*HEADER    DE NOVO PROTEIN                         13-NOV-16   5TWI              
*TITLE     ALPHA HELIX NUCLEATION BY A SIMPLE CYCLIC TETRAPEPTIDE                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CYCLIC TETRAPEPTIDE ALA-ARG-ALA-UN1;                       
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: CHEIROGALEUS MAJOR;                             
*SOURCE   4 ORGANISM_TAXID: 47177                                                
*KEYWDS    ALPHA TURN, HELIX CAP, DE NOVO PROTEIN                                
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    5                                                                     
*AUTHOR    H.N.HOANG,D.P.FAIRLIE                                                 
*REVDAT   2   15-NOV-23 5TWI    1                                                
*REVDAT   1   14-DEC-16 5TWI    0                                                
# Restraints file 1: arahe_noetable.tbl
!ARAhomoE-NH2 NOE Assignment Table (from visual inspection)

! Cyclic arahomoE-NH2

!ala1
assi(resi 1  and name  HA  )(resi  2  and name  HN )       0.0 0.0 	3.5	  ! (7)m
assi(resi 1  and name  HA  )(resi  1  and name  HN )       0.0 0.0 	3.5	  ! (11)m adjusted to m
assi(resi 1  and name  HA  )(resi  3  and name  HN )       0.0 0.0 	6.0	  ! (2)vw
assi(resi 1  and name  HB*  )(resi  2  and name  HN)       0.0 0.0 	4.2	  ! (10)S + 1.5
assi(resi 1  and name  HB*  )(resi  3  and name  HN)       0.0 0.0 	6.0	  ! (2)VW 
assi(resi 1  and name  HN  )(resi  4  and name  HD1)       0.0 0.0 	3.5	  ! (8)m
assi(resi 1  and name  HN  )(resi  4  and name  HD2 )       0.0 0.0 	3.5	  ! (9)m
assi(resi 1  and name  HN  )(resi  2  and name  HN )       0.0 0.0 	3.5	  ! (7)M

!ARG2
assi(resi 2  and name  HN  )(resi  2  and name  HA )       0.0 0.0 	3.5	  ! (11)s adjusted to m
assi(resi 2  and name  HA  )(resi  3  and name  HN )       0.0 0.0 	6.0       ! (3)VW 
assi(resi 2  and name  HA  )(resi  4  and name  HN )       0.0 0.0 	6.0       ! (3) Vw 
assi(resi 2  and name  HB*  )(resi  3  and name  HN )       0.0 0.0 	6.0       ! (5) w +1
assi(resi 2  and name  HN  )(resi  3  and name  HN )       0.0 0.0 	3.5       ! (7) M

!ALA3
assi(resi 3  and name  HA  )(resi  4  and name  HN )       0.0 0.0 	3.5	  ! (7)  m
assi(resi 3  and name  HA  )(resi  4  and name  H1 )       0.0 0.0 	6.0	  ! (2) vw
assi(resi 3  and name  HA  )(resi  4  and name  H2 )       0.0 0.0 	5.0	  ! (5) w
assi(resi 3  and name  HB*  )(resi  4  and name  HN )       0.0 0.0 	6.0	  ! (2) vw
assi(resi 3  and name  HN  )(resi  4  and name  HN )       0.0 0.0 	3.5	  ! (9) M

!homoGlu4
assi(resi 4  and name  HA  )(resi  4  and name  HN )       0.0 0.0 	3.5       ! (10)m adjusted to m
assi(resi 4  and name  HA  )(resi  4  and name  H2 )       0.0 0.0 	5.0       ! (9)M adjusted to w
assi(resi 4  and name  HA  )(resi  4  and name  H1 )       0.0 0.0 	5.0       ! (5)w
assi(resi 4  and name  HB*  )(resi  4  and name  H2 )       0.0 0.0 	6.0       ! (1)vw
assi(resi 4  and name  HN  )(resi  4  and name  H2 )       0.0 0.0 	3.5       ! (7)M

!H-Bonds
