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+ -120:sc= 0.123 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -10:sc= 1.07 USER MOD Single : A 12 ASN : amide:sc= -0.0585 X(o=-0.059,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.118 4.372 3.455 1.00 0.00 N ATOM 2 CA GLY A 1 -6.685 4.782 3.508 1.00 0.00 C ATOM 3 C GLY A 1 -5.952 4.304 2.251 1.00 0.00 C ATOM 4 O GLY A 1 -6.550 3.700 1.380 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.722 5.218 3.487 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.298 3.851 2.573 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.334 3.761 4.268 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.612 5.866 3.590 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.212 4.363 4.396 1.00 0.00 H new ATOM 10 N CYS A 2 -4.671 4.593 2.198 1.00 0.00 N ATOM 11 CA CYS A 2 -3.819 4.193 1.038 1.00 0.00 C ATOM 12 C CYS A 2 -3.976 2.671 0.863 1.00 0.00 C ATOM 13 O CYS A 2 -4.504 2.208 -0.129 1.00 0.00 O ATOM 14 CB CYS A 2 -2.360 4.584 1.358 1.00 0.00 C ATOM 15 SG CYS A 2 -1.119 4.441 0.049 1.00 0.00 S ATOM 0 H CYS A 2 -4.173 5.101 2.929 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.109 4.690 0.112 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.362 5.619 1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.029 3.971 2.196 1.00 0.00 H new ATOM 20 N CYS A 3 -3.502 1.953 1.850 1.00 0.00 N ATOM 21 CA CYS A 3 -3.572 0.468 1.864 1.00 0.00 C ATOM 22 C CYS A 3 -4.705 0.074 2.826 1.00 0.00 C ATOM 23 O CYS A 3 -4.486 -0.177 3.996 1.00 0.00 O ATOM 24 CB CYS A 3 -2.224 -0.052 2.337 1.00 0.00 C ATOM 25 SG CYS A 3 -2.057 -1.846 2.487 1.00 0.00 S ATOM 0 H CYS A 3 -3.054 2.355 2.674 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.781 0.044 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.460 0.305 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.009 0.393 3.309 1.00 0.00 H new ATOM 30 N SER A 4 -5.894 0.039 2.279 1.00 0.00 N ATOM 31 CA SER A 4 -7.113 -0.318 3.052 1.00 0.00 C ATOM 32 C SER A 4 -6.989 -1.691 3.724 1.00 0.00 C ATOM 33 O SER A 4 -7.473 -1.894 4.822 1.00 0.00 O ATOM 34 CB SER A 4 -8.301 -0.299 2.085 1.00 0.00 C ATOM 35 OG SER A 4 -8.337 1.038 1.601 1.00 0.00 O ATOM 0 H SER A 4 -6.070 0.251 1.297 1.00 0.00 H new ATOM 0 HA SER A 4 -7.254 0.406 3.855 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.164 -1.013 1.273 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.230 -0.565 2.590 1.00 0.00 H new ATOM 0 HG SER A 4 -9.077 1.136 0.967 1.00 0.00 H new ATOM 41 N TYR A 5 -6.338 -2.589 3.032 1.00 0.00 N ATOM 42 CA TYR A 5 -6.132 -3.973 3.551 1.00 0.00 C ATOM 43 C TYR A 5 -5.034 -3.980 4.639 1.00 0.00 C ATOM 44 O TYR A 5 -4.062 -3.263 4.499 1.00 0.00 O ATOM 45 CB TYR A 5 -5.735 -4.855 2.367 1.00 0.00 C ATOM 46 CG TYR A 5 -6.882 -4.879 1.342 1.00 0.00 C ATOM 47 CD1 TYR A 5 -6.943 -3.943 0.326 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.872 -5.840 1.424 1.00 0.00 C ATOM 49 CE1 TYR A 5 -7.976 -3.967 -0.588 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.904 -5.865 0.509 1.00 0.00 C ATOM 51 CZ TYR A 5 -8.963 -4.928 -0.504 1.00 0.00 C ATOM 52 OH TYR A 5 -9.994 -4.953 -1.419 1.00 0.00 O ATOM 0 H TYR A 5 -5.933 -2.418 2.112 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.045 -4.353 4.010 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.826 -4.473 1.903 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.517 -5.867 2.710 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.176 -3.187 0.247 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.837 -6.578 2.212 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -8.013 -3.228 -1.375 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.671 -6.622 0.585 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.598 -5.696 -1.211 1.00 0.00 H new ATOM 62 N PRO A 6 -5.198 -4.769 5.683 1.00 0.00 