USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=13 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 -111:sc= -0.207 USER MOD Set 1.2: A 60 GLN : amide:sc= 0.589 K(o=0.38,f=-1.5) USER MOD Set 2.1: A 46 GLN : amide:sc= -1.16 K(o=-0.0062,f=-10!) USER MOD Set 2.2: A 76 LYS NZ :NH3+ 160:sc= 1.15 (180deg=0) USER MOD Set 3.1: A 24 THR OG1 : rot -95:sc= -0.398 USER MOD Set 3.2: A 33 THR OG1 : rot 26:sc= 1.2 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 K(o=0,f=-1.3) USER MOD Single : A 40 THR OG1 : rot -95:sc= 1.34 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -12:sc= 0.816 USER MOD Single : A 53 GLN : amide:sc= 1.02 K(o=1,f=-4.2!) USER MOD Single : A 56 LYS NZ :NH3+ 163:sc= 1.18 (180deg=0.828) USER MOD Single : A 59 GLN : amide:sc= 1.08 K(o=1.1,f=-0.2) USER MOD Single : A 69 THR OG1 : rot 67:sc= 0.942 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 CYS SG : rot 180:sc= -4.79! USER MOD Single : A 84 ASN : amide:sc= -0.288 K(o=-0.29,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 20 -11.176 -0.173 -5.759 1.00 0.00 N ATOM 29 CA LEU A 20 -10.396 -1.249 -5.172 1.00 0.00 C ATOM 30 C LEU A 20 -10.278 -0.978 -3.683 1.00 0.00 C ATOM 31 O LEU A 20 -10.232 0.181 -3.279 1.00 0.00 O ATOM 32 CB LEU A 20 -9.010 -1.316 -5.820 1.00 0.00 C ATOM 33 CG LEU A 20 -8.166 -2.532 -5.433 1.00 0.00 C ATOM 34 CD1 LEU A 20 -8.834 -3.813 -5.909 1.00 0.00 C ATOM 35 CD2 LEU A 20 -6.765 -2.414 -6.010 1.00 0.00 C ATOM 0 HA LEU A 20 -10.885 -2.209 -5.340 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.133 -1.309 -6.903 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.459 -0.413 -5.556 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.087 -2.567 -4.346 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.222 -4.669 -5.626 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.818 -3.903 -5.449 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.942 -3.786 -6.993 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.179 -3.288 -5.724 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.823 -2.355 -7.097 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.287 -1.514 -5.623 1.00 0.00 H new ATOM 47 N LYS A 21 -10.267 -2.008 -2.855 1.00 0.00 N ATOM 48 CA LYS A 21 -10.209 -1.758 -1.426 1.00 0.00 C ATOM 49 C LYS A 21 -8.842 -2.094 -0.852 1.00 0.00 C ATOM 50 O LYS A 21 -8.499 -3.261 -0.664 1.00 0.00 O ATOM 51 CB LYS A 21 -11.294 -2.536 -0.690 1.00 0.00 C ATOM 52 CG LYS A 21 -12.685 -2.326 -1.262 1.00 0.00 C ATOM 53 CD LYS A 21 -13.750 -2.833 -0.313 1.00 0.00 C ATOM 54 CE LYS A 21 -13.937 -1.884 0.860 1.00 0.00 C ATOM 55 NZ LYS A 21 -14.916 -2.408 1.853 1.00 0.00 N ATOM 0 H LYS A 21 -10.296 -2.989 -3.132 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.383 -0.692 -1.280 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.053 -3.599 -0.722 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.293 -2.241 0.359 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.844 -1.266 -1.458 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.770 -2.843 -2.218 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.693 -2.946 -0.847 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.473 -3.821 0.055 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.977 -1.720 1.350 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.277 -0.916 0.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.013 -1.730 2.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.839 -2.541 1.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.580 -3.319 2.224 1.00 0.00 H new ATOM 69 N CYS A 22 -8.066 -1.066 -0.569 1.00 0.00 N ATOM 70 CA CYS A 22 -6.769 -1.262 0.045 1.00 0.00 C ATOM 71 C CYS A 22 -6.855 -0.905 1.525 1.00 0.00 C ATOM 72 O CYS A 22 -7.697 -0.096 1.924 1.00 0.00 O ATOM 73 CB CYS A 22 -5.713 -0.391 -0.641 1.00 0.00 C ATOM 74 SG CYS A 22 -5.819 -0.363 -2.464 1.00 0.00 S ATOM 0 H CYS A 22 -8.309 -0.093 -0.753 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.477 -2.306 -0.065 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.805 0.629 -0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.724 -0.747 -0.353 1.00 0.00 H new ATOM 79 N PHE A 23 -6.007 -1.518 2.339 1.00 0.00 N ATOM 80 CA PHE A 23 -5.963 -1.187 3.757 1.00 0.00 C ATOM 81 C PHE A 23 -5.345 0.187 3.966 1.00 0.00 C ATOM 82 O PHE A 23 -4.505 0.621 3.179 1.00 0.00 O ATOM 83 CB PHE A 23 -5.146 -2.215 4.540 1.00 0.00 C ATOM 84 CG PHE A 23 -5.802 -3.556 4.686 1.00 0.00 C ATOM 85 CD1 PHE A 23 -6.953 -3.697 5.442 1.00 0.00 C ATOM 86 CD2 PHE A 23 -5.258 -4.677 4.082 1.00 0.00 C ATOM 87 CE1 PHE A 23 -7.551 -4.932 5.592 1.00 0.00 C ATOM 88 CE2 PHE A 23 -5.850 -5.915 4.231 1.00 0.00 C ATOM 89 CZ PHE A 23 -6.999 -6.043 4.987 1.00 0.00 C ATOM 0 H PHE A 23 -5.347 -2.239 2.047 1.00 0.00 H new ATOM 0 HA PHE A 23 -6.990 -1.191 4.122 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.184 -2.348 4.045 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.941 -1.816 5.533 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -7.388 -2.831 5.920 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.361 -4.582 3.488 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.450 -5.029 6.182 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.415 -6.783 3.757 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.464 -7.010 5.104 1.00 0.00 H new ATOM 99 N THR A 24 -5.773 0.864 5.014 1.00 0.00 N ATOM 100 CA THR A 24 -5.144 2.107 5.414 1.00 0.00 C ATOM 101 C THR A 24 -4.622 1.993 6.844 1.00 0.00 C ATOM 102 O THR A 24 -5.322 1.514 7.736 1.00 0.00 O ATOM 103 CB THR A 24 -6.118 3.295 5.290 1.00 0.00 C ATOM 104 OG1 THR A 24 -7.465 2.847 5.481 1.00 0.00 O ATOM 105 CG2 THR A 24 -5.985 3.963 3.929 1.00 0.00 C ATOM 0 H THR A 24 -6.553 0.574 5.603 1.00 0.00 H new ATOM 0 HA THR A 24 -4.306 2.294 4.742 1.00 0.00 H new ATOM 0 HB THR A 24 -5.868 4.025 6.060 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.878 2.672 4.610 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.682 4.799 3.864 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.966 4.329 3.801 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.211 3.240 3.145 1.00 0.00 H new ATOM 113 N ARG A 25 -3.381 2.404 7.045 1.00 0.00 N ATOM 114 CA ARG A 25 -2.722 2.262 8.335 1.00 0.00 C ATOM 115 C ARG A 25 -3.042 3.455 9.236 1.00 0.00 C ATOM 116 O ARG A 25 -2.603 4.571 8.971 1.00 0.00 O ATOM 117 CB ARG A 25 -1.211 2.154 8.115 1.00 0.00 C ATOM 118 CG ARG A 25 -0.443 1.613 9.306 1.00 0.00 C ATOM 119 CD ARG A 25 -0.670 0.121 9.491 1.00 0.00 C ATOM 120 NE ARG A 25 0.196 -0.429 10.530 1.00 0.00 N ATOM 121 CZ ARG A 25 -0.235 -1.206 11.521 1.00 0.00 C ATOM 122 NH1 ARG A 25 -1.497 -1.605 11.542 1.00 0.00 N ATOM 123 NH2 ARG A 25 0.598 -1.606 12.474 1.00 0.00 N ATOM 0 H ARG A 25 -2.805 2.842 6.326 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.085 1.360 8.827 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.026 1.510 7.255 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.821 3.140 7.864 