USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 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+ 151:sc= 0 (180deg=-0.521) USER MOD Single : A 131 SER OG : rot 45:sc= 0.253 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 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 40:sc= 0.327 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 -10.071 1.259 3.959 1.00 0.00 C HETATM 2 O ACE A 127 -9.761 0.719 2.893 1.00 0.00 O HETATM 3 CH3 ACE A 127 -10.661 0.432 5.101 1.00 0.00 C HETATM 0 H1 ACE A 127 -10.016 0.508 5.976 1.00 0.00 H new HETATM 0 H2 ACE A 127 -11.654 0.809 5.348 1.00 0.00 H new HETATM 0 H3 ACE A 127 -10.735 -0.611 4.794 1.00 0.00 H new ATOM 7 N ALA A 128 -9.922 2.569 4.211 1.00 0.00 N ATOM 8 CA ALA A 128 -9.364 3.524 3.219 1.00 0.00 C ATOM 9 C ALA A 128 -7.845 3.717 3.473 1.00 0.00 C ATOM 10 O ALA A 128 -7.436 4.477 4.359 1.00 0.00 O ATOM 11 CB ALA A 128 -10.143 4.851 3.319 1.00 0.00 C ATOM 0 H ALA A 128 -10.180 3.001 5.098 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.475 3.137 2.206 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.744 5.562 2.596 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.197 4.671 3.107 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.039 5.259 4.324 1.00 0.00 H new ATOM 17 N CYS A 129 -7.024 2.994 2.690 1.00 0.00 N ATOM 18 CA CYS A 129 -5.543 3.018 2.810 1.00 0.00 C ATOM 19 C CYS A 129 -4.920 3.819 1.636 1.00 0.00 C ATOM 20 O CYS A 129 -5.274 3.620 0.467 1.00 0.00 O ATOM 21 CB CYS A 129 -5.037 1.562 2.836 1.00 0.00 C ATOM 22 SG CYS A 129 -3.268 1.529 3.182 1.00 0.00 S ATOM 0 H CYS A 129 -7.362 2.374 1.954 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.243 3.517 3.731 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.575 0.995 3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -5.237 1.082 1.878 1.00 0.00 H new ATOM 27 N LYS A 130 -3.962 4.707 1.963 1.00 0.00 N ATOM 28 CA LYS A 130 -3.272 5.566 0.961 1.00 0.00 C ATOM 29 C LYS A 130 -2.218 4.750 0.159 1.00 0.00 C ATOM 30 O LYS A 130 -1.333 4.112 0.738 1.00 0.00 O ATOM 31 CB LYS A 130 -2.576 6.769 1.661 1.00 0.00 C ATOM 32 CG LYS A 130 -3.496 7.850 2.280 1.00 0.00 C ATOM 33 CD LYS A 130 -4.447 8.618 1.330 1.00 0.00 C ATOM 34 CE LYS A 130 -3.794 9.543 0.279 1.00 0.00 C ATOM 35 NZ LYS A 130 -3.296 8.829 -0.913 1.00 0.00 N ATOM 0 H LYS A 130 -3.641 4.854 2.920 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.026 5.940 0.269 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -1.935 6.377 2.451 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.925 7.254 0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -4.104 7.373 3.048 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -2.863 8.581 2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -5.061 7.888 0.803 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -5.120 9.221 1.940 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -4.521 10.292 -0.035 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -2.966 10.078 0.