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= -0.321 X(o=-0.32,f=-0.32) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.132 X(o=-0.13,f=0.059) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 34:sc= 0.43 USER MOD ----------------------------------------------------------------- ATOM 54 N TYR A 4 1.744 4.597 -7.999 1.00 0.00 N ATOM 55 CA TYR A 4 1.466 5.824 -8.745 1.00 0.00 C ATOM 56 C TYR A 4 1.602 5.589 -10.254 1.00 0.00 C ATOM 57 O TYR A 4 1.983 4.502 -10.699 1.00 0.00 O ATOM 58 CB TYR A 4 2.382 6.961 -8.267 1.00 0.00 C ATOM 59 CG TYR A 4 1.707 8.318 -8.165 1.00 0.00 C ATOM 60 CD1 TYR A 4 0.610 8.502 -7.301 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.176 9.402 -8.933 1.00 0.00 C ATOM 62 CE1 TYR A 4 -0.027 9.753 -7.217 1.00 0.00 C ATOM 63 CE2 TYR A 4 1.547 10.657 -8.857 1.00 0.00 C ATOM 64 CZ TYR A 4 0.437 10.838 -7.997 1.00 0.00 C ATOM 65 OH TYR A 4 -0.183 12.050 -7.910 1.00 0.00 O ATOM 0 HA TYR A 4 0.435 6.121 -8.553 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.787 6.697 -7.290 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.227 7.041 -8.951 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.256 7.678 -6.700 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.026 9.268 -9.586 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.871 9.885 -6.556 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.910 11.481 -9.453 1.00 0.00 H new ATOM 0 HH TYR A 4 0.259 12.687 -8.509 1.00 0.00 H new ATOM 75 N HIS A 5 1.316 6.640 -11.022 1.00 0.00 N ATOM 76 CA HIS A 5 1.413 6.659 -12.476 1.00 0.00 C ATOM 77 C HIS A 5 2.654 7.478 -12.854 1.00 0.00 C ATOM 78 O HIS A 5 3.638 6.945 -13.370 1.00 0.00 O ATOM 79 CB HIS A 5 0.119 7.241 -13.089 1.00 0.00 C ATOM 80 CG HIS A 5 -0.442 6.390 -14.202 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.300 6.612 -15.562 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.195 5.258 -14.042 1.00 0.00 C ATOM 83 CE1 HIS A 5 -0.953 5.631 -16.213 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.505 4.795 -15.309 1.00 0.00 N ATOM 0 H HIS A 5 1.000 7.529 -10.634 1.00 0.00 H new ATOM 0 HA HIS A 5 1.520 5.650 -12.875 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.632 7.346 -12.306 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.323 8.241 -13.471 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.491 4.811 -13.105 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.024 5.530 -17.286 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.056 3.964 -15.523 1.00 0.00 H new ATOM 93 N ALA A 6 2.632 8.780 -12.542 1.00 0.00 N ATOM 94 CA ALA A 6 3.694 9.734 -12.865 1.00 0.00 C ATOM 95 C ALA A 6 4.712 9.790 -11.725 1.00 0.00 C ATOM 96 O ALA A 6 4.954 10.841 -11.126 1.00 0.00 O ATOM 97 CB ALA A 6 3.075 11.103 -13.178 1.00 0.00 C ATOM 0 H ALA A 6 1.852 9.208 -12.044 1.00 0.00 H new ATOM 0 HA ALA A 6 4.235 9.411 -13.755 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.866 11.813 -13.419 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.399 11.011 -14.028 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.520 11.458 -12.310 1.00 0.00 H new ATOM 103 N HIS A 7 5.254 8.622 -11.392 1.00 0.00 N ATOM 104 CA HIS A 7 6.275 8.435 -10.387 1.00 0.00 C ATOM 105 C HIS A 7 7.522 9.305 -10.653 1.00 0.00 C ATOM 106 O HIS A 7 7.824 9.615 -11.814 1.00 0.00 O ATOM 107 CB HIS A 7 6.665 6.952 -10.293 1.00 0.00 C ATOM 108 