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 128 SER OG : rot -7:sc= 0.29 USER MOD Set 1.2: A 131 THR OG1 : rot 104:sc= 0.521 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=-0.24) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 128 -1.280 -2.366 9.183 1.00 0.00 N ATOM 8 CA SER A 128 -0.634 -2.965 7.982 1.00 0.00 C ATOM 9 C SER A 128 -0.382 -1.916 6.852 1.00 0.00 C ATOM 10 O SER A 128 -0.898 -0.792 6.881 1.00 0.00 O ATOM 11 CB SER A 128 -1.515 -4.151 7.507 1.00 0.00 C ATOM 12 OG SER A 128 -2.772 -3.723 6.991 1.00 0.00 O ATOM 0 HA SER A 128 0.359 -3.330 8.246 1.00 0.00 H new ATOM 0 HB2 SER A 128 -0.982 -4.711 6.739 1.00 0.00 H new ATOM 0 HB3 SER A 128 -1.681 -4.833 8.341 1.00 0.00 H new ATOM 0 HG SER A 128 -2.876 -2.760 7.139 1.00 0.00 H new ATOM 18 N CYS A 129 0.414 -2.313 5.838 1.00 0.00 N ATOM 19 CA CYS A 129 0.728 -1.457 4.658 1.00 0.00 C ATOM 20 C CYS A 129 -0.526 -1.074 3.814 1.00 0.00 C ATOM 21 O CYS A 129 -0.794 0.122 3.666 1.00 0.00 O ATOM 22 CB CYS A 129 1.798 -2.162 3.800 1.00 0.00 C ATOM 23 SG CYS A 129 2.254 -1.114 2.408 1.00 0.00 S ATOM 0 H CYS A 129 0.859 -3.230 5.807 1.00 0.00 H new ATOM 0 HA CYS A 129 1.116 -0.508 5.028 1.00 0.00 H new ATOM 0 HB2 CYS A 129 2.677 -2.380 4.406 1.00 0.00 H new ATOM 0 HB3 CYS A 129 1.416 -3.117 3.438 1.00 0.00 H new ATOM 28 N ALA A 130 -1.289 -2.062 3.298 1.00 0.00 N ATOM 29 CA ALA A 130 -2.544 -1.807 2.555 1.00 0.00 C ATOM 30 C ALA A 130 -3.734 -1.750 3.550 1.00 0.00 C ATOM 31 O ALA A 130 -4.248 -2.778 4.007 1.00 0.00 O ATOM 32 CB ALA A 130 -2.733 -2.900 1.487 1.00 0.00 C ATOM 0 H ALA A 130 -1.056 -3.051 3.383 1.00 0.00 H new ATOM 0 HA ALA A 130 -2.497 -0.845 2.044 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.656 -2.716 0.937 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.890 -2.883 0.796 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.787 -3.876 1.970 1.00 0.00 H new ATOM 38 N THR A 131 -4.131 -0.514 3.890 1.00 0.00 N ATOM 39 CA THR A 131 -5.264 -0.226 4.812 1.00 0.00 C ATOM 40 C THR A 131 -6.091 0.915 4.140 1.00 0.00 C ATOM 41 O THR A 131 -7.211 0.658 3.687 1.00 0.00 O ATOM 42 CB THR A 131 -4.745 0.080 6.255 1.00 0.00 C ATOM 43 OG1 THR A 131 -3.981 -1.020 6.744 1.00 0.00 O ATOM 44 CG2 THR A 131 -5.867 0.330 7.277 1.00 0.00 C ATOM 0 H THR A 131 -3.677 0.328 3.535 1.00 0.00 H new ATOM 0 HA THR A 131 -5.922 -1.082 4.960 1.00 0.00 H new ATOM 0 HB THR A 131 -4.151 0.989 6.159 1.00 0.00 H new ATOM 0 HG1 THR A 131 -3.027 -0.798 6.708 1.00 0.00 H new ATOM 0 HG21 THR A 131 -5.430 0.535 8.254 1.00 0.00 H new ATOM 0 HG22 THR A 131 -6.464 1.185 6.960 1.00 0.00 H new ATOM 0 HG23 THR A 131 -6.503 -0.553 7.342 1.00 0.00 H new ATOM 52 N THR A 132 -5.540 2.147 4.056 1.00 0.00 N ATOM 53 CA THR A 132 -6.173 3.287 3.339 1.00 0.00 C ATOM 54 C THR A 132 -5.718 3.223 1.846 1.00 0.00 C ATOM 55 O THR A 132 -4.534 3.018 1.550 1.00 0.00 O ATOM 56 CB THR A 132 -5.770 4.629 4.025 1.00 0.00 C ATOM 57 OG1 THR A 132 -6.092 4.593 5.413 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.480 5.865 3.443 1.00 0.00 C ATOM 0 H THR A 132 -4.644 2.383 4.482 1.00 0.00 H new ATOM 0 HA THR A 132 -7.261 3.228 3.377 1.00 0.00 H new ATOM 0 HB THR A 132 -4.699 4.723 3.848 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.832 5.440 5.831 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.147 6.758 3.972 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.238 5.959 2.384 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.558 5.754 3.560 1.00 0.00 H new