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 Single : A 130 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.162) USER MOD Single : A 131 SER OG : rot 41:sc= 0.35 USER MOD Single : A 132 THR OG1 : rot -80:sc= 0.338 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+ 151:sc= 0 (180deg=-0.629) USER MOD Single : A 144 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -9.985 0.307 2.613 1.00 0.00 C HETATM 2 O ACE A 127 -9.494 -0.010 1.526 1.00 0.00 O HETATM 3 CH3 ACE A 127 -10.664 -0.746 3.489 1.00 0.00 C HETATM 0 H1 ACE A 127 -10.152 -0.805 4.450 1.00 0.00 H new HETATM 0 H2 ACE A 127 -11.706 -0.469 3.650 1.00 0.00 H new HETATM 0 H3 ACE A 127 -10.619 -1.716 2.993 1.00 0.00 H new ATOM 7 N ALA A 128 -9.966 1.552 3.115 1.00 0.00 N ATOM 8 CA ALA A 128 -9.351 2.701 2.401 1.00 0.00 C ATOM 9 C ALA A 128 -7.893 2.918 2.896 1.00 0.00 C ATOM 10 O ALA A 128 -7.644 3.626 3.878 1.00 0.00 O ATOM 11 CB ALA A 128 -10.238 3.943 2.617 1.00 0.00 C ATOM 0 H ALA A 128 -10.371 1.798 4.019 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.292 2.505 1.330 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.801 4.797 2.099 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.236 3.751 2.222 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.306 4.161 3.683 1.00 0.00 H new ATOM 17 N CYS A 129 -6.944 2.268 2.199 1.00 0.00 N ATOM 18 CA CYS A 129 -5.492 2.338 2.509 1.00 0.00 C ATOM 19 C CYS A 129 -4.777 3.028 1.314 1.00 0.00 C ATOM 20 O CYS A 129 -5.024 2.702 0.146 1.00 0.00 O ATOM 21 CB CYS A 129 -4.992 0.902 2.781 1.00 0.00 C ATOM 22 SG CYS A 129 -3.395 0.877 3.635 1.00 0.00 S ATOM 0 H CYS A 129 -7.157 1.674 1.398 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.278 2.930 3.399 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.730 0.371 3.382 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.904 0.366 1.836 1.00 0.00 H new ATOM 27 N LYS A 130 -3.883 3.989 1.610 1.00 0.00 N ATOM 28 CA LYS A 130 -3.214 4.821 0.568 1.00 0.00 C ATOM 29 C LYS A 130 -2.170 4.015 -0.258 1.00 0.00 C ATOM 30 O LYS A 130 -1.351 3.282 0.301 1.00 0.00 O ATOM 31 CB LYS A 130 -2.519 6.046 1.232 1.00 0.00 C ATOM 32 CG LYS A 130 -3.457 7.147 1.788 1.00 0.00 C ATOM 33 CD LYS A 130 -3.828 8.310 0.837 1.00 0.00 C ATOM 34 CE LYS A 130 -4.718 7.985 -0.382 1.00 0.00 C ATOM 35 NZ LYS A 130 -3.952 7.538 -1.562 1.00 0.00 N ATOM 0 H LYS A 130 -3.600 4.216 2.563 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.989 5.156 -0.121 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -1.894 5.684 2.048 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.853 6.501 0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -4.381 6.670 2.114 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -2.988 7.573 2.675 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -4.332 9.076 1.426 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -2.901 8.750 0.468 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -5.432 7.209 -0.105 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -5.296 8.870 -0.