USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=9 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 X(o=0.12,f=0.11) USER MOD Set 1.2: A 15 SER OG : rot 49:sc= 0.122 USER MOD Single : A 8 LYS NZ :NH3+ -136:sc= 0.75 (180deg=-1.88!) USER MOD Single : A 11 SER OG : rot 63:sc= 1.28 USER MOD Single : A 12 MET CE :methyl -122:sc= -0.897 (180deg=-3.96!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 165:sc= 0.506 (180deg=0.393) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -3.85! C(o=-3.9!,f=-3.2!) USER MOD Single : A 26 ASN : amide:sc= -0.133 K(o=-0.13,f=-3.2!) 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=-0.00224 USER MOD Single : A 42 GLN : amide:sc= -0.555 K(o=-0.55,f=0) USER MOD Single : A 45 GLN : amide:sc=-0.00597 K(o=-0.006,f=-1) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N ASP A 5 -4.520 -8.388 5.859 1.00 0.00 N ATOM 72 CA ASP A 5 -3.607 -7.602 5.029 1.00 0.00 C ATOM 73 C ASP A 5 -4.289 -7.069 3.762 1.00 0.00 C ATOM 74 O ASP A 5 -4.124 -5.902 3.411 1.00 0.00 O ATOM 75 CB ASP A 5 -2.403 -8.445 4.631 1.00 0.00 C ATOM 76 CG ASP A 5 -1.322 -8.475 5.683 1.00 0.00 C ATOM 77 OD1 ASP A 5 -1.489 -7.831 6.736 1.00 0.00 O ATOM 78 OD2 ASP A 5 -0.292 -9.145 5.456 1.00 0.00 O ATOM 0 HA ASP A 5 -3.288 -6.748 5.626 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.732 -9.464 4.429 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.986 -8.055 3.702 1.00 0.00 H new ATOM 83 N ARG A 6 -5.052 -7.928 3.077 1.00 0.00 N ATOM 84 CA ARG A 6 -5.747 -7.522 1.845 1.00 0.00 C ATOM 85 C ARG A 6 -6.675 -6.335 2.115 1.00 0.00 C ATOM 86 O ARG A 6 -6.654 -5.334 1.394 1.00 0.00 O ATOM 87 CB ARG A 6 -6.570 -8.677 1.262 1.00 0.00 C ATOM 88 CG ARG A 6 -5.871 -10.028 1.273 1.00 0.00 C ATOM 89 CD ARG A 6 -4.831 -10.145 0.171 1.00 0.00 C ATOM 90 NE ARG A 6 -4.897 -11.439 -0.498 1.00 0.00 N ATOM 91 CZ ARG A 6 -4.251 -12.504 -0.108 1.00 0.00 C ATOM 92 NH1 ARG A 6 -3.453 -12.457 0.914 1.00 0.00 N ATOM 93 NH2 ARG A 6 -4.407 -13.620 -0.747 1.00 0.00 N ATOM 0 H ARG A 6 -5.205 -8.899 3.349 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.983 -7.233 1.123 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.501 -8.761 1.823 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.838 -8.431 0.235 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.392 -10.179 2.240 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.612 -10.819 1.157 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.983 -9.350 -0.559 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.836 -10.004 0.593 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.487 -11.517 -1.326 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.325 -11.582 1.422 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.953 -13.296 1.210 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.033 -13.664 -1.551 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.904 -14.455 -0.446 1.00 0.00 H new ATOM 107 N ALA A 7 -7.485 -6.464 3.163 1.00 0.00 N ATOM 108 CA ALA A 7 -8.413 -5.410 3.561 1.00 0.00 C ATOM 109 C ALA A 7 -7.674 -4.116 3.908 1.00 0.00 C ATOM 110 O ALA A 7 -8.055 -3.039 3.464 1.00 0.00 O ATOM 111 CB ALA A 7 -9.253 -5.869 4.743 1.00 0.00 C ATOM 0 H ALA A 7 -7.517 -7.294 3.755 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.069 -5.204 2.715 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.941 -5.074 5.031 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.820 -6.757 4.463 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.600 -6.105 5.583 1.00 0.00 H new ATOM 117 N LYS A 8 -6.604 -4.226 4.691 1.00 0.00 N ATOM 118 CA LYS A 8 -5.819 -3.051 5.077 1.00 0.00 C ATOM 119 C LYS A 8 -5.218 -2.372 3.842 1.00 0.00 C ATOM 120 O LYS A 8 -5.232 -1.148 3.725 1.00 0.00 O ATOM 121 CB LYS A 8 -4.706 -3.446 6.049 1.00 0.00 C ATOM 122 CG LYS A 8 -4.439 -2.399 7.117 1.00 0.00 C ATOM 123 CD LYS A 8 -3.287 -2.805 8.020 1.00 0.00 C ATOM 124 CE LYS A 8 -3.304 -2.025 9.324 1.00 0.00 C ATOM 125 NZ LYS A 8 -2.109 -2.312 10.158 1.00 0.00 N ATOM 0 H LYS A 8 -6.260 -5.109 5.070 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.486 -2.346 5.573 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.972 -4.387 6.531 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.789 -3.624 5.487 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.212 -1.444 6.643 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.338 -2.252 7.716 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.347 -3.873 8.232 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.342 -2.635 7.505 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.348 -0.958 9.108 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.205 -2.274 9.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.400 -2.446 11.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.645 -3.177 9.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.444 -1.515 10.097 1.00 0.00 H new ATOM 139 N PHE A 9 -4.703 -3.185 2.927 1.00 0.00 N ATOM 140 CA PHE A 9 -4.112 -2.700 1.682 1.00 0.00 C ATOM 141 C PHE A 9 -5.105 -1.870 0.867 1.00 0.00 C ATOM 142 O PHE A 9 -4.849 -0.710 0.553 1.00 0.00 O ATOM 143 CB PHE A 9 -3.653 -3.890 0.852 1.00 0.00 C ATOM 144 CG PHE A 9 -2.685 -3.541 -0.242 1.00 0.00 C ATOM 145 CD1 PHE A 9 -1.332 -3.414 0.026 1.00 0.00 C ATOM 146 CD2 PHE A 9 -3.129 -3.337 -1.539 1.00 0.00 C ATOM 147 CE1 PHE A 9 -0.442 -3.091 -0.979 1.00 0.00 C ATOM 148 CE2 PHE A 9 -2.244 -3.015 -2.548 1.00 0.00 C ATOM 149 CZ PHE A 9 -0.897 -2.892 -2.267 1.00 0.00 C ATOM 0 H PHE A 9 -4.683 -4.200 3.026 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.268 -2.059 1.936 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.189 -4.622 1.513 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.527 -4.369 0.410 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.969 -3.569 1.031 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.181 -3.431 -1.763 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.611 -2.994 -0.757 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.604 -2.860 -3.554 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.201 -2.641 -3.054 1.00 0.00 H new ATOM 159 N GLU A 10 -6.247 -2.469 0.539 1.00 0.00 N ATOM 160 CA GLU A 10 -7.276 -1.784 -0.246 1.00 0.00 C ATOM 161 C GLU A 10 -7.869 -0.591 0.517 1.00 0.00 C ATOM 162 O GLU A 10 -8.447 0.316 -0.082 1.00 0.00 O ATOM 163 CB GLU A 10 -8.389 -2.765 -0.640 1.00 0.00 C ATOM 164 CG GLU A 10 -9.240 -3.240 0.528 1.00 0.00 C ATOM 165 CD GLU A 10 -10.340 -4.188 0.101 1.00 0.00 C ATOM 166 OE1 GLU A 10 -11.277 -3.745 -0.599 1.00 0.00 O ATOM 167 OE2 GLU A 10 -10.278 -5.381 0.464 1.00 0.00 O ATOM 0 H GLU A 10 -6.485 -3.425 0.803 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.801 -1.400 -1.149 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.036 -2.288 -1.376 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.940 -3.632 -1.125 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.602 -3.736 1.259 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.682 -2.377 1.025 1.00 0.00 H new ATOM 174 N SER A 11 -7.710 -0.592 1.837 1.00 0.00 N ATOM 175 CA SER A 11 -8.236 0.497 2.674 1.00 0.00 C ATOM 176 C SER A 11 -7.305 1.694 2.597 1.00 0.00 C ATOM 177 O SER A 11 -7.717 2.827 2.352 1.00 0.00 O ATOM 178 CB SER A 11 -8.385 0.064 4.138 1.00 0.00 C ATOM 179 OG SER A 11 -9.354 -0.961 4.284 1.00 0.00 O ATOM 0 H SER A 11 -7.226 -1.326 2.353 1.00 0.00 H new ATOM 0 HA SER A 11 -9.223 0.762 2.296 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.424 -0.287 4.514 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.670 0.923 4.745 1.00 0.00 H new ATOM 0 HG SER A 11 -9.061 -1.760 3.798 1.00 0.00 H new ATOM 185 N MET A 12 -6.036 1.403 2.807 1.00 0.00 N ATOM 186 CA MET A 12 -4.975 2.394 2.775 1.00 0.00 C ATOM 187 C MET A 12 -4.763 2.952 1.364 1.00 0.00 C ATOM 188 O MET A 12 -4.501 4.140 1.184 1.00 0.00 O ATOM 189 CB MET A 12 -3.697 1.726 3.256 1.00 0.00 C ATOM 190 CG MET A 12 -3.131 2.324 4.529 1.00 0.00 C ATOM 191 SD MET A 12 -1.562 1.578 5.012 1.00 0.00 S ATOM 192 CE MET A 12 -2.070 -0.110 5.318 1.00 0.00 C ATOM 0 H MET A 12 -5.707 0.459 3.008 1.00 0.00 H new ATOM 0 HA MET A 12 -5.249 3.230 3.418 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.892 0.666 3.420 1.00 0.00 H new ATOM 0 HB3 MET A 12 -2.945 1.794 2.469 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.991 3.396 4.391 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.852 2.198 5.337 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.823 -0.384 6.344 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.146 -0.199 5.168 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.551 -0.777 4.629 1.00 0.00 H new ATOM 202 N ILE A 13 -4.882 2.080 0.371 1.00 0.00 N ATOM 203 CA ILE A 13 -4.693 2.461 -1.024 1.00 0.00 C ATOM 204 C ILE A 13 -5.850 3.330 -1.541 1.00 0.00 C ATOM 205 O ILE A 13 -5.729 4.006 -2.564 1.00 0.00 O ATOM 206 CB ILE A 13 -4.539 1.200 -1.918 1.00 0.00 C ATOM 207 CG1 ILE A 13 -3.429 1.403 -2.948 1.00 0.00 C ATOM 208 CG2 ILE A 13 -5.847 0.833 -2.612 1.00 0.00 C ATOM 209 CD1 ILE A 13 -2.054 1.087 -2.408 1.00 0.00 C ATOM 0 H ILE A 13 -5.111 1.095 0.507 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.779 3.053 -1.076 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.268 0.370 -1.265 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.626 0.772 -3.815 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.448 2.436 -3.295 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.696 -0.054 -3.227 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.612 0.629 -1.863 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.169 1.662 -3.243 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.310 1.251 -3.188 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.839 1.736 -1.559 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.020 0.046 -2.087 1.00 0.00 H new ATOM 221 N ASN A 14 -6.962 3.318 -0.816 1.00 0.00 N ATOM 222 CA ASN A 14 -8.144 4.070 -1.217 1.00 0.00 C ATOM 223 C ASN A 14 -8.056 5.561 -0.861 1.00 0.00 C ATOM 224 O ASN A 14 -8.022 5.933 0.314 1.00 0.00 O ATOM 225 CB ASN A 14 -9.390 3.462 -0.579 1.00 0.00 C ATOM 226 CG ASN A 14 -10.658 3.930 -1.258 1.00 0.00 C ATOM 227 OD1 ASN A 14 -11.223 4.960 -0.908 1.00 0.00 O ATOM 228 ND2 ASN A 14 -11.115 3.176 -2.236 1.00 0.00 N ATOM 0 H ASN A 14 -7.070 2.795 0.053 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.205 4.004 -2.303 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.331 2.375 -0.631 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.424 3.729 0.477 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -11.967 3.443 -2.730 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.617 2.325 -2.499 1.00 0.00 H new ATOM 235 N SER A 15 -8.051 6.401 -1.899 1.00 0.00 N ATOM 236 CA SER A 15 -7.989 7.873 -1.765 1.00 0.00 C ATOM 237 C SER A 15 -6.948 8.357 -0.739 1.00 0.00 C ATOM 238 O SER A 15 -7.300 8.899 0.310 1.00 0.00 O ATOM 239 CB SER A 15 -9.371 8.444 -1.410 1.00 0.00 C ATOM 240 OG SER A 15 -9.882 7.884 -0.206 1.00 0.00 O ATOM 0 H SER A 15 -8.090 6.084 -2.868 1.00 0.00 H new ATOM 0 HA SER A 15 -7.669 8.246 -2.738 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.301 9.527 -1.306 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.066 8.247 -2.226 1.00 0.00 H new ATOM 0 HG SER A 15 -9.195 7.926 0.492 1.00 0.00 H new ATOM 246 N PRO A 16 -5.651 8.150 -1.012 1.00 0.00 N ATOM 247 CA PRO A 16 -4.580 8.586 -0.127 1.00 0.00 C ATOM 248 C PRO A 16 -3.964 9.938 -0.535 1.00 0.00 C ATOM 249 O PRO A 16 -3.671 10.169 -1.707 1.00 0.00 O ATOM 250 CB PRO A 16 -3.558 7.464 -0.295 1.00 0.00 C ATOM 251 CG PRO A 16 -3.757 6.947 -1.692 1.00 0.00 C ATOM 252 CD PRO A 16 -5.111 7.429 -2.172 1.00 0.00 C