USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 76 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 33:sc= 0.0868 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.134 15.367 8.551 1.00 0.00 N ATOM 2 CA GLY A 1 14.546 13.952 8.356 1.00 0.00 C ATOM 3 C GLY A 1 15.356 13.717 7.073 1.00 0.00 C ATOM 4 O GLY A 1 14.779 13.684 5.983 1.00 0.00 O ATOM 0 H1 GLY A 1 13.592 15.452 9.435 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.979 15.971 8.604 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.542 15.670 7.751 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.139 13.634 9.213 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.656 13.323 8.334 1.00 0.00 H new ATOM 9 N CYS A 2 16.679 13.555 7.185 1.00 0.00 N ATOM 10 CA CYS A 2 17.548 13.308 6.002 1.00 0.00 C ATOM 11 C CYS A 2 17.549 11.816 5.526 1.00 0.00 C ATOM 12 O CYS A 2 17.982 10.908 6.241 1.00 0.00 O ATOM 13 CB CYS A 2 18.955 13.850 6.320 1.00 0.00 C ATOM 14 SG CYS A 2 18.913 15.645 6.469 1.00 0.00 S ATOM 0 H CYS A 2 17.180 13.588 8.073 1.00 0.00 H new ATOM 0 HA CYS A 2 17.142 13.843 5.144 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.321 13.410 7.247 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.651 13.560 5.533 1.00 0.00 H new ATOM 19 N CYS A 3 17.045 11.568 4.311 1.00 0.00 N ATOM 20 CA CYS A 3 16.957 10.210 3.719 1.00 0.00 C ATOM 21 C CYS A 3 17.330 10.224 2.200 1.00 0.00 C ATOM 22 O CYS A 3 18.425 10.691 1.871 1.00 0.00 O ATOM 23 CB CYS A 3 15.643 9.545 4.210 1.00 0.00 C ATOM 24 SG CYS A 3 14.125 10.533 4.123 1.00 0.00 S ATOM 0 H CYS A 3 16.683 12.301 3.701 1.00 0.00 H new ATOM 0 HA CYS A 3 17.721 9.520 4.076 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.487 8.636 3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.787 9.239 5.246 1.00 0.00 H new ATOM 29 N SER A 4 16.513 9.693 1.274 1.00 0.00 N ATOM 30 CA SER A 4 16.911 9.544 -0.157 1.00 0.00 C ATOM 31 C SER A 4 16.949 10.885 -0.980 1.00 0.00 C ATOM 32 O SER A 4 15.920 11.504 -1.267 1.00 0.00 O ATOM 33 CB SER A 4 16.062 8.425 -0.800 1.00 0.00 C ATOM 34 OG SER A 4 14.685 8.778 -0.936 1.00 0.00 O ATOM 0 H SER A 4 15.572 9.357 1.480 1.00 0.00 H new ATOM 0 HA SER A 4 17.958 9.243 -0.183 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.469 8.187 -1.783 1.00 0.00 H new ATOM 0 HB3 SER A 4 16.142 7.522 -0.194 1.00 0.00 H new ATOM 0 HG SER A 4 14.609 9.741 -1.099 1.00 0.00 H new ATOM 40 N ASP A 5 18.172 11.302 -1.353 1.00 0.00 N ATOM 41 CA ASP A 5 18.506 12.646 -1.925 1.00 0.00 C ATOM 42 C ASP A 5 17.586 13.317 -3.007 1.00 0.00 C ATOM 43 O ASP A 5 17.370 14.531 -2.949 1.00 0.00 O ATOM 44 CB ASP A 5 19.968 12.458 -2.425 1.00 0.00 C ATOM 45 CG ASP A 5 20.784 13.696 -2.767 1.00 0.00 C ATOM 46 OD1 ASP A 5 21.693 14.125 -2.065 1.00 0.00 O ATOM 47 OD2 ASP A 5 20.427 14.246 -3.958 1.00 0.00 O ATOM 0 H ASP A 5 18.992 10.702 -1.267 1.00 0.00 H new ATOM 0 HA ASP A 5 18.343 13.384 -1.140 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.511 11.904 -1.659 1.00 0.00 H new ATOM 0 HB3 ASP A 5 19.936 11.827 -3.313 1.00 0.00 H new ATOM 53 N ALA A 6 17.072 12.567 -3.996 1.00 0.00 N ATOM 54 CA ALA A 6 16.134 13.105 -5.023 1.00 0.00 C ATOM 55 C ALA A 6 14.805 13.784 -4.534 1.00 