assign (resid  4 and name  OZ1     )(resid 4 and name  HN    ) 1.88 0.3 0.42
assign (resid  4 and name  OZ1     )(resid 4 and name  N     ) 2.88 0.3 0.42

assign (resid  1 and name  O     )(resid 4 and name  H2    ) 1.88 0.3 0.42
assign (resid  1 and name  O     )(resid 4 and name  NT     ) 2.88 0.3 0.42
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H    ALA   1           HN       ALA   1 -23.684 -49.655 -38.387
    2    HA   ALA   1           HA       ALA   1 -26.114 -51.049 -38.447
    3    HB1  ALA   1           HB1      ALA   1 -24.796 -51.188 -40.375
    4    HB2  ALA   1           HB2      ALA   1 -24.747 -52.812 -39.691
    5    HB3  ALA   1           HB3      ALA   1 -23.376 -51.723 -39.477
    6    H    ARG   2           HN       ARG   2 -23.338 -53.108 -37.924
    7    HA   ARG   2           HA       ARG   2 -24.752 -54.683 -36.029
    8    HB2  ARG   2           HB2      ARG   2 -22.869 -56.129 -35.992
    9    HB3  ARG   2           HB1      ARG   2 -23.028 -55.561 -37.644
   10    HG2  ARG   2           HG2      ARG   2 -21.095 -54.389 -35.654
   11    HG3  ARG   2           HG1      ARG   2 -20.690 -55.686 -36.774
   12    HD2  ARG   2           HD2      ARG   2 -21.588 -52.899 -37.506
   13    HD3  ARG   2           HD1      ARG   2 -19.956 -53.541 -37.644
   14    HE   ARG   2           HE       ARG   2 -22.056 -53.850 -39.517
   15   HH11  ARG   2          HH11      ARG   2 -19.313 -55.560 -38.159
   16   HH12  ARG   2          HH12      ARG   2 -19.128 -56.597 -39.532
   17   HH21  ARG   2          HH21      ARG   2 -21.799 -55.218 -41.320
   18   HH22  ARG   2          HH22      ARG   2 -20.536 -56.402 -41.326
   19    H    ALA   3           HN       ALA   3 -22.195 -52.257 -35.769
   20    HA   ALA   3           HA       ALA   3 -21.763 -52.696 -32.983
   21    HB1  ALA   3           HB1      ALA   3 -20.001 -51.804 -34.440
   22    HB2  ALA   3           HB2      ALA   3 -20.325 -50.742 -33.070
   23    HB3  ALA   3           HB3      ALA   3 -20.949 -50.335 -34.668
   24   H1C1  UN1   4           HD1      GLU   4 -23.282 -47.923 -37.156
   25   H1C2  UN1   4           HD2      GLU   4 -24.819 -47.170 -36.744
   26    HA   UN1   4           HA       GLU   4 -24.675 -49.277 -32.309
   27   H5C1  UN1   4           HB1      GLU   4 -24.797 -47.285 -33.334
   28   H5C2  UN1   4           HB2      GLU   4 -25.779 -47.956 -34.624
   29   H6C1  UN1   4           HG1      GLU   4 -22.933 -48.593 -34.871
   30   H6C2  UN1   4           HG2      GLU   4 -23.291 -46.870 -34.919
   31    H    UN1   4           HN       GLU   4 -23.688 -50.382 -34.842
   32    HN1  NH2   5           H1       GLU   4 -25.268 -51.886 -33.790
   33    HN2  NH2   5           H2       GLU   4 -26.962 -51.918 -33.977
  Start of MODEL    2
    1    H    ALA   1           HN       ALA   1 -23.744 -49.372 -38.254
    2    HA   ALA   1           HA       ALA   1 -26.144 -50.800 -38.389
    3    HB1  ALA   1           HB1      ALA   1 -24.732 -52.491 -39.695
    4    HB2  ALA   1           HB2      ALA   1 -23.393 -51.373 -39.436
    5    HB3  ALA   1           HB3      ALA   1 -24.827 -50.842 -40.314
