USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 112 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 4 CYS SG : rot 170:sc= 0.422 USER MOD Set 1.2: A 8 CYS SG : rot -55:sc= 1.24 USER MOD Set 1.3: A 10 CYS SG : rot 158:sc= 1.15 USER MOD Set 1.4: A 14 CYS SG : rot 180:sc= -0.749 USER MOD Set 1.5: A 20 CYS SG : rot 41:sc= 0.258 USER MOD Set 1.6: A 22 CYS SG : rot 88:sc= 0.496 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.35 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 -4.292 3.910 -4.541 1.00 1.12 N ATOM 27 CA CYS A 4 -4.280 2.626 -3.873 1.00 51.53 C ATOM 28 C CYS A 4 -5.564 2.519 -3.082 1.00 72.52 C ATOM 29 O CYS A 4 -5.963 3.485 -2.439 1.00 32.14 O ATOM 30 CB CYS A 4 -3.113 2.519 -2.904 1.00 73.55 C ATOM 31 SG CYS A 4 -1.632 1.748 -3.555 1.00 61.11 S ATOM 0 HA CYS A 4 -4.184 1.834 -4.615 1.00 51.53 H new ATOM 0 HB2 CYS A 4 -2.858 3.521 -2.559 1.00 73.55 H new ATOM 0 HB3 CYS A 4 -3.440 1.955 -2.030 1.00 73.55 H new ATOM 0 HG CYS A 4 -0.654 1.908 -2.714 1.00 61.11 H new ATOM 36 N ASP A 5 -6.098 1.313 -2.963 1.00 44.11 N ATOM 37 CA ASP A 5 -7.342 1.057 -2.267 1.00 65.34 C ATOM 38 C ASP A 5 -7.179 -0.148 -1.366 1.00 2.22 C ATOM 39 O ASP A 5 -6.237 -0.935 -1.501 1.00 63.30 O ATOM 40 CB ASP A 5 -8.431 0.742 -3.315 1.00 55.13 C ATOM 41 CG ASP A 5 -8.514 1.806 -4.406 1.00 45.22 C ATOM 42 OD1 ASP A 5 -9.157 2.853 -4.172 1.00 0.01 O ATOM 43 OD2 ASP A 5 -7.836 1.642 -5.452 1.00 63.21 O ATOM 0 H ASP A 5 -5.670 0.474 -3.355 1.00 44.11 H new ATOM 0 HA ASP A 5 -7.618 1.927 -1.671 1.00 65.34 H new ATOM 0 HB2 ASP A 5 -8.224 -0.226 -3.771 1.00 55.13 H new ATOM 0 HB3 ASP A 5 -9.397 0.660 -2.817 1.00 55.13 H new ATOM 48 N ASP A 6 -8.163 -0.323 -0.500 1.00 20.43 N ATOM 49 CA ASP A 6 -8.310 -1.410 0.465 1.00 41.35 C ATOM 50 C ASP A 6 -8.697 -2.723 -0.227 1.00 74.11 C ATOM 51 O ASP A 6 -8.985 -3.727 0.427 1.00 61.51 O ATOM 52 CB ASP A 6 -9.409 -1.043 1.466 1.00 4.11 C ATOM 53 CG ASP A 6 -10.797 -0.966 0.824 1.00 22.52 C ATOM 54 OD1 ASP A 6 -11.018 -0.027 0.022 1.00 41.20 O ATOM 55 OD2 ASP A 6 -11.642 -1.825 1.138 1.00 15.10 O ATOM 0 H ASP A 6 -8.939 0.337 -0.446 1.00 20.43 H new ATOM 0 HA ASP A 6 -7.354 -1.550 0.969 1.00 41.35 H new ATOM 0 HB2 ASP A 6 -9.425 -1.782 2.267 1.00 4.11 H new ATOM 0 HB3 ASP A 6 -9.172 -0.082 1.923 1.00 4.11 H