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= -0.123 X(o=-0.12,f=-0.58) USER MOD Single : A 9 LYS NZ :NH3+ -151:sc= 0.505 (180deg=0.173) USER MOD Single : A 11 ASN : amide:sc= -0.106 X(o=-0.11,f=0.03) 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 2.227 4.000 -7.819 1.00 0.00 N ATOM 55 CA TYR A 4 2.006 5.253 -8.538 1.00 0.00 C ATOM 56 C TYR A 4 1.944 5.028 -10.056 1.00 0.00 C ATOM 57 O TYR A 4 2.141 3.913 -10.549 1.00 0.00 O ATOM 58 CB TYR A 4 3.079 6.285 -8.154 1.00 0.00 C ATOM 59 CG TYR A 4 2.541 7.684 -7.912 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.714 7.939 -6.802 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.864 8.732 -8.794 1.00 0.00 C ATOM 62 CE1 TYR A 4 1.191 9.226 -6.584 1.00 0.00 C ATOM 63 CE2 TYR A 4 2.350 10.024 -8.585 1.00 0.00 C ATOM 64 CZ TYR A 4 1.505 10.277 -7.479 1.00 0.00 C ATOM 65 OH TYR A 4 1.007 11.531 -7.281 1.00 0.00 O ATOM 0 HA TYR A 4 1.036 5.652 -8.242 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.589 5.944 -7.253 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.826 6.328 -8.947 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.480 7.141 -6.113 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.511 8.543 -9.637 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.550 9.412 -5.735 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.600 10.822 -9.268 1.00 0.00 H new ATOM 0 HH TYR A 4 1.327 12.126 -7.991 1.00 0.00 H new ATOM 75 N HIS A 5 1.700 6.116 -10.786 1.00 0.00 N ATOM 76 CA HIS A 5 1.663 6.150 -12.243 1.00 0.00 C ATOM 77 C HIS A 5 2.859 6.983 -12.724 1.00 0.00 C ATOM 78 O HIS A 5 3.828 6.453 -13.272 1.00 0.00 O ATOM 79 CB HIS A 5 0.309 6.720 -12.726 1.00 0.00 C ATOM 80 CG HIS A 5 -0.326 5.891 -13.816 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.328 6.174 -15.172 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.014 4.721 -13.634 1.00 0.00 C ATOM 83 CE1 HIS A 5 -1.003 5.192 -15.799 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.429 4.297 -14.885 1.00 0.00 N ATOM 0 H HIS A 5 1.517 7.026 -10.363 1.00 0.00 H new ATOM 0 HA HIS A 5 1.743 5.148 -12.665 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.375 6.782 -11.880 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.458 7.736 -13.091 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.198 4.223 -12.693 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.176 5.131 -16.863 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.965 3.452 -15.082 1.00 0.00 H new ATOM 93 N ALA A 6 2.822 8.294 -12.458 1.00 0.00 N ATOM 94 CA ALA A 6 3.811 9.280 -12.898 1.00 0.00 C ATOM 95 C ALA A 6 4.920 9.382 -11.850 1.00 0.00 C ATOM 96 O ALA A 6 5.113 10.417 -11.208 1.00 0.00 O ATOM 97 CB ALA A 6 3.115 10.623 -13.164 1.00 0.00 C ATOM 0 H ALA A 6 2.071 8.712 -11.908 1.00 0.00 H new ATOM 0 HA ALA A 6 4.276 8.971 -13.834 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.852 11.356 -13.491 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.361 10.495 -13.941 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.637 10.973 -12.249 1.00 0.00 H new ATOM 103 N HIS A 7 5.583 8.250 -11.640 1.00 0.00 N ATOM 104 CA HIS A 7 6.635 8.040 -10.669 1.00 0.00 C ATOM 105 C HIS A 7 7.771 9.082 -10.753 1.00 0.00 C ATOM 106 O HIS A 7 8.027 9.646 -11.830 1.00 0.00 O ATOM 107 CB HIS A 7 7.205 6.621 -10.832 1.00 0.00 C ATOM 108 CG HIS A 7 7.473 6.198 -12.260 1.00 0.00 