ATOM 66 N VAL A 133 -6.674 3.429 0.916 1.00 0.00 N ATOM 67 CA VAL A 133 -6.412 3.360 -0.553 1.00 0.00 C ATOM 68 C VAL A 133 -5.814 4.735 -0.999 1.00 0.00 C ATOM 69 O VAL A 133 -6.544 5.675 -1.327 1.00 0.00 O ATOM 70 CB VAL A 133 -7.708 2.953 -1.343 1.00 0.00 C ATOM 71 CG1 VAL A 133 -7.463 2.828 -2.867 1.00 0.00 C ATOM 72 CG2 VAL A 133 -8.357 1.626 -0.872 1.00 0.00 C ATOM 0 H VAL A 133 -7.643 3.646 1.150 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.687 2.579 -0.782 1.00 0.00 H new ATOM 0 HB VAL A 133 -8.392 3.774 -1.128 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -8.392 2.545 -3.363 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -7.119 3.785 -3.260 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -6.706 2.066 -3.053 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -9.245 1.422 -1.471 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -7.644 0.810 -0.991 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -8.639 1.711 0.177 1.00 0.00 H new ATOM 82 N ASP A 134 -4.471 4.814 -0.981 1.00 0.00 N ATOM 83 CA ASP A 134 -3.703 6.040 -1.320 1.00 0.00 C ATOM 84 C ASP A 134 -2.251 5.597 -1.652 1.00 0.00 C ATOM 85 O ASP A 134 -1.610 4.865 -0.886 1.00 0.00 O ATOM 86 CB ASP A 134 -3.672 7.071 -0.150 1.00 0.00 C ATOM 87 CG ASP A 134 -4.885 8.006 -0.032 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.440 8.532 -0.997 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.257 8.208 1.272 1.00 0.00 O ATOM 0 H ASP A 134 -3.877 4.024 -0.729 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.185 6.535 -2.163 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.571 6.522 0.786 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.777 7.684 -0.258 1.00 0.00 H new ATOM 95 N ALA A 135 -1.718 6.099 -2.782 1.00 0.00 N ATOM 96 CA ALA A 135 -0.312 5.834 -3.204 1.00 0.00 C ATOM 97 C ALA A 135 0.786 6.431 -2.264 1.00 0.00 C ATOM 98 O ALA A 135 1.780 5.747 -2.005 1.00 0.00 O ATOM 99 CB ALA A 135 -0.133 6.356 -4.643 1.00 0.00 C ATOM 0 H ALA A 135 -2.236 6.694 -3.428 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.163 4.756 -3.144 1.00 0.00 H new ATOM 0 HB1 ALA A 135 0.890 6.172 -4.972 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.826 5.839 -5.306 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.336 7.427 -4.670 1.00 0.00 H new ATOM 105 N LYS A 136 0.608 7.668 -1.745 1.00 0.00 N ATOM 106 CA LYS A 136 1.504 8.261 -0.707 1.00 0.00 C ATOM 107 C LYS A 136 1.450 7.549 0.690 1.00 0.00 C ATOM 108 O LYS A 136 2.477 7.510 1.375 1.00 0.00 O ATOM 109 CB LYS A 136 1.260 9.795 -0.591 1.00 0.00 C ATOM 110 CG LYS A 136 -0.080 10.336 -0.026 1.00 0.00 C ATOM 111 CD LYS A 136 -1.268 10.349 -1.015 1.00 0.00 C ATOM 112 CE LYS A 136 -2.581 10.919 -0.443 1.00 0.00 C ATOM 113 NZ LYS A 136 -2.542 12.378 -0.224 1.00 0.00 N ATOM 0 H LYS A 136 -0.154 8.285 -2.027 1.00 0.00 H new ATOM 0 HA LYS A 136 2.522 8.088 -1.055 1.00 0.00 H new ATOM 0 HB2 LYS A 136 2.059 10.202 0.029 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.383 10.217 -1.588 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.358 9.734 0.839 1.00 0.00 H new ATOM 0 HG3 LYS A 136 0.082 11.353 0.332 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.986 10.933 -1.891 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -1.449 9.330 -1.356 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -3.398 10.683 -1.125 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -2.802 10.423 0.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -3.454 12.696 0.