USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 241 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 Single : A 1 LYS N :NH3+ -113:sc= 0.0205 (180deg=-0.323) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.663 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -26:sc= 0.272 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.408 X(o=-0.41,f=-0.13) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -46:sc= 0.57 USER MOD Single : A 26 THR OG1 : rot -73:sc= 0.956 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 10.957 -10.989 -5.416 1.00 0.00 N ATOM 2 CA LYS A 1 11.254 -10.012 -4.329 1.00 0.00 C ATOM 3 C LYS A 1 9.947 -9.471 -3.728 1.00 0.00 C ATOM 4 O LYS A 1 8.950 -9.383 -4.415 1.00 0.00 O ATOM 5 CB LYS A 1 12.035 -8.889 -5.010 1.00 0.00 C ATOM 6 CG LYS A 1 13.488 -9.324 -5.212 1.00 0.00 C ATOM 7 CD LYS A 1 14.185 -8.350 -6.164 1.00 0.00 C ATOM 8 CE LYS A 1 15.260 -9.094 -6.960 1.00 0.00 C ATOM 9 NZ LYS A 1 16.331 -8.086 -7.194 1.00 0.00 N ATOM 0 H1 LYS A 1 11.263 -11.939 -5.122 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.934 -10.998 -5.605 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.466 -10.713 -6.280 1.00 0.00 H new ATOM 0 HA LYS A 1 11.816 -10.463 -3.511 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.580 -8.647 -5.971 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.997 -7.985 -4.402 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.008 -9.348 -4.254 1.00 0.00 H new ATOM 0 HG3 LYS A 1 13.523 -10.335 -5.619 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.457 -7.905 -6.843 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.635 -7.533 -5.600 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.640 -9.952 -6.405 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.863 -9.474 -7.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 17.105 -8.521 -7.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.942 -7.284 -7.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.695 -7.748 -6.280 1.00 0.00 H new ATOM 25 N PRO A 2 9.987 -9.119 -2.459 1.00 0.00 N ATOM 26 CA PRO A 2 8.774 -8.583 -1.792 1.00 0.00 C ATOM 27 C PRO A 2 8.480 -7.166 -2.289 1.00 0.00 C ATOM 28 O PRO A 2 9.361 -6.466 -2.751 1.00 0.00 O ATOM 29 CB PRO A 2 9.147 -8.574 -0.312 1.00 0.00 C ATOM 30 CG PRO A 2 10.639 -8.497 -0.290 1.00 0.00 C ATOM 31 CD PRO A 2 11.135 -9.182 -1.536 1.00 0.00 C ATOM 0 HA PRO A 2 7.879 -9.171 -1.993 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.700 -7.723 0.202 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.791 -9.473 0.190 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.971 -7.459 -0.263 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.037 -8.983 0.601 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.008 -8.676 -1.949 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.429 -10.212 -1.335 1.00 0.00 H new ATOM 39 N TYR A 3 7.246 -6.742 -2.199 1.00 0.00 N ATOM 40 CA TYR A 3 6.881 -5.373 -2.666 1.00 0.00 C ATOM 41 C TYR A 3 7.669 -4.309 -1.894 1.00 0.00 C ATOM 42 O TYR A 3 8.423 -4.620 -0.992 1.00 0.00 O ATOM 43 CB TYR A 3 5.386 -5.261 -2.380 1.00 0.00 C ATOM 44 CG TYR A 3 4.807 -4.167 -3.221 1.00 0.00 C ATOM 45 CD1 TYR A 3 4.649 -4.352 -4.595 1.00 0.00 C ATOM 46 CD2 TYR A 3 4.439 -2.964 -2.628 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.112 -3.328 -5.380 1.00 0.00 C ATOM 48 CE2 TYR A 3 3.907 -1.939 -3.404 1.00 0.00 C ATOM 49 CZ TYR A 3 3.739 -2.117 -4.783 1.00 0.00 C ATOM 50 OH TYR A 3 3.211 -1.101 -5.553 1.00 0.00 O ATOM 0 H TYR A 3 6.472 -7.288 -1.820 1.00 0.00 H new ATOM 0 HA TYR A 3 7.113 -5.216 -3.719 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.889 -6.206 -2.599 