USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=5 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 Set 1.1: A 130 LYS NZ :NH3+ 173:sc= 0.147 (180deg=0) USER MOD Set 1.2: A 132 THR OG1 : rot 180:sc= 0.14 USER MOD Single : A 131 SER OG : rot 39:sc= 0.307 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=0) 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+ 150:sc= 0 (180deg=-0.732) USER MOD Single : A 144 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -9.632 -0.488 0.090 1.00 0.00 C HETATM 2 O ACE A 127 -9.666 0.023 -1.033 1.00 0.00 O HETATM 3 CH3 ACE A 127 -9.951 -1.971 0.275 1.00 0.00 C HETATM 0 H1 ACE A 127 -9.088 -2.478 0.708 1.00 0.00 H new HETATM 0 H2 ACE A 127 -10.807 -2.079 0.941 1.00 0.00 H new HETATM 0 H3 ACE A 127 -10.186 -2.416 -0.692 1.00 0.00 H new ATOM 7 N ALA A 128 -9.305 0.179 1.209 1.00 0.00 N ATOM 8 CA ALA A 128 -8.946 1.620 1.213 1.00 0.00 C ATOM 9 C ALA A 128 -7.444 1.803 0.869 1.00 0.00 C ATOM 10 O ALA A 128 -6.565 1.294 1.576 1.00 0.00 O ATOM 11 CB ALA A 128 -9.268 2.208 2.601 1.00 0.00 C ATOM 0 H ALA A 128 -9.280 -0.254 2.132 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.526 2.148 0.456 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.009 3.267 2.617 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -10.332 2.092 2.807 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -8.691 1.682 3.362 1.00 0.00 H new ATOM 17 N CYS A 129 -7.166 2.532 -0.229 1.00 0.00 N ATOM 18 CA CYS A 129 -5.784 2.725 -0.734 1.00 0.00 C ATOM 19 C CYS A 129 -5.003 3.797 0.074 1.00 0.00 C ATOM 20 O CYS A 129 -5.439 4.947 0.200 1.00 0.00 O ATOM 21 CB CYS A 129 -5.825 3.123 -2.226 1.00 0.00 C ATOM 22 SG CYS A 129 -4.133 3.259 -2.847 1.00 0.00 S ATOM 0 H CYS A 129 -7.879 3.000 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.257 1.778 -0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -6.377 2.378 -2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -6.348 4.071 -2.348 1.00 0.00 H new ATOM 27 N LYS A 130 -3.828 3.389 0.583 1.00 0.00 N ATOM 28 CA LYS A 130 -2.874 4.299 1.267 1.00 0.00 C ATOM 29 C LYS A 130 -1.784 4.694 0.231 1.00 0.00 C ATOM 30 O LYS A 130 -1.058 3.833 -0.281 1.00 0.00 O ATOM 31 CB LYS A 130 -2.287 3.583 2.516 1.00 0.00 C ATOM 32 CG LYS A 130 -1.316 4.411 3.392 1.00 0.00 C ATOM 33 CD LYS A 130 -1.976 5.579 4.159 1.00 0.00 C ATOM 34 CE LYS A 130 -1.012 6.398 5.038 1.00 0.00 C ATOM 35 NZ LYS A 130 -0.117 7.273 4.256 1.00 0.00 N ATOM 0 H LYS A 130 -3.507 2.422 0.536 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.358 5.207 1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.116 3.254 3.142 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.765 2.686 2.182 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -0.839 3.745 4.111 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -0.526 4.812 2.756 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -2.447 6.248 3.439 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -2.770 5.179 4.790 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -1.591 7.008 5.732 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -0.410 5.716 5.