USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 107 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 6 CYS SG : rot -127:sc= -9! USER MOD Set 1.2: A 8 CYS SG : rot 100:sc= -1.96! USER MOD Set 1.3: A 17 CYS SG : rot -103:sc= 0.382 USER MOD Set 1.4: A 18 HIS : no HE2:sc= -4.11! C(o=-15!,f=-23!) USER MOD Single : A 10 SER OG : rot 180:sc= -0.331 USER MOD Single : A 12 LYS NZ :NH3+ -158:sc= -0.0872 (180deg=-1.03) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.086) USER MOD ----------------------------------------------------------------- ATOM 48 N ASP A 4 0.676 -4.243 -2.157 1.00 0.00 N ATOM 49 CA ASP A 4 1.428 -3.427 -1.169 1.00 0.00 C ATOM 50 C ASP A 4 2.902 -3.404 -1.558 1.00 0.00 C ATOM 51 O ASP A 4 3.738 -3.972 -0.885 1.00 0.00 O ATOM 52 CB ASP A 4 1.228 -4.117 0.176 1.00 0.00 C ATOM 53 CG ASP A 4 -0.238 -3.998 0.593 1.00 0.00 C ATOM 54 OD1 ASP A 4 -1.088 -4.056 -0.280 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.484 -3.848 1.777 1.00 0.00 O ATOM 0 HA ASP A 4 1.083 -2.394 -1.129 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.514 -5.167 0.105 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.870 -3.662 0.930 1.00 0.00 H new ATOM 60 N PRO A 5 3.163 -2.741 -2.648 1.00 0.00 N ATOM 61 CA PRO A 5 4.547 -2.625 -3.170 1.00 0.00 C ATOM 62 C PRO A 5 5.435 -1.909 -2.149 1.00 0.00 C ATOM 63 O PRO A 5 5.767 -2.480 -1.130 1.00 0.00 O ATOM 64 CB PRO A 5 4.365 -1.820 -4.460 1.00 0.00 C ATOM 65 CG PRO A 5 3.086 -1.080 -4.249 1.00 0.00 C ATOM 66 CD PRO A 5 2.204 -2.029 -3.495 1.00 0.00 C ATOM 0 HA PRO A 5 5.039 -3.580 -3.354 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.198 -1.137 -4.625 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.310 -2.471 -5.332 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.250 -0.162 -3.685 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.635 -0.794 -5.199 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.452 -1.504 -2.905 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.670 -2.706 -4.162 1.00 0.00 H new ATOM 74 N CYS A 6 5.809 -0.671 -2.400 1.00 0.00 N ATOM 75 CA CYS A 6 6.666 0.075 -1.430 1.00 0.00 C ATOM 76 C CYS A 6 7.631 -0.913 -0.734 1.00 0.00 C ATOM 77 O CYS A 6 8.010 -1.892 -1.346 1.00 0.00 O ATOM 78 CB CYS A 6 5.637 0.728 -0.500 1.00 0.00 C ATOM 79 SG CYS A 6 4.825 -0.526 0.514 1.00 0.00 S ATOM 0 H CYS A 6 5.554 -0.149 -3.238 1.00 0.00 H new ATOM 0 HA CYS A 6 7.324 0.829 -1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.128 1.461 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.894 1.266 -1.089 1.00 0.00 H new ATOM 0 HG CYS A 6 3.535 -0.411 0.396 1.00 0.00 H new ATOM 84 N PRO A 7 8.012 -0.670 0.498 1.00 0.00 N ATOM 85 CA PRO A 7 8.920 -1.589 1.182 1.00 0.00 C ATOM 86 C PRO A 7 8.089 -2.553 2.008 1.00 0.00 C ATOM 87 O PRO A 7 8.544 -3.107 2.990 1.00 0.00 O ATOM 88 CB PRO A 7 9.723 -0.673 2.083 1.00 0.00 C ATOM 89 CG PRO A 7 8.843 0.511 2.324 1.00 0.00 C ATOM 90 CD PRO A 7 7.667 0.427 1.381 1.00 0.00 C ATOM 0 HA PRO A 7 9.551 -2.180 0.519 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.981 -1.169 3.019 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.660 -0.378 1.610 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.500 0.525 3.359 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.397 1.435 2.159 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.738 0.233 1.916 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.529 1.357 0.829 1.00 0.00 H new ATOM 