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 Set 1.1: A 131 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 128 SER OG : rot -32:sc= 0.0434 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=-0.18) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 128 2.117 -0.217 7.745 1.00 0.00 N ATOM 8 CA SER A 128 1.388 -1.416 7.248 1.00 0.00 C ATOM 9 C SER A 128 1.072 -1.307 5.726 1.00 0.00 C ATOM 10 O SER A 128 0.903 -0.210 5.179 1.00 0.00 O ATOM 11 CB SER A 128 0.106 -1.609 8.093 1.00 0.00 C ATOM 12 OG SER A 128 -0.772 -0.491 8.007 1.00 0.00 O ATOM 0 HA SER A 128 2.022 -2.295 7.361 1.00 0.00 H new ATOM 0 HB2 SER A 128 -0.416 -2.505 7.757 1.00 0.00 H new ATOM 0 HB3 SER A 128 0.382 -1.772 9.135 1.00 0.00 H new ATOM 0 HG SER A 128 -0.248 0.328 7.888 1.00 0.00 H new ATOM 18 N CYS A 129 0.981 -2.471 5.052 1.00 0.00 N ATOM 19 CA CYS A 129 0.792 -2.533 3.578 1.00 0.00 C ATOM 20 C CYS A 129 -0.674 -2.232 3.152 1.00 0.00 C ATOM 21 O CYS A 129 -0.884 -1.222 2.480 1.00 0.00 O ATOM 22 CB CYS A 129 1.326 -3.875 3.030 1.00 0.00 C ATOM 23 SG CYS A 129 1.716 -3.649 1.285 1.00 0.00 S ATOM 0 H CYS A 129 1.035 -3.385 5.501 1.00 0.00 H new ATOM 0 HA CYS A 129 1.382 -1.737 3.123 1.00 0.00 H new ATOM 0 HB2 CYS A 129 2.213 -4.186 3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 129 0.581 -4.661 3.155 1.00 0.00 H new ATOM 28 N ALA A 130 -1.671 -3.058 3.542 1.00 0.00 N ATOM 29 CA ALA A 130 -3.102 -2.796 3.233 1.00 0.00 C ATOM 30 C ALA A 130 -3.739 -2.012 4.411 1.00 0.00 C ATOM 31 O ALA A 130 -3.965 -2.565 5.494 1.00 0.00 O ATOM 32 CB ALA A 130 -3.822 -4.133 2.982 1.00 0.00 C ATOM 0 H ALA A 130 -1.514 -3.915 4.073 1.00 0.00 H new ATOM 0 HA ALA A 130 -3.196 -2.191 2.331 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -4.871 -3.944 2.755 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -3.355 -4.645 2.141 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -3.750 -4.758 3.872 1.00 0.00 H new ATOM 38 N THR A 131 -3.995 -0.710 4.187 1.00 0.00 N ATOM 39 CA THR A 131 -4.497 0.216 5.243 1.00 0.00 C ATOM 40 C THR A 131 -5.419 1.314 4.623 1.00 0.00 C ATOM 41 O THR A 131 -6.603 1.360 4.972 1.00 0.00 O ATOM 42 CB THR A 131 -3.314 0.735 6.130 1.00 0.00 C ATOM 43 OG1 THR A 131 -3.815 1.638 7.109 1.00 0.00 O ATOM 44 CG2 THR A 131 -2.127 1.426 5.422 1.00 0.00 C ATOM 0 H THR A 131 -3.864 -0.264 3.279 1.00 0.00 H new ATOM 0 HA THR A 131 -5.144 -0.318 5.939 1.00 0.00 H new ATOM 0 HB THR A 131 -2.899 -0.185 6.542 1.00 0.00 H new ATOM 0 HG1 THR A 131 -3.075 1.961 7.665 1.00 0.00 H new ATOM 0 HG21 THR A 131 -1.388 1.730 6.163 1.00 0.00 H new ATOM 0 HG22 THR A 131 -1.669 0.732 4.717 1.00 0.00 H new ATOM 0 HG23 THR A 131 -2.485 2.304 4.885 1.00 0.00 H new ATOM 52 N THR A 132 -4.897 2.191 3.743 1.00 0.00 N ATOM 53 CA THR A 132 -5.670 3.299 3.113 1.00 0.00 C ATOM 54 C THR A 132 -5.289 3.296 1.607 1.00 0.00 C ATOM 55 O THR A 132 -4.100 3.299 1.270 1.00 0.00 O ATOM 56 CB THR A 132 -5.336 4.660 3.800 1.00 0.00 C ATOM 57 OG1 THR A 132 -5.594 4.582 5.199 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.149 5.854 3.266 1.00 0.00 C ATOM 0 H THR A 132 -3.923 2.157 3.443 1.00 0.00 H new ATOM 0 HA THR A 132 -6.745 3.160 3.230 1.00 0.00 H new ATOM 0 HB THR A 132 -4.283 4.833 3.578 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.379 5.441 5.620 1.00 0.00 H new ATOM 0 HG21 THR A 132 -5.856 6.760 3.796 1.00 0.00 H new ATOM 0 HG22 THR A 132 -5.956 5.978 2.201 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.212 