USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=15 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 53 GLN : amide:sc= -1.53! C(o=-6.1!,f=-13!) USER MOD Set 1.2: A 84 ASN : amide:sc= -4.57! C(o=-6.1!,f=-11!) USER MOD Set 2.1: A 57 THR OG1 : rot 180:sc= 0.378 USER MOD Set 2.2: A 60 GLN : amide:sc= 0 X(o=0.38,f=-0.089) USER MOD Set 3.1: A 24 THR OG1 : rot 170:sc= 0.387 USER MOD Set 3.2: A 33 THR OG1 : rot -125:sc= 0.416 USER MOD Single : A 21 LYS NZ :NH3+ 179:sc= -0.276 (180deg=-0.376) 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= 0.675 K(o=0.67,f=-7.3!) USER MOD Single : A 40 THR OG1 : rot 180:sc= -1.96! USER MOD Single : A 46 GLN :FLIP amide:sc= -0.0276 F(o=-1,f=-0.028) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -104:sc= 0.55 USER MOD Single : A 56 LYS NZ :NH3+ -154:sc= -1.88! (180deg=-4.46!) USER MOD Single : A 59 GLN : amide:sc= 1.05 K(o=1.1,f=-0.022) USER MOD Single : A 69 THR OG1 : rot -89:sc= -1.68! USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ -165:sc= 0.0222 (180deg=0.00413) USER MOD Single : A 79 CYS SG : rot 96:sc= 0.132 USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 20 -10.557 0.473 -5.944 1.00 0.00 N ATOM 29 CA LEU A 20 -9.971 -0.712 -5.335 1.00 0.00 C ATOM 30 C LEU A 20 -9.987 -0.547 -3.821 1.00 0.00 C ATOM 31 O LEU A 20 -10.040 0.577 -3.329 1.00 0.00 O ATOM 32 CB LEU A 20 -8.538 -0.903 -5.847 1.00 0.00 C ATOM 33 CG LEU A 20 -7.888 -2.248 -5.512 1.00 0.00 C ATOM 34 CD1 LEU A 20 -8.655 -3.388 -6.162 1.00 0.00 C ATOM 35 CD2 LEU A 20 -6.437 -2.258 -5.964 1.00 0.00 C ATOM 0 HA LEU A 20 -10.549 -1.597 -5.603 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -8.539 -0.780 -6.930 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -7.916 -0.107 -5.437 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.917 -2.388 -4.431 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.178 -4.336 -5.913 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.682 -3.391 -5.796 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.656 -3.256 -7.244 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.986 -3.220 -5.720 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.390 -2.098 -7.041 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.892 -1.463 -5.456 1.00 0.00 H new ATOM 47 N LYS A 21 -9.979 -1.644 -3.078 1.00 0.00 N ATOM 48 CA LYS A 21 -10.003 -1.531 -1.632 1.00 0.00 C ATOM 49 C LYS A 21 -8.664 -1.913 -1.017 1.00 0.00 C ATOM 50 O LYS A 21 -8.291 -3.091 -0.965 1.00 0.00 O ATOM 51 CB LYS A 21 -11.119 -2.399 -1.069 1.00 0.00 C ATOM 52 CG LYS A 21 -12.483 -2.011 -1.605 1.00 0.00 C ATOM 53 CD LYS A 21 -13.552 -2.993 -1.187 1.00 0.00 C ATOM 54 CE LYS A 21 -13.342 -4.358 -1.818 1.00 0.00 C ATOM 55 NZ LYS A 21 -13.247 -4.284 -3.302 1.00 0.00 N ATOM 0 H LYS A 21 -9.957 -2.597 -3.442 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.192 -0.489 -1.374 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.920 -3.443 -1.312 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.123 -2.320 0.018 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.744 -1.015 -1.246 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.444 -1.958 -2.693 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.551 -3.091 -0.101 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.531 -2.608 -1.472 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.431 -4.804 -1.419 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.166 -5.015 -1.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.087 -5.237 -3.