ATOM 0 HA PRO A 16 -4.927 8.749 0.894 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.542 7.834 -0.154 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.715 6.676 0.441 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.967 7.309 -2.350 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.711 5.858 -1.707 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.020 8.080 -3.042 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.753 6.597 -2.462 1.00 0.00 H new ATOM 260 N SER A 17 -3.800 10.840 0.431 1.00 0.00 N ATOM 261 CA SER A 17 -3.185 12.158 0.176 1.00 0.00 C ATOM 262 C SER A 17 -1.688 12.011 -0.106 1.00 0.00 C ATOM 263 O SER A 17 -1.179 10.904 -0.176 1.00 0.00 O ATOM 264 CB SER A 17 -3.353 13.066 1.395 1.00 0.00 C ATOM 265 OG SER A 17 -3.379 14.435 1.026 1.00 0.00 O ATOM 0 H SER A 17 -4.082 10.690 1.400 1.00 0.00 H new ATOM 0 HA SER A 17 -3.683 12.593 -0.690 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.276 12.811 1.915 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.535 12.892 2.094 1.00 0.00 H new ATOM 0 HG SER A 17 -3.489 14.988 1.828 1.00 0.00 H new ATOM 271 N LYS A 18 -0.973 13.119 -0.258 1.00 0.00 N ATOM 272 CA LYS A 18 0.473 13.049 -0.488 1.00 0.00 C ATOM 273 C LYS A 18 1.171 12.603 0.806 1.00 0.00 C ATOM 274 O LYS A 18 1.879 11.588 0.838 1.00 0.00 O ATOM 275 CB LYS A 18 1.019 14.406 -0.947 1.00 0.00 C ATOM 276 CG LYS A 18 2.494 14.378 -1.320 1.00 0.00 C ATOM 277 CD LYS A 18 2.700 14.017 -2.784 1.00 0.00 C ATOM 278 CE LYS A 18 4.175 13.849 -3.114 1.00 0.00 C ATOM 279 NZ LYS A 18 4.444 13.991 -4.570 1.00 0.00 N ATOM 0 H LYS A 18 -1.358 14.063 -0.228 1.00 0.00 H new ATOM 0 HA LYS A 18 0.672 12.324 -1.277 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.442 14.748 -1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.868 15.136 -0.152 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.938 15.353 -1.120 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.014 13.656 -0.691 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.168 13.093 -3.010 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.271 14.795 -3.416 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.755 14.591 -2.565 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.511 12.868 -2.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.464 14.124 -4.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.128 13.134 -5.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.928 14.815 -4.940 1.00 0.00 H new ATOM 293 N SER A 19 0.936 13.361 1.879 1.00 0.00 N ATOM 294 CA SER A 19 1.497 13.040 3.195 1.00 0.00 C ATOM 295 C SER A 19 0.893 11.736 3.709 1.00 0.00 C ATOM 296 O SER A 19 1.547 10.948 4.395 1.00 0.00 O ATOM 297 CB SER A 19 1.210 14.164 4.195 1.00 0.00 C ATOM 298 OG SER A 19 -0.185 14.298 4.430 1.00 0.00 O ATOM 0 H SER A 19 0.360 14.203 1.863 1.00 0.00 H new ATOM 0 HA SER A 19 2.577 12.930 3.092 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.722 13.958 5.135 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.609 15.104 3.814 1.00 0.00 H new ATOM 0 HG SER A 19 -0.340 15.021 5.073 1.00 0.00 H new ATOM 304 N VAL A 20 -0.372 11.519 3.368 1.00 0.00 N ATOM 305 CA VAL A 20 -1.072 10.306 3.755 1.00 0.00 C ATOM 306 C VAL A 20 -0.501 9.100 2.997 1.00 0.00 C ATOM 307 O VAL A 20 -0.323 8.026 3.563 1.00 0.00 O ATOM 308 CB VAL A 20 -2.590 10.424 3.504 1.00 0.00 C ATOM 309 CG1 VAL A 20 -3.300 9.111 3.792 1.00 0.00 C ATOM 310 CG2 VAL A 20 -3.174 11.536 4.360 1.00 0.00 C ATOM 0 H VAL A 20 -0.934 12.172 2.822 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.921 10.161 4.825 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.742 10.664 2.452 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.368 9.226 3.606 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.901 8.331 3.143 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.141 8.832 4.834 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.246 11.612 4.176 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.001 11.313 5.413 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.694 12.481 4.106 1.00 0.00 H new ATOM 320 N PHE A 21 -0.180 9.297 1.719 1.00 0.00 N ATOM 321 CA PHE A 21 0.385 8.229 0.899 1.00 0.00 C ATOM 322 C PHE A 21 1.675 7.686 1.506 1.00 0.00 C ATOM 323 O PHE A 21 1.809 6.486 1.682 1.00 0.00 O ATOM 324 CB PHE A 21 0.662 8.700 -0.530 1.00 0.00 C ATOM 325 CG PHE A 21 1.280 7.634 -1.387 1.00 0.00 C ATOM 326 CD1 PHE A 21 0.589 6.466 -1.663 1.00 0.00 C ATOM 327 CD2 PHE A 21 2.556 7.793 -1.902 1.00 0.00 C ATOM 328 CE1 PHE A 21 1.159 5.478 -2.439 1.00 0.00 C ATOM 329 CE2 PHE A 21 3.131 6.806 -2.677 1.00 0.00 C ATOM 330 CZ PHE A 21 2.431 5.647 -2.945 1.00 0.00 C ATOM 0 H PHE A 21 -0.302 10.184 1.231 1.00 0.00 H new ATOM 0 HA PHE A 21 -0.360 7.434 0.869 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.272 9.030 -0.986 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.325 9.565 -0.500 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.406 6.327 -1.267 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.107 8.699 -1.695 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.609 4.573 -2.650 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.127 6.940 -3.073 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.879 4.873 -3.550 1.00 0.00 H new ATOM 340 N VAL A 22 2.623 8.564 1.833 1.00 0.00 N ATOM 341 CA VAL A 22 3.891 8.111 2.418 1.00 0.00 C ATOM 342 C VAL A 22 3.693 7.414 3.777 1.00 0.00 C ATOM 343 O VAL A 22 4.230 6.319 4.006 1.00 0.00 O ATOM 344 CB VAL A 22 4.909 9.256 2.582 1.00 0.00 C ATOM 345 CG1 VAL A 22 5.777 9.378 1.339 1.00 0.00 C ATOM 346 CG2 VAL A 22 4.222 10.578 2.880 1.00 0.00 C ATOM 0 H VAL A 22 2.544 9.573 1.708 1.00 0.00 H new ATOM 0 HA VAL A 22 4.291 7.389 1.706 1.00 0.00 H new ATOM 0 HB VAL A 22 5.544 9.013 3.434 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.490 