   -1.2147   1.27
+O   -0.9972   -1.3178   1.2283
+N   -0.9942   -1.0932   1.2667
+H   -1.0512   -1.0256   1.3156
+CA   -0.8559   -1.0635   1.2354
+HA   -0.833   -1.082   1.1304
+CB   -0.825   -0.9147   1.2495
+HB1   -0.8176   -0.8861   1.3544
+HB2   -0.8947   -0.846   1.2013
+HB3   -0.732   -0.8794   1.205
+C   -0.7565   -1.1355   1.3254
+O   -0.6523   -1.18   1.2777
+N   -0.791   -1.1463   1.4539
+H   -0.8788   -1.1063   1.4837
+CA   -0.7053   -1.188   1.5631
+HA   -0.7558   -1.1549   1.6538
+CB   -0.7088   -1.3405   1.5673
+HB1   -0.6895   -1.3826   1.4687
+HB2   -0.8005   -1.3758   1.6146
+HB3   -0.6285   -1.3698   1.635
+C   -0.5715   -1.1164   1.5513
+O   -0.5633   -0.9941   1.5606
+N   -0.4633   -1.1938   1.5401
+H   -0.4859   -1.2913   1.5264
+CH3   -0.3305   -1.1365   1.5307
+HH31   -0.2957   -1.1212   1.4286
+HH32   -0.2625   -1.215   1.5637
+HH33   -0.3265   -1.0511   1.5983
+132
+ 100. 100. 100.
+HH31   -0.3261   -0.9209   2.604
+CH3   -0.4035   -0.8476   2.5812
+HH32   -0.4821   -0.8483   2.6568
+HH33   -0.3666   -0.745   2.5788
+C   -0.4703   -0.8799   2.4483
+O   -0.4088   -0.9335   2.3565
+N   -0.603   -0.8656   2.4428
+H   -0.638   -0.8295   2.5304
+CA   -0.6786   -0.8683   2.3193
+HA   -0.6515   -0.9513   2.2541
+CB   -0.8269   -0.8911   2.3474
+HB1   -0.8814   -0.8421   2.2667
+HB2   -0.8619   -0.8535   2.4435
+HB3   -0.8508   -0.9971   2.3395
+C   -0.6534   -0.7362   2.248
+O   -0.6682   -0.6293   2.3068
+N   -0.6399   -0.7401   2.1153
+H   -0.6256   -0.8329   2.0779
+CA   -0.6371   -0.6295   2.0217
+HA   -0.5745   -0.5545   2.0701
+CB   -0.5637   -0.672   1.8949
+HB1   -0.5957   -0.77   1.8594
+HB2   -0.4581   -0.6697   1.9217
+HB3   -0.5723   -0.6006   1.813
+C   -0.7689   -0.559   1.9929
+O   -0.8252   -0.563   1.8838
+N   -0.8238   -0.4981   2.0983
+H   -0.7853   -0.5286   2.1865
+CA   -0.9306   -0.4002   2.0943
+HA   -0.9666   -0.4077   2.1969
+CB   -0.8667   -0.2626   2.0778
+HB1   -0.8175   -0.2653   1.9806
+HB2   -0.7899   -0.2485   2.1538
+HB3   -0.9351   -0.179   2.0924
+C   -1.0507   -0.4402   2.0099
+O   -1.1158   -0.5432   2.0262
+N   -1.0849   -0.3506   1.917
+H   -1.047   -0.2574   1.9258
+CA   -1.2002   -0.3669   1.8308
+HA   -1.292   -0.3721   1.8894
+CB   -1.2065   -0.2349   1.7546
+HB1   -1.2202   -0.1627   1.8351
+HB2   -1.2916   -0.2377   1.6866
+HB3   -1.1148   -0.2141   1.6995
+C   -1.1903   -0.4875   1.7385
+O   -1.2856   -0.5623   1.7178
+N   -1.0754   -0.4966   1.671
+H   -1.0109   -0.4264   1.7043
+CA   -1.0321   -0.6116   1.5942
+HA   -1.0918   -0.61   1.503
+CB   -0.8849   -0.593   1.5585
+HB1   -0.8598   -0.487   1.5575
+HB2   -0.876   -0.633   1.4575
+HB3   -0.8187   -0.6523   1.6216
+C   -1.0466   -0.7491   1.6577
+O   -1.0863   -0.8445   1.5911
+N   -1.0096   -0.7531   1.7859
+H   -0.9655   -0.6695   1.8216
+CA   -1.0364   -0.8705   1.8665
+HA   -1.0114   -0.9625   1.8137
+CB   -0.938   -0.8632   1.9829
+HB1   -0.8378   -0.8576   1.9402
+HB2   -0.9398   -0.9463   2.0534
+HB3   -0.9572   -0.7704   2.0368
+C   -1.1807   -0.8877   1.912
+O   -1.2342   -0.9984   1.9107
+N   -1.2404   -0.7796   1.9626
+H   -1.1945   -0.6896   1.9644
+CA   -1.3802   -0.7836   2.0003
+HA   -1.3871   -0.8624   2.0753
+CB   -1.4131   -0.6506   2.0675
+HB1   -1.3429   -0.624   2.1465
+HB2   -1.5109   -0.6512   2.1157
+HB3   -1.4119   -0.5722   1.9917
+C   -1.4725   -0.8246   1.8864
+O   -1.5774   -0.8822   1.9143
+N   -1.4367   -0.7924   1.7619
+H   -1.3697   -0.7179   1.749
+CA   -1.5131   -0.8392   1.648
+HA   -1.6159   -0.8533   1.6814
+CB   -1.5166   -0.7208   1.5519
+HB1   -1.5685   -0.6462   1.6121
+HB2   -1.5726   -0.7551   1.4649
+HB3   -1.4112   -0.7043   1.5296
+C   -1.4528   -0.9648   1.5868
+O   -1.5065   -1.0256   1.4944
+N   -1.3388   -1.0148   1.6352
+H   -1.301   -0.9832   1.7234
+CA   -1.2819   -1.141   1.5924
+HA   -1.1927   -1.1435   1.655
+CB   -1.3661   -1.2585   1.6412
+HB1   -1.454   -1.2464   1.5779
+HB2   -1.4021   -1.2484   1.7436
+HB3   -1.3131   -1.3522   1.6235
+C   -1.2292   -1.1539   1.4502
+O   -1.2395   -1.2542   1.3799
+N   -1.1403   -1.059   1.4197
+H   -1.1307   -0.991   1.4938
+CA   -1.0533   -1.0616   1.3039
+HA   -1.0911   -1.1347   1.2325
+CB   -1.0498   -0.9207   1.2453
+HB1   -1.0085   -0.9324   1.1451
+HB2   -0.9864   -0.861   1.3109
+HB3   -1.1512   -0.8855   1.2263
+C   -0.9109   -1.1019   1.3394
+O   -0.8469   -1.1799   1.2692
+N   -0.8551   -1.0443   1.4461
+H   -0.9109   -0.9771   1.4967
+CA   -0.7123   -1.0525   1.4694
+HA   -0.6697   -1.1441   1.4282
+CB   -0.6486   -0.9311   1.4023
+HB1   -0.5412   -0.9455   1.4138
+HB2   -0.6759   -0.8361   1.4482
+HB3   -0.6791   -0.9394   1.298
+C   -0.7002   -1.0493   1.6211
+O   -0.6918   -0.9428   1.6817
+N   -0.722   -1.1631   1.6875
+H   -0.7248   -1.2526   1.6409
+CA   -0.7321   -1.1686   1.8319
+HA   -0.8301   -1.1297   1.8597
+CB   -0.7345   -1.3149   1.8753
+HB1   -0.6389   -1.3639   1.8566
+HB2   -0.8263   -1.366   1.8462
+HB3   -0.7422   -1.3204   1.9839
+C   -0.631   -1.0955   1.9191
+O   -0.6712   -1.0368   2.0193
+N   -0.5013   -1.1065   1.8892
+H   -0.4728   -1.155   1.8053
+CH3   -0.3883   -1.0506   1.9605
+HH31   -0.2998   -1.1048   1.927
+HH32   -0.4204   -1.0606   2.0642
+HH33   -0.3665   -0.9463   1.9372
+132
+ 100. 100. 100.
+HH31   -0.2637   -1.191   1.743
+CH3   -0.3635   -1.1482   1.7519
+HH32   -0.3546   -1.057   1.693
+HH33   -0.4262   -1.2246   1.7059
+C   -0.4201   -1.1295   1.8919
+O   -0.4586   -1.2241   1.9602
+N   -0.4227   -1.0029   1.9343
+H   -0.4181   -0.9332   1.8614
+CA   -0.438   -0.9465   2.0669
+HA   -0.4695   -1.0162   2.1445
+CB   -0.2986   -0.8943   2.1008
+HB1   -0.2653   -0.824   2.0245
+HB2   -0.2259   -0.9754   2.0965
+HB3   -0.2968   -0.838   2.1941
+C   -0.5398   -0.8336   2.0755
+O   -0.6471   -0.8507   2.1329
+N   -0.5097   -0.7196   2.0129
+H   -0.4215   -0.712   1.9643
+CA   -0.5984   -0.6051   2.0082
+HA   -0.642   -0.5996   2.108
+CB   -0.5265   -0.4755   1.9718
+HB1   -0.5971   -0.3925   1.9717
+HB2   -0.4895   -0.4935   1.8708
+HB3   -0.4388   -0.4555   2.0334
+C   -0.7123   -0.6318   1.911
+O   -0.7055   -0.594   1.7942
+N   -0.8187   -0.682   1.9742
+H   -0.8167   -0.7227   2.0666
+CA   -0.9521   -0.6751   1.9182
+HA   -0.9615   -0.7293   1.824
+CB   -1.0504   -0.7354   2.0181
+HB1   -1.1534   -0.7336   1.9825
+HB2   -1.0653   -0.695   2.1182
+HB3   -1.0279   -0.842   2.023
+C   -0.9955   -0.532   1.89
+O   -1.0108   -0.4464   1.977
+N   -1.0067   -0.5052   1.7597
+H   -0.9631   -0.5624   1.6888
+CA   -1.0814   -0.3923   1.708
+HA   -1.0488   -0.3106   1.7724
+CB   -1.0611   -0.3566   1.561
+HB1   -1.0679   -0.448   1.5019
+HB2   -0.9601   -0.3207   1.5413
+HB3   -1.1181   -0.2705   1.5264
+C   -1.2309   -0.4053   1.7339
+O   -1.3091   -0.4413   1.6461
+N   -1.2709   -0.3939   1.8607
+H   -1.1957   -0.3744   1.9253
+CA   -1.3988   -0.4327   1.9166
+HA   -1.3841   -0.4093   2.022
+CB   -1.5088   -0.3402   1.8654
+HB1   -1.5338   -0.3638   1.7619
+HB2   -1.4835   -0.2342   1.8684
+HB3   -1.5985   -0.3465   1.9271
+C   -1.4441   -0.5774   1.9033
+O   -1.4503   -0.6482   2.0036
+N   -1.4715   -0.6186   1.7793
+H   -1.4626   -0.5372   1.7201
+CA   -1.5071   -0.7513   1.7333
+HA   -1.6151   -0.7619   1.7436
+CB   -1.4759   -0.7411   1.5843
+HB1   -1.4939   -0.8247   1.5167
+HB2   -1.3747   -0.71   1.5582
+HB3   -1.5458   -0.6647   1.5504
+C   -1.4497   -0.8668   1.8141
+O   -1.3465   -0.9203   1.774
+N   -1.5177   -0.9177   1.9171
+H   -1.5989   -0.8637   1.9433
+CA   -1.465   -0.9982   2.0255
+HA   -1.397   -0.9276   2.0733
+CB   -1.5768   -1.0336   2.1232
+HB1   -1.6022   -0.9401   2.1732
+HB2   -1.543   -1.094   2.2074
+HB3   -1.6595   -1.0806   2.07
+C   -1.3934   -1.1253   1.9822
+O   -1.4595   -1.2193   1.9385
+N   -1.2601   -1.1288   1.9875
+H   -1.2104   -1.0473   2.0205
+CA   -1.1698   -1.2192   1.9191
+HA   -1.0727   -1.1817   1.9515
+CB   -1.1819   -1.3571   1.9835
+HB1   -1.1022   -1.4207   1.945
+HB2   -1.2806   -1.4028   1.9771
+HB3   -1.1731   -1.3605   2.0921
+C   -1.171   -1.2239   1.767
+O   -1.0654   -1.2244   1.7041
+N   -1.2854   -1.1963   1.7039
+H   -1.366   -1.2013   1.7645
+CA   -1.3028   -1.1791   1.561
+HA   -1.2884   -1.2749   1.511
+CB   -1.4469   -1.1354   1.5358
+HB1   -1.4468   -1.0862   1.4385
+HB2   -1.4751   -1.0673   1.616
+HB3   -1.5196   -1.2162   1.5277
+C   -1.2077   -1.0894   1.4832
+O   -1.1786   -1.1077   1.3652
+N   -1.1529   -0.9861   1.5476
+H   -1.1715   -0.9727   1.646
+CA   -1.0537   -0.8991   1.4876
+HA   -1.0039   -0.9588   1.4112
+CB   -1.1205   -0.7783   1.4226
+HB1   -1.216   -0.8125   1.3828
+HB2   -1.0611   -0.7277   1.3465
+HB3   -1.1309   -0.6985   1.4961
+C   -0.9389   -0.8708   1.5834
+O   -0.8899   -0.7582   1.5813
+N   -0.8944   -0.9657   1.6662
+H   -0.9364   -1.0561   1.65
+CA   -0.7687   -0.97   1.7381
+HA   -0.7754   -0.8936   1.8156
+CB   -0.7537   -1.1028   1.8118
+HB1   -0.8511   -1.1364   1.8473
+HB2   -0.6935   -1.076   1.8987
+HB3   -0.7012   -1.1769   1.7514
+C   -0.6498   -0.9403   1.6478
+O   -0.6081   -1.0351   1.5816
+N   -0.606   -0.8142   1.6465
+H   -0.6529   -0.7435   1.7012
+CA   -0.5186   -0.7611   1.5438
+HA   -0.4936   -0.8404   1.4733
+CB   -0.5865   -0.65   1.4641
+HB1   -0.6603   -0.6985   1.4002
+HB2   -0.518   -0.5912   1.4031
+HB3   -0.6215   -0.5891   1.5475
+C   -0.3829   -0.7252   1.6026
+O   -0.3638   -0.7477   1.7219
+N   -0.2854   -0.6879   1.5193
+H   -0.2984   -0.6733   1.4203
+CH3   -0.1566   -0.6516   1.575
+HH31   -0.1214   -0.7166   1.6551
+HH32   -0.1629   -0.5541   1.6234
+HH33   -0.0803   -0.6477   1.4973
+132
+ 100. 100. 100.
