USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=6 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 -19:sc= -8.26! USER MOD Set 1.2: A 8 CYS SG : rot 101:sc= -0.478! USER MOD Set 1.3: A 17 CYS SG : rot -109:sc= -0.337 USER MOD Set 1.4: A 18 HIS : no HD1:sc= -2.65 K(o=-12,f=-15!) USER MOD Single : A 10 SER OG : rot -100:sc= -3.27 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= -0.19 (180deg=-0.324) 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 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 48 N ASP A 4 0.625 -4.241 -1.975 1.00 0.00 N ATOM 49 CA ASP A 4 1.545 -3.685 -0.952 1.00 0.00 C ATOM 50 C ASP A 4 2.977 -3.703 -1.474 1.00 0.00 C ATOM 51 O ASP A 4 3.853 -4.283 -0.864 1.00 0.00 O ATOM 52 CB ASP A 4 1.422 -4.596 0.247 1.00 0.00 C ATOM 53 CG ASP A 4 0.115 -4.317 0.979 1.00 0.00 C ATOM 54 OD1 ASP A 4 -0.763 -3.715 0.382 1.00 0.00 O ATOM 55 OD2 ASP A 4 0.018 -4.712 2.125 1.00 0.00 O ATOM 0 HA ASP A 4 1.297 -2.653 -0.704 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.455 -5.638 -0.072 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.266 -4.442 0.920 1.00 0.00 H new ATOM 60 N PRO A 5 3.171 -3.055 -2.583 1.00 0.00 N ATOM 61 CA PRO A 5 4.519 -2.982 -3.188 1.00 0.00 C ATOM 62 C PRO A 5 5.462 -2.236 -2.236 1.00 0.00 C ATOM 63 O PRO A 5 5.814 -2.760 -1.199 1.00 0.00 O ATOM 64 CB PRO A 5 4.277 -2.227 -4.496 1.00 0.00 C ATOM 65 CG PRO A 5 3.022 -1.452 -4.251 1.00 0.00 C ATOM 66 CD PRO A 5 2.173 -2.326 -3.370 1.00 0.00 C ATOM 0 HA PRO A 5 4.991 -3.948 -3.369 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.111 -1.567 -4.734 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.163 -2.913 -5.336 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.238 -0.499 -3.767 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.512 -1.226 -5.187 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.508 -1.739 -2.737 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.545 -3.000 -3.953 1.00 0.00 H new ATOM 74 N CYS A 6 5.852 -1.024 -2.561 1.00 0.00 N ATOM 75 CA CYS A 6 6.756 -0.246 -1.660 1.00 0.00 C ATOM 76 C CYS A 6 7.725 -1.214 -0.943 1.00 0.00 C ATOM 77 O CYS A 6 8.062 -2.235 -1.509 1.00 0.00 O ATOM 78 CB CYS A 6 5.771 0.480 -0.735 1.00 0.00 C ATOM 79 SG CYS A 6 4.976 -0.688 0.387 1.00 0.00 S ATOM 0 H CYS A 6 5.580 -0.540 -3.417 1.00 0.00 H new ATOM 0 HA CYS A 6 7.415 0.469 -2.153 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.297 1.243 -0.161 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.015 0.993 -1.330 1.00 0.00 H new ATOM 0 HG CYS A 6 5.101 -1.894 -0.082 1.00 0.00 H new ATOM 84 N PRO A 7 8.159 -0.903 0.255 1.00 0.00 N ATOM 85 CA PRO A 7 9.079 -1.793 0.959 1.00 0.00 C ATOM 86 C PRO A 7 8.267 -2.696 1.868 1.00 0.00 C ATOM 87 O PRO A 7 8.755 -3.210 2.856 1.00 0.00 O ATOM 88 CB PRO A 7 9.931 -0.836 1.769 1.00 0.00 C ATOM 89 CG PRO A 7 9.081 0.377 1.968 1.00 0.00 C ATOM 90 CD PRO A 7 7.866 0.255 1.080 1.00 0.00 C ATOM 0 HA PRO A 7 9.678 -2.434 0.312 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.218 -1.276 2.724 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.853 -0.588 1.243 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.781 0.463 3.012 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.642 1.278 1.722 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.956 0.112 1.663 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.720 1.150 0.476 1.00 0.00 H new ATOM 98 N CYS A 8 7.017 -2.881 1.550 1.00 0.00 