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 12:sc= 0.163 USER MOD Set 1.2: A 131 THR OG1 : rot 106:sc= 0.393 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ -148:sc= 0.0829 (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 ----------------------------------------------------------------- ATOM 7 N SER A 128 -0.014 -1.695 9.950 1.00 0.00 N ATOM 8 CA SER A 128 0.330 -2.468 8.725 1.00 0.00 C ATOM 9 C SER A 128 0.716 -1.544 7.529 1.00 0.00 C ATOM 10 O SER A 128 0.380 -0.353 7.495 1.00 0.00 O ATOM 11 CB SER A 128 -0.867 -3.390 8.376 1.00 0.00 C ATOM 12 OG SER A 128 -2.035 -2.655 8.017 1.00 0.00 O ATOM 0 HA SER A 128 1.215 -3.073 8.923 1.00 0.00 H new ATOM 0 HB2 SER A 128 -0.587 -4.047 7.552 1.00 0.00 H new ATOM 0 HB3 SER A 128 -1.091 -4.028 9.231 1.00 0.00 H new ATOM 0 HG SER A 128 -1.800 -1.713 7.883 1.00 0.00 H new ATOM 18 N CYS A 129 1.410 -2.123 6.528 1.00 0.00 N ATOM 19 CA CYS A 129 1.785 -1.403 5.277 1.00 0.00 C ATOM 20 C CYS A 129 0.548 -0.995 4.416 1.00 0.00 C ATOM 21 O CYS A 129 0.387 0.198 4.141 1.00 0.00 O ATOM 22 CB CYS A 129 2.786 -2.264 4.477 1.00 0.00 C ATOM 23 SG CYS A 129 3.334 -1.357 3.018 1.00 0.00 S ATOM 0 H CYS A 129 1.727 -3.092 6.555 1.00 0.00 H new ATOM 0 HA CYS A 129 2.262 -0.463 5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 129 3.642 -2.519 5.102 1.00 0.00 H new ATOM 0 HB3 CYS A 129 2.318 -3.202 4.180 1.00 0.00 H new ATOM 28 N ALA A 130 -0.323 -1.953 4.030 1.00 0.00 N ATOM 29 CA ALA A 130 -1.578 -1.658 3.300 1.00 0.00 C ATOM 30 C ALA A 130 -2.715 -1.370 4.317 1.00 0.00 C ATOM 31 O ALA A 130 -3.187 -2.277 5.012 1.00 0.00 O ATOM 32 CB ALA A 130 -1.925 -2.848 2.387 1.00 0.00 C ATOM 0 H ALA A 130 -0.179 -2.946 4.213 1.00 0.00 H new ATOM 0 HA ALA A 130 -1.453 -0.773 2.676 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -2.848 -2.636 1.848 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.116 -3.007 1.674 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.057 -3.745 2.992 1.00 0.00 H new ATOM 38 N THR A 131 -3.120 -0.089 4.408 1.00 0.00 N ATOM 39 CA THR A 131 -4.157 0.375 5.371 1.00 0.00 C ATOM 40 C THR A 131 -5.172 1.253 4.572 1.00 0.00 C ATOM 41 O THR A 131 -6.248 0.753 4.233 1.00 0.00 O ATOM 42 CB THR A 131 -3.471 1.051 6.604 1.00 0.00 C ATOM 43 OG1 THR A 131 -2.576 0.135 7.229 1.00 0.00 O ATOM 44 CG2 THR A 131 -4.457 1.512 7.689 1.00 0.00 C ATOM 0 H THR A 131 -2.744 0.657 3.822 1.00 0.00 H new ATOM 0 HA THR A 131 -4.734 -0.438 5.812 1.00 0.00 H new ATOM 0 HB THR A 131 -2.961 1.926 6.201 1.00 0.00 H new ATOM 0 HG1 THR A 131 -1.652 0.388 7.023 1.00 0.00 H new ATOM 0 HG21 THR A 131 -3.906 1.970 8.510 1.00 0.00 H new ATOM 0 HG22 THR A 131 -5.149 2.240 7.266 1.00 0.00 H new ATOM 0 HG23 THR A 131 -5.016 0.653 8.061 1.00 0.00 H new ATOM 52 N THR A 132 -4.840 2.527 4.266 1.00 0.00 N ATOM 53 CA THR A 132 -5.717 3.439 3.474 1.00 0.00 C ATOM 54 C THR A 132 -5.250 3.366 1.991 1.00 0.00 C ATOM 55 O THR A 132 -4.051 3.479 1.709 1.00 0.00 O ATOM 56 CB THR A 132 -5.651 4.890 4.044 1.00 0.00 C ATOM 57 OG1 THR A 132 -5.958 4.887 5.436 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.634 5.871 3.378 1.00 0.00 C ATOM 0 H THR A 132 -3.962 2.957 4.556 1.00 0.00 H new ATOM 0 HA THR A 132 -6.761 3.133 3.538 1.00 0.00 H new ATOM 0 HB THR A 132 -4.634 5.225 3.841 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.912 5.802 5.783 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.526 6.857 3.830 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.418 5.935 2.312 