+HH31   -0.6273   -0.5386   2.1838
+CH3   -0.6973   -0.6222   2.1825
+HH32   -0.703   -0.6627   2.0815
+HH33   -0.6673   -0.7042   2.2477
+C   -0.8385   -0.5779   2.218
+O   -0.873   -0.4627   2.1925
+N   -0.9174   -0.667   2.2784
+H   -0.8874   -0.7633   2.2828
+CA   -1.0496   -0.6326   2.3269
+HA   -1.1041   -0.5873   2.2441
+CB   -1.1275   -0.7572   2.3682
+HB1   -1.0867   -0.8416   2.3125
+HB2   -1.231   -0.7463   2.336
+HB3   -1.12   -0.7784   2.4748
+C   -1.0443   -0.5283   2.4376
+O   -1.1316   -0.4423   2.447
+N   -0.9609   -0.5398   2.5412
+H   -0.9109   -0.6273   2.5349
+CA   -0.9534   -0.4466   2.6518
+HA   -1.0489   -0.4026   2.6808
+CB   -0.9081   -0.5272   2.7732
+HB1   -0.82   -0.5889   2.7552
+HB2   -0.9921   -0.5864   2.8095
+HB3   -0.8839   -0.4623   2.8573
+C   -0.8648   -0.3285   2.6146
+O   -0.7571   -0.3039   2.6685
+N   -0.9098   -0.2681   2.5045
+H   -0.9986   -0.3003   2.4687
+CA   -0.8395   -0.1677   2.4272
+HA   -0.8139   -0.0844   2.4927
+CB   -0.7067   -0.2222   2.3754
+HB1   -0.7279   -0.3188   2.3295
+HB2   -0.6285   -0.2377   2.4498
+HB3   -0.6619   -0.1508   2.3063
+C   -0.9372   -0.1133   2.3239
+O   -0.9933   -0.0062   2.346
+N   -0.9616   -0.1887   2.2165
+H   -0.9302   -0.2846   2.2198
+CA   -1.0352   -0.1497   2.0979
+HA   -1.1016   -0.0693   2.1296
+CB   -0.9289   -0.1017   1.9995
+HB1   -0.8834   -0.1892   1.953
+HB2   -0.8616   -0.0289   2.0449
+HB3   -0.9703   -0.0497   1.9131
+C   -1.1344   -0.2572   2.0561
+O   -1.2541   -0.2354   2.0736
+N   -1.0892   -0.3756   2.0141
+H   -0.991   -0.396   2.0019
+CA   -1.1733   -0.4872   1.9757
+HA   -1.2476   -0.5122   2.0515
+CB   -1.2502   -0.4487   1.8496
+HB1   -1.3045   -0.3553   1.8641
+HB2   -1.3196   -0.5255   1.8152
+HB3   -1.1778   -0.4329   1.7697
+C   -1.0856   -0.6055   1.9373
+O   -0.9662   -0.5905   1.9123
+N   -1.1481   -0.7235   1.9381
+H   -1.2473   -0.7223   1.9565
+CA   -1.0897   -0.8471   1.8899
+HA   -0.9885   -0.8584   1.9286
+CB   -1.1719   -0.9611   1.9494
+HB1   -1.2756   -0.944   1.9202
+HB2   -1.1707   -0.9564   2.0583
+HB3   -1.1446   -1.0634   1.9238
+C   -1.0834   -0.8469   1.7378
+O   -1.1354   -0.9399   1.6766
+N   -1.0102   -0.7576   1.6707
+H   -0.9737   -0.6845   1.73
+CA   -1.0193   -0.7306   1.5286
+HA   -1.1225   -0.7046   1.5048
+CB   -0.9479   -0.5997   1.4962
+HB1   -0.842   -0.5957   1.5216
+HB2   -1.0067   -0.5281   1.5536
+HB3   -0.9622   -0.5826   1.3895
+C   -0.9694   -0.8413   1.4368
+O   -1.0441   -0.9133   1.371
+N   -0.8379   -0.8633   1.4304
+H   -0.7638   -0.8141   1.4783
+CA   -0.7778   -0.9822   1.3734
+HA   -0.7956   -0.9722   1.2663
+CB   -0.6268   -0.969   1.3906
+HB1   -0.5655   -1.0524   1.3563
+HB2   -0.6007   -0.9561   1.4956
+HB3   -0.5859   -0.8874   1.3309
+C   -0.8356   -1.1135   1.4243
+O   -0.8497   -1.206   1.3446
+N   -0.8677   -1.1272   1.5532
+H   -0.848   -1.0541   1.62
+CA   -0.9111   -1.2541   1.6079
+HA   -0.8316   -1.3271   1.5925
+CB   -0.9227   -1.2433   1.7597
+HB1   -0.9663   -1.3345   1.8004
+HB2   -1.0039   -1.1737   1.7809
+HB3   -0.8299   -1.2008   1.7978
+C   -1.0426   -1.3057   1.5512
+O   -1.0599   -1.4173   1.5026
+N   -1.1411   -1.216   1.543
+H   -1.1328   -1.1277   1.5914
+CA   -1.2738   -1.2403   1.4902
+HA   -1.3137   -1.3313   1.535
+CB   -1.3597   -1.1237   1.5385
+HB1   -1.3433   -1.1114   1.6455
+HB2   -1.4618   -1.1565   1.5189
+HB3   -1.348   -1.0373   1.4731
+C   -1.2747   -1.2495   1.3383
+O   -1.3512   -1.3262   1.2802
+N   -1.1922   -1.1707   1.269
+H   -1.1237   -1.1077   1.3083
+CA   -1.1513   -1.1982   1.1327
+HA   -1.2372   -1.176   1.0693
+CB   -1.0416   -1.1019   1.0881
+HB1   -1.034   -1.1113   0.9798
+HB2   -0.9443   -1.1358   1.1235
+HB3   -1.0724   -1.0009   1.1152
+C   -1.0894   -1.3328   1.098
+O   -1.1352   -1.3977   1.0042
+N   -0.9896   -1.387   1.1682
+H   -0.9408   -1.3202   1.226
+CA   -0.9417   -1.5219   1.1456
+HA   -0.9183   -1.533   1.0397
+CB   -0.8119   -1.5322   1.2252
+HB1   -0.7397   -1.4552   1.1982
+HB2   -0.7645   -1.6289   1.2085
+HB3   -0.8257   -1.5162   1.3322
+C   -1.0474   -1.6237   1.1859
+O   -1.0773   -1.7205   1.1162
+N   -1.0886   -1.6161   1.3126
+H   -1.0569   -1.5344   1.3629
+CH3   -1.1572   -1.7212   1.385
+HH31   -1.195   -1.794   1.3133
+HH32   -1.2449   -1.6718   1.4269
+HH33   -1.087   -1.7662   1.4552
+132
+ 100. 100. 100.
+HH31   -0.2903   -0.4936   2.2511
+CH3   -0.3554   -0.4221   2.3013
+HH32   -0.3134   -0.3702   2.3875
+HH33   -0.3845   -0.3471   2.2278
+C   -0.4693   -0.5062   2.3572
+O   -0.4404   -0.6134   2.4099
+N   -0.5902   -0.4497   2.3617
+H   -0.606   -0.3656   2.3079
+CA   -0.7023   -0.4967   2.4405
+HA   -0.6978   -0.6055   2.4363
+CB   -0.6758   -0.4641   2.5872
+HB1   -0.5739   -0.4911   2.6149
+HB2   -0.7353   -0.5343   2.6456
+HB3   -0.6909   -0.3588   2.611
+C   -0.8361   -0.4435   2.3912
+O   -0.8479   -0.4099   2.2736
+N   -0.9318   -0.4365   2.484
+H   -0.9173   -0.4698   2.5783
+CA   -1.0652   -0.3821   2.4689
+HA   -1.1217   -0.4317   2.5479
+CB   -1.0601   -0.2317   2.494
+HB1   -1.1624   -0.1962   2.4817
+HB2   -0.9933   -0.1823   2.4235
+HB3   -1.0219   -0.2109   2.594
+C   -1.1273   -0.4334   2.3397
+O   -1.146   -0.5518   2.3125
+N   -1.1584   -0.338   2.2517
+H   -1.1465   -0.2436   2.2858
+CA   -1.2114   -0.361   2.1188
+HA   -1.2996   -0.4233   2.1335
+CB   -1.2354   -0.2218   2.0611
+HB1   -1.2804   -0.2439   1.9642
+HB2   -1.1446   -0.1632   2.0471
+HB3   -1.2965   -0.1578   2.1247
+C   -1.1097   -0.4227   2.0238
+O   -1.145   -0.4982   1.9335
+N   -0.983   -0.3817   2.0324
+H   -0.9502   -0.3307   2.1133
+CA   -0.8819   -0.4197   1.9358
+HA   -0.9196   -0.3863   1.8391
+CB   -0.7542   -0.337   1.9474
+HB1   -0.6826   -0.3634   1.8695
+HB2   -0.7092   -0.3472   2.0461
+HB3   -0.7687   -0.2325   1.92
+C   -0.8642   -0.5708   1.9317
+O   -0.8759   -0.627   1.8231
+N   -0.8504   -0.6334   2.0489
+H   -0.8457   -0.5752   2.1313
+CA   -0.8501   -0.7758   2.0754
+HA   -0.7596   -0.8264   2.0419
+CB   -0.8502   -0.8017   2.2258
+HB1   -0.8422   -0.9104   2.2284
+HB2   -0.9411   -0.7669   2.2749
+HB3   -0.7644   -0.7542   2.2734
+C   -0.9644   -0.8426   2.0003
+O   -0.9443   -0.9298   1.9161
+N   -1.088   -0.8017   2.0301
+H   -1.0928   -0.7245   2.0951
+CA   -1.2132   -0.8486   1.9741
+HA   -1.2101   -0.9541   2.0013
+CB   -1.3285   -0.7762   2.043
+HB1   -1.3551   -0.817   2.1405
+HB2   -1.4177   -0.7965   1.9837
+HB3   -1.3135   -0.6683   2.0477
+C   -1.2179   -0.8401   1.8222
+O   -1.2545   -0.938   1.7575
+N   -1.1825   -0.7259   1.7628
+H   -1.1632   -0.6471   1.823
+CA   -1.1576   -0.7141   1.6206
+HA   -1.252   -0.7467   1.5768
+CB   -1.1186   -0.5684   1.5976
+HB1   -1.1223   -0.5491   1.4903
+HB2   -1.0201   -0.5462   1.6385
+HB3   -1.1878   -0.5004   1.6472
+C   -1.0519   -0.8129   1.5735
+O   -1.0699   -0.8821   1.4735
+N   -0.9422   -0.8269   1.6483
+H   -0.9334   -0.7637   1.7266
+CA   -0.8342   -0.9176   1.615
+HA   -0.797   -0.897   1.5146
+CB   -0.7092   -0.9012   1.701
+HB1   -0.6274   -0.946   1.6446
+HB2   -0.7271   -0.9402   1.8012
+HB3   -0.688   -0.7949   1.7123
+C   -0.8863   -1.0605   1.6093
+O   -0.8634   -1.1312   1.5114
+N   -0.9608   -1.1038   1.7113
+H   -0.9734   -1.0496   1.7956
+CA   -1.0241   -1.2339   1.7036
+HA   -0.9468   -1.3089   1.6868
+CB   -1.0865   -1.2775   1.8358
+HB1   -1.0134   -1.289   1.9159
+HB2   -1.1333   -1.3758   1.83
+HB3   -1.168   -1.2074   1.8536
+C   -1.1252   -1.242   1.5902
+O   -1.1313   -1.3381   1.5137
+N   -1.2077   -1.1404   1.5641
+H   -1.2028   -1.058   1.6224
+CA   -1.324   -1.1571   1.4793
+HA   -1.3825   -1.244   1.5092
+CB   -1.4149   -1.0357   1.4962
+HB1   -1.4666   -1.0421   1.592
+HB2   -1.4958   -1.0505   1.4246
+HB3   -1.3665   -0.9383   1.4903
+C   -1.2856   -1.171   1.3327
+O   -1.3258   -1.2594   1.2572
+N   -1.1988   -1.0808   1.2863
+H   -1.1486   -1.0217   1.3509
+CA   -1.1525   -1.0652   1.1498
+HA   -1.2326   -1.086   1.079
+CB   -1.1041   -0.9227   1.1245
+HB1   -1.0469   -0.9211   1.0317
+HB2   -1.0376   -0.8769   1.1977
+HB3   -1.1868   -0.8534   1.1089
+C   -1.0402   -1.1612   1.1131
+O   -1.0289   -1.1958   0.9957
+N   -0.9564   -1.1942   1.2117
+H   -0.98   -1.1503   1.2995
+CA   -0.8413   -1.2797   1.191
+HA   -0.8427   -1.3236   1.0913
+CB   -0.7175   -1.1916   1.206
+HB1   -0.6353   -1.2626   1.2153
+HB2   -0.7221   -1.1471   1.3054
+HB3   -0.6859   -1.1207   1.1295
+C   -0.8443   -1.4065   1.2751
+O   -0.8599   -1.5134   1.2166
+N   -0.8294   -1.4   1.4076
+H   -0.8321   -1.3054   1.4429
+CH3   -0.8343   -1.5143   1.4966
+HH31   -0.9377   -1.534   1.5249
+HH32   -0.772   -1.496   1.5842
+HH33   -0.8059   -1.6078   1.4483
diff --git a/regtest/basic/rt65-mpi/config b/regtest/basic/rt65-mpi/config
new file mode 100644
index 0000000000000000000000000000000000000000..0c163ae82fa6e4afca829e0361e66d8688febbc1
--- /dev/null
+++ b/regtest/basic/rt65-mpi/config
@@ -0,0 +1,3 @@
+mpiprocs=2
+type=driver
+arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2"
diff --git a/regtest/basic/rt65-mpi/plumed.dat b/regtest/basic/rt65-mpi/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..ef75abb4a2d98396f59f3992dc757de17c18bda7
--- /dev/null
+++ b/regtest/basic/rt65-mpi/plumed.dat
@@ -0,0 +1,3 @@
+dist: DISTANCE ATOMS=3,50 
+ens: ENSEMBLE ARG=dist
+PRINT FILE=COLVAR STRIDE=1 ARG=dist,ens.dist FMT=%6.4f
diff --git a/regtest/has-almost/rt0/derivatives1.reference b/regtest/has-almost/rt0/derivatives1.reference
index 7d394ad779c2d9c84e2dde5054dcafba9a07ff2a..dfdeb816d4dd24d9d4b9b6fdc508d6550a40fb14 100644
--- a/regtest/has-almost/rt0/derivatives1.reference
+++ b/regtest/has-almost/rt0/derivatives1.reference
@@ -1,4429 +1,4429 @@
 #! FIELDS time parameter cs csn
- 0.000000 0   0.0000   0.0000
- 0.000000 1   0.0000   0.0000
- 0.000000 2   0.0000   0.0000
- 0.000000 3   1.9036   1.9036
- 0.000000 4   3.3947   3.3947
- 0.000000 5   1.9710   1.9710
- 0.000000 6   0.0000   0.0000
- 0.000000 7   0.0000   0.0000
- 0.000000 8   0.0000   0.0000
- 0.000000 9   0.0000   0.0000
- 0.000000 10   0.0000   0.0000
- 0.000000 11   0.0000   0.0000
- 0.000000 12   0.0000   0.0000
- 0.000000 13   0.0000   0.0000
- 0.000000 14   0.0000   0.0000
- 0.000000 15   0.0000   0.0000
- 0.000000 16   0.0000   0.0000
- 0.000000 17   0.0000   0.0000
- 0.000000 18   0.0000   0.0000
- 0.000000 19   0.0000   0.0000
- 0.000000 20   0.0000   0.0000
- 0.000000 21   0.0000   0.0000
- 0.000000 22   0.0000   0.0000
- 0.000000 23   0.0000   0.0000
- 0.000000 24   0.1291   0.1291
- 0.000000 25   0.1289   0.1289
- 0.000000 26   0.0266   0.0266
- 0.000000 27   1.6764   1.6764
- 0.000000 28   1.4987   1.4987
- 0.000000 29  -0.2534  -0.2534
- 0.000000 30   4.3563   4.3563
- 0.000000 31   2.5794   2.5794
- 0.000000 32   6.8835   6.8835
- 0.000000 33   0.0000   0.0000
- 0.000000 34   0.0000   0.0000
- 0.000000 35   0.0000   0.0000
- 0.000000 36 -12.6136 -12.6136
- 0.000000 37  13.7133  13.7133
- 0.000000 38 -15.2597 -15.2597
- 0.000000 39 -68.8870 -68.8870
- 0.000000 40 -22.2384 -22.2384
- 0.000000 41  -7.6239  -7.6240
- 0.000000 42  -0.4456  -0.4456
- 0.000000 43  -0.4795  -0.4795
- 0.000000 44  -2.1979  -2.1979
- 0.000000 45   0.0000   0.0000
- 0.000000 46   0.0000   0.0000
- 0.000000 47   0.0000   0.0000
- 0.000000 48   0.0000   0.0000
- 0.000000 49   0.0000   0.0000
- 0.000000 50   0.0000   0.0000
- 0.000000 51   0.0000   0.0000
- 0.000000 52   0.0000   0.0000
- 0.000000 53   0.0000   0.0000
- 0.000000 54  -2.9356  -2.9356
- 0.000000 55 -140.9047 -140.9047
- 0.000000 56  61.2170  61.2170
- 0.000000 57  76.3246  76.3246
- 0.000000 58   5.0563   5.0563
