USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=9 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 Single : A 10 SER OG : rot 72:sc= 0.577 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= -0.137 K(o=-0.14,f=-2.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 76:sc= 0.614 USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 25 LYS NZ :NH3+ -165:sc= -0.0134 (180deg=-0.272) USER MOD Single : A 31 LYS NZ :NH3+ 161:sc= -0.0472 (180deg=-0.412) USER MOD Single : A 32 SER OG : rot -21:sc= 0.875 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.457 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -3.68! C(o=-3.7!,f=-4.5!) USER MOD Single : A 40 LYS NZ :NH3+ 161:sc= -1.33 (180deg=-2.65) USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -11.896 -1.741 0.765 1.00 0.00 N ATOM 22 CA ALA A 2 -12.138 -0.298 0.738 1.00 0.00 C ATOM 23 C ALA A 2 -11.478 0.401 1.928 1.00 0.00 C ATOM 24 O ALA A 2 -10.896 1.474 1.778 1.00 0.00 O ATOM 25 CB ALA A 2 -13.643 -0.013 0.744 1.00 0.00 C ATOM 0 HA ALA A 2 -11.696 0.095 -0.178 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.809 1.064 0.724 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.103 -0.468 -0.133 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -14.089 -0.432 1.646 1.00 0.00 H new ATOM 31 N GLY A 3 -11.555 -0.207 3.107 1.00 0.00 N ATOM 32 CA GLY A 3 -10.943 0.390 4.288 1.00 0.00 C ATOM 33 C GLY A 3 -9.433 0.485 4.108 1.00 0.00 C ATOM 34 O GLY A 3 -8.832 1.483 4.490 1.00 0.00 O ATOM 0 H GLY A 3 -12.026 -1.097 3.269 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.359 1.383 4.460 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.174 -0.209 5.169 1.00 0.00 H new ATOM 38 N LEU A 4 -8.852 -0.556 3.514 1.00 0.00 N ATOM 39 CA LEU A 4 -7.410 -0.610 3.271 1.00 0.00 C ATOM 40 C LEU A 4 -6.997 0.558 2.375 1.00 0.00 C ATOM 41 O LEU A 4 -6.017 1.259 2.654 1.00 0.00 O ATOM 42 CB LEU A 4 -7.100 -1.976 2.603 1.00 0.00 C ATOM 43 CG LEU A 4 -5.596 -2.223 2.316 1.00 0.00 C ATOM 44 CD1 LEU A 4 -5.225 -1.728 0.911 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.687 -1.558 3.362 1.00 0.00 C ATOM 0 H LEU A 4 -9.361 -1.379 3.190 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.847 -0.523 4.200 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.470 -2.774 3.247 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.652 -2.041 1.665 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.435 -3.299 2.374 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.166 -1.910 0.729 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.818 -2.262 0.169 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.427 -0.660 0.836 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.644 -1.759 3.118 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.859 -0.482 3.361 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.913 -1.961 4.349 1.00 0.00 H new ATOM 57 N LEU A 5 -7.766 0.771 1.306 1.00 0.00 N ATOM 58 CA LEU A 5 -7.494 1.855 0.368 1.00 0.00 C ATOM 59 C LEU A 5 -7.626 3.211 1.060 1.00 0.00 C ATOM 60 O LEU A 5 -6.798 4.099 0.873 1.00 0.00 O ATOM 61 CB LEU A 5 -8.476 1.784 -0.809 1.00 0.00 C ATOM 62 CG LEU A 5 -8.186 0.541 -1.664 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.283 0.379 -2.725 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.821 0.687 -2.353 1.00 0.00 C ATOM 0 H LEU A 5 -8.582 0.206 1.070 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.474 1.745 0.001 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.500 1.748 -0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.390 2.683 -1.419 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.170 -0.339 -1.021 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.076 -0.503 -3.331 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.249 0.264 -2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.304 1.261 -3.364 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.622 -0.198 -2.957 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.829 1.569 -2.993 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.042 0.793 -1.598 1.00 0.00 H new ATOM 76 N ARG A 6 -8.670 3.363 1.862 1.00 0.00 N ATOM 77 CA ARG A 6 -8.889 4.615 2.572 1.00 0.00 C ATOM 78 C ARG A 6 -7.721 4.915 3.505 1.00 0.00 C ATOM 79 O ARG A 6 -7.256 6.051 3.572 1.00 0.00 O ATOM 80 CB ARG A 6 -10.185 4.530 3.383 1.00 0.00 C ATOM 81 CG ARG A 6 -10.476 5.878 4.082 1.00 0.00 C ATOM 82 CD ARG A 6 -10.028 5.840 5.554 1.00 0.00 C ATOM 83 NE ARG A 6 -10.841 4.896 6.316 1.00 0.00 N ATOM 84 CZ ARG A 6 -10.551 4.594 7.583 1.00 0.00 C ATOM 85 NH1 ARG A 6 -11.282 3.732 8.229 1.00 0.00 N ATOM 86 NH2 ARG A 6 -9.544 5.164 8.189 1.00 0.00 N ATOM 0 H ARG A 6 -9.372 2.644 2.036 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.967 5.419 1.840 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.015 4.267 2.727 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.104 3.738 4.127 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.957 6.682 3.560 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.542 6.098 4.028 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.978 5.553 5.613 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.112 6.835 5.991 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.647 4.458 5.870 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.075 3.288 7.767 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.061 3.500 9.198 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.971 5.847 7.694 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.331 4.926 9.158 1.00 0.00 H new ATOM 100 N PHE A 7 -7.268 3.899 4.234 1.00 0.00 N ATOM 101 CA PHE A 7 -6.169 4.073 5.165 1.00 0.00 C ATOM 102 C PHE A 7 -4.920 4.544 4.433 1.00 0.00 C ATOM 103 O PHE A 7 -4.225 5.457 4.890 1.00 0.00 