USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 305 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -130:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -52:sc= 0.458 USER MOD Single : A 28 TYR OH : rot 4:sc= 0.62 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 60:sc= -1.29! USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N VAL A 6 -2.276 -13.164 -0.569 1.00 0.00 N ATOM 76 CA VAL A 6 -1.497 -12.136 0.153 1.00 0.00 C ATOM 77 C VAL A 6 -1.582 -10.781 -0.553 1.00 0.00 C ATOM 78 O VAL A 6 -1.763 -9.754 0.100 1.00 0.00 O ATOM 79 CB VAL A 6 -0.017 -12.540 0.379 1.00 0.00 C ATOM 80 CG1 VAL A 6 0.984 -12.077 -0.696 1.00 0.00 C ATOM 81 CG2 VAL A 6 0.458 -11.998 1.728 1.00 0.00 C ATOM 0 HA VAL A 6 -1.953 -12.050 1.139 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.024 -13.629 0.333 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.985 -12.417 -0.432 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.701 -12.497 -1.661 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.975 -10.989 -0.757 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.498 -12.281 1.888 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.373 -10.911 1.734 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.158 -12.415 2.525 1.00 0.00 H new ATOM 91 N LYS A 7 -1.530 -10.783 -1.893 1.00 0.00 N ATOM 92 CA LYS A 7 -1.599 -9.574 -2.711 1.00 0.00 C ATOM 93 C LYS A 7 -2.932 -8.846 -2.477 1.00 0.00 C ATOM 94 O LYS A 7 -2.930 -7.668 -2.140 1.00 0.00 O ATOM 95 CB LYS A 7 -1.400 -9.931 -4.199 1.00 0.00 C ATOM 96 CG LYS A 7 -0.973 -8.721 -5.041 1.00 0.00 C ATOM 97 CD LYS A 7 -1.244 -8.914 -6.547 1.00 0.00 C ATOM 98 CE LYS A 7 -0.092 -8.434 -7.441 1.00 0.00 C ATOM 99 NZ LYS A 7 0.896 -9.507 -7.696 1.00 0.00 N ATOM 0 H LYS A 7 -1.438 -11.638 -2.442 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.797 -8.896 -2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.646 -10.713 -4.284 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.328 -10.339 -4.599 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.504 -7.836 -4.692 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.090 -8.536 -4.889 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.430 -9.970 -6.743 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.152 -8.375 -6.817 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.493 -8.078 -8.390 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.406 -7.588 -6.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.657 -9.141 -8.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.299 -9.830 -6.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.427 -10.305 -8.171 1.00 0.00 H new ATOM 113 N ASP A 8 -4.064 -9.557 -2.583 1.00 0.00 N ATOM 114 CA ASP A 8 -5.426 -9.037 -2.350 1.00 0.00 C ATOM 115 C ASP A 8 -5.615 -8.420 -0.952 1.00 0.00 C ATOM 116 O ASP A 8 -6.192 -7.339 -0.814 1.00 0.00 O ATOM 117 CB ASP A 8 -6.428 -10.181 -2.597 1.00 0.00 C ATOM 118 CG ASP A 8 -7.889 -9.696 -2.677 1.00 0.00 C ATOM 119 OD1 ASP A 8 -8.351 -9.349 -3.792 1.00 0.00 O ATOM 120 OD2 ASP A 8 -8.582 -9.678 -1.632 1.00 0.00 O ATOM 0 H ASP A 8 -4.060 -10.544 -2.842 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.602 -8.217 -3.047 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.169 -10.690 -3.526 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.338 -10.915 -1.796 1.00 0.00 H new ATOM 125 N MET A 9 -5.075 -9.083 0.073 1.00 0.00 N ATOM 126 CA MET A 9 -5.109 -8.564 1.448 1.00 0.00 C ATOM 127 C MET A 9 -4.283 -7.270 1.629 1.00 0.00 C ATOM 128 O MET A 9 -4.774 -6.301 2.216 1.00 0.00 O ATOM 129 CB MET A 9 -4.704 -9.650 2.453 1.00 0.00 C ATOM 130 CG MET A 9 -5.061 -9.194 3.873 1.00 0.00 C ATOM 131 SD MET A 9 -5.149 -10.516 5.110 1.00 0.00 S ATOM 132 CE MET A 9 -6.749 -10.102 5.857 1.00 0.00 C ATOM 0 H MET A 9 -4.607 -9.984 -0.021 1.00 0.00 H new ATOM 0 HA MET A 9 -6.142 -8.283 1.653 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.215 -10.584 2.221 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.634 -9.846 2.381 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.322 -8.462 4.199 1.00 0.00 H new ATOM 0 HG3 MET A 9 -6.023 -8.683 3.842 1.00 0.00 H new ATOM 0 HE1 MET A 9 -6.976 -10.815 6.649 1.00 0.00 H new ATOM 0 HE2 MET A 9 -6.706 -9.096 6.275 1.00 0.00 H new ATOM 0 HE3 MET A 9 -7.528 -10.145 5.096 1.00 0.00 H new ATOM 142 N GLU A 10 -3.060 -7.206 1.087 1.00 0.00 N ATOM 143 CA GLU A 10 -2.249 -5.969 1.021 1.00 0.00 C ATOM 144 C GLU A 10 -2.914 -4.858 0.203 1.00 0.00 C ATOM 145 O GLU A 10 -2.866 -3.705 0.621 1.00 0.00 O ATOM 146 CB GLU A 10 -0.841 -6.257 0.475 1.00 0.00 C ATOM 147 CG GLU A 10 0.187 -6.436 1.599 1.00 0.00 C ATOM 148 CD GLU A 10 1.291 -7.417 1.220 1.00 0.00 C ATOM 149 OE1 GLU A 10 2.295 -7.012 0.594 1.00 0.00 O ATOM 150 OE2 GLU A 10 1.176 -8.602 1.593 1.00 0.00 O ATOM 0 H GLU A 10 -2.595 -8.016 0.676 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.169 -5.608 2.046 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.868 -7.158 -0.138 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.530 -5.438 -0.174 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.630 -5.470 1.841 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.318 -6.790 2.498 1.00 0.00 H new ATOM 157 N ILE A 11 -3.608 -5.171 -0.893 1.00 0.00 N ATOM 158 CA ILE A 11 -4.384 -4.206 -1.691 1.00 0.00 C ATOM 159 C ILE A 11 -5.507 -3.543 -0.860 1.00 0.00 C ATOM 160 O ILE A 11 -5.666 -2.321 -0.877 1.00 0.00 O ATOM 161 CB ILE A 11 -4.934 -4.910 -2.953 1.00 0.00 C ATOM 162 CG1 ILE A 11 -3.780 -5.212 -3.933 1.00 0.00 C ATOM 163 CG2 ILE A 11 -6.024 -4.072 -3.650 1.00 0.00 C ATOM 164 CD1 ILE A 11 -4.105 -6.348 -4.916 1.00 0.00 C ATOM 0 H ILE A 11 -3.650 -6.121 -1.262 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.724 -3.396 -2.003 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.395 -5.846 -2.638 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.544 -4.309 -4.496 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.888 -5.476 -3.364 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.383 -4.603 -4.532 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.853 -3.909 -2.962 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.607 -3.111 -3.950 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.254 -6.511 -5.577 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.313 -7.262 -4.360 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.979 -6.077 -5.509 1.00 0.00 H new ATOM 176 N ALA A 12 -6.263 -4.334 -0.094 1.00 0.00 N ATOM 177 CA ALA A 12 -7.266 -3.817 0.851 1.00 0.00 C ATOM 178 C ALA A 12 -6.668 -2.817 1.877 1.00 0.00 C ATOM 179 O ALA A 12 -7.279 -1.799 2.221 1.00 0.00 O ATOM 180 CB ALA A 12 -7.955 -4.991 1.554 1.00 0.00 C ATOM 0 H ALA A 12 -6.200 -5.352 -0.109 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.003 -3.252 0.280 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.698 -4.610 2.254 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.445 -5.622 0.813 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.213 -5.577 2.096 1.00 0.00 H new ATOM 186 N ARG A 13 -5.426 -3.054 2.310 1.00 0.00 N ATOM 187 CA ARG A 13 -4.651 -2.113 3.123 1.00 0.00 C ATOM 188 C ARG A 13 -4.351 -0.767 2.417 1.00 0.00 C ATOM 189 O ARG A 13 -4.305 0.275 3.074 1.00 0.00 O ATOM 190 CB ARG A 13 -3.355 -2.806 3.593 1.00 0.00 C ATOM 191 CG ARG A 13 -3.278 -3.104 5.099 1.00 0.00 C ATOM 192 CD ARG A 13 -3.612 -1.932 6.038 1.00 0.00 C ATOM 193 NE ARG A 13 -5.002 -1.975 6.527 1.00 0.00 N ATOM 194 CZ ARG A 13 -5.520 -1.205 7.470 1.00 0.00 C ATOM 195 NH1 ARG A 13 -4.825 -0.277 8.073 1.00 0.00 N ATOM 196 NH2 ARG A 13 -6.764 -1.359 7.831 1.00 0.00 N ATOM 0 H ARG A 13 -4.924 -3.917 2.102 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.265 -1.842 3.982 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.246 -3.744 3.048 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.507 -2.178 3.320 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.958 -3.926 5.321 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.271 -3.452 5.329 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.931 -1.948 6.889 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.445 -0.992 5.513 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.622 -2.662 6.099 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.848 -0.127 7.821 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.259 0.297 8.796 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.339 -2.074 7.386 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.161 -0.764 8.558 1.00 0.00 H new ATOM 210 N LEU A 14 -4.212 -0.748 1.088 1.00 0.00 N ATOM 211 CA LEU A 14 -4.045 0.482 0.295 1.00 0.00 C ATOM 212 C LEU A 14 -5.316 1.328 0.277 1.00 0.00 C ATOM 213 O LEU A 14 -5.250 2.544 0.401 1.00 0.00 O ATOM 214 CB LEU A 14 -3.671 0.197 -1.169 1.00 0.00 C ATOM 215 CG LEU A 14 -2.712 -0.964 -1.399 1.00 0.00 C ATOM 216 CD1 LEU A 14 -2.594 -1.195 -2.900 1.00 0.00 C ATOM 217 CD2 LEU A 14 -1.361 -0.777 -0.731 1.00 0.00 C ATOM 0 H LEU A 14 -4.212 -1.596 0.521 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.234 1.020 0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.587 0.001 -1.726 