USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 89 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 SER N :NH3+ -145:sc=0.000906 (180deg=0) USER MOD Single : A 1 SER OG : rot 56:sc= 0.283 USER MOD Single : A 3 HIS : no HD1:sc= -0.0561 X(o=-0.056,f=-0.0023) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.888 1.185 -9.116 1.00 0.00 N ATOM 2 CA SER A 1 -6.419 0.704 -7.804 1.00 0.00 C ATOM 3 C SER A 1 -4.892 0.646 -7.754 1.00 0.00 C ATOM 4 O SER A 1 -4.313 -0.441 -7.716 1.00 0.00 O ATOM 5 CB SER A 1 -7.061 -0.649 -7.469 1.00 0.00 C ATOM 6 OG SER A 1 -6.744 -1.609 -8.456 1.00 0.00 O ATOM 0 H1 SER A 1 -7.746 1.759 -8.989 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.146 1.764 -9.559 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.104 0.372 -9.727 1.00 0.00 H new ATOM 0 HA SER A 1 -6.733 1.414 -7.039 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.712 -0.992 -6.495 1.00 0.00 H new ATOM 0 HB3 SER A 1 -8.143 -0.536 -7.398 1.00 0.00 H new ATOM 0 HG SER A 1 -5.770 -1.676 -8.547 1.00 0.00 H new ATOM 14 N CYS A 2 -4.252 1.824 -7.775 1.00 0.00 N ATOM 15 CA CYS A 2 -2.802 1.961 -7.762 1.00 0.00 C ATOM 16 C CYS A 2 -2.261 2.240 -6.361 1.00 0.00 C ATOM 17 O CYS A 2 -2.968 2.722 -5.478 1.00 0.00 O ATOM 18 CB CYS A 2 -2.326 3.006 -8.777 1.00 0.00 C ATOM 19 SG CYS A 2 -2.033 2.484 -10.496 1.00 0.00 S ATOM 0 H CYS A 2 -4.742 2.718 -7.802 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.389 1.000 -8.069 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.064 3.808 -8.796 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.398 3.435 -8.399 1.00 0.00 H new ATOM 24 N HIS A 3 -0.984 1.889 -6.192 1.00 0.00 N ATOM 25 CA HIS A 3 -0.245 1.851 -4.945 1.00 0.00 C ATOM 26 C HIS A 3 1.243 1.898 -5.296 1.00 0.00 C ATOM 27 O HIS A 3 1.618 1.611 -6.434 1.00 0.00 O ATOM 28 CB HIS A 3 -0.585 0.552 -4.199 1.00 0.00 C ATOM 29 CG HIS A 3 -0.341 -0.690 -5.024 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.355 -1.275 -5.785 1.00 0.00 N ATOM 31 CD2 HIS A 3 0.820 -1.390 -5.224 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.760 -2.286 -6.425 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.543 -2.397 -6.124 1.00 0.00 N ATOM 0 H HIS A 3 -0.406 1.605 -6.983 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.503 2.692 -4.301 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.010 0.498 -3.288 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.631 0.579 -3.895 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.775 -1.190 -4.762 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.273 -2.944 -7.111 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.198 -3.089 -6.488 1.00 0.00 H new ATOM 41 N PHE A 4 2.102 2.240 -4.331 1.00 0.00 N ATOM 42 CA PHE A 4 3.537 2.203 -4.566 1.00 0.00 C ATOM 43 C PHE A 4 4.009 0.749 -4.590 1.00 0.00 C ATOM 44 O PHE A 4 3.794 0.013 -3.628 1.00 0.00 O ATOM 45 CB PHE A 4 4.300 3.015 -3.517 1.00 0.00 C ATOM 46 CG PHE A 4 5.791 3.034 -3.798 1.00 0.00 C ATOM 47 CD1 PHE A 4 6.285 3.811 -4.863 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.642 2.116 -3.153 1.00 0.00 C ATOM 49 CE1 PHE A 4 7.625 3.684 -5.268 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.981 1.989 -3.559 1.00 0.00 C ATOM 51 CZ PHE A 4 8.473 2.771 -4.618 1.00 0.00 C ATOM 0 H PHE A 4 1.828 2.540 -3.395 1.00 0.00 H new ATOM 0 HA PHE A 4 3.745 2.662 -5.532 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.920 4.036 -3.500 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.121 2.592 -2.528 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.633 4.506 -5.370 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.264 1.508 -2.344 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.003 4.288 -6.079 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.633 