USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=11 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 Single : A 8 LYS NZ :NH3+ 175:sc= 1.24 (180deg=1.06) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -165:sc= -1.34 (180deg=-1.95!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.00134 USER MOD Single : A 24 ASN : amide:sc= -2.5 K(o=-2.5,f=-9.2!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 166:sc= -0.016 (180deg=-0.21) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 165:sc= 0.0265 USER MOD Single : A 42 GLN :FLIP amide:sc= -0.0418 F(o=-1.2!,f=-0.042) USER MOD Single : A 45 GLN : amide:sc= -0.0384 K(o=-0.038,f=-1.2!) USER MOD Single : A 47 LYS NZ :NH3+ 177:sc= 1.2 (180deg=1.14) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N ASP A 5 -4.280 -8.007 6.961 1.00 0.00 N ATOM 72 CA ASP A 5 -3.425 -7.207 6.077 1.00 0.00 C ATOM 73 C ASP A 5 -4.198 -6.731 4.840 1.00 0.00 C ATOM 74 O ASP A 5 -4.043 -5.597 4.392 1.00 0.00 O ATOM 75 CB ASP A 5 -2.219 -8.031 5.623 1.00 0.00 C ATOM 76 CG ASP A 5 -1.217 -8.290 6.729 1.00 0.00 C ATOM 77 OD1 ASP A 5 -1.516 -8.000 7.904 1.00 0.00 O ATOM 78 OD2 ASP A 5 -0.117 -8.792 6.423 1.00 0.00 O ATOM 0 HA ASP A 5 -3.090 -6.336 6.640 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.568 -8.985 5.228 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.720 -7.511 4.805 1.00 0.00 H new ATOM 83 N ARG A 6 -5.037 -7.616 4.305 1.00 0.00 N ATOM 84 CA ARG A 6 -5.849 -7.314 3.127 1.00 0.00 C ATOM 85 C ARG A 6 -6.775 -6.117 3.372 1.00 0.00 C ATOM 86 O ARG A 6 -6.807 -5.172 2.582 1.00 0.00 O ATOM 87 CB ARG A 6 -6.681 -8.536 2.750 1.00 0.00 C ATOM 88 CG ARG A 6 -7.124 -8.549 1.302 1.00 0.00 C ATOM 89 CD ARG A 6 -6.003 -9.005 0.389 1.00 0.00 C ATOM 90 NE ARG A 6 -6.481 -9.923 -0.632 1.00 0.00 N ATOM 91 CZ ARG A 6 -6.167 -11.186 -0.683 1.00 0.00 C ATOM 92 NH1 ARG A 6 -5.368 -11.702 0.198 1.00 0.00 N ATOM 93 NH2 ARG A 6 -6.657 -11.929 -1.619 1.00 0.00 N ATOM 0 H ARG A 6 -5.173 -8.558 4.673 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.174 -7.056 2.311 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.100 -9.436 2.951 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.562 -8.576 3.390 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.982 -9.212 1.188 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.451 -7.551 1.010 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.546 -8.138 -0.087 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.227 -9.491 0.980 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.101 -9.555 -1.353 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.980 -11.118 0.939 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.127 -12.692 0.150 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.286 -11.526 -2.313 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.415 -12.919 -1.664 1.00 0.00 H new ATOM 107 N ALA A 7 -7.529 -6.169 4.468 1.00 0.00 N ATOM 108 CA ALA A 7 -8.444 -5.086 4.828 1.00 0.00 C ATOM 109 C ALA A 7 -7.688 -3.777 5.059 1.00 0.00 C ATOM 110 O ALA A 7 -8.091 -2.723 4.575 1.00 0.00 O ATOM 111 CB ALA A 7 -9.237 -5.456 6.069 1.00 0.00 C ATOM 0 H ALA A 7 -7.525 -6.950 5.124 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.133 -4.939 3.996 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.914 -4.641 6.325 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.815 -6.360 5.876 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.553 -5.634 6.899 1.00 0.00 H new ATOM 117 N LYS A 8 -6.585 -3.857 5.798 1.00 0.00 N ATOM 118 CA LYS A 8 -5.755 -2.688 6.078 1.00 0.00 C ATOM 119 C LYS A 8 -5.266 -2.047 4.773 1.00 0.00 C ATOM 120 O LYS A 8 -5.252 -0.824 4.628 1.00 0.00 O ATOM 121 CB LYS A 8 -4.563 -3.103 6.936 1.00 0.00 C ATOM 122 CG LYS A 8 -4.948 -3.561 8.333 1.00 0.00 C ATOM 123 CD LYS A 8 -3.807 -4.298 9.020 1.00 0.00 C ATOM 124 CE LYS A 8 -2.593 -3.404 9.218 1.00 0.00 C ATOM 125 NZ LYS A 8 -2.860 -2.298 10.177 1.00 0.00 N ATOM 0 H LYS A 8 -6.244 -4.723 6.216 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.352 -1.953 6.618 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.027 -3.908 6.434 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.873 -2.263 7.016 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.236 -2.697 8.932 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.819 -4.213 8.275 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.145 -4.670 9.987 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.525 -5.167 8.425 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.758 -4.003 9.581 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.292 -2.985 8.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.983 -1.766 10.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.581 -1.661 9.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.204 -2.693 11.076 1.00 0.00 H new ATOM 139 N PHE A 9 -4.878 -2.898 3.832 1.00 0.00 N ATOM 140 CA PHE A 9 -4.399 -2.468 2.519 1.00 0.00 C ATOM 141 C PHE A 9 -5.456 -1.659 1.764 1.00 0.00 C ATOM 142 O PHE A 9 -5.240 -0.495 1.437 1.00 0.00 O ATOM 143 CB PHE A 9 -4.025 -3.697 1.699 1.00 0.00 C ATOM 144 CG PHE A 9 -3.210 -3.395 0.474 1.00 0.00 C ATOM 145 CD1 PHE A 9 -1.862 -3.104 0.577 1.00 0.00 C ATOM 146 CD2 PHE A 9 -3.796 -3.405 -0.782 1.00 0.00 C ATOM 147 CE1 PHE A 9 -1.112 -2.826 -0.549 1.00 0.00 C ATOM 148 CE2 PHE A 9 -3.051 -3.128 -1.911 1.00 0.00 C ATOM 149 CZ PHE A 9 -1.707 -2.837 -1.795 1.00 0.00 C ATOM 0 H PHE A 9 -4.886 -3.910 3.956 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.531 -1.826 2.669 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.467 -4.386 2.332 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.938 -4.210 1.397 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.391 -3.094 1.549 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.847 -3.632 -0.879 