USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 hydrogens (0 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 7 SER OG : rot 179:sc= 0.696 USER MOD Set 1.2: A 9 TYR OH : rot 180:sc= -0.139 USER MOD Set 2.1: A 3 THR OG1 : rot 140:sc= -1.89! USER MOD Set 2.2: A 10 HIS : no HD1:sc= -9.91! C(o=-12!,f=-16!) USER MOD Single : A 1 CYS N :NH3+ 151:sc= -2.41! (180deg=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.571 -5.085 -3.365 1.00 0.00 N ATOM 2 CA CYS A 1 1.637 -3.598 -3.429 1.00 0.00 C ATOM 3 C CYS A 1 3.042 -3.138 -3.065 1.00 0.00 C ATOM 4 O CYS A 1 3.685 -2.421 -3.826 1.00 0.00 O ATOM 5 CB CYS A 1 0.608 -2.997 -2.460 1.00 0.00 C ATOM 6 SG CYS A 1 1.406 -2.549 -0.895 1.00 0.00 S ATOM 0 H1 CYS A 1 0.603 -5.379 -3.123 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.834 -5.484 -4.289 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.230 -5.431 -2.638 1.00 0.00 H new ATOM 0 HA CYS A 1 1.406 -3.261 -4.439 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.148 -2.116 -2.907 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.191 -3.715 -2.276 1.00 0.00 H new ATOM 13 N CYS A 2 3.504 -3.553 -1.894 1.00 0.00 N ATOM 14 CA CYS A 2 4.829 -3.181 -1.412 1.00 0.00 C ATOM 15 C CYS A 2 5.268 -4.157 -0.325 1.00 0.00 C ATOM 16 O CYS A 2 6.397 -4.649 -0.323 1.00 0.00 O ATOM 17 CB CYS A 2 4.782 -1.761 -0.831 1.00 0.00 C ATOM 18 SG CYS A 2 6.000 -0.700 -1.654 1.00 0.00 S ATOM 0 H CYS A 2 2.978 -4.151 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 2 5.538 -3.214 -2.239 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.783 -1.343 -0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.983 -1.793 0.240 1.00 0.00 H new ATOM 23 N THR A 3 4.349 -4.428 0.594 1.00 0.00 N ATOM 24 CA THR A 3 4.602 -5.343 1.701 1.00 0.00 C ATOM 25 C THR A 3 3.314 -6.055 2.074 1.00 0.00 C ATOM 26 O THR A 3 3.118 -7.235 1.783 1.00 0.00 O ATOM 27 CB THR A 3 5.085 -4.565 2.926 1.00 0.00 C ATOM 28 OG1 THR A 3 3.993 -3.822 3.471 1.00 0.00 O ATOM 29 CG2 THR A 3 6.212 -3.611 2.524 1.00 0.00 C ATOM 0 H THR A 3 3.413 -4.023 0.594 1.00 0.00 H new ATOM 0 HA THR A 3 5.362 -6.061 1.392 1.00 0.00 H new ATOM 0 HB THR A 3 5.462 -5.262 3.675 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.027 -3.860 4.450 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.552 -3.060 3.401 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.043 -4.183 2.110 1.00 0.00 H new ATOM 0 HG23 THR A 3 5.845 -2.910 1.774 1.00 0.00 H new ATOM 37 N ALA A 4 2.444 -5.299 2.721 1.00 0.00 N ATOM 38 CA ALA A 4 1.155 -5.792 3.155 1.00 0.00 C ATOM 39 C ALA A 4 0.193 -4.617 3.227 1.00 0.00 C ATOM 40 O ALA A 4 -0.822 -4.571 2.521 1.00 0.00 O ATOM 41 CB ALA A 4 1.277 -6.443 4.534 1.00 0.00 C ATOM 0 H ALA A 4 2.616 -4.322 2.960 1.00 0.00 H new ATOM 0 HA ALA A 4 0.788 -6.539 2.451 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.301 -6.810 4.851 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.979 -7.275 4.483 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.638 -5.708 5.253 1.00 0.00 H new ATOM 47 N LEU A 5 0.543 -3.659 4.079 1.00 0.00 N ATOM 48 CA LEU A 5 -0.272 -2.464 4.260 1.00 0.00 C ATOM 49 C LEU A 5 -0.876 -2.011 2.938 1.00 0.00 C ATOM 50 O LEU A 5 -0.171 -1.510 