10.191 1.472 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.317 8.445 1.179 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.147 9.586 0.474 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.972 11.361 2.989 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.549 10.831 2.061 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.651 10.491 3.804 1.00 0.00 H new ATOM 356 N ARG A 23 2.910 8.032 4.668 1.00 0.00 N ATOM 357 CA ARG A 23 2.650 7.454 5.995 1.00 0.00 C ATOM 358 C ARG A 23 2.013 6.061 5.874 1.00 0.00 C ATOM 359 O ARG A 23 2.177 5.208 6.746 1.00 0.00 O ATOM 360 CB ARG A 23 1.757 8.380 6.834 1.00 0.00 C ATOM 361 CG ARG A 23 0.280 8.319 6.477 1.00 0.00 C ATOM 362 CD ARG A 23 -0.597 8.844 7.603 1.00 0.00 C ATOM 363 NE ARG A 23 -0.496 10.291 7.760 1.00 0.00 N ATOM 364 CZ ARG A 23 -0.054 10.877 8.838 1.00 0.00 C ATOM 365 NH1 ARG A 23 0.375 10.175 9.842 1.00 0.00 N ATOM 366 NH2 ARG A 23 -0.037 12.169 8.903 1.00 0.00 N ATOM 0 H ARG A 23 2.448 8.925 4.498 1.00 0.00 H new ATOM 0 HA ARG A 23 3.608 7.349 6.504 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.875 8.123 7.887 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.105 9.406 6.715 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.100 8.903 5.574 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.003 7.289 6.251 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.635 8.574 7.407 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.313 8.359 8.537 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.789 10.880 6.980 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.368 9.156 9.792 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.719 10.642 10.681 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.368 12.724 8.114 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.308 12.633 9.744 1.00 0.00 H new ATOM 380 N ASN A 24 1.277 5.846 4.789 1.00 0.00 N ATOM 381 CA ASN A 24 0.644 4.556 4.534 1.00 0.00 C ATOM 382 C ASN A 24 1.618 3.630 3.798 1.00 0.00 C ATOM 383 O ASN A 24 1.746 2.460 4.140 1.00 0.00 O ATOM 384 CB ASN A 24 -0.625 4.730 3.701 1.00 0.00 C ATOM 385 CG ASN A 24 -1.742 5.422 4.455 1.00 0.00 C ATOM 386 OD1 ASN A 24 -2.590 6.073 3.860 1.00 0.00 O ATOM 387 ND2 ASN A 24 -1.767 5.282 5.766 1.00 0.00 N ATOM 0 H ASN A 24 1.104 6.549 4.071 1.00 0.00 H new ATOM 0 HA ASN A 24 0.375 4.113 5.493 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.389 5.305 2.806 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.971 3.751 3.369 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.507 5.723 6.312 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -1.046 4.733 6.234 1.00 0.00 H new ATOM 394 N LEU A 25 2.294 4.189 2.789 1.00 0.00 N ATOM 395 CA LEU A 25 3.282 3.485 1.962 1.00 0.00 C ATOM 396 C LEU A 25 4.186 2.562 2.777 1.00 0.00 C ATOM 397 O LEU A 25 4.463 1.449 2.352 1.00 0.00 O ATOM 398 CB LEU A 25 4.140 4.503 1.202 1.00 0.00 C ATOM 399 CG LEU A 25 5.119 3.915 0.186 1.00 0.00 C ATOM 400 CD1 LEU A 25 4.368 3.230 -0.944 1.00 0.00 C ATOM 401 CD2 LEU A 25 6.029 5.003 -0.363 1.00 0.00 C ATOM 0 H LEU A 25 2.168 5.164 2.518 1.00 0.00 H new ATOM 0 HA LEU A 25 2.726 2.859 1.264 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.477 5.194 0.682 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.705 5.088 1.927 1.00 0.00 H new ATOM 0 HG LEU A 25 5.734 3.170 0.691 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.081 2.818 -1.657 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.754 2.426 -0.538 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.729 3.955 -1.448 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.720 4.569 -1.085 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.427 5.769 -0.852 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.593 5.452 0.454 1.00 0.00 H new ATOM 413 N ASN A 26 4.660 3.028 3.931 1.00 0.00 N ATOM 414 CA ASN A 26 5.508 2.195 4.796 1.00 0.00 C ATOM 415 C ASN A 26 4.866 0.811 5.038 1.00 0.00 C ATOM 416 O ASN A 26 5.424 -0.235 4.669 1.00 0.00 O ATOM 417 CB ASN A 26 5.755 2.891 6.136 1.00 0.00 C ATOM 418 CG ASN A 26 6.578 4.158 5.998 1.00 0.00 C ATOM 419 OD1 ASN A 26 6.469 4.888 5.020 1.00 0.00 O ATOM 420 ND2 ASN A 26 7.417 4.427 6.974 1.00 0.00 N ATOM 0 H ASN A 26 4.477 3.965 4.290 1.00 0.00 H new ATOM 0 HA ASN A 26 6.461 2.051 4.287 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.797 3.134 6.596 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.266 2.203 6.809 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.000 5.263 6.930 1.00 0.00 H new ATOM 0 HD22 ASN A 26 7.485 3.800 7.775 1.00 0.00 H new ATOM 427 N GLU A 27 3.671 0.808 5.620 1.00 0.00 N ATOM 428 CA GLU A 27 2.963 -0.438 5.891 1.00 0.00 C ATOM 429 C GLU A 27 2.399 -1.024 4.593 1.00 0.00 C ATOM 430 O GLU A 27 2.396 -2.234 4.401 1.00 0.00 O ATOM 431 CB GLU A 27 1.841 -0.213 6.908 1.00 0.00 C ATOM 432 CG GLU A 27 0.989 -1.449 7.148 1.00 0.00 C ATOM 433 CD GLU A 27 0.427 -1.516 8.550 1.00 0.00 C ATOM 434 OE1 GLU A 27 -0.378 -0.637 8.918 1.00 0.00 O ATOM 435 OE2 GLU A 27 0.774 -2.460 9.286 1.00 0.00 O ATOM 0 H GLU A 27 3.175 1.650 5.912 1.00 0.00 H new ATOM 0 HA GLU A 27 3.671 -1.150 6.315 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.277 0.108 7.854 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.202 0.598 6.560 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.167 -1.462 6.432 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.589 -2.339 6.960 1.00 0.00 H new ATOM 442 N LEU A 28 1.940 -0.146 3.707 1.00 0.00 N ATOM 443 CA LEU A 28 1.391 -0.552 2.414 1.00 0.00 C ATOM 444 C LEU A 28 2.392 -1.415 1.635 1.00 0.00 C ATOM 445 O LEU A 28 2.049 -2.481 1.121 1.00 0.00 O ATOM 446 CB LEU A 28 1.019 0.690 1.597 1.00 0.00 C ATOM 447 CG LEU A 28 -0.451 1.104 1.665 1.00 0.00 C ATOM 448 CD1 LEU A 28 -0.688 2.358 0.839 1.00 0.00 C ATOM 449 CD2 LEU A 28 -1.347 -0.027 