USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 93 hydrogens (0 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 Single : A 2 HIS : no HE2:sc= -2.5! C(o=-2.5!,f=-5.5!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 79:sc= -0.768 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -8.197 -0.723 -4.909 1.00 34.15 N ATOM 9 CA HIS A 2 -6.882 -0.225 -5.296 1.00 62.11 C ATOM 10 C HIS A 2 -5.893 -0.348 -4.141 1.00 23.25 C ATOM 11 O HIS A 2 -6.262 -0.200 -2.976 1.00 21.01 O ATOM 12 CB HIS A 2 -6.978 1.232 -5.748 1.00 52.01 C ATOM 13 CG HIS A 2 -5.740 2.028 -5.471 1.00 44.41 C ATOM 14 ND1 HIS A 2 -5.621 2.889 -4.400 1.00 62.03 N ATOM 15 CD2 HIS A 2 -4.560 2.087 -6.132 1.00 62.23 C ATOM 16 CE1 HIS A 2 -4.423 3.445 -4.417 1.00 51.43 C ATOM 17 NE2 HIS A 2 -3.758 2.976 -5.457 1.00 64.40 N ATOM 0 HA HIS A 2 -6.521 -0.832 -6.126 1.00 62.11 H new ATOM 0 HB2 HIS A 2 -7.186 1.259 -6.818 1.00 52.01 H new ATOM 0 HB3 HIS A 2 -7.823 1.704 -5.247 1.00 52.01 H new ATOM 0 HD1 HIS A 2 -6.345 3.068 -3.704 1.00 62.03 H new ATOM 0 HD2 HIS A 2 -4.298 1.538 -7.024 1.00 62.23 H new ATOM 0 HE1 HIS A 2 -4.050 4.162 -3.701 1.00 51.43 H new ATOM 24 N CYS A 3 -4.635 -0.620 -4.472 1.00 2.15 N ATOM 25 CA CYS A 3 -3.592 -0.764 -3.463 1.00 64.40 C ATOM 26 C CYS A 3 -2.314 -0.053 -3.897 1.00 12.13 C ATOM 27 O CYS A 3 -2.144 0.281 -5.070 1.00 4.22 O ATOM 28 CB CYS A 3 -3.303 -2.245 -3.208 1.00 2.34 C ATOM 29 SG CYS A 3 -4.756 -3.205 -2.670 1.00 53.33 S ATOM 0 H CYS A 3 -4.313 -0.745 -5.432 1.00 2.15 H new ATOM 0 HA CYS A 3 -3.947 -0.305 -2.540 1.00 64.40 H new ATOM 0 HB2 CYS A 3 -2.905 -2.689 -4.121 1.00 2.34 H new ATOM 0 HB3 CYS A 3 -2.525 -2.327 -2.449 1.00 2.34 H new ATOM 33 N ILE A 4 -1.419 0.176 -2.942 1.00 70.11 N ATOM 34 CA ILE A 4 -0.156 0.848 -3.225 1.00 63.15 C ATOM 35 C ILE A 4 0.986 0.230 -2.424 1.00 52.44 C ATOM 36 O ILE A 4 0.792 -0.220 -1.296 1.00 22.32 O ATOM 37 CB ILE A 4 -0.235 2.352 -2.909 1.00 31.31 C ATOM 38 CG1 ILE A 4 -0.852 2.574 -1.527 1.00 41.11 C ATOM 39 CG2 ILE A 4 -1.041 3.076 -3.977 1.00 50.22 C ATOM 40 CD1 ILE A 4 -0.498 3.911 -0.915 1.00 11.04 C ATOM 0 H ILE A 4 -1.545 -0.093 -1.966 1.00 70.11 H new ATOM 0 