USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 Set 1.1: A 1 GLY N :NH3+ -174:sc= 0.61 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 176:sc= 0.563 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.142 5.476 4.618 1.00 0.00 N ATOM 2 CA GLY A 1 5.540 5.031 4.542 1.00 0.00 C ATOM 3 C GLY A 1 6.290 5.839 3.501 1.00 0.00 C ATOM 4 O GLY A 1 5.693 6.672 2.825 1.00 0.00 O ATOM 0 H1 GLY A 1 3.664 4.988 5.402 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.113 6.503 4.780 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.658 5.253 3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.019 5.144 5.515 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.579 3.972 4.288 1.00 0.00 H new ATOM 10 N CYS A 2 7.594 5.608 3.352 1.00 0.00 N ATOM 11 CA CYS A 2 8.449 6.442 2.521 1.00 0.00 C ATOM 12 C CYS A 2 8.047 6.366 1.046 1.00 0.00 C ATOM 13 O CYS A 2 7.778 7.386 0.415 1.00 0.00 O ATOM 14 CB CYS A 2 9.919 6.056 2.719 1.00 0.00 C ATOM 15 SG CYS A 2 11.086 7.229 1.986 1.00 0.00 S ATOM 0 H CYS A 2 8.083 4.837 3.806 1.00 0.00 H new ATOM 0 HA CYS A 2 8.320 7.478 2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.123 5.974 3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.088 5.070 2.285 1.00 0.00 H new ATOM 20 N CYS A 3 7.973 5.160 0.483 1.00 0.00 N ATOM 21 CA CYS A 3 7.532 4.965 -0.895 1.00 0.00 C ATOM 22 C CYS A 3 6.061 5.346 -1.098 1.00 0.00 C ATOM 23 O CYS A 3 5.635 5.584 -2.229 1.00 0.00 O ATOM 24 CB CYS A 3 7.772 3.511 -1.284 1.00 0.00 C ATOM 25 SG CYS A 3 9.523 3.108 -1.427 1.00 0.00 S ATOM 0 H CYS A 3 8.216 4.296 0.968 1.00 0.00 H new ATOM 0 HA CYS A 3 8.111 5.627 -1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.313 2.860 -0.540 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.278 3.307 -2.234 1.00 0.00 H new ATOM 30 N SER A 4 5.289 5.434 -0.020 1.00 0.00 N ATOM 31 CA SER A 4 3.900 5.826 0.042 1.00 0.00 C ATOM 32 C SER A 4 3.732 7.305 0.419 1.00 0.00 C ATOM 33 O SER A 4 2.646 7.696 0.860 1.00 0.00 O ATOM 34 CB SER A 4 3.168 4.825 0.954 1.00 0.00 C ATOM 35 OG SER A 4 3.964 4.327 2.016 1.00 0.00 O ATOM 0 H SER A 4 5.657 5.213 0.905 1.00 0.00 H new ATOM 0 HA SER A 4 3.434 5.775 -0.942 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.284 5.308 1.371 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.819 3.987 0.351 1.00 0.00 H new ATOM 0 HG SER A 4 3.419 3.750 2.591 1.00 0.00 H new ATOM 41 N ASP A 5 4.767 8.145 0.283 1.00 0.00 N ATOM 42 CA ASP A 5 4.662 9.557 0.631 1.00 0.00 C ATOM 43 C ASP A 5 5.482 10.435 -0.317 1.00 0.00 C ATOM 44 O ASP A 5 6.669 10.166 -0.505 1.00 0.00 O ATOM 45 CB ASP A 5 5.146 9.776 2.060 1.00 0.00 C ATOM 46 CG ASP A 5 4.865 11.220 2.423 1.00 0.00 C ATOM 47 OD1 ASP A 5 3.709 11.470 2.838 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.744 12.091 2.256 1.00 0.00 O ATOM 0 H ASP A 5 5.684 7.865 -0.066 1.00 0.00 H new ATOM 0 HA ASP A 5 3.614 9.841 0.541 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.632 9.102 2.746 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.212 9.561 2.140 1.00 0.00 H new ATOM 53 N PRO A 6 4.913 11.508 -0.894 1.00 0.00 N ATOM 54 CA PRO A 6 5.610 