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 40:sc= 0.304 USER MOD Single : A 132 THR OG1 : rot -80:sc= 0.592 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 39:sc= 0.325 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 -10.509 1.193 3.052 1.00 0.00 C HETATM 2 O ACE A 127 -10.063 0.714 2.006 1.00 0.00 O HETATM 3 CH3 ACE A 127 -11.242 0.306 4.058 1.00 0.00 C HETATM 0 H1 ACE A 127 -10.716 0.327 5.013 1.00 0.00 H new HETATM 0 H2 ACE A 127 -12.258 0.675 4.196 1.00 0.00 H new HETATM 0 H3 ACE A 127 -11.275 -0.717 3.684 1.00 0.00 H new ATOM 7 N ALA A 128 -10.393 2.485 3.397 1.00 0.00 N ATOM 8 CA ALA A 128 -9.713 3.492 2.542 1.00 0.00 C ATOM 9 C ALA A 128 -8.232 3.641 2.982 1.00 0.00 C ATOM 10 O ALA A 128 -7.928 4.287 3.992 1.00 0.00 O ATOM 11 CB ALA A 128 -10.480 4.826 2.642 1.00 0.00 C ATOM 0 H ALA A 128 -10.762 2.867 4.268 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.712 3.172 1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.991 5.575 2.019 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.505 4.683 2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.487 5.165 3.678 1.00 0.00 H new ATOM 17 N CYS A 129 -7.324 3.013 2.213 1.00 0.00 N ATOM 18 CA CYS A 129 -5.866 3.013 2.503 1.00 0.00 C ATOM 19 C CYS A 129 -5.115 4.038 1.605 1.00 0.00 C ATOM 20 O CYS A 129 -5.452 4.235 0.431 1.00 0.00 O ATOM 21 CB CYS A 129 -5.335 1.580 2.292 1.00 0.00 C ATOM 22 SG CYS A 129 -3.653 1.468 2.926 1.00 0.00 S ATOM 0 H CYS A 129 -7.573 2.490 1.373 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.691 3.319 3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.977 0.863 2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -5.354 1.325 1.232 1.00 0.00 H new ATOM 27 N LYS A 130 -4.066 4.667 2.172 1.00 0.00 N ATOM 28 CA LYS A 130 -3.244 5.687 1.465 1.00 0.00 C ATOM 29 C LYS A 130 -2.334 5.031 0.382 1.00 0.00 C ATOM 30 O LYS A 130 -1.581 4.092 0.663 1.00 0.00 O ATOM 31 CB LYS A 130 -2.412 6.463 2.529 1.00 0.00 C ATOM 32 CG LYS A 130 -1.523 7.626 2.023 1.00 0.00 C ATOM 33 CD LYS A 130 -2.285 8.809 1.391 1.00 0.00 C ATOM 34 CE LYS A 130 -1.339 9.924 0.909 1.00 0.00 C ATOM 35 NZ LYS A 130 -2.086 11.039 0.301 1.00 0.00 N ATOM 0 H LYS A 130 -3.760 4.488 3.129 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.892 6.384 0.934 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.103 6.864 3.271 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.771 5.747 3.044 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -0.932 8.000 2.859 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -0.821 7.232 1.288 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -2.877 8.449 0.549 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -2.984 9.219 2.120 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -0.752 10.293 1.750 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -0.635 9.517 0.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -1.420 11.773 -0.