1.185 1.00 0.00 C ATOM 0 H LEU A 28 1.937 0.862 3.862 1.00 0.00 H new ATOM 0 HA LEU A 28 0.497 -1.150 2.592 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.630 1.525 1.939 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.280 0.510 0.554 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.700 1.322 2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.739 2.639 0.898 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.073 3.170 1.226 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.422 2.165 -0.200 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.390 0.286 1.241 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.097 -0.276 0.154 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.197 -0.903 1.816 1.00 0.00 H new ATOM 461 N GLU A 29 3.634 -0.950 1.567 1.00 0.00 N ATOM 462 CA GLU A 29 4.699 -1.672 0.881 1.00 0.00 C ATOM 463 C GLU A 29 4.988 -3.001 1.586 1.00 0.00 C ATOM 464 O GLU A 29 5.182 -4.030 0.934 1.00 0.00 O ATOM 465 CB GLU A 29 5.963 -0.807 0.831 1.00 0.00 C ATOM 466 CG GLU A 29 7.009 -1.288 -0.161 1.00 0.00 C ATOM 467 CD GLU A 29 8.215 -1.911 0.513 1.00 0.00 C ATOM 468 OE1 GLU A 29 8.523 -1.529 1.661 1.00 0.00 O ATOM 469 OE2 GLU A 29 8.858 -2.785 -0.106 1.00 0.00 O ATOM 0 H GLU A 29 3.930 -0.067 1.983 1.00 0.00 H new ATOM 0 HA GLU A 29 4.378 -1.890 -0.138 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.681 0.215 0.577 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.408 -0.777 1.825 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.557 -2.017 -0.833 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.335 -0.448 -0.774 1.00 0.00 H new ATOM 476 N ALA A 30 4.983 -2.982 2.921 1.00 0.00 N ATOM 477 CA ALA A 30 5.233 -4.188 3.701 1.00 0.00 C ATOM 478 C ALA A 30 4.119 -5.213 3.481 1.00 0.00 C ATOM 479 O ALA A 30 4.379 -6.412 3.329 1.00 0.00 O ATOM 480 CB ALA A 30 5.356 -3.843 5.178 1.00 0.00 C ATOM 0 H ALA A 30 4.809 -2.146 3.479 1.00 0.00 H new ATOM 0 HA ALA A 30 6.172 -4.628 3.366 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.543 -4.752 5.750 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.183 -3.148 5.322 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.430 -3.382 5.522 1.00 0.00 H new ATOM 486 N LEU A 31 2.878 -4.736 3.449 1.00 0.00 N ATOM 487 CA LEU A 31 1.737 -5.616 3.231 1.00 0.00 C ATOM 488 C LEU A 31 1.772 -6.212 1.823 1.00 0.00 C ATOM 489 O LEU A 31 1.441 -7.378 1.624 1.00 0.00 O ATOM 490 CB LEU A 31 0.408 -4.882 3.448 1.00 0.00 C ATOM 491 CG LEU A 31 0.214 -4.264 4.832 1.00 0.00 C ATOM 492 CD1 LEU A 31 -1.184 -3.685 4.958 1.00 0.00 C ATOM 493 CD2 LEU A 31 0.467 -5.292 5.923 1.00 0.00 C ATOM 0 H LEU A 31 2.639 -3.752 3.570 1.00 0.00 H new ATOM 0 HA LEU A 31 1.808 -6.421 3.963 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.324 -4.092 2.702 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.407 -5.582 3.265 1.00 0.00 H new ATOM 0 HG LEU A 31 0.937 -3.458 4.953 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.309 -3.248 5.949 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.328 -2.914 4.201 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.920 -4.476 4.815 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.323 -4.829 6.899 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.229 -6.123 5.809 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.489 -5.662 5.844 1.00 0.00 H new ATOM 505 N ALA A 32 2.180 -5.401 0.848 1.00 0.00 N ATOM 506 CA ALA A 32 2.281 -5.854 -0.537 1.00 0.00 C ATOM 507 C ALA A 32 3.234 -7.050 -0.648 1.00 0.00 C ATOM 508 O ALA A 32 2.978 -7.991 -1.395 1.00 0.00 O ATOM 509 CB ALA A 32 2.745 -4.715 -1.432 1.00 0.00 C ATOM 0 H ALA A 32 2.446 -4.427 0.992 1.00 0.00 H new ATOM 0 HA ALA A 32 1.293 -6.175 -0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.816 -5.067 -2.461 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.029 -3.895 -1.377 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.723 -4.366 -1.100 1.00 0.00 H new ATOM 515 N VAL A 33 4.332 -7.002 0.108 1.00 0.00 N ATOM 516 CA VAL A 33 5.304 -8.096 0.124 1.00 0.00 C ATOM 517 C VAL A 33 4.670 -9.374 0.688 1.00 0.00 C ATOM 518 O VAL A 33 4.847 -10.465 0.141 1.00 0.00 O ATOM 519 CB VAL A 33 6.541 -7.744 0.977 1.00 0.00 C ATOM 520 CG1 VAL A 33 7.572 -8.859 0.924 1.00 0.00 C ATOM 521 CG2 VAL A 33 7.158 -6.433 0.525 1.00 0.00 C ATOM 0 H VAL A 33 4.570 -6.219 0.716 1.00 0.00 H new ATOM 0 HA VAL A 33 5.617 -8.258 -0.908 1.00 0.00 H new ATOM 0 HB VAL A 33 6.210 -7.630 2.009 1.00 0.00 H new ATOM 0 HG11 VAL A 33 8.434 -8.587 1.533 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.132 -9.780 1.308 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.890 -9.012 -0.107 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.028 -6.208 1.142 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.465 -6.516 -0.518 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.425 -5.632 0.625 1.00 0.00 H new ATOM 531 N ARG A 34 3.926 -9.224 1.782 1.00 0.00 N ATOM 532 CA ARG A 34 3.257 -10.360 2.424 1.00 0.00 C ATOM 533 C ARG A 34 2.158 -10.954 1.529 1.00 0.00 C ATOM 534 O ARG A 34 1.967 -12.168 1.486 1.00 0.00 O ATOM 535 CB ARG A 34 2.647 -9.937 3.768 1.00 0.00 C ATOM 536 CG ARG A 34 3.622 -9.214 4.686 1.00 0.00 C ATOM 537 CD ARG A 34 3.364 -9.536 6.151 1.00 0.00 C ATOM 538 NE ARG A 34 2.091 -9.006 6.635 1.00 0.00 N ATOM 539 CZ ARG A 34 1.908 -8.532 7.838 1.00 0.00 C ATOM 540 NH1 ARG A 34 2.893 -8.476 8.678 1.00 0.00 N ATOM 541 NH2 ARG A 34 0.739 -8.109 8.198 1.00 0.00 N ATOM 0 H ARG A 34 3.770 -8.328 2.244 1.00 0.00 H new ATOM 0 HA ARG A 34 4.014 -11.126 2.591 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.791 -9.289 3.580 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.270 -10.822 4.280 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.643 -9.495 4.426 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.539 -8.138 4.530 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.377 -10.617 6.288 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.175 -9.129 6.755 1.00 0.00 H new ATOM 0 HE ARG A 34 1.297 -9.006 5.994 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.819 -8.803 8.401 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.743 -8.105 9.616 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.041 -8.146 7.542 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.598 -7.739 9.138 1.00 0.00 H new ATOM 555 N LEU A 35 1.424 -10.091 0.834 1.00 0.00 N ATOM 556 CA LEU A 35 0.344 -10.534 -0.053 1.00 0.00 C ATOM 557 C LEU A 35 0.864 -11.218 -1.326 1.00 0.00 C ATOM 558 O LEU A 35 0.432 -12.322 -1.663 1.00 0.00 O ATOM 559 CB LEU A 35 -0.567 -9.359 -0.411 1.00 0.00 C ATOM 560 CG LEU A 35 -1.188 -8.653 0.791 1.00 0.00 C ATOM 561 CD1 LEU A 35 -2.239 -7.650 0.351 1.00 0.00 C ATOM 562 CD2 LEU A 35 -1.778 -9.676 1.744 1.00 0.00 C ATOM 0 H LEU A 35 1.554 -9.080 0.865 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.230 -11.282 0.495 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.007 -8.633 -0.987 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.367 -9.719 -1.058 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.406 -8.101 1.312 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.665 -7.162 1.227 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.780 -6.901 -0.294 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.028 -8.166 -0.196 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.219 -9.164 2.599 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.547 -10.252 1.229 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.992 -10.348 2.089 1.00 0.00 H new ATOM 574 N GLY A 36 1.773 -10.564 -2.044 1.00 0.00 N ATOM 575 CA GLY A 36 2.308 -11.166 -3.257 1.00 0.00 C ATOM 576 C GLY A 36 2.705 -10.163 -4.338 1.00 0.00 C ATOM 577 O GLY A 36 2.440 -8.963 -4.227 1.00 0.00 O ATOM 0 H GLY A 36 2.145 -9.642 -1.814 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.181 -11.765 -2.996 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.564 -11.849 -3.668 1.00 0.00 H new ATOM 581 N LYS A 37 3.332 -10.677 -5.395 1.00 0.00 N ATOM 582 CA LYS A 37 3.793 -9.863 -6.526 1.00 0.00 C ATOM 583 C LYS A 37 2.665 -9.047 -7.181 1.00 0.00 C ATOM 584 O LYS A 37 2.883 -7.908 -7.593 1.00 0.00 O ATOM 585 CB LYS A 37 4.465 -10.756 -7.574 1.00 0.00 C ATOM 586 CG LYS A 37 3.694 -12.031 -7.885 1.00 0.00 C ATOM 587 CD LYS A 37 4.451 -12.914 -8.863 1.00 0.00 C ATOM 588 CE LYS A 37 3.718 -14.224 -9.110 1.00 0.00 C ATOM 589 NZ LYS A 37 4.427 -15.078 -10.099 1.00 0.00 N ATOM 0 H LYS A 37 3.537 -11.671 -5.494 1.00 0.00 H new ATOM 0 HA LYS A 37 4.511 -9.147 -6.126 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.592 -10.186 -8.495 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.462 -11.023 -7.224 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.511 -12.581 -6.962 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.720 -11.776 -8.302 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.582 -12.385 -9.807 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.447 -13.121 -8.473 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.616 -14.766 -8.170 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.710 -14.014 -9.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.896 -15.961 -10.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.502 -14.572 -11.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.380 -15.300 -9.746 1.00 0.00 H new ATOM 603 N SER A 38 1.465 -9.618 -7.271 1.00 0.00 N ATOM 604 CA SER A 38 0.329 -8.911 -7.878 1.00 0.00 C ATOM 605 C SER A 38 -0.028 -7.658 -7.079 1.00 0.00 C ATOM 606 O SER A 38 -0.379 -6.622 -7.645 1.00 0.00 O ATOM 607 CB SER A 38 -0.898 -9.822 -7.977 1.00 0.00 C ATOM 608 OG SER A 38 -0.658 -10.915 -8.847 1.00 0.00 O ATOM 0 H SER A 38 1.251 -10.558 -6.937 1.00 0.00 H new ATOM 0 HA SER A 38 0.631 -8.615 -8.883 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.159 -10.193 -6.986 1.00 0.00 H new ATOM 0 HB3 SER A 38 -1.752 -9.248 -8.337 1.00 0.00 H new ATOM 0 HG SER A 38 -1.457 -11.481 -8.890 1.00 0.00 H new ATOM 614 N TYR A 39 0.072 -7.752 -5.758 1.00 0.00 N ATOM 615 CA TYR A 39 -0.221 -6.620 -4.891 1.00 0.00 C ATOM 616 C TYR A 39 0.930 -5.612 -4.914 1.00 0.00 C ATOM 617 O TYR A 39 0.730 -4.418 -4.689 1.00 0.00 O ATOM 618 CB TYR A 39 -0.507 -7.102 -3.473 1.00 0.00 C ATOM 619 CG TYR A 39 -1.871 -7.740 -3.342 1.00 0.00 C ATOM 620 CD1 TYR A 39 -2.048 -9.099 -3.563 1.00 0.00 C ATOM 621 CD2 TYR A 39 -2.984 -6.980 -3.007 1.00 0.00 C ATOM 622 CE1 TYR A 39 -3.294 -9.683 -3.453 1.00 0.00 C ATOM 623 CE2 TYR A 39 -4.235 -7.556 -2.897 1.00 0.00 C ATOM 624 CZ TYR A 39 -4.384 -8.909 -3.120 1.00 0.00 C ATOM 625 OH TYR A 39 -5.628 -9.488 -3.012 1.00 0.00 O ATOM 0 H TYR A 39 0.353 -8.600 -5.266 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.112 -6.114 -5.263 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.257 -7.821 -3.176 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.436 -6.259 -2.785 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.197 -9.710 -3.825 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.870 -5.921 -2.829 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.414 -10.742 -3.627 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -5.091 -6.951 -2.638 1.00 0.00 H new ATOM 0 HH TYR A 39 -6.287 -8.804 -2.769 1.00 0.00 H new ATOM 635 N ARG A 40 2.139 -6.100 -5.196 1.00 0.00 N ATOM 636 CA ARG A 40 3.308 -5.228 -5.308 1.00 0.00 C ATOM 637 C ARG A 40 3.093 -4.240 -6.455 1.00 0.00 C ATOM 638 O ARG A 40 3.490 -3.078 -6.379 1.00 0.00 O ATOM 639 CB ARG A 40 4.578 -6.046 -5.564 1.00 0.00 C ATOM 640 CG ARG A 40 5.135 -6.732 -4.328 1.00 0.00 C ATOM 641 CD ARG A 40 5.531 -5.728 -3.254 1.00 0.00 C ATOM 642 NE ARG A 40 6.458 -4.711 -3.744 