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= -1.6 K(o=-1.6,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.581 4.093 1.481 1.00 0.00 N ATOM 2 CA GLY A 1 -6.988 4.257 0.125 1.00 0.00 C ATOM 3 C GLY A 1 -5.568 3.690 0.125 1.00 0.00 C ATOM 4 O GLY A 1 -5.275 2.759 -0.600 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.547 4.477 1.486 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.609 3.083 1.728 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.002 4.604 2.177 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.598 3.741 -0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.972 5.311 -0.153 1.00 0.00 H new ATOM 10 N CYS A 2 -4.735 4.281 0.948 1.00 0.00 N ATOM 11 CA CYS A 2 -3.312 3.852 1.075 1.00 0.00 C ATOM 12 C CYS A 2 -3.264 2.355 1.429 1.00 0.00 C ATOM 13 O CYS A 2 -3.008 1.533 0.570 1.00 0.00 O ATOM 14 CB CYS A 2 -2.656 4.717 2.174 1.00 0.00 C ATOM 15 SG CYS A 2 -0.906 4.471 2.568 1.00 0.00 S ATOM 0 H CYS A 2 -4.992 5.063 1.551 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.768 3.989 0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.784 5.761 1.889 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.223 4.565 3.092 1.00 0.00 H new ATOM 20 N CYS A 3 -3.511 2.053 2.680 1.00 0.00 N ATOM 21 CA CYS A 3 -3.505 0.644 3.158 1.00 0.00 C ATOM 22 C CYS A 3 -4.955 0.196 3.402 1.00 0.00 C ATOM 23 O CYS A 3 -5.429 0.156 4.522 1.00 0.00 O ATOM 24 CB CYS A 3 -2.681 0.599 4.440 1.00 0.00 C ATOM 25 SG CYS A 3 -2.470 -1.036 5.184 1.00 0.00 S ATOM 0 H CYS A 3 -3.721 2.742 3.402 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.065 -0.032 2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.694 1.012 4.230 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.150 1.254 5.174 1.00 0.00 H new ATOM 30 N SER A 4 -5.619 -0.130 2.321 1.00 0.00 N ATOM 31 CA SER A 4 -7.033 -0.585 2.373 1.00 0.00 C ATOM 32 C SER A 4 -7.166 -1.841 3.245 1.00 0.00 C ATOM 33 O SER A 4 -8.012 -1.914 4.116 1.00 0.00 O ATOM 34 CB SER A 4 -7.490 -0.865 0.935 1.00 0.00 C ATOM 35 OG SER A 4 -7.333 0.381 0.266 1.00 0.00 O ATOM 0 H SER A 4 -5.224 -0.097 1.381 1.00 0.00 H new ATOM 0 HA SER A 4 -7.661 0.185 2.821 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.886 -1.644 0.471 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.525 -1.204 0.906 1.00 0.00 H new ATOM 0 HG SER A 4 -7.605 0.286 -0.671 1.00 0.00 H new ATOM 41 N TYR A 5 -6.308 -2.786 2.966 1.00 0.00 N ATOM 42 CA TYR A 5 -6.271 -4.082 3.700 1.00 0.00 C ATOM 43 C TYR A 5 -5.188 -3.990 4.795 1.00 0.00 C ATOM 44 O TYR A 5 -4.317 -3.153 4.684 1.00 0.00 O ATOM 45 CB TYR A 5 -5.951 -5.165 2.673 1.00 0.00 C ATOM 46 CG TYR A 5 -7.067 -5.201 1.617 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.203 -5.959 1.827 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.953 -4.478 0.445 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.208 -5.991 0.884 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.959 -4.510 -0.499 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.093 -5.267 -0.285 1.00 0.00 C ATOM 52 OH TYR A 5 -10.100 -5.299 -1.229 1.00 0.00 O ATOM 0 H TYR A 5 -5.605 -2.707 2.231 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.218 -4.317 4.187 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.991 -4.962 2.199 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.866 -6.135 3.163 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.304 -6.531 2.737 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.069 -3.883 0.266 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.091 -6.587 1.061 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.858 -3.939 -1.410 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.854 -4.731 -1.989 1.00 0.00 H new ATOM 62 N PRO A 6 -5.242 -4.816 5.817 1.00 0.00 N ATOM 63 CA PRO A 6 -4.198 -4.814 6.890 