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= -0.383 X(o=-0.38,f=-0.38) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.164 X(o=-0.16,f=0.084) 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 1.773 4.521 -8.187 1.00 0.00 N ATOM 55 CA TYR A 4 1.479 5.754 -8.916 1.00 0.00 C ATOM 56 C TYR A 4 1.635 5.548 -10.427 1.00 0.00 C ATOM 57 O TYR A 4 2.065 4.485 -10.886 1.00 0.00 O ATOM 58 CB TYR A 4 2.373 6.897 -8.413 1.00 0.00 C ATOM 59 CG TYR A 4 1.660 8.229 -8.249 1.00 0.00 C ATOM 60 CD1 TYR A 4 0.583 8.350 -7.349 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.071 9.350 -8.996 1.00 0.00 C ATOM 62 CE1 TYR A 4 -0.091 9.576 -7.206 1.00 0.00 C ATOM 63 CE2 TYR A 4 1.404 10.580 -8.861 1.00 0.00 C ATOM 64 CZ TYR A 4 0.316 10.699 -7.965 1.00 0.00 C ATOM 65 OH TYR A 4 -0.328 11.895 -7.837 1.00 0.00 O ATOM 0 HA TYR A 4 0.441 6.028 -8.729 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.804 6.609 -7.454 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.202 7.026 -9.109 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.273 7.496 -6.765 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.905 9.264 -9.677 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.919 9.660 -6.517 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.722 11.434 -9.441 1.00 0.00 H new ATOM 0 HH TYR A 4 0.085 12.554 -8.433 1.00 0.00 H new ATOM 75 N HIS A 5 1.312 6.599 -11.180 1.00 0.00 N ATOM 76 CA HIS A 5 1.430 6.649 -12.631 1.00 0.00 C ATOM 77 C HIS A 5 2.681 7.469 -12.972 1.00 0.00 C ATOM 78 O HIS A 5 3.669 6.943 -13.487 1.00 0.00 O ATOM 79 CB HIS A 5 0.149 7.249 -13.252 1.00 0.00 C ATOM 80 CG HIS A 5 -0.407 6.415 -14.381 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.236 6.643 -15.737 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.181 5.294 -14.243 1.00 0.00 C ATOM 83 CE1 HIS A 5 -0.893 5.677 -16.406 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.475 4.845 -15.519 1.00 0.00 N ATOM 0 H HIS A 5 0.950 7.465 -10.781 1.00 0.00 H new ATOM 0 HA HIS A 5 1.537 5.648 -13.050 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.610 7.352 -12.476 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.366 8.251 -13.621 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.501 4.845 -13.314 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.945 5.584 -17.481 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.036 4.025 -15.749 1.00 0.00 H new ATOM 93 N ALA A 6 2.665 8.762 -12.627 1.00 0.00 N ATOM 94 CA ALA A 6 3.746 9.712 -12.889 1.00 0.00 C ATOM 95 C ALA A 6 4.735 9.713 -11.722 1.00 0.00 C ATOM 96 O ALA A 6 4.972 10.737 -11.077 1.00 0.00 O ATOM 97 CB ALA A 6 3.154 11.101 -13.163 1.00 0.00 C ATOM 0 H ALA A 6 1.874 9.186 -12.143 1.00 0.00 H new ATOM 0 HA ALA A 6 4.303 9.414 -13.777 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.960 11.808 -13.358 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.497 11.052 -14.031 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.584 11.431 -12.295 1.00 0.00 H new ATOM 103 N HIS A 7 5.258 8.527 -11.422 1.00 0.00 N ATOM 104 CA HIS A 7 6.264 8.294 -10.412 1.00 0.00 C ATOM 105 C HIS A 7 7.516 9.173 -10.624 1.00 0.00 C ATOM 106 O HIS A 7 7.832 9.533 -11.768 1.00 0.00 O ATOM 107 CB HIS A 7 6.639 6.805 -10.369 1.00 0.00 C ATOM 108 CG HIS A 7 6.670 6.099 -11.706 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.363 