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= -0.149 X(o=-0.15,f=-0.58) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.0228 X(o=-0.023,f=0.00022) 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 2.252 4.389 -7.144 1.00 0.00 N ATOM 55 CA TYR A 4 1.991 5.621 -7.885 1.00 0.00 C ATOM 56 C TYR A 4 1.995 5.374 -9.401 1.00 0.00 C ATOM 57 O TYR A 4 2.331 4.286 -9.880 1.00 0.00 O ATOM 58 CB TYR A 4 2.994 6.717 -7.496 1.00 0.00 C ATOM 59 CG TYR A 4 2.377 8.091 -7.303 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.492 8.319 -6.232 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.682 9.141 -8.190 1.00 0.00 C ATOM 62 CE1 TYR A 4 0.893 9.580 -6.060 1.00 0.00 C ATOM 63 CE2 TYR A 4 2.090 10.405 -8.026 1.00 0.00 C ATOM 64 CZ TYR A 4 1.187 10.630 -6.961 1.00 0.00 C ATOM 65 OH TYR A 4 0.614 11.859 -6.807 1.00 0.00 O ATOM 0 HA TYR A 4 0.994 5.968 -7.614 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.494 6.424 -6.573 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.761 6.781 -8.268 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.272 7.521 -5.538 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.375 8.974 -9.001 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.209 9.746 -5.241 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.325 11.204 -8.713 1.00 0.00 H new ATOM 0 HH TYR A 4 0.930 12.458 -7.515 1.00 0.00 H new ATOM 75 N HIS A 5 1.660 6.426 -10.145 1.00 0.00 N ATOM 76 CA HIS A 5 1.648 6.437 -11.601 1.00 0.00 C ATOM 77 C HIS A 5 2.896 7.196 -12.074 1.00 0.00 C ATOM 78 O HIS A 5 3.836 6.607 -12.612 1.00 0.00 O ATOM 79 CB HIS A 5 0.335 7.067 -12.120 1.00 0.00 C ATOM 80 CG HIS A 5 -0.342 6.228 -13.177 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.294 6.431 -14.547 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.122 5.127 -12.947 1.00 0.00 C ATOM 83 CE1 HIS A 5 -1.030 5.468 -15.134 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.543 4.663 -14.181 1.00 0.00 N ATOM 0 H HIS A 5 1.382 7.319 -9.737 1.00 0.00 H new ATOM 0 HA HIS A 5 1.680 5.425 -12.004 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.349 7.210 -11.283 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.549 8.055 -12.529 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.363 4.701 -11.984 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.185 5.358 -16.197 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.139 3.851 -14.342 1.00 0.00 H new ATOM 93 N ALA A 6 2.933 8.507 -11.814 1.00 0.00 N ATOM 94 CA ALA A 6 3.981 9.429 -12.249 1.00 0.00 C ATOM 95 C ALA A 6 5.069 9.498 -11.175 1.00 0.00 C ATOM 96 O ALA A 6 5.297 10.537 -10.550 1.00 0.00 O ATOM 97 CB ALA A 6 3.363 10.799 -12.561 1.00 0.00 C ATOM 0 H ALA A 6 2.203 8.971 -11.273 1.00 0.00 H new ATOM 0 HA ALA A 6 4.452 9.075 -13.166 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.145 11.486 -12.885 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.623 10.692 -13.354 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.882 11.194 -11.666 1.00 0.00 H new ATOM 103 N HIS A 7 5.678 8.342 -10.924 1.00 0.00 N ATOM 104 CA HIS A 7 6.763 8.141 -9.989 1.00 0.00 C ATOM 105 C HIS A 7 7.934 9.124 -10.202 1.00 0.00 C ATOM 106 O HIS A 7 8.148 9.613 -11.321 1.00 0.00 O ATOM 107 CB HIS A 7 7.264 6.691 -10.078 1.00 0.00 C ATOM 108 CG HIS A 7 7.458 6.160 -11.481 1.00 0.00 C ATOM 109 ND1 HIS A 7 6.540 