    6    H    ARG   2           HN       ARG   2 -23.271 -52.757 -37.870
    7    HA   ARG   2           HA       ARG   2 -24.694 -54.498 -36.107
    8    HB2  ARG   2           HB2      ARG   2 -22.595 -55.771 -35.993
    9    HB3  ARG   2           HB1      ARG   2 -23.040 -55.397 -37.651
   10    HG2  ARG   2           HG2      ARG   2 -21.409 -53.570 -37.674
   11    HG3  ARG   2           HG1      ARG   2 -20.959 -53.960 -36.013
   12    HD2  ARG   2           HD2      ARG   2 -20.250 -56.190 -36.731
   13    HD3  ARG   2           HD1      ARG   2 -20.700 -55.799 -38.391
   14    HE   ARG   2           HE       ARG   2 -18.886 -53.868 -37.488
   15   HH11  ARG   2          HH11      ARG   2 -18.945 -57.278 -38.279
   16   HH12  ARG   2          HH12      ARG   2 -17.277 -57.325 -38.741
   17   HH21  ARG   2          HH21      ARG   2 -16.690 -53.936 -38.099
   18   HH22  ARG   2          HH22      ARG   2 -15.997 -55.428 -38.639
   19    H    ALA   3           HN       ALA   3 -22.140 -52.076 -35.693
   20    HA   ALA   3           HA       ALA   3 -21.762 -52.621 -32.925
   21    HB1  ALA   3           HB1      ALA   3 -19.988 -51.633 -34.292
   22    HB2  ALA   3           HB2      ALA   3 -20.370 -50.622 -32.899
   23    HB3  ALA   3           HB3      ALA   3 -20.964 -50.179 -34.500
   24   H1C1  UN1   4           HD1      GLU   4 -23.349 -47.713 -36.917
   25   H1C2  UN1   4           HD2      GLU   4 -24.900 -47.003 -36.485
   26    HA   UN1   4           HA       GLU   4 -24.753 -49.295 -32.140
   27   H5C1  UN1   4           HB1      GLU   4 -24.905 -47.266 -33.086
   28   H5C2  UN1   4           HB2      GLU   4 -25.863 -47.905 -34.410
   29   H6C1  UN1   4           HG1      GLU   4 -23.004 -48.478 -34.662
   30   H6C2  UN1   4           HG2      GLU   4 -23.391 -46.760 -34.636
   31    H    UN1   4           HN       GLU   4 -23.713 -50.271 -34.704
   32    HN1  NH2   5           H1       GLU   4 -25.268 -51.835 -33.831
   33    HN2  NH2   5           H2       GLU   4 -26.964 -51.903 -33.987
  Start of MODEL    3
    1    H    ALA   1           HN       ALA   1 -23.766 -48.939 -38.073
    2    HA   ALA   1           HA       ALA   1 -26.247 -50.188 -38.390
    3    HB1  ALA   1           HB1      ALA   1 -23.554 -50.708 -39.601
    4    HB2  ALA   1           HB2      ALA   1 -24.975 -49.962 -40.331
    5    HB3  ALA   1           HB3      ALA   1 -24.956 -51.696 -40.011
    6    H    ARG   2           HN       ARG   2 -23.454 -52.329 -38.270
    7    HA   ARG   2           HA       ARG   2 -24.941 -54.308 -36.840
    8    HB2  ARG   2           HB2      ARG   2 -23.287 -54.908 -38.559
    9    HB3  ARG   2           HB1      ARG   2 -22.005 -54.228 -37.567
   10    HG2  ARG   2           HG2      ARG   2 -22.440 -55.905 -35.846
   11    HG3  ARG   2           HG1      ARG   2 -23.732 -56.586 -36.837
   12    HD2  ARG   2           HD2      ARG   2 -22.107 -57.101 -38.594
   13    HD3  ARG   2           HD1      ARG   2 -20.818 -56.418 -37.603
   14    HE   ARG   2           HE       ARG   2 -22.106 -58.415 -36.123