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.133 -3.899 -3.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.455 -3.665 -3.569 1.00 0.00 H new ATOM 69 N CYS A 22 -7.946 -0.909 -0.551 1.00 0.00 N ATOM 70 CA CYS A 22 -6.682 -1.150 0.115 1.00 0.00 C ATOM 71 C CYS A 22 -6.835 -0.838 1.598 1.00 0.00 C ATOM 72 O CYS A 22 -7.828 -0.229 2.006 1.00 0.00 O ATOM 73 CB CYS A 22 -5.568 -0.292 -0.496 1.00 0.00 C ATOM 74 SG CYS A 22 -5.556 -0.232 -2.322 1.00 0.00 S ATOM 0 H CYS A 22 -8.214 0.073 -0.621 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.405 -2.196 -0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.662 0.725 -0.114 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.606 -0.674 -0.153 1.00 0.00 H new ATOM 79 N PHE A 23 -5.874 -1.263 2.403 1.00 0.00 N ATOM 80 CA PHE A 23 -5.938 -0.972 3.825 1.00 0.00 C ATOM 81 C PHE A 23 -5.452 0.440 4.099 1.00 0.00 C ATOM 82 O PHE A 23 -4.415 0.859 3.584 1.00 0.00 O ATOM 83 CB PHE A 23 -5.087 -1.956 4.630 1.00 0.00 C ATOM 84 CG PHE A 23 -5.651 -3.345 4.721 1.00 0.00 C ATOM 85 CD1 PHE A 23 -5.387 -4.286 3.739 1.00 0.00 C ATOM 86 CD2 PHE A 23 -6.432 -3.713 5.802 1.00 0.00 C ATOM 87 CE1 PHE A 23 -5.894 -5.566 3.835 1.00 0.00 C ATOM 88 CE2 PHE A 23 -6.940 -4.992 5.905 1.00 0.00 C ATOM 89 CZ PHE A 23 -6.672 -5.920 4.919 1.00 0.00 C ATOM 0 H PHE A 23 -5.059 -1.798 2.105 1.00 0.00 H new ATOM 0 HA PHE A 23 -6.979 -1.070 4.133 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.095 -2.010 4.181 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.959 -1.564 5.639 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.778 -4.015 2.889 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -6.647 -2.990 6.575 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.682 -6.290 3.062 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.546 -5.266 6.756 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.070 -6.921 4.995 1.00 0.00 H new ATOM 99 N THR A 24 -6.214 1.173 4.884 1.00 0.00 N ATOM 100 CA THR A 24 -5.776 2.460 5.378 1.00 0.00 C ATOM 101 C THR A 24 -5.320 2.316 6.823 1.00 0.00 C ATOM 102 O THR A 24 -6.011 1.705 7.642 1.00 0.00 O ATOM 103 CB THR A 24 -6.890 3.516 5.271 1.00 0.00 C ATOM 104 OG1 THR A 24 -8.159 2.926 5.584 1.00 0.00 O ATOM 105 CG2 THR A 24 -6.930 4.118 3.873 1.00 0.00 C ATOM 0 H THR A 24 -7.145 0.896 5.195 1.00 0.00 H new ATOM 0 HA THR A 24 -4.944 2.801 4.762 1.00 0.00 H new ATOM 0 HB THR A 24 -6.678 4.312 5.985 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.835 3.630 5.671 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.725 4.862 3.820 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.974 4.592 3.654 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.120 3.331 3.143 1.00 0.00 H new ATOM 113 N ARG A 25 -4.146 2.839 7.131 1.00 0.00 N ATOM 114 CA ARG A 25 -3.598 2.681 8.465 1.00 0.00 C ATOM 115 C ARG A 25 -4.182 3.741 9.390 1.00 0.00 C ATOM 116 O ARG A 25 -3.866 4.923 9.272 1.00 0.00 O ATOM 117 CB ARG A 25 -2.071 2.795 8.412 1.00 0.00 C ATOM 118 CG ARG A 25 -1.351 2.059 9.530 1.00 0.00 C ATOM 119 CD ARG A 25 -1.627 0.566 9.471 1.00 0.00 C ATOM 120 NE ARG A 25 -0.753 -0.197 10.362 1.00 0.00 N ATOM 121 CZ ARG A 25 -1.161 -0.800 11.475 1.00 0.00 C ATOM 122 NH1 ARG A 25 -2.415 -0.666 11.885 1.00 0.00 N ATOM 123 NH2 ARG A 25 -0.307 -1.531 12.177 1.00 0.00 N ATOM 0 H ARG A 25 -3.561 3.369 6.485 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.862 1.697 8.853 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.722 