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 43:sc= 0.312 USER MOD Single : A 132 THR OG1 : rot 131:sc= 0.935 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=-0.43) 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 -7.715 2.262 6.676 1.00 0.00 C HETATM 2 O ACE A 127 -7.479 1.177 6.136 1.00 0.00 O HETATM 3 CH3 ACE A 127 -7.622 2.404 8.195 1.00 0.00 C HETATM 0 H1 ACE A 127 -6.874 3.156 8.445 1.00 0.00 H new HETATM 0 H2 ACE A 127 -8.590 2.710 8.592 1.00 0.00 H new HETATM 0 H3 ACE A 127 -7.336 1.448 8.633 1.00 0.00 H new ATOM 7 N ALA A 128 -8.053 3.377 6.010 1.00 0.00 N ATOM 8 CA ALA A 128 -8.195 3.423 4.532 1.00 0.00 C ATOM 9 C ALA A 128 -6.859 3.881 3.885 1.00 0.00 C ATOM 10 O ALA A 128 -6.532 5.073 3.863 1.00 0.00 O ATOM 11 CB ALA A 128 -9.360 4.369 4.178 1.00 0.00 C ATOM 0 H ALA A 128 -8.236 4.269 6.469 1.00 0.00 H new ATOM 0 HA ALA A 128 -8.421 2.432 4.138 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.477 4.413 3.095 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -10.281 3.996 4.627 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -9.147 5.367 4.561 1.00 0.00 H new ATOM 17 N CYS A 129 -6.093 2.900 3.374 1.00 0.00 N ATOM 18 CA CYS A 129 -4.777 3.138 2.728 1.00 0.00 C ATOM 19 C CYS A 129 -4.950 3.067 1.188 1.00 0.00 C ATOM 20 O CYS A 129 -5.387 2.043 0.650 1.00 0.00 O ATOM 21 CB CYS A 129 -3.783 2.084 3.260 1.00 0.00 C ATOM 22 SG CYS A 129 -2.102 2.414 2.695 1.00 0.00 S ATOM 0 H CYS A 129 -6.364 1.917 3.394 1.00 0.00 H new ATOM 0 HA CYS A 129 -4.384 4.127 2.965 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -3.807 2.078 4.350 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.091 1.092 2.929 1.00 0.00 H new ATOM 27 N LYS A 130 -4.604 4.167 0.497 1.00 0.00 N ATOM 28 CA LYS A 130 -4.733 4.275 -0.981 1.00 0.00 C ATOM 29 C LYS A 130 -3.303 4.292 -1.602 1.00 0.00 C ATOM 30 O LYS A 130 -2.806 3.221 -1.960 1.00 0.00 O ATOM 31 CB LYS A 130 -5.662 5.484 -1.298 1.00 0.00 C ATOM 32 CG LYS A 130 -6.009 5.652 -2.794 1.00 0.00 C ATOM 33 CD LYS A 130 -6.895 6.886 -3.069 1.00 0.00 C ATOM 34 CE LYS A 130 -7.250 7.106 -4.552 1.00 0.00 C ATOM 35 NZ LYS A 130 -6.103 7.550 -5.369 1.00 0.00 N ATOM 0 H LYS A 130 -4.228 5.007 0.937 1.00 0.00 H new ATOM 0 HA LYS A 130 -5.220 3.420 -1.450 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -6.588 5.372 -0.734 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -5.182 6.397 -0.945 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -5.087 5.738 -3.369 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -6.522 4.757 -3.146 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -7.819 6.787 -2.499 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -6.384 7.774 -2.696 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -7.644 6.177 -4.966 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -8.045 7.848 -4.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -6.408 7.680 -6.