USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 hydrogens (0 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 128 SER OG : rot 102:sc= 0.00181 USER MOD Single : A 131 THR OG1 : rot 180:sc= 0 USER MOD Single : A 132 THR OG1 : rot 153:sc= 0.884 USER MOD Single : A 136 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 128 1.862 -2.251 9.921 1.00 0.00 N ATOM 8 CA SER A 128 2.296 -3.076 8.759 1.00 0.00 C ATOM 9 C SER A 128 2.628 -2.205 7.507 1.00 0.00 C ATOM 10 O SER A 128 2.257 -1.028 7.417 1.00 0.00 O ATOM 11 CB SER A 128 1.192 -4.127 8.469 1.00 0.00 C ATOM 12 OG SER A 128 -0.031 -3.530 8.048 1.00 0.00 O ATOM 0 HA SER A 128 3.226 -3.588 9.005 1.00 0.00 H new ATOM 0 HB2 SER A 128 1.542 -4.814 7.698 1.00 0.00 H new ATOM 0 HB3 SER A 128 1.014 -4.719 9.366 1.00 0.00 H new ATOM 0 HG SER A 128 -0.116 -3.610 7.075 1.00 0.00 H new ATOM 18 N CYS A 129 3.320 -2.818 6.523 1.00 0.00 N ATOM 19 CA CYS A 129 3.687 -2.153 5.238 1.00 0.00 C ATOM 20 C CYS A 129 2.414 -1.789 4.410 1.00 0.00 C ATOM 21 O CYS A 129 2.134 -0.597 4.270 1.00 0.00 O ATOM 22 CB CYS A 129 4.698 -3.052 4.482 1.00 0.00 C ATOM 23 SG CYS A 129 5.623 -2.150 3.213 1.00 0.00 S ATOM 0 H CYS A 129 3.642 -3.783 6.589 1.00 0.00 H new ATOM 0 HA CYS A 129 4.179 -1.199 5.427 1.00 0.00 H new ATOM 0 HB2 CYS A 129 5.398 -3.485 5.197 1.00 0.00 H new ATOM 0 HB3 CYS A 129 4.164 -3.880 4.017 1.00 0.00 H new ATOM 28 N ALA A 130 1.626 -2.778 3.930 1.00 0.00 N ATOM 29 CA ALA A 130 0.331 -2.522 3.248 1.00 0.00 C ATOM 30 C ALA A 130 -0.791 -2.438 4.319 1.00 0.00 C ATOM 31 O ALA A 130 -1.152 -3.445 4.939 1.00 0.00 O ATOM 32 CB ALA A 130 0.060 -3.645 2.229 1.00 0.00 C ATOM 0 H ALA A 130 1.864 -3.767 4.002 1.00 0.00 H new ATOM 0 HA ALA A 130 0.361 -1.577 2.705 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -0.890 -3.460 1.727 1.00 0.00 H new ATOM 0 HB2 ALA A 130 0.862 -3.668 1.491 1.00 0.00 H new ATOM 0 HB3 ALA A 130 0.016 -4.603 2.747 1.00 0.00 H new ATOM 38 N THR A 131 -1.304 -1.215 4.546 1.00 0.00 N ATOM 39 CA THR A 131 -2.302 -0.930 5.620 1.00 0.00 C ATOM 40 C THR A 131 -3.445 0.019 5.128 1.00 0.00 C ATOM 41 O THR A 131 -4.618 -0.329 5.291 1.00 0.00 O ATOM 42 CB THR A 131 -1.561 -0.462 6.917 1.00 0.00 C ATOM 43 OG1 THR A 131 -2.506 -0.342 7.974 1.00 0.00 O ATOM 44 CG2 THR A 131 -0.761 0.856 6.853 1.00 0.00 C ATOM 0 H THR A 131 -1.047 -0.393 3.999 1.00 0.00 H new ATOM 0 HA THR A 131 -2.830 -1.847 5.883 1.00 0.00 H new ATOM 0 HB THR A 131 -0.810 -1.237 7.071 1.00 0.00 H new ATOM 0 HG1 THR A 131 -2.049 -0.051 8.790 1.00 0.00 H new ATOM 0 HG21 THR A 131 -0.303 1.051 7.823 1.00 0.00 H new ATOM 0 HG22 THR A 131 0.017 0.773 6.095 1.00 0.00 H new ATOM 0 HG23 THR A 131 -1.431 1.676 6.596 1.00 0.00 H new ATOM 52 N THR A 132 -3.123 1.191 4.545 1.00 0.00 