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.060 -2.600 -0.455 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.520 -3.139 -2.884 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.122 -2.618 -2.676 1.00 0.00 H new ATOM 159 N GLU A 10 -6.606 -2.280 1.503 1.00 0.00 N ATOM 160 CA GLU A 10 -7.698 -1.617 0.781 1.00 0.00 C ATOM 161 C GLU A 10 -8.242 -0.411 1.559 1.00 0.00 C ATOM 162 O GLU A 10 -8.887 0.471 0.992 1.00 0.00 O ATOM 163 CB GLU A 10 -8.835 -2.609 0.504 1.00 0.00 C ATOM 164 CG GLU A 10 -9.474 -3.175 1.763 1.00 0.00 C ATOM 165 CD GLU A 10 -10.759 -3.930 1.489 1.00 0.00 C ATOM 166 OE1 GLU A 10 -11.813 -3.278 1.326 1.00 0.00 O ATOM 167 OE2 GLU A 10 -10.726 -5.177 1.444 1.00 0.00 O ATOM 0 H GLU A 10 -6.808 -3.241 1.780 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.292 -1.256 -0.164 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.602 -2.112 -0.090 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.449 -3.432 -0.098 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.766 -3.842 2.255 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.679 -2.360 2.457 1.00 0.00 H new ATOM 174 N SER A 11 -7.969 -0.377 2.857 1.00 0.00 N ATOM 175 CA SER A 11 -8.441 0.716 3.714 1.00 0.00 C ATOM 176 C SER A 11 -7.563 1.947 3.536 1.00 0.00 C ATOM 177 O SER A 11 -8.041 3.057 3.301 1.00 0.00 O ATOM 178 CB SER A 11 -8.450 0.294 5.187 1.00 0.00 C ATOM 179 OG SER A 11 -9.041 1.292 6.006 1.00 0.00 O ATOM 0 H SER A 11 -7.425 -1.089 3.344 1.00 0.00 H new ATOM 0 HA SER A 11 -9.461 0.958 3.417 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.999 -0.641 5.296 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.429 0.105 5.520 1.00 0.00 H new ATOM 0 HG SER A 11 -9.034 0.995 6.940 1.00 0.00 H new ATOM 185 N MET A 12 -6.265 1.716 3.640 1.00 0.00 N ATOM 186 CA MET A 12 -5.258 2.760 3.500 1.00 0.00 C ATOM 187 C MET A 12 -5.147 3.249 2.057 1.00 0.00 C ATOM 188 O MET A 12 -4.958 4.436 1.798 1.00 0.00 O ATOM 189 CB MET A 12 -3.919 2.186 3.920 1.00 0.00 C ATOM 190 CG MET A 12 -3.190 3.011 4.960 1.00 0.00 C ATOM 191 SD MET A 12 -1.691 2.199 5.545 1.00 0.00 S ATOM 192 CE MET A 12 -2.352 0.618 6.064 1.00 0.00 C ATOM 0 H MET A 12 -5.875 0.792 3.825 1.00 0.00 H new ATOM 0 HA MET A 12 -5.547 3.606 4.124 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.074 1.181 4.313 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.285 2.090 3.039 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.933 3.982 4.536 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.854 3.197 5.804 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.620 0.104 6.687 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.267 0.776 6.635 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.572 0.010 5.187 1.00 0.00 H new ATOM 202 N ILE A 13 -5.266 2.314 1.127 1.00 0.00 N ATOM 203 CA ILE A 13 -5.159 2.613 -0.294 1.00 0.00 C ATOM 204 C ILE A 13 -6.373 3.406 -0.815 1.00 0.00 C ATOM 205 O ILE A 13 -6.395 3.846 -1.965 1.00 0.00 O ATOM 206 CB ILE A 13 -4.990 1.302 -1.102 1.00 0.00 C ATOM 207 CG1 ILE A 13 -4.075 1.516 -2.307 1.00 0.00 C ATOM 208 CG2 ILE A 13 -6.338 0.743 -1.545 1.00 0.00 C ATOM 209 CD1 ILE A 13 -3.637 0.221 -2.950 1.00 0.00 C ATOM 0 H ILE A 13 -5.439 1.330 1.334 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.279 3.241 -0.430 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.524 0.569 -0.443 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.594 2.126 -3.047 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.194 2.076 -1.993 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.183 -0.177 -2.109 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.950 0.532 -0.668 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.846 1.474 -2.175 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.989 0.437 -3.800 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.092 -0.380 -2.222 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.513 -0.330 -3.292 1.00 0.00 H new ATOM 221 N ASN A 14 -7.372 3.594 0.042 1.00 0.00 N ATOM 222 CA ASN A 14 -8.591 4.312 -0.328 1.00 0.00 C ATOM 223 C ASN A 14 -8.350 5.821 -0.502 1.00 0.00 C ATOM 224 O ASN A 14 -8.369 6.578 0.470 1.00 0.00 O ATOM 225 CB ASN A 14 -9.675 4.070 0.725 1.00 0.00 C ATOM 226 CG ASN A 14 -10.963 4.805 0.420 1.00 0.00 C ATOM 227 OD1 ASN A 14 -11.362 4.944 -0.732 1.00 0.00 O ATOM 228 ND2 ASN A 14 -11.621 5.287 1.454 1.00 0.00 N ATOM 0 H ASN A 14 -7.362 3.257 1.005 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.920 3.925 -1.293 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.879 3.001 0.791 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.304 4.385 1.700 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -12.494 5.796 1.311 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -11.258 5.152 2.398 1.00 0.00 H new ATOM 235 N SER A 15 -8.127 6.235 -1.753 1.00 0.00 N ATOM 236 CA SER A 15 -7.894 7.649 -2.109 1.00 0.00 C ATOM 237 C SER A 15 -6.897 8.349 -1.169 1.00 0.00 C ATOM 238 O SER A 15 -7.276 9.213 -0.376 1.00 0.00 O ATOM 239 CB SER A 15 -9.222 8.415 -2.123 1.00 0.00 C ATOM 240 OG SER A 15 -9.080 9.695 -2.722 1.00 0.00 O ATOM 0 H SER A 15 -8.102 5.603 -2.553 1.00 0.00 H new ATOM 0 HA SER A 15 -7.450 7.653 -3.104 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.970 7.838 -2.668 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.588 8.529 -1.103 1.00 0.00 H new ATOM 0 HG SER A 15 -9.945 10.156 -2.716 1.00 0.00 H new ATOM 246 N PRO A 16 -5.607 7.984 -1.237 1.00 0.00 N ATOM 247 CA PRO A 16 -4.577 8.584 -0.394 1.00 0.00 C ATOM 248 C PRO A 16 -3.948 9.847 -1.003 1.00 0.00 C ATOM 249 O PRO A 16 -3.675 9.900 -2.201 1.00 0.00 O ATOM 250 CB PRO A 16 -3.545 7.463 -0.296 1.00 0.00 C ATOM 251 CG PRO A 16 -3.653 6.719 -1.590 1.00 0.00 C ATOM 252 CD PRO A 16 -5.049 6.948 -2.124 1.00 0.00 C ATOM 0 HA PRO A 16 -4.976 8.924 0.562 