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= -0.355 X(o=-0.35,f=-0.35) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.108 X(o=-0.11,f=0.12) 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 2.346 4.107 -7.494 1.00 0.00 N ATOM 55 CA TYR A 4 2.024 5.347 -8.195 1.00 0.00 C ATOM 56 C TYR A 4 2.092 5.171 -9.718 1.00 0.00 C ATOM 57 O TYR A 4 2.537 4.140 -10.231 1.00 0.00 O ATOM 58 CB TYR A 4 2.934 6.492 -7.726 1.00 0.00 C ATOM 59 CG TYR A 4 2.218 7.809 -7.487 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.291 7.925 -6.434 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.478 8.921 -8.311 1.00 0.00 C ATOM 62 CE1 TYR A 4 0.607 9.135 -6.219 1.00 0.00 C ATOM 63 CE2 TYR A 4 1.801 10.136 -8.104 1.00 0.00 C ATOM 64 CZ TYR A 4 0.857 10.247 -7.056 1.00 0.00 C ATOM 65 OH TYR A 4 0.191 11.419 -6.841 1.00 0.00 O ATOM 0 HA TYR A 4 0.996 5.609 -7.947 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.430 6.190 -6.803 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.714 6.647 -8.471 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.104 7.080 -5.788 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.203 8.840 -9.108 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.109 9.215 -5.415 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.001 10.983 -8.744 1.00 0.00 H new ATOM 0 HH TYR A 4 0.478 12.084 -7.501 1.00 0.00 H new ATOM 75 N HIS A 5 1.690 6.226 -10.425 1.00 0.00 N ATOM 76 CA HIS A 5 1.691 6.300 -11.881 1.00 0.00 C ATOM 77 C HIS A 5 2.881 7.169 -12.311 1.00 0.00 C ATOM 78 O HIS A 5 3.845 6.684 -12.907 1.00 0.00 O ATOM 79 CB HIS A 5 0.343 6.859 -12.388 1.00 0.00 C ATOM 80 CG HIS A 5 -0.267 6.020 -13.485 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.198 6.266 -14.846 1.00 0.00 N ATOM 82 CD2 HIS A 5 -0.994 4.874 -13.305 1.00 0.00 C ATOM 83 CE1 HIS A 5 -0.870 5.285 -15.479 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.362 4.427 -14.562 1.00 0.00 N ATOM 0 H HIS A 5 1.344 7.078 -9.984 1.00 0.00 H new ATOM 0 HA HIS A 5 1.802 5.309 -12.322 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.356 6.920 -11.554 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.492 7.875 -12.755 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.235 4.407 -12.361 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.995 5.199 -16.548 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.912 3.591 -14.761 1.00 0.00 H new ATOM 93 N ALA A 6 2.843 8.458 -11.955 1.00 0.00 N ATOM 94 CA ALA A 6 3.858 9.454 -12.299 1.00 0.00 C ATOM 95 C ALA A 6 4.949 9.481 -11.226 1.00 0.00 C ATOM 96 O ALA A 6 5.200 10.504 -10.586 1.00 0.00 O ATOM 97 CB ALA A 6 3.189 10.821 -12.495 1.00 0.00 C ATOM 0 H ALA A 6 2.079 8.847 -11.402 1.00 0.00 H new ATOM 0 HA ALA A 6 4.343 9.189 -13.239 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.945 11.563 -12.751 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.457 10.756 -13.300 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.689 11.117 -11.573 1.00 0.00 H new ATOM 103 N HIS A 7 5.548 8.315 -11.002 1.00 0.00 N ATOM 104 CA HIS A 7 6.637 8.103 -10.075 1.00 0.00 C ATOM 105 C HIS A 7 7.832 9.045 -10.345 1.00 0.00 C ATOM 106 O HIS A 7 8.049 9.458 -11.495 1.00 0.00 O ATOM 107 CB HIS A 7 7.079 6.631 -10.105 1.00 0.00 C ATOM 108 CG HIS A 7 7.046 5.964 -11.462 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.631 6.438 -12.627 1.00 0.00 N ATOM 110 CD2 HIS A 7 6.316 4.852 -11.786 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.237 5.643 -13.639 1.00 0.00 C ATOM 112 NE2 HIS A 7 6.454 4.662 -13.150 1.00 0.00 N ATOM 0 H HIS A 7 5.270 7.461 -11.486 1.00 0.00 H new ATOM 0 HA HIS A 7 6.270 8.344 -9.077 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.094 6.568 -9.714 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.440 6.065 -9.427 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.742 4.240 -11.107 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.506 5.771 -14.677 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.034 3.907 -13.693 1.00 0.00 H new ATOM 121 N PRO A 8 8.632 9.335 -9.300 1.00 0.00 N ATOM 122 CA PRO A 8 9.737 10.279 -9.339 1.00 0.00 C ATOM 123 C PRO A 8 10.916 9.758 -10.165 1.00 0.00 C ATOM 124 O PRO A 8 11.063 8.557 -10.403 1.00 0.00 O ATOM 125 CB PRO A 8 10.120 10.505 -7.873 1.00 0.00 C ATOM 126 CG PRO A 8 9.735 9.204 -7.181 1.00 0.00 C ATOM 127 CD PRO A 8 8.501 8.774 -7.961 1.00 0.00 C ATOM 0 HA PRO A 8 9.450 11.209 -9.830 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.185 10.712 -7.767 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.586 11.355 -7.448 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.531 8.462 -7.238 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.516 9.355 -6.124 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.429 7.687 -8.003 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.593 9.135 -7.478 1.00 0.00 H new ATOM 135 N LYS A 9 11.760 10.695 -10.599 1.00 0.00 N ATOM 136 CA LYS A 9 12.942 10.463 -11.414 1.00 0.00 C ATOM 137 C LYS A 9 14.195 10.377 -10.516 1.00 0.00 C ATOM 138 O