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 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -3.83 K(o=-3.8,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.742 5.179 2.795 1.00 0.00 N ATOM 2 CA GLY A 1 -6.438 5.835 3.093 1.00 0.00 C ATOM 3 C GLY A 1 -5.349 5.254 2.187 1.00 0.00 C ATOM 4 O GLY A 1 -5.540 5.140 0.991 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.479 5.576 3.412 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.996 5.347 1.800 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.663 4.156 2.964 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.518 6.911 2.938 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.174 5.682 4.139 1.00 0.00 H new ATOM 10 N CYS A 2 -4.238 4.906 2.790 1.00 0.00 N ATOM 11 CA CYS A 2 -3.089 4.326 2.047 1.00 0.00 C ATOM 12 C CYS A 2 -3.500 3.036 1.304 1.00 0.00 C ATOM 13 O CYS A 2 -3.735 3.056 0.112 1.00 0.00 O ATOM 14 CB CYS A 2 -1.969 4.032 3.061 1.00 0.00 C ATOM 15 SG CYS A 2 -1.272 5.380 4.048 1.00 0.00 S ATOM 0 H CYS A 2 -4.082 5.005 3.793 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.743 5.033 1.293 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.348 3.283 3.756 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.147 3.572 2.513 1.00 0.00 H new ATOM 20 N CYS A 3 -3.565 1.961 2.050 1.00 0.00 N ATOM 21 CA CYS A 3 -3.944 0.619 1.518 1.00 0.00 C ATOM 22 C CYS A 3 -5.220 0.156 2.245 1.00 0.00 C ATOM 23 O CYS A 3 -5.415 0.464 3.405 1.00 0.00 O ATOM 24 CB CYS A 3 -2.741 -0.260 1.785 1.00 0.00 C ATOM 25 SG CYS A 3 -2.656 -1.964 1.182 1.00 0.00 S ATOM 0 H CYS A 3 -3.361 1.963 3.049 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.177 0.600 0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.873 0.261 1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.614 -0.301 2.867 1.00 0.00 H new ATOM 30 N SER A 4 -6.047 -0.574 1.539 1.00 0.00 N ATOM 31 CA SER A 4 -7.322 -1.085 2.106 1.00 0.00 C ATOM 32 C SER A 4 -7.119 -2.110 3.229 1.00 0.00 C ATOM 33 O SER A 4 -7.655 -1.968 4.310 1.00 0.00 O ATOM 34 CB SER A 4 -8.132 -1.711 0.950 1.00 0.00 C ATOM 35 OG SER A 4 -9.340 -2.164 1.549 1.00 0.00 O ATOM 0 H SER A 4 -5.882 -0.841 0.568 1.00 0.00 H new ATOM 0 HA SER A 4 -7.855 -0.250 2.561 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.330 -0.980 0.166 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.588 -2.535 0.488 1.00 0.00 H new ATOM 0 HG SER A 4 -9.910 -2.576 0.866 1.00 0.00 H new ATOM 41 N TYR A 5 -6.342 -3.112 2.918 1.00 0.00 N ATOM 42 CA TYR A 5 -6.044 -4.202 3.892 1.00 0.00 C ATOM 43 C TYR A 5 -5.025 -3.784 4.975 1.00 0.00 C ATOM 44 O TYR A 5 -4.254 -2.872 4.755 1.00 0.00 O ATOM 45 CB TYR A 5 -5.529 -5.391 3.075 1.00 0.00 C ATOM 46 CG TYR A 5 -6.633 -5.831 2.098 1.00 0.00 C ATOM 47 CD1 TYR A 5 -7.626 -6.698 2.515 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.653 -5.366 0.797 1.00 0.00 C ATOM 49 CE1 TYR A 5 -8.621 -7.091 1.645 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.650 -5.760 -0.071 1.00 0.00 C ATOM 51 CZ TYR A 5 -8.640 -6.625 0.347 1.00 0.00 C ATOM 52 OH TYR A 5 -9.636 -7.019 -0.523 1.00 0.00 O ATOM 0 H TYR A 5 -5.891 -3.223 2.010 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.949 -4.458 4.443 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.629 -5.112 2.528 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.258 -6.215 3.735 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -7.622 -7.070 3.529 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.883 -4.689 0.457 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.391 -7.769 1.982 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.656 -5.389 -1.085 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.495 -6.594 -1.395 1.00 0.00 H new ATOM 62 N PRO A 6 -5.046 -4.443 6.117 1.00 0.00 N ATOM 63 CA PRO A 6 -3.929 -4.363 