O ATOM 104 CB PHE A 7 -5.883 2.740 5.867 1.00 0.00 C ATOM 105 CG PHE A 7 -4.749 2.901 6.851 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.478 2.421 6.527 1.00 0.00 C ATOM 107 CD2 PHE A 7 -4.973 3.519 8.087 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.425 2.555 7.438 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.918 3.657 9.000 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.644 3.174 8.676 1.00 0.00 C ATOM 0 H PHE A 7 -7.646 2.952 4.195 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.446 4.827 5.902 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.777 2.394 6.385 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.628 1.979 5.129 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.308 1.946 5.572 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.957 3.889 8.337 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.443 2.181 7.187 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.088 4.136 9.953 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.831 3.278 9.379 1.00 0.00 H new ATOM 120 N LEU A 8 -4.636 3.921 3.294 1.00 0.00 N ATOM 121 CA LEU A 8 -3.455 4.295 2.534 1.00 0.00 C ATOM 122 C LEU A 8 -3.569 5.737 2.052 1.00 0.00 C ATOM 123 O LEU A 8 -2.606 6.492 2.098 1.00 0.00 O ATOM 124 CB LEU A 8 -3.273 3.359 1.339 1.00 0.00 C ATOM 125 CG LEU A 8 -2.671 2.028 1.807 1.00 0.00 C ATOM 126 CD1 LEU A 8 -3.028 0.935 0.798 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.139 2.138 1.914 1.00 0.00 C ATOM 0 H LEU A 8 -5.195 3.172 2.886 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.585 4.209 3.185 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.233 3.183 0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.621 3.823 0.598 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.076 1.782 2.789 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.603 -0.014 1.124 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.112 0.843 0.730 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.624 1.196 -0.180 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.728 1.185 2.247 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.723 2.391 0.939 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.879 2.916 2.632 1.00 0.00 H new ATOM 139 N LEU A 9 -4.749 6.114 1.582 1.00 0.00 N ATOM 140 CA LEU A 9 -4.969 7.472 1.096 1.00 0.00 C ATOM 141 C LEU A 9 -4.782 8.480 2.233 1.00 0.00 C ATOM 142 O LEU A 9 -4.146 9.519 2.052 1.00 0.00 O ATOM 143 CB LEU A 9 -6.379 7.563 0.511 1.00 0.00 C ATOM 144 CG LEU A 9 -6.454 8.672 -0.541 1.00 0.00 C ATOM 145 CD1 LEU A 9 -7.819 8.610 -1.224 1.00 0.00 C ATOM 146 CD2 LEU A 9 -6.280 10.044 0.120 1.00 0.00 C ATOM 0 H LEU A 9 -5.565 5.505 1.526 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.242 7.710 0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.655 6.609 0.062 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.097 7.760 1.307 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.658 8.531 -1.272 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.885 9.396 -1.977 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.943 7.638 -1.702 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.604 8.752 -0.481 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.335 10.824 -0.640 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.070 10.197 0.855 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.310 10.089 0.616 1.00 0.00 H new ATOM 158 N SER A 10 -5.331 8.167 3.406 1.00 0.00 N ATOM 159 CA SER A 10 -5.206 9.059 4.554 1.00 0.00 C ATOM 160 C SER A 10 -3.735 9.275 4.916 1.00 0.00 C ATOM 161 O SER A 10 -3.334 10.391 5.243 1.00 0.00 O ATOM 162 CB SER A 10 -5.954 8.469 5.753 1.00 0.00 C ATOM 163 OG SER A 10 -7.331 8.339 5.423 1.00 0.00 O ATOM 0 H SER A 10 -5.860 7.313 3.584 1.00 0.00 H new ATOM 0 HA SER A 10 -5.642 10.023 4.292 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.537 7.497 6.016 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.835 9.113 6.624 1.00 0.00 H new ATOM 0 HG SER A 10 -7.446 7.605 4.784 1.00 0.00 H new ATOM 169 N LYS A 11 -2.929 8.215 4.848 1.00 0.00 N ATOM 170 CA LYS A 11 -1.503 8.347 5.170 1.00 0.00 C ATOM 171 C LYS A 11 -0.764 9.113 4.073 1.00 0.00 C ATOM 172 O LYS A 11 0.077 9.966 4.362 1.00 0.00 O ATOM 173 CB LYS A 11 -0.865 6.966 5.343 1.00 0.00 C ATOM 174 CG LYS A 11 -1.430 6.257 6.588 1.00 0.00 C ATOM 175 CD LYS A 11 -0.983 6.966 7.881 1.00 0.00 C ATOM 176 CE LYS A 11 -1.128 6.001 9.062 1.00 0.00 C ATOM 177 NZ LYS A 11 -0.648 6.662 10.311 1.00 0.00 N ATOM 0 H LYS A 11 -3.226 7.277 4.580 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.422 8.903 6.104 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.053 6.360 4.457 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.216 7.069 5.436 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.519 6.239 6.537 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.094 5.220 6.603 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.052 7.295 7.790 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.587 7.858 8.048 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.170 5.702 9.174 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.554 5.093 8.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.747 6.005 11.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.352 6.926 10.