LYS A 9 14.145 10.815 -9.362 1.00 0.00 O ATOM 139 CB LYS A 9 13.036 11.623 -12.423 1.00 0.00 C ATOM 140 CG LYS A 9 12.215 11.422 -13.711 1.00 0.00 C ATOM 141 CD LYS A 9 10.697 11.360 -13.480 1.00 0.00 C ATOM 142 CE LYS A 9 9.943 11.308 -14.814 1.00 0.00 C ATOM 143 NZ LYS A 9 8.473 11.276 -14.614 1.00 0.00 N ATOM 0 H LYS A 9 11.627 11.682 -10.378 1.00 0.00 H new ATOM 0 HA LYS A 9 12.876 9.517 -11.952 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.703 12.539 -11.935 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.082 11.768 -12.694 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.434 12.237 -14.401 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.537 10.500 -14.195 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.451 10.481 -12.884 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.376 12.232 -12.910 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.209 12.177 -15.416 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.253 10.425 -15.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.998 11.241 -15.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.216 10.434 -14.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.174 12.131 -14.103 1.00 0.00 H new ATOM 172 N ASN A 11 18.413 11.096 -10.889 1.00 0.00 N ATOM 173 CA ASN A 11 19.354 12.221 -10.813 1.00 0.00 C ATOM 174 C ASN A 11 18.834 13.486 -11.517 1.00 0.00 C ATOM 175 O ASN A 11 19.570 14.202 -12.195 1.00 0.00 O ATOM 176 CB ASN A 11 20.735 11.788 -11.328 1.00 0.00 C ATOM 177 CG ASN A 11 20.818 11.615 -12.850 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.975 10.958 -13.460 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.837 12.181 -13.489 1.00 0.00 N ATOM 0 HA ASN A 11 19.453 12.501 -9.764 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.473 12.528 -11.018 1.00 0.00 H new ATOM 0 HB3 ASN A 11 21.008 10.846 -10.852 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.928 12.074 -14.499 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.528 12.723 -12.969 1.00 0.00 H new ATOM 186 N SER A 12 17.549 13.778 -11.346 1.00 0.00 N ATOM 187 CA SER A 12 16.855 14.879 -12.004 1.00 0.00 C ATOM 188 C SER A 12 17.470 16.241 -11.637 1.00 0.00 C ATOM 189 O SER A 12 17.455 17.175 -12.442 1.00 0.00 O ATOM 190 CB SER A 12 15.363 14.781 -11.634 1.00 0.00 C ATOM 191 OG SER A 12 14.521 15.579 -12.453 1.00 0.00 O ATOM 0 H SER A 12 16.944 13.239 -10.727 1.00 0.00 H new ATOM 0 HA SER A 12 16.963 14.802 -13.086 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.047 13.740 -11.707 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.235 15.081 -10.594 1.00 0.00 H new ATOM 0 HG SER A 12 13.590 15.471 -12.168 1.00 0.00 H new ATOM 217 N TRP A 14 20.381 17.252 -11.635 1.00 0.00 N ATOM 218 CA TRP A 14 21.549 17.508 -12.459 1.00 0.00 C ATOM 219 C TRP A 14 21.183 18.068 -13.841 1.00 0.00 C ATOM 220 O TRP A 14 22.079 18.429 -14.609 1.00 0.00 O ATOM 221 CB TRP A 14 22.312 16.185 -12.585 1.00 0.00 C ATOM 222 CG TRP A 14 22.899 15.648 -11.310 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.222 15.115 -10.267 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.303 15.605 -10.918 1.00 0.00 C ATOM 225 NE1 TRP A 14 23.103 14.732 -9.276 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.408 15.011 -9.626 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.499 16.021 -11.536 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.644 14.828 -8.985 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.746 15.843 -10.905 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.820 15.245 -9.633 1.00 0.00 C ATOM 0 HA TRP A 14 22.167 18.273 -11.989 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.637 15.435 -12.997 1.00 0.00 H new ATOM 0 HB3 TRP A 14 23.118 16.319 -13.307 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.149 15.005 -10.217 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.824 14.298 -8.396 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.459 16.485 -12.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.691 14.373 -8.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.650 16.167 -11.400 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.779 15.107 -9.155 1.00 0.00 H new ATOM 241 N THR A 15 19.892 18.137 -14.165 1.00 0.00 N ATOM 242 CA THR A 15 19.363 18.594 -15.448 1.00 0.00 C ATOM 243 C THR A 15 18.212 19.587 -15.195 1.00 0.00 C ATOM 244 O THR A 15 18.253 20.303 -14.165 1.00 0.00 O ATOM 245 CB THR A 15 18.998 17.367 -16.325 1.00 0.00 C ATOM 246 OG1 THR A 15 18.337 16.344 -15.587 1.00 0.00 O ATOM 247 CG2 THR A 15 20.257 16.749 -16.953 1.00 0.00 C ATOM 248 OXT THR A 15 17.303 19.726 -16.046 1.00 0.00 O ATOM 0 H THR A 15 19.156 17.864 -13.513 1.00 0.00 H new ATOM 0 HA THR A 15 20.108 19.146 -16.021 1.00 0.00 H new ATOM 0 HB THR A 15 18.324 17.743 -17.095 1.00 0.00 H new ATOM 0 HG1 THR A 15 18.127 15.595 -16.183 1.00 0.00 H new ATOM 0 HG21 THR A 15 19.975 15.891 -17.563 1.00 0.00 H new ATOM 0 HG22 THR A 15 20.754 17.491 -17.578 1.00 0.00 H new ATOM 0 HG23 THR A 15 20.936 16.426 -16.164 1.00 0.00 H new