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 0.423 7.883 4.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 0.540 6.689 3.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -0.683 7.864 3.614 1.00 0.00 H new ATOM 49 N SER A 131 -1.677 6.006 -0.056 1.00 0.00 N ATOM 50 CA SER A 131 -0.701 6.542 -1.042 1.00 0.00 C ATOM 51 C SER A 131 0.691 6.741 -0.374 1.00 0.00 C ATOM 52 O SER A 131 0.970 7.766 0.257 1.00 0.00 O ATOM 53 CB SER A 131 -1.256 7.842 -1.675 1.00 0.00 C ATOM 54 OG SER A 131 -1.513 8.859 -0.708 1.00 0.00 O ATOM 0 H SER A 131 -2.256 6.723 0.381 1.00 0.00 H new ATOM 0 HA SER A 131 -0.559 5.824 -1.850 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.543 8.217 -2.410 1.00 0.00 H new ATOM 0 HB3 SER A 131 -2.177 7.615 -2.212 1.00 0.00 H new ATOM 0 HG SER A 131 -0.802 8.856 -0.034 1.00 0.00 H new ATOM 60 N THR A 132 1.540 5.709 -0.509 1.00 0.00 N ATOM 61 CA THR A 132 2.907 5.684 0.069 1.00 0.00 C ATOM 62 C THR A 132 3.745 4.853 -0.941 1.00 0.00 C ATOM 63 O THR A 132 3.729 3.618 -0.905 1.00 0.00 O ATOM 64 CB THR A 132 2.887 5.089 1.513 1.00 0.00 C ATOM 65 OG1 THR A 132 2.093 5.905 2.367 1.00 0.00 O ATOM 66 CG2 THR A 132 4.270 4.978 2.176 1.00 0.00 C ATOM 0 H THR A 132 1.302 4.861 -1.024 1.00 0.00 H new ATOM 0 HA THR A 132 3.342 6.675 0.196 1.00 0.00 H new ATOM 0 HB THR A 132 2.483 4.084 1.391 1.00 0.00 H new ATOM 0 HG1 THR A 132 2.085 5.523 3.270 1.00 0.00 H new ATOM 0 HG21 THR A 132 4.162 4.555 3.175 1.00 0.00 H new ATOM 0 HG22 THR A 132 4.910 4.331 1.576 1.00 0.00 H new ATOM 0 HG23 THR A 132 4.720 5.968 2.248 1.00 0.00 H new ATOM 74 N GLN A 133 4.472 5.542 -1.842 1.00 0.00 N ATOM 75 CA GLN A 133 5.305 4.875 -2.884 1.00 0.00 C ATOM 76 C GLN A 133 6.765 4.769 -2.355 1.00 0.00 C ATOM 77 O GLN A 133 7.607 5.636 -2.614 1.00 0.00 O ATOM 78 CB GLN A 133 5.208 5.650 -4.229 1.00 0.00 C ATOM 79 CG GLN A 133 3.811 5.599 -4.898 1.00 0.00 C ATOM 80 CD GLN A 133 3.764 6.329 -6.249 1.00 0.00 C ATOM 81 OE1 GLN A 133 4.112 5.771 -7.290 1.00 0.00 O ATOM 82 NE2 GLN A 133 3.334 7.582 -6.268 1.00 0.00 N ATOM 0 H GLN A 133 4.505 6.561 -1.876 1.00 0.00 H new ATOM 0 HA GLN A 133 4.941 3.867 -3.084 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.476 6.692 -4.054 1.00 0.00 H new ATOM 0 HB3 GLN A 133 5.944 5.244 -4.922 1.00 0.00 H new ATOM 0 HG2 GLN A 133 3.522 4.558 -5.044 1.00 0.00 H new ATOM 0 HG3 GLN A 133 3.076 6.043 -4.226 1.00 0.00 H new ATOM 0 HE21 GLN A 133 3.048 8.036 -5.401 1.00 0.00 H new ATOM 0 HE22 GLN A 133 3.289 8.092 -7.150 1.00 0.00 H new ATOM 91 N ASP A 134 7.024 3.707 -1.567 1.00 0.00 N ATOM 92 CA ASP A 134 8.337 3.474 -0.902 1.00 0.00 C ATOM 93 C ASP A 134 8.735 1.960 -0.985 1.00 0.00 C ATOM 94 O ASP A 134 7.839 1.110 -0.901 1.00 0.00 O ATOM 95 CB ASP A 134 8.272 3.900 0.594 1.00 0.00 C ATOM 96 CG ASP A 134 8.237 5.419 0.820 1.00 0.00 C ATOM 97 OD1 ASP A 134 7.131 6.002 0.854 