new ATOM 60 N LYS A 7 -8.718 -2.698 -1.557 1.00 2.05 N ATOM 61 CA LYS A 7 -9.062 -3.775 -2.468 1.00 23.24 C ATOM 62 C LYS A 7 -7.827 -4.268 -3.226 1.00 53.44 C ATOM 63 O LYS A 7 -7.936 -5.216 -3.997 1.00 5.35 O ATOM 64 CB LYS A 7 -10.132 -3.284 -3.462 1.00 54.32 C ATOM 65 CG LYS A 7 -11.369 -2.560 -2.893 1.00 23.12 C ATOM 66 CD LYS A 7 -12.293 -3.463 -2.066 1.00 4.33 C ATOM 67 CE LYS A 7 -13.467 -2.665 -1.477 1.00 21.53 C ATOM 68 NZ LYS A 7 -14.513 -2.330 -2.474 1.00 53.33 N ATOM 0 H LYS A 7 -8.473 -1.848 -2.064 1.00 2.05 H new ATOM 0 HA LYS A 7 -9.457 -4.609 -1.888 1.00 23.24 H new ATOM 0 HB2 LYS A 7 -9.647 -2.611 -4.170 1.00 54.32 H new ATOM 0 HB3 LYS A 7 -10.481 -4.146 -4.030 1.00 54.32 H new ATOM 0 HG2 LYS A 7 -11.037 -1.729 -2.270 1.00 23.12 H new ATOM 0 HG3 LYS A 7 -11.939 -2.132 -3.718 1.00 23.12 H new ATOM 0 HD2 LYS A 7 -12.675 -4.268 -2.693 1.00 4.33 H new ATOM 0 HD3 LYS A 7 -11.725 -3.928 -1.260 1.00 4.33 H new ATOM 0 HE2 LYS A 7 -13.918 -3.240 -0.668 1.00 21.53 H new ATOM 0 HE3 LYS A 7 -13.086 -1.743 -1.038 1.00 21.53 H new ATOM 0 HZ1 LYS A 7 -15.274 -1.793 -2.012 1.00 53.33 H new ATOM 0 HZ2 LYS A 7 -14.097 -1.756 -3.234 1.00 53.33 H new ATOM 0 HZ3 LYS A 7 -14.903 -3.206 -2.876 1.00 53.33 H new ATOM 82 N CYS A 8 -6.667 -3.616 -3.074 1.00 4.02 N ATOM 83 CA CYS A 8 -5.433 -4.019 -3.744 1.00 65.01 C ATOM 84 C CYS A 8 -4.458 -4.680 -2.779 1.00 62.42 C ATOM 85 O CYS A 8 -3.317 -4.929 -3.163 1.00 1.14 O ATOM 86 CB CYS A 8 -4.739 -2.819 -4.398 1.00 14.20 C ATOM 87 SG CYS A 8 -3.908 -1.635 -3.298 1.00 31.41 S ATOM 0 H CYS A 8 -6.562 -2.793 -2.481 1.00 4.02 H new ATOM 0 HA CYS A 8 -5.719 -4.739 -4.511 1.00 65.01 H new ATOM 0 HB2 CYS A 8 -4.000 -3.200 -5.103 1.00 14.20 H new ATOM 0 HB3 CYS A 8 -5.483 -2.274 -4.979 1.00 14.20 H new ATOM 0 HG CYS A 8 -4.750 -1.208 -2.405 1.00 31.41 H new ATOM 92 N GLY A 9 -4.821 -4.876 -1.514 1.00 3.52 N ATOM 93 CA GLY A 9 -3.938 -5.479 -0.534 1.00 4.30 C ATOM 94 C GLY A 9 -3.096 -4.415 0.167 1.00 52.50 C ATOM 95 O GLY A 9 -1.879 -4.586 0.282 1.00 21.10 O ATOM 0 H GLY A 9 -5.737 -4.619 -1.145 1.00 3.52 H new ATOM 0 HA2 GLY A 9 -4.526 -6.027 0.202 1.00 4.30 H new ATOM 0 HA3 GLY A 9 -3.285 -6.202 -1.023 1.00 4.30 H new ATOM 99 N CYS A 10 -3.643 -3.229 0.454 1.00 10.01 N ATOM 100 CA CYS A 10 -2.971 -2.152 1.156 1.00 