USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 388 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 14 ASN : amide:sc= 0.0779 X(o=0.15,f=0) USER MOD Set 1.2: A 15 SER OG : rot 84:sc= 0.0756 USER MOD Single : A 8 LYS NZ :NH3+ 166:sc= 1.15 (180deg=0.889) USER MOD Single : A 11 SER OG : rot -53:sc= 0.898 USER MOD Single : A 12 MET CE :methyl -111:sc= -0.0674 (180deg=-1.17) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0109) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.961 K(o=0.96,f=-7.5!) USER MOD Single : A 26 ASN : amide:sc= -0.271 K(o=-0.27,f=-1.7) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0.0685 USER MOD Single : A 42 GLN :FLIP amide:sc= -0.0451 F(o=-1.2,f=-0.045) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.616 F(o=-1.6!,f=-0.62) USER MOD Single : A 47 LYS NZ :NH3+ 152:sc= 1.28 (180deg=1.1) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N ASP A 5 -4.125 -8.993 5.652 1.00 0.00 N ATOM 72 CA ASP A 5 -3.240 -7.985 5.070 1.00 0.00 C ATOM 73 C ASP A 5 -3.829 -7.399 3.781 1.00 0.00 C ATOM 74 O ASP A 5 -3.570 -6.245 3.437 1.00 0.00 O ATOM 75 CB ASP A 5 -1.862 -8.584 4.810 1.00 0.00 C ATOM 76 CG ASP A 5 -1.113 -8.835 6.098 1.00 0.00 C ATOM 77 OD1 ASP A 5 -1.410 -8.152 7.100 1.00 0.00 O ATOM 78 OD2 ASP A 5 -0.228 -9.715 6.111 1.00 0.00 O ATOM 0 HA ASP A 5 -3.140 -7.168 5.785 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.969 -9.520 4.262 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.285 -7.909 4.178 1.00 0.00 H new ATOM 83 N ARG A 6 -4.627 -8.196 3.074 1.00 0.00 N ATOM 84 CA ARG A 6 -5.274 -7.735 1.848 1.00 0.00 C ATOM 85 C ARG A 6 -6.254 -6.603 2.169 1.00 0.00 C ATOM 86 O ARG A 6 -6.403 -5.653 1.398 1.00 0.00 O ATOM 87 CB ARG A 6 -6.009 -8.887 1.166 1.00 0.00 C ATOM 88 CG ARG A 6 -5.902 -8.860 -0.347 1.00 0.00 C ATOM 89 CD ARG A 6 -4.740 -9.712 -0.838 1.00 0.00 C ATOM 90 NE ARG A 6 -5.034 -11.139 -0.763 1.00 0.00 N ATOM 91 CZ ARG A 6 -5.818 -11.768 -1.599 1.00 0.00 C ATOM 92 NH1 ARG A 6 -6.377 -11.138 -2.585 1.00 0.00 N ATOM 93 NH2 ARG A 6 -6.043 -13.032 -1.449 1.00 0.00 N ATOM 0 H ARG A 6 -4.841 -9.161 3.328 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.508 -7.362 1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.609 -9.832 1.534 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.061 -8.855 1.449 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.832 -9.223 -0.785 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.770 -7.832 -0.685 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.505 -9.445 -1.868 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.854 -9.493 -0.242 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.602 -11.679 -0.013 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.207 -10.141 -2.715 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.987 -11.640 -3.231 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.609 -13.539 -0.678 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.655 -13.522 -2.102 1.00 0.00 H new ATOM 107 N ALA A 7 -6.913 -6.713 3.322 1.00 0.00 N ATOM 108 CA ALA A 7 -7.853 -5.692 3.777 1.00 0.00 C ATOM 109 C ALA A 7 -7.110 -4.390 4.088 1.00 0.00 C ATOM 110 O ALA A 7 -7.589 -3.304 3.777 1.00 0.00 O ATOM 111 CB ALA A 7 -8.615 -6.175 5.001 1.00 0.00 C ATOM 0 H ALA A 7 -6.812 -7.503 3.960 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.572 -5.502 2.980 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.310 -5.401 5.325 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.170 -7.079 4.751 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.912 -6.391 5.805 1.00 0.00 H new ATOM 117 N LYS A 8 -5.926 -4.513 4.692 1.00 0.00 N ATOM 118 CA LYS A 8 -5.097 -3.353 5.013 1.00 0.00 C ATOM 119 C LYS A 8 -4.716 -2.616 3.726 1.00 0.00 C ATOM 120 O LYS A 8 -4.758 -1.392 3.649 1.00 0.00 O ATOM 121 CB LYS A 8 -3.821 -3.789 5.736 1.00 0.00 C ATOM 122 CG LYS A 8 -4.046 -4.449 7.087 1.00 0.00 C ATOM 123 CD LYS A 8 -2.721 -4.681 7.803 1.00 0.00 C ATOM 124 CE LYS A 8 -2.875 -5.586 9.015 1.00 0.00 C ATOM 125 NZ LYS A 8 -3.231 -6.976 8.629 1.00 0.00 N ATOM 0 H LYS A 8 -5.521 -5.407 4.969 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.668 -2.691 5.664 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.276 -4.482 5.095 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.183 -2.916 5.876 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.691 -3.821 7.701 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.562 -5.399 6.951 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.007 -5.124 7.109 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.307 -3.723 8.117 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.944 -5.594 9.582 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.645 -5.184 9.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.096 -7.608 9.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.226 -7.008 8.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.621 -7.286 7.846 1.00 0.00 H new ATOM 139 N PHE A 9 -4.337 -3.390 2.721 1.00 0.00 N ATOM 140 CA PHE A 9 -3.971 -2.857 1.411 1.00 0.00 C ATOM 141 C PHE A 9 -5.140 -2.097 0.782 1.00 0.00 C ATOM 142 O PHE A 9 -5.008 -0.942 0.381 1.00 0.00 O ATOM 143 CB PHE A 9 -3.582 -4.014 0.505 1.00 0.00 C ATOM 144 CG PHE A 9 -2.694 -3.628 -0.644 1.00 0.00 C ATOM 145 CD1 PHE A 9 -3.231 -3.074 -1.796 1.00 0.00 C ATOM 146 CD2 PHE A 9 -1.325 -3.823 -0.575 1.00 0.00 C ATOM 147 CE1 PHE A 9 -2.418 -2.720 -2.854 1.00 0.00 C ATOM 148 CE2 PHE A 9 -0.507 -3.470 -1.631 1.00 0.00 C ATOM 149 CZ PHE A 9 -1.055 -2.917 -2.772 1.00 0.00 C ATOM 0 H PHE A 9 -4.273 -4.406 2.787 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.137 -2.166 1.532 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.075 -4.773 1.101 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.489 -4.472 0.110 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.297 -2.918 -1.866 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.892 -4.256 0.314 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.849 -2.289 -3.746 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.560 -3.626 -1.564 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.418 -2.639 -3.598 1.00 0.00 H new ATOM 159 N GLU A 10 -6.283 -2.767 0.709 1.00 0.00 N ATOM 160 CA GLU A 10 -7.496 -2.183 0.142 1.00 0.00 C ATOM 161 C GLU A 10 -7.965 -0.968 0.957 1.00 0.00 C ATOM 162 O GLU A 10 -8.576 -0.042 0.424 1.00 0.00 O ATOM 163 CB GLU A 10 -8.597 -3.249 0.100 1.00 0.00 C ATOM 164 CG GLU A 10 -9.897 -2.783 -0.535 1.00 0.00 C ATOM 165 CD GLU A 10 -9.763 -2.519 -2.020 1.00 0.00 C ATOM 166 OE1 GLU A 10 -9.506 -3.480 -2.780 1.00 0.00 O ATOM 167 OE2 GLU A 10 -9.911 -1.353 -2.435 1.00 0.00 O ATOM 0 H GLU A 10 -6.397 -3.725 1.039 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.277 -1.838 -0.869 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.228 -4.114 -0.450 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.802 -3.582 1.117 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.666 -3.538 -0.373 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.233 -1.873 -0.038 1.00 0.00 H new ATOM 174 N SER A 11 -7.651 -0.966 2.246 1.00 0.00 N ATOM 175 CA SER A 11 -8.062 0.138 3.126 1.00 0.00 C ATOM 176 C SER A 11 -7.149 1.341 2.917 1.00 0.00 C ATOM 177 O SER A 11 -7.596 2.487 2.863 1.00 0.00 O ATOM 178 CB SER A 11 -8.068 -0.287 4.605 1.00 0.00 C ATOM 179 OG SER A 11 -6.785 -0.160 5.200 1.00 0.00 O ATOM 0 H SER A 11 -7.120 -1.704 2.708 1.00 0.00 H new ATOM 0 HA SER A 11 -9.083 0.416 2.863 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.785 0.323 5.155 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.403 -1.321 4.684 1.00 0.00 H new ATOM 0 HG SER A 11 -6.124 -0.640 4.659 1.00 0.00 H new ATOM 185 N MET A 12 -5.864 1.057 2.793 1.00 0.00 N ATOM 186 CA MET A 12 -4.849 2.075 2.570 1.00 0.00 C ATOM 187 C MET A 12 -4.956 2.676 1.170 1.00 0.00 C ATOM 188 O MET A 12 -4.866 3.888 0.988 1.00 0.00 O ATOM 189 CB MET A 12 -3.476 1.440 2.725 1.00 0.00 C ATOM 190 CG MET A 12 -2.554 2.186 3.670 1.00 0.00 C ATOM 191 SD MET A 12 -3.097 2.096 5.387 1.00 0.00 S ATOM 192 CE MET A 12 -2.793 0.368 5.751 1.00 0.00 C ATOM 0 H MET A 12 -5.492 0.109 2.844 1.00 0.00 H new ATOM 0 HA MET A 12 -4.998 2.872 3.298 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.598 0.418 3.084 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.003 1.379 1.745 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.548 1.775 3.589 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.497 3.231 3.366 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.744 -0.150 5.875 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.238 -0.085 4.930 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.212 0.286 6.670 1.00 0.00 H new ATOM 202 N ILE A 13 -5.158 1.809 0.188 1.00 0.00 N ATOM 203 CA ILE A 13 -5.254 2.222 -1.206 1.00 0.00 C ATOM 204 C ILE A 13 -6.557 2.991 -1.510 1.00 0.00 C ATOM 205 O ILE A 13 -6.669 3.657 -2.544 1.00 0.00 O ATOM 206 CB ILE A 13 -5.117 0.983 -2.136 1.00 0.00 C ATOM 207 CG1 ILE A 13 -3.977 1.193 -3.132 1.00 0.00 C ATOM 208 CG2 ILE A 13 -6.416 0.658 -2.868 1.00 0.00 C ATOM 209 CD1 ILE A 13 -2.607 1.093 -2.498 1.00 0.00 C ATOM 0 H ILE A 13 -5.260 0.805 0.333 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.434 2.913 -1.398 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.887 0.126 -1.502 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.057 0.452 -3.928 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.085 2.173 -3.597 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.267 -0.215 -3.504 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.200 0.448 -2.141 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.710 1.509 -3.483 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.842 1.252 -3.258 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.509 1.851 -1.721 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.481 0.104 -2.057 1.00 0.00 H new ATOM 221 N ASN A 14 -7.520 2.908 -0.593 1.00 0.00 N ATOM 222 CA ASN A 14 -8.823 3.562 -0.752 1.00 0.00 C ATOM 223 C ASN A 14 -8.719 5.069 -1.055 1.00 0.00 C ATOM 224 O ASN A 14 -9.084 5.513 -2.143 1.00 0.00 O ATOM 225 CB ASN A 14 -9.672 3.332 0.498 1.00 0.00 C ATOM 226 CG ASN A 14 -11.032 3.989 0.405 1.00 0.00 C ATOM 227 OD1 ASN A 14 -11.245 5.073 0.929 1.00 0.00 O ATOM 228 ND2 ASN A 14 -11.963 3.342 -0.266 1.00 0.00 N ATOM 0 H ASN A 14 -7.422 2.388 0.279 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.300 3.108 -1.620 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.800 2.261 0.654 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.143 3.720 1.369 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -12.896 3.744 -0.361 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -11.751 2.439 -0.691 1.00 0.00 H new ATOM 235 N SER A 15 -8.242 5.862 -0.099 1.00 0.00 N ATOM 236 CA SER A 15 -8.116 7.313 -0.311 1.00 0.00 C ATOM 237 C SER A 15 -6.935 7.914 0.463 1.00 0.00 C ATOM 238 O SER A 15 -7.124 8.626 1.450 1.00 0.00 O ATOM 239 CB SER A 15 -9.409 8.034 0.095 1.00 0.00 C ATOM 240 OG SER A 15 -10.495 7.670 -0.747 1.00 0.00 O ATOM 0 H SER A 15 -7.939 5.537 0.819 1.00 0.00 H new ATOM 0 HA SER A 15 -7.931 7.458 -1.375 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.652 7.792 1.130 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.256 9.112 0.048 1.00 0.00 H new ATOM 0 HG SER A 15 -10.898 6.838 -0.420 1.00 0.00 H new ATOM 246 N PRO A 16 -5.697 7.630 0.031 1.00 0.00 N ATOM 247 CA PRO A 16 -4.499 8.152 0.681 1.00 0.00 C ATOM 248 C PRO A 16 -4.036 9.507 0.117 1.00 0.00 C ATOM 249 O PRO A 16 -3.822 9.652 -1.089 1.00 0.00 O ATOM 250 CB PRO A 16 -3.469 7.066 0.382 1.00 0.00 C ATOM 251 CG PRO A 16 -3.878 6.490 -0.938 1.00 0.00 C ATOM 