C ATOM 109 ND1 HIS A 7 6.625 5.464 -13.074 1.00 0.00 N ATOM 110 CD2 HIS A 7 8.547 6.579 -13.018 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.162 5.430 -14.308 1.00 0.00 C ATOM 112 NE2 HIS A 7 8.341 6.083 -14.294 1.00 0.00 N ATOM 0 H HIS A 7 5.383 7.407 -12.179 1.00 0.00 H new ATOM 0 HA HIS A 7 6.185 8.162 -9.684 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.135 6.553 -10.268 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.508 5.912 -10.384 1.00 0.00 H new ATOM 0 HD2 HIS A 7 9.395 7.158 -12.684 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.719 4.955 -15.171 1.00 0.00 H new ATOM 0 HE2 HIS A 7 8.973 6.193 -15.087 1.00 0.00 H new ATOM 121 N PRO A 8 8.495 9.276 -9.632 1.00 0.00 N ATOM 122 CA PRO A 8 9.627 10.181 -9.523 1.00 0.00 C ATOM 123 C PRO A 8 10.838 9.664 -10.303 1.00 0.00 C ATOM 124 O PRO A 8 10.935 8.482 -10.639 1.00 0.00 O ATOM 125 CB PRO A 8 9.919 10.278 -8.023 1.00 0.00 C ATOM 126 CG PRO A 8 9.458 8.938 -7.465 1.00 0.00 C ATOM 127 CD PRO A 8 8.274 8.599 -8.358 1.00 0.00 C ATOM 0 HA PRO A 8 9.406 11.158 -9.953 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.979 10.445 -7.834 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.379 11.107 -7.565 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.241 8.182 -7.525 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.168 9.013 -6.417 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.195 7.521 -8.502 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.340 8.929 -7.903 1.00 0.00 H new ATOM 135 N LYS A 9 11.762 10.581 -10.599 1.00 0.00 N ATOM 136 CA LYS A 9 12.956 10.354 -11.396 1.00 0.00 C ATOM 137 C LYS A 9 14.192 10.295 -10.473 1.00 0.00 C ATOM 138 O LYS A 9 14.127 10.792 -9.344 1.00 0.00 O ATOM 139 CB LYS A 9 13.055 11.504 -12.414 1.00 0.00 C ATOM 140 CG LYS A 9 12.219 11.315 -13.697 1.00 0.00 C ATOM 141 CD LYS A 9 10.706 11.244 -13.440 1.00 0.00 C ATOM 142 CE LYS A 9 9.894 11.194 -14.737 1.00 0.00 C ATOM 143 NZ LYS A 9 8.439 11.143 -14.453 1.00 0.00 N ATOM 0 H LYS A 9 11.689 11.544 -10.272 1.00 0.00 H new ATOM 0 HA LYS A 9 12.908 9.404 -11.928 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.742 12.428 -11.927 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.100 11.631 -12.695 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.425 12.139 -14.380 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.538 10.400 -14.197 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.483 10.361 -12.841 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.399 12.111 -12.856 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.119 12.071 -15.345 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.185 10.320 -15.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.953 10.637 -15.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.278 10.645 -13.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.065 12.111 -14.384 1.00 0.00 H new ATOM 172 N ASN A 11 18.385 10.929 -10.762 1.00 0.00 N ATOM 173 CA ASN A 11 19.346 12.037 -10.708 1.00 0.00 C ATOM 174 C ASN A 11 18.823 13.312 -11.387 1.00 0.00 C ATOM 175 O ASN A 11 19.557 14.035 -12.060 1.00 0.00 O ATOM 176 CB ASN A 11 20.699 11.590 -11.280 1.00 0.00 C ATOM 177 CG ASN A 11 20.702 11.415 -12.805 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.888 10.677 -13.357 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.611 12.078 -13.512 