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.541 7.863 -0.154 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.751 6.810 0.552 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.907 7.074 -2.301 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.469 5.655 -1.438 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.029 7.280 -3.162 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.643 6.034 -2.093 1.00 0.00 H new ATOM 260 N SER A 17 -3.733 10.867 -0.172 1.00 0.00 N ATOM 261 CA SER A 17 -3.113 12.126 -0.630 1.00 0.00 C ATOM 262 C SER A 17 -1.622 11.922 -0.904 1.00 0.00 C ATOM 263 O SER A 17 -1.093 10.854 -0.648 1.00 0.00 O ATOM 264 CB SER A 17 -3.266 13.216 0.434 1.00 0.00 C ATOM 265 OG SER A 17 -3.573 14.476 -0.146 1.00 0.00 O ATOM 0 H SER A 17 -3.975 10.854 0.819 1.00 0.00 H new ATOM 0 HA SER A 17 -3.618 12.430 -1.547 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.054 12.935 1.132 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.344 13.295 1.009 1.00 0.00 H new ATOM 0 HG SER A 17 -3.665 15.148 0.561 1.00 0.00 H new ATOM 271 N LYS A 18 -0.934 12.940 -1.416 1.00 0.00 N ATOM 272 CA LYS A 18 0.506 12.816 -1.678 1.00 0.00 C ATOM 273 C LYS A 18 1.271 12.596 -0.361 1.00 0.00 C ATOM 274 O LYS A 18 1.937 11.572 -0.171 1.00 0.00 O ATOM 275 CB LYS A 18 1.029 14.064 -2.395 1.00 0.00 C ATOM 276 CG LYS A 18 2.385 13.866 -3.054 1.00 0.00 C ATOM 277 CD LYS A 18 2.823 15.112 -3.807 1.00 0.00 C ATOM 278 CE LYS A 18 4.203 14.938 -4.422 1.00 0.00 C ATOM 279 NZ LYS A 18 4.615 16.126 -5.216 1.00 0.00 N ATOM 0 H LYS A 18 -1.337 13.846 -1.656 1.00 0.00 H new ATOM 0 HA LYS A 18 0.668 11.953 -2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.307 14.366 -3.153 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.099 14.882 -1.678 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.127 13.618 -2.295 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.337 13.021 -3.741 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.100 15.337 -4.591 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.832 15.964 -3.128 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.932 14.760 -3.631 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.206 14.056 -5.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.561 15.965 -5.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.934 16.281 -5.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.638 16.964 -4.600 1.00 0.00 H new ATOM 293 N SER A 19 1.160 13.562 0.550 1.00 0.00 N ATOM 294 CA SER A 19 1.806 13.472 1.865 1.00 0.00 C ATOM 295 C SER A 19 1.270 12.268 2.644 1.00 0.00 C ATOM 296 O SER A 19 2.025 11.528 3.294 1.00 0.00 O ATOM 297 CB SER A 19 1.549 14.748 2.667 1.00 0.00 C ATOM 298 OG SER A 19 0.167 15.086 2.651 1.00 0.00 O ATOM 0 H SER A 19 0.628 14.420 0.404 1.00 0.00 H new ATOM 0 HA SER A 19 2.878 13.350 1.711 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.882 14.609 3.696 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.133 15.568 2.250 1.00 0.00 H new ATOM 0 HG SER A 19 0.024 15.904 3.171 1.00 0.00 H new ATOM 304 N VAL A 20 -0.046 12.081 2.570 1.00 0.00 N ATOM 305 CA VAL A 20 -0.703 10.963 3.235 1.00 0.00 C ATOM 306 C VAL A 20 -0.186 9.628 2.682 1.00 0.00 C ATOM 307 O VAL A 20 0.029 8.679 3.434 1.00 0.00 O ATOM 308 CB VAL A 20 -2.238 11.031 3.085 1.00 0.00 C ATOM 309 CG1 VAL A 20 -2.900 9.823 3.730 1.00 0.00 C ATOM 310 CG2 VAL A 20 -2.774 12.317 3.698 1.00 0.00 C ATOM 0 H VAL A 20 -0.678 12.693 2.054 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.463 11.031 4.296 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.476 11.023 2.021 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.981 9.894 3.611 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.541 8.912 3.251 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.653 9.796 4.791 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.858 12.350 3.584 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.519 12.349 4.757 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.330 13.174 3.192 1.00 0.00 H new ATOM 320 N PHE A 21 0.035 9.573 1.370 1.00 0.00 N ATOM 321 CA PHE A 21 0.543 8.362 0.732 1.00 0.00 C ATOM 322 C PHE A 21 1.875 7.941 1.332 1.00 0.00 C ATOM 323 O PHE A 21 2.056 6.798 1.687 1.00 0.00 O ATOM 324 CB PHE A 21 0.731 8.548 -0.770 1.00 0.00 C ATOM 325 CG PHE A 21 1.060 7.264 -1.471 1.00 0.00 C ATOM 326 CD1 PHE A 21 0.124 6.246 -1.548 1.00 0.00 C ATOM 327 CD2 PHE A 21 2.306 7.067 -2.038 1.00 0.00 C ATOM 328 CE1 PHE A 21 0.425 5.057 -2.178 1.00 0.00 C ATOM 329 CE2 PHE A 21 2.616 5.880 -2.667 1.00 0.00 C ATOM 330 CZ PHE A 21 1.673 4.872 -2.738 1.00 0.00 C ATOM 0 H PHE A 21 -0.129 10.350 0.731 1.00 0.00 H new ATOM 0 HA PHE A 21 -0.204 7.588 0.908 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.179 8.969 -1.197 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.529 9.269 -0.946 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.853 6.385 -1.109 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.045 7.853 -1.987 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.314 4.272 -2.233 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.594 5.738 -3.103 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.912 3.941 -3.231 1.00 0.00 H new ATOM 340 N VAL A 22 2.816 8.868 1.442 1.00 0.00 N ATOM 341 CA VAL A 22 4.125 8.529 2.009 1.00 0.00 C ATOM 342 C VAL A 22 4.007 7.956 3.434 1.00 0.00 C ATOM 343 O VAL A 22 4.530 6.863 3.730 1.00 0.00 O ATOM 344 CB VAL A 22 5.092 9.732 2.036 1.00 0.00 C ATOM 345 CG1 VAL A 22 6.464 9.301 1.556 1.00 0.00 C ATOM 346 CG2 VAL A 22 4.577 10.884 1.192 1.00 0.00 C ATOM 0 H VAL A 22 2.708 9.841 1.155 1.00 0.00 H new ATOM 0 HA VAL A 22 4.534 7.767 1.346 1.00 0.00 H new ATOM 0 HB VAL A 22 5.162 10.084 3.065 1.00 0.00 H new ATOM 0 HG11 VAL A 22 7.142 10.154 1.577 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.848 