5.436 -12.223 1.00 0.00 N ATOM 110 CD2 HIS A 7 8.536 6.411 -12.288 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.035 5.288 -13.466 1.00 0.00 C ATOM 112 NE2 HIS A 7 8.257 5.854 -13.523 1.00 0.00 N ATOM 0 H HIS A 7 5.408 7.479 -11.396 1.00 0.00 H new ATOM 0 HA HIS A 7 6.368 8.339 -8.993 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.212 6.618 -9.545 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.555 6.046 -9.558 1.00 0.00 H new ATOM 0 HD2 HIS A 7 9.434 6.943 -12.012 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.534 4.795 -14.286 1.00 0.00 H new ATOM 0 HE2 HIS A 7 8.871 5.869 -14.337 1.00 0.00 H new ATOM 121 N PRO A 8 8.732 9.360 -9.142 1.00 0.00 N ATOM 122 CA PRO A 8 9.885 10.244 -9.164 1.00 0.00 C ATOM 123 C PRO A 8 11.028 9.675 -10.009 1.00 0.00 C ATOM 124 O PRO A 8 11.129 8.468 -10.238 1.00 0.00 O ATOM 125 CB PRO A 8 10.290 10.409 -7.697 1.00 0.00 C ATOM 126 CG PRO A 8 9.820 9.123 -7.027 1.00 0.00 C ATOM 127 CD PRO A 8 8.565 8.781 -7.815 1.00 0.00 C ATOM 0 HA PRO A 8 9.646 11.202 -9.627 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.367 10.540 -7.594 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.819 11.285 -7.251 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.569 8.334 -7.094 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.607 9.271 -5.968 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.430 7.701 -7.878 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.679 9.185 -7.325 1.00 0.00 H new ATOM 135 N LYS A 9 11.906 10.578 -10.448 1.00 0.00 N ATOM 136 CA LYS A 9 13.123 10.300 -11.192 1.00 0.00 C ATOM 137 C LYS A 9 14.346 10.362 -10.252 1.00 0.00 C ATOM 138 O LYS A 9 14.248 10.948 -9.168 1.00 0.00 O ATOM 139 CB LYS A 9 13.214 11.359 -12.298 1.00 0.00 C ATOM 140 CG LYS A 9 12.343 11.005 -13.513 1.00 0.00 C ATOM 141 CD LYS A 9 12.455 12.084 -14.601 1.00 0.00 C ATOM 142 CE LYS A 9 11.557 11.794 -15.815 1.00 0.00 C ATOM 143 NZ LYS A 9 12.011 10.626 -16.613 1.00 0.00 N ATOM 0 H LYS A 9 11.775 11.576 -10.282 1.00 0.00 H new ATOM 0 HA LYS A 9 13.108 9.300 -11.626 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.904 12.325 -11.900 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.252 11.463 -12.615 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.651 10.041 -13.918 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.303 10.902 -13.203 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.186 13.051 -14.177 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.492 12.157 -14.930 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.538 11.617 -15.471 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.528 12.675 -16.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.366 10.482 -17.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.973 10.801 -16.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.013 9.776 -16.014 1.00 0.00 H new ATOM 172 N ASN A 11 18.500 11.180 -10.683 1.00 0.00 N ATOM 173 CA ASN A 11 19.426 12.318 -10.755 1.00 0.00 C ATOM 174 C ASN A 11 18.862 13.513 -11.541 1.00 0.00 C ATOM 175 O ASN A 11 19.579 14.215 -12.252 1.00 0.00 O ATOM 176 CB ASN A 11 20.780 11.851 -11.311 1.00 0.00 C ATOM 177 CG ASN A 11 20.747 11.513 -12.807 1.00 0.00 C ATOM 178 OD1 ASN A 11 20.046 10.594 -13.227 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.495 12.235 -13.636 1.00 0.00 N ATOM 0 HA