USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 370 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 21 SER OG : rot -26:sc= 1.13 USER MOD Set 1.2: A 22 HIS : no HE2:sc= 0.205 K(o=1.3,f=-0.64) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= -0.0931 (180deg=-0.623) USER MOD Single : A 25 LYS NZ :NH3+ -106:sc= -1.01! (180deg=-2.31) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0697 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -4.61! C(o=-4.6!,f=-5!) USER MOD Single : A 40 LYS NZ :NH3+ 141:sc= -1.46 (180deg=-2.66!) USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -11.775 -1.834 1.002 1.00 0.00 N ATOM 22 CA ALA A 2 -12.042 -0.401 0.946 1.00 0.00 C ATOM 23 C ALA A 2 -11.370 0.319 2.113 1.00 0.00 C ATOM 24 O ALA A 2 -10.834 1.414 1.951 1.00 0.00 O ATOM 25 CB ALA A 2 -13.551 -0.143 0.989 1.00 0.00 C ATOM 0 HA ALA A 2 -11.634 -0.016 0.011 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.738 0.930 0.947 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.028 -0.628 0.137 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.963 -0.547 1.914 1.00 0.00 H new ATOM 31 N GLY A 3 -11.402 -0.297 3.288 1.00 0.00 N ATOM 32 CA GLY A 3 -10.788 0.312 4.464 1.00 0.00 C ATOM 33 C GLY A 3 -9.291 0.486 4.253 1.00 0.00 C ATOM 34 O GLY A 3 -8.715 1.519 4.598 1.00 0.00 O ATOM 0 H GLY A 3 -11.839 -1.204 3.453 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.248 1.280 4.662 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.968 -0.312 5.340 1.00 0.00 H new ATOM 38 N LEU A 4 -8.667 -0.528 3.673 1.00 0.00 N ATOM 39 CA LEU A 4 -7.237 -0.482 3.410 1.00 0.00 C ATOM 40 C LEU A 4 -6.924 0.673 2.467 1.00 0.00 C ATOM 41 O LEU A 4 -5.967 1.420 2.692 1.00 0.00 O ATOM 42 CB LEU A 4 -6.797 -1.822 2.800 1.00 0.00 C ATOM 43 CG LEU A 4 -5.311 -1.800 2.381 1.00 0.00 C ATOM 44 CD1 LEU A 4 -5.104 -0.962 1.101 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.454 -1.237 3.522 1.00 0.00 C ATOM 0 H LEU A 4 -9.126 -1.389 3.377 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.690 -0.320 4.339 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.959 -2.621 3.523 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.416 -2.047 1.932 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.003 -2.824 2.168 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.048 -0.965 0.831 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.688 -1.391 0.287 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.429 0.063 1.280 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.407 -1.225 3.219 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.777 -0.222 3.753 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.568 -1.864 4.406 1.00 0.00 H new ATOM 57 N LEU A 5 -7.737 0.825 1.418 1.00 0.00 N ATOM 58 CA LEU A 5 -7.530 1.902 0.456 1.00 0.00 C ATOM 59 C LEU A 5 -7.663 3.252 1.140 1.00 0.00 C ATOM 60 O LEU A 5 -6.859 4.153 0.912 1.00 0.00 O ATOM 61 CB LEU A 5 -8.559 1.804 -0.671 1.00 0.00 C ATOM 62 CG LEU A 5 -8.285 0.552 -1.507 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.428 0.355 -2.505 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.950 0.705 -2.259 1.00 0.00 C ATOM 0 H LEU A 5 -8.535 0.222 1.218 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.526 1.806 0.042 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.566 1.763 -0.256 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.510 2.692 -1.301 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.220 -0.317 -0.852 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.239 -0.536 -3.104 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.367 0.236 -1.964 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.494 1.225 -3.159 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.762 -0.190 -2.852 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.001 1.572 -2.917 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.141 0.841 -1.541 1.00 0.00 H new ATOM 76 N ARG A 6 -8.680 3.388 1.979 1.00 0.00 N ATOM 77 CA ARG A 6 -8.900 4.638 2.692 1.00 0.00 C ATOM 78 C ARG A 6 -7.691 4.967 3.572 1.00 0.00 C ATOM 79 O ARG A 6 -7.224 6.100 3.598 1.00 0.00 O ATOM 80 CB ARG A 6 -10.167 4.532 3.558 1.00 0.00 C ATOM 81 CG ARG A 6 -10.435 5.868 4.295 1.00 0.00 C ATOM 82 CD ARG A 6 -9.960 5.790 5.755 1.00 0.00 C ATOM 83 NE ARG A 6 -10.792 4.860 6.521 1.00 0.00 N ATOM 84 CZ ARG A 6 -10.541 4.602 7.806 1.00 0.00 C ATOM 85 NH1 ARG A 6 -11.308 3.775 8.467 1.00 0.00 N ATOM 86 NH2 ARG A 6 -9.526 5.166 8.405 1.00 0.00 N ATOM 0 H ARG A 6 -9.360 2.655 2.182 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.032 5.439 1.964 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.022 4.278 2.932 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.052 3.727 4.283 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.920 6.681 3.783 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.500 6.097 4.266 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.920 5.466 5.787 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.000 6.780 6.209 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.579 4.400 6.063 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.097 3.328 8.000 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.117 3.577 9.449 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.922 5.806 7.890 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.338 4.966 9.387 1.00 0.00 H new ATOM 100 N PHE A 7 -7.191 3.965 4.284 1.00 0.00 N ATOM 101 CA PHE A 7 -6.037 4.154 5.163 1.00 0.00 C ATOM 102 C PHE A 7 -4.817 4.626 4.373 1.00 0.00 C ATOM 103 O PHE A 7 -4.115 5.553 4.787 1.00 0.00 O ATOM 104 CB PHE A 7 -5.717 2.826 5.862 1.00 0.00 C ATOM 105 CG PHE A 7 -4.596 3.003 6.866 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.295 