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 35:sc= 0.313 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) 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=0.07) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -10.078 0.253 0.723 1.00 0.00 C HETATM 2 O ACE A 127 -9.435 0.165 -0.327 1.00 0.00 O HETATM 3 CH3 ACE A 127 -10.749 -0.983 1.321 1.00 0.00 C HETATM 0 H1 ACE A 127 -10.350 -1.167 2.318 1.00 0.00 H new HETATM 0 H2 ACE A 127 -11.824 -0.818 1.386 1.00 0.00 H new HETATM 0 H3 ACE A 127 -10.552 -1.847 0.686 1.00 0.00 H new ATOM 7 N ALA A 128 -10.233 1.392 1.417 1.00 0.00 N ATOM 8 CA ALA A 128 -9.663 2.691 0.976 1.00 0.00 C ATOM 9 C ALA A 128 -8.229 2.869 1.546 1.00 0.00 C ATOM 10 O ALA A 128 -8.045 3.147 2.736 1.00 0.00 O ATOM 11 CB ALA A 128 -10.603 3.824 1.434 1.00 0.00 C ATOM 0 H ALA A 128 -10.751 1.447 2.294 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.584 2.719 -0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -10.197 4.784 1.117 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.588 3.682 0.989 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.690 3.808 2.520 1.00 0.00 H new ATOM 17 N CYS A 129 -7.226 2.679 0.671 1.00 0.00 N ATOM 18 CA CYS A 129 -5.789 2.753 1.039 1.00 0.00 C ATOM 19 C CYS A 129 -5.120 4.039 0.480 1.00 0.00 C ATOM 20 O CYS A 129 -5.395 4.477 -0.643 1.00 0.00 O ATOM 21 CB CYS A 129 -5.092 1.500 0.473 1.00 0.00 C ATOM 22 SG CYS A 129 -3.347 1.496 0.927 1.00 0.00 S ATOM 0 H CYS A 129 -7.383 2.469 -0.315 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.695 2.792 2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.576 0.602 0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -5.193 1.478 -0.612 1.00 0.00 H new ATOM 27 N LYS A 130 -4.187 4.600 1.273 1.00 0.00 N ATOM 28 CA LYS A 130 -3.345 5.752 0.854 1.00 0.00 C ATOM 29 C LYS A 130 -2.175 5.254 -0.049 1.00 0.00 C ATOM 30 O LYS A 130 -1.497 4.269 0.270 1.00 0.00 O ATOM 31 CB LYS A 130 -2.833 6.472 2.136 1.00 0.00 C ATOM 32 CG LYS A 130 -1.954 7.732 1.940 1.00 0.00 C ATOM 33 CD LYS A 130 -2.652 8.918 1.245 1.00 0.00 C ATOM 34 CE LYS A 130 -1.720 10.131 1.078 1.00 0.00 C ATOM 35 NZ LYS A 130 -2.405 11.249 0.404 1.00 0.00 N ATOM 0 H LYS A 130 -3.991 4.274 2.219 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.922 6.462 0.262 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.700 6.755 2.733 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -2.263 5.751 2.723 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -1.598 8.062 2.916 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -1.076 7.456 1.357 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -3.011 8.602 0.266 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -3.526 9.212 1.825 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -1.366 10.456 2.056 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -0.842 9.840 0.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -1.749 12.050 0.