USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 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= -0.313 X(o=-0.31,f=-0.31) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.124 X(o=-0.12,f=0.022) 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 2.800 4.276 -6.775 1.00 0.00 N ATOM 55 CA TYR A 4 2.379 5.524 -7.409 1.00 0.00 C ATOM 56 C TYR A 4 2.318 5.379 -8.936 1.00 0.00 C ATOM 57 O TYR A 4 2.717 4.357 -9.505 1.00 0.00 O ATOM 58 CB TYR A 4 3.286 6.692 -6.993 1.00 0.00 C ATOM 59 CG TYR A 4 2.566 8.012 -6.772 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.546 8.113 -5.806 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.918 9.145 -7.532 1.00 0.00 C ATOM 62 CE1 TYR A 4 0.868 9.330 -5.612 1.00 0.00 C ATOM 63 CE2 TYR A 4 2.247 10.366 -7.346 1.00 0.00 C ATOM 64 CZ TYR A 4 1.214 10.464 -6.384 1.00 0.00 C ATOM 65 OH TYR A 4 0.555 11.642 -6.189 1.00 0.00 O ATOM 0 HA TYR A 4 1.371 5.750 -7.060 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.806 6.420 -6.075 1.00 0.00 H new ATOM 0 HB3 TYR A 4 4.047 6.834 -7.760 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.283 7.251 -5.211 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.710 9.075 -8.263 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.083 9.399 -4.873 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.520 11.228 -7.937 1.00 0.00 H new ATOM 0 HH TYR A 4 0.913 12.322 -6.797 1.00 0.00 H new ATOM 75 N HIS A 5 1.855 6.447 -9.583 1.00 0.00 N ATOM 76 CA HIS A 5 1.725 6.551 -11.029 1.00 0.00 C ATOM 77 C HIS A 5 2.901 7.388 -11.551 1.00 0.00 C ATOM 78 O HIS A 5 3.775 6.889 -12.262 1.00 0.00 O ATOM 79 CB HIS A 5 0.358 7.169 -11.397 1.00 0.00 C ATOM 80 CG HIS A 5 -0.401 6.359 -12.419 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.335 6.496 -13.796 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.292 5.357 -12.143 1.00 0.00 C ATOM 83 CE1 HIS A 5 -1.170 5.591 -14.342 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.762 4.887 -13.357 1.00 0.00 N ATOM 0 H HIS A 5 1.551 7.290 -9.096 1.00 0.00 H new ATOM 0 HA HIS A 5 1.758 5.567 -11.496 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.246 7.263 -10.495 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.513 8.176 -11.783 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.575 5.001 -11.163 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.338 5.452 -15.400 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.440 4.136 -13.484 1.00 0.00 H new ATOM 93 N ALA A 6 2.955 8.665 -11.151 1.00 0.00 N ATOM 94 CA ALA A 6 3.968 9.632 -11.570 1.00 0.00 C ATOM 95 C ALA A 6 5.155 9.592 -10.607 1.00 0.00 C ATOM 96 O ALA A 6 5.502 10.588 -9.967 1.00 0.00 O ATOM 97 CB ALA A 6 3.335 11.026 -11.672 1.00 0.00 C ATOM 0 H ALA A 6 2.272 9.062 -10.507 1.00 0.00 H new ATOM 0 HA ALA A 6 4.351 9.375 -12.558 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.091 11.747 -11.984 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.528 11.006 -12.404 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.936 11.317 -10.700 1.00 0.00 H new ATOM 103 N HIS A 7 5.729 8.401 -10.464 1.00 0.00 N ATOM 104 CA HIS A 7 6.899 8.133 -9.659 1.00 0.00 C ATOM 105 C HIS A 7 8.090 9.038 -10.036 1.00 0.00 C ATOM 106 O HIS A 7 8.206 9.458 -11.197 1.00 0.00 O ATOM 107 CB HIS A 7 7.288 6.651 -9.765 1.00 0.00 C ATOM 108 CG HIS A 7 7.097 6.021 -11.127 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.576 