2.599 6.541 1.00 0.00 C ATOM 107 CD2 PHE A 7 -4.863 3.550 8.129 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.259 2.742 7.475 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.829 3.695 9.061 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.528 3.291 8.735 1.00 0.00 C ATOM 0 H PHE A 7 -7.563 3.015 4.272 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.280 4.918 5.901 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.608 2.452 6.367 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.433 2.079 5.121 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.089 2.176 5.569 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.866 3.859 8.383 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.256 2.430 7.223 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.034 4.119 10.033 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.732 3.403 9.456 1.00 0.00 H new ATOM 120 N LEU A 8 -4.563 3.986 3.236 1.00 0.00 N ATOM 121 CA LEU A 8 -3.416 4.360 2.427 1.00 0.00 C ATOM 122 C LEU A 8 -3.560 5.792 1.930 1.00 0.00 C ATOM 123 O LEU A 8 -2.602 6.550 1.946 1.00 0.00 O ATOM 124 CB LEU A 8 -3.255 3.398 1.245 1.00 0.00 C ATOM 125 CG LEU A 8 -2.554 2.098 1.698 1.00 0.00 C ATOM 126 CD1 LEU A 8 -2.516 1.117 0.520 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.110 2.385 2.185 1.00 0.00 C ATOM 0 H LEU A 8 -5.125 3.221 2.862 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.522 4.297 3.047 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.232 3.163 0.824 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.674 3.876 0.456 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.113 1.668 2.529 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.023 0.196 0.830 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.534 0.894 0.199 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.965 1.563 -0.308 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.640 1.453 2.498 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.533 2.828 1.373 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.141 3.077 3.027 1.00 0.00 H new ATOM 139 N LEU A 9 -4.765 6.159 1.497 1.00 0.00 N ATOM 140 CA LEU A 9 -5.017 7.508 1.003 1.00 0.00 C ATOM 141 C LEU A 9 -4.791 8.533 2.112 1.00 0.00 C ATOM 142 O LEU A 9 -4.179 9.577 1.887 1.00 0.00 O ATOM 143 CB LEU A 9 -6.457 7.595 0.499 1.00 0.00 C ATOM 144 CG LEU A 9 -6.600 8.720 -0.533 1.00 0.00 C ATOM 145 CD1 LEU A 9 -8.010 8.671 -1.129 1.00 0.00 C ATOM 146 CD2 LEU A 9 -6.368 10.089 0.126 1.00 0.00 C ATOM 0 H LEU A 9 -5.578 5.543 1.479 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.328 7.726 0.187 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.750 6.645 0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.131 7.775 1.337 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.856 8.582 -1.317 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.122 9.468 -1.865 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.168 7.707 -1.612 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.745 8.804 -0.335 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.473 10.875 -0.622 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.101 10.241 0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.364 10.123 0.550 1.00 0.00 H new ATOM 158 N SER A 10 -5.291 8.234 3.309 1.00 0.00 N ATOM 159 CA SER A 10 -5.139 9.151 4.431 1.00 0.00 C ATOM 160 C SER A 10 -3.667 9.380 4.751 1.00 0.00 C ATOM 161 O SER A 10 -3.261 10.504 5.045 1.00 0.00 O ATOM 162 CB SER A 10 -5.837 8.583 5.664 1.00 0.00 C ATOM 163 OG SER A 10 -5.696 9.496 6.742 1.00 0.00 O ATOM 0 H SER A 10 -5.798 7.375 3.523 1.00 0.00 H new ATOM 0 HA SER A 10 -5.591 10.103 4.154 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.892 8.412 5.453 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.404 7.618 5.930 1.00 0.00 H new ATOM 0 HG SER A 10 -6.144 9.136 7.536 1.00 0.00 H new ATOM 169 N LYS A 11 -2.875 8.315 4.702 1.00 0.00 N ATOM 170 CA LYS A 11 -1.452 8.437 5.002 1.00 0.00 C ATOM 171 C LYS A 11 -0.719 9.178 3.879 1.00 0.00 C ATOM 172 O LYS A 11 0.134 10.024 4.147 1.00 0.00 O ATOM 173 CB LYS A 11 -0.836 7.046 5.195 1.00 0.00 C ATOM 174 CG LYS A 11 -1.444 6.342 6.422 1.00 0.00 C ATOM 175 CD LYS A 11 -1.062 7.082 7.715 1.00 0.00 C ATOM 176 CE LYS A 11 -1.200 6.138 8.912 1.00 0.00 C ATOM 177 NZ LYS A 11 -0.729 6.835 10.144 1.00 0.00 N ATOM 0 H LYS A 11 -3.185 7.373 4.462 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.344 9.011 5.922 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.005 6.442 4.303 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.243 7.136 5.320 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.529 6.304 6.325 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.092 5.312 6.469 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.038 7.449 7.646 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.704 7.952 7.850 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.239 5.830 9.029 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.616 5.233 8.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.821 6.197 10.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.268 7.108 10.