USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 267 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 20 SER OG : rot -111:sc= 0.124 USER MOD Set 1.2: A 23 THR OG1 : rot 80:sc= -0.923 USER MOD Set 2.1: A 11 CYS SG : rot -134:sc= 0.194 USER MOD Set 2.2: A 14 CYS SG : rot 179:sc= 1.02 USER MOD Set 2.3: A 27 HIS : no HE2:sc= -5.46! C(o=-3.9!,f=-6.2!) USER MOD Set 2.4: A 32 CYS SG : rot 42:sc= 0.39 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.336 X(o=-0.34,f=-0.083) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -0.0193 X(o=-0.019,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 10 N SER A 2 -6.714 14.455 0.458 1.00 1.00 N ATOM 11 CA SER A 2 -5.290 14.294 0.187 1.00 1.00 C ATOM 12 C SER A 2 -4.526 13.947 1.462 1.00 1.00 C ATOM 13 O SER A 2 -4.183 12.788 1.696 1.00 1.00 O ATOM 14 CB SER A 2 -4.718 15.570 -0.438 1.00 1.00 C ATOM 15 OG SER A 2 -4.698 15.481 -1.851 1.00 1.00 O ATOM 0 HA SER A 2 -5.172 13.471 -0.518 1.00 1.00 H new ATOM 0 HB2 SER A 2 -5.317 16.428 -0.133 1.00 1.00 H new ATOM 0 HB3 SER A 2 -3.707 15.739 -0.067 1.00 1.00 H new ATOM 0 HG SER A 2 -4.330 16.308 -2.226 1.00 1.00 H new ATOM 21 N LEU A 3 -4.264 14.957 2.285 1.00 1.00 N ATOM 22 CA LEU A 3 -3.541 14.757 3.535 1.00 1.00 C ATOM 23 C LEU A 3 -4.362 13.917 4.509 1.00 1.00 C ATOM 24 O LEU A 3 -5.581 14.065 4.598 1.00 1.00 O ATOM 25 CB LEU A 3 -3.195 16.105 4.172 1.00 1.00 C ATOM 26 CG LEU A 3 -4.334 17.128 4.184 1.00 1.00 C ATOM 27 CD1 LEU A 3 -4.379 17.862 5.516 1.00 1.00 C ATOM 28 CD2 LEU A 3 -4.176 18.113 3.035 1.00 1.00 C ATOM 0 H LEU A 3 -4.542 15.922 2.108 1.00 1.00 H new ATOM 0 HA LEU A 3 -2.618 14.223 3.310 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -2.872 15.932 5.198 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -2.347 16.535 3.639 1.00 1.00 H new ATOM 0 HG LEU A 3 -5.277 16.596 4.054 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -5.195 18.585 5.506 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -4.540 17.145 6.321 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -3.435 18.383 5.677 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -4.994 18.833 3.058 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -3.226 18.639 3.135 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -4.194 17.573 2.088 1.00 1.00 H new ATOM 40 N LEU A 4 -3.684 13.036 5.238 1.00 1.00 N ATOM 41 CA LEU A 4 -4.349 12.171 6.205 1.00 1.00 C ATOM 42 C LEU A 4 -5.353 11.253 5.516 1.00 1.00 C ATOM 43 O LEU A 4 -5.931 11.608 4.489 1.00 1.00 O ATOM 44 CB LEU A 4 -5.050 13.012 7.276 1.00 1.00 C ATOM 45 CG LEU A 4 -4.485 12.860 8.690 1.00 1.00 C ATOM 46 CD1 LEU A 4 -4.699 11.443 9.201 1.00 1.00 C ATOM 47 CD2 LEU A 4 -3.007 13.220 8.714 1.00 1.00 C ATOM 0 H LEU A 4 -2.675 12.903 5.177 1.00 1.00 H new ATOM 0 HA LEU A 4 -3.591 11.550 6.683 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -4.991 14.062 6.988 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.107 12.745 7.292 1.00 1.00 H new ATOM 0 HG LEU A 4 -5.017 13.546 9.349 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -4.291 11.354 10.208 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -5.766 11.221 9.221 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -4.194 10.738 8.541 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -2.621 13.106 9.727 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -2.461 12.559 8.041 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -2.879 14.253 8.391 1.00 1.00 H new ATOM 59 N LYS A 5 -5.554 10.069 6.089 1.00 1.00 N ATOM 60 CA LYS A 5 -6.486 9.093 5.534 1.00 1.00 C ATOM 61 C LYS A 5 -6.046 8.648 4.139 1.00 1.00 C ATOM 62 O LYS A 5 -5.768 9.479 3.275 1.00 1.00 O ATOM 63 CB LYS A 5 -7.899 9.678 5.475 1.00 1.00 C ATOM 64 CG LYS A 5 -8.572 9.782 6.835 1.00 1.00 C ATOM 65 CD LYS A 5 -10.027 9.345 6.773 1.00 1.00 C ATOM 66 CE LYS A 5 -10.177 7.862 7.070 1.00 1.00 C ATOM 67 NZ LYS A 5 -11.537 7.362 