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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -138:sc= -0.017 (180deg=-0.216) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.0293 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.736 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.01 K(o=-2,f=-10!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -46:sc= 0.902 USER MOD Single : A 26 THR OG1 : rot -66:sc= 0.897 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.262 -10.647 -4.428 1.00 0.00 N ATOM 2 CA LYS A 1 12.174 -9.212 -4.032 1.00 0.00 C ATOM 3 C LYS A 1 10.778 -8.902 -3.462 1.00 0.00 C ATOM 4 O LYS A 1 9.810 -8.906 -4.197 1.00 0.00 O ATOM 5 CB LYS A 1 12.406 -8.432 -5.327 1.00 0.00 C ATOM 6 CG LYS A 1 13.115 -7.114 -5.009 1.00 0.00 C ATOM 7 CD LYS A 1 12.075 -6.026 -4.733 1.00 0.00 C ATOM 8 CE LYS A 1 12.646 -4.661 -5.122 1.00 0.00 C ATOM 9 NZ LYS A 1 12.516 -4.598 -6.604 1.00 0.00 N ATOM 0 H1 LYS A 1 13.209 -10.844 -4.811 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.093 -11.248 -3.596 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.545 -10.851 -5.154 1.00 0.00 H new ATOM 0 HA LYS A 1 12.898 -8.951 -3.260 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.007 -9.023 -6.017 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.454 -8.235 -5.821 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.765 -7.239 -4.143 1.00 0.00 H new ATOM 0 HG3 LYS A 1 13.751 -6.820 -5.844 1.00 0.00 H new ATOM 0 HD2 LYS A 1 11.165 -6.226 -5.299 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.801 -6.030 -3.678 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.095 -3.852 -4.643 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.687 -4.566 -4.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 13.380 -4.186 -7.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.379 -5.557 -6.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.699 -4.007 -6.856 1.00 0.00 H new ATOM 25 N PRO A 2 10.704 -8.643 -2.172 1.00 0.00 N ATOM 26 CA PRO A 2 9.393 -8.334 -1.545 1.00 0.00 C ATOM 27 C PRO A 2 8.894 -6.959 -1.997 1.00 0.00 C ATOM 28 O PRO A 2 9.655 -6.135 -2.468 1.00 0.00 O ATOM 29 CB PRO A 2 9.696 -8.339 -0.048 1.00 0.00 C ATOM 30 CG PRO A 2 11.156 -8.039 0.049 1.00 0.00 C ATOM 31 CD PRO A 2 11.800 -8.609 -1.185 1.00 0.00 C ATOM 0 HA PRO A 2 8.612 -9.044 -1.817 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.103 -7.591 0.478 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.460 -9.304 0.400 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.326 -6.964 0.113 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.583 -8.483 0.948 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.627 -7.988 -1.528 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.204 -9.605 -1.002 1.00 0.00 H new ATOM 39 N TYR A 3 7.617 -6.709 -1.856 1.00 0.00 N ATOM 40 CA TYR A 3 7.052 -5.392 -2.273 1.00 0.00 C ATOM 41 C TYR A 3 7.654 -4.271 -1.419 1.00 0.00 C ATOM 42 O TYR A 3 8.490 -4.525 -0.577 1.00 0.00 O ATOM 43 CB TYR A 3 5.550 -5.528 -2.028 1.00 0.00 C ATOM 44 CG TYR A 3 4.766 -4.805 -3.094 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.056 -4.999 -4.452 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.738 -3.944 -2.716 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.311 -4.327 -5.428 1.00 0.00 C ATOM 48 CE2 TYR A 3 2.995 -3.272 -3.687 1.00 0.00 C ATOM 49 CZ TYR A 3 3.280 -3.463 -5.045 1.00 0.00 C ATOM 50 OH TYR A 3 2.544 -2.798 -6.004 1.00 0.00 O ATOM 0 H TYR A 3 6.939 -7.365 -1.468 1.00 0.00 H new ATOM 0 HA TYR A 3 7.272 -5.142 -3.311 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.273 -6.582 -2.018 