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= -0.436 X(o=-0.44,f=-0.44) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.156 X(o=-0.16,f=0.064) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -83:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 54 N TYR A 4 2.479 4.226 -7.408 1.00 0.00 N ATOM 55 CA TYR A 4 2.190 5.468 -8.118 1.00 0.00 C ATOM 56 C TYR A 4 2.256 5.281 -9.639 1.00 0.00 C ATOM 57 O TYR A 4 2.703 4.248 -10.148 1.00 0.00 O ATOM 58 CB TYR A 4 3.127 6.593 -7.658 1.00 0.00 C ATOM 59 CG TYR A 4 2.446 7.929 -7.422 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.553 8.082 -6.345 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.706 9.021 -8.272 1.00 0.00 C ATOM 62 CE1 TYR A 4 0.902 9.310 -6.129 1.00 0.00 C ATOM 63 CE2 TYR A 4 2.062 10.253 -8.064 1.00 0.00 C ATOM 64 CZ TYR A 4 1.153 10.403 -6.992 1.00 0.00 C ATOM 65 OH TYR A 4 0.531 11.602 -6.795 1.00 0.00 O ATOM 0 HA TYR A 4 1.168 5.756 -7.871 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.619 6.283 -6.736 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.908 6.726 -8.407 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.366 7.251 -5.680 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.404 8.911 -9.089 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.212 9.419 -5.306 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.262 11.085 -8.723 1.00 0.00 H new ATOM 0 HH TYR A 4 0.823 12.238 -7.481 1.00 0.00 H new ATOM 75 N HIS A 5 1.854 6.333 -10.348 1.00 0.00 N ATOM 76 CA HIS A 5 1.826 6.393 -11.803 1.00 0.00 C ATOM 77 C HIS A 5 3.018 7.243 -12.262 1.00 0.00 C ATOM 78 O HIS A 5 3.974 6.737 -12.852 1.00 0.00 O ATOM 79 CB HIS A 5 0.472 6.959 -12.287 1.00 0.00 C ATOM 80 CG HIS A 5 -0.171 6.111 -13.357 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.149 6.349 -14.722 1.00 0.00 N ATOM 82 CD2 HIS A 5 -0.889 4.965 -13.147 1.00 0.00 C ATOM 83 CE1 HIS A 5 -0.840 5.362 -15.326 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.298 4.509 -14.388 1.00 0.00 N ATOM 0 H HIS A 5 1.529 7.194 -9.909 1.00 0.00 H new ATOM 0 HA HIS A 5 1.917 5.399 -12.240 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.207 7.040 -11.438 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.622 7.968 -12.672 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.097 4.504 -12.193 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.001 5.269 -16.390 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.852 3.670 -14.563 1.00 0.00 H new ATOM 93 N ALA A 6 2.993 8.541 -11.934 1.00 0.00 N ATOM 94 CA ALA A 6 4.019 9.516 -12.306 1.00 0.00 C ATOM 95 C ALA A 6 5.093 9.582 -11.219 1.00 0.00 C ATOM 96 O ALA A 6 5.342 10.631 -10.620 1.00 0.00 O ATOM 97 CB ALA A 6 3.361 10.877 -12.571 1.00 0.00 C ATOM 0 H ALA A 6 2.236 8.951 -11.387 1.00 0.00 H new ATOM 0 HA ALA A 6 4.516 9.210 -13.227 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.125 11.603 -12.848 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.641 10.781 -13.383 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.849 11.215 -11.670 1.00 0.00 H new ATOM 103 N HIS A 7 5.677 8.422 -10.929 1.00 0.00 N ATOM 104 CA HIS A 7 6.740 8.246 -9.965 1.00 0.00 C ATOM 105 C HIS A 7 7.955 9.151 -10.265 1.00 0.00 C ATOM 106 O HIS A 7 8.203 9.490 -11.433 1.00 0.00 O ATOM 107 CB HIS A 7 7.156 6.767 -9.894 1.00 0.00 C ATOM 108 CG HIS A 7 7.121 6.013 -11.206 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.733 6.393 -12.390 1.00 0.00 N ATOM 110 CD2 HIS A 7 6.352 4.911 -11.471 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.318 5.554 -13.357 1.00 0.00 C ATOM 112 NE2 HIS A 7 6.495 4.633 -12.818 1.00 0.00 N ATOM 0 H HIS A 7 5.406 7.549 -11.382 1.00 0.00 H new ATOM 0 HA HIS A 7 6.355 8.549 -8.991 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.167 6.712 -9.491 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.502 6.258 -9.186 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.749 4.363 -10.762 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.599 5.610 -14.398 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.053 3.862 -13.318 1.00 0.00 H new ATOM 121 N PRO A 8 8.736 9.495 -9.222 1.00 0.00 N ATOM 122 CA PRO A 8 9.853 10.423 -9.293 1.00 0.00 C ATOM 123 C PRO A 8 11.045 9.834 -10.051 1.00 0.00 C ATOM 124 O PRO A 8 11.185 8.618 -10.200 1.00 0.00 O ATOM 125 CB PRO A 8 10.202 10.740 -7.836 1.00 0.00 C ATOM 126 CG PRO A 8 9.787 9.490 -7.072 1.00 0.00 C ATOM 127 CD PRO A 8 8.570 9.018 -7.855 1.00 0.00 C ATOM 0 HA PRO A 8 9.590 11.323 -9.850 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.266 10.945 -7.717 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.666 11.620 -7.481 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.578 8.740 -7.059 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.541 9.711 -6.033 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.494 7.931 -7.832 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.653 9.411 -7.417 1.00 0.00 H new ATOM 135 N LYS A 9 11.910 10.731 -10.526 1.00 0.00 N ATOM 136 CA LYS A 9 13.117 10.428 -11.279 1.00 0.00 C ATOM 137 C LYS A 9 14.332 10.392 -10.327 