USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 hydrogens (3 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 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 131 SER OG : rot 39:sc= 0.253 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 133 GLN : amide:sc= 0.16 X(o=0.16,f=-0.0042) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 180:sc= 0 USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 144 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -5.292 0.174 2.886 1.00 0.00 C HETATM 2 O ACE A 127 -4.952 0.097 1.703 1.00 0.00 O HETATM 3 CH3 ACE A 127 -4.952 -0.953 3.859 1.00 0.00 C HETATM 0 H1 ACE A 127 -4.332 -0.562 4.666 1.00 0.00 H new HETATM 0 H2 ACE A 127 -5.872 -1.364 4.275 1.00 0.00 H new HETATM 0 H3 ACE A 127 -4.410 -1.738 3.332 1.00 0.00 H new ATOM 7 N ALA A 128 -5.955 1.222 3.405 1.00 0.00 N ATOM 8 CA ALA A 128 -6.385 2.387 2.588 1.00 0.00 C ATOM 9 C ALA A 128 -5.227 3.414 2.438 1.00 0.00 C ATOM 10 O ALA A 128 -4.969 4.230 3.330 1.00 0.00 O ATOM 11 CB ALA A 128 -7.629 3.017 3.246 1.00 0.00 C ATOM 0 H ALA A 128 -6.209 1.293 4.390 1.00 0.00 H new ATOM 0 HA ALA A 128 -6.645 2.061 1.581 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -7.957 3.874 2.658 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -8.430 2.279 3.290 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -7.380 3.344 4.256 1.00 0.00 H new ATOM 17 N CYS A 129 -4.530 3.335 1.291 1.00 0.00 N ATOM 18 CA CYS A 129 -3.363 4.194 0.978 1.00 0.00 C ATOM 19 C CYS A 129 -3.786 5.387 0.086 1.00 0.00 C ATOM 20 O CYS A 129 -4.360 5.204 -0.994 1.00 0.00 O ATOM 21 CB CYS A 129 -2.299 3.327 0.279 1.00 0.00 C ATOM 22 SG CYS A 129 -2.969 2.549 -1.207 1.00 0.00 S ATOM 0 H CYS A 129 -4.757 2.673 0.549 1.00 0.00 H new ATOM 0 HA CYS A 129 -2.949 4.611 1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -1.439 3.943 0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -1.942 2.560 0.966 1.00 0.00 H new ATOM 27 N LYS A 130 -3.472 6.611 0.546 1.00 0.00 N ATOM 28 CA LYS A 130 -3.739 7.859 -0.222 1.00 0.00 C ATOM 29 C LYS A 130 -2.480 8.124 -1.102 1.00 0.00 C ATOM 30 O LYS A 130 -2.471 7.702 -2.263 1.00 0.00 O ATOM 31 CB LYS A 130 -4.157 9.019 0.732 1.00 0.00 C ATOM 32 CG LYS A 130 -5.401 8.830 1.636 1.00 0.00 C ATOM 33 CD LYS A 130 -6.770 8.672 0.937 1.00 0.00 C ATOM 34 CE LYS A 130 -7.158 7.218 0.600 1.00 0.00 C ATOM 35 NZ LYS A 130 -8.517 7.136 0.037 1.00 0.00 N ATOM 0 H LYS A 130 -3.030 6.772 1.451 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.594 7.768 -0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.308 9.236 1.380 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -4.325 9.905 0.120 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -5.236 7.949 2.256 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -5.463 9.686 2.308 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -7.541 9.100 1.577 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -6.761 9.254 0.016 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -6.443 6.806 -0.112 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -7.099 6.607 1.