USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 328 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 34 CYS SG : rot -149:sc= -3.27! USER MOD Set 1.2: A 39 CYS SG : rot 109:sc= -0.891 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -7.53! C(o=-17!,f=-15!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -5.47! C(o=-17!,f=-15!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 156:sc= -0.0357 (180deg=-0.0476) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 82:sc= 0.347! USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.392 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.158 X(o=-0.16,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -10.7! C(o=-11!,f=-13!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.00428 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.612 8.326 6.344 1.00 0.00 N ATOM 93 CA ILE A 20 -5.285 7.650 6.387 1.00 0.00 C ATOM 94 C ILE A 20 -4.947 7.114 4.998 1.00 0.00 C ATOM 95 O ILE A 20 -3.950 7.472 4.405 1.00 0.00 O ATOM 96 CB ILE A 20 -5.325 6.487 7.383 1.00 0.00 C ATOM 97 CG1 ILE A 20 -6.172 6.872 8.602 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.903 6.159 7.839 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.792 8.277 9.074 1.00 0.00 C ATOM 0 HA ILE A 20 -4.526 8.366 6.702 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.767 5.616 6.898 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.231 6.838 8.346 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.016 6.153 9.407 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.930 5.331 8.548 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.300 5.878 6.976 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.464 7.034 8.319 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.397 8.546 9.940 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.737 8.296 9.348 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.971 8.992 8.271 1.00 0.00 H new ATOM 111 N ASP A 21 -5.776 6.258 4.477 1.00 0.00 N ATOM 112 CA ASP A 21 -5.511 5.694 3.123 1.00 0.00 C ATOM 113 C ASP A 21 -5.654 6.801 2.079 1.00 0.00 C ATOM 114 O ASP A 21 -5.013 6.782 1.047 1.00 0.00 O ATOM 115 CB ASP A 21 -6.517 4.579 2.827 1.00 0.00 C ATOM 116 CG ASP A 21 -6.479 3.545 3.954 1.00 0.00 C ATOM 117 OD1 ASP A 21 -6.111 3.914 5.057 1.00 0.00 O ATOM 118 OD2 ASP A 21 -6.819 2.403 3.695 1.00 0.00 O ATOM 0 H ASP A 21 -6.627 5.923 4.928 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.501 5.287 3.088 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.520 4.995 2.734 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.280 4.104 1.875 1.00 0.00 H new ATOM 123 N LYS A 22 -6.489 7.768 2.340 1.00 0.00 N ATOM 124 CA LYS A 22 -6.671 8.878 1.367 1.00 0.00 C ATOM 125 C LYS A 22 -5.482 9.837 1.458 1.00 0.00 C ATOM 126 O LYS A 22 -5.392 10.799 0.722 1.00 0.00 O ATOM 127 CB LYS A 22 -7.961 9.634 1.690 1.00 0.00 C ATOM 128 CG LYS A 22 -8.396 10.450 0.470 1.00 0.00 C ATOM 129 CD LYS A 22 -8.175 11.938 0.747 1.00 0.00 C ATOM 130 CE LYS A 22 -8.517 12.746 -0.506 1.00 0.00 C ATOM 131 NZ LYS A 22 -7.297 13.451 -0.991 1.00 0.00 N ATOM 0 H LYS A 22 -7.054 7.836 3.187 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.732 8.469 0.358 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.746 8.931 1.969 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.804 10.293 2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.826 10.144 -0.408 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.447 10.262 0.249 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.798 12.260 1.582 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.139 12.115 1.036 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.902 12.086 -1.283 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.303 13.468 -0.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.529 14.000 -1.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.949 14.092 -0.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.560 12.753 -1.219 1.00 0.00 H new ATOM 145 N TYR A 23 -4.566 9.582 2.354 1.00 0.00 N ATOM 146 CA TYR A 23 -3.386 10.481 2.485 1.00 0.00 C ATOM 147 C TYR A 23 -2.115 9.639 2.600 1.00 0.00 C ATOM 148 O TYR A 23 -1.191 9.985 3.308 1.00 0.00 O ATOM 149 CB TYR A 23 -3.542 11.349 3.737 1.00 0.00 C ATOM 150 CG TYR A 23 -4.316 12.597 3.390 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.907 13.398 2.316 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.441 12.954 4.141 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.625 14.555 1.994 1.00 0.00 C ATOM 154 CE2 TYR A 23 -6.160 14.112 3.819 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.752 14.913 2.746 1.00 0.00 C ATOM 156 OH TYR A 23 -6.461 16.053 2.428 1.00 0.00 O ATOM 0 H TYR A 23 -4.585 8.792 2.999 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.317 11.122 1.606 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.061 10.791 4.517 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.562 11.614 4.133 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.038 13.123 