6.727 1.00 1.00 N ATOM 0 H LYS A 5 -5.082 9.762 6.940 1.00 1.00 H new ATOM 0 HA LYS A 5 -6.490 8.221 6.188 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -7.854 10.669 5.024 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -8.513 9.058 4.822 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -8.036 9.164 7.555 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -8.515 10.810 7.192 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -10.612 9.922 7.490 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -10.431 9.562 5.784 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -9.431 7.302 6.506 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -9.980 7.682 8.127 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -11.599 6.347 6.944 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -12.247 7.879 7.283 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -11.716 7.511 5.713 1.00 1.00 H new ATOM 81 N PRO A 6 -5.974 7.325 3.899 1.00 1.00 N ATOM 82 CA PRO A 6 -5.564 6.782 2.600 1.00 1.00 C ATOM 83 C PRO A 6 -6.641 6.954 1.534 1.00 1.00 C ATOM 84 O PRO A 6 -7.829 7.031 1.844 1.00 1.00 O ATOM 85 CB PRO A 6 -5.335 5.299 2.895 1.00 1.00 C ATOM 86 CG PRO A 6 -6.236 5.001 4.042 1.00 1.00 C ATOM 87 CD PRO A 6 -6.287 6.257 4.869 1.00 1.00 C ATOM 0 HA PRO A 6 -4.687 7.292 2.202 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -5.576 4.681 2.030 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -4.293 5.101 3.147 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -7.231 4.723 3.694 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -5.857 4.164 4.628 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -7.269 6.400 5.320 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -5.563 6.230 5.683 1.00 1.00 H new ATOM 95 N ALA A 7 -6.216 7.013 0.276 1.00 1.00 N ATOM 96 CA ALA A 7 -7.142 7.175 -0.837 1.00 1.00 C ATOM 97 C ALA A 7 -6.566 6.591 -2.122 1.00 1.00 C ATOM 98 O ALA A 7 -6.883 7.049 -3.220 1.00 1.00 O ATOM 99 CB ALA A 7 -7.484 8.645 -1.029 1.00 1.00 C ATOM 0 H ALA A 7 -5.235 6.951 0.003 1.00 1.00 H new ATOM 0 HA ALA A 7 -8.055 6.629 -0.600 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -8.177 8.751 -1.864 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -7.947 9.032 -0.122 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.573 9.206 -1.239 1.00 1.00 H new ATOM 105 N ARG A 8 -5.720 5.576 -1.980 1.00 1.00 N ATOM 106 CA ARG A 8 -5.101 4.928 -3.131 1.00 1.00 C ATOM 107 C ARG A 8 -4.938 3.431 -2.889 1.00 1.00 C ATOM 108 O ARG A 8 -5.070 2.957 -1.762 1.00 1.00 O ATOM 109 CB ARG A 8 -3.741 5.563 -3.430 1.00 1.00 C ATOM 110 CG ARG A 8 -3.827 7.033 -3.805 1.00 1.00 C ATOM 111 CD ARG A 8 -2.874 7.378 -4.939 1.00 1.00 C ATOM 112 NE ARG A 8 -3.399 6.969 -6.239 1.00 1.00 N ATOM 113 CZ ARG A 8 -2.925 7.411 -7.402 1.00 1.00 C ATOM 114 NH1 ARG A 8 -1.918 8.275 -7.431 1.00 1.00 N ATOM 115 NH2 ARG A 8 -3.460 6.988 -8.540 1.00 1.00 N ATOM 0 H ARG A 8 -5.447 5.184 -1.079 1.00 1.00 H new ATOM 0 HA ARG A 8 -5.755 5.068 -3.992 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -3.099 5.456 -2.556 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -3.265 5.016 -4.244 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -4.848 7.275 -4.101 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -3.594 7.646 -2.934 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -2.690 8.452 -4.944 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -1.914 6.891 -4.766 1.00 1.00 H new ATOM 0 HE ARG A 8 -4.174 6.306 -6.257 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -1.503 8.604 -6.559 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -1.559 8.610 -8.325 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -4.234 6.324 -8.524 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -3.097 7.327 -9.431 1.00 1.00 H new ATOM 129 N PHE A 9 -4.648 2.692 -3.955 1.00 1.00 N ATOM 130 CA PHE A 9 -4.468 