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -8.745 6.144 -0.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -9.201 7.507 0.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -8.566 7.699 -0.836 1.00 0.00 H new ATOM 49 N SER A 131 -1.430 8.775 -0.560 1.00 0.00 N ATOM 50 CA SER A 131 -0.105 8.889 -1.226 1.00 0.00 C ATOM 51 C SER A 131 0.954 8.228 -0.296 1.00 0.00 C ATOM 52 O SER A 131 1.679 8.915 0.432 1.00 0.00 O ATOM 53 CB SER A 131 0.186 10.367 -1.584 1.00 0.00 C ATOM 54 OG SER A 131 0.192 11.218 -0.440 1.00 0.00 O ATOM 0 H SER A 131 -1.471 9.237 0.349 1.00 0.00 H new ATOM 0 HA SER A 131 -0.079 8.359 -2.178 1.00 0.00 H new ATOM 0 HB2 SER A 131 1.152 10.432 -2.085 1.00 0.00 H new ATOM 0 HB3 SER A 131 -0.565 10.720 -2.291 1.00 0.00 H new ATOM 0 HG SER A 131 0.614 10.752 0.312 1.00 0.00 H new ATOM 60 N THR A 132 1.015 6.879 -0.310 1.00 0.00 N ATOM 61 CA THR A 132 1.939 6.102 0.563 1.00 0.00 C ATOM 62 C THR A 132 2.498 4.932 -0.295 1.00 0.00 C ATOM 63 O THR A 132 1.928 3.836 -0.319 1.00 0.00 O ATOM 64 CB THR A 132 1.206 5.630 1.863 1.00 0.00 C ATOM 65 OG1 THR A 132 0.639 6.744 2.547 1.00 0.00 O ATOM 66 CG2 THR A 132 2.131 4.923 2.869 1.00 0.00 C ATOM 0 H THR A 132 0.436 6.298 -0.916 1.00 0.00 H new ATOM 0 HA THR A 132 2.772 6.711 0.914 1.00 0.00 H new ATOM 0 HB THR A 132 0.448 4.926 1.521 1.00 0.00 H new ATOM 0 HG1 THR A 132 0.183 6.433 3.357 1.00 0.00 H new ATOM 0 HG21 THR A 132 1.555 4.624 3.745 1.00 0.00 H new ATOM 0 HG22 THR A 132 2.568 4.040 2.403 1.00 0.00 H new ATOM 0 HG23 THR A 132 2.926 5.604 3.173 1.00 0.00 H new ATOM 74 N GLN A 133 3.612 5.189 -1.007 1.00 0.00 N ATOM 75 CA GLN A 133 4.327 4.153 -1.801 1.00 0.00 C ATOM 76 C GLN A 133 5.824 4.253 -1.400 1.00 0.00 C ATOM 77 O GLN A 133 6.587 5.052 -1.953 1.00 0.00 O ATOM 78 CB GLN A 133 4.100 4.331 -3.331 1.00 0.00 C ATOM 79 CG GLN A 133 2.644 4.160 -3.835 1.00 0.00 C ATOM 80 CD GLN A 133 2.003 2.776 -3.594 1.00 0.00 C ATOM 81 OE1 GLN A 133 2.624 1.728 -3.772 1.00 0.00 O ATOM 82 NE2 GLN A 133 0.741 2.747 -3.194 1.00 0.00 N ATOM 0 H GLN A 133 4.045 6.112 -1.053 1.00 0.00 H new ATOM 0 HA GLN A 133 3.942 3.157 -1.583 1.00 0.00 H new ATOM 0 HB2 GLN A 133 4.445 5.325 -3.614 1.00 0.00 H new ATOM 0 HB3 GLN A 133 4.730 3.613 -3.856 1.00 0.00 H new ATOM 0 HG2 GLN A 133 2.023 4.915 -3.353 1.00 0.00 H new ATOM 0 HG3 GLN A 133 2.624 4.366 -4.905 1.00 0.00 H new ATOM 0 HE21 GLN A 133 0.232 3.619 -3.048 1.00 0.00 H new ATOM 0 HE22 GLN A 133 0.278 1.853 -3.032 1.00 0.00 H new ATOM 91 N ASP A 134 6.214 3.442 -0.401 1.00 0.00 N ATOM 92 CA ASP A 134 7.578 3.463 0.203 1.00 0.00 C ATOM 93 C ASP A 134 8.445 2.237 -0.259 1.00 0.00 C ATOM 94 O ASP A 134 7.874 1.231 -0.699 1.00 0.00 O ATOM 95 CB ASP A 134 7.433 3.445 1.755 1.00 0.00 C ATOM 96 CG ASP A 134 6.799 4.708 2.361 1.00 0.00 C ATOM 97 OD1 ASP A 134 7.521 5.707 2.575 1.00 0.00 O ATOM 98 OD2 ASP A 134 