USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 251 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 10 SER OG : rot -125:sc= 0.882 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.0534 X(o=-0.053,f=-0.053) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 38 HIS : no HD1:sc= 0.866 K(o=0.87,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -6.812 -1.155 6.290 1.00 0.00 N ATOM 2 CA SER A 10 -8.211 -1.538 6.527 1.00 0.00 C ATOM 3 C SER A 10 -9.006 -1.517 5.224 1.00 0.00 C ATOM 4 O SER A 10 -9.631 -0.531 4.829 1.00 0.00 O ATOM 5 CB SER A 10 -8.857 -0.706 7.647 1.00 0.00 C ATOM 6 OG SER A 10 -8.756 0.694 7.427 1.00 0.00 O ATOM 0 HA SER A 10 -8.225 -2.566 6.888 1.00 0.00 H new ATOM 0 HB2 SER A 10 -9.908 -0.980 7.735 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.383 -0.954 8.596 1.00 0.00 H new ATOM 0 HG SER A 10 -8.333 1.117 8.203 1.00 0.00 H new ATOM 12 N CYS A 11 -8.890 -2.635 4.519 1.00 0.00 N ATOM 13 CA CYS A 11 -9.294 -2.888 3.149 1.00 0.00 C ATOM 14 C CYS A 11 -9.612 -4.395 3.032 1.00 0.00 C ATOM 15 O CYS A 11 -9.594 -5.090 4.061 1.00 0.00 O ATOM 16 CB CYS A 11 -8.117 -2.423 2.281 1.00 0.00 C ATOM 17 SG CYS A 11 -8.642 -1.380 0.897 1.00 0.00 S ATOM 0 H CYS A 11 -8.469 -3.465 4.936 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.189 -2.357 2.826 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.410 -1.870 2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.589 -3.295 1.894 1.00 0.00 H new ATOM 22 N PRO A 12 -9.921 -4.956 1.846 1.00 0.00 N ATOM 23 CA PRO A 12 -10.095 -6.400 1.744 1.00 0.00 C ATOM 24 C PRO A 12 -8.797 -7.158 2.088 1.00 0.00 C ATOM 25 O PRO A 12 -7.709 -6.573 2.013 1.00 0.00 O ATOM 26 CB PRO A 12 -10.540 -6.675 0.300 1.00 0.00 C ATOM 27 CG PRO A 12 -10.962 -5.307 -0.238 1.00 0.00 C ATOM 28 CD PRO A 12 -10.075 -4.341 0.541 1.00 0.00 C ATOM 0 HA PRO A 12 -10.837 -6.754 2.460 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.729 -7.101 -0.291 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.365 -7.386 0.268 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.798 -5.228 -1.313 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.020 -5.114 -0.062 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.111 -4.205 0.051 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.535 -3.356 0.619 1.00 0.00 H new ATOM 36 N PRO A 13 -8.863 -8.453 2.440 1.00 0.00 N ATOM 37 CA PRO A 13 -7.674 -9.265 2.674 1.00 0.00 C ATOM 38 C PRO A 13 -6.669 -9.228 1.527 1.00 0.00 C ATOM 39 O PRO A 13 -7.009 -9.272 0.340 1.00 0.00 O ATOM 40 CB PRO A 13 -8.179 -10.683 2.951 1.00 0.00 C ATOM 41 CG PRO A 13 -9.547 -10.417 3.567 1.00 0.00 C ATOM 42 CD PRO A 13 -10.056 -9.216 2.769 1.00 0.00 C ATOM 0 HA PRO A 13 -7.112 -8.866 3.519 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.250 -11.276 2.039 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.523 -11.224 3.633 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.209 -11.277 3.467 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.474 -10.193 4.631 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.582 -9.534 1.869 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.757 -8.621 3.355 1.00 0.00 H new ATOM 50 N GLY A 14 -5.407 -9.124 1.928 1.00 0.00 N ATOM 51 CA GLY A 14 -4.268 -8.962 1.036 1.00 0.00 C ATOM 52 C GLY A 14 -4.171 -7.591 0.349 1.00 0.00 C ATOM 53 O GLY A 14 -3.491 -7.497 -0.672 1.00 0.00 O ATOM 0 H GLY A 14 -5.142 -9.151 2.913 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.354 -9.132 1.604 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.314 -9.734 0.268 1.00 0.00 H new ATOM 57 N GLN A 15 -4.819 -6.538 0.865 1.00 0.00 N ATOM 58 CA GLN A 15 -4.746 -5.154 0.388 1.00 0.00 C ATOM 59 C GLN A 15 -4.488 -4.188 1.555 1.00 0.00 C ATOM 60 O GLN A 15 -5.199 -4.196 2.563 1.00 0.00 O ATOM 61 CB GLN A 15 -6.006 -4.769 -0.402 1.00 0.00 C ATOM 62 CG GLN A 15 -5.836 -5.125 -1.885 1.00 0.00 C ATOM 63 CD GLN A 15 -7.165 -5.372 -2.572 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.696 -4.550 -3.308 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.732 -6.539 -2.368 1.00 0.00 N ATOM 0 H GLN A 15 -5.440 -6.636 1.668 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.902 -5.076 -0.298 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.872 -5.289 0.007 