8.516 2.208 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.390 8.922 0.537 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.285 11.712 1.236 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.466 10.556 0.158 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.611 11.212 1.575 1.00 0.00 H new ATOM 356 N ARG A 23 3.293 8.670 4.309 1.00 0.00 N ATOM 357 CA ARG A 23 3.135 8.226 5.698 1.00 0.00 C ATOM 358 C ARG A 23 2.431 6.862 5.809 1.00 0.00 C ATOM 359 O ARG A 23 2.686 6.110 6.749 1.00 0.00 O ATOM 360 CB ARG A 23 2.421 9.288 6.554 1.00 0.00 C ATOM 361 CG ARG A 23 1.048 9.719 6.053 1.00 0.00 C ATOM 362 CD ARG A 23 -0.075 8.877 6.650 1.00 0.00 C ATOM 363 NE ARG A 23 0.234 8.417 7.999 1.00 0.00 N ATOM 364 CZ ARG A 23 -0.194 7.292 8.502 1.00 0.00 C ATOM 365 NH1 ARG A 23 -1.006 6.535 7.830 1.00 0.00 N ATOM 366 NH2 ARG A 23 0.185 6.934 9.685 1.00 0.00 N ATOM 0 H ARG A 23 2.821 9.546 4.085 1.00 0.00 H new ATOM 0 HA ARG A 23 4.142 8.094 6.093 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.314 8.901 7.567 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.059 10.169 6.615 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.885 10.768 6.302 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.019 9.642 4.966 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.994 9.463 6.670 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.260 8.015 6.008 1.00 0.00 H new ATOM 0 HE ARG A 23 0.821 9.011 8.585 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.315 6.818 6.900 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.335 5.657 8.232 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.816 7.530 10.221 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.147 6.055 10.083 1.00 0.00 H new ATOM 380 N ASN A 24 1.550 6.529 4.865 1.00 0.00 N ATOM 381 CA ASN A 24 0.877 5.231 4.918 1.00 0.00 C ATOM 382 C ASN A 24 1.593 4.181 4.054 1.00 0.00 C ATOM 383 O ASN A 24 1.487 2.990 4.317 1.00 0.00 O ATOM 384 CB ASN A 24 -0.618 5.337 4.562 1.00 0.00 C ATOM 385 CG ASN A 24 -0.923 5.799 3.148 1.00 0.00 C ATOM 386 OD1 ASN A 24 -0.231 5.478 2.198 1.00 0.00 O ATOM 387 ND2 ASN A 24 -1.993 6.552 3.004 1.00 0.00 N ATOM 0 H ASN A 24 1.291 7.121 4.076 1.00 0.00 H new ATOM 0 HA ASN A 24 0.933 4.891 5.952 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.080 4.361 4.714 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.092 6.026 5.261 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.263 6.883 2.078 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.553 6.804 3.819 1.00 0.00 H new ATOM 394 N LEU A 25 2.328 4.635 3.033 1.00 0.00 N ATOM 395 CA LEU A 25 3.089 3.753 2.141 1.00 0.00 C ATOM 396 C LEU A 25 4.007 2.830 2.931 1.00 0.00 C ATOM 397 O LEU A 25 4.216 1.688 2.545 1.00 0.00 O ATOM 398 CB LEU A 25 3.919 4.571 1.147 1.00 0.00 C ATOM 399 CG LEU A 25 4.849 3.758 0.243 1.00 0.00 C ATOM 400 CD1 LEU A 25 4.045 2.906 -0.728 1.00 0.00 C ATOM 401 CD2 LEU A 25 5.797 4.677 -0.510 1.00 0.00 C ATOM 0 H LEU A 25 2.412 5.625 2.802 1.00 0.00 H new ATOM 0 HA LEU A 25 2.370 3.145 1.592 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.239 5.145 0.518 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.519 5.289 1.705 1.00 0.00 H new ATOM 0 HG LEU A 25 5.441 3.092 0.871 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.725 2.336 -1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.409 2.220 -0.169 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.424 3.551 -1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.451 4.082 -1.148 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.221 5.369 -1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.400 5.241 0.202 1.00 0.00 H new ATOM 413 N ASN A 26 4.589 3.338 4.010 1.00 0.00 N ATOM 414 CA ASN A 26 5.448 2.507 4.862 1.00 0.00 C ATOM 415 C ASN A 26 4.722 1.195 5.255 1.00 0.00 C ATOM 416 O ASN A 26 5.188 0.083 4.954 1.00 0.00 O ATOM 417 CB ASN A 26 5.863 3.293 6.108 1.00 0.00 C ATOM 418 CG ASN A 26 6.635 2.449 7.099 1.00 0.00 C ATOM 419 OD1 ASN A 26 7.826 2.212 6.935 1.00 0.00 O ATOM 420 ND2 ASN A 26 5.967 1.998 8.140 1.00 0.00 N ATOM 0 H ASN A 26 4.488 4.305 4.318 1.00 0.00 H new ATOM 0 HA ASN A 26 6.345 2.240 4.304 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.474 4.145 5.809 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.973 3.694 6.593 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.441 1.431 8.843 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.976 2.216 8.243 1.00 0.00 H new ATOM 427 N GLU A 27 3.562 1.332 5.889 1.00 0.00 N ATOM 428 CA GLU A 27 2.762 0.181 6.305 1.00 0.00 C ATOM 429 C GLU A 27 2.114 -0.483 5.084 1.00 0.00 C ATOM 430 O GLU A 27 2.066 -1.707 4.975 1.00 0.00 O ATOM 431 CB GLU A 27 1.686 0.637 7.298 1.00 0.00 C ATOM 432 CG GLU A 27 0.815 -0.482 7.848 1.00 0.00 C ATOM 433 CD GLU A 27 -0.194 0.015 8.867 1.00 0.00 C ATOM 434 OE1 GLU A 27 -0.547 1.215 8.835 1.00 0.00 O ATOM 435 OE2 GLU A 27 -0.636 -0.788 9.717 1.00 0.00 O ATOM 0 H GLU A 27 3.151 2.234 6.128 1.00 0.00 H new ATOM 0 HA GLU A 27 3.409 -0.549 6.791 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.172 1.144 8.132 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.046 1.370 6.808 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.288 -0.966 7.026 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.450 -1.239 8.309 1.00 0.00 H new ATOM 442 N LEU A 28 1.644 0.349 4.163 1.00 0.00 N ATOM 443 CA LEU A 28 1.002 -0.106 2.931 1.00 0.00 C ATOM 444 C LEU A 28 1.912 -1.045 2.121 1.00 0.00 C ATOM 445 O LEU A 28 1.481 -2.104 1.661 1.00 0.00 O ATOM 446 CB LEU A 28 0.612 1.110 2.080 1.00 0.00 C ATOM 447 CG LEU A 28 -0.889 1.404 1.994 1.00 0.00 C ATOM 448 CD1 LEU A 28 -1.152 2.546 1.027 1.00 0.00 C ATOM 449 CD2 LEU A 28 -1.660 0.165 1.573 1.00 0.00 C ATOM 0 H LEU A 28 1.697 1.364 4.248 1.00 0.00 