1.00 0.00 O ATOM 98 OD2 ASP A 134 9.317 6.036 0.954 1.00 0.00 O ATOM 0 H ASP A 134 6.334 2.982 -1.369 1.00 0.00 H new ATOM 0 HA ASP A 134 9.086 4.074 -1.419 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.385 3.457 1.047 1.00 0.00 H new ATOM 0 HB3 ASP A 134 9.136 3.487 1.115 1.00 0.00 H new ATOM 103 N PRO A 135 10.042 1.555 -1.070 1.00 0.00 N ATOM 104 CA PRO A 135 10.467 0.124 -0.993 1.00 0.00 C ATOM 105 C PRO A 135 10.014 -0.711 0.250 1.00 0.00 C ATOM 106 O PRO A 135 9.703 -1.896 0.095 1.00 0.00 O ATOM 107 CB PRO A 135 12.004 0.213 -1.084 1.00 0.00 C ATOM 108 CG PRO A 135 12.292 1.524 -1.811 1.00 0.00 C ATOM 109 CD PRO A 135 11.175 2.460 -1.350 1.00 0.00 C ATOM 0 HA PRO A 135 9.975 -0.436 -1.789 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.457 0.206 -0.093 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.415 -0.637 -1.629 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.275 1.917 -1.550 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.279 1.391 -2.893 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.466 3.021 -0.462 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.922 3.189 -2.120 1.00 0.00 H new ATOM 117 N MET A 136 9.953 -0.097 1.451 1.00 0.00 N ATOM 118 CA MET A 136 9.446 -0.759 2.688 1.00 0.00 C ATOM 119 C MET A 136 7.882 -0.882 2.801 1.00 0.00 C ATOM 120 O MET A 136 7.414 -1.660 3.638 1.00 0.00 O ATOM 121 CB MET A 136 10.054 0.031 3.884 1.00 0.00 C ATOM 122 CG MET A 136 9.972 -0.660 5.258 1.00 0.00 C ATOM 123 SD MET A 136 10.848 0.319 6.499 1.00 0.00 S ATOM 124 CE MET A 136 9.590 1.521 6.984 1.00 0.00 C ATOM 0 H MET A 136 10.251 0.867 1.598 1.00 0.00 H new ATOM 0 HA MET A 136 9.761 -1.802 2.675 1.00 0.00 H new ATOM 0 HB2 MET A 136 11.102 0.236 3.664 1.00 0.00 H new ATOM 0 HB3 MET A 136 9.548 0.994 3.953 1.00 0.00 H new ATOM 0 HG2 MET A 136 8.929 -0.783 5.550 1.00 0.00 H new ATOM 0 HG3 MET A 136 10.406 -1.658 5.198 1.00 0.00 H new ATOM 0 HE1 MET A 136 9.997 2.187 7.744 1.00 0.00 H new ATOM 0 HE2 MET A 136 9.290 2.104 6.114 1.00 0.00 H new ATOM 0 HE3 MET A 136 8.723 0.998 7.387 1.00 0.00 H new ATOM 134 N PHE A 137 7.080 -0.172 1.975 1.00 0.00 N ATOM 135 CA PHE A 137 5.595 -0.263 1.991 1.00 0.00 C ATOM 136 C PHE A 137 5.107 -1.614 1.382 1.00 0.00 C ATOM 137 O PHE A 137 5.535 -2.023 0.298 1.00 0.00 O ATOM 138 CB PHE A 137 5.009 0.954 1.214 1.00 0.00 C ATOM 139 CG PHE A 137 3.467 1.033 1.147 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.721 1.402 2.273 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.796 0.702 -0.038 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.330 1.453 2.210 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.406 0.759 -0.100 1.00 0.00 C ATOM 144 CZ PHE A 137 0.675 1.135 1.023 1.00 0.00 C ATOM 0 H PHE A 137 7.440 0.480 1.278 1.00 0.00 H new ATOM 0 HA PHE A 137 5.241 -0.236 3.021 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.381 1.869 1.676 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.397 0.931 0.196 