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 41:sc= 0.286 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=-0.46) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -9.242 1.383 4.362 1.00 0.00 C HETATM 2 O ACE A 127 -9.082 0.925 3.228 1.00 0.00 O HETATM 3 CH3 ACE A 127 -9.691 0.475 5.506 1.00 0.00 C HETATM 0 H1 ACE A 127 -8.936 0.480 6.292 1.00 0.00 H new HETATM 0 H2 ACE A 127 -10.637 0.837 5.908 1.00 0.00 H new HETATM 0 H3 ACE A 127 -9.820 -0.541 5.134 1.00 0.00 H new ATOM 7 N ALA A 128 -9.038 2.669 4.691 1.00 0.00 N ATOM 8 CA ALA A 128 -8.594 3.693 3.709 1.00 0.00 C ATOM 9 C ALA A 128 -7.052 3.860 3.790 1.00 0.00 C ATOM 10 O ALA A 128 -6.530 4.596 4.636 1.00 0.00 O ATOM 11 CB ALA A 128 -9.342 5.010 3.999 1.00 0.00 C ATOM 0 H ALA A 128 -9.172 3.034 5.634 1.00 0.00 H new ATOM 0 HA ALA A 128 -8.830 3.385 2.691 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.027 5.772 3.286 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -10.416 4.847 3.905 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -9.113 5.343 5.011 1.00 0.00 H new ATOM 17 N CYS A 129 -6.341 3.133 2.908 1.00 0.00 N ATOM 18 CA CYS A 129 -4.857 3.122 2.856 1.00 0.00 C ATOM 19 C CYS A 129 -4.401 3.579 1.444 1.00 0.00 C ATOM 20 O CYS A 129 -4.731 2.949 0.432 1.00 0.00 O ATOM 21 CB CYS A 129 -4.376 1.705 3.222 1.00 0.00 C ATOM 22 SG CYS A 129 -2.578 1.623 3.232 1.00 0.00 S ATOM 0 H CYS A 129 -6.776 2.533 2.207 1.00 0.00 H new ATOM 0 HA CYS A 129 -4.415 3.816 3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -4.763 1.427 4.202 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.773 0.985 2.507 1.00 0.00 H new ATOM 27 N LYS A 130 -3.630 4.681 1.399 1.00 0.00 N ATOM 28 CA LYS A 130 -3.172 5.315 0.129 1.00 0.00 C ATOM 29 C LYS A 130 -1.980 4.563 -0.533 1.00 0.00 C ATOM 30 O LYS A 130 -1.187 3.890 0.134 1.00 0.00 O ATOM 31 CB LYS A 130 -2.764 6.790 0.415 1.00 0.00 C ATOM 32 CG LYS A 130 -3.937 7.748 0.725 1.00 0.00 C ATOM 33 CD LYS A 130 -3.524 9.214 0.968 1.00 0.00 C ATOM 34 CE LYS A 130 -3.040 9.963 -0.291 1.00 0.00 C ATOM 35 NZ LYS A 130 -2.727 11.372 0.008 1.00 0.00 N ATOM 0 H LYS A 130 -3.302 5.164 2.236 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.003 5.270 -0.575 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -2.073 6.802 1.258 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -2.220 7.174 -0.448 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -4.643 7.716 -0.105 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -4.464 7.382 1.606 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -4.373 9.751 1.390 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -2.730 9.235 1.715 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -2.155 9.469 -0.692 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -3.809 9.915 -1.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -2.405 11.848 -0.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -3.579 11.848 0.