- 0.000000 59   5.6430   5.6430
- 0.000000 60 101.2390 101.2390
- 0.000000 61 227.9222 227.9221
- 0.000000 62 -108.9067 -108.9067
- 0.000000 63 -12.7452 -12.7452
- 0.000000 64 -109.8649 -109.8649
- 0.000000 65   9.1765   9.1764
- 0.000000 66 188.5626 188.5625
- 0.000000 67 491.0976 491.0976
- 0.000000 68 -550.8707 -550.8707
- 0.000000 69  39.2542  39.2542
- 0.000000 70 -344.4988 -344.4987
- 0.000000 71 293.4460 293.4460
- 0.000000 72 -118.6229 -118.6229
- 0.000000 73 -44.3969 -44.3969
- 0.000000 74  90.7414  90.7414
- 0.000000 75   0.0003   0.0003
- 0.000000 76  -0.0001  -0.0001
- 0.000000 77  -0.0008  -0.0008
- 0.000000 78   0.0000   0.0000
- 0.000000 79   0.0000   0.0000
- 0.000000 80   0.0000   0.0000
- 0.000000 81   0.0000   0.0000
- 0.000000 82   0.0000   0.0000
- 0.000000 83   0.0000   0.0000
- 0.000000 84 -186.6103 -186.6103
- 0.000000 85 -176.7684 -176.7684
- 0.000000 86 -24.7733 -24.7733
- 0.000000 87  52.8489  52.8489
- 0.000000 88 -24.9438 -24.9438
- 0.000000 89 189.1573 189.1573
- 0.000000 90 -177.8607 -177.8607
- 0.000000 91  94.6349  94.6349
- 0.000000 92 -54.9315 -54.9314
- 0.000000 93 117.6757 117.6757
- 0.000000 94  83.1781  83.1781
- 0.000000 95  69.4382  69.4382
- 0.000000 96 -788.7991 -788.7989
- 0.000000 97 -108.2038 -108.2039
- 0.000000 98 188.9131 188.9130
- 0.000000 99 506.7837 506.7838
- 0.000000 100  24.8255  24.8255
- 0.000000 101 162.6378 162.6379
- 0.000000 102  96.9142  96.9142
- 0.000000 103  36.5609  36.5609
- 0.000000 104 -149.6095 -149.6095
- 0.000000 105   0.1573   0.1573
- 0.000000 106   1.1514   1.1514
- 0.000000 107   0.0565   0.0565
- 0.000000 108   0.0000   0.0000
- 0.000000 109   0.0000   0.0000
- 0.000000 110   0.0000   0.0000
- 0.000000 111   0.0000   0.0000
- 0.000000 112   0.0000   0.0000
- 0.000000 113   0.0000   0.0000
- 0.000000 114  63.4149  63.4149
- 0.000000 115 196.4957 196.4957
- 0.000000 116 -76.9991 -76.9991
- 0.000000 117 147.5471 147.5471
- 0.000000 118 -170.0757 -170.0757
- 0.000000 119  -4.3648  -4.3648
- 0.000000 120 -164.7726 -164.7725
- 0.000000 121  36.8634  36.8635
- 0.000000 122 -168.7914 -168.7914
- 0.000000 123   8.9366   8.9366
- 0.000000 124 -136.9282 -136.9282
- 0.000000 125  85.2430  85.2430
- 0.000000 126 296.3607 296.3606
- 0.000000 127 190.1282 190.1282
- 0.000000 128 -648.1290 -648.1289
- 0.000000 129  61.5685  61.5685
- 0.000000 130 -234.3139 -234.3139
- 0.000000 131 360.9885 360.9886
- 0.000000 132 -130.7866 -130.7866
- 0.000000 133  19.7700  19.7700
- 0.000000 134  80.0493  80.0493
- 0.000000 135  -1.2848  -1.2848
- 0.000000 136   2.8254   2.8254
- 0.000000 137   0.8374   0.8374
- 0.000000 138   0.0000   0.0000
- 0.000000 139   0.0000   0.0000
- 0.000000 140   0.0000   0.0000
- 0.000000 141  -0.7212  -0.7212
- 0.000000 142   4.5499   4.5499
- 0.000000 143   3.4969   3.4969
- 0.000000 144 -155.5758 -155.5758
- 0.000000 145 -113.0883 -113.0882
- 0.000000 146   9.2083   9.2083
- 0.000000 147  66.2625  66.2625
- 0.000000 148  24.1125  24.1125
- 0.000000 149 160.2552 160.2552
- 0.000000 150 -146.6158 -146.6158
- 0.000000 151 129.3828 129.3828
- 0.000000 152 -89.3335 -89.3335
- 0.000000 153  72.5932  72.5932
- 0.000000 154  88.6862  88.6862
- 0.000000 155  56.9911  56.9911
- 0.000000 156 -519.1969 -519.1968
- 0.000000 157 -292.0037 -292.0038
- 0.000000 158 134.8313 134.8313
- 0.000000 159 360.2015 360.2015
- 0.000000 160 116.8769 116.8770
- 0.000000 161 108.8885 108.8885
- 0.000000 162  61.8519  61.8519
- 0.000000 163  65.0154  65.0154
- 0.000000 164 -107.2048 -107.2048
- 0.000000 165   0.0000   0.0000
- 0.000000 166   0.0000   0.0000
- 0.000000 167   0.0000   0.0000
- 0.000000 168   0.0000   0.0000
- 0.000000 169   0.0000   0.0000
- 0.000000 170   0.0000   0.0000
- 0.000000 171   0.0000   0.0000
- 0.000000 172   0.0000   0.0000
- 0.000000 173   0.0000   0.0000
- 0.000000 174 -59.4943 -59.4944
- 0.000000 175 259.1391 259.1391
- 0.000000 176 -137.9429 -137.9430
- 0.000000 177  81.0919  81.0919
- 0.000000 178 -61.3174 -61.3174
- 0.000000 179   7.1808   7.1808
- 0.000000 180 141.2708 141.2708
- 0.000000 181 -264.8454 -264.8454
- 0.000000 182  18.9305  18.9305
- 0.000000 183 -110.7379 -110.7379
- 0.000000 184  95.7525  95.7525
- 0.000000 185 -44.2790 -44.2790
- 0.000000 186 -38.7340 -38.7341
- 0.000000 187 -480.5333 -480.5333
- 0.000000 188 850.4465 850.4466
- 0.000000 189 -124.7367 -124.7367
- 0.000000 190 570.6717 570.6718
- 0.000000 191 -341.9445 -341.9445
- 0.000000 192  58.5946  58.5946
- 0.000000 193 -20.7813 -20.7813
- 0.000000 194 -208.8570 -208.8570
- 0.000000 195   0.0000   0.0000
- 0.000000 196   0.0000   0.0000
- 0.000000 197   0.0000   0.0000
- 0.000000 198   0.0000   0.0000
- 0.000000 199   0.0000   0.0000
- 0.000000 200   0.0000   0.0000
- 0.000000 201   0.0000   0.0000
- 0.000000 202   0.0000   0.0000
- 0.000000 203   0.0000   0.0000
- 0.000000 204 -177.8688 -177.8688
- 0.000000 205 -57.2153 -57.2153
- 0.000000 206 -249.6114 -249.6114
- 0.000000 207 150.3256 150.3256
- 0.000000 208 110.1065 110.1065
- 0.000000 209 -15.5231 -15.5231
- 0.000000 210 149.5896 149.5897
- 0.000000 211 -306.5373 -306.5373
- 0.000000 212  99.9361  99.9361
- 0.000000 213  39.3626  39.3626
- 0.000000 214  51.1232  51.1232
- 0.000000 215 -39.8764 -39.8764
- 0.000000 216  39.9912  39.9912
- 0.000000 217  92.0538  92.0538
- 0.000000 218 -27.8942 -27.8942
- 0.000000 219  85.9789  85.9789
- 0.000000 220  36.7809  36.7809
- 0.000000 221  30.0458  30.0457
- 0.000000 222   0.2756   0.2756
- 0.000000 223   2.4990   2.4990
- 0.000000 224   1.7131   1.7131
- 0.000000 225   0.0000   0.0000
- 0.000000 226   0.0000   0.0000
- 0.000000 227   0.0000   0.0000
- 0.000000 228   0.0000   0.0000
- 0.000000 229   0.0000   0.0000
- 0.000000 230   0.0000   0.0000
- 0.000000 231   0.0000   0.0000
- 0.000000 232   0.0000   0.0000
- 0.000000 233   0.0000   0.0000
- 0.000000 234 -22.6071 -22.6071
- 0.000000 235  63.0860  63.0860
- 0.000000 236 -13.5777 -13.5777
- 0.000000 237 -66.1339 -66.1339
- 0.000000 238   9.2944   9.2944
- 0.000000 239 -45.4363 -45.4363
- 0.000000 240 -70.1636 -70.1637
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+ 0.550000 368   51.897   51.896
diff --git a/regtest/has-almost/rt0/plumed.dat b/regtest/has-almost/rt0/plumed.dat
index a9b621928a00abd6932523e1962ab7ee23543a30..482a4a011ea9a08e4540eb547e1ba83ca82b75ae 100644
--- a/regtest/has-almost/rt0/plumed.dat
+++ b/regtest/has-almost/rt0/plumed.dat
@@ -2,4 +2,4 @@ cs: CS2BACKBONE ATOMS=7-126 NRES=17 TERMINI=NONE,NONE DATA=../../data/ NEIGH_FRE
 csn: CS2BACKBONE ATOMS=7-126 NRES=17 TERMINI=NONE,NONE DATA=../../data/ NUMERICAL_DERIVATIVES NEIGH_FREQ=1
 
 PRINT ARG=cs,csn STRIDE=1 FILE=colvar FMT=%8.4f
-DUMPDERIVATIVES ARG=cs.*,csn.*  FILE=derivatives1 FMT=%8.4f STRIDE=1
+DUMPDERIVATIVES ARG=cs.*,csn.*  FILE=derivatives1 FMT=%8.3f STRIDE=1
diff --git a/regtest/has-almost/rt2/Makefile b/regtest/has-almost/rt2/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/has-almost/rt2/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/has-almost/rt2/ala12_trajectory.xyz b/regtest/has-almost/rt2/ala12_trajectory.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..ddf508adda823167b0ab6b2a0e0bdd87cdbf3fa4
--- /dev/null
+++ b/regtest/has-almost/rt2/ala12_trajectory.xyz
@@ -0,0 +1,1608 @@
+132
+ 100. 100. 100.
+HH31   -0.9105   -0.2402   2.1804
+CH3   -0.893   -0.3352   2.2308
+HH32   -0.9504   -0.3501   2.3223
+HH33   -0.9067   -0.4173   2.1604
+C   -0.745   -0.3303   2.2659
+O   -0.6909   -0.2213   2.2834
+N   -0.6812   -0.4475   2.2683
+H   -0.7324   -0.5304   2.2418
+CA   -0.5397   -0.4597   2.2969
+HA   -0.4882   -0.386   2.2353
+CB   -0.5075   -0.4366   2.4443
+HB1   -0.401   -0.4351   2.4674
+HB2   -0.5438   -0.5144   2.5114
+HB3   -0.5561   -0.3425   2.4701
+C   -0.4909   -0.5948   2.2466
+O   -0.4728   -0.6129   2.1264
+N   -0.4848   -0.6965   2.3328
+H   -0.5121   -0.679   2.4285
+CA   -0.4722   -0.8399   2.3159
+HA   -0.3768   -0.8522   2.2645
+CB   -0.4609   -0.909   2.4515
+HB1   -0.376   -0.8709   2.5082
+HB2   -0.451   -1.0142   2.4246
+HB3   -0.5489   -0.9125   2.5158
+C   -0.5753   -0.906   2.2256
+O   -0.5359   -0.9754   2.1321
+N   -0.7036   -0.8865   2.2568
+H   -0.704   -0.8063   2.3182
+CA   -0.8201   -0.9234   2.1789
+HA   -0.7869   -0.9845   2.0949
+CB   -0.9165   -0.9957   2.2726
+HB1   -0.8633   -1.0787   2.319
+HB2   -1.0099   -1.0329   2.2305
+HB3   -0.94   -0.9257   2.3527
+C   -0.8724   -0.7907   2.1258
+O   -0.8269   -0.6846   2.1676
+N   -0.9566   -0.7899   2.0221
+H   -0.963   -0.8819   1.981
+CA   -0.9923   -0.6793   1.9356
+HA   -1.0138   -0.5948   2.0009
+CB   -0.8791   -0.6404   1.8409
+HB1   -0.8531   -0.7143   1.7651
+HB2   -0.7859   -0.629   1.8963
+HB3   -0.8983   -0.5483   1.7859
+C   -1.1178   -0.7047   1.8532
+O   -1.1516   -0.8217   1.8366
+N   -1.1927   -0.6054   1.8049
+H   -1.1603   -0.5097   1.8052
+CA   -1.324   -0.6259   1.7469
+HA   -1.3121   -0.716   1.6866
+CB   -1.4367   -0.6396   1.8489
+HB1   -1.5329   -0.6504   1.799
+HB2   -1.4356   -0.5552   1.9178
+HB3   -1.4135   -0.7227   1.9155
+C   -1.3632   -0.5087   1.6582
+O   -1.3364   -0.3936   1.6918
+N   -1.4207   -0.5433   1.5428
+H   -1.4289   -0.644   1.5399
+CA   -1.4898   -0.458   1.4482
+HA   -1.5364   -0.3792   1.5074
+CB   -1.3891   -0.38   1.3642
+HB1   -1.4478   -0.3098   1.3049
+HB2   -1.3232   -0.4434   1.3048
+HB3   -1.3289   -0.3155   1.4282
+C   -1.5946   -0.517   1.3549
+O   -1.7154   -0.5054   1.3744
+N   -1.5477   -0.6023   1.2635
+H   -1.4472   -0.6108   1.2571
+CA   -1.6137   -0.7083   1.1902
+HA   -1.7209   -0.703   1.2095
+CB   -1.5913   -0.6901   1.0403
+HB1   -1.6476   -0.6072   0.9975
+HB2   -1.6105   -0.7811   0.9835
+HB3   -1.4837   -0.6728   1.042
+C   -1.5549   -0.8405   1.2374
+O   -1.4368   -0.8711   1.2226
+N   -1.6457   -0.9114   1.3049
+H   -1.7362   -0.8674   1.3143
+CA   -1.6134   -1.0157   1.4001
+HA   -1.7002   -1.0541   1.4537
+CB   -1.5583   -1.1305   1.316
+HB1   -1.4572   -1.0975   1.2918
+HB2   -1.6217   -1.1496   1.2294
+HB3   -1.5599   -1.2271   1.3664
+C   -1.5269   -0.9591   1.5119
+O   -1.5214   -0.8375   1.5293
+N   -1.4681   -1.0478   1.5924
+H   -1.4907   -1.1462   1.5897
+CA   -1.3672   -1.0148   1.691
+HA   -1.3288   -0.9136   1.678
+CB   -1.4348   -1.0169   1.8278
+HB1   -1.4897   -0.9229   1.8335
+HB2   -1.3581   -1.0251   1.9048
+HB3   -1.4889   -1.1094   1.8478
+C   -1.2514   -1.1131   1.681
+O   -1.267   -1.2212   1.6247
+N   -1.1304   -1.0734   1.7209
+H   -1.13   -0.9774   1.7523
+CA   -1.0028   -1.1384   1.6987
+HA   -1.0121   -1.2468   1.693
+CB   -0.9496   -1.1025   1.5603
+HB1   -0.8583   -1.1593   1.5421
+HB2   -0.938   -0.9942   1.5574
+HB3   -1.0131   -1.1309   1.4763
+C   -0.9012   -1.1121   1.8089
+O   -0.9298   -1.0314   1.8971
+N   -0.7836   -1.175   1.8022
+H   -0.7676   -1.243   1.7292
+CA   -0.6626   -1.1294   1.8676
+HA   -0.6953   -1.0965   1.9663
+CB   -0.5678   -1.2473   1.8875
+HB1   -0.5215   -1.271   1.7917
+HB2   -0.6285   -1.3303   1.9237
+HB3   -0.4881   -1.2167   1.9553
+C   -0.6012   -1.0138   1.7899
+O   -0.6378   -0.9893   1.6752
+N   -0.5091   -0.9417   1.8543
+H   -0.5077   -0.9637   1.9529
+CA   -0.4233   -0.8407   1.7956
+HA   -0.398   -0.8732   1.6947
+CB   -0.4967   -0.7073   1.7857
+HB1   -0.4295   -0.6295   1.7497
+HB2   -0.5447   -0.6756   1.8783
+HB3   -0.5784   -0.7235   1.7154
+C   -0.2955   -0.8248   1.8767
+O   -0.1984   -0.8964   1.8535
+N   -0.2923   -0.7389   1.9788
+H   -0.3729   -0.6821   2.0007
+CH3   -0.169   -0.7089   2.0487
+HH31   -0.1873   -0.6629   2.1459
+HH32   -0.1152   -0.6284   1.9986
+HH33   -0.1135   -0.802   2.0602
+132
+ 100. 100. 100.
