USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 462 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 57 THR OG1 : rot -95:sc= 0.329 USER MOD Set 1.2: A 60 GLN : amide:sc= 0.315 K(o=0.64,f=-1.2) USER MOD Set 2.1: A 46 GLN : amide:sc= -2.36! C(o=-1.1!,f=-13!) USER MOD Set 2.2: A 76 LYS NZ :NH3+ 162:sc= 1.25 (180deg=0) USER MOD Set 3.1: A 24 THR OG1 : rot 41:sc= 0.326 USER MOD Set 3.2: A 33 THR OG1 : rot 25:sc= 0.0593 USER MOD Single : A 21 LYS NZ :NH3+ -165:sc= 1.15 (180deg=1.06) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.262 K(o=-0.26,f=-3.7!) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.172 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 1.15 K(o=1.2,f=-3!) USER MOD Single : A 56 LYS NZ :NH3+ 160:sc= 0.992 (180deg=-0.0377) USER MOD Single : A 59 GLN : amide:sc= 0.941 K(o=0.94,f=-0.19) USER MOD Single : A 69 THR OG1 : rot 67:sc= 0.536 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 CYS SG : rot 75:sc= 1.29 USER MOD Single : A 84 ASN : amide:sc= 1.85 K(o=1.8,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 20 -10.781 0.919 -5.756 1.00 0.00 N ATOM 29 CA LEU A 20 -10.321 -0.362 -5.235 1.00 0.00 C ATOM 30 C LEU A 20 -10.340 -0.328 -3.709 1.00 0.00 C ATOM 31 O LEU A 20 -10.465 0.746 -3.115 1.00 0.00 O ATOM 32 CB LEU A 20 -8.906 -0.659 -5.752 1.00 0.00 C ATOM 33 CG LEU A 20 -8.380 -2.071 -5.476 1.00 0.00 C ATOM 34 CD1 LEU A 20 -9.264 -3.117 -6.140 1.00 0.00 C ATOM 35 CD2 LEU A 20 -6.944 -2.205 -5.961 1.00 0.00 C ATOM 0 HA LEU A 20 -10.986 -1.155 -5.577 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -8.889 -0.489 -6.829 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.218 0.059 -5.305 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.403 -2.240 -4.399 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.871 -4.112 -5.930 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.278 -3.038 -5.749 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.277 -2.952 -7.217 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.584 -3.214 -5.758 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.903 -2.014 -7.033 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.315 -1.484 -5.440 1.00 0.00 H new ATOM 47 N LYS A 21 -10.245 -1.491 -3.076 1.00 0.00 N ATOM 48 CA LYS A 21 -10.215 -1.569 -1.622 1.00 0.00 C ATOM 49 C LYS A 21 -8.849 -2.015 -1.123 1.00 0.00 C ATOM 50 O LYS A 21 -8.534 -3.209 -1.108 1.00 0.00 O ATOM 51 CB LYS A 21 -11.272 -2.544 -1.115 1.00 0.00 C ATOM 52 CG LYS A 21 -12.698 -2.041 -1.235 1.00 0.00 C ATOM 53 CD LYS A 21 -13.666 -3.201 -1.385 1.00 0.00 C ATOM 54 CE LYS A 21 -13.443 -4.268 -0.331 1.00 0.00 C ATOM 55 NZ LYS A 21 -13.933 -5.593 -0.792 1.00 0.00 N ATOM 0 H LYS A 21 -10.187 -2.393 -3.548 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.424 -0.570 -1.238 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.182 -3.479 -1.668 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.067 -2.772 -0.069 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.958 -1.456 -0.353 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.783 -1.376 -2.095 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.689 -2.831 -1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.553 -3.641 -2.376 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.381 -4.333 -0.095 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.957 -3.987 0.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.005 -6.238 0.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.870 -5.483 -1.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.268 -5.986 -1.489 1.00 0.00 H new ATOM 69 N CYS A 22 -8.041 -1.062 -0.712 1.00 0.00 N ATOM 70 CA CYS A 22 -6.755 -1.391 -0.135 1.00 0.00 C ATOM 71 C CYS A 22 -6.802 -1.122 1.362 1.00 0.00 C ATOM 72 O CYS A 22 -7.603 -0.307 1.822 1.00 0.00 O ATOM 73 CB CYS A 22 -5.642 -0.566 -0.789 1.00 0.00 C ATOM 74 SG CYS A 22 -5.701 -0.532 -2.613 1.00 0.00 S ATOM 0 H CYS A 22 -8.247 -0.065 -0.765 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.539 -2.445 -0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.698 0.457 -0.417 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.678 -0.967 -0.476 1.00 0.00 H new ATOM 79 N PHE A 23 -5.981 -1.829 2.125 1.00 0.00 N ATOM 80 CA PHE A 23 -5.904 -1.565 3.553 1.00 0.00 C ATOM 81 C PHE A 23 -5.197 -0.246 3.807 1.00 0.00 C ATOM 82 O PHE A 23 -4.174 0.044 3.186 1.00 0.00 O ATOM 83 CB PHE A 23 -5.160 -2.681 4.286 1.00 0.00 C ATOM 84 CG PHE A 23 -5.977 -3.914 4.541 1.00 0.00 C ATOM 85 CD1 PHE A 23 -7.051 -3.876 5.415 1.00 0.00 C ATOM 86 CD2 PHE A 23 -5.662 -5.112 3.923 1.00 0.00 C ATOM 87 CE1 PHE A 23 -7.798 -5.010 5.666 1.00 0.00 C ATOM 88 CE2 PHE A 23 -6.404 -6.250 4.173 1.00 0.00 C ATOM 89 CZ PHE A 23 -7.474 -6.199 5.045 1.00 0.00 C ATOM 0 H PHE A 23 -5.371 -2.574 1.788 1.00 0.00 H new ATOM 0 HA PHE A 23 -6.924 -1.517 3.933 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.281 -2.957 3.703 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.801 -2.295 5.240 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -7.307 -2.949 5.906 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.828 -5.157 3.239 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.635 -4.966 6.347 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.148 -7.180 3.687 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.056 -7.088 5.240 1.00 0.00 H new ATOM 99 N THR A 24 -5.755 0.554 4.693 1.00 0.00 N ATOM 100 CA THR A 24 -5.087 1.763 5.130 1.00 0.00 C ATOM 101 C THR A 24 -4.756 1.656 6.610 1.00 0.00 C ATOM 102 O THR A 24 -5.655 1.508 7.439 1.00 0.00 O ATOM 103 CB THR A 24 -5.960 3.008 4.889 1.00 0.00 C ATOM 104 OG1 THR A 24 -7.261 2.806 5.459 1.00 0.00 O ATOM 105 CG2 THR A 24 -6.086 3.305 3.401 1.00 0.00 C ATOM 0 H THR A 24 -6.665 0.390 5.123 1.00 0.00 H new ATOM 0 HA THR A 24 -4.172 1.872 4.548 1.00 0.00 H new ATOM 0 HB THR A 24 -5.482 3.862 5.368 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.172 2.367 6.331 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.707 4.189 3.258 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.096 3.485 2.981 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.544 2.454 2.898 1.00 0.00 H new ATOM 113 N ARG A 25 -3.477 1.701 6.943 1.00 0.00 N ATOM 114 CA ARG A 25 -3.087 1.561 8.336 1.00 0.00 C ATOM 115 C ARG A 25 -3.004 2.918 9.020 1.00 0.00 C ATOM 116 O ARG A 25 -2.129 3.730 8.718 1.00 0.00 O ATOM 117 CB ARG A 25 -1.750 0.825 8.464 1.00 0.00 C ATOM 118 CG ARG A 25 -1.234 0.767 9.893 1.00 0.00 C ATOM 119 CD ARG A 25 0.013 -0.092 10.013 1.00 0.00 C ATOM 120 NE ARG A 25 0.660 0.074 11.316 1.00 0.00 N ATOM 121 CZ ARG A 25 0.663 -0.853 12.275 1.00 0.00 C ATOM 122 NH1 ARG A 25 0.102 -2.037 12.069 1.00 0.00 N ATOM 123 NH2 ARG A 25 1.230 -0.597 13.447 1.00 0.00 N ATOM 0 H ARG A 25 -2.707 1.830 6.286 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.856 0.969 8.832 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.863 -0.190 8.084 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.009 