H new ATOM 0 HA LEU A 28 0.111 -0.672 3.204 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.114 1.989 2.484 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.993 0.961 1.070 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.234 1.700 2.985 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.223 2.742 0.978 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.635 3.441 1.372 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.787 2.275 0.036 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.723 0.399 1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.311 -0.166 0.595 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.500 -0.629 2.303 1.00 0.00 H new ATOM 461 N GLU A 29 3.171 -0.653 1.957 1.00 0.00 N ATOM 462 CA GLU A 29 4.143 -1.455 1.215 1.00 0.00 C ATOM 463 C GLU A 29 4.433 -2.772 1.937 1.00 0.00 C ATOM 464 O GLU A 29 4.572 -3.818 1.299 1.00 0.00 O ATOM 465 CB GLU A 29 5.440 -0.669 1.013 1.00 0.00 C ATOM 466 CG GLU A 29 6.426 -1.341 0.070 1.00 0.00 C ATOM 467 CD GLU A 29 7.568 -0.428 -0.324 1.00 0.00 C ATOM 468 OE1 GLU A 29 8.304 0.031 0.573 1.00 0.00 O ATOM 469 OE2 GLU A 29 7.740 -0.173 -1.532 1.00 0.00 O ATOM 0 H GLU A 29 3.546 0.220 2.329 1.00 0.00 H new ATOM 0 HA GLU A 29 3.714 -1.686 0.240 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.197 0.320 0.625 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.920 -0.523 1.981 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.828 -2.235 0.547 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.900 -1.668 -0.827 1.00 0.00 H new ATOM 476 N ALA A 30 4.508 -2.724 3.269 1.00 0.00 N ATOM 477 CA ALA A 30 4.756 -3.928 4.051 1.00 0.00 C ATOM 478 C ALA A 30 3.606 -4.913 3.863 1.00 0.00 C ATOM 479 O ALA A 30 3.812 -6.118 3.712 1.00 0.00 O ATOM 480 CB ALA A 30 4.928 -3.583 5.521 1.00 0.00 C ATOM 0 H ALA A 30 4.401 -1.872 3.820 1.00 0.00 H new ATOM 0 HA ALA A 30 5.678 -4.392 3.701 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.112 -4.495 6.090 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.773 -2.905 5.639 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.022 -3.102 5.890 1.00 0.00 H new ATOM 486 N LEU A 31 2.389 -4.380 3.846 1.00 0.00 N ATOM 487 CA LEU A 31 1.201 -5.198 3.660 1.00 0.00 C ATOM 488 C LEU A 31 1.172 -5.823 2.260 1.00 0.00 C ATOM 489 O LEU A 31 0.835 -6.995 2.102 1.00 0.00 O ATOM 490 CB LEU A 31 -0.066 -4.371 3.886 1.00 0.00 C ATOM 491 CG LEU A 31 -0.178 -3.712 5.261 1.00 0.00 C ATOM 492 CD1 LEU A 31 -1.385 -2.793 5.310 1.00 0.00 C ATOM 493 CD2 LEU A 31 -0.264 -4.763 6.357 1.00 0.00 C ATOM 0 H LEU A 31 2.202 -3.384 3.959 1.00 0.00 H new ATOM 0 HA LEU A 31 1.236 -6.001 4.396 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.114 -3.594 3.124 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.932 -5.016 3.738 1.00 0.00 H new ATOM 0 HG LEU A 31 0.719 -3.117 5.430 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.451 -2.331 6.295 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.282 -2.017 4.552 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.290 -3.370 5.118 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.343 -4.272 7.327 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.142 -5.388 6.194 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.632 -5.384 6.337 1.00 0.00 H new ATOM 505 N ALA A 32 1.534 -5.034 1.249 1.00 0.00 N ATOM 506 CA ALA A 32 1.561 -5.512 -0.138 1.00 0.00 C ATOM 507 C ALA A 32 2.479 -6.726 -0.294 1.00 0.00 C ATOM 508 O ALA A 32 2.095 -7.740 -0.876 1.00 0.00 O ATOM 509 CB ALA A 32 2.013 -4.397 -1.070 1.00 0.00 C ATOM 0 H ALA A 32 1.813 -4.060 1.362 1.00 0.00 H new ATOM 0 HA ALA A 32 0.549 -5.817 -0.404 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.029 -4.764 -2.096 1.00 0.00 H new ATOM 0 HB2 ALA A 32 1.321 -3.558 -0.996 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.013 -4.069 -0.787 1.00 0.00 H new ATOM 515 N VAL A 33 3.690 -6.618 0.247 1.00 0.00 N ATOM 516 CA VAL A 33 4.667 -7.705 0.179 1.00 0.00 C ATOM 517 C VAL A 33 4.175 -8.946 0.940 1.00 0.00 C ATOM 518 O VAL A 33 4.400 -10.083 0.519 1.00 0.00 O ATOM 519 CB VAL A 33 6.032 -7.255 0.745 1.00 0.00 C ATOM 520 CG1 VAL A 33 7.048 -8.384 0.686 1.00 0.00 C ATOM 521 CG2 VAL A 33 6.545 -6.037 -0.008 1.00 0.00 C ATOM 0 H VAL A 33 4.020 -5.787 0.739 1.00 0.00 H new ATOM 0 HA VAL A 33 4.788 -7.967 -0.872 1.00 0.00 H new ATOM 0 HB VAL A 33 5.890 -6.984 1.791 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.999 -8.039 1.091 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.688 -9.228 1.274 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.186 -8.696 -0.349 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.507 -5.733 0.404 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.663 -6.285 -1.063 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.832 -5.219 0.095 1.00 0.00 H new ATOM 531 N ARG A 34 3.494 -8.721 2.060 1.00 0.00 N ATOM 532 CA ARG A 34 2.956 -9.816 2.868 1.00 0.00 C ATOM 533 C ARG A 34 1.773 -10.513 2.169 1.00 0.00 C ATOM 534 O ARG A 34 1.610 -11.728 2.274 1.00 0.00 O ATOM 535 CB ARG A 34 2.525 -9.291 4.240 1.00 0.00 C ATOM 536 CG ARG A 34 3.648 -9.285 5.267 1.00 0.00 C ATOM 537 CD ARG A 34 3.601 -8.052 6.160 1.00 0.00 C ATOM 538 NE ARG A 34 2.377 -7.977 6.951 1.00 0.00 N ATOM 539 CZ ARG A 34 2.307 -7.441 8.140 1.00 0.00 C ATOM 540 NH1 ARG A 34 3.371 -6.968 8.714 1.00 0.00 N ATOM 541 NH2 ARG A 34 1.169 -7.390 8.754 1.00 0.00 N ATOM 0 H ARG A 34 3.300 -7.791 2.431 1.00 0.00 H new ATOM 0 HA ARG A 34 3.746 -10.556 2.995 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.140 -8.277 4.128 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.705 -9.904 4.614 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.580 -10.181 5.883 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.609 -9.324 4.753 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.461 -8.060 6.829 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.685 -7.158 5.543 1.00 0.00 H new ATOM 0 HE ARG A 34 1.524 -8.367 6.551 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.271 -7.013 8.236 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.307 -6.551 9.643 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.332 -7.767 8.309 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.109 -6.972 9.683 1.00 0.00 H new ATOM 555 N LEU A 35 0.953 -9.738 1.463 1.00 0.00 N ATOM 556 CA LEU A 35 -0.205 -10.283 0.743 1.00 0.00 C ATOM 557 C LEU A 35 0.203 -11.108 -0.491 1.00 0.00 C ATOM 558 O LEU A 35 -0.209 -12.261 -0.639 1.00 0.00 O ATOM 559 CB LEU A 35 -1.146 -9.153 0.320 1.00 0.00 C ATOM 560 CG LEU A 35 -1.890 -8.468 1.467 1.00 0.00 C ATOM 561 CD1 LEU A 35 -2.705 -7.296 0.946 1.00 0.00 C ATOM 562 CD2 LEU A 35 -2.784 -9.464 2.191 1.00 0.00 C ATOM 0 H LEU A 35 1.066 -8.728 1.372 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.718 -10.955 1.431 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.568 -8.402 -0.218 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.879 -9.554 -0.380 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.156 -8.087 2.177 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -3.228 -6.820 1.775 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.041 -6.573 0.473 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.431 -7.654 0.216 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -3.306 -8.960 3.004 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.512 -9.875 1.492 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -2.175 -10.272 2.596 1.00 0.00 H new ATOM 574 N GLY A 36 0.995 -10.515 -1.382 1.00 0.00 N ATOM 575 CA GLY A 36 1.423 -11.228 -2.582 1.00 0.00 C ATOM 576 C GLY A 36 2.095 -10.331 -3.617 1.00 0.00 C ATOM 577 O GLY A 36 2.261 -9.129 -3.401 1.00 0.00 O ATOM 0 H GLY A 36 1.347 -9.561 -1.299 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.114 -12.021 -2.297 1.00 0.00 H new ATOM 0 HA3 GLY A 36 0.557 -11.709 -3.037 1.00 0.00 H new ATOM 581 N LYS A 37 2.477 -10.911 -4.751 1.00 0.00 N ATOM 582 CA LYS A 37 3.142 -10.155 -5.814 1.00 0.00 C ATOM 583 C LYS A 37 2.155 -9.269 -6.586 1.00 0.00 C ATOM 584 O LYS A 37 2.465 -8.125 -6.912 1.00 0.00 O ATOM 585 CB LYS A 37 3.855 -11.105 -6.781 1.00 0.00 C ATOM 586 CG LYS A 37 4.893 -10.414 -7.653 1.00 0.00 C ATOM 587 CD LYS A 37 5.511 -11.377 -8.654 1.00 0.00 C ATOM 588 CE LYS A 37 6.699 -10.755 -9.372 1.00 0.00 C ATOM 589 NZ LYS A 37 7.855 -10.542 -8.458 1.00 0.00 N ATOM 0 H LYS A 37 2.339 -11.900 -4.960 1.00 0.00 H new ATOM 0 HA LYS A 37 3.877 -9.505 -5.339 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.340 -11.896 -6.209 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.114 -11.583 -7.421 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.428 -9.584 -8.185 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.675 -9.991 -7.023 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.831 -12.283 -8.138 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.759 -11.675 -9.385 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.003 -11.400 -10.196 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.401 -9.801 -9.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.709 -10.344 -9.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.658 -9.736 -7.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.007 -11.397 -7.886 1.00 0.00 H new ATOM 603 N SER A 38 0.967 -9.797 -6.872 1.00 0.00 N ATOM 604 CA SER A 38 -0.060 -9.036 -7.598 1.00 0.00 C ATOM 605 C SER A 38 -0.437 -7.757 -6.843 1.00 0.00 C ATOM 606 O SER A 38 -0.532 -6.680 -7.432 1.00 0.00 O ATOM 607 CB SER A 38 -1.309 -9.892 -7.831 1.00 0.00 C ATOM 608 OG SER A 38 -2.373 -9.122 -8.373 1.00 0.00 O ATOM 0 H SER A 38 0.688 -10.744 -6.616 1.00 0.00 H new ATOM 0 HA SER A 38 0.360 -8.756 -8.564 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.069 -10.711 -8.509 1.00 0.00 H new ATOM 0 HB3 SER A 38 -1.625 -10.340 -6.889 1.00 0.00 H new ATOM 0 HG SER A 38 -3.155 -9.696 -8.512 1.00 0.00 H new ATOM 614 N TYR A 39 -0.637 -7.874 -5.531 1.00 0.00 N ATOM 615 CA TYR A 39 -0.974 -6.711 -4.710 1.00 0.00 C ATOM 616 C TYR A 39 0.202 -5.733 -4.636 1.00 0.00 C ATOM 617 O TYR A 39 0.012 -4.528 -4.460 1.00 0.00 O ATOM 618 CB TYR A 39 -1.413 -7.144 -3.312 1.00 0.00 C ATOM 619 CG TYR A 39 -2.902 -7.368 -3.219 1.00 0.00 C ATOM 620 CD1 TYR A 39 -3.775 -6.292 -3.134 1.00 0.00 C ATOM 621 CD2 TYR A 39 -3.439 -8.647 -3.236 1.00 0.00 C ATOM 622 CE1 TYR A 39 -5.140 -6.483 -3.067 1.00 0.00 C ATOM 623 CE2 TYR A 39 -4.803 -8.847 -3.167 1.00 0.00 C ATOM 624 CZ TYR A 39 -5.649 -7.762 -3.085 1.00 0.00 C ATOM 625 OH TYR A 39 -7.012 -7.956 -3.020 1.00 0.00 O ATOM 0 H TYR A 39 -0.573 -8.753 -5.017 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.809 -6.194 -5.182 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.893 -8.062 -3.039 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.117 -6.383 -2.590 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.379 -5.287 -3.120 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.780 -9.500 -3.304 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -5.805 -5.634 -3.001 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -5.206 -9.849 -3.177 1.00 0.00 H new ATOM 0 HH TYR A 39 -7.224 -8.876 -3.281 1.00 0.00 H new ATOM 635 N ARG A 40 1.419 -6.257 -4.777 1.00 0.00 N ATOM 636 CA ARG A 40 2.616 -5.419 -4.774 1.00 0.00 C ATOM 637 C ARG A 40 2.591 -4.494 -5.992 1.00 0.00 C ATOM 638 O ARG A 40 2.968 -3.327 -5.913 1.00 0.00 O ATOM 639 CB ARG A 40 3.877 -6.285 -4.804 1.00 0.00 C ATOM 640 CG ARG A 40 5.065 -5.659 -4.093 1.00 0.00 C ATOM 641 CD ARG A 40 6.303 -5.640 -4.980 1.00 0.00 C ATOM 642 NE ARG A 40 6.540 -4.321 -5.563 1.00 0.00 N ATOM 643 CZ ARG A 40 7.349 -3.434 -5.049 1.00 