dyn ss examples
[unres.git] / examples / unres / new / MD / DYN_SS / dyn_ss_from_pdb / small_GB000.stat
index 09c311d..285bb5f 100644 (file)
@@ -1,21 +1,51 @@
-         0           0.00      40.479     666.895     707.374   51874.911     399.649     400.000       8.016    0 
-      1000           0.00      40.538     666.911     707.449       0.000     400.232     400.000       8.016    0 
-      2000           0.00      40.540     666.914     707.454       0.000     400.253     400.000       8.016    0 
-      3000           0.00      40.541     666.916     707.457       0.000     400.265     400.000       8.016    0 
-      4000           0.00      40.542     666.918     707.460       0.000     400.271     400.000       8.016    0 
-      5000           0.00      40.542     666.920     707.462       0.000     400.274     400.000       8.016    0 
-      6000           0.00      40.542     666.922     707.464       0.000     400.275     400.000       8.016    0 
-      7000           0.00      40.542     666.923     707.465       0.000     400.276     400.000       8.016    0 
-      8000           0.00      40.542     666.925     707.467       0.000     400.276     400.000       8.016    0 
-      9000           0.00      40.542     666.926     707.468       0.000     400.276     400.000       8.016    0 
-     10000           0.00      40.542     666.927     707.470       0.000     400.276     400.000       8.016    0 
-     11000           0.00      40.542     666.929     707.471       0.000     400.277     400.000       8.016    0 
-     12000           0.00      40.542     666.930     707.472       0.000     400.277     400.000       8.016    0 
-     13000           0.00      40.542     666.931     707.474       0.000     400.277     400.000       8.016    0 
-     14000           0.00      40.542     666.932     707.475       0.000     400.277     400.000       8.016    0 
-     15000           0.00      40.542     666.934     707.476       0.000     400.277     400.000       8.016    0 
-     16000           0.00      40.542     666.935     707.477       0.000     400.277     400.000       8.016    0 
-     17000           0.00      40.542     666.936     707.479       0.000     400.277     400.000       8.016    0 
-     18000           0.00      40.542     666.937     707.480       0.000     400.277     400.000       8.016    0 
-     19000           0.00      40.542     666.939     707.481       0.000     400.277     400.000       8.016    0 
-     20000           0.00      40.542     666.940     707.482       0.000     400.277     400.000       8.016    0 
+         0           0.00      30.343       0.415      30.757      64.799     299.574     300.000       8.016    0      -34.223      12.846     -10.453     -16.349      53.553       8.667      -0.663      -8.169       0.000       0.000      10.993       4.828       7.196       0.000       0.000       0.000       0.000      18.571     -20.048       0.000
+      1000           1.28      30.480     155.114     185.593       0.000     300.925     300.000       8.023    0      -23.361      12.622     -11.014     -16.114      81.154       8.504      -0.397      -8.529       0.000       0.000      11.136       4.602       7.268       0.000       0.000       0.000       0.000     154.994     -20.395       0.000
+      2000           1.96      30.428      54.393      84.821       0.000     300.421     300.000       8.002    0      -27.331      12.927     -11.185     -13.709      62.636       8.451      -0.479      -8.773       0.000       0.000      11.344       4.654       7.393       0.000       0.000       0.000       0.000      59.721     -20.709       0.000
+      3000           2.30      30.403      17.192      47.594       0.000     300.165     300.000       7.993    0      -33.207      13.375     -11.359     -12.833      52.704       8.473      -0.496      -8.888       0.000       0.000      11.663       4.584       7.548       0.000       0.000       0.000       0.000      30.514     -20.902       0.000
+      4000           4.02      30.390      -6.882      23.508       0.000     300.040     300.000       7.942    0      -36.745      16.974     -12.835     -12.123      33.869       8.397      -0.938      -9.551       0.000       0.000      13.404       3.932       8.429       0.000       0.000       0.000       0.000      10.246     -21.561       0.000
+      5000           4.80      30.423       5.531      35.954       0.000     300.370     300.000       7.919    0      -37.532      17.411     -13.555     -11.492      43.250       8.456      -1.004      -9.864       0.000       0.000      13.820       3.676       8.795       0.000       0.000       0.000       0.000      21.553     -21.666       0.000
+      6000           8.50      75.530    5374.358    5449.888       0.015     745.710     300.000       7.892    0      113.503      14.383     -16.106      -8.847     131.226       7.892       0.069     -10.094       0.000       0.000      13.729       3.440       8.222       0.000       0.000       0.000       0.000    5175.489     -19.653       0.000