1.319 7.836 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.014 1.776 10.240 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.013 0.369 10.544 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.251 -1.140 9.868 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.715 0.172 9.222 1.00 0.00 H new ATOM 0 HE ARG A 25 1.139 0.955 11.502 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.336 -2.244 11.172 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.109 -2.740 12.808 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.665 0.310 13.616 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.231 -1.307 14.179 1.00 0.00 H new ATOM 182 N ARG A 30 -5.936 -1.563 10.493 1.00 0.00 N ATOM 183 CA ARG A 30 -5.912 -1.641 9.049 1.00 0.00 C ATOM 184 C ARG A 30 -7.342 -1.654 8.526 1.00 0.00 C ATOM 185 O ARG A 30 -8.090 -2.609 8.737 1.00 0.00 O ATOM 186 CB ARG A 30 -5.140 -2.888 8.609 1.00 0.00 C ATOM 187 CG ARG A 30 -5.672 -4.187 9.196 1.00 0.00 C ATOM 188 CD ARG A 30 -4.625 -5.283 9.156 1.00 0.00 C ATOM 189 NE ARG A 30 -3.554 -5.045 10.126 1.00 0.00 N ATOM 190 CZ ARG A 30 -2.260 -5.003 9.815 1.00 0.00 C ATOM 191 NH1 ARG A 30 -1.875 -5.131 8.553 1.00 0.00 N ATOM 192 NH2 ARG A 30 -1.353 -4.815 10.764 1.00 0.00 N ATOM 0 HA ARG A 30 -5.402 -0.772 8.634 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.168 -2.955 7.521 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.094 -2.774 8.894 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.987 -4.020 10.226 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.554 -4.504 8.640 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.096 -6.244 9.363 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.201 -5.345 8.154 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.816 -4.902 11.101 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.570 -5.262 7.818 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.883 -5.099 8.317 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.646 -4.702 11.734 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.362 -4.783 10.523 1.00 0.00 H new ATOM 206 N THR A 31 -7.714 -0.594 7.842 1.00 0.00 N ATOM 207 CA THR A 31 -9.100 -0.438 7.451 1.00 0.00 C ATOM 208 C THR A 31 -9.302 -0.753 5.972 1.00 0.00 C ATOM 209 O THR A 31 -8.496 -0.356 5.129 1.00 0.00 O ATOM 210 CB THR A 31 -9.571 1.003 7.729 1.00 0.00 C ATOM 211 OG1 THR A 31 -8.857 1.546 8.851 1.00 0.00 O ATOM 212 CG2 THR A 31 -11.066 1.042 8.009 1.00 0.00 C ATOM 0 H THR A 31 -7.092 0.159 7.549 1.00 0.00 H new ATOM 0 HA THR A 31 -9.688 -1.142 8.040 1.00 0.00 H new ATOM 0 HB THR A 31 -9.368 1.603 6.842 1.00 0.00 H new ATOM 0 HG1 THR A 31 -9.161 2.462 9.020 1.00 0.00 H new ATOM 0 HG21 THR A 31 -11.373 2.070 8.202 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.608 0.657 7.145 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.289 0.427 8.881 1.00 0.00 H new ATOM 220 N VAL A 32 -10.363 -1.493 5.663 1.00 0.00 N ATOM 221 CA VAL A 32 -10.762 -1.662 4.276 1.00 0.00 C ATOM 222 C VAL A 32 -11.434 -0.390 3.796 1.00 0.00 C ATOM 223 O VAL A 32 -12.560 -0.084 4.193 1.00 0.00 O ATOM 224 CB VAL A 32 -11.734 -2.851 4.072 1.00 0.00 C ATOM 225 CG1 VAL A 32 -12.382 -2.796 2.696 1.00 0.00 C ATOM 226 CG2 VAL A 32 -11.018 -4.176 4.239 1.00 0.00 C ATOM 0 H VAL A 32 -10.950 -1.976 6.343 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.860 -1.875 3.702 1.00 0.00 H new ATOM 0 HB VAL A 32 -12.509 -2.770 4.834 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -13.059 -3.642 2.579 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -12.942 -1.866 2.594 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -11.610 -2.841 1.928 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.725 -4.993 4.090 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.216 -4.252 3.504 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.597 -4.238 5.243 1.00 0.00 H new ATOM 236 N THR A 33 -10.739 0.362 2.971 1.00 0.00 N ATOM 237 CA THR A 33 -11.314 1.580 2.452 1.00 0.00 C ATOM 238 C THR A 33 -11.366 1.552 0.941 1.00 0.00 C ATOM 239 O THR A 33 -10.388 1.199 0.282 1.00 0.00 O ATOM 240 CB THR A 33 -10.524 2.820 2.899 1.00 0.00 C ATOM 241 OG1 THR A 33 -9.141 2.667 2.561 1.00 0.00 O ATOM 242 CG2 THR A 33 -10.661 3.042 4.397 1.00 0.00 C ATOM 0 H THR A 33 -9.793 0.156 2.651 1.00 0.00 H new ATOM 0 HA THR A 33 -12.325 1.644 2.854 1.00 0.00 H new ATOM 0 HB THR A 33 -10.933 3.688 2.381 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.055 2.048 1.806 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.093 3.926 4.687 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.712 3.187 4.649 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.277 2.172 4.930 1.00 0.00 H new ATOM 250 N THR A 34 -12.517 1.895 0.402 1.00 0.00 N ATOM 251 CA THR A 34 -12.613 2.115 -1.020 1.00 0.00 C ATOM 252 C THR A 34 -11.920 3.430 -1.349 1.00 0.00 C ATOM 253 O THR A 34 -12.325 4.495 -0.880 1.00 0.00 O ATOM 254 CB THR A 34 -14.087 2.131 -1.488 1.00 0.00 C ATOM 255 OG1 THR A 34 -14.191 2.626 -2.830 1.00 0.00 O ATOM 256 CG2 THR A 34 -14.947 2.968 -0.551 1.00 0.00 C ATOM 0 H THR A 34 -13.386 2.025 0.920 1.00 0.00 H new ATOM 0 HA THR A 34 -12.124 1.297 -1.550 1.00 0.00 H new ATOM 0 HB THR A 34 -14.453 1.105 -1.467 1.00 0.00 H new ATOM 0 HG1 THR A 34 -15.131 2.626 -3.107 1.00 0.00 H new ATOM 0 HG21 THR A 34 -15.979 2.963 -0.902 1.00 0.00 H new ATOM 0 HG22 THR A 34 -14.904 2.549 0.454 1.00 0.00 H new ATOM 0 HG23 THR A 34 -14.575 3.992 -0.533 1.00 0.00 H new ATOM 264 N CYS A 35 -10.862 3.351 -2.126 1.00 0.00 N ATOM 265 CA CYS A 35 -10.055 4.522 -2.408 1.00 0.00 C ATOM 266 C CYS A 35 -10.639 5.261 -3.602 1.00 0.00 C ATOM 267 O CYS A 35 -11.644 4.824 -4.169 1.00 0.00 O ATOM 268 CB CYS A 35 -8.610 4.092 -2.679 1.00 0.00 C ATOM 269 SG CYS A 35 -8.204 2.444 -2.008 1.00 0.00 S ATOM 0 H CYS A 35 -10.540 2.493 -2.573 1.00 0.00 H new ATOM 0 HA CYS A 35 -10.058 5.195 -1.551 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.435 4.091 -3.755 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.933 4.829 -2.247 1.00 0.00 H new ATOM 274 N ALA A 36 -10.044 6.388 -3.972 1.00 0.00 N ATOM 275 CA ALA A 36 -10.544 7.108 -5.131 1.00 0.00 C ATOM 276 C ALA A 36 -10.310 6.270 -6.383 1.00 0.00 C ATOM 277 O ALA A 36 -9.488 5.353 -6.377 1.00 0.00 O ATOM 278 CB ALA A 36 -9.899 8.481 -5.234 1.00 0.00 C ATOM 0 H ALA A 36 -9.242 6.810 -3.504 1.00 0.00 H new ATOM 0 HA ALA A 36 -11.616 7.273 -5.025 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.289 9.001 -6.109 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.126 9.058 -4.338 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -8.819 8.369 -5.329 1.00 0.00 H new ATOM 284 N GLU A 37 -11.026 6.575 -7.453 1.00 0.00 N ATOM 285 CA GLU A 37 -11.098 5.657 -8.579 1.00 0.00 C ATOM 286 C GLU A 37 -9.879 5.745 -9.491 1.00 0.00 C ATOM 287 O GLU A 37 -9.736 4.957 -10.432 1.00 0.00 O ATOM 288 CB GLU A 37 -12.375 5.902 -9.362 1.00 0.00 C ATOM 289 CG GLU A 37 -12.254 6.930 -10.468 1.00 0.00 