98 N CYS A 8 6.857 -2.743 1.627 1.00 0.00 N ATOM 99 CA CYS A 8 5.994 -3.656 2.407 1.00 0.00 C ATOM 100 C CYS A 8 5.915 -5.021 1.721 1.00 0.00 C ATOM 101 O CYS A 8 6.048 -6.052 2.351 1.00 0.00 O ATOM 102 CB CYS A 8 4.613 -3.001 2.459 1.00 0.00 C ATOM 103 SG CYS A 8 4.687 -1.515 3.490 1.00 0.00 S ATOM 0 H CYS A 8 6.418 -2.307 0.816 1.00 0.00 H new ATOM 0 HA CYS A 8 6.389 -3.819 3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.284 -2.742 1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.882 -3.701 2.864 1.00 0.00 H new ATOM 0 HG CYS A 8 4.778 -0.464 2.730 1.00 0.00 H new ATOM 108 N GLY A 9 5.702 -5.034 0.431 1.00 0.00 N ATOM 109 CA GLY A 9 5.616 -6.333 -0.298 1.00 0.00 C ATOM 110 C GLY A 9 4.568 -7.227 0.362 1.00 0.00 C ATOM 111 O GLY A 9 4.894 -8.218 0.985 1.00 0.00 O ATOM 0 H GLY A 9 5.584 -4.203 -0.148 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.354 -6.158 -1.341 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.587 -6.829 -0.292 1.00 0.00 H new ATOM 115 N SER A 10 3.314 -6.886 0.246 1.00 0.00 N ATOM 116 CA SER A 10 2.272 -7.719 0.886 1.00 0.00 C ATOM 117 C SER A 10 0.870 -7.345 0.376 1.00 0.00 C ATOM 118 O SER A 10 0.617 -7.322 -0.813 1.00 0.00 O ATOM 119 CB SER A 10 2.418 -7.389 2.358 1.00 0.00 C ATOM 120 OG SER A 10 2.085 -6.024 2.569 1.00 0.00 O ATOM 0 H SER A 10 2.973 -6.070 -0.262 1.00 0.00 H new ATOM 0 HA SER A 10 2.387 -8.781 0.671 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.767 -8.030 2.952 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.440 -7.581 2.686 1.00 0.00 H new ATOM 0 HG SER A 10 2.177 -5.808 3.521 1.00 0.00 H new ATOM 126 N GLY A 11 -0.040 -7.054 1.271 1.00 0.00 N ATOM 127 CA GLY A 11 -1.422 -6.685 0.853 1.00 0.00 C ATOM 128 C GLY A 11 -2.081 -5.850 1.954 1.00 0.00 C ATOM 129 O GLY A 11 -1.763 -5.990 3.116 1.00 0.00 O ATOM 0 H GLY A 11 0.118 -7.057 2.279 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.393 -6.120 -0.079 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.008 -7.584 0.663 1.00 0.00 H new ATOM 133 N LYS A 12 -2.993 -4.981 1.593 1.00 0.00 N ATOM 134 CA LYS A 12 -3.679 -4.125 2.614 1.00 0.00 C ATOM 135 C LYS A 12 -2.686 -3.170 3.276 1.00 0.00 C ATOM 136 O LYS A 12 -2.845 -1.966 3.236 1.00 0.00 O ATOM 137 CB LYS A 12 -4.273 -5.101 3.637 1.00 0.00 C ATOM 138 CG LYS A 12 -5.766 -5.284 3.353 1.00 0.00 C ATOM 139 CD LYS A 12 -6.387 -6.192 4.417 1.00 0.00 C ATOM 140 CE LYS A 12 -5.626 -7.519 4.467 1.00 0.00 C ATOM 141 NZ LYS A 12 -5.812 -8.120 3.117 1.00 0.00 N ATOM 0 H LYS A 12 -3.294 -4.826 0.631 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.451 -3.500 2.165 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.760 -6.061 3.581 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.127 -4.720 4.648 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.267 -4.316 3.350 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.907 -5.718 2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.352 -5.704 5.391 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.437 -6.372 4.188 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.570 -7.361 4.687 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.020 -8.171 5.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.661 -9.148 3.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.778 -7.929 2.