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 44:sc= 0.294 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) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -10.121 1.407 3.500 1.00 0.00 C HETATM 2 O ACE A 127 -9.649 0.856 2.502 1.00 0.00 O HETATM 3 CH3 ACE A 127 -10.784 0.578 4.600 1.00 0.00 C HETATM 0 H1 ACE A 127 -10.255 0.732 5.541 1.00 0.00 H new HETATM 0 H2 ACE A 127 -11.823 0.888 4.713 1.00 0.00 H new HETATM 0 H3 ACE A 127 -10.747 -0.478 4.332 1.00 0.00 H new ATOM 7 N ALA A 128 -10.093 2.733 3.712 1.00 0.00 N ATOM 8 CA ALA A 128 -9.493 3.691 2.749 1.00 0.00 C ATOM 9 C ALA A 128 -8.013 3.968 3.130 1.00 0.00 C ATOM 10 O ALA A 128 -7.724 4.724 4.065 1.00 0.00 O ATOM 11 CB ALA A 128 -10.336 4.982 2.746 1.00 0.00 C ATOM 0 H ALA A 128 -10.480 3.175 4.546 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.495 3.273 1.742 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.907 5.695 2.043 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.358 4.748 2.448 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.340 5.416 3.746 1.00 0.00 H new ATOM 17 N CYS A 129 -7.088 3.325 2.396 1.00 0.00 N ATOM 18 CA CYS A 129 -5.628 3.436 2.641 1.00 0.00 C ATOM 19 C CYS A 129 -4.952 4.483 1.709 1.00 0.00 C ATOM 20 O CYS A 129 -5.435 4.782 0.609 1.00 0.00 O ATOM 21 CB CYS A 129 -5.010 2.038 2.440 1.00 0.00 C ATOM 22 SG CYS A 129 -4.990 1.584 0.696 1.00 0.00 S ATOM 0 H CYS A 129 -7.325 2.713 1.615 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.459 3.787 3.659 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -3.994 2.026 2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -5.580 1.300 3.005 1.00 0.00 H new ATOM 27 N LYS A 130 -3.792 5.003 2.152 1.00 0.00 N ATOM 28 CA LYS A 130 -2.968 5.946 1.346 1.00 0.00 C ATOM 29 C LYS A 130 -2.097 5.159 0.324 1.00 0.00 C ATOM 30 O LYS A 130 -1.429 4.179 0.674 1.00 0.00 O ATOM 31 CB LYS A 130 -2.057 6.801 2.272 1.00 0.00 C ATOM 32 CG LYS A 130 -2.767 7.890 3.109 1.00 0.00 C ATOM 33 CD LYS A 130 -3.295 9.083 2.284 1.00 0.00 C ATOM 34 CE LYS A 130 -3.967 10.152 3.159 1.00 0.00 C ATOM 35 NZ LYS A 130 -4.451 11.287 2.354 1.00 0.00 N ATOM 0 H LYS A 130 -3.396 4.789 3.067 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.638 6.613 0.803 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -1.535 6.130 2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.298 7.283 1.656 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -3.601 7.435 3.643 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -2.073 8.263 3.862 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -2.469 9.535 1.735 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -4.010 8.721 1.545 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -4.802 9.707 3.701 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -3.258 10.511 3.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -4.899 11.989 2.