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -2.627 10.690 -0.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -2.740 11.442 1.002 1.00 0.00 H new ATOM 49 N SER A 131 -2.417 5.565 -0.851 1.00 0.00 N ATOM 50 CA SER A 131 -1.648 5.056 -2.012 1.00 0.00 C ATOM 51 C SER A 131 -0.242 5.718 -2.077 1.00 0.00 C ATOM 52 O SER A 131 -0.085 6.845 -2.560 1.00 0.00 O ATOM 53 CB SER A 131 -2.467 5.273 -3.309 1.00 0.00 C ATOM 54 OG SER A 131 -2.779 6.645 -3.542 1.00 0.00 O ATOM 0 H SER A 131 -3.016 6.360 -1.074 1.00 0.00 H new ATOM 0 HA SER A 131 -1.479 3.985 -1.899 1.00 0.00 H new ATOM 0 HB2 SER A 131 -1.905 4.884 -4.158 1.00 0.00 H new ATOM 0 HB3 SER A 131 -3.392 4.700 -3.249 1.00 0.00 H new ATOM 0 HG SER A 131 -2.009 7.201 -3.302 1.00 0.00 H new ATOM 60 N THR A 132 0.771 4.998 -1.563 1.00 0.00 N ATOM 61 CA THR A 132 2.186 5.459 -1.571 1.00 0.00 C ATOM 62 C THR A 132 3.065 4.177 -1.495 1.00 0.00 C ATOM 63 O THR A 132 3.344 3.665 -0.408 1.00 0.00 O ATOM 64 CB THR A 132 2.460 6.536 -0.466 1.00 0.00 C ATOM 65 OG1 THR A 132 3.810 6.971 -0.577 1.00 0.00 O ATOM 66 CG2 THR A 132 2.213 6.133 1.004 1.00 0.00 C ATOM 0 H THR A 132 0.641 4.083 -1.130 1.00 0.00 H new ATOM 0 HA THR A 132 2.440 5.996 -2.485 1.00 0.00 H new ATOM 0 HB THR A 132 1.720 7.310 -0.669 1.00 0.00 H new ATOM 0 HG1 THR A 132 4.401 6.314 -0.154 1.00 0.00 H new ATOM 0 HG21 THR A 132 2.444 6.976 1.656 1.00 0.00 H new ATOM 0 HG22 THR A 132 1.168 5.850 1.133 1.00 0.00 H new ATOM 0 HG23 THR A 132 2.852 5.289 1.262 1.00 0.00 H new ATOM 74 N GLN A 133 3.498 3.656 -2.662 1.00 0.00 N ATOM 75 CA GLN A 133 4.263 2.378 -2.739 1.00 0.00 C ATOM 76 C GLN A 133 5.776 2.648 -2.489 1.00 0.00 C ATOM 77 O GLN A 133 6.492 3.167 -3.352 1.00 0.00 O ATOM 78 CB GLN A 133 4.014 1.659 -4.094 1.00 0.00 C ATOM 79 CG GLN A 133 2.562 1.148 -4.264 1.00 0.00 C ATOM 80 CD GLN A 133 2.351 0.267 -5.504 1.00 0.00 C ATOM 81 OE1 GLN A 133 2.583 -0.941 -5.475 1.00 0.00 O ATOM 82 NE2 GLN A 133 1.897 0.842 -6.608 1.00 0.00 N ATOM 0 H GLN A 133 3.335 4.095 -3.568 1.00 0.00 H new ATOM 0 HA GLN A 133 3.909 1.706 -1.957 1.00 0.00 H new ATOM 0 HB2 GLN A 133 4.247 2.345 -4.908 1.00 0.00 H new ATOM 0 HB3 GLN A 133 4.700 0.816 -4.181 1.00 0.00 H new ATOM 0 HG2 GLN A 133 2.281 0.581 -3.376 1.00 0.00 H new ATOM 0 HG3 GLN A 133 1.891 2.005 -4.321 1.00 0.00 H new ATOM 0 HE21 GLN A 133 1.708 1.844 -6.620 1.00 0.00 H new ATOM 0 HE22 GLN A 133 1.736 0.282 -7.445 1.00 0.00 H new ATOM 91 N ASP A 134 6.215 2.306 -1.266 1.00 0.00 N ATOM 92 CA ASP A 134 7.602 2.540 -0.769 1.00 0.00 C ATOM 93 C ASP A 134 8.291 1.191 -0.340 1.00 0.00 C ATOM 94 O ASP A 134 7.581 0.203 -0.107 1.00 0.00 O ATOM 95 CB ASP A 134 7.545 3.508 0.453 1.00 0.00 C ATOM 96 CG ASP A 134 7.043 4.928 0.150 1.00 0.00 C ATOM 97 OD1 ASP A 134 7.770 5.703 -0.510 1.00 0.00 O ATOM 98 OD2 ASP A 134 5.915 5.268 0.570 1.00 0.00 O ATOM 0 H ASP A 134 5.616 1.852 -0.577 1.00 0.00 H new ATOM 0 HA ASP A 134 