ASN A 11 19.569 12.689 -9.740 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.522 12.631 -11.140 1.00 0.00 H new ATOM 0 HB3 ASN A 11 21.107 10.972 -10.756 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.492 12.030 -14.635 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.071 12.994 -13.273 1.00 0.00 H new ATOM 186 N SER A 12 17.564 13.761 -11.407 1.00 0.00 N ATOM 187 CA SER A 12 16.840 14.782 -12.154 1.00 0.00 C ATOM 188 C SER A 12 17.397 16.191 -11.882 1.00 0.00 C ATOM 189 O SER A 12 17.383 17.053 -12.764 1.00 0.00 O ATOM 190 CB SER A 12 15.344 14.651 -11.810 1.00 0.00 C ATOM 191 OG SER A 12 14.493 15.366 -12.693 1.00 0.00 O ATOM 0 H SER A 12 16.971 13.243 -10.758 1.00 0.00 H new ATOM 0 HA SER A 12 16.972 14.630 -13.225 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.067 13.597 -11.826 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.181 15.008 -10.793 1.00 0.00 H new ATOM 0 HG SER A 12 13.560 15.240 -12.421 1.00 0.00 H new ATOM 217 N TRP A 14 20.278 17.317 -11.871 1.00 0.00 N ATOM 218 CA TRP A 14 21.467 17.569 -12.665 1.00 0.00 C ATOM 219 C TRP A 14 21.138 18.095 -14.068 1.00 0.00 C ATOM 220 O TRP A 14 22.038 18.546 -14.782 1.00 0.00 O ATOM 221 CB TRP A 14 22.252 16.255 -12.745 1.00 0.00 C ATOM 222 CG TRP A 14 22.823 15.749 -11.449 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.132 15.297 -10.377 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.228 15.647 -11.071 1.00 0.00 C ATOM 225 NE1 TRP A 14 23.005 14.914 -9.379 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.318 15.108 -9.754 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.435 15.968 -11.721 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.552 14.889 -9.119 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.679 15.754 -11.096 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.739 15.214 -9.798 1.00 0.00 C ATOM 0 HA TRP A 14 22.059 18.350 -12.188 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.596 15.487 -13.155 1.00 0.00 H new ATOM 0 HB3 TRP A 14 23.070 16.386 -13.453 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.055 15.244 -10.312 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.716 14.535 -8.477 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.406 16.386 -12.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.588 14.476 -8.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.592 16.006 -11.616 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.696 15.050 -9.324 1.00 0.00 H new ATOM 241 N THR A 15 19.870 18.024 -14.466 1.00 0.00 N ATOM 242 CA THR A 15 19.389 18.478 -15.764 1.00 0.00 C ATOM 243 C THR A 15 19.169 19.995 -15.686 1.00 0.00 C ATOM 244 O THR A 15 19.722 20.726 -16.539 1.00 0.00 O ATOM 245 CB THR A 15 18.125 17.688 -16.154 1.00 0.00 C ATOM 246 OG1 THR A 15 18.366 16.291 -16.015 1.00 0.00 O ATOM 247 CG2 THR A 15 17.712 17.962 -17.606 1.00 0.00 C ATOM 248 OXT THR A 15 18.482 20.467 -14.749 1.00 0.00 O ATOM 0 H THR A 15 19.131 17.639 -13.878 1.00 0.00 H new ATOM 0 HA THR A 15 20.116 18.290 -16.554 1.00 0.00 H new ATOM 0 HB THR A 15 17.323 18.010 -15.490 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.559 15.794 -16.263 1.00 0.00 H new ATOM 0 HG21 THR A 15 16.817 17.387 -17.844 1.00 0.00 H new ATOM 0 HG22 THR A 15 17.505 19.025 -17.731 1.00 0.00 H new ATOM 0 HG23 THR A 15 18.520 17.669 -18.276 1.00 0.00 H new