USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 hydrogens (3 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 2:sc= 0.492 USER MOD Set 1.2: A 131 THR OG1 : rot 101:sc= 0.683 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -0.595 -1.846 10.263 1.00 0.00 C HETATM 2 O ACE A 127 0.633 -1.962 10.259 1.00 0.00 O HETATM 3 CH3 ACE A 127 -1.305 -1.163 11.431 1.00 0.00 C HETATM 0 H1 ACE A 127 -1.854 -0.295 11.066 1.00 0.00 H new HETATM 0 H2 ACE A 127 -2.000 -1.864 11.894 1.00 0.00 H new HETATM 0 H3 ACE A 127 -0.568 -0.842 12.167 1.00 0.00 H new ATOM 7 N SER A 128 -1.394 -2.286 9.278 1.00 0.00 N ATOM 8 CA SER A 128 -0.875 -2.973 8.064 1.00 0.00 C ATOM 9 C SER A 128 -0.489 -1.973 6.929 1.00 0.00 C ATOM 10 O SER A 128 -0.887 -0.802 6.930 1.00 0.00 O ATOM 11 CB SER A 128 -1.932 -4.010 7.599 1.00 0.00 C ATOM 12 OG SER A 128 -3.143 -3.399 7.166 1.00 0.00 O ATOM 0 H SER A 128 -2.409 -2.182 9.291 1.00 0.00 H new ATOM 0 HA SER A 128 0.053 -3.488 8.314 1.00 0.00 H new ATOM 0 HB2 SER A 128 -1.518 -4.605 6.785 1.00 0.00 H new ATOM 0 HB3 SER A 128 -2.148 -4.696 8.418 1.00 0.00 H new ATOM 0 HG SER A 128 -3.055 -2.424 7.219 1.00 0.00 H new ATOM 18 N CYS A 129 0.285 -2.470 5.942 1.00 0.00 N ATOM 19 CA CYS A 129 0.708 -1.681 4.749 1.00 0.00 C ATOM 20 C CYS A 129 -0.488 -1.185 3.878 1.00 0.00 C ATOM 21 O CYS A 129 -0.627 0.030 3.706 1.00 0.00 O ATOM 22 CB CYS A 129 1.716 -2.529 3.940 1.00 0.00 C ATOM 23 SG CYS A 129 2.267 -1.637 2.473 1.00 0.00 S ATOM 0 H CYS A 129 0.638 -3.427 5.942 1.00 0.00 H new ATOM 0 HA CYS A 129 1.189 -0.764 5.089 1.00 0.00 H new ATOM 0 HB2 CYS A 129 2.574 -2.777 4.565 1.00 0.00 H new ATOM 0 HB3 CYS A 129 1.253 -3.471 3.646 1.00 0.00 H new ATOM 28 N ALA A 130 -1.349 -2.097 3.375 1.00 0.00 N ATOM 29 CA ALA A 130 -2.565 -1.722 2.615 1.00 0.00 C ATOM 30 C ALA A 130 -3.768 -1.596 3.589 1.00 0.00 C ATOM 31 O ALA A 130 -4.356 -2.595 4.018 1.00 0.00 O ATOM 32 CB ALA A 130 -2.818 -2.773 1.519 1.00 0.00 C ATOM 0 H ALA A 130 -1.224 -3.104 3.482 1.00 0.00 H new ATOM 0 HA ALA A 130 -2.431 -0.755 2.131 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.711 -2.503 0.956 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.962 -2.810 0.846 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.960 -3.751 1.979 1.00 0.00 H new ATOM 38 N THR A 131 -4.099 -0.342 3.939 1.00 0.00 N ATOM 39 CA THR A 131 -5.244 -0.004 4.831 1.00 0.00 C ATOM 40 C THR A 131 -6.065 1.100 4.096 1.00 0.00 C ATOM 41 O THR A 131 -7.172 0.816 3.630 1.00 0.00 O ATOM 42 CB THR A 131 -4.741 0.376 6.262 1.00 0.00 C ATOM 43 OG1 THR A 131 -3.957 -0.682 6.805 1.00 0.00 O ATOM 44 CG2 THR A 131 -5.876 0.648 7.262 1.00 0.00 C ATOM 0 H THR A 131 -3.584 0.476 3.615 1.00 0.00 H new ATOM 0 HA THR A 131 -5.904 -0.852 5.012 1.00 0.00 H new ATOM 0 HB THR A 131 -4.164 1.291 6.130 1.00 0.00 H new ATOM 0 HG1 THR A 131 -3.006 -0.464 6.715 1.00 0.00 H new ATOM 0 HG21 THR A 131 -5.452 0.905 8.233 1.00 0.00 H new ATOM 0 HG22 THR A 131 -6.487 1.476 6.902 1.00 0.00 H new ATOM 0 HG23 THR A 131 -6.495 -0.244 7.361 1.00 0.00 H new ATOM 52 N THR A 132 -5.523 2.333 3.980 1.00 0.00 N ATOM 53 CA THR A 132 -6.155 3.444 3.218 1.00 0.00 C ATOM 54 C THR A 132 -5.648 3.356 1.745 1.00 0.00 C ATOM 55 O THR A 132 -4.445 3.208 1.496 1.00 0.00 O ATOM 56 CB THR A 132 -5.802 4.809 3.886 1.00 0.00 C ATOM 57 OG1 THR A 132 -6.175 4.798 5.262 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.512 6.017 3.249 1.00 0.00 C ATOM 0 H THR A 132 -4.635 2.590 4.411 1.00 0.00 H new ATOM 0 HA THR A 132 -7.242 3.364 3.222 1.00 0.00 H new ATOM 0 HB THR A 132 -4.727 4.920 3.747 