2.408 7.454 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.795 3.849 8.450 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.278 2.237 9.454 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.672 2.453 10.494 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.667 0.380 9.740 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.495 0.215 8.448 1.00 0.00 H new ATOM 0 HE ARG A 25 0.233 -0.271 10.114 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.070 -0.099 11.346 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.725 -1.130 12.739 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.658 -1.629 11.863 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.615 -1.995 13.031 1.00 0.00 H new ATOM 182 N ARG A 30 -5.955 -1.376 10.733 1.00 0.00 N ATOM 183 CA ARG A 30 -5.851 -1.183 9.299 1.00 0.00 C ATOM 184 C ARG A 30 -7.197 -1.490 8.668 1.00 0.00 C ATOM 185 O ARG A 30 -7.648 -2.636 8.659 1.00 0.00 O ATOM 186 CB ARG A 30 -4.752 -2.063 8.699 1.00 0.00 C ATOM 187 CG ARG A 30 -4.680 -3.459 9.294 1.00 0.00 C ATOM 188 CD ARG A 30 -3.572 -4.267 8.648 1.00 0.00 C ATOM 189 NE ARG A 30 -2.979 -5.226 9.578 1.00 0.00 N ATOM 190 CZ ARG A 30 -1.710 -5.159 9.983 1.00 0.00 C ATOM 191 NH1 ARG A 30 -0.926 -4.193 9.528 1.00 0.00 N ATOM 192 NH2 ARG A 30 -1.224 -6.053 10.837 1.00 0.00 N ATOM 0 HA ARG A 30 -5.578 -0.148 9.093 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.914 -2.146 7.624 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.790 -1.570 8.839 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.508 -3.392 10.368 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.634 -3.967 9.155 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.968 -4.799 7.783 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.798 -3.593 8.281 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.563 -5.982 9.934 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.294 -3.505 8.871 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.045 -4.137 9.835 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.823 -6.800 11.189 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.252 -5.993 11.140 1.00 0.00 H new ATOM 206 N THR A 31 -7.825 -0.467 8.130 1.00 0.00 N ATOM 207 CA THR A 31 -9.205 -0.574 7.713 1.00 0.00 C ATOM 208 C THR A 31 -9.320 -0.863 6.219 1.00 0.00 C ATOM 209 O THR A 31 -8.643 -0.235 5.401 1.00 0.00 O ATOM 210 CB THR A 31 -9.952 0.731 8.039 1.00 0.00 C ATOM 211 OG1 THR A 31 -9.476 1.265 9.286 1.00 0.00 O ATOM 212 CG2 THR A 31 -11.453 0.495 8.126 1.00 0.00 C ATOM 0 H THR A 31 -7.402 0.447 7.971 1.00 0.00 H new ATOM 0 HA THR A 31 -9.652 -1.406 8.257 1.00 0.00 H new ATOM 0 HB THR A 31 -9.761 1.443 7.236 1.00 0.00 H new ATOM 0 HG1 THR A 31 -9.953 2.097 9.489 1.00 0.00 H new ATOM 0 HG21 THR A 31 -11.956 1.434 8.357 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.817 0.114 7.172 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.662 -0.232 8.911 1.00 0.00 H new ATOM 220 N VAL A 32 -10.165 -1.827 5.868 1.00 0.00 N ATOM 221 CA VAL A 32 -10.467 -2.092 4.469 1.00 0.00 C ATOM 222 C VAL A 32 -11.348 -0.979 3.922 1.00 0.00 C ATOM 223 O VAL A 32 -12.529 -0.888 4.261 1.00 0.00 O ATOM 224 CB VAL A 32 -11.190 -3.442 4.272 1.00 0.00 C ATOM 225 CG1 VAL A 32 -11.528 -3.665 2.806 1.00 0.00 C ATOM 226 CG2 VAL A 32 -10.347 -4.589 4.801 1.00 0.00 C ATOM 0 H VAL A 32 -10.649 -2.434 6.530 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.519 -2.136 3.934 1.00 0.00 H new ATOM 0 HB