0.00 C ATOM 644 NH1 ARG A 40 8.070 -3.727 -4.012 1.00 0.00 N ATOM 645 NH2 ARG A 40 7.468 -2.266 -5.598 1.00 0.00 N ATOM 0 H ARG A 40 1.601 -7.254 -4.894 1.00 0.00 H new ATOM 0 HA ARG A 40 2.629 -4.823 -3.862 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.656 -7.249 -4.345 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.148 -6.481 -5.841 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.816 -4.641 -3.794 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.279 -6.216 -3.181 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.173 -5.939 -4.395 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.188 -6.374 -5.778 1.00 0.00 H new ATOM 0 HE ARG A 40 6.045 -4.079 -6.421 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.007 -4.655 -3.593 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.700 -3.030 -3.615 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.929 -2.038 -6.433 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.101 -1.575 -5.195 1.00 0.00 H new ATOM 659 N ILE A 41 2.129 -5.036 -7.120 1.00 0.00 N ATOM 660 CA ILE A 41 2.008 -4.270 -8.361 1.00 0.00 C ATOM 661 C ILE A 41 0.962 -3.158 -8.201 1.00 0.00 C ATOM 662 O ILE A 41 1.134 -2.047 -8.707 1.00 0.00 O ATOM 663 CB ILE A 41 1.611 -5.176 -9.549 1.00 0.00 C ATOM 664 CG1 ILE A 41 2.523 -6.404 -9.611 1.00 0.00 C ATOM 665 CG2 ILE A 41 1.677 -4.400 -10.859 1.00 0.00 C ATOM 666 CD1 ILE A 41 2.013 -7.495 -10.530 1.00 0.00 C ATOM 0 H ILE A 41 1.831 -6.008 -7.199 1.00 0.00 H new ATOM 0 HA ILE A 41 2.983 -3.831 -8.571 1.00 0.00 H new ATOM 0 HB ILE A 41 0.585 -5.512 -9.398 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.513 -6.094 -9.944 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.638 -6.811 -8.607 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.394 -5.054 -11.684 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.991 -3.554 -10.816 1.00 0.00 H new ATOM 0 HG23 ILE A 41 2.693 -4.037 -11.016 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.711 -8.332 -10.523 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.036 -7.834 -10.185 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.925 -7.105 -11.544 1.00 0.00 H new ATOM 678 N GLN A 42 -0.127 -3.469 -7.497 1.00 0.00 N ATOM 679 CA GLN A 42 -1.186 -2.489 -7.238 1.00 0.00 C ATOM 680 C GLN A 42 -0.629 -1.311 -6.436 1.00 0.00 C ATOM 681 O GLN A 42 -0.867 -0.146 -6.757 1.00 0.00 O ATOM 682 CB GLN A 42 -2.339 -3.131 -6.468 1.00 0.00 C ATOM 683 CG GLN A 42 -3.074 -4.213 -7.243 1.00 0.00 C ATOM 684 CD GLN A 42 -4.321 -4.702 -6.528 1.00 0.00 C ATOM 685 OE1 GLN A 42 -5.014 -3.807 -5.848 1.00 0.00 O flip ATOM 686 NE2 GLN A 42 -4.672 -5.875 -6.597 1.00 0.00 N flip ATOM 0 H GLN A 42 -0.300 -4.391 -7.096 1.00 0.00 H new ATOM 0 HA GLN A 42 -1.560 -2.130 -8.197 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -1.951 -3.560 -5.544 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -3.050 -2.355 -6.185 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -3.351 -3.827 -8.224 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -2.402 -5.055 -7.410 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -4.116 -6.543 -7.130 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -5.520 -6.182 -6.121 1.00 0.00 H new ATOM 695 N LEU A 43 0.122 -1.631 -5.388 1.00 0.00 N ATOM 696 CA LEU A 43 0.750 -0.615 -4.554 1.00 0.00 C ATOM 697 C LEU A 43 1.748 0.189 -5.388 1.00 0.00 C ATOM 698 O LEU A 43 1.772 1.413 -5.336 1.00 0.00 O ATOM 699 CB LEU A 43 1.465 -1.269 -3.375 1.00 0.00 C ATOM 700 CG LEU A 43 2.337 -0.327 -2.551 1.00 0.00 C ATOM 701 CD1 LEU A 43 1.589 0.150 -1.317 1.00 0.00 C ATOM 702 CD2 LEU A 43 3.637 -1.012 -2.169 1.00 0.00 C ATOM 0 H LEU A 43 0.311 -2.590 -5.096 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.019 0.054 -4.169 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.719 -1.717 -2.719 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.087 -2.081 -3.751 1.00 0.00 H new ATOM 0 HG LEU A 43 2.577 0.547 -3.157 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.227 0.821 -0.742 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.686 0.680 -1.621 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.317 -0.708 -0.702 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.250 -0.328 -1.581 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.419 -1.902 -1.579 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.177 -1.298 -3.072 1.00 0.00 H new ATOM 714 N ASP A 44 2.569 -0.532 -6.151 1.00 0.00 N ATOM 715 CA ASP A 44 3.563 0.065 -7.043 1.00 0.00 C ATOM 716 C ASP A 44 2.915 1.118 -7.955 1.00 0.00 C ATOM 717 O ASP A 44 3.451 2.213 -8.144 1.00 0.00 O ATOM 718 CB ASP A 44 4.198 -1.041 -7.882 1.00 0.00 C ATOM 719 CG ASP A 44 5.595 -0.703 -8.344 1.00 0.00 C ATOM 720 OD1 ASP A 44 5.763 0.287 -9.084 1.00 0.00 O ATOM 721 OD2 ASP A 44 6.532 -1.437 -7.972 1.00 0.00 O ATOM 0 H ASP A 44 2.563 -1.552 -6.168 1.00 0.00 H new ATOM 0 HA ASP A 44 4.328 0.564 -6.448 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.227 -1.961 -7.298 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.571 -1.235 -8.752 1.00 0.00 H new ATOM 726 N GLN A 45 1.756 0.771 -8.514 1.00 0.00 N ATOM 727 CA GLN A 45 1.004 1.681 -9.376 1.00 0.00 C ATOM 728 C GLN A 45 0.648 2.964 -8.615 1.00 0.00 C ATOM 729 O GLN A 45 0.741 4.070 -9.149 1.00 0.00 O ATOM 730 CB GLN A 45 -0.267 0.990 -9.873 1.00 0.00 C ATOM 731 CG GLN A 45 -1.046 1.785 -10.906 1.00 0.00 C ATOM 732 CD GLN A 45 -2.131 0.959 -11.566 1.00 0.00 C ATOM 733 OE1 GLN A 45 -2.005 -0.252 -11.703 1.00 0.00 O ATOM 734 NE2 GLN A 45 -3.200 1.601 -11.987 1.00 0.00 N ATOM 0 H GLN A 45 1.316 -0.140 -8.384 1.00 0.00 H new ATOM 0 HA GLN A 45 1.622 1.949 -10.233 1.00 0.00 H new ATOM 0 HB2 GLN A 45 0.002 0.025 -10.302 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -0.916 0.791 -9.020 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -1.495 