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.655 5.516 3.521 1.00 0.00 H new ATOM 66 N VAL A 133 -6.211 3.205 1.057 1.00 0.00 N ATOM 67 CA VAL A 133 -5.924 3.001 -0.395 1.00 0.00 C ATOM 68 C VAL A 133 -5.466 4.326 -1.096 1.00 0.00 C ATOM 69 O VAL A 133 -6.261 5.092 -1.646 1.00 0.00 O ATOM 70 CB VAL A 133 -7.144 2.265 -1.060 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.497 3.019 -1.075 1.00 0.00 C ATOM 72 CG2 VAL A 133 -6.811 1.753 -2.479 1.00 0.00 C ATOM 0 H VAL A 133 -7.207 3.211 1.278 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.062 2.346 -0.525 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.303 1.427 -0.381 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -9.252 2.402 -1.561 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -8.806 3.232 -0.052 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -8.386 3.955 -1.623 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -7.683 1.252 -2.899 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.536 2.595 -3.114 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -5.979 1.051 -2.426 1.00 0.00 H new ATOM 82 N ASP A 134 -4.142 4.548 -1.051 1.00 0.00 N ATOM 83 CA ASP A 134 -3.452 5.724 -1.637 1.00 0.00 C ATOM 84 C ASP A 134 -1.965 5.291 -1.758 1.00 0.00 C ATOM 85 O ASP A 134 -1.332 4.917 -0.762 1.00 0.00 O ATOM 86 CB ASP A 134 -3.553 7.012 -0.766 1.00 0.00 C ATOM 87 CG ASP A 134 -4.917 7.710 -0.735 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.642 7.734 0.260 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.233 8.291 -1.936 1.00 0.00 O ATOM 0 H ASP A 134 -3.499 3.901 -0.595 1.00 0.00 H new ATOM 0 HA ASP A 134 -3.916 5.989 -2.587 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.278 6.755 0.257 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.812 7.726 -1.125 1.00 0.00 H new ATOM 95 N ALA A 135 -1.400 5.361 -2.978 1.00 0.00 N ATOM 96 CA ALA A 135 0.005 4.932 -3.249 1.00 0.00 C ATOM 97 C ALA A 135 1.121 5.708 -2.474 1.00 0.00 C ATOM 98 O ALA A 135 2.053 5.067 -1.979 1.00 0.00 O ATOM 99 CB ALA A 135 0.251 5.017 -4.768 1.00 0.00 C ATOM 0 H ALA A 135 -1.889 5.711 -3.802 1.00 0.00 H new ATOM 0 HA ALA A 135 0.087 3.912 -2.873 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.273 4.708 -4.989 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.447 4.360 -5.287 1.00 0.00 H new ATOM 0 HB3 ALA A 135 0.102 6.043 -5.104 1.00 0.00 H new ATOM 105 N LYS A 136 1.020 7.050 -2.347 1.00 0.00 N ATOM 106 CA LYS A 136 1.945 7.867 -1.506 1.00 0.00 C ATOM 107 C LYS A 136 1.817 7.627 0.038 1.00 0.00 C ATOM 108 O LYS A 136 2.833 7.701 0.736 1.00 0.00 O ATOM 109 CB LYS A 136 1.818 9.375 -1.877 1.00 0.00 C ATOM 110 CG LYS A 136 0.536 10.170 -1.514 1.00 0.00 C ATOM 111 CD LYS A 136 -0.702 9.886 -2.391 1.00 0.00 C ATOM 112 CE LYS A 136 -1.899 10.784 -2.035 1.00 0.00 C ATOM 113 NZ LYS A 136 -3.049 10.521 -2.918 1.00 0.00 N ATOM 0 H LYS A 136 0.303 7.601 -2.818 1.00 0.00 H new ATOM 0 HA LYS A 136 2.952 7.523 -1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 136 2.659 9.892 -1.415 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.950 9.453 -2.956 1.00 0.00 H new ATOM 0 HG2 LYS A 136 0.280 9.955 -0.477 1.00 0.00 H new ATOM 0 HG3 LYS A 136 0.763 11.235 -1.573 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.441 10.033 -3.439 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -0.990 8.841 -2.278 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -2.188 10.614 -0.998 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -1.607 11.831 -2.