1.737 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.755 12.336 4.969 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.310 15.172 1.166 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -7.029 14.387 4.398 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.213 16.154 3.048 1.00 0.00 H new ATOM 166 N VAL A 24 -2.062 8.533 1.909 1.00 0.00 N ATOM 167 CA VAL A 24 -0.853 7.668 1.977 1.00 0.00 C ATOM 168 C VAL A 24 -0.291 7.467 0.567 1.00 0.00 C ATOM 169 O VAL A 24 -0.995 7.073 -0.340 1.00 0.00 O ATOM 170 CB VAL A 24 -1.235 6.313 2.578 1.00 0.00 C ATOM 171 CG1 VAL A 24 -2.008 5.489 1.544 1.00 0.00 C ATOM 172 CG2 VAL A 24 0.033 5.560 2.985 1.00 0.00 C ATOM 0 H VAL A 24 -2.806 8.192 1.300 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.096 8.142 2.602 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.863 6.472 3.455 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.278 4.525 1.975 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.913 6.024 1.255 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.384 5.331 0.665 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.238 4.595 3.413 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.661 5.404 2.108 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.581 6.144 3.725 1.00 0.00 H new ATOM 182 N LYS A 25 0.972 7.736 0.375 1.00 0.00 N ATOM 183 CA LYS A 25 1.570 7.559 -0.978 1.00 0.00 C ATOM 184 C LYS A 25 2.499 6.344 -0.975 1.00 0.00 C ATOM 185 O LYS A 25 3.706 6.473 -0.916 1.00 0.00 O ATOM 186 CB LYS A 25 2.367 8.810 -1.352 1.00 0.00 C ATOM 187 CG LYS A 25 2.251 9.055 -2.859 1.00 0.00 C ATOM 188 CD LYS A 25 3.441 9.889 -3.334 1.00 0.00 C ATOM 189 CE LYS A 25 3.360 10.076 -4.849 1.00 0.00 C ATOM 190 NZ LYS A 25 2.633 11.340 -5.157 1.00 0.00 N ATOM 0 H LYS A 25 1.613 8.070 1.094 1.00 0.00 H new ATOM 0 HA LYS A 25 0.774 7.403 -1.707 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.990 9.672 -0.802 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.413 8.685 -1.072 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.224 8.104 -3.392 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.318 9.572 -3.083 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.441 10.859 -2.837 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.375 9.394 -3.067 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.362 10.107 -5.276 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.846 9.229 -5.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.578 11.467 -6.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.672 11.293 -4.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.141 12.144 -4.736 1.00 0.00 H new ATOM 204 N GLU A 26 1.946 5.164 -1.040 1.00 0.00 N ATOM 205 CA GLU A 26 2.797 3.941 -1.043 1.00 0.00 C ATOM 206 C GLU A 26 3.556 3.855 -2.370 1.00 0.00 C ATOM 207 O GLU A 26 3.015 4.127 -3.422 1.00 0.00 O ATOM 208 CB GLU A 26 1.912 2.705 -0.883 1.00 0.00 C ATOM 209 CG GLU A 26 1.089 2.499 -2.156 1.00 0.00 C ATOM 210 CD GLU A 26 -0.160 1.679 -1.830 1.00 0.00 C ATOM 211 OE1 GLU A 26 -0.053 0.464 -1.787 1.00 0.00 O ATOM 212 OE2 GLU A 26 -1.204 2.279 -1.628 1.00 0.00 O ATOM 0 H GLU A 26 0.942 4.994 -1.091 1.00 0.00 H new ATOM 0 HA GLU A 26 3.508 3.989 -0.218 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.527 1.827 -0.689 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.251 2.827 -0.025 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.804 3.463 -2.577 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.687 1.986 -2.909 1.00 0.00 H new ATOM 219 N MET A 27 4.804 3.479 -2.328 1.00 0.00 N ATOM 220 CA MET A 27 5.592 3.379 -3.588 1.00 0.00 C ATOM 221 C MET A 27 6.211 1.977 -3.695 1.00 0.00 C ATOM 222 O MET A 27 6.878 1.529 -2.779 1.00 0.00 O ATOM 223 CB MET A 27 6.706 4.426 -3.572 1.00 0.00 C ATOM 224 CG MET A 27 6.136 5.783 -3.984 1.00 0.00 C ATOM 225 SD MET A 27 6.066 5.884 -5.790 1.00 0.00 S ATOM 226 CE MET A 27 5.209 7.474 -5.896 1.00 0.00 C ATOM 0 H MET A 27 5.312 3.237 -1.477 1.00 0.00 H new ATOM 0 HA MET A 27 4.938 3.553 -4.442 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.144 4.491 -2.576 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.505 4.133 -4.253 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.139 5.914 -3.563 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.757 6.586 -3.588 1.00 0.00 H new ATOM 0 HE1 MET A 27 5.424 7.940 -6.858 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.135 7.315 -5.802 1.00 0.00 H new ATOM 0 HE3 MET A 27 5.551 8.126 -5.092 1.00 0.00 H new ATOM 236 N PRO A 28 5.976 1.326 -4.810 1.00 0.00 N ATOM 237 CA PRO A 28 6.498 -0.029 -5.057 1.00 0.00 C ATOM 238 C PRO A 28 8.003 0.024 -5.314 1.00 0.00 C ATOM 239 O PRO A 28 8.683 -0.982 -5.294 1.00 0.00 O ATOM 240 CB PRO A 28 5.729 -0.498 -6.295 1.00 0.00 C ATOM 241 CG PRO A 28 5.231 0.780 -7.006 1.00 0.00 C ATOM 242 CD PRO A 28 5.194 1.885 -5.933 1.00 0.00 C ATOM 0 HA PRO A 28 6.364 -0.705 -4.213 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.371 -1.084 -6.953 