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+ 176:sc= 0 (180deg=-0.00398) USER MOD Single : A 131 SER OG : rot 42:sc= 0.316 USER MOD Single : A 132 THR OG1 : rot -68:sc= 0.182 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=-0.11) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -9.388 0.539 3.794 1.00 0.00 C HETATM 2 O ACE A 127 -9.103 0.043 2.701 1.00 0.00 O HETATM 3 CH3 ACE A 127 -9.830 -0.352 4.955 1.00 0.00 C HETATM 0 H1 ACE A 127 -9.138 -0.233 5.789 1.00 0.00 H new HETATM 0 H2 ACE A 127 -10.833 -0.066 5.272 1.00 0.00 H new HETATM 0 H3 ACE A 127 -9.834 -1.393 4.633 1.00 0.00 H new ATOM 7 N ALA A 128 -9.334 1.853 4.062 1.00 0.00 N ATOM 8 CA ALA A 128 -8.919 2.867 3.057 1.00 0.00 C ATOM 9 C ALA A 128 -7.413 3.201 3.241 1.00 0.00 C ATOM 10 O ALA A 128 -7.039 4.041 4.068 1.00 0.00 O ATOM 11 CB ALA A 128 -9.819 4.110 3.210 1.00 0.00 C ATOM 0 H ALA A 128 -9.573 2.249 4.971 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.040 2.483 2.044 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.526 4.863 2.479 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -10.859 3.829 3.045 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -9.709 4.518 4.215 1.00 0.00 H new ATOM 17 N CYS A 129 -6.563 2.495 2.473 1.00 0.00 N ATOM 18 CA CYS A 129 -5.085 2.639 2.533 1.00 0.00 C ATOM 19 C CYS A 129 -4.586 2.997 1.107 1.00 0.00 C ATOM 20 O CYS A 129 -4.646 2.176 0.184 1.00 0.00 O ATOM 21 CB CYS A 129 -4.506 1.326 3.096 1.00 0.00 C ATOM 22 SG CYS A 129 -2.735 1.464 3.398 1.00 0.00 S ATOM 0 H CYS A 129 -6.876 1.805 1.790 1.00 0.00 H new ATOM 0 HA CYS A 129 -4.753 3.439 3.195 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.016 1.070 4.025 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.695 0.513 2.395 1.00 0.00 H new ATOM 27 N LYS A 130 -4.110 4.246 0.944 1.00 0.00 N ATOM 28 CA LYS A 130 -3.735 4.816 -0.382 1.00 0.00 C ATOM 29 C LYS A 130 -2.374 4.303 -0.954 1.00 0.00 C ATOM 30 O LYS A 130 -1.589 3.638 -0.270 1.00 0.00 O ATOM 31 CB LYS A 130 -3.795 6.371 -0.267 1.00 0.00 C ATOM 32 CG LYS A 130 -2.691 7.068 0.567 1.00 0.00 C ATOM 33 CD LYS A 130 -2.797 8.606 0.531 1.00 0.00 C ATOM 34 CE LYS A 130 -1.688 9.337 1.310 1.00 0.00 C ATOM 35 NZ LYS A 130 -0.369 9.274 0.652 1.00 0.00 N ATOM 0 H LYS A 130 -3.972 4.894 1.720 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.454 4.462 -1.121 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.767 6.784 -1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -4.761 6.640 0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -2.754 6.728 1.601 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -1.713 6.767 0.191 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -2.773 8.936 -0.508 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -3.765 8.901 0.937 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -1.972 10.382 1.438 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -1.609 8.904 2.