3.24 C ATOM 101 C CYS A 10 -3.963 -1.682 2.208 1.00 72.01 C ATOM 102 O CYS A 10 -5.127 -1.484 1.866 1.00 75.50 O ATOM 103 CB CYS A 10 -2.721 -0.906 0.292 1.00 40.52 C ATOM 104 SG CYS A 10 -1.283 -0.765 -0.809 1.00 22.14 S ATOM 0 H CYS A 10 -4.600 -2.993 0.191 1.00 10.01 H new ATOM 0 HA CYS A 10 -2.013 -2.531 1.512 1.00 3.24 H new ATOM 0 HB2 CYS A 10 -3.606 -0.773 -0.330 1.00 40.52 H new ATOM 0 HB3 CYS A 10 -2.679 -0.056 0.973 1.00 40.52 H new ATOM 0 HG CYS A 10 -1.528 0.117 -1.732 1.00 22.14 H new ATOM 109 N ALA A 11 -3.527 -1.515 3.454 1.00 1.11 N ATOM 110 CA ALA A 11 -4.406 -1.010 4.482 1.00 4.22 C ATOM 111 C ALA A 11 -4.621 0.459 4.113 1.00 64.14 C ATOM 112 O ALA A 11 -3.823 1.056 3.363 1.00 70.10 O ATOM 113 CB ALA A 11 -3.740 -1.125 5.851 1.00 22.24 C ATOM 0 H ALA A 11 -2.578 -1.722 3.765 1.00 1.11 H new ATOM 0 HA ALA A 11 -5.343 -1.564 4.541 1.00 4.22 H new ATOM 0 HB1 ALA A 11 -4.414 -0.741 6.617 1.00 22.24 H new ATOM 0 HB2 ALA A 11 -3.513 -2.171 6.059 1.00 22.24 H new ATOM 0 HB3 ALA A 11 -2.817 -0.546 5.856 1.00 22.24 H new ATOM 119 N VAL A 12 -5.672 1.034 4.672 1.00 24.41 N ATOM 120 CA VAL A 12 -6.042 2.408 4.420 1.00 35.41 C ATOM 121 C VAL A 12 -6.230 3.168 5.738 1.00 75.03 C ATOM 122 O VAL A 12 -6.732 2.570 6.688 1.00 2.22 O ATOM 123 CB VAL A 12 -7.241 2.464 3.464 1.00 51.42 C ATOM 124 CG1 VAL A 12 -6.953 1.692 2.163 1.00 14.13 C ATOM 125 CG2 VAL A 12 -8.550 1.948 4.066 1.00 12.31 C ATOM 0 H VAL A 12 -6.296 0.552 5.319 1.00 24.41 H new ATOM 0 HA VAL A 12 -5.234 2.930 3.907 1.00 35.41 H new ATOM 0 HB VAL A 12 -7.378 3.525 3.256 1.00 51.42 H new ATOM 0 HG11 VAL A 12 -7.821 1.750 1.506 1.00 14.13 H new ATOM 0 HG12 VAL A 12 -6.089 2.131 1.663 1.00 14.13 H new ATOM 0 HG13 VAL A 12 -6.745 0.648 2.398 1.00 14.13 H new ATOM 0 HG21 VAL A 12 -9.346 2.023 3.325 1.00 12.31 H new ATOM 0 HG22 VAL A 12 -8.428 0.907 4.364 1.00 12.31 H new ATOM 0 HG23 VAL A 12 -8.810 2.547 4.939 1.00 12.31 H new ATOM 135 N PRO A 13 -5.825 4.445 5.840 1.00 31.13 N ATOM 136 CA PRO A 13 -5.182 5.209 4.781 1.00 31.04 C ATOM 137 C PRO A 13 -3.779 4.652 4.526 1.00 62.44 C ATOM 138 O PRO A 13 -3.056 4.289 5.456 1.00 24.21 O ATOM 139 CB PRO A 13 -5.125 6.643 5.304 1.00 51.24 C ATOM 140 CG PRO A 13 -5.037 6.456 6.819 1.00 5.43 C ATOM 141 CD PRO A 13 -5.934 5.239 7.057 1.00 