+HH31   -0.0219   -1.191   1.5105
+CH3   -0.0864   -1.2406   1.5831
+HH32   -0.0847   -1.3469   1.5589
+HH33   -0.0406   -1.21   1.6772
+C   -0.2344   -1.2065   1.5741
+O   -0.2955   -1.2489   1.4762
+N   -0.2853   -1.1282   1.6694
+H   -0.2187   -1.0759   1.7245
+CA   -0.4235   -1.0892   1.6896
+HA   -0.4673   -1.0542   1.5962
+CB   -0.5079   -1.2066   1.7384
+HB1   -0.4738   -1.2388   1.8369
+HB2   -0.4883   -1.2957   1.6788
+HB3   -0.6136   -1.1803   1.7378
+C   -0.433   -0.9747   1.7893
+O   -0.3304   -0.9303   1.8405
+N   -0.5529   -0.9232   1.8176
+H   -0.6411   -0.9565   1.7815
+CA   -0.5793   -0.8156   1.9109
+HA   -0.5312   -0.8252   2.0082
+CB   -0.5207   -0.6916   1.8438
+HB1   -0.5529   -0.6865   1.7398
+HB2   -0.4118   -0.6902   1.8479
+HB3   -0.5481   -0.6027   1.9007
+C   -0.7286   -0.8068   1.9388
+O   -0.7905   -0.909   1.9103
+N   -0.7802   -0.7033   2.0056
+H   -0.7241   -0.6197   2.014
+CA   -0.9235   -0.6867   2.0193
+HA   -0.9689   -0.7394   1.9354
+CB   -0.9845   -0.7387   2.1491
+HB1   -0.9858   -0.8473   2.1587
+HB2   -1.0895   -0.7125   2.1618
+HB3   -0.9282   -0.6993   2.2338
+C   -0.96   -0.539   2.0148
+O   -0.8776   -0.4495   2.0322
+N   -1.0834   -0.5032   1.9784
+H   -1.1516   -0.5766   1.9655
+CA   -1.1361   -0.3683   1.9729
+HA   -1.0903   -0.3028   2.0469
+CB   -1.0931   -0.3114   1.838
+HB1   -0.9846   -0.3015   1.8342
+HB2   -1.1172   -0.2057   1.8269
+HB3   -1.1314   -0.3669   1.7523
+C   -1.2865   -0.3555   1.992
+O   -1.3626   -0.3572   1.8954
+N   -1.3298   -0.3484   2.1181
+H   -1.2545   -0.3521   2.1853
+CA   -1.4663   -0.3482   2.1668
+HA   -1.466   -0.3689   2.2738
+CB   -1.5284   -0.2094   2.1544
+HB1   -1.5105   -0.171   2.0539
+HB2   -1.487   -0.1423   2.2296
+HB3   -1.6336   -0.2122   2.1828
+C   -1.5362   -0.4668   2.102
+O   -1.5108   -0.585   2.1244
+N   -1.628   -0.4369   2.0098
+H   -1.6216   -0.3431   1.9729
+CA   -1.7198   -0.5246   1.9399
+HA   -1.7865   -0.5741   2.0105
+CB   -1.8031   -0.4365   1.8472
+HB1   -1.738   -0.3886   1.7741
+HB2   -1.8407   -0.3588   1.9137
+HB3   -1.8712   -0.5025   1.7934
+C   -1.6484   -0.6223   1.8476
+O   -1.6973   -0.7339   1.8316
+N   -1.5334   -0.5824   1.7928
+H   -1.5008   -0.4927   1.8256
+CA   -1.43   -0.6787   1.7604
+HA   -1.4709   -0.7646   1.7071
+CB   -1.3322   -0.6076   1.6673
+HB1   -1.2867   -0.6819   1.6018
+HB2   -1.2574   -0.5477   1.7194
+HB3   -1.3897   -0.5357   1.6089
+C   -1.3783   -0.744   1.8878
+O   -1.2754   -0.7043   1.9419
+N   -1.4516   -0.8392   1.946
+H   -1.5375   -0.8589   1.8967
+CA   -1.4193   -0.9027   2.0722
+HA   -1.4203   -0.8331   2.1561
+CB   -1.5313   -0.9937   2.1218
+HB1   -1.5108   -1.0104   2.2275
+HB2   -1.531   -1.0911   2.073
+HB3   -1.6301   -0.955   2.0969
+C   -1.283   -0.9703   2.0719
+O   -1.2277   -0.9848   2.1807
+N   -1.2428   -1.0209   1.9551
+H   -1.3033   -1.0053   1.8758
+CA   -1.1153   -1.079   1.918
+HA   -1.031   -1.0405   1.9754
+CB   -1.1265   -1.2294   1.9413
+HB1   -1.2104   -1.2731   1.8872
+HB2   -1.1258   -1.2557   2.0471
+HB3   -1.0427   -1.2859   1.9005
+C   -1.0996   -1.0657   1.7672
+O   -1.203   -1.0841   1.7033
+N   -0.9801   -1.044   1.7119
+H   -0.8965   -1.014   1.7599
+CA   -0.9585   -1.0268   1.5696
+HA   -1.0294   -1.0911   1.5176
+CB   -0.9854   -0.8843   1.5221
+HB1   -0.9327   -0.8123   1.5847
+HB2   -1.0876   -0.8467   1.5268
+HB3   -0.9545   -0.8782   1.4178
+C   -0.8182   -1.0788   1.5417
+O   -0.7196   -1.01   1.5668
+N   -0.8095   -1.1918   1.4711
+H   -0.8987   -1.2324   1.4469
+CA   -0.6941   -1.2497   1.4053
+HA   -0.6155   -1.2477   1.4807
+CB   -0.7292   -1.3942   1.3713
+HB1   -0.756   -1.4447   1.4641
+HB2   -0.6355   -1.4467   1.3525
+HB3   -0.8097   -1.4054   1.2986
+C   -0.6431   -1.158   1.295
+O   -0.717   -1.0939   1.2205
+N   -0.5104   -1.1443   1.2904
+H   -0.4543   -1.1902   1.3608
+CA   -0.445   -1.0527   1.1991
+HA   -0.5102   -1.0237   1.1167
+CB   -0.3881   -0.9292   1.2683
+HB1   -0.2911   -0.9489   1.3138
+HB2   -0.4622   -0.8818   1.3327
+HB3   -0.3719   -0.8605   1.1852
+C   -0.3321   -1.1209   1.1231
+O   -0.3217   -1.1107   1.0011
+N   -0.2494   -1.1958   1.1963
+H   -0.2773   -1.2133   1.2918
+CH3   -0.1332   -1.261   1.1392
+HH31   -0.1207   -1.2177   1.0399
+HH32   -0.1485   -1.3687   1.1463
+HH33   -0.0426   -1.2334   1.193
+132
+ 100. 100. 100.
+HH31   -1.6971   -0.7275   1.7143
+CH3   -1.7139   -0.8178   1.773
+HH32   -1.8053   -0.7888   1.8246
+HH33   -1.7367   -0.9079   1.716
+C   -1.589   -0.8338   1.8585
+O   -1.5456   -0.7458   1.9326
+N   -1.5306   -0.9516   1.8355
+H   -1.5613   -1.0011   1.753
+CA   -1.4323   -1.0036   1.9285
+HA   -1.4523   -0.9535   2.0232
+CB   -1.4528   -1.1536   1.9475
+HB1   -1.4072   -1.1914   2.0389
+HB2   -1.4099   -1.2008   1.8591
+HB3   -1.5546   -1.1883   1.9654
+C   -1.2943   -0.9511   1.8914
+O   -1.2802   -0.8546   1.8167
+N   -1.1921   -1.0212   1.9408
+H   -1.2008   -1.1194   1.9629
+CA   -1.0574   -0.9712   1.9595
+HA   -1.0534   -0.8904   2.0326
+CB   -0.9822   -1.0882   2.0223
+HB1   -0.974   -1.1813   1.9661
+HB2   -1.0313   -1.118   2.1149
+HB3   -0.8794   -1.0557   2.0384
+C   -0.9952   -0.9177   1.8312
+O   -0.9829   -0.9897   1.7324
+N   -0.9499   -0.7931   1.8473
+H   -0.9674   -0.7459   1.9349
+CA   -0.8857   -0.7188   1.7408
+HA   -0.8523   -0.7853   1.6611
+CB   -0.9939   -0.6324   1.6765
+HB1   -1.0113   -0.5442   1.7382
+HB2   -1.0787   -0.6965   1.6526
+HB3   -0.9628   -0.587   1.5824
+C   -0.7593   -0.6468   1.7854
+O   -0.766   -0.5429   1.8507
+N   -0.6453   -0.7113   1.7596
+H   -0.6646   -0.7944   1.7056
+CA   -0.5119   -0.6927   1.8131
+HA   -0.467   -0.7915   1.8035
+CB   -0.4362   -0.5878   1.732
+HB1   -0.4685   -0.4842   1.7425
+HB2   -0.4359   -0.6227   1.6288
+HB3   -0.3324   -0.5792   1.764
+C   -0.5027   -0.6592   1.9613
+O   -0.4531   -0.7414   2.038
+N   -0.5453   -0.5399   2.0034
+H   -0.5855   -0.4822   1.9309
+CA   -0.5281   -0.4855   2.1366
+HA   -0.5115   -0.5686   2.2052
+CB   -0.4163   -0.3818   2.1419
+HB1   -0.3279   -0.4238   2.094
+HB2   -0.4036   -0.3417   2.2424
+HB3   -0.448   -0.2974   2.0807
+C   -0.6608   -0.426   2.1816
+O   -0.6714   -0.3774   2.294
+N   -0.7685   -0.431   2.1028
+H   -0.754   -0.4842   2.0182
+CA   -0.9045   -0.4025   2.1438
+HA   -0.9042   -0.4044   2.2528
+CB   -0.9437   -0.2635   2.0944
+HB1   -0.8696   -0.1891   2.1236
+HB2   -1.0388   -0.2469   2.145
+HB3   -0.9441   -0.2668   1.9854
+C   -0.9958   -0.5126   2.0917
+O   -0.9507   -0.6247   2.0694
+N   -1.1251   -0.4901   2.0672
+H   -1.1656   -0.3977   2.0709
+CA   -1.2236   -0.5864   2.0224
+HA   -1.1619   -0.6659   1.9804
+CB   -1.2928   -0.6434   2.146
+HB1   -1.3652   -0.7189   2.1153
+HB2   -1.3485   -0.5717   2.2062
+HB3   -1.2123   -0.688   2.2044
+C   -1.3059   -0.5203   1.9128
+O   -1.3462   -0.4054   1.9289
+N   -1.3096   -0.5785   1.7927
+H   -1.3009   -0.6786   1.8032
+CA   -1.3674   -0.5239   1.6715
+HA   -1.4483   -0.4578   1.7027
+CB   -1.2678   -0.4304   1.6035
+HB1   -1.3028   -0.3692   1.5204
+HB2   -1.186   -0.4936   1.5687
+HB3   -1.2284   -0.3595   1.6763
+C   -1.4309   -0.6228   1.5748
+O   -1.5325   -0.5903   1.5137
+N   -1.3812   -0.7462   1.5646
+H   -1.3082   -0.771   1.6299
+CA   -1.4167   -0.8492   1.469
+HA   -1.5173   -0.8236   1.4357
+CB   -1.3122   -0.8398   1.3582
+HB1   -1.2105   -0.8307   1.3963
+HB2   -1.3282   -0.7448   1.3072
+HB3   -1.312   -0.928   1.2941
+C   -1.4251   -0.9857   1.5359
+O   -1.5352   -1.0286   1.5694
+N   -1.3168   -1.0637   1.5358
+H   -1.2321   -1.0164   1.5076
+CA   -1.3208   -1.2027   1.5765
+HA   -1.3976   -1.217   1.6525
+CB   -1.3443   -1.2888   1.4527
+HB1   -1.2606   -1.2752   1.3842
+HB2   -1.4395   -1.2688   1.4035
+HB3   -1.3432   -1.3963   1.4705
+C   -1.1884   -1.2384   1.6427
+O   -1.182   -1.2473   1.7651
+N   -1.0852   -1.2852   1.5721
+H   -1.102   -1.284   1.4725
+CA   -0.9626   -1.3498   1.6142
+HA   -0.9421   -1.3069   1.7123
+CB   -0.979   -1.5004   1.6326
+HB1   -1.0787   -1.5056   1.6763
+HB2   -0.9037   -1.5315   1.7049
+HB3   -0.969   -1.5528   1.5375
+C   -0.8413   -1.3123   1.5302
+O   -0.7807   -1.3908   1.4576
+N   -0.8114   -1.1825   1.5382
+H   -0.8614   -1.1161   1.5955
+CA   -0.6892   -1.1363   1.4755
+HA   -0.6331   -1.2176   1.4293
+CB   -0.7043   -1.0337   1.3636
+HB1   -0.6105   -1.006   1.3155
+HB2   -0.7571   -0.9465   1.4022
+HB3   -0.7592   -1.0899   1.288
+C   -0.6075   -1.0703   1.5857
+O   -0.6343   -0.9589   1.6301
+N   -0.5012   -1.1368   1.6316
+H   -0.4798   -1.229   1.5963
+CH3   -0.4047   -1.081   1.7241
+HH31   -0.3304   -1.1587   1.7419
+HH32   -0.4445   -1.0557   1.8224
+HH33   -0.3512   -0.9954   1.6829
+132
+ 100. 100. 100.
