USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 94 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 10 LYS NZ :NH3+ -179:sc= 0.118 (180deg=0.117) USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -102:sc= 0.0173 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0684 X(o=-0.068,f=-0.0041) USER MOD Single : A 12 TYR OH : rot -34:sc= 1.23 USER MOD Single : A 13 SER OG : rot -58:sc= 2.15 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.778 4.316 -2.947 1.00 0.00 N ATOM 2 CA GLY A 1 -6.450 4.523 -2.327 1.00 0.00 C ATOM 3 C GLY A 1 -5.816 3.202 -2.047 1.00 0.00 C ATOM 4 O GLY A 1 -6.468 2.255 -1.609 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.712 4.479 -3.972 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.095 3.341 -2.771 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.462 4.982 -2.534 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.815 5.109 -2.991 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.554 5.091 -1.402 1.00 0.00 H new ATOM 10 N ARG A 2 -4.495 3.102 -2.284 1.00 0.00 N ATOM 11 CA ARG A 2 -3.698 1.959 -1.964 1.00 0.00 C ATOM 12 C ARG A 2 -2.440 2.684 -1.639 1.00 0.00 C ATOM 13 O ARG A 2 -2.306 3.844 -2.036 1.00 0.00 O ATOM 14 CB ARG A 2 -3.458 0.977 -3.134 1.00 0.00 C ATOM 15 CG ARG A 2 -4.702 0.126 -3.438 1.00 0.00 C ATOM 16 CD ARG A 2 -4.510 -0.847 -4.603 1.00 0.00 C ATOM 17 NE ARG A 2 -5.773 -1.642 -4.752 1.00 0.00 N ATOM 18 CZ ARG A 2 -5.978 -2.504 -5.793 1.00 0.00 C ATOM 19 NH1 ARG A 2 -5.026 -2.677 -6.756 1.00 0.00 N ATOM 20 NH2 ARG A 2 -7.154 -3.195 -5.870 1.00 0.00 N ATOM 0 H ARG A 2 -3.959 3.853 -2.719 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.139 1.311 -1.206 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.176 1.537 -4.025 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.621 0.322 -2.891 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.973 -0.438 -2.545 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.538 0.788 -3.663 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.291 -0.303 -5.522 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.664 -1.507 -4.413 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.506 -1.536 -4.051 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.148 -2.160 -6.704 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.192 -3.324 -7.527 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.869 -3.065 -5.155 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.317 -3.841 -6.643 1.00 0.00 H new ATOM 34 N CYS A 3 -1.533 2.044 -0.884 1.00 0.00 N ATOM 35 CA CYS A 3 -0.334 2.647 -0.378 1.00 0.00 C ATOM 36 C CYS A 3 0.739 1.868 -1.064 1.00 0.00 C ATOM 37 O CYS A 3 0.861 0.667 -0.835 1.00 0.00 O ATOM 38 CB CYS A 3 -0.231 2.429 1.148 1.00 0.00 C ATOM 39 SG CYS A 3 1.129 3.299 1.970 1.00 0.00 S ATOM 0 H CYS A 3 -1.636 1.066 -0.613 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.284 3.722 -0.552 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.169 2.742 1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.124 1.361 1.338 1.00 0.00 H new ATOM 44 N CYS A 4 1.504 2.510 -1.967 1.00 0.00 N ATOM 45 CA CYS A 4 2.398 1.789 -2.840 1.00 0.00 C ATOM 46 C CYS A 4 3.663 2.582 -2.954 1.00 0.00 C ATOM 47 O CYS A 4 4.401 2.468 -3.933 1.00 0.00 O ATOM 48 CB CYS A 4 1.827 1.587 -4.265 1.00 0.00 C ATOM 49 SG CYS A 4 0.228 0.719 -4.232 1.00 0.00 S ATOM 0 H CYS A 4 1.508 3.522 -2.097 1.00 0.00 H new ATOM 0 HA CYS A 4 2.556 0.800 -2.410 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.705 2.556 -4.749 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.538 1.018 -4.865 1.00 0.00 H new ATOM 54 N HIS A 5 3.961 3.382 -1.919 1.00 0.00 N ATOM 55 CA HIS A 5 5.098 4.254 -1.872 1.00 0.00 C ATOM 56 C HIS A 5 5.734 3.837 -0.577 1.00 0.00 C ATOM 57 O HIS A 5 5.019 3.213 0.215 1.00 0.00 O ATOM 58 CB HIS A 5 4.672 5.745 -1.836 1.00 0.00 C ATOM 59 CG HIS A 5 3.610 6.047 -0.808 1.00 0.00 C ATOM 60 ND1 HIS A 5 2.283 6.188 -1.123 1.00 0.00 N ATOM 61 CD2 HIS A 5 3.718 6.195 0.533 1.00 0.00 C ATOM 62 CE1 HIS A 5 1.611 