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.220 -5.051 -1.323 1.00 0.00 H new ATOM 0 HD1 TYR A 3 4.942 -5.286 -5.052 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.566 -2.825 -1.565 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.985 -3.470 -6.443 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.623 -1.005 -2.942 1.00 0.00 H new ATOM 0 HH TYR A 3 3.005 -0.331 -4.982 1.00 0.00 H new ATOM 60 N THR A 4 7.498 -3.054 -2.241 1.00 0.00 N ATOM 61 CA THR A 4 8.227 -1.965 -1.517 1.00 0.00 C ATOM 62 C THR A 4 7.721 -0.590 -1.972 1.00 0.00 C ATOM 63 O THR A 4 8.460 0.204 -2.524 1.00 0.00 O ATOM 64 CB THR A 4 9.731 -2.126 -1.841 1.00 0.00 C ATOM 65 OG1 THR A 4 9.941 -3.152 -2.805 1.00 0.00 O ATOM 66 CG2 THR A 4 10.484 -2.469 -0.556 1.00 0.00 C ATOM 0 H THR A 4 6.886 -2.738 -2.993 1.00 0.00 H new ATOM 0 HA THR A 4 8.058 -2.035 -0.442 1.00 0.00 H new ATOM 0 HB THR A 4 10.101 -1.189 -2.257 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.899 -3.233 -2.993 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.545 -2.584 -0.776 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.349 -1.667 0.170 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.096 -3.401 -0.144 1.00 0.00 H new ATOM 74 N ALA A 5 6.463 -0.297 -1.735 1.00 0.00 N ATOM 75 CA ALA A 5 5.903 1.035 -2.140 1.00 0.00 C ATOM 76 C ALA A 5 6.784 2.171 -1.618 1.00 0.00 C ATOM 77 O ALA A 5 7.239 2.138 -0.489 1.00 0.00 O ATOM 78 CB ALA A 5 4.523 1.122 -1.482 1.00 0.00 C ATOM 0 H ALA A 5 5.799 -0.923 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 5 5.853 1.127 -3.225 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.057 2.074 -1.738 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.897 0.304 -1.839 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.631 1.050 -0.400 1.00 0.00 H new ATOM 84 N ARG A 6 7.023 3.172 -2.423 1.00 0.00 N ATOM 85 CA ARG A 6 7.864 4.310 -1.968 1.00 0.00 C ATOM 86 C ARG A 6 7.083 5.156 -0.958 1.00 0.00 C ATOM 87 O ARG A 6 6.783 6.310 -1.202 1.00 0.00 O ATOM 88 CB ARG A 6 8.179 5.114 -3.231 1.00 0.00 C ATOM 89 CG ARG A 6 9.030 4.261 -4.172 1.00 0.00 C ATOM 90 CD ARG A 6 10.508 4.404 -3.793 1.00 0.00 C ATOM 91 NE ARG A 6 11.090 5.305 -4.835 1.00 0.00 N ATOM 92 CZ ARG A 6 11.410 4.855 -6.033 1.00 0.00 C ATOM 93 NH1 ARG A 6 11.205 3.603 -6.376 1.00 0.00 N ATOM 94 NH2 ARG A 6 11.935 5.674 -6.901 1.00 0.00 N ATOM 0 H ARG A 6 6.670 3.248 -3.377 1.00 0.00 H new ATOM 0 HA ARG A 6 8.778 3.982 -1.472 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.255 5.412 -3.727 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.710 6.029 -2.971 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.726 3.216 -4.108 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.876 4.575 -5.204 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.620 4.830 -2.796 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.009 3.436 -3.784 1.00 0.00 H new ATOM 0 HE ARG A 6 11.243 6.289 -4.615 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.789 2.953 -5.709 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.462 3.281 -7.309 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.094 6.650 -6.650 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.187 5.339 -7.831 1.00 0.00 H new ATOM 108 N ILE A 7 6.752 4.585 0.175 1.00 0.00 N ATOM 109 CA ILE A 7 5.988 5.346 1.203 1.00 0.00 C ATOM 110 C ILE A 7 6.715 5.304 2.549 1.00 0.00 C ATOM 111 O ILE A 7 6.795 6.296 3.250 1.00 0.00 O ATOM 112 CB ILE A 7 4.616 4.663 1.288 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.731 5.421 2.284 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.759 3.211 1.744 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.314 4.837 2.266 1.00 0.00 C ATOM 0 H ILE