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= 0.416 USER MOD Set 1.2: A 131 THR OG1 : rot -170:sc= 0.42 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 -0.120 1.003 10.482 1.00 0.00 C HETATM 2 O ACE A 127 1.019 1.426 10.266 1.00 0.00 O HETATM 3 CH3 ACE A 127 -1.038 1.718 11.473 1.00 0.00 C HETATM 0 H1 ACE A 127 -1.939 2.052 10.959 1.00 0.00 H new HETATM 0 H2 ACE A 127 -1.311 1.033 12.276 1.00 0.00 H new HETATM 0 H3 ACE A 127 -0.519 2.580 11.893 1.00 0.00 H new ATOM 7 N SER A 128 -0.645 -0.078 9.883 1.00 0.00 N ATOM 8 CA SER A 128 0.101 -0.893 8.884 1.00 0.00 C ATOM 9 C SER A 128 0.053 -0.281 7.446 1.00 0.00 C ATOM 10 O SER A 128 -0.677 0.680 7.175 1.00 0.00 O ATOM 11 CB SER A 128 -0.454 -2.342 8.943 1.00 0.00 C ATOM 12 OG SER A 128 -1.805 -2.422 8.498 1.00 0.00 O ATOM 0 H SER A 128 -1.589 -0.417 10.068 1.00 0.00 H new ATOM 0 HA SER A 128 1.162 -0.899 9.136 1.00 0.00 H new ATOM 0 HB2 SER A 128 0.168 -2.992 8.328 1.00 0.00 H new ATOM 0 HB3 SER A 128 -0.388 -2.713 9.966 1.00 0.00 H new ATOM 0 HG SER A 128 -2.129 -1.525 8.272 1.00 0.00 H new ATOM 18 N CYS A 129 0.852 -0.859 6.524 1.00 0.00 N ATOM 19 CA CYS A 129 0.948 -0.403 5.108 1.00 0.00 C ATOM 20 C CYS A 129 -0.405 -0.452 4.337 1.00 0.00 C ATOM 21 O CYS A 129 -0.860 0.608 3.899 1.00 0.00 O ATOM 22 CB CYS A 129 2.054 -1.227 4.414 1.00 0.00 C ATOM 23 SG CYS A 129 2.241 -0.739 2.688 1.00 0.00 S ATOM 0 H CYS A 129 1.452 -1.657 6.734 1.00 0.00 H new ATOM 0 HA CYS A 129 1.211 0.655 5.101 1.00 0.00 H new ATOM 0 HB2 CYS A 129 2.999 -1.088 4.939 1.00 0.00 H new ATOM 0 HB3 CYS A 129 1.811 -2.288 4.471 1.00 0.00 H new ATOM 28 N ALA A 130 -1.058 -1.627 4.201 1.00 0.00 N ATOM 29 CA ALA A 130 -2.388 -1.730 3.548 1.00 0.00 C ATOM 30 C ALA A 130 -3.513 -1.497 4.594 1.00 0.00 C ATOM 31 O ALA A 130 -3.946 -2.419 5.295 1.00 0.00 O ATOM 32 CB ALA A 130 -2.507 -3.098 2.853 1.00 0.00 C ATOM 0 H ALA A 130 -0.689 -2.518 4.533 1.00 0.00 H new ATOM 0 HA ALA A 130 -2.496 -0.958 2.786 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.482 -3.178 2.372 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.723 -3.194 2.102 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.401 -3.892 3.592 1.00 0.00 H new ATOM 38 N THR A 131 -3.951 -0.230 4.698 1.00 0.00 N ATOM 39 CA THR A 131 -5.023 0.206 5.636 1.00 0.00 C ATOM 40 C THR A 131 -5.853 1.296 4.887 1.00 0.00 C ATOM 41 O THR A 131 -6.996 1.025 4.507 1.00 0.00 O ATOM 42 CB THR A 131 -4.431 0.658 7.013 1.00 0.00 C ATOM 43 OG1 THR A 131 -3.680 -0.401 7.598 1.00 0.00 O ATOM 44 CG2 THR A 131 -5.498 1.065 8.044 1.00 0.00 C ATOM 0 H THR A 131 -3.574 0.532 4.134 1.00 0.00 H new ATOM 0 HA THR A 131 -5.690 -0.612 5.907 1.00 0.00 H new ATOM 0 HB THR A 131 -3.815 1.528 6.785 1.00 0.00 H new ATOM 0 HG1 THR A 131 -3.449 -0.167 8.521 1.00 0.00 H new ATOM 0 HG21 THR A 131 -5.011 1.366 8.972 1.00 0.00 H new ATOM 0 HG22 THR A 131 -6.082 1.899 7.654 1.00 0.00 H new ATOM 0 HG23 THR A 131 -6.158 0.219 8.238 1.00 0.00 H new ATOM 52 N THR A 132 -5.285 2.504 4.673 1.00 0.00 N ATOM 53 CA THR A 132 -5.949 3.611 3.932 1.00 0.00 C ATOM 54 C THR A 132 -5.488 3.511 2.447 1.00 0.00 C ATOM 55 O THR A 132 -4.286 3.522 2.159 1.00 0.00 O ATOM 56 CB THR A 132 -5.581 4.979 4.585 1.00 0.00 C ATOM 57 OG1 THR A 132 -5.934 4.975 5.966 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.295 6.184 3.950 1.00 0.00 C ATOM 0 H THR A 132 -4.352 2.744 5.008 1.00 0.00 H new ATOM 0 HA THR A 132 -7.036 3.534 3.973 1.00 0.00 H new ATOM 0 HB THR A 132 -4.508 5.088 4.430 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.697 5.837 6.367 1.00 