USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 89 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 Set 1.1: A 1 GLY N :NH3+ -128:sc= 0.0132 (180deg=-1.06) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.0141 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -32:sc= 0.382 USER MOD Single : A 12 ASN : amide:sc= -0.807 K(o=-0.81,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.205 6.516 0.855 1.00 0.00 N ATOM 2 CA GLY A 1 -5.789 5.973 -0.404 1.00 0.00 C ATOM 3 C GLY A 1 -5.527 4.468 -0.470 1.00 0.00 C ATOM 4 O GLY A 1 -6.187 3.699 0.204 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.928 7.063 1.365 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.878 5.730 1.453 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.401 7.134 0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.861 6.170 -0.437 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.347 6.470 -1.268 1.00 0.00 H new ATOM 10 N CYS A 2 -4.567 4.091 -1.281 1.00 0.00 N ATOM 11 CA CYS A 2 -4.219 2.642 -1.425 1.00 0.00 C ATOM 12 C CYS A 2 -3.679 2.199 -0.062 1.00 0.00 C ATOM 13 O CYS A 2 -4.146 1.226 0.490 1.00 0.00 O ATOM 14 CB CYS A 2 -3.149 2.490 -2.517 1.00 0.00 C ATOM 15 SG CYS A 2 -2.621 0.838 -3.042 1.00 0.00 S ATOM 0 H CYS A 2 -4.008 4.726 -1.851 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.076 2.034 -1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.513 3.011 -3.403 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.260 3.022 -2.177 1.00 0.00 H new ATOM 20 N CYS A 3 -2.716 2.932 0.446 1.00 0.00 N ATOM 21 CA CYS A 3 -2.104 2.607 1.778 1.00 0.00 C ATOM 22 C CYS A 3 -3.184 2.512 2.873 1.00 0.00 C ATOM 23 O CYS A 3 -2.991 1.854 3.878 1.00 0.00 O ATOM 24 CB CYS A 3 -1.106 3.706 2.144 1.00 0.00 C ATOM 25 SG CYS A 3 0.317 3.960 1.056 1.00 0.00 S ATOM 0 H CYS A 3 -2.322 3.754 -0.012 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.601 1.643 1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.653 4.647 2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.728 3.494 3.144 1.00 0.00 H new ATOM 30 N SER A 4 -4.288 3.177 2.629 1.00 0.00 N ATOM 31 CA SER A 4 -5.432 3.183 3.594 1.00 0.00 C ATOM 32 C SER A 4 -6.378 2.011 3.269 1.00 0.00 C ATOM 33 O SER A 4 -7.548 2.034 3.604 1.00 0.00 O ATOM 34 CB SER A 4 -6.174 4.528 3.466 1.00 0.00 C ATOM 35 OG SER A 4 -5.185 5.503 3.762 1.00 0.00 O ATOM 0 H SER A 4 -4.447 3.727 1.784 1.00 0.00 H new ATOM 0 HA SER A 4 -5.072 3.065 4.616 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.580 4.665 2.464 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.012 4.588 4.160 1.00 0.00 H new ATOM 0 HG SER A 4 -5.579 6.398 3.700 1.00 0.00 H new ATOM 41 N TYR A 5 -5.821 1.019 2.621 1.00 0.00 N ATOM 42 CA TYR A 5 -6.581 -0.204 2.220 1.00 0.00 C ATOM 43 C TYR A 5 -5.661 -1.382 2.612 1.00 0.00 C ATOM 44 O TYR A 5 -4.563 -1.468 2.096 1.00 0.00 O ATOM 45 CB TYR A 5 -6.823 -0.160 0.689 1.00 0.00 C ATOM 46 CG TYR A 5 -7.752 -1.296 0.221 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.977 -1.507 0.826 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.376 -2.121 -0.822 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.809 -2.520 0.397 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.210 -3.134 -1.250 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.430 -3.340 -0.644 1.00 0.00 C ATOM 52 OH TYR A 5 -10.261 -4.356 -1.071 1.00 0.00 O ATOM 0 H TYR A 5 -4.839 1.007 2.345 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.556 -0.291 2.699 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.260 0.801 0.418 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.868 -0.234 0.168 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.286 -0.872 1.643 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.422 -1.972 -1.306 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.763 -2.672 0.880 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.904 -3.771 -2.067 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.838 -4.834 -1.814 1.00 0.00 H new ATOM 62 N PRO A 6 -6.103 -2.253 3.496 1.00 0.00 N ATOM 63 CA PRO A 6 -5.210 -3.257 4.151 1.00 0.00 C ATOM 64 C PRO A 6 -4.316 -4.085 3.200 1.00 0.00 C ATOM 65 O PRO A 6 -3.135 -4.172 3.469 1.00 0.00 O ATOM 66 CB PRO A 6 -6.136 -4.161 4.981 1.00 0.00 C ATOM 67 CG PRO A 6 -7.562 -3.601 4.864 1.00 0.00 C ATOM 68 CD PRO A 6 -7.521 -2.363 3.958 1.00 0.00 C ATOM 0 HA PRO A 6 -4.477 -2.724 4.757 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.097 -5.187 4.616 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.817 -4.181 6.023 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.232 -4.353 4.449 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.949 -3.338 5.849 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.202 -2.472 3.114 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.827 -1.469 4.501 1.00 0.00 H new ATOM 76 N PRO A 7 -4.844 -4.666 2.139 1.00 0.00 N ATOM 77 CA PRO A 7 -4.023 -5.508 1.216 1.00 0.00 C ATOM 78 C PRO A 7 -2.944 -4.663 0.524 1.00 0.00 C ATOM 79 O PRO A 7 -1.880 -5.166 0.212 1.00 0.00 O ATOM 80 CB PRO A 7 -5.007 -6.119 0.237 1.00 0.00 C ATOM 81 CG PRO A 7 -6.294 -5.316 0.348 1.00 0.00 C ATOM 82 CD PRO A 7 -6.271 -4.584 1.699 1.00 0.00 C ATOM 0 HA PRO A 7 -3.478 -6.291 1.743 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.615 -6.082 -0.779 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.185 -7.168 0.472 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.372 -4.603 -0.472 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.162 -5.973 0.283 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.597 -3.549 1.596 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.937 -5.058 2.420 1.00 0.00 H new ATOM 90 N CYS A 8 -3.243 -3.406 0.300 1.00 0.00 N ATOM 91 CA CYS A 8 -2.241 -2.517 -0.364 1.00 0.00 C ATOM 92 C CYS A 8 -1.095 -2.299 0.629 1.00 0.00 C ATOM 93 O CYS A 8 0.070 -2.423 0.307 1.00 0.00 O ATOM 94 CB CYS A 8 -2.819 -1.145 -0.689 1.00 0.00 C ATOM 95 SG CYS A 8 -1.657 0.004 -1.474 1.00 0.00 S ATOM 0 H CYS A 8 -4.128 -2.962 0.545 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.923 -2.990 -1.293 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.679 -1.275 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.187 -0.694 0.232 1.00 0.00 H new ATOM 100 N PHE A 9 -1.494 -1.977 1.833 1.00 0.00 N ATOM 101 CA PHE A 9 -0.502 -1.726 2.909 1.00 0.00 C ATOM 102 C PHE A 9 0.246 -3.033 3.223 1.00 0.00 C ATOM 103 O PHE A 9 1.369 -3.006 3.688 1.00 0.00 O ATOM 104 CB PHE A 9 -1.243 -1.223 4.157 1.00 0.00 C ATOM 105 CG PHE A 9 -0.182 -0.647 5.106 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.290 0.630 4.865 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.325 -1.362 6.175 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.251 1.185 5.675 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.292 -0.802 6.988 1.00 0.00 C ATOM 110 CZ PHE A 9 1.754 0.474 6.735 1.00 0.00 C ATOM 0 H PHE A 9 -2.470 -1.878 2.113 1.00 0.00 H new ATOM 0 HA PHE A 9 0.220 -0.974 2.591 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.976 -0.462 3.890 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.788 -2.036 4.636 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.100 1.196 4.032 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.035 -2.360 6.375 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.611 2.184 5.477 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.687 -1.363 7.822 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.510 0.912 7.370 1.00 0.00 H new ATOM 120 N ALA A 10 -0.402 -4.141 2.955 1.00 0.00 N ATOM 121 CA ALA A 10 0.224 -5.472 3.218 1.00 0.00 C ATOM 122 C ALA A 10 1.430 -5.647 2.290 1.00 0.00 C ATOM 123 O ALA A 10 2.423 -6.225 2.688 1.00 0.00 O ATOM 124 CB ALA A 10 -0.804 -6.582 2.959 1.00 0.00 C ATOM 0 H ALA A 10 -1.343 -4.179 2.563 1.00 0.00 H new ATOM 0 HA ALA A 10 0.553 -5.530 4.256 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.347 -7.553 3.151 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.660 -6.447 3.620 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.136 -6.536 1.922 1.00 0.00 H new ATOM 130 N THR A 11 1.308 -5.141 1.084 1.00 0.00 N ATOM 131 CA THR A 11 2.437 -5.262 0.111 1.00 0.00 C ATOM 132 C THR A 11 3.321 -4.003 0.215 1.00 0.00 C ATOM 133 O THR A 11 4.366 -3.933 -0.402 1.00 0.00 O ATOM 134 CB THR A 11 1.846 -5.442 -1.330 1.00 0.00 C ATOM 135 OG1 THR A 11 2.968 -5.516 -2.198 1.00 0.00 O ATOM 136 CG2 THR A 11 1.020 -4.254 -1.836 1.00 0.00 C ATOM 0 H THR A 11 0.482 -4.654 0.736 1.00 0.00 H new ATOM 0 HA THR A 11 3.057 -6.130 0.334 1.00 0.00 H new ATOM 0 HB THR A 11 1.192 -6.314 -1.307 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.696 -4.967 -1.839 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.652 -4.468 -2.840 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.175 -4.087 -1.168 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.645 -3.361 -1.861 1.00 0.00 H new ATOM 144 N ASN A 12 2.869 -3.047 0.997 1.00 0.00 N ATOM 145 CA ASN A 12 3.629 -1.779 1.194 1.00 0.00 C ATOM 146 C ASN A 12 3.496 -1.349 2.678 1.00 0.00 C ATOM 147 O ASN A 12 2.914 -0.325 2.990 1.00 0.00 O ATOM 148 CB ASN A 12 3.037 -0.726 0.240 1.00 0.00 C ATOM 149 CG ASN A 12 3.778 0.621 0.362 1.00 0.00 C ATOM 150 OD1 ASN A 12 4.776 0.757 1.043 1.00 0.00 O ATOM 151 ND2 ASN A 12 3.315 1.649 -0.293 1.00 0.00 N ATOM 0 H ASN A 12 1.991 -3.098 1.513 1.00 0.00 H new ATOM 0 HA ASN A 12 4.689 -1.899 0.972 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.100 -1.086 -0.787 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.980 -0.583 0.463 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.789 2.550 -0.229 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.479 1.552 -0.869 1.00 0.00 H new ATOM 158 N PRO A 13 4.048 -2.149 3.565 1.00 0.00 N ATOM 159 CA PRO A 13 3.959 -1.900 5.033 1.00 0.00 C ATOM 160 C PRO A 13 4.820 -0.687 5.410 1.00 0.00 C ATOM 161 O PRO A 13 4.729 -0.162 6.503 1.00 0.00 O ATOM 162 CB PRO A 13 4.436 -3.187 5.699 1.00 0.00 C ATOM 163 CG PRO A 13 5.161 -4.006 4.615 1.00 0.00 C ATOM 164 CD PRO A 13 4.831 -3.384 3.250 1.00 0.00 C ATOM 0 HA PRO A 13 2.947 -1.661 5.360 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.106 -2.967 6.530 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.594 -3.746 6.108 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.237 -3.998 4.787 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.841 -5.048 4.647 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.739 -3.145 2.696 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.252 -4.071 2.633 1.00 0.00 H new ATOM 172 N ASP A 14 5.633 -0.291 4.466 1.00 0.00 N ATOM 173 CA ASP A 14 6.551 0.868 4.641 1.00 0.00 C ATOM 174 C ASP A 14 5.852 2.201 4.338 1.00 0.00 C ATOM 175 O ASP A 14 6.513 3.223 4.302 1.00 0.00 O ATOM 176 CB ASP A 14 7.747 0.661 3.699 1.00 0.00 C ATOM 177 CG ASP A 14 8.430 -0.677 4.037 1.00 0.00 C ATOM 178 OD1 ASP A 14 7.954 -1.676 3.519 1.00 0.00 O ATOM 179 OD2 ASP A 14 9.384 -0.628 4.796 1.00 0.00 O ATOM 0 H ASP A 14 5.698 -0.740 3.552 1.00 0.00 H new ATOM 0 HA ASP A 14 6.879 0.918 5.679 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.413 0.661 2.662 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.456 1.482 3.805 1.00 0.00 H new ATOM 184 N CYS A 15 4.555 2.176 4.132 1.00 0.00 N ATOM 185 CA CYS A 15 3.840 3.459 3.830 1.00 0.00 C ATOM 186 C CYS A 15 3.326 4.105 5.128 1.00 0.00 C ATOM 187 O CYS A 15 2.703 5.148 5.122 1.00 0.00 O ATOM 188 CB CYS A 15 2.659 3.175 2.884 1.00 0.00 C ATOM 189 SG CYS A 15 1.746 4.632 2.315 1.00 0.00 S ATOM 0 H CYS A 15 3.970 1.341 4.159 1.00 0.00 H new ATOM 0 HA CYS A 15 4.535 4.149 3.351 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.036 2.641 2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.963 2.507 3.391 1.00 0.00 H new HETATM 194 N NH2 A 16 3.569 3.518 6.268 1.00 0.00 N TER 197 NH2 A 16