A 7 6.980 3.624 0.429 1.00 0.00 H new ATOM 0 HA ILE A 7 5.887 6.399 0.941 1.00 0.00 H new ATOM 0 HB ILE A 7 4.161 4.675 0.298 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.152 5.349 3.287 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.702 6.480 2.026 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.774 2.748 1.797 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.379 2.666 1.032 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.226 3.183 2.728 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.688 5.379 2.975 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.894 4.932 1.265 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.351 3.784 2.545 1.00 0.00 H new ATOM 127 N LYS A 8 7.237 4.161 2.917 1.00 0.00 N ATOM 128 CA LYS A 8 7.950 4.050 4.225 1.00 0.00 C ATOM 129 C LYS A 8 8.948 2.879 4.240 1.00 0.00 C ATOM 130 O LYS A 8 9.482 2.542 5.282 1.00 0.00 O ATOM 131 CB LYS A 8 6.832 3.807 5.241 1.00 0.00 C ATOM 132 CG LYS A 8 7.391 3.886 6.668 1.00 0.00 C ATOM 133 CD LYS A 8 7.492 2.480 7.268 1.00 0.00 C ATOM 134 CE LYS A 8 8.554 2.472 8.369 1.00 0.00 C ATOM 135 NZ LYS A 8 8.597 1.064 8.852 1.00 0.00 N ATOM 0 H LYS A 8 7.200 3.302 2.369 1.00 0.00 H new ATOM 0 HA LYS A 8 8.540 4.942 4.438 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.043 4.548 5.109 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.382 2.829 5.072 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.374 4.357 6.657 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.745 4.509 7.287 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.528 2.177 7.676 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.751 1.759 6.492 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.524 2.787 7.984 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.293 3.158 9.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.304 0.978 9.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.662 0.794 9.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.855 0.435 8.065 1.00 0.00 H new ATOM 149 N GLY A 9 9.201 2.243 3.116 1.00 0.00 N ATOM 150 CA GLY A 9 10.146 1.097 3.106 1.00 0.00 C ATOM 151 C GLY A 9 9.538 -0.047 3.913 1.00 0.00 C ATOM 152 O GLY A 9 10.245 -0.905 4.410 1.00 0.00 O ATOM 0 H GLY A 9 8.790 2.474 2.212 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.340 0.776 2.082 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.104 1.394 3.534 1.00 0.00 H new ATOM 156 N ARG A 10 8.229 -0.068 4.052 1.00 0.00 N ATOM 157 CA ARG A 10 7.588 -1.160 4.828 1.00 0.00 C ATOM 158 C ARG A 10 7.817 -2.493 4.111 1.00 0.00 C ATOM 159 O ARG A 10 7.966 -3.514 4.744 1.00 0.00 O ATOM 160 CB ARG A 10 6.086 -0.824 4.887 1.00 0.00 C ATOM 161 CG ARG A 10 5.320 -2.037 5.434 1.00 0.00 C ATOM 162 CD ARG A 10 4.091 -1.575 6.224 1.00 0.00 C ATOM 163 NE ARG A 10 4.486 -1.704 7.660 1.00 0.00 N ATOM 164 CZ ARG A 10 4.637 -2.885 8.228 1.00 0.00 C ATOM 165 NH1 ARG A 10 4.445 -4.000 7.559 1.00 0.00 N ATOM 166 NH2 ARG A 10 4.984 -2.949 9.484 1.00 0.00 N ATOM 0 H ARG A 10 7.589 0.623 3.661 1.00 0.00 H new ATOM 0 HA ARG A 10 8.003 -1.247 5.832 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.920 0.044 5.525 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.720 -0.565 3.894 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.011 -2.682 4.612 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.972 -2.629 6.076 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.827 -0.547 5.978 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.221 -2.191 5.997 1.00 0.00 H new ATOM 0 HE ARG A 10 4.642 -0.861 8.212 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.173 -3.965 6.577 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.569 -4.900 8.022 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.135 -2.092 10.016 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.104 -3.856 9.934 1.00 0.00 H new ATOM 180 N THR A 11 7.821 -2.451 2.792 1.00 0.00 N ATOM 181 CA THR A 11 8.019 -3.662 1.907 1.00 0.00 C ATOM 182 C THR A 11 6.679 -4.331 1.565 1.00 0.00 C ATOM 183 O THR A 11 6.474 -4.794 0.471 1.00 0.00 O ATOM 184 CB THR A 11 9.028 -4.631 2.594 1.00 0.00 C ATOM 185 OG1 THR A 11 9.884 -5.185 1.605 1.00 0.00 O ATOM 186 CG2 THR A 11 8.303 -5.772 3.326 1.00 0.00 C ATOM 0 H THR A 11 7.689 -1.586 2.268 1.00 0.00 H new ATOM 0 HA THR A 11 8.443 -3.356 0.950 1.00 0.00 H new ATOM 0 HB THR A 11 9.601 -4.064 3.328 1.00 0.00 H new ATOM 0 HG1 THR A 11 9.428 -5.180 0.738 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.037 -6.429 3.793 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.649 -5.355 4.092 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.708 -6.342 2.612 1.00 0.00 H new ATOM 194 N PHE A 12 5.778 -4.378 2.494 1.00 0.00 N ATOM 195 CA PHE A 12 4.441 -5.007 2.246 1.00 0.00 C ATOM 196 C PHE A 12 4.552 -6.390 1.601 1.00 0.00 C ATOM 197 O PHE A 12 4.749 -6.524 0.408 1.00 0.00 O ATOM 198 CB PHE A 12 3.730 -4.025 1.322 1.00 0.00 C ATOM 199 CG PHE A 12 3.094 -2.991 2.197 1.00 0.00 C ATOM 200 CD1 PHE A 12 3.833 -1.881 2.599 1.00 0.00 C ATOM 201 CD2 PHE A 12 1.779 -3.163 2.629 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.252 -0.934 3.446 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.195 -2.218 3.472 1.00 0.00 C ATOM 204 CZ PHE A 12 1.933 -1.106 3.884 1.00 0.00 C ATOM 0 H PHE A 12 5.904 -4.003 3.434 1.00 0.00 H new ATOM 0 HA PHE A 12 3.902 -5.180 3.178 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.436 -3.565 0.630 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.979 -4.536 0.719 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.850 -1.753 2.258 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.214 -4.027 2.311 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.819 -0.071 3.762 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.176 -2.346 3.805 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.485 -0.377 4.542 1.00 0.00 H new ATOM 214 N SER A 13 4.394 -7.421 2.390 1.00 0.00 N ATOM 215 CA SER A 13 4.462 -8.811 1.844 1.00 0.00 C ATOM 216 C SER A 13 3.424 -8.995 0.727 1.00 0.00 C ATOM 217 O SER A 13 3.547 -9.885 -0.094 1.00 0.00 O ATOM 218 CB SER A 13 4.140 -9.726 3.027 1.00 0.00 C ATOM 219 OG SER A 13 5.353 -10.129 3.650 1.00 0.00 O ATOM 0 H SER A 13 4.220 -7.360 3.393 1.00 0.00 H new ATOM 0 HA SER A 13 5.438 -9.033 1.413 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.505 -9.204 3.743 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.585 -10.600 2.686 1.00 0.00 H new ATOM 0 HG SER A 13 5.152 -10.714 4.410 1.00 0.00 H new ATOM 225 N ASN A 14 2.405 -8.164 0.690 1.00 0.00 N ATOM 226 CA ASN A 14 1.372 -8.303 -0.374 1.00 0.00 C ATOM 227 C ASN A 14 0.949 -6.940 -0.923 1.00 0.00 C ATOM 228 O ASN A 14 0.877 -5.963 -0.201 1.00 0.00 O ATOM 229 CB ASN A 14 0.191 -8.996 0.300 1.00 0.00 C ATOM 230 CG ASN A 14 0.505 -10.481 0.488 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.187 -11.293 -0.358 1.00 0.00 O ATOM 232 ND2 ASN A 14 1.120 -10.876 1.571 1.00 0.00 N ATOM 0 H ASN A 14 2.250 -7.402 1.350 1.00 0.00 H new ATOM 0 HA ASN A 14 1.753 -8.869 -1.224 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.013 -8.532 1.265 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.707 -8.878 -0.306 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.332 -11.865 1.705 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.388 -10.196 2.282 1.00 0.00 H new ATOM 239 N GLU A 15 0.654 -6.881 -2.198 