From cfe0b9eaf0e1fa0d8fb66e9ea831705c6629a506 Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Wed, 27 Sep 2017 17:14:37 +0200
Subject: [PATCH] parallel regtest + remove debug stuff

---
 regtest/isdb/rt-emmi-mpi/1ubq_GMM_PLUMED.dat |  393 ++++
 regtest/isdb/rt-emmi-mpi/COLVAR.reference    |    2 +
 regtest/isdb/rt-emmi-mpi/Makefile            |    1 +
 regtest/isdb/rt-emmi-mpi/config              |    3 +
 regtest/isdb/rt-emmi-mpi/deriva.reference    | 1816 ++++++++++++++++++
 regtest/isdb/rt-emmi-mpi/index.ndx           |  389 ++++
 regtest/isdb/rt-emmi-mpi/plumed.dat          |   13 +
 regtest/isdb/rt-emmi-mpi/structure.pdb       | 1233 ++++++++++++
 src/isdb/EMMI.cpp                            |   39 +-
 9 files changed, 3864 insertions(+), 25 deletions(-)
 create mode 100644 regtest/isdb/rt-emmi-mpi/1ubq_GMM_PLUMED.dat
 create mode 100644 regtest/isdb/rt-emmi-mpi/COLVAR.reference
 create mode 100644 regtest/isdb/rt-emmi-mpi/Makefile
 create mode 100644 regtest/isdb/rt-emmi-mpi/config
 create mode 100644 regtest/isdb/rt-emmi-mpi/deriva.reference
 create mode 100644 regtest/isdb/rt-emmi-mpi/index.ndx
 create mode 100644 regtest/isdb/rt-emmi-mpi/plumed.dat
 create mode 100644 regtest/isdb/rt-emmi-mpi/structure.pdb

diff --git a/regtest/isdb/rt-emmi-mpi/1ubq_GMM_PLUMED.dat b/regtest/isdb/rt-emmi-mpi/1ubq_GMM_PLUMED.dat
new file mode 100644
index 000000000..c0f4e97b4
--- /dev/null
+++ b/regtest/isdb/rt-emmi-mpi/1ubq_GMM_PLUMED.dat
@@ -0,0 +1,393 @@
+#! FIELDS Id Weight Mean_0 Mean_1 Mean_2 Cov_00 Cov_01 Cov_02 Cov_11 Cov_12 Cov_22 Beta
+     0  2.1745133e-03   2.52705  3.89584  1.45411  3.348343e-02 -2.031358e-02 -3.667338e-03 2.557725e-02 3.648385e-03 7.903291e-03  1
+     1  4.8815066e-03   3.76485  1.84827  1.81811  4.675340e-03 -5.305523e-04 -4.294204e-04 6.557633e-03 1.965333e-03 1.289980e-02  1
+     2  1.0120180e-03   3.84544  3.49350  2.98247  5.777433e-03 -2.142555e-04 -1.249914e-03 4.373080e-03 5.319987e-05 5.781529e-03  1
+     3  6.0921629e-03   2.23389  1.81591  1.40426  1.486820e-02 -2.940776e-03 -6.192346e-03 1.084976e-02 3.072384e-03 3.332300e-02  1
+     4  1.1975406e-02   2.63588  2.00726  0.74912  3.002926e-02 5.544774e-03 1.623698e-03 1.063961e-02 -3.434113e-03 1.669143e-02  1
+     5  5.7228354e-03   2.30346  3.36449  1.19966  9.865296e-03 1.154588e-03 4.172370e-03 2.261296e-02 -9.861718e-04 1.586187e-02  1
+     6  4.4803185e-03   3.99125  4.00438  3.58136  1.162899e-02 -3.527922e-03 1.791647e-03 6.219171e-03 -8.763974e-04 6.058616e-03  1
+     7  2.0096674e-03   2.52320  3.44803  1.81082  3.616345e-02 -1.290168e-02 4.682833e-03 1.692658e-02 -1.841096e-03 1.013632e-02  1
+     8  1.6144218e-03   2.06471  1.85569  1.67863  5.592130e-03 4.787848e-04 -1.011570e-03 4.646684e-03 -3.655772e-04 5.009103e-03  1
+     9  7.1409850e-04   3.85104  3.20301  1.28811  4.315417e-03 3.410069e-04 -3.739003e-05 5.549167e-03 -3.270799e-04 4.231462e-03  1
+    10  1.9287508e-03   3.24496  3.38857  1.81175  1.488702e-02 1.349901e-04 -2.294025e-03 1.230333e-02 -3.975515e-03 1.172921e-02  1
+    11  1.9170353e-03   2.45692  2.43348  0.55643  1.256291e-02 3.431604e-03 -6.488001e-03 9.467921e-03 -5.246592e-03 2.451231e-02  1
+    12  3.2342357e-03   2.89329  2.02926  0.54420  1.068067e-02 -1.551892e-03 -4.971204e-03 1.129059e-02 4.483477e-03 3.116123e-02  1
+    13  2.9111230e-03   2.92278  3.40714  1.83274  5.871744e-02 6.109632e-04 -6.792141e-04 1.043302e-02 -6.151849e-04 1.001261e-02  1
+    14  1.0039773e-02   4.14256  3.19275  1.94037  1.577933e-02 1.659502e-03 9.560941e-03 1.546541e-02 -2.098642e-03 2.093313e-02  1
+    15  1.0324350e-02   3.24511  3.58760  1.00673  2.636530e-02 -1.492336e-02 5.734206e-03 2.511440e-02 -9.608473e-04 1.351402e-02  1
+    16  1.1029319e-02   3.97793  2.83811  1.95761  1.407255e-02 2.268108e-03 -4.325464e-03 2.524507e-02 6.330525e-03 1.422057e-02  1
+    17  6.3588028e-03   2.57087  3.29901  1.58148  9.215227e-03 3.047773e-03 3.540293e-03 1.254732e-02 5.169549e-03 2.373252e-02  1
+    18  5.8351750e-04   2.70471  2.90283  2.06496  7.286637e-03 -1.457344e-03 4.462386e-04 1.086980e-02 -3.517571e-03 7.201019e-03  1
+    19  8.7715930e-04   4.08215  2.99705  1.44764  3.553413e-02 -1.002927e-02 1.632699e-02 1.488484e-02 -8.152021e-03 1.905653e-02  1
+    20  7.1289122e-03   2.99505  4.16761  1.94439  1.342967e-02 7.908489e-03 -9.382680e-03 2.803468e-02 -1.841746e-02 3.421192e-02  1
+    21  1.0146129e-03   3.44847  2.92436  2.67979  8.845422e-03 4.558801e-03 2.373513e-03 1.324165e-02 2.225627e-03 1.459491e-02  1
+    22  7.3093060e-04   3.87283  3.43948  1.75399  2.270141e-02 -1.010211e-02 8.337602e-04 1.917820e-02 -5.565423e-03 1.524656e-02  1
+    23  6.2782114e-03   1.85933  2.88967  2.04326  1.068107e-02 4.065677e-03 3.784829e-03 1.155815e-02 4.220484e-03 2.545489e-02  1
+    24  6.7814360e-04   3.02057  1.58411  1.84797  4.526588e-03 -5.573483e-05 9.578472e-05 6.181266e-03 1.106473e-03 4.983455e-03  1
+    25  2.6205810e-03   3.63870  3.35318  2.72865  2.180046e-02 1.326580e-02 -1.618890e-05 3.269048e-02 -2.417256e-03 9.802597e-03  1
+    26  2.0863140e-03   2.57534  2.55795  1.87056  1.426960e-02 1.007757e-03 -7.552252e-04 9.083855e-03 -3.263657e-03 1.506358e-02  1
+    27  6.9774410e-04   3.17368  4.02002  1.58423  4.064676e-03 -1.242264e-06 -1.116809e-05 4.821270e-03 -2.350285e-04 4.139404e-03  1
+    28  1.3948962e-03   4.13862  3.02133  1.13034  9.803881e-03 -4.266231e-04 -5.233995e-03 1.779152e-02 7.677942e-03 2.998248e-02  1
+    29  1.6045770e-04   2.83958  2.06680  0.82748  4.487061e-03 5.611629e-05 5.096086e-04 4.119048e-03 4.668262e-05 4.964103e-03  1
+    30  8.3037709e-03   2.09488  2.62878  0.69554  9.370541e-03 3.880245e-03 -4.025618e-03 2.003103e-02 -1.061269e-02 3.214006e-02  1
+    31  5.4856183e-03   2.62756  1.96162  1.41708  1.350694e-02 -5.228288e-03 2.687603e-03 1.672090e-02 -9.193876e-03 1.774746e-02  1
+    32  2.0907530e-03   3.28143  4.14875  1.18743  3.703616e-02 -1.168155e-02 -1.582828e-02 1.334104e-02 7.592583e-03 1.883600e-02  1
+    33  6.0853447e-03   2.59262  2.99740  1.43290  1.686959e-02 -6.492041e-03 1.064757e-03 2.643070e-02 3.327747e-03 9.762260e-03  1
+    34  7.8200502e-03   3.51822  3.60103  2.20751  1.851438e-02 5.026918e-03 -8.159018e-03 1.254942e-02 -1.168001e-03 2.061736e-02  1
+    35  1.1434599e-03   4.08005  3.63698  1.38102  4.337854e-03 3.042300e-05 1.385432e-04 5.906878e-03 9.216804e-04 4.894365e-03  1
+    36  1.0329206e-03   3.03233  1.67595  1.90482  1.316978e-02 9.358539e-05 3.624364e-03 1.257339e-02 3.600300e-03 9.341642e-03  1
+    37  1.4522140e-03   3.12028  3.04576  0.60863  1.065275e-02 -1.202474e-04 -8.482183e-05 5.660487e-02 1.410320e-02 1.329784e-02  1
+    38  7.7196710e-04   2.70875  1.65369  1.37307  1.591242e-02 -2.637573e-03 -1.501634e-03 9.334412e-03 8.281243e-04 6.647188e-03  1
+    39  2.0330223e-03   3.63553  3.34776  2.72906  2.154868e-02 1.317345e-02 -1.012412e-04 3.303022e-02 -2.545816e-03 9.806257e-03  1
+    40  4.2900572e-03   2.67555  3.28164  0.19941  1.407808e-02 1.640972e-03 3.548487e-04 6.323847e-03 -8.978769e-04 6.116182e-03  1
+    41  4.7252340e-04   2.31928  2.95997  1.89389  2.203385e-02 9.936196e-03 9.439724e-04 1.437946e-02 -1.291586e-03 9.864174e-03  1
+    42  5.4795851e-03   2.75236  1.75710  0.88868  1.520376e-02 -9.431241e-03 -6.500953e-03 1.723057e-02 6.117561e-03 1.571670e-02  1
+    43  9.2738830e-04   2.59293  2.99665  1.43280  1.687017e-02 -6.474708e-03 1.057668e-03 2.634129e-02 3.317713e-03 9.747135e-03  1
+    44  1.0124416e-02   2.38785  2.16770  1.91568  1.780902e-02 -3.502595e-03 6.482706e-03 7.096626e-03 -1.563835e-03 2.321913e-02  1
+    45  1.5025773e-03   4.13860  3.02140  1.13043  9.802143e-03 -4.222604e-04 -5.230085e-03 1.779017e-02 7.669322e-03 2.997760e-02  1
+    46  8.9183501e-03   2.05843  2.77110  1.50979  1.313333e-02 3.645952e-03 5.415847e-03 1.366236e-02 -2.079220e-03 1.521743e-02  1
+    47  2.2230158e-03   2.13140  2.84634  0.58232  1.008406e-02 3.187252e-03 -6.555632e-04 3.741110e-02 8.192695e-05 2.272479e-02  1
+    48  3.3243693e-03   3.60457  2.99926  1.75079  1.398472e-02 1.777411e-03 -6.738486e-04 5.789629e-03 6.192424e-04 6.631945e-03  1
+    49  8.4877600e-04   3.77432  2.80454  2.16741  1.061684e-02 1.205709e-04 3.366460e-04 4.658939e-03 3.925719e-05 5.689640e-03  1
+    50  1.1222637e-03   3.06039  3.08503  2.39948  3.969968e-02 -6.491234e-03 -2.571939e-02 9.655780e-03 5.618648e-03 3.145457e-02  1
+    51  4.6594830e-04   3.06668  3.76066  0.97400  1.054819e-02 -9.055183e-03 -6.100978e-03 8.262442e-02 4.676977e-02 4.228986e-02  1
+    52  8.7881585e-03   3.00786  3.52608  2.29957  2.492879e-02 -2.163634e-03 -2.559728e-03 9.627861e-03 3.966482e-03 1.965530e-02  1
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+    54  3.6398976e-03   3.02180  1.86640  1.14569  2.111078e-02 1.249832e-02 2.043812e-02 2.708817e-02 2.358745e-02 4.921282e-02  1
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+    58  1.9196625e-03   3.95998  3.31450  2.34355  2.631107e-02 1.121142e-02 1.007658e-03 1.914301e-02 -1.694223e-03 7.682408e-03  1
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+    60  3.9888665e-03   3.71911  3.76971  1.08223  5.313771e-03 1.297778e-03 2.274490e-03 7.546240e-03 3.027953e-03 1.109929e-02  1
+    61  1.3078650e-03   2.36138  1.91795  1.24694  1.517407e-02 5.422421e-03 -6.209785e-04 2.458242e-02 6.471722e-03 1.168694e-02  1
+    62  2.2121141e-03   3.25284  2.97711  0.91396  1.450171e-02 2.505270e-03 5.318495e-04 8.792102e-03 -1.483677e-03 1.611974e-02  1
+    63  2.9818009e-03   3.51790  4.04625  0.98986  7.366748e-03 2.410956e-04 -7.517780e-04 7.259000e-03 2.982243e-03 1.365593e-02  1
+    64  1.0054251e-02   2.66754  3.09665  0.74468  1.077684e-02 4.120934e-03 2.674402e-03 3.232094e-02 2.707857e-02 4.192463e-02  1
+    65  5.1266160e-04   2.32025  3.20363  1.37505  1.213175e-02 3.817852e-04 -1.482391e-03 5.091246e-03 -6.123019e-04 6.591377e-03  1
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+    71  6.1709831e-03   2.68351  2.86144  0.87950  1.732446e-02 3.831545e-04 7.871411e-03 1.250624e-02 -3.977024e-03 1.960946e-02  1
+    72  3.4829315e-03   2.62716  2.52983  1.95284  1.632511e-02 -2.725554e-03 5.813535e-03 1.090486e-02 -6.063509e-03 2.640668e-02  1
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+    74  3.5192662e-03   3.12970  2.00995  0.97105  1.188048e-02 2.482656e-03 -7.783466e-03 1.244032e-02 -5.275989e-03 2.122943e-02  1
+    75  1.3783710e-04   2.71791  3.33641  1.06716  1.452844e-02 4.331039e-03 5.639914e-03 1.046567e-02 2.609205e-03 1.828345e-02  1
+    76  1.8634550e-03   2.67483  3.06887  0.31325  8.696482e-03 1.391179e-03 -5.515634e-04 3.180310e-02 -8.229948e-03 1.290611e-02  1
+    77  9.0950581e-03   2.15517  3.06378  0.63400  8.414067e-03 -9.923614e-04 1.310772e-03 1.467054e-02 -2.641112e-03 5.218869e-02  1
+    78  8.2353272e-03   3.53993  2.19540  1.34722  9.447337e-03 1.468962e-03 1.244385e-03 1.337293e-02 3.067683e-03 4.047372e-02  1
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+    81  8.9532890e-04   3.48392  2.69845  1.31640  4.341108e-03 4.122158e-04 -2.340145e-04 5.141866e-03 -6.712225e-04 4.725066e-03  1
+    82  6.4376637e-03   2.97760  2.47761  0.71838  1.556080e-02 2.323153e-03 1.980343e-03 1.266990e-02 5.150453e-03 1.974875e-02  1
+    83  2.2671519e-03   2.72719  1.49951  2.06215  1.212096e-02 -7.257386e-03 2.348097e-03 1.868114e-02 -3.179574e-04 1.007969e-02  1
+    84  1.7575589e-03   3.46454  2.62723  1.82810  1.804631e-02 1.082621e-03 -1.750218e-02 7.538011e-03 -2.865492e-03 4.499805e-02  1
+    85  2.2913714e-03   2.13089  2.85392  0.61297  9.808591e-03 3.895348e-03 -5.521659e-04 4.098103e-02 -3.415851e-04 3.291591e-02  1
+    86  8.3266274e-03   2.69911  2.62692  0.34333  1.040343e-02 -2.109599e-03 1.666949e-03 2.527122e-02 4.908715e-03 1.011300e-02  1
+    87  4.5867781e-03   2.87328  1.99244  2.38561  9.378356e-03 -1.714526e-03 -1.574539e-03 1.799356e-02 -1.223126e-02 2.422230e-02  1
+    88  3.3861287e-03   2.85484  1.89866  2.54186  8.183908e-03 -4.337123e-03 5.820902e-04 1.012719e-02 -1.508790e-03 5.768702e-03  1
+    89  2.1404833e-03   3.24498  3.38857  1.81175  1.488271e-02 1.360922e-04 -2.293851e-03 1.230390e-02 -3.976328e-03 1.172938e-02  1
+    90  6.0881878e-03   1.94854  2.27218  1.25197  2.176853e-02 6.512879e-03 -3.498391e-03 1.642764e-02 -5.314811e-03 1.038010e-02  1
+    91  1.4935227e-03   2.54555  2.47651  2.32229  5.211577e-03 1.104161e-03 -9.759925e-04 6.957591e-03 -1.298636e-03 5.711297e-03  1
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+   295  1.7613978e-03   3.32901  2.51165  1.32093  3.181374e-02 -3.485641e-03 2.672286e-03 2.100173e-02 2.739945e-03 9.832550e-03  1
+   296  3.8738413e-03   4.09999  3.42985  2.32970  1.194235e-02 -2.323226e-03 2.466593e-03 8.008923e-03 -1.914592e-03 6.524437e-03  1
+   297  1.3894716e-03   3.34301  2.60354  2.10254  6.021635e-03 -1.733973e-04 -1.722460e-04 5.697368e-03 -1.218959e-03 1.096820e-02  1
+   298  1.7243303e-03   2.36137  1.91788  1.24689  1.516053e-02 5.414938e-03 -6.169734e-04 2.458720e-02 6.478274e-03 1.168601e-02  1
+   299  4.9817500e-05   3.72480  3.33333  2.68239  4.518418e-03 -5.295578e-04 -1.518540e-04 5.235617e-03 3.096749e-04 4.223577e-03  1
+   300  1.0464699e-03   3.00073  3.15437  2.13181  4.357288e-03 -2.653973e-04 1.633090e-04 6.481315e-03 -4.870621e-04 4.466700e-03  1
+   301  2.0679637e-03   2.67418  2.71560  2.48587  2.773201e-02 4.210668e-03 1.232988e-02 1.073199e-02 4.904721e-03 1.849210e-02  1
+   302  2.7894331e-03   3.61941  3.14418  2.27975  4.720224e-02 1.359742e-02 9.993311e-03 1.727877e-02 5.058071e-03 1.203158e-02  1
+   303  1.2348186e-03   3.57006  3.24507  2.33992  5.192518e-03 -9.965591e-04 -4.379879e-04 5.859524e-03 8.812209e-04 4.861087e-03  1
+   304  1.0437935e-03   2.79928  3.39041  1.83791  2.920555e-02 5.041943e-03 5.610240e-03 1.185776e-02 8.517204e-04 1.120192e-02  1
+   305  6.9409530e-04   2.59736  1.66261  1.39005  4.694105e-03 1.953057e-04 -1.665778e-04 4.110916e-03 -4.479142e-05 4.080070e-03  1
+   306  2.8630660e-04   2.57052  1.93814  1.51864  4.950243e-03 -6.784310e-05 -8.047438e-04 4.240858e-03 -2.299244e-05 5.097628e-03  1
+   307  5.8225990e-04   4.26817  3.40099  1.66035  5.721236e-03 -5.164899e-05 1.061809e-03 4.262802e-03 -9.645520e-05 5.407450e-03  1
+   308  8.6232990e-04   2.73135  3.96939  1.09570  4.326983e-03 -2.196567e-04 -3.084755e-04 4.250255e-03 2.679359e-04 4.412313e-03  1
+   309  3.6942121e-03   3.32871  2.51210  1.32107  3.182466e-02 -3.395773e-03 2.721018e-03 2.095919e-02 2.746002e-03 9.851237e-03  1
+   310  2.5996890e-04   2.80814  2.33683  2.17204  1.458879e-02 -7.767893e-03 1.335466e-03 2.501851e-02 -1.095350e-03 8.657761e-03  1
+   311  4.0251330e-04   1.79093  2.80713  2.10887  4.409153e-03 4.880301e-04 -2.075943e-04 4.848035e-03 -3.374670e-04 4.324660e-03  1
+   312  5.8177480e-04   2.95554  2.07408  2.03487  4.954269e-03 2.932874e-04 8.011457e-04 4.495463e-03 6.153243e-04 5.771159e-03  1
+   313  9.7503720e-04   3.32824  2.51285  1.32131  3.184476e-02 -3.245967e-03 2.802740e-03 2.088934e-02 2.756459e-03 9.883153e-03  1
+   314  1.8400942e-03   3.75825  2.94024  1.09927  7.457662e-03 1.340959e-03 -3.690743e-03 7.379592e-03 -1.434796e-03 1.060463e-02  1
+   315  9.1703631e-03   2.24242  2.46489  1.21467  2.208346e-02 5.598790e-03 1.290676e-02 1.157450e-02 2.408832e-03 3.071850e-02  1
+   316  6.7857110e-04   3.31448  3.02739  2.22452  2.076275e-02 -1.802316e-03 -3.189064e-03 1.129027e-02 -9.138631e-04 8.334845e-03  1
+   317  2.1627321e-03   3.45733  2.62620  1.84228  1.734870e-02 9.875657e-04 -1.664778e-02 7.451110e-03 -2.802181e-03 4.351947e-02  1
+   318  2.4977310e-04   2.66084  1.70647  2.01084  9.453768e-03 6.720239e-04 -1.261528e-03 1.724461e-02 -3.974107e-03 1.146759e-02  1
+   319  1.2468531e-03   2.72524  3.24000  2.65051  1.560275e-02 -1.632328e-03 -1.960921e-03 1.348037e-02 4.897069e-04 6.270702e-03  1
+   320  6.6044460e-04   2.94618  1.94930  1.24113  5.194521e-03 -3.400568e-04 -2.922325e-04 4.206567e-03 9.693229e-05 4.264807e-03  1
+   321  2.1850177e-03   4.14726  3.61584  3.19003  9.446117e-03 -4.262099e-03 -2.685216e-03 3.700744e-02 1.646581e-02 1.875856e-02  1
+   322  1.3691617e-03   2.64849  3.28747  1.12826  5.465806e-03 8.217938e-04 -7.718766e-04 4.834053e-03 -5.813863e-04 5.123353e-03  1
+   323  1.5758188e-03   3.58242  2.39427  1.24874  6.827068e-03 1.108674e-03 -1.317026e-03 5.545916e-03 -8.167378e-04 5.253070e-03  1
+   324  2.0867085e-03   3.11456  2.93221  0.57087  1.087287e-02 -2.098549e-03 -2.562449e-04 3.006652e-02 1.023752e-02 1.342943e-02  1
+   325  4.7067300e-04   3.24707  3.27874  0.61643  5.880365e-03 3.137824e-04 -4.524767e-04 4.410620e-03 -1.065788e-04 4.314586e-03  1
+   326  1.7203414e-03   2.72611  3.23919  2.65029  1.568630e-02 -1.723053e-03 -1.992177e-03 1.351760e-02 5.142818e-04 6.290735e-03  1
+   327  9.8719450e-04   2.11009  1.82508  1.33933  5.838989e-03 -3.808601e-05 1.664936e-05 4.162019e-03 -2.496413e-05 4.259242e-03  1
+   328  1.0067100e-03   3.99884  3.14293  1.73799  4.419491e-03 4.432182e-04 3.451216e-04 4.980312e-03 5.390095e-04 4.578053e-03  1
+   329  3.1089027e-03   3.32841  2.51259  1.32123  3.183733e-02 -3.299171e-03 2.773643e-03 2.091399e-02 2.752692e-03 9.871703e-03  1
+   330  3.1835606e-03   2.98897  3.02424  2.12580  1.660880e-02 4.529219e-03 7.183731e-03 1.411224e-02 3.766433e-03 1.400837e-02  1
+   331  6.4488240e-04   3.48639  3.44122  2.59335  1.403076e-02 -6.183672e-03 6.686857e-03 1.973029e-02 -1.110879e-02 2.209653e-02  1
+   332  2.0701507e-03   3.95999  3.31451  2.34355  2.630963e-02 1.121054e-02 1.007514e-03 1.914214e-02 -1.694382e-03 7.682337e-03  1
+   333  1.2126289e-03   4.17489  3.51712  3.12635  1.079840e-02 3.625163e-05 -1.474329e-03 1.540790e-02 7.400584e-03 1.339458e-02  1
+   334  1.0078955e-03   4.11196  3.84509  3.16466  4.241004e-03 -1.271503e-04 1.512071e-04 4.649492e-03 -6.865571e-04 5.811338e-03  1
+   335  2.0922508e-03   2.36873  1.66567  1.16077  6.191217e-03 -1.662022e-03 9.344919e-04 6.826633e-03 -9.415123e-04 5.455050e-03  1
+   336  4.3322239e-03   3.62780  3.34263  0.67431  9.026281e-03 -1.847456e-03 5.245294e-03 8.316988e-03 -3.014320e-03 1.990470e-02  1
+   337  2.0519249e-03   3.16007  2.77260  0.25185  8.640660e-03 -1.052079e-03 -1.629293e-04 1.243224e-02 -9.193237e-03 3.410587e-02  1
+   338  2.5600710e-03   2.22622  1.84906  1.60077  2.341277e-02 -2.008614e-02 4.335676e-03 3.916442e-02 -5.077343e-03 1.220252e-02  1
+   339  1.9213968e-03   3.03287  1.88002  1.16795  2.165116e-02 1.307265e-02 2.153770e-02 2.780553e-02 2.504116e-02 5.190970e-02  1
+   340  1.1447470e-04   3.14005  3.45098  0.45056  4.538779e-03 2.649118e-05 -2.321258e-04 4.033602e-03 -2.654997e-05 4.140908e-03  1
+   341  1.8636587e-03   3.61271  2.63039  0.96639  1.794635e-02 1.109831e-02 1.134978e-02 2.462539e-02 1.355829e-02 2.245534e-02  1
+   342  2.2888211e-03   2.55982  2.70162  2.42453  4.555307e-02 3.449200e-03 1.895115e-02 9.197286e-03 2.326230e-03 1.957753e-02  1
+   343  2.8272673e-03   2.96678  4.01615  1.78088  8.729015e-03 -5.619895e-04 2.765886e-03 1.473083e-02 7.342567e-03 2.144624e-02  1
+   344  2.8559620e-04   3.28948  1.79265  1.46588  1.099126e-02 4.258059e-03 -4.994790e-04 1.473108e-02 -3.210686e-04 6.388005e-03  1
+   345  3.0040124e-03   3.12028  3.04573  0.60862  1.065280e-02 -1.204811e-04 -8.481866e-05 5.660300e-02 1.410307e-02 1.329788e-02  1
+   346  7.0741840e-04   3.59676  3.08402  1.35163  4.186222e-02 1.968719e-03 -9.326442e-03 1.327981e-02 3.026495e-03 1.412954e-02  1