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -3.650 11.726 1.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -5.146 10.948 1.659 1.00 0.00 H new ATOM 49 N SER A 131 -2.111 5.624 -0.939 1.00 0.00 N ATOM 50 CA SER A 131 -1.336 4.998 -2.044 1.00 0.00 C ATOM 51 C SER A 131 0.113 5.564 -2.064 1.00 0.00 C ATOM 52 O SER A 131 0.387 6.614 -2.654 1.00 0.00 O ATOM 53 CB SER A 131 -2.086 5.199 -3.384 1.00 0.00 C ATOM 54 OG SER A 131 -2.294 6.574 -3.699 1.00 0.00 O ATOM 0 H SER A 131 -2.653 6.438 -1.228 1.00 0.00 H new ATOM 0 HA SER A 131 -1.249 3.923 -1.885 1.00 0.00 H new ATOM 0 HB2 SER A 131 -1.519 4.729 -4.187 1.00 0.00 H new ATOM 0 HB3 SER A 131 -3.050 4.692 -3.335 1.00 0.00 H new ATOM 0 HG SER A 131 -1.475 7.079 -3.514 1.00 0.00 H new ATOM 60 N THR A 132 1.024 4.857 -1.370 1.00 0.00 N ATOM 61 CA THR A 132 2.436 5.290 -1.195 1.00 0.00 C ATOM 62 C THR A 132 3.294 3.994 -1.247 1.00 0.00 C ATOM 63 O THR A 132 3.597 3.408 -0.205 1.00 0.00 O ATOM 64 CB THR A 132 2.558 6.104 0.137 1.00 0.00 C ATOM 65 OG1 THR A 132 1.754 7.279 0.065 1.00 0.00 O ATOM 66 CG2 THR A 132 3.983 6.569 0.472 1.00 0.00 C ATOM 0 H THR A 132 0.810 3.971 -0.913 1.00 0.00 H new ATOM 0 HA THR A 132 2.792 5.964 -1.974 1.00 0.00 H new ATOM 0 HB THR A 132 2.233 5.413 0.915 1.00 0.00 H new ATOM 0 HG1 THR A 132 1.834 7.782 0.902 1.00 0.00 H new ATOM 0 HG21 THR A 132 3.973 7.124 1.410 1.00 0.00 H new ATOM 0 HG22 THR A 132 4.635 5.701 0.571 1.00 0.00 H new ATOM 0 HG23 THR A 132 4.353 7.212 -0.327 1.00 0.00 H new ATOM 74 N GLN A 133 3.695 3.558 -2.460 1.00 0.00 N ATOM 75 CA GLN A 133 4.416 2.267 -2.655 1.00 0.00 C ATOM 76 C GLN A 133 5.942 2.456 -2.414 1.00 0.00 C ATOM 77 O GLN A 133 6.666 3.009 -3.249 1.00 0.00 O ATOM 78 CB GLN A 133 4.125 1.686 -4.066 1.00 0.00 C ATOM 79 CG GLN A 133 2.664 1.208 -4.255 1.00 0.00 C ATOM 80 CD GLN A 133 2.392 0.593 -5.636 1.00 0.00 C ATOM 81 OE1 GLN A 133 2.049 1.291 -6.589 1.00 0.00 O ATOM 82 NE2 GLN A 133 2.524 -0.718 -5.773 1.00 0.00 N ATOM 0 H GLN A 133 3.535 4.076 -3.324 1.00 0.00 H new ATOM 0 HA GLN A 133 4.052 1.546 -1.923 1.00 0.00 H new ATOM 0 HB2 GLN A 133 4.349 2.446 -4.815 1.00 0.00 H new ATOM 0 HB3 GLN A 133 4.798 0.849 -4.250 1.00 0.00 H new ATOM 0 HG2 GLN A 133 2.429 0.472 -3.486 1.00 0.00 H new ATOM 0 HG3 GLN A 133 1.992 2.053 -4.104 1.00 0.00 H new ATOM 0 HE21 GLN A 133 2.809 -1.288 -4.976 1.00 0.00 H new ATOM 0 HE22 GLN A 133 2.341 -1.158 -6.675 1.00 0.00 H new ATOM 91 N ASP A 134 6.389 2.009 -1.227 1.00 0.00 N ATOM 92 CA ASP A 134 7.799 2.127 -0.756 1.00 0.00 C ATOM 93 C ASP A 134 8.330 0.756 -0.194 1.00 0.00 C ATOM 94 O ASP A 134 7.519 -0.139 0.076 1.00 0.00 O ATOM 95 CB ASP A 134 7.860 3.238 0.338 1.00 0.00 C ATOM 96 CG ASP A 134 7.867 4.667 -0.228 1.00 0.00 C ATOM 97 OD1 ASP A 134 6.792 5.173 -0.615 1.00 0.00 O ATOM 98 OD2 ASP A 134 8.953 5.285 -0.296 1.00 0.00 O ATOM 0 H ASP A 134 5.780 1.548 -0.551 1.00 0.00 H new ATOM 0 HA ASP A 134 8.442 2.396 -1.594 