+HH31   -0.5592   -1.1429   2.5904
+CH3   -0.5419   -1.2326   2.531
+HH32   -0.4388   -1.2674   2.5251
+HH33   -0.5949   -1.3115   2.5844
+C   -0.6114   -1.2009   2.3994
+O   -0.5935   -1.2715   2.3004
+N   -0.682   -1.0876   2.3966
+H   -0.6628   -1.047   2.4871
+CA   -0.7687   -1.0263   2.2979
+HA   -0.7506   -1.0538   2.194
+CB   -0.9142   -1.0534   2.3352
+HB1   -0.9275   -1.0746   2.4413
+HB2   -0.956   -1.1352   2.2765
+HB3   -0.9767   -0.9651   2.3219
+C   -0.7532   -0.8757   2.3136
+O   -0.6846   -0.8291   2.4043
+N   -0.8119   -0.7992   2.2213
+H   -0.8752   -0.8525   2.1634
+CA   -0.8132   -0.6547   2.2318
+HA   -0.8265   -0.6267   2.3363
+CB   -0.6851   -0.5914   2.1781
+HB1   -0.6785   -0.5827   2.0697
+HB2   -0.5965   -0.6394   2.2197
+HB3   -0.6798   -0.4912   2.2206
+C   -0.9341   -0.5931   2.1627
+O   -0.9931   -0.6583   2.0768
+N   -0.9657   -0.4689   2.1999
+H   -0.8979   -0.4235   2.2593
+CA   -1.0732   -0.389   2.1444
+HA   -1.1691   -0.4227   2.1836
+CB   -1.0529   -0.2462   2.1942
+HB1   -1.1405   -0.1813   2.1947
+HB2   -0.9764   -0.2078   2.1268
+HB3   -1.0146   -0.2502   2.2962
+C   -1.0823   -0.3966   1.9926
+O   -1.1702   -0.4584   1.9329
+N   -0.9808   -0.342   1.9253
+H   -0.9156   -0.2908   1.983
+CA   -0.959   -0.3466   1.7821
+HA   -1.0356   -0.2812   1.7403
+CB   -0.8216   -0.2912   1.7454
+HB1   -0.809   -0.2708   1.6391
+HB2   -0.744   -0.3625   1.7732
+HB3   -0.8159   -0.1908   1.7875
+C   -0.9673   -0.4845   1.7182
+O   -1.0395   -0.5048   1.6208
+N   -0.8938   -0.5806   1.7746
+H   -0.8289   -0.572   1.8516
+CA   -0.8919   -0.7076   1.7048
+HA   -0.8734   -0.6998   1.5977
+CB   -0.7819   -0.8002   1.7558
+HB1   -0.6806   -0.7632   1.7402
+HB2   -0.7906   -0.9018   1.7173
+HB3   -0.7975   -0.801   1.8637
+C   -1.0239   -0.7834   1.7067
+O   -1.0485   -0.8647   1.6179
+N   -1.1043   -0.766   1.8119
+H   -1.0814   -0.6931   1.878
+CA   -1.239   -0.8175   1.8257
+HA   -1.2443   -0.9218   1.7945
+CB   -1.2723   -0.8194   1.9746
+HB1   -1.3018   -0.7234   2.0169
+HB2   -1.1817   -0.8431   2.0304
+HB3   -1.3585   -0.885   1.9866
+C   -1.3337   -0.741   1.7344
+O   -1.4179   -0.8028   1.6696
+N   -1.3093   -0.6102   1.7228
+H   -1.2381   -0.5659   1.7791
+CA   -1.368   -0.5341   1.6143
+HA   -1.4758   -0.5464   1.6253
+CB   -1.3297   -0.3877   1.6337
+HB1   -1.3757   -0.3318   1.5522
+HB2   -1.2237   -0.3636   1.6261
+HB3   -1.3728   -0.3512   1.7269
+C   -1.3461   -0.5952   1.4767
+O   -1.4427   -0.6224   1.4058
+N   -1.2237   -0.6299   1.436
+H   -1.1504   -0.5995   1.4984
+CA   -1.1788   -0.6889   1.3115
+HA   -1.2413   -0.6585   1.2274
+CB   -1.0424   -0.6259   1.2846
+HB1   -1.0129   -0.6367   1.1803
+HB2   -0.966   -0.6717   1.3475
+HB3   -1.0265   -0.5186   1.295
+C   -1.1775   -0.8411   1.3112
+O   -1.0996   -0.9066   1.2424
+N   -1.2754   -0.8974   1.3824
+H   -1.3323   -0.8375   1.4406
+CA   -1.3116   -1.0374   1.3913
+HA   -1.3866   -1.0325   1.4703
+CB   -1.3849   -1.0819   1.265
+HB1   -1.4758   -1.1402   1.2797
+HB2   -1.3222   -1.1402   1.1976
+HB3   -1.4209   -0.9967   1.2073
+C   -1.2114   -1.1341   1.4527
+O   -1.2495   -1.2007   1.5486
+N   -1.0829   -1.1379   1.4165
+H   -1.0749   -1.0628   1.3495
+CA   -0.9628   -1.2022   1.4659
+HA   -0.9482   -1.2941   1.4092
+CB   -0.8466   -1.114   1.421
+HB1   -0.845   -1.0224   1.48
+HB2   -0.853   -1.0861   1.3158
+HB3   -0.7469   -1.1521   1.4435
+C   -0.9686   -1.2251   1.6163
+O   -0.9338   -1.3299   1.6703
+N   -1.0142   -1.1274   1.695
+H   -1.0349   -1.0453   1.6399
+CA   -1.0366   -1.1216   1.838
+HA   -1.0781   -1.0228   1.8579
+CB   -1.1332   -1.2282   1.889
+HB1   -1.0756   -1.3152   1.9207
+HB2   -1.1998   -1.2512   1.8058
+HB3   -1.1976   -1.1973   1.9713
+C   -0.9086   -1.1185   1.9203
+O   -0.8966   -1.0336   2.0084
+N   -0.8131   -1.2072   1.8915
+H   -0.8236   -1.2535   1.8024
+CA   -0.6929   -1.2243   1.9706
+HA   -0.7125   -1.2471   2.0754
+CB   -0.6397   -1.3622   1.9327
+HB1   -0.5608   -1.3941   2.0009
+HB2   -0.5986   -1.3442   1.8334
+HB3   -0.7104   -1.4451   1.9307
+C   -0.5917   -1.1111   1.9593
+O   -0.5776   -1.0592   1.8488
+N   -0.5241   -1.0743   2.0684
+H   -0.509   -1.1369   2.1462
+CH3   -0.4385   -0.9574   2.0732
+HH31   -0.3708   -0.9639   1.988
+HH32   -0.3793   -0.945   2.1639
+HH33   -0.505   -0.8715   2.0646
+132
+ 100. 100. 100.
+HH31   -0.6449   -0.3264   2.5959
+CH3   -0.6716   -0.2939   2.4953
+HH32   -0.7456   -0.2145   2.506
+HH33   -0.5791   -0.2696   2.4431
+C   -0.7392   -0.4071   2.4194
+O   -0.7815   -0.3904   2.3052
+N   -0.7538   -0.5208   2.4879
+H   -0.6972   -0.516   2.5714
+CA   -0.8043   -0.6521   2.4533
+HA   -0.7293   -0.6956   2.3872
+CB   -0.8009   -0.7386   2.579
+HB1   -0.8432   -0.6853   2.6642
+HB2   -0.6993   -0.7635   2.6094
+HB3   -0.8445   -0.8383   2.5723
+C   -0.9369   -0.6421   2.3793
+O   -0.9428   -0.6916   2.267
+N   -1.0341   -0.5614   2.4226
+H   -1.0261   -0.5349   2.5197
+CA   -1.1588   -0.5343   2.354
+HA   -1.2165   -0.6268   2.3511
+CB   -1.2367   -0.4288   2.432
+HB1   -1.2557   -0.4767   2.528
+HB2   -1.3297   -0.3966   2.3851
+HB3   -1.1755   -0.3408   2.4516
+C   -1.1348   -0.4939   2.2093
+O   -1.2063   -0.5506   2.127
+N   -1.0488   -0.3992   2.1709
+H   -0.9828   -0.3616   2.2374
+CA   -1.0442   -0.3481   2.0353
+HA   -1.1468   -0.3408   1.9994
+CB   -0.9858   -0.2071   2.0364
+HB1   -0.9909   -0.1755   1.9322
+HB2   -0.8784   -0.1975   2.0527
+HB3   -1.0486   -0.1498   2.1047
+C   -0.9694   -0.4411   1.9409
+O   -1.0018   -0.4625   1.8243
+N   -0.8691   -0.5058   2.0006
+H   -0.8683   -0.4884   2.1001
+CA   -0.8028   -0.6254   1.9527
+HA   -0.7498   -0.5842   1.8669
+CB   -0.7011   -0.6673   2.0586
+HB1   -0.7281   -0.6427   2.1614
+HB2   -0.6058   -0.6154   2.0485
+HB3   -0.6785   -0.7738   2.0539
+C   -0.8888   -0.7389   1.899
+O   -0.892   -0.7601   1.778
+N   -0.973   -0.7975   1.9844
+H   -0.9579   -0.7661   2.0792
+CA   -1.0856   -0.8854   1.9602
+HA   -1.044   -0.9809   1.928
+CB   -1.1663   -0.9057   2.0881
+HB1   -1.1033   -0.9396   2.1704
+HB2   -1.2355   -0.9873   2.0673
+HB3   -1.2125   -0.8096   2.1108
+C   -1.1726   -0.8299   1.8482
+O   -1.206   -0.9034   1.7556
+N   -1.2142   -0.7032   1.8543
+H   -1.1937   -0.651   1.9382
+CA   -1.3115   -0.6502   1.7608
+HA   -1.3962   -0.7171   1.7457
+CB   -1.3599   -0.5199   1.8237
+HB1   -1.2787   -0.4472   1.8244
+HB2   -1.4003   -0.531   1.9243
+HB3   -1.4395   -0.4837   1.7585
+C   -1.2606   -0.6192   1.6207
+O   -1.3442   -0.585   1.5374
+N   -1.1318   -0.6444   1.5966
+H   -1.0849   -0.6589   1.6849
+CA   -1.0569   -0.6152   1.4761
+HA   -1.1301   -0.5804   1.4031
+CB   -0.9693   -0.4929   1.5019
+HB1   -0.8944   -0.5191   1.5767
+HB2   -1.0314   -0.4078   1.5299
+HB3   -0.9208   -0.475   1.406
+C   -0.9702   -0.7265   1.4188
+O   -0.9858   -0.7538   1.3
+N   -0.8761   -0.7812   1.496
+H   -0.865   -0.761   1.5943
+CA   -0.7712   -0.8566   1.4302
+HA   -0.8124   -0.9088   1.3438
+CB   -0.672   -0.7455   1.397
+HB1   -0.5754   -0.7805   1.3609
+HB2   -0.6499   -0.6773   1.4792
+HB3   -0.7105   -0.6865   1.3138
+C   -0.7057   -0.9621   1.5181
+O   -0.619   -1.0338   1.4684
+N   -0.7459   -0.9768   1.6445
+H   -0.8223   -0.9193   1.6772
+CA   -0.6955   -1.0817   1.7307
+HA   -0.5932   -1.1058   1.7017
+CB   -0.6949   -1.0396   1.8774
+HB1   -0.6363   -0.9506   1.9004
+HB2   -0.665   -1.1201   1.9446
+HB3   -0.7954   -1.0048   1.9012
+C   -0.7764   -1.209   1.7099
+O   -0.8675   -1.235   1.7881
+N   -0.7564   -1.27   1.5928
+H   -0.6807   -1.2315   1.5382
+CA   -0.8375   -1.3795   1.5435
+HA   -0.7954   -1.4232   1.453
+CB   -0.8438   -1.5017   1.6347
+HB1   -0.7427   -1.5381   1.6532
+HB2   -0.8946   -1.5871   1.59
+HB3   -0.8965   -1.4746   1.7262
+C   -0.9764   -1.338   1.497
+O   -1.0099   -1.3417   1.3788
+N   -1.061   -1.2936   1.5903
+H   -1.0159   -1.2567   1.6728
+CA   -1.1962   -1.2429   1.5782
+HA   -1.2476   -1.322   1.5237
+CB   -1.2634   -1.2285   1.7145
+HB1   -1.2579   -1.3268   1.7613
+HB2   -1.3652   -1.1933   1.6979
+HB3   -1.2147   -1.1504   1.7728
+C   -1.2047   -1.1164   1.494
+O   -1.1053   -1.0448   1.4844
+N   -1.3263   -1.081   1.4517
+H   -1.4055   -1.1352   1.4829
+CA   -1.3593   -0.9461   1.4103
+HA   -1.3   -0.8745   1.4673
+CB   -1.327   -0.9376   1.2614
+HB1   -1.3358   -0.8334   1.2307
+HB2   -1.4081   -0.9757   1.1993
+HB3   -1.2345   -0.9854   1.2291
+C   -1.5074   -0.9215   1.4356
+O   -1.5891   -1.0099   1.4108
+N   -1.5497   -0.8035   1.4817
+H   -1.4829   -0.7281   1.4887
+CH3   -1.6869   -0.7742   1.5179
+HH31   -1.7408   -0.8493   1.5756
+HH32   -1.7479   -0.7858   1.4283
+HH33   -1.6944   -0.6715   1.5538
+132
+ 100. 100. 100.
+HH31   -0.2653   -0.9421   2.3086
+CH3   -0.1905   -0.877   2.2632
+HH32   -0.0909   -0.8975   2.3026
+HH33   -0.1962   -0.8956   2.156
+C   -0.22   -0.7287   2.2802
+O   -0.3078   -0.6879   2.356
+N   -0.1473   -0.6465   2.2042
+H   -0.0709   -0.691   2.1554
+CA   -0.1568   -0.5047   2.1762
+HA   -0.1292   -0.4451   2.2633
+CB   -0.0447   -0.4714   2.0782
+HB1   -0.0278   -0.3637   2.0798
+HB2   -0.068   -0.4942   1.9743
+HB3   0.0542   -0.5072   2.1069
+C   -0.2963   -0.4584   2.1366
+O   -0.3495   -0.3612   2.1898
+N   -0.3622   -0.5341   2.0486
+H   -0.3242   -0.6247   2.0251
+CA   -0.493   -0.5026   1.9948
+HA   -0.5461   -0.4258   2.051
+CB   -0.4663   -0.4449   1.8561
+HB1   -0.4271   -0.3434   1.8616
+HB2   -0.5557   -0.4547   1.7944
+HB3   -0.3872   -0.4956   1.8009
+C   -0.5745   -0.6312   1.9951
+O   -0.5242   -0.7404   1.9695
+N   -0.7051   -0.616   2.018
+H   -0.7501   -0.5259   2.0093
+CA   -0.8036   -0.7221   2.0112
+HA   -0.7789   -0.7865   1.9268
+CB   -0.7935   -0.8145   2.1321
+HB1   -0.8687   -0.8928   2.1215
+HB2   -0.8286   -0.7626   2.2213
+HB3   -0.6912   -0.8516   2.1376
+C   -0.9454   -0.671   1.9903
+O   -0.978   -0.5607   2.0338
+N   -1.0361   -0.7539   1.9381
+H   -1.0063   -0.8427   1.9004
+CA   -1.1775   -0.7237   1.9279
+HA   -1.2113   -0.6778   2.0208
+CB   -1.2196   -0.6178   1.8263
+HB1   -1.1828   -0.5176   1.8485
+HB2   -1.3266   -0.5982   1.8196
+HB3   -1.1777   -0.6514   1.7315
+C   -1.26   -0.8478   1.8971
+O   -1.2037   -0.9351   1.8315
+N   -1.3797   -0.8607   1.9548
+H   -1.4218   -0.7775   1.9937
+CA   -1.4729   -0.9681   1.9272
+HA   -1.4508   -1.0055   1.8272
+CB   -1.4509   -1.0869   2.0205
+HB1   -1.4671   -1.0678   2.1266
+HB2   -1.3486   -1.1193   2.0011
+HB3   -1.5167   -1.1708   1.9978
+C   -1.6154   -0.9147   1.9286
+O   -1.6481   -0.8165   1.995
+N   -1.6977   -0.9804   1.8467
+H   -1.6504   -1.0476   1.7879
+CA   -1.8218   -0.9465   1.7799
+HA   -1.8408   -1.0393   1.726
+CB   -1.936   -0.9421   1.881
+HB1   -1.9165   -1.0118   1.9625
+HB2   -2.0277   -0.9721   1.8302
+HB3   -1.9479   -0.8426   1.9238
+C   -1.8126   -0.8356   1.676
+O   -1.8694   -0.8509   1.5681
+N   -1.7461   -0.7243   1.7078
+H   -1.7179   -0.717   1.8045
+CA   -1.713   -0.6176   1.6155
+HA   -1.7987   -0.5979   1.551
+CB   -1.6872   -0.4861   1.6883
+HB1   -1.7691   -0.4558   1.7536
+HB2   -1.6658   -0.4073   1.6161
+HB3   -1.6046   -0.5036   1.7573
+C   -1.5984   -0.6671   1.5283
+O   -1.4831   -0.6361   1.5572
+N   -1.6294   -0.7577   1.4353
+H   -1.728   -0.7794   1.4353
+CA   -1.5433   -0.86   1.3794
+HA   -1.603   -0.9342   1.3263
+CB   -1.4514   -0.8034   1.2715
+HB1   -1.3634   -0.7576   1.3166
+HB2   -1.5029   -0.7385   1.2007
+HB3   -1.4088   -0.8858   1.2143
+C   -1.4821   -0.951   1.485
+O   -1.537   -0.965   1.5941
+N   -1.3667   -1.0123   1.4578
+H   -1.3291   -1.0085   1.3641
+CA   -1.2943   -1.1044   1.5431
+HA   -1.3009   -1.0959   1.6516
+CB   -1.3581   -1.239   1.5098
+HB1   -1.3494   -1.2527   1.402
+HB2   -1.465   -1.241   1.5312
+HB3   -1.3126   -1.3233   1.5616
+C   -1.1468   -1.0948   1.507
+O   -1.1064   -1.138   1.3993
+N   -1.0673   -1.0367   1.5972
+H   -1.1079   -1.0215   1.6884
+CA   -0.9298   -0.9997   1.5704
+HA   -0.8947   -1.0647   1.4902
+CB   -0.9315   -0.8584   1.5126
+HB1   -0.8286   -0.8252   1.4989
+HB2   -0.9746   -0.7933   1.5886
+HB3   -0.9937   -0.8474   1.4238
+C   -0.8419   -1.0082   1.6943
+O   -0.891   -0.9925   1.8059
+N   -0.7108   -1.0303   1.6814
+H   -0.6714   -1.0518   1.5909
+CA   -0.6163   -1.022   1.7909
+HA   -0.6483   -0.9358   1.8495
+CB   -0.6119   -1.1464   1.8791
+HB1   -0.6914   -1.1508   1.9536
+HB2   -0.5304   -1.1387   1.951
+HB3   -0.617   -1.237   1.8187
+C   -0.4713   -1.0088   1.7467
+O   -0.4382   -1.0734   1.6475
+N   -0.3904   -0.9239   1.8105
+H   -0.4214   -0.8583   1.8808
+CA   -0.2622   -0.8872   1.7539
+HA   -0.2148   -0.9759   1.7117
+CB   -0.2879   -0.7752   1.6535
+HB1   -0.2987   -0.6737   1.6917
+HB2   -0.3746   -0.8021   1.5931
+HB3   -0.2039   -0.7718   1.5841
+C   -0.1695   -0.8363   1.8634
+O   -0.204   -0.76   1.9533
+N   -0.0419   -0.8706   1.8442
+H   -0.0262   -0.9322   1.7658
+CH3   0.0703   -0.8364   1.9293
+HH31   0.1379   -0.7762   1.8685
+HH32   0.1139   -0.9169   1.9884
+HH33   0.0418   -0.7708   2.0115
+132
+ 100. 100. 100.