   15   HH11  ARG   2          HH11      ARG   2 -20.079 -58.118 -38.963
   16   HH12  ARG   2          HH12      ARG   2 -19.385 -59.693 -38.782
   17   HH21  ARG   2          HH21      ARG   2 -21.188 -60.489 -35.890
   18   HH22  ARG   2          HH22      ARG   2 -20.014 -61.040 -37.038
   19    H    ALA   3           HN       ALA   3 -22.217 -52.171 -36.044
   20    HA   ALA   3           HA       ALA   3 -21.880 -53.186 -33.416
   21    HB1  ALA   3           HB1      ALA   3 -20.385 -51.293 -33.060
   22    HB2  ALA   3           HB2      ALA   3 -20.955 -50.555 -34.557
   23    HB3  ALA   3           HB3      ALA   3 -20.060 -52.074 -34.608
   24   H1C1  UN1   4           HD1      GLU   4 -23.245 -47.575 -36.470
   25   H1C2  UN1   4           HD2      GLU   4 -24.746 -46.867 -35.882
   26    HA   UN1   4           HA       GLU   4 -24.676 -49.896 -32.010
   27   H5C1  UN1   4           HB1      GLU   4 -24.719 -47.729 -32.584
   28   H5C2  UN1   4           HB2      GLU   4 -25.731 -48.071 -33.975
   29   H6C1  UN1   4           HG1      GLU   4 -22.914 -48.744 -34.394
   30   H6C2  UN1   4           HG2      GLU   4 -23.200 -47.040 -34.056
   31    H    UN1   4           HN       GLU   4 -23.714 -50.460 -34.724
   32    HN1  NH2   5           H1       GLU   4 -25.345 -52.062 -34.126
   33    HN2  NH2   5           H2       GLU   4 -27.045 -52.017 -34.249
  Start of MODEL    4
    1    H    ALA   1           HN       ALA   1 -24.095 -49.056 -38.147
    2    HA   ALA   1           HA       ALA   1 -26.402 -50.638 -38.267
    3    HB1  ALA   1           HB1      ALA   1 -23.711 -50.880 -39.567
    4    HB2  ALA   1           HB2      ALA   1 -25.249 -50.388 -40.277
    5    HB3  ALA   1           HB3      ALA   1 -24.978 -52.076 -39.841
    6    H    ARG   2           HN       ARG   2 -23.293 -52.289 -38.065
    7    HA   ARG   2           HA       ARG   2 -24.430 -54.400 -36.503
    8    HB2  ARG   2           HB2      ARG   2 -21.593 -53.847 -37.380
    9    HB3  ARG   2           HB1      ARG   2 -22.100 -55.310 -36.547
   10    HG2  ARG   2           HG2      ARG   2 -23.406 -56.025 -38.366
   11    HG3  ARG   2           HG1      ARG   2 -23.352 -54.435 -39.129
   12    HD2  ARG   2           HD2      ARG   2 -20.950 -56.211 -38.710
   13    HD3  ARG   2           HD1      ARG   2 -21.876 -56.130 -40.209
   14    HE   ARG   2           HE       ARG   2 -19.864 -54.336 -39.383
   15   HH11  ARG   2          HH11      ARG   2 -22.984 -54.362 -40.978
   16   HH12  ARG   2          HH12      ARG   2 -22.703 -52.876 -41.818
   17   HH21  ARG   2          HH21      ARG   2 -19.501 -52.380 -40.502
   18   HH22  ARG   2          HH22      ARG   2 -20.727 -51.755 -41.554
   19    H    ALA   3           HN       ALA   3 -22.061 -51.827 -35.867
   20    HA   ALA   3           HA       ALA   3 -21.608 -52.630 -33.178
   21    HB1  ALA   3           HB1      ALA   3 -19.876 -51.434 -34.322
   22    HB2  ALA   3           HB2      ALA   3 -20.428 -50.450 -32.966
   23    HB3  ALA   3           HB3      ALA   3 -20.949 -50.064 -34.606
   24   H1C1  UN1   4           HD1      GLU   4 -23.733 -47.502 -36.688