5.575 4.704 2.619 1.00 0.00 O ATOM 0 H ASP A 134 5.597 2.747 0.019 1.00 0.00 H new ATOM 0 HA ASP A 134 8.089 4.367 -0.130 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.831 2.582 2.039 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.420 3.304 2.196 1.00 0.00 H new ATOM 103 N PRO A 135 9.812 2.229 -0.138 1.00 0.00 N ATOM 104 CA PRO A 135 10.655 1.028 -0.423 1.00 0.00 C ATOM 105 C PRO A 135 10.300 -0.294 0.337 1.00 0.00 C ATOM 106 O PRO A 135 10.305 -1.360 -0.284 1.00 0.00 O ATOM 107 CB PRO A 135 12.080 1.521 -0.094 1.00 0.00 C ATOM 108 CG PRO A 135 12.032 3.037 -0.278 1.00 0.00 C ATOM 109 CD PRO A 135 10.624 3.423 0.174 1.00 0.00 C ATOM 0 HA PRO A 135 10.501 0.705 -1.453 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.363 1.257 0.925 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.817 1.067 -0.757 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.794 3.536 0.321 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.209 3.318 -1.316 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.596 3.658 1.238 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.261 4.303 -0.357 1.00 0.00 H new ATOM 117 N MET A 136 9.970 -0.216 1.645 1.00 0.00 N ATOM 118 CA MET A 136 9.503 -1.386 2.452 1.00 0.00 C ATOM 119 C MET A 136 7.934 -1.523 2.553 1.00 0.00 C ATOM 120 O MET A 136 7.435 -2.162 3.485 1.00 0.00 O ATOM 121 CB MET A 136 10.160 -1.286 3.862 1.00 0.00 C ATOM 122 CG MET A 136 11.696 -1.433 3.914 1.00 0.00 C ATOM 123 SD MET A 136 12.235 -2.999 3.183 1.00 0.00 S ATOM 124 CE MET A 136 11.939 -4.167 4.528 1.00 0.00 C ATOM 0 H MET A 136 10.017 0.653 2.178 1.00 0.00 H new ATOM 0 HA MET A 136 9.815 -2.295 1.938 1.00 0.00 H new ATOM 0 HB2 MET A 136 9.894 -0.322 4.296 1.00 0.00 H new ATOM 0 HB3 MET A 136 9.721 -2.054 4.499 1.00 0.00 H new ATOM 0 HG2 MET A 136 12.161 -0.603 3.382 1.00 0.00 H new ATOM 0 HG3 MET A 136 12.033 -1.378 4.949 1.00 0.00 H new ATOM 0 HE1 MET A 136 12.228 -5.169 4.210 1.00 0.00 H new ATOM 0 HE2 MET A 136 12.529 -3.878 5.398 1.00 0.00 H new ATOM 0 HE3 MET A 136 10.881 -4.161 4.789 1.00 0.00 H new ATOM 134 N PHE A 137 7.149 -0.976 1.595 1.00 0.00 N ATOM 135 CA PHE A 137 5.661 -1.020 1.608 1.00 0.00 C ATOM 136 C PHE A 137 5.105 -2.436 1.262 1.00 0.00 C ATOM 137 O PHE A 137 5.656 -3.152 0.419 1.00 0.00 O ATOM 138 CB PHE A 137 5.170 0.056 0.594 1.00 0.00 C ATOM 139 CG PHE A 137 3.656 0.322 0.551 1.00 0.00 C ATOM 140 CD1 PHE A 137 3.034 1.023 1.590 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.884 -0.156 -0.515 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.657 1.224 1.574 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.508 0.054 -0.532 1.00 0.00 C ATOM 144 CZ PHE A 137 0.897 0.740 0.514 1.00 0.00 C ATOM 0 H PHE A 137 7.530 -0.488 0.784 1.00 0.00 H new ATOM 0 HA PHE A 137 5.288 -0.807 2.610 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.674 0.995 0.823 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.492 -0.244 -0.403 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.625 