12.298 -1.901 1.00 0.00 C ATOM 55 C PRO A 6 6.866 13.003 -1.372 1.00 0.00 C ATOM 56 O PRO A 6 7.795 13.229 -2.152 1.00 0.00 O ATOM 57 CB PRO A 6 4.570 13.282 -2.443 1.00 0.00 C ATOM 58 CG PRO A 6 3.542 13.399 -1.323 1.00 0.00 C ATOM 59 CD PRO A 6 3.556 12.004 -0.708 1.00 0.00 C ATOM 0 HA PRO A 6 6.001 11.652 -2.687 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.019 14.248 -2.673 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.116 12.914 -3.363 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.819 14.164 -0.598 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.556 13.663 -1.705 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.293 12.039 0.349 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.830 11.353 -1.196 1.00 0.00 H new ATOM 67 N ARG A 7 6.964 13.312 -0.071 1.00 0.00 N ATOM 68 CA ARG A 7 8.159 13.947 0.488 1.00 0.00 C ATOM 69 C ARG A 7 9.306 12.966 0.690 1.00 0.00 C ATOM 70 O ARG A 7 10.424 13.378 0.990 1.00 0.00 O ATOM 71 CB ARG A 7 7.817 14.629 1.822 1.00 0.00 C ATOM 72 CG ARG A 7 8.539 15.969 2.013 1.00 0.00 C ATOM 73 CD ARG A 7 7.883 17.130 1.255 1.00 0.00 C ATOM 74 NE ARG A 7 6.572 17.466 1.835 1.00 0.00 N ATOM 75 CZ ARG A 7 5.975 18.658 1.875 1.00 0.00 C ATOM 76 NH1 ARG A 7 6.461 19.691 1.192 1.00 0.00 N ATOM 77 NH2 ARG A 7 4.871 18.818 2.581 1.00 0.00 N ATOM 0 H ARG A 7 6.228 13.131 0.612 1.00 0.00 H new ATOM 0 HA ARG A 7 8.493 14.689 -0.237 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.741 14.792 1.875 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.079 13.961 2.643 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.568 16.209 3.076 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.572 15.867 1.682 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.534 18.004 1.288 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.762 16.862 0.206 1.00 0.00 H new ATOM 0 HE ARG A 7 6.058 16.693 2.258 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.303 19.578 0.627 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.992 20.596 1.234 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.476 18.031 3.095 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.413 19.729 2.613 1.00 0.00 H new ATOM 91 N CYS A 8 9.051 11.679 0.513 1.00 0.00 N ATOM 92 CA CYS A 8 9.973 10.593 0.820 1.00 0.00 C ATOM 93 C CYS A 8 10.208 9.729 -0.426 1.00 0.00 C ATOM 94 O CYS A 8 11.284 9.152 -0.585 1.00 0.00 O ATOM 95 CB CYS A 8 9.446 9.841 2.041 1.00 0.00 C ATOM 96 SG CYS A 8 10.697 8.949 3.003 1.00 0.00 S ATOM 0 H CYS A 8 8.162 11.348 0.137 1.00 0.00 H new ATOM 0 HA CYS A 8 10.962 10.965 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.947 10.553 2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.690 9.129 1.710 1.00 0.00 H new ATOM 101 N ALA A 9 9.312 9.817 -1.416 1.00 0.00 N ATOM 102 CA ALA A 9 9.544 9.455 -2.810 1.00 0.00 C ATOM 103 C ALA A 9 10.711 10.247 -3.433 1.00 0.00 C ATOM 104 O ALA A 9 11.110 9.964 -4.563 1.00 0.00 O ATOM 105 CB ALA A 9 8.257 9.676 -3.602 1.00 0.00 C ATOM 0 H ALA A 9 8.364 10.158 -1.255 1.00 0.00 H new ATOM 0 HA ALA A 9 9.828 8.403 -2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.421 