USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 113 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 Set 1.1: A 128 SER OG : rot -30:sc= 0.891 USER MOD Set 1.2: A 131 THR OG1 : rot 105:sc= 1.23 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ 142:sc= 0.227 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 128 -1.664 -2.315 9.419 1.00 0.00 N ATOM 8 CA SER A 128 -0.980 -2.948 8.256 1.00 0.00 C ATOM 9 C SER A 128 -0.540 -1.889 7.199 1.00 0.00 C ATOM 10 O SER A 128 -1.040 -0.756 7.184 1.00 0.00 O ATOM 11 CB SER A 128 -1.890 -4.051 7.650 1.00 0.00 C ATOM 12 OG SER A 128 -3.016 -3.525 6.955 1.00 0.00 O ATOM 0 HA SER A 128 -0.062 -3.422 8.602 1.00 0.00 H new ATOM 0 HB2 SER A 128 -1.302 -4.664 6.967 1.00 0.00 H new ATOM 0 HB3 SER A 128 -2.237 -4.707 8.448 1.00 0.00 H new ATOM 0 HG SER A 128 -3.280 -2.672 7.358 1.00 0.00 H new ATOM 18 N CYS A 129 0.360 -2.279 6.271 1.00 0.00 N ATOM 19 CA CYS A 129 0.638 -1.466 5.053 1.00 0.00 C ATOM 20 C CYS A 129 -0.638 -1.228 4.199 1.00 0.00 C ATOM 21 O CYS A 129 -1.073 -0.076 4.109 1.00 0.00 O ATOM 22 CB CYS A 129 1.778 -2.059 4.206 1.00 0.00 C ATOM 23 SG CYS A 129 2.049 -0.993 2.773 1.00 0.00 S ATOM 0 H CYS A 129 0.904 -3.140 6.334 1.00 0.00 H new ATOM 0 HA CYS A 129 0.973 -0.491 5.408 1.00 0.00 H new ATOM 0 HB2 CYS A 129 2.690 -2.134 4.799 1.00 0.00 H new ATOM 0 HB3 CYS A 129 1.523 -3.069 3.883 1.00 0.00 H new ATOM 28 N ALA A 130 -1.262 -2.298 3.654 1.00 0.00 N ATOM 29 CA ALA A 130 -2.537 -2.180 2.913 1.00 0.00 C ATOM 30 C ALA A 130 -3.759 -2.069 3.869 1.00 0.00 C ATOM 31 O ALA A 130 -4.396 -3.062 4.234 1.00 0.00 O ATOM 32 CB ALA A 130 -2.647 -3.303 1.867 1.00 0.00 C ATOM 0 H ALA A 130 -0.903 -3.251 3.714 1.00 0.00 H new ATOM 0 HA ALA A 130 -2.543 -1.241 2.359 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.589 -3.207 1.327 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.817 -3.228 1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.613 -4.271 2.367 1.00 0.00 H new ATOM 38 N THR A 131 -4.044 -0.814 4.259 1.00 0.00 N ATOM 39 CA THR A 131 -5.189 -0.429 5.124 1.00 0.00 C ATOM 40 C THR A 131 -6.041 0.575 4.289 1.00 0.00 C ATOM 41 O THR A 131 -7.095 0.188 3.777 1.00 0.00 O ATOM 42 CB THR A 131 -4.676 0.086 6.510 1.00 0.00 C ATOM 43 OG1 THR A 131 -4.052 -0.975 7.220 1.00 0.00 O ATOM 44 CG2 THR A 131 -5.762 0.659 7.437 1.00 0.00 C ATOM 0 H THR A 131 -3.475 -0.015 3.978 1.00 0.00 H new ATOM 0 HA THR A 131 -5.835 -1.264 5.396 1.00 0.00 H new ATOM 0 HB THR A 131 -3.991 0.896 6.260 1.00 0.00 H new ATOM 0 HG1 THR A 131 -3.079 -0.858 7.195 1.00 0.00 H new ATOM 0 HG21 THR A 131 -5.307 0.988 8.371 1.00 0.00 H new ATOM 0 HG22 THR A 131 -6.246 1.506 6.951 1.00 0.00 H new ATOM 0 HG23 THR A 131 -6.504 -0.111 7.647 1.00 0.00 H new ATOM 52 N THR A 132 -5.582 1.838 4.149 1.00 0.00 N ATOM 53 CA THR A 132 -6.298 2.899 3.390 1.00 0.00 C ATOM 54 C THR A 132 -5.672 2.978 1.968 1.00 0.00 C ATOM 55 O THR A 132 -4.449 3.094 1.823 1.00 0.00 O ATOM 56 CB THR A 132 -6.235 4.236 4.188 1.00 0.00 C ATOM 57 OG1 THR A 132 -6.813 4.052 5.479 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.976 5.407 3.518 1.00 0.00 C ATOM 0 H THR A 132 -4.703 2.156 4.558 1.00 0.00 H new ATOM 0 HA THR A 132 -7.357 2.675 3.266 1.00 0.00 H new ATOM 0 HB THR A 132 -5.177 4.494 4.236 1.00 0.00 H new ATOM 0 HG1 THR A 132 -6.771 4.894 5.979 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.883 6.299 4.138 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.541 5.600 2.537 1.00 0.00 H new ATOM 0 HG23 THR A 