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.892 -1.138 -6.014 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.897 1.054 -7.824 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.243 0.624 -7.438 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.633 2.812 -6.301 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.172 2.114 -5.632 1.00 0.00 H new ATOM 250 N ASP A 29 8.531 1.195 -5.534 1.00 0.00 N ATOM 251 CA ASP A 29 9.993 1.314 -5.765 1.00 0.00 C ATOM 252 C ASP A 29 10.695 1.448 -4.411 1.00 0.00 C ATOM 253 O ASP A 29 11.853 1.799 -4.339 1.00 0.00 O ATOM 254 CB ASP A 29 10.283 2.548 -6.623 1.00 0.00 C ATOM 255 CG ASP A 29 10.008 3.811 -5.808 1.00 0.00 C ATOM 256 OD1 ASP A 29 9.467 3.683 -4.723 1.00 0.00 O ATOM 257 OD2 ASP A 29 10.343 4.884 -6.282 1.00 0.00 O ATOM 0 H ASP A 29 8.012 2.073 -5.563 1.00 0.00 H new ATOM 0 HA ASP A 29 10.359 0.429 -6.286 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.321 2.536 -6.957 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.660 2.537 -7.518 1.00 0.00 H new ATOM 262 N LYS A 30 9.985 1.167 -3.341 1.00 0.00 N ATOM 263 CA LYS A 30 10.567 1.260 -1.975 1.00 0.00 C ATOM 264 C LYS A 30 10.518 2.709 -1.492 1.00 0.00 C ATOM 265 O LYS A 30 11.530 3.306 -1.184 1.00 0.00 O ATOM 266 CB LYS A 30 12.008 0.767 -1.992 1.00 0.00 C ATOM 267 CG LYS A 30 12.080 -0.584 -2.705 1.00 0.00 C ATOM 268 CD LYS A 30 13.458 -1.209 -2.480 1.00 0.00 C ATOM 269 CE LYS A 30 13.416 -2.109 -1.244 1.00 0.00 C ATOM 270 NZ LYS A 30 14.803 -2.501 -0.865 1.00 0.00 N ATOM 0 H LYS A 30 9.009 0.872 -3.365 1.00 0.00 H new ATOM 0 HA LYS A 30 9.987 0.637 -1.295 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.645 1.492 -2.499 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.382 0.672 -0.973 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.302 -1.248 -2.328 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.898 -0.454 -3.772 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.753 -1.789 -3.355 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.206 -0.427 -2.348 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.936 -1.586 -0.417 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.819 -2.998 -1.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.773 -3.113 -0.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.246 -3.016 -1.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.359 -1.648 -0.653 1.00 0.00 H new ATOM 284 N THR A 31 9.344 3.278 -1.414 1.00 0.00 N ATOM 285 CA THR A 31 9.233 4.685 -0.941 1.00 0.00 C ATOM 286 C THR A 31 7.868 4.902 -0.286 1.00 0.00 C ATOM 287 O THR A 31 7.032 4.020 -0.257 1.00 0.00 O ATOM 288 CB THR A 31 9.392 5.644 -2.118 1.00 0.00 C ATOM 289 OG1 THR A 31 10.289 5.084 -3.067 1.00 0.00 O ATOM 290 CG2 THR A 31 9.943 6.981 -1.621 1.00 0.00 C ATOM 0 H THR A 31 8.461 2.829 -1.657 1.00 0.00 H new ATOM 0 HA THR A 31 10.020 4.878 -0.212 1.00 0.00 H new ATOM 0 HB THR A 31 8.421 5.806 -2.586 1.00 0.00 H new ATOM 0 HG1 THR A 31 9.809 4.445 -3.634 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.056 7.664 -2.463 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.254 7.411 -0.895 1.00 0.00 H new ATOM 0 HG23 THR A 31 10.913 6.822 -1.150 1.00 0.00 H new ATOM 298 N PHE A 32 7.638 6.072 0.240 1.00 0.00 N ATOM 299 CA PHE A 32 6.333 6.359 0.899 1.00 0.00 C ATOM 300 C PHE A 32 6.200 7.868 1.109 1.00 0.00 C ATOM 301 O PHE A 32 7.168 8.552 1.376 1.00 0.00 O ATOM 302 CB PHE A 32 6.281 5.649 2.253 1.00 0.00 C ATOM 303 CG PHE A 32 5.432 4.406 2.142 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.037 4.503 2.206 1.00 0.00 C ATOM 305 CD2 PHE A 32 6.041 3.156 1.977 1.00 0.00 C ATOM 306 CE1 PHE A 32 3.250 3.349 2.105 1.00 0.00 C ATOM 307 CE2 PHE A 32 5.254 2.003 1.876 1.00 0.00 C ATOM 308 CZ PHE A 32 3.858 2.100 1.939 1.00 0.00 C ATOM 0 H PHE A 32 8.302 6.847 0.242 1.00 0.00 H new ATOM 0 HA PHE A 32 5.516 6.002 0.271 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.288 5.386 2.576 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.868 6.317 3.009 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.568 5.467 2.333 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.117 3.082 1.928 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.174 3.423 2.155 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.723 1.038 1.749 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.251 1.210 1.859 1.00 0.00 H new ATOM 318 N GLU A 33 5.013 8.399 0.986 1.00 0.00 N ATOM 319 CA GLU A 33 4.839 9.867 1.173 1.00 0.00 C ATOM 320 C GLU A 33 3.487 10.159 1.833 1.00 0.00 C ATOM 321 O GLU A 33 2.446 10.040 1.219 1.00 0.00 O ATOM 322 CB GLU A 33 4.898 10.561 -0.188 1.00 0.00 C ATOM 323 CG GLU A 33 5.189 12.051 0.008 1.00 0.00 C ATOM 324 CD GLU A 33 4.839 12.812 -1.272 1.00 0.00 C ATOM 325 OE1 GLU A 33 5.183 12.329 -2.339 1.00 0.00 O ATOM 326 OE2 GLU A 33 4.233 13.866 -1.165 1.00 0.00 O ATOM 0 H GLU A 33 4.161 7.883 0.765 1.00 0.00 H new ATOM 0 HA GLU A 33 5.637 10.241 1.815 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.673 10.107 -0.806 