USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 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 -5:sc= 0.612 USER MOD Set 1.2: A 131 THR OG1 : rot 99:sc= 0.741 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=-0.27) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 128 -1.162 -1.499 9.456 1.00 0.00 N ATOM 8 CA SER A 128 -0.631 -2.278 8.303 1.00 0.00 C ATOM 9 C SER A 128 -0.324 -1.380 7.062 1.00 0.00 C ATOM 10 O SER A 128 -0.737 -0.217 6.981 1.00 0.00 O ATOM 11 CB SER A 128 -1.641 -3.412 7.982 1.00 0.00 C ATOM 12 OG SER A 128 -2.890 -2.914 7.511 1.00 0.00 O ATOM 0 HA SER A 128 0.331 -2.714 8.572 1.00 0.00 H new ATOM 0 HB2 SER A 128 -1.211 -4.075 7.231 1.00 0.00 H new ATOM 0 HB3 SER A 128 -1.807 -4.011 8.878 1.00 0.00 H new ATOM 0 HG SER A 128 -2.893 -1.935 7.563 1.00 0.00 H new ATOM 18 N CYS A 129 0.404 -1.955 6.080 1.00 0.00 N ATOM 19 CA CYS A 129 0.758 -1.268 4.803 1.00 0.00 C ATOM 20 C CYS A 129 -0.483 -0.807 3.977 1.00 0.00 C ATOM 21 O CYS A 129 -0.597 0.392 3.710 1.00 0.00 O ATOM 22 CB CYS A 129 1.687 -2.201 3.994 1.00 0.00 C ATOM 23 SG CYS A 129 2.214 -1.414 2.460 1.00 0.00 S ATOM 0 H CYS A 129 0.766 -2.907 6.143 1.00 0.00 H new ATOM 0 HA CYS A 129 1.279 -0.340 5.041 1.00 0.00 H new ATOM 0 HB2 CYS A 129 2.560 -2.460 4.593 1.00 0.00 H new ATOM 0 HB3 CYS A 129 1.167 -3.132 3.769 1.00 0.00 H new ATOM 28 N ALA A 130 -1.405 -1.727 3.618 1.00 0.00 N ATOM 29 CA ALA A 130 -2.667 -1.377 2.925 1.00 0.00 C ATOM 30 C ALA A 130 -3.806 -1.221 3.970 1.00 0.00 C ATOM 31 O ALA A 130 -4.386 -2.205 4.444 1.00 0.00 O ATOM 32 CB ALA A 130 -2.984 -2.463 1.881 1.00 0.00 C ATOM 0 H ALA A 130 -1.298 -2.725 3.798 1.00 0.00 H new ATOM 0 HA ALA A 130 -2.568 -0.426 2.402 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.912 -2.213 1.366 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -2.171 -2.520 1.157 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -3.094 -3.426 2.380 1.00 0.00 H new ATOM 38 N THR A 131 -4.093 0.042 4.326 1.00 0.00 N ATOM 39 CA THR A 131 -5.195 0.415 5.258 1.00 0.00 C ATOM 40 C THR A 131 -6.010 1.531 4.534 1.00 0.00 C ATOM 41 O THR A 131 -7.141 1.273 4.113 1.00 0.00 O ATOM 42 CB THR A 131 -4.640 0.804 6.666 1.00 0.00 C ATOM 43 OG1 THR A 131 -3.844 -0.252 7.192 1.00 0.00 O ATOM 44 CG2 THR A 131 -5.740 1.094 7.700 1.00 0.00 C ATOM 0 H THR A 131 -3.569 0.845 3.979 1.00 0.00 H new ATOM 0 HA THR A 131 -5.862 -0.418 5.478 1.00 0.00 H new ATOM 0 HB THR A 131 -4.060 1.713 6.506 1.00 0.00 H new ATOM 0 HG1 THR A 131 -2.896 -0.053 7.042 1.00 0.00 H new ATOM 0 HG21 THR A 131 -5.283 1.357 8.654 1.00 0.00 H new ATOM 0 HG22 THR A 131 -6.357 1.923 7.352 1.00 0.00 H new ATOM 0 HG23 THR A 131 -6.362 0.208 7.828 1.00 0.00 H new ATOM 52 N THR A 132 -5.434 2.744 4.369 1.00 0.00 N ATOM 53 CA THR A 132 -6.044 3.845 3.576 1.00 0.00 C ATOM 54 C THR A 132 -5.605 3.647 2.091 1.00 0.00 C ATOM 55 O THR A 132 -4.426 3.405 1.802 1.00 0.00 O ATOM 56 CB THR A 132 -5.598 5.225 4.151 1.00 0.00 C ATOM 57 OG1 THR A 132 -5.892 5.302 5.544 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.294 6.427 3.489 1.00 0.00 C ATOM 0 H THR A 132 -4.534 2.991 4.780 1.00 0.00 H new ATOM 0 HA THR A 132 -7.132 3.825 3.631 1.00 0.00 H new ATOM 0 HB THR A 132 -4.528 5.281 3.949 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.605 6.172 5.891 1.00 0.00 H new ATOM 0 HG21 THR A 132 -5.933 7.351 3.941 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.071 6.434 2.422 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.371 6.349 3.634 