C ATOM 290 CD GLU A 37 -13.312 6.721 -11.523 1.00 0.00 C ATOM 291 OE1 GLU A 37 -13.326 5.620 -12.119 1.00 0.00 O ATOM 292 OE2 GLU A 37 -14.135 7.627 -11.733 1.00 0.00 O ATOM 0 H GLU A 37 -11.558 7.438 -7.566 1.00 0.00 H new ATOM 0 HA GLU A 37 -11.107 4.645 -8.174 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -12.705 4.958 -9.797 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -13.153 6.223 -8.670 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -12.347 7.932 -10.049 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -11.265 6.865 -10.922 1.00 0.00 H new ATOM 299 N GLU A 38 -9.017 6.706 -9.231 1.00 0.00 N ATOM 300 CA GLU A 38 -7.755 6.770 -9.954 1.00 0.00 C ATOM 301 C GLU A 38 -6.756 5.783 -9.355 1.00 0.00 C ATOM 302 O GLU A 38 -5.899 5.232 -10.055 1.00 0.00 O ATOM 303 CB GLU A 38 -7.187 8.192 -9.977 1.00 0.00 C ATOM 304 CG GLU A 38 -7.677 9.059 -8.843 1.00 0.00 C ATOM 305 CD GLU A 38 -7.067 8.693 -7.511 1.00 0.00 C ATOM 306 OE1 GLU A 38 -7.600 7.781 -6.854 1.00 0.00 O ATOM 307 OE2 GLU A 38 -6.062 9.308 -7.121 1.00 0.00 O ATOM 0 H GLU A 38 -9.158 7.442 -8.539 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.943 6.488 -10.990 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.099 8.140 -9.939 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.451 8.664 -10.924 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.449 10.101 -9.066 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.762 8.977 -8.774 1.00 0.00 H new ATOM 314 N GLN A 39 -6.892 5.551 -8.058 1.00 0.00 N ATOM 315 CA GLN A 39 -6.023 4.625 -7.356 1.00 0.00 C ATOM 316 C GLN A 39 -6.467 3.187 -7.571 1.00 0.00 C ATOM 317 O GLN A 39 -7.376 2.688 -6.909 1.00 0.00 O ATOM 318 CB GLN A 39 -5.982 4.968 -5.868 1.00 0.00 C ATOM 319 CG GLN A 39 -5.164 6.211 -5.583 1.00 0.00 C ATOM 320 CD GLN A 39 -5.553 6.897 -4.300 1.00 0.00 C ATOM 321 OE1 GLN A 39 -5.023 6.616 -3.234 1.00 0.00 O ATOM 322 NE2 GLN A 39 -6.490 7.802 -4.398 1.00 0.00 N ATOM 0 H GLN A 39 -7.599 5.994 -7.471 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.016 4.722 -7.762 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.999 5.114 -5.504 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.564 4.127 -5.316 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.109 5.941 -5.537 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -5.278 6.911 -6.411 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.907 8.008 -5.306 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -6.804 8.303 -3.567 1.00 0.00 H new ATOM 331 N THR A 40 -5.820 2.537 -8.521 1.00 0.00 N ATOM 332 CA THR A 40 -6.148 1.164 -8.851 1.00 0.00 C ATOM 333 C THR A 40 -5.095 0.196 -8.318 1.00 0.00 C ATOM 334 O THR A 40 -5.079 -0.982 -8.679 1.00 0.00 O ATOM 335 CB THR A 40 -6.279 1.007 -10.373 1.00 0.00 C ATOM 336 OG1 THR A 40 -5.530 2.046 -11.025 1.00 0.00 O ATOM 337 CG2 THR A 40 -7.736 1.073 -10.805 1.00 0.00 C ATOM 0 H THR A 40 -5.065 2.938 -9.077 1.00 0.00 H new ATOM 0 HA THR A 40 -7.099 0.923 -8.377 1.00 0.00 H new ATOM 0 HB THR A 40 -5.884 0.032 -10.658 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.611 1.947 -11.997 1.00 0.00 H new ATOM 0 HG21 THR A 40 -7.800 0.959 -11.887 1.00 0.00 H new ATOM 0 HG22 THR A 40 -8.295 0.272 -10.322 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.158 2.035 -10.516 1.00 0.00 H new ATOM 345 N ARG A 41 -4.208 0.697 -7.468 1.00 0.00 N ATOM 346 CA ARG A 41 -3.225 -0.169 -6.839 1.00 0.00 C ATOM 347 C ARG A 41 -3.215 0.035 -5.338 1.00 0.00 C ATOM 348 O ARG A 41 -3.924 0.886 -4.801 1.00 0.00 O ATOM 349 CB ARG A 41 -1.811 0.042 -7.393 1.00 0.00 C ATOM 350 CG ARG A 41 -1.662 -0.317 -8.851 1.00 0.00 C ATOM 351 CD ARG A 41 -1.786 -1.816 -9.058 1.00 0.00 C ATOM 352 NE ARG A 41 -1.557 -2.202 -10.450 1.00 0.00 N ATOM 353 CZ ARG A 41 -0.473 -2.857 -10.870 1.00 0.00 C ATOM 354 NH1 ARG A 41 0.501 -3.161 -10.015 1.00 0.00 N ATOM 355 NH2 ARG A 41 -0.357 -3.201 -12.150 1.00 0.00 N ATOM 0 H ARG A 41 -4.150 1.680 -7.203 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.522 -1.192 -7.071 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.531 1.086 -7.256 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.110 -0.555 -6.809 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.424 0.199 -9.436 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.694 0.025 -9.216 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.069 -2.330 -8.418 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.780 -2.143 -8.751 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.267 -1.956 -11.140 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.421 -2.893 -9.034 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.328 -3.662 -10.341 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -1.097 -2.964 -12.811 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.472 -3.702 -12.470 1.00 0.00 H new ATOM 369 N CYS A 42 -2.359 -0.723 -4.688 1.00 0.00 N ATOM 370 CA CYS A 42 -2.362 -0.764 -3.230 1.00 0.00 C ATOM 371 C CYS A 42 -0.934 -0.710 -2.712 1.00 0.00 C ATOM 372 O CYS A 42 -0.069 -1.447 -3.180 1.00 0.00 O ATOM 373 CB CYS A 42 -3.041 -2.037 -2.709 1.00 0.00 C ATOM 374 SG CYS A 42 -4.784 -2.247 -3.204 1.00 0.00 S ATOM 0 H CYS A 42 -1.658 -1.315 -5.133 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.923 0.098 -2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.475 -2.900 -3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.987 -2.039 -1.620 1.00 0.00 H new ATOM 379 N LEU A 43 -0.705 0.141 -1.735 1.00 0.00 N ATOM 380 CA LEU A 43 0.634 0.423 -1.253 1.00 0.00 C ATOM 381 C LEU A 43 0.893 -0.272 0.081 1.00 0.00 C ATOM 382 O LEU A 43 0.118 -0.123 1.029 1.00 0.00 O ATOM 383 CB LEU A 43 0.777 1.939 -1.102 1.00 0.00 C ATOM 384 CG LEU A 43 2.195 2.515 -1.128 1.00 0.00 C ATOM 385 CD1 LEU A 43 2.630 2.915 0.262 1.00 0.00 C ATOM 386 CD2 LEU A 43 3.187 1.538 -1.747 1.00 0.00 C ATOM 0 H LEU A 43 -1.440 0.658 -1.251 1.00 0.00 H new ATOM 0 HA LEU A 43 1.367 0.044 -1.965 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.205 2.413 -1.900 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.312 2.230 -0.160 1.00 0.00 H new ATOM 0 HG LEU A 43 2.180 3.406 -1.756 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.640 3.322 0.224 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.949 3.671 0.653 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.615 2.041 0.913 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.182 1.982 -1.748 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.201 0.616 -1.165 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.888 1.316 -2.771 1.00 0.00 H new ATOM 398 N PHE A 44 1.968 -1.049 0.132 1.00 0.00 N ATOM 399 CA PHE A 44 2.437 -1.649 1.375 1.00 0.00 C ATOM 400 C PHE A 44 3.962 -1.620 1.413 1.00 0.00 C ATOM 401 O PHE A 44 4.620 -2.108 0.492 1.00 0.00 O ATOM 402 CB PHE A 44 1.921 -3.088 1.532 1.00 0.00 C ATOM 403 CG PHE A 44 2.602 -3.858 2.636 1.00 0.00 C ATOM 404 CD1 PHE A 44 2.180 -3.762 3.954 1.00 0.00 C ATOM 405 CD2 PHE A 44 3.676 -4.673 