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.953 10.431 -0.715 1.00 0.00 H new ATOM 0 HG2 GLU A 33 4.608 12.439 0.845 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.240 12.198 0.255 1.00 0.00 H new ATOM 333 N CYS A 34 3.500 10.558 3.076 1.00 0.00 N ATOM 334 CA CYS A 34 2.224 10.879 3.776 1.00 0.00 C ATOM 335 C CYS A 34 1.614 12.123 3.123 1.00 0.00 C ATOM 336 O CYS A 34 2.089 13.227 3.301 1.00 0.00 O ATOM 337 CB CYS A 34 2.527 11.149 5.251 1.00 0.00 C ATOM 338 SG CYS A 34 0.992 11.305 6.197 1.00 0.00 S ATOM 0 H CYS A 34 4.343 10.676 3.638 1.00 0.00 H new ATOM 0 HA CYS A 34 1.520 10.050 3.703 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.131 10.338 5.658 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.114 12.063 5.346 1.00 0.00 H new ATOM 0 HG CYS A 34 1.176 12.122 7.191 1.00 0.00 H new ATOM 343 N LEU A 35 0.581 11.948 2.343 1.00 0.00 N ATOM 344 CA LEU A 35 -0.043 13.110 1.646 1.00 0.00 C ATOM 345 C LEU A 35 -0.797 14.009 2.633 1.00 0.00 C ATOM 346 O LEU A 35 -1.398 14.990 2.241 1.00 0.00 O ATOM 347 CB LEU A 35 -1.023 12.598 0.589 1.00 0.00 C ATOM 348 CG LEU A 35 -0.259 11.829 -0.490 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.657 10.353 -0.443 1.00 0.00 C ATOM 350 CD2 LEU A 35 -0.603 12.406 -1.866 1.00 0.00 C ATOM 0 H LEU A 35 0.141 11.047 2.158 1.00 0.00 H new ATOM 0 HA LEU A 35 0.750 13.695 1.180 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.768 11.951 1.052 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.561 13.434 0.142 1.00 0.00 H new ATOM 0 HG LEU A 35 0.813 11.922 -0.313 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.113 9.805 -1.212 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.414 9.942 0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.728 10.259 -0.620 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.059 11.859 -2.636 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.675 12.312 -2.042 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.320 13.458 -1.900 1.00 0.00 H new ATOM 362 N PHE A 36 -0.779 13.704 3.901 1.00 0.00 N ATOM 363 CA PHE A 36 -1.507 14.577 4.865 1.00 0.00 C ATOM 364 C PHE A 36 -1.008 16.018 4.708 1.00 0.00 C ATOM 365 O PHE A 36 0.173 16.243 4.537 1.00 0.00 O ATOM 366 CB PHE A 36 -1.250 14.103 6.295 1.00 0.00 C ATOM 367 CG PHE A 36 -1.924 15.044 7.265 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.342 16.281 7.562 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.130 14.677 7.870 1.00 0.00 C ATOM 370 CE1 PHE A 36 -1.964 17.149 8.467 1.00 0.00 C ATOM 371 CE2 PHE A 36 -3.754 15.547 8.774 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.171 16.782 9.073 1.00 0.00 C ATOM 0 H PHE A 36 -0.300 12.901 4.307 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.577 14.529 4.662 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.632 13.091 6.428 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.178 14.068 6.491 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.412 16.566 7.093 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.581 13.723 7.640 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.512 18.102 8.698 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.686 15.263 9.240 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.651 17.452 9.771 1.00 0.00 H new ATOM 382 N PRO A 37 -1.924 16.953 4.764 1.00 0.00 N ATOM 383 CA PRO A 37 -1.598 18.382 4.623 1.00 0.00 C ATOM 384 C PRO A 37 -0.969 18.915 5.907 1.00 0.00 C ATOM 385 O PRO A 37 -1.636 19.140 6.895 1.00 0.00 O ATOM 386 CB PRO A 37 -2.954 19.038 4.350 1.00 0.00 C ATOM 387 CG PRO A 37 -4.024 18.066 4.900 1.00 0.00 C ATOM 388 CD PRO A 37 -3.358 16.678 4.978 1.00 0.00 C ATOM 0 HA PRO A 37 -0.874 18.583 3.833 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.022 20.009 4.840 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -3.096 19.209 3.283 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.370 18.386 5.883 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.897 18.041 4.248 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.533 16.206 5.945 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.752 16.004 4.218 1.00 0.00 H new ATOM 396 N GLY A 38 0.318 19.104 5.893 1.00 0.00 N ATOM 397 CA GLY A 38 1.019 19.602 7.104 1.00 0.00 C ATOM 398 C GLY A 38 2.084 18.578 7.486 1.00 0.00 C ATOM 399 O GLY A 38 3.015 18.868 8.212 1.00 0.00 O ATOM 0 H GLY A 38 0.919 18.933 5.087 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.476 20.572 6.908 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.313 19.741 7.923 1.00 0.00 H new ATOM 403 N CYS A 39 1.951 17.376 6.990 1.00 0.00 N ATOM 404 CA CYS A 39 2.951 16.319 7.309 1.00 0.00 C ATOM 405 C CYS A 39 4.284 16.655 6.637 1.00 0.00 C ATOM 406 O CYS A 39 4.355 17.491 5.758 1.00 0.00 O ATOM 407 CB CYS A 39 2.450 14.977 6.781 1.00 0.00 C ATOM 408 SG CYS A 39 3.440 13.638 7.487 1.00 0.00 S ATOM 0 H CYS A 39 1.191 17.082 6.377 1.00 0.00 H new ATOM 0 HA CYS A 39 3.090 16.265 8.389 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.400 14.842 7.040 