252 CD PRO A 16 -5.359 6.754 -1.105 1.00 0.00 C ATOM 0 HA PRO A 16 -4.662 8.350 1.740 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.462 7.480 0.336 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.464 6.303 1.160 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.312 6.948 -1.749 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.672 5.420 -0.971 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.573 7.237 -2.058 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.934 5.829 -1.080 1.00 0.00 H new ATOM 260 N SER A 17 -3.885 10.498 0.995 1.00 0.00 N ATOM 261 CA SER A 17 -3.425 11.836 0.583 1.00 0.00 C ATOM 262 C SER A 17 -1.921 11.820 0.283 1.00 0.00 C ATOM 263 O SER A 17 -1.316 10.765 0.262 1.00 0.00 O ATOM 264 CB SER A 17 -3.722 12.867 1.672 1.00 0.00 C ATOM 265 OG SER A 17 -4.594 13.878 1.194 1.00 0.00 O ATOM 0 H SER A 17 -4.072 10.407 1.994 1.00 0.00 H new ATOM 0 HA SER A 17 -3.964 12.113 -0.323 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.171 12.372 2.533 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.790 13.318 2.014 1.00 0.00 H new ATOM 0 HG SER A 17 -4.770 14.524 1.910 1.00 0.00 H new ATOM 271 N LYS A 18 -1.310 12.983 0.066 1.00 0.00 N ATOM 272 CA LYS A 18 0.130 13.025 -0.235 1.00 0.00 C ATOM 273 C LYS A 18 0.975 12.566 0.966 1.00 0.00 C ATOM 274 O LYS A 18 1.582 11.491 0.936 1.00 0.00 O ATOM 275 CB LYS A 18 0.561 14.427 -0.665 1.00 0.00 C ATOM 276 CG LYS A 18 1.893 14.438 -1.398 1.00 0.00 C ATOM 277 CD LYS A 18 2.607 15.770 -1.250 1.00 0.00 C ATOM 278 CE LYS A 18 3.938 15.771 -1.983 1.00 0.00 C ATOM 279 NZ LYS A 18 3.762 15.826 -3.457 1.00 0.00 N ATOM 0 H LYS A 18 -1.771 13.892 0.091 1.00 0.00 H new ATOM 0 HA LYS A 18 0.303 12.333 -1.060 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.206 14.856 -1.310 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.631 15.066 0.215 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.527 13.641 -1.011 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.728 14.230 -2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.975 16.568 -1.639 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.772 15.981 -0.193 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.531 16.625 -1.657 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.498 14.874 -1.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.694 15.876 -3.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.263 14.972 -3.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.206 16.668 -3.709 1.00 0.00 H new ATOM 293 N SER A 19 1.007 13.377 2.026 1.00 0.00 N ATOM 294 CA SER A 19 1.769 13.026 3.233 1.00 0.00 C ATOM 295 C SER A 19 1.215 11.742 3.848 1.00 0.00 C ATOM 296 O SER A 19 1.954 10.931 4.411 1.00 0.00 O ATOM 297 CB SER A 19 1.719 14.161 4.264 1.00 0.00 C ATOM 298 OG SER A 19 0.413 14.315 4.801 1.00 0.00 O ATOM 0 H SER A 19 0.521 14.272 2.077 1.00 0.00 H new ATOM 0 HA SER A 19 2.808 12.869 2.945 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.423 13.954 5.070 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.034 15.094 3.796 1.00 0.00 H new ATOM 0 HG SER A 19 0.412 15.044 5.456 1.00 0.00 H new ATOM 304 N VAL A 20 -0.099 11.568 3.723 1.00 0.00 N ATOM 305 CA VAL A 20 -0.772 10.378 4.227 1.00 0.00 C ATOM 306 C VAL A 20 -0.300 9.134 3.461 1.00 0.00 C ATOM 307 O VAL A 20 -0.147 8.057 4.037 1.00 0.00 O ATOM 308 CB VAL A 20 -2.306 10.512 4.115 1.00 0.00 C ATOM 309 CG1 VAL A 20 -3.006 9.274 4.656 1.00 0.00 C ATOM 310 CG2 VAL A 20 -2.782 11.755 4.852 1.00 0.00 C ATOM 0 H VAL A 20 -0.720 12.241 3.274 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.514 10.271 5.281 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.561 10.608 3.060 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.085 9.397 4.564 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.691 8.400 4.087 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.744 9.137 5.705 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.865 11.837 4.765 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.507 11.682 5.904 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.315 12.638 4.416 1.00 0.00 H new ATOM 320 N PHE A 21 -0.052 9.295 2.162 1.00 0.00 N ATOM 321 CA PHE A 21 0.422 8.192 1.335 1.00 0.00 C ATOM 322 C PHE A 21 1.786 7.711 1.804 1.00 0.00 C ATOM 323 O PHE A 21 1.981 6.529 1.994 1.00 0.00 O ATOM 324 CB PHE A 21 0.520 8.587 -0.138 1.00 0.00 C ATOM 325 CG PHE A 21 0.797 7.421 -1.040 1.00 0.00 C ATOM 326 CD1 PHE A 21 -0.134 6.406 -1.182 1.00 0.00 C ATOM 327 CD2 PHE A 21 1.993 7.330 -1.733 1.00 0.00 C ATOM 328 CE1 PHE A 21 0.118 5.324 -2.000 1.00 0.00 C ATOM 329 CE2 PHE A 21 2.252 6.250 -2.552 1.00 0.00 C ATOM 330 CZ PHE A 21 1.313 5.246 -2.684 1.00 0.00 C ATOM 0 H PHE A 21 -0.172 10.177 1.663 1.00 0.00 H new ATOM 0 HA PHE A 21 -0.309 7.389 1.436 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.412 9.063 -0.444 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.310 9.328 -0.258 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.070 6.462 -0.645 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.730 8.112 -1.631 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.618 4.541 -2.104 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.187 6.190 -3.089 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.515 4.399 -3.323 1.00 0.00 H new ATOM 340 N VAL A 22 2.723 8.634 1.996 1.00 0.00 N ATOM 341 CA VAL A 22 4.071 8.256 2.444 1.00 0.00 C ATOM 342 C VAL A 22 4.041 7.531 3.800 1.00 0.00 C ATOM 343 O VAL A 22 4.611 6.438 3.949 1.00 0.00 O ATOM 344 CB VAL A 22 5.030 9.464 2.547 1.00 0.00 C ATOM 345 CG1 VAL A 22 6.355 9.133 1.885 1.00 0.00 C ATOM 346 CG2 VAL A 22 4.430 10.718 1.928 1.00 0.00 C ATOM 0 H VAL A 22 2.584 9.634 1.853 1.00 0.00 H new ATOM 0 HA VAL A 22 4.448 7.580 1.677 1.00 0.00 H new ATOM 0 HB VAL A 22 5.195 9.668 3.605 1.00 0.00 H new ATOM 0 HG11 