8.191 2.978 -1.575 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.899 3.068 1.213 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.543 3.579 0.885 1.00 0.00 H new ATOM 103 N PRO A 135 9.647 1.090 -0.161 1.00 0.00 N ATOM 104 CA PRO A 135 10.319 -0.146 0.347 1.00 0.00 C ATOM 105 C PRO A 135 9.858 -0.712 1.729 1.00 0.00 C ATOM 106 O PRO A 135 9.695 -1.930 1.848 1.00 0.00 O ATOM 107 CB PRO A 135 11.812 0.242 0.344 1.00 0.00 C ATOM 108 CG PRO A 135 11.937 1.343 -0.708 1.00 0.00 C ATOM 109 CD PRO A 135 10.620 2.111 -0.601 1.00 0.00 C ATOM 0 HA PRO A 135 10.056 -0.989 -0.292 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.129 0.597 1.325 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.441 -0.613 0.096 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.792 1.989 -0.510 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.076 0.927 -1.706 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.692 2.929 0.116 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.334 2.549 -1.557 1.00 0.00 H new ATOM 117 N MET A 136 9.613 0.151 2.738 1.00 0.00 N ATOM 118 CA MET A 136 9.008 -0.268 4.040 1.00 0.00 C ATOM 119 C MET A 136 7.453 -0.510 3.996 1.00 0.00 C ATOM 120 O MET A 136 6.933 -1.236 4.847 1.00 0.00 O ATOM 121 CB MET A 136 9.398 0.816 5.086 1.00 0.00 C ATOM 122 CG MET A 136 9.130 0.462 6.560 1.00 0.00 C ATOM 123 SD MET A 136 10.055 -1.017 7.026 1.00 0.00 S ATOM 124 CE MET A 136 9.514 -1.224 8.734 1.00 0.00 C ATOM 0 H MET A 136 9.823 1.148 2.684 1.00 0.00 H new ATOM 0 HA MET A 136 9.404 -1.247 4.309 1.00 0.00 H new ATOM 0 HB2 MET A 136 10.460 1.035 4.973 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.857 1.732 4.849 1.00 0.00 H new ATOM 0 HG2 MET A 136 9.418 1.296 7.200 1.00 0.00 H new ATOM 0 HG3 MET A 136 8.064 0.296 6.713 1.00 0.00 H new ATOM 0 HE1 MET A 136 9.998 -2.100 9.165 1.00 0.00 H new ATOM 0 HE2 MET A 136 9.784 -0.339 9.311 1.00 0.00 H new ATOM 0 HE3 MET A 136 8.433 -1.358 8.759 1.00 0.00 H new ATOM 134 N PHE A 137 6.733 0.061 3.010 1.00 0.00 N ATOM 135 CA PHE A 137 5.279 -0.161 2.789 1.00 0.00 C ATOM 136 C PHE A 137 5.039 -1.541 2.101 1.00 0.00 C ATOM 137 O PHE A 137 5.821 -1.976 1.247 1.00 0.00 O ATOM 138 CB PHE A 137 4.790 1.037 1.923 1.00 0.00 C ATOM 139 CG PHE A 137 3.316 1.084 1.483 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.920 0.433 0.307 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.392 1.884 2.165 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.631 0.596 -0.188 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.103 2.051 1.663 1.00 0.00 C ATOM 144 CZ PHE A 137 0.730 1.416 0.481 1.00 0.00 C ATOM 0 H PHE A 137 7.146 0.700 2.331 1.00 0.00 H new ATOM 0 HA PHE A 137 4.718 -0.199 3.723 1.00 0.00 H new ATOM 0 HB2 PHE A 137 4.997 1.952 2.479 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.404 1.065 1.023 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.620 -0.199 -0.218 