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.305 7.686 10.303 1.00 0.00 H new ATOM 191 N GLY A 12 -1.049 8.865 2.628 1.00 0.00 N ATOM 192 CA GLY A 12 -0.405 9.520 1.495 1.00 0.00 C ATOM 193 C GLY A 12 -1.114 9.192 0.183 1.00 0.00 C ATOM 194 O GLY A 12 -1.852 8.210 0.090 1.00 0.00 O ATOM 0 H GLY A 12 -1.751 8.169 2.376 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.404 10.599 1.649 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.637 9.205 1.435 1.00 0.00 H new ATOM 198 N ARG A 13 -0.878 10.025 -0.827 1.00 0.00 N ATOM 199 CA ARG A 13 -1.487 9.828 -2.140 1.00 0.00 C ATOM 200 C ARG A 13 -0.651 8.864 -2.974 1.00 0.00 C ATOM 201 O ARG A 13 -1.176 8.109 -3.798 1.00 0.00 O ATOM 202 CB ARG A 13 -1.599 11.169 -2.871 1.00 0.00 C ATOM 203 CG ARG A 13 -2.600 12.073 -2.148 1.00 0.00 C ATOM 204 CD ARG A 13 -2.669 13.432 -2.853 1.00 0.00 C ATOM 205 NE ARG A 13 -1.420 14.161 -2.668 1.00 0.00 N ATOM 206 CZ ARG A 13 -1.246 15.366 -3.199 1.00 0.00 C ATOM 207 NH1 ARG A 13 -0.122 16.003 -3.011 1.00 0.00 N ATOM 208 NH2 ARG A 13 -2.194 15.908 -3.913 1.00 0.00 N ATOM 0 H ARG A 13 -0.270 10.842 -0.762 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.482 9.406 -2.000 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.623 11.653 -2.913 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.919 11.007 -3.900 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.585 11.607 -2.138 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.300 12.206 -1.109 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.860 13.289 -3.916 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.500 14.014 -2.455 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.668 13.739 -2.122 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.620 15.575 -2.457 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.014 16.928 -3.418 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.069 15.406 -4.064 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.060 16.833 -4.321 1.00 0.00 H new ATOM 222 N ALA A 14 0.654 8.913 -2.767 1.00 0.00 N ATOM 223 CA ALA A 14 1.563 8.058 -3.509 1.00 0.00 C ATOM 224 C ALA A 14 1.244 6.580 -3.262 1.00 0.00 C ATOM 225 O ALA A 14 1.154 5.787 -4.199 1.00 0.00 O ATOM 226 CB ALA A 14 3.000 8.369 -3.087 1.00 0.00 C ATOM 0 H ALA A 14 1.106 9.533 -2.094 1.00 0.00 H new ATOM 0 HA ALA A 14 1.445 8.252 -4.575 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.688 7.730 -3.641 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.224 9.414 -3.300 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.114 8.185 -2.019 1.00 0.00 H new ATOM 232 N LEU A 15 1.070 6.209 -1.997 1.00 0.00 N ATOM 233 CA LEU A 15 0.773 4.822 -1.648 1.00 0.00 C ATOM 234 C LEU A 15 -0.549 4.384 -2.286 1.00 0.00 C ATOM 235 O LEU A 15 -0.680 3.264 -2.779 1.00 0.00 O ATOM 236 CB LEU A 15 0.654 4.686 -0.127 1.00 0.00 C ATOM 237 CG LEU A 15 1.834 5.369 0.588 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.450 5.619 2.047 1.00 0.00 C ATOM 239 CD2 LEU A 15 3.079 4.476 0.540 1.00 0.00 C ATOM 0 H LEU A 15 1.129 6.844 -1.201 1.00 0.00 H new ATOM 0 HA LEU A 15 1.582 4.192 -2.018 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.284 5.130 0.208 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.622 3.631 0.145 1.00 0.00 H new ATOM 0 HG LEU A 15 2.058 6.311 0.088 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.279 6.103 2.564 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.572 6.264 2.087 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.225 4.669 2.532 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.904 4.974 1.050 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.866 3.528 1.034 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.354 4.290 -0.498 1.00 0.00 H new ATOM 251 N TYR A 16 -1.528 5.277 -2.259 1.00 0.00 N ATOM 252 CA TYR A 16 -2.839 4.992 -2.828 1.00 0.00 C ATOM 253 C TYR A 16 -2.729 4.695 -4.319 1.00 0.00 C ATOM 254 O TYR A 16 -3.310 3.729 -4.817 1.00 0.00 O ATOM 255 CB TYR A 16 -3.740 6.202 -2.607 1.00 0.00 C ATOM 256 CG TYR A 16 -5.068 6.001 -3.286 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.450 6.857 -4.325 1.00 0.00 C ATOM 258 CD2 TYR A 16 -5.920 4.964 -2.882 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.680 6.681 -4.961 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.152 4.787 -3.521 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.532 5.643 -4.560 1.00 0.00 C ATOM 262 OH TYR A 16 -8.746 5.466 -5.189 1.00 0.00 O ATOM 0 H TYR A 16 -1.440 6.207 -1.849 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.260 4.114 -2.338 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.891 6.360 -1.539 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.257 7.098 -2.997 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.792 7.655 -4.635 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.626 4.303 -2.080 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.975 7.344 -5.761 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.810 3.989 -3.212 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.213 4.702 -4.791 1.00 0.00 H new ATOM 272 N ASN A 17 -1.977 5.526 -5.029 1.00 0.00 N ATOM 273 CA ASN A 17 -1.803 5.324 -6.462 1.00 0.00 C ATOM 274 C ASN A 17 -1.135 3.982 -6.720 1.00 0.00 C ATOM 275 O ASN A 17 -1.517 3.263 -7.642 1.00 0.00 O ATOM 276 CB ASN A 17 -0.954 6.449 -7.054 1.00 0.00 C ATOM 277 CG ASN A 17 -0.728 6.209 -8.543 1.00 0.00 C ATOM 278 OD1 ASN A 17 -1.625 5.732 -9.240 1.00 0.00 O ATOM 279 ND2 ASN A 17 0.424 6.515 -9.074 1.00 0.00 N ATOM 0 H ASN A 17 -1.485 6.333 -4.645 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.783 5.333 -6.939 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.451 7.407 -6.904 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.004 6.502 -6.537 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.584 6.359 -10.069 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.164 6.910 -8.494 1.00 0.00 H new ATOM 286 N TRP A 18 -0.143 3.665 -5.894 1.00 0.00 N ATOM 287 CA TRP A 18 0.587 2.409 -6.015 1.00 0.00 C ATOM 288 C TRP A 18 -0.362 1.221 -5.882 1.00 0.00 C ATOM 289 O TRP A 18 -0.310 0.282 -6.677 1.00 0.00 O ATOM 290 CB TRP A 18 1.658 2.339 -4.918 1.00 0.00 C ATOM 291 CG TRP A 18 2.203 0.946 -4.803 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.855 