VAL A 22 7.024 9.990 1.962 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.806 8.274 2.382 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.188 8.897 0.834 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.136 11.543 2.021 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.219 10.538 0.874 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.505 10.972 2.445 1.00 0.00 H new ATOM 356 N ARG A 23 3.348 8.123 4.777 1.00 0.00 N ATOM 357 CA ARG A 23 3.251 7.527 6.116 1.00 0.00 C ATOM 358 C ARG A 23 2.583 6.145 6.073 1.00 0.00 C ATOM 359 O ARG A 23 2.802 5.314 6.951 1.00 0.00 O ATOM 360 CB ARG A 23 2.516 8.460 7.089 1.00 0.00 C ATOM 361 CG ARG A 23 1.027 8.616 6.827 1.00 0.00 C ATOM 362 CD ARG A 23 0.200 8.199 8.036 1.00 0.00 C ATOM 363 NE ARG A 23 0.071 6.748 8.134 1.00 0.00 N ATOM 364 CZ ARG A 23 0.479 6.036 9.149 1.00 0.00 C ATOM 365 NH1 ARG A 23 0.997 6.605 10.192 1.00 0.00 N ATOM 366 NH2 ARG A 23 0.351 4.747 9.118 1.00 0.00 N ATOM 0 H ARG A 23 2.849 9.006 4.670 1.00 0.00 H new ATOM 0 HA ARG A 23 4.268 7.391 6.483 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.654 8.085 8.103 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.982 9.444 7.047 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.808 9.654 6.575 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.743 8.012 5.965 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.665 8.584 8.944 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.791 8.648 7.970 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.368 6.257 7.355 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.090 7.620 10.226 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.312 6.038 10.979 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.066 4.295 8.304 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.668 4.184 9.907 1.00 0.00 H new ATOM 380 N ASN A 24 1.762 5.906 5.060 1.00 0.00 N ATOM 381 CA ASN A 24 1.108 4.612 4.900 1.00 0.00 C ATOM 382 C ASN A 24 1.930 3.704 3.978 1.00 0.00 C ATOM 383 O ASN A 24 1.898 2.487 4.107 1.00 0.00 O ATOM 384 CB ASN A 24 -0.298 4.787 4.331 1.00 0.00 C ATOM 385 CG ASN A 24 -1.301 5.181 5.392 1.00 0.00 C ATOM 386 OD1 ASN A 24 -1.139 4.861 6.564 1.00 0.00 O ATOM 387 ND2 ASN A 24 -2.347 5.873 4.994 1.00 0.00 N ATOM 0 H ASN A 24 1.532 6.588 4.338 1.00 0.00 H new ATOM 0 HA ASN A 24 1.036 4.146 5.883 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.280 5.548 3.551 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.616 3.856 3.861 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.055 6.161 5.669 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.450 6.122 4.010 1.00 0.00 H new ATOM 394 N LEU A 25 2.664 4.323 3.056 1.00 0.00 N ATOM 395 CA LEU A 25 3.505 3.627 2.081 1.00 0.00 C ATOM 396 C LEU A 25 4.480 2.657 2.739 1.00 0.00 C ATOM 397 O LEU A 25 4.622 1.534 2.276 1.00 0.00 O ATOM 398 CB LEU A 25 4.280 4.641 1.234 1.00 0.00 C ATOM 399 CG LEU A 25 5.070 4.054 0.064 1.00 0.00 C ATOM 400 CD1 LEU A 25 4.134 3.428 -0.958 1.00 0.00 C ATOM 401 CD2 LEU A 25 5.928 5.129 -0.587 1.00 0.00 C ATOM 0 H LEU A 25 2.693 5.338 2.963 1.00 0.00 H new ATOM 0 HA LEU A 25 2.839 3.043 1.446 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.576 5.375 0.842 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.971 5.178 1.884 1.00 0.00 H new ATOM 0 HG LEU A 25 5.725 3.272 0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.717 3.017 -1.782 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.561 2.630 -0.486 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.452 4.188 -1.340 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.485 4.696 -1.418 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.289 5.931 -0.957 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.626 5.531 0.147 1.00 0.00 H new ATOM 413 N ASN A 26 5.163 3.085 3.799 1.00 0.00 N ATOM 414 CA ASN A 26 6.109 2.189 4.489 1.00 0.00 C ATOM 415 C ASN A 26 5.447 0.839 4.850 1.00 0.00 C ATOM 416 O ASN A 26 5.944 -0.237 4.482 1.00 0.00 O ATOM 417 CB ASN A 26 6.687 2.853 5.743 1.00 0.00 C ATOM 418 CG ASN A 26 5.653 3.614 6.543 1.00 0.00 C ATOM 419 OD1 ASN A 26 4.906 3.038 7.326 1.00 0.00 O ATOM 420 ND2 ASN A 26 5.612 4.914 6.365 1.00 0.00 N ATOM 0 H ASN A 26 5.088 4.021 4.197 1.00 0.00 H new ATOM 0 HA ASN A 26 6.928 1.990 3.798 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.137 2.089 6.377 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.485 3.535 5.450 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.943 5.479 6.887 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.250 5.359 5.705 1.00 0.00 H new ATOM 427 N GLU A 27 4.312 0.896 5.536 1.00 0.00 N ATOM 428 CA GLU A 27 3.591 -0.314 5.914 1.00 0.00 C ATOM 429 C GLU A 27 2.943 -0.939 4.677 1.00 0.00 C ATOM 430 O GLU A 27 2.880 -2.156 4.542 1.00 0.00 O ATOM 431 CB GLU A 27 2.531 0.004 6.969 1.00 0.00 C ATOM 432 CG GLU A 27 1.846 -1.228 7.535 1.00 0.00 C ATOM 433 CD GLU A 27 1.082 -0.936 8.807 1.00 0.00 C ATOM 434 OE1 GLU A 27 1.677 -1.047 9.903 1.00 0.00 O ATOM 435 OE2 GLU A 27 -0.114 -0.596 8.726 1.00 0.00 O ATOM 0 H GLU A 27 3.872 1.764 5.841 1.00 0.00 H new ATOM 0 HA GLU A 27 4.296 -1.027 6.342 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.997 0.557 7.785 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.778 0.658 6.529 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.162 -1.633 6.790 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.594 -1.996 7.733 1.00 0.00 H new ATOM 442 N LEU A 28 2.482 -0.082 3.773 1.00 0.00 N ATOM 443 CA LEU A 28 1.856 -0.516 2.527 1.00 0.00 C ATOM 444 C LEU A 28 2.814 -1.398 1.716 1.00 0.00 C ATOM 445 O LEU A 28 2.428 -2.451 1.209 1.00 0.00 O ATOM 446 CB LEU A 28 1.439 0.709 1.704 1.00 0.00 C ATOM 447 CG LEU A 28 -0.032 0.760 1.286 1.00 0.00 C ATOM 448 CD1 LEU A 28 -0.317 2.036 0.511 1.00 0.00 C ATOM 449 CD2 LEU A 28 -0.400 -0.460 0.457 