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.197 -3.701 -0.297 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.311 -4.316 -2.393 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.212 -6.015 -1.974 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.287 -7.222 -1.754 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.617 -6.763 -2.823 1.00 0.00 H new ATOM 74 N PHE A 16 -3.475 -3.338 1.395 1.00 0.00 N ATOM 75 CA PHE A 16 -3.087 -2.264 2.338 1.00 0.00 C ATOM 76 C PHE A 16 -3.053 -0.874 1.666 1.00 0.00 C ATOM 77 O PHE A 16 -3.049 -0.787 0.438 1.00 0.00 O ATOM 78 CB PHE A 16 -1.723 -2.600 2.976 1.00 0.00 C ATOM 79 CG PHE A 16 -0.534 -2.235 2.103 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.257 -2.996 0.961 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.236 -1.087 2.367 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.760 -2.618 0.080 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.240 -0.683 1.468 1.00 0.00 C ATOM 84 CZ PHE A 16 1.504 -1.456 0.320 1.00 0.00 C ATOM 0 H PHE A 16 -2.871 -3.371 0.574 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.848 -2.213 3.116 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.638 -2.076 3.928 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.687 -3.667 3.195 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.836 -3.885 0.759 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.055 -0.513 3.264 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.973 -3.224 -0.788 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.807 0.217 1.657 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.276 -1.154 -0.372 1.00 0.00 H new ATOM 94 N ARG A 17 -2.986 0.223 2.438 1.00 0.00 N ATOM 95 CA ARG A 17 -2.815 1.596 1.916 1.00 0.00 C ATOM 96 C ARG A 17 -1.413 2.172 2.137 1.00 0.00 C ATOM 97 O ARG A 17 -0.761 1.899 3.146 1.00 0.00 O ATOM 98 CB ARG A 17 -3.909 2.527 2.458 1.00 0.00 C ATOM 99 CG ARG A 17 -3.865 2.778 3.977 1.00 0.00 C ATOM 100 CD ARG A 17 -4.977 3.734 4.432 1.00 0.00 C ATOM 101 NE ARG A 17 -6.326 3.171 4.242 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.012 2.401 5.058 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.539 1.983 6.195 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.211 2.026 4.736 1.00 0.00 N ATOM 0 H ARG A 17 -3.049 0.185 3.455 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.926 1.527 0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.834 3.486 1.945 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.881 2.105 2.204 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.963 1.829 4.505 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.895 3.194 4.248 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.834 3.976 5.485 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.897 4.668 3.877 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.787 3.410 3.364 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.599 2.251 6.486 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.108 1.387 6.796 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.620 2.328 3.852 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.745 1.429 5.367 1.00 0.00 H new ATOM 118 N CYS A 18 -0.979 2.993 1.184 1.00 0.00 N ATOM 119 CA CYS A 18 0.375 3.542 1.091 1.00 0.00 C ATOM 120 C CYS A 18 0.559 4.885 1.817 1.00 0.00 C ATOM 121 O CYS A 18 0.956 4.942 2.981 1.00 0.00 O ATOM 122 CB CYS A 18 0.739 3.650 -0.399 1.00 0.00 C ATOM 123 SG CYS A 18 1.411 2.129 -1.086 1.00 0.00 S ATOM 0 H CYS A 18 -1.583 3.308 0.425 1.00 0.00 H new ATOM 0 HA CYS A 18 1.053 2.863 1.608 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.150 3.932 -0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.467 4.451 -0.530 1.00 0.00 H new ATOM 128 N SER A 19 0.312 5.968 1.085 1.00 0.00 N ATOM 129 CA SER A 19 0.806 7.336 1.344 1.00 0.00 C ATOM 130 C SER A 19 -0.249 8.313 1.866 1.00 0.00 C ATOM 131 O SER A 19 -0.132 9.537 1.778 1.00 0.00 O ATOM 132 CB SER A 19 1.542 7.859 0.103 1.00 0.00 C ATOM 133 OG SER A 19 0.682 7.827 -1.028 1.00 0.00 O ATOM 0 H SER A 19 -0.269 5.922 0.248 1.00 0.00 H new ATOM 0 HA SER A 19 1.509 7.267 2.174 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.886 8.878 0.278 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.427 7.252 -0.087 1.00 0.00 H new ATOM 0 HG SER A 19 1.162 8.164 -1.813 1.00 