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.227 1.098 -1.592 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.121 -1.854 -0.921 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.911 -2.023 -3.088 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.575 -1.434 -3.310 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.211 -0.293 -3.378 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.730 -1.642 -0.937 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.883 0.122 -1.121 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.498 -0.677 0.346 1.00 0.00 H new ATOM 229 N MET A 15 -6.478 0.687 0.123 1.00 0.00 N ATOM 230 CA MET A 15 -7.785 1.340 0.269 1.00 0.00 C ATOM 231 C MET A 15 -7.962 2.048 1.627 1.00 0.00 C ATOM 232 O MET A 15 -8.607 3.097 1.682 1.00 0.00 O ATOM 233 CB MET A 15 -8.906 0.314 0.038 1.00 0.00 C ATOM 234 CG MET A 15 -9.428 0.338 -1.401 1.00 0.00 C ATOM 235 SD MET A 15 -10.529 1.746 -1.737 1.00 0.00 S ATOM 236 CE MET A 15 -11.667 1.003 -2.935 1.00 0.00 C ATOM 0 H MET A 15 -6.540 -0.305 -0.108 1.00 0.00 H new ATOM 0 HA MET A 15 -7.840 2.123 -0.488 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.536 -0.684 0.271 1.00 0.00 H new ATOM 0 HB3 MET A 15 -9.728 0.517 0.724 1.00 0.00 H new ATOM 0 HG2 MET A 15 -8.582 0.374 -2.087 1.00 0.00 H new ATOM 0 HG3 MET A 15 -9.963 -0.590 -1.603 1.00 0.00 H new ATOM 0 HE1 MET A 15 -12.407 1.743 -3.241 1.00 0.00 H new ATOM 0 HE2 MET A 15 -11.108 0.667 -3.808 1.00 0.00 H new ATOM 0 HE3 MET A 15 -12.172 0.152 -2.478 1.00 0.00 H new ATOM 246 N SER A 16 -7.355 1.539 2.708 1.00 0.00 N ATOM 247 CA SER A 16 -7.287 2.280 3.982 1.00 0.00 C ATOM 248 C SER A 16 -6.440 3.570 3.894 1.00 0.00 C ATOM 249 O SER A 16 -6.938 4.643 4.248 1.00 0.00 O ATOM 250 CB SER A 16 -6.799 1.374 5.121 1.00 0.00 C ATOM 251 OG SER A 16 -7.877 0.599 5.624 1.00 0.00 O ATOM 0 H SER A 16 -6.906 0.623 2.730 1.00 0.00 H new ATOM 0 HA SER A 16 -8.305 2.600 4.204 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.007 0.718 4.760 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.372 1.980 5.920 1.00 0.00 H new ATOM 0 HG SER A 16 -7.906 0.674 6.601 1.00 0.00 H new ATOM 257 N LEU A 17 -5.198 3.516 3.387 1.00 0.00 N ATOM 258 CA LEU A 17 -4.398 4.728 3.113 1.00 0.00 C ATOM 259 C LEU A 17 -5.085 5.733 2.162 1.00 0.00 C ATOM 260 O LEU A 17 -5.023 6.941 2.400 1.00 0.00 O ATOM 261 CB LEU A 17 -3.004 4.332 2.586 1.00 0.00 C ATOM 262 CG LEU A 17 -2.021 4.074 3.744 1.00 0.00 C ATOM 263 CD1 LEU A 17 -1.280 2.757 3.618 1.00 0.00 C ATOM 264 CD2 LEU A 17 -1.017 5.217 3.862 1.00 0.00 C ATOM 0 H LEU A 17 -4.722 2.644 3.157 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.297 5.253 4.063 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.087 3.437 1.970 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.616 5.125 1.946 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.628 4.017 4.648 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.604 2.637 4.465 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.997 1.936 3.607 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.705 2.750 2.692 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.332 5.016 4.685 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.453 5.303 2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.548 6.150 4.052 1.00 0.00 H new ATOM 276 N GLY A 18 -5.760 5.258 1.111 1.00 0.00 N ATOM 277 CA GLY A 18 -6.546 6.063 0.175 1.00 0.00 C ATOM 278 C GLY A 18 -5.936 6.185 -1.228 1.00 0.00 C ATOM 279 O GLY A 18 -5.784 7.313 -1.702 1.00 0.00 O ATOM 0 H GLY A 18 -5.774 4.264 0.881 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.541 5.627 0.088 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -6.671 7.063 0.591 1.00 0.00 H new ATOM 283 N LEU A 19 -5.529 5.104 -1.920 1.00 0.00 N ATOM 284 CA LEU A 19 -5.043 5.111 -3.313 1.00 0.00 C ATOM 285 C LEU A 19 -6.198 4.945 -4.330 1.00 0.00 C ATOM 286 O LEU A 19 -7.295 5.462 -4.113 1.00 0.00 O ATOM 287 CB LEU A 19 -3.906 4.068 -3.419 1.00 0.00 C ATOM 288 CG LEU A 19 -2.628 4.437 -2.632 1.00 0.00 C ATOM 289 CD1 LEU A 19 -1.624 3.281 -2.688 1.00 0.00 C ATOM 290 CD2 LEU A 19 -1.952 5.699 -3.175 1.00 0.00 C ATOM 0 H LEU A 19 -5.530 4.170 -1.511 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.623 6.080 -3.582 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.275 3.108 -3.059 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.646 3.937 -4.469 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.936 4.630 -1.604 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.727 3.551 -2.131 