+HH31   -1.2239   -0.7009   1.5699
+CH3   -1.2108   -0.7999   1.5262
+HH32   -1.288   -0.872   1.5531
+HH33   -1.2102   -0.7856   1.4182
+C   -1.0763   -0.8566   1.5693
+O   -1.0359   -0.96   1.5166
+N   -0.9963   -0.794   1.656
+H   -1.0477   -0.715   1.6923
+CA   -0.8549   -0.8137   1.6806
+HA   -0.8296   -0.9001   1.6192
+CB   -0.7726   -0.6947   1.6322
+HB1   -0.8008   -0.6115   1.6968
+HB2   -0.803   -0.6695   1.5307
+HB3   -0.6666   -0.7198   1.6292
+C   -0.839   -0.8503   1.8275
+O   -0.7608   -0.7888   1.8996
+N   -0.9084   -0.9556   1.8714
+H   -0.9842   -0.9968   1.8188
+CA   -0.9159   -0.9945   2.0107
+HA   -0.9925   -1.0719   2.0167
+CB   -0.7822   -1.0576   2.0485
+HB1   -0.7469   -1.14   1.9864
+HB2   -0.799   -1.1018   2.1467
+HB3   -0.7002   -0.9859   2.0461
+C   -0.9705   -0.8934   2.1106
+O   -1.074   -0.915   2.1732
+N   -0.8791   -0.8014   2.1423
+H   -0.8074   -0.7994   2.0711
+CA   -0.8974   -0.6885   2.2313
+HA   -0.9957   -0.6853   2.2781
+CB   -0.8008   -0.7119   2.3471
+HB1   -0.7865   -0.6217   2.4066
+HB2   -0.702   -0.744   2.3141
+HB3   -0.8434   -0.7839   2.417
+C   -0.8732   -0.553   2.1662
+O   -0.9262   -0.4517   2.2111
+N   -0.7962   -0.546   2.0573
+H   -0.7921   -0.6314   2.0037
+CA   -0.7219   -0.4283   2.0171
+HA   -0.6582   -0.3971   2.0998
+CB   -0.6171   -0.4829   1.9205
+HB1   -0.5449   -0.5382   1.9807
+HB2   -0.5633   -0.3969   1.8805
+HB3   -0.6484   -0.5463   1.8376
+C   -0.814   -0.3233   1.9566
+O   -0.8294   -0.3157   1.8349
+N   -0.8858   -0.2427   2.0352
+H   -0.8797   -0.2552   2.1353
+CA   -0.9908   -0.1495   1.9994
+HA   -1.021   -0.0972   2.0901
+CB   -0.9492   -0.0438   1.8976
+HB1   -0.9209   -0.097   1.8067
+HB2   -0.8638   0.0079   1.9415
+HB3   -1.0367   0.0181   1.8778
+C   -1.1148   -0.2228   1.9502
+O   -1.2267   -0.1861   1.9855
+N   -1.0998   -0.3333   1.8768
+H   -1.0062   -0.3519   1.8438
+CA   -1.2061   -0.4138   1.8201
+HA   -1.304   -0.366   1.824
+CB   -1.1611   -0.4269   1.6749
+HB1   -1.082   -0.4983   1.6517
+HB2   -1.1304   -0.3341   1.6267
+HB3   -1.2406   -0.4605   1.6083
+C   -1.2125   -0.5487   1.8903
+O   -1.135   -0.6355   1.8508
+N   -1.2974   -0.5681   1.9915
+H   -1.3575   -0.4893   2.0108
+CA   -1.2946   -0.6711   2.0933
+HA   -1.1968   -0.7191   2.0958
+CB   -1.3129   -0.6032   2.2288
+HB1   -1.4174   -0.5722   2.2283
+HB2   -1.2465   -0.5168   2.2296
+HB3   -1.2824   -0.674   2.3059
+C   -1.3939   -0.7794   2.0537
+O   -1.5057   -0.7839   2.1046
+N   -1.3487   -0.8608   1.958
+H   -1.2591   -0.8373   1.9176
+CA   -1.399   -0.9903   1.9169
+HA   -1.414   -1.0504   2.0066
+CB   -1.5363   -0.9721   1.8528
+HB1   -1.6074   -0.9372   1.9277
+HB2   -1.5738   -1.0707   1.8256
+HB3   -1.536   -0.9078   1.7648
+C   -1.2897   -1.0583   1.8356
+O   -1.1732   -1.0194   1.8313
+N   -1.3337   -1.1636   1.7663
+H   -1.4302   -1.1871   1.7481
+CA   -1.243   -1.2461   1.689
+HA   -1.1411   -1.2078   1.6951
+CB   -1.2404   -1.3839   1.7545
+HB1   -1.1857   -1.3962   1.848
+HB2   -1.1909   -1.4523   1.6855
+HB3   -1.3392   -1.4273   1.7699
+C   -1.2857   -1.2474   1.5429
+O   -1.3941   -1.2972   1.5136
+N   -1.1947   -1.1995   1.4578
+H   -1.1201   -1.1429   1.4957
+CA   -1.1939   -1.2281   1.3158
+HA   -1.2232   -1.3326   1.3056
+CB   -1.2899   -1.1352   1.2419
+HB1   -1.3924   -1.1663   1.2625
+HB2   -1.2639   -1.1322   1.1361
+HB3   -1.2805   -1.0318   1.275
+C   -1.0494   -1.2147   1.27
+O   -0.9972   -1.3178   1.2283
+N   -0.9942   -1.0932   1.2667
+H   -1.0512   -1.0256   1.3156
+CA   -0.8559   -1.0635   1.2354
+HA   -0.833   -1.082   1.1304
+CB   -0.825   -0.9147   1.2495
+HB1   -0.8176   -0.8861   1.3544
+HB2   -0.8947   -0.846   1.2013
+HB3   -0.732   -0.8794   1.205
+C   -0.7565   -1.1355   1.3254
+O   -0.6523   -1.18   1.2777
+N   -0.791   -1.1463   1.4539
+H   -0.8788   -1.1063   1.4837
+CA   -0.7053   -1.188   1.5631
+HA   -0.7558   -1.1549   1.6538
+CB   -0.7088   -1.3405   1.5673
+HB1   -0.6895   -1.3826   1.4687
+HB2   -0.8005   -1.3758   1.6146
+HB3   -0.6285   -1.3698   1.635
+C   -0.5715   -1.1164   1.5513
+O   -0.5633   -0.9941   1.5606
+N   -0.4633   -1.1938   1.5401
+H   -0.4859   -1.2913   1.5264
+CH3   -0.3305   -1.1365   1.5307
+HH31   -0.2957   -1.1212   1.4286
+HH32   -0.2625   -1.215   1.5637
+HH33   -0.3265   -1.0511   1.5983
+132
+ 100. 100. 100.
+HH31   -0.3261   -0.9209   2.604
+CH3   -0.4035   -0.8476   2.5812
+HH32   -0.4821   -0.8483   2.6568
+HH33   -0.3666   -0.745   2.5788
+C   -0.4703   -0.8799   2.4483
+O   -0.4088   -0.9335   2.3565
+N   -0.603   -0.8656   2.4428
+H   -0.638   -0.8295   2.5304
+CA   -0.6786   -0.8683   2.3193
+HA   -0.6515   -0.9513   2.2541
+CB   -0.8269   -0.8911   2.3474
+HB1   -0.8814   -0.8421   2.2667
+HB2   -0.8619   -0.8535   2.4435
+HB3   -0.8508   -0.9971   2.3395
+C   -0.6534   -0.7362   2.248
+O   -0.6682   -0.6293   2.3068
+N   -0.6399   -0.7401   2.1153
+H   -0.6256   -0.8329   2.0779
+CA   -0.6371   -0.6295   2.0217
+HA   -0.5745   -0.5545   2.0701
+CB   -0.5637   -0.672   1.8949
+HB1   -0.5957   -0.77   1.8594
+HB2   -0.4581   -0.6697   1.9217
+HB3   -0.5723   -0.6006   1.813
+C   -0.7689   -0.559   1.9929
+O   -0.8252   -0.563   1.8838
+N   -0.8238   -0.4981   2.0983
+H   -0.7853   -0.5286   2.1865
+CA   -0.9306   -0.4002   2.0943
+HA   -0.9666   -0.4077   2.1969
+CB   -0.8667   -0.2626   2.0778
+HB1   -0.8175   -0.2653   1.9806
+HB2   -0.7899   -0.2485   2.1538
+HB3   -0.9351   -0.179   2.0924
+C   -1.0507   -0.4402   2.0099
+O   -1.1158   -0.5432   2.0262
+N   -1.0849   -0.3506   1.917
+H   -1.047   -0.2574   1.9258
+CA   -1.2002   -0.3669   1.8308
+HA   -1.292   -0.3721   1.8894
+CB   -1.2065   -0.2349   1.7546
+HB1   -1.2202   -0.1627   1.8351
+HB2   -1.2916   -0.2377   1.6866
+HB3   -1.1148   -0.2141   1.6995
+C   -1.1903   -0.4875   1.7385
+O   -1.2856   -0.5623   1.7178
+N   -1.0754   -0.4966   1.671
+H   -1.0109   -0.4264   1.7043
+CA   -1.0321   -0.6116   1.5942
+HA   -1.0918   -0.61   1.503
+CB   -0.8849   -0.593   1.5585
+HB1   -0.8598   -0.487   1.5575
+HB2   -0.876   -0.633   1.4575
+HB3   -0.8187   -0.6523   1.6216
+C   -1.0466   -0.7491   1.6577
+O   -1.0863   -0.8445   1.5911
+N   -1.0096   -0.7531   1.7859
+H   -0.9655   -0.6695   1.8216
+CA   -1.0364   -0.8705   1.8665
+HA   -1.0114   -0.9625   1.8137
+CB   -0.938   -0.8632   1.9829
+HB1   -0.8378   -0.8576   1.9402
+HB2   -0.9398   -0.9463   2.0534
+HB3   -0.9572   -0.7704   2.0368
+C   -1.1807   -0.8877   1.912
+O   -1.2342   -0.9984   1.9107
+N   -1.2404   -0.7796   1.9626
+H   -1.1945   -0.6896   1.9644
+CA   -1.3802   -0.7836   2.0003
+HA   -1.3871   -0.8624   2.0753
+CB   -1.4131   -0.6506   2.0675
+HB1   -1.3429   -0.624   2.1465
+HB2   -1.5109   -0.6512   2.1157
+HB3   -1.4119   -0.5722   1.9917
+C   -1.4725   -0.8246   1.8864
+O   -1.5774   -0.8822   1.9143
+N   -1.4367   -0.7924   1.7619
+H   -1.3697   -0.7179   1.749
+CA   -1.5131   -0.8392   1.648
+HA   -1.6159   -0.8533   1.6814
+CB   -1.5166   -0.7208   1.5519
+HB1   -1.5685   -0.6462   1.6121
+HB2   -1.5726   -0.7551   1.4649
+HB3   -1.4112   -0.7043   1.5296
+C   -1.4528   -0.9648   1.5868
+O   -1.5065   -1.0256   1.4944
+N   -1.3388   -1.0148   1.6352
+H   -1.301   -0.9832   1.7234
+CA   -1.2819   -1.141   1.5924
+HA   -1.1927   -1.1435   1.655
+CB   -1.3661   -1.2585   1.6412
+HB1   -1.454   -1.2464   1.5779
+HB2   -1.4021   -1.2484   1.7436
+HB3   -1.3131   -1.3522   1.6235
+C   -1.2292   -1.1539   1.4502
+O   -1.2395   -1.2542   1.3799
+N   -1.1403   -1.059   1.4197
+H   -1.1307   -0.991   1.4938
+CA   -1.0533   -1.0616   1.3039
+HA   -1.0911   -1.1347   1.2325
+CB   -1.0498   -0.9207   1.2453
+HB1   -1.0085   -0.9324   1.1451
+HB2   -0.9864   -0.861   1.3109
+HB3   -1.1512   -0.8855   1.2263
+C   -0.9109   -1.1019   1.3394
+O   -0.8469   -1.1799   1.2692
+N   -0.8551   -1.0443   1.4461
+H   -0.9109   -0.9771   1.4967
+CA   -0.7123   -1.0525   1.4694
+HA   -0.6697   -1.1441   1.4282
+CB   -0.6486   -0.9311   1.4023
+HB1   -0.5412   -0.9455   1.4138
+HB2   -0.6759   -0.8361   1.4482
+HB3   -0.6791   -0.9394   1.298
+C   -0.7002   -1.0493   1.6211
+O   -0.6918   -0.9428   1.6817
+N   -0.722   -1.1631   1.6875
+H   -0.7248   -1.2526   1.6409
+CA   -0.7321   -1.1686   1.8319
+HA   -0.8301   -1.1297   1.8597
+CB   -0.7345   -1.3149   1.8753
+HB1   -0.6389   -1.3639   1.8566
+HB2   -0.8263   -1.366   1.8462
+HB3   -0.7422   -1.3204   1.9839
+C   -0.631   -1.0955   1.9191
+O   -0.6712   -1.0368   2.0193
+N   -0.5013   -1.1065   1.8892
+H   -0.4728   -1.155   1.8053
+CH3   -0.3883   -1.0506   1.9605
+HH31   -0.2998   -1.1048   1.927
+HH32   -0.4204   -1.0606   2.0642
+HH33   -0.3665   -0.9463   1.9372
+132
+ 100. 100. 100.