N ATOM 99 CA CYS A 8 6.174 -3.734 2.413 1.00 0.00 C ATOM 100 C CYS A 8 6.057 -5.138 1.810 1.00 0.00 C ATOM 101 O CYS A 8 6.334 -6.127 2.459 1.00 0.00 O ATOM 102 CB CYS A 8 4.805 -3.056 2.474 1.00 0.00 C ATOM 103 SG CYS A 8 4.944 -1.512 3.410 1.00 0.00 S ATOM 0 H CYS A 8 6.551 -2.480 0.736 1.00 0.00 H new ATOM 0 HA CYS A 8 6.601 -3.845 3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.442 -2.853 1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.079 -3.718 2.947 1.00 0.00 H new ATOM 0 HG CYS A 8 4.998 -0.508 2.586 1.00 0.00 H new ATOM 108 N GLY A 9 5.657 -5.229 0.568 1.00 0.00 N ATOM 109 CA GLY A 9 5.533 -6.570 -0.077 1.00 0.00 C ATOM 110 C GLY A 9 4.479 -7.410 0.650 1.00 0.00 C ATOM 111 O GLY A 9 4.802 -8.270 1.445 1.00 0.00 O ATOM 0 H GLY A 9 5.412 -4.436 -0.025 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.257 -6.454 -1.125 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.495 -7.082 -0.056 1.00 0.00 H new ATOM 115 N SER A 10 3.219 -7.168 0.389 1.00 0.00 N ATOM 116 CA SER A 10 2.159 -7.944 1.067 1.00 0.00 C ATOM 117 C SER A 10 0.771 -7.534 0.543 1.00 0.00 C ATOM 118 O SER A 10 0.549 -7.419 -0.654 1.00 0.00 O ATOM 119 CB SER A 10 2.314 -7.552 2.524 1.00 0.00 C ATOM 120 OG SER A 10 1.816 -6.234 2.710 1.00 0.00 O ATOM 0 H SER A 10 2.887 -6.462 -0.268 1.00 0.00 H new ATOM 0 HA SER A 10 2.243 -9.018 0.902 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.772 -8.251 3.161 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.363 -7.602 2.817 1.00 0.00 H new ATOM 0 HG SER A 10 2.564 -5.602 2.732 1.00 0.00 H new ATOM 126 N GLY A 11 -0.151 -7.280 1.435 1.00 0.00 N ATOM 127 CA GLY A 11 -1.521 -6.857 1.016 1.00 0.00 C ATOM 128 C GLY A 11 -2.148 -5.967 2.100 1.00 0.00 C ATOM 129 O GLY A 11 -2.007 -6.225 3.276 1.00 0.00 O ATOM 0 H GLY A 11 -0.013 -7.348 2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.471 -6.314 0.072 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.146 -7.734 0.847 1.00 0.00 H new ATOM 133 N LYS A 12 -2.833 -4.920 1.700 1.00 0.00 N ATOM 134 CA LYS A 12 -3.490 -3.987 2.681 1.00 0.00 C ATOM 135 C LYS A 12 -2.484 -3.013 3.305 1.00 0.00 C ATOM 136 O LYS A 12 -2.748 -1.835 3.443 1.00 0.00 O ATOM 137 CB LYS A 12 -4.121 -4.871 3.769 1.00 0.00 C ATOM 138 CG LYS A 12 -4.848 -6.063 3.132 1.00 0.00 C ATOM 139 CD LYS A 12 -4.457 -7.358 3.854 1.00 0.00 C ATOM 140 CE LYS A 12 -4.444 -7.127 5.369 1.00 0.00 C ATOM 141 NZ LYS A 12 -4.965 -8.392 5.957 1.00 0.00 N ATOM 0 H LYS A 12 -2.968 -4.667 0.721 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.236 -3.375 2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.348 -5.229 4.449 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.822 -4.284 4.363 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.926 -5.916 3.189 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.592 -6.134 2.075 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.162 -8.151 3.604 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.474 -7.689 3.519 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.437 -6.911 5.727 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.069 -6.277 5.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.986 -8.310 6.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.927 -8.568 5.