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.947 5.659 5.670 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.216 6.929 3.768 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.233 6.091 2.198 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.591 5.888 3.329 1.00 0.00 H new ATOM 66 N VAL A 133 -6.584 3.471 0.781 1.00 0.00 N ATOM 67 CA VAL A 133 -6.271 3.376 -0.676 1.00 0.00 C ATOM 68 C VAL A 133 -5.706 4.740 -1.197 1.00 0.00 C ATOM 69 O VAL A 133 -6.438 5.616 -1.665 1.00 0.00 O ATOM 70 CB VAL A 133 -7.514 2.803 -1.446 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.818 3.638 -1.402 1.00 0.00 C ATOM 72 CG2 VAL A 133 -7.175 2.440 -2.909 1.00 0.00 C ATOM 0 H VAL A 133 -7.572 3.631 0.978 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.469 2.662 -0.867 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.741 1.905 -0.871 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -9.595 3.129 -1.973 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -9.143 3.751 -0.368 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -8.635 4.622 -1.835 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -8.065 2.048 -3.402 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.832 3.331 -3.435 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -6.389 1.685 -2.924 1.00 0.00 H new ATOM 82 N ASP A 134 -4.374 4.880 -1.085 1.00 0.00 N ATOM 83 CA ASP A 134 -3.619 6.094 -1.484 1.00 0.00 C ATOM 84 C ASP A 134 -2.155 5.644 -1.745 1.00 0.00 C ATOM 85 O ASP A 134 -1.536 4.962 -0.917 1.00 0.00 O ATOM 86 CB ASP A 134 -3.631 7.198 -0.384 1.00 0.00 C ATOM 87 CG ASP A 134 -4.908 8.045 -0.274 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.541 8.457 -1.246 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.241 8.311 1.029 1.00 0.00 O ATOM 0 H ASP A 134 -3.776 4.144 -0.709 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.085 6.531 -2.367 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.455 6.721 0.580 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.792 7.869 -0.566 1.00 0.00 H new ATOM 95 N ALA A 135 -1.586 6.075 -2.887 1.00 0.00 N ATOM 96 CA ALA A 135 -0.171 5.774 -3.251 1.00 0.00 C ATOM 97 C ALA A 135 0.910 6.384 -2.298 1.00 0.00 C ATOM 98 O ALA A 135 1.890 5.697 -1.997 1.00 0.00 O ATOM 99 CB ALA A 135 0.063 6.242 -4.701 1.00 0.00 C ATOM 0 H ALA A 135 -2.080 6.636 -3.582 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.043 4.697 -3.146 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.093 6.032 -4.989 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.616 5.712 -5.369 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.122 7.314 -4.772 1.00 0.00 H new ATOM 105 N LYS A 136 0.732 7.635 -1.814 1.00 0.00 N ATOM 106 CA LYS A 136 1.609 8.245 -0.771 1.00 0.00 C ATOM 107 C LYS A 136 1.506 7.578 0.645 1.00 0.00 C ATOM 108 O LYS A 136 2.515 7.538 1.355 1.00 0.00 O ATOM 109 CB LYS A 136 1.390 9.786 -0.707 1.00 0.00 C ATOM 110 CG LYS A 136 0.031 10.364 -0.229 1.00 0.00 C ATOM 111 CD LYS A 136 -1.086 10.397 -1.293 1.00 0.00 C ATOM 112 CE LYS A 136 -2.376 11.060 -0.778 1.00 0.00 C ATOM 113 NZ LYS A 136 -3.415 11.097 -1.823 1.00 0.00 N ATOM 0 H LYS A 136 -0.017 8.252 -2.129 1.00 0.00 H new ATOM 0 HA LYS A 136 2.633 8.045 -1.087 1.00 0.00 H new ATOM 0 HB2 LYS A 136 2.162 10.195 -0.055 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.575 10.180 -1.706 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.317 9.775 0.620 1.00 0.00 H new ATOM 0 HG3 LYS A 136 0.195 11.379 0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.730 10.936 -2.171 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -1.308 9.379 -1.613 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -2.748 10.512 0.088 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -2.157 12.074 -0.