0.057 -3.842 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.183 0.276 -5.648 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.557 -1.121 -4.050 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.389 -1.033 -5.151 1.00 0.00 C ATOM 296 CE3 TRP A 18 3.905 0.673 -6.788 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.283 -1.917 -5.763 1.00 0.00 C ATOM 298 CZ3 TRP A 18 4.805 -0.212 -7.404 1.00 0.00 C ATOM 299 CH2 TRP A 18 4.994 -1.504 -6.893 1.00 0.00 C ATOM 0 H TRP A 18 0.174 4.263 -5.131 1.00 0.00 H new ATOM 0 HA TRP A 18 1.058 2.367 -6.997 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.466 3.034 -5.146 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.231 2.648 -3.964 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.148 0.236 -3.046 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.470 -1.951 -3.463 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.766 1.665 -7.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.423 -2.911 -5.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.355 0.105 -8.278 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.688 -2.179 -7.372 1.00 0.00 H new ATOM 310 N ALA A 19 -1.208 1.265 -4.862 1.00 0.00 N ATOM 311 CA ALA A 19 -2.148 0.179 -4.624 1.00 0.00 C ATOM 312 C ALA A 19 -3.099 0.026 -5.801 1.00 0.00 C ATOM 313 O ALA A 19 -3.406 -1.088 -6.223 1.00 0.00 O ATOM 314 CB ALA A 19 -2.949 0.447 -3.351 1.00 0.00 C ATOM 0 H ALA A 19 -1.263 2.033 -4.192 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.581 -0.745 -4.507 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.649 -0.371 -3.183 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.269 0.523 -2.503 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.501 1.381 -3.458 1.00 0.00 H new ATOM 320 N LYS A 20 -3.563 1.151 -6.328 1.00 0.00 N ATOM 321 CA LYS A 20 -4.480 1.130 -7.455 1.00 0.00 C ATOM 322 C LYS A 20 -3.817 0.532 -8.695 1.00 0.00 C ATOM 323 O LYS A 20 -4.418 -0.278 -9.400 1.00 0.00 O ATOM 324 CB LYS A 20 -4.956 2.550 -7.759 1.00 0.00 C ATOM 325 CG LYS A 20 -5.999 2.498 -8.874 1.00 0.00 C ATOM 326 CD LYS A 20 -6.509 3.909 -9.179 1.00 0.00 C ATOM 327 CE LYS A 20 -7.557 3.832 -10.292 1.00 0.00 C ATOM 328 NZ LYS A 20 -8.718 3.025 -9.824 1.00 0.00 N ATOM 0 H LYS A 20 -3.320 2.084 -5.994 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.333 0.505 -7.189 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.384 3.003 -6.865 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.114 3.173 -8.060 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.563 2.058 -9.771 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.830 1.858 -8.577 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.943 4.354 -8.284 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.682 4.550 -9.485 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.885 4.834 -10.568 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.123 3.381 -11.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.554 3.254 -10.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.499 2.013 -9.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.913 3.244 -8.826 1.00 0.00 H new ATOM 342 N SER A 21 -2.584 0.952 -8.966 1.00 0.00 N ATOM 343 CA SER A 21 -1.856 0.469 -10.134 1.00 0.00 C ATOM 344 C SER A 21 -1.610 -1.033 -10.057 1.00 0.00 C ATOM 345 O SER A 21 -1.715 -1.737 -11.061 1.00 0.00 O ATOM 346 CB SER A 21 -0.516 1.192 -10.241 1.00 0.00 C ATOM 347 OG SER A 21 0.245 0.944 -9.067 1.00 0.00 O ATOM 0 H SER A 21 -2.070 1.623 -8.395 1.00 0.00 H new ATOM 0 HA SER A 21 -2.465 0.673 -11.015 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.028 0.847 -11.121 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.676 2.263 -10.365 1.00 0.00 H new ATOM 0 HG SER A 21 -0.360 0.756 -8.319 1.00 0.00 H new ATOM 353 N HIS A 22 -1.269 -1.527 -8.863 1.00 0.00 N ATOM 354 CA HIS A 22 -0.996 -2.953 -8.682 1.00 0.00 C ATOM 355 C HIS A 22 -1.870 -3.530 -7.580 1.00 0.00 C ATOM 356 O HIS A 22 -1.460 -3.611 -6.423 1.00 0.00 O ATOM 357 CB HIS A 22 0.479 -3.159 -8.321 1.00 0.00 C ATOM 358 CG HIS A 22 1.345 -2.938 -9.535 1.00 0.00 C ATOM 359 ND1 HIS A 22 1.712 -1.670 -9.961 1.00 0.00 N ATOM 360 CD2 HIS A 22 1.924 -3.812 -10.422 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.479 -1.817 -11.058 1.00 0.00 C ATOM 362 NE2 HIS A 22 2.640 -3.104 -11.382 1.00 0.00 N ATOM 0 H HIS A 22 -1.176 -0.966 -8.016 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.220 -3.467 -9.616 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.767 -2.469 -7.528 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.630 -4.167 -7.936 1.00 0.00 H new ATOM 0 HD1 HIS A 22 1.449 -0.787 -9.523 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.837 -4.888 -10.381 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.912 -0.995 -11.609 1.00 0.00 H new ATOM 371 N VAL A 23 -3.072 -3.945 -7.950 1.00 0.00 N ATOM 372 CA VAL A 23 -3.988 -4.533 -6.990 1.00 0.00 C ATOM 373 C VAL A 23 -3.425 -5.861 -6.501 1.00 0.00 C ATOM 374 O VAL A 23 -3.755 -6.337 -5.415 1.00 0.00 O ATOM 375 CB VAL A 23 -5.363 -4.753 -7.620 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.964 -3.407 -8.023 1.00 0.00 C ATOM 377 CG2 VAL A 23 -5.218 -5.631 -8.862 1.00 0.00 C ATOM 0 H VAL A 23 -3.432 -3.885 -8.902 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.101 -3.850 -6.148 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.017 -5.242 -6.898 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.944 -3.566 -8.472 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.067 -2.776 -7.140 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.310 -2.918 -8.744 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.198 -5.789 -9.312 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.563 -5.139 -9.581 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.789 -6.593 -8.580 1.00 0.00 H new ATOM 387 N GLY A 24 -2.584 -6.466 -7.330 1.00 0.00 N ATOM 388 CA GLY A 24 -1.982 -7.744 -6.982 1.00 0.00 C ATOM 389 C GLY A 24 -1.123 -7.604 -5.729 1.00 0.00 C ATOM 390 O GLY A 24 -1.142 -8.461 -4.851 1.00 0.00 O ATOM 0 H GLY A 24 -2.306 -6.096 -8.239 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.762 -8.487 -6.815 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.372 -8.103 -7.811 1.00 0.00 H new ATOM 394 N LYS A 25 -0.380 -6.511 -5.639 1.00 0.00 N ATOM 395 CA LYS A 25 0.466 -6.278 -4.475 1.00 0.00 C ATOM 396 C LYS A 25 -0.393 -6.176 -3.225 1.00 0.00 C ATOM 397 O LYS A 25 -0.022 -6.687 -2.158 1.00 0.00 O ATOM 398 CB LYS A 25 1.252 -4.977 -4.652 1.00 0.00 C ATOM 399 CG LYS A 25 2.211 -5.095 -5.839 1.00 0.00 C ATOM 400 CD LYS A 25 3.502 -5.807 -5.420 1.00 0.00 C ATOM 401 CE LYS A 25 4.430 -5.904 -6.626 1.00 0.00 C ATOM 402 NZ LYS A 25 4.826 -4.534 -7.048 1.00 0.00 N ATOM 0 H LYS A 25 -0.344 -5.779 -6.348 1.00 0.00 H new ATOM 0 HA LYS A 25 1.161 -7.111 -4.374 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.564 -4.147 -4.812 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.812 -4.756 -3.743 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.731 -5.646 -6.648 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.445 -4.103 -6.225 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.989 -5.259 -4.613 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.276 -6.803 -5.038 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.314 -6.490 -6.374 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.929 -6.420 -7.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.323 -4.281 -7.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.581 -3.856 -6.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.852 -4.506 -7.219 1.00 0.00 H new ATOM 416 N VAL A 26 -1.536 -5.508 -3.367 1.00 0.00 N ATOM 417 CA VAL A 26 -2.454 -5.331 -2.249 1.00 0.00 C ATOM 418 C VAL A 26 -2.936 -6.681 -1.752 1.00 0.00 C ATOM 419 O VAL A 26 -2.954 -6.953 -0.548 1.00 0.00 O ATOM 420 CB VAL A 26 -3.659 -4.499 -2.686 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.698 -4.471 -1.560 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.203 -3.072 -2.992 1.00 0.00 C ATOM 0 H VAL A 26 -1.846 -5.083 -4.241 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.927 -4.815 -1.447 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.103 -4.941 -3.578 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.557 -3.877 -1.872 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.021 -5.488 -1.338 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.256 -4.028 -0.668 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.060 -2.475 -3.304 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.761 -2.632 -2.098 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.463 -3.090 -3.792 1.00 0.00 H new ATOM 432 N TRP A 27 -3.331 -7.520 -2.698 1.00 0.00 N ATOM 433 CA TRP A 27 -3.823 -8.849 -2.367 1.00 0.00 C ATOM 434 C TRP A 27 -2.731 -9.666 -1.683 1.00 0.00 C ATOM 435 O TRP A 27 -2.991 -10.370 -0.710 1.00 0.00 O ATOM 436 CB TRP A 27 -4.298 -9.574 -3.632 1.00 0.00 C ATOM 437 CG TRP A 27 -5.607 -9.001 -4.069 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.828 -8.355 -5.239 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.875 -9.001 -3.355 1.00 0.00 C ATOM 440 NE1 TRP A 27 -7.154 -7.961 -5.287 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.838 -8.334 -4.147 1.00 0.00 C ATOM 442 CE3 TRP A 27 -7.279 -9.509 -2.107 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -9.154 -8.176 -3.717 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.604 -9.352 -1.669 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.538 -8.685 -2.473 1.00 0.00 C ATOM 0 H TRP A 27 -3.321 -7.306 -3.695 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.665 -8.741 -1.683 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.558 -9.467 -4.425 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.403 -10.641 -3.436 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -5.091 -8.177 -6.008 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.574 -7.457 -6.068 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.565 -10.024 -1.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.872 -7.664 -4.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.904 -9.747 -0.709 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.555 -8.564 -2.131 1.00 0.00 H new ATOM 456 N GLU A 28 -1.517 -9.577 -2.217 1.00 0.00 N ATOM 457 CA GLU A 28 -0.385 -10.318 -1.676 1.00 0.00 C ATOM 458 C GLU A 28 -0.121 -9.953 -0.222 1.00 0.00 C ATOM 459 O GLU A 28 0.089 -10.840 0.608 1.00 0.00 O ATOM 460 CB GLU A 28 0.870 -10.021 -2.502 1.00 0.00 C ATOM 461 CG GLU A 28 1.998 -10.969 -2.086 1.00 0.00 C ATOM 462 CD GLU A 28 1.672 -12.389 -2.531 1.00 0.00 C ATOM 463 OE1 GLU A 28 2.391 -13.292 -2.140 1.00 0.00 O ATOM 464 OE2 GLU A 28 0.706 -12.552 -3.260 1.00 0.00 O ATOM 0 H GLU A 28 -1.293 -8.997 -3.026 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.628 -11.379 -1.726 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.655 -10.140 -3.564 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.178 -8.986 -2.353 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.939 -10.646 -2.531 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.130 -10.939 -1.004 1.00 0.00 H new ATOM 471 N TRP A 29 -0.129 -8.657 0.100 1.00 0.00 N ATOM 472 CA TRP A 29 0.125 -8.261 1.481 1.00 0.00 C ATOM 473 C TRP A 29 -1.003 -8.740 2.385 1.00 0.00 C ATOM 474 O TRP A 29 -0.756 -9.182 3.507 1.00 0.00 O ATOM 475 CB TRP A 29 0.264 -6.743 1.657 1.00 0.00 C ATOM 476 CG TRP