USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 Set 1.1: A 128 SER OG : rot -2:sc= 0.31 USER MOD Set 1.2: A 131 THR OG1 : rot 108:sc= 0.731 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 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 ----------------------------------------------------------------- HETATM 1 C ACE A 127 -1.453 -2.792 10.847 1.00 0.00 C HETATM 2 O ACE A 127 -0.284 -2.678 11.224 1.00 0.00 O HETATM 3 CH3 ACE A 127 -2.608 -2.437 11.783 1.00 0.00 C HETATM 0 H1 ACE A 127 -3.204 -1.640 11.339 1.00 0.00 H new HETATM 0 H2 ACE A 127 -3.234 -3.316 11.938 1.00 0.00 H new HETATM 0 H3 ACE A 127 -2.210 -2.102 12.741 1.00 0.00 H new ATOM 7 N SER A 128 -1.810 -3.215 9.624 1.00 0.00 N ATOM 8 CA SER A 128 -0.820 -3.602 8.581 1.00 0.00 C ATOM 9 C SER A 128 -0.337 -2.385 7.729 1.00 0.00 C ATOM 10 O SER A 128 -0.895 -1.282 7.795 1.00 0.00 O ATOM 11 CB SER A 128 -1.453 -4.725 7.719 1.00 0.00 C ATOM 12 OG SER A 128 -2.552 -4.259 6.941 1.00 0.00 O ATOM 0 H SER A 128 -2.781 -3.301 9.323 1.00 0.00 H new ATOM 0 HA SER A 128 0.087 -3.976 9.057 1.00 0.00 H new ATOM 0 HB2 SER A 128 -0.694 -5.143 7.057 1.00 0.00 H new ATOM 0 HB3 SER A 128 -1.788 -5.533 8.369 1.00 0.00 H new ATOM 0 HG SER A 128 -2.708 -3.310 7.131 1.00 0.00 H new ATOM 18 N CYS A 129 0.717 -2.602 6.916 1.00 0.00 N ATOM 19 CA CYS A 129 1.294 -1.546 6.035 1.00 0.00 C ATOM 20 C CYS A 129 0.351 -1.121 4.866 1.00 0.00 C ATOM 21 O CYS A 129 0.074 0.075 4.734 1.00 0.00 O ATOM 22 CB CYS A 129 2.671 -2.020 5.528 1.00 0.00 C ATOM 23 SG CYS A 129 3.558 -0.633 4.800 1.00 0.00 S ATOM 0 H CYS A 129 1.193 -3.501 6.846 1.00 0.00 H new ATOM 0 HA CYS A 129 1.414 -0.640 6.629 1.00 0.00 H new ATOM 0 HB2 CYS A 129 3.248 -2.441 6.352 1.00 0.00 H new ATOM 0 HB3 CYS A 129 2.545 -2.812 4.790 1.00 0.00 H new ATOM 28 N ALA A 130 -0.152 -2.076 4.051 1.00 0.00 N ATOM 29 CA ALA A 130 -1.147 -1.793 2.989 1.00 0.00 C ATOM 30 C ALA A 130 -2.577 -1.968 3.570 1.00 0.00 C ATOM 31 O ALA A 130 -3.072 -3.089 3.728 1.00 0.00 O ATOM 32 CB ALA A 130 -0.885 -2.721 1.789 1.00 0.00 C ATOM 0 H ALA A 130 0.117 -3.058 4.109 1.00 0.00 H new ATOM 0 HA ALA A 130 -1.057 -0.765 2.637 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -1.614 -2.517 1.005 1.00 0.00 H new ATOM 0 HB2 ALA A 130 0.120 -2.544 1.405 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -0.975 -3.760 2.106 1.00 0.00 H new ATOM 38 N THR A 131 -3.211 -0.832 3.912 1.00 0.00 N ATOM 39 CA THR A 131 -4.561 -0.795 4.544 1.00 0.00 C ATOM 40 C THR A 131 -5.439 0.219 3.748 1.00 0.00 C ATOM 41 O THR A 131 -6.389 -0.204 3.082 1.00 0.00 O ATOM 42 CB THR A 131 -4.427 -0.498 6.074 1.00 0.00 C ATOM 43 OG1 THR A 131 -3.618 -1.494 6.693 1.00 0.00 O ATOM 44 CG2 THR A 131 -5.768 -0.490 6.828 1.00 0.00 C ATOM 0 H THR A 131 -2.809 0.093 3.761 1.00 0.00 H new ATOM 0 HA THR A 131 -5.067 -1.759 4.492 1.00 0.00 H new ATOM 0 HB THR A 131 -3.988 0.498 