0.00 H new ATOM 139 N GLU A 20 -1.270 7.729 2.472 1.00 0.00 N ATOM 140 CA GLU A 20 -2.415 8.377 3.114 1.00 0.00 C ATOM 141 C GLU A 20 -2.817 7.577 4.379 1.00 0.00 C ATOM 142 O GLU A 20 -3.106 6.380 4.262 1.00 0.00 O ATOM 143 CB GLU A 20 -3.548 8.461 2.079 1.00 0.00 C ATOM 144 CG GLU A 20 -4.759 9.291 2.526 1.00 0.00 C ATOM 145 CD GLU A 20 -4.537 10.799 2.290 1.00 0.00 C ATOM 146 OE1 GLU A 20 -3.911 11.470 3.143 1.00 0.00 O ATOM 147 OE2 GLU A 20 -4.993 11.327 1.245 1.00 0.00 O ATOM 0 H GLU A 20 -1.330 6.713 2.536 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.175 9.388 3.445 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.151 8.888 1.158 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.883 7.451 1.843 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.645 8.964 1.981 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.951 9.113 3.584 1.00 0.00 H new ATOM 154 N PRO A 21 -2.784 8.167 5.591 1.00 0.00 N ATOM 155 CA PRO A 21 -3.079 7.468 6.849 1.00 0.00 C ATOM 156 C PRO A 21 -4.582 7.171 7.049 1.00 0.00 C ATOM 157 O PRO A 21 -5.425 7.687 6.305 1.00 0.00 O ATOM 158 CB PRO A 21 -2.547 8.406 7.943 1.00 0.00 C ATOM 159 CG PRO A 21 -2.742 9.792 7.334 1.00 0.00 C ATOM 160 CD PRO A 21 -2.412 9.548 5.864 1.00 0.00 C ATOM 0 HA PRO A 21 -2.611 6.484 6.865 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.101 8.293 8.875 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.499 8.209 8.169 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -3.761 10.156 7.468 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.078 10.531 7.783 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.963 10.235 5.222 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.352 9.712 5.670 1.00 0.00 H new ATOM 168 N PRO A 22 -4.950 6.364 8.070 1.00 0.00 N ATOM 169 CA PRO A 22 -6.338 6.160 8.488 1.00 0.00 C ATOM 170 C PRO A 22 -7.121 7.443 8.804 1.00 0.00 C ATOM 171 O PRO A 22 -6.578 8.543 8.932 1.00 0.00 O ATOM 172 CB PRO A 22 -6.286 5.251 9.717 1.00 0.00 C ATOM 173 CG PRO A 22 -4.995 4.478 9.509 1.00 0.00 C ATOM 174 CD PRO A 22 -4.073 5.515 8.866 1.00 0.00 C ATOM 0 HA PRO A 22 -6.883 5.721 7.653 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -6.269 5.824 10.644 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.150 4.589 9.767 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.590 4.107 10.451 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.142 3.613 8.863 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.544 6.095 9.623 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.316 5.037 8.244 1.00 0.00 H new ATOM 182 N GLY A 23 -8.440 7.282 8.907 1.00 0.00 N ATOM 183 CA GLY A 23 -9.435 8.367 8.915 1.00 0.00 C ATOM 184 C GLY A 23 -9.692 9.010 7.540 1.00 0.00 C ATOM 185 O GLY A 23 -10.700 9.696 7.358 1.00 0.00 O ATOM 0 H GLY A 23 -8.866 6.359 8.991 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.377 7.976 9.300 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.104 9.141 9.607 1.00 0.00 H new ATOM 189 N ALA A 24 -8.827 8.737 6.558 1.00 0.00 N ATOM 190 CA ALA A 24 -8.971 9.045 5.138 1.00 0.00 C ATOM 191 C ALA A 24 -8.730 7.755 4.327 1.00 0.00 C ATOM 192 O ALA A 24 -7.654 7.528 3.770 1.00 0.00 O ATOM 193 CB ALA A 24 -8.025 10.202 4.778 1.00 0.00 C ATOM 0 H ALA A 24 -7.946 8.261 6.752 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.977 9.385 4.892 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.126 10.439 3.719 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.281 11.079 5.372 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.996 9.909 4.988 1.00 0.00 H new ATOM 199 N HIS A 25 -9.736 6.867 4.325 1.00 0.00 N ATOM 200 CA HIS A 25 -9.665 5.455 3.929 1.00 0.00 C ATOM 201 C HIS A 25 -9.036 5.179 2.556 1.00 0.00 C ATOM 202 O HIS A 25 -8.299 4.200 2.406 1.00 0.00 O ATOM 203 CB HIS A 25 -11.085 4.878 4.020 1.00 0.00 C ATOM 204 CG HIS A 25 -11.685 4.927 5.406 1.00 0.00 C ATOM 205 ND1 HIS A 25 -11.214 4.252 6.520 1.00 0.00 N ATOM 206 CD2 HIS A 25 -12.797 5.635 5.774 1.00 0.00 C ATOM 207 CE1 HIS A 25 -12.029 4.553 7.553 1.00 0.00 C ATOM 208 NE2 HIS A 25 -12.996 5.393 7.124 1.00 0.00 N ATOM 0 H HIS A 25 -10.676 7.133 4.618 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.979 4.961 4.617 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.733 5.427 3.336 