0.00 H new ATOM 0 HG21 THR A 132 -5.988 7.098 4.458 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.031 6.249 2.895 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.374 6.060 4.047 1.00 0.00 H new ATOM 66 N VAL A 133 -6.461 3.431 1.517 1.00 0.00 N ATOM 67 CA VAL A 133 -6.188 3.225 0.064 1.00 0.00 C ATOM 68 C VAL A 133 -5.747 4.561 -0.622 1.00 0.00 C ATOM 69 O VAL A 133 -6.567 5.362 -1.080 1.00 0.00 O ATOM 70 CB VAL A 133 -7.407 2.487 -0.596 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.768 3.228 -0.591 1.00 0.00 C ATOM 72 CG2 VAL A 133 -7.085 1.997 -2.026 1.00 0.00 C ATOM 0 H VAL A 133 -7.453 3.506 1.740 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.332 2.566 -0.081 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.549 1.641 0.077 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -9.522 2.608 -1.077 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -9.070 3.428 0.437 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -8.671 4.170 -1.130 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -7.957 1.493 -2.443 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.825 2.850 -2.653 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -6.246 1.302 -1.992 1.00 0.00 H new ATOM 82 N ASP A 134 -4.419 4.765 -0.669 1.00 0.00 N ATOM 83 CA ASP A 134 -3.772 5.947 -1.299 1.00 0.00 C ATOM 84 C ASP A 134 -2.319 5.541 -1.672 1.00 0.00 C ATOM 85 O ASP A 134 -1.609 4.894 -0.891 1.00 0.00 O ATOM 86 CB ASP A 134 -3.718 7.189 -0.359 1.00 0.00 C ATOM 87 CG ASP A 134 -5.037 7.948 -0.177 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.729 7.873 0.837 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.351 8.712 -1.273 1.00 0.00 O ATOM 0 H ASP A 134 -3.749 4.109 -0.267 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.363 6.233 -2.169 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.370 6.864 0.621 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.973 7.883 -0.748 1.00 0.00 H new ATOM 95 N ALA A 135 -1.856 5.987 -2.856 1.00 0.00 N ATOM 96 CA ALA A 135 -0.456 5.759 -3.319 1.00 0.00 C ATOM 97 C ALA A 135 0.659 6.393 -2.422 1.00 0.00 C ATOM 98 O ALA A 135 1.684 5.742 -2.200 1.00 0.00 O ATOM 99 CB ALA A 135 -0.337 6.270 -4.768 1.00 0.00 C ATOM 0 H ALA A 135 -2.428 6.511 -3.519 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.277 4.686 -3.250 1.00 0.00 H new ATOM 0 HB1 ALA A 135 0.680 6.113 -5.127 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -1.035 5.725 -5.404 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.572 7.334 -4.799 1.00 0.00 H new ATOM 105 N LYS A 136 0.456 7.622 -1.892 1.00 0.00 N ATOM 106 CA LYS A 136 1.370 8.242 -0.887 1.00 0.00 C ATOM 107 C LYS A 136 1.371 7.571 0.532 1.00 0.00 C ATOM 108 O LYS A 136 2.370 7.704 1.245 1.00 0.00 O ATOM 109 CB LYS A 136 1.115 9.779 -0.803 1.00 0.00 C ATOM 110 CG LYS A 136 -0.317 10.358 -0.635 1.00 0.00 C ATOM 111 CD LYS A 136 -1.116 10.016 0.641 1.00 0.00 C ATOM 112 CE LYS A 136 -0.471 10.469 1.965 1.00 0.00 C ATOM 113 NZ LYS A 136 -1.295 10.076 3.122 1.00 0.00 N ATOM 0 H LYS A 136 -0.337 8.212 -2.142 1.00 0.00 H new ATOM 0 HA LYS A 136 2.378 8.057 -1.258 1.00 0.00 H new ATOM 0 HB2 LYS A 136 1.707 10.153 0.032 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.530 10.219 -1.710 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.242 11.444 -0.696 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -0.907 10.031 -1.491 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -2.104 10.470 0.564 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -1.263 8.937 0.679 1.00 0.00 H new ATOM 0 HE2 LYS A 136 0.523 10.030 2.057 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -0.342 11.551 1.