1.290 -3.057 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.501 2.670 -4.932 1.00 0.00 H new ATOM 61 N GLY A 5 4.648 0.352 -5.694 1.00 0.00 N ATOM 62 CA GLY A 5 5.182 -0.979 -5.922 1.00 0.00 C ATOM 63 C GLY A 5 6.586 -0.889 -6.525 1.00 0.00 C ATOM 64 O GLY A 5 7.169 0.195 -6.573 1.00 0.00 O ATOM 0 H GLY A 5 4.810 0.980 -6.481 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.216 -1.531 -4.983 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.525 -1.532 -6.593 1.00 0.00 H new ATOM 68 N PRO A 6 7.148 -2.020 -6.981 1.00 0.00 N ATOM 69 CA PRO A 6 8.512 -2.094 -7.486 1.00 0.00 C ATOM 70 C PRO A 6 8.702 -1.282 -8.771 1.00 0.00 C ATOM 71 O PRO A 6 9.753 -0.667 -8.944 1.00 0.00 O ATOM 72 CB PRO A 6 8.803 -3.586 -7.678 1.00 0.00 C ATOM 73 CG PRO A 6 7.419 -4.206 -7.863 1.00 0.00 C ATOM 74 CD PRO A 6 6.530 -3.336 -6.978 1.00 0.00 C ATOM 0 HA PRO A 6 9.218 -1.648 -6.786 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.439 -3.761 -8.546 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.318 -4.008 -6.815 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.101 -4.179 -8.905 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.400 -5.250 -7.551 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.512 -3.293 -7.366 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.469 -3.739 -5.967 1.00 0.00 H new ATOM 82 N LEU A 7 7.687 -1.237 -9.646 1.00 0.00 N ATOM 83 CA LEU A 7 7.713 -0.436 -10.865 1.00 0.00 C ATOM 84 C LEU A 7 6.944 0.862 -10.603 1.00 0.00 C ATOM 85 O LEU A 7 5.948 1.157 -11.262 1.00 0.00 O ATOM 86 CB LEU A 7 7.125 -1.221 -12.054 1.00 0.00 C ATOM 87 CG LEU A 7 7.961 -2.397 -12.594 1.00 0.00 C ATOM 88 CD1 LEU A 7 9.384 -1.980 -12.984 1.00 0.00 C ATOM 89 CD2 LEU A 7 8.005 -3.602 -11.651 1.00 0.00 C ATOM 0 H LEU A 7 6.821 -1.762 -9.521 1.00 0.00 H new ATOM 0 HA LEU A 7 8.742 -0.196 -11.133 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.150 -1.606 -11.757 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.956 -0.521 -12.872 1.00 0.00 H new ATOM 0 HG LEU A 7 7.436 -2.711 -13.496 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.928 -2.848 -13.358 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.339 -1.217 -13.761 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.898 -1.578 -12.111 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.611 -4.391 -12.097 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.442 -3.303 -10.698 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.993 -3.972 -11.486 1.00 0.00 H new ATOM 101 N GLY A 8 7.435 1.647 -9.637 1.00 0.00 N ATOM 102 CA GLY A 8 6.911 2.962 -9.309 1.00 0.00 C ATOM 103 C GLY A 8 5.477 2.880 -8.791 1.00 0.00 C ATOM 104 O GLY A 8 5.238 2.313 -7.729 1.00 0.00 O ATOM 0 H GLY A 8 8.225 1.372 -9.053 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.545 3.430 -8.556 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.944 3.599 -10.193 1.00 0.00 H new ATOM 108 N TRP A 9 4.531 3.459 -9.540 1.00 0.00 N ATOM 109 CA TRP A 9 3.123 3.530 -9.177 1.00 0.00 C ATOM 110 C TRP A 9 2.373 2.408 -9.899 1.00 0.00 C ATOM 111 O TRP A 9 1.978 2.561 -11.054 1.00 0.00 O ATOM 112 CB TRP A 9 2.602 4.930 -9.522 1.00 0.00 C ATOM 113 CG TRP A 9 1.240 5.279 -9.002 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.180 5.639 -9.759 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.783 5.356 -7.617 1.00 0.00 C ATOM 116 NE1 TRP A 9 -0.897 5.938 -8.951 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.581 5.770 -7.617 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.382 5.127 -6.359 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.321 5.921 -6.434 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.652 5.283 -5.166 1.00 0.00 C ATOM 121 CH2 TRP A 9 -0.700 5.666 -5.202 1.00 0.00 C ATOM 0 H TRP A 9 4.735 3.900 -10.437 1.00 0.00 H new ATOM 0 HA TRP A 9 2.968 3.382 -8.108 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.312 5.663 -9.140 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.591 5.033 -10.607 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.177 5.686 -10.838 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.808 6.243 -9.294 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.418 4.827 -6.