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.679 2.374 3.084 1.00 0.00 H new ATOM 0 HE1 PHE A 137 1.330 0.086 -1.091 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.394 2.672 2.190 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.263 1.561 0.083 1.00 0.00 H new ATOM 154 N THR A 138 3.925 -2.195 2.476 1.00 0.00 N ATOM 155 CA THR A 138 3.514 -3.506 1.903 1.00 0.00 C ATOM 156 C THR A 138 2.252 -3.284 0.998 1.00 0.00 C ATOM 157 O THR A 138 1.167 -3.071 1.556 1.00 0.00 O ATOM 158 CB THR A 138 3.250 -4.570 3.017 1.00 0.00 C ATOM 159 OG1 THR A 138 2.317 -4.092 3.985 1.00 0.00 O ATOM 160 CG2 THR A 138 4.523 -5.011 3.762 1.00 0.00 C ATOM 0 H THR A 138 3.281 -1.838 3.182 1.00 0.00 H new ATOM 0 HA THR A 138 4.327 -3.904 1.296 1.00 0.00 H new ATOM 0 HB THR A 138 2.846 -5.432 2.486 1.00 0.00 H new ATOM 0 HG1 THR A 138 1.609 -3.586 3.535 1.00 0.00 H new ATOM 0 HG21 THR A 138 4.263 -5.750 4.520 1.00 0.00 H new ATOM 0 HG22 THR A 138 5.226 -5.449 3.053 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.982 -4.146 4.241 1.00 0.00 H new ATOM 168 N PRO A 139 2.312 -3.347 -0.369 1.00 0.00 N ATOM 169 CA PRO A 139 1.111 -3.216 -1.248 1.00 0.00 C ATOM 170 C PRO A 139 -0.048 -4.254 -1.130 1.00 0.00 C ATOM 171 O PRO A 139 -1.162 -3.944 -1.555 1.00 0.00 O ATOM 172 CB PRO A 139 1.720 -3.237 -2.665 1.00 0.00 C ATOM 173 CG PRO A 139 3.152 -2.740 -2.494 1.00 0.00 C ATOM 174 CD PRO A 139 3.571 -3.310 -1.140 1.00 0.00 C ATOM 0 HA PRO A 139 0.575 -2.315 -0.949 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.700 -4.242 -3.087 1.00 0.00 H new ATOM 0 HB3 PRO A 139 1.159 -2.595 -3.344 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.798 -3.096 -3.296 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.202 -1.651 -2.504 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.007 -4.304 -1.242 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.319 -2.682 -0.655 1.00 0.00 H new ATOM 182 N LYS A 140 0.185 -5.455 -0.563 1.00 0.00 N ATOM 183 CA LYS A 140 -0.867 -6.496 -0.381 1.00 0.00 C ATOM 184 C LYS A 140 -1.868 -6.050 0.726 1.00 0.00 C ATOM 185 O LYS A 140 -1.515 -5.966 1.908 1.00 0.00 O ATOM 186 CB LYS A 140 -0.228 -7.865 -0.026 1.00 0.00 C ATOM 187 CG LYS A 140 0.580 -8.521 -1.170 1.00 0.00 C ATOM 188 CD LYS A 140 1.175 -9.889 -0.784 1.00 0.00 C ATOM 189 CE LYS A 140 1.987 -10.519 -1.930 1.00 0.00 C ATOM 190 NZ LYS A 140 2.546 -11.825 -1.539 1.00 0.00 N ATOM 0 H LYS A 140 1.102 -5.738 -0.217 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.411 -6.613 -1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.429 -7.731 0.833 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -1.018 -8.550 0.281 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -0.067 -8.645 -2.039 1.00 0.00 H new ATOM 0 HG3 LYS A 140 1.387 -7.851 -1.467 1.00 0.00 H new ATOM 0 HD2 LYS A 140 1.816 -9.770 0.090 1.00 0.00 H new ATOM 0 HD3 LYS A 140 0.369 -10.565 -0.498 1.00 0.00 H new ATOM 0 HE2 LYS A 140 1.349 -10.642 -2.805 1.00 0.00 H new ATOM 0 HE3 LYS A 140 2.796 -9.847 -2.