USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 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 Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.35 X(o=-0.35,f=-0.35) USER MOD Single : A 9 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0113) USER MOD Single : A 11 ASN : amide:sc= -0.116 X(o=-0.12,f=0.097) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N TYR A 4 1.642 4.517 -8.211 1.00 0.00 N ATOM 55 CA TYR A 4 1.381 5.751 -8.949 1.00 0.00 C ATOM 56 C TYR A 4 1.506 5.532 -10.463 1.00 0.00 C ATOM 57 O TYR A 4 1.842 4.436 -10.923 1.00 0.00 O ATOM 58 CB TYR A 4 2.321 6.862 -8.457 1.00 0.00 C ATOM 59 CG TYR A 4 1.656 8.216 -8.279 1.00 0.00 C ATOM 60 CD1 TYR A 4 0.597 8.370 -7.362 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.094 9.325 -9.028 1.00 0.00 C ATOM 62 CE1 TYR A 4 -0.031 9.618 -7.205 1.00 0.00 C ATOM 63 CE2 TYR A 4 1.473 10.578 -8.878 1.00 0.00 C ATOM 64 CZ TYR A 4 0.403 10.730 -7.965 1.00 0.00 C ATOM 65 OH TYR A 4 -0.210 11.939 -7.807 1.00 0.00 O ATOM 0 HA TYR A 4 0.354 6.062 -8.759 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.757 6.557 -7.505 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.143 6.965 -9.165 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.266 7.525 -6.777 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.913 9.213 -9.723 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.845 9.728 -6.504 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.812 11.423 -9.459 1.00 0.00 H new ATOM 0 HH TYR A 4 0.207 12.597 -8.401 1.00 0.00 H new ATOM 75 N HIS A 5 1.255 6.599 -11.221 1.00 0.00 N ATOM 76 CA HIS A 5 1.381 6.637 -12.673 1.00 0.00 C ATOM 77 C HIS A 5 2.628 7.465 -13.015 1.00 0.00 C ATOM 78 O HIS A 5 3.623 6.943 -13.521 1.00 0.00 O ATOM 79 CB HIS A 5 0.098 7.222 -13.305 1.00 0.00 C ATOM 80 CG HIS A 5 -0.439 6.381 -14.437 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.273 6.617 -15.792 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.188 5.242 -14.303 1.00 0.00 C ATOM 83 CE1 HIS A 5 -0.907 5.638 -16.465 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.470 4.790 -15.580 1.00 0.00 N ATOM 0 H HIS A 5 0.949 7.488 -10.826 1.00 0.00 H new ATOM 0 HA HIS A 5 1.499 5.634 -13.083 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.668 7.317 -12.536 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.307 8.226 -13.673 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.499 4.784 -13.376 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.957 5.547 -17.540 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.011 3.957 -15.812 1.00 0.00 H new ATOM 93 N ALA A 6 2.598 8.761 -12.679 1.00 0.00 N ATOM 94 CA ALA A 6 3.673 9.720 -12.934 1.00 0.00 C ATOM 95 C ALA A 6 4.669 9.704 -11.772 1.00 0.00 C ATOM 96 O ALA A 6 4.895 10.714 -11.101 1.00 0.00 O ATOM 97 CB ALA A 6 3.073 11.110 -13.180 1.00 0.00 C ATOM 0 H ALA A 6 1.797 9.181 -12.207 1.00 0.00 H new ATOM 0 HA ALA A 6 4.225 9.441 -13.832 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.875 11.824 -13.370 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.409 11.072 -14.043 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.509 11.423 -12.302 1.00 0.00 H new ATOM 103 N HIS A 7 5.202 8.516 -11.502 1.00 0.00 N ATOM 104 CA HIS A 7 6.194 8.254 -10.483 1.00 0.00 C ATOM 105 C HIS A 7 7.428 9.171 -10.613 1.00 0.00 C ATOM 106 O HIS A 7 7.762 9.606 -11.726 1.00 0.00 O ATOM 107 CB HIS