USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 102 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 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.446 K(o=-0.45,f=-0.95) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -10.967 -5.388 -0.756 1.00 0.00 N ATOM 11 CA CYS A 2 -9.772 -4.514 -0.540 1.00 0.00 C ATOM 12 C CYS A 2 -8.765 -4.735 -1.675 1.00 0.00 C ATOM 13 O CYS A 2 -8.797 -5.750 -2.346 1.00 0.00 O ATOM 14 CB CYS A 2 -9.186 -4.960 0.799 1.00 0.00 C ATOM 15 SG CYS A 2 -10.332 -4.518 2.135 1.00 0.00 S ATOM 0 HA CYS A 2 -10.023 -3.453 -0.531 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.015 -6.036 0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.219 -4.484 0.962 1.00 0.00 H new ATOM 20 N ARG A 3 -7.877 -3.801 -1.894 1.00 0.00 N ATOM 21 CA ARG A 3 -6.862 -3.955 -2.987 1.00 0.00 C ATOM 22 C ARG A 3 -5.448 -3.884 -2.406 1.00 0.00 C ATOM 23 O ARG A 3 -5.226 -3.293 -1.365 1.00 0.00 O ATOM 24 CB ARG A 3 -7.103 -2.773 -3.937 1.00 0.00 C ATOM 25 CG ARG A 3 -6.825 -3.208 -5.372 1.00 0.00 C ATOM 26 CD ARG A 3 -7.916 -2.653 -6.302 1.00 0.00 C ATOM 27 NE ARG A 3 -7.597 -3.216 -7.654 1.00 0.00 N ATOM 28 CZ ARG A 3 -6.816 -2.563 -8.502 1.00 0.00 C ATOM 29 NH1 ARG A 3 -6.258 -1.425 -8.166 1.00 0.00 N ATOM 30 NH2 ARG A 3 -6.580 -3.069 -9.685 1.00 0.00 N ATOM 0 H ARG A 3 -7.808 -2.933 -1.362 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.956 -4.913 -3.498 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.131 -2.423 -3.845 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.456 -1.938 -3.667 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.846 -2.848 -5.688 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.800 -4.296 -5.434 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.909 -2.958 -5.972 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.906 -1.563 -6.316 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.988 -4.118 -7.926 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.423 -1.030 -7.240 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.659 -0.935 -8.831 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.996 -3.962 -9.950 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.980 -2.571 -10.342 1.00 0.00 H new ATOM 44 N PHE A 4 -4.492 -4.480 -3.067 1.00 0.00 N ATOM 45 CA PHE A 4 -3.084 -4.443 -2.562 1.00 0.00 C ATOM 46 C PHE A 4 -2.322 -3.301 -3.241 1.00 0.00 C ATOM 47 O PHE A 4 -2.343 -3.168 -4.453 1.00 0.00 O ATOM 48 CB PHE A 4 -2.484 -5.807 -2.942 1.00 0.00 C ATOM 49 CG PHE A 4 -1.399 -6.208 -1.960 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.596 -6.051 -0.581 1.00 0.00 C ATOM 51 CD2 PHE A 4 -0.197 -6.742 -2.437 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.592 -6.425 0.316 1.00 0.00 C ATOM 53 CE2 PHE A 4 0.809 -7.116 -1.539 1.00 0.00 C ATOM 54 CZ PHE A 4 0.612 -6.957 -0.162 1.00 0.00 C ATOM 0 H PHE A 4 -4.624 -4.993 -3.938 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.028 -4.269 -1.487 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.268 -6.564 -2.954 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.070 -5.760 -3.949 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.524 -5.641 -0.212 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.045 -6.866 -3.499 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.745 -6.304 1.378 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.737 -7.527 -1.908 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.388 -7.245 0.531 1.00 0.00 H new ATOM 64 N CYS A 5 -1.660 -2.470 -2.480 1.00 0.00 N ATOM 65 CA CYS A 5 -0.909 -1.335 -3.104 1.00 0.00 C ATOM 66 C CYS A 5 0.573 -1.386 -2.715 1.00 0.00 C ATOM 67 O CYS A 5 0.929 -1.833 -1.642 1.00 0.00 O ATOM 68 CB CYS A 5 -1.554 -0.055 -2.550 1.00 0.00 C ATOM 69 SG CYS A 5 -3.329 -0.311 -2.263 1.00 0.00 S ATOM 0 H CYS A 5 -1.605 -2.524 -1.463 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.957 -1.379 -4.192 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.066 0.231 -1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.408 0.766 -3.252 1.00 0.00 H new ATOM 74 N CYS A 6 1.439 -0.908 -3.568 1.00 0.00 N ATOM 75 CA CYS A 6 2.901 -0.912 -3.241 1.00 0.00 C ATOM 76 C CYS A 6 3.454 0.516 -3.281 1.00 0.00 C ATOM 77 O CYS A 6 4.570 0.752 -3.700 1.00 0.00 O ATOM 78 CB CYS A 6 3.561 -1.787 -4.316 1.00 0.00 C ATOM 79 SG CYS A 6 2.685 -3.370 -4.434 1.00 0.00 S ATOM 0 H CYS A 6 1.200 -0.514 -4.478 1.00 0.00 H new ATOM 0 HA CYS A 6 3.097 -1.298 -2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.540 -1.276 -5.278 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.609 -1.957 -4.068 1.00 0.00 H new ATOM 84 N ASN A 7 2.676 1.469 -2.836 1.00 0.00 N ATOM 85 CA ASN A 7 3.134 2.891 -2.835 1.00 0.00 C ATOM 86 C ASN A 7 2.220 3.730 -1.934 1.00 0.00 C ATOM 87 O ASN A 7 1.113 4.066 -2.304 1.00 0.00 O ATOM 88 CB ASN A 7 3.018 3.348 -4.293 1.00 0.00 C ATOM 89 CG ASN A 7 3.823 4.632 -4.492 1.00 0.00 C ATOM 90 OD1 ASN A 7 3.263 5.694 -4.677 1.00 0.00 O ATOM 91 ND2 ASN A 7 5.124 4.579 -4.470 1.00 0.00 N ATOM 0 H ASN A 7 1.735 1.322 -2.470 1.00 0.00 H new ATOM 0 HA ASN A 7 4.150 3.002 -2.456 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.387 2.568 -4.960 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.972 3.519 -4.549 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.671 5.429 -4.608 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.596 3.688 -4.315 1.00 0.00 H new ATOM 98 N CYS A 8 2.670 4.063 -0.752 1.00 0.00 N ATOM 99 CA CYS A 8 1.820 4.883 0.172 1.00 0.00 C ATOM 100 C CYS A 8 2.661 5.892 0.932 1.00 0.00 C ATOM 101 O CYS A 8 2.251 7.015 1.166 1.00 0.00 O ATOM 102 CB CYS A 8 1.212 3.899 1.194 1.00 0.00 C ATOM 103 SG CYS A 8 2.357 3.638 2.609 1.00 0.00 S ATOM 0 H CYS A 8 3.586 3.805 -0.384 1.00 0.00 H new ATOM 0 HA CYS A 8 1.063 5.423 -0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.260 4.287 1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.003 2.946 0.708 1.00 0.00 H new ATOM 108 N CYS A 9 3.799 5.460 1.395 1.00 0.00 N ATOM 109 CA CYS A 9 4.645 6.324 2.238 1.00 0.00 C ATOM 110 C CYS A 9 6.121 5.965 2.028 1.00 0.00 C ATOM 111 O CYS A 9 6.437 4.832 1.714 1.00 0.00 O ATOM 112 CB CYS A 9 4.178 5.955 3.658 1.00 0.00 C ATOM 113 SG CYS A 9 2.422 5.402 3.637 1.00 0.00 S ATOM 0 H CYS A 9 4.178 4.530 1.218 1.00 0.00 H new ATOM 0 HA CYS A 9 4.559 7.389 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.810 5.163 4.061 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.286 6.816 4.318 1.00 0.00 H new ATOM 118 N PRO A 10 6.985 6.938 2.196 1.00 0.00 N ATOM 119 CA PRO A 10 8.445 6.703 2.006 1.00 0.00 C ATOM 120 C PRO A 10 9.042 5.881 3.168 1.00 