USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.33 F(o=-1,f=-0.33) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 0:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.230 1.937 -0.129 1.00 0.00 N ATOM 2 CA GLY A 1 -6.874 2.657 -1.372 1.00 0.00 C ATOM 3 C GLY A 1 -5.850 1.869 -2.116 1.00 0.00 C ATOM 4 O GLY A 1 -6.100 0.738 -2.528 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.944 2.482 0.395 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.615 1.001 -0.368 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.381 1.822 0.461 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.760 2.801 -1.990 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.487 3.648 -1.135 1.00 0.00 H new ATOM 10 N ARG A 2 -4.653 2.453 -2.301 1.00 0.00 N ATOM 11 CA ARG A 2 -3.518 1.812 -2.880 1.00 0.00 C ATOM 12 C ARG A 2 -2.500 2.482 -2.027 1.00 0.00 C ATOM 13 O ARG A 2 -2.791 3.552 -1.486 1.00 0.00 O ATOM 14 CB ARG A 2 -3.234 2.184 -4.359 1.00 0.00 C ATOM 15 CG ARG A 2 -4.300 1.686 -5.354 1.00 0.00 C ATOM 16 CD ARG A 2 -4.338 0.157 -5.489 1.00 0.00 C ATOM 17 NE ARG A 2 -5.415 -0.228 -6.461 1.00 0.00 N ATOM 18 CZ ARG A 2 -5.210 -0.381 -7.807 1.00 0.00 C ATOM 19 NH1 ARG A 2 -3.980 -0.192 -8.367 1.00 0.00 N ATOM 20 NH2 ARG A 2 -6.263 -0.727 -8.605 1.00 0.00 N ATOM 0 H ARG A 2 -4.470 3.420 -2.033 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.586 0.724 -2.905 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.156 3.268 -4.440 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.266 1.773 -4.645 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.280 2.040 -5.033 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.107 2.125 -6.333 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.372 -0.213 -5.833 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.528 -0.301 -4.518 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.355 -0.385 -6.098 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.187 0.069 -7.781 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.853 -0.312 -9.372 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.187 -0.868 -8.197 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.125 -0.844 -9.609 1.00 0.00 H new ATOM 34 N CYS A 3 -1.313 1.882 -1.866 1.00 0.00 N ATOM 35 CA CYS A 3 -0.268 2.484 -1.098 1.00 0.00 C ATOM 36 C CYS A 3 0.942 1.858 -1.712 1.00 0.00 C ATOM 37 O CYS A 3 1.056 0.633 -1.730 1.00 0.00 O ATOM 38 CB CYS A 3 -0.375 2.170 0.418 1.00 0.00 C ATOM 39 SG CYS A 3 0.629 3.269 1.461 1.00 0.00 S ATOM 0 H CYS A 3 -1.073 0.976 -2.268 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.278 3.574 -1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.419 2.246 0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.067 1.139 0.590 1.00 0.00 H new ATOM 44 N CYS A 4 1.838 2.683 -2.287 1.00 0.00 N ATOM 45 CA CYS A 4 2.891 2.205 -3.141 1.00 0.00 C ATOM 46 C CYS A 4 4.065 3.101 -2.908 1.00 0.00 C ATOM 47 O CYS A 4 4.451 3.868 -3.788 1.00 0.00 O ATOM 48 CB CYS A 4 2.540 2.334 -4.648 1.00 0.00 C ATOM 49 SG CYS A 4 1.175 1.251 -5.145 1.00 0.00 S ATOM 0 H CYS A 4 1.834 3.695 -2.160 1.00 0.00 H new ATOM 0 HA CYS A 4 3.070 1.154 -2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.276 3.368 -4.868 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.422 2.097 -5.244 1.00 0.00 H new ATOM 54 N HIS A 5 4.671 3.049 -1.711 1.00 0.00 N ATOM 55 CA HIS A 5 5.889 3.750 -1.437 1.00 0.00 C ATOM 56 C HIS A 5 6.339 3.002 -0.220 1.00 0.00 C ATOM 57 O HIS A 5 5.477 2.345 0.365 1.00 0.00 O ATOM 58 CB HIS A 5 5.714 5.260 -1.125 1.00 0.00 C ATOM 59 CG HIS A 5 4.536 5.586 -0.241 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.370 5.413 1.089 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 3.396 6.182 -0.711 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 3.140 5.914 1.415 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 2.571 6.373 0.310 1.00 0.00 N flip ATOM 0 H HIS A 5 4.313 2.514 -0.920 1.00 0.00 H new ATOM 0 HA HIS A 5 6.573 3.766 -2.285 