+   347  6.9146900e-05   2.78061  2.64802  0.42030  4.875318e-03 -1.879449e-04 5.758814e-04 4.225095e-03 -1.222820e-04 4.530188e-03  1
+   348  2.3602305e-03   2.49906  2.07241  1.26457  3.614556e-02 2.302902e-02 -6.289443e-03 3.215695e-02 -5.038982e-03 1.292545e-02  1
+   349  1.4428844e-03   2.41394  3.07229  1.85056  4.969966e-03 8.075328e-04 -3.822846e-04 6.498501e-03 -1.671290e-03 6.119908e-03  1
+   350  2.0871346e-03   3.03819  3.08891  2.41777  3.613916e-02 -6.169606e-03 -2.337541e-02 9.571772e-03 5.545320e-03 3.000348e-02  1
+   351  8.8815780e-04   3.08268  3.49881  0.81079  8.882494e-03 1.670001e-03 -2.042044e-03 1.073028e-02 4.338646e-03 1.836478e-02  1
+   352  1.4448400e-03   3.03227  1.67593  1.90479  1.316821e-02 8.866643e-05 3.621629e-03 1.257138e-02 3.597867e-03 9.339189e-03  1
+   353  8.2016690e-04   2.00155  2.85995  2.43402  4.431580e-03 -1.254826e-04 -3.344544e-04 4.486269e-03 -1.186703e-04 6.862425e-03  1
+   354  1.0302869e-03   1.84665  2.63395  0.10695  1.169487e-02 -1.472470e-03 4.908702e-04 6.455268e-03 3.815612e-04 5.946445e-03  1
+   355  1.2217015e-03   3.07890  3.87280  0.88947  4.533912e-03 2.457066e-04 -5.518848e-04 5.308185e-03 -1.119880e-03 6.042585e-03  1
+   356  1.1380756e-03   3.74968  2.77575  1.51466  4.742965e-03 7.863421e-04 -2.219717e-06 6.112090e-03 1.905791e-04 4.296309e-03  1
+   357  6.5672100e-04   3.56515  2.08668  1.73133  2.865941e-02 -1.534505e-02 7.498965e-03 2.266958e-02 -7.742674e-03 1.225569e-02  1
+   358  1.3657159e-03   2.67482  3.06866  0.31331  8.695201e-03 1.390206e-03 -5.511798e-04 3.182432e-02 -8.228146e-03 1.290439e-02  1
+   359  4.4534900e-05   2.50749  3.10684  2.24163  1.713711e-02 -1.848771e-03 5.392996e-03 1.006153e-02 -2.425344e-03 1.453890e-02  1
+   360  3.0242858e-03   2.89574  3.82019  1.57414  1.589397e-02 1.202280e-02 1.105025e-02 4.157822e-02 2.994018e-02 3.877857e-02  1
+   361  1.4451817e-03   2.87327  1.99229  2.38581  9.375682e-03 -1.715469e-03 -1.572336e-03 1.798077e-02 -1.222024e-02 2.420776e-02  1
+   362  1.1015844e-03   2.52085  2.90964  0.53294  8.383754e-03 8.252920e-04 1.628615e-04 4.702444e-03 1.855745e-04 5.024549e-03  1
+   363  1.8649451e-03   2.52802  3.89500  1.45393  3.352706e-02 -2.037434e-02 -3.687137e-03 2.565552e-02 3.674176e-03 7.917898e-03  1
+   364  8.9067750e-04   1.82913  2.44060  2.08195  1.367333e-02 -2.137482e-03 1.379846e-03 6.757678e-03 4.913907e-05 8.169614e-03  1
+   365  5.7908584e-03   2.70796  1.73901  1.41379  1.454606e-02 -5.728347e-03 -1.883879e-03 2.156202e-02 5.535138e-03 1.175433e-02  1
+   366  1.8102160e-03   2.17409  2.97777  0.99307  1.343889e-02 9.216040e-03 -1.645269e-04 2.278200e-02 -5.254885e-04 1.003195e-02  1
+   367  1.2607653e-03   2.01015  2.86951  2.32076  9.449477e-03 -4.673131e-03 4.724439e-04 1.217612e-02 -1.567918e-03 1.493338e-02  1
+   368  1.3110727e-03   3.45502  2.93483  2.68508  9.288870e-03 5.164983e-03 2.759678e-03 1.442537e-02 2.899847e-03 1.457995e-02  1
+   369  1.6079877e-03   2.69720  3.36942  1.00457  3.027700e-02 -3.163507e-03 2.630650e-02 1.239594e-02 -4.518169e-03 4.288350e-02  1
+   370  2.4397020e-04   4.07922  2.99832  1.44573  3.559837e-02 -1.002752e-02 1.627447e-02 1.489680e-02 -8.147837e-03 1.900181e-02  1
+   371  2.1219030e-04   2.09487  2.62874  0.69560  9.370925e-03 3.880855e-03 -4.026019e-03 2.003162e-02 -1.061652e-02 3.214286e-02  1
+   372  8.2221650e-04   3.31949  2.35462  1.64043  4.336555e-03 3.774483e-04 -5.672745e-05 5.440391e-03 -2.494204e-04 4.178980e-03  1
+   373  1.7462863e-03   2.62621  2.53049  1.95108  1.626458e-02 -2.656698e-03 5.708147e-03 1.086429e-02 -6.023547e-03 2.626204e-02  1
+   374  4.4059338e-03   3.82018  2.99737  2.37659  2.428372e-02 -1.394267e-02 6.914611e-03 2.688544e-02 -4.801228e-03 1.560676e-02  1
+   375  8.8381020e-04   3.22658  3.45152  2.27693  7.347200e-03 1.752813e-03 1.009794e-03 1.341069e-02 1.690926e-03 5.523731e-03  1
+   376  1.1587418e-03   2.06059  2.54976  2.22438  2.738942e-02 1.216387e-02 8.617143e-03 1.950308e-02 6.399373e-03 1.312958e-02  1
+   377  8.3455850e-04   2.52186  2.90989  0.53309  8.500664e-03 8.520756e-04 1.890424e-04 4.725483e-03 2.000727e-04 5.070795e-03  1
+   378  2.5966665e-03   4.14695  3.61851  3.19157  9.446879e-03 -4.356719e-03 -2.743072e-03 3.703751e-02 1.648354e-02 1.878680e-02  1
+   379  2.2586901e-03   3.45452  2.93401  2.68466  9.256330e-03 5.119932e-03 2.731248e-03 1.433248e-02 2.848738e-03 1.458082e-02  1
+   380  1.2920575e-03   3.28107  4.14892  1.18764  3.705902e-02 -1.170315e-02 -1.583923e-02 1.335622e-02 7.602839e-03 1.884004e-02  1
+   381  1.0376555e-03   3.31667  4.30963  1.63074  4.062859e-03 -6.175859e-05 -7.801536e-05 4.268966e-03 3.357714e-04 4.535640e-03  1
+   382  1.9870000e-07   2.12606  2.67179  0.79183  4.486429e-03 5.160742e-04 3.617446e-04 5.196999e-03 7.825560e-04 5.068486e-03  1
+   383  5.7799020e-04   3.24531  1.92969  1.88087  4.759031e-03 2.258307e-04 -1.066066e-03 4.773245e-03 -3.708265e-04 7.153561e-03  1
+   384  3.7598163e-03   3.61954  3.14424  2.27980  4.724114e-02 1.361604e-02 9.999050e-03 1.728760e-02 5.059151e-03 1.202999e-02  1
+   385  1.3624423e-03   2.96309  4.35216  1.35562  9.544139e-03 -3.392935e-03 -4.591274e-04 9.120485e-03 7.337475e-04 1.765313e-02  1
+   386  4.7012928e-03   2.45686  2.43344  0.55654  1.255599e-02 3.428225e-03 -6.478496e-03 9.465404e-03 -5.242071e-03 2.450155e-02  1
+   387  1.4353790e-04   3.15676  2.22723  1.67432  4.232746e-02 -2.022404e-03 -6.293971e-03 1.522514e-02 4.768457e-03 1.643502e-02  1
+   388  1.9330064e-03   2.80811  2.33678  2.17201  1.462275e-02 -7.812293e-03 1.323571e-03 2.506288e-02 -1.085355e-03 8.666426e-03  1
+   389  7.6864620e-04   2.92902  4.38964  1.24768  4.693481e-03 -4.663246e-04 6.538745e-04 4.778230e-03 -7.920756e-04 6.036681e-03  1
+   390  1.4202475e-03   3.28253  4.14823  1.18678  3.696742e-02 -1.161722e-02 -1.579541e-02 1.329590e-02 7.562004e-03 1.882389e-02  1
+   391  6.2310280e-04   3.31368  3.02992  2.22384  2.188881e-02 -1.695759e-03 -3.429358e-03 1.117611e-02 -8.673257e-04 8.627298e-03  1
diff --git a/regtest/isdb/rt-emmi-mpi/COLVAR.reference b/regtest/isdb/rt-emmi-mpi/COLVAR.reference
new file mode 100644
index 000000000..69cbab7ea
--- /dev/null
+++ b/regtest/isdb/rt-emmi-mpi/COLVAR.reference
@@ -0,0 +1,2 @@
+#! FIELDS time gmm.scoreb gmmnd.scoreb
+ 0.000000 -8074.612501 -8074.612501
diff --git a/regtest/isdb/rt-emmi-mpi/Makefile b/regtest/isdb/rt-emmi-mpi/Makefile
new file mode 100644
index 000000000..3703b27ce
--- /dev/null
+++ b/regtest/isdb/rt-emmi-mpi/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/isdb/rt-emmi-mpi/config b/regtest/isdb/rt-emmi-mpi/config
new file mode 100644
index 000000000..46df04ca6
--- /dev/null
+++ b/regtest/isdb/rt-emmi-mpi/config
@@ -0,0 +1,3 @@
+mpiprocs=2
+type=driver
+arg="--plumed plumed.dat --mf_pdb structure.pdb --box 100,100,100" 
diff --git a/regtest/isdb/rt-emmi-mpi/deriva.reference b/regtest/isdb/rt-emmi-mpi/deriva.reference
new file mode 100644
index 000000000..17662146d
--- /dev/null
+++ b/regtest/isdb/rt-emmi-mpi/deriva.reference
@@ -0,0 +1,1816 @@
+#! FIELDS time parameter gmm.scoreb gmmnd.scoreb
+ 0.000000 0   0.0000   0.0000
+ 0.000000 1   0.0000   0.0000
+ 0.000000 2   0.0000   0.0000
+ 0.000000 3   0.4265   0.4265
+ 0.000000 4  -0.3462  -0.3462
+ 0.000000 5  -0.6053  -0.6053
+ 0.000000 6   0.2449   0.2449
+ 0.000000 7  -1.0750  -1.0750
+ 0.000000 8  -0.7018  -0.7017
+ 0.000000 9   1.4531   1.4531
+ 0.000000 10  -2.8965  -2.8964
+ 0.000000 11  -0.0295  -0.0295
+ 0.000000 12  22.5451  22.5450
+ 0.000000 13 -36.7460 -36.7460
+ 0.000000 14   0.0691   0.0692
+ 0.000000 15  -2.2477  -2.2476
+ 0.000000 16 -15.5654 -15.5654
+ 0.000000 17  -1.9255  -1.9254
+ 0.000000 18  -0.9878  -0.9879
+ 0.000000 19   0.5848   0.5848
+ 0.000000 20  -1.8656  -1.8656
+ 0.000000 21  -1.3676  -1.3676
+ 0.000000 22   0.6044   0.6043
+ 0.000000 23  -2.5981  -2.5981
+ 0.000000 24   1.2648   1.2648
+ 0.000000 25   0.5538   0.5538
+ 0.000000 26  -1.4051  -1.4052
+ 0.000000 27  -3.9988  -3.9988
+ 0.000000 28  -3.4430  -3.4431
+ 0.000000 29  -7.2292  -7.2292
+ 0.000000 30  -0.3135  -0.3135
+ 0.000000 31  -3.1298  -3.1298
+ 0.000000 32  -4.2005  -4.2006
+ 0.000000 33  10.6984  10.6984
+ 0.000000 34 -10.2392 -10.2392
+ 0.000000 35   2.1217   2.1217
+ 0.000000 36  13.4565  13.4565
+ 0.000000 37   6.8576   6.8576
+ 0.000000 38  -1.3589  -1.3589
+ 0.000000 39   9.1959   9.1959
+ 0.000000 40   9.2644   9.2643
+ 0.000000 41  -3.8475  -3.8476
+ 0.000000 42  -7.7308  -7.7308
+ 0.000000 43  17.4201  17.4202
+ 0.000000 44  -1.5666  -1.5666
+ 0.000000 45  -5.3046  -5.3046
+ 0.000000 46 -11.6829 -11.6829
+ 0.000000 47  -6.3624  -6.3624
+ 0.000000 48  14.8472  14.8472
+ 0.000000 49  -3.5413  -3.5412
+ 0.000000 50  -3.2741  -3.2741
+ 0.000000 51 -16.5673 -16.5673
+ 0.000000 52 -31.3964 -31.3963
+ 0.000000 53   6.9504   6.9504
+ 0.000000 54 -12.1523 -12.1523
+ 0.000000 55  -9.5808  -9.5807
+ 0.000000 56  12.0883  12.0884
+ 0.000000 57  -7.1451  -7.1451
+ 0.000000 58 -10.9769 -10.9768
+ 0.000000 59  -1.0498  -1.0497
+ 0.000000 60 -10.2753 -10.2753
+ 0.000000 61  -5.3340  -5.3340
+ 0.000000 62   4.4070   4.4070
+ 0.000000 63   0.8514   0.8513
+ 0.000000 64   4.5941   4.5940
+ 0.000000 65   3.5116   3.5116
+ 0.000000 66   4.0659   4.0658
+ 0.000000 67   1.4537   1.4537
+ 0.000000 68   5.1276   5.1276
+ 0.000000 69 -11.3025 -11.3024
+ 0.000000 70   8.7283   8.7284
+ 0.000000 71   9.6509   9.6509
+ 0.000000 72  -3.5723  -3.5723
+ 0.000000 73  16.8145  16.8146
+ 0.000000 74   6.7138   6.7139
+ 0.000000 75   2.0257   2.0257
+ 0.000000 76  -3.7237  -3.7238
+ 0.000000 77  -8.4542  -8.4543
+ 0.000000 78  -5.8176  -5.8176
+ 0.000000 79  -4.8688  -4.8688
+ 0.000000 80 -11.4744 -11.4744
+ 0.000000 81   5.1391   5.1390
+ 0.000000 82  13.4461  13.4460
+ 0.000000 83  -3.9943  -3.9942
+ 0.000000 84  40.6182  40.6182
+ 0.000000 85  34.1332  34.1330
+ 0.000000 86   3.0008   3.0008
+ 0.000000 87 -10.1792 -10.1793
+ 0.000000 88  47.6467  47.6466
+ 0.000000 89  28.4092  28.4091
+ 0.000000 90 -43.8551 -43.8551
+ 0.000000 91  29.4349  29.4349
+ 0.000000 92 -27.3742 -27.3743
+ 0.000000 93  -7.7880  -7.7880
+ 0.000000 94  14.4230  14.4230
+ 0.000000 95 -20.8107 -20.8107
+ 0.000000 96   3.1915   3.1915
+ 0.000000 97   9.5419   9.5418
+ 0.000000 98 -10.8971 -10.8971
+ 0.000000 99  12.0875  12.0875
+ 0.000000 100  10.8108  10.8107
+ 0.000000 101  -9.9474  -9.9474
+ 0.000000 102 -18.3409 -18.3409
+ 0.000000 103 -26.7220 -26.7220
+ 0.000000 104  -4.5474  -4.5475
+ 0.000000 105  -8.7978  -8.7978
+ 0.000000 106 -20.6923 -20.6923
+ 0.000000 107   8.6441   8.6440
+ 0.000000 108  -1.5659  -1.5659
+ 0.000000 109 -37.6771 -37.6772
+ 0.000000 110 -28.4683 -28.4684
+ 0.000000 111  31.5280  31.5281
+ 0.000000 112 -44.9876 -44.9876
+ 0.000000 113 -16.2540 -16.2538
+ 0.000000 114  19.7047  19.7048
+ 0.000000 115 -17.4834 -17.4834
+ 0.000000 116 -10.7271 -10.7272
+ 0.000000 117   9.5500   9.5501
+ 0.000000 118 -10.4415 -10.4415
+ 0.000000 119  -6.7648  -6.7648
+ 0.000000 120   7.5547   7.5547
+ 0.000000 121   0.1091   0.1091
+ 0.000000 122   1.9557   1.9559
+ 0.000000 123  23.0752  23.0753
+ 0.000000 124  23.4173  23.4173
+ 0.000000 125 -17.3465 -17.3465
+ 0.000000 126  16.2399  16.2399
+ 0.000000 127  36.8919  36.8919
+ 0.000000 128 -23.6652 -23.6652
+ 0.000000 129 -16.2364 -16.2365
+ 0.000000 130   8.7124   8.7124
+ 0.000000 131  11.0271  11.0271
+ 0.000000 132 -32.5206 -32.5207
+ 0.000000 133  13.8628  13.8629
+ 0.000000 134 -11.2509 -11.2509
+ 0.000000 135 -36.5114 -36.5114
+ 0.000000 136   5.6589   5.6588
+ 0.000000 137 -10.1820 -10.1819
+ 0.000000 138 -12.9433 -12.9434
+ 0.000000 139   4.7530   4.7530
+ 0.000000 140  -4.4366  -4.4367
+ 0.000000 141  -2.9657  -2.9656
+ 0.000000 142  -0.9876  -0.9875
+ 0.000000 143  -3.4009  -3.4010
+ 0.000000 144   0.8625   0.8625
+ 0.000000 145   3.9416   3.9415
+ 0.000000 146   0.4441   0.4441
+ 0.000000 147  -0.4438  -0.4438
+ 0.000000 148   0.9465   0.9465
+ 0.000000 149   0.2135   0.2135
+ 0.000000 150  28.2432  28.2432
+ 0.000000 151   0.3163   0.3164
+ 0.000000 152  39.6974  39.6974
+ 0.000000 153  16.0787  16.0788
+ 0.000000 154  -7.6665  -7.6665
+ 0.000000 155  34.2164  34.2164
+ 0.000000 156  30.7774  30.7773
+ 0.000000 157  16.5451  16.5452
+ 0.000000 158  15.7472  15.7473
+ 0.000000 159   7.7333   7.7333
+ 0.000000 160 -10.8900 -10.8901
+ 0.000000 161  -6.9836  -6.9836
+ 0.000000 162   3.7574   3.7574
+ 0.000000 163  -7.0397  -7.0397
+ 0.000000 164  -7.5946  -7.5947
+ 0.000000 165   2.0434   2.0435
+ 0.000000 166  -1.0893  -1.0893
+ 0.000000 167   0.2010   0.2010
+ 0.000000 168   4.1607   4.1607
+ 0.000000 169  -3.5083  -3.5082
+ 0.000000 170  -2.5666  -2.5666
+ 0.000000 171 -10.1585 -10.1586
+ 0.000000 172 -45.6000 -45.6000
+ 0.000000 173  -7.9851  -7.9851
+ 0.000000 174 -22.5260 -22.5261
+ 0.000000 175  -6.5697  -6.5698
+ 0.000000 176 -21.2375 -21.2375
+ 0.000000 177   7.4035   7.4035
+ 0.000000 178 -52.9737 -52.9736
+ 0.000000 179  35.5269  35.5270
+ 0.000000 180   6.0941   6.0940
+ 0.000000 181 -15.8006 -15.8006
+ 0.000000 182  55.2720  55.2720
+ 0.000000 183   5.5652   5.5651
+ 0.000000 184  -2.3844  -2.3845
+ 0.000000 185   9.8811   9.8810
+ 0.000000 186   3.3491   3.3491
+ 0.000000 187  -0.5831  -0.5831
+ 0.000000 188   1.5426   1.5426
+ 0.000000 189   5.4470   5.4470
+ 0.000000 190  -1.9913  -1.9914
+ 0.000000 191   1.1889   1.1890
+ 0.000000 192   0.0000   0.0000
+ 0.000000 193   0.0000   0.0000
+ 0.000000 194   0.0000   0.0000
+ 0.000000 195  -6.4313  -6.4313
+ 0.000000 196  41.9885  41.9885
+ 0.000000 197  71.2600  71.2599
+ 0.000000 198   1.2212   1.2212
+ 0.000000 199  17.2933  17.2933
+ 0.000000 200   8.5362   8.5361
+ 0.000000 201  60.5176  60.5176
+ 0.000000 202  91.0138  91.0137
+ 0.000000 203  39.8862  39.8861
+ 0.000000 204  11.6044  11.6044
+ 0.000000 205  28.5109  28.5110
+ 0.000000 206 -10.1782 -10.1781
+ 0.000000 207  12.7524  12.7524
+ 0.000000 208   3.9579   3.9579
+ 0.000000 209  -5.5112  -5.5112
+ 0.000000 210   6.8362   6.8361
+ 0.000000 211  -2.1406  -2.1406
+ 0.000000 212  -2.7545  -2.7545
+ 0.000000 213  10.5909  10.5909
+ 0.000000 214  -2.3892  -2.3892
+ 0.000000 215   8.1727   8.1727
+ 0.000000 216   6.9512   6.9511
+ 0.000000 217  11.4271  11.4271
+ 0.000000 218   8.9470   8.9469
+ 0.000000 219  16.0579  16.0579
+ 0.000000 220   7.0299   7.0299
+ 0.000000 221   2.2510   2.2511
+ 0.000000 222 -14.8734 -14.8734
+ 0.000000 223   2.5350   2.5350
+ 0.000000 224  15.2966  15.2964
+ 0.000000 225 -27.0143 -27.0143
+ 0.000000 226  -8.1155  -8.1155
+ 0.000000 227  12.5943  12.5942
+ 0.000000 228 -33.5928 -33.5928
+ 0.000000 229  10.5429  10.5428
+ 0.000000 230  -4.5147  -4.5147
+ 0.000000 231 -11.4123 -11.4122
+ 0.000000 232   5.2814   5.2815
+ 0.000000 233  -4.5255  -4.5255
+ 0.000000 234 -12.1457 -12.1456
+ 0.000000 235  16.4470  16.4471
+ 0.000000 236 -17.8509 -17.8509
+ 0.000000 237   4.0304   4.0303
+ 0.000000 238  19.4959  19.4959
+ 0.000000 239 -27.5122 -27.5122
+ 0.000000 240  12.4733  12.4734
+ 0.000000 241   5.4993   5.4995
+ 0.000000 242 -16.8439 -16.8438
+ 0.000000 243   7.6561   7.6561
+ 0.000000 244   7.8742   7.8742
+ 0.000000 245  -6.8840  -6.8840
+ 0.000000 246  -2.8252  -2.8252
+ 0.000000 247   0.4105   0.4106
+ 0.000000 248  -5.7128  -5.7127
+ 0.000000 249  -1.9454  -1.9454
+ 0.000000 250   4.7200   4.7201
+ 0.000000 251  -6.5885  -6.5884
+ 0.000000 252   1.0214   1.0214
+ 0.000000 253   3.2838   3.2839
+ 0.000000 254  -3.7456  -3.7456
+ 0.000000 255 -10.4027 -10.4027
+ 0.000000 256   5.7487   5.7487
+ 0.000000 257 -11.4051 -11.4052
+ 0.000000 258  -0.6850  -0.6849
+ 0.000000 259 -20.7160 -20.7161
+ 0.000000 260  17.0971  17.0972
+ 0.000000 261 -14.7833 -14.7834
+ 0.000000 262   8.9278   8.9277
+ 0.000000 263 -22.2681 -22.2681
+ 0.000000 264  -8.8981  -8.8981
+ 0.000000 265  -4.1018  -4.1017
+ 0.000000 266 -14.0503 -14.0503
+ 0.000000 267  -3.2261  -3.2261
+ 0.000000 268  -0.0668  -0.0668
+ 0.000000 269  -5.5198  -5.5198
+ 0.000000 270  -0.9498  -0.9498
+ 0.000000 271   3.5774   3.5773
+ 0.000000 272  -1.7089  -1.7090
+ 0.000000 273  -6.1323  -6.1323
+ 0.000000 274   0.6261   0.6261
+ 0.000000 275  -5.1875  -5.1875
+ 0.000000 276  -5.7439  -5.7438
+ 0.000000 277  -1.3194  -1.3194
+ 0.000000 278  -8.9958  -8.9958
+ 0.000000 279  -0.9359  -0.9359
+ 0.000000 280   0.1306   0.1306
+ 0.000000 281  -1.8400  -1.8400
+ 0.000000 282 -10.6923 -10.6921
+ 0.000000 283   5.0473   5.0473
+ 0.000000 284  -6.0698  -6.0697
+ 0.000000 285 -12.3699 -12.3698
+ 0.000000 286   9.9453   9.9453
+ 0.000000 287  -5.8020  -5.8020
+ 0.000000 288   7.0585   7.0585
+ 0.000000 289   4.0800   4.0800
+ 0.000000 290  -2.8977  -2.8976
+ 0.000000 291  11.1325  11.1325
+ 0.000000 292   7.3915   7.3915
+ 0.000000 293   1.8137   1.8137
+ 0.000000 294  14.8842  14.8843
+ 0.000000 295   6.7233   6.7233
+ 0.000000 296  -3.6951  -3.6951
+ 0.000000 297   4.6893   4.6893
+ 0.000000 298   3.3809   3.3809
+ 0.000000 299  -2.9577  -2.9577
+ 0.000000 300 -11.1811 -11.1811
+ 0.000000 301   0.6304   0.6304
+ 0.000000 302  -2.4450  -2.4450
+ 0.000000 303  -0.6346  -0.6346
+ 0.000000 304   3.4523   3.4523
+ 0.000000 305  -4.8118  -4.8120
+ 0.000000 306  -6.8977  -6.8976
+ 0.000000 307  -1.3304  -1.3304
+ 0.000000 308  -1.8782  -1.8782
+ 0.000000 309   3.4074   3.4074
+ 0.000000 310   4.1349   4.1348
+ 0.000000 311   5.4572   5.4572
+ 0.000000 312   4.6899   4.6899
+ 0.000000 313  12.0772  12.0771
+ 0.000000 314   7.1797   7.1796
+ 0.000000 315  -1.3684  -1.3684
+ 0.000000 316   5.8956   5.8956
+ 0.000000 317   2.4509   2.4509
+ 0.000000 318   5.6658   5.6657
+ 0.000000 319   6.8743   6.8743
+ 0.000000 320   0.2769   0.2769
+ 0.000000 321   5.9560   5.9560
+ 0.000000 322   2.8304   2.8304
+ 0.000000 323   1.8809   1.8810
+ 0.000000 324   0.1909   0.1909
+ 0.000000 325  -0.1873  -0.1873
+ 0.000000 326  -1.9887  -1.9887
+ 0.000000 327  10.5243  10.5243
+ 0.000000 328   5.0693   5.0695
+ 0.000000 329   4.4953   4.4954
+ 0.000000 330   3.4234   3.4234
+ 0.000000 331   0.5556   0.5557
+ 0.000000 332  -6.5592  -6.5591
+ 0.000000 333  -2.8694  -2.8693
+ 0.000000 334  -6.2534  -6.2532
+ 0.000000 335   1.9843   1.9844
+ 0.000000 336  -8.2675  -8.2676
+ 0.000000 337  -2.5661  -2.5662
+ 0.000000 338   4.5142   4.5142
+ 0.000000 339  -3.7825  -3.7825
+ 0.000000 340  -4.5533  -4.5533
+ 0.000000 341   8.2791   8.2791
+ 0.000000 342  -4.7198  -4.7198
+ 0.000000 343   3.4084   3.4085
+ 0.000000 344   4.2872   4.2872
+ 0.000000 345  11.0382  11.0381
+ 0.000000 346  -3.7262  -3.7263
+ 0.000000 347  -6.3818  -6.3818
+ 0.000000 348   4.7317   4.7316
+ 0.000000 349  -9.8307  -9.8307
+ 0.000000 350 -13.7292 -13.7292
+ 0.000000 351   0.1877   0.1876
+ 0.000000 352  -0.3292  -0.3293
+ 0.000000 353  -2.4552  -2.4553
+ 0.000000 354  -0.4996  -0.4997
+ 0.000000 355  -0.5729  -0.5729
+ 0.000000 356  -1.5891  -1.5892
+ 0.000000 357  -3.3503  -3.3503
+ 0.000000 358  -0.7960  -0.7960
+ 0.000000 359  -0.9662  -0.9662
+ 0.000000 360  -1.7872  -1.7872
+ 0.000000 361   0.7627   0.7627
+ 0.000000 362  -0.4482  -0.4482
+ 0.000000 363  -0.7689  -0.7689
+ 0.000000 364   0.6691   0.6690
+ 0.000000 365  -0.7422  -0.7422
+ 0.000000 366  -0.4468  -0.4468
+ 0.000000 367   1.1775   1.1775
+ 0.000000 368  -1.2833  -1.2833
+ 0.000000 369  -0.0115  -0.0115
+ 0.000000 370   0.0157   0.0157
+ 0.000000 371  -0.0201  -0.0201
+ 0.000000 372   0.6289   0.6289
+ 0.000000 373   0.0251   0.0251
+ 0.000000 374  -1.1615  -1.1616
+ 0.000000 375   0.0000   0.0000
+ 0.000000 376   0.0000   0.0000
+ 0.000000 377   0.0000   0.0000
+ 0.000000 378   1.7166   1.7166
+ 0.000000 379  -0.1886  -0.1887
+ 0.000000 380  -2.4838  -2.4838