132 -8.030 5.153 3.404 1.00 0.00 H new ATOM 66 N VAL A 133 -6.532 2.896 0.932 1.00 0.00 N ATOM 67 CA VAL A 133 -6.096 2.687 -0.480 1.00 0.00 C ATOM 68 C VAL A 133 -5.615 4.009 -1.155 1.00 0.00 C ATOM 69 O VAL A 133 -6.384 4.740 -1.785 1.00 0.00 O ATOM 70 CB VAL A 133 -7.146 1.823 -1.261 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.540 2.461 -1.465 1.00 0.00 C ATOM 72 CG2 VAL A 133 -6.589 1.266 -2.596 1.00 0.00 C ATOM 0 H VAL A 133 -7.543 2.971 1.041 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.190 2.082 -0.501 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.322 0.991 -0.579 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -9.179 1.771 -2.017 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -8.988 2.673 -0.495 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -8.437 3.389 -2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -7.359 0.676 -3.094 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.293 2.094 -3.240 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -5.723 0.636 -2.394 1.00 0.00 H new ATOM 82 N ASP A 134 -4.306 4.273 -0.987 1.00 0.00 N ATOM 83 CA ASP A 134 -3.611 5.482 -1.491 1.00 0.00 C ATOM 84 C ASP A 134 -2.117 5.074 -1.638 1.00 0.00 C ATOM 85 O ASP A 134 -1.490 4.597 -0.684 1.00 0.00 O ATOM 86 CB ASP A 134 -3.753 6.692 -0.522 1.00 0.00 C ATOM 87 CG ASP A 134 -5.106 7.415 -0.566 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.351 8.347 -1.329 1.00 0.00 O ATOM 89 OD2 ASP A 134 -6.001 6.898 0.335 1.00 0.00 O ATOM 0 H ASP A 134 -3.684 3.639 -0.486 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.047 5.809 -2.435 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.580 6.343 0.496 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.968 7.413 -0.750 1.00 0.00 H new ATOM 95 N ALA A 135 -1.542 5.266 -2.841 1.00 0.00 N ATOM 96 CA ALA A 135 -0.150 4.823 -3.151 1.00 0.00 C ATOM 97 C ALA A 135 0.993 5.584 -2.407 1.00 0.00 C ATOM 98 O ALA A 135 1.900 4.930 -1.883 1.00 0.00 O ATOM 99 CB ALA A 135 0.065 4.820 -4.676 1.00 0.00 C ATOM 0 H ALA A 135 -2.013 5.725 -3.621 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.071 3.811 -2.755 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.082 4.496 -4.899 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.644 4.136 -5.142 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.090 5.825 -5.067 1.00 0.00 H new ATOM 105 N LYS A 136 0.932 6.933 -2.321 1.00 0.00 N ATOM 106 CA LYS A 136 1.807 7.739 -1.413 1.00 0.00 C ATOM 107 C LYS A 136 1.690 7.460 0.121 1.00 0.00 C ATOM 108 O LYS A 136 2.716 7.499 0.807 1.00 0.00 O ATOM 109 CB LYS A 136 1.747 9.271 -1.704 1.00 0.00 C ATOM 110 CG LYS A 136 0.425 9.998 -2.067 1.00 0.00 C ATOM 111 CD LYS A 136 -0.866 9.680 -1.283 1.00 0.00 C ATOM 112 CE LYS A 136 -2.085 10.420 -1.878 1.00 0.00 C ATOM 113 NZ LYS A 136 -3.171 10.627 -0.905 1.00 0.00 N ATOM 0 H LYS A 136 0.284 7.497 -2.870 1.00 0.00 H new ATOM 0 HA LYS A 136 2.795 7.364 -1.679 1.00 0.00 H new ATOM 0 HB2 LYS A 136 2.147 9.772 -0.822 1.00 0.00 H new ATOM 0 HB3 LYS A 136 2.442 9.461 -2.522 1.00 0.00 H new ATOM 0 HG2 LYS A 136 0.607 11.069 -1.974 1.00 0.00 H new ATOM 0 HG3 LYS A 136 0.223 9.800 -3.120 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -1.048 8.605 -1.299 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -0.739 9.966 -0.239 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -1.762 11.387 -2.263 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -2.469 9.852 -2.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -3.602 11.561 -1.