7.107 1.00 0.00 C ATOM 64 C PRO A 6 -2.549 -4.808 6.546 1.00 0.00 C ATOM 65 O PRO A 6 -1.636 -4.006 6.579 1.00 0.00 O ATOM 66 CB PRO A 6 -4.378 -5.218 8.307 1.00 0.00 C ATOM 67 CG PRO A 6 -5.750 -5.828 7.962 1.00 0.00 C ATOM 68 CD PRO A 6 -6.169 -5.320 6.573 1.00 0.00 C ATOM 0 HA PRO A 6 -3.754 -3.325 7.390 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.650 -6.004 8.510 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.447 -4.607 9.207 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.694 -6.917 7.967 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.491 -5.544 8.710 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.326 -6.148 5.882 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.106 -4.765 6.623 1.00 0.00 H new ATOM 76 N PRO A 7 -2.397 -6.024 6.052 1.00 0.00 N ATOM 77 CA PRO A 7 -1.099 -6.497 5.478 1.00 0.00 C ATOM 78 C PRO A 7 -0.827 -5.733 4.174 1.00 0.00 C ATOM 79 O PRO A 7 -1.394 -6.024 3.138 1.00 0.00 O ATOM 80 CB PRO A 7 -1.269 -7.993 5.264 1.00 0.00 C ATOM 81 CG PRO A 7 -2.776 -8.202 5.146 1.00 0.00 C ATOM 82 CD PRO A 7 -3.436 -7.094 5.978 1.00 0.00 C ATOM 0 HA PRO A 7 -0.242 -6.315 6.126 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.752 -8.325 4.364 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.855 -8.561 6.097 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.095 -8.148 4.105 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.061 -9.187 5.516 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.349 -6.731 5.505 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.711 -7.451 6.970 1.00 0.00 H new ATOM 90 N CYS A 8 0.046 -4.771 4.297 1.00 0.00 N ATOM 91 CA CYS A 8 0.444 -3.911 3.140 1.00 0.00 C ATOM 92 C CYS A 8 1.906 -3.446 3.285 1.00 0.00 C ATOM 93 O CYS A 8 2.642 -3.935 4.120 1.00 0.00 O ATOM 94 CB CYS A 8 -0.496 -2.702 3.104 1.00 0.00 C ATOM 95 SG CYS A 8 -2.272 -2.967 2.891 1.00 0.00 S ATOM 0 H CYS A 8 0.513 -4.538 5.173 1.00 0.00 H new ATOM 0 HA CYS A 8 0.368 -4.478 2.212 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.356 -2.151 4.034 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.163 -2.052 2.295 1.00 0.00 H new ATOM 100 N PHE A 9 2.262 -2.506 2.446 1.00 0.00 N ATOM 101 CA PHE A 9 3.630 -1.910 2.417 1.00 0.00 C ATOM 102 C PHE A 9 3.934 -1.054 3.670 1.00 0.00 C ATOM 103 O PHE A 9 3.844 0.160 3.656 1.00 0.00 O ATOM 104 CB PHE A 9 3.716 -1.085 1.103 1.00 0.00 C ATOM 105 CG PHE A 9 2.636 0.026 0.948 1.00 0.00 C ATOM 106 CD1 PHE A 9 1.648 0.295 1.892 1.00 0.00 C ATOM 107 CD2 PHE A 9 2.662 0.796 -0.202 1.00 0.00 C ATOM 108 CE1 PHE A 9 0.726 1.298 1.685 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.739 1.800 -0.408 1.00 0.00 C ATOM 110 CZ PHE A 9 0.771 2.051 0.537 1.00 0.00 C ATOM 0 H PHE A 9 1.629 -2.112 1.750 1.00 0.00 H new ATOM 0 HA PHE A 9 4.389 -2.692 2.436 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.701 -0.622 1.047 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.636 -1.768 0.258 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.604 -0.290 2.799 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.418 0.607 -0.950 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.034 1.493 2.427 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.776 2.390 -1.312 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.049 2.838 0.377 1.00 0.00 H new ATOM 120 N ALA A 10 4.294 -1.740 4.726 1.00 0.00 N ATOM 121 CA ALA A 10 4.626 -1.093 6.034 1.00 0.00 C ATOM 122 C ALA A 10 5.622 0.080 5.949 1.00 0.00 C ATOM 123 O ALA A 10 5.687 0.888 6.855 1.00 0.00 O ATOM 124 CB ALA A 10 5.191 -2.172 6.966 1.00 0.00 C ATOM 0 H ALA A 10 4.374 -2.757 4.735 1.00 0.00 H new ATOM 0 HA ALA A 10 3.701 -0.656 6.409 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.442 -1.726 7.929 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.446 -2.954 7.111 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.088 -2.604 6.521 1.00 0.00 H new ATOM 130 N THR A 11 6.364 0.138 4.870 1.00 0.00 N ATOM 131 CA THR A 11 7.366 1.228 4.675 1.00 0.00 C ATOM 132 C THR A 11 7.373 1.706 3.210 1.00 0.00 C ATOM 133 O THR A 11 8.168 1.280 2.393 1.00 0.00 O ATOM 134 CB THR A 11 8.747 0.654 5.149 1.00 0.00 C ATOM 135 OG1 THR A 11 9.703 1.665 4.858 1.00 0.00 O ATOM 136 CG2 THR A 11 9.212 -0.614 4.393 1.00 0.00 C ATOM 0 H THR A 11 6.315 -0.535 4.105 1.00 0.00 H new ATOM 0 HA THR A 11 7.124 2.115 5.260 1.00 0.00 H new ATOM 0 HB THR A 11 8.649 0.382 6.200 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.593 1.363 5.135 1.00 0.00 H new ATOM 0 HG21 THR A 11 10.175 -0.940 4.787 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.477 -1.408 4.528 1.00 0.00 H new ATOM 0 HG23 THR A 11 9.312 -0.388 3.331 1.00 0.00 H new ATOM 144 N ASN A 12 6.455 2.600 2.932 1.00 0.00 N ATOM 145 CA ASN A 12 6.317 3.176 1.558 1.00 0.00 C ATOM 146 C ASN A 12 6.064 4.699 1.668 1.00 0.00 C ATOM 147 O ASN A 12 5.219 5.104 2.443 1.00 0.00 O ATOM 148 CB ASN A 12 5.140 2.479 0.862 1.00 0.00 C ATOM 149 CG ASN A 12 4.974 3.021 -0.563 1.00 0.00 C ATOM 150 OD1 ASN A 12 5.410 2.422 -1.526 1.00 0.00 O ATOM 151 ND2 ASN A 12 4.349 4.150 -0.737 1.00 0.00 N ATOM 0 H ASN A 12 5.785 2.960 3.611 1.00 0.00 H new ATOM 0 HA ASN A 12 7.226 3.019 0.977 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.311 1.403 0.832 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.224 2.641 1.430 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.228 4.526 -1.677 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.980 4.658 0.067 1.00 0.00 H new ATOM 158 N PRO A 13 6.782 5.502 0.906 1.00 0.00 N ATOM 159 CA PRO A 13 6.673 6.990 0.979 1.00 0.00 C ATOM 160 C PRO A 13 5.282 7.462 0.535 1.00 0.00 C ATOM 161 O PRO A 13 4.646 8.246 1.214 1.00 0.00 O ATOM 162 CB PRO A 13 7.785 7.534 0.079 1.00 0.00 C ATOM 163 CG PRO A 13 8.297 6.353 -0.760 1.00 0.00 C ATOM 164 CD PRO A 13 7.780 5.059 -0.115 1.00 0.00 C ATOM 0 HA PRO A 13 6.791 7.357 1.999 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.407 8.329 -0.564 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.591 7.962 0.676 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.945 6.434 -1.788 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.386 6.353 -0.795 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.321 4.405 -0.857 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.592 4.497 0.346 1.00 0.00 H new ATOM 172 N ASP A 14 4.863 6.958 -0.598 1.00 0.00 N ATOM 173 CA ASP A 14 3.528 7.320 -1.165 1.00 0.00 C ATOM 174 C ASP A 14 2.480 6.338 -0.603 1.00 0.00 C ATOM 175 O ASP A 14 1.838 5.596 -1.321 1.00 0.00 O ATOM 176 CB ASP A 14 3.638 7.239 -2.708 1.00 0.00 C ATOM 177 CG ASP A 14 2.303 7.643 -3.365 1.00 0.00 C ATOM 178 OD1 ASP A 14 1.994 8.822 -3.285 1.00 0.00 O ATOM 179 OD2 ASP A 14 1.666 6.756 -3.909 1.00 0.00 O ATOM 0 H ASP A 14 5.399 6.300 -1.164 1.00 0.00 H new ATOM 0 HA ASP A 14 3.220 8.329 -0.891 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.435 7.895 -3.057 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.906 6.226 -3.007 1.00 0.00 H new ATOM 184 N CYS A 15 2.358 6.379 0.700 1.00 0.00 N ATOM 185 CA CYS A 15 1.405 5.512 1.440 1.00 0.00 C ATOM 186 C CYS A 15 -0.037 5.792 0.973 1.00 0.00 C ATOM 187 O CYS A 15 -0.595 5.082 0.161 1.00 0.00 O ATOM 188 CB CYS A 15 1.586 5.815 2.936 1.00 0.00 C ATOM 189 SG CYS A 15 0.681 4.879 4.194 1.00 0.00 S ATOM 0 H CYS A 15 2.902 7.002 1.297 1.00 0.00 H new ATOM 0 HA CYS A 15 1.598 4.456 1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.647 5.704 3.158 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.338 6.867 3.081 1.00 0.00 H new HETATM 194 N NH2 A 16 -0.679 6.822 1.452 1.00 0.00 N TER 197 NH2 A 16