+ 0.000000 381   1.2909   1.2909
+ 0.000000 382  -0.6502  -0.6502
+ 0.000000 383  -2.9604  -2.9604
+ 0.000000 384   1.5583   1.5582
+ 0.000000 385  -1.0341  -1.0341
+ 0.000000 386  -3.6449  -3.6450
+ 0.000000 387   0.1893   0.1893
+ 0.000000 388  -0.1363  -0.1364
+ 0.000000 389  -0.3956  -0.3956
+ 0.000000 390   4.5936   4.5936
+ 0.000000 391  -5.6970  -5.6970
+ 0.000000 392 -10.6177 -10.6177
+ 0.000000 393  -0.1250  -0.1251
+ 0.000000 394  -2.2454  -2.2454
+ 0.000000 395  -5.0404  -5.0404
+ 0.000000 396  -0.4802  -0.4803
+ 0.000000 397  -4.9771  -4.9772
+ 0.000000 398  -2.6873  -2.6874
+ 0.000000 399  -2.2788  -2.2787
+ 0.000000 400   3.2474   3.2474
+ 0.000000 401  -1.7188  -1.7188
+ 0.000000 402  -4.0017  -4.0017
+ 0.000000 403   2.3721   2.3721
+ 0.000000 404  -0.9880  -0.9880
+ 0.000000 405  -5.8809  -5.8809
+ 0.000000 406  -0.2064  -0.2064
+ 0.000000 407  -0.9390  -0.9390
+ 0.000000 408  -5.9356  -5.9356
+ 0.000000 409  -6.9991  -6.9991
+ 0.000000 410   0.1705   0.1706
+ 0.000000 411  -0.9674  -0.9673
+ 0.000000 412  -2.3519  -2.3518
+ 0.000000 413  -0.4968  -0.4968
+ 0.000000 414   0.0000   0.0000
+ 0.000000 415   0.0000   0.0000
+ 0.000000 416   0.0000   0.0000
+ 0.000000 417   0.0000   0.0000
+ 0.000000 418   0.0000   0.0000
+ 0.000000 419   0.0000   0.0000
+ 0.000000 420  -4.2310  -4.2311
+ 0.000000 421   1.5111   1.5110
+ 0.000000 422  -4.1635  -4.1635
+ 0.000000 423  -7.4850  -7.4850
+ 0.000000 424   2.0461   2.0461
+ 0.000000 425  -6.7352  -6.7351
+ 0.000000 426  -1.0284  -1.0285
+ 0.000000 427   0.6885   0.6885
+ 0.000000 428  -3.5473  -3.5474
+ 0.000000 429  -1.2119  -1.2120
+ 0.000000 430  -6.5799  -6.5799
+ 0.000000 431  -3.5609  -3.5610
+ 0.000000 432  -5.5334  -5.5334
+ 0.000000 433  -9.2525  -9.2525
+ 0.000000 434  -1.4109  -1.4109
+ 0.000000 435  -3.0920  -3.0920
+ 0.000000 436  -1.3224  -1.3224
+ 0.000000 437   0.7359   0.7358
+ 0.000000 438  -4.4101  -4.4102
+ 0.000000 439   4.4438   4.4437
+ 0.000000 440  -1.1993  -1.1994
+ 0.000000 441  -5.7885  -5.7885
+ 0.000000 442  -2.8024  -2.8024
+ 0.000000 443  -4.3125  -4.3124
+ 0.000000 444  -1.8825  -1.8825
+ 0.000000 445  -6.2561  -6.2561
+ 0.000000 446  -4.0891  -4.0892
+ 0.000000 447  -6.3334  -6.3334
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+ 0.000000 1807 2451.9649 2451.9165
+ 0.000000 1808 305.2408 305.1819
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+ 0.000000 1812 433.4478 433.4106
+ 0.000000 1813 1873.6269 1873.5840
+ 0.000000 1814 -878.4919 -878.5461
diff --git a/regtest/isdb/rt-emmi-mpi/index.ndx b/regtest/isdb/rt-emmi-mpi/index.ndx
new file mode 100644
index 000000000..927c513a6
--- /dev/null
+++ b/regtest/isdb/rt-emmi-mpi/index.ndx
@@ -0,0 +1,389 @@
+[ System ]
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+  16   17   18   19   20   21   22   23   24   25   26   27   28   29   30 
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+[ Protein ]
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+1231 
+[ Protein-H ]
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+1230 1231 
+[ C-alpha ]
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+1226 
+[ Backbone ]
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+1224 1226 1229 
+[ MainChain ]
+   1    5   18   19   20   22   35   36   37   39   54   55   56   58   74 
+  75   76   78   90   91   92   94  112  113  114  116  126  127  128  130 
+ 145  146  147  149  159  160  161  163  166  167  168  170  188  189  190 
+ 192  202  203  204  206  221  222  223  225  235  236  237  239  254  255 
+ 256  258  269  270  271  273  285  286  287  289  300  301  302  312  314 
+ 315  316  318  325  326  327  329  337  338  339  341  351  352  353  355 
+ 370  371  372  374  385  386  387  389  399  400  401  403  415  416  417 
+ 419  437  438  439  441  447  448  449  451  469  470  471  473  488  489 
+ 490  492  505  506  507  509  517  518  519  521  539  540  541  543  554 
+ 555  556  558  561  562  563  565  580  581  582  592  594  595  596  606 
+ 608  609  610  612  620  621  622  624  637  638  639  641  654  655  656 
+ 658  678  679  680  682  697  698  699  701  716  717  718  720  736  737 
+ 738  740  746  747  748  750  753  754  755  757  775  776  777  779  792 
+ 793  794  796  811  812  813  815  826  827  828  830  838  839  840  842 
+ 845  846  847  849  869  870  871  873  883  884  885  887  902  903  904 
+ 906  913  914  915  917  925  926  927  929  946  947  948  950  960  961 
+ 962  964  979  980  981  983  996  997  998 1000 1018 1019 1020 1022 1033 
+1034 1035 1037 1044 1045 1046 1048 1058 1059 1060 1062 1077 1078 1079 1081 
+1094 1095 1096 1098 1113 1114 1115 1117 1129 1130 1131 1133 1148 1149 1150 
+1152 1172 1173 1174 1176 1191 1192 1193 1195 1215 1216 1217 1219 1222 1223 
+1224 1226 1229 1230 1231 
+[ MainChain+Cb ]
+   1    5    7   18   19   20   22   24   35   36   37   39   41   54   55 
+  56   58   60   74   75   76   78   80   90   91   92   94   96  112  113 
+ 114  116  118  126  127  128  130  132  145  146  147  149  151  159  160 
+ 161  163  166  167  168  170  172  188  189  190  192  194  202  203  204 
+ 206  208  221  222  223  225  227  235  236  237  239  241  254  255  256 
+ 258  260  269  270  271  273  275  285  286  287  289  291  300  301  302 
+ 309  312  314  315  316  318  320  325  326  327  329  331  337  338  339 
+ 341  343  351  352  353  355  357  370  371  372  374  376  385  386  387 
+ 389  391  399  400  401  403  405  415  416  417  419  421  437  438  439 
+ 441  443  447  448  449  451  453  469  470  471  473  475  488  489  490 
+ 492  494  505  506  507  509  511  517  518  519  521  523  539  540  541 
+ 543  545  554  555  556  558  561  562  563  565  567  580  581  582  589 
+ 592  594  595  596  603  606  608  609  610  612  614  620  621  622  624 
+ 626  637  638  639  641  643  654  655  656  658  660  678  679  680  682 
+ 684  697  698  699  701  703  716  717  718  720  722  736  737  738  740 
+ 742  746  747  748  750  753  754  755  757  759  775  776  777  779  781 
+ 792  793  794  796  798  811  812  813  815  817  826  827  828  830  832 
+ 838  839  840  842  845  846  847  849  851  869  870  871  873  875  883 
+ 884  885  887  889  902  903  904  906  908  913  914  915  917  919  925 
+ 926  927  929  931  946  947  948  950  952  960  961  962  964  966  979 
+ 980  981  983  985  996  997  998 1000 1002 1018 1019 1020 1022 1024 1033 
+1034 1035 1037 1039 1044 1045 1046 1048 1050 1058 1059 1060 1062 1064 1077 
+1078 1079 1081 1083 1094 1095 1096 1098 1100 1113 1114 1115 1117 1119 1129 
+1130 1131 1133 1135 1148 1149 1150 1152 1154 1172 1173 1174 1176 1178 1191 
+1192 1193 1195 1197 1215 1216 1217 1219 1222 1223 1224 1226 1229 1230 1231 
+
+[ MainChain+H ]
+   1    2    3    4    5   18   19   20   21   22   35   36   37   38   39 
+  54   55   56   57   58   74   75   76   77   78   90   91   92   93   94 
+ 112  113  114  115  116  126  127  128  129  130  145  146  147  148  149 
+ 159  160  161  162  163  166  167  168  169  170  188  189  190  191  192 
+ 202  203  204  205  206  221  222  223  224  225  235  236  237  238  239 
+ 254  255  256  257  258  269  270  271  272  273  285  286  287  288  289 
+ 300  301  302  312  314  315  316  317  318  325  326  327  328  329  337 
+ 338  339  340  341  351  352  353  354  355  370  371  372  373  374  385 
+ 386  387  388  389  399  400  401  402  403  415  416  417  418  419  437 
+ 438  439  440  441  447  448  449  450  451  469  470  471  472  473  488 
+ 489  490  491  492  505  506  507  508  509  517  518  519  520  521  539 
+ 540  541  542  543  554  555  556  557  558  561  562  563  564  565  580 
+ 581  582  592  594  595  596  606  608  609  610  611  612  620  621  622 
+ 623  624  637  638  639  640  641  654  655  656  657  658  678  679  680 
+ 681  682  697  698  699  700  701  716  717  718  719  720  736  737  738 
+ 739  740  746  747  748  749  750  753  754  755  756  757  775  776  777 
+ 778  779  792  793  794  795  796  811  812  813  814  815  826  827  828 
+ 829  830  838  839  840  841  842  845  846  847  848  849  869  870  871 
+ 872  873  883  884  885  886  887  902  903  904  905  906  913  914  915 
+ 916  917  925  926  927  928  929  946  947  948  949  950  960  961  962 
+ 963  964  979  980  981  982  983  996  997  998  999 1000 1018 1019 1020 
+1021 1022 1033 1034 1035 1036 1037 1044 1045 1046 1047 1048 1058 1059 1060 
+1061 1062 1077 1078 1079 1080 1081 1094 1095 1096 1097 1098 1113 1114 1115 
+1116 1117 1129 1130 1131 1132 1133 1148 1149 1150 1151 1152 1172 1173 1174 
+1175 1176 1191 1192 1193 1194 1195 1215 1216 1217 1218 1219 1222 1223 1224 
+1225 1226 1229 1230 1231 
+[ SideChain ]
+   6    7    8    9   10   11   12   13   14   15   16   17   23   24   25 
+  26   27   28   29   30   31   32   33   34   40   41   42   43   44   45 
+  46   47   48   49   50   51   52   53   59   60   61   62   63   64   65 
+  66   67   68   69   70   71   72   73   79   80   81   82   83   84   85 
+  86   87   88   89   95   96   97   98   99  100  101  102  103  104  105 
+ 106  107  108  109  110  111  117  118  119  120  121  122  123  124  125 
+ 131  132  133  134  135  136  137  138  139  140  141  142  143  144  150 
+ 151  152  153  154  155  156  157  158  164  165  171  172  173  174  175 
+ 176  177  178  179  180  181  182  183  184  185  186  187  193  194  195 
+ 196  197  198  199  200  201  207  208  209  210  211  212  213  214  215 
+ 216  217  218  219  220  226  227  228  229  230  231  232  233  234  240 
+ 241  242  243  244  245  246  247  248  249  250  251  252  253  259  260 
+ 261  262  263  264  265  266  267  268  274  275  276  277  278  279  280 
+ 281  282  283  284  290  291  292  293  294  295  296  297  298  299  303 
+ 304  305  306  307  308  309  310  311  313  319  320  321  322  323  324 
+ 330  331  332  333  334  335  336  342  343  344  345  346  347  348  349 
+ 350  356  357  358  359  360  361  362  363  364  365  366  367  368  369 
+ 375  376  377  378  379  380  381  382  383  384  390  391  392  393  394 
+ 395  396  397  398  404  405  406  407  408  409  410  411  412  413  414 
+ 420  421  422  423  424  425  426  427  428  429  430  431  432  433  434 
+ 435  436  442  443  444  445  446  452  453  454  455  456  457  458  459 
+ 460  461  462  463  464  465  466  467  468  474  475  476  477  478  479 
+ 480  481  482  483  484  485  486  487  493  494  495  496  497  498  499 
+ 500  501  502  503  504  510  511  512  513  514  515  516  522  523  524 
+ 525  526  527  528  529  530  531  532  533  534  535  536  537  538  544 
+ 545  546  547  548  549  550  551  552  553  559  560  566  567  568  569 
+ 570  571  572  573  574  575  576  577  578  579  583  584  585  586  587 
+ 588  589  590  591  593  597  598  599  600  601  602  603  604  605  607 
+ 613  614  615  616  617  618  619  625  626  627  628  629  630  631  632 
+ 633  634  635  636  642  643  644  645  646  647  648  649  650  651  652 
+ 653  659  660  661  662  663  664  665  666  667  668  669  670  671  672 
+ 673  674  675  676  677  683  684  685  686  687  688  689  690  691  692 
+ 693  694  695  696  702  703  704  705  706  707  708  709  710  711  712 
+ 713  714  715  721  722  723  724  725  726  727  728  729  730  731  732 
+ 733  734  735  741  742  743  744  745  751  752  758  759  760  761  762 
+ 763  764  765  766  767  768  769  770  771  772  773  774  780  781  782 
+ 783  784  785  786  787  788  789  790  791  797  798  799  800  801  802 
+ 803  804  805  806  807  808  809  810  816  817  818  819  820  821  822 
+ 823  824  825  831  832  833  834  835  836  837  843  844  850  851  852 
+ 853  854  855  856  857  858  859  860  861  862  863  864  865  866  867 
+ 868  874  875  876  877  878  879  880  881  882  888  889  890  891  892 
+ 893  894  895  896  897  898  899  900  901  907  908  909  910  911  912 
+ 918  919  920  921  922  923  924  930  931  932  933  934  935  936  937 
+ 938  939  940  941  942  943  944  945  951  952  953  954  955  956  957 
+ 958  959  965  966  967  968  969  970  971  972  973  974  975  976  977 
+ 978  984  985  986  987  988  989  990  991  992  993  994  995 1001 1002 
+1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 
+1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1038 1039 1040 1041 1042 
+1043 1049 1050 1051 1052 1053 1054 1055 1056 1057 1063 1064 1065 1066 1067 
+1068 1069 1070 1071 1072 1073 1074 1075 1076 1082 1083 1084 1085 1086 1087 
+1088 1089 1090 1091 1092 1093 1099 1100 1101 1102 1103 1104 1105 1106 1107 
+1108 1109 1110 1111 1112 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 
+1128 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 
+1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 
+1168 1169 1170 1171 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 
+1188 1189 1190 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 
+1208 1209 1210 1211 1212 1213 1214 1220 1221 1227 1228 
+[ SideChain-H ]
+   7   10   13   14   24   27   30   31   32   41   43   47   50   60   63 
+  64   66   68   70   72   80   82   86   96   99  102  105  108  118  120 
+ 124  132  135  137  141  151  153  157  172  175  178  181  184  194  196 
+ 200  208  210  214  217  227  229  233  241  244  246  250  260  263  266 
+ 267  268  275  277  281  291  294  297  298  299  303  306  309  320  323 
+ 331  334  335  336  343  345  349  357  359  363  366  376  379  382  383 
+ 384  391  394  395  396  405  407  411  421  424  427  430  433  443  453 
+ 456  459  462  465  475  477  481  484  494  497  500  501  502  511  514 
+ 515  516  523  526  529  532  535  545  548  551  552  553  567  569  573 
+ 576  583  586  589  597  600  603  614  617  618  619  626  629  632  633 
+ 634  643  646  649  650  651  660  663  666  669  671  672  675  684  687 
+ 689  693  703  705  709  712  722  725  726  728  730  732  734  742  759 
+ 762  765  768  771  781  784  787  788  789  798  801  803  807  817  820 
+ 823  824  825  832  835  836  837  851  854  857  860  862  863  866  875 
+ 877  881  889  892  894  898  908  911  919  922  923  924  931  934  935 
+ 937  939  940  942  944  952  955  956  957  966  968  972  975  985  988 
+ 991  992  993 1002 1005 1008 1011 1014 1024 1027 1030 1031 1032 1039 1042 
+1050 1052 1056 1064 1067 1069 1073 1083 1086 1087 1088 1090 1092 1100 1103 
+1105 1109 1119 1121 1125 1135 1138 1140 1144 1154 1157 1160 1163 1165 1166 
+1169 1178 1181 1183 1187 1197 1200 1203 1206 1208 1209 1212 
diff --git a/regtest/isdb/rt-emmi-mpi/plumed.dat b/regtest/isdb/rt-emmi-mpi/plumed.dat
new file mode 100644
index 000000000..f738fb1b6
--- /dev/null
+++ b/regtest/isdb/rt-emmi-mpi/plumed.dat
@@ -0,0 +1,13 @@
+# structural info
+MOLINFO STRUCTURE=structure.pdb
+
+# define all heavy atoms
+protein-h: GROUP NDX_FILE=index.ndx NDX_GROUP=Protein-H
+
+# cryo-EM CV
+gmm:   EMMI NO_AVER NOPBC SIGMA_MEAN=0.01 TEMP=300.0 NL_STRIDE=1 NL_CUTOFF=0.01 ATOMS=protein-h GMM_FILE=1ubq_GMM_PLUMED.dat 
+gmmnd: EMMI NO_AVER NOPBC SIGMA_MEAN=0.01 TEMP=300.0 NL_STRIDE=1 NL_CUTOFF=0.01 ATOMS=protein-h GMM_FILE=1ubq_GMM_PLUMED.dat NUMERICAL_DERIVATIVES
+
+# printout
+DUMPDERIVATIVES ARG=gmm.scoreb,gmmnd.scoreb STRIDE=1 FILE=deriva FMT=%8.4f
+PRINT ARG=gmm.scoreb,gmmnd.scoreb FILE=COLVAR STRIDE=1
diff --git a/regtest/isdb/rt-emmi-mpi/structure.pdb b/regtest/isdb/rt-emmi-mpi/structure.pdb
new file mode 100644
index 000000000..efa820934
--- /dev/null
+++ b/regtest/isdb/rt-emmi-mpi/structure.pdb
@@ -0,0 +1,1233 @@
+ATOM      1  N   MET     1      23.870  24.100  -0.060  1.00  0.00            
+ATOM      2  H1  MET     1      24.370  24.710  -0.680  1.00  0.00            
+ATOM      3  H2  MET     1      24.550  23.510   0.410  1.00  0.00            
+ATOM      4  H3  MET     1      23.260  23.510  -0.600  1.00  0.00            
+ATOM      5  CA  MET     1      23.120  24.880   0.930  1.00  0.00            
+ATOM      6  HA  MET     1      22.370  25.470   0.390  1.00  0.00            
+ATOM      7  CB  MET     1      22.390  23.990   1.930  1.00  0.00            
+ATOM      8  HB1 MET     1      22.300  24.480   2.900  1.00  0.00            
+ATOM      9  HB2 MET     1      22.940  23.060   2.090  1.00  0.00            
+ATOM     10  CG  MET     1      20.970  23.660   1.450  1.00  0.00            
+ATOM     11  HG1 MET     1      20.520  22.980   2.170  1.00  0.00            
+ATOM     12  HG2 MET     1      21.030  23.160   0.490  1.00  0.00            
+ATOM     13  SD  MET     1      19.890  25.110   1.290  1.00  0.00            
+ATOM     14  CE  MET     1      18.370  24.260   0.780  1.00  0.00            
+ATOM     15  HE1 MET     1      17.580  24.990   0.630  1.00  0.00            
+ATOM     16  HE2 MET     1      18.540  23.730  -0.160  1.00  0.00            
+ATOM     17  HE3 MET     1      18.070  23.550   1.550  1.00  0.00            
+ATOM     18  C   MET     1      24.010  25.900   1.630  1.00  0.00            
+ATOM     19  O   MET     1      25.210  25.940   1.390  1.00  0.00            
+ATOM     20  N   GLN     2      23.410  26.750   2.470  1.00  0.00            
+ATOM     21  H   GLN     2      22.420  26.640   2.640  1.00  0.00            
+ATOM     22  CA  GLN     2      24.090  27.770   3.240  1.00  0.00            
+ATOM     23  HA  GLN     2      25.170  27.630   3.140  1.00  0.00            
+ATOM     24  CB  GLN     2      23.750  29.160   2.720  1.00  0.00            
+ATOM     25  HB1 GLN     2      24.020  29.210   1.660  1.00  0.00            
+ATOM     26  HB2 GLN     2      24.360  29.890   3.250  1.00  0.00            
+ATOM     27  CG  GLN     2      22.280  29.550   2.880  1.00  0.00            
+ATOM     28  HG1 GLN     2      22.010  29.530   3.940  1.00  0.00            
+ATOM     29  HG2 GLN     2      21.650  28.830   2.360  1.00  0.00            
+ATOM     30  CD  GLN     2      21.950  30.940   2.350  1.00  0.00            
+ATOM     31  OE1 GLN     2      22.800  31.710   1.910  1.00  0.00            
+ATOM     32  NE2 GLN     2      20.680  31.340   2.360  1.00  0.00            
+ATOM     33 1HE2 GLN     2      19.950  30.760   2.750  1.00  0.00            
+ATOM     34 2HE2 GLN     2      20.470  32.260   2.010  1.00  0.00            
+ATOM     35  C   GLN     2      23.790  27.660   4.730  1.00  0.00            
+ATOM     36  O   GLN     2      22.760  27.130   5.140  1.00  0.00            
+ATOM     37  N   ILE     3      24.680  28.230   5.560  1.00  0.00            
+ATOM     38  H   ILE     3      25.480  28.680   5.140  1.00  0.00            
+ATOM     39  CA  ILE     3      24.510  28.420   6.980  1.00  0.00            
+ATOM     40  HA  ILE     3      23.450  28.320   7.240  1.00  0.00            
+ATOM     41  CB  ILE     3      25.290  27.390   7.800  1.00  0.00            
+ATOM     42  HB  ILE     3      26.360  27.590   7.660  1.00  0.00            
+ATOM     43  CG2 ILE     3      24.970  27.560   9.280  1.00  0.00            
+ATOM     44 1HG2 ILE     3      25.570  26.880   9.880  1.00  0.00            
+ATOM     45 2HG2 ILE     3      25.200  28.560   9.620  1.00  0.00            
+ATOM     46 3HG2 ILE     3      23.910  27.350   9.460  1.00  0.00            
+ATOM     47  CG1 ILE     3      25.000  25.960   7.340  1.00  0.00            
+ATOM     48 1HG1 ILE     3      25.320  25.850   6.310  1.00  0.00            
+ATOM     49 2HG1 ILE     3      23.930  25.790   7.380  1.00  0.00            
+ATOM     50  CD  ILE     3      25.700  24.860   8.140  1.00  0.00            