HA ILE A 4 0.038 0.720 -4.290 1.00 63.15 H new ATOM 0 HB ILE A 4 0.776 2.760 -2.905 1.00 31.31 H new ATOM 0 HG12 ILE A 4 -1.936 2.495 -1.605 1.00 41.11 H new ATOM 0 HG13 ILE A 4 -0.522 1.779 -0.859 1.00 41.11 H new ATOM 0 HG21 ILE A 4 -1.088 4.139 -3.739 1.00 50.22 H new ATOM 0 HG22 ILE A 4 -0.563 2.942 -4.947 1.00 50.22 H new ATOM 0 HG23 ILE A 4 -2.051 2.667 -4.011 1.00 50.22 H new ATOM 0 HD11 ILE A 4 -0.970 4.000 0.064 1.00 11.04 H new ATOM 0 HD12 ILE A 4 0.584 3.986 -0.804 1.00 11.04 H new ATOM 0 HD13 ILE A 4 -0.853 4.713 -1.563 1.00 11.04 H new ATOM 51 N GLN A 5 2.176 0.216 -3.016 1.00 13.10 N ATOM 52 CA GLN A 5 3.349 -0.344 -2.355 1.00 40.23 C ATOM 53 C GLN A 5 4.233 0.760 -1.785 1.00 61.25 C ATOM 54 O GLN A 5 4.491 1.766 -2.447 1.00 2.24 O ATOM 55 CB GLN A 5 4.152 -1.201 -3.338 1.00 4.33 C ATOM 56 CG GLN A 5 5.023 -2.247 -2.661 1.00 22.12 C ATOM 57 CD GLN A 5 5.419 -3.371 -3.598 1.00 23.22 C ATOM 58 OE1 GLN A 5 4.577 -4.160 -4.031 1.00 54.30 O ATOM 59 NE2 GLN A 5 6.705 -3.453 -3.916 1.00 15.04 N ATOM 0 H GLN A 5 2.353 0.585 -3.950 1.00 13.10 H new ATOM 0 HA GLN A 5 3.007 -0.970 -1.531 1.00 40.23 H new ATOM 0 HB2 GLN A 5 3.463 -1.700 -4.020 1.00 4.33 H new ATOM 0 HB3 GLN A 5 4.784 -0.550 -3.943 1.00 4.33 H new ATOM 0 HG2 GLN A 5 5.922 -1.769 -2.272 1.00 22.12 H new ATOM 0 HG3 GLN A 5 4.488 -2.662 -1.807 1.00 22.12 H new ATOM 0 HE21 GLN A 5 7.369 -2.779 -3.535 1.00 15.04 H new ATOM 0 HE22 GLN A 5 7.030 -4.190 -4.542 1.00 15.04 H new ATOM 66 N VAL A 6 4.693 0.566 -0.554 1.00 50.24 N ATOM 67 CA VAL A 6 5.549 1.545 0.105 1.00 4.41 C ATOM 68 C VAL A 6 6.500 0.871 1.089 1.00 12.11 C ATOM 69 O VAL A 6 6.258 -0.239 1.563 1.00 61.33 O ATOM 70 CB VAL A 6 4.717 2.602 0.855 1.00 54.43 C ATOM 71 CG1 VAL A 6 4.230 3.678 -0.104 1.00 41.45 C ATOM 72 CG2 VAL A 6 3.548 1.948 1.574 1.00 70.11 C ATOM 0 H VAL A 6 4.487 -0.260 0.008 1.00 50.24 H new ATOM 0 HA VAL A 6 6.128 2.036 -0.677 1.00 4.41 H new ATOM 0 HB VAL A 6 5.353 3.076 1.602 1.00 54.43 H new ATOM 0 HG11 VAL A 6 3.644 4.416 0.444 1.00 41.45 H new ATOM 0 HG12 VAL A 6 5.087 4.167 -0.568 1.00 41.45 H new ATOM 0 HG13 VAL A 6 3.610 3.223 -0.876 1.00 41.45 H new ATOM 0 HG21 