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.214 7.516 10.491 1.00 0.00 H new ATOM 191 N GLY A 12 -1.075 8.808 2.819 1.00 0.00 N ATOM 192 CA GLY A 12 -0.432 9.478 1.688 1.00 0.00 C ATOM 193 C GLY A 12 -1.190 9.203 0.387 1.00 0.00 C ATOM 194 O GLY A 12 -2.029 8.303 0.327 1.00 0.00 O ATOM 0 H GLY A 12 -1.765 8.104 2.557 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.393 10.552 1.871 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.598 9.133 1.593 1.00 0.00 H new ATOM 198 N ARG A 13 -0.884 9.981 -0.652 1.00 0.00 N ATOM 199 CA ARG A 13 -1.533 9.808 -1.952 1.00 0.00 C ATOM 200 C ARG A 13 -0.723 8.853 -2.822 1.00 0.00 C ATOM 201 O ARG A 13 -1.269 8.120 -3.644 1.00 0.00 O ATOM 202 CB ARG A 13 -1.657 11.157 -2.663 1.00 0.00 C ATOM 203 CG ARG A 13 -2.413 10.980 -3.982 1.00 0.00 C ATOM 204 CD ARG A 13 -2.528 12.332 -4.684 1.00 0.00 C ATOM 205 NE ARG A 13 -3.398 12.222 -5.848 1.00 0.00 N ATOM 206 CZ ARG A 13 -3.682 13.286 -6.591 1.00 0.00 C ATOM 207 NH1 ARG A 13 -4.457 13.166 -7.635 1.00 0.00 N ATOM 208 NH2 ARG A 13 -3.186 14.450 -6.277 1.00 0.00 N ATOM 0 H ARG A 13 -0.195 10.733 -0.620 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.527 9.392 -1.789 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.182 11.868 -2.025 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.667 11.571 -2.853 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.890 10.269 -4.621 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.405 10.570 -3.793 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.925 13.076 -3.993 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.540 12.676 -4.990 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.794 11.315 -6.096 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.845 12.255 -7.880 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.675 13.983 -8.205 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.580 14.543 -5.462 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.403 15.268 -6.847 1.00 0.00 H new ATOM 222 N ALA A 14 0.591 8.869 -2.632 1.00 0.00 N ATOM 223 CA ALA A 14 1.469 8.003 -3.402 1.00 0.00 C ATOM 224 C ALA A 14 1.139 6.537 -3.133 1.00 0.00 C ATOM 225 O ALA A 14 1.075 5.723 -4.048 1.00 0.00 O ATOM 226 CB ALA A 14 2.924 8.274 -3.014 1.00 0.00 C ATOM 0 H ALA A 14 1.067 9.467 -1.957 1.00 0.00 H new ATOM 0 HA ALA A 14 1.324 8.210 -4.462 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.582 7.624 -3.592 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.168 9.316 -3.223 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.060 8.075 -1.951 1.00 0.00 H new ATOM 232 N LEU A 15 0.922 6.213 -1.865 1.00 0.00 N ATOM 233 CA LEU A 15 0.602 4.847 -1.472 1.00 0.00 C ATOM 234 C LEU A 15 -0.698 4.397 -2.136 1.00 0.00 C ATOM 235 O LEU A 15 -0.800 3.275 -2.633 1.00 0.00 O ATOM 236 CB LEU A 15 0.434 4.780 0.044 1.00 0.00 C ATOM 237 CG LEU A 15 1.617 5.458 0.745 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.283 5.647 2.222 1.00 0.00 C ATOM 239 CD2 LEU A 15 2.875 4.594 0.604 1.00 0.00 C ATOM 0 H LEU A 15 0.962 6.877 -1.092 1.00 0.00 H new ATOM 0 HA LEU A 15 1.413 4.191 -1.788 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.497 5.267 0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.362 3.740 0.362 1.00 0.00 H new ATOM 0 HG LEU A 15 1.804 6.428 0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.121 6.129 2.726 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.395 6.271 2.317 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.094 4.676 2.680 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.710 5.083 1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.700 3.619 1.059 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.111 4.464 -0.452 1.00 0.00 H new ATOM 251 N TYR A 16 -1.679 5.296 -2.145 1.00 0.00 N ATOM 252 CA TYR A 16 -2.975 5.021 -2.754 1.00 0.00 C ATOM 253 C TYR A 16 -2.809 4.737 -4.240 1.00 0.00 C ATOM 254 O TYR A 16 -3.377 3.784 -4.772 1.00 0.00 O ATOM 255 CB TYR A 16 -3.891 6.230 -2.552 1.00 0.00 C ATOM 256 CG TYR A 16 -5.204 6.031 -3.265 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.558 6.877 -4.323 1.00 0.00 C ATOM 258 CD2 TYR A 16 -6.076 5.014 -2.862 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.783 6.709 -4.976 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.300 4.841 -3.517 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.655 5.691 -4.574 1.00 0.00 C ATOM 262 OH TYR A 16 -8.869 5.533 -5.212 1.00 0.00 O ATOM 0 H TYR A 16 -1.599 6.226 -1.734 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.417 4.144 -2.281 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.069 6.383 -1.488 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.402 7.129 -2.926 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.884 7.661 -4.635 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.804 4.362 -2.045 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.056 7.364 -5.790 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.971 4.053 -3.209 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.353 4.780 -4.812 1.00 0.00 H new ATOM 272 N ASN A 17 -2.029 5.573 -4.908 1.00 0.00 N ATOM 273 CA ASN A 17 -1.798 5.397 -6.333 1.00 0.00 C ATOM 274 C ASN A 17 -1.135 4.056 -6.601 1.00 0.00 C ATOM 275 O ASN A 17 -1.509 3.358 -7.541 1.00 0.00 O ATOM 276 CB ASN A 17 -0.906 6.515 -6.860 1.00 0.00 C ATOM 277 CG ASN A 17 -1.716 7.796 -7.010 1.00 0.00 C ATOM 278 OD1 ASN A 17 -2.946 7.757 -7.002 1.00 0.00 O ATOM 279 ND2 ASN A 17 -1.096 8.935 -7.147 1.00 0.00 N ATOM 0 H ASN A 17 -1.550 6.372 -4.492 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.760 5.428 -6.844 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.072 6.679 -6.177 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.479 6.229 -7.821 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.631 9.798 -7.248 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.076 8.963 -7.153 1.00 0.00 H new ATOM 286 N TRP A 18 -0.147 3.718 -5.777 1.00 0.00 N ATOM 287 CA TRP A 18 0.574 2.462 -5.927 1.00 0.00 C ATOM 288 C TRP A 18 -0.384 1.286 -5.821 1.00 0.00 C ATOM 289 O TRP A 18 -0.340 0.361 -6.632 1.00 0.00 O ATOM 290 CB TRP A 18 1.636 2.340 -4.833 1.00 0.00 C ATOM 291 CG TRP A 18 2.233 