N ATOM 53 CA THR A 132 -4.128 2.192 4.074 1.00 0.00 C ATOM 54 C THR A 132 -4.543 1.891 2.593 1.00 0.00 C ATOM 55 O THR A 132 -3.857 1.167 1.863 1.00 0.00 O ATOM 56 CB THR A 132 -3.485 3.605 4.287 1.00 0.00 C ATOM 57 OG1 THR A 132 -3.132 3.774 5.659 1.00 0.00 O ATOM 58 CG2 THR A 132 -4.378 4.811 3.945 1.00 0.00 C ATOM 0 H THR A 132 -2.158 1.480 4.383 1.00 0.00 H new ATOM 0 HA THR A 132 -5.060 2.146 4.637 1.00 0.00 H new ATOM 0 HB THR A 132 -2.639 3.605 3.600 1.00 0.00 H new ATOM 0 HG1 THR A 132 -2.384 4.403 5.729 1.00 0.00 H new ATOM 0 HG21 THR A 132 -3.829 5.734 4.131 1.00 0.00 H new ATOM 0 HG22 THR A 132 -4.665 4.765 2.895 1.00 0.00 H new ATOM 0 HG23 THR A 132 -5.273 4.789 4.567 1.00 0.00 H new ATOM 66 N VAL A 133 -5.687 2.451 2.151 1.00 0.00 N ATOM 67 CA VAL A 133 -6.127 2.369 0.722 1.00 0.00 C ATOM 68 C VAL A 133 -5.749 3.740 0.060 1.00 0.00 C ATOM 69 O VAL A 133 -6.607 4.595 -0.179 1.00 0.00 O ATOM 70 CB VAL A 133 -7.644 1.975 0.618 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.132 1.852 -0.847 1.00 0.00 C ATOM 72 CG2 VAL A 133 -7.994 0.643 1.331 1.00 0.00 C ATOM 0 H VAL A 133 -6.329 2.966 2.753 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.621 1.573 0.175 1.00 0.00 H new ATOM 0 HB VAL A 133 -8.153 2.798 1.120 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -9.187 1.578 -0.857 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -8.000 2.807 -1.356 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -7.553 1.085 -1.360 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -9.058 0.437 1.216 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -7.418 -0.169 0.888 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -7.752 0.723 2.391 1.00 0.00 H new ATOM 82 N ASP A 134 -4.441 3.926 -0.215 1.00 0.00 N ATOM 83 CA ASP A 134 -3.872 5.159 -0.823 1.00 0.00 C ATOM 84 C ASP A 134 -2.454 4.765 -1.316 1.00 0.00 C ATOM 85 O ASP A 134 -1.578 4.434 -0.508 1.00 0.00 O ATOM 86 CB ASP A 134 -3.742 6.359 0.165 1.00 0.00 C ATOM 87 CG ASP A 134 -5.024 7.143 0.460 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.654 7.043 1.512 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.379 7.965 -0.579 1.00 0.00 O ATOM 0 H ASP A 134 -3.735 3.216 -0.020 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.542 5.500 -1.612 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.347 5.983 1.109 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -3.003 7.052 -0.236 1.00 0.00 H new ATOM 95 N ALA A 135 -2.220 4.836 -2.640 1.00 0.00 N ATOM 96 CA ALA A 135 -0.902 4.492 -3.255 1.00 0.00 C ATOM 97 C ALA A 135 0.320 5.358 -2.804 1.00 0.00 C ATOM 98 O ALA A 135 1.407 4.805 -2.611 1.00 0.00 O ATOM 99 CB ALA A 135 -1.063 4.554 -4.786 1.00 0.00 C ATOM 0 H ALA A 135 -2.925 5.129 -3.317 