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.355 6.230 -6.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.134 5.107 -4.216 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.259 5.764 -4.283 1.00 0.00 H new ATOM 132 N VAL A 10 2.216 1.267 -9.218 1.00 0.00 N ATOM 133 CA VAL A 10 1.722 0.017 -9.782 1.00 0.00 C ATOM 134 C VAL A 10 0.243 -0.149 -9.436 1.00 0.00 C ATOM 135 O VAL A 10 -0.137 0.083 -8.293 1.00 0.00 O ATOM 136 CB VAL A 10 2.550 -1.149 -9.208 1.00 0.00 C ATOM 137 CG1 VAL A 10 2.060 -2.504 -9.735 1.00 0.00 C ATOM 138 CG2 VAL A 10 4.033 -0.986 -9.564 1.00 0.00 C ATOM 0 H VAL A 10 2.439 1.192 -8.225 1.00 0.00 H new ATOM 0 HA VAL A 10 1.823 0.026 -10.867 1.00 0.00 H new ATOM 0 HB VAL A 10 2.424 -1.126 -8.126 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.668 -3.302 -9.308 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.018 -2.650 -9.450 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.145 -2.524 -10.821 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.600 -1.819 -9.150 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.148 -0.972 -10.648 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.406 -0.050 -9.148 1.00 0.00 H new ATOM 148 N CYS A 11 -0.571 -0.584 -10.409 1.00 0.00 N ATOM 149 CA CYS A 11 -1.970 -0.958 -10.211 1.00 0.00 C ATOM 150 C CYS A 11 -2.112 -2.473 -10.113 1.00 0.00 C ATOM 151 O CYS A 11 -1.363 -3.221 -10.741 1.00 0.00 O ATOM 152 CB CYS A 11 -2.863 -0.377 -11.317 1.00 0.00 C ATOM 153 SG CYS A 11 -3.583 1.271 -11.028 1.00 0.00 S ATOM 0 H CYS A 11 -0.263 -0.686 -11.376 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.307 -0.529 -9.267 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.278 -0.333 -12.235 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.680 -1.076 -11.493 1.00 0.00 H new ATOM 158 N LYS A 12 -3.091 -2.911 -9.309 1.00 0.00 N ATOM 159 CA LYS A 12 -3.365 -4.313 -9.040 1.00 0.00 C ATOM 160 C LYS A 12 -4.159 -4.904 -10.209 1.00 0.00 C ATOM 161 O LYS A 12 -5.367 -5.111 -10.119 1.00 0.00 O ATOM 162 CB LYS A 12 -4.103 -4.422 -7.694 1.00 0.00 C ATOM 163 CG LYS A 12 -4.328 -5.861 -7.204 1.00 0.00 C ATOM 164 CD LYS A 12 -3.014 -6.592 -6.900 1.00 0.00 C ATOM 165 CE LYS A 12 -3.297 -7.945 -6.241 1.00 0.00 C ATOM 166 NZ LYS A 12 -2.049 -8.669 -5.952 1.00 0.00 N ATOM 0 H LYS A 12 -3.724 -2.278 -8.820 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.444 -4.891 -8.956 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.536 -3.879 -6.938 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.070 -3.927 -7.783 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.946 -5.843 -6.306 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.882 -6.416 -7.961 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.451 -6.740 -7.821 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.395 -5.982 -6.242 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.854 -7.793 -5.317 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.926 -8.547 -6.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.272 -9.582 -5.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.530 -8.834 -6.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.461 -8.103 -5.307 1.00 0.00 H new HETATM 180 N NH2 A 13 -3.475 -5.169 -11.323 1.00 0.00 N TER 183 NH2 A 13