0.00 C ATOM 56 O ALA A 6 14.353 14.756 -5.143 1.00 0.00 O ATOM 57 CB ALA A 6 15.847 11.937 -5.980 1.00 0.00 C ATOM 0 H ALA A 6 17.286 11.577 -4.115 1.00 0.00 H new ATOM 0 HA ALA A 6 16.633 13.955 -5.489 1.00 0.00 H new ATOM 0 HB1 ALA A 6 15.162 12.266 -6.761 1.00 0.00 H new ATOM 0 HB2 ALA A 6 16.779 11.601 -6.434 1.00 0.00 H new ATOM 0 HB3 ALA A 6 15.396 11.114 -5.425 1.00 0.00 H new ATOM 63 N ARG A 7 14.182 13.293 -3.453 1.00 0.00 N ATOM 64 CA ARG A 7 12.928 13.879 -2.884 1.00 0.00 C ATOM 65 C ARG A 7 13.021 14.216 -1.361 1.00 0.00 C ATOM 66 O ARG A 7 12.669 15.331 -0.959 1.00 0.00 O ATOM 67 CB ARG A 7 11.714 12.979 -3.251 1.00 0.00 C ATOM 68 CG ARG A 7 11.369 12.886 -4.761 1.00 0.00 C ATOM 69 CD ARG A 7 10.885 14.211 -5.375 1.00 0.00 C ATOM 70 NE ARG A 7 10.614 14.087 -6.833 1.00 0.00 N ATOM 71 CZ ARG A 7 11.470 14.381 -7.812 1.00 0.00 C ATOM 72 NH1 ARG A 7 12.703 14.738 -7.635 1.00 0.00 N ATOM 73 NH2 ARG A 7 11.040 14.320 -9.020 1.00 0.00 N ATOM 0 H ARG A 7 14.521 12.480 -2.939 1.00 0.00 H new ATOM 0 HA ARG A 7 12.777 14.854 -3.347 1.00 0.00 H new ATOM 0 HB2 ARG A 7 11.908 11.973 -2.880 1.00 0.00 H new ATOM 0 HB3 ARG A 7 10.838 13.351 -2.720 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.251 12.546 -5.304 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.597 12.129 -4.901 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.979 14.537 -4.865 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.638 14.982 -5.211 1.00 0.00 H new ATOM 0 HE ARG A 7 9.692 13.747 -7.108 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.082 14.811 -6.691 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.294 14.946 -8.440 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.073 14.054 -9.204 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.666 14.538 -9.796 1.00 0.00 H new ATOM 86 N CYS A 8 13.511 13.296 -0.521 1.00 0.00 N ATOM 87 CA CYS A 8 13.923 13.604 0.869 1.00 0.00 C ATOM 88 C CYS A 8 15.294 14.369 0.968 1.00 0.00 C ATOM 89 O CYS A 8 16.054 14.496 -0.001 1.00 0.00 O ATOM 90 CB CYS A 8 13.902 12.223 1.549 1.00 0.00 C ATOM 91 SG CYS A 8 14.335 12.334 3.287 1.00 0.00 S ATOM 0 H CYS A 8 13.636 12.317 -0.778 1.00 0.00 H new ATOM 0 HA CYS A 8 13.259 14.312 1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 8 12.910 11.783 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.600 11.557 1.042 1.00 0.00 H new ATOM 96 N ALA A 9 15.587 14.937 2.148 1.00 0.00 N ATOM 97 CA ALA A 9 16.790 15.782 2.342 1.00 0.00 C ATOM 98 C ALA A 9 18.155 15.027 2.452 1.00 0.00 C ATOM 99 O ALA A 9 18.261 13.879 2.889 1.00 0.00 O ATOM 100 CB ALA A 9 16.523 16.623 3.603 1.00 0.00 C ATOM 0 H ALA A 9 15.013 14.831 2.984 1.00 0.00 H new ATOM 0 HA ALA A 9 16.923 16.382 1.442 1.00 0.00 H new ATOM 0 HB1 ALA A 9 17.379 17.269 3.798 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.634 17.235 3.451 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.367 15.962 4.455 1.00 0.00 H new ATOM 106 N TRP A 10 19.216 15.754 2.110 1.00 0.00 N ATOM 107 CA TRP A 10 20.608 15.453 2.551 1.00 0.00 C ATOM 108 C TRP A 10 21.168 16.368 3.704 1.00 0.00 C ATOM 109 O TRP A 10 22.059 15.926 4.438 1.00 0.00 O ATOM 110 CB TRP A 10 21.505 15.414 1.286 1.00 0.00 C