USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 82 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.115 USER MOD Single : A 5 ASN : amide:sc= -0.123 K(o=-0.12,f=-7.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.348 -17.945 3.247 1.00 0.00 N ATOM 2 CA GLY A 1 8.105 -17.277 2.842 1.00 0.00 C ATOM 3 C GLY A 1 8.401 -15.910 2.260 1.00 0.00 C ATOM 4 O GLY A 1 9.206 -15.804 1.335 1.00 0.00 O ATOM 0 H1 GLY A 1 9.126 -18.880 3.644 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.967 -18.058 2.419 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.833 -17.370 3.966 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.581 -17.886 2.105 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.443 -17.177 3.702 1.00 0.00 H new ATOM 10 N CYS A 2 7.773 -14.861 2.797 1.00 0.00 N ATOM 11 CA CYS A 2 7.841 -13.448 2.420 1.00 0.00 C ATOM 12 C CYS A 2 7.355 -13.119 0.998 1.00 0.00 C ATOM 13 O CYS A 2 6.738 -12.074 0.825 1.00 0.00 O ATOM 14 CB CYS A 2 9.218 -12.844 2.743 1.00 0.00 C ATOM 15 SG CYS A 2 9.149 -11.329 3.738 1.00 0.00 S ATOM 0 H CYS A 2 7.141 -14.995 3.586 1.00 0.00 H new ATOM 0 HA CYS A 2 7.104 -12.952 3.052 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.813 -13.587 3.274 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.736 -12.629 1.809 1.00 0.00 H new ATOM 20 N CYS A 3 7.479 -14.004 0.003 1.00 0.00 N ATOM 21 CA CYS A 3 6.808 -13.835 -1.294 1.00 0.00 C ATOM 22 C CYS A 3 5.272 -13.841 -1.201 1.00 0.00 C ATOM 23 O CYS A 3 4.591 -13.703 -2.216 1.00 0.00 O ATOM 24 CB CYS A 3 7.297 -14.889 -2.298 1.00 0.00 C ATOM 25 SG CYS A 3 8.520 -14.228 -3.444 1.00 0.00 S ATOM 0 H CYS A 3 8.042 -14.852 0.071 1.00 0.00 H new ATOM 0 HA CYS A 3 7.083 -12.842 -1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.728 -15.731 -1.756 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.446 -15.274 -2.860 1.00 0.00 H new ATOM 30 N SER A 4 4.703 -14.019 -0.013 1.00 0.00 N ATOM 31 CA SER A 4 3.296 -13.840 0.311 1.00 0.00 C ATOM 32 C SER A 4 2.961 -12.378 0.660 1.00 0.00 C ATOM 33 O SER A 4 1.843 -12.103 1.095 1.00 0.00 O ATOM 34 CB SER A 4 2.954 -14.800 1.464 1.00 0.00 C ATOM 35 OG SER A 4 4.058 -15.008 2.341 1.00 0.00 O ATOM 0 H SER A 4 5.248 -14.310 0.798 1.00 0.00 H new ATOM 0 HA SER A 4 2.686 -14.074 -0.561 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.114 -14.399 2.030 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.634 -15.758 1.053 1.00 0.00 H new ATOM 0 HG SER A 4 3.795 -15.622 3.058 1.00 0.00 H new ATOM 41 N ASN A 5 3.901 -11.436 0.533 1.00 0.00 N ATOM 42 CA ASN A 5 3.778 -10.076 1.047 1.00 0.00 C ATOM 43 C ASN A 5 4.344 -9.044 0.058 1.00 0.00 C ATOM 44 O ASN A 5 5.495 -9.189 -0.371 1.00 0.00 O ATOM 45 CB ASN A 5 4.557 -10.020 2.359 1.00 0.00 C ATOM 46 CG ASN A 5 4.753 -8.602 2.854 1.00 0.00 C ATOM 47 OD1 ASN A 5 5.859 -8.093 2.771 1.00 0.00 O ATOM 48 ND2 ASN A 5 3.720 -7.944 3.343 1.00 0.00 N ATOM 0 H ASN A 5 4.788 -11.606 0.058 1.00 0.00 H new ATOM 0 HA ASN A 5 2.726 -9.831 1.196 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.028 -10.597 3.118 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.530 -10.492 2.221 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.833 -6.983 3.665 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.808 -8.396 3.400 1.00 0.00 H new ATOM 55 N PRO A 6 3.606 -7.969 -0.280 1.00 0.00 N ATOM 56 CA PRO A 6 4.035 -6.966 -1.253 1.00 0.00 C ATOM 57 C PRO A 6 5.001 -5.911 -0.700 1.00 0.00 C ATOM 58 O PRO A 6 5.118 -4.805 -1.227 1.00 0.00 O ATOM 59 CB PRO A 6 2.733 -6.374 -1.802 1.00 0.00 C ATOM 60 CG PRO A 6 1.816 -6.411 -0.582 1.00 0.00 C ATOM 61 CD PRO A 6 2.228 -7.706 0.115 1.00 0.00 C ATOM 0 HA PRO A 6 4.638 -7.422 -2.038 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.873 -5.359 -2.174 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.335 -6.964 -2.628 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.962 -5.542 0.060 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.764 -6.423 -0.867 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.147 -7.606 1.197 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.576 -8.529 -0.179 1.00 0.00 H new ATOM 69 N ARG A 7 5.743 -6.252 0.347 1.00 0.00 N ATOM 70 CA ARG A 7 6.860 -5.480 0.886 1.00 0.00 C ATOM 71 C ARG A 7 8.160 -6.286 0.849 1.00 0.00 C ATOM 72 O ARG A 7 9.206 -5.792 1.266 1.00 0.00 O ATOM 73 CB ARG A 7 6.500 -4.991 2.297 1.00 0.00 C ATOM 74 CG ARG A 7 7.389 -3.825 2.745 1.00 0.00 C ATOM 75 CD ARG A 7 6.603 -2.792 3.568 1.00 0.00 C ATOM 76 NE ARG A 7 6.406 -1.530 2.833 1.00 0.00 N ATOM 77 CZ ARG A 7 5.723 -1.336 1.696 1.00 0.00 C ATOM 78 NH1 ARG A 7 5.017 -2.309 1.131 1.00 0.00 N ATOM 79 NH2 ARG A 7 5.767 -0.151 1.112 1.00 0.00 N ATOM 0 H ARG A 7 5.576 -7.113 0.868 1.00 0.00 H new ATOM 0 HA ARG A 7 7.037 -4.604 0.262 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.456 -4.679 2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.600 -5.815 3.003 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.219 -4.208 3.339 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.821 -3.340 1.870 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.633 -3.208 3.839 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.135 -2.590 4.498 1.00 0.00 H new ATOM 0 HE ARG A 7 6.843 -0.703 3.239 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.985 -3.233 1.563 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.507 -2.133 0.266 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.316 0.602 1.527 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.252 0.010 0.246 1.00 0.00 H new ATOM 93 N CYS A 8 8.121 -7.490 0.277 1.00 0.00 N ATOM 94 CA CYS A 8 9.182 -8.483 0.303 1.00 0.00 C ATOM 95 C CYS A 8 9.381 -9.035 -1.114 1.00 0.00 C ATOM 96 O CYS A 8 9.696 -10.206 -1.289 1.00 0.00 O ATOM 97 CB CYS A 8 8.803 -9.575 1.320 1.00 0.00 C ATOM 98 SG CYS A 8 10.044 -9.910 2.590 1.00 0.00 S ATOM 0 H CYS A 8 7.304 -7.810 -0.243 1.00 0.00 H new ATOM 0 HA CYS A 8 10.131 -8.050 0.618 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.874 -9.285 1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.602 -10.499 0.778 1.00 0.00 H new ATOM 103 N ALA A 9 9.171 -8.185 -2.128 1.00 0.00 N ATOM 104 CA ALA A 9 9.185 -8.535 -3.541 1.00 0.00 C ATOM 105 C ALA A 9 10.414 -9.367 -3.903 1.00 0.00 C ATOM 106 O ALA A 9 10.334 -10.572 -4.121 1.00 0.00 O ATOM 107 CB ALA A 9 9.077 -7.258 -4.386 1.00 0.00 C ATOM 0 H ALA A 9 8.979 -7.195 -1.972 1.00 0.00 H new ATOM 0 HA ALA A 9 8.322 -9.164 -3.759 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.087 -7.520 -5.444 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.146 -6.742 -4.149 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.920 -6.604 -4.166 1.00 0.00 H new ATOM 113 N TRP A 10 11.551 -8.694 -3.986 1.00 0.00 N ATOM 114 CA TRP A 10 12.847 -9.225 -4.340 1.00 0.00 C ATOM 115 C TRP A 10 13.508 -10.015 -3.189 1.00 