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.621 1.805 9.170 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.750 2.142 10.208 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.713 -0.059 9.752 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.483 -0.396 8.550 1.00 0.00 H new ATOM 0 HE ARG A 25 1.190 -0.204 10.494 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.135 -1.317 10.800 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.831 -2.201 12.300 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.576 -1.318 12.450 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.260 -2.201 13.230 1.00 0.00 H new ATOM 182 N ARG A 30 -5.807 -1.384 10.732 1.00 0.00 N ATOM 183 CA ARG A 30 -5.777 -1.403 9.291 1.00 0.00 C ATOM 184 C ARG A 30 -7.206 -1.320 8.774 1.00 0.00 C ATOM 185 O ARG A 30 -7.988 -2.262 8.905 1.00 0.00 O ATOM 186 CB ARG A 30 -5.062 -2.666 8.796 1.00 0.00 C ATOM 187 CG ARG A 30 -5.619 -3.960 9.374 1.00 0.00 C ATOM 188 CD ARG A 30 -4.621 -5.101 9.259 1.00 0.00 C ATOM 189 NE ARG A 30 -3.519 -4.970 10.218 1.00 0.00 N ATOM 190 CZ ARG A 30 -2.227 -4.953 9.878 1.00 0.00 C ATOM 191 NH1 ARG A 30 -1.872 -4.997 8.603 1.00 0.00 N ATOM 192 NH2 ARG A 30 -1.291 -4.880 10.816 1.00 0.00 N ATOM 0 HA ARG A 30 -5.219 -0.548 8.910 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.130 -2.707 7.709 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.004 -2.594 9.047 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.880 -3.808 10.421 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.538 -4.226 8.852 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.134 -6.048 9.424 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.218 -5.129 8.247 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.754 -4.887 11.207 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.586 -5.044 7.876 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.885 -4.984 8.348 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.557 -4.837 11.800 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.306 -4.867 10.553 1.00 0.00 H new ATOM 206 N THR A 31 -7.532 -0.197 8.171 1.00 0.00 N ATOM 207 CA THR A 31 -8.901 0.060 7.786 1.00 0.00 C ATOM 208 C THR A 31 -9.142 -0.365 6.343 1.00 0.00 C ATOM 209 O THR A 31 -8.391 0.011 5.443 1.00 0.00 O ATOM 210 CB THR A 31 -9.239 1.555 7.949 1.00 0.00 C ATOM 211 OG1 THR A 31 -8.778 2.033 9.226 1.00 0.00 O ATOM 212 CG2 THR A 31 -10.737 1.789 7.831 1.00 0.00 C ATOM 0 H THR A 31 -6.873 0.546 7.939 1.00 0.00 H new ATOM 0 HA THR A 31 -9.549 -0.524 8.440 1.00 0.00 H new ATOM 0 HB THR A 31 -8.735 2.103 7.153 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.997 2.984 9.318 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.950 2.851 7.950 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.081 1.457 6.851 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.255 1.226 8.607 1.00 0.00 H new ATOM 220 N VAL A 32 -10.173 -1.170 6.124 1.00 0.00 N ATOM 221 CA VAL A 32 -10.523 -1.556 4.771 1.00 0.00 C ATOM 222 C VAL A 32 -11.222 -0.389 4.085 1.00 0.00 C ATOM 223 O VAL A 32 -12.398 -0.122 4.338 1.00 0.00 O ATOM 224 CB VAL A 32 -11.448 -2.793 4.749 1.00 0.00 C ATOM 225 CG1 VAL A 32 -11.668 -3.283 3.327 1.00 0.00 C ATOM 226 CG2 VAL A 32 -10.883 -3.907 5.614 1.00 0.00 C ATOM 0 H VAL A 32 -10.770 -1.560 6.853 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.605 -1.816 4.244 1.00 0.00 H new ATOM 0 HB VAL A 32 -12.413 -2.495 5.160 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -12.323 -4.154 3.340 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -12.129 -2.491 2.737 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.710 -3.555 2.884 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.552 -4.767 5.582 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.901 -4.197 5.239 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.790 -3.558 6.642 1.00 0.00 H new ATOM 236 N THR A 33 -10.501 0.288 3.211 1.00 0.00 N ATOM 237 CA THR A 33 -11.025 1.484 2.576 1.00 0.00 C ATOM 238 C THR A 33 -11.178 1.301 1.077 1.00 0.00 C ATOM 239 O THR A 33 -10.442 0.541 0.458 1.00 0.00 O ATOM 240 CB THR A 33 -10.127 2.701 2.853 1.00 0.00 C ATOM 241 OG1 THR A 33 -8.747 2.303 2.889 1.00 0.00 O ATOM 242 CG2 THR A 33 -10.504 3.365 4.165 1.00 0.00 C ATOM 0 H THR A 33 -9.556 0.033 2.925 1.00 0.00 H new ATOM 0 HA THR A 33 -12.010 1.662 3.008 1.00 0.00 H new ATOM 0 HB THR A 33 -10.273 3.419 2.046 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.625 1.495 2.348 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.854 4.223 4.338 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.541 3.698 4.119 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.388 2.651 4.981 1.00 0.00 H new ATOM 250 N THR A 34 -12.159 1.982 0.511 1.00 0.00 N ATOM 251 CA THR A 34 -12.376 1.918 -0.920 1.00 0.00 C ATOM 252 C THR A 34 -11.578 3.021 -1.616 1.00 0.00 C ATOM 253 O THR A 34 -11.534 4.160 -1.148 1.00 0.00 O ATOM 254 CB THR A 34 -13.881 2.044 -1.252 1.00 0.00 C ATOM 255 OG1 THR A 34 -14.098 1.937 -2.661 1.00 0.00 O ATOM 256 CG2 THR A 34 -14.449 3.359 -0.740 1.00 0.00 C ATOM 0 H THR A 34 -12.812 2.580 1.017 1.00 0.00 H new ATOM 0 HA THR A 34 -12.031 0.950 -1.283 1.00 0.00 H new ATOM 0 HB THR A 34 -14.398 1.226 -0.750 1.00 0.00 H new ATOM 0 HG1 THR A 34 -15.056 2.017 -2.851 1.00 0.00 H new ATOM 0 HG21 THR A 34 -15.509 3.419 -0.988 1.00 0.00 H new ATOM 0 HG22 THR A 34 -14.326 3.412 0.342 1.00 0.00 H new ATOM 0 HG23 THR A 34 -13.920 4.190 -1.206 1.00 0.00 H new ATOM 264 N CYS A 35 -10.935 2.674 -2.716 1.00 0.00 N ATOM 265 CA CYS A 35 -10.112 3.630 -3.438 1.00 0.00 C ATOM 266 C CYS A 35 -10.529 3.661 -4.911 1.00 0.00 C ATOM 267 O CYS A 35 -10.983 2.654 -5.451 1.00 0.00 O ATOM 268 CB CYS A 35 -8.630 3.262 -3.262 1.00 0.00 C ATOM 269 SG CYS A 35 -8.331 2.052 -1.920 1.00 0.00 S ATOM 0 H CYS A 35 -10.966 1.742 -3.129 1.00 0.00 H new ATOM 0 HA CYS A 35 -10.256 4.633 -3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.252 2.854 -4.199 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.061 4.169 -3.056 1.00 0.00 H new ATOM 274 N ALA A 36 -10.386 4.822 -5.544 1.00 0.00 N ATOM 275 CA ALA A 36 -10.971 5.063 -6.869 1.00 0.00 C ATOM 276 C ALA A 36 -10.114 4.532 -8.008 1.00 0.00 C ATOM 277 O ALA A 36 -9.071 3.916 -7.793 1.00 0.00 O ATOM 278 CB ALA A 36 -11.210 6.550 -7.044 1.00 0.00 C ATOM 0 H ALA A 36 -9.870 5.615 -5.164 1.00 0.00 H new ATOM 0 HA ALA A 36 -11.913 4.516 -6.914 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -11.644 6.736 -8.026 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.895 6.902 -6.272 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.263 7.083 -6.960 1.00 0.00 H new ATOM 284 N GLU A 37 -10.584 4.795 -9.223 1.00 0.00 N ATOM 285 CA GLU A 37 -9.984 4.263 -10.438 1.00 0.00 C ATOM 286 C GLU A 37 -8.531 4.677 -10.605 1.00 0.00 C ATOM 287 O GLU A 37 -7.686 3.857 -10.973 1.00 0.00 O ATOM 288 CB GLU A 37 -10.785 4.714 -11.657 1.00 0.00 C ATOM 289 CG GLU A 37 -11.882 3.746 -12.053 1.00 0.00 C