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -3.589 11.399 -3.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -2.708 10.176 -3.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -3.663 9.802 -2.484 1.00 0.00 H new ATOM 126 N PHE A 137 0.606 7.327 0.561 1.00 0.00 N ATOM 127 CA PHE A 137 0.392 6.935 1.984 1.00 0.00 C ATOM 128 C PHE A 137 1.075 5.573 2.343 1.00 0.00 C ATOM 129 O PHE A 137 1.824 5.509 3.322 1.00 0.00 O ATOM 130 CB PHE A 137 -1.146 6.907 2.241 1.00 0.00 C ATOM 131 CG PHE A 137 -1.579 6.657 3.699 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.765 7.731 4.576 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.799 5.351 4.159 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.161 7.504 5.892 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.188 5.127 5.477 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.372 6.203 6.341 1.00 0.00 C ATOM 0 H PHE A 137 -0.254 7.348 0.013 1.00 0.00 H new ATOM 0 HA PHE A 137 0.867 7.666 2.639 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.567 7.858 1.915 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.586 6.132 1.613 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.601 8.741 4.231 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.666 4.515 3.488 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.304 8.337 6.564 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.347 4.118 5.829 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.679 6.028 7.362 1.00 0.00 H new ATOM 146 N ARG A 138 0.804 4.509 1.561 1.00 0.00 N ATOM 147 CA ARG A 138 1.334 3.148 1.813 1.00 0.00 C ATOM 148 C ARG A 138 2.854 3.039 1.439 1.00 0.00 C ATOM 149 O ARG A 138 3.213 3.498 0.347 1.00 0.00 O ATOM 150 CB ARG A 138 0.555 2.109 0.970 1.00 0.00 C ATOM 151 CG ARG A 138 -0.941 1.948 1.318 1.00 0.00 C ATOM 152 CD ARG A 138 -1.644 0.974 0.358 1.00 0.00 C ATOM 153 NE ARG A 138 -3.010 0.651 0.829 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.851 -0.197 0.210 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.570 -0.822 -0.932 1.00 0.00 N ATOM 156 NH2 ARG A 138 -5.025 -0.421 0.769 1.00 0.00 N ATOM 0 H ARG A 138 0.210 4.566 0.734 1.00 0.00 H new ATOM 0 HA ARG A 138 1.213 2.949 2.878 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.636 2.387 -0.081 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.041 1.140 1.082 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -1.040 1.586 2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -1.432 2.920 1.275 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.694 1.414 -0.638 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.060 0.058 0.273 1.00 0.00 H new ATOM 0 HE ARG A 138 -3.336 1.103 1.683 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.671 -0.669 -1.389 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.254 -1.454 -1.349 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -5.270 0.043 1.643 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.687 -1.058 0.327 1.00 0.00 H new ATOM 169 N PRO A 139 3.757 2.416 2.257 1.00 0.00 N ATOM 170 CA PRO A 139 5.193 2.228 1.907 1.00 0.00 C ATOM 171 C PRO A 139 5.422 1.408 0.600 1.00 0.00 C ATOM 172 O PRO A 139 5.060 0.229 0.510 1.00 0.00 O ATOM 173 CB PRO A 139 5.766 1.534 3.157 1.00 0.00 C ATOM 174 CG PRO A 139 4.854 1.963 4.305 1.00 0.00 C ATOM 175 CD PRO A 139 3.472 2.054 3.658 1.00 0.00 C ATOM 0 HA PRO A 139 5.687 3.172 1.676 1.00 0.00 H new ATOM 0 HB2 PRO A 139 5.769 0.450 3.040 1.00 0.00 H new ATOM 0 HB3 PRO A 139 