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.299 -5.123 -1.048 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.853 -5.666 -4.745 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.516 -3.796 -1.669 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.532 -4.475 -6.475 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.200 -2.604 -3.391 1.00 0.00 H new ATOM 0 HH TYR A 3 1.867 -2.239 -5.568 1.00 0.00 H new ATOM 60 N THR A 4 7.240 -3.035 -1.618 1.00 0.00 N ATOM 61 CA THR A 4 7.809 -1.910 -0.788 1.00 0.00 C ATOM 62 C THR A 4 7.100 -0.570 -1.064 1.00 0.00 C ATOM 63 O THR A 4 7.011 0.274 -0.193 1.00 0.00 O ATOM 64 CB THR A 4 9.308 -1.786 -1.163 1.00 0.00 C ATOM 65 OG1 THR A 4 9.635 -2.638 -2.256 1.00 0.00 O ATOM 66 CG2 THR A 4 10.174 -2.153 0.045 1.00 0.00 C ATOM 0 H THR A 4 6.543 -2.757 -2.309 1.00 0.00 H new ATOM 0 HA THR A 4 7.667 -2.133 0.270 1.00 0.00 H new ATOM 0 HB THR A 4 9.501 -0.755 -1.459 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.585 -2.540 -2.474 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.227 -2.065 -0.222 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.951 -1.478 0.871 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.961 -3.178 0.347 1.00 0.00 H new ATOM 74 N ALA A 5 6.629 -0.347 -2.271 1.00 0.00 N ATOM 75 CA ALA A 5 5.964 0.963 -2.610 1.00 0.00 C ATOM 76 C ALA A 5 6.981 2.096 -2.485 1.00 0.00 C ATOM 77 O ALA A 5 7.990 1.960 -1.819 1.00 0.00 O ATOM 78 CB ALA A 5 4.816 1.176 -1.601 1.00 0.00 C ATOM 0 H ALA A 5 6.675 -1.015 -3.040 1.00 0.00 H new ATOM 0 HA ALA A 5 5.579 0.951 -3.630 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.311 2.118 -1.817 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.103 0.355 -1.682 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.221 1.206 -0.590 1.00 0.00 H new ATOM 84 N ARG A 6 6.718 3.215 -3.108 1.00 0.00 N ATOM 85 CA ARG A 6 7.653 4.363 -3.022 1.00 0.00 C ATOM 86 C ARG A 6 7.351 5.207 -1.772 1.00 0.00 C ATOM 87 O ARG A 6 7.304 6.422 -1.835 1.00 0.00 O ATOM 88 CB ARG A 6 7.406 5.161 -4.309 1.00 0.00 C ATOM 89 CG ARG A 6 5.976 5.724 -4.327 1.00 0.00 C ATOM 90 CD ARG A 6 5.353 5.516 -5.709 1.00 0.00 C ATOM 91 NE ARG A 6 4.593 4.235 -5.591 1.00 0.00 N ATOM 92 CZ ARG A 6 3.458 4.167 -4.924 1.00 0.00 C ATOM 93 NH1 ARG A 6 2.936 5.224 -4.343 1.00 0.00 N ATOM 94 NH2 ARG A 6 2.837 3.024 -4.840 1.00 0.00 N ATOM 0 H ARG A 6 5.887 3.379 -3.676 1.00 0.00 H new ATOM 0 HA ARG A 6 8.694 4.052 -2.933 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.125 5.977 -4.382 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.562 4.520 -5.177 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.371 5.229 -3.567 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.990 6.786 -4.081 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.696 6.344 -5.976 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.118 5.453 -6.483 1.00 0.00 H new ATOM 0 HE ARG A 6 4.961 3.394 -6.037 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.411 6.125 -4.402 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.056 5.143 -3.833 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.230 2.196 -5.287 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.958 2.958 -4.327 1.00 0.00 H new ATOM 108 N ILE A 7 7.136 4.571 -0.643 1.00 0.00 N ATOM 109 CA ILE A 7 6.826 5.323 0.601 1.00 0.00 C ATOM 110 C ILE A 7 7.824 4.913 1.708 1.00 0.00 C ATOM 111 O ILE A 7 8.981 4.651 1.443 1.00 0.00 O ATOM 112 CB ILE A 7 5.363 4.920 0.904 1.00 0.00 C ATOM 113 CG1 ILE A 7 4.690 6.017 1.811 1.00 0.00 C ATOM 114 CG2 ILE A 7 5.319 3.488 1.483 1.00 0.00 C ATOM 115 CD1 ILE A 7 4.082 5.492 3.141 1.00 0.00 C ATOM 0 H ILE A 7 7.164 3.557 -0.537 1.00 