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 118:sc= 0.253 USER MOD Set 1.2: A 131 THR OG1 : rot -26:sc= 0.235 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 110:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -0.792 -3.862 10.445 1.00 0.00 C HETATM 2 O ACE A 127 0.357 -4.301 10.334 1.00 0.00 O HETATM 3 CH3 ACE A 127 -1.363 -3.529 11.822 1.00 0.00 C HETATM 0 H1 ACE A 127 -1.630 -2.473 11.859 1.00 0.00 H new HETATM 0 H2 ACE A 127 -2.251 -4.135 12.004 1.00 0.00 H new HETATM 0 H3 ACE A 127 -0.616 -3.742 12.587 1.00 0.00 H new ATOM 7 N SER A 128 -1.614 -3.640 9.408 1.00 0.00 N ATOM 8 CA SER A 128 -1.224 -3.899 7.995 1.00 0.00 C ATOM 9 C SER A 128 -0.565 -2.655 7.331 1.00 0.00 C ATOM 10 O SER A 128 -0.831 -1.508 7.712 1.00 0.00 O ATOM 11 CB SER A 128 -2.483 -4.348 7.207 1.00 0.00 C ATOM 12 OG SER A 128 -3.475 -3.326 7.136 1.00 0.00 O ATOM 0 H SER A 128 -2.562 -3.279 9.513 1.00 0.00 H new ATOM 0 HA SER A 128 -0.473 -4.689 7.978 1.00 0.00 H new ATOM 0 HB2 SER A 128 -2.192 -4.638 6.198 1.00 0.00 H new ATOM 0 HB3 SER A 128 -2.909 -5.232 7.682 1.00 0.00 H new ATOM 0 HG SER A 128 -3.623 -3.079 6.199 1.00 0.00 H new ATOM 18 N CYS A 129 0.274 -2.892 6.300 1.00 0.00 N ATOM 19 CA CYS A 129 0.876 -1.790 5.493 1.00 0.00 C ATOM 20 C CYS A 129 -0.175 -1.037 4.612 1.00 0.00 C ATOM 21 O CYS A 129 -0.160 0.197 4.605 1.00 0.00 O ATOM 22 CB CYS A 129 2.066 -2.308 4.658 1.00 0.00 C ATOM 23 SG CYS A 129 3.105 -0.894 4.242 1.00 0.00 S ATOM 0 H CYS A 129 0.553 -3.827 6.002 1.00 0.00 H new ATOM 0 HA CYS A 129 1.256 -1.050 6.197 1.00 0.00 H new ATOM 0 HB2 CYS A 129 2.635 -3.047 5.222 1.00 0.00 H new ATOM 0 HB3 CYS A 129 1.712 -2.801 3.753 1.00 0.00 H new ATOM 28 N ALA A 130 -1.087 -1.757 3.916 1.00 0.00 N ATOM 29 CA ALA A 130 -2.242 -1.141 3.219 1.00 0.00 C ATOM 30 C ALA A 130 -3.477 -1.137 4.162 1.00 0.00 C ATOM 31 O ALA A 130 -4.251 -2.099 4.223 1.00 0.00 O ATOM 32 CB ALA A 130 -2.526 -1.908 1.915 1.00 0.00 C ATOM 0 H ALA A 130 -1.044 -2.772 3.822 1.00 0.00 H new ATOM 0 HA ALA A 130 -2.015 -0.107 2.958 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.375 -1.454 1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.649 -1.866 1.270 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.756 -2.948 2.147 1.00 0.00 H new ATOM 38 N THR A 131 -3.629 -0.025 4.900 1.00 0.00 N ATOM 39 CA THR A 131 -4.812 0.241 5.768 1.00 0.00 C ATOM 40 C THR A 131 -5.687 1.281 4.999 1.00 0.00 C ATOM 41 O THR A 131 -6.778 0.926 4.542 1.00 0.00 O ATOM 42 CB THR A 131 -4.355 0.661 7.201 1.00 0.00 C ATOM 43 OG1 THR A 131 -3.526 -0.352 7.764 1.00 0.00 O ATOM 44 CG2 THR A 131 -5.521 0.872 8.181 1.00 0.00 C ATOM 0 H THR A 131 -2.937 0.724 4.919 1.00 0.00 H new ATOM 0 HA THR A 131 -5.425 -0.641 5.951 1.00 0.00 H new ATOM 0 HB THR A 131 -3.829 1.607 7.072 1.00 0.00 H new ATOM 0 HG1 THR A 131 -3.746 -1.217 7.359 1.00 