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.005 3.126 1.005 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.756 3.092 0.941 1.00 0.00 H new ATOM 103 N PRO A 135 9.665 0.536 0.042 1.00 0.00 N ATOM 104 CA PRO A 135 10.200 -0.722 0.648 1.00 0.00 C ATOM 105 C PRO A 135 9.627 -1.183 2.026 1.00 0.00 C ATOM 106 O PRO A 135 9.381 -2.381 2.196 1.00 0.00 O ATOM 107 CB PRO A 135 11.718 -0.461 0.708 1.00 0.00 C ATOM 108 CG PRO A 135 11.993 0.550 -0.403 1.00 0.00 C ATOM 109 CD PRO A 135 10.746 1.434 -0.415 1.00 0.00 C ATOM 0 HA PRO A 135 9.892 -1.570 0.037 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.012 -0.067 1.681 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.282 -1.380 0.553 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.892 1.131 -0.200 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.142 0.057 -1.364 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.859 2.292 0.248 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.544 1.826 -1.412 1.00 0.00 H new ATOM 117 N MET A 136 9.385 -0.254 2.974 1.00 0.00 N ATOM 118 CA MET A 136 8.693 -0.571 4.264 1.00 0.00 C ATOM 119 C MET A 136 7.136 -0.746 4.151 1.00 0.00 C ATOM 120 O MET A 136 6.541 -1.390 5.020 1.00 0.00 O ATOM 121 CB MET A 136 9.014 0.537 5.305 1.00 0.00 C ATOM 122 CG MET A 136 10.480 0.602 5.771 1.00 0.00 C ATOM 123 SD MET A 136 10.656 1.915 6.995 1.00 0.00 S ATOM 124 CE MET A 136 12.423 1.813 7.337 1.00 0.00 C ATOM 0 H MET A 136 9.654 0.725 2.881 1.00 0.00 H new ATOM 0 HA MET A 136 9.078 -1.541 4.578 1.00 0.00 H new ATOM 0 HB2 MET A 136 8.743 1.503 4.878 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.379 0.386 6.178 1.00 0.00 H new ATOM 0 HG2 MET A 136 10.780 -0.354 6.200 1.00 0.00 H new ATOM 0 HG3 MET A 136 11.136 0.790 4.921 1.00 0.00 H new ATOM 0 HE1 MET A 136 12.694 2.564 8.079 1.00 0.00 H new ATOM 0 HE2 MET A 136 12.663 0.821 7.720 1.00 0.00 H new ATOM 0 HE3 MET A 136 12.982 1.992 6.419 1.00 0.00 H new ATOM 134 N PHE A 137 6.493 -0.204 3.098 1.00 0.00 N ATOM 135 CA PHE A 137 5.048 -0.392 2.806 1.00 0.00 C ATOM 136 C PHE A 137 4.824 -1.752 2.078 1.00 0.00 C ATOM 137 O PHE A 137 5.625 -2.158 1.227 1.00 0.00 O ATOM 138 CB PHE A 137 4.612 0.821 1.934 1.00 0.00 C ATOM 139 CG PHE A 137 3.139 0.902 1.486 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.745 0.324 0.272 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.223 1.681 2.201 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.467 0.548 -0.232 1.00 0.00 C ATOM 143 CE2 PHE A 137 0.945 1.905 1.694 1.00 0.00 C ATOM 144 CZ PHE A 137 0.575 1.350 0.472 1.00 0.00 C ATOM 0 H PHE A 137 6.965 0.386 2.413 1.00 0.00 H new ATOM 0 HA PHE A 137 4.448 -0.429 3.715 1.00 0.00 H new ATOM 0 HB2 PHE A 137 4.842 1.730 2.489 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.234 0.828 1.039 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.437 -0.299 -0.276 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.508 