A 29 1.096 -6.102 0.583 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.706 -5.024 -0.127 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.441 -6.429 0.118 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.703 -4.682 -1.022 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.794 -5.517 -0.911 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.377 -7.417 0.466 1.00 0.00 C ATOM 482 CZ2 TRP A 29 4.026 -5.585 -1.564 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.615 -7.484 -0.186 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.939 -6.573 -1.199 1.00 0.00 C ATOM 0 H TRP A 29 -0.302 -7.891 -0.552 1.00 0.00 H new ATOM 0 HA TRP A 29 1.073 -8.725 1.755 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -0.728 -6.291 1.659 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.712 -6.535 2.629 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.237 -4.509 -0.014 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.639 -3.908 -1.683 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.140 -8.130 1.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.269 -4.879 -2.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.327 -8.246 0.095 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.895 -6.636 -1.697 1.00 0.00 H new ATOM 495 N LEU A 30 -2.244 -8.653 1.907 1.00 0.00 N ATOM 496 CA LEU A 30 -3.373 -9.087 2.729 1.00 0.00 C ATOM 497 C LEU A 30 -3.270 -10.582 3.025 1.00 0.00 C ATOM 498 O LEU A 30 -3.487 -11.013 4.160 1.00 0.00 O ATOM 499 CB LEU A 30 -4.713 -8.765 2.037 1.00 0.00 C ATOM 500 CG LEU A 30 -5.202 -7.354 2.420 1.00 0.00 C ATOM 501 CD1 LEU A 30 -4.349 -6.275 1.747 1.00 0.00 C ATOM 502 CD2 LEU A 30 -6.650 -7.186 1.965 1.00 0.00 C ATOM 0 H LEU A 30 -2.490 -8.297 0.983 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.339 -8.541 3.672 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.594 -8.833 0.956 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.462 -9.504 2.322 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.121 -7.244 3.501 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.716 -5.290 2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.311 -6.382 2.063 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.412 -6.384 0.664 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.002 -6.190 2.233 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.709 -7.313 0.884 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -7.274 -7.935 2.453 1.00 0.00 H new ATOM 514 N LYS A 31 -2.917 -11.368 2.018 1.00 0.00 N ATOM 515 CA LYS A 31 -2.772 -12.806 2.215 1.00 0.00 C ATOM 516 C LYS A 31 -1.708 -13.072 3.269 1.00 0.00 C ATOM 517 O LYS A 31 -1.890 -13.910 4.154 1.00 0.00 O ATOM 518 CB LYS A 31 -2.370 -13.488 0.903 1.00 0.00 C ATOM 519 CG LYS A 31 -2.336 -15.004 1.105 1.00 0.00 C ATOM 520 CD LYS A 31 -1.984 -15.691 -0.215 1.00 0.00 C ATOM 521 CE LYS A 31 -1.967 -17.207 -0.009 1.00 0.00 C ATOM 522 NZ LYS A 31 -1.634 -17.889 -1.293 1.00 0.00 N ATOM 0 H LYS A 31 -2.728 -11.043 1.070 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.728 -13.212 2.546 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.079 -13.231 0.115 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.392 -13.131 0.580 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.602 -15.263 1.868 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.304 -15.355 1.462 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.712 -15.425 -0.982 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.011 -15.350 -0.567 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.235 -17.471 0.754 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.939 -17.545 0.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.624 -18.919 -1.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.348 -17.648 -2.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.697 -17.577 -1.619 1.00 0.00 H new ATOM 536 N SER A 32 -0.598 -12.348 3.174 1.00 0.00 N ATOM 537 CA SER A 32 0.489 -12.511 4.126 1.00 0.00 C ATOM 538 C SER A 32 0.019 -12.193 5.542 1.00 0.00 C ATOM 539 O SER A 32 0.352 -12.904 6.490 1.00 0.00 O ATOM 540 CB SER A 32 1.652 -11.596 3.744 1.00 0.00 C ATOM 541 OG SER A 32 2.717 -11.773 4.669 1.00 0.00 O ATOM 0 H SER A 32 -0.430 -11.648 2.452 1.00 0.00 H new ATOM 0 HA SER A 32 0.822 -13.549 4.099 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.992 -11.824 2.734 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.326 -10.556 3.743 1.00 0.00 H new ATOM 0 HG SER A 32 3.464 -11.188 4.424 1.00 0.00 H new ATOM 547 N GLY A 33 -0.763 -11.124 5.682 1.00 0.00 N ATOM 548 CA GLY A 33 -1.274 -10.725 6.993 1.00 0.00 C ATOM 549 C GLY A 33 -0.490 -9.540 7.546 1.00 0.00 C ATOM 550 O GLY A 33 -0.744 -9.084 8.661 1.00 0.00 O ATOM 0 H GLY A 33 -1.055 -10.523 4.911 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.329 -10.462 6.912 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.207 -11.565 7.685 1.00 0.00 H new ATOM 554 N ALA A 34 0.459 -9.038 6.761 1.00 0.00 N ATOM 555 CA ALA A 34 1.265 -7.899 7.191 1.00 0.00 C ATOM 556 C ALA A 34 0.370 -6.773 7.694 1.00 0.00 C ATOM 557 O ALA A 34 -0.853 -6.893 7.691 1.00 0.00 O ATOM 558 CB ALA A 34 2.119 -7.392 6.030 1.00 0.00 C ATOM 0 H ALA A 34 0.687 -9.397 5.834 1.00 0.00 H new ATOM 0 HA ALA A 34 1.915 -8.225 8.003 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.716 -6.543 6.361 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.780 -8.189 5.689 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.471 -7.082 5.210 1.00 0.00 H new ATOM 564 N THR A 35 0.989 -5.678 8.126 1.00 0.00 N ATOM 565 CA THR A 35 0.239 -4.531 8.633 1.00 0.00 C ATOM 566 C THR A 35 0.209 -3.422 7.588 1.00 0.00 C ATOM 567 O THR A 35 1.093 -3.331 6.747 1.00 0.00 O ATOM 568 CB