+ATOM     51  HD1 ILE     3      25.510  23.910   7.640  1.00  0.00            
+ATOM     52  HD2 ILE     3      26.770  25.040   8.170  1.00  0.00            
+ATOM     53  HD3 ILE     3      25.300  24.800   9.150  1.00  0.00            
+ATOM     54  C   ILE     3      24.930  29.850   7.280  1.00  0.00            
+ATOM     55  O   ILE     3      25.910  30.330   6.710  1.00  0.00            
+ATOM     56  N   PHE     4      24.200  30.560   8.140  1.00  0.00            
+ATOM     57  H   PHE     4      23.440  30.110   8.640  1.00  0.00            
+ATOM     58  CA  PHE     4      24.570  31.900   8.540  1.00  0.00            
+ATOM     59  HA  PHE     4      25.080  32.390   7.710  1.00  0.00            
+ATOM     60  CB  PHE     4      23.340  32.750   8.870  1.00  0.00            
+ATOM     61  HB1 PHE     4      23.680  33.750   9.140  1.00  0.00            
+ATOM     62  HB2 PHE     4      22.840  32.330   9.730  1.00  0.00            
+ATOM     63  CG  PHE     4      22.360  32.890   7.720  1.00  0.00            
+ATOM     64  CD1 PHE     4      21.000  32.620   7.930  1.00  0.00            
+ATOM     65  HD1 PHE     4      20.650  32.330   8.920  1.00  0.00            
+ATOM     66  CE1 PHE     4      20.100  32.720   6.870  1.00  0.00            
+ATOM     67  HE1 PHE     4      19.050  32.530   7.040  1.00  0.00            
+ATOM     68  CZ  PHE     4      20.550  33.070   5.590  1.00  0.00            
+ATOM     69  HZ  PHE     4      19.850  33.130   4.770  1.00  0.00            
+ATOM     70  CE2 PHE     4      21.900  33.350   5.380  1.00  0.00            
+ATOM     71  HE2 PHE     4      22.250  33.630   4.400  1.00  0.00            
+ATOM     72  CD2 PHE     4      22.810  33.270   6.450  1.00  0.00            
+ATOM     73  HD2 PHE     4      23.850  33.500   6.280  1.00  0.00            
+ATOM     74  C   PHE     4      25.550  31.870   9.700  1.00  0.00            
+ATOM     75  O   PHE     4      25.260  31.360  10.780  1.00  0.00            
+ATOM     76  N   VAL     5      26.720  32.480   9.480  1.00  0.00            
+ATOM     77  H   VAL     5      26.890  32.900   8.570  1.00  0.00            
+ATOM     78  CA  VAL     5      27.800  32.560  10.440  1.00  0.00            
+ATOM     79  HA  VAL     5      27.530  32.010  11.340  1.00  0.00            
+ATOM     80  CB  VAL     5      29.100  31.960   9.900  1.00  0.00            
+ATOM     81  HB  VAL     5      29.570  32.680   9.230  1.00  0.00            
+ATOM     82  CG1 VAL     5      30.070  31.670  11.040  1.00  0.00            
+ATOM     83 1HG1 VAL     5      31.000  31.270  10.640  1.00  0.00            
+ATOM     84 2HG1 VAL     5      30.290  32.590  11.580  1.00  0.00            
+ATOM     85 3HG1 VAL     5      29.630  30.950  11.730  1.00  0.00            
+ATOM     86  CG2 VAL     5      28.880  30.670   9.110  1.00  0.00            
+ATOM     87 1HG2 VAL     5      29.840  30.290   8.760  1.00  0.00            
+ATOM     88 2HG2 VAL     5      28.370  29.930   9.730  1.00  0.00            
+ATOM     89 3HG2 VAL     5      28.270  30.860   8.220  1.00  0.00            
+ATOM     90  C   VAL     5      27.990  34.030  10.800  1.00  0.00            
+ATOM     91  O   VAL     5      28.090  34.880   9.920  1.00  0.00            
+ATOM     92  N   LYS     6      28.000  34.340  12.100  1.00  0.00            
+ATOM     93  H   LYS     6      27.870  33.600  12.770  1.00  0.00            
+ATOM     94  CA  LYS     6      28.170  35.680  12.620  1.00  0.00            
+ATOM     95  HA  LYS     6      28.520  36.340  11.820  1.00  0.00            
+ATOM     96  CB  LYS     6      26.850  36.230  13.150  1.00  0.00            
+ATOM     97  HB1 LYS     6      27.010  37.260  13.460  1.00  0.00            
+ATOM     98  HB2 LYS     6      26.560  35.660  14.030  1.00  0.00            
+ATOM     99  CG  LYS     6      25.720  36.190  12.130  1.00  0.00            
+ATOM    100  HG1 LYS     6      25.470  35.160  11.890  1.00  0.00            
+ATOM    101  HG2 LYS     6      26.040  36.700  11.220  1.00  0.00            
+ATOM    102  CD  LYS     6      24.460  36.880  12.670  1.00  0.00            
+ATOM    103  HD1 LYS     6      24.690  37.920  12.900  1.00  0.00            
+ATOM    104  HD2 LYS     6      24.150  36.370  13.590  1.00  0.00            
+ATOM    105  CE  LYS     6      23.340  36.810  11.640  1.00  0.00            
+ATOM    106  HE1 LYS     6      23.130  35.770  11.420  1.00  0.00            
+ATOM    107  HE2 LYS     6      23.680  37.290  10.730  1.00  0.00            
+ATOM    108  NZ  LYS     6      22.120  37.480  12.130  1.00  0.00            
+ATOM    109  HZ1 LYS     6      21.380  37.430  11.440  1.00  0.00            
+ATOM    110  HZ2 LYS     6      21.780  37.040  12.980  1.00  0.00            
+ATOM    111  HZ3 LYS     6      22.290  38.450  12.330  1.00  0.00            
+ATOM    112  C   LYS     6      29.260  35.680  13.690  1.00  0.00            
+ATOM    113  O   LYS     6      29.530  34.660  14.310  1.00  0.00            
+ATOM    114  N   THR     7      29.870  36.850  13.910  1.00  0.00            
+ATOM    115  H   THR     7      29.590  37.650  13.350  1.00  0.00            
+ATOM    116  CA  THR     7      30.980  37.050  14.820  1.00  0.00            
+ATOM    117  HA  THR     7      31.120  36.160  15.440  1.00  0.00            
+ATOM    118  CB  THR     7      32.270  37.290  14.050  1.00  0.00            
+ATOM    119  HB  THR     7      33.060  37.560  14.750  1.00  0.00            
+ATOM    120  CG2 THR     7      32.720  36.060  13.270  1.00  0.00            
+ATOM    121 1HG2 THR     7      33.660  36.260  12.760  1.00  0.00            
+ATOM    122 2HG2 THR     7      32.870  35.230  13.970  1.00  0.00            
+ATOM    123 3HG2 THR     7      31.970  35.770  12.540  1.00  0.00            
+ATOM    124  OG1 THR     7      32.090  38.360  13.140  1.00  0.00            
+ATOM    125  HG1 THR     7      32.930  38.480  12.680  1.00  0.00            
+ATOM    126  C   THR     7      30.690  38.210  15.770  1.00  0.00            
+ATOM    127  O   THR     7      29.750  38.970  15.550  1.00  0.00            
+ATOM    128  N   LEU     8      31.490  38.370  16.820  1.00  0.00            
+ATOM    129  H   LEU     8      32.220  37.690  16.990  1.00  0.00            
+ATOM    130  CA  LEU     8      31.310  39.430  17.800  1.00  0.00            
+ATOM    131  HA  LEU     8      30.320  39.290  18.230  1.00  0.00            
+ATOM    132  CB  LEU     8      32.360  39.300  18.900  1.00  0.00            
+ATOM    133  HB1 LEU     8      33.340  39.480  18.460  1.00  0.00            
+ATOM    134  HB2 LEU     8      32.350  38.280  19.280  1.00  0.00            
+ATOM    135  CG  LEU     8      32.140  40.270  20.050  1.00  0.00            
+ATOM    136  HG  LEU     8      32.090  41.290  19.670  1.00  0.00            
+ATOM    137  CD1 LEU     8      30.860  39.980  20.830  1.00  0.00            
+ATOM    138 1HD1 LEU     8      30.780  40.670  21.670  1.00  0.00            
+ATOM    139 2HD1 LEU     8      29.990  40.120  20.190  1.00  0.00            
+ATOM    140 3HD1 LEU     8      30.880  38.950  21.200  1.00  0.00            
+ATOM    141  CD2 LEU     8      33.310  40.220  21.030  1.00  0.00            
+ATOM    142 1HD2 LEU     8      33.150  40.960  21.820  1.00  0.00            
+ATOM    143 2HD2 LEU     8      33.390  39.230  21.480  1.00  0.00            
+ATOM    144 3HD2 LEU     8      34.230  40.480  20.500  1.00  0.00            
+ATOM    145  C   LEU     8      31.350  40.820  17.180  1.00  0.00            
+ATOM    146  O   LEU     8      30.580  41.700  17.580  1.00  0.00            
+ATOM    147  N   THR     9      32.230  41.030  16.200  1.00  0.00            
+ATOM    148  H   THR     9      32.800  40.260  15.890  1.00  0.00            
+ATOM    149  CA  THR     9      32.370  42.280  15.490  1.00  0.00            
+ATOM    150  HA  THR     9      32.570  43.080  16.210  1.00  0.00            
+ATOM    151  CB  THR     9      33.550  42.220  14.520  1.00  0.00            
+ATOM    152  HB  THR     9      33.580  43.130  13.920  1.00  0.00            
+ATOM    153  CG2 THR     9      34.880  42.090  15.260  1.00  0.00            
+ATOM    154 1HG2 THR     9      35.700  42.080  14.540  1.00  0.00            
+ATOM    155 2HG2 THR     9      35.010  42.930  15.930  1.00  0.00            
+ATOM    156 3HG2 THR     9      34.910  41.160  15.830  1.00  0.00            
+ATOM    157  OG1 THR     9      33.440  41.110  13.660  1.00  0.00            
+ATOM    158  HG1 THR     9      34.190  41.140  13.070  1.00  0.00            
+ATOM    159  C   THR     9      31.120  42.670  14.710  1.00  0.00            
+ATOM    160  O   THR     9      30.860  43.860  14.520  1.00  0.00            
+ATOM    161  N   GLY    10      30.320  41.690  14.300  1.00  0.00            
+ATOM    162  H   GLY    10      30.610  40.740  14.510  1.00  0.00            
+ATOM    163  CA  GLY    10      29.070  41.850  13.590  1.00  0.00            
+ATOM    164  HA1 GLY    10      28.670  42.850  13.750  1.00  0.00            
+ATOM    165  HA2 GLY    10      28.350  41.130  13.990  1.00  0.00            
+ATOM    166  C   GLY    10      29.180  41.610  12.090  1.00  0.00            
+ATOM    167  O   GLY    10      28.290  42.010  11.340  1.00  0.00            
+ATOM    168  N   LYS    11      30.260  40.970  11.640  1.00  0.00            
+ATOM    169  H   LYS    11      30.930  40.640  12.320  1.00  0.00            
+ATOM    170  CA  LYS    11      30.450  40.570  10.260  1.00  0.00            
+ATOM    171  HA  LYS    11      30.000  41.330   9.610  1.00  0.00            
+ATOM    172  CB  LYS    11      31.950  40.520   9.950  1.00  0.00            
+ATOM    173  HB1 LYS    11      32.410  39.710  10.500  1.00  0.00            
+ATOM    174  HB2 LYS    11      32.390  41.470  10.270  1.00  0.00            
+ATOM    175  CG  LYS    11      32.210  40.340   8.460  1.00  0.00            
+ATOM    176  HG1 LYS    11      31.720  41.140   7.900  1.00  0.00            
+ATOM    177  HG2 LYS    11      31.780  39.390   8.130  1.00  0.00            
+ATOM    178  CD  LYS    11      33.690  40.330   8.100  1.00  0.00            
+ATOM    179  HD1 LYS    11      33.790  40.110   7.040  1.00  0.00            
+ATOM    180  HD2 LYS    11      34.190  39.530   8.660  1.00  0.00            
+ATOM    181  CE  LYS    11      34.370  41.670   8.400  1.00  0.00            
+ATOM    182  HE1 LYS    11      34.320  41.860   9.470  1.00  0.00            
+ATOM    183  HE2 LYS    11      33.820  42.460   7.880  1.00  0.00            
+ATOM    184  NZ  LYS    11      35.770  41.680   7.970  1.00  0.00            
+ATOM    185  HZ1 LYS    11      36.200  42.580   8.150  1.00  0.00            
+ATOM    186  HZ2 LYS    11      36.300  40.990   8.470  1.00  0.00            
+ATOM    187  HZ3 LYS    11      35.850  41.510   6.970  1.00  0.00            
+ATOM    188  C   LYS    11      29.740  39.250  10.000  1.00  0.00            
+ATOM    189  O   LYS    11      30.070  38.240  10.620  1.00  0.00            
+ATOM    190  N   THR    12      28.770  39.260   9.090  1.00  0.00            
+ATOM    191  H   THR    12      28.540  40.130   8.630  1.00  0.00            
+ATOM    192  CA  THR    12      28.110  38.050   8.640  1.00  0.00            
+ATOM    193  HA  THR    12      28.070  37.340   9.470  1.00  0.00            
+ATOM    194  CB  THR    12      26.660  38.290   8.210  1.00  0.00            
+ATOM    195  HB  THR    12      26.650  38.930   7.330  1.00  0.00            
+ATOM    196  CG2 THR    12      25.920  36.990   7.920  1.00  0.00            
+ATOM    197 1HG2 THR    12      24.890  37.210   7.630  1.00  0.00            
+ATOM    198 2HG2 THR    12      26.400  36.460   7.090  1.00  0.00            
+ATOM    199 3HG2 THR    12      25.920  36.350   8.800  1.00  0.00            
+ATOM    200  OG1 THR    12      25.950  38.930   9.250  1.00  0.00            
+ATOM    201  HG1 THR    12      25.090  39.150   8.900  1.00  0.00            
+ATOM    202  C   THR    12      28.920  37.430   7.520  1.00  0.00            
+ATOM    203  O   THR    12      29.200  38.080   6.510  1.00  0.00            
+ATOM    204  N   ILE    13      29.300  36.160   7.690  1.00  0.00            
+ATOM    205  H   ILE    13      28.980  35.680   8.520  1.00  0.00            
+ATOM    206  CA  ILE    13      29.990  35.350   6.710  1.00  0.00            
+ATOM    207  HA  ILE    13      30.280  35.960   5.850  1.00  0.00            
+ATOM    208  CB  ILE    13      31.270  34.750   7.300  1.00  0.00            
+ATOM    209  HB  ILE    13      30.990  34.110   8.130  1.00  0.00            
+ATOM    210  CG2 ILE    13      31.990  33.870   6.280  1.00  0.00            
+ATOM    211 1HG2 ILE    13      32.910  33.470   6.710  1.00  0.00            
+ATOM    212 2HG2 ILE    13      31.360  33.020   6.000  1.00  0.00            
+ATOM    213 3HG2 ILE    13      32.230  34.430   5.380  1.00  0.00            
+ATOM    214  CG1 ILE    13      32.230  35.800   7.860  1.00  0.00            
+ATOM    215 1HG1 ILE    13      33.080  35.280   8.310  1.00  0.00            
+ATOM    216 2HG1 ILE    13      31.730  36.340   8.660  1.00  0.00            
+ATOM    217  CD  ILE    13      32.780  36.810   6.860  1.00  0.00            
+ATOM    218  HD1 ILE    13      33.440  37.500   7.380  1.00  0.00            
+ATOM    219  HD2 ILE    13      33.360  36.310   6.080  1.00  0.00            
+ATOM    220  HD3 ILE    13      31.970  37.380   6.400  1.00  0.00            
+ATOM    221  C   ILE    13      29.010  34.290   6.220  1.00  0.00            
+ATOM    222  O   ILE    13      28.430  33.550   7.010  1.00  0.00            
+ATOM    223  N   THR    14      28.800  34.230   4.900  1.00  0.00            
+ATOM    224  H   THR    14      29.290  34.850   4.280  1.00  0.00            
+ATOM    225  CA  THR    14      28.000  33.180   4.300  1.00  0.00            
+ATOM    226  HA  THR    14      27.180  32.930   4.980  1.00  0.00            
+ATOM    227  CB  THR    14      27.340  33.620   2.990  1.00  0.00            
+ATOM    228  HB  THR    14      26.900  32.760   2.500  1.00  0.00            
+ATOM    229  CG2 THR    14      26.240  34.650   3.260  1.00  0.00            
+ATOM    230 1HG2 THR    14      25.760  34.930   2.320  1.00  0.00            
+ATOM    231 2HG2 THR    14      25.490  34.210   3.920  1.00  0.00            
+ATOM    232 3HG2 THR    14      26.660  35.540   3.730  1.00  0.00            
+ATOM    233  OG1 THR    14      28.270  34.230   2.120  1.00  0.00            
+ATOM    234  HG1 THR    14      27.810  34.420   1.300  1.00  0.00            
+ATOM    235  C   THR    14      28.830  31.920   4.110  1.00  0.00            
+ATOM    236  O   THR    14      29.990  31.970   3.720  1.00  0.00            
+ATOM    237  N   LEU    15      28.210  30.770   4.400  1.00  0.00            
+ATOM    238  H   LEU    15      27.250  30.810   4.730  1.00  0.00            
+ATOM    239  CA  LEU    15      28.770  29.460   4.160  1.00  0.00            
+ATOM    240  HA  LEU    15      29.840  29.560   3.990  1.00  0.00            
+ATOM    241  CB  LEU    15      28.550  28.610   5.410  1.00  0.00            
+ATOM    242  HB1 LEU    15      27.500  28.320   5.440  1.00  0.00            
+ATOM    243  HB2 LEU    15      28.750  29.220   6.290  1.00  0.00            
+ATOM    244  CG  LEU    15      29.410  27.360   5.480  1.00  0.00            
+ATOM    245  HG  LEU    15      29.310  26.800   4.550  1.00  0.00            
+ATOM    246  CD1 LEU    15      30.890  27.680   5.720  1.00  0.00            
+ATOM    247 1HD1 LEU    15      31.450  26.760   5.840  1.00  0.00            
+ATOM    248 2HD1 LEU    15      31.300  28.240   4.880  1.00  0.00            
+ATOM    249 3HD1 LEU    15      30.990  28.280   6.630  1.00  0.00            
+ATOM    250  CD2 LEU    15      28.930  26.460   6.620  1.00  0.00            
+ATOM    251 1HD2 LEU    15      29.570  25.580   6.700  1.00  0.00            
+ATOM    252 2HD2 LEU    15      28.950  27.010   7.570  1.00  0.00            
+ATOM    253 3HD2 LEU    15      27.920  26.130   6.410  1.00  0.00            
+ATOM    254  C   LEU    15      28.140  28.860   2.900  1.00  0.00            
+ATOM    255  O   LEU    15      26.970  29.120   2.620  1.00  0.00            
+ATOM    256  N   GLU    16      28.910  28.080   2.140  1.00  0.00            
+ATOM    257  H   GLU    16      29.880  27.960   2.390  1.00  0.00            
+ATOM    258  CA  GLU    16      28.450  27.460   0.910  1.00  0.00            
+ATOM    259  HA  GLU    16      27.390  27.660   0.770  1.00  0.00            
+ATOM    260  CB  GLU    16      29.180  28.070  -0.290  1.00  0.00            
+ATOM    261  HB1 GLU    16      28.840  27.560  -1.200  1.00  0.00            
+ATOM    262  HB2 GLU    16      30.250  27.890  -0.180  1.00  0.00            
+ATOM    263  CG  GLU    16      28.930  29.560  -0.470  1.00  0.00            
+ATOM    264  HG1 GLU    16      29.350  30.110   0.370  1.00  0.00            
+ATOM    265  HG2 GLU    16      27.860  29.740  -0.490  1.00  0.00            
+ATOM    266  CD  GLU    16      29.560  30.070  -1.760  1.00  0.00            
+ATOM    267  OE1 GLU    16      30.800  30.060  -1.890  1.00  0.00            
+ATOM    268  OE2 GLU    16      28.820  30.510  -2.670  1.00  0.00            
+ATOM    269  C   GLU    16      28.580  25.940   0.900  1.00  0.00            
+ATOM    270  O   GLU    16      28.190  25.290  -0.070  1.00  0.00            
+ATOM    271  N   VAL    17      29.100  25.350   1.980  1.00  0.00            
+ATOM    272  H   VAL    17      29.340  25.930   2.760  1.00  0.00            
+ATOM    273  CA  VAL    17      29.180  23.910   2.170  1.00  0.00            
+ATOM    274  HA  VAL    17      29.190  23.440   1.190  1.00  0.00            
+ATOM    275  CB  VAL    17      30.480  23.480   2.860  1.00  0.00            
+ATOM    276  HB  VAL    17      30.470  22.390   2.920  1.00  0.00            
+ATOM    277  CG1 VAL    17      31.690  23.880   2.030  1.00  0.00            
+ATOM    278 1HG1 VAL    17      32.600  23.500   2.510  1.00  0.00            
+ATOM    279 2HG1 VAL    17      31.620  23.450   1.030  1.00  0.00            
+ATOM    280 3HG1 VAL    17      31.760  24.970   1.950  1.00  0.00            
+ATOM    281  CG2 VAL    17      30.640  24.030   4.270  1.00  0.00            
+ATOM    282 1HG2 VAL    17      31.550  23.620   4.720  1.00  0.00            
+ATOM    283 2HG2 VAL    17      30.730  25.120   4.250  1.00  0.00            
+ATOM    284 3HG2 VAL    17      29.800  23.730   4.890  1.00  0.00            
+ATOM    285  C   VAL    17      27.950  23.380   2.880  1.00  0.00            
+ATOM    286  O   VAL    17      27.210  24.110   3.540  1.00  0.00            
+ATOM    287  N   GLU    18      27.690  22.080   2.740  1.00  0.00            
+ATOM    288  H   GLU    18      28.340  21.510   2.200  1.00  0.00            
+ATOM    289  CA  GLU    18      26.530  21.410   3.290  1.00  0.00            
+ATOM    290  HA  GLU    18      25.660  21.960   2.930  1.00  0.00            
+ATOM    291  CB  GLU    18      26.410  19.990   2.760  1.00  0.00            
+ATOM    292  HB1 GLU    18      26.440  20.030   1.670  1.00  0.00            
+ATOM    293  HB2 GLU    18      25.440  19.600   3.070  1.00  0.00            
+ATOM    294  CG  GLU    18      27.500  19.030   3.250  1.00  0.00            
+ATOM    295  HG1 GLU    18      27.430  18.920   4.330  1.00  0.00            