2.348 1.00 0.00 C ATOM 406 CE1 PHE A 44 2.828 -4.468 4.956 1.00 0.00 C ATOM 407 CE2 PHE A 44 4.322 -5.378 3.337 1.00 0.00 C ATOM 408 CZ PHE A 44 3.906 -5.279 4.641 1.00 0.00 C ATOM 0 H PHE A 44 2.537 -1.280 -0.683 1.00 0.00 H new ATOM 0 HA PHE A 44 2.044 -1.068 2.209 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.849 -3.061 1.727 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.060 -3.620 0.591 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.339 -3.131 4.202 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.017 -4.760 1.327 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.493 -4.386 5.979 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.160 -6.012 3.086 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.416 -5.830 5.417 1.00 0.00 H new ATOM 418 N VAL A 45 4.516 -1.037 2.468 1.00 0.00 N ATOM 419 CA VAL A 45 5.963 -0.925 2.607 1.00 0.00 C ATOM 420 C VAL A 45 6.430 -1.610 3.898 1.00 0.00 C ATOM 421 O VAL A 45 5.752 -1.521 4.924 1.00 0.00 O ATOM 422 CB VAL A 45 6.400 0.561 2.617 1.00 0.00 C ATOM 423 CG1 VAL A 45 7.917 0.686 2.650 1.00 0.00 C ATOM 424 CG2 VAL A 45 5.825 1.309 1.415 1.00 0.00 C ATOM 0 H VAL A 45 3.986 -0.634 3.240 1.00 0.00 H new ATOM 0 HA VAL A 45 6.424 -1.420 1.752 1.00 0.00 H new ATOM 0 HB VAL A 45 6.003 1.017 3.524 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.195 1.740 2.656 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.302 0.204 3.548 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.341 0.204 1.769 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.147 2.350 1.446 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.181 0.846 0.494 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.736 1.265 1.446 1.00 0.00 H new ATOM 434 N GLN A 46 7.572 -2.304 3.835 1.00 0.00 N ATOM 435 CA GLN A 46 8.130 -2.973 5.013 1.00 0.00 C ATOM 436 C GLN A 46 8.712 -1.958 5.989 1.00 0.00 C ATOM 437 O GLN A 46 9.451 -1.058 5.590 1.00 0.00 O ATOM 438 CB GLN A 46 9.263 -3.945 4.648 1.00 0.00 C ATOM 439 CG GLN A 46 8.924 -5.066 3.677 1.00 0.00 C ATOM 440 CD GLN A 46 7.655 -5.821 4.000 1.00 0.00 C ATOM 441 OE1 GLN A 46 7.001 -6.347 3.097 1.00 0.00 O ATOM 442 NE2 GLN A 46 7.320 -5.907 5.276 1.00 0.00 N ATOM 0 H GLN A 46 8.125 -2.416 2.985 1.00 0.00 H new ATOM 0 HA GLN A 46 7.303 -3.522 5.462 1.00 0.00 H new ATOM 0 HB2 GLN A 46 10.083 -3.366 4.224 1.00 0.00 H new ATOM 0 HB3 GLN A 46 9.634 -4.395 5.569 1.00 0.00 H new ATOM 0 HG2 GLN A 46 8.835 -4.646 2.675 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.754 -5.772 3.654 1.00 0.00 H new ATOM 0 HE21 GLN A 46 7.895 -5.453 5.986 1.00 0.00 H new ATOM 0 HE22 GLN A 46 6.487 -6.427 5.551 1.00 0.00 H new ATOM 451 N LEU A 47 8.398 -2.120 7.267 1.00 0.00 N ATOM 452 CA LEU A 47 8.988 -1.277 8.305 1.00 0.00 C ATOM 453 C LEU A 47 9.545 -2.145 9.430 1.00 0.00 C ATOM 454 O LEU A 47 8.969 -3.176 9.766 1.00 0.00 O ATOM 455 CB LEU A 47 7.967 -0.283 8.885 1.00 0.00 C ATOM 456 CG LEU A 47 7.780 1.031 8.117 1.00 0.00 C ATOM 457 CD1 LEU A 47 9.101 1.775 7.987 1.00 0.00 C ATOM 458 CD2 LEU A 47 7.171 0.786 6.751 1.00 0.00 C ATOM 0 H LEU A 47 7.743 -2.822 7.611 1.00 0.00 H new ATOM 0 HA LEU A 47 9.792 -0.705 7.842 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.000 -0.783 8.946 1.00 0.00 H new ATOM 0 HB3 LEU A 47 8.266 -0.042 9.905 1.00 0.00 H new ATOM 0 HG LEU A 47 7.090 1.653 8.687 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.943 2.704 7.439 1.00 0.00 H new ATOM 0 HD12 LEU A 47 9.490 2.001 8.980 1.00 0.00 H new ATOM 0 HD13 LEU A 47 9.817 1.154 7.449 1.00 0.00 H new ATOM 0 HD21 LEU A 47 7.051 1.736 6.231 1.00 0.00 H new ATOM 0 HD22 LEU A 47 7.826 0.135 6.172 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.197 0.310 6.867 1.00 0.00 H new ATOM 470 N PRO A 48 10.675 -1.737 10.028 1.00 0.00 N ATOM 471 CA PRO A 48 11.320 -2.475 11.124 1.00 0.00 C ATOM 472 C PRO A 48 10.593 -2.324 12.464 1.00 0.00 C ATOM 473 O PRO A 48 11.211 -2.425 13.522 1.00 0.00 O ATOM 474 CB PRO A 48 12.718 -1.840 11.217 1.00 0.00 C ATOM 475 CG PRO A 48 12.838 -0.935 10.036 1.00 0.00 C ATOM 476 CD PRO A 48 11.440 -0.539 9.673 1.00 0.00 C ATOM 0 HA PRO A 48 11.325 -3.546 10.923 1.00 0.00 H new ATOM 0 HB2 PRO A 48 12.833 -1.284 12.148 1.00 0.00 H new ATOM 0 HB3 PRO A 48 13.495 -2.604 11.204 1.00 0.00 H new ATOM 0 HG2 PRO A 48 13.441 -0.059 10.276 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.328 -1.442 9.205 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.107 0.336 10.231 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.348 -0.296 8.614 1.00 0.00 H new ATOM 484 N TYR A 49 9.280 -2.106 12.413 1.00 0.00 N ATOM 485 CA TYR A 49 8.513 -1.877 13.640 1.00 0.00 C ATOM 486 C TYR A 49 7.015 -1.845 13.353 1.00 0.00 C ATOM 487 O TYR A 49 6.195 -2.123 14.228 1.00 0.00 O ATOM 488 CB TYR A 49 8.947 -0.571 14.330 1.00 0.00 C ATOM 489 CG TYR A 49 8.929 0.655 13.435 1.00 0.00 C ATOM 490 CD1 TYR A 49 10.038 0.989 12.666 1.00 0.00 C ATOM 491 CD2 TYR A 49 7.813 1.480 13.365 1.00 0.00 C ATOM 492 CE1 TYR A 49 10.034 2.105 11.852 1.00 0.00 C ATOM 493 CE2 TYR A 49 7.802 2.598 12.552 1.00 0.00 C ATOM 494 CZ TYR A 49 8.914 2.906 11.799 1.00 0.00 C ATOM 495 OH TYR A 49 8.907 4.017 10.988 1.00 0.00 O ATOM 0 H TYR A 49 8.732 -2.083 11.553 1.00 0.00 H new ATOM 0 HA TYR A 49 8.719 -2.709 14.314 1.00 0.00 H new ATOM 0 HB2 TYR A 49 8.292 -0.391 15.183 1.00 0.00 H new ATOM 0 HB3 TYR A 49 9.955 -0.702 14.724 1.00 0.00 H new ATOM 0 HD1 TYR A 49 10.918 0.365 12.706 1.00 0.00 H new ATOM 0 HD2 TYR A 49 6.940 1.244 13.955 1.00 0.00 H new ATOM 0 HE1 TYR A 49 10.904 2.348 11.260 1.00 0.00 H new ATOM 0 HE2 TYR A 49 6.925 3.227 12.507 1.00 0.00 H new ATOM 0 HH TYR A 49 8.043 4.473 11.065 1.00 0.00 H new ATOM 505 N SER A 50 6.660 -1.489 12.129 1.00 0.00 N ATOM 506 CA SER A 50 5.267 -1.440 11.722 1.00 0.00 C ATOM 507 C SER A 50 5.161 -1.748 10.236 1.00 0.00 C ATOM 508 O SER A 50 6.017 -2.437 9.684 1.00 0.00 O ATOM 509 CB SER A 50 4.675 -0.059 12.028 1.00 0.00 C ATOM 510 OG SER A 50 4.688 0.203 13.420 1.00 0.00 O ATOM 0 H SER A 50 7.322 -1.229 11.398 1.00 0.00 H new ATOM 0 HA SER A 50 4.701 -2.186 12.280 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.245 0.709 11.505 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.652 -0.007 11.654 1.00 0.00 H new ATOM 0 HG SER A 50 4.307 1.090 13.590 1.00 0.00 H new ATOM 516 N GLU A 51 4.124 -1.240 9.595 1.00 0.00 N ATOM 517 CA GLU A 51 3.934 -1.467 8.175 1.00 0.00 C ATOM 518 C GLU A 51 3.224 -0.273 7.548 1.00 0.00 C ATOM 519 O GLU A 51 2.489 0.445 8.228 1.00 0.00 O ATOM 520 CB GLU A 51 3.119 -2.746 7.965 1.00 0.00 C ATOM 521 CG GLU A 51 1.760 -2.704 8.643 1.00 0.00 C ATOM 522 CD GLU A 51 1.097 -4.059 8.742 1.00 0.00 C ATOM 523 OE1 GLU A 51 0.553 -4.540 7.730 1.00 0.00 O ATOM 524 OE2 GLU A 51 1.084 -4.636 9.850 1.00 0.00 O ATOM 0 H GLU A 51 3.402 -0.669 10.034 1.00 0.00 H new ATOM 0 HA GLU A 51 4.905 -1.584 7.693 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.980 -2.910 6.896 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.683 -3.596 8.348 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.874 -2.290 9.645 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.107 -2.028 8.091 1.00 0.00 H new ATOM 531 N ILE A 52 3.469 -0.040 6.271 1.00 0.00 N ATOM 532 CA ILE A 52 2.760 1.012 5.562 1.00 0.00 C ATOM 533 C ILE A 52 1.660 0.412 4.705 1.00 0.00 C ATOM 534 O ILE A 52 1.896 -0.540 3.971 1.00 0.00 O ATOM 535 CB ILE A 52 3.704 1.856 4.672 1.00 0.00 C ATOM 536 CG1 ILE A 52 4.654 2.676 5.541 1.00 0.00 C ATOM 537 CG2 ILE A 52 2.907 2.773 3.753 1.00 0.00 C ATOM 538 CD1 ILE A 52 5.656 3.496 4.754 1.00 0.00 C ATOM 0 H ILE A 52 4.145 -0.557 5.709 1.00 0.00 H new ATOM 0 HA ILE A 52 2.330 1.674 6.314 1.00 0.00 H new ATOM 0 HB ILE A 52 4.289 1.176 4.052 1.00 0.00 H new ATOM 0 HG12 ILE A 52 4.068 3.345 6.171 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.194 2.003 6.207 1.00 0.00 H new ATOM 0 HG21 ILE A 52 3.592 3.356 3.137 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.263 2.173 3.110 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.295 3.447 4.353 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.294 4.050 5.443 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.270 2.833 4.144 1.00 0.00 H new ATOM 0 HD13 ILE A 52 5.126 4.196 4.108 1.00 0.00 H new ATOM 550 N GLN A 53 0.465 0.968 4.813 1.00 0.00 N ATOM 551 CA GLN A 53 -0.644 0.502 4.004 1.00 0.00 C ATOM 552 C GLN A 53 -1.416 1.720 3.534 1.00 0.00 C ATOM 553 O GLN A 53 -1.755 2.589 4.340 1.00 0.00 O ATOM 554 CB GLN A 53 -1.559 -0.437 4.796 1.00 0.00 C ATOM 555 CG GLN A 53 -0.842 -1.624 5.421 1.00 0.00 C ATOM 556 CD GLN A 53 -1.803 -2.659 5.966 1.00 0.00 C ATOM 557 OE1 GLN A 53 -2.245 -2.577 7.110 1.00 0.00 O ATOM 558 NE2 GLN A 53 -2.119 -3.654 5.152 1.00 0.00 N ATOM 0 H GLN A 53 0.241 1.735 5.447 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.265 -0.066 3.154 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -2.051 0.133 5.585 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.342 -0.807 4.134 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.197 -2.089 4.675 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.197 -1.272 6.226 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.730 -3.685 4.210 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.751 -4.390 5.467 1.00 0.00 H new ATOM 567 N GLU A 54 -1.694 1.777 2.242 1.00 0.00 N ATOM 568 CA GLU A 54 -2.209 2.992 1.644 1.00 0.00 C ATOM 569 C GLU A 54 -2.706 2.703 0.223 1.00 0.00 C ATOM 570 O GLU A 54 -2.306 1.710 -0.380 1.00 0.00 O ATOM 571 CB GLU A 54 -1.065 4.026 1.653 1.00 0.00 C ATOM 572 CG GLU A 54 -1.201 5.151 0.661 1.00 0.00 C ATOM 573 CD GLU A 54 -2.280 6.159 1.013 1.00 0.00 C ATOM 574 OE1 GLU A 54 -3.462 5.780 1.063 1.00 0.00 O ATOM 575 OE2 GLU A 54 -1.931 7.347 1.205 1.00 0.00 O ATOM 0 H GLU A 54 -1.572 1.000 1.593 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.059 3.384 2.203 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.993 4.453 2.653 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.127 3.506 1.460 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.246 5.670 0.583 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.417 4.731 -0.321 1.00 0.00 H new ATOM 582 N CYS A 55 -3.599 3.534 -0.289 1.00 0.00 N ATOM 583 CA CYS A 55 -4.014 3.426 -1.682 1.00 0.00 C ATOM 584 C CYS A 55 -3.180 4.377 -2.526 1.00 0.00 C ATOM 585 O CYS A 55 -2.888 5.493 -2.100 1.00 0.00 O ATOM 586 CB CYS A 55 -5.500 3.772 -1.839 1.00 0.00 C ATOM 587 SG CYS A 55 -6.613 2.776 -0.799 1.00 0.00 S ATOM 0 H CYS A 55 -4.049 4.286 0.233 1.00 0.00 H new ATOM 0 HA CYS A 55 -3.863 2.399 -2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.643 4.826 -1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.783 3.641 -2.883 1.00 0.00 H new ATOM 592 N LYS A 56 -2.771 3.929 -3.703 1.00 0.00 N ATOM 593 CA LYS A 56 -2.024 4.781 -4.618 1.00 0.00 C ATOM 594 C LYS A 56 -2.371 4.416 -6.054 1.00 0.00 C ATOM 595 O LYS A 56 -2.703 3.266 -6.341 1.00 0.00 O ATOM 596 CB LYS A 56 -0.504 4.632 -4.399 1.00 0.00 C ATOM 597 CG LYS A 56 0.005 5.204 -3.086 1.00 0.00 C ATOM 598 CD LYS A 56 -0.286 6.691 -2.977 1.00 0.00 C ATOM 599 CE LYS A 56 -0.176 7.161 -1.541 1.00 0.00 C ATOM 600 NZ LYS A 56 -1.258 8.121 -1.189 1.00 0.00 N ATOM 0 H LYS A 56 -2.942 2.984 -4.047 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.299 5.818 -4.423 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.246 3.574 -4.444 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.018 5.123 -5.221 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.463 4.679 -2.253 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.079 5.035 -3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.413 7.249 -3.601 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.287 6.898 -3.356 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.221 6.301 -0.873 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.794 7.634 -1.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.365 8.160 -0.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.014 9.066 -1.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.152 7.808 -1.618 1.00 0.00 H new ATOM 614 N THR A 57 -2.319 5.394 -6.949 1.00 0.00 N ATOM 615 CA THR A 57 -2.545 5.118 -8.356 1.00 0.00 C ATOM 616 C THR A 57 -1.412 4.252 -8.873 1.00 0.00 C ATOM 617 O THR A 57 -0.317 4.299 -8.322 1.00 0.00 O ATOM 618 CB THR A 57 -2.632 6.413 -9.187 1.00 0.00 C ATOM 619 OG1 THR A 57 -1.380 7.102 -9.158 1.00 0.00 O ATOM 620 CG2 THR A 57 -3.717 7.332 -8.654 1.00 0.00 C ATOM 0 H THR A 57 -2.125 6.371 -6.728 1.00 0.00 H new ATOM 0 HA THR A 57 -3.499 4.600 -8.457 1.00 0.00 H new ATOM 0 HB THR A 57 -2.877 6.135 -10.212 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.397 7.781 -8.452 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.756 8.238 -9.259 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.680 6.823 -8.700 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.495 7.596 -7.620 1.00 0.00 H new ATOM 628 N VAL A 58 -1.673 3.459 -9.908 1.00 0.00 N ATOM 629 CA VAL A 58 -0.667 2.525 -10.418 1.00 0.00 C ATOM 630 C VAL A 58 0.678 3.235 -10.617 1.00 0.00 C ATOM 631 O VAL A 58 1.716 2.764 -10.151 1.00 0.00 O ATOM 632 CB VAL A 58 -1.076 1.912 -11.781 1.00 0.00 C ATOM 633 CG1 VAL A 58 -0.122 0.792 -12.173 1.00 0.00 C ATOM 634 CG2 VAL A 58 -2.513 1.413 -11.776 1.00 0.00 C ATOM 0 H VAL A 58 -2.562 3.442 -10.408 1.00 0.00 H new ATOM 0 HA VAL A 58 -0.584 1.732 -9.675 1.00 0.00 H new ATOM 0 HB VAL A 58 -1.012 2.706 -12.525 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -0.426 0.374 -13.133 1.00 0.00 H new ATOM 0 HG12 VAL A 58 0.890 1.188 -12.254 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.146 0.011 -11.413 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -2.755 0.992 -12.752 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -2.629 0.646 -11.011 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -3.186 2.243 -11.562 1.00 0.00 H new ATOM 644 N GLN A 59 0.634 4.384 -11.297 1.00 0.00 N