1.247 -3.854 1.00 1.00 C ATOM 131 C PHE A 9 -3.585 0.716 -4.983 1.00 1.00 C ATOM 132 O PHE A 9 -3.993 -0.159 -5.746 1.00 1.00 O ATOM 133 CB PHE A 9 -5.829 0.535 -3.852 1.00 1.00 C ATOM 134 CG PHE A 9 -6.554 0.535 -5.177 1.00 1.00 C ATOM 135 CD1 PHE A 9 -6.183 1.390 -6.206 1.00 1.00 C ATOM 136 CD2 PHE A 9 -7.620 -0.328 -5.384 1.00 1.00 C ATOM 137 CE1 PHE A 9 -6.858 1.381 -7.412 1.00 1.00 C ATOM 138 CE2 PHE A 9 -8.297 -0.340 -6.589 1.00 1.00 C ATOM 139 CZ PHE A 9 -7.916 0.514 -7.604 1.00 1.00 C ATOM 0 H PHE A 9 -4.533 3.068 -4.896 1.00 1.00 H new ATOM 0 HA PHE A 9 -3.963 1.038 -2.911 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -5.681 -0.498 -3.537 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -6.468 1.008 -3.106 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -5.357 2.071 -6.062 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -7.925 -0.999 -4.594 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -6.558 2.052 -8.204 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -9.125 -1.018 -6.736 1.00 1.00 H new ATOM 0 HZ PHE A 9 -8.444 0.504 -8.546 1.00 1.00 H new ATOM 149 N MET A 10 -2.371 1.249 -5.080 1.00 1.00 N ATOM 150 CA MET A 10 -1.434 0.827 -6.113 1.00 1.00 C ATOM 151 C MET A 10 -0.010 1.247 -5.765 1.00 1.00 C ATOM 152 O MET A 10 0.273 2.433 -5.593 1.00 1.00 O ATOM 153 CB MET A 10 -1.836 1.417 -7.466 1.00 1.00 C ATOM 154 CG MET A 10 -0.921 1.002 -8.606 1.00 1.00 C ATOM 155 SD MET A 10 -0.625 2.337 -9.782 1.00 1.00 S ATOM 156 CE MET A 10 0.444 1.518 -10.963 1.00 1.00 C ATOM 0 H MET A 10 -2.014 1.973 -4.456 1.00 1.00 H new ATOM 0 HA MET A 10 -1.466 -0.261 -6.173 1.00 1.00 H new ATOM 0 HB2 MET A 10 -2.855 1.109 -7.699 1.00 1.00 H new ATOM 0 HB3 MET A 10 -1.840 2.504 -7.392 1.00 1.00 H new ATOM 0 HG2 MET A 10 0.032 0.665 -8.198 1.00 1.00 H new ATOM 0 HG3 MET A 10 -1.361 0.153 -9.129 1.00 1.00 H new ATOM 0 HE1 MET A 10 0.715 2.217 -11.755 1.00 1.00 H new ATOM 0 HE2 MET A 10 1.347 1.174 -10.459 1.00 1.00 H new ATOM 0 HE3 MET A 10 -0.078 0.664 -11.395 1.00 1.00 H new ATOM 166 N CYS A 11 0.882 0.268 -5.666 1.00 1.00 N ATOM 167 CA CYS A 11 2.278 0.534 -5.345 1.00 1.00 C ATOM 168 C CYS A 11 3.062 0.885 -6.607 1.00 1.00 C ATOM 169 O CYS A 11 3.666 0.016 -7.235 1.00 1.00 O ATOM 170 CB CYS A 11 2.910 -0.679 -4.656 1.00 1.00 C ATOM 171 SG CYS A 11 4.178 -0.254 -3.418 1.00 1.00 S ATOM 0 H CYS A 11 0.662 -0.718 -5.804 1.00 1.00 H new ATOM 0 HA CYS A 11 2.314 1.384 -4.664 1.00 1.00 H new ATOM 0 HB2 CYS A 11 2.124 -1.258 -4.171 1.00 1.00 H new ATOM 0 HB3 CYS A 11 3.358 -1.321 -5.414 1.00 1.00 H new ATOM 0 HG CYS A 11 5.222 -1.009 -3.590 1.00 1.00 H new ATOM 176 N LEU A 12 3.042 2.164 -6.972 1.00 1.00 N ATOM 177 CA LEU A 12 3.749 2.633 -8.165 1.00 1.00 C ATOM 178 C LEU A 12 5.206 2.173 -8.159 1.00 1.00 C ATOM 179 O LEU A 12 5.698 1.643 -9.155 1.00 1.00 O ATOM 180 CB LEU A 12 3.683 4.161 -8.273 1.00 1.00 C ATOM 181 CG LEU A 12 2.378 4.798 -7.783 1.00 1.00 C ATOM 182 CD1 LEU A 12 2.560 5.397 -6.394 1.00 1.00 C ATOM 183 CD2 LEU A 12 1.899 5.857 -8.766 1.00 1.00 C ATOM 0 H LEU A 12 2.546 2.894 -6.462 1.00 1.00 H new ATOM 0 HA LEU A 12 3.253 2.198 -9.033 1.00 1.00 H new ATOM 0 HB2 LEU A 12 4.511 4.585 -7.704 1.00 1.00 H new ATOM 0 HB3 LEU A 12 3.836 4.442 -9.315 1.00 1.00 H new ATOM 0 HG LEU A 12 1.618 4.019 -7.721 1.00 1.00 H new ATOM 0 HD11 LEU A 12 1.622 5.844 -6.065 1.00 1.00 H new ATOM 0 HD12 LEU A 12 2.853 4.613 -5.695 1.00 1.00 H new ATOM 0 HD13 LEU A 12 3.335 6.163 -6.427 1.00 1.00 H new ATOM 0 HD21 LEU A 12 0.971 6.298 -8.402 1.00 1.00 H new ATOM 0 HD22 LEU A 12 2.657 6.634 -8.862 1.00 1.00 H new ATOM 0 HD23 LEU A 12 1.725 5.398 -9.739 1.00 1.00 H new ATOM 195 N PRO A 13 5.920 2.368 -7.036 1.00 1.00 N ATOM 196 CA PRO A 13 7.322 1.973 -6.906 1.00 1.00 C ATOM 197 C PRO A 13 7.476 0.483 -6.607 1.00 1.00 C ATOM 198 O PRO A 13 8.176 0.097 -5.671 1.00 1.00 O ATOM 199 CB PRO A 13 7.832 2.815 -5.721 1.00 1.00 C ATOM 200 CG PRO A 13 6.672 3.654 -5.274 1.00 1.00 C ATOM 201 CD PRO A 13 5.435 2.988 -5.802 1.00 1.00 C ATOM 0 HA PRO A 13 7.877 2.140 -7.829 1.00 1.00 H new ATOM 0 HB2 PRO A 13 8.184 2.175 -4.912 1.00 1.00 H new ATOM 0 HB3 PRO A 13 8.672 3.441 -6.021 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.641 3.724 -4.187 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.759 4.671 -5.657 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.040 2.250 -5.104 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.637 3.705 -5.993 1.00 1.00 H new ATOM 209 N CYS A 14 6.813 -0.350 -7.404 1.00 1.00 N ATOM 210 CA CYS A 14 6.873 -1.792 -7.217 1.00 1.00 C ATOM 211 C CYS A 14 6.526 -2.523 -8.511 1.00 1.00 C ATOM 212 O CYS A 14 7.242 -3.429 -8.937 1.00 1.00 O ATOM 213 CB CYS A 14 5.913 -2.212 -6.105 1.00 1.00 C ATOM 214 SG CYS A 14 6.738 -2.790 -4.587 1.00 1.00 S ATOM 0 H CYS A 14 6.229 -0.049 -8.184 1.00 1.00 H new ATOM 0 HA CYS A 14 7.891 -2.061 -6.935 1.00 1.00 H new ATOM 0 HB2 CYS A 14 5.270 -1.368 -5.857 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.266 -3.006 -6.479 1.00 1.00 H new ATOM 0 HG CYS A 14 5.842 -3.097 -3.696 1.00 1.00 H new ATOM 219 N GLY A 15 5.421 -2.121 -9.126 1.00 1.00 N ATOM 220 CA GLY A 15 4.989 -2.737 -10.358 1.00 1.00 C ATOM 221 C GLY A 15 3.651 -3.440 -10.226 1.00 1.00 C ATOM 222 O GLY A 15 2.982 -3.705 -11.225 1.00 1.00 O ATOM 0 H GLY A 15 4.815 -1.374 -8.788 1.00 1.00 H new ATOM 0 HA2 GLY A 15 4.919 -1.975 -11.135 1.00 1.00 H new ATOM 0 HA3 GLY A 15 5.741 -3.456 -10.683 1.00 1.00 H new ATOM 226 N ILE A 16 3.259 -3.744 -8.992 1.00 1.00 N ATOM 227 CA ILE A 16 1.993 -4.422 -8.738 1.00 1.00 C ATOM 228 C ILE A 16 0.913 -3.434 -8.308 1.00 1.00 C ATOM 229 O ILE A 16 1.210 -2.307 -7.910 1.00 1.00 O ATOM 230 CB ILE A 16 2.141 -5.505 -7.652 1.00 1.00 C ATOM 231 CG1 ILE A 16 2.885 -4.945 -6.439 1.00 1.00 C ATOM 232 CG2 ILE A 16 2.866 -6.719 -8.211 1.00 1.00 C ATOM 233 CD1 ILE A 16 2.856 -5.864 -5.236 1.00 1.00 C ATOM 0 H ILE A 16 3.800 -3.532 -8.154 1.00 1.00 H new ATOM 0 HA ILE A 16 1.698 -4.894 -9.675 1.00 1.00 H new ATOM 0 HB ILE A 16 1.146 -5.815 -7.332 1.00 1.00 H new ATOM 0 HG12 ILE A 16 3.922 -4.754 -6.715 1.00 1.00 H new ATOM 0 HG13 ILE A 16 2.446 -3.986 -6.164 1.00 1.00 H new ATOM 0 HG21 ILE A 16 2.963 -7.475 -7.432 1.00 1.00 H new ATOM 0 HG22 ILE A 16 2.298 -7.129 -9.046 1.00 1.00 H new ATOM 0 HG23 ILE A 16 3.857 -6.424 -8.556 1.00 1.00 H new ATOM 0 HD11 ILE A 16 3.403 -5.404 -4.413 1.00 1.00 H new ATOM 0 HD12 ILE A 16 1.823 -6.036 -4.934 1.00 1.00 H new ATOM 0 HD13 ILE A 16 3.322 -6.815 -5.494 1.00 1.00 H new ATOM 245 N ALA A 17 -0.341 -3.865 -8.393 1.00 1.00 N ATOM 246 CA ALA A 17 -1.469 -3.024 -8.013 1.00 1.00 C ATOM 247 C ALA A 17 -2.579 -3.854 -7.377 1.00 1.00 C ATOM 248 O ALA A 17 -3.238 -4.647 -8.049 1.00 1.00 O ATOM 249 CB ALA A 17 -1.999 -2.273 -9.225 1.00 1.00 C ATOM 0 H ALA A 17 -0.602 -4.794 -8.723 1.00 1.00 H new ATOM 0 HA ALA A 17 -1.121 -2.301 -7.275 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -2.841 -1.649 -8.927 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -1.210 -1.644 -9.637 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -2.326 -2.987 -9.981 1.00 1.00 H new ATOM 255 N PHE A 18 -2.775 -3.674 -6.075 1.00 1.00 N ATOM 256 CA PHE A 18 -3.787 -4.401 -5.344 1.00 1.00 C ATOM 257 C PHE A 18 -5.144 -3.714 -5.459 1.00 1.00 C ATOM 258 O PHE A 18 -5.276 -2.525 -5.168 1.00 1.00 O ATOM 259 CB PHE A 18 -3.366 -4.492 -3.883 1.00 1.00 C ATOM 260 CG PHE A 18 -2.224 -5.439 -3.647 1.00 1.00 C ATOM 261 CD1 PHE A 18 -2.434 -6.809 -3.619 1.00 1.00 C ATOM 262 CD2 PHE A 18 -0.939 -4.958 -3.456 1.00 1.00 C ATOM 263 CE1 PHE A 18 -1.383 -7.680 -3.406 1.00 1.00 C ATOM 264 CE2 PHE A 18 0.116 -5.824 -3.242 1.00 1.00 C ATOM 265 CZ PHE A 18 -0.106 -7.187 -3.217 1.00 1.00 C ATOM 0 H PHE A 18 -2.236 -3.022 -5.506 1.00 1.00 H new ATOM 0 HA PHE A 