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -4.600 7.114 -2.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -3.469 8.353 -1.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -3.246 6.832 -1.271 1.00 0.00 H new ATOM 49 N SER A 131 -2.212 4.187 -1.594 1.00 0.00 N ATOM 50 CA SER A 131 -1.281 3.510 -2.532 1.00 0.00 C ATOM 51 C SER A 131 0.011 4.355 -2.720 1.00 0.00 C ATOM 52 O SER A 131 0.041 5.325 -3.486 1.00 0.00 O ATOM 53 CB SER A 131 -2.009 3.229 -3.871 1.00 0.00 C ATOM 54 OG SER A 131 -2.477 4.418 -4.504 1.00 0.00 O ATOM 0 H SER A 131 -2.888 4.796 -2.056 1.00 0.00 H new ATOM 0 HA SER A 131 -0.969 2.551 -2.118 1.00 0.00 H new ATOM 0 HB2 SER A 131 -1.331 2.706 -4.546 1.00 0.00 H new ATOM 0 HB3 SER A 131 -2.853 2.564 -3.688 1.00 0.00 H new ATOM 0 HG SER A 131 -1.801 5.122 -4.417 1.00 0.00 H new ATOM 60 N THR A 132 1.071 3.972 -1.989 1.00 0.00 N ATOM 61 CA THR A 132 2.400 4.637 -2.062 1.00 0.00 C ATOM 62 C THR A 132 3.451 3.528 -1.775 1.00 0.00 C ATOM 63 O THR A 132 3.745 3.219 -0.618 1.00 0.00 O ATOM 64 CB THR A 132 2.473 5.899 -1.139 1.00 0.00 C ATOM 65 OG1 THR A 132 3.763 6.486 -1.267 1.00 0.00 O ATOM 66 CG2 THR A 132 2.194 5.702 0.367 1.00 0.00 C ATOM 0 H THR A 132 1.040 3.195 -1.329 1.00 0.00 H new ATOM 0 HA THR A 132 2.604 5.060 -3.046 1.00 0.00 H new ATOM 0 HB THR A 132 1.656 6.526 -1.495 1.00 0.00 H new ATOM 0 HG1 THR A 132 4.404 5.989 -0.717 1.00 0.00 H new ATOM 0 HG21 THR A 132 2.280 6.659 0.881 1.00 0.00 H new ATOM 0 HG22 THR A 132 1.187 5.306 0.502 1.00 0.00 H new ATOM 0 HG23 THR A 132 2.918 5.001 0.783 1.00 0.00 H new ATOM 74 N GLN A 133 4.012 2.927 -2.845 1.00 0.00 N ATOM 75 CA GLN A 133 4.926 1.755 -2.728 1.00 0.00 C ATOM 76 C GLN A 133 6.364 2.209 -2.344 1.00 0.00 C ATOM 77 O GLN A 133 7.110 2.763 -3.158 1.00 0.00 O ATOM 78 CB GLN A 133 4.910 0.919 -4.037 1.00 0.00 C ATOM 79 CG GLN A 133 3.567 0.188 -4.286 1.00 0.00 C ATOM 80 CD GLN A 133 3.587 -0.723 -5.522 1.00 0.00 C ATOM 81 OE1 GLN A 133 4.154 -1.815 -5.501 1.00 0.00 O ATOM 82 NE2 GLN A 133 2.965 -0.307 -6.615 1.00 0.00 N ATOM 0 H GLN A 133 3.852 3.230 -3.806 1.00 0.00 H new ATOM 0 HA GLN A 133 4.568 1.112 -1.924 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.119 1.576 -4.881 1.00 0.00 H new ATOM 0 HB3 GLN A 133 5.714 0.183 -3.999 1.00 0.00 H new ATOM 0 HG2 GLN A 133 3.319 -0.409 -3.408 1.00 0.00 H new ATOM 0 HG3 GLN A 133 2.775 0.928 -4.402 1.00 0.00 H new ATOM 0 HE21 GLN A 133 2.498 0.600 -6.622 1.00 0.00 H new ATOM 0 HE22 GLN A 133 2.953 -0.893 -7.449 1.00 0.00 H new ATOM 91 N ASP A 134 6.698 1.979 -1.063 1.00 0.00 N ATOM 92 CA ASP A 134 7.995 2.371 -0.440 1.00 0.00 C ATOM 93 C ASP A 134 8.706 1.124 0.209 1.00 0.00 C ATOM 94 O ASP A 134 8.037 0.110 0.451 1.00 0.00 O ATOM 95 CB ASP A 134 7.723 3.456 0.646 1.00 0.00 C ATOM 96 CG ASP A 134 7.230 4.809 0.107 1.00 0.00 C ATOM 97 OD1 ASP A 134 8.044 