+ATOM    296  HG2 GLU    18      28.480  19.460   3.020  1.00  0.00            
+ATOM    297  CD  GLU    18      27.370  17.660   2.610  1.00  0.00            
+ATOM    298  OE1 GLU    18      28.280  17.260   1.850  1.00  0.00            
+ATOM    299  OE2 GLU    18      26.380  16.950   2.870  1.00  0.00            
+ATOM    300  C   GLU    18      26.500  21.430   4.820  1.00  0.00            
+ATOM    301  O   GLU    18      27.540  21.260   5.460  1.00  0.00            
+ATOM    302  N   PRO    19      25.320  21.490   5.450  1.00  0.00            
+ATOM    303  CD  PRO    19      24.090  22.010   4.880  1.00  0.00            
+ATOM    304  HD1 PRO    19      23.600  21.240   4.290  1.00  0.00            
+ATOM    305  HD2 PRO    19      24.260  22.900   4.280  1.00  0.00            
+ATOM    306  CG  PRO    19      23.210  22.380   6.070  1.00  0.00            
+ATOM    307  HG1 PRO    19      22.150  22.260   5.840  1.00  0.00            
+ATOM    308  HG2 PRO    19      23.420  23.390   6.400  1.00  0.00            
+ATOM    309  CB  PRO    19      23.650  21.380   7.140  1.00  0.00            
+ATOM    310  HB1 PRO    19      23.080  20.460   7.030  1.00  0.00            
+ATOM    311  HB2 PRO    19      23.520  21.780   8.150  1.00  0.00            
+ATOM    312  CA  PRO    19      25.130  21.140   6.850  1.00  0.00            
+ATOM    313  HA  PRO    19      25.740  21.810   7.450  1.00  0.00            
+ATOM    314  C   PRO    19      25.550  19.700   7.110  1.00  0.00            
+ATOM    315  O   PRO    19      24.940  18.770   6.590  1.00  0.00            
+ATOM    316  N   SER    20      26.590  19.550   7.940  1.00  0.00            
+ATOM    317  H   SER    20      27.010  20.430   8.210  1.00  0.00            
+ATOM    318  CA  SER    20      27.140  18.380   8.580  1.00  0.00            
+ATOM    319  HA  SER    20      26.460  18.060   9.370  1.00  0.00            
+ATOM    320  CB  SER    20      27.350  17.210   7.620  1.00  0.00            
+ATOM    321  HB1 SER    20      28.170  16.570   7.950  1.00  0.00            
+ATOM    322  HB2 SER    20      27.600  17.590   6.630  1.00  0.00            
+ATOM    323  OG  SER    20      26.210  16.390   7.580  1.00  0.00            
+ATOM    324  HG  SER    20      26.320  15.780   6.840  1.00  0.00            
+ATOM    325  C   SER    20      28.460  18.710   9.270  1.00  0.00            
+ATOM    326  O   SER    20      29.220  17.810   9.630  1.00  0.00            
+ATOM    327  N   ASP    21      28.800  19.990   9.440  1.00  0.00            
+ATOM    328  H   ASP    21      28.130  20.720   9.240  1.00  0.00            
+ATOM    329  CA  ASP    21      30.060  20.460   9.970  1.00  0.00            
+ATOM    330  HA  ASP    21      30.460  19.730  10.670  1.00  0.00            
+ATOM    331  CB  ASP    21      31.090  20.630   8.850  1.00  0.00            
+ATOM    332  HB1 ASP    21      31.270  19.650   8.420  1.00  0.00            
+ATOM    333  HB2 ASP    21      32.040  20.950   9.300  1.00  0.00            
+ATOM    334  CG  ASP    21      30.770  21.580   7.710  1.00  0.00            
+ATOM    335  OD1 ASP    21      29.750  22.310   7.740  1.00  0.00            
+ATOM    336  OD2 ASP    21      31.590  21.630   6.770  1.00  0.00            
+ATOM    337  C   ASP    21      29.870  21.760  10.750  1.00  0.00            
+ATOM    338  O   ASP    21      28.810  22.380  10.730  1.00  0.00            
+ATOM    339  N   THR    22      30.920  22.160  11.480  1.00  0.00            
+ATOM    340  H   THR    22      31.750  21.580  11.490  1.00  0.00            
+ATOM    341  CA  THR    22      31.010  23.410  12.200  1.00  0.00            
+ATOM    342  HA  THR    22      30.100  23.990  12.020  1.00  0.00            
+ATOM    343  CB  THR    22      31.110  23.200  13.710  1.00  0.00            
+ATOM    344  HB  THR    22      31.380  24.140  14.180  1.00  0.00            
+ATOM    345  CG2 THR    22      29.770  22.740  14.290  1.00  0.00            
+ATOM    346 1HG2 THR    22      29.850  22.620  15.370  1.00  0.00            
+ATOM    347 2HG2 THR    22      29.010  23.490  14.070  1.00  0.00            
+ATOM    348 3HG2 THR    22      29.470  21.800  13.840  1.00  0.00            
+ATOM    349  OG1 THR    22      32.070  22.220  14.040  1.00  0.00            
+ATOM    350  HG1 THR    22      32.100  22.170  15.000  1.00  0.00            
+ATOM    351  C   THR    22      32.170  24.250  11.680  1.00  0.00            
+ATOM    352  O   THR    22      33.240  23.730  11.340  1.00  0.00            
+ATOM    353  N   ILE    23      31.940  25.560  11.590  1.00  0.00            
+ATOM    354  H   ILE    23      31.040  25.910  11.880  1.00  0.00            
+ATOM    355  CA  ILE    23      32.870  26.510  11.000  1.00  0.00            
+ATOM    356  HA  ILE    23      33.240  26.070  10.080  1.00  0.00            
+ATOM    357  CB  ILE    23      32.160  27.810  10.620  1.00  0.00            
+ATOM    358  HB  ILE    23      31.890  28.350  11.530  1.00  0.00            
+ATOM    359  CG2 ILE    23      33.090  28.700   9.800  1.00  0.00            
+ATOM    360 1HG2 ILE    23      32.580  29.630   9.560  1.00  0.00            
+ATOM    361 2HG2 ILE    23      33.970  28.970  10.380  1.00  0.00            
+ATOM    362 3HG2 ILE    23      33.390  28.210   8.880  1.00  0.00            
+ATOM    363  CG1 ILE    23      30.900  27.560   9.800  1.00  0.00            
+ATOM    364 1HG1 ILE    23      30.990  26.630   9.230  1.00  0.00            
+ATOM    365 2HG1 ILE    23      30.770  28.350   9.060  1.00  0.00            
+ATOM    366  CD  ILE    23      29.620  27.520  10.630  1.00  0.00            
+ATOM    367  HD1 ILE    23      28.760  27.380   9.970  1.00  0.00            
+ATOM    368  HD2 ILE    23      29.630  26.700  11.350  1.00  0.00            
+ATOM    369  HD3 ILE    23      29.500  28.460  11.170  1.00  0.00            
+ATOM    370  C   ILE    23      34.050  26.730  11.930  1.00  0.00            
+ATOM    371  O   ILE    23      33.920  26.850  13.150  1.00  0.00            
+ATOM    372  N   GLU    24      35.240  26.790  11.330  1.00  0.00            
+ATOM    373  H   GLU    24      35.260  26.620  10.330  1.00  0.00            
+ATOM    374  CA  GLU    24      36.520  26.990  11.980  1.00  0.00            
+ATOM    375  HA  GLU    24      36.350  27.390  12.980  1.00  0.00            
+ATOM    376  CB  GLU    24      37.170  25.620  12.120  1.00  0.00            
+ATOM    377  HB1 GLU    24      37.550  25.300  11.150  1.00  0.00            
+ATOM    378  HB2 GLU    24      36.410  24.910  12.430  1.00  0.00            
+ATOM    379  CG  GLU    24      38.290  25.520  13.160  1.00  0.00            
+ATOM    380  HG1 GLU    24      37.900  25.830  14.130  1.00  0.00            
+ATOM    381  HG2 GLU    24      39.110  26.190  12.890  1.00  0.00            
+ATOM    382  CD  GLU    24      38.830  24.100  13.260  1.00  0.00            
+ATOM    383  OE1 GLU    24      39.430  23.600  12.280  1.00  0.00            
+ATOM    384  OE2 GLU    24      38.670  23.460  14.320  1.00  0.00            
+ATOM    385  C   GLU    24      37.370  28.010  11.240  1.00  0.00            
+ATOM    386  O   GLU    24      38.460  28.380  11.680  1.00  0.00            
+ATOM    387  N   ASN    25      36.850  28.560  10.140  1.00  0.00            
+ATOM    388  H   ASN    25      35.920  28.260   9.880  1.00  0.00            
+ATOM    389  CA  ASN    25      37.510  29.510   9.260  1.00  0.00            
+ATOM    390  HA  ASN    25      38.580  29.310   9.270  1.00  0.00            
+ATOM    391  CB  ASN    25      36.980  29.290   7.850  1.00  0.00            
+ATOM    392  HB1 ASN    25      37.480  29.990   7.170  1.00  0.00            
+ATOM    393  HB2 ASN    25      35.910  29.510   7.820  1.00  0.00            
+ATOM    394  CG  ASN    25      37.210  27.890   7.290  1.00  0.00            
+ATOM    395  OD1 ASN    25      38.010  27.100   7.770  1.00  0.00            
+ATOM    396  ND2 ASN    25      36.480  27.530   6.230  1.00  0.00            
+ATOM    397 1HD2 ASN    25      35.820  28.170   5.820  1.00  0.00            
+ATOM    398 2HD2 ASN    25      36.620  26.600   5.860  1.00  0.00            
+ATOM    399  C   ASN    25      37.330  30.950   9.720  1.00  0.00            
+ATOM    400  O   ASN    25      38.090  31.830   9.340  1.00  0.00            
+ATOM    401  N   VAL    26      36.360  31.190  10.620  1.00  0.00            
+ATOM    402  H   VAL    26      35.760  30.410  10.860  1.00  0.00            
+ATOM    403  CA  VAL    26      36.150  32.440  11.330  1.00  0.00            
+ATOM    404  HA  VAL    26      36.510  33.260  10.710  1.00  0.00            
+ATOM    405  CB  VAL    26      34.650  32.680  11.550  1.00  0.00            
+ATOM    406  HB  VAL    26      34.530  33.640  12.060  1.00  0.00            
+ATOM    407  CG1 VAL    26      33.920  32.760  10.220  1.00  0.00            
+ATOM    408 1HG1 VAL    26      32.870  33.000  10.390  1.00  0.00            
+ATOM    409 2HG1 VAL    26      34.360  33.540   9.600  1.00  0.00            
+ATOM    410 3HG1 VAL    26      33.980  31.810   9.680  1.00  0.00            
+ATOM    411  CG2 VAL    26      34.000  31.610  12.420  1.00  0.00            
+ATOM    412 1HG2 VAL    26      32.940  31.830  12.530  1.00  0.00            
+ATOM    413 2HG2 VAL    26      34.090  30.620  11.970  1.00  0.00            
+ATOM    414 3HG2 VAL    26      34.450  31.600  13.410  1.00  0.00            
+ATOM    415  C   VAL    26      36.940  32.510  12.630  1.00  0.00            
+ATOM    416  O   VAL    26      37.140  33.590  13.180  1.00  0.00            
+ATOM    417  N   LYS    27      37.480  31.370  13.070  1.00  0.00            
+ATOM    418  H   LYS    27      37.270  30.530  12.530  1.00  0.00            
+ATOM    419  CA  LYS    27      38.430  31.210  14.160  1.00  0.00            
+ATOM    420  HA  LYS    27      38.260  32.010  14.880  1.00  0.00            
+ATOM    421  CB  LYS    27      38.180  29.880  14.870  1.00  0.00            
+ATOM    422  HB1 LYS    27      38.800  29.860  15.770  1.00  0.00            
+ATOM    423  HB2 LYS    27      38.510  29.070  14.220  1.00  0.00            
+ATOM    424  CG  LYS    27      36.740  29.620  15.290  1.00  0.00            
+ATOM    425  HG1 LYS    27      36.080  29.640  14.420  1.00  0.00            
+ATOM    426  HG2 LYS    27      36.410  30.390  16.000  1.00  0.00            
+ATOM    427  CD  LYS    27      36.630  28.240  15.930  1.00  0.00            
+ATOM    428  HD1 LYS    27      37.260  28.190  16.820  1.00  0.00            
+ATOM    429  HD2 LYS    27      36.990  27.500  15.220  1.00  0.00            
+ATOM    430  CE  LYS    27      35.200  27.850  16.320  1.00  0.00            
+ATOM    431  HE1 LYS    27      35.170  26.770  16.470  1.00  0.00            
+ATOM    432  HE2 LYS    27      34.530  28.080  15.490  1.00  0.00            
+ATOM    433  NZ  LYS    27      34.770  28.530  17.550  1.00  0.00            
+ATOM    434  HZ1 LYS    27      33.830  28.250  17.790  1.00  0.00            
+ATOM    435  HZ2 LYS    27      35.350  28.280  18.330  1.00  0.00            
+ATOM    436  HZ3 LYS    27      34.800  29.530  17.440  1.00  0.00            
+ATOM    437  C   LYS    27      39.870  31.310  13.690  1.00  0.00            
+ATOM    438  O   LYS    27      40.780  31.420  14.520  1.00  0.00            
+ATOM    439  N   ALA    28      40.100  31.330  12.380  1.00  0.00            
+ATOM    440  H   ALA    28      39.290  31.200  11.780  1.00  0.00            
+ATOM    441  CA  ALA    28      41.390  31.380  11.720  1.00  0.00            
+ATOM    442  HA  ALA    28      42.160  31.090  12.440  1.00  0.00            
+ATOM    443  CB  ALA    28      41.380  30.340  10.600  1.00  0.00            
+ATOM    444  HB1 ALA    28      42.370  30.280  10.150  1.00  0.00            
+ATOM    445  HB2 ALA    28      41.120  29.360  11.000  1.00  0.00            
+ATOM    446  HB3 ALA    28      40.660  30.630   9.840  1.00  0.00            
+ATOM    447  C   ALA    28      41.770  32.760  11.200  1.00  0.00            
+ATOM    448  O   ALA    28      42.880  32.950  10.710  1.00  0.00            
+ATOM    449  N   LYS    29      40.860  33.740  11.300  1.00  0.00            
+ATOM    450  H   LYS    29      39.960  33.490  11.680  1.00  0.00            
+ATOM    451  CA  LYS    29      41.070  35.120  10.920  1.00  0.00            
+ATOM    452  HA  LYS    29      42.020  35.210  10.390  1.00  0.00            
+ATOM    453  CB  LYS    29      39.980  35.570   9.950  1.00  0.00            
+ATOM    454  HB1 LYS    29      39.020  35.590  10.450  1.00  0.00            
+ATOM    455  HB2 LYS    29      39.910  34.850   9.130  1.00  0.00            
+ATOM    456  CG  LYS    29      40.280  36.950   9.360  1.00  0.00            
+ATOM    457  HG1 LYS    29      41.210  36.890   8.790  1.00  0.00            
+ATOM    458  HG2 LYS    29      40.410  37.670  10.160  1.00  0.00            
+ATOM    459  CD  LYS    29      39.160  37.420   8.440  1.00  0.00            
+ATOM    460  HD1 LYS    29      38.230  37.460   9.000  1.00  0.00            
+ATOM    461  HD2 LYS    29      39.060  36.730   7.610  1.00  0.00            
+ATOM    462  CE  LYS    29      39.500  38.810   7.910  1.00  0.00            
+ATOM    463  HE1 LYS    29      40.470  38.780   7.420  1.00  0.00            
+ATOM    464  HE2 LYS    29      39.570  39.500   8.750  1.00  0.00            
+ATOM    465  NZ  LYS    29      38.480  39.280   6.950  1.00  0.00            
+ATOM    466  HZ1 LYS    29      38.690  40.220   6.640  1.00  0.00            
+ATOM    467  HZ2 LYS    29      38.450  38.680   6.140  1.00  0.00            
+ATOM    468  HZ3 LYS    29      37.560  39.260   7.370  1.00  0.00            
+ATOM    469  C   LYS    29      41.210  36.010  12.150  1.00  0.00            
+ATOM    470  O   LYS    29      42.320  36.360  12.550  1.00  0.00            
+ATOM    471  N   ILE    30      40.080  36.340  12.780  1.00  0.00            
+ATOM    472  H   ILE    30      39.220  35.970  12.410  1.00  0.00            
+ATOM    473  CA  ILE    30      39.990  37.340  13.830  1.00  0.00            
+ATOM    474  HA  ILE    30      40.770  38.080  13.640  1.00  0.00            
+ATOM    475  CB  ILE    30      38.670  38.090  13.730  1.00  0.00            
+ATOM    476  HB  ILE    30      38.650  38.840  14.530  1.00  0.00            
+ATOM    477  CG2 ILE    30      38.600  38.830  12.400  1.00  0.00            
+ATOM    478 1HG2 ILE    30      37.720  39.480  12.370  1.00  0.00            
+ATOM    479 2HG2 ILE    30      39.480  39.460  12.280  1.00  0.00            
+ATOM    480 3HG2 ILE    30      38.540  38.130  11.570  1.00  0.00            
+ATOM    481  CG1 ILE    30      37.470  37.170  13.930  1.00  0.00            
+ATOM    482 1HG1 ILE    30      37.610  36.590  14.840  1.00  0.00            
+ATOM    483 2HG1 ILE    30      37.400  36.470  13.100  1.00  0.00            
+ATOM    484  CD  ILE    30      36.130  37.900  14.050  1.00  0.00            
+ATOM    485  HD1 ILE    30      35.350  37.170  14.270  1.00  0.00            
+ATOM    486  HD2 ILE    30      36.180  38.620  14.870  1.00  0.00            
+ATOM    487  HD3 ILE    30      35.880  38.410  13.120  1.00  0.00            
+ATOM    488  C   ILE    30      40.280  36.810  15.220  1.00  0.00            
+ATOM    489  O   ILE    30      40.630  37.580  16.120  1.00  0.00            
+ATOM    490  N   GLN    31      40.230  35.490  15.400  1.00  0.00            
+ATOM    491  H   GLN    31      39.920  34.920  14.620  1.00  0.00            
+ATOM    492  CA  GLN    31      40.590  34.810  16.630  1.00  0.00            
+ATOM    493  HA  GLN    31      40.540  35.530  17.450  1.00  0.00            
+ATOM    494  CB  GLN    31      39.580  33.720  16.970  1.00  0.00            
+ATOM    495  HB1 GLN    31      39.730  33.440  18.010  1.00  0.00            
+ATOM    496  HB2 GLN    31      39.760  32.840  16.350  1.00  0.00            
+ATOM    497  CG  GLN    31      38.130  34.180  16.780  1.00  0.00            
+ATOM    498  HG1 GLN    31      37.890  34.190  15.720  1.00  0.00            
+ATOM    499  HG2 GLN    31      38.030  35.200  17.150  1.00  0.00            
+ATOM    500  CD  GLN    31      37.100  33.320  17.490  1.00  0.00            
+ATOM    501  OE1 GLN    31      37.290  32.150  17.800  1.00  0.00            
+ATOM    502  NE2 GLN    31      35.920  33.890  17.790  1.00  0.00            
+ATOM    503 1HE2 GLN    31      35.740  34.850  17.530  1.00  0.00            
+ATOM    504 2HE2 GLN    31      35.250  33.350  18.320  1.00  0.00            
+ATOM    505  C   GLN    31      42.040  34.330  16.600  1.00  0.00            
+ATOM    506  O   GLN    31      42.650  34.130  17.650  1.00  0.00            
+ATOM    507  N   ASP    32      42.650  34.260  15.420  1.00  0.00            
+ATOM    508  H   ASP    32      42.090  34.460  14.600  1.00  0.00            
+ATOM    509  CA  ASP    32      44.070  34.050  15.210  1.00  0.00            
+ATOM    510  HA  ASP    32      44.450  33.410  16.010  1.00  0.00            
+ATOM    511  CB  ASP    32      44.260  33.310  13.880  1.00  0.00            
+ATOM    512  HB1 ASP    32      44.040  34.000  13.070  1.00  0.00            
+ATOM    513  HB2 ASP    32      43.530  32.500  13.840  1.00  0.00            
+ATOM    514  CG  ASP    32      45.640  32.700  13.670  1.00  0.00            
+ATOM    515  OD1 ASP    32      45.960  32.360  12.510  1.00  0.00            
+ATOM    516  OD2 ASP    32      46.400  32.500  14.640  1.00  0.00            
+ATOM    517  C   ASP    32      44.830  35.360  15.260  1.00  0.00            
+ATOM    518  O   ASP    32      45.960  35.410  15.750  1.00  0.00            
+ATOM    519  N   LYS    33      44.200  36.470  14.850  1.00  0.00            
+ATOM    520  H   LYS    33      43.340  36.350  14.340  1.00  0.00            
+ATOM    521  CA  LYS    33      44.650  37.830  15.100  1.00  0.00            
+ATOM    522  HA  LYS    33      45.660  37.940  14.710  1.00  0.00            
+ATOM    523  CB  LYS    33      43.730  38.800  14.380  1.00  0.00            
+ATOM    524  HB1 LYS    33      42.710  38.690  14.760  1.00  0.00            
+ATOM    525  HB2 LYS    33      43.730  38.560  13.320  1.00  0.00            
+ATOM    526  CG  LYS    33      44.140  40.260  14.540  1.00  0.00            
+ATOM    527  HG1 LYS    33      45.170  40.380  14.210  1.00  0.00            
+ATOM    528  HG2 LYS    33      44.070  40.550  15.600  1.00  0.00            
+ATOM    529  CD  LYS    33      43.240  41.180  13.730  1.00  0.00            
+ATOM    530  HD1 LYS    33      42.210  41.060  14.070  1.00  0.00            
+ATOM    531  HD2 LYS    33      43.300  40.910  12.680  1.00  0.00            
+ATOM    532  CE  LYS    33      43.660  42.640  13.900  1.00  0.00            
+ATOM    533  HE1 LYS    33      44.700  42.740  13.600  1.00  0.00            
+ATOM    534  HE2 LYS    33      43.590  42.900  14.950  1.00  0.00            
+ATOM    535  NZ  LYS    33      42.820  43.540  13.100  1.00  0.00            
+ATOM    536  HZ1 LYS    33      43.110  44.500  13.220  1.00  0.00            
+ATOM    537  HZ2 LYS    33      42.880  43.320  12.120  1.00  0.00            
+ATOM    538  HZ3 LYS    33      41.850  43.480  13.370  1.00  0.00            
+ATOM    539  C   LYS    33      44.720  38.140  16.590  1.00  0.00            
+ATOM    540  O   LYS    33      45.720  38.700  17.060  1.00  0.00            