THR A 35 0.891 -4.017 9.919 1.00 0.00 C ATOM 569 OG1 THR A 35 2.179 -3.490 9.623 1.00 0.00 O ATOM 570 CG2 THR A 35 1.023 -5.175 10.912 1.00 0.00 C ATOM 0 H THR A 35 2.002 -5.560 8.136 1.00 0.00 H new ATOM 0 HA THR A 35 -0.784 -4.841 8.847 1.00 0.00 H new ATOM 0 HB THR A 35 0.275 -3.231 10.355 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.595 -3.160 10.447 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.487 -4.816 11.831 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.035 -5.576 11.137 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.642 -5.959 10.476 1.00 0.00 H new ATOM 578 N TYR A 36 -0.815 -2.587 7.651 1.00 0.00 N ATOM 579 CA TYR A 36 -0.960 -1.501 6.692 1.00 0.00 C ATOM 580 C TYR A 36 0.234 -0.566 6.750 1.00 0.00 C ATOM 581 O TYR A 36 0.727 -0.104 5.714 1.00 0.00 O ATOM 582 CB TYR A 36 -2.231 -0.716 6.997 1.00 0.00 C ATOM 583 CG TYR A 36 -3.346 -1.675 7.336 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.678 -2.713 6.456 1.00 0.00 C ATOM 585 CD2 TYR A 36 -4.052 -1.520 8.533 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.719 -3.594 6.776 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.092 -2.400 8.853 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.424 -3.437 7.974 1.00 0.00 C ATOM 589 OH TYR A 36 -6.448 -4.307 8.286 1.00 0.00 O ATOM 0 H TYR A 36 -1.555 -2.638 8.351 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.019 -1.930 5.692 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.059 -0.033 7.829 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.510 -0.107 6.137 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.132 -2.834 5.532 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.794 -0.720 9.211 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.977 -4.394 6.098 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.638 -2.279 9.777 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.834 -4.061 9.153 1.00 0.00 H new ATOM 599 N GLU A 37 0.690 -0.283 7.962 1.00 0.00 N ATOM 600 CA GLU A 37 1.823 0.606 8.145 1.00 0.00 C ATOM 601 C GLU A 37 3.080 0.011 7.514 1.00 0.00 C ATOM 602 O GLU A 37 3.785 0.661 6.750 1.00 0.00 O ATOM 603 CB GLU A 37 2.064 0.839 9.638 1.00 0.00 C ATOM 604 CG GLU A 37 0.912 1.653 10.236 1.00 0.00 C ATOM 605 CD GLU A 37 1.110 1.791 11.742 1.00 0.00 C ATOM 606 OE1 GLU A 37 0.277 2.420 12.375 1.00 0.00 O ATOM 607 OE2 GLU A 37 2.088 1.261 12.241 1.00 0.00 O ATOM 0 H GLU A 37 0.295 -0.654 8.826 1.00 0.00 H new ATOM 0 HA GLU A 37 1.599 1.555 7.658 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.150 -0.117 10.154 1.00 0.00 H new ATOM 0 HB3 GLU A 37 3.007 1.366 9.784 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.871 2.639 9.773 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.039 1.163 10.028 1.00 0.00 H new ATOM 614 N GLN A 38 3.362 -1.231 7.839 1.00 0.00 N ATOM 615 CA GLN A 38 4.540 -1.886 7.301 1.00 0.00 C ATOM 616 C GLN A 38 4.497 -1.919 5.773 1.00 0.00 C ATOM 617 O GLN A 38 5.515 -1.717 5.112 1.00 0.00 O ATOM 618 CB GLN A 38 4.628 -3.298 7.866 1.00 0.00 C ATOM 619 CG GLN A 38 5.779 -4.047 7.208 1.00 0.00 C ATOM 620 CD GLN A 38 5.972 -5.389 7.902 1.00 0.00 C ATOM 621 OE1 GLN A 38 6.573 -5.450 8.975 1.00 0.00 O ATOM 622 NE2 GLN A 38 5.483 -6.469 7.362 1.00 0.00 N ATOM 0 H GLN A 38 2.800 -1.806 8.467 1.00 0.00 H new ATOM 0 HA GLN A 38 5.426 -1.323 7.593 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.777 -3.259 8.945 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.691 -3.828 7.693 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.570 -4.199 6.149 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.694 -3.458 7.271 1.00 0.00 H new ATOM 0 HE21 GLN A 38 4.986 -6.415 6.473 1.00 0.00 H new ATOM 0 HE22 GLN A 38 5.597 -7.369 7.828 1.00 0.00 H new ATOM 631 N ILE A 39 3.319 -2.188 5.213 1.00 0.00 N ATOM 632 CA ILE A 39 3.168 -2.260 3.766 1.00 0.00 C ATOM 633 C ILE A 39 3.461 -0.901 3.105 1.00 0.00 C ATOM 634 O ILE A 39 4.197 -0.836 2.107 1.00 0.00 O ATOM 635 CB ILE A 39 1.758 -2.748 3.433 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.610 -4.182 3.939 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.563 -2.756 1.915 1.00 0.00 C ATOM 638 CD1 ILE A 39 0.127 -4.535 4.041 1.00 0.00 C ATOM 0 H ILE A 39 2.461 -2.358 5.738 1.00 0.00 H new ATOM 0 HA ILE A 39 3.894 -2.968 3.366 1.00 0.00 H new ATOM 0 HB ILE A 39 1.024 -2.091 3.899 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.113 -4.872 3.262 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.088 -4.286 4.913 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.557 -3.104 1.679 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.698 -1.747 1.525 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.294 -3.423 1.458 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.020 -5.558 4.402 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.363 -3.852 4.736 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.336 -4.447 3.058 1.00 0.00 H new ATOM 650 N LYS A 40 2.949 0.218 3.666 1.00 0.00 N ATOM 651 CA LYS A 40 3.282 1.511 3.053 1.00 0.00 C ATOM 652 C LYS A 40 4.736 1.804 3.252 1.00 0.00 C ATOM 653 O LYS A 40 5.314 2.445 2.403 1.00 0.00 O ATOM 654 CB LYS A 40 2.489 2.728 3.542 1.00 0.00 C ATOM 655 CG LYS A 40 2.575 2.870 5.058 1.00 0.00 C ATOM 656 CD LYS A 40 2.013 4.240 5.463 1.00 0.00 C ATOM 657 CE LYS A 40 2.206 4.469 6.967 1.00 0.00 C ATOM 658 NZ LYS A 40 1.876 5.885 7.302 1.00 0.00 N ATOM 0 H LYS A 40 2.344 0.252 4.487 1.00 0.00 H new ATOM 0 HA LYS A 40 3.008 1.379 2.006 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.874 3.631 3.067 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.446 2.630 3.242 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.012 2.073 5.544 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.610 2.775 5.387 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.515 5.028 4.901 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.954 4.295 5.213 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.567 3.792 7.534 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.235 4.248 7.