0.973 -4.863 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.895 -0.041 -4.034 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.272 0.454 -5.743 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.655 -1.151 -4.352 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.520 -0.896 -5.397 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.013 1.018 -6.797 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.473 -1.659 -6.075 1.00 0.00 C ATOM 298 CZ3 TRP A 18 4.974 0.253 -7.480 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.203 -1.083 -7.120 1.00 0.00 C ATOM 0 H TRP A 18 0.171 4.297 -5.000 1.00 0.00 H new ATOM 0 HA TRP A 18 1.050 2.452 -6.908 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.413 3.090 -4.981 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.190 2.532 -3.857 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.152 0.009 -3.251 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.585 -2.049 -3.873 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.842 2.045 -7.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.645 -2.688 -5.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.539 0.696 -8.286 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.942 -1.666 -7.649 1.00 0.00 H new ATOM 310 N ALA A 19 -1.244 1.324 -4.811 1.00 0.00 N ATOM 311 CA ALA A 19 -2.200 0.248 -4.603 1.00 0.00 C ATOM 312 C ALA A 19 -3.122 0.107 -5.808 1.00 0.00 C ATOM 313 O ALA A 19 -3.397 -1.004 -6.262 1.00 0.00 O ATOM 314 CB ALA A 19 -3.031 0.538 -3.356 1.00 0.00 C ATOM 0 H ALA A 19 -1.298 2.081 -4.130 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.652 -0.685 -4.473 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.747 -0.269 -3.200 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.374 0.612 -2.490 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.566 1.479 -3.486 1.00 0.00 H new ATOM 320 N LYS A 20 -3.594 1.237 -6.321 1.00 0.00 N ATOM 321 CA LYS A 20 -4.486 1.220 -7.475 1.00 0.00 C ATOM 322 C LYS A 20 -3.783 0.643 -8.698 1.00 0.00 C ATOM 323 O LYS A 20 -4.349 -0.169 -9.429 1.00 0.00 O ATOM 324 CB LYS A 20 -4.976 2.640 -7.785 1.00 0.00 C ATOM 325 CG LYS A 20 -5.987 2.596 -8.935 1.00 0.00 C ATOM 326 CD LYS A 20 -6.508 4.010 -9.212 1.00 0.00 C ATOM 327 CE LYS A 20 -7.534 3.966 -10.348 1.00 0.00 C ATOM 328 NZ LYS A 20 -8.056 5.340 -10.606 1.00 0.00 N ATOM 0 H LYS A 20 -3.378 2.167 -5.962 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.340 0.587 -7.233 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.436 3.078 -6.899 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.132 3.276 -8.053 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.518 2.188 -9.830 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.815 1.935 -8.680 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.964 4.423 -8.312 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.681 4.667 -9.481 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.074 3.565 -11.251 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.354 3.298 -10.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.752 5.308 -11.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.510 5.706 -9.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.270 5.965 -10.875 1.00 0.00 H new ATOM 342 N SER A 21 -2.549 1.078 -8.917 1.00 0.00 N ATOM 343 CA SER A 21 -1.775 0.617 -10.064 1.00 0.00 C ATOM 344 C SER A 21 -1.559 -0.890 -10.016 1.00 0.00 C ATOM 345 O SER A 21 -1.656 -1.567 -11.039 1.00 0.00 O ATOM 346 CB SER A 21 -0.419 1.321 -10.097 1.00 0.00 C ATOM 347 OG SER A 21 -0.620 2.719 -10.252 1.00 0.00 O ATOM 0 H SER A 21 -2.063 1.747 -8.319 1.00 0.00 H new ATOM 0 HA SER A 21 -2.339 0.858 -10.965 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.130 1.121 -9.177 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.184 0.935 -10.919 1.00 0.00 H new ATOM 0 HG SER A 21 -0.916 3.103 -9.401 1.00 0.00 H new ATOM 353 N HIS A 22 -1.256 -1.417 -8.828 1.00 0.00 N ATOM 354 CA HIS A 22 -1.018 -2.849 -8.675 1.00 0.00 C ATOM 355 C HIS A 22 -1.881 -3.419 -7.562 1.00 0.00 C ATOM 356 O HIS A 22 -1.475 -3.449 -6.401 1.00 0.00 O ATOM 357 CB HIS A 22 0.455 -3.097 -8.354 1.00 0.00 C ATOM 358 CG HIS A 22 1.283 -2.847 -9.583 1.00 0.00 C ATOM 359 ND1 HIS A 22 1.678 -1.575 -9.964 1.00 0.00 N ATOM 360 CD2 HIS A 22 1.800 -3.699 -10.526 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.402 -1.696 -11.091 1.00 0.00 C ATOM 362 NE2 HIS A 22 2.507 -2.971 -11.477 1.00 0.00 N ATOM 0 H HIS A 22 -1.171 -0.877 -7.967 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.278 -3.344 -9.610 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.778 -2.441 -7.545 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.596 -4.121 -8.009 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.677 -4.772 -10.529 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.844 -0.864 -11.619 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.000 -3.333 -12.294 1.00 0.00 H new ATOM 371 N VAL A 23 -3.065 -3.884 -7.928 1.00 0.00 N ATOM 372 CA VAL A 23 -3.972 -4.472 -6.957 1.00 0.00 C ATOM 373 C VAL A 23 -3.398 -5.795 -6.467 1.00 0.00 C ATOM 374 O VAL A 23 -3.719 -6.282 -5.379 1.00 0.00 O ATOM 375 CB VAL A 23 -5.349 -4.700 -7.580 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.922 -3.366 -8.067 1.00 0.00 C ATOM 377 CG2 VAL A 23 -5.209 -5.665 -8.762 1.00 0.00 C ATOM 0 H VAL A 23 -3.418 -3.866 -8.885 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.084 -3.788 -6.116 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.023 -5.126 -6.837 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.904 -3.532 -8.511 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.016 -2.681 -7.224 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.255 -2.934 -8.813 