1.410 2.407 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.357 -0.689 -1.326 1.00 0.00 H new ATOM 0 HE1 PHE A 137 1.179 1.755 2.384 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.915 -0.315 -1.356 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.171 0.897 0.503 1.00 0.00 H new ATOM 154 N THR A 138 3.987 -2.793 1.921 1.00 0.00 N ATOM 155 CA THR A 138 3.272 -4.077 1.695 1.00 0.00 C ATOM 156 C THR A 138 1.994 -3.764 0.835 1.00 0.00 C ATOM 157 O THR A 138 1.087 -3.112 1.367 1.00 0.00 O ATOM 158 CB THR A 138 2.933 -4.740 3.067 1.00 0.00 C ATOM 159 OG1 THR A 138 4.132 -4.959 3.808 1.00 0.00 O ATOM 160 CG2 THR A 138 2.234 -6.107 2.944 1.00 0.00 C ATOM 0 H THR A 138 3.548 -2.203 2.628 1.00 0.00 H new ATOM 0 HA THR A 138 3.889 -4.793 1.152 1.00 0.00 H new ATOM 0 HB THR A 138 2.253 -4.046 3.561 1.00 0.00 H new ATOM 0 HG1 THR A 138 3.914 -5.374 4.669 1.00 0.00 H new ATOM 0 HG21 THR A 138 2.032 -6.503 3.939 1.00 0.00 H new ATOM 0 HG22 THR A 138 1.295 -5.988 2.403 1.00 0.00 H new ATOM 0 HG23 THR A 138 2.880 -6.798 2.403 1.00 0.00 H new ATOM 168 N PRO A 139 1.847 -4.218 -0.449 1.00 0.00 N ATOM 169 CA PRO A 139 0.619 -3.977 -1.268 1.00 0.00 C ATOM 170 C PRO A 139 -0.752 -4.611 -0.859 1.00 0.00 C ATOM 171 O PRO A 139 -1.741 -4.357 -1.552 1.00 0.00 O ATOM 172 CB PRO A 139 1.037 -4.518 -2.651 1.00 0.00 C ATOM 173 CG PRO A 139 2.557 -4.427 -2.691 1.00 0.00 C ATOM 174 CD PRO A 139 2.962 -4.753 -1.258 1.00 0.00 C ATOM 0 HA PRO A 139 0.370 -2.921 -1.167 1.00 0.00 H new ATOM 0 HB2 PRO A 139 0.703 -5.547 -2.785 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.589 -3.930 -3.452 1.00 0.00 H new ATOM 0 HG2 PRO A 139 2.984 -5.135 -3.401 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.893 -3.434 -2.989 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.085 -5.826 -1.111 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.910 -4.284 -0.993 1.00 0.00 H new ATOM 182 N LYS A 140 -0.833 -5.405 0.230 1.00 0.00 N ATOM 183 CA LYS A 140 -2.081 -6.093 0.668 1.00 0.00 C ATOM 184 C LYS A 140 -3.140 -5.062 1.170 1.00 0.00 C ATOM 185 O LYS A 140 -2.933 -4.379 2.179 1.00 0.00 O ATOM 186 CB LYS A 140 -1.697 -7.129 1.760 1.00 0.00 C ATOM 187 CG LYS A 140 -2.826 -8.114 2.147 1.00 0.00 C ATOM 188 CD LYS A 140 -2.454 -9.124 3.252 1.00 0.00 C ATOM 189 CE LYS A 140 -1.432 -10.197 2.826 1.00 0.00 C ATOM 190 NZ LYS A 140 -1.177 -11.160 3.912 1.00 0.00 N ATOM 0 H LYS A 140 -0.035 -5.592 0.837 1.00 0.00 H new ATOM 0 HA LYS A 140 -2.546 -6.614 -0.169 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -0.838 -7.702 1.411 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -1.380 -6.592 2.654 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -3.692 -7.540 2.476 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -3.128 -8.666 1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -2.052 -8.577 4.105 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -3.362 -9.621 3.592 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -1.803 -10.726 1.948 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -0.497 -9.717 2.