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 0.316 9.841 1.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -0.047 8.286 0.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -0.445 9.651 -0.314 1.00 0.00 H new ATOM 49 N SER A 131 -2.117 4.647 -2.232 1.00 0.00 N ATOM 50 CA SER A 131 -0.868 4.279 -2.946 1.00 0.00 C ATOM 51 C SER A 131 0.261 5.296 -2.621 1.00 0.00 C ATOM 52 O SER A 131 0.207 6.467 -3.015 1.00 0.00 O ATOM 53 CB SER A 131 -1.130 4.193 -4.471 1.00 0.00 C ATOM 54 OG SER A 131 -1.591 5.424 -5.021 1.00 0.00 O ATOM 0 H SER A 131 -2.767 5.188 -2.802 1.00 0.00 H new ATOM 0 HA SER A 131 -0.539 3.297 -2.605 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.212 3.895 -4.977 1.00 0.00 H new ATOM 0 HB3 SER A 131 -1.868 3.414 -4.665 1.00 0.00 H new ATOM 0 HG SER A 131 -1.083 6.167 -4.632 1.00 0.00 H new ATOM 60 N THR A 132 1.274 4.821 -1.882 1.00 0.00 N ATOM 61 CA THR A 132 2.474 5.623 -1.524 1.00 0.00 C ATOM 62 C THR A 132 3.653 4.609 -1.478 1.00 0.00 C ATOM 63 O THR A 132 3.956 4.036 -0.430 1.00 0.00 O ATOM 64 CB THR A 132 2.235 6.478 -0.236 1.00 0.00 C ATOM 65 OG1 THR A 132 3.416 7.220 0.047 1.00 0.00 O ATOM 66 CG2 THR A 132 1.828 5.735 1.055 1.00 0.00 C ATOM 0 H THR A 132 1.293 3.871 -1.511 1.00 0.00 H new ATOM 0 HA THR A 132 2.715 6.394 -2.256 1.00 0.00 H new ATOM 0 HB THR A 132 1.369 7.088 -0.491 1.00 0.00 H new ATOM 0 HG1 THR A 132 4.131 6.606 0.316 1.00 0.00 H new ATOM 0 HG21 THR A 132 1.697 6.455 1.863 1.00 0.00 H new ATOM 0 HG22 THR A 132 0.892 5.202 0.888 1.00 0.00 H new ATOM 0 HG23 THR A 132 2.607 5.023 1.326 1.00 0.00 H new ATOM 74 N GLN A 133 4.310 4.389 -2.636 1.00 0.00 N ATOM 75 CA GLN A 133 5.327 3.313 -2.798 1.00 0.00 C ATOM 76 C GLN A 133 6.690 3.727 -2.170 1.00 0.00 C ATOM 77 O GLN A 133 7.443 4.540 -2.716 1.00 0.00 O ATOM 78 CB GLN A 133 5.481 2.940 -4.299 1.00 0.00 C ATOM 79 CG GLN A 133 4.243 2.228 -4.899 1.00 0.00 C ATOM 80 CD GLN A 133 4.435 1.815 -6.367 1.00 0.00 C ATOM 81 OE1 GLN A 133 4.990 0.758 -6.664 1.00 0.00 O ATOM 82 NE2 GLN A 133 3.980 2.627 -7.309 1.00 0.00 N ATOM 0 H GLN A 133 4.158 4.942 -3.480 1.00 0.00 H new ATOM 0 HA GLN A 133 4.982 2.429 -2.262 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.679 3.847 -4.870 1.00 0.00 H new ATOM 0 HB3 GLN A 133 6.351 2.294 -4.415 1.00 0.00 H new ATOM 0 HG2 GLN A 133 4.018 1.342 -4.305 1.00 0.00 H new ATOM 0 HG3 GLN A 133 3.380 2.889 -4.824 1.00 0.00 H new ATOM 0 HE21 GLN A 133 3.521 3.501 -7.051 1.00 0.00 H new ATOM 0 HE22 GLN A 133 4.088 2.379 -8.292 1.00 0.00 H new ATOM 91 N ASP A 134 6.946 3.151 -0.987 1.00 0.00 N ATOM 92 CA ASP A 134 8.168 3.391 -0.169 1.00 0.00 C ATOM 93 C ASP A 134 8.868 2.023 0.176 1.00 0.00 C ATOM 94 O ASP A 134 8.237 0.968 0.029 1.00 0.00 O ATOM 95 CB ASP A 134 7.753 4.139 1.135 1.00 0.00 C ATOM 96 CG ASP A 134 7.280 5.586 0.928 1.00 0.00 C ATOM 97 OD1 ASP A 134 8.132 6.481 0.733 1.00 0.00 O ATOM 98 OD2 ASP A 134 6.053 5.830 0.954 1.00 0.00 O ATOM 0 H ASP A 134 6.302 2.489 -0.553 