USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 hydrogens (47 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 DAL H2 : A 1 DAL N : A 11 DSN C :(H bumps) USER MOD NoAdj-H: A 3 DPR H : A 3 DPR N : A 2 GLN C :(H bumps) USER MOD NoAdj-H: A 4 DCY H2 : A 4 DCY N : A 3 DPR C :(H bumps) USER MOD NoAdj-H: A 5 DLY H2 : A 5 DLY N : A 4 DCY C :(H bumps) USER MOD NoAdj-H: A 5 DLY H : A 5 DLY N : A 4 DCY C :(H bumps) USER MOD NoAdj-H: A 8 DTY H2 : A 8 DTY N : A 7 SER C :(H bumps) USER MOD NoAdj-H: A 8 DTY H : A 8 DTY N : A 7 SER C :(H bumps) USER MOD NoAdj-H: A 9 DCY H2 : A 9 DCY N : A 8 DTY C :(H bumps) USER MOD NoAdj-H: A 9 DCY H : A 9 DCY N : A 8 DTY C :(H bumps) USER MOD NoAdj-H: A 11 DSN H2 : A 11 DSN N : A 10 PRO C :(H bumps) USER MOD NoAdj-H: A 11 DSN H : A 11 DSN N : A 10 PRO C :(H bumps) USER MOD Single : A 2 GLN : amide:sc=-0.00238 K(o=-0.0024,f=-1.2) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 DTY OH : rot 180:sc= 0 USER MOD Single : A 11 DSN OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 31.004 37.001 12.726 1.00 0.00 N HETATM 2 CA DAL A 1 31.586 36.753 11.423 1.00 0.00 C HETATM 3 CB DAL A 1 31.059 35.480 10.746 1.00 0.00 C HETATM 4 C DAL A 1 33.103 36.760 11.388 1.00 0.00 C HETATM 5 O DAL A 1 33.629 36.583 10.286 1.00 0.00 O HETATM 0 HB3 DAL A 1 31.283 34.616 11.372 1.00 0.00 H new HETATM 0 HB2 DAL A 1 29.980 35.560 10.610 1.00 0.00 H new HETATM 0 HB1 DAL A 1 31.539 35.359 9.775 1.00 0.00 H new HETATM 0 HA DAL A 1 31.250 37.616 10.848 1.00 0.00 H new HETATM 0 H DAL A 1 30.313 36.355 13.107 1.00 0.00 H new ATOM 11 N GLN A 2 33.799 37.027 12.496 1.00 0.00 N ATOM 12 CA GLN A 2 35.231 37.270 12.579 1.00 0.00 C ATOM 13 C GLN A 2 36.012 35.992 12.342 1.00 0.00 C ATOM 14 O GLN A 2 35.639 34.937 12.853 1.00 0.00 O ATOM 15 CB GLN A 2 35.626 37.859 13.929 1.00 0.00 C ATOM 16 CG GLN A 2 35.212 39.319 14.052 1.00 0.00 C ATOM 17 CD GLN A 2 35.769 39.999 15.292 1.00 0.00 C ATOM 18 OE1 GLN A 2 36.637 39.455 15.966 1.00 0.00 O ATOM 19 NE2 GLN A 2 35.307 41.233 15.519 1.00 0.00 N ATOM 0 H GLN A 2 33.347 37.081 13.409 1.00 0.00 H new ATOM 0 HA GLN A 2 35.475 37.993 11.800 1.00 0.00 H new ATOM 0 HB2 GLN A 2 35.161 37.281 14.728 1.00 0.00 H new ATOM 0 HB3 GLN A 2 36.705 37.775 14.061 1.00 0.00 H new ATOM 0 HG2 GLN A 2 35.547 39.860 13.167 1.00 0.00 H new ATOM 0 HG3 GLN A 2 34.124 39.381 14.070 1.00 0.00 H new ATOM 0 HE21 GLN A 2 34.582 41.625 14.918 1.00 0.00 H new ATOM 0 HE22 GLN A 2 35.679 41.782 16.294 1.00 0.00 H new HETATM 28 N DPR A 3 37.134 36.063 11.623 1.00 0.00 N HETATM 29 CA DPR A 3 38.195 35.089 11.480 1.00 0.00 C HETATM 30 CB DPR A 3 39.287 35.724 10.630 1.00 0.00 C HETATM 31 CG DPR A 3 39.067 37.229 10.715 1.00 0.00 C HETATM 32 CD DPR A 3 37.595 37.330 11.083 1.00 0.00 C HETATM 33 C DPR A 3 37.538 33.831 10.945 1.00 0.00 C HETATM 34 O DPR A 3 36.761 33.956 10.004 1.00 0.00 O HETATM 0 HG3 DPR A 3 39.706 37.690 11.469 1.00 0.00 H new HETATM 0 HG2 DPR A 3 39.283 37.724 9.768 1.00 0.00 H new HETATM 0 HD3 DPR A 3 37.008 37.596 10.204 1.00 0.00 H new HETATM 0 HD2 DPR A 3 37.448 