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -5.740 8.451 -4.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -5.351 6.832 -5.331 1.00 0.00 H new ATOM 49 N SER A 131 -2.652 5.469 -1.726 1.00 0.00 N ATOM 50 CA SER A 131 -1.307 5.597 -2.342 1.00 0.00 C ATOM 51 C SER A 131 -0.213 5.632 -1.240 1.00 0.00 C ATOM 52 O SER A 131 0.009 6.661 -0.592 1.00 0.00 O ATOM 53 CB SER A 131 -1.274 6.841 -3.265 1.00 0.00 C ATOM 54 OG SER A 131 -1.557 8.052 -2.568 1.00 0.00 O ATOM 0 H SER A 131 -3.040 6.356 -1.404 1.00 0.00 H new ATOM 0 HA SER A 131 -1.095 4.727 -2.964 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.292 6.916 -3.731 1.00 0.00 H new ATOM 0 HB3 SER A 131 -1.999 6.711 -4.068 1.00 0.00 H new ATOM 0 HG SER A 131 -1.081 8.055 -1.711 1.00 0.00 H new ATOM 60 N THR A 132 0.453 4.482 -1.034 1.00 0.00 N ATOM 61 CA THR A 132 1.584 4.355 -0.077 1.00 0.00 C ATOM 62 C THR A 132 2.606 3.412 -0.775 1.00 0.00 C ATOM 63 O THR A 132 2.426 2.189 -0.807 1.00 0.00 O ATOM 64 CB THR A 132 1.110 3.838 1.317 1.00 0.00 C ATOM 65 OG1 THR A 132 0.082 4.677 1.835 1.00 0.00 O ATOM 66 CG2 THR A 132 2.233 3.817 2.370 1.00 0.00 C ATOM 0 H THR A 132 0.229 3.614 -1.520 1.00 0.00 H new ATOM 0 HA THR A 132 2.044 5.317 0.148 1.00 0.00 H new ATOM 0 HB THR A 132 0.760 2.820 1.144 1.00 0.00 H new ATOM 0 HG1 THR A 132 -0.667 4.125 2.142 1.00 0.00 H new ATOM 0 HG21 THR A 132 1.838 3.448 3.316 1.00 0.00 H new ATOM 0 HG22 THR A 132 3.036 3.162 2.032 1.00 0.00 H new ATOM 0 HG23 THR A 132 2.621 4.826 2.508 1.00 0.00 H new ATOM 74 N GLN A 133 3.662 4.015 -1.351 1.00 0.00 N ATOM 75 CA GLN A 133 4.738 3.277 -2.068 1.00 0.00 C ATOM 76 C GLN A 133 6.090 3.652 -1.404 1.00 0.00 C ATOM 77 O GLN A 133 6.693 4.681 -1.732 1.00 0.00 O ATOM 78 CB GLN A 133 4.717 3.625 -3.587 1.00 0.00 C ATOM 79 CG GLN A 133 3.542 3.021 -4.397 1.00 0.00 C ATOM 80 CD GLN A 133 3.615 1.503 -4.662 1.00 0.00 C ATOM 81 OE1 GLN A 133 4.633 0.839 -4.463 1.00 0.00 O ATOM 82 NE2 GLN A 133 2.531 0.924 -5.151 1.00 0.00 N ATOM 0 H GLN A 133 3.801 5.025 -1.337 1.00 0.00 H new ATOM 0 HA GLN A 133 4.587 2.200 -1.995 1.00 0.00 H new ATOM 0 HB2 GLN A 133 4.688 4.709 -3.692 1.00 0.00 H new ATOM 0 HB3 GLN A 133 5.653 3.287 -4.032 1.00 0.00 H new ATOM 0 HG2 GLN A 133 2.614 3.233 -3.867 1.00 0.00 H new ATOM 0 HG3 GLN A 133 3.486 3.535 -5.356 1.00 0.00 H new ATOM 0 HE21 GLN A 133 1.689 1.475 -5.315 1.00 0.00 H new ATOM 0 HE22 GLN A 133 2.538 -0.074 -5.364 1.00 0.00 H new ATOM 91 N ASP A 134 6.541 2.817 -0.448 1.00 0.00 N ATOM 92 CA ASP A 134 7.835 3.013 0.271 1.00 0.00 C ATOM 93 C ASP A 134 8.688 1.696 0.209 1.00 0.00 C ATOM 94 O ASP A 134 8.093 0.610 0.246 1.00 0.00 O ATOM 95 CB ASP A 134 7.602 3.424 1.753 1.00 0.00 C ATOM 96 CG ASP A 134 6.945 4.799 1.945 1.00 0.00 C ATOM 97 OD1 ASP A 134 7.662 5.823 1.913 1.00 0.00 O ATOM 98 OD2 ASP A 134 5.708 4.857 2.121 1.00 0.00 O ATOM 0 H ASP A 134 6.028 1.988 -0.146 1.00 0.00 H new ATOM 0 HA ASP A 134 