6.508 -12.334 1.00 0.00 N ATOM 110 CD2 HIS A 7 6.304 4.940 -11.401 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.062 5.749 -13.319 1.00 0.00 C ATOM 112 NE2 HIS A 7 6.300 4.778 -12.776 1.00 0.00 N ATOM 0 H HIS A 7 5.371 7.567 -10.929 1.00 0.00 H new ATOM 0 HA HIS A 7 6.643 8.362 -8.625 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.335 6.547 -9.480 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.703 6.087 -9.038 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.780 4.329 -10.681 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.232 5.894 -14.376 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.805 4.049 -13.290 1.00 0.00 H new ATOM 121 N PRO A 8 9.001 9.289 -9.076 1.00 0.00 N ATOM 122 CA PRO A 8 10.119 10.206 -9.218 1.00 0.00 C ATOM 123 C PRO A 8 11.201 9.667 -10.155 1.00 0.00 C ATOM 124 O PRO A 8 11.353 8.461 -10.356 1.00 0.00 O ATOM 125 CB PRO A 8 10.650 10.406 -7.796 1.00 0.00 C ATOM 126 CG PRO A 8 10.298 9.110 -7.076 1.00 0.00 C ATOM 127 CD PRO A 8 8.986 8.714 -7.738 1.00 0.00 C ATOM 0 HA PRO A 8 9.805 11.145 -9.674 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.726 10.582 -7.794 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.185 11.267 -7.315 1.00 0.00 H new ATOM 0 HG2 PRO A 8 11.067 8.349 -7.210 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.182 9.260 -6.003 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.888 7.629 -7.784 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.136 9.087 -7.166 1.00 0.00 H new ATOM 135 N LYS A 9 11.976 10.605 -10.699 1.00 0.00 N ATOM 136 CA LYS A 9 13.168 10.366 -11.496 1.00 0.00 C ATOM 137 C LYS A 9 14.399 10.207 -10.579 1.00 0.00 C ATOM 138 O LYS A 9 14.351 10.632 -9.419 1.00 0.00 O ATOM 139 CB LYS A 9 13.315 11.570 -12.438 1.00 0.00 C ATOM 140 CG LYS A 9 12.422 11.449 -13.681 1.00 0.00 C ATOM 141 CD LYS A 9 12.590 12.674 -14.593 1.00 0.00 C ATOM 142 CE LYS A 9 11.779 12.557 -15.893 1.00 0.00 C ATOM 143 NZ LYS A 9 10.311 12.614 -15.674 1.00 0.00 N ATOM 0 H LYS A 9 11.775 11.599 -10.587 1.00 0.00 H new ATOM 0 HA LYS A 9 13.088 9.445 -12.073 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.062 12.483 -11.899 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.356 11.661 -12.748 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.677 10.543 -14.231 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.379 11.356 -13.378 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.279 13.569 -14.054 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.645 12.799 -14.837 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.070 13.361 -16.569 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.030 11.618 -16.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.820 12.530 -16.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.022 11.832 -15.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.061 13.520 -15.229 1.00 0.00 H new ATOM 172 N ASN A 11 18.523 10.877 -10.938 1.00 0.00 N ATOM 173 CA ASN A 11 19.442 12.020 -10.878 1.00 0.00 C ATOM 174 C ASN A 11 18.816 13.291 -11.473 1.00 0.00 C ATOM 175 O ASN A 11 19.431 14.030 -12.242 1.00 0.00 O ATOM 176 CB ASN A 11 20.789 11.655 -11.522 1.00 0.00 C ATOM 177 CG ASN A 11 20.756 11.559 -13.052 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.937 10.840 -13.622 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.646 12.265 -13.743 