CG HIS A 7 6.700 6.205 -11.608 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.374 6.590 -12.757 1.00 0.00 N ATOM 110 CD2 HIS A 7 5.952 5.100 -11.916 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.020 5.749 -13.746 1.00 0.00 C ATOM 112 NE2 HIS A 7 6.172 4.823 -13.254 1.00 0.00 N ATOM 0 H HIS A 7 4.976 7.748 -11.839 1.00 0.00 H new ATOM 0 HA HIS A 7 5.855 8.757 -9.434 1.00 0.00 H new ATOM 0 HB2 HIS A 7 7.648 6.881 -9.828 1.00 0.00 H new ATOM 0 HB3 HIS A 7 5.962 6.450 -9.628 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.312 4.549 -11.243 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.360 5.806 -14.769 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.762 4.050 -13.779 1.00 0.00 H new ATOM 121 N PRO A 8 8.278 9.638 -9.590 1.00 0.00 N ATOM 122 CA PRO A 8 9.442 10.505 -9.647 1.00 0.00 C ATOM 123 C PRO A 8 10.632 9.828 -10.327 1.00 0.00 C ATOM 124 O PRO A 8 10.749 8.601 -10.373 1.00 0.00 O ATOM 125 CB PRO A 8 9.747 10.853 -8.188 1.00 0.00 C ATOM 126 CG PRO A 8 9.240 9.652 -7.400 1.00 0.00 C ATOM 127 CD PRO A 8 8.039 9.202 -8.220 1.00 0.00 C ATOM 0 HA PRO A 8 9.249 11.395 -10.247 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.814 11.010 -8.031 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.242 11.770 -7.884 1.00 0.00 H new ATOM 0 HG2 PRO A 8 9.995 8.869 -7.323 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.958 9.924 -6.383 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.923 8.119 -8.174 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.119 9.638 -7.830 1.00 0.00 H new ATOM 135 N LYS A 9 11.535 10.669 -10.828 1.00 0.00 N ATOM 136 CA LYS A 9 12.821 10.300 -11.395 1.00 0.00 C ATOM 137 C LYS A 9 13.905 10.319 -10.297 1.00 0.00 C ATOM 138 O LYS A 9 13.709 10.965 -9.263 1.00 0.00 O ATOM 139 CB LYS A 9 13.121 11.315 -12.505 1.00 0.00 C ATOM 140 CG LYS A 9 12.401 10.972 -13.817 1.00 0.00 C ATOM 141 CD LYS A 9 12.714 12.011 -14.901 1.00 0.00 C ATOM 142 CE LYS A 9 11.981 11.647 -16.200 1.00 0.00 C ATOM 143 NZ LYS A 9 12.247 12.621 -17.287 1.00 0.00 N ATOM 0 H LYS A 9 11.377 11.676 -10.848 1.00 0.00 H new ATOM 0 HA LYS A 9 12.807 9.291 -11.806 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.819 12.309 -12.176 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.196 11.350 -12.681 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.707 9.983 -14.157 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.325 10.931 -13.646 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.408 13.002 -14.566 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.789 12.052 -15.079 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.289 10.653 -16.522 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.909 11.602 -16.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.732 12.334 -18.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.929 13.566 -16.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.267 12.646 -17.489 1.00 0.00 H new ATOM 172 N ASN A 11 18.006 10.894 -10.165 1.00 0.00 N ATOM 173 CA ASN A 11 18.948 12.020 -10.177 1.00 0.00 C ATOM 174 C ASN A 11 18.418 13.214 -10.986 1.00 0.00 C ATOM 175 O ASN A 11 19.145 13.872 -11.731 1.00 0.00 O ATOM 176 CB ASN A 11 20.330 11.551 -10.655 1.00 0.00 C ATOM 177 CG ASN A 11 20.416 11.264 -12.160 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.576 10.561 -12.720 