VAL A 6 2.971 2.710 2.099 1.00 70.11 H new ATOM 0 HG22 VAL A 6 2.909 1.445 0.848 1.00 70.11 H new ATOM 0 HG23 VAL A 6 3.924 1.219 2.292 1.00 70.11 H new ATOM 82 N PRO A 7 7.609 1.557 1.405 1.00 73.35 N ATOM 83 CA PRO A 7 8.618 1.044 2.335 1.00 12.13 C ATOM 84 C PRO A 7 8.113 1.006 3.774 1.00 42.34 C ATOM 85 O PRO A 7 7.361 1.874 4.217 1.00 62.20 O ATOM 86 CB PRO A 7 9.768 2.045 2.198 1.00 24.31 C ATOM 87 CG PRO A 7 9.120 3.305 1.738 1.00 13.34 C ATOM 88 CD PRO A 7 7.962 2.885 0.877 1.00 55.33 C ATOM 0 HA PRO A 7 8.900 0.016 2.105 1.00 12.13 H new ATOM 0 HB2 PRO A 7 10.283 2.189 3.148 1.00 24.31 H new ATOM 0 HB3 PRO A 7 10.512 1.698 1.481 1.00 24.31 H new ATOM 0 HG2 PRO A 7 8.780 3.901 2.585 1.00 13.34 H new ATOM 0 HG3 PRO A 7 9.821 3.921 1.175 1.00 13.34 H new ATOM 0 HD2 PRO A 7 7.129 3.583 0.956 1.00 55.33 H new ATOM 0 HD3 PRO A 7 8.240 2.838 -0.176 1.00 55.33 H new ATOM 93 N PRO A 8 8.537 -0.023 4.523 1.00 10.45 N ATOM 94 CA PRO A 8 9.433 -1.061 4.009 1.00 61.34 C ATOM 95 C PRO A 8 8.748 -1.962 2.985 1.00 40.04 C ATOM 96 O PRO A 8 7.529 -1.922 2.827 1.00 51.04 O ATOM 97 CB PRO A 8 9.806 -1.861 5.259 1.00 52.24 C ATOM 98 CG PRO A 8 8.672 -1.643 6.200 1.00 1.02 C ATOM 99 CD PRO A 8 8.173 -0.250 5.933 1.00 74.24 C ATOM 0 HA PRO A 8 10.291 -0.637 3.487 1.00 61.34 H new ATOM 0 HB2 PRO A 8 9.932 -2.919 5.029 1.00 52.24 H new ATOM 0 HB3 PRO A 8 10.747 -1.513 5.686 1.00 52.24 H new ATOM 0 HG2 PRO A 8 7.883 -2.378 6.037 1.00 1.02 H new ATOM 0 HG3 PRO A 8 8.998 -1.749 7.235 1.00 1.02 H new ATOM 0 HD2 PRO A 8 7.097 -0.172 6.088 1.00 74.24 H new ATOM 0 HD3 PRO A 8 8.644 0.479 6.592 1.00 74.24 H new ATOM 104 N MET A 9 9.542 -2.773 2.293 1.00 75.32 N ATOM 105 CA MET A 9 9.011 -3.684 1.286 1.00 22.52 C ATOM 106 C MET A 9 7.716 -4.333 1.767 1.00 2.30 C ATOM 107 O MET A 9 6.787 -4.540 0.988 1.00 54.51 O ATOM 108 CB MET A 9 10.041 -4.764 0.950 1.00 15.13 C ATOM 109 CG MET A 9 9.803 -5.433 -0.394 1.00 44.23 C ATOM 110 SD MET A 9 10.232 -4.370 -1.786 1.00 31.10 S ATOM 111 CE MET A 9 9.798 -5.425 -3.166 1.00 11.24 C ATOM 0 H MET A 9 10.554 -2.818 2.411 1.00 75.32 H new ATOM 0 HA MET A 9 8.795 -3.105 0.388 1.00 22.52 H new ATOM 0 HB2 