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.623 5.627 -0.647 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.607 5.802 -2.065 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.202 6.451 -1.739 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.707 5.932 2.404 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.648 6.804 0.254 1.00 0.00 H new ATOM 71 N PRO A 6 7.596 3.009 0.231 1.00 0.00 N ATOM 72 CA PRO A 6 8.041 2.079 1.266 1.00 0.00 C ATOM 73 C PRO A 6 7.461 2.386 2.619 1.00 0.00 C ATOM 74 O PRO A 6 7.486 1.524 3.494 1.00 0.00 O ATOM 75 CB PRO A 6 9.564 2.259 1.307 1.00 0.00 C ATOM 76 CG PRO A 6 9.923 2.635 -0.131 1.00 0.00 C ATOM 77 CD PRO A 6 8.731 3.490 -0.569 1.00 0.00 C ATOM 0 HA PRO A 6 7.720 1.063 1.035 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.856 3.039 2.010 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.067 1.344 1.619 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.859 3.191 -0.181 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.041 1.754 -0.761 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.919 4.549 -0.389 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.537 3.377 -1.636 1.00 0.00 H new ATOM 85 N ALA A 7 6.935 3.614 2.812 1.00 0.00 N ATOM 86 CA ALA A 7 6.438 4.083 4.085 1.00 0.00 C ATOM 87 C ALA A 7 5.085 3.494 4.385 1.00 0.00 C ATOM 88 O ALA A 7 4.531 3.720 5.457 1.00 0.00 O ATOM 89 CB ALA A 7 6.311 5.618 4.148 1.00 0.00 C ATOM 0 H ALA A 7 6.851 4.304 2.065 1.00 0.00 H new ATOM 0 HA ALA A 7 7.172 3.760 4.824 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.933 5.912 5.127 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.289 6.071 3.985 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.621 5.958 3.376 1.00 0.00 H new ATOM 95 N CYS A 8 4.536 2.695 3.445 1.00 0.00 N ATOM 96 CA CYS A 8 3.325 1.946 3.653 1.00 0.00 C ATOM 97 C CYS A 8 3.599 0.789 4.569 1.00 0.00 C ATOM 98 O CYS A 8 2.708 0.318 5.274 1.00 0.00 O ATOM 99 CB CYS A 8 2.784 1.353 2.339 1.00 0.00 C ATOM 100 SG CYS A 8 2.508 2.638 1.098 1.00 0.00 S ATOM 0 H CYS A 8 4.942 2.566 2.518 1.00 0.00 H new ATOM 0 HA CYS A 8 2.594 2.636 4.074 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.490 0.618 1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.850 0.827 2.533 1.00 0.00 H new ATOM 105 N GLY A 9 4.852 0.279 4.571 1.00 0.00 N ATOM 106 CA GLY A 9 5.254 -0.791 5.449 1.00 0.00 C ATOM 107 C GLY A 9 4.564 -2.059 5.048 1.00 0.00 C ATOM 108 O GLY A 9 4.782 -2.570 3.951 1.00 0.00 O ATOM 0 H GLY A 9 5.595 0.612 3.957 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.335 -0.924 5.405 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.006 -0.541 6.480 1.00 0.00 H new ATOM 112 N LYS A 10 3.669 -2.569 5.926 1.00 0.00 N ATOM 113 CA LYS A 10 2.994 -3.832 5.744 1.00 0.00 C ATOM 114 C LYS A 10 1.629 -3.602 5.177 1.00 0.00 C ATOM 115 O LYS A 10 0.807 -4.511 5.091 1.00 0.00 O ATOM 116 CB LYS A 10 2.823 -4.600 7.076 1.00 0.00 C ATOM 117 CG LYS A 10 4.145 -4.826 7.827 1.00 0.00 C ATOM 118 CD LYS A 10 3.949 -5.566 9.161 1.00 0.00 C ATOM 119 CE LYS A 10 5.253 -5.714 9.957 1.00 0.00 C ATOM 120 NZ LYS A 10 5.015 -6.396 11.250 1.00 0.00 N ATOM 0 H LYS A 10 3.406 -2.091 6.788 1.00 0.00 H new ATOM 0 HA LYS A 10 3.611 -4.424 5.068 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.138 -4.047 7.720 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.360 -5.566 6.873 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.824 -5.398 7.195 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.620 -3.863 8.016 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.219 -5.028 9.766 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.534 -6.555 8.965 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.977 -6.280 9.372 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.687 -4.730 10.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.913 -6.483 11.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.341 -5.842 11.