+ATOM    541  N   GLU    34      43.700  37.740  17.360  1.00  0.00            
+ATOM    542  H   GLU    34      42.880  37.380  16.900  1.00  0.00            
+ATOM    543  CA  GLU    34      43.720  37.790  18.810  1.00  0.00            
+ATOM    544  HA  GLU    34      43.960  38.810  19.120  1.00  0.00            
+ATOM    545  CB  GLU    34      42.330  37.440  19.330  1.00  0.00            
+ATOM    546  HB1 GLU    34      42.080  36.430  19.020  1.00  0.00            
+ATOM    547  HB2 GLU    34      41.600  38.120  18.880  1.00  0.00            
+ATOM    548  CG  GLU    34      42.200  37.520  20.850  1.00  0.00            
+ATOM    549  HG1 GLU    34      42.850  36.770  21.300  1.00  0.00            
+ATOM    550  HG2 GLU    34      41.180  37.240  21.120  1.00  0.00            
+ATOM    551  CD  GLU    34      42.510  38.900  21.410  1.00  0.00            
+ATOM    552  OE1 GLU    34      43.430  39.020  22.250  1.00  0.00            
+ATOM    553  OE2 GLU    34      41.850  39.880  21.030  1.00  0.00            
+ATOM    554  C   GLU    34      44.780  36.870  19.390  1.00  0.00            
+ATOM    555  O   GLU    34      45.480  37.240  20.330  1.00  0.00            
+ATOM    556  N   GLY    35      44.960  35.680  18.800  1.00  0.00            
+ATOM    557  H   GLY    35      44.330  35.430  18.050  1.00  0.00            
+ATOM    558  CA  GLY    35      45.970  34.710  19.170  1.00  0.00            
+ATOM    559  HA1 GLY    35      46.820  35.220  19.610  1.00  0.00            
+ATOM    560  HA2 GLY    35      46.300  34.200  18.270  1.00  0.00            
+ATOM    561  C   GLY    35      45.480  33.650  20.150  1.00  0.00            
+ATOM    562  O   GLY    35      46.290  32.880  20.660  1.00  0.00            
+ATOM    563  N   ILE    36      44.170  33.590  20.410  1.00  0.00            
+ATOM    564  H   ILE    36      43.560  34.210  19.900  1.00  0.00            
+ATOM    565  CA  ILE    36      43.550  32.540  21.210  1.00  0.00            
+ATOM    566  HA  ILE    36      44.200  32.380  22.070  1.00  0.00            
+ATOM    567  CB  ILE    36      42.190  32.960  21.750  1.00  0.00            
+ATOM    568  HB  ILE    36      41.730  32.070  22.180  1.00  0.00            
+ATOM    569  CG2 ILE    36      42.380  33.950  22.890  1.00  0.00            
+ATOM    570 1HG2 ILE    36      41.420  34.200  23.340  1.00  0.00            
+ATOM    571 2HG2 ILE    36      43.010  33.510  23.670  1.00  0.00            
+ATOM    572 3HG2 ILE    36      42.860  34.860  22.530  1.00  0.00            
+ATOM    573  CG1 ILE    36      41.230  33.490  20.680  1.00  0.00            
+ATOM    574 1HG1 ILE    36      41.210  32.780  19.850  1.00  0.00            
+ATOM    575 2HG1 ILE    36      41.590  34.450  20.310  1.00  0.00            
+ATOM    576  CD  ILE    36      39.790  33.650  21.170  1.00  0.00            
+ATOM    577  HD1 ILE    36      39.160  33.920  20.320  1.00  0.00            
+ATOM    578  HD2 ILE    36      39.440  32.710  21.590  1.00  0.00            
+ATOM    579  HD3 ILE    36      39.720  34.440  21.910  1.00  0.00            
+ATOM    580  C   ILE    36      43.450  31.230  20.430  1.00  0.00            
+ATOM    581  O   ILE    36      43.250  31.240  19.210  1.00  0.00            
+ATOM    582  N   PRO    37      43.540  30.090  21.120  1.00  0.00            
+ATOM    583  CD  PRO    37      44.150  29.890  22.420  1.00  0.00            
+ATOM    584  HD1 PRO    37      43.450  30.220  23.190  1.00  0.00            
+ATOM    585  HD2 PRO    37      45.080  30.460  22.490  1.00  0.00            
+ATOM    586  CG  PRO    37      44.430  28.400  22.530  1.00  0.00            
+ATOM    587  HG1 PRO    37      44.380  28.070  23.570  1.00  0.00            
+ATOM    588  HG2 PRO    37      45.420  28.190  22.100  1.00  0.00            
+ATOM    589  CB  PRO    37      43.340  27.780  21.660  1.00  0.00            
+ATOM    590  HB1 PRO    37      42.430  27.690  22.250  1.00  0.00            
+ATOM    591  HB2 PRO    37      43.650  26.810  21.270  1.00  0.00            
+ATOM    592  CA  PRO    37      43.160  28.810  20.550  1.00  0.00            
+ATOM    593  HA  PRO    37      43.850  28.580  19.740  1.00  0.00            
+ATOM    594  C   PRO    37      41.720  28.780  20.050  1.00  0.00            
+ATOM    595  O   PRO    37      40.860  29.430  20.660  1.00  0.00            
+ATOM    596  N   PRO    38      41.350  28.070  18.980  1.00  0.00            
+ATOM    597  CD  PRO    38      42.280  27.370  18.110  1.00  0.00            
+ATOM    598  HD1 PRO    38      42.480  26.360  18.480  1.00  0.00            
+ATOM    599  HD2 PRO    38      43.220  27.900  17.940  1.00  0.00            
+ATOM    600  CG  PRO    38      41.580  27.270  16.760  1.00  0.00            
+ATOM    601  HG1 PRO    38      41.880  26.400  16.180  1.00  0.00            
+ATOM    602  HG2 PRO    38      41.700  28.180  16.190  1.00  0.00            
+ATOM    603  CB  PRO    38      40.110  27.140  17.180  1.00  0.00            
+ATOM    604  HB1 PRO    38      39.880  26.110  17.410  1.00  0.00            
+ATOM    605  HB2 PRO    38      39.430  27.520  16.420  1.00  0.00            
+ATOM    606  CA  PRO    38      40.010  27.980  18.450  1.00  0.00            
+ATOM    607  HA  PRO    38      39.700  29.000  18.200  1.00  0.00            
+ATOM    608  C   PRO    38      39.010  27.410  19.450  1.00  0.00            
+ATOM    609  O   PRO    38      37.850  27.790  19.440  1.00  0.00            
+ATOM    610  N   ASP    39      39.420  26.420  20.260  1.00  0.00            
+ATOM    611  H   ASP    39      40.410  26.200  20.270  1.00  0.00            
+ATOM    612  CA  ASP    39      38.580  25.630  21.140  1.00  0.00            
+ATOM    613  HA  ASP    39      37.580  25.630  20.700  1.00  0.00            
+ATOM    614  CB  ASP    39      39.040  24.180  21.140  1.00  0.00            
+ATOM    615  HB1 ASP    39      38.910  23.790  20.130  1.00  0.00            
+ATOM    616  HB2 ASP    39      38.370  23.600  21.780  1.00  0.00            
+ATOM    617  CG  ASP    39      40.490  23.920  21.550  1.00  0.00            
+ATOM    618  OD1 ASP    39      41.290  24.870  21.700  1.00  0.00            
+ATOM    619  OD2 ASP    39      40.840  22.730  21.690  1.00  0.00            
+ATOM    620  C   ASP    39      38.420  26.230  22.530  1.00  0.00            
+ATOM    621  O   ASP    39      38.480  25.530  23.540  1.00  0.00            
+ATOM    622  N   GLN    40      38.180  27.550  22.570  1.00  0.00            
+ATOM    623  H   GLN    40      38.210  28.030  21.690  1.00  0.00            
+ATOM    624  CA  GLN    40      37.760  28.280  23.750  1.00  0.00            
+ATOM    625  HA  GLN    40      37.520  27.580  24.560  1.00  0.00            
+ATOM    626  CB  GLN    40      38.870  29.210  24.230  1.00  0.00            
+ATOM    627  HB1 GLN    40      38.550  29.650  25.170  1.00  0.00            
+ATOM    628  HB2 GLN    40      38.980  30.010  23.500  1.00  0.00            
+ATOM    629  CG  GLN    40      40.230  28.550  24.430  1.00  0.00            
+ATOM    630  HG1 GLN    40      40.640  28.280  23.460  1.00  0.00            
+ATOM    631  HG2 GLN    40      40.110  27.650  25.030  1.00  0.00            
+ATOM    632  CD  GLN    40      41.200  29.490  25.140  1.00  0.00            
+ATOM    633  OE1 GLN    40      41.860  29.130  26.110  1.00  0.00            
+ATOM    634  NE2 GLN    40      41.330  30.740  24.690  1.00  0.00            
+ATOM    635 1HE2 GLN    40      40.770  31.060  23.910  1.00  0.00            
+ATOM    636 2HE2 GLN    40      41.960  31.360  25.180  1.00  0.00            
+ATOM    637  C   GLN    40      36.510  29.120  23.500  1.00  0.00            
+ATOM    638  O   GLN    40      35.850  29.540  24.440  1.00  0.00            
+ATOM    639  N   GLN    41      36.200  29.350  22.220  1.00  0.00            
+ATOM    640  H   GLN    41      36.780  28.940  21.510  1.00  0.00            
+ATOM    641  CA  GLN    41      35.010  30.040  21.750  1.00  0.00            
+ATOM    642  HA  GLN    41      34.500  30.510  22.590  1.00  0.00            
+ATOM    643  CB  GLN    41      35.370  31.110  20.730  1.00  0.00            
+ATOM    644  HB1 GLN    41      34.480  31.720  20.550  1.00  0.00            
+ATOM    645  HB2 GLN    41      35.630  30.640  19.780  1.00  0.00            
+ATOM    646  CG  GLN    41      36.520  32.030  21.120  1.00  0.00            
+ATOM    647  HG1 GLN    41      36.510  32.910  20.490  1.00  0.00            
+ATOM    648  HG2 GLN    41      37.460  31.500  20.950  1.00  0.00            
+ATOM    649  CD  GLN    41      36.460  32.470  22.580  1.00  0.00            
+ATOM    650  OE1 GLN    41      37.300  32.120  23.410  1.00  0.00            
+ATOM    651  NE2 GLN    41      35.420  33.210  22.960  1.00  0.00            
+ATOM    652 1HE2 GLN    41      34.750  33.510  22.270  1.00  0.00            
+ATOM    653 2HE2 GLN    41      35.330  33.430  23.940  1.00  0.00            
+ATOM    654  C   GLN    41      34.090  28.990  21.140  1.00  0.00            
+ATOM    655  O   GLN    41      34.520  28.180  20.320  1.00  0.00            
+ATOM    656  N   ARG    42      32.810  29.000  21.530  1.00  0.00            
+ATOM    657  H   ARG    42      32.500  29.730  22.160  1.00  0.00            
+ATOM    658  CA  ARG    42      31.830  28.010  21.120  1.00  0.00            
+ATOM    659  HA  ARG    42      32.300  27.270  20.470  1.00  0.00            
+ATOM    660  CB  ARG    42      31.270  27.280  22.340  1.00  0.00            
+ATOM    661  HB1 ARG    42      30.550  26.530  21.990  1.00  0.00            
+ATOM    662  HB2 ARG    42      30.730  28.000  22.950  1.00  0.00            
+ATOM    663  CG  ARG    42      32.310  26.590  23.220  1.00  0.00            
+ATOM    664  HG1 ARG    42      31.790  26.120  24.050  1.00  0.00            
+ATOM    665  HG2 ARG    42      32.980  27.340  23.630  1.00  0.00            
+ATOM    666  CD  ARG    42      33.130  25.530  22.490  1.00  0.00            
+ATOM    667  HD1 ARG    42      33.620  25.990  21.630  1.00  0.00            
+ATOM    668  HD2 ARG    42      32.460  24.750  22.140  1.00  0.00            
+ATOM    669  NE  ARG    42      34.160  24.950  23.350  1.00  0.00            
+ATOM    670  HE  ARG    42      34.120  25.170  24.340  1.00  0.00            
+ATOM    671  CZ  ARG    42      35.140  24.130  22.970  1.00  0.00            
+ATOM    672  NH1 ARG    42      35.290  23.760  21.690  1.00  0.00            
+ATOM    673 1HH1 ARG    42      34.630  24.090  21.000  1.00  0.00            
+ATOM    674 2HH1 ARG    42      36.010  23.100  21.430  1.00  0.00            
+ATOM    675  NH2 ARG    42      36.010  23.650  23.860  1.00  0.00            
+ATOM    676 1HH2 ARG    42      35.970  23.940  24.820  1.00  0.00            
+ATOM    677 2HH2 ARG    42      36.790  23.070  23.550  1.00  0.00            
+ATOM    678  C   ARG    42      30.730  28.670  20.300  1.00  0.00            
+ATOM    679  O   ARG    42      30.290  29.770  20.610  1.00  0.00            
+ATOM    680  N   LEU    43      30.290  27.950  19.260  1.00  0.00            
+ATOM    681  H   LEU    43      30.720  27.060  19.070  1.00  0.00            
+ATOM    682  CA  LEU    43      29.120  28.320  18.490  1.00  0.00            
+ATOM    683  HA  LEU    43      29.230  29.350  18.140  1.00  0.00            
+ATOM    684  CB  LEU    43      28.960  27.410  17.280  1.00  0.00            
+ATOM    685  HB1 LEU    43      27.930  27.480  16.940  1.00  0.00            
+ATOM    686  HB2 LEU    43      29.130  26.370  17.580  1.00  0.00            
+ATOM    687  CG  LEU    43      29.850  27.740  16.070  1.00  0.00            
+ATOM    688  HG  LEU    43      29.550  28.710  15.680  1.00  0.00            
+ATOM    689  CD1 LEU    43      31.340  27.770  16.360  1.00  0.00            
+ATOM    690 1HD1 LEU    43      31.890  27.940  15.430  1.00  0.00            
+ATOM    691 2HD1 LEU    43      31.570  28.600  17.040  1.00  0.00            
+ATOM    692 3HD1 LEU    43      31.660  26.830  16.800  1.00  0.00            
+ATOM    693  CD2 LEU    43      29.620  26.680  15.000  1.00  0.00            
+ATOM    694 1HD2 LEU    43      30.200  26.920  14.110  1.00  0.00            
+ATOM    695 2HD2 LEU    43      29.910  25.700  15.370  1.00  0.00            
+ATOM    696 3HD2 LEU    43      28.560  26.650  14.730  1.00  0.00            
+ATOM    697  C   LEU    43      27.890  28.260  19.390  1.00  0.00            
+ATOM    698  O   LEU    43      27.770  27.380  20.250  1.00  0.00            
+ATOM    699  N   ILE    44      26.980  29.210  19.180  1.00  0.00            
+ATOM    700  H   ILE    44      27.210  29.930  18.510  1.00  0.00            
+ATOM    701  CA  ILE    44      25.760  29.390  19.950  1.00  0.00            
+ATOM    702  HA  ILE    44      25.760  28.710  20.800  1.00  0.00            
+ATOM    703  CB  ILE    44      25.670  30.810  20.500  1.00  0.00            
+ATOM    704  HB  ILE    44      25.660  31.500  19.650  1.00  0.00            
+ATOM    705  CG2 ILE    44      24.370  30.990  21.280  1.00  0.00            
+ATOM    706 1HG2 ILE    44      24.280  32.010  21.650  1.00  0.00            
+ATOM    707 2HG2 ILE    44      23.510  30.810  20.640  1.00  0.00            
+ATOM    708 3HG2 ILE    44      24.350  30.300  22.130  1.00  0.00            
+ATOM    709  CG1 ILE    44      26.860  31.160  21.390  1.00  0.00            
+ATOM    710 1HG1 ILE    44      27.790  30.860  20.900  1.00  0.00            
+ATOM    711 2HG1 ILE    44      26.790  30.600  22.320  1.00  0.00            
+ATOM    712  CD  ILE    44      27.010  32.640  21.700  1.00  0.00            
+ATOM    713  HD1 ILE    44      27.920  32.800  22.270  1.00  0.00            
+ATOM    714  HD2 ILE    44      27.090  33.210  20.770  1.00  0.00            
+ATOM    715  HD3 ILE    44      26.160  33.010  22.280  1.00  0.00            
+ATOM    716  C   ILE    44      24.590  29.040  19.050  1.00  0.00            
+ATOM    717  O   ILE    44      24.410  29.640  17.990  1.00  0.00            
+ATOM    718  N   PHE    45      23.760  28.090  19.490  1.00  0.00            
+ATOM    719  H   PHE    45      23.980  27.650  20.370  1.00  0.00            
+ATOM    720  CA  PHE    45      22.480  27.780  18.900  1.00  0.00            
+ATOM    721  HA  PHE    45      22.160  28.610  18.270  1.00  0.00            
+ATOM    722  CB  PHE    45      22.580  26.550  18.000  1.00  0.00            
+ATOM    723  HB1 PHE    45      22.890  25.690  18.600  1.00  0.00            
+ATOM    724  HB2 PHE    45      23.360  26.720  17.250  1.00  0.00            
+ATOM    725  CG  PHE    45      21.300  26.220  17.270  1.00  0.00            
+ATOM    726  CD1 PHE    45      20.580  25.060  17.570  1.00  0.00            
+ATOM    727  HD1 PHE    45      20.940  24.370  18.330  1.00  0.00            
+ATOM    728  CE1 PHE    45      19.380  24.770  16.900  1.00  0.00            
+ATOM    729  HE1 PHE    45      18.840  23.870  17.130  1.00  0.00            
+ATOM    730  CZ  PHE    45      18.890  25.660  15.940  1.00  0.00            
+ATOM    731  HZ  PHE    45      17.970  25.440  15.420  1.00  0.00            
+ATOM    732  CE2 PHE    45      19.600  26.830  15.640  1.00  0.00            
+ATOM    733  HE2 PHE    45      19.230  27.510  14.890  1.00  0.00            
+ATOM    734  CD2 PHE    45      20.810  27.100  16.300  1.00  0.00            
+ATOM    735  HD2 PHE    45      21.360  28.000  16.050  1.00  0.00            
+ATOM    736  C   PHE    45      21.440  27.610  20.000  1.00  0.00            
+ATOM    737  O   PHE    45      21.730  27.030  21.050  1.00  0.00            
+ATOM    738  N   ALA    46      20.250  28.170  19.810  1.00  0.00            
+ATOM    739  H   ALA    46      20.090  28.650  18.930  1.00  0.00            
+ATOM    740  CA  ALA    46      19.180  28.240  20.790  1.00  0.00            
+ATOM    741  HA  ALA    46      18.370  28.790  20.310  1.00  0.00            
+ATOM    742  CB  ALA    46      18.630  26.830  21.040  1.00  0.00            
+ATOM    743  HB1 ALA    46      17.730  26.890  21.650  1.00  0.00            
+ATOM    744  HB2 ALA    46      18.390  26.350  20.100  1.00  0.00            
+ATOM    745  HB3 ALA    46      19.370  26.230  21.580  1.00  0.00            
+ATOM    746  C   ALA    46      19.500  29.030  22.040  1.00  0.00            
+ATOM    747  O   ALA    46      18.880  28.820  23.090  1.00  0.00            
+ATOM    748  N   GLY    47      20.460  29.960  21.980  1.00  0.00            
+ATOM    749  H   GLY    47      20.910  30.110  21.090  1.00  0.00            
+ATOM    750  CA  GLY    47      20.900  30.750  23.110  1.00  0.00            
+ATOM    751  HA1 GLY    47      20.030  31.160  23.640  1.00  0.00            
+ATOM    752  HA2 GLY    47      21.500  31.580  22.750  1.00  0.00            
+ATOM    753  C   GLY    47      21.750  29.980  24.120  1.00  0.00            
+ATOM    754  O   GLY    47      21.860  30.410  25.270  1.00  0.00            
+ATOM    755  N   LYS    48      22.340  28.860  23.700  1.00  0.00            
+ATOM    756  H   LYS    48      22.170  28.580  22.750  1.00  0.00            
+ATOM    757  CA  LYS    48      23.230  28.020  24.480  1.00  0.00            
+ATOM    758  HA  LYS    48      23.560  28.550  25.370  1.00  0.00            
+ATOM    759  CB  LYS    48      22.500  26.750  24.920  1.00  0.00            
+ATOM    760  HB1 LYS    48      23.210  26.110  25.440  1.00  0.00            
+ATOM    761  HB2 LYS    48      22.140  26.220  24.040  1.00  0.00            
+ATOM    762  CG  LYS    48      21.320  27.010  25.850  1.00  0.00            
+ATOM    763  HG1 LYS    48      20.550  27.590  25.330  1.00  0.00            
+ATOM    764  HG2 LYS    48      21.670  27.600  26.710  1.00  0.00            
+ATOM    765  CD  LYS    48      20.700  25.710  26.350  1.00  0.00            
+ATOM    766  HD1 LYS    48      21.450  25.110  26.850  1.00  0.00            
+ATOM    767  HD2 LYS    48      20.340  25.150  25.490  1.00  0.00            
+ATOM    768  CE  LYS    48      19.520  25.930  27.290  1.00  0.00            
+ATOM    769  HE1 LYS    48      19.060  24.970  27.490  1.00  0.00            
+ATOM    770  HE2 LYS    48      18.780  26.560  26.800  1.00  0.00            
+ATOM    771  NZ  LYS    48      19.920  26.550  28.570  1.00  0.00            
+ATOM    772  HZ1 LYS    48      19.120  26.660  29.180  1.00  0.00            
+ATOM    773  HZ2 LYS    48      20.600  25.970  29.060  1.00  0.00            
+ATOM    774  HZ3 LYS    48      20.330  27.460  28.430  1.00  0.00            
+ATOM    775  C   LYS    48      24.460  27.680  23.660  1.00  0.00            
+ATOM    776  O   LYS    48      24.360  27.370  22.470  1.00  0.00            
+ATOM    777  N   GLN    49      25.640  27.730  24.280  1.00  0.00            
+ATOM    778  H   GLN    49      25.660  28.010  25.260  1.00  0.00            
+ATOM    779  CA  GLN    49      26.870  27.210  23.700  1.00  0.00            
+ATOM    780  HA  GLN    49      26.990  27.650  22.710  1.00  0.00            
+ATOM    781  CB  GLN    49      28.070  27.610  24.550  1.00  0.00            
+ATOM    782  HB1 GLN    49      28.950  27.080  24.190  1.00  0.00            
+ATOM    783  HB2 GLN    49      27.900  27.300  25.580  1.00  0.00            
+ATOM    784  CG  GLN    49      28.350  29.110  24.500  1.00  0.00            