1.00 0.00 H new ATOM 0 HA ASP A 134 8.878 4.000 -0.729 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.955 3.577 1.620 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.601 4.144 1.819 1.00 0.00 H new ATOM 103 N PRO A 135 10.142 1.960 0.678 1.00 0.00 N ATOM 104 CA PRO A 135 10.786 0.686 1.125 1.00 0.00 C ATOM 105 C PRO A 135 10.024 -0.181 2.181 1.00 0.00 C ATOM 106 O PRO A 135 9.985 -1.406 2.035 1.00 0.00 O ATOM 107 CB PRO A 135 12.165 1.156 1.628 1.00 0.00 C ATOM 108 CG PRO A 135 12.452 2.444 0.858 1.00 0.00 C ATOM 109 CD PRO A 135 11.079 3.101 0.708 1.00 0.00 C ATOM 0 HA PRO A 135 10.813 -0.023 0.298 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.153 1.334 2.703 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.931 0.404 1.438 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.145 3.087 1.401 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.903 2.237 -0.112 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.864 3.773 1.539 1.00 0.00 H new ATOM 0 HD3 PRO A 135 11.017 3.693 -0.205 1.00 0.00 H new ATOM 117 N MET A 136 9.401 0.447 3.200 1.00 0.00 N ATOM 118 CA MET A 136 8.515 -0.254 4.177 1.00 0.00 C ATOM 119 C MET A 136 7.056 -0.557 3.669 1.00 0.00 C ATOM 120 O MET A 136 6.375 -1.382 4.286 1.00 0.00 O ATOM 121 CB MET A 136 8.514 0.618 5.468 1.00 0.00 C ATOM 122 CG MET A 136 7.921 -0.031 6.731 1.00 0.00 C ATOM 123 SD MET A 136 8.824 -1.541 7.143 1.00 0.00 S ATOM 124 CE MET A 136 7.894 -2.104 8.582 1.00 0.00 C ATOM 0 H MET A 136 9.491 1.448 3.376 1.00 0.00 H new ATOM 0 HA MET A 136 8.914 -1.253 4.354 1.00 0.00 H new ATOM 0 HB2 MET A 136 9.542 0.910 5.684 1.00 0.00 H new ATOM 0 HB3 MET A 136 7.959 1.533 5.262 1.00 0.00 H new ATOM 0 HG2 MET A 136 7.970 0.669 7.565 1.00 0.00 H new ATOM 0 HG3 MET A 136 6.868 -0.261 6.570 1.00 0.00 H new ATOM 0 HE1 MET A 136 8.329 -3.031 8.956 1.00 0.00 H new ATOM 0 HE2 MET A 136 7.934 -1.343 9.362 1.00 0.00 H new ATOM 0 HE3 MET A 136 6.856 -2.278 8.299 1.00 0.00 H new ATOM 134 N PHE A 137 6.580 0.066 2.568 1.00 0.00 N ATOM 135 CA PHE A 137 5.210 -0.137 2.024 1.00 0.00 C ATOM 136 C PHE A 137 5.079 -1.510 1.301 1.00 0.00 C ATOM 137 O PHE A 137 5.924 -1.884 0.480 1.00 0.00 O ATOM 138 CB PHE A 137 4.902 1.035 1.048 1.00 0.00 C ATOM 139 CG PHE A 137 3.465 1.113 0.496 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.462 1.752 1.233 1.00 0.00 C ATOM 141 CD2 PHE A 137 3.163 0.603 -0.773 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.182 1.888 0.704 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.877 0.731 -1.295 1.00 0.00 C ATOM 144 CZ PHE A 137 0.888 1.370 -0.555 1.00 0.00 C ATOM 0 H PHE A 137 7.135 0.728 2.026 1.00 0.00 H new ATOM 0 HA PHE A 137 4.490 -0.146 2.842 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.122 1.972 1.560 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.588 0.965 0.204 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.682 2.141 2.216 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.930 