5.670 3.423 1.00 0.00 H new ATOM 66 N VAL A 133 -6.302 3.330 0.715 1.00 0.00 N ATOM 67 CA VAL A 133 -6.105 3.254 -0.768 1.00 0.00 C ATOM 68 C VAL A 133 -5.507 4.581 -1.350 1.00 0.00 C ATOM 69 O VAL A 133 -6.212 5.470 -1.835 1.00 0.00 O ATOM 70 CB VAL A 133 -7.431 2.808 -1.489 1.00 0.00 C ATOM 71 CG1 VAL A 133 -7.735 1.307 -1.283 1.00 0.00 C ATOM 72 CG2 VAL A 133 -8.706 3.635 -1.181 1.00 0.00 C ATOM 0 H VAL A 133 -7.281 3.411 0.991 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.361 2.483 -0.970 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.198 3.013 -2.534 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -8.659 1.049 -1.800 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -6.916 0.711 -1.686 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -7.845 1.101 -0.218 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -9.548 3.226 -1.739 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -8.921 3.588 -0.113 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -8.546 4.673 -1.474 1.00 0.00 H new ATOM 82 N ASP A 134 -4.168 4.668 -1.282 1.00 0.00 N ATOM 83 CA ASP A 134 -3.362 5.837 -1.710 1.00 0.00 C ATOM 84 C ASP A 134 -1.906 5.306 -1.804 1.00 0.00 C ATOM 85 O ASP A 134 -1.342 4.823 -0.812 1.00 0.00 O ATOM 86 CB ASP A 134 -3.394 7.032 -0.709 1.00 0.00 C ATOM 87 CG ASP A 134 -4.651 7.908 -0.741 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.548 7.836 0.098 1.00 0.00 O ATOM 89 OD2 ASP A 134 -4.653 8.773 -1.806 1.00 0.00 O ATOM 0 H ASP A 134 -3.594 3.907 -0.918 1.00 0.00 H new ATOM 0 HA ASP A 134 -3.764 6.228 -2.645 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.277 6.637 0.300 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.529 7.666 -0.905 1.00 0.00 H new ATOM 95 N ALA A 135 -1.286 5.435 -2.991 1.00 0.00 N ATOM 96 CA ALA A 135 0.137 5.036 -3.205 1.00 0.00 C ATOM 97 C ALA A 135 1.191 5.850 -2.382 1.00 0.00 C ATOM 98 O ALA A 135 2.168 5.260 -1.913 1.00 0.00 O ATOM 99 CB ALA A 135 0.443 5.131 -4.712 1.00 0.00 C ATOM 0 H ALA A 135 -1.739 5.812 -3.823 1.00 0.00 H new ATOM 0 HA ALA A 135 0.234 4.016 -2.833 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.479 4.844 -4.892 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.220 4.462 -5.261 1.00 0.00 H new ATOM 0 HB3 ALA A 135 0.287 6.155 -5.051 1.00 0.00 H new ATOM 105 N LYS A 136 0.986 7.173 -2.188 1.00 0.00 N ATOM 106 CA LYS A 136 1.821 8.019 -1.283 1.00 0.00 C ATOM 107 C LYS A 136 1.693 7.687 0.243 1.00 0.00 C ATOM 108 O LYS A 136 2.670 7.875 0.974 1.00 0.00 O ATOM 109 CB LYS A 136 1.541 9.521 -1.594 1.00 0.00 C ATOM 110 CG LYS A 136 0.096 10.082 -1.484 1.00 0.00 C ATOM 111 CD LYS A 136 -0.325 10.580 -0.083 1.00 0.00 C ATOM 112 CE LYS A 136 -1.790 11.050 0.025 1.00 0.00 C ATOM 113 NZ LYS A 136 -2.057 12.310 -0.694 1.00 0.00 N ATOM 0 H LYS A 136 0.239 7.691 -2.651 1.00 0.00 H new ATOM 0 HA LYS A 136 2.863 7.784 -1.497 1.00 0.00 H new ATOM 0 HB2 LYS A 136 2.170 10.112 -0.928 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.886 9.711 -2.610 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.008 10.907 -2.189 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -0.601 9.305 -1.797 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.162 9.777 0.636 1.00 0.00 H new ATOM 0 HD3 LYS A 136 0.328 11.404 0.205 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -2.443 10.271 -0.368 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -2.045 11.180 1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -3.058 12.569 -0.