USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 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 80:sc= 0.55 USER MOD Single : A 12 ASN : amide:sc= -0.11 K(o=-0.11,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.123 6.977 -16.081 1.00 0.00 N ATOM 2 CA GLY A 1 17.840 7.038 -15.357 1.00 0.00 C ATOM 3 C GLY A 1 17.905 8.026 -14.182 1.00 0.00 C ATOM 4 O GLY A 1 18.387 7.669 -13.104 1.00 0.00 O ATOM 0 H1 GLY A 1 19.046 6.301 -16.868 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.356 7.919 -16.455 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.874 6.667 -15.431 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.048 7.338 -16.043 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.582 6.046 -14.986 1.00 0.00 H new ATOM 10 N CYS A 2 17.404 9.256 -14.398 1.00 0.00 N ATOM 11 CA CYS A 2 17.407 10.328 -13.364 1.00 0.00 C ATOM 12 C CYS A 2 16.323 10.154 -12.257 1.00 0.00 C ATOM 13 O CYS A 2 16.664 10.217 -11.073 1.00 0.00 O ATOM 14 CB CYS A 2 17.286 11.702 -14.056 1.00 0.00 C ATOM 15 SG CYS A 2 17.538 13.027 -12.859 1.00 0.00 S ATOM 0 H CYS A 2 16.987 9.542 -15.284 1.00 0.00 H new ATOM 0 HA CYS A 2 18.357 10.256 -12.834 1.00 0.00 H new ATOM 0 HB2 CYS A 2 18.022 11.780 -14.856 1.00 0.00 H new ATOM 0 HB3 CYS A 2 16.303 11.800 -14.516 1.00 0.00 H new ATOM 20 N CYS A 3 15.044 9.920 -12.629 1.00 0.00 N ATOM 21 CA CYS A 3 13.946 9.659 -11.655 1.00 0.00 C ATOM 22 C CYS A 3 14.042 8.330 -10.827 1.00 0.00 C ATOM 23 O CYS A 3 13.479 8.279 -9.730 1.00 0.00 O ATOM 24 CB CYS A 3 12.597 9.703 -12.408 1.00 0.00 C ATOM 25 SG CYS A 3 12.227 11.315 -13.157 1.00 0.00 S ATOM 0 H CYS A 3 14.740 9.906 -13.603 1.00 0.00 H new ATOM 0 HA CYS A 3 14.038 10.446 -10.906 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.603 8.943 -13.189 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.797 9.442 -11.716 1.00 0.00 H new ATOM 30 N SER A 4 14.766 7.293 -11.303 1.00 0.00 N ATOM 31 CA SER A 4 15.048 6.058 -10.514 1.00 0.00 C ATOM 32 C SER A 4 16.338 6.116 -9.630 1.00 0.00 C ATOM 33 O SER A 4 16.395 5.383 -8.638 1.00 0.00 O ATOM 34 CB SER A 4 15.130 4.851 -11.477 1.00 0.00 C ATOM 35 OG SER A 4 13.891 4.633 -12.145 1.00 0.00 O ATOM 0 H SER A 4 15.172 7.281 -12.239 1.00 0.00 H new ATOM 0 HA SER A 4 14.222 5.957 -9.810 1.00 0.00 H new ATOM 0 HB2 SER A 4 15.916 5.023 -12.212 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.406 3.957 -10.919 1.00 0.00 H new ATOM 0 HG SER A 4 13.975 3.865 -12.748 1.00 0.00 H new ATOM 41 N TYR A 5 17.340 6.969 -9.946 1.00 0.00 N ATOM 42 CA TYR A 5 18.565 7.151 -9.123 1.00 0.00 C ATOM 43 C TYR A 5 18.313 8.281 -8.061 1.00 0.00 C ATOM 44 O TYR A 5 18.081 9.417 -8.488 1.00 0.00 O ATOM 45 CB TYR A 5 19.738 7.479 -10.093 1.00 0.00 C ATOM 46 CG TYR A 5 21.139 7.623 -9.466 1.00 0.00 C ATOM 47 