9.408 -4.646 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.464 9.054 -3.188 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.966 10.725 -3.538 1.00 0.00 H new ATOM 111 N TRP A 10 11.292 11.197 -2.691 1.00 0.00 N ATOM 112 CA TRP A 10 12.625 11.748 -2.891 1.00 0.00 C ATOM 113 C TRP A 10 13.651 10.652 -3.177 1.00 0.00 C ATOM 114 O TRP A 10 14.542 10.862 -3.996 1.00 0.00 O ATOM 115 CB TRP A 10 13.023 12.517 -1.623 1.00 0.00 C ATOM 116 CG TRP A 10 12.955 13.997 -1.772 1.00 0.00 C ATOM 117 CD1 TRP A 10 11.853 14.764 -1.627 1.00 0.00 C ATOM 118 CD2 TRP A 10 14.024 14.898 -2.172 1.00 0.00 C ATOM 119 NE1 TRP A 10 12.173 16.080 -1.896 1.00 0.00 N ATOM 120 CE2 TRP A 10 13.486 16.209 -2.294 1.00 0.00 C ATOM 121 CE3 TRP A 10 15.396 14.733 -2.456 1.00 0.00 C ATOM 122 CZ2 TRP A 10 14.265 17.293 -2.717 1.00 0.00 C ATOM 123 CZ3 TRP A 10 16.190 15.817 -2.873 1.00 0.00 C ATOM 124 CH2 TRP A 10 15.624 17.095 -3.014 1.00 0.00 C ATOM 0 H TRP A 10 10.815 11.620 -1.895 1.00 0.00 H new ATOM 0 HA TRP A 10 12.608 12.411 -3.756 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.370 12.213 -0.805 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.038 12.236 -1.342 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.875 14.404 -1.345 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.520 16.859 -1.811 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.845 13.756 -2.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.824 18.274 -2.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.238 15.666 -3.085 1.00 0.00 H new ATOM 0 HH2 TRP A 10 16.231 17.923 -3.350 1.00 0.00 H new ATOM 135 N GLU A 11 13.526 9.493 -2.529 1.00 0.00 N ATOM 136 CA GLU A 11 14.252 8.287 -2.924 1.00 0.00 C ATOM 137 C GLU A 11 13.360 7.059 -3.028 1.00 0.00 C ATOM 138 O GLU A 11 13.670 6.116 -3.753 1.00 0.00 O ATOM 139 CB GLU A 11 15.436 8.073 -1.963 1.00 0.00 C ATOM 140 CG GLU A 11 16.216 6.764 -2.188 1.00 0.00 C ATOM 141 CD GLU A 11 17.423 6.584 -1.269 1.00 0.00 C ATOM 142 OE1 GLU A 11 17.854 7.539 -0.587 1.00 0.00 O ATOM 143 OE2 GLU A 11 17.954 5.447 -1.208 1.00 0.00 O ATOM 0 H GLU A 11 12.920 9.365 -1.718 1.00 0.00 H new ATOM 0 HA GLU A 11 14.636 8.435 -3.933 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.124 8.912 -2.063 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.063 8.087 -0.939 1.00 0.00 H new ATOM 0 HG2 GLU A 11 15.538 5.922 -2.047 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.555 6.730 -3.224 1.00 0.00 H new ATOM 150 N CYS A 12 12.213 7.109 -2.362 1.00 0.00 N ATOM 151 CA CYS A 12 11.437 5.950 -1.954 1.00 0.00 C ATOM 152 C CYS A 12 12.438 4.982 -1.307 1.00 0.00 C ATOM 153 O CYS A 12 12.638 3.844 -1.714 1.00 0.00 O ATOM 154 CB CYS A 12 10.601 5.477 -3.151 1.00 0.00 C ATOM 155 SG CYS A 12 10.033 3.753 -3.292 1.00 0.00 S ATOM 0 H CYS A 12 11.784 7.991 -2.082 1.00 0.00 H new ATOM 0 HA CYS A 12 10.674 6.118 -1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.712 6.107 -3.186 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.181 5.694 -4.048 1.00 0.00 H new HETATM 160 N NH2 A 13 13.129 5.455 -0.280 1.00 0.00 N TER 163 NH2 A 13