A 7 6.613 6.776 -10.527 1.00 0.00 C ATOM 108 CG HIS A 7 6.731 6.170 -11.909 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.428 6.697 -12.985 1.00 0.00 N ATOM 110 CD2 HIS A 7 6.061 5.061 -12.351 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.164 5.934 -14.062 1.00 0.00 C ATOM 112 NE2 HIS A 7 6.349 4.924 -13.697 1.00 0.00 N ATOM 0 H HIS A 7 4.937 7.676 -12.016 1.00 0.00 H new ATOM 0 HA HIS A 7 5.738 8.474 -9.518 1.00 0.00 H new ATOM 0 HB2 HIS A 7 7.574 6.674 -10.022 1.00 0.00 H new ATOM 0 HB3 HIS A 7 5.889 6.195 -9.956 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.428 4.415 -11.761 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.544 6.104 -15.059 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.004 4.185 -14.309 1.00 0.00 H new ATOM 121 N PRO A 8 8.136 9.411 -9.493 1.00 0.00 N ATOM 122 CA PRO A 8 9.265 10.322 -9.414 1.00 0.00 C ATOM 123 C PRO A 8 10.474 9.810 -10.200 1.00 0.00 C ATOM 124 O PRO A 8 10.641 8.611 -10.433 1.00 0.00 O ATOM 125 CB PRO A 8 9.566 10.463 -7.919 1.00 0.00 C ATOM 126 CG PRO A 8 9.068 9.161 -7.307 1.00 0.00 C ATOM 127 CD PRO A 8 7.878 8.815 -8.189 1.00 0.00 C ATOM 0 HA PRO A 8 9.033 11.286 -9.866 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.632 10.604 -7.740 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.054 11.325 -7.490 1.00 0.00 H new ATOM 0 HG2 PRO A 8 9.831 8.383 -7.332 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.777 9.288 -6.264 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.760 7.735 -8.274 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.954 9.204 -7.762 1.00 0.00 H new ATOM 135 N LYS A 9 11.322 10.757 -10.599 1.00 0.00 N ATOM 136 CA LYS A 9 12.557 10.531 -11.337 1.00 0.00 C ATOM 137 C LYS A 9 13.730 10.329 -10.353 1.00 0.00 C ATOM 138 O LYS A 9 13.598 10.669 -9.172 1.00 0.00 O ATOM 139 CB LYS A 9 12.775 11.751 -12.251 1.00 0.00 C ATOM 140 CG LYS A 9 12.079 11.670 -13.621 1.00 0.00 C ATOM 141 CD LYS A 9 10.541 11.629 -13.549 1.00 0.00 C ATOM 142 CE LYS A 9 9.882 11.671 -14.937 1.00 0.00 C ATOM 143 NZ LYS A 9 10.029 12.985 -15.611 1.00 0.00 N ATOM 0 H LYS A 9 11.157 11.745 -10.407 1.00 0.00 H new ATOM 0 HA LYS A 9 12.498 9.628 -11.945 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.421 12.642 -11.733 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.845 11.879 -12.411 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.380 12.529 -14.220 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.431 10.779 -14.142 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.229 10.722 -13.030 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.186 12.473 -12.957 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.321 10.896 -15.565 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.822 11.437 -14.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.508 12.974 -16.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.647 13.734 -14.