0.00 H new ATOM 0 HA ILE A 7 6.922 6.406 0.522 1.00 0.00 H new ATOM 0 HB ILE A 7 4.770 4.883 -0.010 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.434 6.778 2.046 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.902 6.507 1.238 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.286 3.212 1.693 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.741 2.790 0.760 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.900 3.450 2.405 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.643 6.323 3.693 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.310 4.754 2.922 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.865 5.030 3.742 1.00 0.00 H new ATOM 127 N LYS A 8 7.377 4.850 2.936 1.00 0.00 N ATOM 128 CA LYS A 8 8.251 4.451 4.085 1.00 0.00 C ATOM 129 C LYS A 8 9.106 3.222 3.753 1.00 0.00 C ATOM 130 O LYS A 8 10.173 3.032 4.309 1.00 0.00 O ATOM 131 CB LYS A 8 7.246 4.087 5.182 1.00 0.00 C ATOM 132 CG LYS A 8 7.985 3.704 6.469 1.00 0.00 C ATOM 133 CD LYS A 8 8.096 2.180 6.565 1.00 0.00 C ATOM 134 CE LYS A 8 8.661 1.796 7.934 1.00 0.00 C ATOM 135 NZ LYS A 8 7.469 1.486 8.771 1.00 0.00 N ATOM 0 H LYS A 8 6.415 5.064 3.199 1.00 0.00 H new ATOM 0 HA LYS A 8 8.949 5.242 4.359 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.582 4.930 5.372 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.621 3.257 4.852 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.979 4.152 6.477 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.452 4.095 7.336 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.116 1.723 6.423 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.742 1.801 5.773 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.325 0.935 7.859 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.243 2.611 8.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.777 1.214 9.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.858 2.326 8.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.938 0.702 8.342 1.00 0.00 H new ATOM 149 N GLY A 9 8.626 2.375 2.883 1.00 0.00 N ATOM 150 CA GLY A 9 9.383 1.142 2.546 1.00 0.00 C ATOM 151 C GLY A 9 8.989 0.067 3.556 1.00 0.00 C ATOM 152 O GLY A 9 9.809 -0.705 4.012 1.00 0.00 O ATOM 0 H GLY A 9 7.739 2.487 2.391 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.153 0.817 1.531 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.456 1.329 2.585 1.00 0.00 H new ATOM 156 N ARG A 10 7.725 0.024 3.907 1.00 0.00 N ATOM 157 CA ARG A 10 7.249 -0.994 4.894 1.00 0.00 C ATOM 158 C ARG A 10 7.467 -2.425 4.338 1.00 0.00 C ATOM 159 O ARG A 10 7.388 -3.383 5.077 1.00 0.00 O ATOM 160 CB ARG A 10 5.749 -0.638 5.153 1.00 0.00 C ATOM 161 CG ARG A 10 4.837 -1.877 5.112 1.00 0.00 C ATOM 162 CD ARG A 10 3.470 -1.526 5.707 1.00 0.00 C ATOM 163 NE ARG A 10 3.730 -1.280 7.160 1.00 0.00 N ATOM 164 CZ ARG A 10 2.894 -0.579 7.902 1.00 0.00 C ATOM 165 NH1 ARG A 10 1.789 -0.074 7.404 1.00 0.00 N ATOM 166 NH2 ARG A 10 3.171 -0.387 9.163 1.00 0.00 N ATOM 0 H ARG A 10 7.003 0.651 3.552 1.00 0.00 H new ATOM 0 HA ARG A 10 7.801 -0.978 5.834 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.656 -0.154 6.125 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.415 0.081 4.405 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.720 -2.222 4.085 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.291 -2.694 5.673 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.046 -0.644 5.227 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.758 -2.339 5.566 1.00 0.00 H new ATOM 0 HE ARG A 10 4.573 -1.663 7.587 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.559 -0.220 6.421 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.160 