6.504 -12.836 1.00 0.00 N ATOM 110 CD2 HIS A 7 5.906 5.017 -12.053 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.005 5.697 -13.852 1.00 0.00 C ATOM 112 NE2 HIS A 7 6.135 4.774 -13.396 1.00 0.00 N ATOM 0 H HIS A 7 4.975 7.672 -11.901 1.00 0.00 H new ATOM 0 HA HIS A 7 5.838 8.578 -9.450 1.00 0.00 H new ATOM 0 HB2 HIS A 7 7.621 6.709 -9.905 1.00 0.00 H new ATOM 0 HB3 HIS A 7 5.929 6.289 -9.722 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.249 4.459 -11.402 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.358 5.776 -14.870 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.717 4.024 -13.947 1.00 0.00 H new ATOM 121 N PRO A 8 8.253 9.469 -9.537 1.00 0.00 N ATOM 122 CA PRO A 8 9.381 10.386 -9.532 1.00 0.00 C ATOM 123 C PRO A 8 10.585 9.832 -10.297 1.00 0.00 C ATOM 124 O PRO A 8 10.751 8.622 -10.461 1.00 0.00 O ATOM 125 CB PRO A 8 9.700 10.621 -8.052 1.00 0.00 C ATOM 126 CG PRO A 8 9.219 9.355 -7.355 1.00 0.00 C ATOM 127 CD PRO A 8 8.016 8.954 -8.195 1.00 0.00 C ATOM 0 HA PRO A 8 9.138 11.317 -10.045 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.767 10.780 -7.896 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.187 11.504 -7.670 1.00 0.00 H new ATOM 0 HG2 PRO A 8 9.985 8.580 -7.347 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.945 9.542 -6.317 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.899 7.870 -8.211 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.098 9.368 -7.778 1.00 0.00 H new ATOM 135 N LYS A 9 11.434 10.754 -10.750 1.00 0.00 N ATOM 136 CA LYS A 9 12.684 10.482 -11.446 1.00 0.00 C ATOM 137 C LYS A 9 13.842 10.366 -10.432 1.00 0.00 C ATOM 138 O LYS A 9 13.703 10.832 -9.296 1.00 0.00 O ATOM 139 CB LYS A 9 12.918 11.626 -12.450 1.00 0.00 C ATOM 140 CG LYS A 9 12.296 11.397 -13.839 1.00 0.00 C ATOM 141 CD LYS A 9 10.763 11.262 -13.825 1.00 0.00 C ATOM 142 CE LYS A 9 10.155 11.297 -15.237 1.00 0.00 C ATOM 143 NZ LYS A 9 10.551 10.139 -16.077 1.00 0.00 N ATOM 0 H LYS A 9 11.259 11.752 -10.635 1.00 0.00 H new ATOM 0 HA LYS A 9 12.635 9.534 -11.982 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.512 12.547 -12.032 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.991 11.775 -12.567 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.571 12.227 -14.490 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.726 10.495 -14.274 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.489 10.326 -13.338 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.336 12.069 -13.229 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.068 11.323 -15.156 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.460 12.218 -15.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.108 10.223 -17.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.586 10.124 -16.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.237 9.257 -15.623 1.00 0.00 H new ATOM 172 N ASN A 11 18.043 10.974 -10.496 1.00 0.00 N ATOM 173 CA ASN A 11 18.994 12.088 -10.405 1.00 0.00 C ATOM 174 C ASN A 11 18.501 13.344 -11.143 1.00 0.00 C ATOM 175 O ASN A 11 19.248 14.018 -11.852 1.00 0.00 O ATOM 176 CB ASN A 11 20.387 11.633 -10.868 1.00 0.00 C ATOM 177 CG ASN A 11 20.518 11.433 -12.383 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.686 10.780 -13.011 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.567 11.973 -12.995 1.00 0.00 