1.00 0.00 H new ATOM 66 N VAL A 133 -6.570 3.770 1.158 1.00 0.00 N ATOM 67 CA VAL A 133 -6.333 3.522 -0.297 1.00 0.00 C ATOM 68 C VAL A 133 -5.720 4.818 -0.923 1.00 0.00 C ATOM 69 O VAL A 133 -6.440 5.709 -1.383 1.00 0.00 O ATOM 70 CB VAL A 133 -7.653 3.047 -1.009 1.00 0.00 C ATOM 71 CG1 VAL A 133 -7.428 2.702 -2.502 1.00 0.00 C ATOM 72 CG2 VAL A 133 -8.342 1.825 -0.351 1.00 0.00 C ATOM 0 H VAL A 133 -7.529 4.040 1.378 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.621 2.709 -0.439 1.00 0.00 H new ATOM 0 HB VAL A 133 -8.310 3.910 -0.903 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -8.369 2.380 -2.947 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -7.061 3.583 -3.028 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -6.695 1.900 -2.584 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -9.242 1.570 -0.910 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -7.659 0.976 -0.357 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -8.610 2.068 0.677 1.00 0.00 H new ATOM 82 N ASP A 134 -4.376 4.889 -0.915 1.00 0.00 N ATOM 83 CA ASP A 134 -3.597 6.035 -1.453 1.00 0.00 C ATOM 84 C ASP A 134 -2.155 5.534 -1.744 1.00 0.00 C ATOM 85 O ASP A 134 -1.537 4.831 -0.934 1.00 0.00 O ATOM 86 CB ASP A 134 -3.506 7.237 -0.462 1.00 0.00 C ATOM 87 CG ASP A 134 -4.746 8.137 -0.367 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.327 8.601 -1.348 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.113 8.380 0.931 1.00 0.00 O ATOM 0 H ASP A 134 -3.788 4.148 -0.532 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.108 6.392 -2.347 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.291 6.845 0.532 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.656 7.855 -0.751 1.00 0.00 H new ATOM 95 N ALA A 135 -1.599 5.970 -2.891 1.00 0.00 N ATOM 96 CA ALA A 135 -0.176 5.707 -3.252 1.00 0.00 C ATOM 97 C ALA A 135 0.875 6.387 -2.311 1.00 0.00 C ATOM 98 O ALA A 135 1.890 5.757 -2.001 1.00 0.00 O ATOM 99 CB ALA A 135 0.044 6.148 -4.712 1.00 0.00 C ATOM 0 H ALA A 135 -2.109 6.509 -3.591 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.009 4.637 -3.127 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.080 5.964 -4.996 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.618 5.581 -5.367 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.175 7.212 -4.808 1.00 0.00 H new ATOM 105 N LYS A 136 0.628 7.633 -1.842 1.00 0.00 N ATOM 106 CA LYS A 136 1.468 8.304 -0.804 1.00 0.00 C ATOM 107 C LYS A 136 1.398 7.667 0.629 1.00 0.00 C ATOM 108 O LYS A 136 2.371 7.795 1.379 1.00 0.00 O ATOM 109 CB LYS A 136 1.172 9.835 -0.790 1.00 0.00 C ATOM 110 CG LYS A 136 -0.278 10.378 -0.674 1.00 0.00 C ATOM 111 CD LYS A 136 -0.948 10.260 0.709 1.00 0.00 C ATOM 112 CE LYS A 136 -2.298 10.995 0.782 1.00 0.00 C ATOM 113 NZ LYS A 136 -2.935 10.821 2.100 1.00 0.00 N ATOM 0 H LYS A 136 -0.153 8.204 -2.166 1.00 0.00 H new ATOM 0 HA LYS A 136 2.504 8.139 -1.100 1.00 0.00 H new ATOM 0 HB2 LYS A 136 1.737 10.260 0.040 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.593 10.248 -1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.273 11.429 -0.962 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -0.898 9.852 -1.400 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -1.100 9.207 0.946 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -0.278 10.664 1.468 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -2.147 12.057 0.587 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -2.961 10.619 0.