ATOM 645 CA GLN A 59 1.844 5.151 -11.590 1.00 0.00 C ATOM 646 C GLN A 59 2.509 5.662 -10.321 1.00 0.00 C ATOM 647 O GLN A 59 3.670 5.354 -10.057 1.00 0.00 O ATOM 648 CB GLN A 59 1.517 6.353 -12.476 1.00 0.00 C ATOM 649 CG GLN A 59 2.597 7.426 -12.426 1.00 0.00 C ATOM 650 CD GLN A 59 2.161 8.741 -13.036 1.00 0.00 C ATOM 651 OE1 GLN A 59 1.362 8.777 -13.971 1.00 0.00 O ATOM 652 NE2 GLN A 59 2.666 9.833 -12.485 1.00 0.00 N ATOM 0 H GLN A 59 -0.226 4.802 -11.654 1.00 0.00 H new ATOM 0 HA GLN A 59 2.527 4.475 -12.104 1.00 0.00 H new ATOM 0 HB2 GLN A 59 1.390 6.018 -13.505 1.00 0.00 H new ATOM 0 HB3 GLN A 59 0.566 6.784 -12.162 1.00 0.00 H new ATOM 0 HG2 GLN A 59 2.886 7.593 -11.388 1.00 0.00 H new ATOM 0 HG3 GLN A 59 3.482 7.066 -12.950 1.00 0.00 H new ATOM 0 HE21 GLN A 59 3.326 9.755 -11.711 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.395 10.752 -12.834 1.00 0.00 H new ATOM 661 N GLN A 60 1.758 6.419 -9.527 1.00 0.00 N ATOM 662 CA GLN A 60 2.321 7.049 -8.342 1.00 0.00 C ATOM 663 C GLN A 60 2.776 5.999 -7.361 1.00 0.00 C ATOM 664 O GLN A 60 3.698 6.216 -6.616 1.00 0.00 O ATOM 665 CB GLN A 60 1.301 7.968 -7.676 1.00 0.00 C ATOM 666 CG GLN A 60 0.916 9.174 -8.514 1.00 0.00 C ATOM 667 CD GLN A 60 -0.257 9.925 -7.924 1.00 0.00 C ATOM 668 OE1 GLN A 60 -1.121 9.335 -7.277 1.00 0.00 O ATOM 669 NE2 GLN A 60 -0.297 11.229 -8.142 1.00 0.00 N ATOM 0 H GLN A 60 0.768 6.609 -9.682 1.00 0.00 H new ATOM 0 HA GLN A 60 3.177 7.648 -8.652 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.403 7.394 -7.450 1.00 0.00 H new ATOM 0 HB3 GLN A 60 1.705 8.314 -6.725 1.00 0.00 H new ATOM 0 HG2 GLN A 60 1.771 9.845 -8.597 1.00 0.00 H new ATOM 0 HG3 GLN A 60 0.667 8.849 -9.524 1.00 0.00 H new ATOM 0 HE21 GLN A 60 0.441 11.678 -8.684 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -1.066 11.785 -7.768 1.00 0.00 H new ATOM 678 N CYS A 61 2.130 4.856 -7.381 1.00 0.00 N ATOM 679 CA CYS A 61 2.491 3.765 -6.496 1.00 0.00 C ATOM 680 C CYS A 61 3.822 3.157 -6.935 1.00 0.00 C ATOM 681 O CYS A 61 4.595 2.681 -6.111 1.00 0.00 O ATOM 682 CB CYS A 61 1.391 2.713 -6.510 1.00 0.00 C ATOM 683 SG CYS A 61 1.366 1.623 -5.061 1.00 0.00 S ATOM 0 H CYS A 61 1.347 4.654 -8.003 1.00 0.00 H new ATOM 0 HA CYS A 61 2.603 4.143 -5.480 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.427 3.216 -6.586 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.503 2.102 -7.406 1.00 0.00 H new ATOM 688 N ALA A 62 4.077 3.157 -8.237 1.00 0.00 N ATOM 689 CA ALA A 62 5.376 2.737 -8.745 1.00 0.00 C ATOM 690 C ALA A 62 6.430 3.791 -8.415 1.00 0.00 C ATOM 691 O ALA A 62 7.579 3.468 -8.113 1.00 0.00 O ATOM 692 CB ALA A 62 5.310 2.494 -10.246 1.00 0.00 C ATOM 0 H ALA A 62 3.409 3.440 -8.954 1.00 0.00 H new ATOM 0 HA ALA A 62 5.656 1.800 -8.263 1.00 0.00 H new ATOM 0 HB1 ALA A 62 6.290 2.181 -10.607 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.579 1.713 -10.456 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.014 3.414 -10.751 1.00 0.00 H new ATOM 698 N GLU A 63 6.014 5.052 -8.465 1.00 0.00 N ATOM 699 CA GLU A 63 6.866 6.173 -8.093 1.00 0.00 C ATOM 700 C GLU A 63 7.267 6.078 -6.617 1.00 0.00 C ATOM 701 O GLU A 63 8.451 6.103 -6.272 1.00 0.00 O ATOM 702 CB GLU A 63 6.112 7.482 -8.369 1.00 0.00 C ATOM 703 CG GLU A 63 5.880 7.749 -9.849 1.00 0.00 C ATOM 704 CD GLU A 63 5.155 9.058 -10.108 1.00 0.00 C ATOM 705 OE1 GLU A 63 3.905 9.062 -10.097 1.00 0.00 O ATOM 706 OE2 GLU A 63 5.831 10.077 -10.339 1.00 0.00 O ATOM 0 H GLU A 63 5.078 5.324 -8.764 1.00 0.00 H new ATOM 0 HA GLU A 63 7.780 6.150 -8.686 1.00 0.00 H new ATOM 0 HB2 GLU A 63 5.150 7.452 -7.858 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.674 8.313 -7.942 1.00 0.00 H new ATOM 0 HG2 GLU A 63 6.840 7.763 -10.365 1.00 0.00 H new ATOM 0 HG3 GLU A 63 5.301 6.929 -10.274 1.00 0.00 H new ATOM 713 N VAL A 64 6.265 5.926 -5.764 1.00 0.00 N ATOM 714 CA VAL A 64 6.451 5.813 -4.354 1.00 0.00 C ATOM 715 C VAL A 64 7.117 4.487 -3.983 1.00 0.00 C ATOM 716 O VAL A 64 7.751 4.364 -2.938 1.00 0.00 O ATOM 717 CB VAL A 64 5.096 5.959 -3.659 1.00 0.00 C ATOM 718 CG1 VAL A 64 4.393 7.243 -4.075 1.00 0.00 C ATOM 719 CG2 VAL A 64 4.242 4.753 -3.910 1.00 0.00 C ATOM 0 H VAL A 64 5.288 5.879 -6.054 1.00 0.00 H new ATOM 0 HA VAL A 64 7.118 6.608 -4.019 1.00 0.00 H new ATOM 0 HB VAL A 64 5.271 6.027 -2.585 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.434 7.315 -3.563 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.012 8.100 -3.808 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.229 7.235 -5.153 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.283 4.876 -3.408 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.079 4.640 -4.982 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.743 3.866 -3.523 1.00 0.00 H new ATOM 729 N LEU A 65 6.930 3.476 -4.817 1.00 0.00 N ATOM 730 CA LEU A 65 7.628 2.225 -4.609 1.00 0.00 C ATOM 731 C LEU A 65 9.123 2.496 -4.614 1.00 0.00 C ATOM 732 O LEU A 65 9.844 2.079 -3.715 1.00 0.00 O ATOM 733 CB LEU A 65 7.292 1.222 -5.716 1.00 0.00 C ATOM 734 CG LEU A 65 7.296 -0.260 -5.314 1.00 0.00 C ATOM 735 CD1 LEU A 65 8.533 -0.638 -4.531 1.00 0.00 C ATOM 736 CD2 LEU A 65 6.034 -0.601 -4.540 1.00 0.00 C ATOM 0 H LEU A 65 6.312 3.498 -5.628 1.00 0.00 H new ATOM 0 HA LEU A 65 7.318 1.800 -3.654 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.306 1.467 -6.112 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.005 1.358 -6.529 1.00 0.00 H new ATOM 0 HG LEU A 65 7.314 -0.848 -6.232 1.00 0.00 H new ATOM 0 HD11 LEU A 65 8.489 -1.695 -4.270 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.419 -0.450 -5.138 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.584 -0.041 -3.620 1.00 0.00 H new ATOM 0 HD21 LEU A 65 6.051 -1.655 -4.262 1.00 0.00 H new ATOM 0 HD22 LEU A 65 5.983 0.011 -3.640 1.00 0.00 H new ATOM 0 HD23 LEU A 65 5.161 -0.404 -5.162 1.00 0.00 H new ATOM 748 N GLU A 66 9.576 3.221 -5.621 1.00 0.00 N ATOM 749 CA GLU A 66 10.996 3.444 -5.797 1.00 0.00 C ATOM 750 C GLU A 66 11.551 4.418 -4.771 1.00 0.00 C ATOM 751 O GLU A 66 12.688 4.271 -4.330 1.00 0.00 O ATOM 752 CB GLU A 66 11.304 3.916 -7.219 1.00 0.00 C ATOM 753 CG GLU A 66 12.790 3.933 -7.540 1.00 0.00 C ATOM 754 CD GLU A 66 13.425 2.561 -7.404 1.00 0.00 C ATOM 755 OE1 GLU A 66 13.774 2.175 -6.267 1.00 0.00 O ATOM 756 OE2 GLU A 66 13.565 1.868 -8.432 1.00 0.00 O ATOM 0 H GLU A 66 8.984 3.662 -6.324 1.00 0.00 H new ATOM 0 HA GLU A 66 11.494 2.488 -5.637 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.794 3.265 -7.929 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.898 4.918 -7.357 1.00 0.00 H new ATOM 0 HG2 GLU A 66 12.936 4.299 -8.556 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.295 4.632 -6.874 1.00 0.00 H new ATOM 763 N GLU A 67 10.754 5.397 -4.372 1.00 0.00 N ATOM 764 CA GLU A 67 11.228 6.361 -3.404 1.00 0.00 C ATOM 765 C GLU A 67 11.615 5.653 -2.100 1.00 0.00 C ATOM 766 O GLU A 67 12.653 5.945 -1.516 1.00 0.00 O ATOM 767 CB GLU A 67 10.164 7.416 -3.156 1.00 0.00 