N ATOM 63 CA PRO A 6 -4.209 -4.842 6.804 1.00 0.00 C ATOM 64 C PRO A 6 -2.755 -5.143 6.363 1.00 0.00 C ATOM 65 O PRO A 6 -1.877 -4.378 6.713 1.00 0.00 O ATOM 66 CB PRO A 6 -4.749 -5.911 7.769 1.00 0.00 C ATOM 67 CG PRO A 6 -6.079 -6.428 7.200 1.00 0.00 C ATOM 68 CD PRO A 6 -6.370 -5.677 5.891 1.00 0.00 C ATOM 0 HA PRO A 6 -4.124 -3.864 7.277 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.035 -6.728 7.873 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.897 -5.489 8.763 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.022 -7.501 7.017 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.885 -6.269 7.916 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.482 -6.370 5.057 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.298 -5.110 5.962 1.00 0.00 H new ATOM 76 N PRO A 7 -2.508 -6.209 5.625 1.00 0.00 N ATOM 77 CA PRO A 7 -1.124 -6.605 5.232 1.00 0.00 C ATOM 78 C PRO A 7 -0.625 -5.614 4.171 1.00 0.00 C ATOM 79 O PRO A 7 -0.985 -5.703 3.013 1.00 0.00 O ATOM 80 CB PRO A 7 -1.246 -8.027 4.709 1.00 0.00 C ATOM 81 CG PRO A 7 -2.693 -8.142 4.231 1.00 0.00 C ATOM 82 CD PRO A 7 -3.521 -7.161 5.074 1.00 0.00 C ATOM 0 HA PRO A 7 -0.402 -6.579 6.048 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.544 -8.211 3.895 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.028 -8.756 5.489 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.770 -7.900 3.171 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.060 -9.161 4.353 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.265 -6.644 4.468 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.059 -7.675 5.870 1.00 0.00 H new ATOM 90 N CYS A 8 0.190 -4.700 4.625 1.00 0.00 N ATOM 91 CA CYS A 8 0.769 -3.654 3.727 1.00 0.00 C ATOM 92 C CYS A 8 2.296 -3.764 3.663 1.00 0.00 C ATOM 93 O CYS A 8 2.980 -3.640 4.660 1.00 0.00 O ATOM 94 CB CYS A 8 0.328 -2.295 4.274 1.00 0.00 C ATOM 95 SG CYS A 8 -1.468 -2.114 4.400 1.00 0.00 S ATOM 0 H CYS A 8 0.485 -4.632 5.599 1.00 0.00 H new ATOM 0 HA CYS A 8 0.411 -3.784 2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.770 -2.149 5.260 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.720 -1.508 3.629 1.00 0.00 H new ATOM 100 N PHE A 9 2.762 -3.997 2.463 1.00 0.00 N ATOM 101 CA PHE A 9 4.216 -4.142 2.162 1.00 0.00 C ATOM 102 C PHE A 9 5.067 -3.001 2.746 1.00 0.00 C ATOM 103 O PHE A 9 6.033 -3.242 3.444 1.00 0.00 O ATOM 104 CB PHE A 9 4.354 -4.220 0.617 1.00 0.00 C ATOM 105 CG PHE A 9 3.794 -2.940 -0.047 1.00 0.00 C ATOM 106 CD1 PHE A 9 2.433 -2.782 -0.248 1.00 0.00 C ATOM 107 CD2 PHE A 9 4.648 -1.925 -0.438 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.937 -1.632 -0.823 1.00 0.00 C ATOM 109 CE2 PHE A 9 4.152 -0.774 -1.014 1.00 0.00 C ATOM 110 CZ PHE A 9 2.796 -0.627 -1.206 1.00 0.00 C ATOM 0 H PHE A 9 2.163 -4.097 1.643 1.00 0.00 H new ATOM 0 HA PHE A 9 4.597 -5.046 2.636 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.402 -4.347 0.346 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.820 -5.093 0.243 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.754 -3.568 0.049 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.712 -2.034 -0.291 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.873 -1.519 -0.973 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.828 0.013 -1.315 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.408 0.275 -1.656 1.00 0.00 H new ATOM 120 N ALA A 10 4.671 -1.793 2.440 1.00 0.00 N ATOM 121 CA ALA A 10 5.386 -0.585 2.925 1.00 0.00 C ATOM 122 C ALA A 10 5.283 -0.454 4.446 1.00 0.00 C ATOM 123 O ALA A 10 6.171 0.077 5.084 1.00 0.00 O ATOM 124 CB ALA A 10 4.779 0.655 2.266 1.00 0.00 C ATOM 0 H ALA A 10 3.858 -1.593 1.857 1.00 0.00 H new ATOM 0 HA ALA A 10 6.440 -0.677 2.661 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.300 1.546 2.618 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.881 