ATOM 290 CD GLU A 37 -12.918 3.535 -10.977 1.00 0.00 C ATOM 291 OE1 GLU A 37 -12.634 2.790 -10.027 1.00 0.00 O ATOM 292 OE2 GLU A 37 -14.035 4.076 -11.101 1.00 0.00 O ATOM 0 H GLU A 37 -11.397 5.387 -9.392 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.006 3.177 -10.352 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -11.228 5.688 -11.450 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.106 4.845 -12.499 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -12.374 4.116 -12.952 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -11.433 2.786 -12.307 1.00 0.00 H new ATOM 299 N GLU A 38 -8.239 5.945 -10.347 1.00 0.00 N ATOM 300 CA GLU A 38 -6.876 6.439 -10.464 1.00 0.00 C ATOM 301 C GLU A 38 -5.972 5.719 -9.468 1.00 0.00 C ATOM 302 O GLU A 38 -4.764 5.593 -9.682 1.00 0.00 O ATOM 303 CB GLU A 38 -6.826 7.951 -10.264 1.00 0.00 C ATOM 304 CG GLU A 38 -6.932 8.364 -8.823 1.00 0.00 C ATOM 305 CD GLU A 38 -8.294 8.085 -8.215 1.00 0.00 C ATOM 306 OE1 GLU A 38 -9.294 8.128 -8.960 1.00 0.00 O ATOM 307 OE2 GLU A 38 -8.360 7.805 -6.999 1.00 0.00 O ATOM 0 H GLU A 38 -8.923 6.644 -10.058 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.513 6.230 -11.470 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.893 8.334 -10.677 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.637 8.412 -10.827 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.170 7.840 -8.246 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.717 9.429 -8.741 1.00 0.00 H new ATOM 314 N GLN A 39 -6.576 5.214 -8.401 1.00 0.00 N ATOM 315 CA GLN A 39 -5.838 4.494 -7.385 1.00 0.00 C ATOM 316 C GLN A 39 -6.183 3.012 -7.412 1.00 0.00 C ATOM 317 O GLN A 39 -6.527 2.425 -6.386 1.00 0.00 O ATOM 318 CB GLN A 39 -6.128 5.072 -6.000 1.00 0.00 C ATOM 319 CG GLN A 39 -5.850 6.558 -5.895 1.00 0.00 C ATOM 320 CD GLN A 39 -5.857 7.053 -4.470 1.00 0.00 C ATOM 321 OE1 GLN A 39 -4.836 7.039 -3.786 1.00 0.00 O ATOM 322 NE2 GLN A 39 -7.007 7.510 -4.015 1.00 0.00 N ATOM 0 H GLN A 39 -7.577 5.292 -8.221 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.775 4.607 -7.599 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.173 4.887 -5.749 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.525 4.544 -5.261 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.882 6.775 -6.346 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.598 7.105 -6.469 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -7.832 7.504 -4.615 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -7.072 7.870 -3.063 1.00 0.00 H new ATOM 331 N THR A 40 -6.077 2.406 -8.586 1.00 0.00 N ATOM 332 CA THR A 40 -6.340 0.981 -8.724 1.00 0.00 C ATOM 333 C THR A 40 -5.142 0.144 -8.268 1.00 0.00 C ATOM 334 O THR A 40 -4.950 -0.992 -8.713 1.00 0.00 O ATOM 335 CB THR A 40 -6.712 0.630 -10.177 1.00 0.00 C ATOM 336 OG1 THR A 40 -6.189 1.624 -11.069 1.00 0.00 O ATOM 337 CG2 THR A 40 -8.221 0.531 -10.343 1.00 0.00 C ATOM 0 H THR A 40 -5.812 2.876 -9.452 1.00 0.00 H new ATOM 0 HA THR A 40 -7.185 0.742 -8.079 1.00 0.00 H new ATOM 0 HB THR A 40 -6.275 -0.339 -10.417 1.00 0.00 H new ATOM 0 HG1 THR A 40 -6.882 2.291 -11.258 1.00 0.00 H new ATOM 0 HG21 THR A 40 -8.458 0.282 -11.378 1.00 0.00 H new ATOM 0 HG22 THR A 40 -8.609 -0.246 -9.685 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.679 1.486 -10.086 1.00 0.00 H new ATOM 345 N ARG A 41 -4.337 0.719 -7.377 1.00 0.00 N ATOM 346 CA ARG A 41 -3.266 -0.030 -6.743 1.00 0.00 C ATOM 347 C ARG A 41 -3.308 0.186 -5.243 1.00 0.00 C ATOM 348 O ARG A 41 -4.118 0.959 -4.733 1.00 0.00 O ATOM 349 CB ARG A 41 -1.873 0.358 -7.246 1.00 0.00 C ATOM 350 CG ARG A 41 -1.673 0.254 -8.739 1.00 0.00 C ATOM 351 CD ARG A 41 -1.825 -1.176 -9.225 1.00 0.00 C ATOM 352 NE ARG A 41 -1.263 -1.357 -10.563 1.00 0.00 N ATOM 353 CZ ARG A 41 -0.094 -1.953 -10.806 1.00 0.00 C ATOM 354 NH1 ARG A 41 0.660 -2.382 -9.798 1.00 0.00 N ATOM 355 NH2 ARG A 41 0.325 -2.105 -12.057 1.00 0.00 N ATOM 0 H ARG A 41 -4.408 1.693 -7.083 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.432 -1.076 -7.001 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.667 1.383 -6.939 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.137 -0.277 -6.753 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.396 0.891 -9.249 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.682 0.624 -9.001 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.329 -1.852 -8.528 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.881 -1.446 -9.234 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.797 -1.007 -11.358 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.345 -2.256 -8.836 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.553 -2.837 -9.987 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.247 -1.766 -12.831 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.218 -2.560 -12.244 1.00 0.00 H new ATOM 369 N CYS A 42 -2.385 -0.456 -4.564 1.00 0.00 N ATOM 370 CA CYS A 42 -2.392 -0.440 -3.100 1.00 0.00 C ATOM 371 C CYS A 42 -0.963 -0.384 -2.583 1.00 0.00 C ATOM 372 O CYS A 42 -0.124 -1.166 -3.014 1.00 0.00 O ATOM 373 CB CYS A 42 -3.069 -1.698 -2.531 1.00 0.00 C ATOM 374 SG CYS A 42 -4.781 -1.995 -3.087 1.00 0.00 S ATOM 0 H CYS A 42 -1.626 -0.992 -4.985 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.951 0.439 -2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.465 -2.565 -2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.067 -1.629 -1.443 1.00 0.00 H new ATOM 379 N LEU A 43 -0.691 0.519 -1.653 1.00 0.00 N ATOM 380 CA LEU A 43 0.666 0.712 -1.163 1.00 0.00 C ATOM 381 C LEU A 43 0.871 0.012 0.173 1.00 0.00 C ATOM 382 O LEU A 43 0.086 0.188 1.110 1.00 0.00 O ATOM 383 CB LEU A 43 0.962 2.208 -1.026 1.00 0.00 C ATOM 384 CG LEU A 43 2.442 2.621 -1.074 1.00 0.00 C ATOM 385 CD1 LEU A 43 3.004 2.793 0.322 1.00 0.00 C ATOM 386 CD2 LEU A 43 3.268 1.608 -1.855 1.00 0.00 C ATOM 0 H LEU A 43 -1.388 1.127 -1.224 1.00 0.00 H new ATOM 0 HA LEU A 43 1.356 0.273 -1.883 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.435 2.734 -1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.542 2.554 -0.082 1.00 0.00 H new ATOM 0 HG LEU A 43 2.500 3.580 -1.588 1.00 0.00 H new ATOM 0 HD11 LEU A 43 4.052 3.085 0.259 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.443 3.566 0.847 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.922 1.852 0.866 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.311 1.925 -1.873 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.194 0.632 -1.376 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.892 1.541 -2.876 1.00 0.00 H new ATOM 398 N PHE A 44 1.915 -0.799 0.233 1.00 0.00 N ATOM 399 CA PHE A 44 2.331 -1.449 1.463 1.00 0.00 C ATOM 400 C PHE A 44 3.852 -1.497 1.526 1.00 0.00 C ATOM 401 O PHE A 44 4.488 -2.131 0.693 1.00 0.00 O ATOM 402 CB PHE A 44 1.747 -2.866 1.553 1.00 0.00 C ATOM 403 CG PHE A 44 2.408 -3.732 2.584 1.00 0.00 C ATOM 404 CD1 PHE A 44 2.116 -3.591 3.931 1.00 0.00 C ATOM 405 CD2 PHE A 44 3.335 -4.681 2.200 1.00 0.00 