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -1.976 11.416 0.727 1.00 0.00 H new ATOM 49 N SER A 131 -1.862 4.726 -1.868 1.00 0.00 N ATOM 50 CA SER A 131 -0.771 4.116 -2.673 1.00 0.00 C ATOM 51 C SER A 131 0.508 4.998 -2.609 1.00 0.00 C ATOM 52 O SER A 131 0.647 5.991 -3.331 1.00 0.00 O ATOM 53 CB SER A 131 -1.255 3.882 -4.127 1.00 0.00 C ATOM 54 OG SER A 131 -1.675 5.084 -4.767 1.00 0.00 O ATOM 0 H SER A 131 -2.515 5.281 -2.421 1.00 0.00 H new ATOM 0 HA SER A 131 -0.508 3.144 -2.255 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.449 3.430 -4.705 1.00 0.00 H new ATOM 0 HB3 SER A 131 -2.081 3.171 -4.121 1.00 0.00 H new ATOM 0 HG SER A 131 -1.057 5.810 -4.538 1.00 0.00 H new ATOM 60 N THR A 132 1.423 4.617 -1.703 1.00 0.00 N ATOM 61 CA THR A 132 2.716 5.319 -1.496 1.00 0.00 C ATOM 62 C THR A 132 3.752 4.181 -1.287 1.00 0.00 C ATOM 63 O THR A 132 3.917 3.680 -0.170 1.00 0.00 O ATOM 64 CB THR A 132 2.607 6.316 -0.300 1.00 0.00 C ATOM 65 OG1 THR A 132 1.577 7.270 -0.546 1.00 0.00 O ATOM 66 CG2 THR A 132 3.898 7.111 -0.051 1.00 0.00 C ATOM 0 H THR A 132 1.294 3.813 -1.089 1.00 0.00 H new ATOM 0 HA THR A 132 3.017 5.944 -2.336 1.00 0.00 H new ATOM 0 HB THR A 132 2.396 5.700 0.574 1.00 0.00 H new ATOM 0 HG1 THR A 132 1.517 7.889 0.211 1.00 0.00 H new ATOM 0 HG21 THR A 132 3.753 7.785 0.794 1.00 0.00 H new ATOM 0 HG22 THR A 132 4.713 6.422 0.170 1.00 0.00 H new ATOM 0 HG23 THR A 132 4.145 7.691 -0.940 1.00 0.00 H new ATOM 74 N GLN A 133 4.444 3.778 -2.373 1.00 0.00 N ATOM 75 CA GLN A 133 5.343 2.592 -2.357 1.00 0.00 C ATOM 76 C GLN A 133 6.744 2.955 -1.782 1.00 0.00 C ATOM 77 O GLN A 133 7.586 3.568 -2.446 1.00 0.00 O ATOM 78 CB GLN A 133 5.448 1.970 -3.777 1.00 0.00 C ATOM 79 CG GLN A 133 4.138 1.299 -4.262 1.00 0.00 C ATOM 80 CD GLN A 133 4.275 0.624 -5.635 1.00 0.00 C ATOM 81 OE1 GLN A 133 4.200 1.274 -6.677 1.00 0.00 O ATOM 82 NE2 GLN A 133 4.473 -0.686 -5.669 1.00 0.00 N ATOM 0 H GLN A 133 4.401 4.253 -3.275 1.00 0.00 H new ATOM 0 HA GLN A 133 4.910 1.842 -1.695 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.730 2.749 -4.485 1.00 0.00 H new ATOM 0 HB3 GLN A 133 6.248 1.230 -3.781 1.00 0.00 H new ATOM 0 HG2 GLN A 133 3.825 0.556 -3.529 1.00 0.00 H new ATOM 0 HG3 GLN A 133 3.349 2.050 -4.311 1.00 0.00 H new ATOM 0 HE21 GLN A 133 4.534 -1.215 -4.799 1.00 0.00 H new ATOM 0 HE22 GLN A 133 4.565 -1.165 -6.565 1.00 0.00 H new ATOM 91 N ASP A 134 6.940 2.552 -0.518 1.00 0.00 N ATOM 92 CA ASP A 134 8.207 2.725 0.245 1.00 0.00 C ATOM 93 C ASP A 134 8.882 1.327 0.509 1.00 0.00 C ATOM 94 O ASP A 134 8.210 0.296 0.364 1.00 0.00 O ATOM 95 CB ASP A 134 7.883 3.414 1.607 1.00 0.00 C ATOM 96 CG ASP A 134 7.320 4.841 1.519 1.00 0.00 C ATOM 97 OD1 ASP A 134 8.050 5.758 1.084 1.00 0.00 O ATOM 98 OD2 ASP A 134 6.142 5.044 1.887 1.00 0.00 O ATOM 0 H ASP A 134 6.212 2.085 0.023 1.00 0.00 H new ATOM 0 HA ASP A 134 8.896 3.341 -0.333 