USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 109 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 175:sc=-0.00364 (180deg=-0.0186) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 75:sc= 0.295 USER MOD Single : A 7 LYS NZ :NH3+ -140:sc= -0.538 (180deg=-2.38!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.884 0.051 2.332 1.00 0.00 N ATOM 2 CA GLY A 1 -8.377 -1.022 3.152 1.00 0.00 C ATOM 3 C GLY A 1 -7.417 -1.892 2.381 1.00 0.00 C ATOM 4 O GLY A 1 -7.457 -3.121 2.476 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.605 0.582 2.861 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.875 -0.608 4.027 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.207 -1.627 3.517 1.00 0.00 H new ATOM 8 N ARG A 2 -6.556 -1.255 1.620 1.00 0.00 N ATOM 9 CA ARG A 2 -5.598 -1.949 0.788 1.00 0.00 C ATOM 10 C ARG A 2 -4.249 -1.252 0.896 1.00 0.00 C ATOM 11 O ARG A 2 -4.129 -0.079 0.540 1.00 0.00 O ATOM 12 CB ARG A 2 -6.067 -1.923 -0.674 1.00 0.00 C ATOM 13 CG ARG A 2 -5.197 -2.723 -1.637 1.00 0.00 C ATOM 14 CD ARG A 2 -5.600 -2.474 -3.088 1.00 0.00 C ATOM 15 NE ARG A 2 -7.019 -2.762 -3.350 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.658 -2.482 -4.498 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.992 -1.998 -5.537 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.958 -2.719 -4.607 1.00 0.00 N ATOM 0 H ARG A 2 -6.500 -0.238 1.560 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.510 -2.984 1.119 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.086 -2.308 -0.721 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.101 -0.887 -1.012 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.151 -2.451 -1.496 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.283 -3.786 -1.411 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.393 -1.435 -3.343 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.983 -3.091 -3.741 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.557 -3.207 -2.606 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.987 -1.836 -5.468 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.484 -1.788 -6.405 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.472 -3.114 -3.819 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.444 -2.507 -5.478 1.00 0.00 H new ATOM 32 N CYS A 3 -3.267 -1.937 1.412 1.00 0.00 N ATOM 33 CA CYS A 3 -1.927 -1.394 1.512 1.00 0.00 C ATOM 34 C CYS A 3 -0.903 -2.349 0.967 1.00 0.00 C ATOM 35 O CYS A 3 -0.983 -3.561 1.185 1.00 0.00 O ATOM 36 CB CYS A 3 -1.550 -1.034 2.956 1.00 0.00 C ATOM 37 SG CYS A 3 -2.445 0.379 3.669 1.00 0.00 S ATOM 0 H CYS A 3 -3.365 -2.885 1.776 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.930 -0.483 0.914 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.722 -1.906 3.586 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.482 -0.821 2.992 1.00 0.00 H new ATOM 42 N TYR A 4 0.018 -1.819 0.233 1.00 0.00 N ATOM 43 CA TYR A 4 1.155 -2.553 -0.217 1.00 0.00 C ATOM 44 C TYR A 4 2.326 -2.013 0.549 1.00 0.00 C ATOM 45 O TYR A 4 2.599 -0.805 0.497 1.00 0.00 O ATOM 46 CB TYR A 4 1.384 -2.381 -1.720 1.00 0.00 C ATOM 47 CG TYR A 4 0.232 -2.844 -2.582 1.00 0.00 C ATOM 48 CD1 TYR A 4 -0.056 -4.195 -2.723 1.00 0.00 C ATOM 49 CD2 TYR A 4 -0.554 -1.934 -3.272 1.00 0.00 C ATOM 50 CE1 TYR A 4 -1.095 -4.621 -3.522 1.00 0.00 C ATOM 51 CE2 TYR A 4 -1.595 -2.356 -4.070 1.00 0.00 C ATOM 52 CZ TYR A 4 -1.859 -3.697 -4.192 1.00 0.00 C ATOM 53 OH TYR A 4 -2.888 -4.110 -4.994 1.00 0.00 O ATOM 0 H TYR A 4 0.002 -0.847 -0.077 1.00 0.00 H new ATOM 0 HA TYR A 4 1.011 -3.620 -0.048 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.578 -1.329 -1.928 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.280 -2.933 -2.005 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.544 -4.924 -2.198 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.347 -0.878 -3.183 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.307 -5.675 -3.621 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.201 -1.634 -4.597 1.00 0.00 H new ATOM 0 HH TYR A 4 -3.326 -3.329 -5.392 1.00 0.00 H new ATOM 63 N LYS A 5 2.982 -2.850 1.297 1.00 0.00 N ATOM 64 CA LYS A 5 4.075 -2.401 2.116 1.00 0.00 C ATOM 65 C LYS A 5 5.380 -2.298 1.364 1.00 0.00 C ATOM 66 O LYS A 5 6.244 -3.185 1.392 1.00 0.00 O ATOM 67 CB LYS A 5 4.172 -3.152 3.439 1.00 0.00 C ATOM 68 CG LYS A 5 2.986 -2.848 4.341 1.00 0.00 C ATOM 69 CD LYS A 5 3.064 -3.557 5.672 1.00 0.00 C ATOM 70 CE LYS A 5 1.897 -3.146 6.552 1.00 0.00 C ATOM 71 NZ LYS A 5 