0.00 H new ATOM 0 HG21 THR A 131 -5.129 1.162 9.156 1.00 0.00 H new ATOM 0 HG22 THR A 131 -6.175 1.658 7.804 1.00 0.00 H new ATOM 0 HG23 THR A 131 -6.087 -0.055 8.278 1.00 0.00 H new ATOM 52 N THR A 132 -5.197 2.529 4.822 1.00 0.00 N ATOM 53 CA THR A 132 -5.827 3.542 3.932 1.00 0.00 C ATOM 54 C THR A 132 -5.250 3.284 2.505 1.00 0.00 C ATOM 55 O THR A 132 -4.035 3.372 2.289 1.00 0.00 O ATOM 56 CB THR A 132 -5.523 4.972 4.471 1.00 0.00 C ATOM 57 OG1 THR A 132 -6.046 5.113 5.790 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.130 6.104 3.626 1.00 0.00 C ATOM 0 H THR A 132 -4.355 2.866 5.289 1.00 0.00 H new ATOM 0 HA THR A 132 -6.914 3.463 3.899 1.00 0.00 H new ATOM 0 HB THR A 132 -4.438 5.066 4.438 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.851 6.013 6.125 1.00 0.00 H new ATOM 0 HG21 THR A 132 -5.872 7.066 4.068 1.00 0.00 H new ATOM 0 HG22 THR A 132 -5.734 6.053 2.612 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.214 5.996 3.598 1.00 0.00 H new ATOM 66 N VAL A 133 -6.136 2.959 1.543 1.00 0.00 N ATOM 67 CA VAL A 133 -5.728 2.558 0.162 1.00 0.00 C ATOM 68 C VAL A 133 -5.513 3.854 -0.685 1.00 0.00 C ATOM 69 O VAL A 133 -6.443 4.384 -1.302 1.00 0.00 O ATOM 70 CB VAL A 133 -6.777 1.553 -0.439 1.00 0.00 C ATOM 71 CG1 VAL A 133 -6.487 1.148 -1.905 1.00 0.00 C ATOM 72 CG2 VAL A 133 -6.906 0.242 0.381 1.00 0.00 C ATOM 0 H VAL A 133 -7.146 2.963 1.688 1.00 0.00 H new ATOM 0 HA VAL A 133 -4.781 2.018 0.162 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.709 2.117 -0.395 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -7.253 0.453 -2.249 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -6.493 2.037 -2.536 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -5.510 0.668 -1.963 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -7.645 -0.408 -0.086 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -5.942 -0.266 0.409 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -7.221 0.478 1.397 1.00 0.00 H new ATOM 82 N ASP A 134 -4.259 4.338 -0.680 1.00 0.00 N ATOM 83 CA ASP A 134 -3.814 5.539 -1.436 1.00 0.00 C ATOM 84 C ASP A 134 -2.282 5.389 -1.665 1.00 0.00 C ATOM 85 O ASP A 134 -1.535 4.995 -0.762 1.00 0.00 O ATOM 86 CB ASP A 134 -4.097 6.871 -0.683 1.00 0.00 C ATOM 87 CG ASP A 134 -5.562 7.325 -0.650 1.00 0.00 C ATOM 88 OD1 ASP A 134 -6.289 7.202 0.333 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.960 7.876 -1.842 1.00 0.00 O ATOM 0 H ASP A 134 -3.508 3.904 -0.144 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.371 5.592 -2.371 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.746 6.767 0.344 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -3.503 7.660 -1.144 1.00 0.00 H new ATOM 95 N ALA A 135 -1.808 5.751 -2.873 1.00 0.00 N ATOM 96 CA ALA A 135 -0.375 5.598 -3.270 1.00 0.00 C ATOM 97 C ALA A 135 0.702 6.286 -2.369 1.00 0.00 