1.00 0.00 N ATOM 0 HA ASN A 11 19.486 12.303 -9.660 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.458 12.323 -11.007 1.00 0.00 H new ATOM 0 HB3 ASN A 11 20.985 10.646 -10.815 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.640 11.978 -14.527 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.280 12.687 -13.040 1.00 0.00 H new ATOM 186 N SER A 12 17.541 13.606 -11.207 1.00 0.00 N ATOM 187 CA SER A 12 16.850 14.706 -11.866 1.00 0.00 C ATOM 188 C SER A 12 17.443 16.069 -11.470 1.00 0.00 C ATOM 189 O SER A 12 17.390 17.022 -12.250 1.00 0.00 O ATOM 190 CB SER A 12 15.353 14.587 -11.536 1.00 0.00 C ATOM 191 OG SER A 12 14.525 15.314 -12.431 1.00 0.00 O ATOM 0 H SER A 12 16.938 13.071 -10.582 1.00 0.00 H new ATOM 0 HA SER A 12 16.983 14.643 -12.946 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.065 13.536 -11.557 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.182 14.944 -10.521 1.00 0.00 H new ATOM 0 HG SER A 12 13.586 15.200 -12.174 1.00 0.00 H new ATOM 217 N TRP A 14 20.365 17.068 -11.455 1.00 0.00 N ATOM 218 CA TRP A 14 21.546 17.307 -12.266 1.00 0.00 C ATOM 219 C TRP A 14 21.199 17.783 -13.683 1.00 0.00 C ATOM 220 O TRP A 14 22.101 18.154 -14.441 1.00 0.00 O ATOM 221 CB TRP A 14 22.336 15.995 -12.310 1.00 0.00 C ATOM 222 CG TRP A 14 22.867 15.502 -10.993 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.149 14.939 -9.994 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.243 15.534 -10.509 1.00 0.00 C ATOM 225 NE1 TRP A 14 22.981 14.610 -8.943 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.290 14.954 -9.207 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.458 16.005 -11.048 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.487 14.837 -8.482 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.665 15.894 -10.332 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.682 15.309 -9.052 1.00 0.00 C ATOM 0 HA TRP A 14 22.136 18.108 -11.822 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.695 15.222 -12.733 1.00 0.00 H new ATOM 0 HB3 TRP A 14 23.176 16.122 -12.993 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.082 14.772 -10.016 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.667 14.168 -8.079 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.463 16.459 -12.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.489 14.390 -7.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.583 16.260 -10.767 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.611 15.223 -8.509 1.00 0.00 H new ATOM 241 N THR A 15 19.918 17.761 -14.049 1.00 0.00 N ATOM 242 CA THR A 15 19.430 18.220 -15.343 1.00 0.00 C ATOM 243 C THR A 15 19.507 19.754 -15.369 1.00 0.00 C ATOM 244 O THR A 15 19.042 20.406 -14.404 1.00 0.00 O ATOM 245 CB THR A 15 18.011 17.671 -15.587 1.00 0.00 C ATOM 246 OG1 THR A 15 17.995 16.262 -15.381 1.00 0.00 O ATOM 247 CG2 THR A 15 17.529 17.952 -17.016 1.00 0.00 C ATOM 248 OXT THR A 15 20.069 20.311 -16.340 1.00 0.00 O ATOM 0 H THR A 15 19.177 17.416 -13.439 1.00 0.00 H new ATOM 0 HA THR A 15 20.045 17.844 -16.161 1.00 0.00 H new ATOM 0 HB THR A 15 17.346 18.174 -14.885 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.090 15.919 -15.536 1.00 0.00 H new ATOM 0 HG21 THR A 15 16.525 17.549 -17.147 1.00 0.00 H new ATOM 0 HG22 THR A 15 17.514 19.028 -17.190 1.00 0.00 H new ATOM 0 HG23 THR A 15 18.206 17.479 -17.728 1.00 0.00 H new