+HH31   -0.2637   -1.191   1.743
+CH3   -0.3635   -1.1482   1.7519
+HH32   -0.3546   -1.057   1.693
+HH33   -0.4262   -1.2246   1.7059
+C   -0.4201   -1.1295   1.8919
+O   -0.4586   -1.2241   1.9602
+N   -0.4227   -1.0029   1.9343
+H   -0.4181   -0.9332   1.8614
+CA   -0.438   -0.9465   2.0669
+HA   -0.4695   -1.0162   2.1445
+CB   -0.2986   -0.8943   2.1008
+HB1   -0.2653   -0.824   2.0245
+HB2   -0.2259   -0.9754   2.0965
+HB3   -0.2968   -0.838   2.1941
+C   -0.5398   -0.8336   2.0755
+O   -0.6471   -0.8507   2.1329
+N   -0.5097   -0.7196   2.0129
+H   -0.4215   -0.712   1.9643
+CA   -0.5984   -0.6051   2.0082
+HA   -0.642   -0.5996   2.108
+CB   -0.5265   -0.4755   1.9718
+HB1   -0.5971   -0.3925   1.9717
+HB2   -0.4895   -0.4935   1.8708
+HB3   -0.4388   -0.4555   2.0334
+C   -0.7123   -0.6318   1.911
+O   -0.7055   -0.594   1.7942
+N   -0.8187   -0.682   1.9742
+H   -0.8167   -0.7227   2.0666
+CA   -0.9521   -0.6751   1.9182
+HA   -0.9615   -0.7293   1.824
+CB   -1.0504   -0.7354   2.0181
+HB1   -1.1534   -0.7336   1.9825
+HB2   -1.0653   -0.695   2.1182
+HB3   -1.0279   -0.842   2.023
+C   -0.9955   -0.532   1.89
+O   -1.0108   -0.4464   1.977
+N   -1.0067   -0.5052   1.7597
+H   -0.9631   -0.5624   1.6888
+CA   -1.0814   -0.3923   1.708
+HA   -1.0488   -0.3106   1.7724
+CB   -1.0611   -0.3566   1.561
+HB1   -1.0679   -0.448   1.5019
+HB2   -0.9601   -0.3207   1.5413
+HB3   -1.1181   -0.2705   1.5264
+C   -1.2309   -0.4053   1.7339
+O   -1.3091   -0.4413   1.6461
+N   -1.2709   -0.3939   1.8607
+H   -1.1957   -0.3744   1.9253
+CA   -1.3988   -0.4327   1.9166
+HA   -1.3841   -0.4093   2.022
+CB   -1.5088   -0.3402   1.8654
+HB1   -1.5338   -0.3638   1.7619
+HB2   -1.4835   -0.2342   1.8684
+HB3   -1.5985   -0.3465   1.9271
+C   -1.4441   -0.5774   1.9033
+O   -1.4503   -0.6482   2.0036
+N   -1.4715   -0.6186   1.7793
+H   -1.4626   -0.5372   1.7201
+CA   -1.5071   -0.7513   1.7333
+HA   -1.6151   -0.7619   1.7436
+CB   -1.4759   -0.7411   1.5843
+HB1   -1.4939   -0.8247   1.5167
+HB2   -1.3747   -0.71   1.5582
+HB3   -1.5458   -0.6647   1.5504
+C   -1.4497   -0.8668   1.8141
+O   -1.3465   -0.9203   1.774
+N   -1.5177   -0.9177   1.9171
+H   -1.5989   -0.8637   1.9433
+CA   -1.465   -0.9982   2.0255
+HA   -1.397   -0.9276   2.0733
+CB   -1.5768   -1.0336   2.1232
+HB1   -1.6022   -0.9401   2.1732
+HB2   -1.543   -1.094   2.2074
+HB3   -1.6595   -1.0806   2.07
+C   -1.3934   -1.1253   1.9822
+O   -1.4595   -1.2193   1.9385
+N   -1.2601   -1.1288   1.9875
+H   -1.2104   -1.0473   2.0205
+CA   -1.1698   -1.2192   1.9191
+HA   -1.0727   -1.1817   1.9515
+CB   -1.1819   -1.3571   1.9835
+HB1   -1.1022   -1.4207   1.945
+HB2   -1.2806   -1.4028   1.9771
+HB3   -1.1731   -1.3605   2.0921
+C   -1.171   -1.2239   1.767
+O   -1.0654   -1.2244   1.7041
+N   -1.2854   -1.1963   1.7039
+H   -1.366   -1.2013   1.7645
+CA   -1.3028   -1.1791   1.561
+HA   -1.2884   -1.2749   1.511
+CB   -1.4469   -1.1354   1.5358
+HB1   -1.4468   -1.0862   1.4385
+HB2   -1.4751   -1.0673   1.616
+HB3   -1.5196   -1.2162   1.5277
+C   -1.2077   -1.0894   1.4832
+O   -1.1786   -1.1077   1.3652
+N   -1.1529   -0.9861   1.5476
+H   -1.1715   -0.9727   1.646
+CA   -1.0537   -0.8991   1.4876
+HA   -1.0039   -0.9588   1.4112
+CB   -1.1205   -0.7783   1.4226
+HB1   -1.216   -0.8125   1.3828
+HB2   -1.0611   -0.7277   1.3465
+HB3   -1.1309   -0.6985   1.4961
+C   -0.9389   -0.8708   1.5834
+O   -0.8899   -0.7582   1.5813
+N   -0.8944   -0.9657   1.6662
+H   -0.9364   -1.0561   1.65
+CA   -0.7687   -0.97   1.7381
+HA   -0.7754   -0.8936   1.8156
+CB   -0.7537   -1.1028   1.8118
+HB1   -0.8511   -1.1364   1.8473
+HB2   -0.6935   -1.076   1.8987
+HB3   -0.7012   -1.1769   1.7514
+C   -0.6498   -0.9403   1.6478
+O   -0.6081   -1.0351   1.5816
+N   -0.606   -0.8142   1.6465
+H   -0.6529   -0.7435   1.7012
+CA   -0.5186   -0.7611   1.5438
+HA   -0.4936   -0.8404   1.4733
+CB   -0.5865   -0.65   1.4641
+HB1   -0.6603   -0.6985   1.4002
+HB2   -0.518   -0.5912   1.4031
+HB3   -0.6215   -0.5891   1.5475
+C   -0.3829   -0.7252   1.6026
+O   -0.3638   -0.7477   1.7219
+N   -0.2854   -0.6879   1.5193
+H   -0.2984   -0.6733   1.4203
+CH3   -0.1566   -0.6516   1.575
+HH31   -0.1214   -0.7166   1.6551
+HH32   -0.1629   -0.5541   1.6234
+HH33   -0.0803   -0.6477   1.4973
+132
+ 100. 100. 100.
+HH31   -0.6273   -0.5386   2.1838
+CH3   -0.6973   -0.6222   2.1825
+HH32   -0.703   -0.6627   2.0815
+HH33   -0.6673   -0.7042   2.2477
+C   -0.8385   -0.5779   2.218
+O   -0.873   -0.4627   2.1925
+N   -0.9174   -0.667   2.2784
+H   -0.8874   -0.7633   2.2828
+CA   -1.0496   -0.6326   2.3269
+HA   -1.1041   -0.5873   2.2441
+CB   -1.1275   -0.7572   2.3682
+HB1   -1.0867   -0.8416   2.3125
+HB2   -1.231   -0.7463   2.336
+HB3   -1.12   -0.7784   2.4748
+C   -1.0443   -0.5283   2.4376
+O   -1.1316   -0.4423   2.447
+N   -0.9609   -0.5398   2.5412
+H   -0.9109   -0.6273   2.5349
+CA   -0.9534   -0.4466   2.6518
+HA   -1.0489   -0.4026   2.6808
+CB   -0.9081   -0.5272   2.7732
+HB1   -0.82   -0.5889   2.7552
+HB2   -0.9921   -0.5864   2.8095
+HB3   -0.8839   -0.4623   2.8573
+C   -0.8648   -0.3285   2.6146
+O   -0.7571   -0.3039   2.6685
+N   -0.9098   -0.2681   2.5045
+H   -0.9986   -0.3003   2.4687
+CA   -0.8395   -0.1677   2.4272
+HA   -0.8139   -0.0844   2.4927
+CB   -0.7067   -0.2222   2.3754
+HB1   -0.7279   -0.3188   2.3295
+HB2   -0.6285   -0.2377   2.4498
+HB3   -0.6619   -0.1508   2.3063
+C   -0.9372   -0.1133   2.3239
+O   -0.9933   -0.0062   2.346
+N   -0.9616   -0.1887   2.2165
+H   -0.9302   -0.2846   2.2198
+CA   -1.0352   -0.1497   2.0979
+HA   -1.1016   -0.0693   2.1296
+CB   -0.9289   -0.1017   1.9995
+HB1   -0.8834   -0.1892   1.953
+HB2   -0.8616   -0.0289   2.0449
+HB3   -0.9703   -0.0497   1.9131
+C   -1.1344   -0.2572   2.0561
+O   -1.2541   -0.2354   2.0736
+N   -1.0892   -0.3756   2.0141
+H   -0.991   -0.396   2.0019
+CA   -1.1733   -0.4872   1.9757
+HA   -1.2476   -0.5122   2.0515
+CB   -1.2502   -0.4487   1.8496
+HB1   -1.3045   -0.3553   1.8641
+HB2   -1.3196   -0.5255   1.8152
+HB3   -1.1778   -0.4329   1.7697
+C   -1.0856   -0.6055   1.9373
+O   -0.9662   -0.5905   1.9123
+N   -1.1481   -0.7235   1.9381
+H   -1.2473   -0.7223   1.9565
+CA   -1.0897   -0.8471   1.8899
+HA   -0.9885   -0.8584   1.9286
+CB   -1.1719   -0.9611   1.9494
+HB1   -1.2756   -0.944   1.9202
+HB2   -1.1707   -0.9564   2.0583
+HB3   -1.1446   -1.0634   1.9238
+C   -1.0834   -0.8469   1.7378
+O   -1.1354   -0.9399   1.6766
+N   -1.0102   -0.7576   1.6707
+H   -0.9737   -0.6845   1.73
+CA   -1.0193   -0.7306   1.5286
+HA   -1.1225   -0.7046   1.5048
+CB   -0.9479   -0.5997   1.4962
+HB1   -0.842   -0.5957   1.5216
+HB2   -1.0067   -0.5281   1.5536
+HB3   -0.9622   -0.5826   1.3895
+C   -0.9694   -0.8413   1.4368
+O   -1.0441   -0.9133   1.371
+N   -0.8379   -0.8633   1.4304
+H   -0.7638   -0.8141   1.4783
+CA   -0.7778   -0.9822   1.3734
+HA   -0.7956   -0.9722   1.2663
+CB   -0.6268   -0.969   1.3906
+HB1   -0.5655   -1.0524   1.3563
+HB2   -0.6007   -0.9561   1.4956
+HB3   -0.5859   -0.8874   1.3309
+C   -0.8356   -1.1135   1.4243
+O   -0.8497   -1.206   1.3446
+N   -0.8677   -1.1272   1.5532
+H   -0.848   -1.0541   1.62
+CA   -0.9111   -1.2541   1.6079
+HA   -0.8316   -1.3271   1.5925
+CB   -0.9227   -1.2433   1.7597
+HB1   -0.9663   -1.3345   1.8004
+HB2   -1.0039   -1.1737   1.7809
+HB3   -0.8299   -1.2008   1.7978
+C   -1.0426   -1.3057   1.5512
+O   -1.0599   -1.4173   1.5026
+N   -1.1411   -1.216   1.543
+H   -1.1328   -1.1277   1.5914
+CA   -1.2738   -1.2403   1.4902
+HA   -1.3137   -1.3313   1.535
+CB   -1.3597   -1.1237   1.5385
+HB1   -1.3433   -1.1114   1.6455
+HB2   -1.4618   -1.1565   1.5189
+HB3   -1.348   -1.0373   1.4731
+C   -1.2747   -1.2495   1.3383
+O   -1.3512   -1.3262   1.2802
+N   -1.1922   -1.1707   1.269
+H   -1.1237   -1.1077   1.3083
+CA   -1.1513   -1.1982   1.1327
+HA   -1.2372   -1.176   1.0693
+CB   -1.0416   -1.1019   1.0881
+HB1   -1.034   -1.1113   0.9798
+HB2   -0.9443   -1.1358   1.1235
+HB3   -1.0724   -1.0009   1.1152
+C   -1.0894   -1.3328   1.098
+O   -1.1352   -1.3977   1.0042
+N   -0.9896   -1.387   1.1682
+H   -0.9408   -1.3202   1.226
+CA   -0.9417   -1.5219   1.1456
+HA   -0.9183   -1.533   1.0397
+CB   -0.8119   -1.5322   1.2252
+HB1   -0.7397   -1.4552   1.1982
+HB2   -0.7645   -1.6289   1.2085
+HB3   -0.8257   -1.5162   1.3322
+C   -1.0474   -1.6237   1.1859
+O   -1.0773   -1.7205   1.1162
+N   -1.0886   -1.6161   1.3126
+H   -1.0569   -1.5344   1.3629
+CH3   -1.1572   -1.7212   1.385
+HH31   -1.195   -1.794   1.3133
+HH32   -1.2449   -1.6718   1.4269
+HH33   -1.087   -1.7662   1.4552
+132
+ 100. 100. 100.
+HH31   -0.2903   -0.4936   2.2511
+CH3   -0.3554   -0.4221   2.3013
+HH32   -0.3134   -0.3702   2.3875
+HH33   -0.3845   -0.3471   2.2278
+C   -0.4693   -0.5062   2.3572
+O   -0.4404   -0.6134   2.4099
+N   -0.5902   -0.4497   2.3617
+H   -0.606   -0.3656   2.3079
+CA   -0.7023   -0.4967   2.4405
+HA   -0.6978   -0.6055   2.4363
+CB   -0.6758   -0.4641   2.5872
+HB1   -0.5739   -0.4911   2.6149
+HB2   -0.7353   -0.5343   2.6456
+HB3   -0.6909   -0.3588   2.611
+C   -0.8361   -0.4435   2.3912
+O   -0.8479   -0.4099   2.2736
+N   -0.9318   -0.4365   2.484
+H   -0.9173   -0.4698   2.5783
+CA   -1.0652   -0.3821   2.4689
+HA   -1.1217   -0.4317   2.5479
+CB   -1.0601   -0.2317   2.494
+HB1   -1.1624   -0.1962   2.4817
+HB2   -0.9933   -0.1823   2.4235
+HB3   -1.0219   -0.2109   2.594
+C   -1.1273   -0.4334   2.3397
+O   -1.146   -0.5518   2.3125
+N   -1.1584   -0.338   2.2517
+H   -1.1465   -0.2436   2.2858
+CA   -1.2114   -0.361   2.1188
+HA   -1.2996   -0.4233   2.1335
+CB   -1.2354   -0.2218   2.0611
+HB1   -1.2804   -0.2439   1.9642
+HB2   -1.1446   -0.1632   2.0471
+HB3   -1.2965   -0.1578   2.1247
+C   -1.1097   -0.4227   2.0238
+O   -1.145   -0.4982   1.9335
+N   -0.983   -0.3817   2.0324
+H   -0.9502   -0.3307   2.1133
+CA   -0.8819   -0.4197   1.9358
+HA   -0.9196   -0.3863   1.8391
+CB   -0.7542   -0.337   1.9474
+HB1   -0.6826   -0.3634   1.8695
+HB2   -0.7092   -0.3472   2.0461
+HB3   -0.7687   -0.2325   1.92
+C   -0.8642   -0.5708   1.9317
+O   -0.8759   -0.627   1.8231
+N   -0.8504   -0.6334   2.0489
+H   -0.8457   -0.5752   2.1313
+CA   -0.8501   -0.7758   2.0754
+HA   -0.7596   -0.8264   2.0419
+CB   -0.8502   -0.8017   2.2258
+HB1   -0.8422   -0.9104   2.2284
+HB2   -0.9411   -0.7669   2.2749
+HB3   -0.7644   -0.7542   2.2734
+C   -0.9644   -0.8426   2.0003
+O   -0.9443   -0.9298   1.9161
+N   -1.088   -0.8017   2.0301
+H   -1.0928   -0.7245   2.0951
+CA   -1.2132   -0.8486   1.9741
+HA   -1.2101   -0.9541   2.0013
+CB   -1.3285   -0.7762   2.043
+HB1   -1.3551   -0.817   2.1405
+HB2   -1.4177   -0.7965   1.9837
+HB3   -1.3135   -0.6683   2.0477
+C   -1.2179   -0.8401   1.8222
+O   -1.2545   -0.938   1.7575
+N   -1.1825   -0.7259   1.7628
+H   -1.1632   -0.6471   1.823
+CA   -1.1576   -0.7141   1.6206
+HA   -1.252   -0.7467   1.5768
+CB   -1.1186   -0.5684   1.5976
+HB1   -1.1223   -0.5491   1.4903
+HB2   -1.0201   -0.5462   1.6385
+HB3   -1.1878   -0.5004   1.6472
+C   -1.0519   -0.8129   1.5735
+O   -1.0699   -0.8821   1.4735
+N   -0.9422   -0.8269   1.6483
+H   -0.9334   -0.7637   1.7266
+CA   -0.8342   -0.9176   1.615
+HA   -0.797   -0.897   1.5146
+CB   -0.7092   -0.9012   1.701
+HB1   -0.6274   -0.946   1.6446
+HB2   -0.7271   -0.9402   1.8012
+HB3   -0.688   -0.7949   1.7123
+C   -0.8863   -1.0605   1.6093
+O   -0.8634   -1.1312   1.5114
+N   -0.9608   -1.1038   1.7113
+H   -0.9734   -1.0496   1.7956
+CA   -1.0241   -1.2339   1.7036
+HA   -0.9468   -1.3089   1.6868
+CB   -1.0865   -1.2775   1.8358
+HB1   -1.0134   -1.289   1.9159
+HB2   -1.1333   -1.3758   1.83
+HB3   -1.168   -1.2074   1.8536
+C   -1.1252   -1.242   1.5902
+O   -1.1313   -1.3381   1.5137
+N   -1.2077   -1.1404   1.5641
+H   -1.2028   -1.058   1.6224
+CA   -1.324   -1.1571   1.4793
+HA   -1.3825   -1.244   1.5092
+CB   -1.4149   -1.0357   1.4962
+HB1   -1.4666   -1.0421   1.592
+HB2   -1.4958   -1.0505   1.4246
+HB3   -1.3665   -0.9383   1.4903
+C   -1.2856   -1.171   1.3327
+O   -1.3258   -1.2594   1.2572
+N   -1.1988   -1.0808   1.2863
+H   -1.1486   -1.0217   1.3509
+CA   -1.1525   -1.0652   1.1498
+HA   -1.2326   -1.086   1.079
+CB   -1.1041   -0.9227   1.1245
+HB1   -1.0469   -0.9211   1.0317
+HB2   -1.0376   -0.8769   1.1977
+HB3   -1.1868   -0.8534   1.1089
+C   -1.0402   -1.1612   1.1131
+O   -1.0289   -1.1958   0.9957
+N   -0.9564   -1.1942   1.2117
+H   -0.98   -1.1503   1.2995
+CA   -0.8413   -1.2797   1.191
+HA   -0.8427   -1.3236   1.0913
+CB   -0.7175   -1.1916   1.206
+HB1   -0.6353   -1.2626   1.2153
+HB2   -0.7221   -1.1471   1.3054
+HB3   -0.6859   -1.1207   1.1295
+C   -0.8443   -1.4065   1.2751
+O   -0.8599   -1.5134   1.2166
+N   -0.8294   -1.4   1.4076
+H   -0.8321   -1.3054   1.4429
+CH3   -0.8343   -1.5143   1.4966
+HH31   -0.9377   -1.534   1.5249
+HH32   -0.772   -1.496   1.5842
+HH33   -0.8059   -1.6078   1.4483
+132
+ 100. 100. 100.