1.00 0.00 C ATOM 0 H LEU A 28 2.531 0.931 3.882 1.00 0.00 H new ATOM 0 HA LEU A 28 0.971 -1.106 2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.664 1.605 2.282 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.054 0.746 0.805 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.645 0.756 2.187 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.367 2.058 0.220 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.096 2.900 1.138 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.307 2.066 -0.382 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.450 -0.402 0.171 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.219 -0.491 -0.440 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.233 -1.363 1.044 1.00 0.00 H new ATOM 461 N GLU A 29 4.067 -0.965 1.607 1.00 0.00 N ATOM 462 CA GLU A 29 5.082 -1.724 0.884 1.00 0.00 C ATOM 463 C GLU A 29 5.373 -3.044 1.601 1.00 0.00 C ATOM 464 O GLU A 29 5.597 -4.071 0.961 1.00 0.00 O ATOM 465 CB GLU A 29 6.371 -0.910 0.733 1.00 0.00 C ATOM 466 CG GLU A 29 6.193 0.363 -0.080 1.00 0.00 C ATOM 467 CD GLU A 29 7.480 0.837 -0.718 1.00 0.00 C ATOM 468 OE1 GLU A 29 8.360 1.339 0.011 1.00 0.00 O ATOM 469 OE2 GLU A 29 7.621 0.706 -1.952 1.00 0.00 O ATOM 0 H GLU A 29 4.404 -0.091 2.011 1.00 0.00 H new ATOM 0 HA GLU A 29 4.695 -1.941 -0.112 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.745 -0.650 1.723 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.130 -1.532 0.258 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.449 0.191 -0.858 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.802 1.149 0.566 1.00 0.00 H new ATOM 476 N ALA A 30 5.353 -3.016 2.935 1.00 0.00 N ATOM 477 CA ALA A 30 5.582 -4.223 3.719 1.00 0.00 C ATOM 478 C ALA A 30 4.440 -5.210 3.486 1.00 0.00 C ATOM 479 O ALA A 30 4.660 -6.403 3.283 1.00 0.00 O ATOM 480 CB ALA A 30 5.705 -3.885 5.198 1.00 0.00 C ATOM 0 H ALA A 30 5.182 -2.176 3.488 1.00 0.00 H new ATOM 0 HA ALA A 30 6.518 -4.682 3.400 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.876 -4.799 5.767 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.542 -3.203 5.347 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.785 -3.411 5.541 1.00 0.00 H new ATOM 486 N LEU A 31 3.216 -4.688 3.492 1.00 0.00 N ATOM 487 CA LEU A 31 2.033 -5.506 3.265 1.00 0.00 C ATOM 488 C LEU A 31 2.023 -6.078 1.842 1.00 0.00 C ATOM 489 O LEU A 31 1.649 -7.230 1.630 1.00 0.00 O ATOM 490 CB LEU A 31 0.758 -4.696 3.512 1.00 0.00 C ATOM 491 CG LEU A 31 0.632 -4.099 4.914 1.00 0.00 C ATOM 492 CD1 LEU A 31 -0.484 -3.069 4.955 1.00 0.00 C ATOM 493 CD2 LEU A 31 0.389 -5.196 5.940 1.00 0.00 C ATOM 0 H LEU A 31 3.020 -3.700 3.652 1.00 0.00 H new ATOM 0 HA LEU A 31 2.064 -6.336 3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.713 -3.886 2.784 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.103 -5.338 3.328 1.00 0.00 H new ATOM 0 HG LEU A 31 1.568 -3.599 5.163 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.560 -2.654 5.960 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.267 -2.269 4.248 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.428 -3.544 4.687 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.302 -4.753 6.932 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.533 -5.725 5.696 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.223 -5.897 5.928 1.00 0.00 H new ATOM 505 N ALA A 32 2.434 -5.262 0.872 1.00 0.00 N ATOM 506 CA ALA A 32 2.496 -5.692 -0.525 1.00 0.00 C ATOM 507 C ALA A 32 3.404 -6.916 -0.685 1.00 0.00 C ATOM 508 O ALA A 32 3.044 -7.884 -1.353 1.00 0.00 O ATOM 509 CB ALA A 32 2.985 -4.554 -1.406 1.00 0.00 C ATOM 0 H ALA A 32 2.729 -4.298 1.028 1.00 0.00 H new ATOM 0 HA ALA A 32 1.490 -5.973 -0.837 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.026 -4.888 -2.443 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.300 -3.710 -1.324 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.980 -4.246 -1.084 1.00 0.00 H new ATOM 515 N VAL A 33 4.584 -6.863 -0.066 1.00 0.00 N ATOM 516 CA VAL A 33 5.530 -7.979 -0.115 1.00 0.00 C ATOM 517 C VAL A 33 4.946 -9.210 0.592 1.00 0.00 C ATOM 518 O VAL A 33 5.088 -10.338 0.122 1.00 0.00 O ATOM 519 CB VAL A 33 6.881 -7.601 0.535 1.00 0.00 C ATOM 520 CG1 VAL A 33 7.840 -8.784 0.534 1.00 0.00 C ATOM 521 CG2 VAL A 33 7.504 -6.412 -0.181 1.00 0.00 C ATOM 0 H VAL A 33 4.907 -6.061 0.474 1.00 0.00 H new ATOM 0 HA VAL A 33 5.706 -8.214 -1.165 1.00 0.00 H new ATOM 0 HB VAL A 33 6.689 -7.322 1.571 1.00 0.00 H new ATOM 0 HG11 VAL A 33 8.782 -8.489 0.997 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.401 -9.608 1.096 1.00 0.00 H new ATOM 0 HG13 VAL A 33 8.024 -9.102 -0.492 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.454 -6.160 0.290 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.674 -6.666 -1.227 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.831 -5.557 -0.120 1.00 0.00 H new ATOM 531 N ARG A 34 4.277 -8.975 1.721 1.00 0.00 N ATOM 532 CA ARG A 34 3.646 -10.051 2.492 1.00 0.00 C ATOM 533 C ARG A 34 2.558 -10.760 1.674 1.00 0.00 C ATOM 534 O ARG A 34 2.422 -11.982 1.726 1.00 0.00 O ATOM 535 CB ARG A 34 3.033 -9.491 3.777 1.00 0.00 C ATOM 536 CG ARG A 34 4.063 -9.032 4.794 1.00 0.00 C ATOM 537 CD ARG A 34 3.416 -8.266 5.939 1.00 0.00 C ATOM 538 NE ARG A 34 2.366 -9.039 6.594 1.00 0.00 N ATOM 539 CZ ARG A 34 2.545 -9.763 7.662 1.00 0.00 C ATOM 540 NH1 ARG A 34 3.715 -9.849 8.217 1.00 0.00 N ATOM 541 NH2 ARG A 34 1.542 -10.401 8.168 1.00 0.00 N ATOM 0 H ARG A 34 4.157 -8.046 2.125 1.00 0.00 H new ATOM 0 HA ARG A 34 4.420 -10.777 2.741 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.385 -8.651 3.524 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.402 -10.255 4.231 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.596 -9.897 5.189 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.802 -8.399 4.304 