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -4.272 11.550 -1.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -3.068 11.640 -2.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -3.640 10.127 -2.124 1.00 0.00 H new ATOM 126 N PHE A 137 0.327 7.045 1.042 1.00 0.00 N ATOM 127 CA PHE A 137 0.166 6.234 2.285 1.00 0.00 C ATOM 128 C PHE A 137 0.956 4.882 2.229 1.00 0.00 C ATOM 129 O PHE A 137 1.706 4.586 3.162 1.00 0.00 O ATOM 130 CB PHE A 137 -1.363 6.018 2.518 1.00 0.00 C ATOM 131 CG PHE A 137 -1.750 5.246 3.797 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.979 5.928 4.997 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.878 3.850 3.768 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.322 5.224 6.150 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.206 3.149 4.924 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.433 3.836 6.113 1.00 0.00 C ATOM 0 H PHE A 137 -0.540 7.161 0.517 1.00 0.00 H new ATOM 0 HA PHE A 137 0.597 6.772 3.129 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.847 6.994 2.546 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.770 5.485 1.659 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.890 7.004 5.030 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.721 3.316 2.843 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.502 5.755 7.073 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.284 2.072 4.899 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.696 3.292 7.008 1.00 0.00 H new ATOM 146 N ARG A 138 0.767 4.084 1.158 1.00 0.00 N ATOM 147 CA ARG A 138 1.361 2.732 1.019 1.00 0.00 C ATOM 148 C ARG A 138 2.857 2.829 0.563 1.00 0.00 C ATOM 149 O ARG A 138 3.092 3.349 -0.535 1.00 0.00 O ATOM 150 CB ARG A 138 0.549 1.911 -0.013 1.00 0.00 C ATOM 151 CG ARG A 138 -0.916 1.619 0.387 1.00 0.00 C ATOM 152 CD ARG A 138 -1.713 0.937 -0.735 1.00 0.00 C ATOM 153 NE ARG A 138 -3.085 0.617 -0.276 1.00 0.00 N ATOM 154 CZ ARG A 138 -4.043 0.076 -1.050 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.883 -0.206 -2.342 1.00 0.00 N ATOM 156 NH2 ARG A 138 -5.209 -0.190 -0.494 1.00 0.00 N ATOM 0 H ARG A 138 0.195 4.358 0.359 1.00 0.00 H new ATOM 0 HA ARG A 138 1.327 2.235 1.988 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.550 2.447 -0.962 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.059 0.963 -0.182 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.927 0.983 1.272 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -1.407 2.553 0.659 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.758 1.590 -1.606 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.205 0.024 -1.047 1.00 0.00 H new ATOM 0 HE ARG A 138 -3.320 0.821 0.695 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.993 -0.012 -2.800 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.651 -0.616 -2.873 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -5.362 0.015 0.493 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.958 -0.600 -1.052 1.00 0.00 H new ATOM 169 N PRO A 139 3.889 2.343 1.320 1.00 0.00 N ATOM 170 CA PRO A 139 5.313 2.420 0.898 1.00 0.00 C ATOM 171 C PRO A 139 5.662 1.459 -0.276 1.00 0.00 C ATOM 172 O PRO A 139 5.171 0.324 -0.329 1.00 0.00 O ATOM 173 CB PRO A 139 6.093 2.073 2.184 1.00 0.00 C ATOM 174 CG PRO A 139 5.090 2.192 3.332 1.00 0.00 C ATOM 175 CD PRO A 139 3.745 1.841 2.698 1.00 0.00 C ATOM 0 HA PRO A 139 5.564 3.403 0.499 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.506 1.066 2.130 