N ATOM 0 HA ASN A 11 19.071 12.384 -9.359 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.122 12.371 -10.546 1.00 0.00 H new ATOM 0 HB3 ASN A 11 20.635 10.697 -10.368 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.691 11.849 -14.000 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.248 12.512 -12.460 1.00 0.00 H new ATOM 186 N SER A 12 17.225 13.673 -10.965 1.00 0.00 N ATOM 187 CA SER A 12 16.544 14.762 -11.658 1.00 0.00 C ATOM 188 C SER A 12 17.222 16.116 -11.391 1.00 0.00 C ATOM 189 O SER A 12 17.257 16.988 -12.263 1.00 0.00 O ATOM 190 CB SER A 12 15.065 14.746 -11.224 1.00 0.00 C ATOM 191 OG SER A 12 14.225 15.546 -12.041 1.00 0.00 O ATOM 0 H SER A 12 16.618 13.174 -10.315 1.00 0.00 H new ATOM 0 HA SER A 12 16.604 14.618 -12.737 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.701 13.719 -11.240 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.994 15.094 -10.193 1.00 0.00 H new ATOM 0 HG SER A 12 13.303 15.491 -11.714 1.00 0.00 H new ATOM 217 N TRP A 14 20.156 17.067 -11.427 1.00 0.00 N ATOM 218 CA TRP A 14 21.323 17.255 -12.270 1.00 0.00 C ATOM 219 C TRP A 14 20.963 17.781 -13.667 1.00 0.00 C ATOM 220 O TRP A 14 21.865 18.068 -14.459 1.00 0.00 O ATOM 221 CB TRP A 14 22.044 15.905 -12.351 1.00 0.00 C ATOM 222 CG TRP A 14 22.632 15.408 -11.060 1.00 0.00 C ATOM 223 CD1 TRP A 14 21.953 14.942 -9.987 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.039 15.347 -10.681 1.00 0.00 C ATOM 225 NE1 TRP A 14 22.836 14.580 -8.990 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.143 14.810 -9.364 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.238 15.706 -11.327 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.381 14.626 -8.727 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.486 15.528 -10.700 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.559 14.986 -9.403 1.00 0.00 C ATOM 0 HA TRP A 14 21.970 18.016 -11.835 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.341 15.159 -12.721 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.843 15.983 -13.088 1.00 0.00 H new ATOM 0 HD1 TRP A 14 20.878 14.865 -9.920 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.557 14.191 -8.089 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.199 16.125 -12.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.427 14.213 -7.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.392 15.809 -11.217 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.519 14.847 -8.928 1.00 0.00 H new ATOM 241 N THR A 15 19.672 17.906 -13.976 1.00 0.00 N ATOM 242 CA THR A 15 19.158 18.382 -15.256 1.00 0.00 C ATOM 243 C THR A 15 18.153 19.506 -14.969 1.00 0.00 C ATOM 244 O THR A 15 18.612 20.608 -14.587 1.00 0.00 O ATOM 245 CB THR A 15 18.615 17.198 -16.092 1.00 0.00 C ATOM 246 OG1 THR A 15 17.895 16.251 -15.313 1.00 0.00 O ATOM 247 CG2 THR A 15 19.763 16.443 -16.779 1.00 0.00 C ATOM 248 OXT THR A 15 16.922 19.306 -15.089 1.00 0.00 O ATOM 0 H THR A 15 18.931 17.669 -13.317 1.00 0.00 H new ATOM 0 HA THR A 15 19.940 18.811 -15.883 1.00 0.00 H new ATOM 0 HB THR A 15 17.941 17.645 -16.822 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.575 15.528 -15.891 1.00 0.00 H new ATOM 0 HG21 THR A 15 19.357 15.615 -17.361 1.00 0.00 H new ATOM 0 HG22 THR A 15 20.301 17.122 -17.440 1.00 0.00 H new ATOM 0 HG23 THR A 15 20.447 16.055 -16.024 1.00 0.00 H new