C ATOM 768 CG GLU A 67 8.966 6.832 -2.513 1.00 0.00 C ATOM 769 CD GLU A 67 7.906 7.860 -2.168 1.00 0.00 C ATOM 770 OE1 GLU A 67 7.330 8.458 -3.099 1.00 0.00 O ATOM 771 OE2 GLU A 67 7.649 8.065 -0.964 1.00 0.00 O ATOM 0 H GLU A 67 9.798 5.540 -4.697 1.00 0.00 H new ATOM 0 HA GLU A 67 12.115 6.857 -3.798 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.571 8.204 -2.523 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.882 7.880 -4.101 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.534 6.085 -3.178 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.268 6.313 -1.603 1.00 0.00 H new ATOM 778 N VAL A 68 10.782 4.699 -1.670 1.00 0.00 N ATOM 779 CA VAL A 68 11.055 3.946 -0.449 1.00 0.00 C ATOM 780 C VAL A 68 12.074 2.828 -0.679 1.00 0.00 C ATOM 781 O VAL A 68 12.909 2.547 0.183 1.00 0.00 O ATOM 782 CB VAL A 68 9.758 3.344 0.155 1.00 0.00 C ATOM 783 CG1 VAL A 68 8.804 4.452 0.578 1.00 0.00 C ATOM 784 CG2 VAL A 68 9.068 2.393 -0.825 1.00 0.00 C ATOM 0 H VAL A 68 9.921 4.434 -2.148 1.00 0.00 H new ATOM 0 HA VAL A 68 11.477 4.660 0.258 1.00 0.00 H new ATOM 0 HB VAL A 68 10.041 2.766 1.034 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.900 4.013 0.999 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.285 5.080 1.328 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.543 5.058 -0.290 1.00 0.00 H new ATOM 0 HG21 VAL A 68 8.164 1.991 -0.367 1.00 0.00 H new ATOM 0 HG22 VAL A 68 8.805 2.935 -1.733 1.00 0.00 H new ATOM 0 HG23 VAL A 68 9.743 1.574 -1.074 1.00 0.00 H new ATOM 794 N THR A 69 12.013 2.204 -1.846 1.00 0.00 N ATOM 795 CA THR A 69 12.842 1.045 -2.144 1.00 0.00 C ATOM 796 C THR A 69 14.293 1.451 -2.405 1.00 0.00 C ATOM 797 O THR A 69 15.219 0.696 -2.101 1.00 0.00 O ATOM 798 CB THR A 69 12.242 0.263 -3.329 1.00 0.00 C ATOM 799 OG1 THR A 69 10.939 -0.186 -2.957 1.00 0.00 O ATOM 800 CG2 THR A 69 13.072 -0.938 -3.737 1.00 0.00 C ATOM 0 H THR A 69 11.394 2.483 -2.607 1.00 0.00 H new ATOM 0 HA THR A 69 12.854 0.389 -1.274 1.00 0.00 H new ATOM 0 HB THR A 69 12.215 0.938 -4.185 1.00 0.00 H new ATOM 0 HG1 THR A 69 10.344 0.586 -2.854 1.00 0.00 H new ATOM 0 HG21 THR A 69 12.593 -1.443 -4.576 1.00 0.00 H new ATOM 0 HG22 THR A 69 14.068 -0.608 -4.032 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.152 -1.627 -2.896 1.00 0.00 H new ATOM 808 N ALA A 70 14.490 2.664 -2.912 1.00 0.00 N ATOM 809 CA ALA A 70 15.842 3.181 -3.089 1.00 0.00 C ATOM 810 C ALA A 70 16.496 3.447 -1.735 1.00 0.00 C ATOM 811 O ALA A 70 17.720 3.493 -1.622 1.00 0.00 O ATOM 812 CB ALA A 70 15.827 4.451 -3.929 1.00 0.00 C ATOM 0 H ALA A 70 13.745 3.297 -3.203 1.00 0.00 H new ATOM 0 HA ALA A 70 16.428 2.428 -3.615 1.00 0.00 H new ATOM 0 HB1 ALA A 70 16.846 4.820 -4.049 1.00 0.00 H new ATOM 0 HB2 ALA A 70 15.402 4.234 -4.909 1.00 0.00 H new ATOM 0 HB3 ALA A 70 15.223 5.209 -3.431 1.00 0.00 H new ATOM 818 N ILE A 71 15.667 3.619 -0.707 1.00 0.00 N ATOM 819 CA ILE A 71 16.161 3.819 0.651 1.00 0.00 C ATOM 820 C ILE A 71 16.567 2.481 1.258 1.00 0.00 C ATOM 821 O ILE A 71 17.413 2.414 2.149 1.00 0.00 O ATOM 822 CB ILE A 71 15.095 4.466 1.567 1.00 0.00 C ATOM 823 CG1 ILE A 71 14.393 5.625 0.857 1.00 0.00 C ATOM 824 CG2 ILE A 71 15.736 4.951 2.860 1.00 0.00 C ATOM 825 CD1 ILE A 71 13.303 6.276 1.682 1.00 0.00 C ATOM 0 H ILE A 71 14.650 3.624 -0.790 1.00 0.00 H new ATOM 0 HA ILE A 71 17.017 4.490 0.584 1.00 0.00 H new ATOM 0 HB ILE A 71 14.347 3.710 1.805 1.00 0.00 H new ATOM 0 HG12 ILE A 71 15.134 6.379 0.592 1.00 0.00 H new ATOM 0 HG13 ILE A 71 13.962 5.260 -0.075 1.00 0.00 H new ATOM 0 HG21 ILE A 71 14.975 5.404 3.496 1.00 0.00 H new ATOM 0 HG22 ILE A 71 16.188 4.107 3.381 1.00 0.00 H new ATOM 0 HG23 ILE A 71 16.504 5.690 2.631 1.00 0.00 H new ATOM 0 HD11 ILE A 71 12.852 7.088 1.112 1.00 0.00 H new ATOM 0 HD12 ILE A 71 12.540 5.536 1.926 1.00 0.00 H new ATOM 0 HD13 ILE A 71 13.731 6.672 2.603 1.00 0.00 H new ATOM 837 N GLY A 72 15.959 1.415 0.757 1.00 0.00 N ATOM 838 CA GLY A 72 16.226 0.108 1.313 1.00 0.00 C ATOM 839 C GLY A 72 15.006 -0.479 1.992 1.00 0.00 C ATOM 840 O GLY A 72 15.103 -1.479 2.700 1.00 0.00 O ATOM 0 H GLY A 72 15.293 1.432 -0.016 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.558 -0.563 0.520 1.00 0.00 H new ATOM 0 HA3 GLY A 72 17.042 0.180 2.032 1.00 0.00 H new ATOM 844 N TYR A 73 13.856 0.150 1.779 1.00 0.00 N ATOM 845 CA TYR A 73 12.612 -0.323 2.357 1.00 0.00 C ATOM 846 C TYR A 73 11.773 -1.060 1.320 1.00 0.00 C ATOM 847 O TYR A 73 11.190 -0.442 0.431 1.00 0.00 O ATOM 848 CB TYR A 73 11.819 0.846 2.936 1.00 0.00 C ATOM 849 CG TYR A 73 12.419 1.427 4.195 1.00 0.00 C ATOM 850 CD1 TYR A 73 12.266 0.786 5.417 1.00 0.00 C ATOM 851 CD2 TYR A 73 13.134 2.617 4.162 1.00 0.00 C ATOM 852 CE1 TYR A 73 12.809 1.313 6.572 1.00 0.00 C ATOM 853 CE2 TYR A 73 13.681 3.150 5.313 1.00 0.00 C ATOM 854 CZ TYR A 73 13.516 2.496 6.515 1.00 0.00 C ATOM 855 OH TYR A 73 14.060 3.024 7.664 1.00 0.00 O ATOM 0 H TYR A 73 13.763 0.990 1.208 1.00 0.00 H new ATOM 0 HA TYR A 73 12.856 -1.020 3.159 1.00 0.00 H new ATOM 0 HB2 TYR A 73 11.746 1.631 2.184 1.00 0.00 H new ATOM 0 HB3 TYR A 73 10.803 0.513 3.149 1.00 0.00 H new ATOM 0 HD1 TYR A 73 11.713 -0.140 5.465 1.00 0.00 H new ATOM 0 HD2 TYR A 73 13.264 3.133 3.222 1.00 0.00 H new ATOM 0 HE1 TYR A 73 12.681 0.802 7.515 1.00 0.00 H new ATOM 0 HE2 TYR A 73 14.236 4.076 5.271 1.00 0.00 H new ATOM 0 HH TYR A 73 14.527 3.859 7.451 1.00 0.00 H new ATOM 865 N PRO A 74 11.731 -2.399 1.412 1.00 0.00 N ATOM 866 CA PRO A 74 10.921 -3.244 0.527 1.00 0.00 C ATOM 867 C PRO A 74 9.462 -2.811 0.462 1.00 0.00 C ATOM 868 O PRO A 74 8.810 -2.650 1.491 1.00 0.00 O ATOM 869 CB PRO A 74 11.012 -4.613 1.197 1.00 0.00 C ATOM 870 CG PRO A 74 12.337 -4.604 1.860 1.00 0.00 C ATOM 871 CD PRO A 74 12.498 -3.207 2.380 1.00 0.00 C ATOM 0 HA PRO A 74 11.278 -3.206 -0.502 1.00 0.00 H new ATOM 0 HB2 PRO A 74 10.207 -4.758 1.917 1.00 0.00 H new ATOM 0 HB3 PRO A 74 10.937 -5.419 0.468 1.00 0.00 H new ATOM 0 HG2 PRO A 74 12.379 -5.334 2.668 1.00 0.00 H new ATOM 0 HG3 PRO A 74 13.132 -4.859 1.159 1.00 0.00 H new ATOM 0 HD2 PRO A 74 12.104 -3.105 3.391 1.00 0.00 H new ATOM 0 HD3 PRO A 74 13.546 -2.908 2.414 1.00 0.00 H new ATOM 879 N ALA A 75 8.949 -2.636 -0.742 1.00 0.00 N ATOM 880 CA ALA A 75 7.545 -2.289 -0.891 1.00 0.00 C ATOM 881 C ALA A 75 6.894 -3.095 -2.008 1.00 0.00 C ATOM 882 O ALA A 75 7.578 -3.686 -2.844 1.00 0.00 O ATOM 883 CB ALA A 75 7.391 -0.800 -1.147 1.00 0.00 C ATOM 0 H ALA A 75 9.469 -2.726 -1.615 1.00 0.00 H new ATOM 0 HA ALA A 75 7.036 -2.537 0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.334 -0.557 -1.256 1.00 0.00 H new ATOM 0 HB2 ALA A 75 7.807 -0.242 -0.308 1.00 0.00 H new ATOM 0 HB3 ALA A 75 7.921 -0.531 -2.061 1.00 0.00 H new ATOM 889 N LYS A 76 5.571 -3.142 -1.990 1.00 0.00 N ATOM 890 CA LYS A 76 4.801 -3.823 -3.022 1.00 0.00 C ATOM 891 C LYS A 76 3.590 -2.998 -3.402 1.00 0.00 C ATOM 892 O LYS A 76 3.079 -2.220 -2.594 1.00 0.00 O ATOM 893 CB LYS A 76 4.331 -5.216 -2.571 1.00 0.00 C ATOM 894 CG LYS A 76 4.023 -5.329 -1.082 1.00 0.00 C ATOM 895 CD LYS A 76 5.274 -5.577 -0.247 1.00 0.00 C ATOM 896 CE LYS A 76 5.773 -7.005 -0.373 1.00 0.00 C ATOM 897 NZ LYS A 76 6.934 -7.257 0.525 1.00 0.00 N ATOM 0 H LYS A 76 5.001 -2.711 -1.262 1.00 0.00 H new ATOM 0 HA LYS A 76 5.461 -3.945 -3.881 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.438 -5.484 -3.135 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.100 -5.945 -2.826 1.00 0.00 H new ATOM 0 HG2 LYS A 76 3.539 -4.413 -0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 76 3.315 -6.142 -0.921 1.00 0.00 H new ATOM 0 HD2 LYS A 76 6.060 -4.890 -0.560 1.00 0.00 H new ATOM 0 HD3 LYS A 76 5.059 -5.360 0.799 1.00 0.00 H new ATOM 0 HE2 LYS A 76 4.966 -7.697 -0.130 1.00 0.00 H new ATOM 0 HE3 LYS A 76 6.061 -7.202 -1.