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -3.892 9.888 -1.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -2.786 10.579 0.060 1.00 0.00 H new ATOM 126 N PHE A 137 0.486 7.154 0.650 1.00 0.00 N ATOM 127 CA PHE A 137 0.297 6.661 2.046 1.00 0.00 C ATOM 128 C PHE A 137 1.132 5.387 2.411 1.00 0.00 C ATOM 129 O PHE A 137 1.801 5.370 3.448 1.00 0.00 O ATOM 130 CB PHE A 137 -1.235 6.466 2.264 1.00 0.00 C ATOM 131 CG PHE A 137 -1.667 6.027 3.674 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.668 6.943 4.726 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.994 4.686 3.924 1.00 0.00 C ATOM 134 CE1 PHE A 137 -1.968 6.527 6.021 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.291 4.272 5.221 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.275 5.188 6.266 1.00 0.00 C ATOM 0 H PHE A 137 -0.386 7.239 0.128 1.00 0.00 H new ATOM 0 HA PHE A 137 0.693 7.407 2.736 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.737 7.404 2.028 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.592 5.724 1.549 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.435 7.980 4.535 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -2.016 3.975 3.112 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -1.963 7.239 6.833 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.534 3.238 5.414 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.501 4.863 7.271 1.00 0.00 H new ATOM 146 N ARG A 138 1.076 4.348 1.561 1.00 0.00 N ATOM 147 CA ARG A 138 1.801 3.070 1.766 1.00 0.00 C ATOM 148 C ARG A 138 3.311 3.186 1.381 1.00 0.00 C ATOM 149 O ARG A 138 3.599 3.786 0.337 1.00 0.00 O ATOM 150 CB ARG A 138 1.135 2.000 0.861 1.00 0.00 C ATOM 151 CG ARG A 138 -0.265 1.546 1.326 1.00 0.00 C ATOM 152 CD ARG A 138 -1.183 1.130 0.168 1.00 0.00 C ATOM 153 NE ARG A 138 -2.495 0.690 0.691 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.443 0.077 -0.037 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.350 -0.129 -1.347 1.00 0.00 N ATOM 156 NH2 ARG A 138 -4.534 -0.337 0.585 1.00 0.00 N ATOM 0 H ARG A 138 0.524 4.366 0.704 1.00 0.00 H new ATOM 0 HA ARG A 138 1.748 2.802 2.821 1.00 0.00 H new ATOM 0 HB2 ARG A 138 1.056 2.397 -0.151 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.787 1.128 0.811 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.158 0.708 2.015 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.737 2.357 1.881 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.318 1.967 -0.517 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -0.721 0.323 -0.401 1.00 0.00 H new ATOM 0 HE ARG A 138 -2.694 0.865 1.676 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.523 0.185 -1.855 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.105 -0.601 -1.844 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -4.637 -0.187 1.589 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.273 -0.806 0.061 1.00 0.00 H new ATOM 169 N PRO A 139 4.296 2.573 2.107 1.00 0.00 N ATOM 170 CA PRO A 139 5.698 2.453 1.627 1.00 0.00 C ATOM 171 C PRO A 139 5.861 1.682 0.282 1.00 0.00 C ATOM 172 O PRO A 139 4.991 0.909 -0.139 1.00 0.00 O ATOM 173 CB PRO A 139 6.433 1.789 2.811 1.00 0.00 C ATOM 174 CG PRO A 139 5.540 2.025 4.030 1.00 0.00 C ATOM 175 CD PRO A 139 4.117 2.045 3.473 1.00 0.00 C ATOM 0 HA PRO A 139 6.115 3.425 1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.581 0.724 2.633 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.420 2.228 2.956 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.664 