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.178 -7.998 6.671 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.996 -7.334 5.560 1.00 0.00 H new ATOM 0 HE ARG A 34 1.430 -9.011 6.189 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.507 -9.346 7.817 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.842 -10.419 9.053 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.623 -10.335 7.731 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.670 -10.971 9.004 1.00 0.00 H new ATOM 555 N LEU A 35 1.772 -9.986 0.931 1.00 0.00 N ATOM 556 CA LEU A 35 0.710 -10.549 0.098 1.00 0.00 C ATOM 557 C LEU A 35 1.288 -11.327 -1.091 1.00 0.00 C ATOM 558 O LEU A 35 0.811 -12.410 -1.428 1.00 0.00 O ATOM 559 CB LEU A 35 -0.223 -9.442 -0.400 1.00 0.00 C ATOM 560 CG LEU A 35 -1.002 -8.719 0.699 1.00 0.00 C ATOM 561 CD1 LEU A 35 -1.818 -7.578 0.114 1.00 0.00 C ATOM 562 CD2 LEU A 35 -1.900 -9.697 1.441 1.00 0.00 C ATOM 0 H LEU A 35 1.849 -8.970 0.888 1.00 0.00 H new ATOM 0 HA LEU A 35 0.139 -11.245 0.713 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.367 -8.709 -0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.933 -9.874 -1.105 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.290 -8.298 1.409 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.365 -7.076 0.912 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.151 -6.866 -0.373 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.523 -7.973 -0.617 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.448 -9.168 2.220 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.606 -10.146 0.742 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.291 -10.479 1.893 1.00 0.00 H new ATOM 574 N GLY A 36 2.313 -10.771 -1.722 1.00 0.00 N ATOM 575 CA GLY A 36 2.935 -11.438 -2.854 1.00 0.00 C ATOM 576 C GLY A 36 3.656 -10.482 -3.791 1.00 0.00 C ATOM 577 O GLY A 36 4.331 -9.550 -3.349 1.00 0.00 O ATOM 0 H GLY A 36 2.726 -9.872 -1.473 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.644 -12.179 -2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.171 -11.978 -3.414 1.00 0.00 H new ATOM 581 N LYS A 37 3.520 -10.710 -5.087 1.00 0.00 N ATOM 582 CA LYS A 37 4.165 -9.856 -6.079 1.00 0.00 C ATOM 583 C LYS A 37 3.135 -9.141 -6.962 1.00 0.00 C ATOM 584 O LYS A 37 3.383 -8.030 -7.434 1.00 0.00 O ATOM 585 CB LYS A 37 5.136 -10.664 -6.942 1.00 0.00 C ATOM 586 CG LYS A 37 4.487 -11.789 -7.727 1.00 0.00 C ATOM 587 CD LYS A 37 5.433 -12.339 -8.777 1.00 0.00 C ATOM 588 CE LYS A 37 4.765 -13.402 -9.626 1.00 0.00 C ATOM 589 NZ LYS A 37 5.594 -13.770 -10.802 1.00 0.00 N ATOM 0 H LYS A 37 2.972 -11.476 -5.479 1.00 0.00 H new ATOM 0 HA LYS A 37 4.728 -9.095 -5.538 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.632 -9.989 -7.640 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.910 -11.084 -6.300 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.190 -12.587 -7.047 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.578 -11.425 -8.207 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.780 -11.527 -9.416 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.313 -12.760 -8.290 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.581 -14.289 -9.020 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.794 -13.040 -9.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.104 -14.499 -11.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.749 -12.929 -11.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.511 -14.139 -10.479 1.00 0.00 H new ATOM 603 N SER A 38 1.978 -9.765 -7.177 1.00 0.00 N ATOM 604 CA SER A 38 0.925 -9.158 -7.997 1.00 0.00 C ATOM 605 C SER A 38 0.375 -7.897 -7.323 1.00 0.00 C ATOM 606 O SER A 38 0.163 -6.872 -7.974 1.00 0.00 O ATOM 607 CB SER A 38 -0.210 -10.152 -8.267 1.00 0.00 C ATOM 608 OG SER A 38 -0.858 -10.546 -7.068 1.00 0.00 O ATOM 0 H SER A 38 1.745 -10.683 -6.799 1.00 0.00 H new ATOM 0 HA SER A 38 1.368 -8.880 -8.953 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.937 -9.700 -8.942 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.189 -11.032 -8.771 1.00 0.00 H new ATOM 0 HG SER A 38 -1.577 -11.178 -7.277 1.00 0.00 H new ATOM 614 N TYR A 39 0.161 -7.968 -6.013 1.00 0.00 N ATOM 615 CA TYR A 39 -0.330 -6.818 -5.255 1.00 0.00 C ATOM 616 C TYR A 39 0.763 -5.756 -5.122 1.00 0.00 C ATOM 617 O TYR A 39 0.481 -4.573 -4.947 1.00 0.00 O ATOM 618 CB TYR A 39 -0.829 -7.251 -3.879 1.00 0.00 C ATOM 619 CG TYR A 39 -2.319 -7.493 -3.843 1.00 0.00 C ATOM 620 CD1 TYR A 39 -2.872 -8.627 -4.425 1.00 0.00 C ATOM 621 CD2 TYR A 39 -3.174 -6.583 -3.236 1.00 0.00 C ATOM 622 CE1 TYR A 39 -4.234 -8.848 -4.401 1.00 0.00 C ATOM 623 CE2 TYR A 39 -4.539 -6.797 -3.207 1.00 0.00 C ATOM 624 CZ TYR A 39 -5.063 -7.930 -3.792 1.00 0.00 C ATOM 625 OH TYR A 39 -6.420 -8.153 -3.760 1.00 0.00 O ATOM 0 H TYR A 39 0.319 -8.806 -5.454 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.168 -6.383 -5.799 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.311 -8.162 -3.581 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.573 -6.485 -3.148 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.225 -9.347 -4.904 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.766 -5.694 -2.779 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -4.648 -9.735 -4.857 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -5.191 -6.081 -2.729 1.00 0.00 H new ATOM 0 HH TYR A 39 -6.862 -7.413 -3.294 1.00 0.00 H new ATOM 635 N ARG A 40 2.019 -6.185 -5.220 1.00 0.00 N ATOM 636 CA ARG A 40 3.148 -5.263 -5.151 1.00 0.00 C ATOM 637 C ARG A 40 3.107 -4.312 -6.350 1.00 0.00 C ATOM 638 O ARG A 40 3.482 -3.144 -6.249 1.00 0.00 O ATOM 639 CB ARG A 40 4.465 -6.034 -5.129 1.00 0.00 C ATOM 640 CG ARG A 40 5.501 -5.432 -4.197 1.00 0.00 C ATOM 641 CD ARG A 40 6.767 -6.269 -4.163 1.00 0.00 C ATOM 642 NE ARG A 40 6.522 -7.625 -3.676 1.00 0.00 N ATOM 643 CZ ARG A 40 7.466 -8.492 -3.427 1.00 