+ATOM    785  HG1 GLN    49      27.510  29.660  24.920  1.00  0.00            
+ATOM    786  HG2 GLN    49      28.490  29.410  23.460  1.00  0.00            
+ATOM    787  CD  GLN    49      29.610  29.490  25.280  1.00  0.00            
+ATOM    788  OE1 GLN    49      30.600  29.970  24.730  1.00  0.00            
+ATOM    789  NE2 GLN    49      29.630  29.290  26.600  1.00  0.00            
+ATOM    790 1HE2 GLN    49      28.840  28.880  27.070  1.00  0.00            
+ATOM    791 2HE2 GLN    49      30.470  29.540  27.100  1.00  0.00            
+ATOM    792  C   GLN    49      26.790  25.700  23.540  1.00  0.00            
+ATOM    793  O   GLN    49      26.090  25.030  24.300  1.00  0.00            
+ATOM    794  N   LEU    50      27.500  25.150  22.560  1.00  0.00            
+ATOM    795  H   LEU    50      28.000  25.770  21.930  1.00  0.00            
+ATOM    796  CA  LEU    50      27.510  23.730  22.280  1.00  0.00            
+ATOM    797  HA  LEU    50      26.470  23.440  22.110  1.00  0.00            
+ATOM    798  CB  LEU    50      28.260  23.450  20.980  1.00  0.00            
+ATOM    799  HB1 LEU    50      27.820  24.090  20.210  1.00  0.00            
+ATOM    800  HB2 LEU    50      28.050  22.420  20.680  1.00  0.00            
+ATOM    801  CG  LEU    50      29.770  23.660  21.030  1.00  0.00            
+ATOM    802  HG  LEU    50      30.020  24.350  21.840  1.00  0.00            
+ATOM    803  CD1 LEU    50      30.540  22.370  21.240  1.00  0.00            
+ATOM    804 1HD1 LEU    50      31.610  22.570  21.260  1.00  0.00            
+ATOM    805 2HD1 LEU    50      30.270  21.910  22.190  1.00  0.00            
+ATOM    806 3HD1 LEU    50      30.330  21.660  20.430  1.00  0.00            
+ATOM    807  CD2 LEU    50      30.260  24.290  19.730  1.00  0.00            
+ATOM    808 1HD2 LEU    50      31.340  24.460  19.780  1.00  0.00            
+ATOM    809 2HD2 LEU    50      30.030  23.640  18.890  1.00  0.00            
+ATOM    810 3HD2 LEU    50      29.760  25.250  19.590  1.00  0.00            
+ATOM    811  C   LEU    50      28.010  22.890  23.450  1.00  0.00            
+ATOM    812  O   LEU    50      28.890  23.290  24.210  1.00  0.00            
+ATOM    813  N   GLU    51      27.450  21.680  23.580  1.00  0.00            
+ATOM    814  H   GLU    51      26.770  21.410  22.880  1.00  0.00            
+ATOM    815  CA  GLU    51      27.870  20.660  24.520  1.00  0.00            
+ATOM    816  HA  GLU    51      28.630  21.060  25.190  1.00  0.00            
+ATOM    817  CB  GLU    51      26.700  20.180  25.370  1.00  0.00            
+ATOM    818  HB1 GLU    51      27.050  19.400  26.040  1.00  0.00            
+ATOM    819  HB2 GLU    51      25.940  19.760  24.720  1.00  0.00            
+ATOM    820  CG  GLU    51      26.040  21.270  26.220  1.00  0.00            
+ATOM    821  HG1 GLU    51      25.730  22.090  25.560  1.00  0.00            
+ATOM    822  HG2 GLU    51      26.790  21.670  26.910  1.00  0.00            
+ATOM    823  CD  GLU    51      24.830  20.800  27.010  1.00  0.00            
+ATOM    824  OE1 GLU    51      24.460  19.600  26.940  1.00  0.00            
+ATOM    825  OE2 GLU    51      24.210  21.630  27.690  1.00  0.00            
+ATOM    826  C   GLU    51      28.500  19.490  23.770  1.00  0.00            
+ATOM    827  O   GLU    51      28.110  19.180  22.650  1.00  0.00            
+ATOM    828  N   ASP    52      29.450  18.790  24.400  1.00  0.00            
+ATOM    829  H   ASP    52      29.680  19.020  25.360  1.00  0.00            
+ATOM    830  CA  ASP    52      30.200  17.720  23.780  1.00  0.00            
+ATOM    831  HA  ASP    52      30.260  17.910  22.710  1.00  0.00            
+ATOM    832  CB  ASP    52      31.640  17.720  24.300  1.00  0.00            
+ATOM    833  HB1 ASP    52      32.080  18.690  24.060  1.00  0.00            
+ATOM    834  HB2 ASP    52      32.210  16.970  23.750  1.00  0.00            
+ATOM    835  CG  ASP    52      31.820  17.500  25.800  1.00  0.00            
+ATOM    836  OD1 ASP    52      30.830  17.410  26.560  1.00  0.00            
+ATOM    837  OD2 ASP    52      32.990  17.410  26.230  1.00  0.00            
+ATOM    838  C   ASP    52      29.550  16.350  23.930  1.00  0.00            
+ATOM    839  O   ASP    52      30.050  15.370  23.390  1.00  0.00            
+ATOM    840  N   GLY    53      28.420  16.270  24.630  1.00  0.00            
+ATOM    841  H   GLY    53      28.090  17.130  25.070  1.00  0.00            
+ATOM    842  CA  GLY    53      27.580  15.100  24.740  1.00  0.00            
+ATOM    843  HA1 GLY    53      27.070  15.130  25.710  1.00  0.00            
+ATOM    844  HA2 GLY    53      28.190  14.200  24.710  1.00  0.00            
+ATOM    845  C   GLY    53      26.510  14.980  23.660  1.00  0.00            
+ATOM    846  O   GLY    53      25.840  13.960  23.580  1.00  0.00            
+ATOM    847  N   ARG    54      26.330  16.020  22.840  1.00  0.00            
+ATOM    848  H   ARG    54      26.940  16.810  22.950  1.00  0.00            
+ATOM    849  CA  ARG    54      25.330  16.080  21.790  1.00  0.00            
+ATOM    850  HA  ARG    54      24.370  15.820  22.220  1.00  0.00            
+ATOM    851  CB  ARG    54      25.230  17.490  21.200  1.00  0.00            
+ATOM    852  HB1 ARG    54      24.540  17.470  20.360  1.00  0.00            
+ATOM    853  HB2 ARG    54      26.210  17.800  20.840  1.00  0.00            
+ATOM    854  CG  ARG    54      24.710  18.490  22.230  1.00  0.00            
+ATOM    855  HG1 ARG    54      25.400  18.500  23.070  1.00  0.00            
+ATOM    856  HG2 ARG    54      23.730  18.160  22.590  1.00  0.00            
+ATOM    857  CD  ARG    54      24.580  19.910  21.680  1.00  0.00            
+ATOM    858  HD1 ARG    54      23.840  19.910  20.880  1.00  0.00            
+ATOM    859  HD2 ARG    54      25.540  20.220  21.270  1.00  0.00            
+ATOM    860  NE  ARG    54      24.170  20.830  22.730  1.00  0.00            
+ATOM    861  HE  ARG    54      24.040  20.450  23.650  1.00  0.00            
+ATOM    862  CZ  ARG    54      23.900  22.140  22.600  1.00  0.00            
+ATOM    863  NH1 ARG    54      23.980  22.770  21.420  1.00  0.00            
+ATOM    864 1HH1 ARG    54      24.200  22.230  20.590  1.00  0.00            
+ATOM    865 2HH1 ARG    54      23.740  23.740  21.350  1.00  0.00            
+ATOM    866  NH2 ARG    54      23.560  22.880  23.660  1.00  0.00            
+ATOM    867 1HH2 ARG    54      23.490  22.460  24.580  1.00  0.00            
+ATOM    868 2HH2 ARG    54      23.420  23.870  23.550  1.00  0.00            
+ATOM    869  C   ARG    54      25.610  15.060  20.690  1.00  0.00            
+ATOM    870  O   ARG    54      26.750  14.840  20.300  1.00  0.00            
+ATOM    871  N   THR    55      24.530  14.490  20.150  1.00  0.00            
+ATOM    872  H   THR    55      23.630  14.760  20.530  1.00  0.00            
+ATOM    873  CA  THR    55      24.520  13.610  19.000  1.00  0.00            
+ATOM    874  HA  THR    55      25.540  13.390  18.680  1.00  0.00            
+ATOM    875  CB  THR    55      23.830  12.280  19.310  1.00  0.00            
+ATOM    876  HB  THR    55      22.760  12.450  19.440  1.00  0.00            
+ATOM    877  CG2 THR    55      24.050  11.240  18.220  1.00  0.00            
+ATOM    878 1HG2 THR    55      23.540  10.310  18.490  1.00  0.00            
+ATOM    879 2HG2 THR    55      23.650  11.590  17.270  1.00  0.00            
+ATOM    880 3HG2 THR    55      25.120  11.040  18.110  1.00  0.00            
+ATOM    881  OG1 THR    55      24.340  11.720  20.500  1.00  0.00            
+ATOM    882  HG1 THR    55      23.810  10.940  20.690  1.00  0.00            
+ATOM    883  C   THR    55      23.790  14.320  17.860  1.00  0.00            
+ATOM    884  O   THR    55      22.770  14.950  18.100  1.00  0.00            
+ATOM    885  N   LEU    56      24.280  14.210  16.620  1.00  0.00            
+ATOM    886  H   LEU    56      25.110  13.650  16.470  1.00  0.00            
+ATOM    887  CA  LEU    56      23.760  14.990  15.520  1.00  0.00            
+ATOM    888  HA  LEU    56      23.770  16.030  15.840  1.00  0.00            
+ATOM    889  CB  LEU    56      24.700  14.860  14.320  1.00  0.00            
+ATOM    890  HB1 LEU    56      24.640  13.840  13.940  1.00  0.00            
+ATOM    891  HB2 LEU    56      25.720  15.030  14.670  1.00  0.00            
+ATOM    892  CG  LEU    56      24.430  15.830  13.180  1.00  0.00            
+ATOM    893  HG  LEU    56      23.420  15.670  12.790  1.00  0.00            
+ATOM    894  CD1 LEU    56      24.580  17.300  13.570  1.00  0.00            
+ATOM    895 1HD1 LEU    56      24.440  17.930  12.700  1.00  0.00            
+ATOM    896 2HD1 LEU    56      23.820  17.570  14.310  1.00  0.00            
+ATOM    897 3HD1 LEU    56      25.570  17.470  13.990  1.00  0.00            
+ATOM    898  CD2 LEU    56      25.410  15.560  12.040  1.00  0.00            
+ATOM    899 1HD2 LEU    56      25.210  16.240  11.210  1.00  0.00            
+ATOM    900 2HD2 LEU    56      26.430  15.690  12.380  1.00  0.00            
+ATOM    901 3HD2 LEU    56      25.280  14.540  11.680  1.00  0.00            
+ATOM    902  C   LEU    56      22.310  14.650  15.170  1.00  0.00            
+ATOM    903  O   LEU    56      21.600  15.510  14.650  1.00  0.00            
+ATOM    904  N   SER    57      21.840  13.460  15.520  1.00  0.00            
+ATOM    905  H   SER    57      22.460  12.810  15.980  1.00  0.00            
+ATOM    906  CA  SER    57      20.450  13.040  15.380  1.00  0.00            
+ATOM    907  HA  SER    57      20.160  13.150  14.340  1.00  0.00            
+ATOM    908  CB  SER    57      20.330  11.570  15.750  1.00  0.00            
+ATOM    909  HB1 SER    57      20.850  10.970  15.010  1.00  0.00            
+ATOM    910  HB2 SER    57      19.270  11.280  15.740  1.00  0.00            
+ATOM    911  OG  SER    57      20.870  11.310  17.020  1.00  0.00            
+ATOM    912  HG  SER    57      20.630  10.410  17.270  1.00  0.00            
+ATOM    913  C   SER    57      19.470  13.860  16.220  1.00  0.00            
+ATOM    914  O   SER    57      18.380  14.170  15.750  1.00  0.00            
+ATOM    915  N   ASP    58      19.860  14.240  17.440  1.00  0.00            
+ATOM    916  H   ASP    58      20.790  13.960  17.730  1.00  0.00            
+ATOM    917  CA  ASP    58      19.050  14.970  18.400  1.00  0.00            
+ATOM    918  HA  ASP    58      18.020  14.980  18.050  1.00  0.00            
+ATOM    919  CB  ASP    58      19.050  14.240  19.740  1.00  0.00            
+ATOM    920  HB1 ASP    58      18.430  14.810  20.440  1.00  0.00            
+ATOM    921  HB2 ASP    58      20.070  14.250  20.130  1.00  0.00            
+ATOM    922  CG  ASP    58      18.540  12.810  19.730  1.00  0.00            
+ATOM    923  OD1 ASP    58      18.790  12.100  20.730  1.00  0.00            
+ATOM    924  OD2 ASP    58      17.820  12.380  18.800  1.00  0.00            
+ATOM    925  C   ASP    58      19.450  16.430  18.560  1.00  0.00            
+ATOM    926  O   ASP    58      18.760  17.180  19.250  1.00  0.00            
+ATOM    927  N   TYR    59      20.530  16.860  17.910  1.00  0.00            
+ATOM    928  H   TYR    59      21.060  16.160  17.400  1.00  0.00            
+ATOM    929  CA  TYR    59      20.990  18.230  17.840  1.00  0.00            
+ATOM    930  HA  TYR    59      20.550  18.800  18.660  1.00  0.00            
+ATOM    931  CB  TYR    59      22.510  18.250  18.010  1.00  0.00            
+ATOM    932  HB1 TYR    59      22.950  17.650  17.220  1.00  0.00            
+ATOM    933  HB2 TYR    59      22.740  17.760  18.960  1.00  0.00            
+ATOM    934  CG  TYR    59      23.210  19.590  18.020  1.00  0.00            
+ATOM    935  CD1 TYR    59      24.590  19.610  17.810  1.00  0.00            
+ATOM    936  HD1 TYR    59      25.120  18.690  17.620  1.00  0.00            
+ATOM    937  CE1 TYR    59      25.300  20.820  17.850  1.00  0.00            
+ATOM    938  HE1 TYR    59      26.370  20.840  17.690  1.00  0.00            
+ATOM    939  CZ  TYR    59      24.620  22.030  18.080  1.00  0.00            
+ATOM    940  OH  TYR    59      25.300  23.210  18.140  1.00  0.00            
+ATOM    941  HH  TYR    59      24.710  23.960  18.250  1.00  0.00            
+ATOM    942  CE2 TYR    59      23.220  22.010  18.290  1.00  0.00            
+ATOM    943  HE2 TYR    59      22.690  22.930  18.470  1.00  0.00            
+ATOM    944  CD2 TYR    59      22.530  20.790  18.260  1.00  0.00            
+ATOM    945  HD2 TYR    59      21.460  20.800  18.440  1.00  0.00            
+ATOM    946  C   TYR    59      20.530  18.860  16.530  1.00  0.00            
+ATOM    947  O   TYR    59      19.710  19.780  16.540  1.00  0.00            
+ATOM    948  N   ASN    60      21.000  18.290  15.420  1.00  0.00            
+ATOM    949  H   ASN    60      21.640  17.520  15.550  1.00  0.00            
+ATOM    950  CA  ASN    60      20.680  18.580  14.030  1.00  0.00            
+ATOM    951  HA  ASN    60      21.260  17.870  13.440  1.00  0.00            
+ATOM    952  CB  ASN    60      19.210  18.240  13.770  1.00  0.00            
+ATOM    953  HB1 ASN    60      18.580  18.990  14.250  1.00  0.00            
+ATOM    954  HB2 ASN    60      18.980  17.270  14.210  1.00  0.00            
+ATOM    955  CG  ASN    60      18.850  18.170  12.290  1.00  0.00            
+ATOM    956  OD1 ASN    60      19.690  18.150  11.400  1.00  0.00            
+ATOM    957  ND2 ASN    60      17.550  18.120  11.990  1.00  0.00            
+ATOM    958 1HD2 ASN    60      16.860  18.130  12.720  1.00  0.00            
+ATOM    959 2HD2 ASN    60      17.290  18.060  11.010  1.00  0.00            
+ATOM    960  C   ASN    60      21.090  19.970  13.580  1.00  0.00            
+ATOM    961  O   ASN    60      20.500  20.980  13.950  1.00  0.00            
+ATOM    962  N   ILE    61      22.100  20.020  12.700  1.00  0.00            
+ATOM    963  H   ILE    61      22.490  19.140  12.390  1.00  0.00            
+ATOM    964  CA  ILE    61      22.510  21.220  11.990  1.00  0.00            
+ATOM    965  HA  ILE    61      22.140  22.100  12.520  1.00  0.00            
+ATOM    966  CB  ILE    61      24.030  21.340  11.930  1.00  0.00            
+ATOM    967  HB  ILE    61      24.420  20.500  11.350  1.00  0.00            
+ATOM    968  CG2 ILE    61      24.450  22.620  11.200  1.00  0.00            
+ATOM    969 1HG2 ILE    61      25.530  22.690  11.170  1.00  0.00            
+ATOM    970 2HG2 ILE    61      24.090  22.610  10.170  1.00  0.00            
+ATOM    971 3HG2 ILE    61      24.040  23.500  11.700  1.00  0.00            
+ATOM    972  CG1 ILE    61      24.700  21.280  13.300  1.00  0.00            
+ATOM    973 1HG1 ILE    61      25.780  21.350  13.160  1.00  0.00            
+ATOM    974 2HG1 ILE    61      24.510  20.300  13.740  1.00  0.00            
+ATOM    975  CD  ILE    61      24.280  22.340  14.300  1.00  0.00            
+ATOM    976  HD1 ILE    61      24.820  22.180  15.240  1.00  0.00            
+ATOM    977  HD2 ILE    61      24.520  23.340  13.940  1.00  0.00            
+ATOM    978  HD3 ILE    61      23.210  22.280  14.510  1.00  0.00            
+ATOM    979  C   ILE    61      21.860  21.190  10.610  1.00  0.00            
+ATOM    980  O   ILE    61      22.020  20.230   9.860  1.00  0.00            
+ATOM    981  N   GLN    62      21.120  22.250  10.290  1.00  0.00            
+ATOM    982  H   GLN    62      21.090  23.020  10.950  1.00  0.00            
+ATOM    983  CA  GLN    62      20.400  22.430   9.040  1.00  0.00            
+ATOM    984  HA  GLN    62      20.720  21.660   8.330  1.00  0.00            
+ATOM    985  CB  GLN    62      18.900  22.270   9.260  1.00  0.00            
+ATOM    986  HB1 GLN    62      18.400  22.370   8.300  1.00  0.00            
+ATOM    987  HB2 GLN    62      18.540  23.070   9.910  1.00  0.00            
+ATOM    988  CG  GLN    62      18.500  20.920   9.850  1.00  0.00            
+ATOM    989  HG1 GLN    62      18.830  20.860  10.890  1.00  0.00            
+ATOM    990  HG2 GLN    62      18.970  20.120   9.290  1.00  0.00            
+ATOM    991  CD  GLN    62      16.990  20.720   9.830  1.00  0.00            
+ATOM    992  OE1 GLN    62      16.220  21.420  10.490  1.00  0.00            
+ATOM    993  NE2 GLN    62      16.480  19.770   9.040  1.00  0.00            
+ATOM    994 1HE2 GLN    62      17.080  19.200   8.460  1.00  0.00            
+ATOM    995 2HE2 GLN    62      15.470  19.670   9.010  1.00  0.00            
+ATOM    996  C   GLN    62      20.740  23.770   8.420  1.00  0.00            
+ATOM    997  O   GLN    62      21.360  24.630   9.040  1.00  0.00            
+ATOM    998  N   LYS    63      20.320  23.960   7.170  1.00  0.00            
+ATOM    999  H   LYS    63      19.800  23.220   6.720  1.00  0.00            
+ATOM   1000  CA  LYS    63      20.520  25.190   6.420  1.00  0.00            
+ATOM   1001  HA  LYS    63      21.600  25.370   6.400  1.00  0.00            
+ATOM   1002  CB  LYS    63      20.070  25.020   4.970  1.00  0.00            
+ATOM   1003  HB1 LYS    63      20.670  24.210   4.550  1.00  0.00            
+ATOM   1004  HB2 LYS    63      20.300  25.920   4.410  1.00  0.00            
+ATOM   1005  CG  LYS    63      18.600  24.650   4.750  1.00  0.00            
+ATOM   1006  HG1 LYS    63      18.230  24.040   5.580  1.00  0.00            
+ATOM   1007  HG2 LYS    63      18.550  24.040   3.850  1.00  0.00            
+ATOM   1008  CD  LYS    63      17.690  25.860   4.560  1.00  0.00            
+ATOM   1009  HD1 LYS    63      18.050  26.460   3.720  1.00  0.00            
+ATOM   1010  HD2 LYS    63      17.670  26.470   5.460  1.00  0.00            
+ATOM   1011  CE  LYS    63      16.260  25.390   4.250  1.00  0.00            
+ATOM   1012  HE1 LYS    63      15.910  24.770   5.070  1.00  0.00            
+ATOM   1013  HE2 LYS    63      16.280  24.780   3.350  1.00  0.00            
+ATOM   1014  NZ  LYS    63      15.360  26.540   4.060  1.00  0.00            
+ATOM   1015  HZ1 LYS    63      14.420  26.230   3.870  1.00  0.00            
+ATOM   1016  HZ2 LYS    63      15.340  27.130   4.880  1.00  0.00            
+ATOM   1017  HZ3 LYS    63      15.660  27.120   3.290  1.00  0.00            
+ATOM   1018  C   LYS    63      19.900  26.400   7.100  1.00  0.00            
+ATOM   1019  O   LYS    63      18.880  26.290   7.790  1.00  0.00            
+ATOM   1020  N   GLU    64      20.520  27.570   6.890  1.00  0.00            
+ATOM   1021  H   GLU    64      21.330  27.540   6.290  1.00  0.00            
+ATOM   1022  CA  GLU    64      20.100  28.850   7.420  1.00  0.00            
+ATOM   1023  HA  GLU    64      20.880  29.570   7.140  1.00  0.00            
+ATOM   1024  CB  GLU    64      18.820  29.320   6.740  1.00  0.00            
+ATOM   1025  HB1 GLU    64      18.530  30.300   7.150  1.00  0.00            
+ATOM   1026  HB2 GLU    64      18.010  28.620   6.970  1.00  0.00            
+ATOM   1027  CG  GLU    64      18.950  29.470   5.230  1.00  0.00            
+ATOM   1028  HG1 GLU    64      19.180  28.500   4.790  1.00  0.00            
+ATOM   1029  HG2 GLU    64      19.790  30.130   5.020  1.00  0.00            