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.071 2.390 -2.247 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.359 3.079 -3.726 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.059 5.915 -2.588 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.672 5.542 -4.217 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.643 6.539 -3.108 1.00 0.00 H new ATOM 302 N SER A 20 -5.958 4.318 -5.480 1.00 0.00 N ATOM 303 CA SER A 20 -6.890 4.168 -6.625 1.00 0.00 C ATOM 304 C SER A 20 -7.611 2.779 -6.610 1.00 0.00 C ATOM 305 O SER A 20 -8.217 2.407 -5.604 1.00 0.00 O ATOM 306 CB SER A 20 -6.090 4.398 -7.934 1.00 0.00 C ATOM 307 OG SER A 20 -5.392 5.632 -7.947 1.00 0.00 O ATOM 0 H SER A 20 -5.059 3.871 -5.660 1.00 0.00 H new ATOM 0 HA SER A 20 -7.685 4.910 -6.552 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.378 3.583 -8.066 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.774 4.365 -8.782 1.00 0.00 H new ATOM 0 HG SER A 20 -4.905 5.723 -8.793 1.00 0.00 H new ATOM 313 N ILE A 21 -7.495 1.997 -7.700 1.00 0.00 N ATOM 314 CA ILE A 21 -7.938 0.577 -7.814 1.00 0.00 C ATOM 315 C ILE A 21 -6.851 -0.340 -8.431 1.00 0.00 C ATOM 316 O ILE A 21 -5.909 -0.666 -7.714 1.00 0.00 O ATOM 317 CB ILE A 21 -9.336 0.429 -8.467 1.00 0.00 C ATOM 318 CG1 ILE A 21 -10.436 1.221 -7.721 1.00 0.00 C ATOM 319 CG2 ILE A 21 -9.749 -1.064 -8.491 1.00 0.00 C ATOM 320 CD1 ILE A 21 -11.675 1.489 -8.582 1.00 0.00 C ATOM 0 H ILE A 21 -7.075 2.342 -8.563 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.070 0.214 -6.795 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.250 0.834 -9.475 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -10.733 0.667 -6.830 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -10.024 2.172 -7.382 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -10.732 -1.162 -8.951 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -9.020 -1.634 -9.067 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -9.785 -1.448 -7.471 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.408 2.048 -8.000 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -11.390 2.069 -9.460 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.110 0.541 -8.899 1.00 0.00 H new ATOM 332 N GLU A 22 -6.869 -0.753 -9.714 1.00 0.00 N ATOM 333 CA GLU A 22 -5.853 -1.675 -10.311 1.00 0.00 C ATOM 334 C GLU A 22 -4.476 -1.023 -10.427 1.00 0.00 C ATOM 335 O GLU A 22 -3.443 -1.642 -10.187 1.00 0.00 O ATOM 336 CB GLU A 22 -6.297 -2.117 -11.723 1.00 0.00 C ATOM 337 CG GLU A 22 -6.856 -3.541 -11.794 1.00 0.00 C ATOM 338 CD GLU A 22 -5.781 -4.534 -12.226 1.00 0.00 C ATOM 339 OE1 GLU A 22 -5.487 -4.597 -13.442 1.00 0.00 O ATOM 340 OE2 GLU A 22 -5.263 -5.275 -11.362 1.00 0.00 O ATOM 0 H GLU A 22 -7.587 -0.461 -10.377 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.779 -2.532 -9.642 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.056 -1.423 -12.086 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.445 -2.040 -12.399 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.250 -3.829 -10.819 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -7.688 -3.573 -12.497 1.00 0.00 H new ATOM 347 N GLU A 23 -4.492 0.276 -10.732 1.00 0.00 N ATOM 348 CA GLU A 23 -3.299 1.142 -10.678 1.00 0.00 C ATOM 349 C GLU A 23 -2.708 1.186 -9.269 1.00 0.00 C ATOM 350 O GLU A 23 -1.493 1.156 -9.114 1.00 0.00 O ATOM 351 CB GLU A 23 -3.617 2.567 -11.143 1.00 0.00 C ATOM 352 CG GLU A 23 -2.371 3.381 -11.497 1.00 0.00 C ATOM 353 CD GLU A 23 -1.806 2.964 -12.851 1.00 0.00 C ATOM 354 OE1 GLU A 23 -2.318 3.454 -13.883 1.00 0.00 O ATOM 355 OE2 GLU A 23 -0.842 2.166 -12.887 1.00 0.00 O ATOM 0 H GLU A 23 -5.337 0.766 -11.026 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.564 0.708 -11.357 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.271 2.520 -12.014 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.169 3.083 -10.357 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.620 4.442 -11.515 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.613 3.244 -10.726 1.00 0.00 H new ATOM 362 N ALA A 24 -3.559 1.173 -8.238 1.00 0.00 N ATOM 363 CA ALA A 24 -3.111 1.069 -6.849 1.00 0.00 C ATOM 364 C ALA A 24 -2.388 -0.251 -6.585 1.00 0.00 C ATOM 365 O ALA A 24 -1.333 -0.225 -5.968 1.00 0.00 O ATOM 366 CB ALA A 24 -4.268 1.211 -5.859 1.00 0.00 C ATOM 0 H ALA A 24 -4.572 1.234 -8.343 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.416 1.894 -6.697 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.888 1.127 -4.841 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.742 2.184 -5.990 