1.00 0.00 N ATOM 643 CZ ARG A 40 7.261 -4.028 -2.974 1.00 0.00 C ATOM 644 NH1 ARG A 40 7.267 -4.219 -1.696 1.00 0.00 N ATOM 645 NH2 ARG A 40 8.058 -3.149 -3.484 1.00 0.00 N ATOM 0 H ARG A 40 2.333 -7.089 -5.350 1.00 0.00 H new ATOM 0 HA ARG A 40 3.432 -4.688 -4.369 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.364 -6.801 -6.320 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.343 -5.389 -5.977 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.390 -7.419 -3.927 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.003 -7.330 -4.604 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.635 -5.241 -2.870 1.00 0.00 H new ATOM 0 HD3 ARG A 40 5.989 -6.258 -2.419 1.00 0.00 H new ATOM 0 HE ARG A 40 6.479 -4.524 -4.746 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.641 -4.908 -1.280 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.898 -3.680 -1.103 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.061 -2.987 -4.491 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.684 -2.617 -2.880 1.00 0.00 H new ATOM 659 N ILE A 41 2.454 -4.725 -7.517 1.00 0.00 N ATOM 660 CA ILE A 41 2.136 -3.903 -8.682 1.00 0.00 C ATOM 661 C ILE A 41 1.136 -2.804 -8.306 1.00 0.00 C ATOM 662 O ILE A 41 1.286 -1.652 -8.702 1.00 0.00 O ATOM 663 CB ILE A 41 1.543 -4.758 -9.821 1.00 0.00 C ATOM 664 CG1 ILE A 41 2.466 -5.936 -10.136 1.00 0.00 C ATOM 665 CG2 ILE A 41 1.317 -3.906 -11.063 1.00 0.00 C ATOM 666 CD1 ILE A 41 1.795 -7.041 -10.923 1.00 0.00 C ATOM 0 H ILE A 41 2.143 -5.693 -7.594 1.00 0.00 H new ATOM 0 HA ILE A 41 3.065 -3.449 -9.027 1.00 0.00 H new ATOM 0 HB ILE A 41 0.580 -5.152 -9.496 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.326 -5.572 -10.698 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.847 -6.348 -9.201 1.00 0.00 H new ATOM 0 HG21 ILE A 41 0.898 -4.524 -11.857 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.624 -3.098 -10.829 1.00 0.00 H new ATOM 0 HG23 ILE A 41 2.267 -3.485 -11.393 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.511 -7.842 -11.109 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.952 -7.433 -10.354 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.438 -6.645 -11.874 1.00 0.00 H new ATOM 678 N GLN A 42 0.112 -3.172 -7.534 1.00 0.00 N ATOM 679 CA GLN A 42 -0.899 -2.211 -7.081 1.00 0.00 C ATOM 680 C GLN A 42 -0.244 -1.111 -6.241 1.00 0.00 C ATOM 681 O GLN A 42 -0.533 0.074 -6.405 1.00 0.00 O ATOM 682 CB GLN A 42 -1.981 -2.923 -6.269 1.00 0.00 C ATOM 683 CG GLN A 42 -2.605 -4.098 -7.001 1.00 0.00 C ATOM 684 CD GLN A 42 -3.639 -4.839 -6.173 1.00 0.00 C ATOM 685 OE1 GLN A 42 -3.747 -6.058 -6.247 1.00 0.00 O ATOM 686 NE2 GLN A 42 -4.423 -4.111 -5.401 1.00 0.00 N ATOM 0 H GLN A 42 -0.040 -4.127 -7.209 1.00 0.00 H new ATOM 0 HA GLN A 42 -1.363 -1.754 -7.955 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -1.550 -3.275 -5.332 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -2.762 -2.208 -6.012 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -3.073 -3.739 -7.918 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -1.819 -4.793 -7.295 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -4.305 -3.099 -5.364 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -5.147 -4.561 -4.841 1.00 0.00 H new ATOM 695 N LEU A 43 0.652 -1.520 -5.347 1.00 0.00 N ATOM 696 CA LEU A 43 1.387 -0.579 -4.507 1.00 0.00 C ATOM 697 C LEU A 43 2.246 0.336 -5.392 1.00 0.00 C ATOM 698 O LEU A 43 2.208 1.557 -5.266 1.00 0.00 O ATOM 699 CB LEU A 43 2.263 -1.354 -3.510 1.00 0.00 C ATOM 700 CG LEU A 43 2.817 -0.553 -2.325 1.00 0.00 C ATOM 701 CD1 LEU A 43 4.170 0.050 -2.668 1.00 0.00 C ATOM 702 CD2 LEU A 43 1.837 0.532 -1.901 1.00 0.00 C ATOM 0 H LEU A 43 0.887 -2.499 -5.185 1.00 0.00 H new ATOM 0 HA LEU A 43 0.687 0.039 -3.945 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.679 -2.186 -3.117 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.103 -1.783 -4.055 1.00 0.00 H new ATOM 0 HG LEU A 43 2.951 -1.237 -1.487 1.00 0.00 H new ATOM 0 HD11 LEU A 43 4.544 0.614 -1.813 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.872 -0.747 -2.913 1.00 0.00 H new ATOM 0 HD13 LEU A 43 4.065 0.716 -3.524 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.251 1.087 -1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.664 1.212 -2.735 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.893 0.074 -1.605 1.00 0.00 H new ATOM 714 N ASP A 44 3.007 -0.281 -6.296 1.00 0.00 N ATOM 715 CA ASP A 44 3.863 0.440 -7.240 1.00 0.00 C ATOM 716 C ASP A 44 3.052 1.448 -8.071 1.00 0.00 C ATOM 717 O ASP A 44 3.492 2.575 -8.305 1.00 0.00 O ATOM 718 CB ASP A 44 4.559 -0.564 -8.157 1.00 0.00 C ATOM 719 CG ASP A 44 5.668 0.061 -8.967 1.00 0.00 C ATOM 720 OD1 ASP A 44 6.544 0.722 -8.372 1.00 0.00 O ATOM 721 OD2 ASP A 44 5.676 -0.118 -10.199 1.00 0.00 O ATOM 0 H ASP A 44 3.048 -1.295 -6.395 1.00 0.00 H new ATOM 0 HA ASP A 44 4.609 1.001 -6.677 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.967 -1.377 -7.556 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.825 -1.004 -8.832 1.00 0.00 H new ATOM 726 N GLN A 45 1.868 1.032 -8.516 1.00 0.00 N ATOM 727 CA GLN A 45 0.979 1.900 -9.287 1.00 0.00 C ATOM 728 C GLN A 45 0.611 3.146 -8.471 1.00 0.00 C ATOM 729 O GLN A 45 0.585 4.262 -8.991 1.00 0.00 O ATOM 730 CB GLN A 45 -0.284 1.132 -9.688 1.00 0.00 C ATOM 731 CG GLN A 45 -1.165 1.865 -10.687 1.00 0.00 C ATOM 732 CD GLN A 45 -2.281 0.990 -11.224 1.00 0.00 C ATOM 733 OE1 GLN A 45 -2.134 -0.224 -11.340 1.00 0.00 O ATOM 734 NE2 GLN A 45 -3.402 1.592 -11.563 1.00 0.00 N ATOM 0 H GLN A 45 1.500 0.094 -8.355 1.00 0.00 H new ATOM 0 HA GLN A 45 1.497 2.221 -10.191 1.00 0.00 H new ATOM 0 HB2 GLN A 45 0.007 0.171 -10.113 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -0.867 0.920 -8.792 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -1.595 2.746 -10.210 