0.579 1.184 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.723 0.725 2.526 1.00 0.00 H new ATOM 130 N THR A 11 4.184 -0.952 4.963 1.00 0.00 N ATOM 131 CA THR A 11 3.894 -0.918 6.434 1.00 0.00 C ATOM 132 C THR A 11 3.913 0.549 6.900 1.00 0.00 C ATOM 133 O THR A 11 4.294 0.889 8.003 1.00 0.00 O ATOM 134 CB THR A 11 4.977 -1.777 7.163 1.00 0.00 C ATOM 135 OG1 THR A 11 4.885 -3.057 6.547 1.00 0.00 O ATOM 136 CG2 THR A 11 4.595 -2.079 8.627 1.00 0.00 C ATOM 0 H THR A 11 3.452 -1.395 4.407 1.00 0.00 H new ATOM 0 HA THR A 11 2.913 -1.333 6.665 1.00 0.00 H new ATOM 0 HB THR A 11 5.934 -1.258 7.116 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.086 -3.091 5.980 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.378 -2.678 9.091 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.482 -1.143 9.174 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.655 -2.630 8.651 1.00 0.00 H new ATOM 144 N ASN A 12 3.476 1.367 5.979 1.00 0.00 N ATOM 145 CA ASN A 12 3.381 2.834 6.146 1.00 0.00 C ATOM 146 C ASN A 12 1.931 3.284 5.875 1.00 0.00 C ATOM 147 O ASN A 12 1.159 2.536 5.304 1.00 0.00 O ATOM 148 CB ASN A 12 4.340 3.456 5.147 1.00 0.00 C ATOM 149 CG ASN A 12 5.797 3.069 5.451 1.00 0.00 C ATOM 150 OD1 ASN A 12 6.180 2.832 6.579 1.00 0.00 O ATOM 151 ND2 ASN A 12 6.642 2.993 4.461 1.00 0.00 N ATOM 0 H ASN A 12 3.164 1.046 5.063 1.00 0.00 H new ATOM 0 HA ASN A 12 3.642 3.144 7.158 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.079 3.132 4.140 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.238 4.541 5.170 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.613 2.737 4.638 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.332 3.190 3.509 1.00 0.00 H new ATOM 158 N PRO A 13 1.590 4.487 6.285 1.00 0.00 N ATOM 159 CA PRO A 13 0.370 5.182 5.782 1.00 0.00 C ATOM 160 C PRO A 13 0.544 5.456 4.280 1.00 0.00 C ATOM 161 O PRO A 13 -0.402 5.424 3.518 1.00 0.00 O ATOM 162 CB PRO A 13 0.250 6.468 6.599 1.00 0.00 C ATOM 163 CG PRO A 13 1.535 6.596 7.442 1.00 0.00 C ATOM 164 CD PRO A 13 2.350 5.302 7.281 1.00 0.00 C ATOM 0 HA PRO A 13 -0.539 4.592 5.895 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.133 7.331 5.943 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.630 6.435 7.242 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.120 7.456 7.115 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.286 6.760 8.491 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.360 5.513 6.930 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.446 4.776 8.231 1.00 0.00 H new ATOM 172 N ASP A 14 1.775 5.718 3.923 1.00 0.00 N ATOM 173 CA ASP A 14 2.161 6.011 2.518 1.00 0.00 C ATOM 174 C ASP A 14 2.554 4.699 1.819 1.00 0.00 C ATOM 175 O ASP A 14 3.720 4.430 1.596 1.00 0.00 O ATOM 176 CB ASP A 14 3.327 7.004 2.587 1.00 0.00 C ATOM 177 CG ASP A 14 2.871 8.271 3.337 1.00 0.00 C ATOM 178 OD1 ASP A 14 2.950 8.238 4.556 1.00 0.00 O ATOM 179 OD2 ASP A 14 2.468 9.200 2.654 1.00 0.00 O ATOM 0 H ASP A 14 2.556 5.740 4.579 1.00 0.00 H new ATOM 0 HA ASP A 14 1.345 6.445 1.940 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.176 6.551 3.098 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.660 7.262 1.582 1.00 0.00 H new ATOM 184 N CYS A 15 1.556 3.914 1.496 1.00 0.00 N ATOM 185 CA CYS A 15 1.789 2.617 0.816 1.00 0.00 C ATOM 186 C CYS A 15 2.381 2.836 -0.583 1.00 0.00 C ATOM 187 O CYS A 15 3.467 2.386 -0.892 1.00 0.00 O ATOM 188 CB CYS A 15 0.450 1.869 0.732 1.00 0.00 C ATOM 189 SG CYS A 15 -0.885 2.472 -0.334 1.00 0.00 S ATOM 0 H CYS A 15 0.576 4.127 1.681 1.00 0.00 H new ATOM 0 HA CYS A 15 2.507 2.025 1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.672 0.849 0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.051 1.813 1.745 1.00 0.00 H new HETATM 194 N NH2 A 16 1.708 3.525 -1.462 1.00 0.00 N TER 197 NH2 A 16