C ATOM 406 CE1 PHE A 44 2.746 -4.384 4.873 1.00 0.00 C ATOM 407 CE2 PHE A 44 3.960 -5.472 3.134 1.00 0.00 C ATOM 408 CZ PHE A 44 3.672 -5.326 4.470 1.00 0.00 C ATOM 0 H PHE A 44 2.499 -1.025 -0.573 1.00 0.00 H new ATOM 0 HA PHE A 44 1.955 -0.875 2.310 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.683 -2.796 1.780 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.834 -3.347 0.579 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.391 -2.856 4.248 1.00 0.00 H new ATOM 0 HD2 PHE A 44 3.572 -4.803 1.153 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.514 -4.267 5.921 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.680 -6.211 2.817 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.168 -5.946 5.202 1.00 0.00 H new ATOM 418 N VAL A 45 4.432 -0.812 2.494 1.00 0.00 N ATOM 419 CA VAL A 45 5.882 -0.820 2.638 1.00 0.00 C ATOM 420 C VAL A 45 6.280 -1.682 3.830 1.00 0.00 C ATOM 421 O VAL A 45 5.620 -1.637 4.872 1.00 0.00 O ATOM 422 CB VAL A 45 6.438 0.614 2.819 1.00 0.00 C ATOM 423 CG1 VAL A 45 7.953 0.603 2.959 1.00 0.00 C ATOM 424 CG2 VAL A 45 6.018 1.507 1.658 1.00 0.00 C ATOM 0 H VAL A 45 3.934 -0.250 3.184 1.00 0.00 H new ATOM 0 HA VAL A 45 6.309 -1.237 1.726 1.00 0.00 H new ATOM 0 HB VAL A 45 6.016 1.020 3.738 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.314 1.624 3.085 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.234 0.009 3.829 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.398 0.168 2.064 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.420 2.509 1.806 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.403 1.096 0.725 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.930 1.555 1.611 1.00 0.00 H new ATOM 434 N GLN A 46 7.333 -2.484 3.671 1.00 0.00 N ATOM 435 CA GLN A 46 7.796 -3.308 4.777 1.00 0.00 C ATOM 436 C GLN A 46 8.526 -2.449 5.792 1.00 0.00 C ATOM 437 O GLN A 46 9.329 -1.588 5.433 1.00 0.00 O ATOM 438 CB GLN A 46 8.778 -4.402 4.347 1.00 0.00 C ATOM 439 CG GLN A 46 8.501 -5.098 3.030 1.00 0.00 C ATOM 440 CD GLN A 46 7.181 -5.830 2.955 1.00 0.00 C ATOM 441 OE1 GLN A 46 6.578 -5.908 1.886 1.00 0.00 O ATOM 442 NE2 GLN A 46 6.752 -6.416 4.061 1.00 0.00 N ATOM 0 H GLN A 46 7.868 -2.577 2.807 1.00 0.00 H new ATOM 0 HA GLN A 46 6.901 -3.773 5.191 1.00 0.00 H new ATOM 0 HB2 GLN A 46 9.774 -3.961 4.294 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.806 -5.159 5.131 1.00 0.00 H new ATOM 0 HG2 GLN A 46 8.533 -4.357 2.232 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.304 -5.809 2.837 1.00 0.00 H new ATOM 0 HE21 GLN A 46 7.285 -6.325 4.926 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.889 -6.959 4.048 1.00 0.00 H new ATOM 451 N LEU A 47 8.252 -2.703 7.050 1.00 0.00 N ATOM 452 CA LEU A 47 9.004 -2.078 8.129 1.00 0.00 C ATOM 453 C LEU A 47 9.420 -3.148 9.128 1.00 0.00 C ATOM 454 O LEU A 47 8.670 -4.089 9.376 1.00 0.00 O ATOM 455 CB LEU A 47 8.194 -0.987 8.847 1.00 0.00 C ATOM 456 CG LEU A 47 8.102 0.376 8.149 1.00 0.00 C ATOM 457 CD1 LEU A 47 9.480 0.860 7.723 1.00 0.00 C ATOM 458 CD2 LEU A 47 7.155 0.329 6.963 1.00 0.00 C ATOM 0 H LEU A 47 7.515 -3.337 7.358 1.00 0.00 H new ATOM 0 HA LEU A 47 9.880 -1.597 7.694 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.181 -1.360 8.999 1.00 0.00 H new ATOM 0 HB3 LEU A 47 8.629 -0.835 9.835 1.00 0.00 H new ATOM 0 HG LEU A 47 7.697 1.089 8.867 1.00 0.00 H new ATOM 0 HD11 LEU A 47 9.389 1.828 7.230 1.00 0.00 H new ATOM 0 HD12 LEU A 47 10.119 0.958 8.601 1.00 0.00 H new ATOM 0 HD13 LEU A 47 9.921 0.141 7.032 1.00 0.00 H new ATOM 0 HD21 LEU A 47 7.113 1.311 6.492 1.00 0.00 H new ATOM 0 HD22 LEU A 47 7.512 -0.405 6.241 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.159 0.048 7.304 1.00 0.00 H new ATOM 470 N PRO A 48 10.622 -3.030 9.705 1.00 0.00 N ATOM 471 CA PRO A 48 11.142 -4.008 10.668 1.00 0.00 C ATOM 472 C PRO A 48 10.437 -3.937 12.023 1.00 0.00 C ATOM 473 O PRO A 48 10.719 -4.729 12.919 1.00 0.00 O ATOM 474 CB PRO A 48 12.623 -3.623 10.820 1.00 0.00 C ATOM 475 CG PRO A 48 12.897 -2.635 9.732 1.00 0.00 C ATOM 476 CD PRO A 48 11.588 -1.957 9.453 1.00 0.00 C ATOM 0 HA PRO A 48 10.985 -5.029 10.319 1.00 0.00 H new ATOM 0 HB2 PRO A 48 12.816 -3.189 11.801 1.00 0.00 H new ATOM 0 HB3 PRO A 48 13.267 -4.498 10.726 1.00 0.00 H new ATOM 0 HG2 PRO A 48 13.653 -1.913 10.041 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.277 -3.132 8.840 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.425 -1.101 10.108 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.530 -1.590 8.428 1.00 0.00 H new ATOM 484 N TYR A 49 9.526 -2.983 12.165 1.00 0.00 N ATOM 485 CA TYR A 49 8.817 -2.783 13.423 1.00 0.00 C ATOM 486 C TYR A 49 7.417 -2.231 13.178 1.00 0.00 C ATOM 487 O TYR A 49 6.697 -1.898 14.118 1.00 0.00 O ATOM 488 CB TYR A 49 9.612 -1.832 14.329 1.00 0.00 C ATOM 489 CG TYR A 49 10.059 -0.557 13.639 1.00 0.00 C ATOM 490 CD1 TYR A 49 9.239 0.563 13.595 1.00 0.00 C ATOM 491 CD2 TYR A 49 11.306 -0.479 13.028 1.00 0.00 C ATOM 492 CE1 TYR A 49 9.647 1.722 12.962 1.00 0.00 C ATOM 493 CE2 TYR A 49 11.720 0.676 12.394 1.00 0.00 C ATOM 494 CZ TYR A 49 10.887 1.772 12.363 1.00 0.00 C ATOM 495 OH TYR A 49 11.297 2.922 11.728 1.00 0.00 O ATOM 0 H TYR A 49 9.260 -2.335 11.424 1.00 0.00 H new ATOM 0 HA TYR A 49 8.719 -3.749 13.919 1.00 0.00 H new ATOM 0 HB2 TYR A 49 8.999 -1.571 15.192 1.00 0.00 H new ATOM 0 HB3 TYR A 49 10.490 -2.356 14.708 1.00 0.00 H new ATOM 0 HD1 TYR A 49 8.266 0.528 14.063 1.00 0.00 H new ATOM 0 HD2 TYR A 49 11.962 -1.337 13.050 1.00 0.00 H new ATOM 0 HE1 TYR A 49 8.997 2.584 12.937 1.00 0.00 H new ATOM 0 HE2 TYR A 49 12.692 0.719 11.925 1.00 0.00 H new ATOM 0 HH TYR A 49 12.196 2.790 11.360 1.00 0.00 H new ATOM 505 N SER A 50 7.033 -2.142 11.911 1.00 0.00 N ATOM 506 CA SER A 50 5.748 -1.553 11.550 1.00 0.00 C ATOM 507 C SER A 50 5.362 -1.975 10.137 1.00 0.00 C ATOM 508 O SER A 50 5.909 -2.939 9.602 1.00 0.00 O ATOM 509 CB SER A 50 5.822 -0.022 11.625 1.00 0.00 C ATOM 510 OG SER A 50 6.078 0.427 12.944 1.00 0.00 O ATOM 0 H SER A 50 7.588 -2.468 11.120 1.00 0.00 H new ATOM 0 HA SER A 50 4.994 -1.907 12.253 1.00 0.00 H new ATOM 0 HB2 SER A 50 6.607 0.337 10.960 1.00 0.00 H new ATOM 0 HB3 SER A 50 4.884 0.405 11.271 1.00 0.00 H new ATOM 0 HG SER A 50 5.961 -0.317 13.571 1.00 0.00 H new ATOM 516 N GLU A 51 4.429 -1.245 9.540 1.00 0.00 N ATOM 517 CA GLU A 51 4.045 -1.465 8.155 1.00 0.00 C ATOM 518 C GLU A 51 3.274 -0.257 7.639 1.00 0.00 C ATOM 519 O GLU A 51 2.581 0.415 8.408 1.00 0.00 O ATOM 520 CB GLU A 51 3.198 -2.737 8.017 1.00 0.00 C ATOM 521 CG GLU A 51 1.907 -2.701 8.818 1.00 0.00 C ATOM 522 CD GLU A 51 1.160 -4.018 8.802 1.00 0.00 C ATOM 523 OE1 GLU A 51 0.571 -4.364 7.759 1.00 0.00 O ATOM 524 OE2 GLU A 51 1.138 -4.701 9.846 1.00 0.00 O ATOM 0 H GLU A 51 3.921 -0.489 10.000 1.00 0.00 H new ATOM 0 HA GLU A 51 4.948 -1.596 7.559 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.958 -2.891 6.965 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.790 -3.594 