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.127 -7.704 2.454 1.00 0.00 H new ATOM 155 N LYS A 13 -1.673 -3.712 3.878 1.00 0.00 N ATOM 156 CA LYS A 13 -0.631 -2.881 4.559 1.00 0.00 C ATOM 157 C LYS A 13 -0.443 -1.548 3.852 1.00 0.00 C ATOM 158 O LYS A 13 -0.840 -0.510 4.343 1.00 0.00 O ATOM 159 CB LYS A 13 0.646 -3.725 4.484 1.00 0.00 C ATOM 160 CG LYS A 13 1.877 -2.850 4.744 1.00 0.00 C ATOM 161 CD LYS A 13 2.585 -3.325 6.015 1.00 0.00 C ATOM 162 CE LYS A 13 2.900 -2.122 6.908 1.00 0.00 C ATOM 163 NZ LYS A 13 3.964 -2.600 7.836 1.00 0.00 N ATOM 0 H LYS A 13 -1.513 -4.718 3.932 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.907 -2.638 5.585 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.602 -4.530 5.218 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.724 -4.192 3.502 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.559 -2.902 3.895 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.579 -1.807 4.850 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.954 -4.034 6.552 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.505 -3.850 5.757 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.243 -1.272 6.319 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.016 -1.795 7.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.234 -1.830 8.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.607 -3.405 8.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.795 -2.899 7.287 1.00 0.00 H new ATOM 177 N TYR A 14 0.161 -1.583 2.712 1.00 0.00 N ATOM 178 CA TYR A 14 0.402 -0.338 1.935 1.00 0.00 C ATOM 179 C TYR A 14 -0.755 0.645 2.112 1.00 0.00 C ATOM 180 O TYR A 14 -0.553 1.800 2.425 1.00 0.00 O ATOM 181 CB TYR A 14 0.486 -0.822 0.502 1.00 0.00 C ATOM 182 CG TYR A 14 1.000 0.292 -0.384 1.00 0.00 C ATOM 183 CD1 TYR A 14 0.265 1.478 -0.524 1.00 0.00 C ATOM 184 CD2 TYR A 14 2.219 0.144 -1.058 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.748 2.510 -1.337 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.700 1.179 -1.868 1.00 0.00 C ATOM 187 CZ TYR A 14 1.966 2.361 -2.006 1.00 0.00 C ATOM 188 OH TYR A 14 2.443 3.379 -2.806 1.00 0.00 O ATOM 0 H TYR A 14 0.507 -2.435 2.271 1.00 0.00 H new ATOM 0 HA TYR A 14 1.298 0.195 2.254 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.148 -1.685 0.438 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.496 -1.148 0.160 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.674 1.595 -0.004 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.787 -0.768 -0.953 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.179 3.422 -1.447 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.640 1.064 -2.387 1.00 0.00 H new ATOM 0 HH TYR A 14 3.302 3.113 -3.196 1.00 0.00 H new ATOM 198 N LYS A 15 -1.968 0.205 1.932 1.00 0.00 N ATOM 199 CA LYS A 15 -3.108 1.142 2.114 1.00 0.00 C ATOM 200 C LYS A 15 -2.932 1.878 3.442 1.00 0.00 C ATOM 201 O LYS A 15 -3.078 3.082 3.525 1.00 0.00 O ATOM 202 CB LYS A 15 -4.363 0.269 2.136 1.00 0.00 C ATOM 203 CG LYS A 15 -5.276 0.669 0.976 1.00 0.00 C ATOM 204 CD LYS A 15 -6.599 1.209 1.522 1.00 0.00 C ATOM 205 CE LYS A 15 -7.316 2.002 0.427 1.00 0.00 C ATOM 206 NZ LYS A 15 -7.821 3.229 1.105 1.00 0.00 N ATOM 0 H LYS A 15 -2.217 -0.749 1.670 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.171 1.890 1.323 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.090 -0.783 2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.887 0.389 3.084 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.789 1.427 0.362 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.461 -0.192 0.333 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.228 0.386 1.861 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.415 1.847 2.387 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.636 2.253 -0.387 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.134 1.426 -0.