   25   H1C2  UN1   4           HD2      GLU   4 -25.297 -46.951 -36.097
   26    HA   UN1   4           HA       GLU   4 -24.776 -49.608 -32.000
   27   H5C1  UN1   4           HB1      GLU   4 -25.037 -47.509 -32.736
   28   H5C2  UN1   4           HB2      GLU   4 -26.058 -48.063 -34.050
   29   H6C1  UN1   4           HG1      GLU   4 -23.194 -48.452 -34.539
   30   H6C2  UN1   4           HG2      GLU   4 -23.674 -46.770 -34.334
   31    H    UN1   4           HN       GLU   4 -23.757 -50.257 -34.672
   32    HN1  NH2   5           H1       GLU   4 -25.186 -51.976 -33.983
   33    HN2  NH2   5           H2       GLU   4 -26.879 -52.150 -34.075
  Start of MODEL    5
    1    H    ALA   1           HN       ALA   1 -23.638 -49.330 -38.213
    2    HA   ALA   1           HA       ALA   1 -25.869 -50.966 -38.608
    3    HB1  ALA   1           HB1      ALA   1 -23.003 -51.248 -39.457
    4    HB2  ALA   1           HB2      ALA   1 -24.396 -50.748 -40.417
    5    HB3  ALA   1           HB3      ALA   1 -24.235 -52.428 -39.905
    6    H    ARG   2           HN       ARG   2 -22.818 -52.584 -37.889
    7    HA   ARG   2           HA       ARG   2 -24.180 -54.610 -36.388
    8    HB2  ARG   2           HB2      ARG   2 -21.264 -54.140 -37.005
    9    HB3  ARG   2           HB1      ARG   2 -21.821 -55.484 -36.021
   10    HG2  ARG   2           HG2      ARG   2 -21.464 -56.259 -38.252
   11    HG3  ARG   2           HG1      ARG   2 -23.197 -56.256 -37.930
   12    HD2  ARG   2           HD2      ARG   2 -23.424 -54.149 -39.144
   13    HD3  ARG   2           HD1      ARG   2 -21.687 -54.120 -39.437
   14    HE   ARG   2           HE       ARG   2 -22.035 -55.514 -41.198
   15   HH11  ARG   2          HH11      ARG   2 -24.779 -55.837 -39.041
   16   HH12  ARG   2          HH12      ARG   2 -25.608 -56.955 -40.069
   17   HH21  ARG   2          HH21      ARG   2 -23.139 -56.981 -42.547
   18   HH22  ARG   2          HH22      ARG   2 -24.680 -57.603 -42.059
   19    H    ALA   3           HN       ALA   3 -21.902 -52.002 -35.603
   20    HA   ALA   3           HA       ALA   3 -21.755 -52.650 -32.843
   21    HB1  ALA   3           HB1      ALA   3 -19.972 -51.414 -33.971
   22    HB2  ALA   3           HB2      ALA   3 -20.591 -50.524 -32.580
   23    HB3  ALA   3           HB3      ALA   3 -21.070 -50.055 -34.212
   24   H1C1  UN1   4           HD1      GLU   4 -23.499 -47.730 -36.753
   25   H1C2  UN1   4           HD2      GLU   4 -25.142 -47.190 -36.429
   26    HA   UN1   4           HA       GLU   4 -25.143 -49.698 -32.198
   27   H5C1  UN1   4           HB1      GLU   4 -25.409 -47.644 -33.058
   28   H5C2  UN1   4           HB2      GLU   4 -26.185 -48.297 -34.490
   29   H6C1  UN1   4           HG1      GLU   4 -23.271 -48.578 -34.514
   30   H6C2  UN1   4           HG2      GLU   4 -23.830 -46.910 -34.443
   31    H    UN1   4           HN       GLU   4 -23.778 -50.422 -34.692
   32    HN1  NH2   5           H1       GLU   4 -25.229 -52.167 -34.081
   33    HN2  NH2   5           H2       GLU   4 -26.889 -52.402 -34.387