+      7000           9.31      30.828   10221.320   10252.148       0.002     304.366     300.000       7.906    0      -29.996      14.571     -15.237      -9.357     148.752       8.037       0.220      -9.764       0.000       0.000      13.101       3.367       7.843       0.000       0.000       0.000       0.000   10213.280     -20.389       0.000
+      8000          10.24      30.704    7111.195    7141.899       0.000     303.142     300.000       7.877    0      -35.344      16.996     -14.313     -10.187     128.170       8.063       0.049      -9.949       0.000       0.000      13.120       3.966       8.394       0.000       0.000       0.000       0.000    7109.210     -21.592       0.000
+      9000          10.51      30.406    6489.077    6519.482       0.000     300.196     300.000       7.875    0      -32.195      16.654     -14.258     -10.461     120.821       7.941      -0.172      -9.955       0.000       0.000      13.430       3.770       8.615       0.000       0.000       0.000       0.000    6485.601     -21.841       0.000
+     10000          10.73      30.360    6434.254    6464.614       0.000     299.742     300.000       7.876    0      -32.286      16.313     -14.321     -10.975     116.697       7.928      -0.357      -9.962       0.000       0.000      13.670       3.581       8.768       0.000       0.000       0.000       0.000    6433.255     -21.943       0.000
+     11000          10.87      30.378    6540.076    6570.454       0.000     299.920     300.000       7.875    0      -34.297      16.318     -14.418     -10.933     116.824       7.970      -0.427      -9.982       0.000       0.000      13.736       3.545       8.835       0.000       0.000       0.000       0.000    6541.829     -21.925       0.000
+     12000          11.00      30.478    6669.691    6700.169       0.009     300.906     300.000       7.874    0      -35.833      16.450     -14.512     -10.765     117.434       8.023      -0.452     -10.005       0.000       0.000      13.736       3.589       8.877       0.000       0.000       0.000       0.000    6672.923     -21.858       0.000
+     13000          11.10      30.506    6766.713    6797.220       0.005     301.191     300.000       7.873    0      -36.359      16.592     -14.561     -10.696     117.456       8.066      -0.452     -10.019       0.000       0.000      13.712       3.658       8.900       0.000       0.000       0.000       0.000    6770.168     -21.793       0.000
+     14000          11.15      30.401    6801.745    6832.146       0.000     300.154     300.000       7.873    0      -36.413      16.675     -14.571     -10.701     117.180       8.084      -0.448     -10.022       0.000       0.000      13.698       3.697       8.911       0.000       0.000       0.000       0.000    6805.083     -21.765       0.000
+     15000          11.20      30.397    6809.225    6839.622       0.000     300.113     300.000       7.873    0      -36.364      16.776     -14.569     -10.746     116.704       8.100      -0.445     -10.024       0.000       0.000      13.685       3.737       8.925       0.000       0.000       0.000       0.000    6812.348     -21.743       0.000
+     16000          11.25      30.391    6788.527    6818.918       0.000     300.052     300.000       7.873    0      -36.269      16.885     -14.556     -10.842     116.110       8.111      -0.443     -10.022       0.000       0.000      13.678       3.771       8.940       0.000       0.000       0.000       0.000    6791.453     -21.732       0.000
+     17000          11.28      30.401    6760.284    6790.685       0.000     300.149     300.000       7.872    0      -36.202      16.965     -14.541     -10.949     115.656       8.116      -0.443     -10.020       0.000       0.000      13.676       3.790       8.951       0.000       0.000       0.000       0.000    6763.129     -21.730       0.000
+     18000          11.30      30.403    6729.797    6760.200       0.000     300.167     300.000       7.872    0      -36.155      17.031     -14.526     -11.066     115.265       8.119      -0.444     -10.017       0.000       0.000      13.676       3.803       8.961       0.000       0.000       0.000       0.000    6732.624     -21.733       0.000
+     19000          11.33      30.403    6696.892    6727.295       0.000     300.170     300.000       7.872    0      -36.119      17.093     -14.509     -11.196     114.887       8.120      -0.446     -10.014       0.000       0.000      13.677       3.813       8.971       0.000       0.000       0.000       0.000    6699.747     -21.739       0.000
+     20000          11.35      30.402    6660.715    6691.117       0.000     300.158     300.000       7.872    0      -36.096      17.153     -14.491     -11.334     114.517       8.119      -0.448     -10.011       0.000       0.000      13.680       3.820       8.981       0.000       0.000       0.000       0.000    6663.632     -21.747       0.000
+     21000          11.37      30.399    6620.155    6650.555       0.000     300.134     300.000       7.872    0      -36.084      17.212     -14.473     -11.475     114.161       8.118      -0.451     -10.007       0.000       0.000      13.685       3.826       8.991       0.000       0.000       0.000       0.000    6623.158     -21.757       0.000