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.187 -5.833 -9.212 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.537 -5.236 -9.505 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.803 -6.614 -8.411 1.00 0.00 H new ATOM 387 N GLY A 24 -2.549 -6.389 -7.298 1.00 0.00 N ATOM 388 CA GLY A 24 -1.934 -7.658 -6.953 1.00 0.00 C ATOM 389 C GLY A 24 -1.075 -7.514 -5.700 1.00 0.00 C ATOM 390 O GLY A 24 -1.095 -8.368 -4.821 1.00 0.00 O ATOM 0 H GLY A 24 -2.275 -6.014 -8.206 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.706 -8.409 -6.787 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.321 -8.009 -7.783 1.00 0.00 H new ATOM 394 N LYS A 25 -0.328 -6.423 -5.616 1.00 0.00 N ATOM 395 CA LYS A 25 0.525 -6.187 -4.457 1.00 0.00 C ATOM 396 C LYS A 25 -0.328 -6.089 -3.192 1.00 0.00 C ATOM 397 O LYS A 25 0.058 -6.601 -2.130 1.00 0.00 O ATOM 398 CB LYS A 25 1.312 -4.887 -4.646 1.00 0.00 C ATOM 399 CG LYS A 25 2.254 -5.011 -5.851 1.00 0.00 C ATOM 400 CD LYS A 25 3.546 -5.719 -5.432 1.00 0.00 C ATOM 401 CE LYS A 25 4.527 -5.732 -6.605 1.00 0.00 C ATOM 402 NZ LYS A 25 3.978 -6.580 -7.700 1.00 0.00 N ATOM 0 H LYS A 25 -0.294 -5.693 -6.328 1.00 0.00 H new ATOM 0 HA LYS A 25 1.222 -7.019 -4.356 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.624 -4.055 -4.796 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.887 -4.667 -3.746 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.766 -5.569 -6.650 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.483 -4.022 -6.248 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.991 -5.209 -4.578 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.328 -6.739 -5.116 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.694 -4.717 -6.965 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.493 -6.118 -6.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.733 -6.799 -8.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.605 -7.465 -7.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.213 -6.069 -8.184 1.00 0.00 H new ATOM 416 N VAL A 26 -1.485 -5.429 -3.323 1.00 0.00 N ATOM 417 CA VAL A 26 -2.407 -5.260 -2.204 1.00 0.00 C ATOM 418 C VAL A 26 -2.869 -6.616 -1.706 1.00 0.00 C ATOM 419 O VAL A 26 -2.871 -6.887 -0.497 1.00 0.00 O ATOM 420 CB VAL A 26 -3.629 -4.441 -2.648 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.736 -4.542 -1.591 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.228 -2.976 -2.816 1.00 0.00 C ATOM 0 H VAL A 26 -1.801 -5.005 -4.195 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.890 -4.734 -1.401 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.996 -4.834 -3.596 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.600 -3.959 -1.912 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.028 -5.585 -1.468 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.369 -4.154 -0.641 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.095 -2.395 -3.131 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.857 -2.589 -1.867 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.445 -2.897 -3.570 1.00 0.00 H new ATOM 432 N TRP A 27 -3.255 -7.464 -2.649 1.00 0.00 N ATOM 433 CA TRP A 27 -3.719 -8.799 -2.304 1.00 0.00 C ATOM 434 C TRP A 27 -2.601 -9.587 -1.639 1.00 0.00 C ATOM 435 O TRP A 27 -2.838 -10.292 -0.664 1.00 0.00 O ATOM 436 CB TRP A 27 -4.194 -9.544 -3.554 1.00 0.00 C ATOM 437 CG TRP A 27 -5.507 -8.981 -3.987 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.724 -8.325 -5.149 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.782 -9.000 -3.281 1.00 0.00 C ATOM 440 NE1 TRP A 27 -7.053 -7.943 -5.204 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.745 -8.335 -4.076 1.00 0.00 C ATOM 442 CE3 TRP A 27 -7.191 -9.525 -2.040 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -9.069 -8.193 -3.655 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.522 -9.385 -1.614 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.459 -8.720 -2.420 1.00 0.00 C ATOM 0 H TRP A 27 -3.256 -7.255 -3.647 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.555 -8.701 -1.611 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.460 -9.444 -4.353 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.292 -10.609 -3.343 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.982 -8.131 -5.909 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.470 -7.434 -5.983 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.477 -10.038 -1.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.786 -7.680 -4.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.826 -9.791 -0.661 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.481 -8.615 -2.086 1.00 0.00 H new ATOM 456 N GLU A 28 -1.401 -9.476 -2.196 1.00 0.00 N ATOM 457 CA GLU A 28 -0.248 -10.190 -1.678 1.00 0.00 C ATOM 458 C GLU A 28 0.007 -9.849 -0.213 1.00 0.00 C ATOM 459 O GLU A 28 0.217 -10.745 0.603 1.00 0.00 O ATOM 460 CB GLU A 28 0.998 -9.834 -2.496 1.00 0.00 C ATOM 461 CG GLU A 28 2.037 -10.950 -2.356 1.00 0.00 C ATOM 462 CD GLU A 28 2.505 -11.053 -0.907 1.00 0.00 C ATOM 463 OE1 GLU A 28 2.731 -12.165 -0.458 1.00 0.00 O ATOM 464 OE2 GLU A 28 2.636 -10.022 -0.270 1.00 0.00 O ATOM 0 H GLU A 28 -1.204 -8.894 -3.010 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.457 -11.257 -1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.732 -9.700 -3.544 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.415 -8.888 -2.150 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.607 -11.899 -2.676 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.888 -10.749 -3.008 1.00 0.00 H new ATOM 471 N TRP A 29 -0.002 -8.561 0.128 1.00 0.00 N ATOM 472 CA TRP A 29 0.249 -8.188 1.519 1.00 0.00 C ATOM 473 C TRP A 29 -0.883 -8.666 2.427 1.00 0.00 C ATOM 474 O TRP A 29 -0.637 -9.097 3.554 1.00 0.00 