1.235 4.770 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.785 2.965 4.524 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.674 1.049 3.465 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.461 2.681 4.068 1.00 0.00 H new ATOM 183 N ASN A 140 6.971 1.967 -0.410 1.00 0.00 N ATOM 184 CA ASN A 140 7.157 1.580 -1.829 1.00 0.00 C ATOM 185 C ASN A 140 7.961 0.251 -1.904 1.00 0.00 C ATOM 186 O ASN A 140 9.113 0.174 -1.463 1.00 0.00 O ATOM 187 CB ASN A 140 7.828 2.784 -2.535 1.00 0.00 C ATOM 188 CG ASN A 140 7.877 2.662 -4.068 1.00 0.00 C ATOM 189 OD1 ASN A 140 6.897 2.313 -4.729 1.00 0.00 O ATOM 190 ND2 ASN A 140 9.032 2.922 -4.651 1.00 0.00 N ATOM 0 H ASN A 140 7.765 2.469 -0.013 1.00 0.00 H new ATOM 0 HA ASN A 140 6.219 1.371 -2.344 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.289 3.694 -2.270 1.00 0.00 H new ATOM 0 HB3 ASN A 140 8.844 2.894 -2.157 1.00 0.00 H new ATOM 0 HD21 ASN A 140 9.123 2.835 -5.663 1.00 0.00 H new ATOM 0 HD22 ASN A 140 9.833 3.210 -4.089 1.00 0.00 H new ATOM 197 N GLY A 141 7.295 -0.806 -2.397 1.00 0.00 N ATOM 198 CA GLY A 141 7.682 -2.202 -2.081 1.00 0.00 C ATOM 199 C GLY A 141 7.420 -2.635 -0.617 1.00 0.00 C ATOM 200 O GLY A 141 8.309 -3.230 -0.002 1.00 0.00 O ATOM 0 H GLY A 141 6.487 -0.727 -3.015 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.139 -2.874 -2.746 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.743 -2.328 -2.298 1.00 0.00 H new ATOM 204 N CYS A 142 6.213 -2.352 -0.077 1.00 0.00 N ATOM 205 CA CYS A 142 5.853 -2.729 1.309 1.00 0.00 C ATOM 206 C CYS A 142 5.261 -4.156 1.364 1.00 0.00 C ATOM 207 O CYS A 142 4.485 -4.582 0.500 1.00 0.00 O ATOM 208 CB CYS A 142 4.882 -1.721 1.954 1.00 0.00 C ATOM 209 SG CYS A 142 3.176 -1.936 1.431 1.00 0.00 S ATOM 0 H CYS A 142 5.472 -1.864 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 142 6.777 -2.712 1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 142 4.937 -1.818 3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 142 5.205 -0.709 1.708 1.00 0.00 H new ATOM 214 N THR A 143 5.619 -4.856 2.446 1.00 0.00 N ATOM 215 CA THR A 143 5.072 -6.197 2.774 1.00 0.00 C ATOM 216 C THR A 143 3.748 -6.022 3.603 1.00 0.00 C ATOM 217 O THR A 143 3.308 -4.928 3.970 1.00 0.00 O ATOM 218 CB THR A 143 6.229 -7.006 3.448 1.00 0.00 C ATOM 219 OG1 THR A 143 7.404 -6.970 2.635 1.00 0.00 O ATOM 220 CG2 THR A 143 5.962 -8.501 3.694 1.00 0.00 C ATOM 0 H THR A 143 6.298 -4.516 3.127 1.00 0.00 H new ATOM 0 HA THR A 143 4.760 -6.781 1.908 1.00 0.00 H new ATOM 0 HB THR A 143 6.334 -6.512 4.414 1.00 0.00 H new ATOM 0 HG1 THR A 143 8.119 -7.479 3.071 1.00 0.00 H new ATOM 0 HG21 THR A 143 6.835 -8.954 4.165 1.00 0.00 H new ATOM 0 HG22 THR A 143 5.097 -8.613 4.348 1.00 0.00 H new ATOM 0 HG23 THR A 143 5.764 -8.997 2.743 1.00 0.00 H new ATOM 228 N ASP A 144 3.025 -7.117 3.839 1.00 0.00 N ATOM 229 CA ASP A 144 1.866 -7.530 3.003 1.00 0.00 C ATOM 230 C ASP A 144 2.140 -9.025 2.730 1.00 0.00 C ATOM 231 O ASP A 144 2.972 -9.432 1.916 1.00 0.00 O ATOM 232 CB ASP A 144 1.522 -6.763 1.675 1.00 0.00 C ATOM 233 CG ASP A 144 0.070 -6.284 1.601 1.00 0.00 C ATOM 234 OD1 ASP A 144 -0.789 -6.813 0.897 1.00 0.00 O ATOM 235 OD2 ASP A 144 -0.151 -5.205 2.416 1.00 0.00 O ATOM 236 OXT ASP A 144 1.374 -9.848 3.517 1.00 0.00 O ATOM 0 H ASP A 144 3.216 -7.753 4.613 1.00 0.00 H new ATOM 0 HA ASP A 144 0.965 -7.283 3.564 1.00 0.00 H new ATOM 0 HB2 ASP A 144 2.185 -5.903 1.580 1.00 0.00 H new ATOM 0 HB3 ASP A 144 1.724 -7.416 0.826 1.00 0.00 H new