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -1.783 12.608 0.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -2.361 12.860 -1.128 1.00 0.00 H new ATOM 126 N PHE A 137 0.293 6.979 1.097 1.00 0.00 N ATOM 127 CA PHE A 137 0.176 6.127 2.317 1.00 0.00 C ATOM 128 C PHE A 137 0.994 4.794 2.223 1.00 0.00 C ATOM 129 O PHE A 137 1.680 4.449 3.187 1.00 0.00 O ATOM 130 CB PHE A 137 -1.343 5.864 2.557 1.00 0.00 C ATOM 131 CG PHE A 137 -1.709 5.084 3.837 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.909 5.761 5.046 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.868 3.693 3.798 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.259 5.056 6.196 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.209 2.991 4.950 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.409 3.672 6.147 1.00 0.00 C ATOM 0 H PHE A 137 -0.588 7.092 0.595 1.00 0.00 H new ATOM 0 HA PHE A 137 0.614 6.653 3.165 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.856 6.825 2.584 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.735 5.317 1.699 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.792 6.834 5.088 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.725 3.162 2.868 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.414 5.583 7.126 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.319 1.917 4.915 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.681 3.127 7.039 1.00 0.00 H new ATOM 146 N ARG A 138 0.897 4.065 1.092 1.00 0.00 N ATOM 147 CA ARG A 138 1.530 2.736 0.903 1.00 0.00 C ATOM 148 C ARG A 138 3.003 2.890 0.388 1.00 0.00 C ATOM 149 O ARG A 138 3.175 3.390 -0.731 1.00 0.00 O ATOM 150 CB ARG A 138 0.701 1.918 -0.119 1.00 0.00 C ATOM 151 CG ARG A 138 -0.727 1.547 0.342 1.00 0.00 C ATOM 152 CD ARG A 138 -1.596 0.982 -0.791 1.00 0.00 C ATOM 153 NE ARG A 138 -2.922 0.583 -0.265 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.956 0.173 -1.018 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.933 0.119 -2.348 1.00 0.00 N ATOM 156 NH2 ARG A 138 -5.058 -0.200 -0.396 1.00 0.00 N ATOM 0 H ARG A 138 0.374 4.382 0.276 1.00 0.00 H new ATOM 0 HA ARG A 138 1.555 2.217 1.861 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.630 2.488 -1.045 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.241 1.000 -0.350 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.664 0.813 1.145 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -1.210 2.432 0.756 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.717 1.730 -1.575 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.102 0.122 -1.244 1.00 0.00 H new ATOM 0 HE ARG A 138 -3.060 0.623 0.745 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -3.094 0.399 -2.855 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.755 -0.203 -2.860 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -5.104 -0.171 0.623 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.865 -0.518 -0.934 1.00 0.00 H new ATOM 169 N PRO A 139 4.082 2.467 1.114 1.00 0.00 N ATOM 170 CA PRO A 139 5.485 2.573 0.628 1.00 0.00 C ATOM 171 C PRO A 139 5.846 1.549 -0.491 1.00 0.00 C ATOM 172 O PRO A 139 5.273 0.455 -0.566 1.00 0.00 O ATOM 173 CB PRO A 139 6.325 2.351 1.907 1.00 0.00 C ATOM 174 CG PRO A 139 5.359 2.505 3.082 1.00 0.00 C ATOM 175 CD PRO A 139 4.017 2.040 2.523 1.00 0.00 C ATOM 0 HA PRO A 139 5.670 3.534 0.147 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.782 1.362 1.906 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.136 3.077 1.971 