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.067 3.842 3.680 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -13.402 6.261 5.136 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -11.925 4.181 8.562 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -13.745 5.783 7.696 1.00 0.00 H new ATOM 217 N GLY A 26 -9.297 6.058 1.594 1.00 0.00 N ATOM 218 CA GLY A 26 -8.663 6.105 0.275 1.00 0.00 C ATOM 219 C GLY A 26 -8.826 4.825 -0.554 1.00 0.00 C ATOM 220 O GLY A 26 -9.809 4.090 -0.427 1.00 0.00 O ATOM 0 H GLY A 26 -9.991 6.795 1.716 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -9.080 6.942 -0.285 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.600 6.307 0.404 1.00 0.00 H new ATOM 224 N GLU A 27 -7.856 4.583 -1.434 1.00 0.00 N ATOM 225 CA GLU A 27 -7.754 3.405 -2.304 1.00 0.00 C ATOM 226 C GLU A 27 -6.377 2.756 -2.183 1.00 0.00 C ATOM 227 O GLU A 27 -5.327 3.319 -2.504 1.00 0.00 O ATOM 228 CB GLU A 27 -8.096 3.751 -3.763 1.00 0.00 C ATOM 229 CG GLU A 27 -9.569 4.139 -3.949 1.00 0.00 C ATOM 230 CD GLU A 27 -9.893 4.381 -5.436 1.00 0.00 C ATOM 231 OE1 GLU A 27 -10.278 3.416 -6.144 1.00 0.00 O ATOM 232 OE2 GLU A 27 -9.775 5.537 -5.911 1.00 0.00 O ATOM 0 H GLU A 27 -7.081 5.232 -1.569 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.492 2.676 -1.969 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -7.463 4.574 -4.095 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.867 2.896 -4.399 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -10.209 3.348 -3.558 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.787 5.039 -3.374 1.00 0.00 H new ATOM 239 N CYS A 28 -6.445 1.550 -1.641 1.00 0.00 N ATOM 240 CA CYS A 28 -5.406 0.608 -1.306 1.00 0.00 C ATOM 241 C CYS A 28 -4.692 0.006 -2.536 1.00 0.00 C ATOM 242 O CYS A 28 -5.029 0.288 -3.691 1.00 0.00 O ATOM 243 CB CYS A 28 -6.163 -0.479 -0.541 1.00 0.00 C ATOM 244 SG CYS A 28 -7.256 0.095 0.788 1.00 0.00 S ATOM 0 H CYS A 28 -7.357 1.165 -1.396 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.604 1.084 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.759 -1.048 -1.254 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.435 -1.168 -0.113 1.00 0.00 H new ATOM 249 N TYR A 29 -3.741 -0.887 -2.273 1.00 0.00 N ATOM 250 CA TYR A 29 -2.969 -1.660 -3.247 1.00 0.00 C ATOM 251 C TYR A 29 -2.729 -3.075 -2.691 1.00 0.00 C ATOM 252 O TYR A 29 -2.799 -3.264 -1.470 1.00 0.00 O ATOM 253 CB TYR A 29 -1.626 -0.948 -3.525 1.00 0.00 C ATOM 254 CG TYR A 29 -1.713 0.461 -4.098 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.861 0.671 -5.485 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.619 1.574 -3.235 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.949 1.979 -6.001 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.710 2.883 -3.745 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.882 3.089 -5.132 1.00 0.00 C ATOM 260 OH TYR A 29 -1.974 4.349 -5.641 1.00 0.00 O ATOM 0 H TYR A 29 -3.471 -1.105 -1.314 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.520 -1.737 -4.184 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.063 -0.904 -2.593 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.050 -1.563 -4.216 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.907 -0.175 -6.155 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.476 1.420 -2.176 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.068 2.133 -7.063 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.648 3.729 -3.076 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.911 5.001 -4.912 1.00 0.00 H new ATOM 270 N PRO A 30 -2.469 -4.093 -3.533 1.00 0.00 N ATOM 271 CA PRO A 30 -2.200 -5.442 -3.040 1.00 0.00 C ATOM 272 C PRO A 30 -0.962 -5.483 -2.142 1.00 0.00 C ATOM 273 O PRO A 30 0.019 -4.795 -2.393 1.00 0.00 O ATOM 274 CB PRO A 30 -1.982 -6.313 -4.277 1.00 0.00 C ATOM 275 CG PRO A 30 -2.567 -5.500 -5.432 1.00 0.00 C ATOM 276 CD PRO A 30 -2.355 -4.055 -4.986 1.00 0.00 C ATOM 0 HA PRO A 30 -3.033 -5.796 -2.433 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.923 -6.519 -4.434 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.483 -7.276 -4.177 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.056 -5.710 -6.372 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.623 -5.723 -5.587 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.378 -3.684 -5.297 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.101 -3.392 -5.424 1.00 0.00 H new ATOM 284 N GLN A 31 -0.948 -6.379 -1.162 1.00 0.00 N ATOM 285 CA GLN A 31 0.251 -6.726 -0.380 1.00 0.00 C ATOM 286 C GLN A 31 1.227 -7.626 -1.158 1.00 0.00 C ATOM 287 O GLN A 31 2.320 -7.935 -0.690 1.00 0.00 O ATOM 288 CB GLN A 31 -0.160 -7.407 0.935 1.00 0.00 C ATOM 289 CG GLN A 31 -0.971 -6.492 1.868 1.00 0.00 C ATOM 290 CD GLN A 31 -1.619 -7.229 3.041 1.00 0.00 C ATOM 291 OE1 GLN A 31 -2.774 -7.008 3.378 1.00 0.00 O ATOM 292 NE2 GLN A 31 -0.931 -8.133 3.708 1.00 0.00 N ATOM 0 H GLN A 31 -1.779 -6.898 -0.877 1.00 0.00 H new ATOM 0 HA GLN A 31 0.776 -5.795 -0.167 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.749 -8.295 0.707 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.736 -7.744 1.457 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.316 -5.713 2.257 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.749 -5.995 1.289 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.034 -8.335 3.446 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.363 -8.631 4.486 1.00 0.00 H new ATOM 301 N ASP A 32 0.873 -7.997 -2.386 1.00 0.00 N ATOM 302 CA ASP A 32 1.828 -8.409 -3.412 1.00 0.00 C ATOM 303 C ASP A 32 2.806 -7.282 -3.752 1.00 0.00 C ATOM 304 O ASP A 32 3.998 -7.495 -3.968 1.00 0.00 O ATOM 305 CB ASP A 32 1.033 -8.814 -4.656 1.00 0.00 C ATOM 306 CG ASP A 32 1.851 -9.693 -5.616 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.240 -10.820 -5.224 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.081 -9.271 -6.774 1.00 0.00 O ATOM 0 H ASP A 32 -0.097 -8.020 -2.701 1.00 0.00 H new ATOM 0 HA ASP A 32 2.421 -9.246 -3.043 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.136 -9.352 -4.351 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.704 -7.917 -5.181 1.00 0.00 H new ATOM 313 N TRP A 33 2.275 -6.063 -3.711 1.00 0.00 N ATOM 314 CA TRP A 33 2.953 -4.778 -3.780 1.00 0.00 C ATOM 315 C TRP A 33 3.286 -4.240 -2.390 1.00 0.00 C ATOM 316 O TRP A 33 3.125 -3.061 -2.090 1.00 0.00 O ATOM 317 CB TRP A 33 2.165 -3.760 -4.609 1.00 0.00 C ATOM 318 CG TRP A 33 1.647 -4.114 -5.979 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.692 -5.319 -6.598 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.939 -3.229 -6.902 1.00 0.00 C ATOM 321 NE1 TRP A 33 1.022 -5.253 -7.805 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.513 -3.994 -8.030 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.602 -1.857 -6.894 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.254 -3.445 -9.067 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.145 -1.289 -7.945 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.596 -2.083 -9.014 1.00 0.00 C ATOM 0 H TRP A 33 1.266 -5.942 -3.620 1.00 0.00 H new ATOM 0 HA TRP A 33 3.899 -4.944 -4.296 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.306 -3.457 -4.011 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.800 -2.881 -4.724 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.179 -6.200 -6.206 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.918 -6.038 -8.448 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.921 -1.235 -6.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.577 -4.060 -9.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.373 -0.234 -7.929 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.204 -1.647 -9.793 1.00 0.00 H new ATOM 337 N LEU A 34 3.777 -5.148 -1.555 1.00 0.00 N ATOM 338 CA LEU A 34 4.475 -4.928 -0.292 1.00 0.00 C ATOM 339 C LEU A 34 5.722 -5.835 -0.275 1.00 0.00 C ATOM 340 O LEU A 34 5.615 -7.057 -0.162 1.00 0.00 O ATOM 341 CB LEU A 34 3.491 -5.188 0.865 1.00 0.00 C ATOM 342 CG LEU A 34 4.026 -4.751 2.238 1.00 0.00 C ATOM 343 CD1 LEU A 34 3.947 -3.236 2.417 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.201 -5.397 3.353 1.00 0.00 C ATOM 0 H LEU A 34 3.690 -6.143 -1.761 1.00 0.00 H new ATOM 0 HA LEU A 34 4.823 -3.902 -0.175 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.559 -4.661 0.663 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.255 -6.252 0.898 1.00 0.00 H new ATOM 0 HG LEU A 34 5.068 -5.067 2.291 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.334 -2.965 3.399 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.541 -2.747 1.645 