8.338 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.134 -2.432 9.850 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.261 -1.919 8.419 1.00 0.00 H new ATOM 531 N ILE A 52 3.423 0.036 6.356 1.00 0.00 N ATOM 532 CA ILE A 52 2.695 1.141 5.742 1.00 0.00 C ATOM 533 C ILE A 52 1.576 0.604 4.860 1.00 0.00 C ATOM 534 O ILE A 52 1.781 -0.354 4.119 1.00 0.00 O ATOM 535 CB ILE A 52 3.626 2.042 4.898 1.00 0.00 C ATOM 536 CG1 ILE A 52 4.731 2.631 5.778 1.00 0.00 C ATOM 537 CG2 ILE A 52 2.831 3.155 4.223 1.00 0.00 C ATOM 538 CD1 ILE A 52 5.714 3.503 5.025 1.00 0.00 C ATOM 0 H ILE A 52 4.038 -0.472 5.720 1.00 0.00 H new ATOM 0 HA ILE A 52 2.276 1.744 6.547 1.00 0.00 H new ATOM 0 HB ILE A 52 4.086 1.432 4.120 1.00 0.00 H new ATOM 0 HG12 ILE A 52 4.274 3.219 6.574 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.275 1.816 6.256 1.00 0.00 H new ATOM 0 HG21 ILE A 52 3.505 3.778 3.634 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.076 2.718 3.569 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.343 3.766 4.983 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.466 3.883 5.716 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.200 2.915 4.247 1.00 0.00 H new ATOM 0 HD13 ILE A 52 5.184 4.339 4.570 1.00 0.00 H new ATOM 550 N GLN A 53 0.401 1.222 4.943 1.00 0.00 N ATOM 551 CA GLN A 53 -0.739 0.751 4.172 1.00 0.00 C ATOM 552 C GLN A 53 -1.603 1.938 3.776 1.00 0.00 C ATOM 553 O GLN A 53 -1.969 2.749 4.630 1.00 0.00 O ATOM 554 CB GLN A 53 -1.597 -0.227 4.988 1.00 0.00 C ATOM 555 CG GLN A 53 -0.842 -1.414 5.561 1.00 0.00 C ATOM 556 CD GLN A 53 -1.759 -2.368 6.295 1.00 0.00 C ATOM 557 OE1 GLN A 53 -2.014 -2.213 7.489 1.00 0.00 O ATOM 558 NE2 GLN A 53 -2.262 -3.362 5.583 1.00 0.00 N ATOM 0 H GLN A 53 0.217 2.037 5.528 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.361 0.236 3.289 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -2.064 0.319 5.808 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.402 -0.598 4.354 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.336 -1.945 4.755 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.069 -1.058 6.242 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.024 -3.453 4.595 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.888 -4.038 6.021 1.00 0.00 H new ATOM 567 N GLU A 54 -1.938 2.021 2.493 1.00 0.00 N ATOM 568 CA GLU A 54 -2.779 3.104 1.979 1.00 0.00 C ATOM 569 C GLU A 54 -3.005 2.922 0.481 1.00 0.00 C ATOM 570 O GLU A 54 -2.230 2.229 -0.178 1.00 0.00 O ATOM 571 CB GLU A 54 -2.132 4.471 2.267 1.00 0.00 C ATOM 572 CG GLU A 54 -0.635 4.522 2.003 1.00 0.00 C ATOM 573 CD GLU A 54 0.003 5.784 2.554 1.00 0.00 C ATOM 574 OE1 GLU A 54 -0.547 6.885 2.319 1.00 0.00 O ATOM 575 OE2 GLU A 54 1.058 5.681 3.203 1.00 0.00 O ATOM 0 H GLU A 54 -1.640 1.350 1.785 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.744 3.071 2.485 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.623 5.228 1.656 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.315 4.734 3.309 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.159 3.651 2.452 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.455 4.465 0.929 1.00 0.00 H new ATOM 582 N CYS A 55 -4.076 3.504 -0.056 1.00 0.00 N ATOM 583 CA CYS A 55 -4.290 3.440 -1.499 1.00 0.00 C ATOM 584 C CYS A 55 -3.447 4.505 -2.174 1.00 0.00 C ATOM 585 O CYS A 55 -3.282 5.605 -1.641 1.00 0.00 O ATOM 586 CB CYS A 55 -5.767 3.641 -1.884 1.00 0.00 C ATOM 587 SG CYS A 55 -6.964 2.936 -0.710 1.00 0.00 S ATOM 0 H CYS A 55 -4.789 4.011 0.468 1.00 0.00 H new ATOM 0 HA CYS A 55 -3.998 2.444 -1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.960 4.709 -1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.936 3.196 -2.865 1.00 0.00 H new ATOM 592 N LYS A 56 -2.886 4.168 -3.320 1.00 0.00 N ATOM 593 CA LYS A 56 -2.098 5.124 -4.076 1.00 0.00 C ATOM 594 C LYS A 56 -2.475 5.026 -5.532 1.00 0.00 C ATOM 595 O LYS A 56 -2.955 3.982 -5.978 1.00 0.00 O ATOM 596 CB LYS A 56 -0.597 4.843 -3.917 1.00 0.00 C ATOM 597 CG LYS A 56 -0.075 5.051 -2.512 1.00 0.00 C ATOM 598 CD LYS A 56 -0.227 6.490 -2.054 1.00 0.00 C ATOM 599 CE LYS A 56 -0.051 6.576 -0.555 1.00 0.00 C ATOM 600 NZ LYS A 56 -0.240 7.949 -0.022 1.00 0.00 N ATOM 0 H LYS A 56 -2.960 3.244 -3.746 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.302 6.126 -3.699 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.397 3.815 -4.219 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.043 5.489 -4.598 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.610 4.394 -1.826 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.977 4.767 -2.471 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.511 7.119 -2.552 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.210 6.868 -2.335 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.762 5.905 -0.073 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.947 6.225 -0.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.394 7.904 1.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.607 8.518 -0.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.066 8.387 -0.477 1.00 0.00 H new ATOM 614 N THR A 57 -2.272 6.097 -6.277 1.00 0.00 N ATOM 615 CA THR A 57 -2.557 6.023 -7.686 1.00 0.00 C ATOM 616 C THR A 57 -1.544 5.103 -8.342 1.00 0.00 C ATOM 617 O THR A 57 -0.401 5.042 -7.900 1.00 0.00 O ATOM 618 CB THR A 57 -2.554 7.397 -8.368 1.00 0.00 C ATOM 619 OG1 THR A 57 -1.221 7.912 -8.456 1.00 0.00 O ATOM 620 CG2 THR A 57 -3.427 8.385 -7.611 1.00 0.00 C ATOM 0 H THR A 57 -1.924 6.995 -5.941 1.00 0.00 H new ATOM 0 HA THR A 57 -3.565 5.627 -7.805 1.00 0.00 H new ATOM 0 HB THR A 57 -2.958 7.267 -9.372 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.129 8.684 -7.860 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.406 9.350 -8.117 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.452 8.014 -7.578 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.050 8.499 -6.595 1.00 0.00 H new ATOM 628 N VAL A 58 -1.973 4.374 -9.365 1.00 0.00 N ATOM 629 CA VAL A 58 -1.136 3.354 -10.001 1.00 0.00 C ATOM 630 C VAL A 58 0.279 3.882 -10.274 1.00 0.00 C ATOM 631 O VAL A 58 1.268 3.291 -9.836 1.00 0.00 O ATOM 632 CB VAL A 58 -1.744 2.899 -11.347 1.00 0.00 C ATOM 633 CG1 VAL A 58 -0.961 1.735 -11.935 1.00 0.00 C ATOM 634 CG2 VAL A 58 -3.215 2.545 -11.195 1.00 0.00 C ATOM 0 H VAL A 58 -2.901 4.468 -9.777 1.00 0.00 H new ATOM 0 HA VAL A 58 -1.088 2.514 -9.309 1.00 0.00 H new ATOM 0 HB VAL A 58 -1.674 3.736 -12.042 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -1.411 1.435 -12.882 1.00 0.00 H new ATOM 0 HG12 VAL A 58 0.072 2.040 -12.104 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.982 0.895 -11.241 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -3.615 2.229 -12.159 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -3.322 1.734 -10.474 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -3.765 3.418 -10.843 1.00 0.00 H new ATOM 644 N GLN A 59 0.355 5.008 -10.985 1.00 0.00 N ATOM 645 CA GLN A 59 1.642 