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= -0.221 X(o=-0.22,f=-0.22) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.169 X(o=-0.17,f=0.034) 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 2.355 4.148 -7.417 1.00 0.00 N ATOM 55 CA TYR A 4 2.138 5.395 -8.148 1.00 0.00 C ATOM 56 C TYR A 4 2.164 5.168 -9.667 1.00 0.00 C ATOM 57 O TYR A 4 2.475 4.075 -10.150 1.00 0.00 O ATOM 58 CB TYR A 4 3.159 6.460 -7.722 1.00 0.00 C ATOM 59 CG TYR A 4 2.571 7.842 -7.503 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.721 8.079 -6.407 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.872 8.893 -8.391 1.00 0.00 C ATOM 62 CE1 TYR A 4 1.151 9.350 -6.209 1.00 0.00 C ATOM 63 CE2 TYR A 4 2.309 10.168 -8.202 1.00 0.00 C ATOM 64 CZ TYR A 4 1.440 10.402 -7.110 1.00 0.00 C ATOM 65 OH TYR A 4 0.895 11.640 -6.933 1.00 0.00 O ATOM 0 HA TYR A 4 1.144 5.763 -7.895 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.642 6.134 -6.801 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.936 6.526 -8.484 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.505 7.280 -5.713 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.539 8.719 -9.222 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.493 9.523 -5.370 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.540 10.968 -8.890 1.00 0.00 H new ATOM 0 HH TYR A 4 1.204 12.238 -7.645 1.00 0.00 H new ATOM 75 N HIS A 5 1.878 6.238 -10.407 1.00 0.00 N ATOM 76 CA HIS A 5 1.869 6.265 -11.864 1.00 0.00 C ATOM 77 C HIS A 5 3.057 7.118 -12.331 1.00 0.00 C ATOM 78 O HIS A 5 4.026 6.610 -12.897 1.00 0.00 O ATOM 79 CB HIS A 5 0.517 6.809 -12.376 1.00 0.00 C ATOM 80 CG HIS A 5 -0.092 5.951 -13.458 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.062 6.198 -14.821 1.00 0.00 N ATOM 82 CD2 HIS A 5 -0.781 4.784 -13.262 1.00 0.00 C ATOM 83 CE1 HIS A 5 -0.719 5.196 -15.438 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.164 4.325 -14.510 1.00 0.00 N ATOM 0 H HIS A 5 1.639 7.139 -9.992 1.00 0.00 H new ATOM 0 HA HIS A 5 1.977 5.261 -12.275 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.180 6.880 -11.541 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.660 7.820 -12.759 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.987 4.311 -12.313 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.865 5.105 -16.504 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.693 3.473 -14.696 1.00 0.00 H new ATOM 93 N ALA A 6 3.011 8.423 -12.038 1.00 0.00 N ATOM 94 CA ALA A 6 4.018 9.408 -12.435 1.00 0.00 C ATOM 95 C ALA A 6 5.108 9.499 -11.365 1.00 0.00 C ATOM 96 O ALA A 6 5.347 10.555 -10.776 1.00 0.00 O ATOM 97 CB ALA A 6 3.338 10.758 -12.704 1.00 0.00 C ATOM 0 H ALA A 6 2.247 8.833 -11.501 1.00 0.00 H new ATOM 0 HA ALA A 6 4.505 9.099 -13.360 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.089 11.491 -13.000 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.607 10.644 -13.505 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.835 11.099 -11.799 1.00 0.00 H new ATOM 103 N HIS A 7 5.713 8.350 -11.075 1.00 0.00 N ATOM 104 CA HIS A 7 6.774 8.185 -10.107 1.00 0.00 C ATOM 105 C HIS A 7 7.970 9.126 -10.375 1.00 0.00 C ATOM 106 O HIS A 7 8.224 9.492 -11.534 1.00 0.00 O ATOM 107 CB HIS A 7 7.230 6.717 -10.067 1.00 0.00 C ATOM 108 CG HIS A 7 7.247 5.999 -11.399 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.850 6.443 -12.565 1.00 0.00 N ATOM 110 CD2 HIS A 7 6.545 4.863 -11.699 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.493 5.607 -13.558 1.00 0.00 C ATOM 112 NE2 HIS A 7 6.716 4.628 -13.052 1.00 0.00 N ATOM 0 H HIS A 7 5.460 7.475 -11.533 1.00 0.00 H new ATOM 0 HA HIS A 7 6.372 8.461 -9.132 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.233 6.679 -9.641 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.575 6.170 -9.389 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.967 4.264 -11.011 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.783 5.705 -14.594 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.322 3.847 -13.577 1.00 0.00 H new ATOM 121 N PRO A 8 8.730 9.465 -9.315 1.00 0.00 N ATOM 122 CA PRO A 8 9.835 10.409 -9.356 1.00 0.00 C ATOM 123 C PRO A 8 11.045 9.847 -10.105 1.00 0.00 C ATOM 124 O PRO A 8 11.198 8.636 -10.280 1.00 0.00 O ATOM 125 CB PRO A 8 10.159 10.705 -7.888 1.00 0.00 C ATOM 126 CG PRO A 8 9.754 9.435 -7.153 1.00 0.00 C ATOM 127 CD PRO A 8 8.555 8.959 -7.959 1.00 0.00 C ATOM 0 HA PRO A 8 9.569 11.314 -9.902 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.218 10.924 -7.750 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.604 11.570 -7.524 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.556 8.697 -7.144 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.492 9.633 -6.114 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.496 7.871 -7.957 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.626 9.329 -7.525 1.00 0.00 H new ATOM 135 N LYS A 9 11.910 10.761 -10.547 1.00 0.00 N ATOM 136 CA LYS A 9 13.122 10.489 -11.304 1.00 0.00 C ATOM 137 C LYS A 9 14.339 10.474 -10.355 1.00 0.00 C ATOM 138 O LYS A 9 14.246 11.005 -9.243 1.00 0.00 O ATOM 139 CB LYS A 9 13.244 11.584 -12.379 1.00 0.00 C ATOM 140 CG LYS A 9 12.456 11.309 -13.673 1.00 0.00 C ATOM 141 CD LYS A 9 10.932 11.266 -13.475 1.00 0.00 C ATOM 142 CE LYS A 9 10.204 11.147 -14.819 1.00 0.00 C ATOM 143 NZ LYS A 9 8.731 11.136 -14.643 1.00 0.00 N ATOM 0 H LYS A 9 11.773 11.757 -10.376 1.00 0.00 H new ATOM 0 HA LYS A 9 13.084 9.511 -11.785 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.902 12.529 -11.956 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.297 11.710 -12.631 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.696 12.081 -14.404 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.785 10.358 -14.093 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.668 10.421 -12.839 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.604 12.168 -12.959 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.488 11.980 -15.462 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.518 10.233 -15.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.271 11.054 -15.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.458 10.327 -14.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.430 12.019 -14.184 1.00 0.00 H new ATOM 172 N ASN A 11 18.518 11.191 -10.630 1.00 0.00 N ATOM 173 CA ASN A 11 19.436 12.337 -10.628 1.00 0.00 C ATOM 174 C ASN A 11 18.877 13.536 -11.412 1.00 0.00 C ATOM 175 O ASN A 11 19.576 14.198 -12.179 1.00 0.00 O ATOM 176 CB ASN A 11 20.826 11.899 -11.117 1.00 0.00 C ATOM 177 CG ASN A 11 20.912 11.629 -12.625 1.00 0.00 C ATOM 178 OD1 ASN A 11 20.079 10.922 -13.191 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.921 12.170 -13.299 