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.325 3.824 0.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.471 2.960 1.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.020 3.761 1.501 1.00 0.00 H new ATOM 220 N GLN A 16 -2.599 1.155 4.478 1.00 0.00 N ATOM 221 CA GLN A 16 -2.393 1.796 5.808 1.00 0.00 C ATOM 222 C GLN A 16 -1.008 2.451 5.864 1.00 0.00 C ATOM 223 O GLN A 16 -0.754 3.327 6.667 1.00 0.00 O ATOM 224 CB GLN A 16 -2.468 0.654 6.831 1.00 0.00 C ATOM 225 CG GLN A 16 -3.608 -0.310 6.479 1.00 0.00 C ATOM 226 CD GLN A 16 -4.650 -0.291 7.601 1.00 0.00 C ATOM 227 OE1 GLN A 16 -5.140 0.758 7.973 1.00 0.00 O ATOM 228 NE2 GLN A 16 -5.013 -1.413 8.161 1.00 0.00 N ATOM 0 H GLN A 16 -2.461 0.145 4.459 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.135 2.570 6.004 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.521 0.114 6.852 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.625 1.062 7.829 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.068 -0.018 5.535 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.218 -1.319 6.346 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.603 -2.294 7.850 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.706 -1.409 8.909 1.00 0.00 H new ATOM 237 N CYS A 17 -0.105 2.019 5.024 1.00 0.00 N ATOM 238 CA CYS A 17 1.270 2.602 5.035 1.00 0.00 C ATOM 239 C CYS A 17 1.404 3.709 3.984 1.00 0.00 C ATOM 240 O CYS A 17 1.605 4.862 4.308 1.00 0.00 O ATOM 241 CB CYS A 17 2.193 1.428 4.695 1.00 0.00 C ATOM 242 SG CYS A 17 3.848 2.046 4.290 1.00 0.00 S ATOM 0 H CYS A 17 -0.260 1.287 4.330 1.00 0.00 H new ATOM 0 HA CYS A 17 1.512 3.058 5.995 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.248 0.740 5.539 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.788 0.867 3.853 1.00 0.00 H new ATOM 0 HG CYS A 17 4.017 2.022 3.001 1.00 0.00 H new ATOM 247 N HIS A 18 1.310 3.366 2.730 1.00 0.00 N ATOM 248 CA HIS A 18 1.450 4.396 1.661 1.00 0.00 C ATOM 249 C HIS A 18 0.101 4.686 0.992 1.00 0.00 C ATOM 250 O HIS A 18 0.033 5.376 -0.006 1.00 0.00 O ATOM 251 CB HIS A 18 2.422 3.779 0.658 1.00 0.00 C ATOM 252 CG HIS A 18 3.822 3.842 1.208 1.00 0.00 C ATOM 253 ND1 HIS A 18 4.586 2.704 1.395 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.610 4.893 1.609 1.00 0.00 C ATOM 255 CE1 HIS A 18 5.777 3.089 1.885 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.845 4.414 2.037 1.00 0.00 N ATOM 0 H HIS A 18 1.142 2.416 2.398 1.00 0.00 H new ATOM 0 HA HIS A 18 1.804 5.348 2.056 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.145 2.744 0.458 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.369 4.313 -0.291 1.00 0.00 H new ATOM 0 HD1 HIS A 18 4.298 1.746 1.197 1.00 0.00 H new ATOM 0 HD2 HIS A 18 4.316 5.932 1.594 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.581 2.410 2.126 1.00 0.00 H new ATOM 264 N GLY A 19 -0.972 4.171 1.527 1.00 0.00 N ATOM 265 CA GLY A 19 -2.303 4.431 0.907 1.00 0.00 C ATOM 266 C GLY A 19 -2.858 5.757 1.424 1.00 0.00 C ATOM 267 O GLY A 19 -3.470 6.511 0.695 1.00 0.00 O ATOM 0 H GLY A 19 -0.986 3.585 2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.210 4.462 -0.179 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.991 3.620 1.145 1.00 0.00 H new