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -0.485 -11.868 3.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -0.800 -10.657 4.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -2.065 -11.635 4.170 1.00 0.00 H new ATOM 204 N GLY A 141 -4.252 -4.955 0.421 1.00 0.00 N ATOM 205 CA GLY A 141 -5.291 -3.918 0.657 1.00 0.00 C ATOM 206 C GLY A 141 -5.133 -2.586 -0.134 1.00 0.00 C ATOM 207 O GLY A 141 -6.134 -1.888 -0.318 1.00 0.00 O ATOM 0 H GLY A 141 -4.462 -5.576 -0.361 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -6.263 -4.347 0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -5.304 -3.684 1.721 1.00 0.00 H new ATOM 211 N CYS A 142 -3.913 -2.233 -0.586 1.00 0.00 N ATOM 212 CA CYS A 142 -3.627 -0.981 -1.330 1.00 0.00 C ATOM 213 C CYS A 142 -3.671 -1.241 -2.863 1.00 0.00 C ATOM 214 O CYS A 142 -4.672 -0.891 -3.495 1.00 0.00 O ATOM 215 CB CYS A 142 -2.278 -0.437 -0.806 1.00 0.00 C ATOM 216 SG CYS A 142 -1.789 1.032 -1.728 1.00 0.00 S ATOM 0 H CYS A 142 -3.086 -2.813 -0.445 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.384 -0.215 -1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.363 -0.197 0.254 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.509 -1.204 -0.898 1.00 0.00 H new ATOM 221 N ASP A 143 -2.618 -1.849 -3.451 1.00 0.00 N ATOM 222 CA ASP A 143 -2.543 -2.135 -4.914 1.00 0.00 C ATOM 223 C ASP A 143 -3.079 -3.569 -5.209 1.00 0.00 C ATOM 224 O ASP A 143 -4.060 -3.699 -5.947 1.00 0.00 O ATOM 225 CB ASP A 143 -1.097 -1.931 -5.455 1.00 0.00 C ATOM 226 CG ASP A 143 -0.526 -0.512 -5.296 1.00 0.00 C ATOM 227 OD1 ASP A 143 -0.872 0.379 -6.103 1.00 0.00 O ATOM 228 OD2 ASP A 143 0.270 -0.288 -4.357 1.00 0.00 O ATOM 0 H ASP A 143 -1.795 -2.157 -2.933 1.00 0.00 H new ATOM 0 HA ASP A 143 -3.179 -1.424 -5.442 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -0.435 -2.630 -4.944 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -1.083 -2.193 -6.513 1.00 0.00 H new ATOM 233 N ASN A 144 -2.462 -4.627 -4.633 1.00 0.00 N ATOM 234 CA ASN A 144 -2.910 -6.031 -4.798 1.00 0.00 C ATOM 235 C ASN A 144 -4.046 -6.326 -3.786 1.00 0.00 C ATOM 236 O ASN A 144 -5.207 -6.482 -4.225 1.00 0.00 O ATOM 237 CB ASN A 144 -1.674 -6.958 -4.628 1.00 0.00 C ATOM 238 CG ASN A 144 -1.927 -8.449 -4.928 1.00 0.00 C ATOM 239 OD1 ASN A 144 -2.269 -9.229 -4.039 1.00 0.00 O ATOM 240 ND2 ASN A 144 -1.765 -8.873 -6.173 1.00 0.00 N ATOM 241 OXT ASN A 144 -3.790 -6.400 -2.562 1.00 0.00 O ATOM 0 H ASN A 144 -1.638 -4.532 -4.040 1.00 0.00 H new ATOM 0 HA ASN A 144 -3.324 -6.213 -5.790 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -0.879 -6.602 -5.283 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -1.309 -6.866 -3.605 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -1.924 -9.854 -6.402 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -1.481 -8.218 -6.902 1.00 0.00 H new TER 248 ASN A 144