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.653 3.492 -2.899 1.00 0.00 H new ATOM 0 HB1 ALA A 135 -0.114 4.307 -5.262 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -1.824 3.840 -5.101 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -1.365 5.559 -5.080 1.00 0.00 H new ATOM 105 N LYS A 136 0.143 6.683 -2.623 1.00 0.00 N ATOM 106 CA LYS A 136 1.197 7.593 -2.081 1.00 0.00 C ATOM 107 C LYS A 136 1.486 7.499 -0.540 1.00 0.00 C ATOM 108 O LYS A 136 2.500 8.046 -0.096 1.00 0.00 O ATOM 109 CB LYS A 136 0.854 9.060 -2.497 1.00 0.00 C ATOM 110 CG LYS A 136 -0.565 9.652 -2.266 1.00 0.00 C ATOM 111 CD LYS A 136 -1.039 9.766 -0.803 1.00 0.00 C ATOM 112 CE LYS A 136 -2.412 10.447 -0.664 1.00 0.00 C ATOM 113 NZ LYS A 136 -2.851 10.483 0.742 1.00 0.00 N ATOM 0 H LYS A 136 -0.730 7.161 -2.845 1.00 0.00 H new ATOM 0 HA LYS A 136 2.132 7.252 -2.526 1.00 0.00 H new ATOM 0 HB2 LYS A 136 1.558 9.711 -1.979 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.065 9.146 -3.563 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.595 10.646 -2.712 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -1.283 9.037 -2.809 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -1.089 8.769 -0.365 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -0.301 10.329 -0.231 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -2.358 11.462 -1.057 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -3.148 9.912 -1.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -3.779 10.948 0.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -2.925 9.512 1.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -2.159 11.015 1.308 1.00 0.00 H new ATOM 126 N PHE A 137 0.638 6.823 0.262 1.00 0.00 N ATOM 127 CA PHE A 137 0.769 6.766 1.743 1.00 0.00 C ATOM 128 C PHE A 137 1.820 5.729 2.251 1.00 0.00 C ATOM 129 O PHE A 137 2.675 6.096 3.061 1.00 0.00 O ATOM 130 CB PHE A 137 -0.658 6.500 2.313 1.00 0.00 C ATOM 131 CG PHE A 137 -0.810 6.721 3.830 1.00 0.00 C ATOM 132 CD1 PHE A 137 -0.526 5.691 4.735 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.254 7.956 4.317 1.00 0.00 C ATOM 134 CE1 PHE A 137 -0.674 5.896 6.104 1.00 0.00 C ATOM 135 CE2 PHE A 137 -1.406 8.157 5.687 1.00 0.00 C ATOM 136 CZ PHE A 137 -1.116 7.128 6.579 1.00 0.00 C ATOM 0 H PHE A 137 -0.161 6.298 -0.094 1.00 0.00 H new ATOM 0 HA PHE A 137 1.162 7.715 2.106 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.365 7.148 1.795 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -0.938 5.472 2.082 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -0.190 4.732 4.369 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.480 8.756 3.628 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.446 5.100 6.797 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -1.749 9.112 