MET A 9 11.036 -4.319 0.954 1.00 15.13 H new ATOM 0 HB3 MET A 9 10.028 -5.523 1.732 1.00 15.13 H new ATOM 0 HG2 MET A 9 10.390 -6.350 -0.448 1.00 44.23 H new ATOM 0 HG3 MET A 9 8.755 -5.721 -0.471 1.00 44.23 H new ATOM 0 HE1 MET A 9 10.007 -4.905 -4.101 1.00 11.24 H new ATOM 0 HE2 MET A 9 10.385 -6.342 -3.122 1.00 11.24 H new ATOM 0 HE3 MET A 9 8.737 -5.671 -3.117 1.00 11.24 H new ATOM 119 N ALA A 10 7.663 -4.651 3.057 1.00 42.42 N ATOM 120 CA ALA A 10 6.482 -5.273 3.643 1.00 43.43 C ATOM 121 C ALA A 10 5.504 -4.222 4.154 1.00 41.22 C ATOM 122 O ALA A 10 5.315 -4.069 5.360 1.00 24.24 O ATOM 123 CB ALA A 10 6.886 -6.215 4.769 1.00 72.00 C ATOM 0 H ALA A 10 8.424 -4.488 3.716 1.00 42.42 H new ATOM 0 HA ALA A 10 5.980 -5.849 2.865 1.00 43.43 H new ATOM 0 HB1 ALA A 10 5.995 -6.673 5.198 1.00 72.00 H new ATOM 0 HB2 ALA A 10 7.540 -6.993 4.375 1.00 72.00 H new ATOM 0 HB3 ALA A 10 7.413 -5.654 5.541 1.00 72.00 H new ATOM 129 N THR A 11 4.884 -3.498 3.227 1.00 61.42 N ATOM 130 CA THR A 11 3.925 -2.460 3.584 1.00 64.21 C ATOM 131 C THR A 11 3.071 -2.064 2.385 1.00 62.12 C ATOM 132 O THR A 11 3.503 -1.285 1.534 1.00 31.35 O ATOM 133 CB THR A 11 4.633 -1.206 4.132 1.00 3.32 C ATOM 134 OG1 THR A 11 5.859 -1.576 4.772 1.00 64.45 O ATOM 135 CG2 THR A 11 3.741 -0.470 5.120 1.00 31.10 C ATOM 0 H THR A 11 5.029 -3.612 2.224 1.00 61.42 H new ATOM 0 HA THR A 11 3.284 -2.876 4.361 1.00 64.21 H new ATOM 0 HB THR A 11 4.847 -0.541 3.295 1.00 3.32 H new ATOM 0 HG1 THR A 11 6.545 -1.743 4.093 1.00 64.45 H new ATOM 0 HG21 THR A 11 4.262 0.412 5.494 1.00 31.10 H new ATOM 0 HG22 THR A 11 2.821 -0.164 4.622 1.00 31.10 H new ATOM 0 HG23 THR A 11 3.500 -1.129 5.954 1.00 31.10 H new ATOM 143 N GLU A 12 1.858 -2.604 2.323 1.00 5.00 N ATOM 144 CA GLU A 12 0.945 -2.307 1.227 1.00 34.31 C ATOM 145 C GLU A 12 -0.415 -1.862 1.757 1.00 32.32 C ATOM 146 O GLU A 12 -1.065 -2.585 2.514 1.00 51.50 O ATOM 147 CB GLU A 12 0.777 -3.532 0.325 1.00 11.14 C ATOM 148 CG GLU A 12 1.777 -3.589 -0.817 1.00 2.53 C ATOM 149 CD GLU A 12 1.751 -4.916 -1.550 1.00 21.43 C ATOM 150 OE1 GLU A 12 0.791 -5.152 -2.315 1.00 20.11 O ATOM 151 OE2 GLU A 12 2.688 -5.719 -1.358 1.00 