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -0.836 10.394 3.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -2.235 10.515 3.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -1.397 9.041 3.140 1.00 0.00 H new ATOM 126 N PHE A 137 0.300 6.852 0.935 1.00 0.00 N ATOM 127 CA PHE A 137 0.237 6.110 2.224 1.00 0.00 C ATOM 128 C PHE A 137 1.110 4.813 2.213 1.00 0.00 C ATOM 129 O PHE A 137 1.881 4.618 3.156 1.00 0.00 O ATOM 130 CB PHE A 137 -1.263 5.834 2.541 1.00 0.00 C ATOM 131 CG PHE A 137 -1.539 5.260 3.944 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.685 6.116 5.041 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.657 3.878 4.134 1.00 0.00 C ATOM 134 CE1 PHE A 137 -1.944 5.596 6.308 1.00 0.00 C ATOM 135 CE2 PHE A 137 -1.912 3.363 5.401 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.058 4.220 6.487 1.00 0.00 C ATOM 0 H PHE A 137 -0.550 6.767 0.377 1.00 0.00 H new ATOM 0 HA PHE A 137 0.668 6.715 3.021 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.819 6.765 2.430 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.654 5.139 1.798 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.597 7.184 4.906 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.550 3.209 3.293 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.056 6.261 7.152 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -1.997 2.296 5.542 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.260 3.818 7.469 1.00 0.00 H new ATOM 146 N ARG A 138 0.990 3.948 1.181 1.00 0.00 N ATOM 147 CA ARG A 138 1.748 2.675 1.091 1.00 0.00 C ATOM 148 C ARG A 138 3.222 2.928 0.616 1.00 0.00 C ATOM 149 O ARG A 138 3.391 3.462 -0.488 1.00 0.00 O ATOM 150 CB ARG A 138 1.086 1.689 0.088 1.00 0.00 C ATOM 151 CG ARG A 138 -0.225 1.001 0.525 1.00 0.00 C ATOM 152 CD ARG A 138 -1.506 1.853 0.414 1.00 0.00 C ATOM 153 NE ARG A 138 -2.704 1.107 0.872 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.519 0.382 0.081 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.352 0.244 -1.233 1.00 0.00 N ATOM 156 NH2 ARG A 138 -4.546 -0.226 0.644 1.00 0.00 N ATOM 0 H ARG A 138 0.368 4.110 0.389 1.00 0.00 H new ATOM 0 HA ARG A 138 1.745 2.242 2.091 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.889 2.232 -0.837 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.812 0.911 -0.147 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.358 0.101 -0.076 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.115 0.679 1.561 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.393 2.759 1.009 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.646 2.166 -0.621 1.00 0.00 H new ATOM 0 HE ARG A 138 -2.929 1.146 1.866 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.569 0.703 -1.699 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.007 -0.320 -1.774 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -4.703 -0.139 1.648 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.183 -0.783 0.075 1.00 0.00 H new ATOM 169 N PRO A 139 4.302 2.531 1.355 1.00 0.00 N ATOM 170 CA PRO A 139 5.707 2.646 0.877 1.00 0.00 C ATOM 171 C PRO A 139 6.053 1.680 -0.297 1.00 0.00 C ATOM 172 O PRO A 139 5.408 0.639 -0.476 1.00 0.00 O ATOM 173 CB PRO A 139 6.535 2.339 2.144 1.00 0.00 C ATOM 174 CG PRO A 139 5.585 2.554 3.322 1.00 0.00 C ATOM 175 CD PRO A 139 4.230 2.120 2.769 1.00 0.00 C ATOM 0 HA PRO A 139 5.911 3.628 0.451 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.912 1.316 2.127 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.401 