5.568 -0.463 1.00 0.00 O ATOM 98 OD2 ASP A 134 6.025 5.111 0.250 1.00 0.00 O ATOM 0 H ASP A 134 6.070 1.508 -0.411 1.00 0.00 H new ATOM 0 HA ASP A 134 8.655 2.770 -1.210 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.982 3.070 1.346 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.640 3.620 1.211 1.00 0.00 H new ATOM 103 N PRO A 135 10.032 1.140 0.561 1.00 0.00 N ATOM 104 CA PRO A 135 10.713 0.003 1.254 1.00 0.00 C ATOM 105 C PRO A 135 10.112 -0.500 2.605 1.00 0.00 C ATOM 106 O PRO A 135 10.021 -1.716 2.801 1.00 0.00 O ATOM 107 CB PRO A 135 12.161 0.509 1.411 1.00 0.00 C ATOM 108 CG PRO A 135 12.353 1.529 0.290 1.00 0.00 C ATOM 109 CD PRO A 135 10.983 2.195 0.157 1.00 0.00 C ATOM 0 HA PRO A 135 10.596 -0.903 0.659 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.315 0.965 2.389 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.876 -0.310 1.325 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.127 2.255 0.539 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.655 1.048 -0.640 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.902 3.072 0.799 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.799 2.529 -0.864 1.00 0.00 H new ATOM 117 N MET A 136 9.676 0.410 3.500 1.00 0.00 N ATOM 118 CA MET A 136 8.934 0.037 4.747 1.00 0.00 C ATOM 119 C MET A 136 7.418 -0.315 4.536 1.00 0.00 C ATOM 120 O MET A 136 6.832 -0.984 5.392 1.00 0.00 O ATOM 121 CB MET A 136 9.056 1.193 5.780 1.00 0.00 C ATOM 122 CG MET A 136 10.469 1.432 6.341 1.00 0.00 C ATOM 123 SD MET A 136 10.411 2.779 7.540 1.00 0.00 S ATOM 124 CE MET A 136 12.152 2.887 7.998 1.00 0.00 C ATOM 0 H MET A 136 9.820 1.414 3.392 1.00 0.00 H new ATOM 0 HA MET A 136 9.401 -0.879 5.108 1.00 0.00 H new ATOM 0 HB2 MET A 136 8.709 2.114 5.311 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.383 0.986 6.612 1.00 0.00 H new ATOM 0 HG2 MET A 136 10.844 0.524 6.814 1.00 0.00 H new ATOM 0 HG3 MET A 136 11.157 1.678 5.533 1.00 0.00 H new ATOM 0 HE1 MET A 136 12.286 3.678 8.736 1.00 0.00 H new ATOM 0 HE2 MET A 136 12.477 1.936 8.421 1.00 0.00 H new ATOM 0 HE3 MET A 136 12.748 3.112 7.113 1.00 0.00 H new ATOM 134 N PHE A 137 6.798 0.116 3.420 1.00 0.00 N ATOM 135 CA PHE A 137 5.390 -0.198 3.059 1.00 0.00 C ATOM 136 C PHE A 137 5.279 -1.632 2.455 1.00 0.00 C ATOM 137 O PHE A 137 6.176 -2.096 1.741 1.00 0.00 O ATOM 138 CB PHE A 137 4.954 0.905 2.052 1.00 0.00 C ATOM 139 CG PHE A 137 3.521 0.866 1.491 1.00 0.00 C ATOM 140 CD1 PHE A 137 3.252 0.165 0.308 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.508 1.631 2.077 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.999 0.251 -0.291 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.253 1.708 1.479 1.00 0.00 C ATOM 144 CZ PHE A 137 1.001 1.022 0.293 1.00 0.00 C ATOM 0 H PHE A 137 7.265 0.703 2.728 1.00 0.00 H new ATOM 0 HA PHE A 137 4.735 -0.199 3.930 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.093 1.871 2.538 