6.134 1.00 0.00 H new ATOM 0 HG1 THR A 131 -2.751 -1.107 6.936 1.00 0.00 H new ATOM 0 HG21 THR A 131 -5.591 -0.277 7.882 1.00 0.00 H new ATOM 0 HG22 THR A 131 -6.418 0.277 6.407 1.00 0.00 H new ATOM 0 HG23 THR A 131 -6.246 -1.464 6.730 1.00 0.00 H new ATOM 52 N THR A 132 -5.129 1.534 3.807 1.00 0.00 N ATOM 53 CA THR A 132 -5.873 2.590 3.065 1.00 0.00 C ATOM 54 C THR A 132 -5.340 2.632 1.600 1.00 0.00 C ATOM 55 O THR A 132 -4.125 2.653 1.372 1.00 0.00 O ATOM 56 CB THR A 132 -5.705 3.959 3.797 1.00 0.00 C ATOM 57 OG1 THR A 132 -6.113 3.844 5.159 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.535 5.102 3.187 1.00 0.00 C ATOM 0 H THR A 132 -4.358 1.898 4.368 1.00 0.00 H new ATOM 0 HA THR A 132 -6.940 2.371 3.034 1.00 0.00 H new ATOM 0 HB THR A 132 -4.647 4.202 3.695 1.00 0.00 H new ATOM 0 HG1 THR A 132 -6.002 4.708 5.608 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.363 6.018 3.752 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.237 5.254 2.149 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.593 4.845 3.227 1.00 0.00 H new ATOM 66 N VAL A 133 -6.270 2.665 0.621 1.00 0.00 N ATOM 67 CA VAL A 133 -5.931 2.624 -0.834 1.00 0.00 C ATOM 68 C VAL A 133 -5.492 4.057 -1.284 1.00 0.00 C ATOM 69 O VAL A 133 -6.312 4.885 -1.693 1.00 0.00 O ATOM 70 CB VAL A 133 -7.128 2.045 -1.673 1.00 0.00 C ATOM 71 CG1 VAL A 133 -6.811 1.951 -3.187 1.00 0.00 C ATOM 72 CG2 VAL A 133 -7.608 0.642 -1.223 1.00 0.00 C ATOM 0 H VAL A 133 -7.272 2.720 0.806 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.097 1.946 -1.014 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.922 2.768 -1.488 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -7.674 1.545 -3.715 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -6.584 2.945 -3.574 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -5.952 1.298 -3.339 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -8.435 0.320 -1.856 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.786 -0.069 -1.311 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -7.940 0.686 -0.186 1.00 0.00 H new ATOM 82 N ASP A 134 -4.175 4.308 -1.186 1.00 0.00 N ATOM 83 CA ASP A 134 -3.534 5.595 -1.553 1.00 0.00 C ATOM 84 C ASP A 134 -2.024 5.288 -1.731 1.00 0.00 C ATOM 85 O ASP A 134 -1.375 4.735 -0.833 1.00 0.00 O ATOM 86 CB ASP A 134 -3.696 6.709 -0.473 1.00 0.00 C ATOM 87 CG ASP A 134 -5.046 7.434 -0.463 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.914 7.241 0.386 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.168 8.316 -1.507 1.00 0.00 O ATOM 0 H ASP A 134 -3.510 3.614 -0.844 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.012 5.979 -2.454 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.537 6.263 0.509 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.908 7.448 -0.619 1.00 0.00 H new ATOM 95 N ALA A 135 -1.453 5.703 -2.877 1.00 0.00 N ATOM 96 CA ALA A 135 0.010 5.565 -3.144 1.00 0.00 C ATOM 97 C ALA A 135 0.952 6.384 -2.196 1.00 0.00 C ATOM 98 O ALA A 135 2.057 5.915 -1.906 1.00 0.00 O ATOM 99 CB ALA A 135 0.267 5.957 -4.611 1.00 0.00 C ATOM 0 H ALA A 135 -1.973 6.138 -3.639 1.00 0.00 H new ATOM 0 HA ALA A 135 0.263 4.524 -2.942 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.330 5.864 -4.831 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.299 5.297 -5.268 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.049 6.988 -4.773 1.00 0.00 H new ATOM 105 N LYS A 136 0.523 7.569 -1.704 1.00 0.00 N ATOM 106 CA LYS A 136 1.257 8.357 -0.669 1.00 0.00 C ATOM 107 C LYS A 136 1.292 7.641 0.724 1.00 0.00 C ATOM 108 O LYS A 136 2.346 7.625 1.366 1.00 0.00 O ATOM 109 CB LYS A 136 0.638 9.777 -0.509 1.00 0.00 C ATOM 110 CG LYS A 136 0.711 10.740 -1.720 1.00 0.00 C ATOM 111 CD LYS A 136 -0.421 10.572 -2.756 1.00 0.00 C ATOM 112 CE LYS A 136 -0.371 11.634 -3.869 1.00 0.00 C ATOM 113 NZ LYS A 136 -1.463 11.446 -4.842 1.00 0.00 N ATOM 0 H LYS A 136 -0.343 8.012 -2.010 1.00 0.00 H new ATOM 0 HA LYS A 136 2.284 8.443 -1.023 1.00 0.00 H new ATOM 0 HB2 LYS A 136 -0.412 9.656 -0.241 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.129 10.263 0.335 1.00 0.00 H new ATOM 0 HG2 LYS A 136 0.696 11.766 -1.351 1.00 0.00 H new ATOM 0 HG3 LYS A 136 1.667 10.596 -2.223 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.354 9.580 -3.203 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -1.384 10.629 -2.248 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -0.442 12.628 -3.428 1.00 0.00 H new ATOM 0 HE3 LYS A 136 0.589 11.580 -4.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -1.401 12.177 -5.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -1.380 10.506 -5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -2.379 11.522 -4.355 1.00 0.00 H new ATOM 126 N PHE A 137 0.162 7.043 1.166 1.00 0.00 N ATOM 127 CA PHE A 137 0.096 6.186 2.386 1.00 0.00 C ATOM 128 C PHE A 137 1.017 4.919 2.321 1.00 0.00 C ATOM 129 O PHE A 137 1.716 4.636 3.297 1.00 0.00 O ATOM 130 CB PHE A 137 -1.403 5.800 2.596 1.00 0.00 C ATOM 131 CG PHE A 137 -1.733 4.996 3.872 1.00 0.00 C ATOM 132 CD1 PHE A 137 -2.043 5.657 5.066 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.756 3.594 3.842 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.366 4.929 6.210 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.071 2.869 4.988 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.380 3.536 6.170 1.00 0.00 C ATOM 0 H PHE A 137 -0.735 7.138 0.690 1.00 0.00 H new ATOM 0 HA PHE A 137 0.481 6.750 3.236 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.993 6.716 2.607 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.731 5.221 1.733 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -2.032 6.736 5.101 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.528 3.073 2.924 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.606 