1.00 0.00 N ATOM 240 CA GLU A 15 0.212 -5.592 -2.810 1.00 0.00 C ATOM 241 C GLU A 15 -1.209 -5.257 -2.348 1.00 0.00 C ATOM 242 O GLU A 15 -1.626 -4.115 -2.385 1.00 0.00 O ATOM 243 CB GLU A 15 0.257 -5.814 -4.325 1.00 0.00 C ATOM 244 CG GLU A 15 -0.153 -4.526 -5.045 1.00 0.00 C ATOM 245 CD GLU A 15 0.300 -4.587 -6.504 1.00 0.00 C ATOM 246 OE1 GLU A 15 -0.245 -5.392 -7.241 1.00 0.00 O ATOM 247 OE2 GLU A 15 1.186 -3.827 -6.861 1.00 0.00 O ATOM 0 H GLU A 15 0.701 -7.671 -2.841 1.00 0.00 H new ATOM 0 HA GLU A 15 0.849 -4.758 -2.516 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.261 -6.109 -4.630 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.413 -6.627 -4.604 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.234 -4.398 -4.995 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.294 -3.663 -4.551 1.00 0.00 H new ATOM 254 N LYS A 16 -1.943 -6.242 -1.898 1.00 0.00 N ATOM 255 CA LYS A 16 -3.325 -5.986 -1.412 1.00 0.00 C ATOM 256 C LYS A 16 -3.239 -5.159 -0.133 1.00 0.00 C ATOM 257 O LYS A 16 -3.983 -4.218 0.069 1.00 0.00 O ATOM 258 CB LYS A 16 -3.929 -7.362 -1.132 1.00 0.00 C ATOM 259 CG LYS A 16 -4.335 -8.021 -2.452 1.00 0.00 C ATOM 260 CD LYS A 16 -5.806 -7.718 -2.744 1.00 0.00 C ATOM 261 CE LYS A 16 -6.444 -8.913 -3.456 1.00 0.00 C ATOM 262 NZ LYS A 16 -7.837 -8.481 -3.757 1.00 0.00 N ATOM 0 H LYS A 16 -1.640 -7.215 -1.847 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.935 -5.438 -2.130 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.207 -7.988 -0.608 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.797 -7.264 -0.480 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.709 -7.650 -3.263 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.179 -9.098 -2.396 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.336 -7.510 -1.815 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.888 -6.826 -3.365 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.903 -9.165 -4.368 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.434 -9.801 -2.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.340 -9.248 -4.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.330 -8.255 -2.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.815 -7.638 -4.366 1.00 0.00 H new ATOM 276 N GLU A 17 -2.301 -5.494 0.715 1.00 0.00 N ATOM 277 CA GLU A 17 -2.111 -4.720 1.975 1.00 0.00 C ATOM 278 C GLU A 17 -1.623 -3.331 1.609 1.00 0.00 C ATOM 279 O GLU A 17 -2.185 -2.327 2.004 1.00 0.00 O ATOM 280 CB GLU A 17 -1.013 -5.455 2.743 1.00 0.00 C ATOM 281 CG GLU A 17 -1.645 -6.380 3.785 1.00 0.00 C ATOM 282 CD GLU A 17 -2.434 -7.485 3.079 1.00 0.00 C ATOM 283 OE1 GLU A 17 -2.010 -7.902 2.014 1.00 0.00 O ATOM 284 OE2 GLU A 17 -3.450 -7.896 3.616 1.00 0.00 O ATOM 0 H GLU A 17 -1.656 -6.274 0.587 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.026 -4.635 2.561 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.398 -6.034 2.054 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.354 -4.737 3.231 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.871 -6.818 4.415 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.304 -5.810 4.440 1.00 0.00 H new ATOM 291 N LEU A 18 -0.569 -3.282 0.839 1.00 0.00 N ATOM 292 CA LEU A 18 -0.007 -1.976 0.409 1.00 0.00 C ATOM 293 C LEU A 18 -1.061 -1.197 -0.370 1.00 0.00 C ATOM 294 O LEU A 18 -1.145 0.007 -0.277 1.00 0.00 O ATOM 295 CB LEU A 18 1.190 -2.328 -0.482 1.00 0.00 C ATOM 296 CG LEU A 18 1.928 -1.073 -0.993 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.261 -0.602 -2.283 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.931 0.080 0.037 1.00 0.00 C ATOM 0 H LEU A 18 -0.071 -4.100 0.488 1.00 0.00 H new ATOM 0 HA LEU A 18 0.295 -1.350 1.249 