18 -3.885 -5.401 -5.767 1.00 1.00 H new ATOM 0 HB2 PHE A 18 -3.083 -3.500 -3.532 1.00 1.00 H new ATOM 0 HB3 PHE A 18 -4.221 -4.810 -3.286 1.00 1.00 H new ATOM 0 HD1 PHE A 18 -3.430 -7.200 -3.765 1.00 1.00 H new ATOM 0 HD2 PHE A 18 -0.760 -3.893 -3.475 1.00 1.00 H new ATOM 0 HE1 PHE A 18 -1.559 -8.745 -3.387 1.00 1.00 H new ATOM 0 HE2 PHE A 18 1.113 -5.436 -3.094 1.00 1.00 H new ATOM 0 HZ PHE A 18 0.717 -7.866 -3.050 1.00 1.00 H new ATOM 275 N SER A 19 -6.151 -4.469 -5.888 1.00 1.00 N ATOM 276 CA SER A 19 -7.500 -3.933 -6.045 1.00 1.00 C ATOM 277 C SER A 19 -8.282 -3.986 -4.732 1.00 1.00 C ATOM 278 O SER A 19 -9.471 -4.308 -4.723 1.00 1.00 O ATOM 279 CB SER A 19 -8.251 -4.706 -7.131 1.00 1.00 C ATOM 280 OG SER A 19 -9.188 -3.875 -7.795 1.00 1.00 O ATOM 0 H SER A 19 -6.059 -5.455 -6.133 1.00 1.00 H new ATOM 0 HA SER A 19 -7.410 -2.888 -6.340 1.00 1.00 H new ATOM 0 HB2 SER A 19 -7.540 -5.107 -7.853 1.00 1.00 H new ATOM 0 HB3 SER A 19 -8.767 -5.557 -6.685 1.00 1.00 H new ATOM 0 HG SER A 19 -9.653 -4.393 -8.485 1.00 1.00 H new ATOM 286 N SER A 20 -7.617 -3.666 -3.626 1.00 1.00 N ATOM 287 CA SER A 20 -8.261 -3.677 -2.319 1.00 1.00 C ATOM 288 C SER A 20 -7.409 -2.935 -1.289 1.00 1.00 C ATOM 289 O SER A 20 -6.182 -2.934 -1.373 1.00 1.00 O ATOM 290 CB SER A 20 -8.520 -5.118 -1.866 1.00 1.00 C ATOM 291 OG SER A 20 -8.378 -5.253 -0.461 1.00 1.00 O ATOM 0 H SER A 20 -6.633 -3.396 -3.610 1.00 1.00 H new ATOM 0 HA SER A 20 -9.218 -3.161 -2.402 1.00 1.00 H new ATOM 0 HB2 SER A 20 -9.525 -5.419 -2.162 1.00 1.00 H new ATOM 0 HB3 SER A 20 -7.825 -5.790 -2.370 1.00 1.00 H new ATOM 0 HG SER A 20 -7.584 -5.792 -0.263 1.00 1.00 H new ATOM 297 N PRO A 21 -8.055 -2.288 -0.302 1.00 1.00 N ATOM 298 CA PRO A 21 -7.351 -1.537 0.743 1.00 1.00 C ATOM 299 C PRO A 21 -6.608 -2.446 1.719 1.00 1.00 C ATOM 300 O PRO A 21 -5.450 -2.198 2.055 1.00 1.00 O ATOM 301 CB PRO A 21 -8.476 -0.790 1.463 1.00 1.00 C ATOM 302 CG PRO A 21 -9.691 -1.620 1.231 1.00 1.00 C ATOM 303 CD PRO A 21 -9.519 -2.236 -0.131 1.00 1.00 C ATOM 0 HA PRO A 21 -6.584 -0.885 0.325 1.00 1.00 H new ATOM 0 HB2 PRO A 21 -8.265 -0.686 2.527 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -8.602 0.216 1.064 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -9.790 -2.389 1.997 1.00 1.00 H new ATOM 0 HG3 PRO A 21 -10.594 -1.010 1.272 1.00 1.00 H new ATOM 0 HD2 PRO A 21 -9.965 -3.229 -0.182 1.00 1.00 H new ATOM 0 HD3 PRO A 21 -9.993 -1.634 -0.907 1.00 1.00 H new ATOM 311 N SER A 22 -7.282 -3.498 2.172 1.00 1.00 N ATOM 312 CA SER A 22 -6.684 -4.441 3.111 1.00 1.00 C ATOM 313 C SER A 22 -5.427 -5.072 2.524 1.00 1.00 C ATOM 314 O SER A 22 -4.448 -5.300 3.234 1.00 1.00 O ATOM 315 CB SER A 22 -7.691 -5.531 3.483 1.00 1.00 C ATOM 316 OG SER A 22 -8.591 -5.076 4.479 1.00 1.00 O ATOM 0 H SER A 22 -8.241 -3.719 1.905 1.00 1.00 H new ATOM 0 HA SER A 22 -6.405 -3.891 4.010 1.00 1.00 H new ATOM 0 HB2 SER A 22 -8.248 -5.834 2.596 1.00 1.00 H new ATOM 0 HB3 SER A 22 -7.161 -6.413 3.843 1.00 1.00 H new ATOM 0 HG SER A 22 -9.225 -5.790 4.698 1.00 1.00 H new ATOM 322 N THR A 23 -5.456 -5.347 1.224 1.00 1.00 N ATOM 323 CA THR A 23 -4.308 -5.947 0.553 1.00 1.00 C ATOM 324 C THR A 23 -3.100 -5.028 0.644 1.00 1.00 C ATOM 325 O THR A 23 -1.971 -5.486 0.825 1.00 1.00 O ATOM 326 CB THR A 23 -4.634 -6.250 -0.913 1.00 1.00 C ATOM 327 OG1 THR A 23 -5.920 -5.762 -1.255 1.00 1.00 O ATOM 328 CG2 THR A 23 -4.601 -7.728 -1.240 1.00 1.00 C ATOM 0 H THR A 23 -6.256 -5.166 0.618 1.00 1.00 H new ATOM 0 HA THR A 23 -4.072 -6.886 1.055 1.00 1.00 H new ATOM 0 HB THR A 23 -3.857 -5.749 -1.490 1.00 1.00 H new ATOM 0 HG1 THR A 23 -5.870 -4.798 -1.424 1.00 1.00 H new ATOM 0 HG21 THR A 23 -4.841 -7.873 -2.293 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.606 -8.124 -1.037 1.00 1.00 H new ATOM 0 HG23 THR A 23 -5.333 -8.253 -0.626 1.00 1.00 H new ATOM 336 N LEU A 24 -3.346 -3.729 0.535 1.00 1.00 N ATOM 