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.641 0.872 1.207 1.00 0.00 H new ATOM 0 HD1 PHE A 137 4.021 -0.445 -0.141 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.700 2.164 2.997 1.00 0.00 H new ATOM 0 HE1 PHE A 137 1.802 -0.281 -1.210 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.474 2.300 1.935 1.00 0.00 H new ATOM 0 HZ PHE A 137 0.029 1.089 -0.173 1.00 0.00 H new ATOM 154 N THR A 138 4.143 -2.299 2.734 1.00 0.00 N ATOM 155 CA THR A 138 3.823 -3.642 2.178 1.00 0.00 C ATOM 156 C THR A 138 2.810 -3.431 0.997 1.00 0.00 C ATOM 157 O THR A 138 1.661 -3.069 1.284 1.00 0.00 O ATOM 158 CB THR A 138 3.260 -4.562 3.306 1.00 0.00 C ATOM 159 OG1 THR A 138 4.218 -4.682 4.355 1.00 0.00 O ATOM 160 CG2 THR A 138 2.934 -5.993 2.837 1.00 0.00 C ATOM 0 H THR A 138 3.418 -1.929 3.349 1.00 0.00 H new ATOM 0 HA THR A 138 4.710 -4.144 1.792 1.00 0.00 H new ATOM 0 HB THR A 138 2.336 -4.086 3.634 1.00 0.00 H new ATOM 0 HG1 THR A 138 3.859 -5.259 5.061 1.00 0.00 H new ATOM 0 HG21 THR A 138 2.548 -6.572 3.676 1.00 0.00 H new ATOM 0 HG22 THR A 138 2.184 -5.955 2.047 1.00 0.00 H new ATOM 0 HG23 THR A 138 3.839 -6.466 2.456 1.00 0.00 H new ATOM 168 N PRO A 139 3.148 -3.658 -0.311 1.00 0.00 N ATOM 169 CA PRO A 139 2.194 -3.500 -1.447 1.00 0.00 C ATOM 170 C PRO A 139 0.876 -4.329 -1.418 1.00 0.00 C ATOM 171 O PRO A 139 -0.202 -3.767 -1.635 1.00 0.00 O ATOM 172 CB PRO A 139 3.065 -3.808 -2.683 1.00 0.00 C ATOM 173 CG PRO A 139 4.490 -3.473 -2.253 1.00 0.00 C ATOM 174 CD PRO A 139 4.530 -3.884 -0.782 1.00 0.00 C ATOM 0 HA PRO A 139 1.766 -2.498 -1.422 1.00 0.00 H new ATOM 0 HB2 PRO A 139 2.977 -4.854 -2.978 1.00 0.00 H new ATOM 0 HB3 PRO A 139 2.760 -3.208 -3.541 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.225 -4.021 -2.842 1.00 0.00 H new ATOM 0 HG3 PRO A 139 4.707 -2.412 -2.379 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.826 -4.927 -0.667 1.00 0.00 H new ATOM 0 HD3 PRO A 139 5.247 -3.285 -0.219 1.00 0.00 H new ATOM 182 N LYS A 140 0.974 -5.642 -1.138 1.00 0.00 N ATOM 183 CA LYS A 140 -0.189 -6.566 -1.090 1.00 0.00 C ATOM 184 C LYS A 140 -1.054 -6.288 0.178 1.00 0.00 C ATOM 185 O LYS A 140 -0.601 -6.485 1.311 1.00 0.00 O ATOM 186 CB LYS A 140 0.344 -8.024 -1.142 1.00 0.00 C ATOM 187 CG LYS A 140 -0.744 -9.104 -1.349 1.00 0.00 C ATOM 188 CD LYS A 140 -0.245 -10.568 -1.336 1.00 0.00 C ATOM 189 CE LYS A 140 0.526 -11.053 -2.582 1.00 0.00 C ATOM 190 NZ LYS A 140 1.943 -10.645 -2.601 1.00 0.00 N ATOM 0 H LYS A 140 1.863 -6.100 -0.937 1.00 0.00 H new ATOM 0 HA LYS A 140 -0.844 -6.407 -1.947 1.00 0.00 H new ATOM 0 HB2 LYS A 140 1.072 -8.102 -1.950 1.00 0.00 H new ATOM 0 HB3 LYS A 140 0.875 -8.236 -0.214 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.497 -8.989 -0.570 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -1.240 -8.917 -2.302 1.00 0.00 H new ATOM 0 HD2 LYS A 140 0.399 -10.700 -0.466 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -1.108 -11.219 -1.196 1.00 0.00 H new ATOM 0 HE2 LYS A 140 0.470 -12.140 -2.632 1.00 0.00 H new ATOM 0 HE3 LYS A 140 0.034 -10.667 -3.