8.376 3.820 -0.223 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.978 2.669 2.231 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.561 3.420 2.272 1.00 0.00 H new ATOM 103 N PRO A 135 10.060 1.708 0.171 1.00 0.00 N ATOM 104 CA PRO A 135 10.895 0.468 0.160 1.00 0.00 C ATOM 105 C PRO A 135 10.692 -0.578 1.300 1.00 0.00 C ATOM 106 O PRO A 135 10.655 -1.777 1.009 1.00 0.00 O ATOM 107 CB PRO A 135 12.337 1.017 0.136 1.00 0.00 C ATOM 108 CG PRO A 135 12.229 2.403 -0.495 1.00 0.00 C ATOM 109 CD PRO A 135 10.873 2.926 -0.021 1.00 0.00 C ATOM 0 HA PRO A 135 10.604 -0.142 -0.695 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.753 1.074 1.142 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.995 0.370 -0.445 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.042 3.053 -0.171 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.278 2.350 -1.583 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.967 3.492 0.906 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.424 3.592 -0.758 1.00 0.00 H new ATOM 117 N MET A 136 10.527 -0.135 2.563 1.00 0.00 N ATOM 118 CA MET A 136 10.177 -1.036 3.702 1.00 0.00 C ATOM 119 C MET A 136 8.665 -1.465 3.764 1.00 0.00 C ATOM 120 O MET A 136 8.359 -2.485 4.388 1.00 0.00 O ATOM 121 CB MET A 136 10.631 -0.311 5.002 1.00 0.00 C ATOM 122 CG MET A 136 10.639 -1.161 6.285 1.00 0.00 C ATOM 123 SD MET A 136 11.759 -2.566 6.098 1.00 0.00 S ATOM 124 CE MET A 136 11.523 -3.393 7.683 1.00 0.00 C ATOM 0 H MET A 136 10.629 0.844 2.830 1.00 0.00 H new ATOM 0 HA MET A 136 10.696 -1.985 3.568 1.00 0.00 H new ATOM 0 HB2 MET A 136 11.636 0.080 4.843 1.00 0.00 H new ATOM 0 HB3 MET A 136 9.977 0.546 5.163 1.00 0.00 H new ATOM 0 HG2 MET A 136 10.949 -0.550 7.132 1.00 0.00 H new ATOM 0 HG3 MET A 136 9.631 -1.516 6.500 1.00 0.00 H new ATOM 0 HE1 MET A 136 12.149 -4.284 7.725 1.00 0.00 H new ATOM 0 HE2 MET A 136 11.801 -2.716 8.491 1.00 0.00 H new ATOM 0 HE3 MET A 136 10.477 -3.679 7.792 1.00 0.00 H new ATOM 134 N PHE A 137 7.744 -0.720 3.119 1.00 0.00 N ATOM 135 CA PHE A 137 6.295 -1.041 3.075 1.00 0.00 C ATOM 136 C PHE A 137 5.979 -2.074 1.949 1.00 0.00 C ATOM 137 O PHE A 137 6.598 -2.069 0.879 1.00 0.00 O ATOM 138 CB PHE A 137 5.543 0.305 2.855 1.00 0.00 C ATOM 139 CG PHE A 137 4.009 0.246 2.935 1.00 0.00 C ATOM 140 CD1 PHE A 137 3.364 0.209 4.176 1.00 0.00 C ATOM 141 CD2 PHE A 137 3.245 0.217 1.762 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.975 0.137 4.242 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.857 0.148 1.833 1.00 0.00 C ATOM 144 CZ PHE A 137 1.223 0.106 3.071 1.00 0.00 C ATOM 0 H PHE A 137 7.983 0.130 2.608 1.00 0.00 H new ATOM 0 HA PHE A 137 5.971 -1.508 4.005 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.898 1.021 3.597 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.820 0.696 1.876 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.945 0.236 5.086 