5.445 7.128 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.076 1.789 4.960 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.631 2.973 7.057 1.00 0.00 H new ATOM 146 N ARG A 138 0.990 4.173 1.198 1.00 0.00 N ATOM 147 CA ARG A 138 1.682 2.870 1.062 1.00 0.00 C ATOM 148 C ARG A 138 3.147 3.040 0.537 1.00 0.00 C ATOM 149 O ARG A 138 3.311 3.558 -0.575 1.00 0.00 O ATOM 150 CB ARG A 138 0.896 1.966 0.081 1.00 0.00 C ATOM 151 CG ARG A 138 -0.515 1.569 0.564 1.00 0.00 C ATOM 152 CD ARG A 138 -1.266 0.691 -0.446 1.00 0.00 C ATOM 153 NE ARG A 138 -2.522 0.190 0.156 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.488 -0.459 -0.514 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.453 -0.699 -1.824 1.00 0.00 N ATOM 156 NH2 ARG A 138 -4.531 -0.883 0.172 1.00 0.00 N ATOM 0 H ARG A 138 0.487 4.456 0.357 1.00 0.00 H new ATOM 0 HA ARG A 138 1.726 2.414 2.051 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.807 2.481 -0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.473 1.059 -0.098 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.433 1.036 1.511 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -1.095 2.471 0.756 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.488 1.265 -1.346 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -0.639 -0.147 -0.749 1.00 0.00 H new ATOM 0 HE ARG A 138 -2.664 0.349 1.153 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.658 -0.383 -2.379 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.221 -1.198 -2.272 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -4.584 -0.714 1.177 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.285 -1.380 -0.302 1.00 0.00 H new ATOM 169 N PRO A 139 4.225 2.585 1.245 1.00 0.00 N ATOM 170 CA PRO A 139 5.620 2.623 0.726 1.00 0.00 C ATOM 171 C PRO A 139 5.877 1.632 -0.450 1.00 0.00 C ATOM 172 O PRO A 139 5.216 0.591 -0.561 1.00 0.00 O ATOM 173 CB PRO A 139 6.471 2.276 1.968 1.00 0.00 C ATOM 174 CG PRO A 139 5.560 2.494 3.176 1.00 0.00 C ATOM 175 CD PRO A 139 4.165 2.160 2.653 1.00 0.00 C ATOM 0 HA PRO A 139 5.862 3.592 0.290 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.822 1.245 1.925 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.355 2.912 2.026 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.839 1.848 4.008 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.615 3.521 3.537 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.945 1.096 2.744 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.390 2.694 3.203 1.00 0.00 H new ATOM 183 N ASN A 140 6.866 1.953 -1.306 1.00 0.00 N ATOM 184 CA ASN A 140 7.205 1.122 -2.497 1.00 0.00 C ATOM 185 C ASN A 140 7.966 -0.160 -2.051 1.00 0.00 C ATOM 186 O ASN A 140 9.105 -0.101 -1.573 1.00 0.00 O ATOM 187 CB ASN A 140 8.045 1.942 -3.516 1.00 0.00 C ATOM 188 CG ASN A 140 7.279 3.066 -4.245 1.00 0.00 C ATOM 189 OD1 ASN A 140 6.468 2.812 -5.135 1.00 