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.433 11.786 -12.838 1.00 0.00 N ATOM 0 HA ASN A 11 19.055 12.384 -9.155 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.067 12.313 -10.400 1.00 0.00 H new ATOM 0 HB3 ASN A 11 20.603 10.648 -10.109 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.526 11.606 -13.838 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.121 12.367 -12.359 1.00 0.00 H new ATOM 186 N SER A 12 17.130 13.507 -10.840 1.00 0.00 N ATOM 187 CA SER A 12 16.416 14.498 -11.632 1.00 0.00 C ATOM 188 C SER A 12 16.989 15.910 -11.427 1.00 0.00 C ATOM 189 O SER A 12 16.919 16.746 -12.329 1.00 0.00 O ATOM 190 CB SER A 12 14.928 14.402 -11.261 1.00 0.00 C ATOM 191 OG SER A 12 14.072 14.961 -12.245 1.00 0.00 O ATOM 0 H SER A 12 16.539 13.048 -10.147 1.00 0.00 H new ATOM 0 HA SER A 12 16.538 14.295 -12.696 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.664 13.355 -11.111 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.763 14.912 -10.312 1.00 0.00 H new ATOM 0 HG SER A 12 13.140 14.871 -11.957 1.00 0.00 H new ATOM 217 N TRP A 14 19.883 16.996 -11.538 1.00 0.00 N ATOM 218 CA TRP A 14 21.034 17.194 -12.402 1.00 0.00 C ATOM 219 C TRP A 14 20.637 17.689 -13.802 1.00 0.00 C ATOM 220 O TRP A 14 21.517 17.932 -14.633 1.00 0.00 O ATOM 221 CB TRP A 14 21.789 15.861 -12.468 1.00 0.00 C ATOM 222 CG TRP A 14 22.429 15.411 -11.184 1.00 0.00 C ATOM 223 CD1 TRP A 14 21.795 15.001 -10.061 1.00 0.00 C ATOM 224 CD2 TRP A 14 23.851 15.342 -10.868 1.00 0.00 C ATOM 225 NE1 TRP A 14 22.718 14.669 -9.090 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.009 14.862 -9.534 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.023 15.651 -11.585 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.273 14.686 -8.948 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.297 15.480 -11.009 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.423 14.997 -9.693 1.00 0.00 C ATOM 0 HA TRP A 14 21.673 17.976 -11.991 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.095 15.087 -12.798 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.564 15.940 -13.231 1.00 0.00 H new ATOM 0 HD1 TRP A 14 20.723 14.942 -9.942 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.476 14.324 -8.161 1.00 0.00 H new ATOM 0 HE3 TRP A 14 24.944 16.026 -12.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.360 14.316 -7.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.182 15.721 -11.580 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.402 14.866 -9.257 1.00 0.00 H new ATOM 241 N THR A 15 19.339 17.835 -14.074 1.00 0.00 N ATOM 242 CA THR A 15 18.791 18.282 -15.353 1.00 0.00 C ATOM 243 C THR A 15 17.941 19.541 -15.140 1.00 0.00 C ATOM 244 O THR A 15 17.272 19.666 -14.088 1.00 0.00 O ATOM 245 CB THR A 15 18.016 17.138 -16.049 1.00 0.00 C ATOM 246 OG1 THR A 15 17.485 16.170 -15.151 1.00 0.00 O ATOM 247 CG2 THR A 15 18.941 16.384 -17.016 1.00 0.00 C ATOM 248 OXT THR A 15 17.978 20.436 -16.016 1.00 0.00 O ATOM 0 H THR A 15 18.615 17.638 -13.383 1.00 0.00 H new ATOM 0 HA THR A 15 19.604 18.550 -16.027 1.00 0.00 H new ATOM 0 HB THR A 15 17.188 17.628 -16.561 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.227 16.608 -14.313 1.00 0.00 H new ATOM 0 HG21 THR A 15 18.385 15.581 -17.500 1.00 0.00 H new ATOM 0 HG22 THR A 15 19.316 17.073 -17.773 1.00 0.00 H new ATOM 0 HG23 THR A 15 19.780 15.962 -16.462 1.00 0.00 H new