1.00 0.00 N ATOM 0 HA ASN A 11 19.540 12.690 -9.602 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.549 12.672 -10.857 1.00 0.00 H new ATOM 0 HB3 ASN A 11 21.118 10.996 -10.581 1.00 0.00 H new ATOM 0 HD21 ASN A 11 22.014 12.002 -14.301 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.603 12.754 -12.815 1.00 0.00 H new ATOM 186 N SER A 12 17.596 13.828 -11.210 1.00 0.00 N ATOM 187 CA SER A 12 16.855 14.851 -11.937 1.00 0.00 C ATOM 188 C SER A 12 17.495 16.238 -11.767 1.00 0.00 C ATOM 189 O SER A 12 17.506 17.047 -12.697 1.00 0.00 O ATOM 190 CB SER A 12 15.394 14.804 -11.458 1.00 0.00 C ATOM 191 OG SER A 12 14.514 15.499 -12.326 1.00 0.00 O ATOM 0 H SER A 12 17.028 13.344 -10.514 1.00 0.00 H new ATOM 0 HA SER A 12 16.884 14.653 -13.009 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.075 13.765 -11.378 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.329 15.235 -10.459 1.00 0.00 H new ATOM 0 HG SER A 12 13.599 15.439 -11.980 1.00 0.00 H new ATOM 217 N TRP A 14 20.404 17.291 -11.874 1.00 0.00 N ATOM 218 CA TRP A 14 21.562 17.476 -12.731 1.00 0.00 C ATOM 219 C TRP A 14 21.170 17.971 -14.133 1.00 0.00 C ATOM 220 O TRP A 14 22.044 18.131 -14.990 1.00 0.00 O ATOM 221 CB TRP A 14 22.302 16.134 -12.787 1.00 0.00 C ATOM 222 CG TRP A 14 22.915 15.679 -11.491 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.257 15.266 -10.383 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.329 15.612 -11.144 1.00 0.00 C ATOM 225 NE1 TRP A 14 23.159 14.932 -9.394 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.459 15.127 -9.809 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.517 15.924 -11.835 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.710 14.951 -9.196 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.778 15.753 -11.232 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.876 15.265 -9.915 1.00 0.00 C ATOM 0 HA TRP A 14 22.211 18.251 -12.323 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.605 15.368 -13.128 1.00 0.00 H new ATOM 0 HB3 TRP A 14 23.090 16.204 -13.537 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.183 15.207 -10.287 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.897 14.584 -8.472 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.459 16.301 -12.845 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.775 14.579 -8.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.674 15.997 -11.783 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.846 15.132 -9.458 1.00 0.00 H new ATOM 241 N THR A 15 19.880 18.206 -14.388 1.00 0.00 N ATOM 242 CA THR A 15 19.340 18.616 -15.681 1.00 0.00 C ATOM 243 C THR A 15 18.050 19.428 -15.422 1.00 0.00 C ATOM 244 O THR A 15 17.969 20.089 -14.358 1.00 0.00 O ATOM 245 CB THR A 15 19.244 17.352 -16.577 1.00 0.00 C ATOM 246 OG1 THR A 15 19.071 17.655 -17.954 1.00 0.00 O ATOM 247 CG2 THR A 15 18.183 16.333 -16.130 1.00 0.00 C ATOM 248 OXT THR A 15 17.147 19.491 -16.287 1.00 0.00 O ATOM 0 H THR A 15 19.160 18.112 -13.672 1.00 0.00 H new ATOM 0 HA THR A 15 19.970 19.299 -16.251 1.00 0.00 H new ATOM 0 HB THR A 15 20.217 16.879 -16.445 1.00 0.00 H new ATOM 0 HG1 THR A 15 19.019 16.822 -18.468 1.00 0.00 H new ATOM 0 HG21 THR A 15 18.185 15.483 -16.812 1.00 0.00 H new ATOM 0 HG22 THR A 15 18.411 15.989 -15.121 1.00 0.00 H new ATOM 0 HG23 THR A 15 17.200 16.803 -16.140 1.00 0.00 H new