+ATOM   1030  CD  GLU    64      17.670  30.000   4.610  1.00  0.00            
+ATOM   1031  OE1 GLU    64      17.710  31.110   4.030  1.00  0.00            
+ATOM   1032  OE2 GLU    64      16.640  29.310   4.650  1.00  0.00            
+ATOM   1033  C   GLU    64      20.050  28.920   8.940  1.00  0.00            
+ATOM   1034  O   GLU    64      19.400  29.800   9.500  1.00  0.00            
+ATOM   1035  N   SER    65      20.750  28.030   9.640  1.00  0.00            
+ATOM   1036  H   SER    65      21.280  27.330   9.130  1.00  0.00            
+ATOM   1037  CA  SER    65      20.900  28.090  11.080  1.00  0.00            
+ATOM   1038  HA  SER    65      19.920  28.210  11.530  1.00  0.00            
+ATOM   1039  CB  SER    65      21.510  26.790  11.600  1.00  0.00            
+ATOM   1040  HB1 SER    65      22.510  26.650  11.190  1.00  0.00            
+ATOM   1041  HB2 SER    65      20.880  25.950  11.300  1.00  0.00            
+ATOM   1042  OG  SER    65      21.570  26.820  13.010  1.00  0.00            
+ATOM   1043  HG  SER    65      21.960  26.000  13.310  1.00  0.00            
+ATOM   1044  C   SER    65      21.770  29.290  11.440  1.00  0.00            
+ATOM   1045  O   SER    65      22.890  29.410  10.950  1.00  0.00            
+ATOM   1046  N   THR    66      21.250  30.200  12.270  1.00  0.00            
+ATOM   1047  H   THR    66      20.310  30.080  12.620  1.00  0.00            
+ATOM   1048  CA  THR    66      22.030  31.280  12.830  1.00  0.00            
+ATOM   1049  HA  THR    66      22.620  31.720  12.030  1.00  0.00            
+ATOM   1050  CB  THR    66      21.180  32.400  13.420  1.00  0.00            
+ATOM   1051  HB  THR    66      21.810  33.060  14.010  1.00  0.00            
+ATOM   1052  CG2 THR    66      20.520  33.220  12.320  1.00  0.00            
+ATOM   1053 1HG2 THR    66      19.930  34.030  12.770  1.00  0.00            
+ATOM   1054 2HG2 THR    66      21.290  33.660  11.680  1.00  0.00            
+ATOM   1055 3HG2 THR    66      19.870  32.590  11.720  1.00  0.00            
+ATOM   1056  OG1 THR    66      20.150  31.890  14.240  1.00  0.00            
+ATOM   1057  HG1 THR    66      19.720  32.650  14.650  1.00  0.00            
+ATOM   1058  C   THR    66      23.010  30.750  13.870  1.00  0.00            
+ATOM   1059  O   THR    66      22.660  29.970  14.750  1.00  0.00            
+ATOM   1060  N   LEU    67      24.260  31.200  13.750  1.00  0.00            
+ATOM   1061  H   LEU    67      24.470  31.830  12.980  1.00  0.00            
+ATOM   1062  CA  LEU    67      25.380  30.840  14.600  1.00  0.00            
+ATOM   1063  HA  LEU    67      25.020  30.390  15.520  1.00  0.00            
+ATOM   1064  CB  LEU    67      26.300  29.860  13.880  1.00  0.00            
+ATOM   1065  HB1 LEU    67      27.160  29.660  14.520  1.00  0.00            
+ATOM   1066  HB2 LEU    67      26.680  30.350  12.980  1.00  0.00            
+ATOM   1067  CG  LEU    67      25.660  28.530  13.480  1.00  0.00            
+ATOM   1068  HG  LEU    67      24.730  28.710  12.950  1.00  0.00            
+ATOM   1069  CD1 LEU    67      26.600  27.790  12.530  1.00  0.00            
+ATOM   1070 1HD1 LEU    67      26.170  26.830  12.260  1.00  0.00            
+ATOM   1071 2HD1 LEU    67      26.740  28.380  11.630  1.00  0.00            
+ATOM   1072 3HD1 LEU    67      27.570  27.630  13.000  1.00  0.00            
+ATOM   1073  CD2 LEU    67      25.380  27.640  14.690  1.00  0.00            
+ATOM   1074 1HD2 LEU    67      24.930  26.710  14.350  1.00  0.00            
+ATOM   1075 2HD2 LEU    67      26.300  27.430  15.230  1.00  0.00            
+ATOM   1076 3HD2 LEU    67      24.670  28.140  15.350  1.00  0.00            
+ATOM   1077  C   LEU    67      26.130  32.120  14.950  1.00  0.00            
+ATOM   1078  O   LEU    67      26.330  32.990  14.110  1.00  0.00            
+ATOM   1079  N   HIS    68      26.570  32.210  16.210  1.00  0.00            
+ATOM   1080  H   HIS    68      26.390  31.430  16.830  1.00  0.00            
+ATOM   1081  CA  HIS    68      27.390  33.290  16.710  1.00  0.00            
+ATOM   1082  HA  HIS    68      27.910  33.770  15.880  1.00  0.00            
+ATOM   1083  CB  HIS    68      26.510  34.330  17.390  1.00  0.00            
+ATOM   1084  HB1 HIS    68      25.990  33.870  18.240  1.00  0.00            
+ATOM   1085  HB2 HIS    68      25.750  34.660  16.680  1.00  0.00            
+ATOM   1086  CG  HIS    68      27.240  35.550  17.880  1.00  0.00            
+ATOM   1087  ND1 HIS    68      27.770  35.710  19.160  1.00  0.00            
+ATOM   1088  CE1 HIS    68      28.280  36.950  19.200  1.00  0.00            
+ATOM   1089  HE1 HIS    68      28.740  37.400  20.070  1.00  0.00            
+ATOM   1090  NE2 HIS    68      28.100  37.570  18.020  1.00  0.00            
+ATOM   1091  HE2 HIS    68      28.380  38.520  17.810  1.00  0.00            
+ATOM   1092  CD2 HIS    68      27.450  36.700  17.170  1.00  0.00            
+ATOM   1093  HD2 HIS    68      27.140  36.900  16.160  1.00  0.00            
+ATOM   1094  C   HIS    68      28.440  32.700  17.640  1.00  0.00            
+ATOM   1095  O   HIS    68      28.190  31.690  18.310  1.00  0.00            
+ATOM   1096  N   LEU    69      29.620  33.310  17.660  1.00  0.00            
+ATOM   1097  H   LEU    69      29.740  34.120  17.070  1.00  0.00            
+ATOM   1098  CA  LEU    69      30.700  33.020  18.590  1.00  0.00            
+ATOM   1099  HA  LEU    69      30.260  32.560  19.470  1.00  0.00            
+ATOM   1100  CB  LEU    69      31.700  32.030  18.020  1.00  0.00            
+ATOM   1101  HB1 LEU    69      31.190  31.080  17.830  1.00  0.00            
+ATOM   1102  HB2 LEU    69      32.430  31.840  18.820  1.00  0.00            
+ATOM   1103  CG  LEU    69      32.470  32.430  16.760  1.00  0.00            
+ATOM   1104  HG  LEU    69      32.810  33.460  16.840  1.00  0.00            
+ATOM   1105  CD1 LEU    69      33.700  31.540  16.610  1.00  0.00            
+ATOM   1106 1HD1 LEU    69      34.290  31.880  15.760  1.00  0.00            
+ATOM   1107 2HD1 LEU    69      34.330  31.610  17.500  1.00  0.00            
+ATOM   1108 3HD1 LEU    69      33.380  30.510  16.440  1.00  0.00            
+ATOM   1109  CD2 LEU    69      31.670  32.250  15.480  1.00  0.00            
+ATOM   1110 1HD2 LEU    69      32.280  32.550  14.620  1.00  0.00            
+ATOM   1111 2HD2 LEU    69      31.360  31.210  15.360  1.00  0.00            
+ATOM   1112 3HD2 LEU    69      30.790  32.890  15.480  1.00  0.00            
+ATOM   1113  C   LEU    69      31.310  34.350  19.020  1.00  0.00            
+ATOM   1114  O   LEU    69      31.530  35.250  18.220  1.00  0.00            
+ATOM   1115  N   VAL    70      31.580  34.450  20.330  1.00  0.00            
+ATOM   1116  H   VAL    70      31.380  33.660  20.920  1.00  0.00            
+ATOM   1117  CA  VAL    70      32.170  35.630  20.930  1.00  0.00            
+ATOM   1118  HA  VAL    70      31.830  36.500  20.360  1.00  0.00            
+ATOM   1119  CB  VAL    70      31.700  35.840  22.370  1.00  0.00            
+ATOM   1120  HB  VAL    70      32.150  36.760  22.740  1.00  0.00            
+ATOM   1121  CG1 VAL    70      30.190  36.010  22.430  1.00  0.00            
+ATOM   1122 1HG1 VAL    70      29.880  36.190  23.460  1.00  0.00            
+ATOM   1123 2HG1 VAL    70      29.900  36.880  21.840  1.00  0.00            
+ATOM   1124 3HG1 VAL    70      29.680  35.130  22.060  1.00  0.00            
+ATOM   1125  CG2 VAL    70      32.120  34.710  23.300  1.00  0.00            
+ATOM   1126 1HG2 VAL    70      31.760  34.910  24.310  1.00  0.00            
+ATOM   1127 2HG2 VAL    70      31.700  33.760  22.960  1.00  0.00            
+ATOM   1128 3HG2 VAL    70      33.200  34.640  23.340  1.00  0.00            
+ATOM   1129  C   VAL    70      33.690  35.580  20.820  1.00  0.00            
+ATOM   1130  O   VAL    70      34.280  34.510  20.700  1.00  0.00            
+ATOM   1131  N   LEU    71      34.330  36.750  20.920  1.00  0.00            
+ATOM   1132  H   LEU    71      33.770  37.580  21.050  1.00  0.00            
+ATOM   1133  CA  LEU    71      35.740  36.880  21.190  1.00  0.00            
+ATOM   1134  HA  LEU    71      36.240  35.930  20.990  1.00  0.00            
+ATOM   1135  CB  LEU    71      36.340  37.960  20.290  1.00  0.00            
+ATOM   1136  HB1 LEU    71      35.970  38.930  20.620  1.00  0.00            
+ATOM   1137  HB2 LEU    71      35.990  37.810  19.270  1.00  0.00            
+ATOM   1138  CG  LEU    71      37.860  37.980  20.300  1.00  0.00            
+ATOM   1139  HG  LEU    71      38.230  37.880  21.330  1.00  0.00            
+ATOM   1140  CD1 LEU    71      38.430  36.840  19.460  1.00  0.00            
+ATOM   1141 1HD1 LEU    71      39.520  36.860  19.480  1.00  0.00            
+ATOM   1142 2HD1 LEU    71      38.090  35.880  19.830  1.00  0.00            
+ATOM   1143 3HD1 LEU    71      38.100  36.970  18.420  1.00  0.00            
+ATOM   1144  CD2 LEU    71      38.370  39.290  19.720  1.00  0.00            
+ATOM   1145 1HD2 LEU    71      39.460  39.290  19.710  1.00  0.00            
+ATOM   1146 2HD2 LEU    71      38.000  39.420  18.710  1.00  0.00            
+ATOM   1147 3HD2 LEU    71      38.030  40.120  20.340  1.00  0.00            
+ATOM   1148  C   LEU    71      35.900  37.200  22.670  1.00  0.00            
+ATOM   1149  O   LEU    71      35.430  38.240  23.130  1.00  0.00            
+ATOM   1150  N   ARG    72      36.500  36.280  23.440  1.00  0.00            
+ATOM   1151  H   ARG    72      36.870  35.460  23.000  1.00  0.00            
+ATOM   1152  CA  ARG    72      36.580  36.370  24.880  1.00  0.00            
+ATOM   1153  HA  ARG    72      36.580  37.430  25.170  1.00  0.00            
+ATOM   1154  CB  ARG    72      35.360  35.710  25.500  1.00  0.00            
+ATOM   1155  HB1 ARG    72      35.430  34.630  25.380  1.00  0.00            
+ATOM   1156  HB2 ARG    72      34.480  36.050  24.950  1.00  0.00            
+ATOM   1157  CG  ARG    72      35.150  36.030  26.980  1.00  0.00            
+ATOM   1158  HG1 ARG    72      35.170  37.110  27.120  1.00  0.00            
+ATOM   1159  HG2 ARG    72      35.970  35.590  27.550  1.00  0.00            
+ATOM   1160  CD  ARG    72      33.830  35.480  27.510  1.00  0.00            
+ATOM   1161  HD1 ARG    72      33.820  35.610  28.590  1.00  0.00            
+ATOM   1162  HD2 ARG    72      33.790  34.410  27.290  1.00  0.00            
+ATOM   1163  NE  ARG    72      32.670  36.150  26.930  1.00  0.00            
+ATOM   1164  HE  ARG    72      32.840  36.990  26.400  1.00  0.00            
+ATOM   1165  CZ  ARG    72      31.390  35.770  27.060  1.00  0.00            
+ATOM   1166  NH1 ARG    72      31.030  34.700  27.770  1.00  0.00            
+ATOM   1167 1HH1 ARG    72      31.740  34.160  28.250  1.00  0.00            
+ATOM   1168 2HH1 ARG    72      30.060  34.440  27.850  1.00  0.00            
+ATOM   1169  NH2 ARG    72      30.420  36.470  26.460  1.00  0.00            
+ATOM   1170 1HH2 ARG    72      30.640  37.300  25.930  1.00  0.00            
+ATOM   1171 2HH2 ARG    72      29.460  36.180  26.570  1.00  0.00            
+ATOM   1172  C   ARG    72      37.890  35.770  25.380  1.00  0.00            
+ATOM   1173  O   ARG    72      38.380  34.780  24.840  1.00  0.00            
+ATOM   1174  N   LEU    73      38.430  36.360  26.450  1.00  0.00            
+ATOM   1175  H   LEU    73      37.950  37.170  26.830  1.00  0.00            
+ATOM   1176  CA  LEU    73      39.520  35.830  27.240  1.00  0.00            
+ATOM   1177  HA  LEU    73      39.700  34.790  26.960  1.00  0.00            
+ATOM   1178  CB  LEU    73      40.820  36.600  27.010  1.00  0.00            
+ATOM   1179  HB1 LEU    73      41.550  36.180  27.700  1.00  0.00            
+ATOM   1180  HB2 LEU    73      40.690  37.650  27.280  1.00  0.00            
+ATOM   1181  CG  LEU    73      41.390  36.500  25.600  1.00  0.00            
+ATOM   1182  HG  LEU    73      41.150  35.520  25.180  1.00  0.00            
+ATOM   1183  CD1 LEU    73      40.870  37.590  24.660  1.00  0.00            
+ATOM   1184 1HD1 LEU    73      41.340  37.480  23.680  1.00  0.00            
+ATOM   1185 2HD1 LEU    73      39.790  37.500  24.530  1.00  0.00            
+ATOM   1186 3HD1 LEU    73      41.100  38.570  25.070  1.00  0.00            
+ATOM   1187  CD2 LEU    73      42.910  36.630  25.640  1.00  0.00            
+ATOM   1188 1HD2 LEU    73      43.320  36.590  24.620  1.00  0.00            
+ATOM   1189 2HD2 LEU    73      43.190  37.580  26.090  1.00  0.00            
+ATOM   1190 3HD2 LEU    73      43.340  35.810  26.210  1.00  0.00            
+ATOM   1191  C   LEU    73      39.090  35.870  28.700  1.00  0.00            
+ATOM   1192  O   LEU    73      38.510  36.860  29.150  1.00  0.00            
+ATOM   1193  N   ARG    74      39.360  34.790  29.430  1.00  0.00            
+ATOM   1194  H   ARG    74      39.940  34.080  29.010  1.00  0.00            
+ATOM   1195  CA  ARG    74      39.090  34.650  30.840  1.00  0.00            
+ATOM   1196  HA  ARG    74      38.830  35.630  31.260  1.00  0.00            
+ATOM   1197  CB  ARG    74      37.930  33.700  31.120  1.00  0.00            
+ATOM   1198  HB1 ARG    74      37.770  33.680  32.200  1.00  0.00            
+ATOM   1199  HB2 ARG    74      38.210  32.690  30.830  1.00  0.00            
+ATOM   1200  CG  ARG    74      36.600  34.070  30.470  1.00  0.00            
+ATOM   1201  HG1 ARG    74      36.650  35.060  30.010  1.00  0.00            
+ATOM   1202  HG2 ARG    74      35.840  34.130  31.250  1.00  0.00            
+ATOM   1203  CD  ARG    74      36.110  33.050  29.440  1.00  0.00            
+ATOM   1204  HD1 ARG    74      35.130  33.380  29.090  1.00  0.00            
+ATOM   1205  HD2 ARG    74      35.990  32.090  29.930  1.00  0.00            
+ATOM   1206  NE  ARG    74      37.020  32.910  28.300  1.00  0.00            
+ATOM   1207  HE  ARG    74      37.920  33.350  28.400  1.00  0.00            
+ATOM   1208  CZ  ARG    74      36.810  32.220  27.180  1.00  0.00            
+ATOM   1209  NH1 ARG    74      35.680  31.560  26.930  1.00  0.00            
+ATOM   1210 1HH1 ARG    74      34.950  31.550  27.620  1.00  0.00            
+ATOM   1211 2HH1 ARG    74      35.610  30.970  26.110  1.00  0.00            
+ATOM   1212  NH2 ARG    74      37.760  32.160  26.230  1.00  0.00            
+ATOM   1213 1HH2 ARG    74      38.630  32.660  26.330  1.00  0.00            
+ATOM   1214 2HH2 ARG    74      37.530  31.820  25.310  1.00  0.00            
+ATOM   1215  C   ARG    74      40.360  34.200  31.550  1.00  0.00            
+ATOM   1216  O   ARG    74      41.250  33.630  30.930  1.00  0.00            
+ATOM   1217  N   GLY    75      40.440  34.470  32.860  1.00  0.00            
+ATOM   1218  H   GLY    75      39.670  34.950  33.300  1.00  0.00            
+ATOM   1219  CA  GLY    75      41.520  33.980  33.700  1.00  0.00            
+ATOM   1220  HA1 GLY    75      41.480  34.500  34.660  1.00  0.00            
+ATOM   1221  HA2 GLY    75      42.480  34.210  33.240  1.00  0.00            
+ATOM   1222  C   GLY    75      41.460  32.480  33.970  1.00  0.00            
+ATOM   1223  O   GLY    75      40.660  31.750  33.390  1.00  0.00            
+ATOM   1224  N   GLY    76      42.330  32.020  34.870  1.00  0.00            
+ATOM   1225  H   GLY    76      42.940  32.690  35.320  1.00  0.00            
+ATOM   1226  CA  GLY    76      42.420  30.640  35.310  1.00  0.00            
+ATOM   1227  HA1 GLY    76      42.880  30.040  34.520  1.00  0.00            
+ATOM   1228  HA2 GLY    76      41.430  30.250  35.510  1.00  0.00            
+ATOM   1229  C   GLY    76      43.250  30.490  36.580  1.00  0.00            
+ATOM   1230  OC1 GLY    76      42.830  31.030  37.630  1.00  0.00            
+ATOM   1231  OC2 GLY    76      44.320  29.840  36.510  1.00  0.00            
+TER
+ENDMDL
diff --git a/src/isdb/EMMI.cpp b/src/isdb/EMMI.cpp
index 1e40b05e3..cfef5cbf2 100644
--- a/src/isdb/EMMI.cpp
+++ b/src/isdb/EMMI.cpp
@@ -153,7 +153,6 @@ private:
   bool first_time_, no_aver_;
   vector < unsigned > nl_;
 // parallel stuff
-  bool serial_;
   unsigned size_;
   unsigned rank_;
 
@@ -209,7 +208,6 @@ void EMMI::registerKeywords( Keywords& keys ) {
   keys.add("atoms","ATOMS","atoms for which we calculate the density map, typically all heavy atoms");
   keys.add("compulsory","GMM_FILE","file with the parameters of the GMM components");
   keys.add("compulsory","TEMP","temperature");
-  keys.addFlag("SERIAL",false,"perform the calculation in serial - for debug purpose");
   keys.addFlag("NO_AVER",false,"don't do ensemble averaging in multi-replica mode");
   keys.addFlag("ANALYSIS",false,"run in analysis mode");
   keys.add("compulsory","NL_CUTOFF","The cutoff in overlap for the neighbor list");
@@ -225,7 +223,7 @@ EMMI::EMMI(const ActionOptions&ao):
   inv_sqrt2_(0.707106781186548),
   sqrt2_pi_(0.797884560802865),
   nl_cutoff_(-1.0), nl_stride_(0),
-  first_time_(true), no_aver_(false), serial_(false),
+  first_time_(true), no_aver_(false),
   analysis_(false), nframe_(0.0), pbc_(true)
 {
 
@@ -256,21 +254,17 @@ EMMI::EMMI(const ActionOptions&ao):
   parse("NL_STRIDE",nl_stride_);
   if(nl_stride_<=0) error("NL_STRIDE should be explicitly specified and positive");
 
-  // serial or parallel
-  parseFlag("SERIAL",serial_);
-  if(serial_) {
-    size_=1; rank_=0;
-  } else {
-    size_=comm.Get_size(); rank_=comm.Get_rank();
-  }
-
   parseFlag("NO_AVER",no_aver_);
   parseFlag("ANALYSIS",analysis_);
 
   checkRead();
 
+  // set parallel stuff
+  size_=comm.Get_size();
+  rank_=comm.Get_rank();
+
   // get number of replicas
-  if(comm.Get_rank()==0) {
+  if(rank_==0) {
     if(no_aver_) {
       nrep_ = 1;
       replica_ = 0;
@@ -289,7 +283,6 @@ EMMI::EMMI(const ActionOptions&ao):
   for(unsigned i=0; i<atoms.size(); ++i) log.printf("%d ",atoms[i].serial());
   log.printf("\n");
   log.printf("  GMM data file : %s\n", GMM_file.c_str());
-  if(serial_) log.printf("  serial calculation\n");
   if(no_aver_) log.printf("  without ensemble averaging\n");
   log.printf("  neighbor list overlap cutoff : %lf\n", nl_cutoff_);
   log.printf("  neighbor list stride : %u\n",  nl_stride_);
@@ -729,11 +722,9 @@ void EMMI::calculate_overlap() {
     ovmd_[id] += get_overlap(GMM_d_m_[id], getPosition(im), pre_fact,
                              inv_cov_md_[kaux], ovmd_der_[i]);
   }
-  // if parallel, communicate stuff
-  if(!serial_) {
-    comm.Sum(&ovmd_[0], ovmd_.size());
-    comm.Sum(&ovmd_der_[0][0], 3*ovmd_der_.size());
-  }
+  // communicate stuff
+  comm.Sum(&ovmd_[0], ovmd_.size());
+  comm.Sum(&ovmd_der_[0][0], 3*ovmd_der_.size());
 }
 
 
@@ -809,13 +800,11 @@ void EMMI::calculate() {
       }
     }
 
-    // if parallel, communicate stuff
-    if(!serial_) {
-      comm.Sum(&atom_der_[0][0],   3*atom_der_.size());
-      comm.Sum(&atom_der_b_[0][0], 3*atom_der_b_.size());
-      comm.Sum(virial);
-      comm.Sum(virialb);
-    }
+    // communicate stuff
+    comm.Sum(&atom_der_[0][0],   3*atom_der_.size());
+    comm.Sum(&atom_der_b_[0][0], 3*atom_der_b_.size());
+    comm.Sum(virial);
+    comm.Sum(virialb);
 
     // set derivatives
     for(unsigned i=0; i<atom_der_.size(); ++i) {
-- 
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