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.886 -2.953 0.078 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.846 -2.916 -1.333 1.00 0.00 H new ATOM 0 HG LEU A 18 2.968 -1.347 -1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.774 0.285 -2.655 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.316 -1.393 -3.031 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.216 -0.361 -2.086 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.464 0.936 -0.377 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.904 0.367 0.265 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.427 -0.249 0.950 1.00 0.00 H new ATOM 310 N ARG A 19 -1.896 -1.885 -1.109 1.00 0.00 N ATOM 311 CA ARG A 19 -2.983 -1.186 -1.867 1.00 0.00 C ATOM 312 C ARG A 19 -3.822 -0.385 -0.870 1.00 0.00 C ATOM 313 O ARG A 19 -4.078 0.791 -1.046 1.00 0.00 O ATOM 314 CB ARG A 19 -3.815 -2.301 -2.490 1.00 0.00 C ATOM 315 CG ARG A 19 -3.324 -2.573 -3.908 1.00 0.00 C ATOM 316 CD ARG A 19 -3.911 -1.521 -4.843 1.00 0.00 C ATOM 317 NE ARG A 19 -2.862 -1.290 -5.885 1.00 0.00 N ATOM 318 CZ ARG A 19 -2.880 -0.217 -6.653 1.00 0.00 C ATOM 319 NH1 ARG A 19 -3.817 0.696 -6.538 1.00 0.00 N ATOM 320 NH2 ARG A 19 -1.945 -0.061 -7.551 1.00 0.00 N ATOM 0 H ARG A 19 -1.873 -2.899 -1.221 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.608 -0.501 -2.628 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.738 -3.206 -1.888 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.867 -2.018 -2.507 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.235 -2.543 -3.942 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.625 -3.571 -4.227 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.841 -1.869 -5.292 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.141 -0.601 -4.305 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.117 -1.977 -6.004 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.554 0.585 -5.842 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.807 1.516 -7.145 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.213 -0.764 -7.652 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.947 0.764 -8.151 1.00 0.00 H new ATOM 334 N ASP A 20 -4.204 -1.027 0.202 1.00 0.00 N ATOM 335 CA ASP A 20 -4.984 -0.335 1.269 1.00 0.00 C ATOM 336 C ASP A 20 -4.098 0.747 1.888 1.00 0.00 C ATOM 337 O ASP A 20 -4.522 1.872 2.071 1.00 0.00 O ATOM 338 CB ASP A 20 -5.329 -1.428 2.292 1.00 0.00 C ATOM 339 CG ASP A 20 -6.044 -0.809 3.499 1.00 0.00 C ATOM 340 OD1 ASP A 20 -5.413 -0.040 4.205 1.00 0.00 O ATOM 341 OD2 ASP A 20 -7.208 -1.116 3.695 1.00 0.00 O ATOM 0 H ASP A 20 -4.007 -2.011 0.385 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.890 0.148 0.902 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.965 -2.183 1.830 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.420 -1.933 2.617 1.00 0.00 H new ATOM 346 N PHE A 21 -2.855 0.424 2.175 1.00 0.00 N ATOM 347 CA PHE A 21 -1.932 1.456 2.739 1.00 0.00 C ATOM 348 C PHE A 21 -1.806 2.606 1.727 1.00 0.00 C ATOM 349 O PHE A 21 -1.580 3.746 2.084 1.00 0.00 O ATOM 350 CB PHE A 21 -0.583 0.748 2.954 1.00 0.00 C ATOM 351 CG PHE A 21 0.313 1.612 3.828 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.186 2.195 5.004 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.651 1.824 3.462 1.00 0.00 C ATOM 354 CE1 PHE A 21 0.647 2.987 5.804 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.482 2.615 4.266 1.00 0.00 C ATOM 356 CZ PHE A 21 1.979 3.197 5.434 1.00 0.00 C ATOM 0 H PHE A 21 -2.447 -0.501 2.043 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.290 1.878 3.678 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.741 -0.222 3.425 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.101 