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.515 14.956 5.693 1.00 0.00 H new ATOM 0 HG CYS A 39 2.727 12.981 8.353 1.00 0.00 H new ATOM 413 N THR A 40 5.342 16.005 7.040 1.00 0.00 N ATOM 414 CA THR A 40 6.668 16.280 6.421 1.00 0.00 C ATOM 415 C THR A 40 7.601 15.094 6.680 1.00 0.00 C ATOM 416 O THR A 40 8.793 15.257 6.854 1.00 0.00 O ATOM 417 CB THR A 40 7.268 17.547 7.033 1.00 0.00 C ATOM 418 OG1 THR A 40 6.318 18.145 7.905 1.00 0.00 O ATOM 419 CG2 THR A 40 7.631 18.530 5.919 1.00 0.00 C ATOM 0 H THR A 40 5.344 15.295 7.772 1.00 0.00 H new ATOM 0 HA THR A 40 6.547 16.423 5.347 1.00 0.00 H new ATOM 0 HB THR A 40 8.166 17.290 7.595 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.701 18.956 8.299 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.058 19.433 6.355 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.359 18.070 5.251 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.734 18.789 5.356 1.00 0.00 H new ATOM 427 N LYS A 41 7.069 13.902 6.709 1.00 0.00 N ATOM 428 CA LYS A 41 7.928 12.710 6.961 1.00 0.00 C ATOM 429 C LYS A 41 7.664 11.646 5.892 1.00 0.00 C ATOM 430 O LYS A 41 6.569 11.137 5.766 1.00 0.00 O ATOM 431 CB LYS A 41 7.606 12.132 8.341 1.00 0.00 C ATOM 432 CG LYS A 41 8.642 12.621 9.356 1.00 0.00 C ATOM 433 CD LYS A 41 7.931 13.351 10.500 1.00 0.00 C ATOM 434 CE LYS A 41 7.491 14.736 10.024 1.00 0.00 C ATOM 435 NZ LYS A 41 6.675 15.391 11.085 1.00 0.00 N ATOM 0 H LYS A 41 6.079 13.702 6.569 1.00 0.00 H new ATOM 0 HA LYS A 41 8.976 13.008 6.923 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.606 12.437 8.650 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.608 11.043 8.300 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.211 11.777 9.747 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.355 13.289 8.872 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.066 12.776 10.831 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.598 13.444 11.357 1.00 0.00 H new ATOM 0 HE2 LYS A 41 8.364 15.347 9.793 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.910 14.649 9.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.376 16.333 10.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.835 14.811 11.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.244 15.487 11.951 1.00 0.00 H new ATOM 449 N THR A 42 8.665 11.301 5.127 1.00 0.00 N ATOM 450 CA THR A 42 8.480 10.265 4.071 1.00 0.00 C ATOM 451 C THR A 42 9.189 8.980 4.501 1.00 0.00 C ATOM 452 O THR A 42 10.141 9.011 5.256 1.00 0.00 O ATOM 453 CB THR A 42 9.074 10.760 2.753 1.00 0.00 C ATOM 454 OG1 THR A 42 10.489 10.631 2.795 1.00 0.00 O ATOM 455 CG2 THR A 42 8.699 12.228 2.537 1.00 0.00 C ATOM 0 H THR A 42 9.605 11.693 5.188 1.00 0.00 H new ATOM 0 HA THR A 42 7.416 10.070 3.933 1.00 0.00 H new ATOM 0 HB THR A 42 8.678 10.164 1.931 1.00 0.00 H new ATOM 0 HG1 THR A 42 10.871 10.946 1.950 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.124 12.578 1.596 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.614 12.325 2.503 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.091 12.828 3.358 1.00 0.00 H new ATOM 463 N PHE A 43 8.734 7.847 4.037 1.00 0.00 N ATOM 464 CA PHE A 43 9.389 6.568 4.436 1.00 0.00 C ATOM 465 C PHE A 43 9.698 5.732 3.193 1.00 0.00 C ATOM 466 O PHE A 43 9.547 6.184 2.075 1.00 0.00 O ATOM 467 CB PHE A 43 8.449 5.784 5.353 1.00 0.00 C ATOM 468 CG PHE A 43 7.704 6.745 6.250 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.696 7.561 5.720 1.00 0.00 C ATOM 470 CD2 PHE A 43 8.024 6.824 7.610 1.00 0.00 C ATOM 471 CE1 PHE A 43 6.008 8.454 6.551 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.336 7.717 8.441 1.00 0.00 C ATOM 473 CZ PHE A 43 6.328 8.531 7.912 1.00 0.00 C ATOM 0 H PHE A 43 7.941 7.752 3.402 1.00 0.00 H new ATOM 0 HA PHE A 43 10.319 6.788 4.961 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.744 5.204 4.758 1.00 0.00 H new ATOM 0 HB3 PHE A 43 9.018 5.075 5.954 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.449 7.501 4.670 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.802 6.196 8.019 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.231 9.083 6.142 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.583 7.777 9.491 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.797 9.219 8.554 1.00 0.00 H new ATOM 483 N LYS A 44 10.131 4.514 3.381 1.00 0.00 N ATOM 484 CA LYS A 44 10.451 3.647 2.213 1.00 0.00 C ATOM 485 C LYS A 44 10.150 2.187 2.558 1.00 0.00 C ATOM 486 O LYS A 44 10.705 1.630 3.483 1.00 0.00 O ATOM 487 CB LYS A 44 11.934 3.793 1.862 1.00 0.00 C ATOM 488 CG LYS A 44 12.785 3.395 3.070 1.00 0.00 C ATOM 489 CD LYS A 44 13.713 4.554 3.443 1.00 0.00 C ATOM 490 CE LYS A 44 14.175 4.390 4.892 1.00 0.00 C ATOM 491 NZ LYS A 44 15.300 5.329 5.164 1.00 0.00 N ATOM 0 H LYS A 44 10.277 4.083 4.294 1.00 0.00 H new ATOM 0 HA LYS A 44 9.843 3.949 1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.180 3.163 1.007 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.151 4.822 1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.143 3.143 3.914 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.371 2.506 2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.574 4.574 2.775 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.193 5.504 3.321 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.348 4.589 5.573 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.494 3.363 5.