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -2.721 10.945 -0.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -3.229 11.542 0.968 1.00 0.00 H new ATOM 49 N SER A 131 -1.937 5.975 -1.163 1.00 0.00 N ATOM 50 CA SER A 131 -0.842 5.661 -2.118 1.00 0.00 C ATOM 51 C SER A 131 0.529 6.103 -1.529 1.00 0.00 C ATOM 52 O SER A 131 0.838 7.296 -1.436 1.00 0.00 O ATOM 53 CB SER A 131 -1.134 6.320 -3.489 1.00 0.00 C ATOM 54 OG SER A 131 -1.236 7.740 -3.406 1.00 0.00 O ATOM 0 H SER A 131 -2.492 6.788 -1.430 1.00 0.00 H new ATOM 0 HA SER A 131 -0.790 4.584 -2.277 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.342 6.057 -4.190 1.00 0.00 H new ATOM 0 HB3 SER A 131 -2.063 5.916 -3.891 1.00 0.00 H new ATOM 0 HG SER A 131 -0.612 8.074 -2.728 1.00 0.00 H new ATOM 60 N THR A 132 1.311 5.102 -1.096 1.00 0.00 N ATOM 61 CA THR A 132 2.619 5.311 -0.426 1.00 0.00 C ATOM 62 C THR A 132 3.578 4.266 -1.059 1.00 0.00 C ATOM 63 O THR A 132 3.573 3.094 -0.670 1.00 0.00 O ATOM 64 CB THR A 132 2.437 5.173 1.120 1.00 0.00 C ATOM 65 OG1 THR A 132 1.546 6.180 1.592 1.00 0.00 O ATOM 66 CG2 THR A 132 3.737 5.318 1.928 1.00 0.00 C ATOM 0 H THR A 132 1.060 4.119 -1.198 1.00 0.00 H new ATOM 0 HA THR A 132 3.039 6.307 -0.570 1.00 0.00 H new ATOM 0 HB THR A 132 2.055 4.163 1.270 1.00 0.00 H new ATOM 0 HG1 THR A 132 1.433 6.089 2.561 1.00 0.00 H new ATOM 0 HG21 THR A 132 3.519 5.209 2.990 1.00 0.00 H new ATOM 0 HG22 THR A 132 4.444 4.547 1.621 1.00 0.00 H new ATOM 0 HG23 THR A 132 4.171 6.301 1.746 1.00 0.00 H new ATOM 74 N GLN A 133 4.389 4.701 -2.041 1.00 0.00 N ATOM 75 CA GLN A 133 5.327 3.802 -2.773 1.00 0.00 C ATOM 76 C GLN A 133 6.742 3.956 -2.148 1.00 0.00 C ATOM 77 O GLN A 133 7.526 4.826 -2.543 1.00 0.00 O ATOM 78 CB GLN A 133 5.312 4.128 -4.293 1.00 0.00 C ATOM 79 CG GLN A 133 3.978 3.795 -5.006 1.00 0.00 C ATOM 80 CD GLN A 133 3.999 4.125 -6.507 1.00 0.00 C ATOM 81 OE1 GLN A 133 3.767 5.264 -6.914 1.00 0.00 O ATOM 82 NE2 GLN A 133 4.272 3.148 -7.359 1.00 0.00 N ATOM 0 H GLN A 133 4.420 5.671 -2.353 1.00 0.00 H new ATOM 0 HA GLN A 133 5.017 2.762 -2.676 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.527 5.188 -4.427 1.00 0.00 H new ATOM 0 HB3 GLN A 133 6.117 3.576 -4.778 1.00 0.00 H new ATOM 0 HG2 GLN A 133 3.758 2.735 -4.876 1.00 0.00 H new ATOM 0 HG3 GLN A 133 3.170 4.349 -4.529 1.00 0.00 H new ATOM 0 HE21 GLN A 133 4.463 2.208 -7.013 1.00 0.00 H new ATOM 0 HE22 GLN A 133 4.291 3.336 -8.361 1.00 0.00 H new ATOM 91 N ASP A 134 7.029 3.118 -1.132 1.00 0.00 N ATOM 92 CA ASP A 134 8.311 3.153 -0.371 1.00 0.00 C ATOM 93 C ASP A 134 8.889 1.708 -0.174 1.00 0.00 C ATOM 94 O ASP A 134 8.099 0.759 -0.088 1.00 0.00 O ATOM 95 CB ASP A 134 8.090 3.820 1.019 1.00 0.00 C ATOM 96 CG ASP A 134 7.911 5.345 0.963 1.00 0.00 C ATOM 97 OD1 ASP A 134 6.768 5.815 0.771 1.00 0.00 O ATOM 98 OD2 ASP A 134 8.916 6.077 1.101 1.00 0.00 O ATOM 0 H ASP A 134 6.385 2.396 -0.810 1.00 0.00 H new