0.464 8.000 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.025 -0.777 9.563 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.534 0.153 9.749 1.00 0.00 H new ATOM 180 N THR A 11 7.731 -2.556 3.042 1.00 0.00 N ATOM 181 CA THR A 11 7.966 -3.894 2.364 1.00 0.00 C ATOM 182 C THR A 11 6.643 -4.534 1.914 1.00 0.00 C ATOM 183 O THR A 11 6.570 -5.157 0.879 1.00 0.00 O ATOM 184 CB THR A 11 8.789 -4.798 3.331 1.00 0.00 C ATOM 185 OG1 THR A 11 9.804 -5.463 2.593 1.00 0.00 O ATOM 186 CG2 THR A 11 7.903 -5.848 4.020 1.00 0.00 C ATOM 0 H THR A 11 7.795 -1.761 2.406 1.00 0.00 H new ATOM 0 HA THR A 11 8.542 -3.758 1.449 1.00 0.00 H new ATOM 0 HB THR A 11 9.223 -4.161 4.102 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.327 -6.032 3.195 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.513 -6.458 4.686 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.126 -5.346 4.597 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.440 -6.485 3.266 1.00 0.00 H new ATOM 194 N PHE A 12 5.605 -4.358 2.675 1.00 0.00 N ATOM 195 CA PHE A 12 4.263 -4.910 2.310 1.00 0.00 C ATOM 196 C PHE A 12 4.338 -6.384 1.910 1.00 0.00 C ATOM 197 O PHE A 12 4.697 -6.729 0.801 1.00 0.00 O ATOM 198 CB PHE A 12 3.821 -4.021 1.154 1.00 0.00 C ATOM 199 CG PHE A 12 3.693 -2.632 1.695 1.00 0.00 C ATOM 200 CD1 PHE A 12 2.503 -2.230 2.290 1.00 0.00 C ATOM 201 CD2 PHE A 12 4.794 -1.769 1.649 1.00 0.00 C ATOM 202 CE1 PHE A 12 2.403 -0.957 2.847 1.00 0.00 C ATOM 203 CE2 PHE A 12 4.695 -0.487 2.197 1.00 0.00 C ATOM 204 CZ PHE A 12 3.504 -0.082 2.797 1.00 0.00 C ATOM 0 H PHE A 12 5.624 -3.844 3.556 1.00 0.00 H new ATOM 0 HA PHE A 12 3.560 -4.898 3.143 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.548 -4.053 0.343 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.871 -4.365 0.745 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.658 -2.902 2.320 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.717 -2.093 1.191 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.483 -0.642 3.316 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.538 0.187 2.156 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.426 0.907 3.225 1.00 0.00 H new ATOM 214 N SER A 13 3.979 -7.255 2.818 1.00 0.00 N ATOM 215 CA SER A 13 4.006 -8.725 2.522 1.00 0.00 C ATOM 216 C SER A 13 3.246 -9.023 1.226 1.00 0.00 C ATOM 217 O SER A 13 3.509 -10.006 0.557 1.00 0.00 O ATOM 218 CB SER A 13 3.312 -9.388 3.713 1.00 0.00 C ATOM 219 OG SER A 13 3.565 -10.787 3.682 1.00 0.00 O ATOM 0 H SER A 13 3.666 -7.013 3.758 1.00 0.00 H new ATOM 0 HA SER A 13 5.022 -9.095 2.386 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.678 -8.961 4.647 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.239 -9.199 3.675 1.00 0.00 H new ATOM 0 HG SER A 13 3.123 -11.216 4.444 1.00 0.00 H new ATOM 225 N ASN A 14 2.312 -8.176 0.867 1.00 0.00 N ATOM 226 CA ASN A 14 1.542 -8.404 -0.388 1.00 0.00 C ATOM 227 C ASN A 14 1.020 -7.082 -0.953 1.00 0.00 C ATOM 228 O ASN A 14 0.729 -6.155 -0.222 1.00 0.00 O ATOM 229 CB ASN A 14 0.386 -9.330 0.007 1.00 0.00 C ATOM 230 CG ASN A 14 -0.456 -8.675 1.105 1.00 0.00 C ATOM 231 OD1 ASN A 14 -1.252 -7.800 0.834 1.00 0.00 O ATOM 232 ND2 ASN A 14 -0.310 -9.063 2.343 1.00 0.00 N ATOM 0 H ASN A 14 2.053 -7.339 1.390 1.00 0.00 H new ATOM 0 HA ASN A 14 2.161 -8.846 -1.169 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.236 -9.541 -0.863 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.777 -10.285 0.358 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.865 -8.631 3.082 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.359 -9.798 2.571 1.00 0.00 H new ATOM 239 N GLU A 15 0.900 -6.996 -2.258 1.00 