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.226 1.648 3.195 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.360 0.401 -0.908 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.760 1.739 3.082 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.896 0.512 -1.019 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.403 1.180 0.974 1.00 0.00 H new ATOM 154 N THR A 138 4.167 -2.252 2.101 1.00 0.00 N ATOM 155 CA THR A 138 3.494 -3.497 1.649 1.00 0.00 C ATOM 156 C THR A 138 2.182 -3.082 0.887 1.00 0.00 C ATOM 157 O THR A 138 1.347 -2.411 1.507 1.00 0.00 O ATOM 158 CB THR A 138 3.201 -4.412 2.878 1.00 0.00 C ATOM 159 OG1 THR A 138 4.416 -4.709 3.564 1.00 0.00 O ATOM 160 CG2 THR A 138 2.561 -5.765 2.513 1.00 0.00 C ATOM 0 H THR A 138 3.848 -1.925 3.013 1.00 0.00 H new ATOM 0 HA THR A 138 4.127 -4.071 0.972 1.00 0.00 H new ATOM 0 HB THR A 138 2.498 -3.849 3.491 1.00 0.00 H new ATOM 0 HG1 THR A 138 4.224 -5.282 4.335 1.00 0.00 H new ATOM 0 HG21 THR A 138 2.389 -6.343 3.421 1.00 0.00 H new ATOM 0 HG22 THR A 138 1.611 -5.593 2.006 1.00 0.00 H new ATOM 0 HG23 THR A 138 3.230 -6.318 1.853 1.00 0.00 H new ATOM 168 N PRO A 139 1.927 -3.473 -0.401 1.00 0.00 N ATOM 169 CA PRO A 139 0.656 -3.147 -1.123 1.00 0.00 C ATOM 170 C PRO A 139 -0.722 -3.693 -0.609 1.00 0.00 C ATOM 171 O PRO A 139 -1.731 -3.479 -1.287 1.00 0.00 O ATOM 172 CB PRO A 139 0.937 -3.699 -2.536 1.00 0.00 C ATOM 173 CG PRO A 139 2.452 -3.668 -2.700 1.00 0.00 C ATOM 174 CD PRO A 139 2.964 -4.014 -1.305 1.00 0.00 C ATOM 0 HA PRO A 139 0.480 -2.078 -1.000 1.00 0.00 H new ATOM 0 HB2 PRO A 139 0.553 -4.713 -2.643 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.449 -3.091 -3.298 1.00 0.00 H new ATOM 0 HG2 PRO A 139 2.791 -4.390 -3.443 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.801 -2.688 -3.025 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.082 -5.090 -1.178 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.937 -3.562 -1.113 1.00 0.00 H new ATOM 182 N LYS A 140 -0.787 -4.353 0.567 1.00 0.00 N ATOM 183 CA LYS A 140 -2.045 -4.882 1.159 1.00 0.00 C ATOM 184 C LYS A 140 -2.993 -3.715 1.576 1.00 0.00 C ATOM 185 O LYS A 140 -2.638 -2.869 2.404 1.00 0.00 O ATOM 186 CB LYS A 140 -1.665 -5.800 2.353 1.00 0.00 C ATOM 187 CG LYS A 140 -2.835 -6.629 2.933 1.00 0.00 C ATOM 188 CD LYS A 140 -2.476 -7.543 4.127 1.00 0.00 C ATOM 189 CE LYS A 140 -1.661 -8.815 3.807 1.00 0.00 C ATOM 190 NZ LYS A 140 -0.212 -8.576 3.669 1.00 0.00 N ATOM 0 H LYS A 140 0.036 -4.538 1.141 1.00 0.00 H new ATOM 0 HA LYS A 140 -2.599 -5.470 0.427 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -0.879 -6.483 2.032 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -1.246 -5.183 3.148 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -3.622 -5.944 3.247 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -3.249 -7.247 2.136 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -1.914 -6.952 4.851 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -3.403 -7.846 4.614 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -1.825 -9.548 4.597 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -2.037 -9.253 2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 0.309 -9.428 3.