ATOM 0 HA ASP A 134 9.028 3.738 -0.946 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.209 3.379 1.486 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.940 3.588 1.660 1.00 0.00 H new ATOM 103 N PRO A 135 10.234 1.479 -0.027 1.00 0.00 N ATOM 104 CA PRO A 135 10.812 0.138 0.296 1.00 0.00 C ATOM 105 C PRO A 135 10.285 -0.601 1.567 1.00 0.00 C ATOM 106 O PRO A 135 10.103 -1.821 1.518 1.00 0.00 O ATOM 107 CB PRO A 135 12.326 0.423 0.390 1.00 0.00 C ATOM 108 CG PRO A 135 12.556 1.668 -0.463 1.00 0.00 C ATOM 109 CD PRO A 135 11.282 2.490 -0.277 1.00 0.00 C ATOM 0 HA PRO A 135 10.512 -0.573 -0.474 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.631 0.592 1.423 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.909 -0.421 0.020 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.437 2.219 -0.134 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.714 1.410 -1.510 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.374 3.184 0.559 1.00 0.00 H new ATOM 0 HD3 PRO A 135 11.059 3.085 -1.163 1.00 0.00 H new ATOM 117 N MET A 136 10.014 0.128 2.671 1.00 0.00 N ATOM 118 CA MET A 136 9.389 -0.447 3.898 1.00 0.00 C ATOM 119 C MET A 136 7.842 -0.710 3.797 1.00 0.00 C ATOM 120 O MET A 136 7.325 -1.502 4.591 1.00 0.00 O ATOM 121 CB MET A 136 9.741 0.518 5.068 1.00 0.00 C ATOM 122 CG MET A 136 9.458 -0.004 6.488 1.00 0.00 C ATOM 123 SD MET A 136 10.392 -1.520 6.796 1.00 0.00 S ATOM 124 CE MET A 136 9.828 -1.927 8.460 1.00 0.00 C ATOM 0 H MET A 136 10.218 1.125 2.744 1.00 0.00 H new ATOM 0 HA MET A 136 9.793 -1.446 4.059 1.00 0.00 H new ATOM 0 HB2 MET A 136 10.800 0.768 4.999 1.00 0.00 H new ATOM 0 HB3 MET A 136 9.185 1.445 4.927 1.00 0.00 H new ATOM 0 HG2 MET A 136 9.730 0.754 7.222 1.00 0.00 H new ATOM 0 HG3 MET A 136 8.392 -0.195 6.607 1.00 0.00 H new ATOM 0 HE1 MET A 136 10.315 -2.843 8.795 1.00 0.00 H new ATOM 0 HE2 MET A 136 10.080 -1.112 9.139 1.00 0.00 H new ATOM 0 HE3 MET A 136 8.748 -2.072 8.453 1.00 0.00 H new ATOM 134 N PHE A 137 7.117 -0.094 2.837 1.00 0.00 N ATOM 135 CA PHE A 137 5.665 -0.330 2.620 1.00 0.00 C ATOM 136 C PHE A 137 5.435 -1.703 1.916 1.00 0.00 C ATOM 137 O PHE A 137 6.118 -2.041 0.942 1.00 0.00 O ATOM 138 CB PHE A 137 5.097 0.849 1.776 1.00 0.00 C ATOM 139 CG PHE A 137 3.562 0.876 1.638 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.781 1.522 2.602 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.935 0.262 0.546 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.395 1.558 2.474 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.549 0.301 0.420 1.00 0.00 C ATOM 144 CZ PHE A 137 0.781 0.951 1.382 1.00 0.00 C ATOM 0 H PHE A 137 7.519 0.582 2.188 1.00 0.00 H new ATOM 0 HA PHE A 137 5.142 -0.370 3.575 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.422 1.787 2.226 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.535 0.805 0.779 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.255 1.995 3.449 