0.108 -1.350 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.416 2.396 1.271 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.649 0.334 -2.273 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.110 1.465 -0.957 1.00 0.00 H new ATOM 154 N THR A 138 3.977 -2.216 1.607 1.00 0.00 N ATOM 155 CA THR A 138 3.629 -3.509 0.964 1.00 0.00 C ATOM 156 C THR A 138 2.261 -3.281 0.234 1.00 0.00 C ATOM 157 O THR A 138 1.245 -3.189 0.933 1.00 0.00 O ATOM 158 CB THR A 138 3.582 -4.649 2.028 1.00 0.00 C ATOM 159 OG1 THR A 138 4.842 -4.751 2.686 1.00 0.00 O ATOM 160 CG2 THR A 138 3.277 -6.036 1.431 1.00 0.00 C ATOM 0 H THR A 138 3.299 -1.913 2.306 1.00 0.00 H new ATOM 0 HA THR A 138 4.377 -3.828 0.238 1.00 0.00 H new ATOM 0 HB THR A 138 2.777 -4.378 2.711 1.00 0.00 H new ATOM 0 HG1 THR A 138 4.805 -5.467 3.354 1.00 0.00 H new ATOM 0 HG21 THR A 138 3.260 -6.779 2.228 1.00 0.00 H new ATOM 0 HG22 THR A 138 2.307 -6.013 0.935 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.048 -6.298 0.707 1.00 0.00 H new ATOM 168 N PRO A 139 2.163 -3.208 -1.131 1.00 0.00 N ATOM 169 CA PRO A 139 0.864 -3.071 -1.857 1.00 0.00 C ATOM 170 C PRO A 139 -0.253 -4.120 -1.567 1.00 0.00 C ATOM 171 O PRO A 139 -1.425 -3.746 -1.481 1.00 0.00 O ATOM 172 CB PRO A 139 1.291 -3.069 -3.339 1.00 0.00 C ATOM 173 CG PRO A 139 2.739 -2.579 -3.341 1.00 0.00 C ATOM 174 CD PRO A 139 3.324 -3.127 -2.039 1.00 0.00 C ATOM 0 HA PRO A 139 0.356 -2.169 -1.515 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.213 -4.066 -3.772 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.653 -2.413 -3.931 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.284 -2.950 -4.209 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.791 -1.491 -3.374 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.783 -4.104 -2.188 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.097 -2.469 -1.641 1.00 0.00 H new ATOM 182 N LYS A 140 0.118 -5.404 -1.390 1.00 0.00 N ATOM 183 CA LYS A 140 -0.815 -6.491 -0.989 1.00 0.00 C ATOM 184 C LYS A 140 -1.217 -6.292 0.506 1.00 0.00 C ATOM 185 O LYS A 140 -0.388 -6.427 1.413 1.00 0.00 O ATOM 186 CB LYS A 140 -0.119 -7.854 -1.250 1.00 0.00 C ATOM 187 CG LYS A 140 -1.032 -9.090 -1.068 1.00 0.00 C ATOM 188 CD LYS A 140 -0.359 -10.447 -1.378 1.00 0.00 C ATOM 189 CE LYS A 140 0.774 -10.897 -0.430 1.00 0.00 C ATOM 190 NZ LYS A 140 0.309 -11.193 0.940 1.00 0.00 N ATOM 0 H LYS A 140 1.078 -5.724 -1.521 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.735 -6.469 -1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.275 -7.857 -2.266 1.00 0.00 H new ATOM 0 HB3 LYS A 140 0.733 -7.946 -0.577 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.395 -9.107 -0.040 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -1.904 -8.978 -1.712 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -1.130 -11.217 -1.374 1.00 0.00 H new ATOM 0 HD3 LYS A 140 0.043 -10.403 -2.390 1.00 0.00 H new ATOM 0 HE2 LYS A 140 1.252 -11.785 -0.843 1.00 0.00 H new ATOM 0 HE3 LYS A 140 1.534 -10.116 -0.