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.166 2.794 2.145 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.794 3.440 2.205 1.00 0.00 H new ATOM 103 N PRO A 135 10.176 1.208 0.947 1.00 0.00 N ATOM 104 CA PRO A 135 10.784 -0.094 1.363 1.00 0.00 C ATOM 105 C PRO A 135 10.027 -0.919 2.459 1.00 0.00 C ATOM 106 O PRO A 135 9.915 -2.140 2.324 1.00 0.00 O ATOM 107 CB PRO A 135 12.204 0.317 1.802 1.00 0.00 C ATOM 108 CG PRO A 135 12.506 1.599 1.027 1.00 0.00 C ATOM 109 CD PRO A 135 11.155 2.312 0.947 1.00 0.00 C ATOM 0 HA PRO A 135 10.748 -0.806 0.539 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.250 0.487 2.878 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.929 -0.463 1.571 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.249 2.209 1.540 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.902 1.382 0.035 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.004 2.981 1.795 1.00 0.00 H new ATOM 0 HD3 PRO A 135 11.075 2.918 0.045 1.00 0.00 H new ATOM 117 N MET A 136 9.484 -0.251 3.498 1.00 0.00 N ATOM 118 CA MET A 136 8.597 -0.887 4.519 1.00 0.00 C ATOM 119 C MET A 136 7.097 -1.117 4.104 1.00 0.00 C ATOM 120 O MET A 136 6.385 -1.823 4.825 1.00 0.00 O ATOM 121 CB MET A 136 8.688 -0.041 5.824 1.00 0.00 C ATOM 122 CG MET A 136 8.144 1.404 5.779 1.00 0.00 C ATOM 123 SD MET A 136 8.399 2.195 7.379 1.00 0.00 S ATOM 124 CE MET A 136 7.711 3.830 7.051 1.00 0.00 C ATOM 0 H MET A 136 9.642 0.743 3.661 1.00 0.00 H new ATOM 0 HA MET A 136 8.969 -1.903 4.654 1.00 0.00 H new ATOM 0 HB2 MET A 136 8.155 -0.576 6.609 1.00 0.00 H new ATOM 0 HB3 MET A 136 9.735 0.003 6.123 1.00 0.00 H new ATOM 0 HG2 MET A 136 8.650 1.970 4.997 1.00 0.00 H new ATOM 0 HG3 MET A 136 7.083 1.396 5.531 1.00 0.00 H new ATOM 0 HE1 MET A 136 7.793 4.446 7.947 1.00 0.00 H new ATOM 0 HE2 MET A 136 8.262 4.300 6.236 1.00 0.00 H new ATOM 0 HE3 MET A 136 6.662 3.734 6.771 1.00 0.00 H new ATOM 134 N PHE A 137 6.619 -0.546 2.979 1.00 0.00 N ATOM 135 CA PHE A 137 5.211 -0.662 2.515 1.00 0.00 C ATOM 136 C PHE A 137 4.958 -2.023 1.805 1.00 0.00 C ATOM 137 O PHE A 137 5.758 -2.470 0.974 1.00 0.00 O ATOM 138 CB PHE A 137 4.946 0.530 1.553 1.00 0.00 C ATOM 139 CG PHE A 137 3.508 0.726 1.037 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.595 1.495 1.767 1.00 0.00 C ATOM 141 CD2 PHE A 137 3.138 0.234 -0.221 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.345 1.796 1.231 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.888 0.535 -0.754 1.00 0.00 C ATOM 144 CZ PHE A 137 0.998 1.324 -0.032 1.00 0.00 C ATOM 0 H PHE A 137 7.201 0.015 2.357 1.00 0.00 H new ATOM 0 HA PHE A 137 4.528 -0.629 3.364 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.248 1.445 2.062 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.600 0.416 0.689 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.860 1.856 2.750 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.826 -0.382 -0.780 