+     22000          11.39      30.396    6576.158    6606.555       0.000     300.102     300.000       7.872    0      -36.083      17.270     -14.453     -11.614     113.823       8.116      -0.454     -10.004       0.000       0.000      13.690       3.830       9.001       0.000       0.000       0.000       0.000    6579.260     -21.768       0.000
+     23000          11.40      30.408    6548.942    6579.350       0.000     300.216     300.000       7.872    0      -36.088      17.304     -14.440     -11.697     113.602       8.114      -0.457     -10.001       0.000       0.000      13.694       3.832       9.007       0.000       0.000       0.000       0.000    6552.117     -21.776       0.000
+     24000          11.42      30.407    6504.940    6535.347       0.000     300.211     300.000       7.872    0      -36.105      17.355     -14.418     -11.820     113.245       8.110      -0.461      -9.996       0.000       0.000      13.701       3.833       9.016       0.000       0.000       0.000       0.000    6508.245     -21.792       0.000
+     25000          11.44      30.405    6458.121    6488.526       0.000     300.186     300.000       7.872    0      -36.132      17.405     -14.396     -11.930     112.902       8.106      -0.466      -9.992       0.000       0.000      13.710       3.832       9.026       0.000       0.000       0.000       0.000    6461.557     -21.808       0.000
+     26000          11.46      30.400    6408.388    6438.789       0.000     300.142     300.000       7.872    0      -36.165      17.453     -14.374     -12.025     112.587       8.101      -0.471      -9.987       0.000       0.000      13.719       3.831       9.036       0.000       0.000       0.000       0.000    6411.945     -21.825       0.000
+     27000          11.47      30.408    6376.328    6406.737       0.000     300.223     300.000       7.872    0      -36.191      17.483     -14.358     -12.079     112.370       8.098      -0.474      -9.984       0.000       0.000      13.726       3.829       9.043       0.000       0.000       0.000       0.000    6379.971     -21.837       0.000
+     28000          11.49      30.407    6328.358    6358.765       0.000     300.211     300.000       7.872    0      -36.241      17.522     -14.334     -12.148     112.024       8.091      -0.480      -9.979       0.000       0.000      13.737       3.824       9.053       0.000       0.000       0.000       0.000    6332.145     -21.857       0.000
+     29000          11.51      30.402    6277.759    6308.161       0.000     300.162     300.000       7.872    0      -36.291      17.561     -14.311     -12.203     111.721       8.085      -0.486      -9.974       0.000       0.000      13.749       3.819       9.063       0.000       0.000       0.000       0.000    6281.667     -21.877       0.000
+     30000          11.52      30.408    6243.743    6274.152       0.000     300.223     300.000       7.872    0      -36.328      17.585     -14.295     -12.232     111.513       8.080      -0.490      -9.971       0.000       0.000      13.757       3.816       9.069       0.000       0.000       0.000       0.000    6247.736     -21.891       0.000
+     31000          11.54      30.406    6196.205    6226.611       0.000     300.200     300.000       7.872    0      -36.390      17.613     -14.270     -12.265     111.185       8.073      -0.496      -9.966       0.000       0.000      13.771       3.808       9.079       0.000       0.000       0.000       0.000    6200.340     -21.913       0.000
+     32000          11.56      30.398    6144.256    6174.655       0.000     300.125     300.000       7.872    0      -36.447      17.645     -14.247     -12.287     110.917       8.066      -0.502      -9.961       0.000       0.000      13.784       3.802       9.089       0.000       0.000       0.000       0.000    6148.496     -21.933       0.000
+     33000          11.57      30.407    6113.404    6143.811       0.000     300.213     300.000       7.872    0      -36.495      17.656     -14.230     -12.298     110.681       8.060      -0.507      -9.957       0.000       0.000      13.794       3.795       9.095       0.000       0.000       0.000       0.000    6117.754     -21.950       0.000
+     34000          11.59      30.402    6064.949    6095.351       0.000     300.156     300.000       7.872    0      -36.558      17.677     -14.207     -12.305     110.398       8.052      -0.514      -9.952       0.000       0.000      13.809       3.786       9.104       0.000       0.000       0.000       0.000    6069.421     -21.972       0.000
+     35000          11.60      30.407    6031.505    6061.913       0.000     300.212     300.000       7.872    0      -36.603      17.689     -14.190     -12.307     110.198       8.047      -0.518      -9.949       0.000       0.000      13.820       3.779       9.110       0.000       0.000       0.000       0.000    6036.065     -21.987       0.000