0.00 N ATOM 240 CA GLU A 15 0.394 -5.735 -2.891 1.00 0.00 C ATOM 241 C GLU A 15 -0.976 -5.370 -2.325 1.00 0.00 C ATOM 242 O GLU A 15 -1.341 -4.212 -2.246 1.00 0.00 O ATOM 243 CB GLU A 15 0.301 -6.039 -4.387 1.00 0.00 C ATOM 244 CG GLU A 15 -0.132 -4.778 -5.138 1.00 0.00 C ATOM 245 CD GLU A 15 -0.246 -5.087 -6.632 1.00 0.00 C ATOM 246 OE1 GLU A 15 0.767 -5.408 -7.229 1.00 0.00 O ATOM 247 OE2 GLU A 15 -1.345 -4.997 -7.152 1.00 0.00 O ATOM 0 H GLU A 15 1.131 -7.744 -2.912 1.00 0.00 H new ATOM 0 HA GLU A 15 1.051 -4.887 -2.695 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.266 -6.384 -4.760 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.414 -6.843 -4.562 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.089 -4.425 -4.755 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.591 -3.979 -4.975 1.00 0.00 H new ATOM 254 N LYS A 16 -1.725 -6.356 -1.915 1.00 0.00 N ATOM 255 CA LYS A 16 -3.071 -6.092 -1.330 1.00 0.00 C ATOM 256 C LYS A 16 -2.928 -5.202 -0.091 1.00 0.00 C ATOM 257 O LYS A 16 -3.814 -4.440 0.247 1.00 0.00 O ATOM 258 CB LYS A 16 -3.626 -7.463 -0.948 1.00 0.00 C ATOM 259 CG LYS A 16 -5.154 -7.447 -1.064 1.00 0.00 C ATOM 260 CD LYS A 16 -5.766 -6.814 0.195 1.00 0.00 C ATOM 261 CE LYS A 16 -6.828 -7.749 0.784 1.00 0.00 C ATOM 262 NZ LYS A 16 -7.021 -7.276 2.184 1.00 0.00 N ATOM 0 H LYS A 16 -1.461 -7.340 -1.960 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.732 -5.576 -2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.209 -8.230 -1.600 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.331 -7.716 0.070 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.455 -6.884 -1.948 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.529 -8.463 -1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.987 -6.624 0.933 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.213 -5.851 -0.052 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.758 -7.697 0.218 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.497 -8.787 0.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.735 -7.867 2.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.121 -7.343 2.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.342 -6.287 2.175 1.00 0.00 H new ATOM 276 N GLU A 17 -1.799 -5.282 0.572 1.00 0.00 N ATOM 277 CA GLU A 17 -1.563 -4.433 1.773 1.00 0.00 C ATOM 278 C GLU A 17 -1.205 -3.029 1.311 1.00 0.00 C ATOM 279 O GLU A 17 -1.835 -2.056 1.677 1.00 0.00 O ATOM 280 CB GLU A 17 -0.363 -5.071 2.482 1.00 0.00 C ATOM 281 CG GLU A 17 -0.599 -5.082 3.995 1.00 0.00 C ATOM 282 CD GLU A 17 -1.813 -5.955 4.326 1.00 0.00 C ATOM 283 OE1 GLU A 17 -1.634 -7.153 4.470 1.00 0.00 O ATOM 284 OE2 GLU A 17 -2.899 -5.410 4.431 1.00 0.00 O ATOM 0 H GLU A 17 -1.029 -5.904 0.328 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.432 -4.369 2.428 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.215 -6.089 2.121 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.545 -4.515 2.251 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.285 -5.463 4.507 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.762 -4.066 4.354 1.00 0.00 H new ATOM 291 N LEU A 18 -0.189 -2.930 0.493 1.00 0.00 N ATOM 292 CA LEU A 18 0.240 -1.602 -0.026 1.00 0.00 C ATOM 293 C LEU A 18 -0.928 -0.941 -0.763 1.00 0.00 C ATOM 294 O LEU A 18 -1.097 0.258 -0.718 1.00 0.00 O ATOM 295 CB LEU A 18 1.409 -1.907 -0.984 1.00 0.00 C ATOM 296 CG LEU A 18 2.286 -0.664 -1.340 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.982 -0.220 -2.773 1.00 0.00 C ATOM 298 CD2 LEU A 18 2.075 0.531 -0.379 1.00 0.00 C ATOM 0 H LEU A 18 0.364 -3.720 0.161 1.00 0.00 H new ATOM 0 HA LEU A 18 0.546 -0.914 0.762 