2.111 3.150 1.00 0.00 H new ATOM 0 HE1 PHE A 137 1.169 0.100 -1.168 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.242 2.509 2.248 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.408 1.543 0.069 1.00 0.00 H new ATOM 154 N THR A 138 3.704 -2.420 2.407 1.00 0.00 N ATOM 155 CA THR A 138 3.289 -3.687 1.749 1.00 0.00 C ATOM 156 C THR A 138 2.092 -3.379 0.780 1.00 0.00 C ATOM 157 O THR A 138 0.994 -3.101 1.277 1.00 0.00 O ATOM 158 CB THR A 138 3.005 -4.800 2.809 1.00 0.00 C ATOM 159 OG1 THR A 138 2.690 -6.010 2.125 1.00 0.00 O ATOM 160 CG2 THR A 138 1.883 -4.548 3.839 1.00 0.00 C ATOM 0 H THR A 138 3.059 -2.105 3.132 1.00 0.00 H new ATOM 0 HA THR A 138 4.095 -4.095 1.138 1.00 0.00 H new ATOM 0 HB THR A 138 3.922 -4.832 3.397 1.00 0.00 H new ATOM 0 HG1 THR A 138 2.511 -6.718 2.778 1.00 0.00 H new ATOM 0 HG21 THR A 138 1.803 -5.406 4.507 1.00 0.00 H new ATOM 0 HG22 THR A 138 2.116 -3.656 4.420 1.00 0.00 H new ATOM 0 HG23 THR A 138 0.936 -4.404 3.318 1.00 0.00 H new ATOM 168 N PRO A 139 2.222 -3.431 -0.583 1.00 0.00 N ATOM 169 CA PRO A 139 1.071 -3.263 -1.521 1.00 0.00 C ATOM 170 C PRO A 139 -0.115 -4.280 -1.463 1.00 0.00 C ATOM 171 O PRO A 139 -1.186 -3.978 -1.993 1.00 0.00 O ATOM 172 CB PRO A 139 1.754 -3.301 -2.903 1.00 0.00 C ATOM 173 CG PRO A 139 3.195 -2.863 -2.657 1.00 0.00 C ATOM 174 CD PRO A 139 3.519 -3.453 -1.287 1.00 0.00 C ATOM 0 HA PRO A 139 0.543 -2.348 -1.252 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.716 -4.302 -3.332 1.00 0.00 H new ATOM 0 HB3 PRO A 139 1.255 -2.634 -3.606 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.867 -3.243 -3.427 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.290 -1.777 -2.659 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.913 -4.466 -1.370 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.269 -2.861 -0.763 1.00 0.00 H new ATOM 182 N LYS A 140 0.058 -5.454 -0.824 1.00 0.00 N ATOM 183 CA LYS A 140 -1.001 -6.490 -0.676 1.00 0.00 C ATOM 184 C LYS A 140 -2.101 -5.989 0.307 1.00 0.00 C ATOM 185 O LYS A 140 -1.854 -5.816 1.506 1.00 0.00 O ATOM 186 CB LYS A 140 -0.373 -7.814 -0.160 1.00 0.00 C ATOM 187 CG LYS A 140 0.572 -8.531 -1.157 1.00 0.00 C ATOM 188 CD LYS A 140 1.233 -9.813 -0.611 1.00 0.00 C ATOM 189 CE LYS A 140 2.322 -9.563 0.452 1.00 0.00 C ATOM 190 NZ LYS A 140 2.952 -10.822 0.886 1.00 0.00 N ATOM 0 H LYS A 140 0.942 -5.719 -0.390 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.461 -6.676 -1.647 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.183 -7.602 0.753 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -1.178 -8.498 0.109 1.00 0.00 H new ATOM 0 HG2 LYS A 140 0.007 -8.784 -2.054 1.00 0.00 H new ATOM 0 HG3 LYS A 140 1.355 -7.835 -1.459 1.00 0.00 H new ATOM 0 HD2 LYS A 140 0.461 -10.450 -0.180 1.00 0.00 H new ATOM 0 HD3 LYS A 140 1.673 -10.363 -1.443 1.00 0.00 H new ATOM 0 HE2 LYS A 140 3.082 -8.896 0.046 1.00 0.00 H new ATOM 0 HE3 LYS A 140 1.883 -9.059 1.