0.00 C ATOM 644 NH1 ARG A 40 8.710 -8.188 -3.630 1.00 0.00 N ATOM 645 NH2 ARG A 40 7.155 -9.667 -2.982 1.00 0.00 N ATOM 0 H ARG A 40 2.279 -7.163 -5.347 1.00 0.00 H new ATOM 0 HA ARG A 40 3.078 -4.682 -4.232 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.270 -7.063 -4.827 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.873 -6.070 -6.139 1.00 0.00 H new ATOM 0 HG2 ARG A 40 5.741 -4.420 -4.522 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.087 -5.354 -3.192 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.195 -6.317 -5.164 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.504 -5.783 -3.524 1.00 0.00 H new ATOM 0 HE ARG A 40 5.555 -7.911 -3.521 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.958 -7.265 -3.987 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.441 -8.872 -3.433 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.177 -9.911 -2.828 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.888 -10.348 -2.786 1.00 0.00 H new ATOM 659 N ILE A 41 2.636 -4.831 -7.484 1.00 0.00 N ATOM 660 CA ILE A 41 2.490 -4.032 -8.699 1.00 0.00 C ATOM 661 C ILE A 41 1.450 -2.932 -8.470 1.00 0.00 C ATOM 662 O ILE A 41 1.633 -1.787 -8.877 1.00 0.00 O ATOM 663 CB ILE A 41 2.054 -4.901 -9.899 1.00 0.00 C ATOM 664 CG1 ILE A 41 2.960 -6.127 -10.026 1.00 0.00 C ATOM 665 CG2 ILE A 41 2.077 -4.086 -11.185 1.00 0.00 C ATOM 666 CD1 ILE A 41 2.432 -7.179 -10.978 1.00 0.00 C ATOM 0 H ILE A 41 2.348 -5.804 -7.586 1.00 0.00 H new ATOM 0 HA ILE A 41 3.460 -3.592 -8.929 1.00 0.00 H new ATOM 0 HB ILE A 41 1.033 -5.241 -9.726 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.945 -5.806 -10.364 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.091 -6.574 -9.041 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.767 -4.715 -12.020 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.394 -3.242 -11.093 1.00 0.00 H new ATOM 0 HG23 ILE A 41 3.087 -3.717 -11.364 1.00 0.00 H new ATOM 0 HD11 ILE A 41 3.128 -8.017 -11.016 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.460 -7.529 -10.631 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.328 -6.749 -11.974 1.00 0.00 H new ATOM 678 N GLN A 42 0.356 -3.293 -7.794 1.00 0.00 N ATOM 679 CA GLN A 42 -0.704 -2.335 -7.472 1.00 0.00 C ATOM 680 C GLN A 42 -0.156 -1.248 -6.549 1.00 0.00 C ATOM 681 O GLN A 42 -0.523 -0.078 -6.650 1.00 0.00 O ATOM 682 CB GLN A 42 -1.883 -3.038 -6.798 1.00 0.00 C ATOM 683 CG GLN A 42 -2.292 -4.336 -7.472 1.00 0.00 C ATOM 684 CD GLN A 42 -3.609 -4.877 -6.954 1.00 0.00 C ATOM 685 OE1 GLN A 42 -4.553 -3.996 -6.686 1.00 0.00 O flip ATOM 686 NE2 GLN A 42 -3.785 -6.081 -6.814 1.00 0.00 N flip ATOM 0 H GLN A 42 0.182 -4.241 -7.460 1.00 0.00 H new ATOM 0 HA GLN A 42 -1.054 -1.883 -8.400 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -1.625 -3.245 -5.759 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -2.738 -2.362 -6.785 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -2.369 -4.173 -8.547 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -1.512 -5.082 -7.318 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -3.033 -6.735 -7.031 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -4.684 -6.430 -6.481 1.00 0.00 H new ATOM 695 N LEU A 43 0.727 -1.656 -5.644 1.00 0.00 N ATOM 696 CA LEU A 43 1.374 -0.727 -4.725 1.00 0.00 C ATOM 697 C LEU A 43 2.174 0.300 -5.526 1.00 0.00 C ATOM 698 O LEU A 43 2.007 1.504 -5.354 1.00 0.00 O ATOM 699 CB LEU A 43 2.292 -1.489 -3.767 1.00 0.00 C ATOM 700 CG LEU A 43 3.340 -0.641 -3.048 1.00 0.00 C ATOM 701 CD1 LEU A 43 2.738 0.028 -1.823 1.00 0.00 C ATOM 702 CD2 LEU A 43 4.537 -1.496 -2.668 1.00 0.00 C ATOM 0 H LEU A 43 1.012 -2.628 -5.527 1.00 0.00 H new ATOM 0 HA LEU A 43 0.616 -0.210 -4.136 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.675 -1.985 -3.018 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.804 -2.271 -4.327 1.00 0.00 H new ATOM 0 HG LEU A 43 3.680 0.143 -3.725 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.500 0.627 -1.324 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.913 0.671 -2.128 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.369 -0.734 -1.136 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.276 -0.880 -2.156 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.214 -2.300 -2.007 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.980 -1.922 -3.568 1.00 0.00 H new ATOM 714 N ASP A 44 3.042 -0.199 -6.409 1.00 0.00 N ATOM 715 CA ASP A 44 3.849 0.648 -7.285 1.00 0.00 C ATOM 716 C ASP A 44 2.951 1.582 -8.114 1.00 0.00 C ATOM 717 O ASP A 44 3.302 2.735 -8.374 1.00 0.00 O ATOM 718 CB ASP A 44 4.706 -0.223 -8.200 1.00 0.00 C ATOM 719 CG ASP A 44 5.870 0.540 -8.795 1.00 0.00 C ATOM 720 OD1 ASP A 44 5.685 1.197 -9.839 1.00 0.00 O ATOM 721 OD2 ASP A 44 6.976 0.489 -8.215 1.00 0.00 O ATOM 0 H ASP A 44 3.204 -1.198 -6.535 1.00 0.00 H new ATOM 0 HA ASP A 44 4.504 1.267 -6.671 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.084 -1.076 -7.636 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.087 -0.621 -9.004 1.00 0.00 H new ATOM 726 N GLN A 45 1.793 1.070 -8.532 1.00 0.00 N ATOM 727 CA GLN A 45 0.823 1.864 -9.288 1.00 0.00 C ATOM 728 C GLN A 45 0.374 3.075 -8.468 1.00 0.00 C ATOM 729 O GLN A 45 0.251 4.181 -8.986 1.00 0.00 O ATOM 730 CB GLN A 45 -0.389 1.012 -9.660 1.00 0.00 C ATOM 731 CG GLN A 45 -0.135 0.072 -10.821 1.00 0.00 C ATOM 732 CD GLN A 45 -1.197 -1.002 -10.955 1.00 0.00 C ATOM 733 OE1 GLN A 45 -0.821 -2.135 -11.511 1.00 0.00 O flip ATOM 734 NE2 GLN A 45 -2.346 -0.817 -10.566 1.00 0.00 N flip ATOM 0 H GLN A 45 1.503 0.107 -8.360 1.00 0.00 H new ATOM 0 HA GLN A 45 1.303 2.213 -10.202 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.693 0.429 -8.791 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -1.222 1.669 -9.911 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.090 0.648 -11.745 