2.062 1.00 0.00 O ATOM 51 CB LEU A 5 0.574 -1.326 4.842 1.00 0.00 C ATOM 52 CG LEU A 5 1.631 -1.896 5.788 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.314 -0.751 6.538 1.00 0.00 C ATOM 54 CD2 LEU A 5 0.961 -2.834 6.795 1.00 0.00 C ATOM 0 H LEU A 5 1.385 -3.687 4.654 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.077 -2.712 4.951 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.055 -0.770 4.037 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.065 -0.623 5.377 1.00 0.00 H new ATOM 0 HG LEU A 5 2.373 -2.449 5.212 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.068 -1.157 7.213 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.790 -0.081 5.823 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.571 -0.199 7.114 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.714 -3.241 7.470 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.219 -2.280 7.370 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.472 -3.650 6.263 1.00 0.00 H new ATOM 66 N CYS A 6 -2.186 -2.177 2.805 1.00 0.00 N ATOM 67 CA CYS A 6 -2.873 -1.764 1.589 1.00 0.00 C ATOM 68 C CYS A 6 -3.220 -0.284 1.674 1.00 0.00 C ATOM 69 O CYS A 6 -4.319 0.132 1.311 1.00 0.00 O ATOM 70 CB CYS A 6 -4.154 -2.583 1.403 1.00 0.00 C ATOM 71 SG CYS A 6 -3.754 -4.174 0.640 1.00 0.00 S ATOM 0 H CYS A 6 -2.789 -2.590 3.517 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.216 -1.935 0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.639 -2.742 2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.860 -2.036 0.778 1.00 0.00 H new ATOM 76 N SER A 7 -2.272 0.503 2.172 1.00 0.00 N ATOM 77 CA SER A 7 -2.482 1.937 2.322 1.00 0.00 C ATOM 78 C SER A 7 -2.035 2.700 1.082 1.00 0.00 C ATOM 79 O SER A 7 -1.823 2.118 0.019 1.00 0.00 O ATOM 80 CB SER A 7 -1.720 2.449 3.541 1.00 0.00 C ATOM 81 OG SER A 7 -1.014 1.371 4.141 1.00 0.00 O ATOM 0 H SER A 7 -1.356 0.174 2.477 1.00 0.00 H new ATOM 0 HA SER A 7 -3.550 2.105 2.457 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.025 3.235 3.246 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.412 2.889 4.258 1.00 0.00 H new ATOM 0 HG SER A 7 -0.507 1.701 4.912 1.00 0.00 H new ATOM 87 N ARG A 8 -1.902 4.015 1.235 1.00 0.00 N ATOM 88 CA ARG A 8 -1.489 4.870 0.131 1.00 0.00 C ATOM 89 C ARG A 8 -0.004 5.207 0.229 1.00 0.00 C ATOM 90 O ARG A 8 0.526 5.941 -0.605 1.00 0.00 O ATOM 91 CB ARG A 8 -2.303 6.165 0.145 1.00 0.00 C ATOM 92 CG ARG A 8 -3.761 5.859 -0.207 1.00 0.00 C ATOM 93 CD ARG A 8 -3.887 5.637 -1.716 1.00 0.00 C ATOM 94 NE ARG A 8 -4.791 6.622 -2.298 1.00 0.00 N ATOM 95 CZ ARG A 8 -5.224 6.501 -3.548 1.00 0.00 C ATOM 96 NH1 ARG A 8 -6.032 7.395 -4.049 1.00 0.00 N ATOM 97 NH2 ARG A 8 -4.841 5.488 -4.278 1.00 0.00 N ATOM 0 H ARG A 8 -2.074 4.508 2.111 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.665 4.332 -0.800 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.246 6.632 1.128 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.887 6.875 -0.569 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.098 4.973 0.331 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.402 6.684 0.105 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.906 5.712 -2.185 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.258 