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.045 -2.669 -0.533 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.008 -2.331 -1.905 1.00 0.00 H new ATOM 0 HG LEU A 18 3.326 -0.973 -1.238 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.593 0.647 -3.023 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.208 -1.034 -3.462 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.928 0.043 -2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.714 1.360 -0.683 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.032 0.845 -0.413 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.330 0.230 0.637 1.00 0.00 H new ATOM 310 N ARG A 19 -1.753 -1.726 -1.413 1.00 0.00 N ATOM 311 CA ARG A 19 -2.937 -1.153 -2.126 1.00 0.00 C ATOM 312 C ARG A 19 -3.850 -0.470 -1.105 1.00 0.00 C ATOM 313 O ARG A 19 -4.152 0.703 -1.209 1.00 0.00 O ATOM 314 CB ARG A 19 -3.643 -2.349 -2.758 1.00 0.00 C ATOM 315 CG ARG A 19 -3.235 -2.478 -4.230 1.00 0.00 C ATOM 316 CD ARG A 19 -4.380 -1.997 -5.122 1.00 0.00 C ATOM 317 NE ARG A 19 -4.356 -2.909 -6.305 1.00 0.00 N ATOM 318 CZ ARG A 19 -4.797 -4.150 -6.226 1.00 0.00 C ATOM 319 NH1 ARG A 19 -5.288 -4.635 -5.108 1.00 0.00 N ATOM 320 NH2 ARG A 19 -4.747 -4.912 -7.283 1.00 0.00 N ATOM 0 H ARG A 19 -1.657 -2.739 -1.480 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.661 -0.412 -2.876 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.385 -3.261 -2.219 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.723 -2.227 -2.680 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.338 -1.889 -4.423 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.991 -3.515 -4.461 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.336 -2.051 -4.601 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.238 -0.958 -5.421 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.991 -2.565 -7.193 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.335 -4.049 -4.275 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.622 -5.598 -5.073 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.370 -4.547 -8.158 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.085 -5.873 -7.235 1.00 0.00 H new ATOM 334 N ASP A 20 -4.265 -1.200 -0.098 1.00 0.00 N ATOM 335 CA ASP A 20 -5.129 -0.600 0.967 1.00 0.00 C ATOM 336 C ASP A 20 -4.346 0.512 1.655 1.00 0.00 C ATOM 337 O ASP A 20 -4.873 1.567 1.954 1.00 0.00 O ATOM 338 CB ASP A 20 -5.430 -1.750 1.938 1.00 0.00 C ATOM 339 CG ASP A 20 -6.276 -1.236 3.106 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.462 -1.032 2.908 1.00 0.00 O ATOM 341 OD2 ASP A 20 -5.722 -1.057 4.178 1.00 0.00 O ATOM 0 H ASP A 20 -4.042 -2.187 0.032 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.052 -0.166 0.583 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.959 -2.548 1.418 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.499 -2.176 2.311 1.00 0.00 H new ATOM 346 N PHE A 21 -3.076 0.290 1.867 1.00 0.00 N ATOM 347 CA PHE A 21 -2.228 1.343 2.490 1.00 0.00 C ATOM 348 C PHE A 21 -2.161 2.549 1.543 1.00 0.00 C ATOM 349 O PHE A 21 -2.001 3.679 1.960 1.00 0.00 O ATOM 350 CB PHE A 21 -0.846 0.694 2.660 1.00 0.00 C ATOM 351 CG PHE A 21 -0.114 1.332 3.822 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.754 1.512 5.056 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.208 1.743 3.659 1.00 0.00 C ATOM 354 CE1 PHE A 21 -0.067 2.103 6.123 1.00 0.00 C ATOM 355 CE2 PHE A 21 1.899 2.334 4.725 1.00 0.00 C ATOM 356 CZ PHE A 21 1.261 2.513 5.957 1.00 0.00 C ATOM 0 H PHE A 21 -2.591 -0.576 1.635 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.614 1.698 3.445 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.957 -0.377 2.833 