74.21 O ATOM 0 H GLU A 12 1.485 -3.249 3.019 1.00 5.00 H new ATOM 0 HA GLU A 12 1.373 -1.492 0.643 1.00 34.31 H new ATOM 0 HB2 GLU A 12 0.876 -4.434 0.929 1.00 11.14 H new ATOM 0 HB3 GLU A 12 -0.232 -3.534 -0.087 1.00 11.14 H new ATOM 0 HG2 GLU A 12 1.564 -2.785 -1.522 1.00 2.53 H new ATOM 0 HG3 GLU A 12 2.779 -3.414 -0.426 1.00 2.53 H new ATOM 156 N ILE A 13 -0.840 -0.669 1.354 1.00 14.32 N ATOM 157 CA ILE A 13 -2.122 -0.129 1.789 1.00 51.21 C ATOM 158 C ILE A 13 -3.165 -0.232 0.681 1.00 15.01 C ATOM 159 O ILE A 13 -2.939 0.215 -0.443 1.00 73.51 O ATOM 160 CB ILE A 13 -1.994 1.344 2.222 1.00 72.34 C ATOM 161 CG1 ILE A 13 -0.837 1.509 3.209 1.00 11.43 C ATOM 162 CG2 ILE A 13 -3.297 1.830 2.838 1.00 2.44 C ATOM 163 CD1 ILE A 13 -0.973 0.653 4.448 1.00 64.43 C ATOM 0 H ILE A 13 -0.316 -0.059 0.727 1.00 14.32 H new ATOM 0 HA ILE A 13 -2.442 -0.724 2.644 1.00 51.21 H new ATOM 0 HB ILE A 13 -1.784 1.950 1.341 1.00 72.34 H new ATOM 0 HG12 ILE A 13 0.097 1.260 2.706 1.00 11.43 H new ATOM 0 HG13 ILE A 13 -0.770 2.556 3.506 1.00 11.43 H new ATOM 0 HG21 ILE A 13 -3.191 2.872 3.139 1.00 2.44 H new ATOM 0 HG22 ILE A 13 -4.100 1.744 2.106 1.00 2.44 H new ATOM 0 HG23 ILE A 13 -3.535 1.223 3.711 1.00 2.44 H new ATOM 0 HD11 ILE A 13 -0.118 0.821 5.102 1.00 64.43 H new ATOM 0 HD12 ILE A 13 -1.890 0.918 4.974 1.00 64.43 H new ATOM 0 HD13 ILE A 13 -1.009 -0.398 4.162 1.00 64.43 H new ATOM 174 N CYS A 14 -4.309 -0.823 1.008 1.00 5.13 N ATOM 175 CA CYS A 14 -5.390 -0.985 0.043 1.00 4.32 C ATOM 176 C CYS A 14 -6.562 -0.069 0.380 1.00 75.45 C ATOM 177 O CYS A 14 -7.181 -0.199 1.437 1.00 75.32 O ATOM 178 CB CYS A 14 -5.860 -2.442 0.010 1.00 5.41 C ATOM 179 SG CYS A 14 -4.656 -3.594 -0.726 1.00 2.54 S ATOM 0 H CYS A 14 -4.512 -1.198 1.935 1.00 5.13 H new ATOM 0 HA CYS A 14 -5.009 -0.711 -0.941 1.00 4.32 H new ATOM 0 HB2 CYS A 14 -6.081 -2.765 1.027 1.00 5.41 H new ATOM 0 HB3 CYS A 14 -6.792 -2.499 -0.552 1.00 5.41 H new ATOM 183 N PHE A 15 -6.862 0.857 -0.524 1.00 52.44 N ATOM 184 CA PHE A 15 -7.959 1.796 -0.324 1.00 24.32 C ATOM 185 C PHE A 15 -9.278 1.056 -0.124 1.00 30.41 C ATOM 186 O PHE A 15 -9.316 -0.174 -0.111 1.00 12.13 O ATOM 187 