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 3.087 -12.223 -2.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 3.174 -11.702 -0.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 1.772 -12.473 -1.289 1.00 0.00 H new ATOM 204 N GLY A 141 -3.102 -5.732 0.298 1.00 0.00 N ATOM 205 CA GLY A 141 -4.139 -5.132 1.177 1.00 0.00 C ATOM 206 C GLY A 141 -4.304 -3.588 1.092 1.00 0.00 C ATOM 207 O GLY A 141 -5.389 -3.105 1.426 1.00 0.00 O ATOM 0 H GLY A 141 -3.415 -5.880 -0.662 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -5.098 -5.592 0.939 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.907 -5.395 2.209 1.00 0.00 H new ATOM 211 N CYS A 142 -3.274 -2.823 0.664 1.00 0.00 N ATOM 212 CA CYS A 142 -3.342 -1.343 0.536 1.00 0.00 C ATOM 213 C CYS A 142 -3.427 -0.963 -0.972 1.00 0.00 C ATOM 214 O CYS A 142 -4.518 -0.601 -1.422 1.00 0.00 O ATOM 215 CB CYS A 142 -2.163 -0.717 1.312 1.00 0.00 C ATOM 216 SG CYS A 142 -2.401 1.064 1.427 1.00 0.00 S ATOM 0 H CYS A 142 -2.370 -3.212 0.396 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.243 -0.930 0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.098 -1.151 2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.223 -0.937 0.807 1.00 0.00 H new ATOM 221 N ASP A 143 -2.324 -1.066 -1.750 1.00 0.00 N ATOM 222 CA ASP A 143 -2.349 -0.878 -3.231 1.00 0.00 C ATOM 223 C ASP A 143 -2.436 -2.286 -3.894 1.00 0.00 C ATOM 224 O ASP A 143 -1.420 -2.879 -4.273 1.00 0.00 O ATOM 225 CB ASP A 143 -1.092 -0.094 -3.706 1.00 0.00 C ATOM 226 CG ASP A 143 -1.108 1.404 -3.383 1.00 0.00 C ATOM 227 OD1 ASP A 143 -1.969 2.128 -3.928 1.00 0.00 O ATOM 228 OD2 ASP A 143 -0.252 1.864 -2.598 1.00 0.00 O ATOM 0 H ASP A 143 -1.398 -1.279 -1.380 1.00 0.00 H new ATOM 0 HA ASP A 143 -3.216 -0.286 -3.525 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -0.209 -0.540 -3.249 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -0.990 -0.218 -4.784 1.00 0.00 H new ATOM 233 N ASN A 144 -3.669 -2.820 -3.997 1.00 0.00 N ATOM 234 CA ASN A 144 -3.924 -4.187 -4.516 1.00 0.00 C ATOM 235 C ASN A 144 -5.067 -4.093 -5.551 1.00 0.00 C ATOM 236 O ASN A 144 -4.784 -4.220 -6.763 1.00 0.00 O ATOM 237 CB ASN A 144 -4.222 -5.135 -3.319 1.00 0.00 C ATOM 238 CG ASN A 144 -4.304 -6.631 -3.677 1.00 0.00 C ATOM 239 OD1 ASN A 144 -5.370 -7.150 -4.006 1.00 0.00 O ATOM 240 ND2 ASN A 144 -3.193 -7.350 -3.619 1.00 0.00 N ATOM 241 OXT ASN A 144 -6.243 -3.898 -5.166 1.00 0.00 O ATOM 0 H ASN A 144 -4.516 -2.321 -3.725 1.00 0.00 H new ATOM 0 HA ASN A 144 -3.060 -4.611 -5.027 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -3.446 -4.999 -2.566 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -5.165 -4.834 -2.863 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -3.216 -8.344 -3.848 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -2.314 -6.910 -3.345 1.00 0.00 H new TER 248 ASN A 144