VAL A 32 -12.121 -3.410 4.839 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -12.037 -4.622 2.691 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -12.179 -2.864 2.457 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.610 -3.669 2.218 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.877 -5.530 4.651 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.397 -4.619 4.267 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.161 -4.443 5.865 1.00 0.00 H new ATOM 236 N THR A 33 -10.773 -0.128 3.099 1.00 0.00 N ATOM 237 CA THR A 33 -11.515 0.991 2.562 1.00 0.00 C ATOM 238 C THR A 33 -11.527 0.974 1.045 1.00 0.00 C ATOM 239 O THR A 33 -10.518 0.670 0.413 1.00 0.00 O ATOM 240 CB THR A 33 -10.930 2.327 3.050 1.00 0.00 C ATOM 241 OG1 THR A 33 -9.498 2.304 2.943 1.00 0.00 O ATOM 242 CG2 THR A 33 -11.329 2.597 4.490 1.00 0.00 C ATOM 0 H THR A 33 -9.803 -0.189 2.790 1.00 0.00 H new ATOM 0 HA THR A 33 -12.539 0.894 2.922 1.00 0.00 H new ATOM 0 HB THR A 33 -11.329 3.124 2.423 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.101 2.511 3.815 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.904 3.547 4.813 1.00 0.00 H new ATOM 0 HG22 THR A 33 -12.416 2.642 4.564 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.954 1.796 5.128 1.00 0.00 H new ATOM 250 N THR A 34 -12.678 1.277 0.472 1.00 0.00 N ATOM 251 CA THR A 34 -12.769 1.427 -0.966 1.00 0.00 C ATOM 252 C THR A 34 -12.202 2.784 -1.365 1.00 0.00 C ATOM 253 O THR A 34 -12.715 3.832 -0.972 1.00 0.00 O ATOM 254 CB THR A 34 -14.225 1.253 -1.459 1.00 0.00 C ATOM 255 OG1 THR A 34 -14.346 1.632 -2.835 1.00 0.00 O ATOM 256 CG2 THR A 34 -15.197 2.054 -0.606 1.00 0.00 C ATOM 0 H THR A 34 -13.553 1.422 0.975 1.00 0.00 H new ATOM 0 HA THR A 34 -12.181 0.644 -1.445 1.00 0.00 H new ATOM 0 HB THR A 34 -14.479 0.197 -1.364 1.00 0.00 H new ATOM 0 HG1 THR A 34 -15.274 1.513 -3.127 1.00 0.00 H new ATOM 0 HG21 THR A 34 -16.211 1.910 -0.978 1.00 0.00 H new ATOM 0 HG22 THR A 34 -15.139 1.715 0.428 1.00 0.00 H new ATOM 0 HG23 THR A 34 -14.939 3.112 -0.656 1.00 0.00 H new ATOM 264 N CYS A 35 -11.123 2.748 -2.119 1.00 0.00 N ATOM 265 CA CYS A 35 -10.354 3.938 -2.424 1.00 0.00 C ATOM 266 C CYS A 35 -10.885 4.616 -3.689 1.00 0.00 C ATOM 267 O CYS A 35 -11.830 4.126 -4.306 1.00 0.00 O ATOM 268 CB CYS A 35 -8.887 3.531 -2.564 1.00 0.00 C ATOM 269 SG CYS A 35 -8.404 2.223 -1.377 1.00 0.00 S ATOM 0 H CYS A 35 -10.754 1.894 -2.538 1.00 0.00 H new ATOM 0 HA CYS A 35 -10.447 4.669 -1.621 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.706 3.180 -3.580 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.255 4.406 -2.412 1.00 0.00 H new ATOM 274 N ALA A 36 -10.288 5.746 -4.062 1.00 0.00 N ATOM 275 CA ALA A 36 -10.791 6.540 -5.180 1.00 0.00 C ATOM 276 C ALA A 36 -10.582 5.843 -6.522 1.00 0.00 C ATOM 277 O ALA A 36 -9.746 4.949 -6.650 1.00 0.00 O ATOM 278 CB ALA A 36 -10.133 7.913 -5.192 1.00 0.00 C ATOM 0 H ALA A 36 -9.459 6.131 -3.609 1.00 0.00 H new ATOM 0 HA ALA A 36 -11.865 6.656 -5.037 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.518 8.493 -6.031 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.356 8.431 -4.259 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -9.054 7.798 -5.295 1.00 0.00 H new ATOM 284 N GLU A 37 -11.341 6.292 -7.520 1.00 0.00 N ATOM 285 CA GLU A 37 -11.312 5.710 -8.860 1.00 0.00 C ATOM 286 C GLU A 37 -9.915 5.713 -9.476 1.00 0.00 C ATOM 287 O GLU A 37 -9.566 4.804 -10.236 1.00 0.00 O ATOM 288 CB GLU A 37 -12.276 6.469 -9.771 