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 7.059 -8.282 0.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 7.794 -6.852 0.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 6.761 -6.813 1.449 1.00 0.00 H new ATOM 911 N CYS A 77 3.140 -3.167 -4.632 1.00 0.00 N ATOM 912 CA CYS A 77 1.921 -2.526 -5.072 1.00 0.00 C ATOM 913 C CYS A 77 1.185 -3.426 -6.055 1.00 0.00 C ATOM 914 O CYS A 77 1.413 -3.370 -7.267 1.00 0.00 O ATOM 915 CB CYS A 77 2.209 -1.174 -5.717 1.00 0.00 C ATOM 916 SG CYS A 77 0.748 -0.128 -5.857 1.00 0.00 S ATOM 0 H CYS A 77 3.600 -3.741 -5.339 1.00 0.00 H new ATOM 0 HA CYS A 77 1.293 -2.356 -4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 77 2.966 -0.653 -5.131 1.00 0.00 H new ATOM 0 HB3 CYS A 77 2.629 -1.335 -6.710 1.00 0.00 H new ATOM 921 N CYS A 78 0.320 -4.273 -5.530 1.00 0.00 N ATOM 922 CA CYS A 78 -0.434 -5.179 -6.390 1.00 0.00 C ATOM 923 C CYS A 78 -1.899 -4.750 -6.485 1.00 0.00 C ATOM 924 O CYS A 78 -2.375 -3.959 -5.672 1.00 0.00 O ATOM 925 CB CYS A 78 -0.327 -6.605 -5.853 1.00 0.00 C ATOM 926 SG CYS A 78 -0.684 -6.743 -4.075 1.00 0.00 S ATOM 0 H CYS A 78 0.121 -4.356 -4.533 1.00 0.00 H new ATOM 0 HA CYS A 78 -0.010 -5.142 -7.394 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -1.017 -7.244 -6.404 1.00 0.00 H new ATOM 0 HB3 CYS A 78 0.678 -6.981 -6.043 1.00 0.00 H new ATOM 931 N CYS A 79 -2.603 -5.264 -7.490 1.00 0.00 N ATOM 932 CA CYS A 79 -3.974 -4.832 -7.739 1.00 0.00 C ATOM 933 C CYS A 79 -4.954 -5.940 -7.378 1.00 0.00 C ATOM 934 O CYS A 79 -5.034 -6.951 -8.073 1.00 0.00 O ATOM 935 CB CYS A 79 -4.142 -4.442 -9.210 1.00 0.00 C ATOM 936 SG CYS A 79 -5.741 -3.701 -9.614 1.00 0.00 S ATOM 0 H CYS A 79 -2.253 -5.970 -8.137 1.00 0.00 H new ATOM 0 HA CYS A 79 -4.184 -3.964 -7.115 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -3.353 -3.740 -9.479 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -4.002 -5.330 -9.826 1.00 0.00 H new ATOM 0 HG CYS A 79 -5.776 -2.478 -9.174 1.00 0.00 H new ATOM 942 N GLU A 80 -5.669 -5.730 -6.275 1.00 0.00 N ATOM 943 CA GLU A 80 -6.644 -6.682 -5.743 1.00 0.00 C ATOM 944 C GLU A 80 -7.083 -6.183 -4.373 1.00 0.00 C ATOM 945 O GLU A 80 -6.307 -5.492 -3.701 1.00 0.00 O ATOM 946 CB GLU A 80 -6.024 -8.088 -5.620 1.00 0.00 C ATOM 947 CG GLU A 80 -6.957 -9.140 -5.041 1.00 0.00 C ATOM 948 CD GLU A 80 -8.236 -9.297 -5.840 1.00 0.00 C ATOM 949 OE1 GLU A 80 -9.203 -8.560 -5.556 1.00 0.00 O ATOM 950 OE2 GLU A 80 -8.273 -10.158 -6.744 1.00 0.00 O ATOM 0 H GLU A 80 -5.587 -4.881 -5.716 1.00 0.00 H new ATOM 0 HA GLU A 80 -7.498 -6.755 -6.417 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -5.697 -8.415 -6.607 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -5.134 -8.025 -4.994 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -6.438 -10.098 -5.003 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.206 -8.872 -4.014 1.00 0.00 H new ATOM 957 N ASP A 81 -8.310 -6.488 -3.958 1.00 0.00 N ATOM 958 CA ASP A 81 -8.723 -6.104 -2.614 1.00 0.00 C ATOM 959 C ASP A 81 -7.809 -6.747 -1.598 1.00 0.00 C ATOM 960 O ASP A 81 -7.424 -7.909 -1.738 1.00 0.00 O ATOM 961 CB ASP A 81 -10.162 -6.508 -2.266 1.00 0.00 C ATOM 962 CG ASP A 81 -11.227 -5.665 -2.942 1.00 0.00 C ATOM 963 OD1 ASP A 81 -10.893 -4.607 -3.510 1.00 0.00 O ATOM 964 OD2 ASP A 81 -12.423 -6.038 -2.845 1.00 0.00 O ATOM 0 H ASP A 81 -9.012 -6.981 -4.510 1.00 0.00 H new ATOM 0 HA ASP A 81 -8.667 -5.016 -2.588 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.311 -7.552 -2.543 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -10.294 -6.443 -1.186 1.00 0.00 H new ATOM 969 N LEU A 82 -7.451 -5.975 -0.586 1.00 0.00 N ATOM 970 CA LEU A 82 -6.704 -6.482 0.563 1.00 0.00 C ATOM 971 C LEU A 82 -5.310 -6.960 0.143 1.00 0.00 C ATOM 972 O LEU A 82 -4.616 -7.622 0.915 1.00 0.00 O ATOM 973 CB LEU A 82 -7.455 -7.647 1.257 1.00 0.00 C ATOM 974 CG LEU A 82 -8.967 -7.469 1.533 1.00 0.00 C ATOM 975 CD1 LEU A 82 -9.370 -6.007 1.662 1.00 0.00 C ATOM 976 CD2 LEU A 82 -9.802 -8.192 0.489 1.00 0.00 C ATOM 0 H LEU A 82 -7.668 -4.980 -0.533 1.00 0.00 H new ATOM 0 HA LEU A 82 -6.605 -5.657 1.268 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.330 -8.539 0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -6.962 -7.843 2.209 1.00 0.00 H new ATOM 0 HG LEU A 82 -9.169 -7.928 2.501 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -10.441 -5.940 1.855 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.823 -5.550 2.487 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.135 -5.482 0.736 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -10.860 -8.050 0.708 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.578 -7.789 -0.499 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -9.567 -9.256 0.508 1.00 0.00 H new ATOM 988 N CYS A 83 -4.894 -6.596 -1.069 1.00 0.00 N ATOM 989 CA CYS A 83 -3.647 -7.118 -1.621 1.00 0.00 C ATOM 990 C CYS A 83 -2.434 -6.515 -0.919 1.00 0.00 C ATOM 991 O CYS A 83 -1.399 -7.166 -0.783 1.00 0.00 O ATOM 992 CB CYS A 83 -3.572 -6.847 -3.125 1.00 0.00 C ATOM 993 SG CYS A 83 -2.360 -7.882 -4.013 1.00 0.00 S ATOM 0 H CYS A 83 -5.395 -5.951 -1.680 1.00 0.00 H new ATOM 0 HA CYS A 83 -3.635 -8.195 -1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -4.558 -7.007 -3.561 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.321 -5.798 -3.282 1.00 0.00 H new ATOM 998 N ASN A 84 -2.566 -5.281 -0.444 1.00 0.00 N ATOM 999 CA ASN A 84 -1.456 -4.642 0.259 1.00 0.00 C ATOM 1000 C ASN A 84 -1.430 -5.081 1.721 1.00 0.00 C ATOM 1001 O ASN A 84 -1.177 -4.286 2.628 1.00 0.00 O ATOM 1002 CB ASN A 84 -1.535 -3.114 0.157 1.00 0.00 C ATOM 1003 CG ASN A 84 -2.729 -2.510 0.874 1.00 0.00 C ATOM 1004 OD1 ASN A 84 -3.806 -3.104 0.947 1.00 0.00 O ATOM 1005 ND2 ASN A 84 -2.538 -1.315 1.410 1.00 0.00 N ATOM 0 H ASN A 84 -3.409 -4.713 -0.529 1.00 0.00 H new ATOM 0 HA ASN A 84 -0.529 -4.959 -0.219 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -0.621 -2.685 0.568 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -1.574 -2.832 -0.895 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -3.299 -0.851 1.907 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -1.630 -0.858 1.327 1.00 0.00 H new