1.00 0.00 C ATOM 64 C PRO A 6 -2.747 -5.031 6.385 1.00 0.00 C ATOM 65 O PRO A 6 -1.910 -4.197 6.671 1.00 0.00 O ATOM 66 CB PRO A 6 -4.635 -5.899 7.891 1.00 0.00 C ATOM 67 CG PRO A 6 -5.978 -6.477 7.400 1.00 0.00 C ATOM 68 CD PRO A 6 -6.318 -5.829 6.047 1.00 0.00 C ATOM 0 HA PRO A 6 -4.144 -3.826 7.348 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.882 -6.684 7.957 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.743 -5.476 8.890 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.910 -7.560 7.296 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.766 -6.276 8.126 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.338 -6.571 5.249 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.302 -5.360 6.071 1.00 0.00 H new ATOM 76 N PRO A 7 -2.458 -6.097 5.665 1.00 0.00 N ATOM 77 CA PRO A 7 -1.067 -6.406 5.218 1.00 0.00 C ATOM 78 C PRO A 7 -0.715 -5.497 4.029 1.00 0.00 C ATOM 79 O PRO A 7 -1.123 -5.757 2.913 1.00 0.00 O ATOM 80 CB PRO A 7 -1.091 -7.880 4.855 1.00 0.00 C ATOM 81 CG PRO A 7 -2.539 -8.147 4.433 1.00 0.00 C ATOM 82 CD PRO A 7 -3.422 -7.135 5.188 1.00 0.00 C ATOM 0 HA PRO A 7 -0.304 -6.223 5.975 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.395 -8.101 4.046 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.803 -8.502 5.702 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.654 -8.031 3.355 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.829 -9.169 4.676 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.182 -6.704 4.536 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.946 -7.605 6.020 1.00 0.00 H new ATOM 90 N CYS A 8 0.026 -4.456 4.313 1.00 0.00 N ATOM 91 CA CYS A 8 0.435 -3.492 3.238 1.00 0.00 C ATOM 92 C CYS A 8 1.928 -3.218 3.159 1.00 0.00 C ATOM 93 O CYS A 8 2.725 -3.646 3.972 1.00 0.00 O ATOM 94 CB CYS A 8 -0.267 -2.153 3.454 1.00 0.00 C ATOM 95 SG CYS A 8 -2.067 -2.177 3.567 1.00 0.00 S ATOM 0 H CYS A 8 0.368 -4.229 5.247 1.00 0.00 H new ATOM 0 HA CYS A 8 0.145 -3.973 2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.123 -1.710 4.370 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.012 -1.489 2.636 1.00 0.00 H new ATOM 100 N PHE A 9 2.209 -2.478 2.122 1.00 0.00 N ATOM 101 CA PHE A 9 3.580 -2.039 1.783 1.00 0.00 C ATOM 102 C PHE A 9 4.114 -1.120 2.888 1.00 0.00 C ATOM 103 O PHE A 9 3.376 -0.379 3.508 1.00 0.00 O ATOM 104 CB PHE A 9 3.507 -1.309 0.429 1.00 0.00 C ATOM 105 CG PHE A 9 2.496 -0.147 0.524 1.00 0.00 C ATOM 106 CD1 PHE A 9 2.859 1.073 1.065 1.00 0.00 C ATOM 107 CD2 PHE A 9 1.197 -0.319 0.075 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.944 2.099 1.159 1.00 0.00 C ATOM 109 CE2 PHE A 9 0.281 0.706 0.168 1.00 0.00 C ATOM 110 CZ PHE A 9 0.653 1.916 0.710 1.00 0.00 C ATOM 0 H PHE A 9 1.501 -2.147 1.467 1.00 0.00 H new ATOM 0 HA PHE A 9 4.262 -2.885 1.706 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.491 -0.928 0.156 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.206 -2.004 -0.355 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.869 1.223 1.417 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.899 -1.265 -0.352 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.238 3.047 1.585 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.729 0.560 -0.184 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.065 2.720 0.783 1.00 0.00 H new ATOM 120 N ALA A 10 5.397 -1.226 3.087 1.00 0.00 N ATOM 121 CA ALA A 10 6.111 -0.417 4.113 1.00 0.00 C ATOM 122 C ALA A 10 5.878 1.096 3.921 1.00 0.00 C ATOM 123 O ALA A 10 5.037 1.673 4.583 1.00 0.00 O ATOM 124 CB ALA A 10 7.613 -0.756 4.024 1.00 0.00 C ATOM 0 H ALA A 10 5.999 -1.861 2.563 1.00 0.00 H new ATOM 0 HA ALA A 10 5.722 -0.664 5.101 1.00 0.00 H new ATOM 0 HB1 ALA A 10 8.161 -0.176 4.766 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.758 -1.819 4.215 