C ATOM 98 O ALA A 135 1.753 5.678 -2.146 1.00 0.00 O ATOM 99 CB ALA A 135 -0.237 6.087 -4.725 1.00 0.00 C ATOM 0 H ALA A 135 -2.394 6.156 -3.603 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.153 4.538 -3.144 1.00 0.00 H new ATOM 0 HB1 ALA A 135 0.800 5.988 -5.045 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.876 5.487 -5.373 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.538 7.133 -4.787 1.00 0.00 H new ATOM 105 N LYS A 136 0.455 7.507 -1.841 1.00 0.00 N ATOM 106 CA LYS A 136 1.369 8.168 -0.859 1.00 0.00 C ATOM 107 C LYS A 136 1.433 7.482 0.551 1.00 0.00 C ATOM 108 O LYS A 136 2.489 7.526 1.187 1.00 0.00 O ATOM 109 CB LYS A 136 1.040 9.690 -0.763 1.00 0.00 C ATOM 110 CG LYS A 136 -0.160 10.184 0.087 1.00 0.00 C ATOM 111 CD LYS A 136 -1.558 9.765 -0.414 1.00 0.00 C ATOM 112 CE LYS A 136 -2.736 10.279 0.439 1.00 0.00 C ATOM 113 NZ LYS A 136 -2.844 9.604 1.747 1.00 0.00 N ATOM 0 H LYS A 136 -0.369 8.061 -2.074 1.00 0.00 H new ATOM 0 HA LYS A 136 2.378 8.043 -1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 136 1.931 10.188 -0.382 1.00 0.00 H new ATOM 0 HB3 LYS A 136 0.884 10.050 -1.780 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.035 9.816 1.105 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -0.123 11.272 0.134 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -1.684 10.124 -1.435 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -1.603 8.677 -0.451 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -2.620 11.351 0.599 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -3.665 10.138 -0.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -3.653 9.993 2.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -2.984 8.584 1.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -1.971 9.759 2.291 1.00 0.00 H new ATOM 126 N PHE A 137 0.332 6.853 1.023 1.00 0.00 N ATOM 127 CA PHE A 137 0.291 6.095 2.304 1.00 0.00 C ATOM 128 C PHE A 137 1.215 4.832 2.304 1.00 0.00 C ATOM 129 O PHE A 137 2.019 4.696 3.230 1.00 0.00 O ATOM 130 CB PHE A 137 -1.200 5.747 2.603 1.00 0.00 C ATOM 131 CG PHE A 137 -1.464 5.144 3.998 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.705 5.984 5.091 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.475 3.756 4.185 1.00 0.00 C ATOM 134 CE1 PHE A 137 -1.959 5.443 6.350 1.00 0.00 C ATOM 135 CE2 PHE A 137 -1.723 3.219 5.445 1.00 0.00 C ATOM 136 CZ PHE A 137 -1.968 4.062 6.525 1.00 0.00 C ATOM 0 H PHE A 137 -0.559 6.855 0.527 1.00 0.00 H new ATOM 0 HA PHE A 137 0.694 6.717 3.103 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.797 6.653 2.497 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.551 5.044 1.848 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.694 7.056 4.958 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.290 3.099 3.348 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.149 