O ATOM 475 CB TRP A 29 0.402 -6.673 1.705 1.00 0.00 C ATOM 476 CG TRP A 29 1.225 -6.048 0.622 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.825 -5.002 -0.133 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.579 -6.363 0.190 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.823 -4.683 -1.032 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.927 -5.493 -0.873 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.522 -7.316 0.597 1.00 0.00 C ATOM 482 CZ2 TRP A 29 4.166 -5.568 -1.505 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.772 -7.391 -0.034 1.00 0.00 C ATOM 484 CH2 TRP A 29 5.093 -6.523 -1.085 1.00 0.00 C ATOM 0 H TRP A 29 -0.173 -7.785 -0.511 1.00 0.00 H new ATOM 0 HA TRP A 29 1.187 -8.672 1.791 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -0.585 -6.210 1.722 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.865 -6.473 2.671 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.125 -4.495 -0.047 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.752 -3.940 -1.727 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.285 -7.997 1.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.407 -4.893 -2.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.494 -8.125 0.293 1.00 0.00 H new ATOM 0 HH2 TRP A 29 6.056 -6.592 -1.569 1.00 0.00 H new ATOM 495 N LEU A 30 -2.121 -8.581 1.949 1.00 0.00 N ATOM 496 CA LEU A 30 -3.252 -9.005 2.768 1.00 0.00 C ATOM 497 C LEU A 30 -3.160 -10.501 3.074 1.00 0.00 C ATOM 498 O LEU A 30 -3.409 -10.927 4.204 1.00 0.00 O ATOM 499 CB LEU A 30 -4.579 -8.674 2.078 1.00 0.00 C ATOM 500 CG LEU A 30 -4.799 -7.152 2.077 1.00 0.00 C ATOM 501 CD1 LEU A 30 -6.033 -6.818 1.231 1.00 0.00 C ATOM 502 CD2 LEU A 30 -5.006 -6.647 3.520 1.00 0.00 C ATOM 0 H LEU A 30 -2.364 -8.231 1.022 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.216 -8.458 3.710 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.572 -9.050 1.055 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.401 -9.169 2.594 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.922 -6.662 1.654 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.191 -5.740 1.229 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.878 -7.164 0.209 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.908 -7.312 1.653 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.161 -5.568 3.509 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.879 -7.135 3.954 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.125 -6.881 4.117 1.00 0.00 H new ATOM 514 N LYS A 31 -2.788 -11.292 2.068 1.00 0.00 N ATOM 515 CA LYS A 31 -2.650 -12.736 2.246 1.00 0.00 C ATOM 516 C LYS A 31 -1.549 -13.045 3.252 1.00 0.00 C ATOM 517 O LYS A 31 -1.701 -13.915 4.108 1.00 0.00 O ATOM 518 CB LYS A 31 -2.332 -13.406 0.907 1.00 0.00 C ATOM 519 CG LYS A 31 -2.311 -14.925 1.085 1.00 0.00 C ATOM 520 CD LYS A 31 -2.040 -15.591 -0.268 1.00 0.00 C ATOM 521 CE LYS A 31 -1.995 -17.111 -0.099 1.00 0.00 C ATOM 522 NZ LYS A 31 -3.331 -17.602 0.337 1.00 0.00 N ATOM 0 H LYS A 31 -2.578 -10.959 1.127 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.594 -13.128 2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.078 -13.127 0.163 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.367 -13.060 0.536 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.541 -15.208 1.803 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.264 -15.268 1.488 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.819 -15.318 -0.980 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.095 -15.233 -0.677 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.711 -17.584 -1.039 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.238 -17.384 0.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.405 -18.622 0.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.448 -17.431 1.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.074 -17.097 -0.186 1.00 0.00 H new ATOM 536 N SER A 32 -0.437 -12.330 3.142 1.00 0.00 N ATOM 537 CA SER A 32 0.681 -12.541 4.050 1.00 0.00 C ATOM 538 C SER A 32 0.309 -12.121 5.466 1.00 0.00 C ATOM 539 O SER A 32 0.929 -12.559 6.433 1.00 0.00 O ATOM 540 CB SER A 32 1.884 -11.727 3.584 1.00 0.00 C ATOM 541 OG SER A 32 1.533 -10.350 3.569 1.00 0.00 O ATOM 0 H SER A 32 -0.286 -11.606 2.440 1.00 0.00 H new ATOM 0 HA SER A 32 0.930 -13.602 4.050 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.731 -11.892 4.250 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.193 -12.048 2.589 1.00 0.00 H new ATOM 0 HG SER A 32 0.558 -10.261 3.534 1.00 0.00 H new ATOM 547 N GLY A 33 -0.702 -11.266 5.591 1.00 0.00 N ATOM 548 CA GLY A 33 -1.122 -10.803 6.909 1.00 0.00 C ATOM 549 C GLY A 33 -0.247 -9.648 7.377 1.00 0.00 C ATOM 550 O GLY A 33 -0.185 -9.342 8.567 1.00 0.00 O ATOM 0 H GLY A 33 -1.237 -10.885 4.811 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.164 -10.485 6.873 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.063 -11.624 7.624 1.00 0.00 H new ATOM 554 N ALA A 34 0.434 -9.013 6.431 1.00 0.00 N ATOM 555 CA ALA A 34 1.312 -7.893 6.746 1.00 0.00 C ATOM 556 C ALA A 34 0.517 -6.714 7.294 1.00 0.00 C ATOM 557 O ALA A 34 -0.685 -6.597 7.058 1.00 0.00 O ATOM 558 CB ALA A 34 2.079 -7.467 5.493 1.00 0.00 C ATOM 0 H ALA A 34 0.395 -9.254 5.441 1.00 0.00 H new ATOM 0 HA ALA A 34 2.018 -8.215 7.512 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.734 -6.630 5.734 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.678 -8.303 5.131 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.373 -7.165 4.720 1.00 0.00 H new ATOM 564 N THR A 35 1.199 -5.850 8.038 1.00 0.00 N ATOM 565 CA THR A 35 0.555 -4.683 8.635 1.00 0.00 C ATOM 566 C THR A 35 0.461 -3.543 7.627 1.00 0.00 C ATOM 567 O THR A 35 1.307 -3.422 6.748 1.00 0.00 O ATOM 