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.000 0.423 -6.039 1.00 0.00 H new ATOM 372 N THR A 25 -2.905 -1.383 -7.069 1.00 0.00 N ATOM 373 CA THR A 25 -2.288 -2.697 -6.821 1.00 0.00 C ATOM 374 C THR A 25 -0.874 -2.800 -7.415 1.00 0.00 C ATOM 375 O THR A 25 0.088 -3.142 -6.721 1.00 0.00 O ATOM 376 CB THR A 25 -3.153 -3.885 -7.296 1.00 0.00 C ATOM 377 OG1 THR A 25 -3.012 -4.194 -8.660 1.00 0.00 O ATOM 378 CG2 THR A 25 -4.646 -3.691 -7.037 1.00 0.00 C ATOM 0 H THR A 25 -3.752 -1.420 -7.637 1.00 0.00 H new ATOM 0 HA THR A 25 -2.214 -2.767 -5.736 1.00 0.00 H new ATOM 0 HB THR A 25 -2.767 -4.709 -6.695 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.147 -3.384 -9.195 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.194 -4.563 -7.395 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.817 -3.569 -5.967 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.994 -2.802 -7.563 1.00 0.00 H new ATOM 386 N GLU A 26 -0.697 -2.404 -8.680 1.00 0.00 N ATOM 387 CA GLU A 26 0.615 -2.339 -9.352 1.00 0.00 C ATOM 388 C GLU A 26 1.563 -1.332 -8.709 1.00 0.00 C ATOM 389 O GLU A 26 2.743 -1.633 -8.528 1.00 0.00 O ATOM 390 CB GLU A 26 0.422 -1.960 -10.824 1.00 0.00 C ATOM 391 CG GLU A 26 -0.262 -3.063 -11.639 1.00 0.00 C ATOM 392 CD GLU A 26 0.771 -3.935 -12.339 1.00 0.00 C ATOM 393 OE1 GLU A 26 1.191 -3.570 -13.461 1.00 0.00 O ATOM 394 OE2 GLU A 26 1.154 -4.988 -11.781 1.00 0.00 O ATOM 0 H GLU A 26 -1.470 -2.114 -9.279 1.00 0.00 H new ATOM 0 HA GLU A 26 1.065 -3.327 -9.256 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.173 -1.049 -10.884 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.393 -1.737 -11.267 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.879 -3.677 -10.983 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.928 -2.616 -12.377 1.00 0.00 H new ATOM 401 N PHE A 27 1.046 -0.167 -8.304 1.00 0.00 N ATOM 402 CA PHE A 27 1.834 0.840 -7.589 1.00 0.00 C ATOM 403 C PHE A 27 2.375 0.291 -6.272 1.00 0.00 C ATOM 404 O PHE A 27 3.567 0.391 -6.028 1.00 0.00 O ATOM 405 CB PHE A 27 1.021 2.106 -7.299 1.00 0.00 C ATOM 406 CG PHE A 27 1.875 3.295 -6.902 1.00 0.00 C ATOM 407 CD1 PHE A 27 2.599 3.941 -7.922 1.00 0.00 C ATOM 408 CD2 PHE A 27 1.948 3.783 -5.572 1.00 0.00 C ATOM 409 CE1 PHE A 27 3.297 5.129 -7.658 1.00 0.00 C ATOM 410 CE2 PHE A 27 2.614 4.997 -5.326 1.00 0.00 C ATOM 411 CZ PHE A 27 3.273 5.680 -6.366 1.00 0.00 C ATOM 0 H PHE A 27 0.075 0.102 -8.462 1.00 0.00 H new ATOM 0 HA PHE A 27 2.665 1.097 -8.246 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.439 2.366 -8.184 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.310 1.897 -6.500 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.617 3.519 -8.916 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.499 3.230 -4.760 1.00 0.00 H new ATOM 0 HE1 PHE A 27 3.851 5.618 -8.445 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.620 5.410 -4.328 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.759 6.625 -6.171 1.00 0.00 H new ATOM 421 N TYR A 28 1.512 -0.337 -5.471 1.00 0.00 N ATOM 422 CA TYR A 28 1.829 -0.960 -4.186 1.00 0.00 C ATOM 423 C TYR A 28 3.008 -1.930 -4.292 1.00 0.00 C ATOM 424 O TYR A 28 3.973 -1.770 -3.549 1.00 0.00 O ATOM 425 CB TYR A 28 0.558 -1.628 -3.617 1.00 0.00 C ATOM 426 CG TYR A 28 0.635 -3.065 -3.130 1.00 0.00 C ATOM 427 CD1 TYR A 28 1.416 -3.396 -2.015 1.00 0.00 C ATOM 428 CD2 TYR A 28 -0.095 -4.082 -3.779 1.00 0.00 C ATOM 429 CE1 TYR A 28 1.569 -4.744 -1.654 1.00 0.00 C ATOM 430 CE2 TYR A 28 0.063 -5.426 -3.407 1.00 0.00 C ATOM 431 CZ TYR A 28 0.937 -5.763 -2.372 1.00 0.00 C ATOM 432 OH TYR A 28 1.145 -7.068 -2.050 1.00 0.00 O ATOM 0 H TYR A 28 0.525 -0.429 -5.713 1.00 0.00 H new ATOM 0 HA TYR A 28 2.153 -0.188 -3.488 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.210 -1.017 -2.784 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.211 -1.583 -4.389 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.897 -2.620 -1.438 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.783 -3.824 -4.571 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.187 -4.998 -0.805 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.491 -6.198 -3.921 1.00 0.00 H new ATOM 0 HH TYR A 28 1.713 -7.122 -1.254 1.00 0.00 H new ATOM 442 N GLU A 29 2.953 -2.887 -5.233 1.00 0.00 N ATOM 443 CA GLU A 29 3.965 -3.950 -5.389 1.00 0.00 C ATOM 444 C GLU A 29 5.330 -3.443 -5.851 1.00 0.00 C ATOM 445 O GLU A 29 6.354 -3.899 -5.340 1.00 0.00 O ATOM 446 CB GLU A 29 3.467 -5.046 -6.341 1.00 0.00 C ATOM 447 CG GLU A 29 3.005 -6.289 -5.586 1.00 0.00 C ATOM 448 CD GLU A 29 4.196 -7.112 -5.104 1.00 