0.00 C ATOM 121 O PRO A 10 10.016 6.276 3.782 1.00 0.00 O ATOM 122 CB PRO A 10 9.028 8.117 1.970 1.00 0.00 C ATOM 123 CG PRO A 10 8.054 8.962 2.729 1.00 0.00 C ATOM 124 CD PRO A 10 6.694 8.332 2.567 1.00 0.00 C ATOM 0 HA PRO A 10 8.667 6.127 1.108 1.00 0.00 H new ATOM 0 HB2 PRO A 10 10.016 8.147 2.428 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.141 8.470 0.945 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.330 9.015 3.782 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.052 9.983 2.348 1.00 0.00 H new ATOM 0 HD2 PRO A 10 6.117 8.386 3.490 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.111 8.836 1.796 1.00 0.00 H new ATOM 132 N ASN A 11 8.468 4.739 3.463 1.00 0.00 N ATOM 133 CA ASN A 11 9.003 3.884 4.572 1.00 0.00 C ATOM 134 C ASN A 11 8.497 2.438 4.424 1.00 0.00 C ATOM 135 O ASN A 11 8.218 1.766 5.398 1.00 0.00 O ATOM 136 CB ASN A 11 8.470 4.524 5.862 1.00 0.00 C ATOM 137 CG ASN A 11 9.119 3.852 7.073 1.00 0.00 C ATOM 138 OD1 ASN A 11 10.309 3.609 7.087 1.00 0.00 O ATOM 139 ND2 ASN A 11 8.385 3.538 8.103 1.00 0.00 N ATOM 0 H ASN A 11 7.651 4.361 2.983 1.00 0.00 H new ATOM 0 HA ASN A 11 10.092 3.834 4.568 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.687 5.592 5.867 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.386 4.418 5.912 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.810 3.091 8.915 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.385 3.740 8.097 1.00 0.00 H new ATOM 146 N MET A 12 8.375 1.955 3.209 1.00 0.00 N ATOM 147 CA MET A 12 7.888 0.555 3.002 1.00 0.00 C ATOM 148 C MET A 12 8.325 0.035 1.629 1.00 0.00 C ATOM 149 O MET A 12 7.749 0.383 0.615 1.00 0.00 O ATOM 150 CB MET A 12 6.358 0.653 3.071 1.00 0.00 C ATOM 151 CG MET A 12 5.856 0.090 4.404 1.00 0.00 C ATOM 152 SD MET A 12 4.209 0.764 4.750 1.00 0.00 S ATOM 153 CE MET A 12 3.251 -0.512 3.895 1.00 0.00 C ATOM 0 H MET A 12 8.591 2.469 2.355 1.00 0.00 H new ATOM 0 HA MET A 12 8.291 -0.133 3.745 1.00 0.00 H new ATOM 0 HB2 MET A 12 6.047 1.692 2.966 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.912 0.101 2.243 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.815 -0.998 4.361 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.546 0.352 5.206 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.188 -0.289 3.984 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.531 -0.532 2.842 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.457 -1.484 4.344 1.00 0.00 H new ATOM 163 N SER A 13 9.333 -0.796 1.586 1.00 0.00 N ATOM 164 CA SER A 13 9.800 -1.342 0.276 1.00 0.00 C ATOM 165 C SER A 13 9.024 -2.622 -0.068 1.00 0.00 C ATOM 166 O SER A 13 9.587 -3.696 -0.178 1.00 0.00 O ATOM 167 CB SER A 13 11.290 -1.650 0.469 1.00 0.00 C ATOM 168 OG SER A 13 12.063 -0.786 -0.362 1.00 0.00 O ATOM 0 H SER A 13 9.854 -1.121 2.401 1.00 0.00 H new ATOM 0 HA SER A 13 9.639 -0.640 -0.542 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.569 -1.513 1.514 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.493 -2.691 0.219 1.00 0.00 H new ATOM 0 HG SER A 13 13.016 -0.980 -0.239 1.00 0.00 H new ATOM 174 N GLY A 14 7.732 -2.516 -0.241 1.00 0.00 N ATOM 175 CA GLY A 14 6.926 -3.722 -0.580 1.00 0.00 C ATOM 176 C GLY A 14 5.495 -3.305 -0.938 1.00 0.00 C ATOM 177 O GLY A 14 5.279 -2.394 -1.716 1.00 0.00 O ATOM 0 H GLY A 