4.02 C ATOM 0 HA PRO A 13 -5.719 5.156 3.834 1.00 31.04 H new ATOM 0 HB2 PRO A 13 -4.261 7.181 4.913 1.00 51.24 H new ATOM 0 HB3 PRO A 13 -6.010 7.212 5.019 1.00 51.24 H new ATOM 0 HG2 PRO A 13 -4.013 6.275 7.146 1.00 5.43 H new ATOM 0 HG3 PRO A 13 -5.394 7.334 7.357 1.00 5.43 H new ATOM 0 HD2 PRO A 13 -5.607 4.672 7.929 1.00 4.02 H new ATOM 0 HD3 PRO A 13 -6.966 5.539 7.241 1.00 4.02 H new ATOM 149 N CYS A 14 -3.384 4.556 3.254 1.00 52.33 N ATOM 150 CA CYS A 14 -2.054 4.046 2.919 1.00 44.14 C ATOM 151 C CYS A 14 -1.011 4.943 3.614 1.00 73.34 C ATOM 152 O CYS A 14 -1.225 6.160 3.652 1.00 43.34 O ATOM 153 CB CYS A 14 -1.840 4.037 1.390 1.00 74.22 C ATOM 154 SG CYS A 14 -0.927 2.592 0.769 1.00 43.14 S ATOM 0 H CYS A 14 -3.956 4.820 2.452 1.00 52.33 H new ATOM 0 HA CYS A 14 -1.950 3.017 3.264 1.00 44.14 H new ATOM 0 HB2 CYS A 14 -2.812 4.076 0.899 1.00 74.22 H new ATOM 0 HB3 CYS A 14 -1.302 4.941 1.105 1.00 74.22 H new ATOM 0 HG CYS A 14 -0.803 2.679 -0.522 1.00 43.14 H new ATOM 159 N PRO A 15 0.134 4.408 4.074 1.00 24.31 N ATOM 160 CA PRO A 15 1.138 5.229 4.739 1.00 52.52 C ATOM 161 C PRO A 15 1.703 6.297 3.799 1.00 34.30 C ATOM 162 O PRO A 15 2.045 7.389 4.244 1.00 20.10 O ATOM 163 CB PRO A 15 2.213 4.270 5.251 1.00 20.22 C ATOM 164 CG PRO A 15 2.034 3.024 4.388 1.00 71.34 C ATOM 165 CD PRO A 15 0.534 3.009 4.106 1.00 34.34 C ATOM 0 HA PRO A 15 0.705 5.786 5.570 1.00 52.52 H new ATOM 0 HB2 PRO A 15 3.211 4.693 5.140 1.00 20.22 H new ATOM 0 HB3 PRO A 15 2.078 4.046 6.309 1.00 20.22 H new ATOM 0 HG2 PRO A 15 2.616 3.084 3.468 1.00 71.34 H new ATOM 0 HG3 PRO A 15 2.355 2.123 4.910 1.00 71.34 H new ATOM 0 HD2 PRO A 15 0.317 2.516 3.158 1.00 34.34 H new ATOM 0 HD3 PRO A 15 -0.006 2.463 4.880 1.00 34.34 H new ATOM 173 N GLY A 16 1.747 5.996 2.502 1.00 42.13 N ATOM 174 CA GLY A 16 2.241 6.841 1.431 1.00 54.31 C ATOM 175 C GLY A 16 3.311 6.034 0.723 1.00 53.42 C ATOM 176 O GLY A 16 3.122 5.550 -0.393 1.00 61.42 O ATOM 0 H GLY A 16 1.416 5.096 2.156 1.00 42.13 H new ATOM 0 HA2 GLY A 16 1.438 7.111 0.745 1.00 54.31 H new ATOM 0 HA3 GLY A 16 2.650 7.771 1.825 1.00 54.31 H new ATOM 180 N GLY A 17 4.423 5.851 1.413 1.00 60.44 N ATOM 181 CA GLY A 17 5.610 5.105 1.044 1.00 43.11 C ATOM 182 C GLY A 17 6.138 4.472 2.322 1.00 45.11 C ATOM 183 O GLY A 17 5.357 4.348 