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -3.332 9.462 -1.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -2.314 8.526 -0.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -3.890 7.994 -1.091 1.00 0.00 H new ATOM 49 N SER A 131 -2.328 4.806 -1.180 1.00 0.00 N ATOM 50 CA SER A 131 -1.433 4.065 -2.106 1.00 0.00 C ATOM 51 C SER A 131 -0.115 4.855 -2.353 1.00 0.00 C ATOM 52 O SER A 131 -0.046 5.740 -3.213 1.00 0.00 O ATOM 53 CB SER A 131 -2.209 3.762 -3.413 1.00 0.00 C ATOM 54 OG SER A 131 -2.695 4.939 -4.054 1.00 0.00 O ATOM 0 H SER A 131 -3.037 5.364 -1.657 1.00 0.00 H new ATOM 0 HA SER A 131 -1.133 3.116 -1.663 1.00 0.00 H new ATOM 0 HB2 SER A 131 -1.557 3.223 -4.100 1.00 0.00 H new ATOM 0 HB3 SER A 131 -3.048 3.104 -3.187 1.00 0.00 H new ATOM 0 HG SER A 131 -1.988 5.617 -4.072 1.00 0.00 H new ATOM 60 N THR A 132 0.919 4.527 -1.559 1.00 0.00 N ATOM 61 CA THR A 132 2.256 5.175 -1.641 1.00 0.00 C ATOM 62 C THR A 132 3.277 4.030 -1.392 1.00 0.00 C ATOM 63 O THR A 132 3.542 3.662 -0.243 1.00 0.00 O ATOM 64 CB THR A 132 2.373 6.349 -0.618 1.00 0.00 C ATOM 65 OG1 THR A 132 1.334 7.301 -0.835 1.00 0.00 O ATOM 66 CG2 THR A 132 3.703 7.113 -0.722 1.00 0.00 C ATOM 0 H THR A 132 0.860 3.806 -0.840 1.00 0.00 H new ATOM 0 HA THR A 132 2.441 5.642 -2.608 1.00 0.00 H new ATOM 0 HB THR A 132 2.304 5.885 0.366 1.00 0.00 H new ATOM 0 HG1 THR A 132 1.418 8.031 -0.186 1.00 0.00 H new ATOM 0 HG21 THR A 132 3.720 7.915 0.016 1.00 0.00 H new ATOM 0 HG22 THR A 132 4.531 6.429 -0.534 1.00 0.00 H new ATOM 0 HG23 THR A 132 3.802 7.537 -1.721 1.00 0.00 H new ATOM 74 N GLN A 133 3.848 3.479 -2.481 1.00 0.00 N ATOM 75 CA GLN A 133 4.718 2.271 -2.416 1.00 0.00 C ATOM 76 C GLN A 133 6.158 2.636 -1.947 1.00 0.00 C ATOM 77 O GLN A 133 6.931 3.265 -2.677 1.00 0.00 O ATOM 78 CB GLN A 133 4.737 1.541 -3.787 1.00 0.00 C ATOM 79 CG GLN A 133 3.361 0.971 -4.217 1.00 0.00 C ATOM 80 CD GLN A 133 3.418 0.115 -5.490 1.00 0.00 C ATOM 81 OE1 GLN A 133 3.737 -1.073 -5.446 1.00 0.00 O ATOM 82 NE2 GLN A 133 3.106 0.688 -6.643 1.00 0.00 N ATOM 0 H GLN A 133 3.726 3.848 -3.424 1.00 0.00 H new ATOM 0 HA GLN A 133 4.300 1.590 -1.675 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.086 2.235 -4.552 1.00 0.00 H new ATOM 0 HB3 GLN A 133 5.459 0.725 -3.743 1.00 0.00 H new ATOM 0 HG2 GLN A 133 2.957 0.369 -3.403 1.00 0.00 H new ATOM 0 HG3 GLN A 133 2.669 1.798 -4.377 1.00 0.00 H new ATOM 0 HE21 GLN A 133 2.843 1.673 -6.668 1.00 0.00 H new ATOM 0 HE22 GLN A 133 3.129 0.144 -7.505 1.00 0.00 H new ATOM 91 N ASP A 134 6.472 2.240 -0.700 1.00 0.00 N ATOM 92 CA ASP A 134 7.783 2.508 -0.036 1.00 0.00 C ATOM 93 C ASP A 134 8.462 1.164 0.426 1.00 0.00 C ATOM 94 O ASP A 134 7.758 0.156 0.571 1.00 0.00 O ATOM 95 CB ASP A 134 7.570 3.437 1.198 1.00 0.00 C ATOM 96 CG ASP A 134 7.015 4.837 0.892 1.00 0.00 C ATOM 97 OD1 ASP A 134 7.712 5.639 0.230 1.00 0.00 O ATOM 98 OD2 ASP A 134 5.876 5.136 