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.265 0.811 1.745 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.778 1.194 5.184 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.701 1.605 2.708 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.561 2.242 7.073 1.00 0.00 H new ATOM 0 HE2 PHE A 21 2.923 2.651 4.596 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.793 2.967 6.780 1.00 0.00 H new ATOM 366 N LEU A 22 -2.295 2.301 0.262 1.00 0.00 N ATOM 367 CA LEU A 22 -2.258 3.407 -0.745 1.00 0.00 C ATOM 368 C LEU A 22 -3.527 4.252 -0.652 1.00 0.00 C ATOM 369 O LEU A 22 -3.540 5.406 -1.040 1.00 0.00 O ATOM 370 CB LEU A 22 -2.166 2.710 -2.109 1.00 0.00 C ATOM 371 CG LEU A 22 -0.802 2.979 -2.753 1.00 0.00 C ATOM 372 CD1 LEU A 22 0.316 2.456 -1.843 1.00 0.00 C ATOM 373 CD2 LEU A 22 -0.739 2.248 -4.096 1.00 0.00 C ATOM 0 H LEU A 22 -2.430 1.370 -0.132 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.418 4.083 -0.581 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.313 1.637 -1.987 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.961 3.068 -2.763 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.673 4.051 -2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.283 2.650 -2.307 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.267 2.962 -0.879 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.193 1.383 -1.696 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.228 2.431 -4.565 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.866 1.178 -3.934 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.533 2.614 -4.747 1.00 0.00 H new ATOM 385 N GLU A 23 -4.592 3.708 -0.118 1.00 0.00 N ATOM 386 CA GLU A 23 -5.829 4.527 0.026 1.00 0.00 C ATOM 387 C GLU A 23 -5.547 5.614 1.052 1.00 0.00 C ATOM 388 O GLU A 23 -6.040 6.723 0.953 1.00 0.00 O ATOM 389 CB GLU A 23 -6.918 3.571 0.510 1.00 0.00 C ATOM 390 CG GLU A 23 -7.385 2.694 -0.654 1.00 0.00 C ATOM 391 CD GLU A 23 -8.882 2.409 -0.511 1.00 0.00 C ATOM 392 OE1 GLU A 23 -9.659 3.339 -0.654 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.226 1.266 -0.261 1.00 0.00 O ATOM 0 H GLU A 23 -4.657 2.747 0.219 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.143 5.005 -0.902 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.536 2.947 1.318 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.759 4.135 0.913 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.188 3.195 -1.602 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.826 1.759 -0.666 1.00 0.00 H new ATOM 400 N THR A 24 -4.711 5.311 2.014 1.00 0.00 N ATOM 401 CA THR A 24 -4.342 6.336 3.023 1.00 0.00 C ATOM 402 C THR A 24 -2.974 6.924 2.672 1.00 0.00 C ATOM 403 O THR A 24 -2.223 7.349 3.529 1.00 0.00 O ATOM 404 CB THR A 24 -4.320 5.612 4.374 1.00 0.00 C ATOM 405 OG1 THR A 24 -3.961 6.533 5.394 1.00 0.00 O ATOM 406 CG2 THR A 24 -3.303 4.468 4.338 1.00 0.00 C ATOM 0 H THR A 24 -4.272 4.399 2.139 1.00 0.00 H new ATOM 0 HA THR A 24 -5.047 7.167 3.053 1.00 0.00 H new ATOM 0 HB THR A 24 -5.309 5.203 4.579 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.187 7.059 5.102 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.294 3.959 5.302 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.579 3.760 3.556 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.311 4.869 4.130 1.00 0.00 H new ATOM 414 N PHE A 25 -2.678 6.982 1.403 1.00 0.00 N ATOM 415 CA PHE A 25 -1.388 7.579 0.943 1.00 0.00 C ATOM 416 C PHE A 25 -1.658 8.924 0.281 1.00 0.00 C ATOM 417 O PHE A 25 -0.808 9.470 -0.392 1.00 0.00 O ATOM 418 CB PHE A 25 -0.789 6.580 -0.064 1.00 0.00 C ATOM 419 CG PHE A 25 0.204 5.636 0.595 1.00 0.00 C ATOM 420 CD1 PHE A 25 0.257 5.478 1.990 