CD1 TYR A 5 21.744 6.545 -8.806 1.00 0.00 C ATOM 48 CD2 TYR A 5 21.839 8.828 -9.588 1.00 0.00 C ATOM 49 CE1 TYR A 5 23.022 6.678 -8.268 1.00 0.00 C ATOM 50 CE2 TYR A 5 23.120 8.956 -9.058 1.00 0.00 C ATOM 51 CZ TYR A 5 23.711 7.882 -8.396 1.00 0.00 C ATOM 52 OH TYR A 5 24.966 8.016 -7.859 1.00 0.00 O ATOM 0 H TYR A 5 17.324 7.554 -10.782 1.00 0.00 H new ATOM 0 HA TYR A 5 18.822 6.251 -8.565 1.00 0.00 H new ATOM 0 HB2 TYR A 5 19.783 6.695 -10.849 1.00 0.00 H new ATOM 0 HB3 TYR A 5 19.501 8.408 -10.611 1.00 0.00 H new ATOM 0 HD1 TYR A 5 21.217 5.607 -8.714 1.00 0.00 H new ATOM 0 HD2 TYR A 5 21.383 9.664 -10.097 1.00 0.00 H new ATOM 0 HE1 TYR A 5 23.479 5.847 -7.751 1.00 0.00 H new ATOM 0 HE2 TYR A 5 23.656 9.888 -9.160 1.00 0.00 H new ATOM 0 HH TYR A 5 25.304 8.918 -8.039 1.00 0.00 H new ATOM 62 N PRO A 6 18.352 8.051 -6.710 1.00 0.00 N ATOM 63 CA PRO A 6 18.018 9.083 -5.688 1.00 0.00 C ATOM 64 C PRO A 6 18.803 10.443 -5.689 1.00 0.00 C ATOM 65 O PRO A 6 18.115 11.459 -5.554 1.00 0.00 O ATOM 66 CB PRO A 6 18.090 8.337 -4.342 1.00 0.00 C ATOM 67 CG PRO A 6 17.899 6.865 -4.703 1.00 0.00 C ATOM 68 CD PRO A 6 18.514 6.717 -6.096 1.00 0.00 C ATOM 0 HA PRO A 6 17.032 9.480 -5.928 1.00 0.00 H new ATOM 0 HB2 PRO A 6 19.048 8.503 -3.848 1.00 0.00 H new ATOM 0 HB3 PRO A 6 17.315 8.680 -3.657 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.394 6.214 -3.982 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.843 6.593 -4.706 1.00 0.00 H new ATOM 0 HD2 PRO A 6 19.564 6.430 -6.039 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.005 5.948 -6.676 1.00 0.00 H new ATOM 76 N PRO A 7 20.157 10.562 -5.870 1.00 0.00 N ATOM 77 CA PRO A 7 20.847 11.869 -6.074 1.00 0.00 C ATOM 78 C PRO A 7 20.344 12.764 -7.251 1.00 0.00 C ATOM 79 O PRO A 7 20.108 13.955 -7.036 1.00 0.00 O ATOM 80 CB PRO A 7 22.332 11.474 -6.217 1.00 0.00 C ATOM 81 CG PRO A 7 22.448 10.112 -5.535 1.00 0.00 C ATOM 82 CD PRO A 7 21.105 9.436 -5.805 1.00 0.00 C ATOM 0 HA PRO A 7 20.637 12.531 -5.234 1.00 0.00 H new ATOM 0 HB2 PRO A 7 22.626 11.417 -7.265 1.00 0.00 H new ATOM 0 HB3 PRO A 7 22.983 12.209 -5.743 1.00 0.00 H new ATOM 0 HG2 PRO A 7 23.275 9.532 -5.945 1.00 0.00 H new ATOM 0 HG3 PRO A 7 22.632 10.217 -4.466 1.00 0.00 H new ATOM 0 HD2 PRO A 7 21.121 8.871 -6.737 1.00 0.00 H new ATOM 0 HD3 PRO A 7 20.842 8.736 -5.012 1.00 0.00 H new ATOM 90 N CYS A 8 20.147 12.189 -8.458 1.00 0.00 N ATOM 91 CA CYS A 8 19.529 12.905 -9.612 1.00 0.00 C ATOM 92 C CYS A 8 18.001 13.221 -9.478 1.00 0.00 C ATOM 93 O CYS A 8 17.565 14.236 -10.026 1.00 0.00 O ATOM 94 CB CYS A 8 19.810 12.102 -10.899 1.00 0.00 C ATOM 95 SG CYS A 8 19.474 13.111 -12.359 1.00 0.00 S ATOM 0 H CYS A 8 20.407 11.225 -8.666 1.00 0.00 H new ATOM 0 HA CYS A 8 19.997 13.889 -9.643 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.849 