0.00 C ATOM 449 OE1 GLU A 29 4.799 -7.817 -5.944 1.00 0.00 O ATOM 450 OE2 GLU A 29 4.508 -7.084 -3.894 1.00 0.00 O ATOM 0 H GLU A 29 2.197 -2.947 -5.915 1.00 0.00 H new ATOM 0 HA GLU A 29 4.108 -4.363 -4.390 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.644 -4.659 -6.941 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.265 -5.317 -7.032 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.394 -5.994 -4.733 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.376 -6.899 -6.234 1.00 0.00 H new ATOM 457 N ASN A 30 5.372 -2.492 -6.789 1.00 0.00 N ATOM 458 CA ASN A 30 6.606 -1.775 -7.132 1.00 0.00 C ATOM 459 C ASN A 30 7.135 -1.023 -5.876 1.00 0.00 C ATOM 460 O ASN A 30 8.261 -1.244 -5.425 1.00 0.00 O ATOM 461 CB ASN A 30 6.286 -0.793 -8.296 1.00 0.00 C ATOM 462 CG ASN A 30 6.639 -1.376 -9.653 1.00 0.00 C ATOM 463 OD1 ASN A 30 5.793 -1.870 -10.388 1.00 0.00 O ATOM 464 ND2 ASN A 30 7.904 -1.336 -10.024 1.00 0.00 N ATOM 0 H ASN A 30 4.558 -2.198 -7.329 1.00 0.00 H new ATOM 0 HA ASN A 30 7.385 -2.465 -7.455 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.226 -0.541 -8.275 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.837 0.136 -8.147 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.183 -1.718 -10.928 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.604 -0.923 -9.407 1.00 0.00 H new ATOM 471 N ASP A 31 6.259 -0.110 -5.431 1.00 0.00 N ATOM 472 CA ASP A 31 6.589 0.894 -4.402 1.00 0.00 C ATOM 473 C ASP A 31 7.294 0.164 -3.244 1.00 0.00 C ATOM 474 O ASP A 31 8.438 0.524 -2.974 1.00 0.00 O ATOM 475 CB ASP A 31 5.420 1.751 -3.877 1.00 0.00 C ATOM 476 CG ASP A 31 5.365 3.149 -4.530 1.00 0.00 C ATOM 477 OD1 ASP A 31 5.570 3.269 -5.763 1.00 0.00 O ATOM 478 OD2 ASP A 31 5.196 4.138 -3.776 1.00 0.00 O ATOM 0 H ASP A 31 5.300 -0.045 -5.773 1.00 0.00 H new ATOM 0 HA ASP A 31 7.232 1.629 -4.887 1.00 0.00 H new ATOM 0 HB2 ASP A 31 4.481 1.230 -4.064 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.513 1.863 -2.797 1.00 0.00 H new ATOM 483 N VAL A 32 6.688 -0.900 -2.665 1.00 0.00 N ATOM 484 CA VAL A 32 7.290 -1.868 -1.689 1.00 0.00 C ATOM 485 C VAL A 32 6.264 -2.944 -1.161 1.00 0.00 C ATOM 486 O VAL A 32 5.491 -3.496 -1.933 1.00 0.00 O ATOM 487 CB VAL A 32 7.929 -1.098 -0.516 1.00 0.00 C ATOM 488 CG1 VAL A 32 6.816 -0.251 0.137 1.00 0.00 C ATOM 489 CG2 VAL A 32 8.808 -1.971 0.404 1.00 0.00 C ATOM 0 H VAL A 32 5.715 -1.127 -2.870 1.00 0.00 H new ATOM 0 HA VAL A 32 8.058 -2.425 -2.225 1.00 0.00 H new ATOM 0 HB VAL A 32 8.692 -0.402 -0.864 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.230 0.311 0.974 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.408 0.442 -0.598 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.023 -0.907 0.497 1.00 0.00 H new ATOM 0 HG21 VAL A 32 9.221 -1.356 1.204 1.00 0.00 H new ATOM 0 HG22 VAL A 32 8.203 -2.769 0.835 1.00 0.00 H new ATOM 0 HG23 VAL A 32 9.622 -2.406 -0.176 1.00 0.00 H new ATOM 499 N THR A 33 6.252 -3.274 0.146 1.00 0.00 N ATOM 500 CA THR A 33 5.281 -4.126 0.852 1.00 0.00 C ATOM 501 C THR A 33 4.040 -3.344 1.301 1.00 0.00 C ATOM 502 O THR A 33 2.954 -3.696 0.869 1.00 0.00 O ATOM 503 CB THR A 33 5.916 -4.796 2.084 1.00 0.00 C ATOM 504 OG1 THR A 33 7.063 -5.541 1.722 1.00 0.00 O ATOM 505 CG2 THR A 33 4.983 -5.771 2.806 1.00 0.00 C ATOM 0 H THR A 33 6.973 -2.926 0.779 1.00 0.00 H new ATOM 0 HA THR A 33 4.974 -4.888 0.136 1.00 0.00 H new ATOM 0 HB THR A 33 6.157 -3.967 2.749 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.450 -5.956 2.521 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.500 -6.203 3.663 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.095 -5.239 3.149 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.688 -6.566 2.122 1.00 0.00 H new ATOM 513 N TYR A 34 4.064 -2.231 2.054 1.00 0.00 N ATOM 514 CA TYR A 34 2.848 -1.484 2.501 1.00 0.00 C ATOM 515 C TYR A 34 3.315 -0.350 3.486 1.00 0.00 C ATOM 516 O TYR A 34 2.966 0.810 3.335 1.00 0.00 O ATOM 517 CB TYR A 34 1.889 -2.389 3.322 1.00 0.00 C ATOM 518 CG TYR A 34 0.958 -1.637 4.265 1.00 0.00 C ATOM 519 CD1 TYR A 34 -0.211 -1.039 3.765 1.00 0.00 C ATOM 520 CD2 TYR A 34 1.286 -1.481 5.628 1.00 0.00 C ATOM 521 CE1 TYR A 34 -1.055 -0.321 4.630 1.00 0.00 C ATOM 522 CE2 TYR A 34 0.457 -0.729 6.483 1.00 0.00 C ATOM 523 CZ TYR A 34 -0.721 -0.153 5.983 1.00 0.00 C ATOM 524 OH TYR A 34 -1.552 0.555 6.801 1.00 0.00 O ATOM 0 H TYR A 34 4.934 -1.809 2.380 1.00 0.00 H new ATOM 0 HA TYR A 34 2.337 -1.110 1.614 1.00 0.00 H new ATOM 0 HB2 TYR A 34 1.286 -2.978 2.631 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.484 -3.092 3.905 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -0.461 -1.131 2.718 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.181 -1.942 6.019 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -1.971 0.106 4.249 1.00 0.00 H new ATOM 0 HE2 TYR A 34 0.727 -0.596 7.520 1.00 0.00 H new ATOM 0 HH TYR A 34 -1.178 0.578 7.707 1.00 0.00 H new ATOM 534 N GLU A 35 4.190 -0.748 4.438 1.00 0.00 N ATOM 535 CA GLU A 35 4.847 0.074 5.483 1.00 0.00 C ATOM 536 C GLU A 35 5.890 1.073 4.976 1.00 0.00 C ATOM 537 O GLU A 35 5.923 2.198 5.469 1.00 0.00 O ATOM 538 CB GLU A 35 5.452 -0.809 6.588 1.00 0.00 C ATOM 539 CG GLU A 35 4.523 -0.899 7.803 1.00 0.00 C ATOM 540 CD GLU A 35 4.579 -2.287 8.431 1.00 0.00 C ATOM 541 OE1 GLU A 35 5.617 -2.634 9.036 1.00 0.00 O ATOM 542 OE2 GLU A 35 3.575 -3.027 8.322 1.00 0.00 O ATOM 0 H GLU A 35 4.477 -1.725 4.501 1.00 0.00 H new ATOM 0 HA GLU A 35 4.039 0.682 5.889 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.638 -1.809 6.196 1.00 0.00 H new ATOM 0 HB3 GLU A 35 6.416 -0.402 6.894 1.00 0.00 H new ATOM 0 HG2 GLU A 35 4.810 -0.150 8.541 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.500 -0.673 7.501 1.00 0.00 H new ATOM 549 N ARG A 36 6.709 0.730 3.974 1.00 0.00 N ATOM 550 CA ARG A 36 7.696 1.672 3.406 1.00 0.00 C ATOM 551 C ARG A 36 6.992 2.770 2.579 1.00 0.00 C ATOM 552 O ARG A 36 7.207 3.956 2.825 1.00 0.00 O ATOM 553 CB ARG A 36 8.768 0.899 2.597 1.00 0.00 C ATOM 554 CG ARG A 36 10.203 1.094 3.112 1.00 0.00 C ATOM 555 CD ARG A 36 11.180 0.024 2.594 1.00 0.00 C ATOM 556 NE ARG A 36 11.534 0.188 1.165 1.00 0.00 N ATOM 557 CZ ARG A 36 12.744 0.136 0.627 1.00 0.00 C ATOM 558 NH1 ARG A 36 13.835 0.158 1.345 1.00 0.00 N ATOM 559 NH2 ARG A 36 12.890 0.052 -0.667 1.00 0.00 N ATOM 0 H ARG A 36 6.712 -0.191 3.536 1.00 0.00 H new ATOM 0 HA ARG A 36 8.216 2.184 4.216 1.00 0.00 H new ATOM 0 HB2 ARG A 36 8.527 -0.164 2.618 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.721 1.216 1.555 1.00 0.00 H new ATOM 0 HG2 ARG A 36 10.560 2.079 2.812 1.00 0.00 H new ATOM 0 HG3 ARG A 36 10.197 1.075 4.202 1.00 0.00 H new ATOM 0 HD2 ARG A 36 12.091 0.056 3.192 1.00 0.00 H new ATOM 0 HD3 ARG A 36 10.737 -0.961 2.740 1.00 0.00 H new ATOM 0 HE ARG A 36 10.760 0.360 0.523 1.00 0.00 H new ATOM 0 HH11 ARG A 36 13.775 0.217 2.362 1.00 0.00 H new ATOM 0 HH12 ARG A 36 14.746 0.116 0.889 1.00 0.00 H new ATOM 0 HH21 ARG A 36 12.069 0.026 -1.272 1.00 0.00 H new ATOM 0 HH22 ARG A 36 13.825 0.012 -1.073 1.00 0.00 H new ATOM 573 N TYR A 37 6.082 2.412 1.658 1.00 0.00 N ATOM 574 CA TYR A 37 5.293 3.394 0.895 1.00 0.00 C ATOM 575 C TYR A 37 4.383 4.213 1.819 1.00 0.00 C ATOM 576 O TYR A 37 4.324 5.426 1.673 1.00 0.00 O ATOM 577 CB TYR A 37 4.512 2.736 -0.266 1.00 0.00 C ATOM 578 CG TYR A 37 3.023 2.527 -0.049 1.00 0.00 C ATOM 579 CD1 TYR A 37 2.163 3.637 -0.112 1.00 0.00 C ATOM 580 CD2 TYR A 37 2.499 1.262 0.261 1.00 0.00 C ATOM 581 CE1 TYR A 37 0.790 3.505 0.132 1.00 0.00 C ATOM 582 CE2 TYR A 37 1.123 1.132 0.540 1.00 0.00 C ATOM 583 CZ TYR A 37 0.274 2.244 0.447 1.00 0.00 C ATOM 584 OH TYR A 37 -1.055 2.102 0.668 1.00 0.00 O ATOM 0 H TYR A 37 5.873 1.442 1.422 1.00 0.00 H new ATOM 0 HA TYR A 37 5.994 4.090 0.434 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.644 3.350 -1.157 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.965 1.767 -0.476 1.00 0.00 H new ATOM 0 HD1 TYR A 37 2.568 4.609 -0.353 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.144 0.396 0.286 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.139 4.365 0.078 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.721 0.171 0.827 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.551 2.372 -0.133 1.00 0.00 H new ATOM 594 N LEU A 38 3.717 3.551 2.772 1.00 0.00 N ATOM 595 CA LEU A 38 2.911 4.250 3.791 1.00 0.00 C ATOM 596 C LEU A 38 3.739 5.389 4.412 1.00 0.00 C ATOM 597 O LEU A 38 3.211 6.472 4.600 1.00 0.00 O ATOM 598 CB LEU A 38 2.365 3.315 4.899 1.00 0.00 C ATOM 599 CG LEU A 38 1.881 4.022 6.198 1.00 0.00 C ATOM 600 CD1 LEU A 38 0.756 3.251 6.890 1.00 0.00 C ATOM 601 CD2 LEU A 38 2.971 4.154 7.270 1.00 0.00 C ATOM 0 H LEU A 38 3.717 2.535 2.863 1.00 0.00 H new ATOM 0 HA LEU A 38 2.037 4.653 3.280 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.534 2.741 4.488 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.145 2.602 5.164 1.00 0.00 H new ATOM 0 HG LEU A 38 1.560 5.001 5.843 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.451 3.783 7.791 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.095 3.165 6.214 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.109 