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.529 -0.244 -0.201 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.796 2.057 3.222 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.070 -0.173 -0.424 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.294 0.984 1.281 1.00 0.00 H new ATOM 154 N THR A 138 4.443 -2.457 2.421 1.00 0.00 N ATOM 155 CA THR A 138 4.054 -3.781 1.866 1.00 0.00 C ATOM 156 C THR A 138 2.691 -3.597 1.108 1.00 0.00 C ATOM 157 O THR A 138 1.680 -3.378 1.786 1.00 0.00 O ATOM 158 CB THR A 138 3.979 -4.829 3.019 1.00 0.00 C ATOM 159 OG1 THR A 138 5.242 -4.920 3.674 1.00 0.00 O ATOM 160 CG2 THR A 138 3.625 -6.251 2.545 1.00 0.00 C ATOM 0 H THR A 138 3.884 -2.173 3.225 1.00 0.00 H new ATOM 0 HA THR A 138 4.791 -4.159 1.157 1.00 0.00 H new ATOM 0 HB THR A 138 3.188 -4.475 3.679 1.00 0.00 H new ATOM 0 HG1 THR A 138 5.188 -5.578 4.398 1.00 0.00 H new ATOM 0 HG21 THR A 138 3.592 -6.923 3.403 1.00 0.00 H new ATOM 0 HG22 THR A 138 2.651 -6.239 2.055 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.381 -6.599 1.841 1.00 0.00 H new ATOM 168 N PRO A 139 2.590 -3.711 -0.253 1.00 0.00 N ATOM 169 CA PRO A 139 1.292 -3.608 -0.991 1.00 0.00 C ATOM 170 C PRO A 139 0.151 -4.645 -0.724 1.00 0.00 C ATOM 171 O PRO A 139 -0.978 -4.411 -1.165 1.00 0.00 O ATOM 172 CB PRO A 139 1.738 -3.682 -2.466 1.00 0.00 C ATOM 173 CG PRO A 139 3.186 -3.201 -2.480 1.00 0.00 C ATOM 174 CD PRO A 139 3.752 -3.726 -1.164 1.00 0.00 C ATOM 0 HA PRO A 139 0.794 -2.700 -0.650 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.659 -4.699 -2.849 1.00 0.00 H new ATOM 0 HB3 PRO A 139 1.110 -3.054 -3.098 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.731 -3.596 -3.337 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.247 -2.114 -2.537 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.160 -4.730 -1.276 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.559 -3.093 -0.794 1.00 0.00 H new ATOM 182 N LYS A 140 0.432 -5.765 -0.026 1.00 0.00 N ATOM 183 CA LYS A 140 -0.571 -6.809 0.318 1.00 0.00 C ATOM 184 C LYS A 140 -1.530 -6.264 1.418 1.00 0.00 C ATOM 185 O LYS A 140 -1.094 -5.892 2.514 1.00 0.00 O ATOM 186 CB LYS A 140 0.124 -8.112 0.807 1.00 0.00 C ATOM 187 CG LYS A 140 0.891 -8.951 -0.246 1.00 0.00 C ATOM 188 CD LYS A 140 2.305 -8.443 -0.605 1.00 0.00 C ATOM 189 CE LYS A 140 3.051 -9.386 -1.565 1.00 0.00 C ATOM 190 NZ LYS A 140 4.393 -8.870 -1.890 1.00 0.00 N ATOM 0 H LYS A 140 1.368 -5.977 0.320 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.144 -7.051 -0.577 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.824 -7.843 1.598 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -0.636 -8.750 1.257 1.00 0.00 H new ATOM 0 HG2 LYS A 140 0.975 -9.974 0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 140 0.296 -8.988 -1.158 1.00 0.00 H new ATOM 0 HD2 LYS A 140 2.227 -7.456 -1.060 1.00 0.00 H new ATOM 0 HD3 LYS A 140 2.887 -8.327 0.309 1.00 0.00 H new ATOM 0 HE2 LYS A 140 3.139 -10.374 -1.112 1.00 0.00 H new ATOM 0 HE3 LYS A 140 2.474 -9.506 -2.