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.623 -7.343 11.076 1.00 0.00 H new ATOM 134 N TYR A 11 1.381 -2.354 4.761 1.00 0.00 N ATOM 135 CA TYR A 11 0.130 -1.930 4.178 1.00 0.00 C ATOM 136 C TYR A 11 0.432 -1.544 2.764 1.00 0.00 C ATOM 137 O TYR A 11 -0.256 -0.719 2.170 1.00 0.00 O ATOM 138 CB TYR A 11 -0.496 -0.700 4.885 1.00 0.00 C ATOM 139 CG TYR A 11 -0.714 -0.978 6.352 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.528 -2.045 6.773 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.111 -0.163 7.325 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.736 -2.290 8.137 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.318 -0.401 8.689 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.135 -1.466 9.097 1.00 0.00 C ATOM 145 OH TYR A 11 -1.357 -1.714 10.470 1.00 0.00 O ATOM 0 H TYR A 11 2.069 -1.604 4.828 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.586 -2.746 4.270 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.158 0.164 4.767 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.446 -0.448 4.413 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.997 -2.682 6.038 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.520 0.657 7.017 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.360 -3.115 8.448 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.151 0.234 9.426 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.868 -1.054 11.005 1.00 0.00 H new ATOM 155 N TYR A 12 1.493 -2.146 2.186 1.00 0.00 N ATOM 156 CA TYR A 12 1.933 -1.908 0.832 1.00 0.00 C ATOM 157 C TYR A 12 0.931 -2.610 -0.036 1.00 0.00 C ATOM 158 O TYR A 12 0.553 -3.740 0.264 1.00 0.00 O ATOM 159 CB TYR A 12 3.348 -2.507 0.600 1.00 0.00 C ATOM 160 CG TYR A 12 4.091 -1.829 -0.520 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.795 -2.093 -1.869 1.00 0.00 C ATOM 162 CD2 TYR A 12 5.143 -0.947 -0.217 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.523 -1.473 -2.894 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.877 -0.339 -1.238 1.00 0.00 C ATOM 165 CZ TYR A 12 5.559 -0.583 -2.576 1.00 0.00 C ATOM 166 OH TYR A 12 6.297 0.080 -3.578 1.00 0.00 O ATOM 0 H TYR A 12 2.071 -2.827 2.679 1.00 0.00 H new ATOM 0 HA TYR A 12 1.998 -0.842 0.612 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.929 -2.423 1.519 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.256 -3.570 0.378 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.999 -2.780 -2.118 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.386 -0.738 0.814 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.286 -1.680 -3.927 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.694 0.323 -0.992 1.00 0.00 H new ATOM 0 HH TYR A 12 6.971 0.656 -3.161 1.00 0.00 H new ATOM 176 N SER A 13 0.412 -1.957 -1.091 1.00 0.00 N ATOM 177 CA SER A 13 -0.646 -2.545 -1.866 1.00 0.00 C ATOM 178 C SER A 13 -0.765 -1.711 -3.095 1.00 0.00 C ATOM 179 O SER A 13 -1.311 -0.610 -3.059 1.00 0.00 O ATOM 180 CB SER A 13 -2.015 -2.540 -1.142 1.00 0.00 C ATOM 181 OG SER A 13 -2.035 -3.552 -0.141 1.00 0.00 O ATOM 0 H SER A 13 0.716 -1.036 -1.407 1.00 0.00 H new ATOM 0 HA SER A 13 -0.401 -3.589 -2.061 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.194 -1.565 -0.690 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.817 -2.710 -1.860 1.00 0.00 H new ATOM 0 HG SER A 13 -1.175 -4.022 -0.134 1.00 0.00 H new ATOM 187 N CYS A 14 -0.263 -2.230 -4.228 1.00 0.00 N ATOM 188 CA CYS A 14 -0.448 -1.614 -5.519 1.00 0.00 C ATOM 189 C CYS A 14 -1.412 -2.513 -6.304 1.00 0.00 C ATOM 190 O CYS A 14 -1.144 -2.892 -7.447 1.00 0.00 O ATOM 191 CB CYS A 14 0.865 -1.493 -6.322 1.00 0.00 C ATOM 192 SG CYS A 14 2.097 -0.531 -5.404 1.00 0.00 S ATOM 0 H CYS A 14 0.282 -3.092 -4.257 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.827 -0.603 -5.371 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.259 -2.487 -6.535 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.667 -1.016 -7.282 1.00 0.00 H new HETATM 197 N NH2 A 15 -2.555 -2.876 -5.654 1.00 0.00 N TER 200 NH2 A 15