568 CB THR A 35 1.357 -4.228 9.852 1.00 0.00 C ATOM 569 OG1 THR A 35 2.660 -3.843 9.431 1.00 0.00 O ATOM 570 CG2 THR A 35 1.458 -5.378 10.859 1.00 0.00 C ATOM 0 H THR A 35 2.195 -5.934 8.242 1.00 0.00 H new ATOM 0 HA THR A 35 -0.455 -4.958 8.940 1.00 0.00 H new ATOM 0 HB THR A 35 0.860 -3.382 10.326 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.181 -3.548 10.207 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.031 -5.052 11.727 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.458 -5.674 11.175 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.958 -6.227 10.393 1.00 0.00 H new ATOM 578 N TYR A 36 -0.569 -2.727 7.772 1.00 0.00 N ATOM 579 CA TYR A 36 -0.786 -1.610 6.866 1.00 0.00 C ATOM 580 C TYR A 36 0.389 -0.653 6.895 1.00 0.00 C ATOM 581 O TYR A 36 0.819 -0.150 5.849 1.00 0.00 O ATOM 582 CB TYR A 36 -2.060 -0.869 7.259 1.00 0.00 C ATOM 583 CG TYR A 36 -3.202 -1.847 7.388 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.572 -2.645 6.296 1.00 0.00 C ATOM 585 CD2 TYR A 36 -3.902 -1.948 8.596 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.641 -3.536 6.414 1.00 0.00 C ATOM 587 CE2 TYR A 36 -4.968 -2.843 8.713 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.340 -3.635 7.622 1.00 0.00 C ATOM 589 OH TYR A 36 -6.395 -4.513 7.736 1.00 0.00 O ATOM 0 H TYR A 36 -1.269 -2.816 8.509 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.886 -2.003 5.854 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.910 -0.345 8.203 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.298 -0.114 6.509 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.031 -2.571 5.364 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.618 -1.334 9.438 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.928 -4.149 5.572 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.505 -2.923 9.646 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.770 -4.458 8.640 1.00 0.00 H new ATOM 599 N GLU A 37 0.902 -0.403 8.096 1.00 0.00 N ATOM 600 CA GLU A 37 2.024 0.507 8.264 1.00 0.00 C ATOM 601 C GLU A 37 3.271 -0.033 7.570 1.00 0.00 C ATOM 602 O GLU A 37 3.918 0.665 6.796 1.00 0.00 O ATOM 603 CB GLU A 37 2.301 0.713 9.760 1.00 0.00 C ATOM 604 CG GLU A 37 3.407 1.757 9.949 1.00 0.00 C ATOM 605 CD GLU A 37 3.650 2.001 11.437 1.00 0.00 C ATOM 606 OE1 GLU A 37 2.808 1.609 12.228 1.00 0.00 O ATOM 607 OE2 GLU A 37 4.678 2.573 11.764 1.00 0.00 O ATOM 0 H GLU A 37 0.558 -0.817 8.962 1.00 0.00 H new ATOM 0 HA GLU A 37 1.768 1.463 7.807 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.392 1.039 10.265 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.599 -0.231 10.217 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.326 1.414 9.474 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.125 2.690 9.461 1.00 0.00 H new ATOM 614 N GLN A 38 3.608 -1.280 7.835 1.00 0.00 N ATOM 615 CA GLN A 38 4.787 -1.868 7.222 1.00 0.00 C ATOM 616 C GLN A 38 4.688 -1.841 5.700 1.00 0.00 C ATOM 617 O GLN A 38 5.679 -1.572 5.018 1.00 0.00 O ATOM 618 CB GLN A 38 4.943 -3.299 7.719 1.00 0.00 C ATOM 619 CG GLN A 38 6.191 -3.925 7.118 1.00 0.00 C ATOM 620 CD GLN A 38 6.349 -5.346 7.646 1.00 0.00 C ATOM 621 OE1 GLN A 38 5.477 -6.190 7.436 1.00 0.00 O ATOM 622 NE2 GLN A 38 7.414 -5.659 8.331 1.00 0.00 N ATOM 0 H GLN A 38 3.093 -1.899 8.461 1.00 0.00 H new ATOM 0 HA GLN A 38 5.662 -1.283 7.504 1.00 0.00 H new ATOM 0 HB2 GLN A 38 5.009 -3.310 8.807 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.065 -3.885 7.447 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.118 -3.935 6.030 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.068 -3.331 7.373 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.134 -4.957 8.503 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.527 -6.605 8.695 1.00 0.00 H new ATOM 631 N ILE A 39 3.499 -2.137 5.180 1.00 0.00 N ATOM 632 CA ILE A 39 3.290 -2.163 3.740 1.00 0.00 C ATOM 633 C ILE A 39 3.497 -0.782 3.117 1.00 0.00 C ATOM 634 O ILE A 39 4.187 -0.666 2.096 1.00 0.00 O ATOM 635 CB ILE A 39 1.882 -2.676 3.456 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.797 -4.122 3.941 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.623 -2.661 1.944 1.00 0.00 C ATOM 638 CD1 ILE A 39 0.332 -4.508 4.128 1.00 0.00 C ATOM 0 H ILE A 39 2.672 -2.361 5.733 1.00 0.00 H new ATOM 0 HA ILE A 39 4.025 -2.830 3.289 1.00 0.00 H new ATOM 0 HB ILE A 39 1.150 -2.046 3.961 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.271 -4.788 3.220 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.337 -4.234 4.881 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.616 -3.028 1.744 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.719 -1.642 1.568 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.349 -3.302 1.444 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.269 -5.540 4.474 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.127 -3.849 4.865 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.194 -4.411 3.178 1.00 0.00 H new ATOM 650 N LYS A 40 2.964 0.303 3.729 1.00 0.00 N ATOM 651 CA LYS A 40 3.220 1.612 3.124 1.00 0.00 C ATOM 652 C LYS A 40 4.672 1.954 3.270 1.00 0.00 C ATOM 653 O LYS A 40 5.187 2.629 2.403 1.00 0.00 O ATOM 654 CB LYS A 40 2.415 2.787 3.668 1.00 0.00 C ATOM 655 CG LYS A 40 2.588 2.912 5.178 1.00 0.00 C ATOM 656 CD LYS A 40 1.924 4.210 5.647 1.00 0.00 C ATOM 657 CE LYS A 40 2.113 4.368 7.156 1.00 0.00 C ATOM 658 NZ LYS A 40 3.510 3.999 7.524 1.00 0.00 N ATOM 0 H LYS A 40 2.397 0.298 4.577 1.00 0.00 H new ATOM 0 HA LYS A 40 2.903 1.487 2.089 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.737 3.709 3.183 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.360 2.652 3.429 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.139 2.056 5.681 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.647 2.915 5.437 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.359 5.062 5.125 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.862 4.195 5.403 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.907 5.396 7.453 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.405 3.734 7.