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 4.870 -9.528 -2.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 4.306 -7.938 -2.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 4.951 -8.779 -1.017 1.00 0.00 H new ATOM 204 N GLY A 141 -2.830 -6.199 1.083 1.00 0.00 N ATOM 205 CA GLY A 141 -3.849 -5.516 1.926 1.00 0.00 C ATOM 206 C GLY A 141 -4.179 -4.047 1.523 1.00 0.00 C ATOM 207 O GLY A 141 -5.285 -3.587 1.819 1.00 0.00 O ATOM 0 H GLY A 141 -3.210 -6.611 0.231 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.770 -6.098 1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.503 -5.522 2.960 1.00 0.00 H new ATOM 211 N CYS A 142 -3.254 -3.328 0.853 1.00 0.00 N ATOM 212 CA CYS A 142 -3.489 -1.962 0.316 1.00 0.00 C ATOM 213 C CYS A 142 -4.269 -1.974 -1.034 1.00 0.00 C ATOM 214 O CYS A 142 -5.259 -1.248 -1.155 1.00 0.00 O ATOM 215 CB CYS A 142 -2.119 -1.263 0.176 1.00 0.00 C ATOM 216 SG CYS A 142 -2.318 0.430 -0.411 1.00 0.00 S ATOM 0 H CYS A 142 -2.314 -3.678 0.666 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.124 -1.410 1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.607 -1.261 1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.491 -1.821 -0.518 1.00 0.00 H new ATOM 221 N ASP A 143 -3.848 -2.785 -2.032 1.00 0.00 N ATOM 222 CA ASP A 143 -4.543 -2.900 -3.343 1.00 0.00 C ATOM 223 C ASP A 143 -5.784 -3.823 -3.169 1.00 0.00 C ATOM 224 O ASP A 143 -5.655 -5.044 -3.024 1.00 0.00 O ATOM 225 CB ASP A 143 -3.575 -3.459 -4.423 1.00 0.00 C ATOM 226 CG ASP A 143 -2.425 -2.512 -4.805 1.00 0.00 C ATOM 227 OD1 ASP A 143 -2.624 -1.638 -5.677 1.00 0.00 O ATOM 228 OD2 ASP A 143 -1.323 -2.640 -4.228 1.00 0.00 O ATOM 0 H ASP A 143 -3.021 -3.377 -1.956 1.00 0.00 H new ATOM 0 HA ASP A 143 -4.872 -1.916 -3.678 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -3.151 -4.396 -4.062 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -4.149 -3.693 -5.320 1.00 0.00 H new ATOM 233 N ASN A 144 -6.976 -3.200 -3.154 1.00 0.00 N ATOM 234 CA ASN A 144 -8.261 -3.901 -2.890 1.00 0.00 C ATOM 235 C ASN A 144 -9.127 -3.822 -4.164 1.00 0.00 C ATOM 236 O ASN A 144 -9.608 -2.723 -4.528 1.00 0.00 O ATOM 237 CB ASN A 144 -8.989 -3.284 -1.660 1.00 0.00 C ATOM 238 CG ASN A 144 -8.267 -3.424 -0.301 1.00 0.00 C ATOM 239 OD1 ASN A 144 -7.636 -2.485 0.185 1.00 0.00 O ATOM 240 ND2 ASN A 144 -8.348 -4.582 0.336 1.00 0.00 N ATOM 241 OXT ASN A 144 -9.328 -4.874 -4.811 1.00 0.00 O ATOM 0 H ASN A 144 -7.084 -2.200 -3.323 1.00 0.00 H new ATOM 0 HA ASN A 144 -8.073 -4.947 -2.647 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -9.152 -2.224 -1.854 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -9.972 -3.747 -1.575 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -7.885 -4.702 1.237 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -8.873 -5.354 -0.074 1.00 0.00 H new TER 248 ASN A 144