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 1.117 -11.489 1.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -0.123 -10.341 1.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -0.395 -11.958 0.910 1.00 0.00 H new ATOM 204 N GLY A 141 -2.493 -5.937 0.718 1.00 0.00 N ATOM 205 CA GLY A 141 -3.020 -5.540 2.049 1.00 0.00 C ATOM 206 C GLY A 141 -3.256 -4.018 2.252 1.00 0.00 C ATOM 207 O GLY A 141 -4.118 -3.674 3.066 1.00 0.00 O ATOM 0 H GLY A 141 -3.195 -5.914 -0.022 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -3.963 -6.061 2.216 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -2.324 -5.886 2.813 1.00 0.00 H new ATOM 211 N CYS A 142 -2.539 -3.119 1.537 1.00 0.00 N ATOM 212 CA CYS A 142 -2.769 -1.654 1.599 1.00 0.00 C ATOM 213 C CYS A 142 -3.562 -1.241 0.325 1.00 0.00 C ATOM 214 O CYS A 142 -4.796 -1.255 0.375 1.00 0.00 O ATOM 215 CB CYS A 142 -1.432 -0.909 1.830 1.00 0.00 C ATOM 216 SG CYS A 142 -1.722 0.873 1.782 1.00 0.00 S ATOM 0 H CYS A 142 -1.787 -3.387 0.902 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.381 -1.365 2.454 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.006 -1.193 2.792 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -0.709 -1.192 1.065 1.00 0.00 H new ATOM 221 N ASP A 143 -2.888 -0.895 -0.794 1.00 0.00 N ATOM 222 CA ASP A 143 -3.561 -0.497 -2.056 1.00 0.00 C ATOM 223 C ASP A 143 -3.533 -1.720 -3.017 1.00 0.00 C ATOM 224 O ASP A 143 -2.535 -1.973 -3.701 1.00 0.00 O ATOM 225 CB ASP A 143 -2.854 0.768 -2.611 1.00 0.00 C ATOM 226 CG ASP A 143 -3.633 1.441 -3.747 1.00 0.00 C ATOM 227 OD1 ASP A 143 -3.435 1.066 -4.924 1.00 0.00 O ATOM 228 OD2 ASP A 143 -4.444 2.351 -3.465 1.00 0.00 O ATOM 0 H ASP A 143 -1.870 -0.883 -0.851 1.00 0.00 H new ATOM 0 HA ASP A 143 -4.608 -0.227 -1.915 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -2.713 1.484 -1.801 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -1.862 0.495 -2.971 1.00 0.00 H new ATOM 233 N ASN A 144 -4.642 -2.480 -3.023 1.00 0.00 N ATOM 234 CA ASN A 144 -4.779 -3.725 -3.822 1.00 0.00 C ATOM 235 C ASN A 144 -6.187 -3.754 -4.457 1.00 0.00 C ATOM 236 O ASN A 144 -7.204 -3.808 -3.726 1.00 0.00 O ATOM 237 CB ASN A 144 -4.452 -4.996 -2.981 1.00 0.00 C ATOM 238 CG ASN A 144 -5.229 -5.238 -1.663 1.00 0.00 C ATOM 239 OD1 ASN A 144 -5.073 -4.509 -0.684 1.00 0.00 O ATOM 240 ND2 ASN A 144 -6.068 -6.261 -1.609 1.00 0.00 N ATOM 241 OXT ASN A 144 -6.278 -3.721 -5.704 1.00 0.00 O ATOM 0 H ASN A 144 -5.473 -2.254 -2.476 1.00 0.00 H new ATOM 0 HA ASN A 144 -4.043 -3.730 -4.626 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -4.608 -5.865 -3.621 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -3.390 -4.967 -2.738 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -6.589 -6.448 -0.753 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -6.193 -6.862 -2.424 1.00 0.00 H new TER 248 ASN A 144