1.00 0.00 C ATOM 138 O LYS A 9 14.255 10.944 -9.225 1.00 0.00 O ATOM 139 CB LYS A 9 13.269 11.512 -12.361 1.00 0.00 C ATOM 140 CG LYS A 9 12.498 11.229 -13.664 1.00 0.00 C ATOM 141 CD LYS A 9 10.971 11.200 -13.488 1.00 0.00 C ATOM 142 CE LYS A 9 10.269 11.067 -14.845 1.00 0.00 C ATOM 143 NZ LYS A 9 8.792 11.067 -14.702 1.00 0.00 N ATOM 0 H LYS A 9 11.778 11.733 -10.387 1.00 0.00 H new ATOM 0 HA LYS A 9 13.055 9.449 -11.754 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.930 12.464 -11.953 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.327 11.625 -12.597 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.755 11.991 -14.400 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.826 10.271 -14.069 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.690 10.366 -12.845 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.640 12.112 -12.990 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.572 11.889 -15.493 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.587 10.145 -15.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.352 10.975 -15.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.501 10.268 -14.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.486 11.958 -14.262 1.00 0.00 H new ATOM 172 N ASN A 11 18.478 11.018 -10.632 1.00 0.00 N ATOM 173 CA ASN A 11 19.409 12.152 -10.658 1.00 0.00 C ATOM 174 C ASN A 11 18.828 13.364 -11.402 1.00 0.00 C ATOM 175 O ASN A 11 19.498 14.029 -12.193 1.00 0.00 O ATOM 176 CB ASN A 11 20.771 11.705 -11.215 1.00 0.00 C ATOM 177 CG ASN A 11 20.784 11.450 -12.728 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.917 10.761 -13.263 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.770 11.984 -13.442 1.00 0.00 N ATOM 0 HA ASN A 11 19.566 12.491 -9.634 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.514 12.468 -10.981 1.00 0.00 H new ATOM 0 HB3 ASN A 11 21.078 10.793 -10.702 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.815 11.825 -14.448 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.481 12.553 -12.983 1.00 0.00 H new ATOM 186 N SER A 12 17.560 13.665 -11.138 1.00 0.00 N ATOM 187 CA SER A 12 16.796 14.706 -11.814 1.00 0.00 C ATOM 188 C SER A 12 17.470 16.078 -11.668 1.00 0.00 C ATOM 189 O SER A 12 17.460 16.889 -12.596 1.00 0.00 O ATOM 190 CB SER A 12 15.365 14.681 -11.252 1.00 0.00 C ATOM 191 OG SER A 12 14.448 15.394 -12.066 1.00 0.00 O ATOM 0 H SER A 12 17.020 13.175 -10.425 1.00 0.00 H new ATOM 0 HA SER A 12 16.758 14.517 -12.887 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.034 13.647 -11.157 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.365 15.109 -10.250 1.00 0.00 H new ATOM 0 HG SER A 12 13.553 15.348 -11.669 1.00 0.00 H new ATOM 217 N TRP A 14 20.373 17.112 -11.905 1.00 0.00 N ATOM 218 CA TRP A 14 21.492 17.294 -12.812 1.00 0.00 C ATOM 219 C TRP A 14 21.043 17.789 -14.198 1.00 0.00 C ATOM 220 O TRP A 14 21.887 17.966 -15.082 1.00 0.00 O ATOM 221 CB TRP A 14 22.224 15.950 -12.897 1.00 0.00 C ATOM 222 CG TRP A 14 22.892 15.501 -11.628 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.282 15.056 -10.505 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.318 15.476 -11.325 1.00 0.00 C ATOM 225 NE1 TRP A 14 23.225 14.740 -9.548 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.505 14.981 -10.001 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.473 15.837 -12.047 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.779 14.839 -9.428 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.757 15.700 -11.486 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.912 15.199 -10.179 1.00 0.00 C ATOM 0 HA TRP A 14 22.159 18.069 -12.434 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.510 15.185 -13.203 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.978 16.015 -13.682 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.214 14.962 -10.376 1.00 0.00 H new ATOM 0 HE1 TRP A 14 23.003 14.374 -8.622 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.371 16.226 -13.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.887 14.458 -8.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.627 15.980 -12.061 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.899 15.091 -9.754 1.00 0.00 H new ATOM 241 N THR A 15 19.738 17.990 -14.408 1.00 0.00 N ATOM 242 CA THR A 15 19.200 18.550 -15.646 1.00 0.00 C ATOM 243 C THR A 15 19.694 19.994 -15.843 1.00 0.00 C ATOM 244 O THR A 15 19.909 20.393 -17.011 1.00 0.00 O ATOM 245 CB THR A 15 17.663 18.417 -15.693 1.00 0.00 C ATOM 246 OG1 THR A 15 17.028 18.810 -14.484 1.00 0.00 O ATOM 247 CG2 THR A 15 17.243 16.979 -16.029 1.00 0.00 C ATOM 248 OXT THR A 15 19.903 20.723 -14.843 1.00 0.00 O ATOM 0 H THR A 15 19.022 17.766 -13.717 1.00 0.00 H new ATOM 0 HA THR A 15 19.576 17.974 -16.491 1.00 0.00 H new ATOM 0 HB THR A 15 17.336 19.098 -16.479 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.052 18.067 -13.845 1.00 0.00 H new ATOM 0 HG21 THR A 15 16.155 16.914 -16.055 1.00 0.00 H new ATOM 0 HG22 THR A 15 17.647 16.700 -17.002 1.00 0.00 H new ATOM 0 HG23 THR A 15 17.628 16.300 -15.268 1.00 0.00 H new