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -3.843 11.328 2.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -3.101 9.809 2.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -2.312 11.202 2.840 1.00 0.00 H new ATOM 126 N PHE A 137 0.300 6.972 0.998 1.00 0.00 N ATOM 127 CA PHE A 137 0.198 6.199 2.268 1.00 0.00 C ATOM 128 C PHE A 137 1.028 4.874 2.210 1.00 0.00 C ATOM 129 O PHE A 137 1.826 4.625 3.117 1.00 0.00 O ATOM 130 CB PHE A 137 -1.313 5.951 2.562 1.00 0.00 C ATOM 131 CG PHE A 137 -1.613 5.242 3.898 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.759 5.985 5.075 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.730 3.846 3.950 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.008 5.341 6.285 1.00 0.00 C ATOM 135 CE2 PHE A 137 -1.965 3.206 5.163 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.108 3.953 6.329 1.00 0.00 C ATOM 0 H PHE A 137 -0.544 6.927 0.427 1.00 0.00 H new ATOM 0 HA PHE A 137 0.632 6.770 3.089 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.831 6.910 2.554 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.732 5.356 1.751 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.678 7.062 5.045 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.637 3.265 3.045 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.124 5.919 7.190 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.037 2.129 5.200 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.297 3.455 7.269 1.00 0.00 H new ATOM 146 N ARG A 138 0.819 4.043 1.169 1.00 0.00 N ATOM 147 CA ARG A 138 1.455 2.711 1.026 1.00 0.00 C ATOM 148 C ARG A 138 2.951 2.845 0.576 1.00 0.00 C ATOM 149 O ARG A 138 3.179 3.377 -0.517 1.00 0.00 O ATOM 150 CB ARG A 138 0.672 1.884 -0.024 1.00 0.00 C ATOM 151 CG ARG A 138 -0.773 1.506 0.378 1.00 0.00 C ATOM 152 CD ARG A 138 -1.594 0.976 -0.807 1.00 0.00 C ATOM 153 NE ARG A 138 -2.943 0.556 -0.363 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.958 0.247 -1.189 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.887 0.317 -2.517 1.00 0.00 N ATOM 156 NH2 ARG A 138 -5.092 -0.154 -0.648 1.00 0.00 N ATOM 0 H ARG A 138 0.198 4.277 0.394 1.00 0.00 H new ATOM 0 HA ARG A 138 1.433 2.210 1.994 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.637 2.449 -0.955 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.226 0.968 -0.228 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.742 0.749 1.162 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -1.270 2.380 0.798 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.681 1.749 -1.570 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.078 0.133 -1.265 1.00 0.00 H new ATOM 0 HE ARG A 138 -3.114 0.497 0.641 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -3.023 0.620 -2.966 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.697 0.067 -3.085 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -5.178 -0.221 0.366 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.884 -0.397 -1.244 1.00 0.00 H new ATOM 169 N PRO A 139 3.988 2.373 1.334 1.00 0.00 N ATOM 170 CA PRO A 139 5.411 2.457 0.908 1.00 0.00 C ATOM 171 C PRO A 139 5.762 1.507 -0.274 1.00 0.00 C ATOM 172 O PRO A 139 5.228 0.394 -0.370 1.00 0.00 O ATOM 173 CB PRO A 139 6.193 2.101 2.191 1.00 0.00 C ATOM 174 CG PRO A 139 5.197 2.242 3.342 1.00 0.00 C ATOM 175 CD PRO A 139 3.851 1.883 2.717 1.00 0.00 C ATOM 0 HA PRO A 139 5.658 3.443 0.515 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.588 1.087 2.139 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.044 2.768 2.327 