3.268 1.00 35.13 O ATOM 0 H GLY A 17 4.525 6.264 2.340 1.00 60.44 H new ATOM 0 HA2 GLY A 17 5.373 4.342 0.302 1.00 43.11 H new ATOM 0 HA3 GLY A 17 6.358 5.761 0.599 1.00 43.11 H new ATOM 187 N THR A 18 7.389 4.000 2.311 1.00 14.14 N ATOM 188 CA THR A 18 8.099 3.379 3.438 1.00 53.12 C ATOM 189 C THR A 18 7.124 2.621 4.356 1.00 30.15 C ATOM 190 O THR A 18 6.877 2.993 5.505 1.00 13.11 O ATOM 191 CB THR A 18 8.896 4.493 4.143 1.00 13.14 C ATOM 192 OG1 THR A 18 9.545 5.292 3.159 1.00 55.43 O ATOM 193 CG2 THR A 18 9.947 3.971 5.127 1.00 41.03 C ATOM 0 H THR A 18 7.966 4.042 1.471 1.00 14.14 H new ATOM 0 HA THR A 18 8.800 2.615 3.102 1.00 53.12 H new ATOM 0 HB THR A 18 8.178 5.071 4.725 1.00 13.14 H new ATOM 0 HG1 THR A 18 10.053 6.005 3.600 1.00 55.43 H new ATOM 0 HG21 THR A 18 10.467 4.813 5.584 1.00 41.03 H new ATOM 0 HG22 THR A 18 9.458 3.382 5.903 1.00 41.03 H new ATOM 0 HG23 THR A 18 10.665 3.346 4.595 1.00 41.03 H new ATOM 201 N GLY A 19 6.503 1.579 3.803 1.00 21.12 N ATOM 202 CA GLY A 19 5.529 0.740 4.489 1.00 51.41 C ATOM 203 C GLY A 19 4.352 0.368 3.589 1.00 44.53 C ATOM 204 O GLY A 19 3.436 -0.345 4.014 1.00 65.43 O ATOM 0 H GLY A 19 6.670 1.290 2.839 1.00 21.12 H new ATOM 0 HA2 GLY A 19 6.018 -0.169 4.839 1.00 51.41 H new ATOM 0 HA3 GLY A 19 5.159 1.263 5.371 1.00 51.41 H new ATOM 208 N CYS A 20 4.274 0.918 2.371 1.00 73.50 N ATOM 209 CA CYS A 20 3.199 0.561 1.457 1.00 10.43 C ATOM 210 C CYS A 20 3.534 -0.866 0.975 1.00 42.41 C ATOM 211 O CYS A 20 4.644 -1.097 0.498 1.00 2.25 O ATOM 212 CB CYS A 20 3.094 1.561 0.310 1.00 41.34 C ATOM 213 SG CYS A 20 1.985 0.978 -0.997 1.00 34.40 S ATOM 0 H CYS A 20 4.936 1.602 2.005 1.00 73.50 H new ATOM 0 HA CYS A 20 2.221 0.587 1.938 1.00 10.43 H new ATOM 0 HB2 CYS A 20 2.733 2.516 0.693 1.00 41.34 H new ATOM 0 HB3 CYS A 20 4.085 1.739 -0.108 1.00 41.34 H new ATOM 0 HG CYS A 20 0.942 0.416 -0.462 1.00 34.40 H new ATOM 218 N ARG A 21 2.575 -1.810 0.979 1.00 15.22 N ATOM 219 CA ARG A 21 2.866 -3.191 0.575 1.00 41.44 C ATOM 220 C ARG A 21 3.409 -3.294 -0.842 1.00 10.23 C ATOM 221 O ARG A 21 4.299 -4.078 -1.143 1.00 73.51 O ATOM 222 CB ARG A 21 1.621 -4.093 0.703 1.00 50.12 C ATOM 223 CG ARG A 21 0.986 -4.216 2.097 1.00 61.40 C ATOM 224 CD ARG A 21 1.952 -4.778 3.144 1.00 75.12 C ATOM 225 NE ARG A 21 1.264 -5.168 4.390 1.00 64.21 N ATOM 226 CZ ARG A 21 0.644 -6.338 4.606 1.00 71.43 C ATOM 227 NH1 ARG A 21 0.395 -7.162 3.593 1.00 43.14 N ATOM 228 NH2 ARG A 21 0.216 -6.667 5.817 1.00 1.13 N ATOM 0 H ARG A 21 1.607 -1.642 1.254 1.00 15.22 H new ATOM 0 HA ARG A 21 3.641 -3.536 1.260 1.00 41.44 H new ATOM 0 HB2 ARG A 21 0.861 -3.720 0.017 1.00 50.12 H new ATOM 0 HB3 ARG A 21 1.892 -5.093 0.365 1.00 50.12 H new ATOM 0 HG2 ARG A 21 0.638 -3.235 2.420 1.00 61.40 H new ATOM 0 HG3 ARG A 21 0.109 -4.861 2.036 1.00 61.40 H new ATOM 0 HD2 ARG A 21 2.468 -5.644 2.730 1.00 75.12 H new ATOM 0 HD3 ARG A 21 2.713 -4.031 3.370 1.00 75.12 H new ATOM 0 HE ARG A 21 1.259 -4.490 5.152 1.00 64.21 H new ATOM 0 HH11 ARG A 21 0.676 -6.906 2.646 1.00 43.14 H new ATOM 0 HH12 ARG A 21 -0.077 -8.050 3.762 1.00 43.14 H new ATOM 0 HH21 ARG A 21 0.357 -6.027 6.599 1.00 1.13 H new ATOM 0 HH22 ARG A 21 -0.254 -7.560 5.967 1.00 1.13 H new ATOM 242 N CYS A 22 2.863 -2.444 -1.707 1.00 12.10 N ATOM 243 CA CYS A 22 3.220 -2.423 -3.105 1.00 34.13 C ATOM 244 C CYS A 22 4.637 -1.960 -3.437 1.00 73.34 C ATOM 245 O CYS A 22 5.068 -2.158 -4.573 1.00 22.41 O ATOM 246 CB CYS A 22 2.226 -1.574 -3.888 1.00 31.43 C ATOM 247 SG CYS A 22 0.522 -2.170 -3.754 1.00 61.13 S ATOM 0 H CYS A 22 2.160 -1.752 -1.448 1.00 12.10 H new ATOM 0 HA CYS A 22 3.185 -3.472 -3.400 1.00 34.13 H new ATOM 0 HB2 CYS A 22 2.274 -0.546 -3.529 1.00 31.43 H new ATOM 0 HB3 CYS A 22 2.518 -1.559 -4.938 1.00 31.43 H new ATOM 0 HG CYS A 22 -0.041 -1.642 -2.708 1.00 61.13 H new ATOM 252 N THR A 23 5.343 -1.346 -2.496 1.00 15.03 N ATOM 253 CA THR A 23 6.689 -0.825 -2.683 1.00 62.43 C ATOM 254 C THR A 23 7.604 -1.385 -1.596 1.00 73.02 C ATOM 255 O THR A 23 8.326 -0.630 -0.941 1.00 44.51 O ATOM 256 CB THR A 23 6.614 0.716 -2.718 1.00 63.12 C ATOM 257 OG1 THR A 23 5.779 1.181 -1.670 1.00 43.32 O ATOM 258 CG2 THR A 23 6.023 1.217 -4.043 1.00 31.34 C ATOM 0 H THR A 23 4.983 -1.193 -1.554 1.00 15.03 H new ATOM 0 HA THR A 23 7.123 -1.143 -3.631 1.00 62.43 H new ATOM 0 HB THR A 23 7.630 1.094 -2.606 1.00 63.12 H new ATOM 0 HG1 THR A 23 5.736 2.160 -1.696 1.00 43.32 H new ATOM 0 HG21 THR A 23 5.984 2.306 -4.035 1.00 31.34 H new ATOM 0 HG22 THR A 23 6.649 0.882 -4.870 1.00 31.34 H new ATOM 0 HG23 THR A 23 5.016 0.819 -4.166 1.00 31.34 H new