1.00 0.00 N ATOM 0 HA ASN A 11 19.636 12.254 -9.831 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.530 12.401 -11.233 1.00 0.00 H new ATOM 0 HB3 ASN A 11 21.124 10.700 -11.118 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.656 12.215 -14.762 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.318 12.856 -13.254 1.00 0.00 H new ATOM 186 N SER A 12 17.563 13.553 -11.114 1.00 0.00 N ATOM 187 CA SER A 12 16.746 14.607 -11.697 1.00 0.00 C ATOM 188 C SER A 12 17.364 15.995 -11.465 1.00 0.00 C ATOM 189 O SER A 12 17.214 16.891 -12.297 1.00 0.00 O ATOM 190 CB SER A 12 15.332 14.476 -11.110 1.00 0.00 C ATOM 191 OG SER A 12 14.343 15.126 -11.893 1.00 0.00 O ATOM 0 H SER A 12 17.077 13.023 -10.391 1.00 0.00 H new ATOM 0 HA SER A 12 16.696 14.498 -12.780 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.079 13.420 -11.019 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.323 14.894 -10.103 1.00 0.00 H new ATOM 0 HG SER A 12 13.465 15.009 -11.474 1.00 0.00 H new ATOM 217 N TRP A 14 20.158 17.154 -11.922 1.00 0.00 N ATOM 218 CA TRP A 14 21.153 17.462 -12.932 1.00 0.00 C ATOM 219 C TRP A 14 20.558 18.196 -14.147 1.00 0.00 C ATOM 220 O TRP A 14 21.296 18.484 -15.093 1.00 0.00 O ATOM 221 CB TRP A 14 21.837 16.147 -13.322 1.00 0.00 C ATOM 222 CG TRP A 14 22.708 15.536 -12.259 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.310 15.042 -11.064 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.158 15.382 -12.271 1.00 0.00 C ATOM 225 NE1 TRP A 14 23.400 14.578 -10.356 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.573 14.765 -11.054 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.162 15.718 -13.199 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.922 14.487 -10.779 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.519 15.446 -12.937 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.899 14.829 -11.730 1.00 0.00 C ATOM 0 HA TRP A 14 21.887 18.157 -12.524 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.069 15.425 -13.598 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.444 16.322 -14.210 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.288 15.015 -10.715 1.00 0.00 H new ATOM 0 HE1 TRP A 14 23.344 14.150 -9.432 1.00 0.00 H new ATOM 0 HE3 TRP A 14 24.887 16.193 -14.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 26.205 14.017 -9.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.271 15.712 -13.665 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.940 14.619 -11.535 1.00 0.00 H new ATOM 241 N THR A 15 19.259 18.512 -14.143 1.00 0.00 N ATOM 242 CA THR A 15 18.603 19.269 -15.207 1.00 0.00 C ATOM 243 C THR A 15 17.598 20.247 -14.577 1.00 0.00 C ATOM 244 O THR A 15 17.483 21.391 -15.076 1.00 0.00 O ATOM 245 CB THR A 15 18.042 18.288 -16.264 1.00 0.00 C ATOM 246 OG1 THR A 15 17.745 18.957 -17.479 1.00 0.00 O ATOM 247 CG2 THR A 15 16.819 17.480 -15.808 1.00 0.00 C ATOM 248 OXT THR A 15 16.987 19.923 -13.532 1.00 0.00 O ATOM 0 H THR A 15 18.627 18.244 -13.388 1.00 0.00 H new ATOM 0 HA THR A 15 19.297 19.900 -15.763 1.00 0.00 H new ATOM 0 HB THR A 15 18.844 17.566 -16.418 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.394 18.313 -18.129 1.00 0.00 H new ATOM 0 HG21 THR A 15 16.497 16.821 -16.614 1.00 0.00 H new ATOM 0 HG22 THR A 15 17.082 16.883 -14.935 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.008 18.161 -15.551 1.00 0.00 H new