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.668 1.899 3.934 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.311 3.538 3.426 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.894 0.961 2.613 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.180 2.501 3.047 1.00 0.00 H new ATOM 183 N ASN A 140 6.831 1.909 -1.337 1.00 0.00 N ATOM 184 CA ASN A 140 7.293 1.043 -2.460 1.00 0.00 C ATOM 185 C ASN A 140 8.115 -0.169 -1.922 1.00 0.00 C ATOM 186 O ASN A 140 9.182 -0.006 -1.319 1.00 0.00 O ATOM 187 CB ASN A 140 8.064 1.880 -3.524 1.00 0.00 C ATOM 188 CG ASN A 140 9.362 2.612 -3.102 1.00 0.00 C ATOM 189 OD1 ASN A 140 9.325 3.636 -2.420 1.00 0.00 O ATOM 190 ND2 ASN A 140 10.522 2.114 -3.502 1.00 0.00 N ATOM 0 H ASN A 140 7.329 2.796 -1.270 1.00 0.00 H new ATOM 0 HA ASN A 140 6.423 0.626 -2.967 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.315 1.214 -4.349 1.00 0.00 H new ATOM 0 HB3 ASN A 140 7.376 2.629 -3.916 1.00 0.00 H new ATOM 0 HD21 ASN A 140 11.393 2.579 -3.245 1.00 0.00 H new ATOM 0 HD22 ASN A 140 10.545 1.265 -4.067 1.00 0.00 H new ATOM 197 N GLY A 141 7.560 -1.378 -2.114 1.00 0.00 N ATOM 198 CA GLY A 141 8.119 -2.631 -1.547 1.00 0.00 C ATOM 199 C GLY A 141 7.916 -2.781 -0.018 1.00 0.00 C ATOM 200 O GLY A 141 8.892 -3.019 0.699 1.00 0.00 O ATOM 0 H GLY A 141 6.713 -1.521 -2.664 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.657 -3.481 -2.049 1.00 0.00 H new ATOM 0 HA3 GLY A 141 9.186 -2.672 -1.767 1.00 0.00 H new ATOM 204 N CYS A 142 6.662 -2.660 0.463 1.00 0.00 N ATOM 205 CA CYS A 142 6.336 -2.718 1.910 1.00 0.00 C ATOM 206 C CYS A 142 5.805 -4.107 2.363 1.00 0.00 C ATOM 207 O CYS A 142 5.203 -4.858 1.586 1.00 0.00 O ATOM 208 CB CYS A 142 5.284 -1.627 2.186 1.00 0.00 C ATOM 209 SG CYS A 142 3.713 -2.007 1.383 1.00 0.00 S ATOM 0 H CYS A 142 5.847 -2.520 -0.134 1.00 0.00 H new ATOM 0 HA CYS A 142 7.249 -2.552 2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 142 5.131 -1.531 3.261 1.00 0.00 H new ATOM 0 HB3 CYS A 142 5.653 -0.665 1.830 1.00 0.00 H new ATOM 214 N THR A 143 6.005 -4.410 3.660 1.00 0.00 N ATOM 215 CA THR A 143 5.509 -5.661 4.296 1.00 0.00 C ATOM 216 C THR A 143 4.114 -5.360 4.927 1.00 0.00 C ATOM 217 O THR A 143 3.984 -4.485 5.793 1.00 0.00 O ATOM 218 CB THR A 143 6.549 -6.160 5.346 1.00 0.00 C ATOM 219 OG1 THR A 143 7.813 -6.367 4.719 1.00 0.00 O ATOM 220 CG2 THR A 143 6.168 -7.493 6.018 1.00 0.00 C ATOM 0 H THR A 143 6.513 -3.801 4.301 1.00 0.00 H new ATOM 0 HA THR A 143 5.390 -6.462 3.566 1.00 0.00 H new ATOM 0 HB THR A 143 6.580 -5.382 6.109 1.00 0.00 H new ATOM 0 HG1 THR A 143 8.461 -6.679 5.385 1.00 0.00 H new ATOM 0 HG21 THR A 143 6.940 -7.773 6.735 1.00 0.00 H new ATOM 0 HG22 THR A 143 5.216 -7.380 6.536 1.00 0.00 H new ATOM 0 HG23 THR A 143 6.078 -8.270 5.259 1.00 0.00 H new ATOM 228 N ASP A 144 3.086 -6.117 4.497 1.00 0.00 N ATOM 229 CA ASP A 144 1.699 -5.973 5.008 1.00 0.00 C ATOM 230 C ASP A 144 1.550 -6.810 6.303 1.00 0.00 C ATOM 231 O ASP A 144 1.493 -8.041 6.325 1.00 0.00 O ATOM 232 CB ASP A 144 0.716 -6.390 3.880 1.00 0.00 C ATOM 233 CG ASP A 144 -0.765 -6.150 4.213 1.00 0.00 C ATOM 234 OD1 ASP A 144 -1.339 -5.080 4.018 1.00 0.00 O ATOM 235 OD2 ASP A 144 -1.364 -7.258 4.755 1.00 0.00 O ATOM 236 OXT ASP A 144 1.492 -6.019 7.423 1.00 0.00 O ATOM 0 H ASP A 144 3.187 -6.844 3.789 1.00 0.00 H new ATOM 0 HA ASP A 144 1.466 -4.942 5.275 1.00 0.00 H new ATOM 0 HB2 ASP A 144 0.967 -5.839 2.973 1.00 0.00 H new ATOM 0 HB3 ASP A 144 0.860 -7.448 3.661 1.00 0.00 H new