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.909 -2.913 2.334 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.588 -5.081 4.322 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.160 -5.089 3.260 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.267 -6.482 3.272 1.00 0.00 H new ATOM 356 N CYS A 35 6.901 -5.236 -0.463 1.00 0.00 N ATOM 357 CA CYS A 35 8.172 -5.852 -0.826 1.00 0.00 C ATOM 358 C CYS A 35 8.041 -6.746 -2.070 1.00 0.00 C ATOM 359 O CYS A 35 8.192 -7.970 -2.030 1.00 0.00 O ATOM 360 CB CYS A 35 8.761 -6.486 0.412 1.00 0.00 C ATOM 361 SG CYS A 35 10.352 -7.319 0.283 1.00 0.00 S ATOM 0 H CYS A 35 6.994 -4.226 -0.356 1.00 0.00 H new ATOM 0 HA CYS A 35 8.898 -5.110 -1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.856 -5.707 1.169 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.038 -7.210 0.788 1.00 0.00 H new ATOM 366 N ASP A 36 7.740 -6.100 -3.199 1.00 0.00 N ATOM 367 CA ASP A 36 7.741 -6.738 -4.524 1.00 0.00 C ATOM 368 C ASP A 36 9.162 -6.807 -5.120 1.00 0.00 C ATOM 369 O ASP A 36 9.402 -7.502 -6.111 1.00 0.00 O ATOM 370 CB ASP A 36 6.793 -5.963 -5.456 1.00 0.00 C ATOM 371 CG ASP A 36 6.550 -6.672 -6.803 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.251 -7.891 -6.821 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.621 -5.997 -7.859 1.00 0.00 O ATOM 0 H ASP A 36 7.486 -5.112 -3.223 1.00 0.00 H new ATOM 0 HA ASP A 36 7.391 -7.765 -4.419 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.838 -5.818 -4.952 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.208 -4.973 -5.644 1.00 0.00 H new ATOM 378 N GLY A 37 10.113 -6.073 -4.526 1.00 0.00 N ATOM 379 CA GLY A 37 11.439 -5.804 -5.095 1.00 0.00 C ATOM 380 C GLY A 37 11.475 -4.600 -6.044 1.00 0.00 C ATOM 381 O GLY A 37 12.470 -4.346 -6.729 1.00 0.00 O ATOM 0 H GLY A 37 9.977 -5.639 -3.613 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.145 -5.635 -4.282 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.779 -6.689 -5.633 1.00 0.00 H new ATOM 385 N HIS A 38 10.346 -3.904 -6.109 1.00 0.00 N ATOM 386 CA HIS A 38 9.972 -2.784 -6.957 1.00 0.00 C ATOM 387 C HIS A 38 9.027 -1.861 -6.163 1.00 0.00 C ATOM 388 O HIS A 38 7.990 -2.355 -5.712 1.00 0.00 O ATOM 389 CB HIS A 38 9.281 -3.382 -8.186 1.00 0.00 C ATOM 390 CG HIS A 38 8.465 -2.385 -8.970 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.928 -1.428 -9.856 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.135 -2.163 -8.759 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.882 -0.627 -10.160 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.777 -1.072 -9.524 1.00 0.00 N ATOM 0 H HIS A 38 9.575 -4.146 -5.487 1.00 0.00 H new ATOM 0 HA HIS A 38 10.829 -2.188 -7.271 1.00 0.00 H new ATOM 0 HB2 HIS A 38 10.037 -3.815 -8.842 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.632 -4.197 -7.866 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.484 -2.735 -8.114 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.924 0.234 -10.810 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.842 -0.672 -9.596 1.00 0.00 H new ATOM 403 N PRO A 39 9.345 -0.567 -5.955 1.00 0.00 N ATOM 404 CA PRO A 39 8.462 0.339 -5.230 1.00 0.00 C ATOM 405 C PRO A 39 7.230 0.696 -6.051 1.00 0.00 C ATOM 406 O PRO A 39 7.290 0.780 -7.278 1.00 0.00 O ATOM 407 CB PRO A 39 9.244 1.612 -4.961 1.00 0.00 C ATOM 408 CG PRO A 39 10.559 1.480 -5.739 1.00 0.00 C ATOM 409 CD PRO A 39 10.450 0.174 -6.532 1.00 0.00 C ATOM 0 HA PRO A 39 8.129 -0.144 -4.311 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.685 2.489 -5.288 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.433 1.734 -3.895 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.705 2.330 -6.405 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.413 1.455 -5.062 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.272 0.375 -7.588 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.376 -0.397 -6.468 1.00 0.00 H new ATOM 417 N ASP A 40 6.144 1.039 -5.371 1.00 0.00 N ATOM 418 CA ASP A 40 4.930 1.528 -6.028 1.00 0.00 C ATOM 419 C ASP A 40 4.139 2.486 -5.125 1.00 0.00 C ATOM 420 O ASP A 40 3.052 2.929 -5.498 1.00 0.00 O ATOM 421 CB ASP A 40 4.072 0.336 -6.513 1.00 0.00 C ATOM 422 CG ASP A 40 3.607 0.541 -7.967 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.573 1.212 -8.200 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.291 