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.614 5.218 6.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 16.091 5.118 4.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.981 6.307 5.011 1.00 0.00 H new ATOM 505 N ARG A 45 9.276 1.562 1.815 1.00 0.00 N ATOM 506 CA ARG A 45 8.939 0.136 2.094 1.00 0.00 C ATOM 507 C ARG A 45 8.769 -0.066 3.601 1.00 0.00 C ATOM 508 O ARG A 45 9.719 -0.317 4.315 1.00 0.00 O ATOM 509 CB ARG A 45 10.065 -0.764 1.582 1.00 0.00 C ATOM 510 CG ARG A 45 9.483 -1.829 0.651 1.00 0.00 C ATOM 511 CD ARG A 45 8.459 -2.672 1.413 1.00 0.00 C ATOM 512 NE ARG A 45 7.199 -2.759 0.623 1.00 0.00 N ATOM 513 CZ ARG A 45 6.334 -3.703 0.875 1.00 0.00 C ATOM 514 NH1 ARG A 45 6.568 -4.924 0.482 1.00 0.00 N ATOM 515 NH2 ARG A 45 5.236 -3.424 1.524 1.00 0.00 N ATOM 0 H ARG A 45 8.781 1.978 1.026 1.00 0.00 H new ATOM 0 HA ARG A 45 8.009 -0.122 1.588 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.808 -0.169 1.051 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.576 -1.238 2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 45 9.011 -1.355 -0.210 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.280 -2.466 0.267 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.857 -3.671 1.594 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.259 -2.227 2.388 1.00 0.00 H new ATOM 0 HE ARG A 45 7.012 -2.080 -0.115 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.427 -5.142 -0.023 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.892 -5.662 0.679 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.055 -2.469 1.833 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.559 -4.161 1.722 1.00 0.00 H new ATOM 529 N ARG A 46 7.563 0.037 4.090 1.00 0.00 N ATOM 530 CA ARG A 46 7.332 -0.153 5.550 1.00 0.00 C ATOM 531 C ARG A 46 5.863 0.125 5.876 1.00 0.00 C ATOM 532 O ARG A 46 5.272 1.059 5.372 1.00 0.00 O ATOM 533 CB ARG A 46 8.222 0.812 6.338 1.00 0.00 C ATOM 534 CG ARG A 46 9.161 0.015 7.245 1.00 0.00 C ATOM 535 CD ARG A 46 10.590 0.535 7.084 1.00 0.00 C ATOM 536 NE ARG A 46 10.665 1.942 7.568 1.00 0.00 N ATOM 537 CZ ARG A 46 11.037 2.192 8.794 1.00 0.00 C ATOM 538 NH1 ARG A 46 10.717 1.367 9.753 1.00 0.00 N ATOM 539 NH2 ARG A 46 11.729 3.265 9.060 1.00 0.00 N ATOM 0 H ARG A 46 6.728 0.244 3.542 1.00 0.00 H new ATOM 0 HA ARG A 46 7.576 -1.179 5.825 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.800 1.432 5.653 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.607 1.485 6.935 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.844 0.107 8.284 1.00 0.00 H new ATOM 0 HG3 ARG A 46 9.117 -1.044 6.991 1.00 0.00 H new ATOM 0 HD2 ARG A 46 11.282 -0.092 7.647 1.00 0.00 H new ATOM 0 HD3 ARG A 46 10.892 0.483 6.038 1.00 0.00 H new ATOM 0 HE ARG A 46 10.426 2.710 6.941 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.177 0.527 9.544 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.007 1.562 10.711 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.980 3.909 8.310 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.019 3.460 10.018 1.00 0.00 H new ATOM 553 N TYR A 47 5.272 -0.677 6.717 1.00 0.00 N ATOM 554 CA TYR A 47 3.841 -0.460 7.079 1.00 0.00 C ATOM 555 C TYR A 47 3.787 0.177 8.459 1.00 0.00 C ATOM 556 O TYR A 47 2.856 -0.032 9.212 1.00 0.00 O ATOM 557 CB TYR A 47 3.082 -1.792 7.140 1.00 0.00 C ATOM 558 CG TYR A 47 4.020 -2.942 6.874 1.00 0.00 C ATOM 559 CD1 TYR A 47 4.628 -3.069 5.624 1.00 0.00 C ATOM 560 CD2 TYR A 47 4.280 -3.876 7.882 1.00 0.00 C ATOM 561 CE1 TYR A 47 5.500 -4.136 5.375 1.00 0.00 C ATOM 562 CE2 TYR A 47 5.151 -4.944 7.636 1.00 0.00 C ATOM 563 CZ TYR A 47 5.761 -5.075 6.382 1.00 0.00 C ATOM 564 OH TYR A 47 6.619 -6.127 6.138 1.00 0.00 O ATOM 0 H TYR A 47 5.718 -1.475 7.170 1.00 0.00 H new ATOM 0 HA TYR A 47 3.381 0.178 6.324 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.620 -1.910 8.120 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.277 -1.793 6.405 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.426 -2.344 4.849 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.810 -3.773 8.849 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.971 -4.235 4.408 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.353 -5.667 8.413 1.00 0.00 H new ATOM 0 HH TYR A 47 6.690 -6.684 6.941 1.00 0.00 H new ATOM 574 N ASN A 48 4.777 0.941 8.807 1.00 0.00 N ATOM 575 CA ASN A 48 4.771 1.570 10.144 1.00 0.00 C ATOM 576 C ASN A 48 4.405 3.042 9.994 1.00 0.00 C ATOM 577 O ASN A 48 3.992 3.697 10.933 1.00 0.00 O ATOM 578 CB ASN A 48 6.156 1.441 10.781 1.00 0.00 C ATOM 579 CG ASN A 48 6.360 0.008 11.274 1.00 0.00 C ATOM 580 OD1 ASN A 48 5.847 -0.370 12.309 1.00 0.00 O ATOM 581 ND2 ASN