6.058 1.00 0.00 H new ATOM 0 HZ PHE A 137 -1.234 7.286 7.641 1.00 0.00 H new ATOM 146 N ARG A 138 1.735 4.455 1.817 1.00 0.00 N ATOM 147 CA ARG A 138 2.545 3.345 2.395 1.00 0.00 C ATOM 148 C ARG A 138 4.039 3.319 1.909 1.00 0.00 C ATOM 149 O ARG A 138 4.316 3.844 0.823 1.00 0.00 O ATOM 150 CB ARG A 138 1.883 1.978 2.058 1.00 0.00 C ATOM 151 CG ARG A 138 0.422 1.794 2.553 1.00 0.00 C ATOM 152 CD ARG A 138 -0.622 1.816 1.423 1.00 0.00 C ATOM 153 NE ARG A 138 -0.734 0.498 0.750 1.00 0.00 N ATOM 154 CZ ARG A 138 -1.472 0.257 -0.350 1.00 0.00 C ATOM 155 NH1 ARG A 138 -2.192 1.181 -0.982 1.00 0.00 N ATOM 156 NH2 ARG A 138 -1.482 -0.971 -0.830 1.00 0.00 N ATOM 0 H ARG A 138 1.112 4.161 1.065 1.00 0.00 H new ATOM 0 HA ARG A 138 2.566 3.522 3.470 1.00 0.00 H new ATOM 0 HB2 ARG A 138 1.900 1.844 0.976 1.00 0.00 H new ATOM 0 HB3 ARG A 138 2.495 1.184 2.487 1.00 0.00 H new ATOM 0 HG2 ARG A 138 0.346 0.847 3.088 1.00 0.00 H new ATOM 0 HG3 ARG A 138 0.188 2.583 3.267 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.592 2.100 1.830 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -0.349 2.576 0.691 1.00 0.00 H new ATOM 0 HE ARG A 138 -0.214 -0.283 1.150 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.206 2.141 -0.637 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -2.729 0.929 -1.812 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -0.941 -1.703 -0.369 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -2.030 -1.189 -1.662 1.00 0.00 H new ATOM 169 N PRO A 139 5.017 2.690 2.638 1.00 0.00 N ATOM 170 CA PRO A 139 6.437 2.582 2.199 1.00 0.00 C ATOM 171 C PRO A 139 6.695 1.937 0.803 1.00 0.00 C ATOM 172 O PRO A 139 5.860 1.194 0.272 1.00 0.00 O ATOM 173 CB PRO A 139 7.072 1.741 3.326 1.00 0.00 C ATOM 174 CG PRO A 139 6.227 2.020 4.564 1.00 0.00 C ATOM 175 CD PRO A 139 4.814 2.163 4.006 1.00 0.00 C ATOM 0 HA PRO A 139 6.859 3.576 2.053 1.00 0.00 H new ATOM 0 HB2 PRO A 139 7.065 0.680 3.076 1.00 0.00 H new ATOM 0 HB3 PRO A 139 8.112 2.023 3.488 1.00 0.00 H new ATOM 0 HG2 PRO A 139 6.293 1.207 5.287 1.00 0.00 H new ATOM 0 HG3 PRO A 139 6.551 2.927 5.075 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.293 1.206 3.991 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.214 2.843 4.610 1.00 0.00 H new ATOM 183 N ASN A 140 7.884 2.222 0.236 1.00 0.00 N ATOM 184 CA ASN A 140 8.284 1.736 -1.114 1.00 0.00 C ATOM 185 C ASN A 140 8.515 0.196 -1.097 1.00 0.00 C ATOM 186 O ASN A 140 9.401 -0.315 -0.403 1.00 0.00 O ATOM 187 CB ASN A 140 9.566 2.470 -1.603 1.00 0.00 C ATOM 188 CG ASN A 140 9.399 3.976 -1.898 1.00 0.00 C ATOM 189 OD1 ASN A 140 9.624 4.824 -1.035 1.00 0.00 O ATOM 190 ND2 ASN A 140 9.003 4.337 -3.110 1.00 0.00 N ATOM 0 H ASN A 140 8.596 2.792 0.692 1.00 0.00 H new ATOM 0 HA ASN A 