0.040 -8.896 1.00 0.00 O ATOM 0 H ASP A 40 6.075 0.988 -4.355 1.00 0.00 H new ATOM 0 HA ASP A 40 5.221 2.110 -6.903 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.650 -0.585 -6.439 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.204 0.221 -5.863 1.00 0.00 H new ATOM 429 N CYS A 41 4.665 2.831 -3.935 1.00 0.00 N ATOM 430 CA CYS A 41 3.835 3.457 -2.886 1.00 0.00 C ATOM 431 C CYS A 41 3.479 4.944 -3.081 1.00 0.00 C ATOM 432 O CYS A 41 3.095 5.643 -2.145 1.00 0.00 O ATOM 433 CB CYS A 41 4.371 3.166 -1.488 1.00 0.00 C ATOM 434 SG CYS A 41 3.317 2.179 -0.364 1.00 0.00 S ATOM 0 H CYS A 41 5.642 2.691 -3.677 1.00 0.00 H new ATOM 0 HA CYS A 41 2.870 2.962 -2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.324 2.649 -1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.578 4.120 -1.003 1.00 0.00 H new ATOM 439 N ASP A 42 3.768 5.456 -4.268 1.00 0.00 N ATOM 440 CA ASP A 42 4.091 6.846 -4.639 1.00 0.00 C ATOM 441 C ASP A 42 5.181 7.541 -3.789 1.00 0.00 C ATOM 442 O ASP A 42 5.632 8.645 -4.099 1.00 0.00 O ATOM 443 CB ASP A 42 2.797 7.663 -4.795 1.00 0.00 C ATOM 444 CG ASP A 42 3.008 8.987 -5.554 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.443 8.949 -6.731 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.690 10.067 -4.999 1.00 0.00 O ATOM 0 H ASP A 42 3.787 4.852 -5.090 1.00 0.00 H new ATOM 0 HA ASP A 42 4.584 6.794 -5.609 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.056 7.062 -5.323 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.388 7.878 -3.808 1.00 0.00 H new ATOM 451 N ASP A 43 5.694 6.831 -2.787 1.00 0.00 N ATOM 452 CA ASP A 43 6.941 7.072 -2.064 1.00 0.00 C ATOM 453 C ASP A 43 7.879 5.860 -2.062 1.00 0.00 C ATOM 454 O ASP A 43 9.000 5.918 -1.561 1.00 0.00 O ATOM 455 CB ASP A 43 6.635 7.560 -0.646 1.00 0.00 C ATOM 456 CG ASP A 43 7.640 8.577 -0.063 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.527 9.095 -0.785 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.500 8.909 1.139 1.00 0.00 O ATOM 0 H ASP A 43 5.210 6.007 -2.431 1.00 0.00 H new ATOM 0 HA ASP A 43 7.483 7.854 -2.596 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.643 8.012 -0.642 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.594 6.695 0.016 1.00 0.00 H new ATOM 463 N GLY A 44 7.411 4.743 -2.625 1.00 0.00 N ATOM 464 CA GLY A 44 8.128 3.463 -2.539 1.00 0.00 C ATOM 465 C GLY A 44 8.174 2.847 -1.147 1.00 0.00 C ATOM 466 O GLY A 44 8.938 1.917 -0.908 1.00 0.00 O ATOM 0 H GLY A 44 6.536 4.697 -3.147 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.658 2.753 -3.219 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.150 3.611 -2.889 1.00 0.00 H new ATOM 470 N ARG A 45 7.327 3.327 -0.239 1.00 0.00 N ATOM 471 CA ARG A 45 7.231 2.885 1.162 1.00 0.00 C ATOM 472 C ARG A 45 6.519 1.546 1.309 1.00 0.00 C ATOM 473 O ARG A 45 6.291 1.080 2.424 1.00 0.00 O ATOM 474 CB ARG A 45 6.681 3.999 2.079 1.00 0.00 C ATOM 475 CG ARG A 45 5.254 4.471 1.756 1.00 0.00 C ATOM 476 CD ARG A 45 4.712 5.458 2.795 1.00 0.00 C ATOM 477 NE ARG A 45 4.280 4.768 4.025 1.00 0.00 N ATOM 478 CZ ARG A 45 3.888 5.326 5.158 1.00 0.00 C ATOM 479 NH1 ARG A 45 3.873 6.618 5.328 1.00 0.00 N ATOM 480 NH2 ARG A 45 3.504 4.585 6.157 1.00 0.00 N ATOM 0 H ARG A 45 6.659 4.065 -0.462 1.00 0.00 H new ATOM 0 HA ARG A 45 8.246 2.694 1.512 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.704 3.643 3.109 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.351 4.857 2.023 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.245 4.942 0.773 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.593 3.606 1.702 1.00 0.00 H new ATOM 0 HD2 ARG A 45 5.482 6.190 3.039 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.872 6.008 2.371 1.00 0.00 H new ATOM 0 HE ARG A 45 4.284 3.748 3.999 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.170 7.235 4.572 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.564 7.012 6.217 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.505 3.569 6.068 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.203 5.021 7.029 1.00 0.00 H new ATOM 494 N ASP A 46 6.214 0.903 0.181 1.00 0.00 N ATOM 495 CA ASP A 46 5.835 -0.486 0.121 1.00 0.00 C ATOM 496 C ASP A 46 7.047 -1.401 0.202 1.00 0.00 C ATOM 497 O ASP A 46 6.967 -2.527 0.692 1.00 0.00 O ATOM 498 CB