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.036 13.169 -15.796 1.00 0.00 H new ATOM 172 N ASN A 11 18.032 10.926 -10.328 1.00 0.00 N ATOM 173 CA ASN A 11 18.961 12.047 -10.153 1.00 0.00 C ATOM 174 C ASN A 11 18.546 13.265 -10.993 1.00 0.00 C ATOM 175 O ASN A 11 19.346 13.883 -11.695 1.00 0.00 O ATOM 176 CB ASN A 11 20.405 11.592 -10.420 1.00 0.00 C ATOM 177 CG ASN A 11 20.721 11.314 -11.895 1.00 0.00 C ATOM 178 OD1 ASN A 11 20.008 10.565 -12.563 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.795 11.890 -12.425 1.00 0.00 N ATOM 0 HA ASN A 11 18.917 12.378 -9.115 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.088 12.358 -10.053 1.00 0.00 H new ATOM 0 HB3 ASN A 11 20.601 10.688 -9.843 1.00 0.00 H new ATOM 0 HD21 ASN A 11 22.039 11.714 -13.400 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.375 12.508 -11.857 1.00 0.00 H new ATOM 186 N SER A 12 17.268 13.622 -10.915 1.00 0.00 N ATOM 187 CA SER A 12 16.642 14.660 -11.722 1.00 0.00 C ATOM 188 C SER A 12 17.272 16.042 -11.479 1.00 0.00 C ATOM 189 O SER A 12 17.227 16.907 -12.355 1.00 0.00 O ATOM 190 CB SER A 12 15.138 14.640 -11.404 1.00 0.00 C ATOM 191 OG SER A 12 14.343 15.256 -12.406 1.00 0.00 O ATOM 0 H SER A 12 16.618 13.180 -10.265 1.00 0.00 H new ATOM 0 HA SER A 12 16.802 14.461 -12.782 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.814 13.607 -11.278 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.968 15.146 -10.454 1.00 0.00 H new ATOM 0 HG SER A 12 13.399 15.211 -12.148 1.00 0.00 H new ATOM 217 N TRP A 14 20.207 16.972 -11.594 1.00 0.00 N ATOM 218 CA TRP A 14 21.373 17.100 -12.449 1.00 0.00 C ATOM 219 C TRP A 14 21.014 17.496 -13.889 1.00 0.00 C ATOM 220 O TRP A 14 21.917 17.711 -14.703 1.00 0.00 O ATOM 221 CB TRP A 14 22.108 15.756 -12.416 1.00 0.00 C ATOM 222 CG TRP A 14 22.708 15.376 -11.092 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.039 14.980 -9.984 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.116 15.374 -10.712 1.00 0.00 C ATOM 225 NE1 TRP A 14 22.930 14.716 -8.963 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.232 14.944 -9.357 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.307 15.706 -11.387 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.473 14.837 -8.710 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.559 15.604 -10.750 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.644 15.168 -9.415 1.00 0.00 C ATOM 0 HA TRP A 14 22.007 17.905 -12.077 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.411 14.974 -12.717 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.903 15.779 -13.162 1.00 0.00 H new ATOM 0 HD1 TRP A 14 20.966 14.885 -9.910 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.659 14.393 -8.034 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.259 16.045 -12.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.528 14.505 -7.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.459 15.862 -11.289 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.607 15.088 -8.932 1.00 0.00 H new ATOM 241 N THR A 15 19.725 17.584 -14.215 1.00 0.00 N ATOM 242 CA THR A 15 19.210 17.887 -15.550 1.00 0.00 C ATOM 243 C THR A 15 18.143 18.995 -15.466 1.00 0.00 C ATOM 244 O THR A 15 17.459 19.262 -16.481 1.00 0.00 O ATOM 245 CB THR A 15 18.723 16.580 -16.227 1.00 0.00 C ATOM 246 OG1 THR A 15 17.997 15.740 -15.337 1.00 0.00 O ATOM 247 CG2 THR A 15 19.913 15.770 -16.765 1.00 0.00 C ATOM 248 OXT THR A 15 18.038 19.671 -14.413 1.00 0.00 O ATOM 0 H THR A 15 18.982 17.441 -13.530 1.00 0.00 H new ATOM 0 HA THR A 15 19.998 18.285 -16.189 1.00 0.00 H new ATOM 0 HB THR A 15 18.065 16.892 -17.038 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.711 14.931 -15.811 1.00 0.00 H new ATOM 0 HG21 THR A 15 19.549 14.857 -17.236 1.00 0.00 H new ATOM 0 HG22 THR A 15 20.456 16.365 -17.499 1.00 0.00 H new ATOM 0 HG23 THR A 15 20.580 15.512 -15.942 1.00 0.00 H new