6.424 -0.005 1.00 0.00 C ATOM 63 NE2 HIS A 5 2.459 6.429 1.014 1.00 0.00 N ATOM 0 H HIS A 5 3.387 3.426 -1.077 1.00 0.00 H new ATOM 0 HA HIS A 5 5.753 4.177 -2.740 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.549 6.359 -1.631 1.00 0.00 H new ATOM 0 HB3 HIS A 5 4.304 6.033 -2.821 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.627 6.139 1.114 1.00 0.00 H new ATOM 0 HE1 HIS A 5 0.545 6.586 0.064 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.214 6.582 1.992 1.00 0.00 H new ATOM 71 N PRO A 6 7.019 4.103 -0.312 1.00 0.00 N ATOM 72 CA PRO A 6 7.702 3.619 0.876 1.00 0.00 C ATOM 73 C PRO A 6 7.248 4.377 2.100 1.00 0.00 C ATOM 74 O PRO A 6 7.816 5.413 2.444 1.00 0.00 O ATOM 75 CB PRO A 6 9.198 3.840 0.591 1.00 0.00 C ATOM 76 CG PRO A 6 9.234 4.948 -0.465 1.00 0.00 C ATOM 77 CD PRO A 6 7.960 4.689 -1.273 1.00 0.00 C ATOM 0 HA PRO A 6 7.486 2.571 1.081 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.733 4.136 1.493 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.670 2.928 0.225 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.231 5.939 -0.011 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.127 4.885 -1.087 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.567 5.612 -1.699 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.150 4.010 -2.105 1.00 0.00 H new ATOM 85 N ALA A 7 6.220 3.838 2.765 1.00 0.00 N ATOM 86 CA ALA A 7 5.706 4.315 4.011 1.00 0.00 C ATOM 87 C ALA A 7 5.134 3.064 4.567 1.00 0.00 C ATOM 88 O ALA A 7 5.476 2.619 5.659 1.00 0.00 O ATOM 89 CB ALA A 7 4.576 5.356 3.860 1.00 0.00 C ATOM 0 H ALA A 7 5.716 3.023 2.417 1.00 0.00 H new ATOM 0 HA ALA A 7 6.466 4.819 4.607 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.237 5.671 4.847 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.949 6.221 3.311 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.743 4.912 3.315 1.00 0.00 H new ATOM 95 N CYS A 8 4.260 2.431 3.770 1.00 0.00 N ATOM 96 CA CYS A 8 3.670 1.178 4.127 1.00 0.00 C ATOM 97 C CYS A 8 4.645 0.108 3.754 1.00 0.00 C ATOM 98 O CYS A 8 4.933 -0.079 2.578 1.00 0.00 O ATOM 99 CB CYS A 8 2.363 0.943 3.353 1.00 0.00 C ATOM 100 SG CYS A 8 1.192 2.284 3.718 1.00 0.00 S ATOM 0 H CYS A 8 3.957 2.791 2.865 1.00 0.00 H new ATOM 0 HA CYS A 8 3.442 1.170 5.193 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.564 0.903 2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.930 -0.018 3.632 1.00 0.00 H new ATOM 105 N GLY A 9 5.193 -0.610 4.750 1.00 0.00 N ATOM 106 CA GLY A 9 5.982 -1.795 4.496 1.00 0.00 C ATOM 107 C GLY A 9 5.011 -2.927 4.462 1.00 0.00 C ATOM 108 O GLY A 9 4.880 -3.645 3.473 1.00 0.00 O ATOM 0 H GLY A 9 5.094 -0.376 5.738 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.520 -1.712 3.552 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.729 -1.943 5.276 1.00 0.00 H new ATOM 112 N LYS A 10 4.248 -3.072 5.561 1.00 0.00 N ATOM 113 CA LYS A 10 3.087 -3.913 5.593 1.00 0.00 C ATOM 114 C LYS A 10 1.989 -2.980 5.187 1.00 0.00 C ATOM 115 O LYS A 10 2.077 -1.779 5.449 1.00 0.00 O ATOM 116 CB LYS A 10 2.824 -4.583 6.967 1.00 0.00 C ATOM 117 CG LYS A 10 2.820 -3.638 8.185 1.00 0.00 C ATOM 118 CD LYS A 10 2.983 -4.370 9.534 1.00 0.00 C ATOM 119 CE LYS A 10 1.856 -5.347 9.908 1.00 0.00 C ATOM 120 NZ LYS A 10 0.554 -4.653 10.002 1.00 0.00 N ATOM 0 H LYS A 10 4.439 -2.598 6.444 1.00 0.00 H new ATOM 0 HA LYS A 10 3.191 -4.776 4.936 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.861 -5.092 6.923 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.583 -5.349 7.128 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.626 -2.913 8.075 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.886 -3.077 8.196 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.924 -4.921 9.515 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.067 -3.623 10.323 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.796 -6.139 9.162 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.086 -5.824 10.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.184 -5.334 10.