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.645 2.395 1.795 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.609 0.157 -1.726 1.00 0.00 H new ATOM 0 HZ PHE A 137 0.035 1.571 -0.453 1.00 0.00 H new ATOM 154 N THR A 138 3.807 -2.636 2.129 1.00 0.00 N ATOM 155 CA THR A 138 3.352 -3.904 1.502 1.00 0.00 C ATOM 156 C THR A 138 2.028 -3.568 0.732 1.00 0.00 C ATOM 157 O THR A 138 1.005 -3.377 1.402 1.00 0.00 O ATOM 158 CB THR A 138 3.175 -5.011 2.588 1.00 0.00 C ATOM 159 OG1 THR A 138 4.405 -5.213 3.279 1.00 0.00 O ATOM 160 CG2 THR A 138 2.759 -6.377 2.011 1.00 0.00 C ATOM 0 H THR A 138 3.162 -2.273 2.831 1.00 0.00 H new ATOM 0 HA THR A 138 4.082 -4.306 0.800 1.00 0.00 H new ATOM 0 HB THR A 138 2.383 -4.653 3.245 1.00 0.00 H new ATOM 0 HG1 THR A 138 4.287 -5.908 3.960 1.00 0.00 H new ATOM 0 HG21 THR A 138 2.654 -7.098 2.822 1.00 0.00 H new ATOM 0 HG22 THR A 138 1.807 -6.277 1.489 1.00 0.00 H new ATOM 0 HG23 THR A 138 3.521 -6.724 1.313 1.00 0.00 H new ATOM 168 N PRO A 139 1.973 -3.510 -0.636 1.00 0.00 N ATOM 169 CA PRO A 139 0.713 -3.268 -1.399 1.00 0.00 C ATOM 170 C PRO A 139 -0.501 -4.212 -1.138 1.00 0.00 C ATOM 171 O PRO A 139 -1.638 -3.735 -1.113 1.00 0.00 O ATOM 172 CB PRO A 139 1.181 -3.315 -2.867 1.00 0.00 C ATOM 173 CG PRO A 139 2.657 -2.922 -2.825 1.00 0.00 C ATOM 174 CD PRO A 139 3.163 -3.518 -1.510 1.00 0.00 C ATOM 0 HA PRO A 139 0.276 -2.324 -1.075 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.050 -4.310 -3.291 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.607 -2.626 -3.486 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.201 -3.323 -3.680 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.782 -1.839 -2.847 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.548 -4.528 -1.651 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.973 -2.924 -1.087 1.00 0.00 H new ATOM 182 N LYS A 140 -0.258 -5.521 -0.928 1.00 0.00 N ATOM 183 CA LYS A 140 -1.312 -6.506 -0.556 1.00 0.00 C ATOM 184 C LYS A 140 -1.746 -6.266 0.921 1.00 0.00 C ATOM 185 O LYS A 140 -0.935 -6.362 1.849 1.00 0.00 O ATOM 186 CB LYS A 140 -0.808 -7.958 -0.761 1.00 0.00 C ATOM 187 CG LYS A 140 -0.657 -8.368 -2.243 1.00 0.00 C ATOM 188 CD LYS A 140 -0.198 -9.829 -2.434 1.00 0.00 C ATOM 189 CE LYS A 140 -0.107 -10.282 -3.905 1.00 0.00 C ATOM 190 NZ LYS A 140 1.008 -9.657 -4.644 1.00 0.00 N ATOM 0 H LYS A 140 0.672 -5.932 -1.010 1.00 0.00 H new ATOM 0 HA LYS A 140 -2.177 -6.367 -1.205 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.155 -8.071 -0.264 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -1.501 -8.644 -0.274 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.611 -8.226 -2.750 1.00 0.00 H new ATOM 0 HG3 LYS A 140 0.061 -7.704 -2.724 1.00 0.00 H new ATOM 0 HD2 LYS A 140 0.779 -9.954 -1.967 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -0.890 -10.486 -1.907 1.00 0.00 H new ATOM 0 HE2 LYS A 140 0.008 -11.365 -3.937 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -1.044 -10.046 -4.