337 CA LEU A 24 -2.281 -2.743 0.624 1.00 1.00 C ATOM 338 C LEU A 24 -1.562 -2.881 1.952 1.00 1.00 C ATOM 339 O LEU A 24 -0.333 -2.871 2.017 1.00 1.00 O ATOM 340 CB LEU A 24 -2.843 -1.328 0.485 1.00 1.00 C ATOM 341 CG LEU A 24 -4.037 -1.181 -0.460 1.00 1.00 C ATOM 342 CD1 LEU A 24 -4.413 0.283 -0.617 1.00 1.00 C ATOM 343 CD2 LEU A 24 -3.726 -1.803 -1.813 1.00 1.00 C ATOM 0 H LEU A 24 -4.275 -3.335 0.385 1.00 1.00 H new ATOM 0 HA LEU A 24 -1.577 -2.919 -0.190 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -3.139 -0.975 1.473 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -2.045 -0.672 0.138 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.887 -1.709 -0.028 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -5.264 0.370 -1.292 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.678 0.697 0.356 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -3.567 0.834 -1.027 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -4.587 -1.689 -2.472 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -2.863 -1.304 -2.253 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -3.505 -2.863 -1.684 1.00 1.00 H new ATOM 355 N GLU A 25 -2.346 -3.024 3.009 1.00 1.00 N ATOM 356 CA GLU A 25 -1.797 -3.183 4.345 1.00 1.00 C ATOM 357 C GLU A 25 -1.026 -4.491 4.441 1.00 1.00 C ATOM 358 O GLU A 25 -0.078 -4.613 5.217 1.00 1.00 O ATOM 359 CB GLU A 25 -2.916 -3.145 5.391 1.00 1.00 C ATOM 360 CG GLU A 25 -2.505 -2.485 6.696 1.00 1.00 C ATOM 361 CD GLU A 25 -2.884 -3.310 7.912 1.00 1.00 C ATOM 362 OE1 GLU A 25 -4.038 -3.188 8.375 1.00 1.00 O ATOM 363 OE2 GLU A 25 -2.027 -4.075 8.400 1.00 1.00 O ATOM 0 H GLU A 25 -3.365 -3.033 2.967 1.00 1.00 H new ATOM 0 HA GLU A 25 -1.113 -2.358 4.543 1.00 1.00 H new ATOM 0 HB2 GLU A 25 -3.771 -2.611 4.977 1.00 1.00 H new ATOM 0 HB3 GLU A 25 -3.245 -4.164 5.596 1.00 1.00 H new ATOM 0 HG2 GLU A 25 -1.427 -2.323 6.693 1.00 1.00 H new ATOM 0 HG3 GLU A 25 -2.975 -1.504 6.766 1.00 1.00 H new ATOM 370 N ALA A 26 -1.432 -5.462 3.631 1.00 1.00 N ATOM 371 CA ALA A 26 -0.783 -6.750 3.602 1.00 1.00 C ATOM 372 C ALA A 26 0.545 -6.651 2.871 1.00 1.00 C ATOM 373 O ALA A 26 1.521 -7.308 3.231 1.00 1.00 O ATOM 374 CB ALA A 26 -1.681 -7.790 2.948 1.00 1.00 C ATOM 0 H ALA A 26 -2.215 -5.372 2.984 1.00 1.00 H new ATOM 0 HA ALA A 26 -0.592 -7.066 4.628 1.00 1.00 H new ATOM 0 HB1 ALA A 26 -1.173 -8.754 2.936 1.00 1.00 H new ATOM 0 HB2 ALA A 26 -2.609 -7.876 3.513 1.00 1.00 H new ATOM 0 HB3 ALA A 26 -1.905 -7.486 1.926 1.00 1.00 H new ATOM 380 N HIS A 27 0.572 -5.804 1.849 1.00 1.00 N ATOM 381 CA HIS A 27 1.778 -5.586 1.068 1.00 1.00 C ATOM 382 C HIS A 27 2.754 -4.743 1.871 1.00 1.00 C ATOM 383 O HIS A 27 3.921 -5.099 2.034 1.00 1.00 O ATOM 384 CB HIS A 27 1.432 -4.892 -0.250 1.00 1.00 C ATOM 385 CG HIS A 27 2.620 -4.584 -1.106 1.00 1.00 C ATOM 386 ND1 HIS A 27 3.307 -5.527 -1.838 1.00 1.00 N ATOM 387 CD2 HIS A 27 3.238 -3.399 -1.348 1.00 1.00 C ATOM 388 CE1 HIS A 27 4.297 -4.901 -2.488 1.00 1.00 C ATOM 389 NE2 HIS A 27 4.298 -3.608 -2.225 1.00 1.00 N ATOM 0 H HIS A 27 -0.232 -5.256 1.543 1.00 1.00 H new ATOM 0 HA HIS A 27 2.241 -6.546 0.840 1.00 1.00 H new ATOM 0 HB2 HIS A 27 0.746 -5.525 -0.813 1.00 1.00 H new ATOM 0 HB3 HIS A 27 0.904 -3.964 -0.032 1.00 1.00 H new ATOM 0 HD1 HIS A 27 3.099 -6.525 -1.878 1.00 1.00 H new ATOM 0 HD2 HIS A 27 2.952 -2.446 -0.927 1.00 1.00 H new ATOM 0 HE1 HIS A 27 5.003 -5.391 -3.142 1.00 1.00 H new ATOM 397 N GLN A 28 2.252 -3.635 2.398 1.00 1.00 N ATOM 398 CA GLN A 28 3.061 -2.750 3.217 1.00 1.00 C ATOM 399 C GLN A 28 3.511 -3.476 4.484 1.00 1.00 C ATOM 400 O GLN A 28 4.449 -3.048 5.158 1.00 1.00 O ATOM 401 CB GLN A 28 2.261 -1.496 3.585 1.00 1.00 C ATOM 402 CG GLN A 28 2.803 -0.222 2.958 1.00 1.00 C ATOM 403 CD GLN A 28 3.481 0.683 3.968 1.00 1.00 C ATOM 404 OE1 GLN A 28 2.896 1.042 4.989 1.00 1.00 O ATOM 405 NE2 GLN A 28 4.723 1.061 3.685 1.00 1.00 N ATOM 0 H GLN