11.771 -10.909 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.190 11.206 -10.918 1.00 0.00 H new ATOM 100 N PHE A 9 17.203 12.417 -8.736 1.00 0.00 N ATOM 101 CA PHE A 9 15.822 12.791 -8.303 1.00 0.00 C ATOM 102 C PHE A 9 15.778 14.086 -7.419 1.00 0.00 C ATOM 103 O PHE A 9 15.019 15.004 -7.739 1.00 0.00 O ATOM 104 CB PHE A 9 15.162 11.549 -7.629 1.00 0.00 C ATOM 105 CG PHE A 9 13.667 11.677 -7.262 1.00 0.00 C ATOM 106 CD1 PHE A 9 13.283 12.252 -6.044 1.00 0.00 C ATOM 107 CD2 PHE A 9 12.678 11.198 -8.128 1.00 0.00 C ATOM 108 CE1 PHE A 9 11.936 12.364 -5.709 1.00 0.00 C ATOM 109 CE2 PHE A 9 11.331 11.302 -7.790 1.00 0.00 C ATOM 110 CZ PHE A 9 10.961 11.889 -6.583 1.00 0.00 C ATOM 0 H PHE A 9 17.491 11.492 -8.418 1.00 0.00 H new ATOM 0 HA PHE A 9 15.235 13.065 -9.180 1.00 0.00 H new ATOM 0 HB2 PHE A 9 15.277 10.696 -8.298 1.00 0.00 H new ATOM 0 HB3 PHE A 9 15.718 11.318 -6.720 1.00 0.00 H new ATOM 0 HD1 PHE A 9 14.037 12.611 -5.359 1.00 0.00 H new ATOM 0 HD2 PHE A 9 12.961 10.744 -9.066 1.00 0.00 H new ATOM 0 HE1 PHE A 9 11.648 12.819 -4.773 1.00 0.00 H new ATOM 0 HE2 PHE A 9 10.574 10.928 -8.463 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.916 11.976 -6.324 1.00 0.00 H new ATOM 120 N ALA A 10 16.603 14.167 -6.353 1.00 0.00 N ATOM 121 CA ALA A 10 16.786 15.407 -5.546 1.00 0.00 C ATOM 122 C ALA A 10 17.366 16.671 -6.264 1.00 0.00 C ATOM 123 O ALA A 10 17.089 17.786 -5.812 1.00 0.00 O ATOM 124 CB ALA A 10 17.667 15.041 -4.335 1.00 0.00 C ATOM 0 H ALA A 10 17.162 13.381 -6.023 1.00 0.00 H new ATOM 0 HA ALA A 10 15.779 15.729 -5.282 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.824 15.926 -3.718 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.172 14.270 -3.744 1.00 0.00 H new ATOM 0 HB3 ALA A 10 18.629 14.667 -4.685 1.00 0.00 H new ATOM 130 N THR A 11 18.132 16.514 -7.364 1.00 0.00 N ATOM 131 CA THR A 11 18.729 17.649 -8.130 1.00 0.00 C ATOM 132 C THR A 11 17.785 18.191 -9.258 1.00 0.00 C ATOM 133 O THR A 11 17.729 19.411 -9.434 1.00 0.00 O ATOM 134 CB THR A 11 20.129 17.220 -8.678 1.00 0.00 C ATOM 135 OG1 THR A 11 20.955 16.745 -7.617 1.00 0.00 O ATOM 136 CG2 THR A 11 20.923 18.340 -9.376 1.00 0.00 C ATOM 0 H THR A 11 18.359 15.599 -7.753 1.00 0.00 H new ATOM 0 HA THR A 11 18.859 18.490 -7.449 1.00 0.00 H new ATOM 0 HB THR A 11 19.900 16.451 -9.416 1.00 0.00 H new ATOM 0 HG1 THR A 11 20.715 15.819 -7.405 1.00 0.00 H new ATOM 0 HG21 THR A 11 21.879 17.947 -9.722 1.00 0.00 H new ATOM 0 HG22 THR A 11 20.354 18.713 -10.228 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.098 19.154 -8.673 1.00 0.00 H new ATOM 144 N ASN A 12 17.073 17.327 -10.016 1.00 0.00 N ATOM 145 CA ASN A 12 16.304 17.735 -11.220 1.00 0.00 C ATOM 146 C ASN A 12 14.840 18.152 -10.833 1.00 0.00 C ATOM 