14 7.203 -1.648 -0.162 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.381 -4.251 -1.417 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.913 -4.412 0.264 1.00 0.00 H new ATOM 181 N CYS A 15 4.520 -3.966 -0.376 1.00 0.00 N ATOM 182 CA CYS A 15 3.093 -3.622 -0.679 1.00 0.00 C ATOM 183 C CYS A 15 2.239 -3.704 0.591 1.00 0.00 C ATOM 184 O CYS A 15 2.617 -4.325 1.566 1.00 0.00 O ATOM 185 CB CYS A 15 2.638 -4.672 -1.695 1.00 0.00 C ATOM 186 SG CYS A 15 3.686 -4.590 -3.172 1.00 0.00 S ATOM 0 H CYS A 15 4.647 -4.734 0.284 1.00 0.00 H new ATOM 0 HA CYS A 15 2.991 -2.607 -1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.693 -5.667 -1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.596 -4.501 -1.967 1.00 0.00 H new ATOM 191 N GLY A 16 1.085 -3.091 0.575 1.00 0.00 N ATOM 192 CA GLY A 16 0.182 -3.122 1.763 1.00 0.00 C ATOM 193 C GLY A 16 -1.264 -3.283 1.283 1.00 0.00 C ATOM 194 O GLY A 16 -1.565 -3.063 0.121 1.00 0.00 O ATOM 0 H GLY A 16 0.725 -2.564 -0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.454 -3.946 2.422 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.287 -2.204 2.341 1.00 0.00 H new ATOM 198 N VAL A 17 -2.159 -3.662 2.154 1.00 0.00 N ATOM 199 CA VAL A 17 -3.579 -3.837 1.734 1.00 0.00 C ATOM 200 C VAL A 17 -4.347 -2.525 1.925 1.00 0.00 C ATOM 201 O VAL A 17 -4.273 -1.899 2.968 1.00 0.00 O ATOM 202 CB VAL A 17 -4.146 -4.933 2.649 1.00 0.00 C ATOM 203 CG1 VAL A 17 -5.564 -5.296 2.207 1.00 0.00 C ATOM 204 CG2 VAL A 17 -3.268 -6.186 2.576 1.00 0.00 C ATOM 0 H VAL A 17 -1.969 -3.858 3.137 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.665 -4.110 0.682 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.162 -4.558 3.672 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.961 -6.074 2.860 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.201 -4.413 2.266 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.543 -5.660 1.180 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.679 -6.957 3.228 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.244 -6.554 1.550 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.256 -5.940 2.897 1.00 0.00 H new ATOM 214 N CYS A 18 -5.082 -2.112 0.929 1.00 0.00 N ATOM 215 CA CYS A 18 -5.873 -0.852 1.042 1.00 0.00 C ATOM 216 C CYS A 18 -7.335 -1.136 0.671 1.00 0.00 C ATOM 217 O CYS A 18 -7.617 -1.689 -0.377 1.00 0.00 O ATOM 218 CB CYS A 18 -5.254 0.133 0.038 1.00 0.00 C ATOM 219 SG CYS A 18 -3.503 -0.253 -0.251 1.00 0.00 S ATOM 0 H CYS A 18 -5.170 -2.596 0.035 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.853 -0.447 2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.801 0.090 -0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.349 1.151 0.415 1.00 0.00 H new ATOM 224 N CYS A 19 -8.265 -0.772 1.513 1.00 0.00 N ATOM 225 CA CYS A 19 -9.711 -1.032 1.203 1.00 0.00 C ATOM 226 C CYS A 19 -10.403 0.254 0.728 1.00 0.00 C ATOM 227 O CYS A 19 -11.187 0.234 -0.203 1.00 0.00 O ATOM 228 CB CYS A 19 -10.323 -1.522 2.521 1.00 0.00 C ATOM 229 SG CYS A 19 -9.423 -2.988 3.091 1.00 0.00 S ATOM 0 H CYS A 19 -8.091 -0.306 2.403 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.831 -1.763 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -10.273 -0.735 3.273 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -11.377 -1.761 2.379 1.00 0.00 H new