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 1.012 -10.004 -5.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 0.889 -8.624 -4.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 1.909 -9.903 -4.186 1.00 0.00 H new ATOM 204 N GLY A 141 -3.031 -5.918 1.095 1.00 0.00 N ATOM 205 CA GLY A 141 -3.580 -5.445 2.394 1.00 0.00 C ATOM 206 C GLY A 141 -3.784 -3.906 2.509 1.00 0.00 C ATOM 207 O GLY A 141 -4.653 -3.487 3.279 1.00 0.00 O ATOM 0 H GLY A 141 -3.724 -5.953 0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.538 -5.936 2.565 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -2.910 -5.767 3.192 1.00 0.00 H new ATOM 211 N CYS A 142 -3.025 -3.078 1.759 1.00 0.00 N ATOM 212 CA CYS A 142 -3.203 -1.605 1.712 1.00 0.00 C ATOM 213 C CYS A 142 -4.169 -1.242 0.543 1.00 0.00 C ATOM 214 O CYS A 142 -5.323 -0.896 0.808 1.00 0.00 O ATOM 215 CB CYS A 142 -1.806 -0.940 1.630 1.00 0.00 C ATOM 216 SG CYS A 142 -1.959 0.853 1.497 1.00 0.00 S ATOM 0 H CYS A 142 -2.266 -3.412 1.165 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.674 -1.218 2.615 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.224 -1.195 2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.263 -1.328 0.768 1.00 0.00 H new ATOM 221 N ASP A 143 -3.715 -1.340 -0.723 1.00 0.00 N ATOM 222 CA ASP A 143 -4.535 -1.020 -1.928 1.00 0.00 C ATOM 223 C ASP A 143 -5.006 -2.310 -2.668 1.00 0.00 C ATOM 224 O ASP A 143 -6.204 -2.437 -2.935 1.00 0.00 O ATOM 225 CB ASP A 143 -3.745 -0.078 -2.881 1.00 0.00 C ATOM 226 CG ASP A 143 -3.487 1.323 -2.305 1.00 0.00 C ATOM 227 OD1 ASP A 143 -2.506 1.485 -1.548 1.00 0.00 O ATOM 228 OD2 ASP A 143 -4.265 2.258 -2.596 1.00 0.00 O ATOM 0 H ASP A 143 -2.768 -1.644 -0.948 1.00 0.00 H new ATOM 0 HA ASP A 143 -5.434 -0.501 -1.595 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -2.789 -0.542 -3.122 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -4.296 0.021 -3.816 1.00 0.00 H new ATOM 233 N ASN A 144 -4.091 -3.250 -3.001 1.00 0.00 N ATOM 234 CA ASN A 144 -4.423 -4.509 -3.718 1.00 0.00 C ATOM 235 C ASN A 144 -5.168 -5.506 -2.792 1.00 0.00 C ATOM 236 O ASN A 144 -6.284 -5.935 -3.160 1.00 0.00 O ATOM 237 CB ASN A 144 -3.097 -5.096 -4.282 1.00 0.00 C ATOM 238 CG ASN A 144 -3.256 -6.308 -5.223 1.00 0.00 C ATOM 239 OD1 ASN A 144 -3.237 -7.460 -4.789 1.00 0.00 O ATOM 240 ND2 ASN A 144 -3.414 -6.079 -6.518 1.00 0.00 N ATOM 241 OXT ASN A 144 -4.651 -5.862 -1.709 1.00 0.00 O ATOM 0 H ASN A 144 -3.099 -3.159 -2.781 1.00 0.00 H new ATOM 0 HA ASN A 144 -5.108 -4.310 -4.542 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -2.570 -4.307 -4.819 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -2.464 -5.389 -3.444 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -3.521 -6.860 -7.165 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -3.429 -5.121 -6.868 1.00 0.00 H new TER 248 ASN A 144