4.631 -1.913 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.096 7.417 -1.736 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.331 8.187 -3.481 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.364 7.301 -5.009 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.209 4.789 -3.888 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.174 5.396 -5.238 1.00 0.00 H new ATOM 111 N TYR A 9 0.667 4.669 1.245 1.00 0.00 N ATOM 112 CA TYR A 9 2.090 4.936 1.413 1.00 0.00 C ATOM 113 C TYR A 9 2.921 3.738 0.972 1.00 0.00 C ATOM 114 O TYR A 9 4.093 3.883 0.626 1.00 0.00 O ATOM 115 CB TYR A 9 2.421 5.281 2.870 1.00 0.00 C ATOM 116 CG TYR A 9 1.346 4.770 3.802 1.00 0.00 C ATOM 117 CD1 TYR A 9 0.167 5.503 3.981 1.00 0.00 C ATOM 118 CD2 TYR A 9 1.539 3.573 4.506 1.00 0.00 C ATOM 119 CE1 TYR A 9 -0.817 5.042 4.862 1.00 0.00 C ATOM 120 CE2 TYR A 9 0.551 3.111 5.385 1.00 0.00 C ATOM 121 CZ TYR A 9 -0.626 3.847 5.564 1.00 0.00 C ATOM 122 OH TYR A 9 -1.597 3.394 6.433 1.00 0.00 O ATOM 0 H TYR A 9 0.257 4.057 1.951 1.00 0.00 H new ATOM 0 HA TYR A 9 2.337 5.792 0.786 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.382 4.844 3.142 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.519 6.361 2.979 1.00 0.00 H new ATOM 0 HD1 TYR A 9 0.017 6.425 3.439 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.449 3.007 4.371 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.725 5.609 5.000 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.697 2.187 5.925 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.306 2.550 6.837 1.00 0.00 H new ATOM 132 N HIS A 10 2.315 2.555 0.981 1.00 0.00 N ATOM 133 CA HIS A 10 3.033 1.355 0.571 1.00 0.00 C ATOM 134 C HIS A 10 2.864 1.117 -0.926 1.00 0.00 C ATOM 135 O HIS A 10 1.907 0.473 -1.355 1.00 0.00 O ATOM 136 CB HIS A 10 2.525 0.138 1.349 1.00 0.00 C ATOM 137 CG HIS A 10 3.586 -0.328 2.313 1.00 0.00 C ATOM 138 ND1 HIS A 10 3.275 -0.852 3.557 1.00 0.00 N ATOM 139 CD2 HIS A 10 4.959 -0.355 2.228 1.00 0.00 C ATOM 140 CE1 HIS A 10 4.433 -1.170 4.166 1.00 0.00 C ATOM 141 NE2 HIS A 10 5.489 -0.887 3.399 1.00 0.00 N ATOM 0 H HIS A 10 1.346 2.403 1.262 1.00 0.00 H new ATOM 0 HA HIS A 10 4.091 1.499 0.788 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.615 0.395 1.891 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.269 -0.666 0.659 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.537 -0.015 1.381 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.500 -1.601 5.154 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.474 -1.030 3.624 1.00 0.00 H new ATOM 149 N CYS A 11 3.804 1.646 -1.708 1.00 0.00 N ATOM 150 CA CYS A 11 3.773 1.501 -3.162 1.00 0.00 C ATOM 151 C CYS A 11 2.568 2.227 -3.760 1.00 0.00 C ATOM 152 O CYS A 11 2.695 2.892 -4.785 1.00 0.00 O ATOM 153 CB CYS A 11 3.734 0.021 -3.552 1.00 0.00 C ATOM 154 SG CYS A 11 5.422 -0.648 -3.590 1.00 0.00 S ATOM 0 H CYS A 11 4.599 2.180 -1.357 1.00 0.00 H new ATOM 0 HA CYS A 11 4.682 1.951 -3.562 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.128 -0.537 -2.839 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.265 -0.095 -4.529 1.00 0.00 H new ATOM 159 N LEU A 12 1.413 2.089 -3.100 1.00 0.00 N ATOM 