2.255 7.158 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.561 4.656 8.146 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.325 3.163 7.553 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.802 4.737 6.874 1.00 0.00 H new ATOM 613 N GLU A 39 5.036 5.170 4.664 1.00 0.00 N ATOM 614 CA GLU A 39 5.934 6.218 5.187 1.00 0.00 C ATOM 615 C GLU A 39 6.226 7.322 4.169 1.00 0.00 C ATOM 616 O GLU A 39 6.169 8.503 4.514 1.00 0.00 O ATOM 617 CB GLU A 39 7.240 5.625 5.746 1.00 0.00 C ATOM 618 CG GLU A 39 7.397 5.885 7.246 1.00 0.00 C ATOM 619 CD GLU A 39 7.885 7.301 7.519 1.00 0.00 C ATOM 620 OE1 GLU A 39 9.107 7.544 7.381 1.00 0.00 O ATOM 621 OE2 GLU A 39 7.066 8.163 7.907 1.00 0.00 O ATOM 0 H GLU A 39 5.493 4.271 4.514 1.00 0.00 H new ATOM 0 HA GLU A 39 5.394 6.686 6.010 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.258 4.551 5.561 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.089 6.054 5.214 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.442 5.726 7.746 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.101 5.169 7.669 1.00 0.00 H new ATOM 628 N ILE A 40 6.475 6.994 2.898 1.00 0.00 N ATOM 629 CA ILE A 40 6.784 7.959 1.831 1.00 0.00 C ATOM 630 C ILE A 40 5.548 8.807 1.442 1.00 0.00 C ATOM 631 O ILE A 40 5.583 10.028 1.542 1.00 0.00 O ATOM 632 CB ILE A 40 7.361 7.152 0.633 1.00 0.00 C ATOM 633 CG1 ILE A 40 8.701 6.462 0.999 1.00 0.00 C ATOM 634 CG2 ILE A 40 7.572 8.027 -0.615 1.00 0.00 C ATOM 635 CD1 ILE A 40 9.059 5.271 0.100 1.00 0.00 C ATOM 0 H ILE A 40 6.468 6.028 2.571 1.00 0.00 H new ATOM 0 HA ILE A 40 7.521 8.685 2.174 1.00 0.00 H new ATOM 0 HB ILE A 40 6.615 6.391 0.402 1.00 0.00 H new ATOM 0 HG12 ILE A 40 9.503 7.198 0.945 1.00 0.00 H new ATOM 0 HG13 ILE A 40 8.651 6.121 2.033 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.976 7.417 -1.423 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.618 8.454 -0.925 1.00 0.00 H new ATOM 0 HG23 ILE A 40 8.271 8.830 -0.382 1.00 0.00 H new ATOM 0 HD11 ILE A 40 10.009 4.845 0.422 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.279 4.513 0.172 1.00 0.00 H new ATOM 0 HD13 ILE A 40 9.144 5.608 -0.933 1.00 0.00 H new ATOM 647 N LEU A 41 4.429 8.189 1.056 1.00 0.00 N ATOM 648 CA LEU A 41 3.155 8.831 0.686 1.00 0.00 C ATOM 649 C LEU A 41 2.581 9.695 1.842 1.00 0.00 C ATOM 650 O LEU A 41 2.165 10.829 1.632 1.00 0.00 O ATOM 651 CB LEU A 41 2.167 7.723 0.242 1.00 0.00 C ATOM 652 CG LEU A 41 2.304 7.183 -1.203 1.00 0.00 C ATOM 653 CD1 LEU A 41 1.684 8.140 -2.216 1.00 0.00 C ATOM 654 CD2 LEU A 41 3.740 6.898 -1.648 1.00 0.00 C ATOM 0 H LEU A 41 4.380 7.172 0.988 1.00 0.00 H new ATOM 0 HA LEU A 41 3.321 9.523 -0.139 1.00 0.00 H new ATOM 0 HB2 LEU A 41 2.274 6.882 0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.154 8.107 0.364 1.00 0.00 H new ATOM 0 HG LEU A 41 1.770 6.233 -1.177 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.797 7.731 -3.220 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.625 8.268 -1.994 1.00 0.00 H new ATOM 0 HD13 LEU A 41 2.186 9.106 -2.159 1.00 0.00 H new ATOM 0 HD21 LEU A 41 3.736 6.524 -2.672 1.00 0.00 H new ATOM 0 HD22 LEU A 41 4.325 7.816 -1.599 1.00 0.00 H new ATOM 0 HD23 LEU A 41 4.183 6.150 -0.990 1.00 0.00 H new ATOM 666 N LYS A 42 2.630 9.152 3.059 1.00 0.00 N ATOM 667 CA LYS A 42 2.282 9.889 4.300 1.00 0.00 C ATOM 668 C LYS A 42 3.141 11.172 4.478 1.00 0.00 C ATOM 669 O LYS A 42 2.652 12.181 4.996 1.00 0.00 O ATOM 670 CB LYS A 42 2.353 9.018 5.562 1.00 0.00 C ATOM 671 CG LYS A 42 1.876 9.723 6.841 1.00 0.00 C ATOM 672 CD LYS A 42 1.983 8.791 8.057 1.00 0.00 C ATOM 673 CE LYS A 42 1.375 9.486 9.279 1.00 0.00 C ATOM 674 NZ LYS A 42 1.303 8.592 10.453 1.00 0.00 N ATOM 0 H LYS A 42 2.912 8.186 3.225 1.00 0.00 H new ATOM 0 HA LYS A 42 1.241 10.187 4.174 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.750 8.123 5.407 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.382 8.688 5.705 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.474 10.618 7.011 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.843 10.048 6.717 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.462 7.854 7.859 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.027 8.541 8.248 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.971 10.364 9.529 1.00 0.00 H new ATOM 0 HE3 LYS A 42 0.374 9.840 9.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 0.885 9.105 11.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 0.713 7.766 10.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.260 8.274 10.706 1.00 0.00 H new