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.839 -0.401 -10.692 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -2.603 0.073 -10.140 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -3.044 -1.554 -10.669 1.00 0.00 H new ATOM 743 N ALA A 46 0.122 2.848 -7.183 1.00 0.00 N ATOM 744 CA ALA A 46 -0.277 3.920 -6.268 1.00 0.00 C ATOM 745 C ALA A 46 0.870 4.919 -6.066 1.00 0.00 C ATOM 746 O ALA A 46 0.641 6.124 -5.946 1.00 0.00 O ATOM 747 CB ALA A 46 -0.722 3.339 -4.935 1.00 0.00 C ATOM 0 H ALA A 46 0.186 1.928 -6.747 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.117 4.455 -6.711 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.015 4.148 -4.265 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.570 2.673 -5.093 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.100 2.779 -4.489 1.00 0.00 H new ATOM 753 N LYS A 47 2.103 4.411 -6.022 1.00 0.00 N ATOM 754 CA LYS A 47 3.282 5.269 -5.869 1.00 0.00 C ATOM 755 C LYS A 47 3.388 6.229 -7.056 1.00 0.00 C ATOM 756 O LYS A 47 3.529 7.437 -6.881 1.00 0.00 O ATOM 757 CB LYS A 47 4.569 4.433 -5.773 1.00 0.00 C ATOM 758 CG LYS A 47 4.407 3.108 -5.042 1.00 0.00 C ATOM 759 CD LYS A 47 5.703 2.312 -5.008 1.00 0.00 C ATOM 760 CE LYS A 47 6.816 3.067 -4.306 1.00 0.00 C ATOM 761 NZ LYS A 47 8.014 2.212 -4.100 1.00 0.00 N ATOM 0 H LYS A 47 2.312 3.415 -6.090 1.00 0.00 H new ATOM 0 HA LYS A 47 3.167 5.836 -4.945 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.935 4.235 -6.781 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.333 5.022 -5.266 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.070 3.296 -4.022 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.632 2.517 -5.530 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.532 1.363 -4.500 1.00 0.00 H new ATOM 0 HD3 LYS A 47 6.011 2.077 -6.027 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.090 3.942 -4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.458 3.431 -3.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.866 2.808 -4.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.924 1.700 -3.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 8.091 1.529 -4.880 1.00 0.00 H new ATOM 775 N GLU A 48 3.285 5.681 -8.265 1.00 0.00 N ATOM 776 CA GLU A 48 3.354 6.484 -9.484 1.00 0.00 C ATOM 777 C GLU A 48 2.116 7.375 -9.606 1.00 0.00 C ATOM 778 O GLU A 48 2.180 8.477 -10.154 1.00 0.00 O ATOM 779 CB GLU A 48 3.479 5.574 -10.711 1.00 0.00 C ATOM 780 CG GLU A 48 3.523 6.322 -12.036 1.00 0.00 C ATOM 781 CD GLU A 48 4.674 7.306 -12.122 1.00 0.00 C ATOM 782 OE1 GLU A 48 5.837 6.882 -11.975 1.00 0.00 O ATOM 783 OE2 GLU A 48 4.422 8.512 -12.344 1.00 0.00 O ATOM 0 H GLU A 48 3.153 4.683 -8.427 1.00 0.00 H new ATOM 0 HA GLU A 48 4.236 7.122 -9.432 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.384 4.974 -10.614 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.637 4.882 -10.724 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.605 5.603 -12.851 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.584 6.857 -12.177 1.00 0.00 H new ATOM 790 N LYS A 49 0.990 6.884 -9.089 1.00 0.00 N ATOM 791 CA LYS A 49 -0.267 7.631 -9.107 1.00 0.00 C ATOM 792 C LYS A 49 -0.077 9.019 -8.508 1.00 0.00 C ATOM 793 O LYS A 49 -0.545 10.019 -9.052 1.00 0.00 O ATOM 794 CB LYS A 49 -1.355 6.856 -8.349 1.00 0.00 C ATOM 795 CG LYS A 49 -2.446 7.726 -7.746 1.00 0.00 C ATOM 796 CD LYS A 49 -2.686 7.376 -6.286 1.00 0.00 C ATOM 797 CE LYS A 49 -3.513 8.440 -5.583 1.00 0.00 C ATOM 798 NZ LYS A 49 -4.972 8.249 -5.793 1.00 0.00 N ATOM 0 H LYS A 49 0.923 5.966 -8.650 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.585 7.751 -10.143 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -1.814 6.140 -9.030 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.885 6.281 -7.552 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -2.165 8.776 -7.829 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.370 7.598 -8.310 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.197 6.416 -6.221 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.729 7.263 -5.777 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.296 8.419 -4.515 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.221 9.425 -5.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.495 8.997 -5.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.185 8.295 -6.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.258 7.321 -5.421 1.00 0.00 H new ATOM 812 N TRP A 50 0.611 9.072 -7.385 1.00 0.00 N ATOM 813 CA TRP A 50 0.905 10.333 -6.743 1.00 0.00 C ATOM 814 C TRP A 50 2.134 10.939 -7.412 1.00 0.00 C ATOM 815 O TRP A 50 2.066 12.000 -8.033 1.00 0.00 O ATOM 816 CB TRP A 50 1.146 10.112 -5.250 1.00 0.00 C ATOM 817 CG TRP A 50 -0.065 10.363 -4.419 1.00 0.00 C ATOM 818 CD1 TRP A 50 -0.750 9.450 -3.679 1.00 0.00 C ATOM 819 CD2 TRP A 50 -0.740 11.614 -4.248 1.00 0.00 C ATOM 820 NE1 TRP A 50 -1.806 10.058 -3.051 1.00 0.00 N ATOM 821 CE2 TRP A 50 -1.824 11.385 -3.386 1.00 0.00 C ATOM 822 CE3 TRP A 50 -0.530 12.907 -4.738 1.00 0.00 C ATOM 823 CZ2 TRP A 50 -2.698 12.398 -3.001 1.00 0.00 C ATOM 824 CZ3 TRP A 50 -1.398 13.911 -4.357 1.00 0.00 C ATOM 825 CH2 TRP A 50 -2.471 13.653 -3.497 1.00 0.00 C ATOM 0 H TRP A 50 0.977 8.253 -6.899 1.00 0.00 H new ATOM 0 HA TRP A 50 0.064 11.019 -6.847 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.483 9.088 -5.090 1.00 0.00 H new ATOM 0 HB3 TRP A 50 1.950 10.768 -4.917 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -0.499 8.403 -3.598 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.472 9.595 -2.433 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.296 13.116 -5.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -3.525 12.201 -2.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -1.246 14.913 -4.729 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -3.133 14.460 -3.219 1.00 0.00 H new