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 2.500 -11.348 -3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 2.031 -9.717 -3.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 2.299 -10.582 -1.626 1.00 0.00 H new ATOM 204 N GLY A 141 -2.291 -5.821 -0.056 1.00 0.00 N ATOM 205 CA GLY A 141 -3.242 -5.454 1.023 1.00 0.00 C ATOM 206 C GLY A 141 -3.465 -3.939 1.269 1.00 0.00 C ATOM 207 O GLY A 141 -4.535 -3.601 1.782 1.00 0.00 O ATOM 0 H GLY A 141 -2.666 -5.685 -0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.207 -5.907 0.795 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -2.891 -5.902 1.953 1.00 0.00 H new ATOM 211 N CYS A 142 -2.511 -3.043 0.929 1.00 0.00 N ATOM 212 CA CYS A 142 -2.675 -1.572 1.117 1.00 0.00 C ATOM 213 C CYS A 142 -2.808 -0.728 -0.188 1.00 0.00 C ATOM 214 O CYS A 142 -3.283 0.406 -0.083 1.00 0.00 O ATOM 215 CB CYS A 142 -1.513 -1.026 1.966 1.00 0.00 C ATOM 216 SG CYS A 142 -1.843 0.711 2.374 1.00 0.00 S ATOM 0 H CYS A 142 -1.614 -3.308 0.521 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.634 -1.461 1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.405 -1.613 2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -0.574 -1.112 1.419 1.00 0.00 H new ATOM 221 N ASP A 143 -2.421 -1.207 -1.392 1.00 0.00 N ATOM 222 CA ASP A 143 -2.580 -0.425 -2.653 1.00 0.00 C ATOM 223 C ASP A 143 -4.075 -0.431 -3.099 1.00 0.00 C ATOM 224 O ASP A 143 -4.563 -1.389 -3.708 1.00 0.00 O ATOM 225 CB ASP A 143 -1.652 -0.968 -3.776 1.00 0.00 C ATOM 226 CG ASP A 143 -0.152 -0.690 -3.587 1.00 0.00 C ATOM 227 OD1 ASP A 143 0.234 0.473 -3.333 1.00 0.00 O ATOM 228 OD2 ASP A 143 0.651 -1.638 -3.719 1.00 0.00 O ATOM 0 H ASP A 143 -1.998 -2.126 -1.523 1.00 0.00 H new ATOM 0 HA ASP A 143 -2.281 0.605 -2.461 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -1.797 -2.046 -3.854 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -1.967 -0.535 -4.725 1.00 0.00 H new ATOM 233 N ASN A 144 -4.785 0.654 -2.737 1.00 0.00 N ATOM 234 CA ASN A 144 -6.229 0.833 -3.021 1.00 0.00 C ATOM 235 C ASN A 144 -6.408 2.291 -3.500 1.00 0.00 C ATOM 236 O ASN A 144 -6.671 2.493 -4.706 1.00 0.00 O ATOM 237 CB ASN A 144 -7.058 0.473 -1.754 1.00 0.00 C ATOM 238 CG ASN A 144 -8.585 0.446 -1.960 1.00 0.00 C ATOM 239 OD1 ASN A 144 -9.138 -0.506 -2.510 1.00 0.00 O ATOM 240 ND2 ASN A 144 -9.294 1.477 -1.525 1.00 0.00 N ATOM 241 OXT ASN A 144 -6.288 3.236 -2.685 1.00 0.00 O ATOM 0 H ASN A 144 -4.373 1.440 -2.235 1.00 0.00 H new ATOM 0 HA ASN A 144 -6.595 0.168 -3.803 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -6.738 -0.505 -1.395 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -6.825 1.193 -0.969 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -10.307 1.486 -1.645 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -8.827 2.262 -1.070 1.00 0.00 H new TER 248 ASN A 144