160 CA LEU A 12 0.162 2.729 -3.536 1.00 0.00 C ATOM 161 C LEU A 12 -0.966 1.696 -3.689 1.00 0.00 C ATOM 162 O LEU A 12 -2.102 1.962 -3.300 1.00 0.00 O ATOM 163 CB LEU A 12 0.351 3.524 -4.841 1.00 0.00 C ATOM 164 CG LEU A 12 -0.966 4.190 -5.256 1.00 0.00 C ATOM 165 CD1 LEU A 12 -1.921 3.147 -5.841 1.00 0.00 C ATOM 166 CD2 LEU A 12 -1.617 4.865 -4.046 1.00 0.00 C ATOM 0 H LEU A 12 1.317 1.533 -2.251 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.124 3.436 -2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.122 4.282 -4.704 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.695 2.859 -5.633 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.754 4.944 -6.014 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.853 3.630 -6.133 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.463 2.684 -6.715 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.128 2.382 -5.092 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.552 5.335 -4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.820 4.118 -3.278 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.943 5.623 -3.646 1.00 0.00 H new ATOM 178 N PRO A 13 -0.694 0.531 -4.231 1.00 0.00 N ATOM 179 CA PRO A 13 -1.736 -0.524 -4.414 1.00 0.00 C ATOM 180 C PRO A 13 -2.113 -1.205 -3.098 1.00 0.00 C ATOM 181 O PRO A 13 -1.760 -0.725 -2.015 1.00 0.00 O ATOM 182 CB PRO A 13 -1.092 -1.534 -5.378 1.00 0.00 C ATOM 183 CG PRO A 13 0.213 -0.937 -5.804 1.00 0.00 C ATOM 184 CD PRO A 13 0.604 0.073 -4.730 1.00 0.00 C ATOM 0 HA PRO A 13 -2.665 -0.101 -4.795 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.938 -2.495 -4.888 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.736 -1.715 -6.239 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.976 -1.708 -5.906 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.118 -0.452 -6.775 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.202 -0.385 -3.942 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.192 0.894 -5.141 1.00 0.00 H new ATOM 192 N CYS A 14 -2.827 -2.330 -3.209 1.00 0.00 N ATOM 193 CA CYS A 14 -3.248 -3.083 -2.030 1.00 0.00 C ATOM 194 C CYS A 14 -2.469 -4.391 -1.932 1.00 0.00 C ATOM 195 O CYS A 14 -2.554 -5.238 -2.822 1.00 0.00 O ATOM 196 CB CYS A 14 -4.746 -3.384 -2.108 1.00 0.00 C ATOM 197 SG CYS A 14 -5.220 -4.451 -0.724 1.00 0.00 S ATOM 0 H CYS A 14 -3.122 -2.734 -4.098 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.047 -2.481 -1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.316 -2.456 -2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.981 -3.872 -3.054 1.00 0.00 H new ATOM 202 N CYS A 15 -1.700 -4.551 -0.856 1.00 0.00 N ATOM 203 CA CYS A 15 -0.908 -5.761 -0.686 1.00 0.00 C ATOM 204 C CYS A 15 -1.519 -6.667 0.379 1.00 0.00 C ATOM 205 O CYS A 15 -1.195 -6.492 1.539 1.00 0.00 O ATOM 206 CB CYS A 15 0.527 -5.387 -0.306 1.00 0.00 C ATOM 207 SG CYS A 15 0.537 -3.754 0.476 1.00 0.00 S ATOM 208 OXT CYS A 15 -2.306 -7.526 0.015 1.00 0.00 O ATOM 0 H CYS A 15 -1.611 -3.869 -0.103 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.900 -6.308 -1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.940 -6.131 0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.160 -5.381 -1.193 1.00 0.00 H new