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 3.741 4.399 8.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.597 2.963 7.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.168 4.377 6.813 1.00 0.00 H new ATOM 672 N GLU A 41 5.293 1.528 4.376 1.00 0.00 N ATOM 673 CA GLU A 41 6.694 1.821 4.602 1.00 0.00 C ATOM 674 C GLU A 41 7.509 1.287 3.436 1.00 0.00 C ATOM 675 O GLU A 41 8.310 2.010 2.872 1.00 0.00 O ATOM 676 CB GLU A 41 7.164 1.161 5.893 1.00 0.00 C ATOM 677 CG GLU A 41 8.628 1.519 6.166 1.00 0.00 C ATOM 678 CD GLU A 41 9.077 0.882 7.480 1.00 0.00 C ATOM 679 OE1 GLU A 41 8.221 0.430 8.220 1.00 0.00 O ATOM 680 OE2 GLU A 41 10.272 0.861 7.726 1.00 0.00 O ATOM 0 H GLU A 41 4.845 0.986 5.115 1.00 0.00 H new ATOM 0 HA GLU A 41 6.828 2.900 4.685 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.541 1.488 6.725 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.054 0.079 5.818 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.257 1.169 5.347 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.744 2.602 6.217 1.00 0.00 H new ATOM 687 N TRP A 42 7.284 0.024 3.080 1.00 0.00 N ATOM 688 CA TRP A 42 8.017 -0.573 1.968 1.00 0.00 C ATOM 689 C TRP A 42 7.755 0.207 0.699 1.00 0.00 C ATOM 690 O TRP A 42 8.667 0.473 -0.078 1.00 0.00 O ATOM 691 CB TRP A 42 7.565 -2.020 1.695 1.00 0.00 C ATOM 692 CG TRP A 42 7.905 -2.959 2.810 1.00 0.00 C ATOM 693 CD1 TRP A 42 9.016 -2.926 3.589 1.00 0.00 C ATOM 694 CD2 TRP A 42 7.131 -4.111 3.253 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.959 -3.977 4.487 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.815 -4.737 4.318 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.904 -4.661 2.834 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.301 -5.873 4.948 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.381 -5.801 3.465 1.00 0.00 C ATOM 700 CH2 TRP A 42 6.080 -6.406 4.521 1.00 0.00 C ATOM 0 H TRP A 42 6.613 -0.595 3.536 1.00 0.00 H new ATOM 0 HA TRP A 42 9.071 -0.557 2.245 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.487 -2.034 1.532 1.00 0.00 H new ATOM 0 HB3 TRP A 42 8.031 -2.373 0.775 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.812 -2.200 3.519 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.674 -4.169 5.189 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.361 -4.202 2.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.843 -6.337 5.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.438 -6.213 3.137 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.675 -7.283 5.004 1.00 0.00 H new ATOM 711 N ILE A 43 6.500 0.552 0.484 1.00 0.00 N ATOM 712 CA ILE A 43 6.131 1.262 -0.728 1.00 0.00 C ATOM 713 C ILE A 43 6.787 2.631 -0.824 1.00 0.00 C ATOM 714 O ILE A 43 7.314 2.992 -1.870 1.00 0.00 O ATOM 715 CB ILE A 43 4.614 1.417 -0.786 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.993 0.034 -0.994 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.225 2.352 -1.939 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.473 0.114 -0.851 1.00 0.00 C ATOM 0 H ILE A 43 5.728 0.356 1.121 1.00 0.00 H new ATOM 0 HA ILE A 43 6.487 0.672 -1.572 1.00 0.00 H new ATOM 0 HB ILE A 43 4.247 1.851 0.144 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.254 -0.345 -1.982 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.398 -0.668 -0.266 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.141 2.457 -1.973 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.679 3.330 -1.783 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.579 1.934 -2.882 1.00 0.00 H new ATOM 0 HD11 ILE A 43 2.041 -0.875 -1.001 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.220 0.473 0.146 1.00 0.00 H new ATOM 0 HD13 ILE A 43 2.073 0.801 -1.597 1.00 0.00 H new ATOM 730 N GLU A 44 6.764 3.392 0.256 1.00 0.00 N ATOM 731 CA GLU A 44 7.342 4.712 0.220 1.00 0.00 C ATOM 732 C GLU A 44 8.869 4.629 0.070 1.00 0.00 C ATOM 733 O GLU A 44 9.448 5.434 -0.657 1.00 0.00 O ATOM 734 CB GLU A 44 6.856 5.565 1.427 1.00 0.00 C ATOM 735 CG GLU A 44 7.415 5.050 2.775 1.00 0.00 C ATOM 736 CD GLU A 44 8.176 6.148 3.524 1.00 0.00 C ATOM 737 OE1 GLU A 44 8.787 6.974 2.867 1.00 0.00 O ATOM 738 OE2 GLU A 44 8.132 6.143 4.743 1.00 0.00 O ATOM 0 H GLU A 44 6.358 3.120 1.151 1.00 0.00 H new ATOM 0 HA GLU A 44 6.989 5.242 -0.665 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.161 6.601 1.282 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.767 5.555 1.461 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.595 4.687 3.395 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.078 4.204 2.595 1.00 0.00 H new ATOM 745 N ASN A 45 9.502 3.629 0.700 1.00 0.00 N ATOM 746 CA ASN A 45 10.948 3.452 0.569 1.00 0.00 C ATOM 747 C ASN A 45 11.322 3.143 -0.885 1.00 0.00 C ATOM 748 O ASN A 45 12.289 3.689 -1.417 1.00 0.00 O ATOM 749 CB ASN A 45 11.412 2.298 1.462 1.00 0.00 C ATOM 750 CG ASN A 45 12.926 2.167 1.385 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.630 3.174 1.320 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.471 0.981 1.386 1.00 0.00 N ATOM 0 H ASN A 45 9.040 2.942 1.296 1.00 0.00 H new ATOM 0 HA ASN A 45 11.437 4.377 0.875 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.105 2.477 2.492 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.940 1.368 1.145 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.485 0.886 1.333 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.883 0.149 1.440 1.00 0.00 H new