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.346 -9.182 5.684 1.00 0.00 H new ATOM 155 N LYS A 13 -1.352 -3.498 3.695 1.00 0.00 N ATOM 156 CA LYS A 13 -0.325 -2.612 4.332 1.00 0.00 C ATOM 157 C LYS A 13 -0.232 -1.275 3.615 1.00 0.00 C ATOM 158 O LYS A 13 -0.717 -0.269 4.089 1.00 0.00 O ATOM 159 CB LYS A 13 1.011 -3.358 4.236 1.00 0.00 C ATOM 160 CG LYS A 13 0.919 -4.709 4.950 1.00 0.00 C ATOM 161 CD LYS A 13 0.796 -4.487 6.460 1.00 0.00 C ATOM 162 CE LYS A 13 -0.679 -4.322 6.833 1.00 0.00 C ATOM 163 NZ LYS A 13 -0.704 -3.192 7.804 1.00 0.00 N ATOM 0 H LYS A 13 -1.080 -4.477 3.605 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.592 -2.398 5.367 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.276 -3.510 3.190 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.804 -2.757 4.682 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.058 -5.267 4.583 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.803 -5.308 4.731 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.226 -5.331 6.999 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.358 -3.601 6.755 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.286 -4.102 5.955 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.079 -5.234 7.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.684 -2.872 7.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.314 -3.508 8.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.131 -2.406 7.436 1.00 0.00 H new ATOM 177 N TYR A 14 0.399 -1.267 2.486 1.00 0.00 N ATOM 178 CA TYR A 14 0.563 -0.013 1.703 1.00 0.00 C ATOM 179 C TYR A 14 -0.652 0.897 1.857 1.00 0.00 C ATOM 180 O TYR A 14 -0.526 2.041 2.238 1.00 0.00 O ATOM 181 CB TYR A 14 0.707 -0.497 0.277 1.00 0.00 C ATOM 182 CG TYR A 14 1.201 0.631 -0.595 1.00 0.00 C ATOM 183 CD1 TYR A 14 0.460 1.813 -0.710 1.00 0.00 C ATOM 184 CD2 TYR A 14 2.419 0.503 -1.275 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.933 2.863 -1.503 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.892 1.554 -2.067 1.00 0.00 C ATOM 187 CZ TYR A 14 2.151 2.735 -2.180 1.00 0.00 C ATOM 188 OH TYR A 14 2.619 3.772 -2.962 1.00 0.00 O ATOM 0 H TYR A 14 0.819 -2.092 2.059 1.00 0.00 H new ATOM 0 HA TYR A 14 1.414 0.582 2.034 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.404 -1.334 0.235 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.252 -0.862 -0.092 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.479 1.914 -0.185 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.993 -0.408 -1.188 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.358 3.773 -1.593 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.830 1.454 -2.592 1.00 0.00 H new ATOM 0 HH TYR A 14 3.478 3.519 -3.360 1.00 0.00 H new ATOM 198 N LYS A 15 -1.830 0.412 1.577 1.00 0.00 N ATOM 199 CA LYS A 15 -3.024 1.279 1.732 1.00 0.00 C ATOM 200 C LYS A 15 -2.924 2.008 3.072 1.00 0.00 C ATOM 201 O LYS A 15 -3.128 3.202 3.165 1.00 0.00 O ATOM 202 CB LYS A 15 -4.215 0.320 1.717 1.00 0.00 C ATOM 203 CG LYS A 15 -4.806 0.269 0.308 1.00 0.00 C ATOM 204 CD LYS A 15 -3.740 -0.204 -0.682 1.00 0.00 C ATOM 205 CE LYS A 15 -3.026 1.012 -1.278 1.00 0.00 C ATOM 206 NZ LYS A 15 -3.200 0.875 -2.751 1.00 0.00 N ATOM 0 H LYS A 15 -2.014 -0.537 1.251 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.118 2.033 0.950 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.898 -0.676 2.027 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.971 0.650 2.429 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.661 -0.406 0.286 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.171 1.255 0.021 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.022 -0.851 -0.179 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.200 -0.794 -1.475 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.460 1.943 -0.914 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.971 1.024 -1.