2.656 -10.429 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.361 2.157 -11.668 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.273 2.610 -11.857 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -3.955 1.089 -12.443 1.00 0.00 H new ATOM 743 N ALA A 46 0.244 2.807 -7.358 1.00 0.00 N ATOM 744 CA ALA A 46 -0.094 3.948 -6.510 1.00 0.00 C ATOM 745 C ALA A 46 1.149 4.811 -6.233 1.00 0.00 C ATOM 746 O ALA A 46 1.073 6.040 -6.244 1.00 0.00 O ATOM 747 CB ALA A 46 -0.721 3.473 -5.209 1.00 0.00 C ATOM 0 H ALA A 46 0.142 1.900 -6.903 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.821 4.565 -7.038 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -0.967 4.334 -4.588 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.629 2.911 -5.427 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.017 2.833 -4.678 1.00 0.00 H new ATOM 753 N LYS A 47 2.295 4.162 -5.990 1.00 0.00 N ATOM 754 CA LYS A 47 3.552 4.883 -5.745 1.00 0.00 C ATOM 755 C LYS A 47 3.936 5.716 -6.969 1.00 0.00 C ATOM 756 O LYS A 47 4.423 6.838 -6.846 1.00 0.00 O ATOM 757 CB LYS A 47 4.707 3.922 -5.431 1.00 0.00 C ATOM 758 CG LYS A 47 4.300 2.638 -4.727 1.00 0.00 C ATOM 759 CD LYS A 47 5.509 1.778 -4.399 1.00 0.00 C ATOM 760 CE LYS A 47 6.515 2.538 -3.554 1.00 0.00 C ATOM 761 NZ LYS A 47 7.769 1.769 -3.350 1.00 0.00 N ATOM 0 H LYS A 47 2.379 3.146 -5.958 1.00 0.00 H new ATOM 0 HA LYS A 47 3.385 5.529 -4.884 1.00 0.00 H new ATOM 0 HB2 LYS A 47 5.209 3.664 -6.364 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.436 4.444 -4.810 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.763 2.879 -3.809 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.613 2.076 -5.360 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.187 0.883 -3.867 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.984 1.447 -5.323 1.00 0.00 H new ATOM 0 HE2 LYS A 47 6.747 3.488 -4.035 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.072 2.771 -2.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.446 2.346 -2.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.560 0.897 -2.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 8.180 1.525 -4.273 1.00 0.00 H new ATOM 775 N GLU A 48 3.695 5.154 -8.150 1.00 0.00 N ATOM 776 CA GLU A 48 4.002 5.819 -9.410 1.00 0.00 C ATOM 777 C GLU A 48 3.080 7.021 -9.606 1.00 0.00 C ATOM 778 O GLU A 48 3.496 8.073 -10.081 1.00 0.00 O ATOM 779 CB GLU A 48 3.831 4.828 -10.563 1.00 0.00 C ATOM 780 CG GLU A 48 4.764 5.068 -11.738 1.00 0.00 C ATOM 781 CD GLU A 48 4.364 6.261 -12.580 1.00 0.00 C ATOM 782 OE1 GLU A 48 3.250 6.251 -13.143 1.00 0.00 O ATOM 783 OE2 GLU A 48 5.164 7.211 -12.691 1.00 0.00 O ATOM 0 H GLU A 48 3.283 4.228 -8.259 1.00 0.00 H new ATOM 0 HA GLU A 48 5.033 6.172 -9.391 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.993 3.818 -10.186 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.801 4.874 -10.917 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.777 5.217 -11.365 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.784 4.178 -12.366 1.00 0.00 H new ATOM 790 N LYS A 49 1.824 6.845 -9.220 1.00 0.00 N ATOM 791 CA LYS A 49 0.818 7.899 -9.324 1.00 0.00 C ATOM 792 C LYS A 49 1.237 9.165 -8.556 1.00 0.00 C ATOM 793 O LYS A 49 0.989 10.287 -9.000 1.00 0.00 O ATOM 794 CB LYS A 49 -0.518 7.387 -8.783 1.00 0.00 C ATOM 795 CG LYS A 49 -1.672 8.355 -8.968 1.00 0.00 C ATOM 796 CD LYS A 49 -2.799 8.065 -7.991 1.00 0.00 C ATOM 797 CE LYS A 49 -4.030 8.901 -8.293 1.00 0.00 C ATOM 798 NZ LYS A 49 -3.900 10.292 -7.783 1.00 0.00 N ATOM 0 H LYS A 49 1.472 5.972 -8.827 1.00 0.00 H new ATOM 0 HA LYS A 49 0.718 8.165 -10.376 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.763 6.448 -9.279 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.408 7.168 -7.721 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.319 9.376 -8.826 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -2.047 8.286 -9.989 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.057 7.007 -8.036 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.461 8.268 -6.975 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.197 8.924 -9.370 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.906 8.431 -7.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.762 10.827 -8.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.767 10.273 -6.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.080 10.750 -8.229 1.00 0.00 H new ATOM 812 N TRP A 50 1.866 8.975 -7.402 1.00 0.00 N ATOM 813 CA TRP A 50 2.317 10.090 -6.574 1.00 0.00 C ATOM 814 C TRP A 50 3.823 10.353 -6.723 1.00 0.00 C ATOM 815 O TRP A 50 4.367 11.260 -6.089 1.00 0.00 O ATOM 816 CB TRP A 50 2.001 9.797 -5.111 1.00 0.00 C ATOM 817 CG TRP A 50 0.557 9.947 -4.764 1.00 0.00 C ATOM 818 CD1 TRP A 50 -0.224 9.035 -4.126 1.00 0.00 C ATOM 819 CD2 TRP A 50 -0.279 11.078 -5.034 1.00 0.00 C ATOM 820 NE1 TRP A 50 -1.490 9.529 -3.969 1.00 0.00 N ATOM 821 CE2 TRP A 50 -1.553 10.780 -4.523 1.00 0.00 C ATOM 822 CE3 TRP A 50 -0.073 12.313 -5.654 1.00 0.00 C ATOM 823 CZ2 TRP A 50 -2.618 11.672 -4.612 1.00 0.00 C ATOM 824 CZ3 TRP A 50 -1.131 13.196 -5.744 1.00 0.00 C ATOM 825 CH2 TRP A 50 -2.389 12.872 -5.225 1.00 0.00 C ATOM 0 H TRP A 50 2.077 8.055 -7.016 1.00 0.00 H new ATOM 0 HA TRP A 50 1.789 10.982 -6.910 1.00 0.00 H new ATOM 0 HB2 TRP A 50 2.317 8.780 -4.877 1.00 0.00 H new ATOM 0 HB3 TRP A 50 2.588 10.466 -4.481 1.00 0.00 H new ATOM 0 HD1 TRP A 50 0.107 8.063 -3.792 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.263 9.044 -3.513 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.896 12.572 -6.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -3.590 11.425 -4.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.985 14.153 -6.223 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -3.196 13.585 -5.310 1.00 0.00 H new