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 0.010 -8.354 2.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 0.067 -7.777 4.273 1.00 0.00 H new ATOM 204 N GLY A 141 -4.185 -3.697 0.959 1.00 0.00 N ATOM 205 CA GLY A 141 -5.165 -2.590 1.103 1.00 0.00 C ATOM 206 C GLY A 141 -5.296 -1.647 -0.125 1.00 0.00 C ATOM 207 O GLY A 141 -6.381 -1.090 -0.307 1.00 0.00 O ATOM 0 H GLY A 141 -4.504 -4.446 0.344 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -6.144 -3.020 1.314 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -4.886 -1.992 1.970 1.00 0.00 H new ATOM 211 N CYS A 142 -4.250 -1.482 -0.967 1.00 0.00 N ATOM 212 CA CYS A 142 -4.323 -0.680 -2.215 1.00 0.00 C ATOM 213 C CYS A 142 -4.365 -1.660 -3.424 1.00 0.00 C ATOM 214 O CYS A 142 -5.460 -1.925 -3.928 1.00 0.00 O ATOM 215 CB CYS A 142 -3.186 0.368 -2.258 1.00 0.00 C ATOM 216 SG CYS A 142 -3.546 1.506 -3.608 1.00 0.00 S ATOM 0 H CYS A 142 -3.333 -1.899 -0.803 1.00 0.00 H new ATOM 0 HA CYS A 142 -5.236 -0.087 -2.258 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.124 0.904 -1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -2.223 -0.118 -2.413 1.00 0.00 H new ATOM 221 N ASP A 143 -3.210 -2.206 -3.869 1.00 0.00 N ATOM 222 CA ASP A 143 -3.146 -3.204 -4.968 1.00 0.00 C ATOM 223 C ASP A 143 -2.953 -4.605 -4.320 1.00 0.00 C ATOM 224 O ASP A 143 -1.827 -5.013 -4.013 1.00 0.00 O ATOM 225 CB ASP A 143 -2.007 -2.785 -5.939 1.00 0.00 C ATOM 226 CG ASP A 143 -1.922 -3.647 -7.207 1.00 0.00 C ATOM 227 OD1 ASP A 143 -2.648 -3.357 -8.184 1.00 0.00 O ATOM 228 OD2 ASP A 143 -1.133 -4.618 -7.228 1.00 0.00 O ATOM 0 H ASP A 143 -2.297 -1.970 -3.479 1.00 0.00 H new ATOM 0 HA ASP A 143 -4.058 -3.250 -5.563 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -2.154 -1.744 -6.228 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -1.055 -2.838 -5.411 1.00 0.00 H new ATOM 233 N ASN A 144 -4.075 -5.316 -4.096 1.00 0.00 N ATOM 234 CA ASN A 144 -4.071 -6.656 -3.458 1.00 0.00 C ATOM 235 C ASN A 144 -5.067 -7.546 -4.233 1.00 0.00 C ATOM 236 O ASN A 144 -6.300 -7.369 -4.096 1.00 0.00 O ATOM 237 CB ASN A 144 -4.392 -6.510 -1.942 1.00 0.00 C ATOM 238 CG ASN A 144 -4.233 -7.798 -1.110 1.00 0.00 C ATOM 239 OD1 ASN A 144 -5.208 -8.483 -0.803 1.00 0.00 O ATOM 240 ND2 ASN A 144 -3.014 -8.154 -0.730 1.00 0.00 N ATOM 241 OXT ASN A 144 -4.610 -8.435 -4.985 1.00 0.00 O ATOM 0 H ASN A 144 -5.006 -4.985 -4.349 1.00 0.00 H new ATOM 0 HA ASN A 144 -3.094 -7.137 -3.506 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -3.742 -5.743 -1.522 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -5.416 -6.153 -1.837 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -2.879 -9.002 -0.179 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -2.211 -7.580 -0.989 1.00 0.00 H new TER 248 ASN A 144