1.315 1.00 0.00 O ATOM 0 H ASP A 134 5.823 1.719 -0.110 1.00 0.00 H new ATOM 0 HA ASP A 134 8.438 2.999 -0.755 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.890 2.940 1.890 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.524 3.549 1.714 1.00 0.00 H new ATOM 103 N PRO A 135 9.799 1.085 0.728 1.00 0.00 N ATOM 104 CA PRO A 135 10.453 -0.158 1.241 1.00 0.00 C ATOM 105 C PRO A 135 9.889 -0.800 2.549 1.00 0.00 C ATOM 106 O PRO A 135 9.739 -2.025 2.594 1.00 0.00 O ATOM 107 CB PRO A 135 11.930 0.262 1.390 1.00 0.00 C ATOM 108 CG PRO A 135 12.123 1.412 0.404 1.00 0.00 C ATOM 109 CD PRO A 135 10.781 2.145 0.422 1.00 0.00 C ATOM 0 HA PRO A 135 10.265 -0.975 0.544 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.148 0.578 2.410 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.600 -0.567 1.163 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.939 2.067 0.709 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.364 1.046 -0.594 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.766 2.932 1.176 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.572 2.618 -0.537 1.00 0.00 H new ATOM 117 N MET A 136 9.546 0.007 3.574 1.00 0.00 N ATOM 118 CA MET A 136 8.845 -0.486 4.802 1.00 0.00 C ATOM 119 C MET A 136 7.301 -0.725 4.628 1.00 0.00 C ATOM 120 O MET A 136 6.713 -1.471 5.416 1.00 0.00 O ATOM 121 CB MET A 136 9.086 0.507 5.975 1.00 0.00 C ATOM 122 CG MET A 136 10.526 0.588 6.518 1.00 0.00 C ATOM 123 SD MET A 136 11.603 1.472 5.366 1.00 0.00 S ATOM 124 CE MET A 136 13.193 1.314 6.202 1.00 0.00 C ATOM 0 H MET A 136 9.739 1.008 3.586 1.00 0.00 H new ATOM 0 HA MET A 136 9.276 -1.465 5.014 1.00 0.00 H new ATOM 0 HB2 MET A 136 8.788 1.503 5.647 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.426 0.232 6.797 1.00 0.00 H new ATOM 0 HG2 MET A 136 10.527 1.094 7.483 1.00 0.00 H new ATOM 0 HG3 MET A 136 10.913 -0.417 6.685 1.00 0.00 H new ATOM 0 HE1 MET A 136 13.964 1.811 5.614 1.00 0.00 H new ATOM 0 HE2 MET A 136 13.134 1.777 7.187 1.00 0.00 H new ATOM 0 HE3 MET A 136 13.443 0.259 6.311 1.00 0.00 H new ATOM 134 N PHE A 137 6.662 -0.114 3.611 1.00 0.00 N ATOM 135 CA PHE A 137 5.224 -0.295 3.278 1.00 0.00 C ATOM 136 C PHE A 137 5.000 -1.631 2.502 1.00 0.00 C ATOM 137 O PHE A 137 5.849 -2.066 1.716 1.00 0.00 O ATOM 138 CB PHE A 137 4.841 0.968 2.451 1.00 0.00 C ATOM 139 CG PHE A 137 3.427 1.084 1.858 1.00 0.00 C ATOM 140 CD1 PHE A 137 3.154 0.502 0.614 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.455 1.885 2.467 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.941 0.737 -0.021 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.241 2.121 1.826 1.00 0.00 C ATOM 144 CZ PHE A 137 0.992 1.559 0.577 1.00 0.00 C ATOM 0 H PHE A 137 7.136 0.534 2.981 1.00 0.00 H new ATOM 0 HA PHE A 137 4.590 -0.379 4.161 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.000 1.837 3.089 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.549 1.045 1.626 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.891 -0.133 0.145 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.646 2.321 3.436 1.00 0.00 H new ATOM 0 HE1 PHE A 137 1.735 0.282 -0.978 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.493 2.740 2.298 1.00 0.00 H new ATOM 0 HZ PHE A 137 0.060 1.762 0.071 1.00 0.00 H new ATOM 154 N THR A 138 3.823 -2.245 2.724 1.00 0.00 N ATOM 155 CA THR A 138 3.411 -3.502 2.039 1.00 0.00 C ATOM 156 C THR A 138 2.291 -3.158 0.994 1.00 0.00 C ATOM 157 O THR A 138 1.163 -2.881 1.421 1.00 0.00 O ATOM 158 CB THR A 138 2.937 -4.590 3.055 1.00 0.00 C ATOM 159 OG1 THR A 138 1.916 -4.090 3.918 1.00 0.00 O ATOM 160 CG2 THR A 138 4.071 -5.147 3.935 1.00 0.00 C ATOM 0 H THR A 138 3.127 -1.891 3.380 1.00 0.00 H new ATOM 0 HA THR A 138 4.271 -3.928 1.522 1.00 0.00 H new ATOM 0 HB THR A 138 2.553 -5.399 2.434 1.00 0.00 H new ATOM 0 HG1 THR A 138 1.299 -3.528 3.404 1.00 0.00 H new ATOM 0 HG21 THR A 138 3.668 -5.897 4.616 1.00 0.00 H new ATOM 0 HG22 THR A 138 4.832 -5.603 3.302 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.516 -4.336 4.511 1.00 0.00 H new ATOM 168 N PRO A 139 2.518 -3.178 -0.358 1.00 0.00 N ATOM 169 CA PRO A 139 1.454 -2.908 -1.371 1.00 0.00 C ATOM 170 C PRO A 139 0.219 -3.857 -1.442 1.00 0.00 C ATOM 171 O PRO A 139 -0.855 -3.403 -1.843 1.00 0.00 O ATOM 172 CB PRO A 139 2.230 -2.898 -2.704 1.00 0.00 C ATOM 173 CG PRO A 139 3.673 -2.572 -2.327 1.00 0.00 C ATOM 174 CD PRO A 139 3.860 -3.244 -0.969 1.00 0.00 C ATOM 0 HA PRO A 139 0.952 -1.980 -1.097 1.00 0.00 H new ATOM 0 HB2 PRO A 139 2.163 -3.863 -3.206 1.00 0.00 H new ATOM 0 HB3 PRO A 139 1.825 -2.154 -3.390 1.00 0.00 H new ATOM 0 HG2 PRO A 139 4.376 -2.960 -3.065 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.836 -1.496 -2.266 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.201 -4.274 -1.075 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.602 -2.723 -0.363 1.00 0.00 H new ATOM 182 N LYS A 140 0.357 -5.145 -1.066 1.00 0.00 N ATOM 183 CA LYS A 140 -0.769 -6.118 -1.051 1.00 0.00 C ATOM 184 C LYS A 140 -1.733 -5.791 0.132 1.00 0.00 C ATOM 185 O LYS A 140 -1.357 -5.893 1.305 1.00 0.00 O ATOM 186 CB LYS A 140 -0.192 -7.558 -0.982 1.00 0.00 C ATOM 187 CG LYS A 140 -1.243 -8.673 -1.200 1.00 0.00 C ATOM 188 CD LYS A 140 -0.674 -10.110 -1.220 1.00 0.00 C ATOM 189 CE LYS A 140 0.201 -10.494 -2.433 1.00 0.00 C ATOM 190 NZ LYS A 140 -0.548 -10.543 -3.704 1.00 0.00 N ATOM 0 H LYS A 140 1.246 -5.544 -0.764 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.358 -6.044 -1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.591 -7.660 -1.733 1.00 0.00 H new ATOM 0 HB3 LYS A 140 0.279 -7.703 -0.010 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.992 -8.605 -0.411 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -1.757 -8.488 -2.143 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -0.083 -10.254 -0.315 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -1.510 -10.807 -1.169 1.00 0.00 H new ATOM 0 HE2 LYS A 140 1.015 -9.775 -2.527 1.00 0.00 H new ATOM 0 HE3 LYS A 140 0.656 -11.468 -2.