0.562 1.994 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.214 2.032 5.292 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.041 1.377 2.559 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.260 3.436 6.707 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.512 2.775 3.984 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.620 3.809 6.051 1.00 0.00 H new ATOM 366 N LEU A 22 -1.988 2.303 0.465 1.00 0.00 N ATOM 367 CA LEU A 22 -1.929 3.352 -0.594 1.00 0.00 C ATOM 368 C LEU A 22 -3.202 4.211 -0.519 1.00 0.00 C ATOM 369 O LEU A 22 -3.211 5.354 -0.929 1.00 0.00 O ATOM 370 CB LEU A 22 -1.869 2.578 -1.922 1.00 0.00 C ATOM 371 CG LEU A 22 -0.609 2.942 -2.723 1.00 0.00 C ATOM 372 CD1 LEU A 22 0.665 2.687 -1.893 1.00 0.00 C ATOM 373 CD2 LEU A 22 -0.578 2.070 -3.983 1.00 0.00 C ATOM 0 H LEU A 22 -2.177 1.361 0.122 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.074 4.020 -0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.879 1.507 -1.722 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.756 2.799 -2.515 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.638 4.000 -2.982 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.543 2.953 -2.483 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.638 3.295 -0.989 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.717 1.633 -1.620 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.309 2.310 -4.570 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.551 1.018 -3.697 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.470 2.261 -4.579 1.00 0.00 H new ATOM 385 N GLU A 23 -4.277 3.670 0.021 1.00 0.00 N ATOM 386 CA GLU A 23 -5.541 4.467 0.145 1.00 0.00 C ATOM 387 C GLU A 23 -5.273 5.685 1.023 1.00 0.00 C ATOM 388 O GLU A 23 -5.825 6.749 0.813 1.00 0.00 O ATOM 389 CB GLU A 23 -6.560 3.529 0.799 1.00 0.00 C ATOM 390 CG GLU A 23 -7.947 4.183 0.793 1.00 0.00 C ATOM 391 CD GLU A 23 -8.269 4.729 2.187 1.00 0.00 C ATOM 392 OE1 GLU A 23 -7.609 5.669 2.599 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.167 4.196 2.816 1.00 0.00 O ATOM 0 H GLU A 23 -4.330 2.716 0.378 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.910 4.827 -0.815 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.593 2.581 0.262 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.258 3.305 1.822 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.975 4.990 0.061 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.701 3.455 0.494 1.00 0.00 H new ATOM 400 N THR A 24 -4.384 5.544 1.972 1.00 0.00 N ATOM 401 CA THR A 24 -4.018 6.704 2.837 1.00 0.00 C ATOM 402 C THR A 24 -2.744 7.334 2.266 1.00 0.00 C ATOM 403 O THR A 24 -1.801 7.639 2.968 1.00 0.00 O ATOM 404 CB THR A 24 -3.784 6.134 4.243 1.00 0.00 C ATOM 405 OG1 THR A 24 -3.391 7.183 5.116 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.686 5.067 4.207 1.00 0.00 C ATOM 0 H THR A 24 -3.895 4.674 2.185 1.00 0.00 H new ATOM 0 HA THR A 24 -4.789 7.473 2.875 1.00 0.00 H new ATOM 0 HB THR A 24 -4.708 5.680 4.600 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.706 7.731 4.681 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.530 4.671 5.211 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.986 4.258 3.541 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.759 5.511 3.844 1.00 0.00 H new ATOM 414 N PHE A 25 -2.732 7.504 0.974 1.00 0.00 N ATOM 415 CA PHE A 25 -1.563 8.085 0.263 1.00 0.00 C ATOM 416 C PHE A 25 -2.056 9.156 -0.723 1.00 0.00 C ATOM 417 O PHE A 25 -1.369 9.512 -1.656 1.00 0.00 O ATOM 418 CB PHE A 25 -1.008 6.889 -0.506 1.00 0.00 C ATOM 419 CG PHE A 25 0.482 6.974 -0.764 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.146 8.199 -0.922 