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 3.679 -10.618 1.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 2.230 -11.448 1.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 3.392 -11.290 0.068 1.00 0.00 H new ATOM 204 N GLY A 141 -3.299 -5.733 -0.244 1.00 0.00 N ATOM 205 CA GLY A 141 -4.428 -5.123 0.506 1.00 0.00 C ATOM 206 C GLY A 141 -4.663 -3.605 0.276 1.00 0.00 C ATOM 207 O GLY A 141 -5.802 -3.167 0.459 1.00 0.00 O ATOM 0 H GLY A 141 -3.520 -5.939 -1.218 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -5.342 -5.655 0.242 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -4.260 -5.286 1.571 1.00 0.00 H new ATOM 211 N CYS A 142 -3.639 -2.814 -0.116 1.00 0.00 N ATOM 212 CA CYS A 142 -3.784 -1.364 -0.406 1.00 0.00 C ATOM 213 C CYS A 142 -3.672 -1.134 -1.940 1.00 0.00 C ATOM 214 O CYS A 142 -4.708 -0.930 -2.581 1.00 0.00 O ATOM 215 CB CYS A 142 -2.781 -0.553 0.442 1.00 0.00 C ATOM 216 SG CYS A 142 -3.102 1.199 0.173 1.00 0.00 S ATOM 0 H CYS A 142 -2.688 -3.160 -0.241 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.769 -1.000 -0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.888 -0.801 1.498 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.758 -0.800 0.159 1.00 0.00 H new ATOM 221 N ASP A 143 -2.455 -1.181 -2.529 1.00 0.00 N ATOM 222 CA ASP A 143 -2.253 -1.046 -4.000 1.00 0.00 C ATOM 223 C ASP A 143 -2.162 -2.478 -4.608 1.00 0.00 C ATOM 224 O ASP A 143 -1.069 -3.011 -4.831 1.00 0.00 O ATOM 225 CB ASP A 143 -0.980 -0.201 -4.287 1.00 0.00 C ATOM 226 CG ASP A 143 -1.074 1.277 -3.885 1.00 0.00 C ATOM 227 OD1 ASP A 143 -1.723 2.062 -4.611 1.00 0.00 O ATOM 228 OD2 ASP A 143 -0.496 1.656 -2.843 1.00 0.00 O ATOM 0 H ASP A 143 -1.588 -1.312 -2.008 1.00 0.00 H new ATOM 0 HA ASP A 143 -3.088 -0.521 -4.464 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -0.138 -0.651 -3.761 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -0.758 -0.258 -5.353 1.00 0.00 H new ATOM 233 N ASN A 144 -3.334 -3.103 -4.839 1.00 0.00 N ATOM 234 CA ASN A 144 -3.430 -4.513 -5.292 1.00 0.00 C ATOM 235 C ASN A 144 -4.376 -4.561 -6.511 1.00 0.00 C ATOM 236 O ASN A 144 -5.608 -4.393 -6.353 1.00 0.00 O ATOM 237 CB ASN A 144 -3.894 -5.389 -4.093 1.00 0.00 C ATOM 238 CG ASN A 144 -3.765 -6.908 -4.311 1.00 0.00 C ATOM 239 OD1 ASN A 144 -2.673 -7.471 -4.241 1.00 0.00 O ATOM 240 ND2 ASN A 144 -4.865 -7.598 -4.570 1.00 0.00 N ATOM 241 OXT ASN A 144 -3.881 -4.771 -7.641 1.00 0.00 O ATOM 0 H ASN A 144 -4.240 -2.650 -4.718 1.00 0.00 H new ATOM 0 HA ASN A 144 -2.471 -4.916 -5.616 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -3.313 -5.112 -3.213 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -4.936 -5.155 -3.873 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -4.812 -8.606 -4.714 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -5.765 -7.121 -4.626 1.00 0.00 H new TER 248 ASN A 144