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 0.096 -10.806 -4.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -1.308 -11.249 -3.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -0.960 -9.609 -3.900 1.00 0.00 H new ATOM 204 N GLY A 141 -2.960 -5.373 -0.219 1.00 0.00 N ATOM 205 CA GLY A 141 -3.967 -4.883 0.759 1.00 0.00 C ATOM 206 C GLY A 141 -4.142 -3.340 0.839 1.00 0.00 C ATOM 207 O GLY A 141 -5.231 -2.900 1.216 1.00 0.00 O ATOM 0 H GLY A 141 -3.289 -5.362 -1.184 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.931 -5.326 0.511 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.693 -5.250 1.748 1.00 0.00 H new ATOM 211 N CYS A 142 -3.118 -2.531 0.489 1.00 0.00 N ATOM 212 CA CYS A 142 -3.206 -1.045 0.476 1.00 0.00 C ATOM 213 C CYS A 142 -3.405 -0.535 -0.983 1.00 0.00 C ATOM 214 O CYS A 142 -4.453 0.049 -1.275 1.00 0.00 O ATOM 215 CB CYS A 142 -1.971 -0.456 1.187 1.00 0.00 C ATOM 216 SG CYS A 142 -2.244 1.300 1.481 1.00 0.00 S ATOM 0 H CYS A 142 -2.204 -2.885 0.206 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.078 -0.701 1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.798 -0.973 2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.080 -0.601 0.576 1.00 0.00 H new ATOM 221 N ASP A 143 -2.436 -0.778 -1.895 1.00 0.00 N ATOM 222 CA ASP A 143 -2.601 -0.541 -3.361 1.00 0.00 C ATOM 223 C ASP A 143 -3.587 -1.571 -4.009 1.00 0.00 C ATOM 224 O ASP A 143 -4.525 -1.150 -4.692 1.00 0.00 O ATOM 225 CB ASP A 143 -1.221 -0.597 -4.083 1.00 0.00 C ATOM 226 CG ASP A 143 -0.315 0.627 -3.881 1.00 0.00 C ATOM 227 OD1 ASP A 143 0.067 0.923 -2.730 1.00 0.00 O ATOM 228 OD2 ASP A 143 0.026 1.294 -4.883 1.00 0.00 O ATOM 0 H ASP A 143 -1.517 -1.143 -1.644 1.00 0.00 H new ATOM 0 HA ASP A 143 -3.029 0.454 -3.483 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -0.687 -1.483 -3.739 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -1.395 -0.725 -5.151 1.00 0.00 H new ATOM 233 N ASN A 144 -3.387 -2.892 -3.789 1.00 0.00 N ATOM 234 CA ASN A 144 -4.272 -3.959 -4.316 1.00 0.00 C ATOM 235 C ASN A 144 -5.546 -4.072 -3.439 1.00 0.00 C ATOM 236 O ASN A 144 -6.649 -3.785 -3.954 1.00 0.00 O ATOM 237 CB ASN A 144 -3.450 -5.277 -4.364 1.00 0.00 C ATOM 238 CG ASN A 144 -4.144 -6.463 -5.065 1.00 0.00 C ATOM 239 OD1 ASN A 144 -4.353 -6.455 -6.278 1.00 0.00 O ATOM 240 ND2 ASN A 144 -4.507 -7.500 -4.324 1.00 0.00 N ATOM 241 OXT ASN A 144 -5.452 -4.440 -2.245 1.00 0.00 O ATOM 0 H ASN A 144 -2.605 -3.249 -3.240 1.00 0.00 H new ATOM 0 HA ASN A 144 -4.617 -3.731 -5.325 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -2.506 -5.079 -4.872 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -3.207 -5.572 -3.343 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -4.964 -8.302 -4.758 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -4.329 -7.496 -3.320 1.00 0.00 H new TER 248 ASN A 144