1.00 0.00 H new ATOM 0 HB3 PRO A 139 6.932 2.754 2.327 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.335 1.511 4.147 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.082 3.199 3.750 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.556 0.768 2.719 1.00 0.00 H new ATOM 0 HD3 PRO A 139 2.916 2.321 3.218 1.00 0.00 H new ATOM 183 N ASN A 140 6.531 1.921 -1.196 1.00 0.00 N ATOM 184 CA ASN A 140 6.936 1.136 -2.396 1.00 0.00 C ATOM 185 C ASN A 140 7.858 -0.056 -1.994 1.00 0.00 C ATOM 186 O ASN A 140 8.978 0.128 -1.503 1.00 0.00 O ATOM 187 CB ASN A 140 7.565 2.066 -3.476 1.00 0.00 C ATOM 188 CG ASN A 140 8.873 2.825 -3.148 1.00 0.00 C ATOM 189 OD1 ASN A 140 9.975 2.308 -3.331 1.00 0.00 O ATOM 190 ND2 ASN A 140 8.780 4.058 -2.673 1.00 0.00 N ATOM 0 H ASN A 140 6.973 2.839 -1.137 1.00 0.00 H new ATOM 0 HA ASN A 140 6.049 0.695 -2.850 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.751 1.460 -4.363 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.814 2.808 -3.748 1.00 0.00 H new ATOM 0 HD21 ASN A 140 9.625 4.586 -2.456 1.00 0.00 H new ATOM 0 HD22 ASN A 140 7.863 4.479 -2.524 1.00 0.00 H new ATOM 197 N GLY A 141 7.325 -1.278 -2.165 1.00 0.00 N ATOM 198 CA GLY A 141 7.979 -2.523 -1.699 1.00 0.00 C ATOM 199 C GLY A 141 7.930 -2.728 -0.164 1.00 0.00 C ATOM 200 O GLY A 141 8.980 -2.959 0.444 1.00 0.00 O ATOM 0 H GLY A 141 6.430 -1.435 -2.629 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.502 -3.375 -2.184 1.00 0.00 H new ATOM 0 HA3 GLY A 141 9.020 -2.516 -2.021 1.00 0.00 H new ATOM 204 N CYS A 142 6.728 -2.668 0.448 1.00 0.00 N ATOM 205 CA CYS A 142 6.561 -2.833 1.913 1.00 0.00 C ATOM 206 C CYS A 142 6.425 -4.328 2.313 1.00 0.00 C ATOM 207 O CYS A 142 5.673 -5.091 1.696 1.00 0.00 O ATOM 208 CB CYS A 142 5.333 -2.026 2.378 1.00 0.00 C ATOM 209 SG CYS A 142 3.797 -2.619 1.639 1.00 0.00 S ATOM 0 H CYS A 142 5.853 -2.506 -0.051 1.00 0.00 H new ATOM 0 HA CYS A 142 7.455 -2.454 2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 142 5.255 -2.082 3.464 1.00 0.00 H new ATOM 0 HB3 CYS A 142 5.474 -0.976 2.122 1.00 0.00 H new ATOM 214 N THR A 143 7.158 -4.717 3.372 1.00 0.00 N ATOM 215 CA THR A 143 7.150 -6.107 3.905 1.00 0.00 C ATOM 216 C THR A 143 6.197 -6.121 5.136 1.00 0.00 C ATOM 217 O THR A 143 6.536 -5.599 6.204 1.00 0.00 O ATOM 218 CB THR A 143 8.608 -6.550 4.241 1.00 0.00 C ATOM 219 OG1 THR A 143 9.424 -6.460 3.075 1.00 0.00 O ATOM 220 CG2 THR A 143 8.716 -8.002 4.743 1.00 0.00 C ATOM 0 H THR A 143 7.773 -4.086 3.886 1.00 0.00 H new ATOM 0 HA THR A 143 6.781 -6.828 3.176 1.00 0.00 H new ATOM 0 HB THR A 143 8.936 -5.880 5.036 1.00 0.00 H new ATOM 0 HG1 THR A 143 10.338 -6.738 3.293 1.00 0.00 H new ATOM 0 HG21 THR A 143 9.759 -8.237 4.956 1.00 0.00 H new ATOM 0 HG22 THR A 143 8.125 -8.118 5.652 1.00 0.00 H new ATOM 0 HG23 THR A 143 8.340 -8.681 3.977 1.00 0.00 H new ATOM 228 N ASP A 144 5.003 -6.717 4.957 1.00 0.00 N ATOM 229 CA ASP A 144 3.970 -6.797 6.020 1.00 0.00 C ATOM 230 C ASP A 144 3.281 -8.177 5.892 1.00 0.00 C ATOM 231 O ASP A 144 3.441 -9.080 6.712 1.00 0.00 O ATOM 232 CB ASP A 144 3.007 -5.581 5.911 1.00 0.00 C ATOM 233 CG ASP A 144 1.997 -5.480 7.061 1.00 0.00 C ATOM 234 OD1 ASP A 144 0.881 -5.999 7.030 1.00 0.00 O ATOM 235 OD2 ASP A 144 2.481 -4.749 8.116 1.00 0.00 O ATOM 236 OXT ASP A 144 2.478 -8.282 4.780 1.00 0.00 O ATOM 0 H ASP A 144 4.724 -7.155 4.079 1.00 0.00 H new ATOM 0 HA ASP A 144 4.395 -6.733 7.022 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.597 -4.665 5.878 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.464 -5.644 4.968 1.00 0.00 H new TER 243 ASP A 144