+     36000          11.62      30.403    5986.329    6016.732       0.000     300.168     300.000       7.872    0      -36.670      17.700     -14.166     -12.305     109.905       8.038      -0.525      -9.944       0.000       0.000      13.836       3.769       9.119       0.000       0.000       0.000       0.000    5991.030     -22.011       0.000
+     37000          11.63      30.406    5951.682    5982.088       0.000     300.203     300.000       7.872    0      -36.711      17.712     -14.151     -12.300     109.731       8.033      -0.530      -9.941       0.000       0.000      13.847       3.762       9.126       0.000       0.000       0.000       0.000    5956.453     -22.026       0.000
+     38000          11.65      30.404    5906.407    5936.811       0.000     300.176     300.000       7.872    0      -36.784      17.712     -14.125     -12.293     109.409       8.023      -0.537      -9.935       0.000       0.000      13.866       3.749       9.135       0.000       0.000       0.000       0.000    5911.347     -22.052       0.000
+     39000          11.66      30.404    5870.670    5901.074       0.000     300.179     300.000       7.872    0      -36.820      17.725     -14.111     -12.282     109.264       8.018      -0.542      -9.932       0.000       0.000      13.877       3.743       9.142       0.000       0.000       0.000       0.000    5875.661     -22.066       0.000
+     40000          11.68      30.403    5832.437    5862.840       0.000     300.168     300.000       7.872    0      -36.886      17.715     -14.087     -12.274     108.960       8.009      -0.549      -9.927       0.000       0.000      13.895       3.729       9.150       0.000       0.000       0.000       0.000    5837.603     -22.092       0.000
+     41000          11.69      30.404    5797.640    5828.044       0.000     300.181     300.000       7.872    0      -36.920      17.724     -14.073     -12.261     108.821       8.004      -0.554      -9.924       0.000       0.000      13.907       3.723       9.157       0.000       0.000       0.000       0.000    5802.857     -22.106       0.000
+     42000          11.71      30.401    5761.536    5791.938       0.000     300.152     300.000       7.872    0      -36.981      17.708     -14.051     -12.252     108.532       7.995      -0.561      -9.919       0.000       0.000      13.925       3.708       9.164       0.000       0.000       0.000       0.000    5766.926     -22.131       0.000
+     43000          11.72      30.404    5728.782    5759.187       0.000     300.185     300.000       7.872    0      -37.012      17.711     -14.037     -12.239     108.391       7.990      -0.566      -9.917       0.000       0.000      13.937       3.701       9.171       0.000       0.000       0.000       0.000    5734.231     -22.145       0.000
+     44000          11.74      30.399    5693.121    5723.520       0.000     300.126     300.000       7.872    0      -37.065      17.695     -14.016     -12.229     108.135       7.982      -0.573      -9.912       0.000       0.000      13.956       3.687       9.179       0.000       0.000       0.000       0.000    5698.725     -22.169       0.000
+     45000          11.75      30.404    5664.017    5694.421       0.000     300.179     300.000       7.872    0      -37.095      17.690     -14.002     -12.218     107.982       7.977      -0.577      -9.910       0.000       0.000      13.968       3.679       9.185       0.000       0.000       0.000       0.000    5669.699     -22.184       0.000
+     46000          11.77      30.395    5625.469    5655.864       0.000     300.089     300.000       7.872    0      -37.135      17.680     -13.983     -12.204     107.778       7.970      -0.584      -9.906       0.000       0.000      13.986       3.667       9.193       0.000       0.000       0.000       0.000    5631.261     -22.205       0.000
+     47000          11.78      30.402    5601.602    5632.004       0.000     300.158     300.000       7.872    0      -37.165      17.665     -13.969     -12.198     107.613       7.964      -0.589      -9.903       0.000       0.000      13.999       3.658       9.198       0.000       0.000       0.000       0.000    5607.498     -22.221       0.000
+     48000          11.80      30.391    5559.648    5590.039       0.000     300.052     300.000       7.872    0      -37.191      17.663     -13.952     -12.179     107.455       7.959      -0.595      -9.900       0.000       0.000      14.015       3.648       9.207       0.000       0.000       0.000       0.000    5565.606     -22.240       0.000
+     49000          11.81      30.399    5541.589    5571.989       0.000     300.131     300.000       7.872    0      -37.220      17.638     -13.939     -12.178     107.283       7.953      -0.600      -9.898       0.000       0.000      14.029       3.637       9.212       0.000       0.000       0.000       0.000    5547.674     -22.256       0.000
+     50000          11.83      30.402    5511.318    5541.719       0.000     300.155     300.000       7.872    0      -37.233      17.637     -13.928     -12.164     107.185       7.950      -0.604      -9.896       0.000       0.000      14.040       3.631       9.218       0.000       0.000       0.000       0.000    5517.433     -22.269       0.000