ATOM 111 CG TRP A 10 21.653 16.708 0.473 1.00 0.00 C ATOM 112 CD1 TRP A 10 22.611 17.708 0.703 1.00 0.00 C ATOM 113 CD2 TRP A 10 20.927 17.132 -0.622 1.00 0.00 C ATOM 114 NE1 TRP A 10 22.543 18.733 -0.260 1.00 0.00 N ATOM 115 CE2 TRP A 10 21.487 18.352 -1.068 1.00 0.00 C ATOM 116 CE3 TRP A 10 19.800 16.576 -1.279 1.00 0.00 C ATOM 117 CZ2 TRP A 10 20.951 19.004 -2.198 1.00 0.00 C ATOM 118 CZ3 TRP A 10 19.302 17.226 -2.408 1.00 0.00 C ATOM 119 CH2 TRP A 10 19.873 18.418 -2.863 1.00 0.00 C ATOM 0 H TRP A 10 19.151 16.579 1.514 1.00 0.00 H new ATOM 0 HA TRP A 10 20.608 14.478 3.039 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.501 15.095 1.592 1.00 0.00 H new ATOM 0 HB3 TRP A 10 21.113 14.644 0.621 1.00 0.00 H new ATOM 0 HD1 TRP A 10 23.316 17.693 1.521 1.00 0.00 H new ATOM 0 HE1 TRP A 10 23.133 19.561 -0.342 1.00 0.00 H new ATOM 0 HE3 TRP A 10 19.338 15.671 -0.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 21.367 19.939 -2.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.462 16.802 -2.939 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.472 18.894 -3.746 1.00 0.00 H new ATOM 130 N ARG A 11 20.679 17.614 3.867 1.00 0.00 N ATOM 131 CA ARG A 11 21.214 18.598 4.849 1.00 0.00 C ATOM 132 C ARG A 11 20.604 18.430 6.282 1.00 0.00 C ATOM 133 O ARG A 11 19.473 18.848 6.552 1.00 0.00 O ATOM 134 CB ARG A 11 20.945 20.038 4.327 1.00 0.00 C ATOM 135 CG ARG A 11 21.557 20.413 2.959 1.00 0.00 C ATOM 136 CD ARG A 11 21.279 21.883 2.607 1.00 0.00 C ATOM 137 NE ARG A 11 21.606 22.172 1.186 1.00 0.00 N ATOM 138 CZ ARG A 11 20.788 21.962 0.155 1.00 0.00 C ATOM 139 NH1 ARG A 11 19.627 21.389 0.246 1.00 0.00 N ATOM 140 NH2 ARG A 11 21.174 22.354 -1.002 1.00 0.00 N ATOM 0 H ARG A 11 19.897 17.975 3.321 1.00 0.00 H new ATOM 0 HA ARG A 11 22.284 18.414 4.942 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.866 20.180 4.266 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.318 20.743 5.070 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.633 20.239 2.980 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.144 19.767 2.184 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.230 22.111 2.794 1.00 0.00 H new ATOM 0 HD3 ARG A 11 21.867 22.532 3.256 1.00 0.00 H new ATOM 0 HE ARG A 11 22.527 22.561 0.985 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.287 21.066 1.152 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.054 21.262 -0.588 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.080 22.809 -1.110 1.00 0.00 H new ATOM 0 HH22 ARG A 11 20.575 22.211 -1.815 1.00 0.00 H new ATOM 153 N CYS A 12 21.371 17.838 7.203 1.00 0.00 N ATOM 154 CA CYS A 12 21.067 17.838 8.657 1.00 0.00 C ATOM 155 C CYS A 12 22.333 18.279 9.469 1.00 0.00 C ATOM 156 O CYS A 12 23.469 17.863 9.229 1.00 0.00 O ATOM 157 CB CYS A 12 20.566 16.424 9.021 1.00 0.00 C ATOM 158 SG CYS A 12 18.889 16.171 8.400 1.00 0.00 S ATOM 0 H CYS A 12 22.229 17.339 6.969 1.00 0.00 H new ATOM 0 HA CYS A 12 20.288 18.557 8.912 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.234 15.674 8.598 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.584 16.292 10.103 1.00 0.00 H new HETATM 163 N NH2 A 13 22.222 19.135 10.461 1.00 0.00 N TER 166 NH2 A 13