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.734 0.248 0.800 1.00 0.00 H new ATOM 0 HE1 PHE A 137 1.481 0.105 5.202 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.271 0.127 0.926 1.00 0.00 H new ATOM 0 HZ PHE A 137 0.146 0.049 3.123 1.00 0.00 H new ATOM 154 N THR A 138 4.975 -2.930 2.216 1.00 0.00 N ATOM 155 CA THR A 138 4.458 -3.925 1.237 1.00 0.00 C ATOM 156 C THR A 138 3.099 -3.365 0.680 1.00 0.00 C ATOM 157 O THR A 138 2.135 -3.325 1.454 1.00 0.00 O ATOM 158 CB THR A 138 4.308 -5.317 1.927 1.00 0.00 C ATOM 159 OG1 THR A 138 5.568 -5.741 2.440 1.00 0.00 O ATOM 160 CG2 THR A 138 3.817 -6.430 0.982 1.00 0.00 C ATOM 0 H THR A 138 4.494 -2.957 3.115 1.00 0.00 H new ATOM 0 HA THR A 138 5.144 -4.074 0.403 1.00 0.00 H new ATOM 0 HB THR A 138 3.563 -5.173 2.710 1.00 0.00 H new ATOM 0 HG1 THR A 138 5.468 -6.614 2.873 1.00 0.00 H new ATOM 0 HG21 THR A 138 3.738 -7.367 1.534 1.00 0.00 H new ATOM 0 HG22 THR A 138 2.840 -6.162 0.580 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.526 -6.550 0.162 1.00 0.00 H new ATOM 168 N PRO A 139 2.949 -2.959 -0.621 1.00 0.00 N ATOM 169 CA PRO A 139 1.653 -2.458 -1.179 1.00 0.00 C ATOM 170 C PRO A 139 0.414 -3.408 -1.298 1.00 0.00 C ATOM 171 O PRO A 139 -0.627 -2.957 -1.784 1.00 0.00 O ATOM 172 CB PRO A 139 2.065 -1.953 -2.577 1.00 0.00 C ATOM 173 CG PRO A 139 3.554 -1.644 -2.486 1.00 0.00 C ATOM 174 CD PRO A 139 4.081 -2.713 -1.536 1.00 0.00 C ATOM 0 HA PRO A 139 1.253 -1.739 -0.465 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.868 -2.707 -3.339 1.00 0.00 H new ATOM 0 HB3 PRO A 139 1.498 -1.065 -2.854 1.00 0.00 H new ATOM 0 HG2 PRO A 139 4.036 -1.701 -3.462 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.733 -0.640 -2.100 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.367 -3.618 -2.071 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.964 -2.369 -0.997 1.00 0.00 H new ATOM 182 N LYS A 140 0.496 -4.681 -0.858 1.00 0.00 N ATOM 183 CA LYS A 140 -0.640 -5.645 -0.886 1.00 0.00 C ATOM 184 C LYS A 140 -1.715 -5.229 0.166 1.00 0.00 C ATOM 185 O LYS A 140 -1.466 -5.256 1.377 1.00 0.00 O ATOM 186 CB LYS A 140 -0.065 -7.065 -0.630 1.00 0.00 C ATOM 187 CG LYS A 140 -1.075 -8.221 -0.812 1.00 0.00 C ATOM 188 CD LYS A 140 -0.478 -9.636 -0.630 1.00 0.00 C ATOM 189 CE LYS A 140 0.032 -10.004 0.781 1.00 0.00 C ATOM 190 NZ LYS A 140 -1.042 -10.085 1.790 1.00 0.00 N ATOM 0 H LYS A 140 1.352 -5.077 -0.471 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.141 -5.644 -1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.776 -7.227 -1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 140 0.329 -7.103 0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.888 -8.090 -0.098 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -1.511 -8.151 -1.809 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -1.237 -10.364 -0.917 1.00 0.00 H new ATOM 0 HD3 LYS A 140 0.350 -9.747 -1.330 1.00 0.00 H new ATOM 0 HE2 LYS A 140 0.549 -10.962 0.734 1.00 0.00 H new ATOM 0 HE3 LYS A 140 0.764 -9.262 1.