0.00 C ATOM 116 O TRP A 10 14.717 -10.261 -3.231 1.00 0.00 O ATOM 117 CB TRP A 10 13.645 -8.013 -4.845 1.00 0.00 C ATOM 118 CG TRP A 10 13.276 -7.475 -6.203 1.00 0.00 C ATOM 119 CD1 TRP A 10 12.254 -7.894 -6.985 1.00 0.00 C ATOM 120 CD2 TRP A 10 13.910 -6.390 -6.947 1.00 0.00 C ATOM 121 NE1 TRP A 10 12.243 -7.181 -8.165 1.00 0.00 N ATOM 122 CE2 TRP A 10 13.234 -6.228 -8.192 1.00 0.00 C ATOM 123 CE3 TRP A 10 14.980 -5.513 -6.685 1.00 0.00 C ATOM 124 CZ2 TRP A 10 13.610 -5.260 -9.132 1.00 0.00 C ATOM 125 CZ3 TRP A 10 15.362 -4.524 -7.611 1.00 0.00 C ATOM 126 CH2 TRP A 10 14.682 -4.406 -8.835 1.00 0.00 C ATOM 0 H TRP A 10 11.589 -7.693 -3.793 1.00 0.00 H new ATOM 0 HA TRP A 10 12.788 -9.985 -5.119 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.535 -7.207 -4.119 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.701 -8.284 -4.862 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.551 -8.671 -6.724 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.581 -7.341 -8.925 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.519 -5.601 -5.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.083 -5.173 -10.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.178 -3.855 -7.381 1.00 0.00 H new ATOM 0 HH2 TRP A 10 14.986 -3.655 -9.549 1.00 0.00 H new ATOM 137 N ARG A 11 12.780 -10.368 -2.120 1.00 0.00 N ATOM 138 CA ARG A 11 13.144 -11.423 -1.167 1.00 0.00 C ATOM 139 C ARG A 11 13.097 -12.795 -1.866 1.00 0.00 C ATOM 140 O ARG A 11 13.294 -12.894 -3.076 1.00 0.00 O ATOM 141 CB ARG A 11 12.243 -11.288 0.082 1.00 0.00 C ATOM 142 CG ARG A 11 12.876 -11.755 1.405 1.00 0.00 C ATOM 143 CD ARG A 11 13.753 -10.700 2.085 1.00 0.00 C ATOM 144 NE ARG A 11 15.080 -10.589 1.464 1.00 0.00 N ATOM 145 CZ ARG A 11 15.723 -9.471 1.112 1.00 0.00 C ATOM 146 NH1 ARG A 11 15.146 -8.280 1.214 1.00 0.00 N ATOM 147 NH2 ARG A 11 16.958 -9.573 0.645 1.00 0.00 N ATOM 0 H ARG A 11 11.897 -9.914 -1.889 1.00 0.00 H new ATOM 0 HA ARG A 11 14.171 -11.322 -0.815 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.951 -10.243 0.187 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.330 -11.859 -0.086 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.082 -12.049 2.091 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.478 -12.644 1.214 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.253 -9.733 2.041 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.868 -10.952 3.139 1.00 0.00 H new ATOM 0 HE ARG A 11 15.567 -11.466 1.280 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.192 -8.204 1.567 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.657 -7.441 0.939 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.397 -10.490 0.561 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.470 -8.735 0.370 1.00 0.00 H new ATOM 161 N CYS A 12 12.816 -13.860 -1.115 1.00 0.00 N ATOM 162 CA CYS A 12 12.404 -15.178 -1.605 1.00 0.00 C ATOM 163 C CYS A 12 13.444 -15.910 -2.460 1.00 0.00 C ATOM 164 O CYS A 12 13.112 -16.830 -3.209 1.00 0.00 O ATOM 165 CB CYS A 12 11.022 -15.148 -2.271 1.00 0.00 C ATOM 166 SG CYS A 12 10.026 -13.645 -2.229 1.00 0.00 S ATOM 0 H CYS A 12 12.872 -13.826 -0.097 1.00 0.00 H new ATOM 0 HA CYS A 12 12.323 -15.784 -0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.163 -15.413 -3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.428 -15.942 -1.818 1.00 0.00 H new HETATM 171 N NH2 A 13 14.711 -15.546 -2.364 1.00 0.00 N TER 174 NH2 A 13