2.997 2.215 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.876 1.957 4.187 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.573 3.596 3.643 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.078 1.045 2.870 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.406 2.608 3.290 1.00 0.00 H new ATOM 183 N ASN A 140 7.095 2.025 -1.078 1.00 0.00 N ATOM 184 CA ASN A 140 7.522 1.221 -2.259 1.00 0.00 C ATOM 185 C ASN A 140 8.177 -0.126 -1.817 1.00 0.00 C ATOM 186 O ASN A 140 9.245 -0.152 -1.196 1.00 0.00 O ATOM 187 CB ASN A 140 8.429 2.067 -3.201 1.00 0.00 C ATOM 188 CG ASN A 140 9.790 2.583 -2.675 1.00 0.00 C ATOM 189 OD1 ASN A 140 10.808 1.895 -2.754 1.00 0.00 O ATOM 190 ND2 ASN A 140 9.838 3.795 -2.142 1.00 0.00 N ATOM 0 H ASN A 140 7.664 2.857 -0.918 1.00 0.00 H new ATOM 0 HA ASN A 140 6.640 0.950 -2.839 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.626 1.469 -4.091 1.00 0.00 H new ATOM 0 HB3 ASN A 140 7.851 2.934 -3.522 1.00 0.00 H new ATOM 0 HD21 ASN A 140 10.723 4.164 -1.794 1.00 0.00 H new ATOM 0 HD22 ASN A 140 8.990 4.359 -2.080 1.00 0.00 H new ATOM 197 N GLY A 141 7.472 -1.233 -2.112 1.00 0.00 N ATOM 198 CA GLY A 141 7.859 -2.591 -1.661 1.00 0.00 C ATOM 199 C GLY A 141 7.653 -2.850 -0.147 1.00 0.00 C ATOM 200 O GLY A 141 8.591 -3.307 0.513 1.00 0.00 O ATOM 0 H GLY A 141 6.618 -1.216 -2.669 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.282 -3.325 -2.224 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.909 -2.756 -1.905 1.00 0.00 H new ATOM 204 N CYS A 142 6.441 -2.588 0.387 1.00 0.00 N ATOM 205 CA CYS A 142 6.143 -2.769 1.833 1.00 0.00 C ATOM 206 C CYS A 142 5.627 -4.203 2.171 1.00 0.00 C ATOM 207 O CYS A 142 5.235 -4.980 1.293 1.00 0.00 O ATOM 208 CB CYS A 142 5.148 -1.665 2.251 1.00 0.00 C ATOM 209 SG CYS A 142 3.450 -2.044 1.775 1.00 0.00 S ATOM 0 H CYS A 142 5.649 -2.250 -0.159 1.00 0.00 H new ATOM 0 HA CYS A 142 7.063 -2.672 2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 142 5.196 -1.528 3.331 1.00 0.00 H new ATOM 0 HB3 CYS A 142 5.447 -0.721 1.796 1.00 0.00 H new ATOM 214 N THR A 143 5.629 -4.537 3.477 1.00 0.00 N ATOM 215 CA THR A 143 5.252 -5.891 3.980 1.00 0.00 C ATOM 216 C THR A 143 3.709 -6.152 3.912 1.00 0.00 C ATOM 217 O THR A 143 3.303 -7.091 3.220 1.00 0.00 O ATOM 218 CB THR A 143 5.854 -6.085 5.411 1.00 0.00 C ATOM 219 OG1 THR A 143 7.265 -5.870 5.384 1.00 0.00 O ATOM 220 CG2 THR A 143 5.642 -7.493 5.998 1.00 0.00 C ATOM 0 H THR A 143 5.889 -3.885 4.217 1.00 0.00 H new ATOM 0 HA THR A 143 5.679 -6.649 3.323 1.00 0.00 H new ATOM 0 HB THR A 143 5.328 -5.363 6.035 1.00 0.00 H new ATOM 0 HG1 THR A 143 7.632 -5.992 6.285 1.00 0.00 H new ATOM 0 HG21 THR A 143 6.089 -7.544 6.991 1.00 0.00 H new ATOM 0 HG22 THR A 143 4.574 -7.701 6.069 1.00 0.00 H new ATOM 0 HG23 THR A 143 6.113 -8.232 5.350 1.00 0.00 H new ATOM 228 N ASP A 144 2.865 -5.358 4.610 1.00 0.00 N ATOM 229 CA ASP A 144 1.396 -5.590 4.667 1.00 0.00 C ATOM 230 C ASP A 144 0.688 -5.076 3.383 1.00 0.00 C ATOM 231 O ASP A 144 0.969 -4.026 2.803 1.00 0.00 O ATOM 232 CB ASP A 144 0.853 -4.920 5.960 1.00 0.00 C ATOM 233 CG ASP A 144 -0.601 -5.287 6.301 1.00 0.00 C ATOM 234 OD1 ASP A 144 -0.935 -6.389 6.737 1.00 0.00 O ATOM 235 OD2 ASP A 144 -1.470 -4.253 6.069 1.00 0.00 O ATOM 236 OXT ASP A 144 -0.298 -5.934 2.969 1.00 0.00 O ATOM 0 H ASP A 144 3.174 -4.547 5.145 1.00 0.00 H new ATOM 0 HA ASP A 144 1.184 -6.659 4.705 1.00 0.00 H new ATOM 0 HB2 ASP A 144 1.492 -5.202 6.797 1.00 0.00 H new ATOM 0 HB3 ASP A 144 0.927 -3.838 5.853 1.00 0.00 H new TER 243 ASP A 144