Protein in water
   67
    1LIG    c01    1  50.516  50.635  50.917
    1LIG    h01    2  50.442  50.716  50.919
    1LIG    c02    3  50.480  50.530  51.029
    1LIG    h02    4  50.415  50.452  50.986
    1LIG    h03    5  50.418  50.581  51.104
    1LIG    c03    6  50.603  50.464  51.104
    1LIG    h04    7  50.686  50.450  51.035
    1LIG    c04    8  50.580  50.326  51.172
    1LIG    h05    9  50.585  50.242  51.102
    1LIG    h06   10  50.483  50.325  51.222
    1LIG    c05   11  50.693  50.323  51.278
    1LIG    h07   12  50.785  50.281  51.235
    1LIG    h08   13  50.665  50.266  51.368
    1LIG    n06   14  50.717  50.464  51.308
    1LIG    h09   15  50.737  50.504  51.398
    1LIG    n07   16  50.503  50.574  50.783
    1LIG    h10   17  50.491  50.474  50.771
    1LIG    c08   18  50.544  50.552  50.538
    1LIG    h11   19  50.620  50.477  50.565
    1LIG    c09   20  50.594  50.634  50.417
    1LIG    h12   21  50.643  50.731  50.434
    1LIG    c10   22  50.480  50.631  50.313
    1LIG    h13   23  50.456  50.729  50.268
    1LIG    c11   24  50.368  50.544  50.371
    1LIG    h14   25  50.344  50.469  50.295
    1LIG    h15   26  50.278  50.603  50.391
    1LIG    c12   27  50.711  50.651  50.187
    1LIG    h16   28  50.696  50.759  50.198
    1LIG    h17   29  50.693  50.624  50.082
    1LIG    h18   30  50.816  50.629  50.211
    1LIG    c13   31  50.639  50.413  50.273
    1LIG    h19   32  50.577  50.354  50.342
    1LIG    h20   33  50.743  50.387  50.295
    1LIG    h21   34  50.616  50.376  50.172
    1LIG    c14   35  50.249  50.288  50.499
    1LIG    h22   36  50.203  50.351  50.422
    1LIG    n15   37  50.313  50.170  50.431
    1LIG    h23   38  50.341  50.093  50.490
    1LIG    c16   39  50.146  50.287  50.749
    1LIG    h24   40  50.161  50.395  50.757
    1LIG    h25   41  50.231  50.236  50.797
    1LIG    h26   42  50.058  50.262  50.809
    1LIG    c17   43  50.108  50.086  50.601
    1LIG    h27   44  50.083  50.046  50.501
    1LIG    h28   45  50.025  50.056  50.667
    1LIG    h29   46  50.197  50.034  50.638
    1LIG    c18   47  49.994  50.306  50.549
    1LIG    h30   48  49.971  50.275  50.446
    1LIG    h31   49  49.999  50.416  50.551
    1LIG    h32   50  49.909  50.276  50.612
    1LIG    c19   51  50.651  50.697  50.933
    1LIG    n20   52  50.756  50.741  50.943
    1LIG    c21   53  50.658  50.547  51.222
    1LIG    o22   54  50.631  50.660  51.253
    1LIG    c23   55  50.525  50.641  50.664
    1LIG    o24   56  50.531  50.763  50.660
    1LIG    c25   57  50.619  50.568  50.280
    1LIG    n26   58  50.418  50.482  50.496
    1LIG    c27   59  50.365  50.372  50.565
    1LIG    o28   60  50.424  50.331  50.665
    1LIG    c29   61  50.354  50.160  50.298
    1LIG    o30   62  50.327  50.249  50.218
    1LIG    c31   63  50.435  50.029  50.261
    1LIG    f01   64  50.355  49.920  50.273
    1LIG    f02   65  50.485  50.030  50.135
    1LIG    f03   66  50.539  50.011  50.346
    1LIG    c32   67  50.128  50.242  50.599
 100.88900 100.81100 101.29600