6.095 7.190 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -1.725 2.148 5.585 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.166 3.644 7.501 1.00 0.00 H new ATOM 146 N ARG A 138 1.099 3.931 1.303 1.00 0.00 N ATOM 147 CA ARG A 138 1.887 2.673 1.256 1.00 0.00 C ATOM 148 C ARG A 138 3.319 2.933 0.668 1.00 0.00 C ATOM 149 O ARG A 138 3.400 3.415 -0.469 1.00 0.00 O ATOM 150 CB ARG A 138 1.207 1.579 0.393 1.00 0.00 C ATOM 151 CG ARG A 138 -0.152 1.028 0.886 1.00 0.00 C ATOM 152 CD ARG A 138 -1.421 1.814 0.485 1.00 0.00 C ATOM 153 NE ARG A 138 -1.664 1.884 -0.980 1.00 0.00 N ATOM 154 CZ ARG A 138 -2.343 0.974 -1.704 1.00 0.00 C ATOM 155 NH1 ARG A 138 -2.865 -0.140 -1.199 1.00 0.00 N ATOM 156 NH2 ARG A 138 -2.496 1.203 -2.995 1.00 0.00 N ATOM 0 H ARG A 138 0.465 4.050 0.513 1.00 0.00 H new ATOM 0 HA ARG A 138 1.952 2.321 2.286 1.00 0.00 H new ATOM 0 HB2 ARG A 138 1.064 1.981 -0.610 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.898 0.741 0.305 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.256 0.008 0.517 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.119 0.972 1.974 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -2.285 1.352 0.962 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.344 2.828 0.877 1.00 0.00 H new ATOM 0 HE ARG A 138 -1.285 2.689 -1.479 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.762 -0.347 -0.206 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -3.368 -0.788 -1.805 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -2.105 2.047 -3.413 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -3.005 0.535 -3.575 1.00 0.00 H new ATOM 169 N PRO A 139 4.455 2.598 1.352 1.00 0.00 N ATOM 170 CA PRO A 139 5.825 2.747 0.785 1.00 0.00 C ATOM 171 C PRO A 139 6.147 1.781 -0.398 1.00 0.00 C ATOM 172 O PRO A 139 5.484 0.752 -0.585 1.00 0.00 O ATOM 173 CB PRO A 139 6.736 2.486 2.005 1.00 0.00 C ATOM 174 CG PRO A 139 5.859 2.701 3.237 1.00 0.00 C ATOM 175 CD PRO A 139 4.478 2.237 2.781 1.00 0.00 C ATOM 0 HA PRO A 139 5.961 3.728 0.329 1.00 0.00 H new ATOM 0 HB2 PRO A 139 7.137 1.473 1.983 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.588 3.166 2.009 1.00 0.00 H new ATOM 0 HG2 PRO A 139 6.215 2.122 4.089 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.849 3.747 3.544 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.345 1.165 2.928 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.683 2.736 3.335 1.00 0.00 H new ATOM 183 N ASN A 140 7.198 2.114 -1.174 1.00 0.00 N ATOM 184 CA ASN A 140 7.635 1.300 -2.342 1.00 0.00 C ATOM 185 C ASN A 140 8.302 -0.023 -1.855 1.00 0.00 C ATOM 186 O ASN A 140 9.360 -0.012 -1.216 1.00 0.00 O ATOM 187 CB ASN A 140 8.583 2.165 -3.219 1.00 0.00 C ATOM 188 CG ASN A 140 8.920 1.559 -4.597 1.00 0.00 C ATOM 189 OD1 ASN A 140 8.088 1.534 -5.504 1.00 0.00 O ATOM 190 ND2 ASN A 140 10.134 1.064 -4.783 1.00 0.00 N ATOM 0 H ASN A 140 7.768 2.945 -1.017 1.00 0.00 H new ATOM 0 HA ASN A 140 6.781 1.008 -2.953 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.125 3.142 -3.370 1.00 0.00 H new ATOM 0 HB3 ASN A 140 9.512 2.329 -2.673 1.00 0.00 H new ATOM 0 HD21 ASN A 140 10.387 0.658 -5.684 1.00 0.00 H new ATOM 0 HD22 ASN A 140 10.817 1.089 -4.026 1.00 0.00 H new ATOM 197 N GLY A 141 7.627 -1.146 -2.150 1.00 0.00 N ATOM 198 CA GLY A 141 8.010 -2.483 -1.640 1.00 0.00 C ATOM 199 C GLY A 141 7.571 -2.729 -0.175 1.00 0.00 C ATOM 200 O GLY A 141 8.419 -3.043 0.664 1.00 0.00 O ATOM 0 H GLY A 141 6.801 -1.158 -2.748 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.567 -3.248 -2.278 1.00 0.00 H new ATOM 0 HA3 GLY A 141 9.092 -2.595 -1.711 1.00 0.00 H new ATOM 204 N CYS A 142 6.258 -2.599 0.110 1.00 0.00 N ATOM 205 CA CYS A 142 5.695 -2.773 1.479 1.00 0.00 C ATOM 206 C CYS A 142 4.547 -3.820 1.490 1.00 0.00 C ATOM 207 O CYS A 142 4.668 -4.835 2.183 1.00 0.00 O ATOM 208 CB CYS A 142 5.243 -1.400 2.018 1.00 0.00 C ATOM 209 SG CYS A 142 4.963 -1.488 3.797 1.00 0.00 S ATOM 0 H CYS A 142 5.556 -2.372 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 142 6.466 -3.166 2.142 1.00 0.00 H new ATOM 0 HB2 CYS A 142 6.001 -0.648 1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 142 4.329 -1.087 1.514 1.00 0.00 H new ATOM 214 N THR A 143 3.451 -3.585 0.734 1.00 0.00 N ATOM 215 CA THR A 143 2.277 -4.498 0.682 1.00 0.00 C ATOM 216 C THR A 143 2.584 -5.640 -0.335 1.00 0.00 C ATOM 217 O THR A 143 2.689 -5.399 -1.543 1.00 0.00 O ATOM 218 CB THR A 143 1.001 -3.683 0.303 1.00 0.00 C ATOM 219 OG1 THR A 143 0.818 -2.603 1.217 1.00 0.00 O ATOM 220 CG2 THR A 143 -0.295 -4.514 0.333 1.00 0.00 C ATOM 0 H THR A 143 3.351 -2.760 0.142 1.00 0.00 H new ATOM 0 HA THR A 143 2.087 -4.954 1.654 1.00 0.00 H new ATOM 0 HB THR A 143 1.173 -3.339 -0.717 1.00 0.00 H new ATOM 0 HG1 THR A 143 0.997 -1.754 0.761 1.00 0.00 H new ATOM 0 HG21 THR A 143 -1.139 -3.881 0.059 1.00 0.00 H new ATOM 0 HG22 THR A 143 -0.215 -5.339 -0.375 1.00 0.00 H new ATOM 0 HG23 THR A 143 -0.450 -4.911 1.336 1.00 0.00 H new ATOM 228 N ASP A 144 2.732 -6.873 0.183 1.00 0.00 N ATOM 229 CA ASP A 144 3.051 -8.066 -0.637 1.00 0.00 C ATOM 230 C ASP A 144 2.232 -9.238 -0.053 1.00 0.00 C ATOM 231 O ASP A 144 2.543 -9.856 0.968 1.00 0.00 O ATOM 232 CB ASP A 144 4.587 -8.304 -0.633 1.00 0.00 C ATOM 233 CG ASP A 144 5.048 -9.421 -1.580 1.00 0.00 C ATOM 234 OD1 ASP A 144 5.258 -10.577 -1.214 1.00 0.00 O ATOM 235 OD2 ASP A 144 5.193 -8.979 -2.871 1.00 0.00 O ATOM 236 OXT ASP A 144 1.116 -9.512 -0.804 1.00 0.00 O ATOM 0 H ASP A 144 2.635 -7.075 1.178 1.00 0.00 H new ATOM 0 HA ASP A 144 2.778 -7.946 -1.686 1.00 0.00 H new ATOM 0 HB2 ASP A 144 5.089 -7.377 -0.910 1.00 0.00 H new ATOM 0 HB3 ASP A 144 4.904 -8.547 0.381 1.00 0.00 H new TER 243 ASP A 144