A 48 7.092 -0.813 10.571 1.00 0.00 N ATOM 0 H ASN A 48 5.586 1.155 8.224 1.00 0.00 H new ATOM 0 HA ASN A 48 4.042 1.073 10.784 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.927 1.700 10.056 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.252 2.140 11.612 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.233 -1.771 10.890 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.523 -0.496 9.702 1.00 0.00 H new ATOM 588 N ILE A 49 4.541 3.565 8.807 1.00 0.00 N ATOM 589 CA ILE A 49 4.190 4.996 8.586 1.00 0.00 C ATOM 590 C ILE A 49 2.664 5.108 8.557 1.00 0.00 C ATOM 591 O ILE A 49 2.097 6.106 8.955 1.00 0.00 O ATOM 592 CB ILE A 49 4.827 5.532 7.274 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.754 5.893 6.237 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.770 4.494 6.662 1.00 0.00 C ATOM 595 CD1 ILE A 49 3.070 4.622 5.733 1.00 0.00 C ATOM 0 H ILE A 49 4.878 3.066 7.984 1.00 0.00 H new ATOM 0 HA ILE A 49 4.588 5.609 9.395 1.00 0.00 H new ATOM 0 HB ILE A 49 5.388 6.429 7.537 1.00 0.00 H new ATOM 0 HG12 ILE A 49 3.017 6.562 6.681 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.207 6.428 5.403 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.204 4.892 5.745 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.566 4.264 7.370 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.213 3.585 6.435 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.310 4.885 4.998 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.811 3.969 5.272 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.601 4.105 6.570 1.00 0.00 H new ATOM 607 N ARG A 50 1.996 4.083 8.102 1.00 0.00 N ATOM 608 CA ARG A 50 0.511 4.131 8.069 1.00 0.00 C ATOM 609 C ARG A 50 0.017 4.455 9.475 1.00 0.00 C ATOM 610 O ARG A 50 -0.815 5.318 9.669 1.00 0.00 O ATOM 611 CB ARG A 50 -0.042 2.775 7.626 1.00 0.00 C ATOM 612 CG ARG A 50 -0.498 2.859 6.168 1.00 0.00 C ATOM 613 CD ARG A 50 -1.032 1.498 5.723 1.00 0.00 C ATOM 614 NE ARG A 50 -0.074 0.878 4.765 1.00 0.00 N ATOM 615 CZ ARG A 50 -0.408 0.731 3.512 1.00 0.00 C ATOM 616 NH1 ARG A 50 -1.559 0.200 3.201 1.00 0.00 N ATOM 617 NH2 ARG A 50 0.409 1.115 2.570 1.00 0.00 N ATOM 0 H ARG A 50 2.414 3.220 7.754 1.00 0.00 H new ATOM 0 HA ARG A 50 0.173 4.891 7.364 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.723 2.006 7.735 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.878 2.486 8.263 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -1.273 3.618 6.061 1.00 0.00 H new ATOM 0 HG3 ARG A 50 0.334 3.161 5.532 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.170 0.849 6.588 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -2.009 1.614 5.253 1.00 0.00 H new ATOM 0 HE ARG A 50 0.843 0.569 5.088 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -2.198 -0.100 3.937 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -1.820 0.085 2.222 1.00 0.00 H new ATOM 0 HH21 ARG A 50 1.309 1.530 2.813 1.00 0.00 H new ATOM 0 HH22 ARG A 50 0.148 1.000 1.591 1.00 0.00 H new ATOM 631 N SER A 51 0.547 3.782 10.461 1.00 0.00 N ATOM 632 CA SER A 51 0.127 4.069 11.857 1.00 0.00 C ATOM 633 C SER A 51 0.547 5.497 12.195 1.00 0.00 C ATOM 634 O SER A 51 -0.187 6.243 12.813 1.00 0.00 O ATOM 635 CB SER A 51 0.807 3.088 12.813 1.00 0.00 C ATOM 636 OG SER A 51 0.236 3.223 14.108 1.00 0.00 O ATOM 0 H SER A 51 1.249 3.050 10.358 1.00 0.00 H new ATOM 0 HA SER A 51 -0.953 3.960 11.957 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.683 2.067 12.453 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.878 3.285 12.853 1.00 0.00 H new ATOM 0 HG SER A 51 0.668 2.595 14.723 1.00 0.00 H new ATOM 642 N HIS A 52 1.719 5.889 11.775 1.00 0.00 N ATOM 643 CA HIS A 52 2.179 7.278 12.052 1.00 0.00 C ATOM 644 C HIS A 52 1.046 8.231 11.677 1.00 0.00 C ATOM 645 O HIS A 52 0.771 9.193 12.368 1.00 0.00 O ATOM 646 CB HIS A 52 3.458 7.569 11.223 1.00 0.00 C ATOM 647 CG HIS A 52 3.389 8.931 10.565 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.276 9.951 10.871 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.520 9.460 9.640 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.916 11.032 10.152 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.848 10.786 9.386 1.00 0.00 N ATOM 0 H HIS A 52 2.376 5.309 11.253 1.00 0.00 H new ATOM 0 HA HIS A 52 2.426 7.410 13.105 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.333 7.520 11.871 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.582 6.800 10.460 1.00 0.00 H new ATOM 0 HD1 HIS A 52 5.059 9.894 11.522 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.703 8.924 9.179 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.428 11.982 10.190 1.00 0.00 H new ATOM 659 N ILE A 53 0.381 7.962 10.592 1.00 0.00 N ATOM 660 CA ILE A 53 -0.738 8.839 10.177 1.00 0.00 C ATOM 661 C ILE A 53 -1.897 8.630 11.145 1.00 0.00 C ATOM 662 O ILE A 53 -2.588 9.550 11.508 1.00 0.00 O ATOM 663 CB ILE A 53 -1.192 8.458 8.759 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.031 8.615 7.775 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.344 