38.123 11.816 1.00 0.00 H new HETATM 0 HB3 DPR A 3 40.276 35.453 11.000 1.00 0.00 H new HETATM 0 HB2 DPR A 3 39.227 35.379 9.598 1.00 0.00 H new HETATM 0 HA DPR A 3 38.703 34.794 12.398 1.00 0.00 H new HETATM 42 N DCY A 4 37.831 32.597 11.388 1.00 0.00 N HETATM 43 CA DCY A 4 37.057 31.386 11.226 1.00 0.00 C HETATM 44 C DCY A 4 38.081 30.312 11.580 1.00 0.00 C HETATM 45 O DCY A 4 39.123 30.538 12.176 1.00 0.00 O HETATM 46 CB DCY A 4 35.843 31.460 12.149 1.00 0.00 C HETATM 47 SG DCY A 4 34.613 30.170 11.862 1.00 0.00 S HETATM 0 HB3 DCY A 4 36.183 31.398 13.183 1.00 0.00 H new HETATM 0 HB2 DCY A 4 35.367 32.433 12.027 1.00 0.00 H new HETATM 0 HA DCY A 4 36.630 31.197 10.241 1.00 0.00 H new HETATM 0 H DCY A 4 38.808 32.543 11.675 1.00 0.00 H new HETATM 52 N DLY A 5 37.721 29.108 11.126 1.00 0.00 N HETATM 53 CA DLY A 5 38.416 27.877 11.432 1.00 0.00 C HETATM 54 C DLY A 5 38.604 27.648 12.931 1.00 0.00 C HETATM 55 O DLY A 5 37.646 27.518 13.689 1.00 0.00 O HETATM 56 CB DLY A 5 37.625 26.732 10.809 1.00 0.00 C HETATM 57 CG DLY A 5 38.299 25.380 11.033 1.00 0.00 C HETATM 58 CD DLY A 5 39.351 25.255 9.934 1.00 0.00 C HETATM 59 CE DLY A 5 40.278 24.117 10.349 1.00 0.00 C HETATM 60 NZ DLY A 5 41.248 23.940 9.248 1.00 0.00 N HETATM 0 HZ2 DLY A 5 41.970 23.223 9.315 1.00 0.00 H new HETATM 0 HZ1 DLY A 5 41.195 24.535 8.421 1.00 0.00 H new HETATM 0 HG3 DLY A 5 38.757 25.330 12.021 1.00 0.00 H new HETATM 0 HG2 DLY A 5 37.575 24.567 10.976 1.00 0.00 H new HETATM 0 HE3 DLY A 5 40.790 24.355 11.282 1.00 0.00 H new HETATM 0 HE2 DLY A 5 39.714 23.200 10.519 1.00 0.00 H new HETATM 0 HD3 DLY A 5 38.884 25.044 8.972 1.00 0.00 H new HETATM 0 HD2 DLY A 5 39.906 26.186 9.821 1.00 0.00 H new HETATM 0 HB3 DLY A 5 36.622 26.711 11.234 1.00 0.00 H new HETATM 0 HB2 DLY A 5 37.514 26.909 9.739 1.00 0.00 H new HETATM 0 HA DLY A 5 39.422 27.934 11.017 1.00 0.00 H new ATOM 74 N ASP A 6 39.883 27.584 13.290 1.00 0.00 N ATOM 75 CA ASP A 6 40.282 27.433 14.678 1.00 0.00 C ATOM 76 C ASP A 6 40.291 28.706 15.504 1.00 0.00 C ATOM 77 O ASP A 6 40.530 28.569 16.707 1.00 0.00 O ATOM 78 CB ASP A 6 41.677 26.831 14.747 1.00 0.00 C ATOM 79 CG ASP A 6 42.807 27.602 14.089 1.00 0.00 C ATOM 80 OD1 ASP A 6 43.977 27.588 14.546 1.00 0.00 O ATOM 81 OD2 ASP A 6 42.628 28.329 13.083 1.00 0.00 O ATOM 0 H ASP A 6 40.661 27.635 12.632 1.00 0.00 H new ATOM 0 HA ASP A 6 39.517 26.788 15.110 1.00 0.00 H new ATOM 0 HB2 ASP A 6 41.932 26.692 15.798 1.00 0.00 H new ATOM 0 HB3 ASP A 6 41.638 25.840 14.295 1.00 0.00 H new ATOM 86 N SER A 7 39.985 29.874 14.942 1.00 0.00 N ATOM 87 CA SER A 7 40.056 31.131 15.673 1.00 0.00 C ATOM 88 C SER A 7 39.104 32.154 15.091 1.00 0.00 C ATOM 89 O SER A 7 39.293 32.751 14.037 1.00 0.00 O ATOM 90 CB SER A 7 41.466 31.647 15.403 1.00 0.00 C ATOM 91 OG SER A 7 42.441 30.954 16.152 1.00 0.00 O ATOM 0 H SER A 7 39.683 29.972 13.973 1.00 0.00 H new ATOM 0 HA SER A 7 39.812 30.982 16.725 1.00 0.00 H new ATOM 0 HB2 SER A 7 41.689 31.549 14.341 1.00 0.00 H new ATOM 0 HB3 SER A 7 41.514 32.709 15.642 1.00 0.00 H new ATOM 0 HG SER