5.598 -11.345 1.00 0.00 C ATOM 646 C GLN A 59 2.426 6.022 -10.115 1.00 0.00 C ATOM 647 O GLN A 59 3.559 5.587 -9.911 1.00 0.00 O ATOM 648 CB GLN A 59 1.449 6.823 -12.237 1.00 0.00 C ATOM 649 CG GLN A 59 2.654 7.754 -12.217 1.00 0.00 C ATOM 650 CD GLN A 59 2.397 9.077 -12.905 1.00 0.00 C ATOM 651 OE1 GLN A 59 1.628 9.161 -13.862 1.00 0.00 O ATOM 652 NE2 GLN A 59 3.027 10.125 -12.401 1.00 0.00 N ATOM 0 H GLN A 59 -0.456 5.527 -11.321 1.00 0.00 H new ATOM 0 HA GLN A 59 2.199 4.830 -11.881 1.00 0.00 H new ATOM 0 HB2 GLN A 59 1.262 6.498 -13.260 1.00 0.00 H new ATOM 0 HB3 GLN A 59 0.565 7.371 -11.910 1.00 0.00 H new ATOM 0 HG2 GLN A 59 2.944 7.940 -11.183 1.00 0.00 H new ATOM 0 HG3 GLN A 59 3.496 7.258 -12.700 1.00 0.00 H new ATOM 0 HE21 GLN A 59 3.656 10.008 -11.606 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.884 11.050 -12.807 1.00 0.00 H new ATOM 661 N GLN A 60 1.809 6.860 -9.291 1.00 0.00 N ATOM 662 CA GLN A 60 2.498 7.433 -8.148 1.00 0.00 C ATOM 663 C GLN A 60 2.878 6.353 -7.164 1.00 0.00 C ATOM 664 O GLN A 60 3.832 6.498 -6.444 1.00 0.00 O ATOM 665 CB GLN A 60 1.634 8.489 -7.461 1.00 0.00 C ATOM 666 CG GLN A 60 1.403 9.729 -8.310 1.00 0.00 C ATOM 667 CD GLN A 60 0.425 10.693 -7.676 1.00 0.00 C ATOM 668 OE1 GLN A 60 -0.493 10.285 -6.964 1.00 0.00 O ATOM 669 NE2 GLN A 60 0.616 11.978 -7.924 1.00 0.00 N ATOM 0 H GLN A 60 0.838 7.155 -9.394 1.00 0.00 H new ATOM 0 HA GLN A 60 3.406 7.915 -8.510 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.670 8.049 -7.205 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.109 8.783 -6.525 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.354 10.236 -8.472 1.00 0.00 H new ATOM 0 HG3 GLN A 60 1.030 9.430 -9.290 1.00 0.00 H new ATOM 0 HE21 GLN A 60 1.390 12.273 -8.520 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -0.010 12.674 -7.519 1.00 0.00 H new ATOM 678 N CYS A 61 2.140 5.265 -7.151 1.00 0.00 N ATOM 679 CA CYS A 61 2.456 4.154 -6.271 1.00 0.00 C ATOM 680 C CYS A 61 3.710 3.440 -6.771 1.00 0.00 C ATOM 681 O CYS A 61 4.498 2.920 -5.984 1.00 0.00 O ATOM 682 CB CYS A 61 1.282 3.183 -6.215 1.00 0.00 C ATOM 683 SG CYS A 61 1.322 2.031 -4.817 1.00 0.00 S ATOM 0 H CYS A 61 1.318 5.123 -7.737 1.00 0.00 H new ATOM 0 HA CYS A 61 2.643 4.534 -5.267 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.356 3.756 -6.171 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.258 2.609 -7.141 1.00 0.00 H new ATOM 688 N ALA A 62 3.885 3.404 -8.086 1.00 0.00 N ATOM 689 CA ALA A 62 5.120 2.890 -8.660 1.00 0.00 C ATOM 690 C ALA A 62 6.266 3.859 -8.378 1.00 0.00 C ATOM 691 O ALA A 62 7.406 3.449 -8.161 1.00 0.00 O ATOM 692 CB ALA A 62 4.965 2.658 -10.156 1.00 0.00 C ATOM 0 H ALA A 62 3.196 3.721 -8.768 1.00 0.00 H new ATOM 0 HA ALA A 62 5.349 1.931 -8.196 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.900 2.274 -10.563 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.169 1.935 -10.331 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.715 3.599 -10.646 1.00 0.00 H new ATOM 698 N GLU A 63 5.939 5.147 -8.372 1.00 0.00 N ATOM 699 CA GLU A 63 6.899 6.191 -8.043 1.00 0.00 C ATOM 700 C GLU A 63 7.353 6.068 -6.585 1.00 0.00 C ATOM 701 O GLU A 63 8.549 6.022 -6.296 1.00 0.00 O ATOM 702 CB GLU A 63 6.264 7.564 -8.298 1.00 0.00 C ATOM 703 CG GLU A 63 5.975 7.841 -9.768 1.00 0.00 C ATOM 704 CD GLU A 63 5.408 9.227 -10.008 1.00 0.00 C ATOM 705 OE1 GLU A 63 6.198 10.166 -10.225 1.00 0.00 O ATOM 706 OE2 GLU A 63 4.167 9.377 -9.996 1.00 0.00 O ATOM 0 H GLU A 63 5.006 5.494 -8.594 1.00 0.00 H new ATOM 0 HA GLU A 63 7.779 6.080 -8.677 1.00 0.00 H new ATOM 0 HB2 GLU A 63 5.334 7.635 -7.734 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.928 8.339 -7.915 1.00 0.00 H new ATOM 0 HG2 GLU A 63 6.895 7.726 -10.342 1.00 0.00 H new ATOM 0 HG3 GLU A 63 5.271 7.097 -10.141 1.00 0.00 H new ATOM 713 N VAL A 64 6.382 5.984 -5.684 1.00 0.00 N ATOM 714 CA VAL A 64 6.633 5.846 -4.283 1.00 0.00 C ATOM 715 C VAL A 64 7.261 4.491 -3.964 1.00 0.00 C ATOM 716 O VAL A 64 7.956 4.332 -2.963 1.00 0.00 O ATOM 717 CB VAL A 64 5.323 6.040 -3.512 1.00 0.00 C ATOM 718 CG1 VAL A 64 4.650 7.352 -3.886 1.00 0.00 C ATOM 719 CG2 VAL A 64 4.404 4.869 -3.705 1.00 0.00 C ATOM 0 H VAL A 64 5.391 6.012 -5.924 1.00 0.00 H new ATOM 0 HA VAL A 64 7.346 6.611 -3.975 1.00 0.00 H new ATOM 0 HB VAL A 64 5.565 6.094 -2.450 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.724 7.459 -3.322 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.316 8.182 -3.651 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.428 7.356 -4.953 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.482 5.034 -3.147 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.172 4.759 -4.764 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.889 3.962 -3.344 1.00 0.00 H new ATOM 729 N LEU A 65 6.983 3.500 -4.797 1.00 0.00 N ATOM 730 CA LEU A 65 7.647 2.223 -4.651 1.00 0.00 C ATOM 731 C LEU A 65 9.149 2.444 -4.736 1.00 0.00 C ATOM 732 O LEU A 65 9.903 1.994 -3.880 1.00 0.00 O ATOM 733 CB LEU A 65 7.216 1.255 -5.757 1.00 0.00 C ATOM 734 CG LEU A 65 7.216 -0.237 -5.391 1.00 0.00 C ATOM 735 CD1 LEU A 65 8.419 -0.626 -4.559 1.00 0.00 C ATOM 736 CD2 LEU A 65 5.919 -0.610 -4.691 1.00 0.00 C ATOM 0 H LEU A 65 6.315 3.556 -5.566 1.00 0.00 H new ATOM 0 HA LEU A 65 7.376 1.789 -3.688 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.211 1.529 -6.079 1.00 0.00 H new ATOM 0 HB3 LEU A 65 7.875 1.398 -6.613 1.00 0.00 H new ATOM 0 HG LEU A 65 7.286 -0.802 -6.321 1.00 0.00 H new ATOM 0 HD11 LEU A 65 8.372 -1.690 -4.327 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.331 -0.416 -5.118 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.421 -0.052 -3.632 1.00 0.00 H new ATOM 0 HD21 LEU A 65 5.934 -1.670 -4.438 1.00 0.00 H new ATOM 0 HD22 LEU A 65 5.815 -0.021 -3.780 1.00 0.00 H new ATOM 0 HD23 LEU A 65 5.077 -0.407 -5.353 1.00 0.00 H new ATOM 748 N GLU A 66 9.569 3.169 -5.757 1.00 0.00 N ATOM 749 CA GLU A 66 10.984 3.341 -6.008 1.00 0.00 C ATOM 750 C GLU A 66 11.634 4.278 -5.004 1.00 0.00 C ATOM 751 O GLU A 66 12.785 4.076 -4.623 1.00 0.00 O ATOM 752 CB GLU A 66 11.228 3.823 -7.440 1.00 0.00 C ATOM 753 CG GLU A 66 12.691 3.770 -7.853 1.00 0.00 C ATOM 754 CD GLU A 66 13.262 2.365 -7.783 1.00 0.00 C ATOM 755 OE1 GLU A 66 13.620 1.922 -6.670 1.00 0.00 O ATOM 756 OE2 GLU A 66 13.343 1.705 -8.838 1.00 0.00 O ATOM 0 H GLU A 66 8.955 3.643 -6.419 1.00 0.00 H new ATOM 0 HA GLU A 66 11.453 2.365 -5.886 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.642 3.212 -8.126 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.867 4.847 -7.538 1.00 0.00 H new ATOM 0 HG2 GLU A 66 12.793 4.150 -8.869 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.272 4.428 -7.207 1.00 0.00 H new ATOM 763 N GLU A 67 10.901 5.285 -4.554 1.00 0.00 N ATOM 764 CA GLU A 67 11.468 6.232 -3.616 1.00 0.00 C ATOM 765 C GLU A 67 11.904 5.509 -2.338 1.00 0.00 C ATOM 766 O GLU A 67 12.978 5.773 -1.806 1.00 0.00 O ATOM 767 CB GLU A 67 10.457 7.323 -3.304 1.00 0.00 C ATOM 768 CG GLU A 67 9.283 6.776 -2.585 1.00 0.00 C ATOM 769 CD GLU A 67 8.280 7.835 -2.173 1.00 0.00 C ATOM 770 OE1 GLU A 67 7.675 8.462 -3.065 1.00 0.00 O ATOM 771 OE2 GLU A 67 8.096 8.032 -0.953 1.00 0.00 O ATOM 0 H GLU A 67 9.932 5.463 -4.818 1.00 0.00 H new ATOM 0 HA GLU A 67 12.347 6.697 -4.063 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.929 8.097 -2.699 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.131 7.796 -4.230 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.786 6.044 -3.221 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.626 6.246 -1.696 1.00 0.00 H new ATOM 778 N VAL A 68 11.070 4.580 -1.865 1.00 0.00 N ATOM 779 CA VAL A 68 11.389 3.815 -0.664 1.00 0.00 C ATOM 780 C VAL A 68 12.361 2.673 -0.960 1.00 0.00 C ATOM 781 O VAL A 68 13.239 2.368 -0.153 1.00 0.00 O ATOM 782 CB VAL A 68 10.116 3.241 0.008 1.00 0.00 C ATOM 783 CG1 VAL A 68 9.220 4.366 0.504 1.00 0.00 C ATOM 784 CG2 VAL A 68 9.345 2.326 -0.944 1.00 0.00 C ATOM 0 H VAL A 68 10.176 4.343 -2.294 1.00 0.00 H new ATOM 0 HA VAL A 68 11.865 4.514 0.023 1.00 0.00 H new ATOM 0 HB VAL A 68 10.434 2.643 0.862 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.331 3.944 0.973 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.762 4.969 1.232 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.923 4.993 -0.337 1.00 0.00 H new ATOM 0 HG21 VAL A 68 8.458 1.941 -0.440 1.00 0.00 H new ATOM 0 HG22 VAL A 68 9.045 2.890 -1.827 1.00 0.00 H new ATOM 0 HG23 VAL A 68 9.982 1.494 -1.244 1.00 0.00 H new ATOM 794 N THR A 69 12.206 2.055 -2.121 1.00 0.00 N ATOM 795 CA THR A 69 12.994 0.886 -2.480 1.00 0.00 C ATOM 796 C THR A 69 14.441 1.267 -2.782 1.00 0.00 C ATOM 797 O THR A 69 15.362 0.488 -2.527 1.00 0.00 O ATOM 798 CB THR A 69 12.334 0.150 -3.662 1.00 0.00 C ATOM 799 OG1 THR A 69 11.039 -0.291 -3.254 1.00 0.00 O ATOM 800 CG2 THR A 69 13.133 -1.050 -4.138 1.00 0.00 C ATOM 0 H THR A 69 11.538 2.346 -2.834 1.00 0.00 H new ATOM 0 HA THR A 69 13.020 0.205 -1.630 1.00 0.00 H new ATOM 0 HB THR A 69 12.281 0.851 -4.495 1.00 0.00 H new ATOM 0 HG1 THR A 69 10.461 0.486 -3.103 1.00 0.00 H new ATOM 0 HG21 THR A 69 12.615 -1.525 -4.972 1.00 0.00 H new ATOM 0 HG22 THR A 69 14.121 -0.724 -4.463 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.237 -1.765 -3.322 1.00 0.00 H new ATOM 808 N ALA A 70 14.642 2.487 -3.267 1.00 0.00 N ATOM 809 CA ALA A 70 15.996 2.987 -3.468 1.00 0.00 C ATOM 810 C ALA A 70 16.687 3.220 -2.125 1.00 0.00 C ATOM 811 O ALA A 70 17.914 3.213 -2.035 1.00 0.00 O ATOM 812 CB ALA A 70 15.978 4.268 -4.287 1.00 0.00 C ATOM 0 H ALA A 70 13.900 3.138 -3.524 1.00 0.00 H new ATOM 0 HA ALA A 70 16.560 2.235 -4.020 1.00 0.00 H new ATOM 0 HB1 ALA A 70 16.998 4.625 -4.426 1.00 0.00 H new ATOM 0 HB2 ALA A 70 15.527 4.072 -5.260 1.00 0.00 H new ATOM 0 HB3 ALA A 70 15.396 5.027 -3.763 1.00 0.00 H new ATOM 818 N ILE A 71 15.887 3.423 -1.080 1.00 0.00 N ATOM 819 CA ILE A 71 16.422 3.580 0.270 1.00 0.00 C ATOM 820 C ILE A 71 16.769 2.212 0.849 1.00 0.00 C ATOM 821 O ILE A 71 17.637 2.084 1.712 1.00 0.00 O ATOM 822 CB ILE A 71 15.414 4.269 1.222 1.00 0.00 C ATOM 823 CG1 ILE A 71 14.779 5.495 0.561 1.00 0.00 C ATOM 824 CG2 ILE A 71 16.106 4.675 2.517 1.00 0.00 C ATOM 825 CD1 ILE A 71 13.744 6.186 1.427 1.00 0.00 C ATOM 0 H ILE A 71 14.871 3.482 -1.142 1.00 0.00 H new ATOM 0 HA ILE A 71 17.309 4.208 0.191 1.00 0.00 H new ATOM 0 HB ILE A 71 14.622 3.555 1.448 1.00 0.00 H new ATOM 0 HG12 ILE A 71 15.564 6.208 0.309 1.00 0.00 H new ATOM 0 HG13 ILE A 71 14.312 5.191 -0.376 1.00 0.00 H new ATOM 0 HG21 ILE A 71 15.387 5.158 3.178 1.00 0.00 H new ATOM 0 HG22 ILE A 71 16.510 3.789 3.007 1.00 0.00 H new ATOM 0 HG23 ILE A 71 16.917 5.368 2.294 1.00 0.00 H new ATOM 0 HD11 ILE A 71 13.338 7.045 0.893 1.00 0.00 H new ATOM 0 HD12 ILE A 71 12.939 5.489 1.658 1.00 0.00 H new ATOM 0 HD13 ILE A 71 14.210 6.522 2.353 1.00 0.00 H new ATOM 837 N GLY A 72 16.084 1.191 0.354 1.00 0.00 N ATOM 838 CA GLY A 72 16.294 -0.138 0.880 1.00 0.00 C ATOM 839 C GLY A 72 15.064 -0.671 1.585 1.00 0.00 C ATOM 840 O GLY A 72 15.084 -1.771 2.131 1.00 0.00 O ATOM 0 H GLY A 72 15.394 1.259 -0.394 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.566 -0.811 0.067 1.00 0.00 H new ATOM 0 HA3 GLY A 72 17.133 -0.124 1.576 1.00 0.00 H new ATOM 844 N TYR A 73 13.994 0.116 1.578 1.00 0.00 N ATOM 845 CA TYR A 73 12.747 -0.292 2.195 1.00 0.00 C ATOM 846 C TYR A 73 11.806 -0.891 1.157 1.00 0.00 C ATOM 847 O TYR A 73 11.270 -0.175 0.311 1.00 0.00 O ATOM 848 CB TYR A 73 12.085 0.906 2.872 1.00 0.00 C ATOM 849 CG TYR A 73 12.789 1.366 4.128 1.00 0.00 C ATOM 850 CD1 TYR A 73 12.586 0.714 5.339 1.00 0.00 C ATOM 851 CD2 TYR A 73 13.647 2.457 4.106 1.00 0.00 C ATOM 852 CE1 TYR A 73 13.225 1.133 6.489 1.00 0.00 C ATOM 853 CE2 TYR A 73 14.291 2.880 5.254 1.00 0.00 C ATOM 854 CZ TYR A 73 14.075 2.217 6.443 1.00 0.00 C ATOM 855 OH TYR A 73 14.713 2.638 7.586 1.00 0.00 O ATOM 0 H TYR A 73 13.970 1.041 1.150 1.00 0.00 H new ATOM 0 HA TYR A 73 12.963 -1.053 2.945 1.00 0.00 H new ATOM 0 HB2 TYR A 73 12.046 1.735 2.165 1.00 0.00 H new ATOM 0 HB3 TYR A 73 11.055 0.648 3.118 1.00 0.00 H new ATOM 0 HD1 TYR A 73 11.918 -0.134 5.381 1.00 0.00 H new ATOM 0 HD2 TYR A 73 13.814 2.983 3.178 1.00 0.00 H new ATOM 0 HE1 TYR A 73 13.059 0.613 7.421 1.00 0.00 H new ATOM 0 HE2 TYR A 73 14.961 3.727 5.219 1.00 0.00 H new ATOM 0 HH TYR A 73 15.276 3.413 7.380 1.00 0.00 H new ATOM 865 N PRO A 74 11.620 -2.219 1.191 1.00 0.00 N ATOM 866 CA PRO A 74 10.721 -2.929 0.275 1.00 0.00 C ATOM 867 C PRO A 74 9.293 -2.408 0.322 1.00 0.00 C ATOM 868 O PRO A 74 8.739 -2.197 1.399 1.00 0.00 O ATOM 869 CB PRO A 74 10.753 -4.362 0.803 1.00 0.00 C ATOM 870 CG PRO A 74 12.070 -4.479 1.469 1.00 0.00 C ATOM 871 CD PRO A 74 12.290 -3.148 2.118 1.00 0.00 C ATOM 0 HA PRO A 74 11.037 -2.814 -0.762 1.00 0.00 H new ATOM 0 HB2 PRO A 74 9.937 -4.547 1.501 1.00 0.00 H new ATOM 0 HB3 PRO A 74 10.651 -5.086 -0.005 1.00 0.00 H new ATOM 0 HG2 PRO A 74 12.071 -5.283 2.205 1.00 0.00 H new ATOM 0 HG3 PRO A 74 12.858 -4.704 0.750 1.00 0.00 H new ATOM 0 HD2 PRO A 74 11.854 -3.108 3.116 1.00 0.00 H new ATOM 0 HD3 PRO A 74 13.351 -2.920 2.224 1.00 0.00 H new ATOM 879 N ALA A 75 8.700 -2.211 -0.841 1.00 0.00 N ATOM 880 CA ALA A 75 7.297 -1.837 -0.897 1.00 0.00 C ATOM 881 C ALA A 75 6.541 -2.717 -1.881 1.00 0.00 C ATOM 882 O ALA A 75 7.138 -3.375 -2.734 1.00 0.00 O ATOM 883 CB ALA A 75 7.139 -0.370 -1.260 1.00 0.00 C ATOM 0 H ALA A 75 9.159 -2.302 -1.748 1.00 0.00 H new ATOM 0 HA ALA A 75 6.870 -1.989 0.094 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.080 -0.116 -1.295 1.00 0.00 H new ATOM 0 HB2 ALA A 75 7.635 0.246 -0.510 1.00 0.00 H new ATOM 0 HB3 ALA A 75 7.589 -0.186 -2.236 1.00 0.00 H new ATOM 889 N LYS A 76 5.227 -2.738 -1.740 1.00 0.00 N ATOM 890 CA LYS A 76 4.368 -3.535 -2.600 1.00 0.00 C ATOM 891 C LYS A 76 3.238 -2.667 -3.136 1.00 0.00 C ATOM 892 O LYS A 76 2.701 -1.830 -2.409 1.00 0.00 O ATOM 893 CB LYS A 76 3.765 -4.706 -1.813 1.00 0.00 C ATOM 894 CG LYS A 76 4.760 -5.498 -0.991 1.00 0.00 C ATOM 895 CD LYS A 76 5.472 -6.530 -1.829 1.00 0.00 C ATOM 896 CE LYS A 76 5.466 -7.873 -1.129 1.00 0.00 C ATOM 897 NZ LYS A 76 6.311 -7.874 0.095 1.00 0.00 N ATOM 0 H LYS A 76 4.726 -2.205 -1.029 1.00 0.00 H new ATOM 0 HA LYS A 76 4.965 -3.924 -3.425 1.00 0.00 H new ATOM 0 HB2 LYS A 76 2.992 -4.319 -1.149 1.00 0.00 H new ATOM 0 HB3 LYS A 76 3.274 -5.382 -2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 76 5.490 -4.820 -0.549 1.00 0.00 H new ATOM 0 HG3 LYS A 76 4.243 -5.990 -0.167 1.00 0.00 H new ATOM 0 HD2 LYS A 76 4.986 -6.617 -2.801 1.00 0.00 H new ATOM 0 HD3 LYS A 76 6.499 -6.213 -2.013 1.00 0.00 H new ATOM 0 HE2 LYS A 76 4.443 -8.137 -0.862 1.00 0.00 H new ATOM 0 HE3 LYS A 76 5.824 -8.640 -1.