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.612 -3.902 10.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.317 -4.233 9.080 1.00 0.00 H new ATOM 134 N TYR A 11 0.984 -3.520 4.465 1.00 0.00 N ATOM 135 CA TYR A 11 -0.092 -2.792 3.823 1.00 0.00 C ATOM 136 C TYR A 11 0.400 -2.099 2.584 1.00 0.00 C ATOM 137 O TYR A 11 -0.271 -1.201 2.073 1.00 0.00 O ATOM 138 CB TYR A 11 -0.878 -1.768 4.689 1.00 0.00 C ATOM 139 CG TYR A 11 -1.348 -2.381 5.978 1.00 0.00 C ATOM 140 CD1 TYR A 11 -2.237 -3.470 5.982 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.912 -1.855 7.207 1.00 0.00 C ATOM 142 CE1 TYR A 11 -2.677 -4.028 7.188 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.355 -2.403 8.414 1.00 0.00 C ATOM 144 CZ TYR A 11 -2.236 -3.494 8.407 1.00 0.00 C ATOM 145 OH TYR A 11 -2.659 -4.042 9.636 1.00 0.00 O ATOM 0 H TYR A 11 0.913 -4.527 4.317 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.812 -3.580 3.599 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.243 -0.909 4.904 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.736 -1.398 4.127 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.584 -3.880 5.045 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.228 -1.019 7.218 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.355 -4.869 7.179 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.019 -1.986 9.352 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.251 -3.544 10.374 1.00 0.00 H new ATOM 155 N TYR A 12 1.568 -2.528 2.040 1.00 0.00 N ATOM 156 CA TYR A 12 2.087 -2.087 0.764 1.00 0.00 C ATOM 157 C TYR A 12 1.206 -2.752 -0.257 1.00 0.00 C ATOM 158 O TYR A 12 1.327 -3.942 -0.538 1.00 0.00 O ATOM 159 CB TYR A 12 3.567 -2.500 0.538 1.00 0.00 C ATOM 160 CG TYR A 12 4.126 -1.880 -0.716 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.708 -0.603 -0.690 1.00 0.00 C ATOM 162 CD2 TYR A 12 4.041 -2.562 -1.942 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.192 -0.018 -1.862 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.485 -1.961 -3.125 1.00 0.00 C ATOM 165 CZ TYR A 12 5.042 -0.675 -3.090 1.00 0.00 C ATOM 166 OH TYR A 12 5.376 -0.021 -4.298 1.00 0.00 O ATOM 0 H TYR A 12 2.172 -3.206 2.505 1.00 0.00 H new ATOM 0 HA TYR A 12 2.078 -0.999 0.702 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.167 -2.194 1.395 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.637 -3.586 0.471 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.782 -0.068 0.245 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.629 -3.560 -1.971 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.683 0.943 -1.822 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.399 -2.487 -4.064 1.00 0.00 H new ATOM 0 HH TYR A 12 5.175 0.935 -4.219 1.00 0.00 H new ATOM 176 N SER A 13 0.226 -1.998 -0.783 1.00 0.00 N ATOM 177 CA SER A 13 -1.033 -2.575 -1.184 1.00 0.00 C ATOM 178 C SER A 13 -1.069 -2.767 -2.661 1.00 0.00 C ATOM 179 O SER A 13 -2.060 -3.206 -3.240 1.00 0.00 O ATOM 180 CB SER A 13 -2.240 -1.750 -0.663 1.00 0.00 C ATOM 181 OG SER A 13 -1.806 -0.586 0.045 1.00 0.00 O ATOM 0 H SER A 13 0.297 -0.992 -0.933 1.00 0.00 H new ATOM 0 HA SER A 13 -1.120 -3.558 -0.722 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.870 -1.454 -1.502 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.852 -2.370 -0.008 1.00 0.00 H new ATOM 0 HG SER A 13 -1.236 -0.853 0.796 1.00 0.00 H new ATOM 187 N CYS A 14 0.088 -2.495 -3.274 1.00 0.00 N ATOM 188 CA CYS A 14 0.382 -2.906 -4.621 1.00 0.00 C ATOM 189 C CYS A 14 1.170 -4.231 -4.583 1.00 0.00 C ATOM 190 O CYS A 14 1.496 -4.747 -5.656 1.00 0.00 O ATOM 191 CB CYS A 14 1.219 -1.886 -5.431 1.00 0.00 C ATOM 192 SG CYS A 14 0.271 -0.408 -5.911 1.00 0.00 S ATOM 0 H CYS A 14 0.846 -1.976 -2.830 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.583 -3.003 -5.119 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.082 -1.581 -4.839 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.604 -2.371 -6.328 1.00 0.00 H new HETATM 197 N NH2 A 15 1.483 -4.797 -3.380 1.00 0.00 N TER 200 NH2 A 15