0.00 O ATOM 190 ND2 ASN A 140 7.516 4.319 -3.887 1.00 0.00 N ATOM 0 H ASN A 140 7.451 2.782 -1.202 1.00 0.00 H new ATOM 0 HA ASN A 140 6.281 0.822 -2.992 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.893 2.383 -2.992 1.00 0.00 H new ATOM 0 HB3 ASN A 140 8.451 1.258 -4.261 1.00 0.00 H new ATOM 0 HD21 ASN A 140 7.024 5.083 -4.350 1.00 0.00 H new ATOM 0 HD22 ASN A 140 8.190 4.520 -3.148 1.00 0.00 H new ATOM 197 N GLY A 141 7.280 -1.309 -2.184 1.00 0.00 N ATOM 198 CA GLY A 141 7.768 -2.613 -1.677 1.00 0.00 C ATOM 199 C GLY A 141 7.651 -2.774 -0.140 1.00 0.00 C ATOM 200 O GLY A 141 8.648 -3.110 0.505 1.00 0.00 O ATOM 0 H GLY A 141 6.372 -1.364 -2.645 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.206 -3.413 -2.160 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.811 -2.737 -1.967 1.00 0.00 H new ATOM 204 N CYS A 142 6.445 -2.559 0.428 1.00 0.00 N ATOM 205 CA CYS A 142 6.220 -2.646 1.897 1.00 0.00 C ATOM 206 C CYS A 142 5.749 -4.060 2.337 1.00 0.00 C ATOM 207 O CYS A 142 5.052 -4.771 1.603 1.00 0.00 O ATOM 208 CB CYS A 142 5.184 -1.585 2.316 1.00 0.00 C ATOM 209 SG CYS A 142 5.308 -1.281 4.089 1.00 0.00 S ATOM 0 H CYS A 142 5.608 -2.323 -0.105 1.00 0.00 H new ATOM 0 HA CYS A 142 7.171 -2.458 2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 142 5.354 -0.660 1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 142 4.179 -1.925 2.065 1.00 0.00 H new ATOM 214 N THR A 143 6.121 -4.432 3.574 1.00 0.00 N ATOM 215 CA THR A 143 5.748 -5.739 4.183 1.00 0.00 C ATOM 216 C THR A 143 4.411 -5.546 4.962 1.00 0.00 C ATOM 217 O THR A 143 4.360 -4.820 5.961 1.00 0.00 O ATOM 218 CB THR A 143 6.911 -6.246 5.093 1.00 0.00 C ATOM 219 OG1 THR A 143 8.111 -6.358 4.330 1.00 0.00 O ATOM 220 CG2 THR A 143 6.657 -7.631 5.717 1.00 0.00 C ATOM 0 H THR A 143 6.687 -3.844 4.185 1.00 0.00 H new ATOM 0 HA THR A 143 5.592 -6.504 3.422 1.00 0.00 H new ATOM 0 HB THR A 143 6.988 -5.511 5.895 1.00 0.00 H new ATOM 0 HG1 THR A 143 8.837 -6.675 4.907 1.00 0.00 H new ATOM 0 HG21 THR A 143 7.509 -7.914 6.335 1.00 0.00 H new ATOM 0 HG22 THR A 143 5.759 -7.593 6.333 1.00 0.00 H new ATOM 0 HG23 THR A 143 6.523 -8.368 4.925 1.00 0.00 H new ATOM 228 N ASP A 144 3.346 -6.226 4.498 1.00 0.00 N ATOM 229 CA ASP A 144 1.992 -6.142 5.106 1.00 0.00 C ATOM 230 C ASP A 144 1.922 -6.993 6.402 1.00 0.00 C ATOM 231 O ASP A 144 1.758 -6.497 7.516 1.00 0.00 O ATOM 232 CB ASP A 144 0.956 -6.555 4.023 1.00 0.00 C ATOM 233 CG ASP A 144 -0.512 -6.420 4.456 1.00 0.00 C ATOM 234 OD1 ASP A 144 -1.188 -7.364 4.863 1.00 0.00 O ATOM 235 OD2 ASP A 144 -0.969 -5.135 4.345 1.00 0.00 O ATOM 236 OXT ASP A 144 2.063 -8.341 6.171 1.00 0.00 O ATOM 0 H ASP A 144 3.393 -6.850 3.693 1.00 0.00 H new ATOM 0 HA ASP A 144 1.759 -5.125 5.422 1.00 0.00 H new ATOM 0 HB2 ASP A 144 1.116 -5.945 3.134 1.00 0.00 H new ATOM 0 HB3 ASP A 144 1.143 -7.590 3.737 1.00 0.00 H new TER 243 ASP A 144