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.373 5.918 8.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.753 6.439 7.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.271 6.286 6.557 1.00 0.00 H new ATOM 672 N GLU A 41 5.288 1.388 4.394 1.00 0.00 N ATOM 673 CA GLU A 41 6.687 1.638 4.679 1.00 0.00 C ATOM 674 C GLU A 41 7.526 1.046 3.564 1.00 0.00 C ATOM 675 O GLU A 41 8.382 1.726 3.023 1.00 0.00 O ATOM 676 CB GLU A 41 7.087 1.009 6.010 1.00 0.00 C ATOM 677 CG GLU A 41 8.559 1.306 6.294 1.00 0.00 C ATOM 678 CD GLU A 41 8.953 0.712 7.642 1.00 0.00 C ATOM 679 OE1 GLU A 41 10.141 0.632 7.907 1.00 0.00 O ATOM 680 OE2 GLU A 41 8.061 0.344 8.389 1.00 0.00 O ATOM 0 H GLU A 41 4.787 0.882 5.124 1.00 0.00 H new ATOM 0 HA GLU A 41 6.852 2.713 4.745 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.464 1.404 6.813 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.922 -0.068 5.979 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.183 0.887 5.505 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.729 2.383 6.297 1.00 0.00 H new ATOM 687 N TRP A 42 7.262 -0.208 3.213 1.00 0.00 N ATOM 688 CA TRP A 42 8.014 -0.845 2.142 1.00 0.00 C ATOM 689 C TRP A 42 7.839 -0.073 0.841 1.00 0.00 C ATOM 690 O TRP A 42 8.797 0.161 0.107 1.00 0.00 O ATOM 691 CB TRP A 42 7.514 -2.273 1.886 1.00 0.00 C ATOM 692 CG TRP A 42 7.757 -3.200 3.047 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.794 -3.151 3.926 1.00 0.00 C ATOM 694 CD2 TRP A 42 6.946 -4.344 3.443 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.658 -4.191 4.831 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.535 -4.950 4.575 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.761 -4.906 2.929 1.00 0.00 C ATOM 698 CZ2 TRP A 42 6.971 -6.076 5.177 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.188 -6.039 3.533 1.00 0.00 C ATOM 700 CH2 TRP A 42 5.793 -6.623 4.655 1.00 0.00 C ATOM 0 H TRP A 42 6.547 -0.793 3.646 1.00 0.00 H new ATOM 0 HA TRP A 42 9.059 -0.860 2.453 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.446 -2.244 1.669 1.00 0.00 H new ATOM 0 HB3 TRP A 42 8.009 -2.672 1.000 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.591 -2.422 3.919 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.309 -4.373 5.594 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.289 -4.463 2.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.441 -6.523 6.041 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.279 -6.461 3.131 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.351 -7.494 5.116 1.00 0.00 H new ATOM 711 N ILE A 43 6.606 0.305 0.556 1.00 0.00 N ATOM 712 CA ILE A 43 6.306 1.017 -0.685 1.00 0.00 C ATOM 713 C ILE A 43 7.011 2.366 -0.767 1.00 0.00 C ATOM 714 O ILE A 43 7.589 2.710 -1.792 1.00 0.00 O ATOM 715 CB ILE A 43 4.791 1.228 -0.779 1.00 0.00 C ATOM 716 CG1 ILE A 43 4.115 -0.129 -0.968 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.443 2.139 -1.964 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.610 0.010 -0.739 1.00 0.00 C ATOM 0 H ILE A 43 5.799 0.136 1.157 1.00 0.00 H new ATOM 0 HA ILE A 43 6.669 0.411 -1.515 1.00 0.00 H new ATOM 0 HB ILE A 43 4.440 1.703 0.137 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.307 -0.505 -1.973 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.533 -0.855 -0.271 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.363 2.276 -2.013 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.926 3.107 -1.833 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.793 1.682 -2.890 1.00 0.00 H new ATOM 0 HD11 ILE A 43 2.130 -0.959 -0.874 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.428 0.367 0.275 1.00 0.00 H new ATOM 0 HD13 ILE A 43 2.197 0.722 -1.454 1.00 0.00 H new ATOM 730 N GLU A 44 6.978 3.130 0.305 1.00 0.00 N ATOM 731 CA GLU A 44 7.602 4.431 0.281 1.00 0.00 C ATOM 732 C GLU A 44 9.120 4.297 0.203 1.00 0.00 C ATOM 733 O GLU A 44 9.766 5.071 -0.500 1.00 0.00 O ATOM 734 CB GLU A 44 7.105 5.316 1.454 1.00 0.00 C ATOM 735 CG GLU A 44 7.600 4.809 2.831 1.00 0.00 C ATOM 736 CD GLU A 44 8.373 5.899 3.581 1.00 0.00 C ATOM 737 OE1 GLU A 44 9.572 5.999 3.374 1.00 0.00 O ATOM 738 OE2 GLU A 44 7.755 6.616 4.352 1.00 0.00 O ATOM 0 H GLU A 44 6.534 2.877 1.188 1.00 0.00 H new ATOM 0 HA GLU A 44 7.298 4.956 -0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.448 6.340 1.303 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.015 5.341 1.450 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.748 4.487 3.430 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.239 3.937 2.692 1.00 0.00 H new ATOM 745 N ASN A 45 9.698 3.293 0.868 1.00 0.00 N ATOM 746 CA ASN A 45 11.135 3.096 0.791 1.00 0.00 C ATOM 747 C ASN A 45 11.551 2.775 -0.644 1.00 0.00 C ATOM 748 O ASN A 45 12.561 3.285 -1.131 1.00 0.00 O ATOM 749 CB ASN A 45 11.556 1.945 1.697 1.00 0.00 C ATOM 750 CG ASN A 45 13.062 1.737 1.598 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.811 2.695 1.399 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.547 0.537 1.724 1.00 0.00 N ATOM 0 H ASN A 45 9.200 2.621 1.452 1.00 0.00 H new ATOM 0 HA ASN A 45 11.624 4.015 1.114 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.276 2.160 2.728 1.00 0.00 H new ATOM 0 HB3 ASN A 45 11.034 1.033 1.409 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.553 0.384 1.658 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.921 -0.251 1.889 1.00 0.00 H new