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.737 1.673 -3.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.771 -0.017 -3.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.214 0.873 -2.982 1.00 0.00 H new ATOM 220 N GLN A 16 -2.576 1.288 4.104 1.00 0.00 N ATOM 221 CA GLN A 16 -2.428 1.913 5.447 1.00 0.00 C ATOM 222 C GLN A 16 -1.028 2.521 5.583 1.00 0.00 C ATOM 223 O GLN A 16 -0.816 3.453 6.333 1.00 0.00 O ATOM 224 CB GLN A 16 -2.596 0.765 6.447 1.00 0.00 C ATOM 225 CG GLN A 16 -3.791 -0.115 6.062 1.00 0.00 C ATOM 226 CD GLN A 16 -5.070 0.470 6.665 1.00 0.00 C ATOM 227 OE1 GLN A 16 -5.432 1.594 6.379 1.00 0.00 O ATOM 228 NE2 GLN A 16 -5.775 -0.253 7.491 1.00 0.00 N ATOM 0 H GLN A 16 -2.387 0.286 4.073 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.154 2.709 5.612 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.688 0.163 6.474 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.742 1.167 7.450 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.880 -0.171 4.977 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.638 -1.132 6.423 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.470 -1.197 7.731 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.631 0.125 7.897 1.00 0.00 H new ATOM 237 N CYS A 17 -0.070 1.989 4.870 1.00 0.00 N ATOM 238 CA CYS A 17 1.321 2.525 4.963 1.00 0.00 C ATOM 239 C CYS A 17 1.511 3.689 3.983 1.00 0.00 C ATOM 240 O CYS A 17 1.737 4.815 4.377 1.00 0.00 O ATOM 241 CB CYS A 17 2.229 1.345 4.588 1.00 0.00 C ATOM 242 SG CYS A 17 3.892 1.944 4.191 1.00 0.00 S ATOM 0 H CYS A 17 -0.190 1.206 4.227 1.00 0.00 H new ATOM 0 HA CYS A 17 1.548 2.912 5.956 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.277 0.635 5.414 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.812 0.812 3.734 1.00 0.00 H new ATOM 0 HG CYS A 17 4.097 1.839 2.912 1.00 0.00 H new ATOM 247 N HIS A 18 1.430 3.420 2.710 1.00 0.00 N ATOM 248 CA HIS A 18 1.616 4.501 1.701 1.00 0.00 C ATOM 249 C HIS A 18 0.286 4.852 1.025 1.00 0.00 C ATOM 250 O HIS A 18 0.251 5.592 0.062 1.00 0.00 O ATOM 251 CB HIS A 18 2.589 3.914 0.682 1.00 0.00 C ATOM 252 CG HIS A 18 3.958 3.814 1.293 1.00 0.00 C ATOM 253 ND1 HIS A 18 4.753 2.692 1.136 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.688 4.688 2.058 1.00 0.00 C ATOM 255 CE1 HIS A 18 5.905 2.915 1.793 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.920 4.118 2.373 1.00 0.00 N ATOM 0 H HIS A 18 1.242 2.495 2.323 1.00 0.00 H new ATOM 0 HA HIS A 18 1.987 5.421 2.152 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.248 2.928 0.365 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.622 4.542 -0.208 1.00 0.00 H new ATOM 0 HD2 HIS A 18 4.358 5.668 2.369 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.719 2.207 1.845 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.671 4.530 2.927 1.00 0.00 H new ATOM 264 N GLY A 19 -0.808 4.334 1.513 1.00 0.00 N ATOM 265 CA GLY A 19 -2.119 4.650 0.881 1.00 0.00 C ATOM 266 C GLY A 19 -2.720 5.887 1.550 1.00 0.00 C ATOM 267 O GLY A 19 -3.693 6.445 1.083 1.00 0.00 O ATOM 0 H GLY A 19 -0.850 3.709 2.318 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.987 4.828 -0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.797 3.803 0.982 1.00 0.00 H new