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.983 -0.512 3.028 1.00 0.00 H new ATOM 130 N THR A 11 6.626 1.689 3.022 1.00 0.00 N ATOM 131 CA THR A 11 6.504 3.157 2.733 1.00 0.00 C ATOM 132 C THR A 11 6.749 3.413 1.233 1.00 0.00 C ATOM 133 O THR A 11 7.647 4.135 0.839 1.00 0.00 O ATOM 134 CB THR A 11 7.545 3.937 3.601 1.00 0.00 C ATOM 135 OG1 THR A 11 8.813 3.389 3.260 1.00 0.00 O ATOM 136 CG2 THR A 11 7.394 3.658 5.110 1.00 0.00 C ATOM 0 H THR A 11 7.331 1.208 2.464 1.00 0.00 H new ATOM 0 HA THR A 11 5.501 3.504 2.983 1.00 0.00 H new ATOM 0 HB THR A 11 7.417 5.004 3.417 1.00 0.00 H new ATOM 0 HG1 THR A 11 9.514 3.841 3.774 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.143 4.226 5.662 1.00 0.00 H new ATOM 0 HG22 THR A 11 6.398 3.956 5.437 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.534 2.594 5.299 1.00 0.00 H new ATOM 144 N ASN A 12 5.917 2.797 0.437 1.00 0.00 N ATOM 145 CA ASN A 12 5.997 2.923 -1.048 1.00 0.00 C ATOM 146 C ASN A 12 5.279 4.199 -1.537 1.00 0.00 C ATOM 147 O ASN A 12 4.414 4.700 -0.844 1.00 0.00 O ATOM 148 CB ASN A 12 5.354 1.665 -1.643 1.00 0.00 C ATOM 149 CG ASN A 12 6.153 0.415 -1.236 1.00 0.00 C ATOM 150 OD1 ASN A 12 6.579 0.256 -0.108 1.00 0.00 O ATOM 151 ND2 ASN A 12 6.377 -0.504 -2.135 1.00 0.00 N ATOM 0 H ASN A 12 5.163 2.194 0.765 1.00 0.00 H new ATOM 0 HA ASN A 12 7.035 3.010 -1.369 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.324 1.576 -1.297 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.319 1.745 -2.729 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.903 -1.342 -1.888 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.026 -0.384 -3.085 1.00 0.00 H new ATOM 158 N PRO A 13 5.646 4.694 -2.704 1.00 0.00 N ATOM 159 CA PRO A 13 4.994 5.892 -3.320 1.00 0.00 C ATOM 160 C PRO A 13 3.474 5.692 -3.398 1.00 0.00 C ATOM 161 O PRO A 13 2.712 6.617 -3.197 1.00 0.00 O ATOM 162 CB PRO A 13 5.623 6.056 -4.706 1.00 0.00 C ATOM 163 CG PRO A 13 6.674 4.944 -4.871 1.00 0.00 C ATOM 164 CD PRO A 13 6.740 4.142 -3.562 1.00 0.00 C ATOM 0 HA PRO A 13 5.151 6.792 -2.725 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.862 5.983 -5.483 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.085 7.038 -4.804 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.409 4.291 -5.703 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.649 5.374 -5.102 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.596 3.077 -3.746 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.712 4.254 -3.081 1.00 0.00 H new ATOM 172 N ASP A 14 3.097 4.473 -3.690 1.00 0.00 N ATOM 173 CA ASP A 14 1.652 4.122 -3.797 1.00 0.00 C ATOM 174 C ASP A 14 1.028 4.193 -2.401 1.00 0.00 C ATOM 175 O ASP A 14 1.289 3.345 -1.573 1.00 0.00 O ATOM 176 CB ASP A 14 1.529 2.697 -4.374 1.00 0.00 C ATOM 177 CG ASP A 14 0.043 2.297 -4.432 1.00 0.00 C ATOM 178 OD1 ASP A 14 -0.576 2.637 -5.428 1.00 0.00 O ATOM 179 OD2 ASP A 14 -0.391 1.675 -3.473 1.00 0.00 O ATOM 0 H ASP A 14 3.738 3.698 -3.860 1.00 0.00 H new ATOM 0 HA ASP A 14 1.131 4.816 -4.456 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.967 2.657 -5.371 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.083 1.992 -3.754 1.00 0.00 H new ATOM 184 N CYS A 15 0.228 5.209 -2.196 1.00 0.00 N ATOM 185 CA CYS A 15 -0.463 5.433 -0.900 1.00 0.00 C ATOM 186 C CYS A 15 -1.442 6.605 -1.018 1.00 0.00 C ATOM 187 O CYS A 15 -2.586 6.530 -0.617 1.00 0.00 O ATOM 188 CB CYS A 15 0.579 5.736 0.191 1.00 0.00 C ATOM 189 SG CYS A 15 0.000 6.134 1.860 1.00 0.00 S ATOM 0 H CYS A 15 0.022 5.915 -2.903 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.020 4.535 -0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.239 4.872 0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.187 6.571 -0.156 1.00 0.00 H new HETATM 194 N NH2 A 16 -1.028 7.715 -1.566 1.00 0.00 N TER 197 NH2 A 16