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -1.458 13.066 -0.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -1.844 12.185 -1.704 1.00 0.00 H new ATOM 126 N PHE A 137 0.529 7.190 0.716 1.00 0.00 N ATOM 127 CA PHE A 137 0.330 6.747 2.124 1.00 0.00 C ATOM 128 C PHE A 137 1.026 5.376 2.415 1.00 0.00 C ATOM 129 O PHE A 137 1.774 5.271 3.391 1.00 0.00 O ATOM 130 CB PHE A 137 -1.204 6.709 2.399 1.00 0.00 C ATOM 131 CG PHE A 137 -1.602 6.598 3.884 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.668 5.351 4.518 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.935 7.750 4.606 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.058 5.260 5.852 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.328 7.655 5.939 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.390 6.411 6.560 1.00 0.00 C ATOM 0 H PHE A 137 -0.303 7.082 0.136 1.00 0.00 H new ATOM 0 HA PHE A 137 0.805 7.453 2.806 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.654 7.612 1.985 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.633 5.864 1.860 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.415 4.455 3.970 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.887 8.717 4.127 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.103 4.296 6.337 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.585 8.547 6.491 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.696 6.339 7.593 1.00 0.00 H new ATOM 146 N ARG A 138 0.770 4.348 1.581 1.00 0.00 N ATOM 147 CA ARG A 138 1.324 2.981 1.756 1.00 0.00 C ATOM 148 C ARG A 138 2.844 2.890 1.369 1.00 0.00 C ATOM 149 O ARG A 138 3.257 3.608 0.449 1.00 0.00 O ATOM 150 CB ARG A 138 0.530 1.993 0.864 1.00 0.00 C ATOM 151 CG ARG A 138 -0.951 1.791 1.256 1.00 0.00 C ATOM 152 CD ARG A 138 -1.690 0.898 0.246 1.00 0.00 C ATOM 153 NE ARG A 138 -3.016 0.492 0.765 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.985 -0.080 0.028 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.874 -0.341 -1.274 1.00 0.00 N ATOM 156 NH2 ARG A 138 -5.113 -0.398 0.632 1.00 0.00 N ATOM 0 H ARG A 138 0.170 4.439 0.761 1.00 0.00 H new ATOM 0 HA ARG A 138 1.232 2.728 2.812 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.571 2.347 -0.166 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.030 1.025 0.889 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -1.007 1.342 2.248 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -1.447 2.760 1.316 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.813 1.433 -0.696 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.092 0.012 0.034 1.00 0.00 H new ATOM 0 HE ARG A 138 -3.209 0.658 1.753 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -3.015 -0.105 -1.770 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.648 -0.777 -1.775 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -5.229 -0.209 1.628 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.869 -0.833 0.104 1.00 0.00 H new ATOM 169 N PRO A 139 3.699 2.012 1.981 1.00 0.00 N ATOM 170 CA PRO A 139 5.133 1.877 1.606 1.00 0.00 C ATOM 171 C PRO A 139 5.361 1.319 0.169 1.00 0.00 C ATOM 172 O PRO A 139 4.778 0.294 -0.205 1.00 0.00 O ATOM 173 CB PRO A 139 5.695 0.926 2.684 1.00 0.00 C ATOM 174 CG PRO A 139 4.692 0.947 3.836 1.00 0.00 C ATOM 175 CD PRO A 139 3.347 1.187 3.154 1.00 0.00 C ATOM 0 HA PRO A 139 5.630 2.847 1.575 1.00 0.00 H new ATOM 0 HB2 PRO A 139 5.813 -0.083 2.289 1.00 0.00 H new ATOM 0 HB3 PRO A 139 6.679 1.255 3.019 1.00 0.00 H new