147 O ASN A 12 14.138 17.316 -10.252 1.00 0.00 O ATOM 148 CB ASN A 12 16.325 16.548 -12.227 1.00 0.00 C ATOM 149 CG ASN A 12 15.680 16.826 -13.601 1.00 0.00 C ATOM 150 OD1 ASN A 12 14.536 16.454 -13.856 1.00 0.00 O ATOM 151 ND2 ASN A 12 16.394 17.479 -14.507 1.00 0.00 N ATOM 0 H ASN A 12 17.013 16.329 -9.813 1.00 0.00 H new ATOM 0 HA ASN A 12 16.759 18.610 -11.685 1.00 0.00 H new ATOM 0 HB2 ASN A 12 17.361 16.249 -12.386 1.00 0.00 H new ATOM 0 HB3 ASN A 12 15.814 15.700 -11.771 1.00 0.00 H new ATOM 0 HD21 ASN A 12 15.995 17.677 -15.425 1.00 0.00 H new ATOM 0 HD22 ASN A 12 17.342 17.784 -14.286 1.00 0.00 H new ATOM 158 N PRO A 13 14.320 19.374 -11.169 1.00 0.00 N ATOM 159 CA PRO A 13 12.896 19.762 -10.934 1.00 0.00 C ATOM 160 C PRO A 13 11.760 18.859 -11.511 1.00 0.00 C ATOM 161 O PRO A 13 10.744 18.676 -10.835 1.00 0.00 O ATOM 162 CB PRO A 13 12.823 21.195 -11.501 1.00 0.00 C ATOM 163 CG PRO A 13 14.252 21.726 -11.429 1.00 0.00 C ATOM 164 CD PRO A 13 15.121 20.497 -11.699 1.00 0.00 C ATOM 0 HA PRO A 13 12.684 19.654 -9.870 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.454 21.195 -12.527 1.00 0.00 H new ATOM 0 HB3 PRO A 13 12.142 21.815 -10.918 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.425 22.507 -12.170 1.00 0.00 H new ATOM 0 HG3 PRO A 13 14.467 22.160 -10.452 1.00 0.00 H new ATOM 0 HD2 PRO A 13 15.323 20.376 -12.763 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.086 20.572 -11.197 1.00 0.00 H new ATOM 172 N ASP A 14 11.934 18.295 -12.727 1.00 0.00 N ATOM 173 CA ASP A 14 10.971 17.330 -13.333 1.00 0.00 C ATOM 174 C ASP A 14 10.807 15.988 -12.543 1.00 0.00 C ATOM 175 O ASP A 14 9.669 15.554 -12.342 1.00 0.00 O ATOM 176 CB ASP A 14 11.368 17.111 -14.819 1.00 0.00 C ATOM 177 CG ASP A 14 10.308 16.402 -15.675 1.00 0.00 C ATOM 178 OD1 ASP A 14 9.380 17.078 -16.172 1.00 0.00 O ATOM 179 OD2 ASP A 14 10.398 15.167 -15.849 1.00 0.00 O ATOM 0 H ASP A 14 12.741 18.491 -13.319 1.00 0.00 H new ATOM 0 HA ASP A 14 9.975 17.769 -13.276 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.587 18.080 -15.268 1.00 0.00 H new ATOM 0 HB3 ASP A 14 12.289 16.529 -14.852 1.00 0.00 H new ATOM 184 N CYS A 15 11.912 15.359 -12.086 1.00 0.00 N ATOM 185 CA CYS A 15 11.863 14.164 -11.203 1.00 0.00 C ATOM 186 C CYS A 15 11.339 14.484 -9.768 1.00 0.00 C ATOM 187 O CYS A 15 10.265 14.019 -9.387 1.00 0.00 O ATOM 188 CB CYS A 15 13.254 13.495 -11.188 1.00 0.00 C ATOM 189 SG CYS A 15 13.617 12.709 -12.767 1.00 0.00 S ATOM 0 H CYS A 15 12.859 15.660 -12.315 1.00 0.00 H new ATOM 0 HA CYS A 15 11.134 13.463 -11.611 1.00 0.00 H new ATOM 0 HB2 CYS A 15 14.017 14.241 -10.967 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.294 12.752 -10.391 1.00 0.00 H new HETATM 194 N NH2 A 16 12.031 15.267 -8.945 1.00 0.00 N TER 197 NH2 A 16