ASP A 46 5.091 -0.791 -1.176 1.00 0.00 C ATOM 499 CG ASP A 46 5.867 -0.458 -2.454 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.351 0.694 -2.586 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.968 -1.337 -3.335 1.00 0.00 O ATOM 0 H ASP A 46 6.228 1.356 -0.733 1.00 0.00 H new ATOM 0 HA ASP A 46 5.186 -0.670 0.977 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.832 -1.850 -1.190 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.154 -0.234 -1.181 1.00 0.00 H new ATOM 506 N GLU A 47 8.180 -0.907 -0.285 1.00 0.00 N ATOM 507 CA GLU A 47 9.429 -1.647 -0.232 1.00 0.00 C ATOM 508 C GLU A 47 10.085 -1.584 1.145 1.00 0.00 C ATOM 509 O GLU A 47 10.767 -2.517 1.577 1.00 0.00 O ATOM 510 CB GLU A 47 10.387 -1.060 -1.261 1.00 0.00 C ATOM 511 CG GLU A 47 9.935 -1.400 -2.672 1.00 0.00 C ATOM 512 CD GLU A 47 10.447 -2.786 -3.075 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.640 -2.910 -3.436 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.656 -3.756 -3.018 1.00 0.00 O ATOM 0 H GLU A 47 8.256 0.011 -0.724 1.00 0.00 H new ATOM 0 HA GLU A 47 9.207 -2.693 -0.444 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.439 0.022 -1.141 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.392 -1.448 -1.092 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.847 -1.376 -2.728 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.306 -0.650 -3.371 1.00 0.00 H new ATOM 521 N TRP A 48 9.898 -0.445 1.809 1.00 0.00 N ATOM 522 CA TRP A 48 10.679 -0.009 2.957 1.00 0.00 C ATOM 523 C TRP A 48 10.529 -0.942 4.151 1.00 0.00 C ATOM 524 O TRP A 48 9.483 -1.056 4.795 1.00 0.00 O ATOM 525 CB TRP A 48 10.342 1.413 3.378 1.00 0.00 C ATOM 526 CG TRP A 48 10.578 2.529 2.413 1.00 0.00 C ATOM 527 CD1 TRP A 48 11.019 2.463 1.136 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.294 3.928 2.662 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.925 3.716 0.553 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.503 4.669 1.464 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.827 4.614 3.797 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.247 6.049 1.401 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.588 6.001 3.752 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.798 6.715 2.556 1.00 0.00 C ATOM 0 H TRP A 48 9.171 0.222 1.550 1.00 0.00 H new ATOM 0 HA TRP A 48 11.718 -0.037 2.627 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.288 1.434 3.653 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.912 1.633 4.281 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.387 1.573 0.647 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.140 3.912 -0.425 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.650 4.071 4.714 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.393 6.591 0.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.243 6.518 4.635 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.613 7.779 2.526 1.00 0.00 H new ATOM 545 N GLY A 49 11.636 -1.615 4.417 1.00 0.00 N ATOM 546 CA GLY A 49 11.815 -2.563 5.508 1.00 0.00 C ATOM 547 C GLY A 49 11.189 -3.940 5.251 1.00 0.00 C ATOM 548 O GLY A 49 11.340 -4.826 6.094 1.00 0.00 O ATOM 0 H GLY A 49 12.478 -1.511 3.850 1.00 0.00 H new ATOM 0 HA2 GLY A 49 12.882 -2.690 5.694 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.381 -2.142 6.415 1.00 0.00 H new ATOM 552 N CYS A 50 10.511 -4.142 4.106 1.00 0.00 N ATOM 553 CA CYS A 50 9.847 -5.372 3.675 1.00 0.00 C ATOM 554 C CYS A 50 9.017 -6.099 4.768 1.00 0.00 C ATOM 555 O CYS A 50 8.870 -7.325 4.773 1.00 0.00 O ATOM 556 CB CYS A 50 10.960 -6.179 2.991 1.00 0.00 C ATOM 557 SG CYS A 50 10.628 -7.794 2.233 1.00 0.00 S ATOM 0 H CYS A 50 10.410 -3.397 3.417 1.00 0.00 H new ATOM 0 HA CYS A 50 9.033 -5.179 2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.380 -5.543 2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.743 -6.332 3.734 1.00 0.00 H new ATOM 562 N GLY A 51 8.442 -5.320 5.695 1.00 0.00 N ATOM 563 CA GLY A 51 7.644 -5.779 6.845 1.00 0.00 C ATOM 564 C GLY A 51 6.850 -4.654 7.510 1.00 0.00 C ATOM 565 O GLY A 51 5.602 -4.685 7.436 1.00 0.00 O ATOM 0 H GLY A 51 8.524 -4.304 5.663 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.955 -6.556 6.515 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.307 -6.233 7.582 1.00 0.00 H new TER 569 GLY A 51