6.797 1.837 3.338 1.00 0.00 H new ATOM 0 HG2 PRO A 139 4.868 1.238 5.119 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.163 2.920 4.725 1.00 0.00 H new ATOM 0 HD2 PRO A 139 2.937 1.107 3.725 1.00 0.00 H new ATOM 0 HD3 PRO A 139 2.851 2.806 4.146 1.00 0.00 H new ATOM 183 N ASN A 140 6.005 2.075 -0.413 1.00 0.00 N ATOM 184 CA ASN A 140 6.149 1.512 -1.783 1.00 0.00 C ATOM 185 C ASN A 140 7.287 0.453 -1.824 1.00 0.00 C ATOM 186 O ASN A 140 8.456 0.752 -1.557 1.00 0.00 O ATOM 187 CB ASN A 140 6.406 2.654 -2.807 1.00 0.00 C ATOM 188 CG ASN A 140 5.221 3.623 -3.024 1.00 0.00 C ATOM 189 OD1 ASN A 140 4.202 3.267 -3.616 1.00 0.00 O ATOM 190 ND2 ASN A 140 5.326 4.857 -2.552 1.00 0.00 N ATOM 0 H ASN A 140 6.390 3.014 -0.314 1.00 0.00 H new ATOM 0 HA ASN A 140 5.220 1.011 -2.057 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.270 3.230 -2.475 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.670 2.208 -3.766 1.00 0.00 H new ATOM 0 HD21 ASN A 140 4.560 5.518 -2.678 1.00 0.00 H new ATOM 0 HD22 ASN A 140 6.173 5.145 -2.062 1.00 0.00 H new ATOM 197 N GLY A 141 6.895 -0.793 -2.139 1.00 0.00 N ATOM 198 CA GLY A 141 7.801 -1.966 -2.111 1.00 0.00 C ATOM 199 C GLY A 141 7.965 -2.589 -0.702 1.00 0.00 C ATOM 200 O GLY A 141 9.099 -2.741 -0.241 1.00 0.00 O ATOM 0 H GLY A 141 5.942 -1.021 -2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.419 -2.726 -2.793 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.781 -1.667 -2.483 1.00 0.00 H new ATOM 204 N CYS A 142 6.844 -2.964 -0.052 1.00 0.00 N ATOM 205 CA CYS A 142 6.843 -3.567 1.305 1.00 0.00 C ATOM 206 C CYS A 142 6.201 -4.982 1.311 1.00 0.00 C ATOM 207 O CYS A 142 5.307 -5.289 0.512 1.00 0.00 O ATOM 208 CB CYS A 142 6.055 -2.623 2.235 1.00 0.00 C ATOM 209 SG CYS A 142 4.307 -2.578 1.781 1.00 0.00 S ATOM 0 H CYS A 142 5.911 -2.859 -0.450 1.00 0.00 H new ATOM 0 HA CYS A 142 7.871 -3.687 1.646 1.00 0.00 H new ATOM 0 HB2 CYS A 142 6.158 -2.955 3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 142 6.475 -1.619 2.180 1.00 0.00 H new ATOM 214 N THR A 143 6.639 -5.824 2.267 1.00 0.00 N ATOM 215 CA THR A 143 6.054 -7.176 2.490 1.00 0.00 C ATOM 216 C THR A 143 4.916 -7.042 3.552 1.00 0.00 C ATOM 217 O THR A 143 5.175 -6.782 4.732 1.00 0.00 O ATOM 218 CB THR A 143 7.171 -8.210 2.839 1.00 0.00 C ATOM 219 OG1 THR A 143 6.579 -9.499 2.949 1.00 0.00 O ATOM 220 CG2 THR A 143 7.996 -7.969 4.122 1.00 0.00 C ATOM 0 H THR A 143 7.401 -5.596 2.905 1.00 0.00 H new ATOM 0 HA THR A 143 5.598 -7.574 1.584 1.00 0.00 H new ATOM 0 HB THR A 143 7.884 -8.105 2.021 1.00 0.00 H new ATOM 0 HG1 THR A 143 7.270 -10.159 3.166 1.00 0.00 H new ATOM 0 HG21 THR A 143 8.732 -8.765 4.236 1.00 0.00 H new ATOM 0 HG22 THR A 143 8.507 -7.009 4.051 1.00 0.00 H new ATOM 0 HG23 THR A 143 7.332 -7.963 4.986 1.00 0.00 H new ATOM 228 N ASP A 144 3.656 -7.200 3.101 1.00 0.00 N ATOM 229 CA ASP A 144 2.456 -7.064 3.966 1.00 0.00 C ATOM 230 C ASP A 144 1.918 -8.484 4.256 1.00 0.00 C ATOM 231 O ASP A 144 1.260 -9.149 3.454 1.00 0.00 O ATOM 232 CB ASP A 144 1.431 -6.136 3.257 1.00 0.00 C ATOM 233 CG ASP A 144 0.232 -5.751 4.140 1.00 0.00 C ATOM 234 OD1 ASP A 144 0.311 -4.965 5.084 1.00 0.00 O ATOM 235 OD2 ASP A 144 -0.923 -6.383 3.756 1.00 0.00 O ATOM 236 OXT ASP A 144 2.263 -8.918 5.511 1.00 0.00 O ATOM 0 H ASP A 144 3.436 -7.425 2.131 1.00 0.00 H new ATOM 0 HA ASP A 144 2.681 -6.598 4.925 1.00 0.00 H new ATOM 0 HB2 ASP A 144 1.939 -5.228 2.934 1.00 0.00 H new ATOM 0 HB3 ASP A 144 1.065 -6.633 2.359 1.00 0.00 H new