+HH31   0.0719   -1.0155   1.8871
+CH3   0.0342   -0.9163   1.912
+HH32   0.0467   -0.8869   2.0162
+HH33   0.0759   -0.8309   1.8585
+C   -0.1141   -0.9265   1.8792
+O   -0.1527   -0.9711   1.7715
+N   -0.207   -0.8868   1.9664
+H   -0.1739   -0.8481   2.0537
+CA   -0.3513   -0.8991   1.9619
+HA   -0.3857   -0.9265   1.8622
+CB   -0.4042   -0.9983   2.0651
+HB1   -0.5131   -0.9971   2.0713
+HB2   -0.3692   -0.9631   2.1621
+HB3   -0.3827   -1.1024   2.0408
+C   -0.4146   -0.7633   1.989
+O   -0.426   -0.7207   2.1038
+N   -0.4567   -0.6923   1.8841
+H   -0.4405   -0.7288   1.7914
+CA   -0.5332   -0.5706   1.9021
+HA   -0.4997   -0.5101   1.9864
+CB   -0.5235   -0.4721   1.7859
+HB1   -0.4193   -0.4505   1.7626
+HB2   -0.5784   -0.3814   1.8111
+HB3   -0.5619   -0.5266   1.6997
+C   -0.6786   -0.6104   1.9234
+O   -0.7378   -0.6818   1.8428
+N   -0.7386   -0.5626   2.0326
+H   -0.6891   -0.5213   2.1103
+CA   -0.8758   -0.5935   2.0677
+HA   -0.869   -0.702   2.0753
+CB   -0.9043   -0.5339   2.2052
+HB1   -0.8937   -0.4255   2.2001
+HB2   -0.8464   -0.5754   2.2878
+HB3   -1.0109   -0.5454   2.2246
+C   -0.9806   -0.5565   1.9637
+O   -0.9717   -0.4487   1.9055
+N   -1.0786   -0.6443   1.9409
+H   -1.0788   -0.7246   2.0021
+CA   -1.1862   -0.6098   1.8502
+HA   -1.1906   -0.5019   1.8354
+CB   -1.1562   -0.6663   1.7116
+HB1   -1.1367   -0.7735   1.7121
+HB2   -1.0762   -0.6041   1.6713
+HB3   -1.2422   -0.65   1.6465
+C   -1.3204   -0.6552   1.9057
+O   -1.4251   -0.6002   1.8723
+N   -1.3269   -0.7618   1.9858
+H   -1.2354   -0.8025   1.9987
+CA   -1.4369   -0.8189   2.0609
+HA   -1.3936   -0.9179   2.075
+CB   -1.4608   -0.7508   2.1953
+HB1   -1.5586   -0.7846   2.2295
+HB2   -1.4787   -0.6446   2.1785
+HB3   -1.38   -0.7852   2.26
+C   -1.5681   -0.8331   1.985
+O   -1.6073   -0.9436   1.9481
+N   -1.6389   -0.722   1.9636
+H   -1.5783   -0.6474   1.9949
+CA   -1.7493   -0.7011   1.8721
+HA   -1.8316   -0.7528   1.9214
+CB   -1.7833   -0.5525   1.8657
+HB1   -1.6943   -0.4895   1.8649
+HB2   -1.8483   -0.5227   1.948
+HB3   -1.839   -0.5205   1.7776
+C   -1.7285   -0.7617   1.734
+O   -1.8055   -0.8434   1.684
+N   -1.6168   -0.729   1.6686
+H   -1.546   -0.681   1.7222
+CA   -1.5961   -0.7596   1.5284
+HA   -1.6882   -0.7901   1.4788
+CB   -1.5475   -0.6349   1.455
+HB1   -1.6191   -0.5541   1.4704
+HB2   -1.5413   -0.6569   1.3485
+HB3   -1.4476   -0.6202   1.496
+C   -1.5095   -0.8841   1.5152
+O   -1.4058   -0.8883   1.4494
+N   -1.5555   -0.9846   1.5901
+H   -1.6492   -0.9732   1.6261
+CA   -1.4801   -1.0903   1.6544
+HA   -1.5514   -1.1318   1.7257
+CB   -1.4528   -1.209   1.5625
+HB1   -1.418   -1.1685   1.4675
+HB2   -1.5439   -1.2671   1.5482
+HB3   -1.3694   -1.2653   1.6043
+C   -1.362   -1.0423   1.7375
+O   -1.3312   -0.9239   1.7488
+N   -1.2996   -1.1343   1.8115
+H   -1.3208   -1.2325   1.8012
+CA   -1.2245   -1.1122   1.9334
+HA   -1.2939   -1.0799   2.011
+CB   -1.1615   -1.2439   1.978
+HB1   -1.0949   -1.282   1.9006
+HB2   -1.2379   -1.317   2.0044
+HB3   -1.1021   -1.2275   2.0679
+C   -1.1102   -1.0129   1.9183
+O   -1.1062   -0.9147   1.9921
+N   -1.0125   -1.0363   1.8304
+H   -1.0203   -1.1264   1.7855
+CA   -0.8932   -0.9547   1.8205
+HA   -0.9243   -0.8505   1.8286
+CB   -0.7957   -0.9883   1.933
+HB1   -0.8397   -0.9534   2.0264
+HB2   -0.6989   -0.9381   1.9309
+HB3   -0.7885   -1.097   1.9337
+C   -0.8255   -0.9767   1.6859
+O   -0.8572   -1.0749   1.6193
+N   -0.737   -0.8822   1.6536
+H   -0.7309   -0.797   1.7076
+CA   -0.6678   -0.8823   1.5262
+HA   -0.6881   -0.9746   1.4719
+CB   -0.7144   -0.77   1.434
+HB1   -0.8199   -0.7781   1.4078
+HB2   -0.6608   -0.7749   1.3392
+HB3   -0.7044   -0.6799   1.4945
+C   -0.5176   -0.8814   1.5504
+O   -0.467   -0.8196   1.6438
+N   -0.4376   -0.9463   1.4654
+H   -0.4807   -0.9842   1.3822
+CA   -0.2927   -0.945   1.4648
+HA   -0.2656   -0.9836   1.5631
+CB   -0.2435   -1.0469   1.3624
+HB1   -0.2937   -1.0187   1.2698
+HB2   -0.2697   -1.1494   1.3885
+HB3   -0.135   -1.0426   1.3535
+C   -0.2347   -0.8086   1.4304
+O   -0.2774   -0.7438   1.3351
+N   -0.1407   -0.7645   1.5143
+H   -0.1028   -0.8276   1.5834
+CH3   -0.0782   -0.6355   1.4931
+HH31   0.0191   -0.6293   1.5417
+HH32   -0.1488   -0.5672   1.5404
+HH33   -0.0738   -0.6169   1.3857
diff --git a/regtest/has-almost/rt2/colvar.reference b/regtest/has-almost/rt2/colvar.reference
new file mode 100644
index 0000000000000000000000000000000000000000..b782ac103b269645c0370e3ef64cc7771d718eb6
--- /dev/null
+++ b/regtest/has-almost/rt2/colvar.reference
@@ -0,0 +1,13 @@
+#! FIELDS time cs csn
+ 0.000000  86.6797  86.6797
+ 0.050000  56.3012  56.3012
+ 0.100000  38.1827  38.1827
+ 0.150000  13.8305  13.8305
+ 0.200000  18.7268  18.7268
+ 0.250000  94.5782  94.5782
+ 0.300000  58.3071  58.3071
+ 0.350000  27.9176  27.9176
+ 0.400000  15.3648  15.3648
+ 0.450000  27.7054  27.7054
+ 0.500000   1.2230   1.2230
+ 0.550000  45.3258  45.3258
diff --git a/regtest/has-almost/rt2/config b/regtest/has-almost/rt2/config
new file mode 100644
index 0000000000000000000000000000000000000000..fc145513172b6fb7f5f0d23ed30d9b84bf0ab201
--- /dev/null
+++ b/regtest/has-almost/rt2/config
@@ -0,0 +1,4 @@
+plumed_needs="almost"
+mpiprocs=2
+type=driver
+arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz"
diff --git a/regtest/has-almost/rt2/plumed.dat b/regtest/has-almost/rt2/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..94fe3831cd709d27a3e18578c17a9102a36eb907
--- /dev/null
+++ b/regtest/has-almost/rt2/plumed.dat
@@ -0,0 +1,4 @@
+cs: CS2BACKBONE ATOMS=7-126 NRES=17 TERMINI=NONE,NONE DATA=../../data/ NEIGH_FREQ=1 
+csn: CS2BACKBONE ATOMS=7-126 NRES=17 TERMINI=NONE,NONE DATA=../../data/ SERIAL NEIGH_FREQ=1
+
+PRINT ARG=cs,csn STRIDE=1 FILE=colvar FMT=%8.4f
diff --git a/src/colvar/NOE.cpp b/src/colvar/NOE.cpp
index 5f2f7e2bd345da1b08c1fee9ef054eeed51d2d1d..9fe3c77c056857fcd8eef469e288297209264c2a 100644
--- a/src/colvar/NOE.cpp
+++ b/src/colvar/NOE.cpp
@@ -199,8 +199,9 @@ void NOE::calculate(){
   Tensor virial;
   double score=0.;
   std::vector<Vector> deriv(getNumberOfAtoms());
-  vector<double> noe(nga.size());
-  vector<double> dnoe(nga.size());
+  unsigned sga = nga.size();
+  vector<double> noe(sga);
+  vector<double> dnoe(sga);
  
   // internal parallelisation
   unsigned stride=comm.Get_size();
@@ -208,16 +209,13 @@ void NOE::calculate(){
   if(serial){
     stride=1;
     rank=0;
-  }else{
-    stride=comm.Get_size();
-    rank=comm.Get_rank();
   }
  
-  for(unsigned i=0;i<nga.size();i++) { noe[i]=0.; dnoe[i]=0.;}
+  for(unsigned i=0;i<sga;i++) { noe[i]=0.; dnoe[i]=0.;}
 
   unsigned index=0; for(unsigned k=0;k<rank;k++) index += nga[k];
 
-  for(unsigned i=rank;i<nga.size();i+=stride) { //cycle over the number of noe 
+  for(unsigned i=rank;i<sga;i+=stride) { //cycle over the number of noe 
     for(unsigned j=0;j<nga[i];j++) {
       Vector distance;
       double aver=1./((double)nga[i]);
@@ -262,7 +260,7 @@ void NOE::calculate(){
       string csfile = string("noe")+"-"+getLabel()+"-"+tmp1+string(".dat");
       FILE *outfile = fopen(csfile.c_str(), "w");
       fprintf(outfile, "#index calc exp\n");
-      for(unsigned i=0;i<nga.size();i++) { 
+      for(unsigned i=0;i<sga;i++) { 
         fprintf(outfile," %4u %10.6f %10.6f\n", i, pow(noe[i],(-1./6.)), noedist[i]);
       }
       fclose(outfile);
@@ -273,17 +271,17 @@ void NOE::calculate(){
   double fact=1.0;
   if(ensemble) {
     fact = 1./((double) ens_dim);
-    // share the calculated noe
-    if(!serial) comm.Sum(&noe[0],noe.size());
+    // share the calculated noe unless they have been already shared by printout
+    if(!serial&&!printout) comm.Sum(&noe[0],noe.size());
     // I am the master of my replica
     if(comm.Get_rank()==0) {
       // among replicas
-      multi_sim_comm.Sum(&noe[0], nga.size() );
-      for(unsigned i=0;i<nga.size();i++) noe[i] *= fact; 
-    } else for(unsigned i=0;i<nga.size();i++) noe[i] = 0.;
+      multi_sim_comm.Sum(&noe[0], sga );
+      for(unsigned i=0;i<sga;i++) noe[i] *= fact; 
+    } else for(unsigned i=0;i<sga;i++) noe[i] = 0.;
     // inside each replica
-    comm.Sum(&noe[0], nga.size() );
-    for(unsigned i=rank;i<nga.size();i+=stride) {
+    comm.Sum(&noe[0], sga );
+    for(unsigned i=rank;i<sga;i+=stride) {
       double diff = pow(noe[i],(-1./6.)) - noedist[i];
       bool doscore = (isupper&&diff>0.) || (!isupper); 
       if(doscore) {
@@ -295,7 +293,7 @@ void NOE::calculate(){
 
   index=0; for(unsigned k=0;k<rank;k++) index += nga[k];
 
-  for(unsigned i=rank;i<nga.size();i+=stride) { //cycle over the number of groups
+  for(unsigned i=rank;i<sga;i+=stride) { //cycle over the number of groups
     for(unsigned j=0;j<nga[i];j++) {
       unsigned i0=nl->getClosePair(index).first;
       unsigned i1=nl->getClosePair(index).second;
@@ -310,7 +308,7 @@ void NOE::calculate(){
 
   if(!serial){
     comm.Sum(score);
-    if(!deriv.empty()) comm.Sum(&deriv[0][0],3*deriv.size());
+    comm.Sum(&deriv[0][0],3*deriv.size());
     comm.Sum(virial);
   }
 
diff --git a/src/colvar/RDC.cpp b/src/colvar/RDC.cpp
index 33f4e9a3f1fa392bd214e0ee1aa558d117293a06..0e96583367fd8f3726b6430d9a7dd2312484a7d0 100644
--- a/src/colvar/RDC.cpp
+++ b/src/colvar/RDC.cpp
@@ -363,7 +363,6 @@ void RDC::calculate()
     /* using on-the-fly bonds distances */
     if(!fixdist) {
       /* RDC Calculations and forces */
-      //for(unsigned r=0;r<N;r+=2)
       for(unsigned r=rank;r<N;r+=stride)
       {
         unsigned index=r/2;
@@ -402,7 +401,6 @@ void RDC::calculate()
     /* using time0 bonds distances */
     } else {
       /* RDC Calculations and forces */
-      //for(unsigned r=0;r<N;r+=2)
       for(unsigned r=rank;r<N;r+=stride)
       {
         unsigned index=r/2;
@@ -469,8 +467,8 @@ void RDC::calculate()
   double fact=1.0;
   if(ensemble) {
     fact = 1./((double) ens_dim);
-    // share the calculated rdc
-    if(!serial) comm.Sum(&rdc[0],rdc.size());
+    // share the calculated rdc unless they have been already shared by printout
+    if(!serial&&!printout) comm.Sum(&rdc[0],rdc.size());
     // I am the master of my replica
     if(comm.Get_rank()==0) {
       // among replicas
@@ -480,8 +478,6 @@ void RDC::calculate()
     // inside each replica
     comm.Sum(&rdc[0], coupl.size() );
     score = 0.;
-    //unsigned r=0;
-    //for(unsigned index=0;index<coupl.size();index++) {
     for(unsigned r=rank;r<N;r+=stride) {
       unsigned index=r/2;
       if(!correlation) {
@@ -495,7 +491,6 @@ void RDC::calculate()
         scy  += coupl[index];
         scxy += rdc[index]*coupl[index];
       }
-      //r+=2;
     } 
   }
  
@@ -525,8 +520,6 @@ void RDC::calculate()
     double idevx = 1./sqrt(ns*scx2-scx*scx);
     double idevy = 1./sqrt(ns*scy2-scy*scy);
     score = num * idevx * idevy;
-    //unsigned r=0;
-    //for(unsigned index=0;index<coupl.size();index++) {
     for(unsigned r=rank;r<N;r+=stride) {
       unsigned index=r/2;
       double tmpder1 = (ns*coupl[index]-scy)*idevx*idevy;
@@ -536,7 +529,6 @@ void RDC::calculate()
       deriv[r+1] = tmpder3*dRDC[r+1];
       virial=virial+(-1.*Tensor(getPosition(r),deriv[r]));
       virial=virial+(-1.*Tensor(getPosition(r+1),deriv[r+1]));
-      //r+=2;
     }
   }