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.553 2.218 -11.517 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.492 2.602 -11.454 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -4.181 1.048 -11.935 1.00 0.00 H new ATOM 743 N ALA A 46 0.340 2.949 -7.181 1.00 0.00 N ATOM 744 CA ALA A 46 0.010 4.058 -6.287 1.00 0.00 C ATOM 745 C ALA A 46 1.202 5.012 -6.140 1.00 0.00 C ATOM 746 O ALA A 46 1.029 6.225 -6.013 1.00 0.00 O ATOM 747 CB ALA A 46 -0.427 3.530 -4.930 1.00 0.00 C ATOM 0 H ALA A 46 0.343 2.033 -6.732 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.817 4.618 -6.723 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -0.669 4.367 -4.275 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.306 2.898 -5.052 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.381 2.946 -4.489 1.00 0.00 H new ATOM 753 N LYS A 47 2.417 4.458 -6.156 1.00 0.00 N ATOM 754 CA LYS A 47 3.630 5.276 -6.058 1.00 0.00 C ATOM 755 C LYS A 47 3.755 6.191 -7.279 1.00 0.00 C ATOM 756 O LYS A 47 4.165 7.339 -7.158 1.00 0.00 O ATOM 757 CB LYS A 47 4.894 4.414 -5.946 1.00 0.00 C ATOM 758 CG LYS A 47 4.708 3.102 -5.204 1.00 0.00 C ATOM 759 CD LYS A 47 6.042 2.429 -4.925 1.00 0.00 C ATOM 760 CE LYS A 47 6.883 3.240 -3.951 1.00 0.00 C ATOM 761 NZ LYS A 47 8.216 2.626 -3.726 1.00 0.00 N ATOM 0 H LYS A 47 2.587 3.455 -6.235 1.00 0.00 H new ATOM 0 HA LYS A 47 3.540 5.874 -5.151 1.00 0.00 H new ATOM 0 HB2 LYS A 47 5.260 4.198 -6.950 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.668 4.993 -5.442 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.187 3.284 -4.264 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.078 2.435 -5.793 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.870 1.433 -4.517 1.00 0.00 H new ATOM 0 HD3 LYS A 47 6.588 2.300 -5.859 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.010 4.252 -4.336 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.357 3.324 -3.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.758 3.209 -3.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 8.096 1.670 -3.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 8.729 2.569 -4.629 1.00 0.00 H new ATOM 775 N GLU A 48 3.395 5.673 -8.454 1.00 0.00 N ATOM 776 CA GLU A 48 3.447 6.459 -9.691 1.00 0.00 C ATOM 777 C GLU A 48 2.329 7.499 -9.693 1.00 0.00 C ATOM 778 O GLU A 48 2.488 8.607 -10.205 1.00 0.00 O ATOM 779 CB GLU A 48 3.298 5.559 -10.918 1.00 0.00 C ATOM 780 CG GLU A 48 4.169 4.317 -10.889 1.00 0.00 C ATOM 781 CD GLU A 48 3.859 3.374 -12.032 1.00 0.00 C ATOM 782 OE1 GLU A 48 2.671 3.034 -12.221 1.00 0.00 O ATOM 783 OE2 GLU A 48 4.800 2.970 -12.745 1.00 0.00 O ATOM 0 H GLU A 48 3.065 4.716 -8.577 1.00 0.00 H new ATOM 0 HA GLU A 48 4.416 6.956 -9.735 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.255 5.255 -11.007 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.539 6.137 -11.810 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.218 4.610 -10.936 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.026 3.797 -9.942 1.00 0.00 H new ATOM 790 N LYS A 49 1.194 7.118 -9.109 1.00 0.00 N ATOM 791 CA LYS A 49 0.029 7.991 -8.994 1.00 0.00 C ATOM 792 C LYS A 49 0.405 9.322 -8.326 1.00 0.00 C ATOM 793 O LYS A 49 -0.050 10.390 -8.733 1.00 0.00 O ATOM 794 CB LYS A 49 -1.051 7.272 -8.181 1.00 0.00 C ATOM 795 CG LYS A 49 -2.342 8.051 -8.018 1.00 0.00 C ATOM 796 CD LYS A 49 -3.031 7.691 -6.712 1.00 0.00 C ATOM 797 CE LYS A 49 -4.484 8.131 -6.703 1.00 0.00 C ATOM 798 NZ LYS A 49 -5.400 7.026 -7.094 1.00 0.00 N ATOM 0 H LYS A 49 1.057 6.193 -8.702 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.350 8.217 -9.991 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -1.275 6.319 -8.661 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.652 7.045 -7.192 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -2.132 9.120 -8.040 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.007 7.840 -8.855 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -2.976 6.613 -6.557 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.504 8.160 -5.881 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.749 8.488 -5.708 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.614 8.970 -7.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.382 7.367 -7.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.164 6.702 -8.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.295 6.235 -6.426 1.00 0.00 H new ATOM 812 N TRP A 50 1.250 9.241 -7.304 1.00 0.00 N ATOM 813 CA TRP A 50 1.717 10.425 -6.584 1.00 0.00 C ATOM 814 C TRP A 50 3.160 10.781 -6.968 1.00 0.00 C ATOM 815 O TRP A 50 3.719 11.770 -6.484 1.00 0.00 O ATOM 816 CB TRP A 50 1.640 10.176 -5.081 1.00 0.00 C ATOM 817 CG TRP A 50 0.328 10.541 -4.482 1.00 0.00 C ATOM 818 CD1 TRP A 50 -0.543 9.700 -3.865 1.00 0.00 C ATOM 819 CD2 TRP A 50 -0.264 11.844 -4.439 1.00 0.00 C ATOM 820 NE1 TRP A 50 -1.634 10.400 -3.427 1.00 0.00 N ATOM 821 CE2 TRP A 50 -1.490 11.718 -3.770 1.00 0.00 C ATOM 822 CE3 TRP A 50 0.127 13.106 -4.897 1.00 0.00 C ATOM 823 CZ2 TRP A 50 -2.334 12.804 -3.545 1.00 0.00 C ATOM 824 CZ3 TRP A 50 -0.709 14.184 -4.675 1.00 0.00 C ATOM 825 CH2 TRP A 50 -1.927 14.026 -4.004 1.00 0.00 C ATOM 0 H TRP A 50 1.629 8.362 -6.952 1.00 0.00 H new ATOM 0 HA TRP A 50 1.074 11.261 -6.858 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.838 9.122 -4.885 1.00 0.00 H new ATOM 0 HB3 TRP A 50 2.427 10.746 -4.586 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -0.396 8.637 -3.739 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.428 10.003 -2.925 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.066 13.236 -5.415 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -3.274 12.685 -3.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.418 15.163 -5.025 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -2.559 14.887 -3.845 1.00 0.00 H new