140 7.473 1.956 -1.809 1.00 0.00 H new ATOM 0 HB2 ASN A 140 10.343 2.350 -0.848 1.00 0.00 H new ATOM 0 HB3 ASN A 140 9.922 1.978 -2.508 1.00 0.00 H new ATOM 0 HD21 ASN A 140 8.882 5.325 -3.334 1.00 0.00 H new ATOM 0 HD22 ASN A 140 8.819 3.627 -3.819 1.00 0.00 H new ATOM 197 N GLY A 141 7.665 -0.514 -1.855 1.00 0.00 N ATOM 198 CA GLY A 141 7.641 -1.994 -1.887 1.00 0.00 C ATOM 199 C GLY A 141 6.732 -2.641 -0.813 1.00 0.00 C ATOM 200 O GLY A 141 7.181 -3.562 -0.125 1.00 0.00 O ATOM 0 H GLY A 141 6.972 -0.082 -2.466 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.307 -2.319 -2.872 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.658 -2.365 -1.757 1.00 0.00 H new ATOM 204 N CYS A 142 5.460 -2.201 -0.708 1.00 0.00 N ATOM 205 CA CYS A 142 4.451 -2.829 0.183 1.00 0.00 C ATOM 206 C CYS A 142 3.640 -3.882 -0.629 1.00 0.00 C ATOM 207 O CYS A 142 3.900 -5.078 -0.464 1.00 0.00 O ATOM 208 CB CYS A 142 3.584 -1.736 0.848 1.00 0.00 C ATOM 209 SG CYS A 142 4.487 -0.880 2.155 1.00 0.00 S ATOM 0 H CYS A 142 5.101 -1.404 -1.234 1.00 0.00 H new ATOM 0 HA CYS A 142 4.928 -3.367 1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 142 3.263 -1.016 0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 142 2.683 -2.187 1.263 1.00 0.00 H new ATOM 214 N THR A 143 2.700 -3.461 -1.506 1.00 0.00 N ATOM 215 CA THR A 143 1.930 -4.385 -2.384 1.00 0.00 C ATOM 216 C THR A 143 2.668 -4.403 -3.755 1.00 0.00 C ATOM 217 O THR A 143 2.547 -3.467 -4.554 1.00 0.00 O ATOM 218 CB THR A 143 0.444 -3.922 -2.470 1.00 0.00 C ATOM 219 OG1 THR A 143 -0.131 -3.913 -1.166 1.00 0.00 O ATOM 220 CG2 THR A 143 -0.444 -4.834 -3.337 1.00 0.00 C ATOM 0 H THR A 143 2.452 -2.479 -1.628 1.00 0.00 H new ATOM 0 HA THR A 143 1.888 -5.402 -1.995 1.00 0.00 H new ATOM 0 HB THR A 143 0.474 -2.933 -2.926 1.00 0.00 H new ATOM 0 HG1 THR A 143 -1.064 -3.620 -1.222 1.00 0.00 H new ATOM 0 HG21 THR A 143 -1.463 -4.446 -3.348 1.00 0.00 H new ATOM 0 HG22 THR A 143 -0.055 -4.860 -4.355 1.00 0.00 H new ATOM 0 HG23 THR A 143 -0.444 -5.842 -2.923 1.00 0.00 H new ATOM 228 N ASP A 144 3.446 -5.475 -3.992 1.00 0.00 N ATOM 229 CA ASP A 144 4.295 -5.614 -5.204 1.00 0.00 C ATOM 230 C ASP A 144 4.315 -7.091 -5.666 1.00 0.00 C ATOM 231 O ASP A 144 3.949 -7.441 -6.787 1.00 0.00 O ATOM 232 CB ASP A 144 5.714 -5.007 -4.984 1.00 0.00 C ATOM 233 CG ASP A 144 6.582 -5.593 -3.852 1.00 0.00 C ATOM 234 OD1 ASP A 144 6.409 -5.334 -2.661 1.00 0.00 O ATOM 235 OD2 ASP A 144 7.555 -6.435 -4.326 1.00 0.00 O ATOM 236 OXT ASP A 144 4.779 -7.960 -4.706 1.00 0.00 O ATOM 0 H ASP A 144 3.508 -6.270 -3.356 1.00 0.00 H new ATOM 0 HA ASP A 144 3.860 -5.032 -6.017 1.00 0.00 H new ATOM 0 HB2 ASP A 144 6.269 -5.107 -5.917 1.00 0.00 H new ATOM 0 HB3 ASP A 144 5.596 -3.940 -4.796 1.00 0.00 H new