A 7 43.329 31.315 15.947 1.00 0.00 H new HETATM 97 N DTY A 8 38.000 32.402 15.806 1.00 0.00 N HETATM 98 CA DTY A 8 36.900 33.232 15.361 1.00 0.00 C HETATM 99 C DTY A 8 35.572 32.519 15.530 1.00 0.00 C HETATM 100 O DTY A 8 35.583 31.513 16.239 1.00 0.00 O HETATM 101 CB DTY A 8 36.871 34.597 16.057 1.00 0.00 C HETATM 102 CG DTY A 8 38.258 35.183 16.106 1.00 0.00 C HETATM 103 CD1 DTY A 8 38.636 36.097 15.115 1.00 0.00 C HETATM 104 CD2 DTY A 8 39.136 34.921 17.165 1.00 0.00 C HETATM 105 CE1 DTY A 8 39.863 36.779 15.147 1.00 0.00 C HETATM 106 CE2 DTY A 8 40.282 35.704 17.326 1.00 0.00 C HETATM 107 CZ DTY A 8 40.639 36.612 16.311 1.00 0.00 C HETATM 108 OH DTY A 8 41.826 37.275 16.272 1.00 0.00 O HETATM 0 HH DTY A 8 42.315 37.120 17.107 1.00 0.00 H new HETATM 0 HE2 DTY A 8 40.891 35.613 18.225 1.00 0.00 H new HETATM 0 HE1 DTY A 8 40.196 37.403 14.318 1.00 0.00 H new HETATM 0 HD2 DTY A 8 38.926 34.109 17.861 1.00 0.00 H new HETATM 0 HD1 DTY A 8 37.952 36.286 14.288 1.00 0.00 H new HETATM 0 HB3 DTY A 8 36.201 35.272 15.524 1.00 0.00 H new HETATM 0 HB2 DTY A 8 36.477 34.490 17.068 1.00 0.00 H new HETATM 0 HA DTY A 8 37.064 33.418 14.299 1.00 0.00 H new HETATM 118 N DCY A 9 34.484 32.965 14.905 1.00 0.00 N HETATM 119 CA DCY A 9 33.100 32.546 15.006 1.00 0.00 C HETATM 120 C DCY A 9 32.152 33.707 15.271 1.00 0.00 C HETATM 121 O DCY A 9 31.464 34.120 14.341 1.00 0.00 O HETATM 122 CB DCY A 9 32.722 31.696 13.797 1.00 0.00 C HETATM 123 SG DCY A 9 33.639 30.135 13.651 1.00 0.00 S HETATM 0 HB3 DCY A 9 31.656 31.472 13.846 1.00 0.00 H new HETATM 0 HB2 DCY A 9 32.884 32.283 12.893 1.00 0.00 H new HETATM 0 HA DCY A 9 32.992 31.913 15.887 1.00 0.00 H new ATOM 128 N PRO A 10 32.057 34.246 16.498 1.00 0.00 N ATOM 129 CA PRO A 10 31.126 35.296 16.863 1.00 0.00 C ATOM 130 C PRO A 10 31.272 36.532 16.002 1.00 0.00 C ATOM 131 O PRO A 10 32.398 36.966 15.767 1.00 0.00 O ATOM 132 CB PRO A 10 31.382 35.669 18.317 1.00 0.00 C ATOM 133 CG PRO A 10 32.126 34.457 18.873 1.00 0.00 C ATOM 134 CD PRO A 10 32.849 33.889 17.657 1.00 0.00 C ATOM 0 HA PRO A 10 30.114 34.919 16.713 1.00 0.00 H new ATOM 0 HB2 PRO A 10 31.978 36.578 18.399 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.451 35.849 18.855 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.826 34.742 19.658 1.00 0.00 H new ATOM 0 HG3 PRO A 10 31.440 33.730 19.307 1.00 0.00 H new ATOM 0 HD2 PRO A 10 33.856 34.299 17.579 1.00 0.00 H new ATOM 0 HD3 PRO A 10 32.951 32.807 17.738 1.00 0.00 H new HETATM 142 N DSN A 11 30.161 37.069 15.484 1.00 0.00 N HETATM 143 CA DSN A 11 30.222 38.267 14.678 1.00 0.00 C HETATM 144 C DSN A 11 30.831 38.201 13.280 1.00 0.00 C HETATM 145 O DSN A 11 31.151 39.229 12.680 1.00 0.00 O HETATM 146 CB DSN A 11 28.802 38.808 14.585 1.00 0.00 C HETATM 147 OG DSN A 11 28.068 37.818 13.916 1.00 0.00 O HETATM 0 HG DSN A 11 27.136 38.107 13.825 1.00 0.00 H new HETATM 0 HB3 DSN A 11 28.390 39.001 15.575 1.00 0.00 H new HETATM 0 HB2 DSN A 11 28.776 39.752 14.040 1.00 0.00 H new HETATM 0 HA DSN A 11 30.935 38.907 15.197 1.00 0.00 H new TER 153 DSN A 11