1.885 -3.867 7.836 1.00 0.00 N ATOM 0 H LYS A 5 2.781 -3.848 1.359 1.00 0.00 H new ATOM 0 HA LYS A 5 3.841 -1.374 2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.219 -4.224 3.247 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.097 -2.878 3.947 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.931 -1.773 4.510 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.066 -3.138 3.834 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.052 -4.636 5.519 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.005 -3.316 6.167 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.947 -2.074 6.740 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.962 -3.334 6.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.071 -3.554 8.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.811 -4.889 7.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.765 -3.668 8.354 1.00 0.00 H new ATOM 85 N SER A 6 5.440 -1.253 0.615 1.00 0.00 N ATOM 86 CA SER A 6 6.557 -0.840 -0.141 1.00 0.00 C ATOM 87 C SER A 6 7.181 0.356 0.575 1.00 0.00 C ATOM 88 O SER A 6 6.785 0.672 1.706 1.00 0.00 O ATOM 89 CB SER A 6 6.026 -0.448 -1.512 1.00 0.00 C ATOM 90 OG SER A 6 4.866 0.369 -1.365 1.00 0.00 O ATOM 0 H SER A 6 4.646 -0.621 0.511 1.00 0.00 H new ATOM 0 HA SER A 6 7.316 -1.615 -0.248 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.793 0.090 -2.069 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.782 -1.341 -2.087 1.00 0.00 H new ATOM 0 HG SER A 6 5.134 1.270 -1.088 1.00 0.00 H new ATOM 96 N LYS A 7 8.152 0.985 -0.018 1.00 0.00 N ATOM 97 CA LYS A 7 8.705 2.194 0.542 1.00 0.00 C ATOM 98 C LYS A 7 8.605 3.306 -0.506 1.00 0.00 C ATOM 99 O LYS A 7 9.321 3.254 -1.516 1.00 0.00 O ATOM 100 CB LYS A 7 10.161 1.975 0.979 1.00 0.00 C ATOM 101 CG LYS A 7 10.786 3.167 1.686 1.00 0.00 C ATOM 102 CD LYS A 7 12.236 2.919 2.152 1.00 0.00 C ATOM 103 CE LYS A 7 13.284 2.924 1.022 1.00 0.00 C ATOM 104 NZ LYS A 7 13.243 1.732 0.144 1.00 0.00 N ATOM 0 H LYS A 7 8.582 0.684 -0.892 1.00 0.00 H new ATOM 0 HA LYS A 7 8.142 2.481 1.430 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.203 1.111 1.642 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.760 1.733 0.101 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.771 4.026 1.015 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.175 3.427 2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.505 3.683 2.882 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.279 1.958 2.665 1.00 0.00 H new ATOM 0 HE2 LYS A 7 13.138 3.815 0.411 1.00 0.00 H new ATOM 0 HE3 LYS A 7 14.277 3.000 1.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 14.213 1.436 -0.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.752 0.957 0.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.735 1.964 -0.733 1.00 0.00 H new ATOM 118 N PRO A 8 7.683 4.285 -0.352 1.00 0.00 N ATOM 119 CA PRO A 8 6.715 4.356 0.765 1.00 0.00 C ATOM 120 C PRO A 8 5.554 3.358 0.589 1.00 0.00 C ATOM 121 O PRO A 8 5.313 2.877 -0.533 1.00 0.00 O ATOM 122 CB PRO A 8 6.175 5.785 0.648 1.00 0.00 C ATOM 123 CG PRO A 8 6.269 6.094 -0.794 1.00 0.00 C ATOM 124 CD PRO A 8 7.517 5.421 -1.278 1.00 0.00 C ATOM 0 HA PRO A 8 7.173 4.115 1.724 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.147 5.852 1.003 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.764 6.483 1.244 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.394 5.726 -1.330 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.316 7.170 -0.961 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.416 5.085 -2.310 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.374 6.094 -1.244 1.00 0.00 H new ATOM 132 N PRO A 9 4.848 3.008 1.684 1.00 0.00 N ATOM 133 CA PRO A 9 3.715 2.085 1.630 1.00 0.00 C ATOM 134 C PRO A 9 2.585 2.657 0.798 1.00 0.00 C ATOM 135 O PRO A 9 2.174 3.803 0.990 1.00 0.00 O ATOM 136 CB PRO A 9 3.272 1.939 3.093 1.00 0.00 C ATOM 137 CG PRO A 9 3.852 3.119 3.796 1.00 0.00 C ATOM 138 CD PRO A 9 5.110 3.468 3.060 1.00 0.00 C ATOM 0 HA PRO A 9 3.985 1.134 1.171 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.185 1.926 3.176 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.636 1.006 3.523 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.154 3.956 3.792 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.064 2.885 4.839 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.309 4.539 3.093 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.978 2.969 3.491 1.00 0.00 H new ATOM 146 N ILE A 10 2.102 1.887 -0.124 1.00 0.00 N ATOM 147 CA ILE A 10 1.032 2.330 -0.969 1.00 0.00 C ATOM 148 C ILE A 10 -0.281 1.954 -0.313 1.00 0.00 C ATOM 149 O ILE A 10 -0.671 0.785 -0.305 1.00 0.00 O ATOM 150 CB ILE A 10 1.125 1.694 -2.377 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.514 1.948 -2.976 1.00 0.00 C ATOM 152 CG2 ILE A 10 0.046 2.276 -3.291 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.762 1.229 -4.280 1.00 0.00 C ATOM 0 H ILE A 10 2.432 0.941 -0.314 1.00 0.00 H new ATOM 0 HA ILE A 10 1.099 3.411 -1.095 1.00 0.00 H new ATOM 0 HB ILE A 10 0.968 0.619 -2.289 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.640 3.019 -3.134 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.271 1.641 -2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.121 1.821 -4.279 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.938 2.069 -2.870 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.184 3.354 -3.377 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.765 1.460 -4.638 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.671 0.154 -4.126 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.029 1.553 -5.019 1.00 0.00 H new ATOM 165 N CYS A 11 -0.925 2.922 0.265 1.00 0.00 N ATOM 166 CA CYS A 11 -2.159 2.706 0.954 1.00 0.00 C ATOM 167 C CYS A 11 -3.321 3.378 0.280 1.00 0.00 C ATOM 168 O CYS A 11 -3.279 4.565 -0.063 1.00 0.00 O ATOM 169 CB CYS A 11 -2.074 3.108 2.429 1.00 0.00 C ATOM 170 SG CYS A 11 -1.143 1.929 3.463 1.00 0.00 S ATOM 0 H CYS A 11 -0.606 3.891 0.271 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.340 1.632 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.605 4.089 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.084 3.207 2.827 1.00 0.00 H new ATOM 175 N PHE A 12 -4.327 2.599 0.051 1.00 0.00 N ATOM 176 CA PHE A 12 -5.574 3.035 -0.492 1.00 0.00 C ATOM 177 C PHE A 12 -6.571 2.972 0.644 1.00 0.00 C ATOM 178 O PHE A 12 -6.607 1.957 1.361 1.00 0.00 O ATOM 179 CB PHE A 12 -6.037 2.098 -1.614 1.00 0.00 C ATOM 180 CG PHE A 12 -5.067 1.956 -2.757 1.00 0.00 C ATOM 181 CD1 PHE A 12 -5.163 2.773 -3.866 1.00 0.00 C ATOM 182 CD2 PHE A 12 -4.066 1.003 -2.721 1.00 0.00 C ATOM 183 CE1 PHE A 12 -4.281 2.646 -4.919 1.00 0.00 C ATOM 184 CE2 PHE A 12 -3.183 0.872 -3.765 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.288 1.691 -4.868 1.00 0.00 C ATOM 0 H PHE A 12 -4.302 1.598 0.245 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.482 4.037 -0.910 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.225 1.111 -1.190 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.987 2.463 -2.005 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.940 3.522 -3.910 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.977 0.354 -1.862 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.368 3.292 -5.780 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.404 0.125 -3.721 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.595 1.585 -5.690 1.00 0.00 H new ATOM 195 N PRO A 13 -7.379 4.022 0.853 1.00 0.00 N ATOM 196 CA PRO A 13 -8.364 4.097 1.967 1.00 0.00 C ATOM 197 C PRO A 13 -9.520 3.078 1.845 1.00 0.00 C ATOM 198 O PRO A 13 -10.508 3.145 2.576 1.00 0.00 O ATOM 199 CB PRO A 13 -8.906 5.521 1.863 1.00 0.00 C ATOM 200 CG PRO A 13 -8.693 5.902 0.443 1.00 0.00 C ATOM 201 CD PRO A 13 -7.410 5.244 0.029 1.00 0.00 C ATOM 0 HA PRO A 13 -7.894 3.859 2.921 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.962 5.563 2.130 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.379 6.196 2.538 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.522 5.567 -0.180 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.630 6.985 0.334 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.401 5.012 -1.036 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.548 5.883 0.223 1.00 0.00 H new ATOM 209 N ASP A 14 -9.379 2.156 0.917 1.00 0.00 N ATOM 210 CA ASP A 14 -10.334 1.082 0.706 1.00 0.00 C ATOM 211 C ASP A 14 -9.925 -0.125 1.540 1.00 0.00 C ATOM 212 O ASP A 14 -10.536 -1.197 1.464 1.00 0.00 O ATOM 213 CB ASP A 14 -10.387 0.675 -0.780 1.00 0.00 C ATOM 214 CG ASP A 14 -10.878 1.768 -1.699 1.00 0.00 C ATOM 215 OD1 ASP A 14 -10.046 2.427 -2.373 1.00 0.00 O ATOM 216 OD2 ASP A 14 -12.107 1.985 -1.788 1.00 0.00 O ATOM 0 H ASP A 14 -8.586 2.129 0.276 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.321 1.433 1.006 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.391 0.368 -1.098 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.037 -0.193 -0.885 1.00 0.00 H new