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.187 5.779 -0.898 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.516 8.213 -1.217 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.544 5.788 -1.186 1.00 0.00 C ATOM 424 CZ PHE A 25 3.216 7.005 -1.353 1.00 0.00 C ATOM 0 H PHE A 25 -3.511 7.255 0.364 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.831 8.555 0.920 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.220 5.978 0.053 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.530 6.807 -1.460 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.604 9.127 -0.817 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.672 4.837 -0.776 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.033 9.153 -1.340 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.082 4.856 -1.281 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.271 7.014 -1.586 1.00 0.00 H new ATOM 434 N THR A 26 -3.262 9.652 -0.535 1.00 0.00 N ATOM 435 CA THR A 26 -3.828 10.687 -1.467 1.00 0.00 C ATOM 436 C THR A 26 -3.962 10.082 -2.866 1.00 0.00 C ATOM 437 O THR A 26 -3.775 10.753 -3.865 1.00 0.00 O ATOM 438 CB THR A 26 -2.863 11.909 -1.478 1.00 0.00 C ATOM 439 OG1 THR A 26 -1.880 11.752 -2.495 1.00 0.00 O ATOM 440 CG2 THR A 26 -2.161 12.080 -0.121 1.00 0.00 C ATOM 0 H THR A 26 -3.881 9.382 0.229 1.00 0.00 H new ATOM 0 HA THR A 26 -4.815 11.012 -1.139 1.00 0.00 H new ATOM 0 HB THR A 26 -3.461 12.798 -1.677 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.235 11.066 -2.224 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.495 12.942 -0.162 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.908 12.236 0.658 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.582 11.184 0.105 1.00 0.00 H new ATOM 448 N GLY A 27 -4.282 8.816 -2.938 1.00 0.00 N ATOM 449 CA GLY A 27 -4.431 8.148 -4.264 1.00 0.00 C ATOM 450 C GLY A 27 -5.883 7.714 -4.462 1.00 0.00 C ATOM 451 O GLY A 27 -6.412 7.774 -5.557 1.00 0.00 O ATOM 0 H GLY A 27 -4.447 8.214 -2.131 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.133 8.830 -5.061 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.771 7.282 -4.322 1.00 0.00 H new ATOM 455 N ARG A 28 -6.531 7.278 -3.412 1.00 0.00 N ATOM 456 CA ARG A 28 -7.956 6.836 -3.534 1.00 0.00 C ATOM 457 C ARG A 28 -8.859 8.035 -3.839 1.00 0.00 C ATOM 458 O ARG A 28 -9.992 7.813 -4.230 1.00 0.00 O ATOM 459 CB ARG A 28 -8.313 6.230 -2.174 1.00 0.00 C ATOM 460 CG ARG A 28 -9.658 5.497 -2.269 1.00 0.00 C ATOM 461 CD ARG A 28 -10.528 5.844 -1.055 1.00 0.00 C ATOM 462 NE ARG A 28 -11.531 6.835 -1.559 1.00 0.00 N ATOM 463 CZ ARG A 28 -12.529 7.248 -0.803 1.00 0.00 C ATOM 464 NH1 ARG A 28 -12.691 6.809 0.426 1.00 0.00 N ATOM 465 NH2 ARG A 28 -13.378 8.114 -1.285 1.00 0.00 N ATOM 466 OXT ARG A 28 -8.400 9.154 -3.676 1.00 0.00 O ATOM 0 H ARG A 28 -6.136 7.208 -2.474 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.092 6.119 -4.344 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.533 5.538 -1.858 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.368 7.014 -1.419 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -10.172 5.779 -3.188 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -9.493 4.420 -2.313 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -11.018 4.956 -0.656 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.928 6.267 -0.249 1.00 0.00 H new ATOM 0 HE ARG A 28 -11.440 7.198 -2.508 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.035 6.132 0.816 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.472 7.146 0.989 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -13.265 8.463 -2.237 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.154 8.441 -0.710 1.00 0.00 H new TER 480 ARG A 28