9.363 8.332 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.546 8.489 6.338 1.00 0.00 C ATOM 0 H ILE A 53 0.566 7.171 9.975 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.418 9.881 10.185 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.522 7.419 8.759 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.448 9.584 7.915 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.726 7.855 7.967 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.666 9.092 7.326 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -3.177 9.242 9.024 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -2.013 10.402 8.340 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.285 8.602 5.642 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.004 7.510 6.200 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.286 9.266 6.147 1.00 0.00 H new ATOM 678 N GLN A 54 -2.113 7.421 11.566 1.00 0.00 N ATOM 679 CA GLN A 54 -3.238 7.154 12.504 1.00 0.00 C ATOM 680 C GLN A 54 -3.111 8.034 13.742 1.00 0.00 C ATOM 681 O GLN A 54 -4.099 8.474 14.296 1.00 0.00 O ATOM 682 CB GLN A 54 -3.231 5.686 12.929 1.00 0.00 C ATOM 683 CG GLN A 54 -3.182 4.780 11.696 1.00 0.00 C ATOM 684 CD GLN A 54 -4.480 4.921 10.902 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.400 5.590 11.331 1.00 0.00 O ATOM 686 NE2 GLN A 54 -4.594 4.311 9.755 1.00 0.00 N ATOM 0 H GLN A 54 -1.561 6.604 11.303 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.174 7.380 11.993 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.371 5.489 13.569 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -4.122 5.465 13.516 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.331 5.047 11.070 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.041 3.743 12.000 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.821 3.750 9.397 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -5.456 4.395 9.216 1.00 0.00 H new ATOM 695 N THR A 55 -1.921 8.296 14.194 1.00 0.00 N ATOM 696 CA THR A 55 -1.784 9.145 15.405 1.00 0.00 C ATOM 697 C THR A 55 -1.969 10.610 15.030 1.00 0.00 C ATOM 698 O THR A 55 -2.661 11.349 15.701 1.00 0.00 O ATOM 699 CB THR A 55 -0.402 8.939 16.030 1.00 0.00 C ATOM 700 OG1 THR A 55 0.006 7.591 15.841 1.00 0.00 O ATOM 701 CG2 THR A 55 -0.464 9.250 17.526 1.00 0.00 C ATOM 0 H THR A 55 -1.048 7.965 13.784 1.00 0.00 H new ATOM 0 HA THR A 55 -2.548 8.862 16.129 1.00 0.00 H new ATOM 0 HB THR A 55 0.315 9.606 15.552 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.892 7.458 16.239 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.521 9.103 17.969 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.776 10.284 17.670 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.181 8.585 18.007 1.00 0.00 H new ATOM 709 N HIS A 56 -1.359 11.041 13.969 1.00 0.00 N ATOM 710 CA HIS A 56 -1.507 12.456 13.569 1.00 0.00 C ATOM 711 C HIS A 56 -2.601 12.574 12.512 1.00 0.00 C ATOM 712 O HIS A 56 -2.708 13.556 11.807 1.00 0.00 O ATOM 713 CB HIS A 56 -0.144 12.976 13.101 1.00 0.00 C ATOM 714 CG HIS A 56 -0.011 13.113 11.606 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.468 14.225 10.913 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.711 12.385 10.707 1.00 0.00 C ATOM 717 CE1 HIS A 56 0.020 14.141 9.656 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.748 13.035 9.481 1.00 0.00 N ATOM 0 H HIS A 56 -0.765 10.474 13.363 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.821 13.079 14.407 1.00 0.00 H new ATOM 0 HB2 HIS A 56 0.038 13.947 13.560 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.632 12.302 13.463 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.062 14.967 11.283 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.186 11.438 10.919 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.157 14.878 8.887 1.00 0.00 H new ATOM 726 N LEU A 57 -3.439 11.570 12.431 1.00 0.00 N ATOM 727 CA LEU A 57 -4.563 11.602 11.460 1.00 0.00 C ATOM 728 C LEU A 57 -5.737 10.774 12.007 1.00 0.00 C ATOM 729 O LEU A 57 -6.716 10.557 11.321 1.00 0.00 O ATOM 730 CB LEU A 57 -4.104 11.017 10.120 1.00 0.00 C ATOM 731 CG LEU A 57 -5.010 11.504 8.986 1.00 0.00 C ATOM 732 CD1 LEU A 57 -5.234 13.010 9.114 1.00 0.00 C ATOM 733 CD2 LEU A 57 -4.335 11.207 7.645 1.00 0.00 C ATOM 0 H LEU A 57 -3.388 10.726 13.002 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.883 12.633 11.312 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.073 11.311 9.922 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.122 9.928 10.166 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.970 10.991 9.042 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.879 13.352 8.305 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -5.707 13.227 10.072 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.276 13.527 9.057 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.974 11.551 6.832 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.377 11.725 7.597 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.172 10.133 7.549 1.00 0.00 H new