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -0.633 -10.335 2.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -1.521 -9.165 1.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -1.730 -10.812 1.507 1.00 0.00 H new ATOM 204 N GLY A 141 -2.891 -4.820 -0.337 1.00 0.00 N ATOM 205 CA GLY A 141 -3.973 -4.227 0.494 1.00 0.00 C ATOM 206 C GLY A 141 -4.087 -2.676 0.450 1.00 0.00 C ATOM 207 O GLY A 141 -5.187 -2.167 0.680 1.00 0.00 O ATOM 0 H GLY A 141 -3.127 -4.887 -1.327 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.925 -4.652 0.175 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.819 -4.532 1.529 1.00 0.00 H new ATOM 211 N CYS A 142 -2.997 -1.934 0.154 1.00 0.00 N ATOM 212 CA CYS A 142 -3.018 -0.454 0.020 1.00 0.00 C ATOM 213 C CYS A 142 -3.230 -0.071 -1.473 1.00 0.00 C ATOM 214 O CYS A 142 -4.315 0.409 -1.815 1.00 0.00 O ATOM 215 CB CYS A 142 -1.739 0.135 0.650 1.00 0.00 C ATOM 216 SG CYS A 142 -1.921 1.920 0.767 1.00 0.00 S ATOM 0 H CYS A 142 -2.075 -2.342 0.000 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.855 -0.019 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.573 -0.293 1.639 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -0.869 -0.117 0.044 1.00 0.00 H new ATOM 221 N ASP A 143 -2.228 -0.307 -2.350 1.00 0.00 N ATOM 222 CA ASP A 143 -2.376 -0.154 -3.823 1.00 0.00 C ATOM 223 C ASP A 143 -2.706 -1.572 -4.370 1.00 0.00 C ATOM 224 O ASP A 143 -1.806 -2.379 -4.634 1.00 0.00 O ATOM 225 CB ASP A 143 -1.084 0.424 -4.464 1.00 0.00 C ATOM 226 CG ASP A 143 -0.764 1.876 -4.082 1.00 0.00 C ATOM 227 OD1 ASP A 143 -1.282 2.803 -4.743 1.00 0.00 O ATOM 228 OD2 ASP A 143 0.007 2.091 -3.121 1.00 0.00 O ATOM 0 H ASP A 143 -1.297 -0.608 -2.063 1.00 0.00 H new ATOM 0 HA ASP A 143 -3.167 0.553 -4.071 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -0.241 -0.205 -4.178 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -1.175 0.361 -5.548 1.00 0.00 H new ATOM 233 N ASN A 144 -4.014 -1.876 -4.480 1.00 0.00 N ATOM 234 CA ASN A 144 -4.505 -3.223 -4.860 1.00 0.00 C ATOM 235 C ASN A 144 -5.600 -3.048 -5.934 1.00 0.00 C ATOM 236 O ASN A 144 -6.723 -2.593 -5.613 1.00 0.00 O ATOM 237 CB ASN A 144 -4.984 -3.960 -3.576 1.00 0.00 C ATOM 238 CG ASN A 144 -5.247 -5.467 -3.752 1.00 0.00 C ATOM 239 OD1 ASN A 144 -4.320 -6.275 -3.795 1.00 0.00 O ATOM 240 ND2 ASN A 144 -6.503 -5.875 -3.849 1.00 0.00 N ATOM 241 OXT ASN A 144 -5.335 -3.372 -7.113 1.00 0.00 O ATOM 0 H ASN A 144 -4.760 -1.201 -4.310 1.00 0.00 H new ATOM 0 HA ASN A 144 -3.725 -3.846 -5.298 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -4.234 -3.826 -2.797 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -5.899 -3.485 -3.223 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -6.710 -6.868 -3.961 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -7.264 -5.197 -3.812 1.00 0.00 H new TER 248 ASN A 144