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 6.026 -8.660 0.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 7.309 -7.988 -0.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 6.189 -6.974 0.602 1.00 0.00 H new ATOM 911 N CYS A 77 2.891 -2.850 -4.401 1.00 0.00 N ATOM 912 CA CYS A 77 1.734 -2.174 -4.968 1.00 0.00 C ATOM 913 C CYS A 77 1.133 -3.025 -6.081 1.00 0.00 C ATOM 914 O CYS A 77 1.720 -3.178 -7.154 1.00 0.00 O ATOM 915 CB CYS A 77 2.097 -0.781 -5.487 1.00 0.00 C ATOM 916 SG CYS A 77 0.673 0.312 -5.656 1.00 0.00 S ATOM 0 H CYS A 77 3.390 -3.457 -5.051 1.00 0.00 H new ATOM 0 HA CYS A 77 0.993 -2.043 -4.179 1.00 0.00 H new ATOM 0 HB2 CYS A 77 2.818 -0.325 -4.808 1.00 0.00 H new ATOM 0 HB3 CYS A 77 2.588 -0.878 -6.455 1.00 0.00 H new ATOM 921 N CYS A 78 -0.039 -3.578 -5.817 1.00 0.00 N ATOM 922 CA CYS A 78 -0.650 -4.555 -6.706 1.00 0.00 C ATOM 923 C CYS A 78 -2.139 -4.280 -6.893 1.00 0.00 C ATOM 924 O CYS A 78 -2.700 -3.413 -6.227 1.00 0.00 O ATOM 925 CB CYS A 78 -0.429 -5.953 -6.130 1.00 0.00 C ATOM 926 SG CYS A 78 -0.529 -6.010 -4.311 1.00 0.00 S ATOM 0 H CYS A 78 -0.592 -3.365 -4.986 1.00 0.00 H new ATOM 0 HA CYS A 78 -0.183 -4.483 -7.688 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -1.172 -6.632 -6.549 1.00 0.00 H new ATOM 0 HB3 CYS A 78 0.549 -6.317 -6.444 1.00 0.00 H new ATOM 931 N CYS A 79 -2.767 -5.013 -7.808 1.00 0.00 N ATOM 932 CA CYS A 79 -4.193 -4.844 -8.051 1.00 0.00 C ATOM 933 C CYS A 79 -4.956 -6.041 -7.502 1.00 0.00 C ATOM 934 O CYS A 79 -4.974 -7.108 -8.113 1.00 0.00 O ATOM 935 CB CYS A 79 -4.485 -4.706 -9.546 1.00 0.00 C ATOM 936 SG CYS A 79 -3.546 -3.422 -10.389 1.00 0.00 S ATOM 0 H CYS A 79 -2.316 -5.722 -8.387 1.00 0.00 H new ATOM 0 HA CYS A 79 -4.515 -3.933 -7.546 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -4.282 -5.661 -10.030 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -5.548 -4.503 -9.676 1.00 0.00 H new ATOM 0 HG CYS A 79 -3.874 -3.399 -11.647 1.00 0.00 H new ATOM 942 N GLU A 80 -5.563 -5.842 -6.343 1.00 0.00 N ATOM 943 CA GLU A 80 -6.287 -6.885 -5.625 1.00 0.00 C ATOM 944 C GLU A 80 -6.818 -6.279 -4.338 1.00 0.00 C ATOM 945 O GLU A 80 -6.137 -5.440 -3.736 1.00 0.00 O ATOM 946 CB GLU A 80 -5.351 -8.069 -5.315 1.00 0.00 C ATOM 947 CG GLU A 80 -5.941 -9.125 -4.390 1.00 0.00 C ATOM 948 CD GLU A 80 -7.161 -9.808 -4.970 1.00 0.00 C ATOM 949 OE1 GLU A 80 -8.252 -9.206 -4.920 1.00 0.00 O ATOM 950 OE2 GLU A 80 -7.027 -10.946 -5.460 1.00 0.00 O ATOM 0 H GLU A 80 -5.568 -4.940 -5.866 1.00 0.00 H new ATOM 0 HA GLU A 80 -7.110 -7.262 -6.232 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -5.068 -8.546 -6.254 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -4.436 -7.683 -4.865 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -5.181 -9.875 -4.173 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -6.209 -8.660 -3.441 1.00 0.00 H new ATOM 957 N ASP A 81 -8.020 -6.656 -3.922 1.00 0.00 N ATOM 958 CA ASP A 81 -8.508 -6.129 -2.658 1.00 0.00 C ATOM 959 C ASP A 81 -7.609 -6.593 -1.544 1.00 0.00 C ATOM 960 O ASP A 81 -7.169 -7.749 -1.514 1.00 0.00 O ATOM 961 CB ASP A 81 -9.946 -6.541 -2.325 1.00 0.00 C ATOM 962 CG ASP A 81 -10.980 -5.864 -3.204 1.00 0.00 C ATOM 963 OD1 ASP A 81 -11.047 -4.614 -3.186 1.00 0.00 O ATOM 964 OD2 ASP A 81 -11.745 -6.575 -3.885 1.00 0.00 O ATOM 0 H ASP A 81 -8.647 -7.293 -4.413 1.00 0.00 H new ATOM 0 HA ASP A 81 -8.502 -5.044 -2.760 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.041 -7.622 -2.430 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -10.153 -6.303 -1.282 1.00 0.00 H new ATOM 969 N LEU A 82 -7.320 -5.680 -0.638 1.00 0.00 N ATOM 970 CA LEU A 82 -6.551 -5.992 0.548 1.00 0.00 C ATOM 971 C LEU A 82 -5.147 -6.453 0.152 1.00 0.00 C ATOM 972 O LEU A 82 -4.471 -7.127 0.927 1.00 0.00 O ATOM 973 CB LEU A 82 -7.247 -7.092 1.387 1.00 0.00 C ATOM 974 CG LEU A 82 -8.765 -6.940 1.646 1.00 0.00 C ATOM 975 CD1 LEU A 82 -9.198 -5.482 1.700 1.00 0.00 C ATOM 976 CD2 LEU A 82 -9.580 -7.734 0.640 1.00 0.00 C ATOM 0 H LEU A 82 -7.611 -4.705 -0.704 1.00 0.00 H new ATOM 0 HA LEU A 82 -6.480 -5.090 1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.085 -8.048 0.889 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -6.745 -7.147 2.353 1.00 0.00 H new ATOM 0 HG LEU A 82 -8.964 -7.359 2.633 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -10.271 -5.428 1.884 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.666 -4.974 2.504 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -8.968 -4.999 0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -10.642 -7.606 0.850 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.363 -7.377 -0.367 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -9.320 -8.790 0.714 1.00 0.00 H new ATOM 988 N CYS A 83 -4.712 -6.082 -1.056 1.00 0.00 N ATOM 989 CA CYS A 83 -3.433 -6.568 -1.578 1.00 0.00 C ATOM 990 C CYS A 83 -2.272 -5.958 -0.808 1.00 0.00 C ATOM 991 O CYS A 83 -1.227 -6.587 -0.644 1.00 0.00 O ATOM 992 CB CYS A 83 -3.297 -6.257 -3.074 1.00 0.00 C ATOM 993 SG CYS A 83 -2.063 -7.283 -3.941 1.00 0.00 S ATOM 0 H CYS A 83 -5.218 -5.456 -1.682 1.00 0.00 H new ATOM 0 HA CYS A 83 -3.408 -7.650 -1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -4.267 -6.394 -3.552 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.028 -5.207 -3.193 1.00 0.00 H new ATOM 998 N ASN A 84 -2.459 -4.736 -0.323 1.00 0.00 N ATOM 999 CA ASN A 84 -1.450 -4.128 0.528 1.00 0.00 C ATOM 1000 C ASN A 84 -1.587 -4.695 1.942 1.00 0.00 C ATOM 1001 O ASN A 84 -2.080 -4.045 2.865 1.00 0.00 O ATOM 1002 CB ASN A 84 -1.554 -2.593 0.505 1.00 0.00 C ATOM 1003 CG ASN A 84 -2.864 -2.043 1.037 1.00 0.00 C ATOM 1004 OD1 ASN A 84 -3.917 -2.677 0.940 1.00 0.00 O ATOM 1005 ND2 ASN A 84 -2.800 -0.845 1.590 1.00 0.00 N ATOM 0 H ASN A 84 -3.281 -4.159 -0.500 1.00 0.00 H new ATOM 0 HA ASN A 84 -0.457 -4.371 0.150 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -0.735 -2.177 1.092 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -1.419 -2.248 -0.520 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -3.645 -0.408 1.959 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -1.906 -0.357 1.648 1.00 0.00 H new