ATOM 0 HG2 PRO A 139 4.698 0.006 4.387 1.00 0.00 H new ATOM 0 HG3 PRO A 139 4.923 1.736 4.551 1.00 0.00 H new ATOM 0 HD2 PRO A 139 2.874 0.251 2.859 1.00 0.00 H new ATOM 0 HD3 PRO A 139 2.649 1.703 3.813 1.00 0.00 H new ATOM 183 N ASN A 140 6.222 1.992 -0.621 1.00 0.00 N ATOM 184 CA ASN A 140 6.551 1.564 -2.012 1.00 0.00 C ATOM 185 C ASN A 140 7.522 0.346 -1.967 1.00 0.00 C ATOM 186 O ASN A 140 8.675 0.456 -1.533 1.00 0.00 O ATOM 187 CB ASN A 140 7.083 2.758 -2.858 1.00 0.00 C ATOM 188 CG ASN A 140 8.373 3.482 -2.401 1.00 0.00 C ATOM 189 OD1 ASN A 140 8.369 4.246 -1.436 1.00 0.00 O ATOM 190 ND2 ASN A 140 9.488 3.268 -3.083 1.00 0.00 N ATOM 0 H ASN A 140 6.708 2.839 -0.325 1.00 0.00 H new ATOM 0 HA ASN A 140 5.645 1.233 -2.520 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.250 2.395 -3.872 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.289 3.503 -2.913 1.00 0.00 H new ATOM 0 HD21 ASN A 140 10.351 3.738 -2.810 1.00 0.00 H new ATOM 0 HD22 ASN A 140 9.484 2.633 -3.882 1.00 0.00 H new ATOM 197 N GLY A 141 6.996 -0.827 -2.362 1.00 0.00 N ATOM 198 CA GLY A 141 7.670 -2.130 -2.142 1.00 0.00 C ATOM 199 C GLY A 141 7.609 -2.547 -0.652 1.00 0.00 C ATOM 200 O GLY A 141 8.655 -2.639 -0.001 1.00 0.00 O ATOM 0 H GLY A 141 6.098 -0.904 -2.840 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.196 -2.896 -2.756 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.710 -2.063 -2.461 1.00 0.00 H new ATOM 204 N CYS A 142 6.388 -2.780 -0.128 1.00 0.00 N ATOM 205 CA CYS A 142 6.170 -2.994 1.322 1.00 0.00 C ATOM 206 C CYS A 142 6.624 -4.383 1.850 1.00 0.00 C ATOM 207 O CYS A 142 6.381 -5.424 1.231 1.00 0.00 O ATOM 208 CB CYS A 142 4.670 -2.774 1.620 1.00 0.00 C ATOM 209 SG CYS A 142 3.638 -4.122 1.001 1.00 0.00 S ATOM 0 H CYS A 142 5.536 -2.825 -0.686 1.00 0.00 H new ATOM 0 HA CYS A 142 6.798 -2.276 1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 142 4.527 -2.676 2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 142 4.347 -1.836 1.168 1.00 0.00 H new ATOM 214 N THR A 143 7.264 -4.354 3.031 1.00 0.00 N ATOM 215 CA THR A 143 7.641 -5.575 3.801 1.00 0.00 C ATOM 216 C THR A 143 6.513 -5.813 4.857 1.00 0.00 C ATOM 217 O THR A 143 5.785 -6.804 4.740 1.00 0.00 O ATOM 218 CB THR A 143 9.081 -5.422 4.382 1.00 0.00 C ATOM 219 OG1 THR A 143 10.009 -5.201 3.323 1.00 0.00 O ATOM 220 CG2 THR A 143 9.571 -6.660 5.154 1.00 0.00 C ATOM 0 H THR A 143 7.540 -3.485 3.489 1.00 0.00 H new ATOM 0 HA THR A 143 7.701 -6.468 3.179 1.00 0.00 H new ATOM 0 HB THR A 143 9.029 -4.581 5.073 1.00 0.00 H new ATOM 0 HG1 THR A 143 10.911 -5.104 3.693 1.00 0.00 H new ATOM 0 HG21 THR A 143 10.579 -6.480 5.528 1.00 0.00 H new ATOM 0 HG22 THR A 143 8.902 -6.854 5.992 1.00 0.00 H new ATOM 0 HG23 THR A 143 9.580 -7.524 4.489 1.00 0.00 H new ATOM 228 N ASP A 144 6.349 -4.906 5.848 1.00 0.00 N ATOM 229 CA ASP A 144 5.217 -4.937 6.808 1.00 0.00 C ATOM 230 C ASP A 144 3.970 -4.302 6.135 1.00 0.00 C ATOM 231 O ASP A 144 3.994 -3.252 5.490 1.00 0.00 O ATOM 232 CB ASP A 144 5.644 -4.181 8.096 1.00 0.00 C ATOM 233 CG ASP A 144 4.607 -4.222 9.230 1.00 0.00 C ATOM 234 OD1 ASP A 144 3.801 -3.316 9.443 1.00 0.00 O ATOM 235 OD2 ASP A 144 4.685 -5.378 9.964 1.00 0.00 O ATOM 236 OXT ASP A 144 2.837 -5.045 6.347 1.00 0.00 O ATOM 0 H ASP A 144 6.995 -4.133 6.006 1.00 0.00 H new ATOM 0 HA ASP A 144 4.956 -5.958 7.087 1.00 0.00 H new ATOM 0 HB2 ASP A 144 6.579 -4.607 8.460 1.00 0.00 H new ATOM 0 HB3 ASP A 144 5.846 -3.140 7.842 1.00 0.00 H new