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.067 4.896 -0.220 1.00 0.00 C ATOM 422 CE1 PHE A 25 1.171 4.587 2.555 1.00 0.00 C ATOM 423 CE2 PHE A 25 1.975 4.003 0.344 1.00 0.00 C ATOM 424 CZ PHE A 25 2.028 3.850 1.730 1.00 0.00 C ATOM 0 H PHE A 25 -3.280 6.638 0.655 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.699 7.754 1.769 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.591 6.001 -0.522 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.293 7.127 -0.866 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.408 6.045 2.624 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.029 5.018 -1.292 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.217 4.467 3.627 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.636 3.431 -0.290 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.734 3.160 2.168 1.00 0.00 H new ATOM 434 N THR A 26 -2.834 9.477 0.491 1.00 0.00 N ATOM 435 CA THR A 26 -3.164 10.815 -0.095 1.00 0.00 C ATOM 436 C THR A 26 -3.080 10.732 -1.620 1.00 0.00 C ATOM 437 O THR A 26 -2.699 11.674 -2.287 1.00 0.00 O ATOM 438 CB THR A 26 -2.133 11.833 0.482 1.00 0.00 C ATOM 439 OG1 THR A 26 -0.996 11.912 -0.369 1.00 0.00 O ATOM 440 CG2 THR A 26 -1.673 11.427 1.903 1.00 0.00 C ATOM 0 H THR A 26 -3.579 9.055 1.045 1.00 0.00 H new ATOM 0 HA THR A 26 -4.175 11.133 0.159 1.00 0.00 H new ATOM 0 HB THR A 26 -2.625 12.804 0.539 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.522 11.054 -0.362 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.955 12.158 2.276 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.535 11.393 2.569 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.204 10.444 1.867 1.00 0.00 H new ATOM 448 N GLY A 27 -3.436 9.597 -2.166 1.00 0.00 N ATOM 449 CA GLY A 27 -3.385 9.425 -3.649 1.00 0.00 C ATOM 450 C GLY A 27 -4.765 9.016 -4.166 1.00 0.00 C ATOM 451 O GLY A 27 -5.365 9.707 -4.968 1.00 0.00 O ATOM 0 H GLY A 27 -3.760 8.781 -1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.069 10.355 -4.122 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.648 8.667 -3.912 1.00 0.00 H new ATOM 455 N ARG A 28 -5.269 7.897 -3.712 1.00 0.00 N ATOM 456 CA ARG A 28 -6.615 7.434 -4.174 1.00 0.00 C ATOM 457 C ARG A 28 -7.711 8.324 -3.583 1.00 0.00 C ATOM 458 O ARG A 28 -7.849 8.333 -2.370 1.00 0.00 O ATOM 459 CB ARG A 28 -6.750 6.003 -3.653 1.00 0.00 C ATOM 460 CG ARG A 28 -5.867 5.070 -4.485 1.00 0.00 C ATOM 461 CD ARG A 28 -6.520 3.688 -4.568 1.00 0.00 C ATOM 462 NE ARG A 28 -5.873 3.026 -5.741 1.00 0.00 N ATOM 463 CZ ARG A 28 -6.120 3.418 -6.976 1.00 0.00 C ATOM 464 NH1 ARG A 28 -6.939 4.413 -7.231 1.00 0.00 N ATOM 465 NH2 ARG A 28 -5.537 2.803 -7.968 1.00 0.00 N ATOM 466 OXT ARG A 28 -8.392 8.981 -4.352 1.00 0.00 O ATOM 0 H ARG A 28 -4.807 7.283 -3.041 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.715 7.481 -5.258 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.458 5.958 -2.604 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.790 5.681 -3.708 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.729 5.479 -5.486 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.878 4.990 -4.034 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.356 3.118 -3.653 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.598 3.768 -4.705 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.226 2.254 -5.583 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.401 4.902 -6.465 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.113 4.696 -8.195 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.899 2.029 -7.784 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.719 3.096 -8.928 1.00 0.00 H new TER 480 ARG A 28