A 28 1.287 -3.329 2.272 1.00 1.00 H new ATOM 0 HA GLN A 28 3.942 -2.451 2.650 1.00 1.00 H new ATOM 0 HB2 GLN A 28 1.225 -1.632 3.274 1.00 1.00 H new ATOM 0 HB3 GLN A 28 2.256 -1.384 4.669 1.00 1.00 H new ATOM 0 HG2 GLN A 28 3.514 -0.482 2.174 1.00 1.00 H new ATOM 0 HG3 GLN A 28 1.986 0.320 2.481 1.00 1.00 H new ATOM 0 HE21 GLN A 28 5.171 0.740 2.827 1.00 1.00 H new ATOM 0 HE22 GLN A 28 5.229 1.672 4.326 1.00 1.00 H new ATOM 414 N ALA A 29 2.828 -4.576 4.803 1.00 1.00 N ATOM 415 CA ALA A 29 3.145 -5.362 5.986 1.00 1.00 C ATOM 416 C ALA A 29 4.510 -6.034 5.876 1.00 1.00 C ATOM 417 O ALA A 29 5.395 -5.784 6.694 1.00 1.00 O ATOM 418 CB ALA A 29 2.060 -6.402 6.229 1.00 1.00 C ATOM 0 H ALA A 29 2.050 -4.940 4.254 1.00 1.00 H new ATOM 0 HA ALA A 29 3.187 -4.679 6.835 1.00 1.00 H new ATOM 0 HB1 ALA A 29 2.307 -6.985 7.116 1.00 1.00 H new ATOM 0 HB2 ALA A 29 1.103 -5.902 6.378 1.00 1.00 H new ATOM 0 HB3 ALA A 29 1.992 -7.065 5.367 1.00 1.00 H new ATOM 424 N TYR A 30 4.677 -6.909 4.884 1.00 1.00 N ATOM 425 CA TYR A 30 5.938 -7.618 4.722 1.00 1.00 C ATOM 426 C TYR A 30 6.298 -7.870 3.257 1.00 1.00 C ATOM 427 O TYR A 30 7.202 -8.654 2.969 1.00 1.00 O ATOM 428 CB TYR A 30 5.867 -8.949 5.463 1.00 1.00 C ATOM 429 CG TYR A 30 6.129 -8.832 6.948 1.00 1.00 C ATOM 430 CD1 TYR A 30 5.128 -8.416 7.816 1.00 1.00 C ATOM 431 CD2 TYR A 30 7.375 -9.139 7.481 1.00 1.00 C ATOM 432 CE1 TYR A 30 5.360 -8.306 9.174 1.00 1.00 C ATOM 433 CE2 TYR A 30 7.615 -9.033 8.839 1.00 1.00 C ATOM 434 CZ TYR A 30 6.605 -8.616 9.680 1.00 1.00 C ATOM 435 OH TYR A 30 6.839 -8.509 11.032 1.00 1.00 O ATOM 0 H TYR A 30 3.964 -7.139 4.192 1.00 1.00 H new ATOM 0 HA TYR A 30 6.720 -6.983 5.138 1.00 1.00 H new ATOM 0 HB2 TYR A 30 4.881 -9.388 5.310 1.00 1.00 H new ATOM 0 HB3 TYR A 30 6.593 -9.636 5.028 1.00 1.00 H new ATOM 0 HD1 TYR A 30 4.151 -8.174 7.423 1.00 1.00 H new ATOM 0 HD2 TYR A 30 8.168 -9.465 6.825 1.00 1.00 H new ATOM 0 HE1 TYR A 30 4.571 -7.979 9.835 1.00 1.00 H new ATOM 0 HE2 TYR A 30 8.589 -9.276 9.239 1.00 1.00 H new ATOM 0 HH TYR A 30 7.765 -8.765 11.225 1.00 1.00 H new ATOM 445 N TYR A 31 5.607 -7.214 2.327 1.00 1.00 N ATOM 446 CA TYR A 31 5.900 -7.402 0.909 1.00 1.00 C ATOM 447 C TYR A 31 6.863 -6.336 0.401 1.00 1.00 C ATOM 448 O TYR A 31 7.935 -6.651 -0.115 1.00 1.00 O ATOM 449 CB TYR A 31 4.615 -7.375 0.081 1.00 1.00 C ATOM 450 CG TYR A 31 3.923 -8.716 -0.013 1.00 1.00 C ATOM 451 CD1 TYR A 31 3.826 -9.552 1.093 1.00 1.00 C ATOM 452 CD2 TYR A 31 3.368 -9.148 -1.211 1.00 1.00 C ATOM 453 CE1 TYR A 31 3.194 -10.778 1.008 1.00 1.00 C ATOM 454 CE2 TYR A 31 2.736 -10.373 -1.305 1.00 1.00 C ATOM 455 CZ TYR A 31 2.652 -11.185 -0.193 1.00 1.00 C ATOM 456 OH TYR A 31 2.024 -12.406 -0.283 1.00 1.00 O ATOM 0 H TYR A 31 4.852 -6.558 2.525 1.00 1.00 H new ATOM 0 HA TYR A 31 6.372 -8.378 0.798 1.00 1.00 H new ATOM 0 HB2 TYR A 31 3.927 -6.651 0.518 1.00 1.00 H new ATOM 0 HB3 TYR A 31 4.849 -7.026 -0.925 1.00 1.00 H new ATOM 0 HD1 TYR A 31 4.252 -9.238 2.035 1.00 1.00 H new ATOM 0 HD2 TYR A 31 3.432 -8.515 -2.084 1.00 1.00 H new ATOM 0 HE1 TYR A 31 3.125 -11.414 1.878 1.00 1.00 H new ATOM 0 HE2 TYR A 31 2.310 -10.693 -2.244 1.00 1.00 H new ATOM 0 HH TYR A 31 1.697 -12.539 -1.197 1.00 1.00 H new ATOM 466 N CYS A 32 6.475 -5.076 0.550 1.00 1.00 N ATOM 467 CA CYS A 32 7.308 -3.965 0.103 1.00 1.00 C ATOM 468 C CYS A 32 8.632 -3.940 0.860 1.00 1.00 C ATOM 469 O CYS A 32 8.777 -3.230 1.855 1.00 1.00 O ATOM 470 CB CYS A 32 6.571 -2.637 0.291 1.00 1.00 C ATOM 471 SG CYS A 32 6.813 -1.456 -1.074 1.00 1.00 S ATOM 0 H CYS A 32 5.591 -4.797 0.976 1.00 1.00 H new ATOM 0 HA CYS A 32 7.519 -4.105 -0.957 1.00 1.00 H new ATOM 0 HB2 CYS A 32 5.505 -2.837 0.400 1.00 1.00 H new ATOM 0 HB3 CYS A 32 6.906 -2.176 1.220 1.00 1.00 H new ATOM 0 HG CYS A 32 6.759 -2.088 -2.209 1.00 1.00 H new ATOM 476 N SER A 33 9.597 -4.721 0.380 1.00 1.00 N ATOM 477 CA SER A 33 10.916 -4.794 1.005 1.00 1.00 C ATOM 478 C SER A 33 10.861 -5.606 2.296 1.00 1.00 C ATOM 479 O SER A 33 9.814 -6.142 2.661 1.00 1.00 O ATOM 480 CB SER A 33 11.459 -3.390 1.293 1.00 1.00 C ATOM 481 OG SER A 33 12.802 -3.264 0.857 1.00 1.00 O ATOM 0 H SER A 33 9.490 -5.314 -0.443 1.00 1.00 H new ATOM 0 HA SER A 33 11.588 -5.293 0.307 1.00 1.00 H new ATOM 0 HB2 SER A 33 10.839 -2.647 0.791 1.00 1.00 H new ATOM 0 HB3 SER A 33 11.400 -3.186 2.362 1.00 1.00 H new ATOM 0 HG SER A 33 13.125 -2.359 1.050 1.00 1.00 H new ATOM 487 N HIS A 34 11.996 -5.695 2.981 1.00 1.00 N ATOM 488 CA HIS A 34 12.080 -6.443 4.230 1.00 1.00 C ATOM 489 C HIS A 34 12.290 -5.506 5.414 1.00 1.00 C ATOM 490 O HIS A 34 13.420 -5.278 5.845 1.00 1.00 O ATOM 491 CB HIS A 34 13.218 -7.463 4.164 1.00 1.00 C ATOM 492 CG HIS A 34 13.014 -8.520 3.124 1.00 1.00 C ATOM 493 ND1 HIS A 34 13.112 -8.275 1.771 1.00 1.00 N ATOM 494 CD2 HIS A 34 12.715 -9.836 3.245 1.00 1.00 C ATOM 495 CE1 HIS A 34 12.882 -9.392 1.104 1.00 1.00 C ATOM 496 NE2 HIS A 34 12.639 -10.354 1.975 1.00 1.00 N ATOM 0 H HIS A 34 12.871 -5.258 2.692 1.00 1.00 H new ATOM 0 HA HIS A 34 11.137 -6.970 4.371 1.00 1.00 H new ATOM 0 HB2 HIS A 34 14.152 -6.940 3.960 1.00 1.00 H new ATOM 0 HB3 HIS A 34 13.325 -7.939 5.139 1.00 1.00 H new ATOM 0 HD2 HIS A 34 12.565 -10.377 4.168 1.00 1.00 H new ATOM 0 HE1 HIS A 34 12.891 -9.500 0.029 1.00 1.00 H new ATOM 0 HE2 HIS A 34 12.429 -11.325 1.743 1.00 1.00 H new ATOM 505 N ARG A 35 11.194 -4.966 5.938 1.00 1.00 N ATOM 506 CA ARG A 35 11.259 -4.055 7.074 1.00 1.00 C ATOM 507 C ARG A 35 11.351 -4.828 8.386 1.00 1.00 C ATOM 508 O ARG A 35 11.362 -6.058 8.392 1.00 1.00 O ATOM 509 CB ARG A 35 10.032 -3.141 7.095 1.00 1.00 C ATOM 510 CG ARG A 35 10.092 -2.018 6.071 1.00 1.00 C ATOM 511 CD ARG A 35 9.647 -0.690 6.668 1.00 1.00 C ATOM 512 NE ARG A 35 8.309 -0.309 6.221 1.00 1.00 N ATOM 513 CZ ARG A 35 7.184 -0.776 6.759 1.00 1.00 C ATOM 514 NH1 ARG A 35 7.229 -1.642 7.764 1.00 1.00 N ATOM 515 NH2 ARG A 35 6.010 -0.376 6.291 1.00 1.00 N ATOM 0 H ARG A 35 10.251 -5.144 5.594 1.00 1.00 H new ATOM 0 HA ARG A 35 12.156 -3.445 6.966 1.00 1.00 H new ATOM 0 HB2 ARG A 35 9.140 -3.740 6.913 1.00 1.00 H new ATOM 0 HB3 ARG A 35 9.928 -2.709 8.090 1.00 1.00 H new ATOM 0 HG2 ARG A 35 11.110 -1.924 5.692 1.00 1.00 H new ATOM 0 HG3 ARG A 35 9.457 -2.266 5.221 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.660 -0.759 7.756 1.00 1.00 H new ATOM 0 HD3 ARG A 35 10.357 0.089 6.390 1.00 1.00 H new ATOM 0 HE ARG A 35 8.232 0.355 5.450 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.129 -1.954 8.129 1.00 1.00 H new ATOM 0 HH12 ARG A 35 6.363 -1.996 8.172 1.00 1.00 H new ATOM 0 HH21 ARG A 35 5.969 0.289 5.519 1.00 1.00 H new ATOM 0 HH22 ARG A 35 5.148 -0.734 6.703 1.00 1.00 H new ATOM 529 N ILE A 36 11.417 -4.097 9.493 1.00 1.00 N ATOM 530 CA ILE A 36 11.507 -4.714 10.811 1.00 1.00 C ATOM 531 C ILE A 36 10.543 -4.054 11.793 1.00 1.00 C ATOM 532 O ILE A 36 9.847 -4.790 12.523 1.00 1.00 O ATOM 533 CB ILE A 36 12.941 -4.632 11.374 1.00 1.00 C ATOM 534 CG1 ILE A 36 13.035 -5.371 12.712 1.00 1.00 C ATOM 535 CG2 ILE A 36 13.370 -3.181 11.531 1.00 1.00 C ATOM 536 CD1 ILE A 36 14.239 -6.282 12.815 1.00 1.00 C ATOM 537 OXT ILE A 36 10.494 -2.806 11.824 1.00 1.00 O ATOM 0 H ILE A 36 11.410 -3.077 9.504 1.00 1.00 H new ATOM 0 HA ILE A 36 11.235 -5.763 10.691 1.00 1.00 H new ATOM 0 HB ILE A 36 13.617 -5.114 10.668 1.00 1.00 H new ATOM 0 HG12 ILE A 36 13.072 -4.640 13.520 1.00 1.00 H new ATOM 0 HG13 ILE A 36 12.130 -5.961 12.857 1.00 1.00 H new ATOM 0 HG21 ILE A 36 14.384 -3.142 11.929 1.00 1.00 H new ATOM 0 HG22 ILE A 36 13.342 -2.686 10.560 1.00 1.00 H new ATOM 0 HG23 ILE A 36 12.691 -2.673 12.216 1.00 1.00 H new ATOM 0 HD11 ILE A 36 14.242 -6.773 13.788 1.00 1.00 H new ATOM 0 HD12 ILE A 36 14.193 -7.036 12.029 1.00 1.00 H new ATOM 0 HD13 ILE A 36 15.150 -5.695 12.702 1.00 1.00 H new