CB PHE A 15 -8.069 2.747 -1.517 1.00 74.20 C ATOM 188 CG PHE A 15 -7.107 3.898 -1.459 1.00 4.52 C ATOM 189 CD1 PHE A 15 -5.746 3.673 -1.321 1.00 42.22 C ATOM 190 CD2 PHE A 15 -7.561 5.204 -1.542 1.00 11.20 C ATOM 191 CE1 PHE A 15 -4.857 4.730 -1.267 1.00 33.24 C ATOM 192 CE2 PHE A 15 -6.677 6.265 -1.488 1.00 10.54 C ATOM 193 CZ PHE A 15 -5.323 6.028 -1.350 1.00 33.24 C ATOM 0 H PHE A 15 -6.360 0.977 -1.404 1.00 52.44 H new ATOM 0 HA PHE A 15 -7.749 2.376 0.575 1.00 24.32 H new ATOM 0 HB2 PHE A 15 -7.896 2.186 -2.435 1.00 74.20 H new ATOM 0 HB3 PHE A 15 -9.086 3.136 -1.568 1.00 74.20 H new ATOM 0 HD1 PHE A 15 -5.376 2.660 -1.255 1.00 42.22 H new ATOM 0 HD2 PHE A 15 -8.618 5.395 -1.650 1.00 11.20 H new ATOM 0 HE1 PHE A 15 -3.799 4.541 -1.160 1.00 33.24 H new ATOM 0 HE2 PHE A 15 -7.044 7.278 -1.554 1.00 10.54 H new ATOM 0 HZ PHE A 15 -4.630 6.856 -1.307 1.00 33.24 H new ATOM 202 N SER A 16 -10.358 1.815 0.031 1.00 74.02 N ATOM 203 CA SER A 16 -11.679 1.233 0.232 1.00 31.54 C ATOM 204 C SER A 16 -12.092 0.389 -0.970 1.00 61.14 C ATOM 205 O SER A 16 -12.409 -0.793 -0.833 1.00 32.13 O ATOM 206 CB SER A 16 -12.713 2.334 0.476 1.00 70.13 C ATOM 207 OG SER A 16 -12.372 3.113 1.609 1.00 22.44 O ATOM 0 H SER A 16 -10.344 2.835 0.021 1.00 74.02 H new ATOM 0 HA SER A 16 -11.633 0.586 1.108 1.00 31.54 H new ATOM 0 HB2 SER A 16 -12.780 2.975 -0.403 1.00 70.13 H new ATOM 0 HB3 SER A 16 -13.697 1.887 0.621 1.00 70.13 H new ATOM 0 HG SER A 16 -13.048 3.810 1.742 1.00 22.44 H new ATOM 212 N ASP A 17 -12.083 1.004 -2.147 1.00 11.12 N ATOM 213 CA ASP A 17 -12.456 0.310 -3.374 1.00 1.11 C ATOM 214 C ASP A 17 -11.218 -0.199 -4.106 1.00 42.15 C ATOM 215 O ASP A 17 -11.186 -0.243 -5.337 1.00 21.51 O ATOM 216 CB ASP A 17 -13.257 1.239 -4.288 1.00 3.41 C ATOM 217 CG ASP A 17 -12.501 2.508 -4.630 1.00 4.04 C ATOM 218 OD1 ASP A 17 -11.302 2.593 -4.292 1.00 33.00 O ATOM 219 OD2 ASP A 17 -13.109 3.418 -5.233 1.00 24.03 O ATOM 0 H ASP A 17 -11.822 1.981 -2.278 1.00 11.12 H new ATOM 0 HA ASP A 17 -13.076 -0.545 -3.105 1.00 1.11 H new ATOM 0 HB2 ASP A 17 -13.509 0.711 -5.208 1.00 3.41 H new ATOM 0 HB3 ASP A 17 -14.197 1.500 -3.802 1.00 3.41 H new