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.444 1.574 4.167 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.192 3.255 3.743 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.665 0.810 2.748 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.023 2.366 3.236 1.00 0.00 H new ATOM 183 N ASN A 140 6.680 1.951 -1.154 1.00 0.00 N ATOM 184 CA ASN A 140 7.091 1.174 -2.359 1.00 0.00 C ATOM 185 C ASN A 140 7.940 -0.071 -1.956 1.00 0.00 C ATOM 186 O ASN A 140 9.055 0.048 -1.436 1.00 0.00 O ATOM 187 CB ASN A 140 7.804 2.093 -3.395 1.00 0.00 C ATOM 188 CG ASN A 140 9.116 2.806 -2.985 1.00 0.00 C ATOM 189 OD1 ASN A 140 9.109 3.770 -2.220 1.00 0.00 O ATOM 190 ND2 ASN A 140 10.257 2.356 -3.486 1.00 0.00 N ATOM 0 H ASN A 140 7.158 2.847 -1.060 1.00 0.00 H new ATOM 0 HA ASN A 140 6.198 0.790 -2.852 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.018 1.490 -4.277 1.00 0.00 H new ATOM 0 HB3 ASN A 140 7.093 2.861 -3.699 1.00 0.00 H new ATOM 0 HD21 ASN A 140 11.137 2.809 -3.238 1.00 0.00 H new ATOM 0 HD22 ASN A 140 10.256 1.557 -4.119 1.00 0.00 H new ATOM 197 N GLY A 141 7.349 -1.260 -2.163 1.00 0.00 N ATOM 198 CA GLY A 141 7.926 -2.546 -1.705 1.00 0.00 C ATOM 199 C GLY A 141 7.844 -2.769 -0.173 1.00 0.00 C ATOM 200 O GLY A 141 8.870 -3.068 0.444 1.00 0.00 O ATOM 0 H GLY A 141 6.459 -1.362 -2.651 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.409 -3.363 -2.208 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.971 -2.593 -2.012 1.00 0.00 H new ATOM 204 N CYS A 142 6.638 -2.650 0.424 1.00 0.00 N ATOM 205 CA CYS A 142 6.445 -2.823 1.886 1.00 0.00 C ATOM 206 C CYS A 142 6.229 -4.313 2.267 1.00 0.00 C ATOM 207 O CYS A 142 5.485 -5.045 1.604 1.00 0.00 O ATOM 208 CB CYS A 142 5.258 -1.958 2.352 1.00 0.00 C ATOM 209 SG CYS A 142 3.687 -2.492 1.640 1.00 0.00 S ATOM 0 H CYS A 142 5.780 -2.434 -0.083 1.00 0.00 H new ATOM 0 HA CYS A 142 7.352 -2.495 2.394 1.00 0.00 H new ATOM 0 HB2 CYS A 142 5.191 -1.995 3.439 1.00 0.00 H new ATOM 0 HB3 CYS A 142 5.442 -0.919 2.079 1.00 0.00 H new ATOM 214 N THR A 143 6.883 -4.738 3.364 1.00 0.00 N ATOM 215 CA THR A 143 6.799 -6.135 3.874 1.00 0.00 C ATOM 216 C THR A 143 5.647 -6.184 4.922 1.00 0.00 C ATOM 217 O THR A 143 5.781 -5.665 6.036 1.00 0.00 O ATOM 218 CB THR A 143 8.181 -6.568 4.454 1.00 0.00 C ATOM 219 OG1 THR A 143 9.188 -6.450 3.450 1.00 0.00 O ATOM 220 CG2 THR A 143 8.220 -8.027 4.946 1.00 0.00 C ATOM 0 H THR A 143 7.483 -4.133 3.925 1.00 0.00 H new ATOM 0 HA THR A 143 6.570 -6.846 3.080 1.00 0.00 H new ATOM 0 HB THR A 143 8.355 -5.908 5.304 1.00 0.00 H new ATOM 0 HG1 THR A 143 10.053 -6.722 3.821 1.00 0.00 H new ATOM 0 HG21 THR A 143 9.213 -8.253 5.335 1.00 0.00 H new ATOM 0 HG22 THR A 143 7.481 -8.165 5.735 1.00 0.00 H new ATOM 0 HG23 THR A 143 7.994 -8.697 4.116 1.00 0.00 H new ATOM 228 N ASP A 144 4.517 -6.805 4.533 1.00 0.00 N ATOM 229 CA ASP A 144 3.311 -6.908 5.391 1.00 0.00 C ATOM 230 C ASP A 144 2.650 -8.276 5.101 1.00 0.00 C ATOM 231 O ASP A 144 2.657 -9.204 5.909 1.00 0.00 O ATOM 232 CB ASP A 144 2.391 -5.679 5.148 1.00 0.00 C ATOM 233 CG ASP A 144 1.174 -5.605 6.080 1.00 0.00 C ATOM 234 OD1 ASP A 144 0.052 -5.993 5.759 1.00 0.00 O ATOM 235 OD2 ASP A 144 1.487 -5.057 7.298 1.00 0.00 O ATOM 236 OXT ASP A 144 2.058 -8.341 3.861 1.00 0.00 O ATOM 0 H ASP A 144 4.410 -7.249 3.621 1.00 0.00 H new ATOM 0 HA ASP A 144 3.549 -6.880 6.454 1.00 0.00 H new ATOM 0 HB2 ASP A 144 2.980 -4.770 5.267 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.042 -5.700 4.116 1.00 0.00 H new