1.00 0.00 C ATOM 289 CG GLU A 37 -13.691 5.922 -9.747 1.00 0.00 C ATOM 290 CD GLU A 37 -13.745 4.502 -10.268 1.00 0.00 C ATOM 291 OE1 GLU A 37 -13.433 4.296 -11.458 1.00 0.00 O ATOM 292 OE2 GLU A 37 -14.053 3.585 -9.488 1.00 0.00 O ATOM 0 H GLU A 37 -11.994 7.070 -7.422 1.00 0.00 H new ATOM 0 HA GLU A 37 -11.619 4.669 -8.764 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -12.295 7.517 -9.473 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -11.899 6.435 -10.793 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -14.077 5.952 -8.728 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -14.338 6.557 -10.351 1.00 0.00 H new ATOM 299 N GLU A 38 -9.126 6.730 -9.156 1.00 0.00 N ATOM 300 CA GLU A 38 -7.787 6.858 -9.713 1.00 0.00 C ATOM 301 C GLU A 38 -6.830 5.859 -9.075 1.00 0.00 C ATOM 302 O GLU A 38 -5.882 5.387 -9.711 1.00 0.00 O ATOM 303 CB GLU A 38 -7.263 8.276 -9.519 1.00 0.00 C ATOM 304 CG GLU A 38 -7.171 8.665 -8.067 1.00 0.00 C ATOM 305 CD GLU A 38 -6.538 10.024 -7.856 1.00 0.00 C ATOM 306 OE1 GLU A 38 -5.290 10.106 -7.875 1.00 0.00 O ATOM 307 OE2 GLU A 38 -7.287 11.003 -7.676 1.00 0.00 O ATOM 0 H GLU A 38 -9.390 7.477 -8.514 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.847 6.643 -10.780 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.278 8.361 -9.977 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.918 8.976 -10.038 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.171 8.665 -7.633 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.591 7.913 -7.532 1.00 0.00 H new ATOM 314 N GLN A 39 -7.103 5.515 -7.826 1.00 0.00 N ATOM 315 CA GLN A 39 -6.179 4.702 -7.059 1.00 0.00 C ATOM 316 C GLN A 39 -6.400 3.230 -7.365 1.00 0.00 C ATOM 317 O GLN A 39 -7.219 2.560 -6.738 1.00 0.00 O ATOM 318 CB GLN A 39 -6.353 4.988 -5.569 1.00 0.00 C ATOM 319 CG GLN A 39 -6.556 6.466 -5.287 1.00 0.00 C ATOM 320 CD GLN A 39 -6.724 6.781 -3.817 1.00 0.00 C ATOM 321 OE1 GLN A 39 -7.821 6.692 -3.269 1.00 0.00 O ATOM 322 NE2 GLN A 39 -5.646 7.190 -3.179 1.00 0.00 N ATOM 0 H GLN A 39 -7.951 5.785 -7.327 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.156 4.954 -7.339 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.208 4.427 -5.191 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.475 4.634 -5.028 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.703 7.023 -5.675 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -7.436 6.814 -5.828 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.754 7.250 -3.671 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.703 7.447 -2.194 1.00 0.00 H new ATOM 331 N THR A 40 -5.678 2.755 -8.362 1.00 0.00 N ATOM 332 CA THR A 40 -5.822 1.389 -8.827 1.00 0.00 C ATOM 333 C THR A 40 -4.688 0.502 -8.319 1.00 0.00 C ATOM 334 O THR A 40 -4.473 -0.603 -8.817 1.00 0.00 O ATOM 335 CB THR A 40 -5.859 1.369 -10.361 1.00 0.00 C ATOM 336 OG1 THR A 40 -5.077 2.463 -10.873 1.00 0.00 O ATOM 337 CG2 THR A 40 -7.287 1.474 -10.872 1.00 0.00 C ATOM 0 H THR A 40 -4.981 3.300 -8.869 1.00 0.00 H new ATOM 0 HA THR A 40 -6.757 0.991 -8.431 1.00 0.00 H new ATOM 0 HB THR A 40 -5.442 0.423 -10.706 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.099 2.450 -11.853 1.00 0.00 H new ATOM 0 HG21 THR A 40 -7.286 1.458 -11.962 1.00 0.00 H new ATOM 0 HG22 THR A 40 -7.870 0.633 -10.497 1.00 0.00 H new ATOM 0 HG23 THR A 40 -7.730 2.407 -10.524 1.00 0.00 H new ATOM 345 N ARG A 41 -3.952 0.995 -7.335 1.00 0.00 N ATOM 346 CA ARG A 41 -2.914 0.201 -6.717 1.00 0.00 C ATOM 347 C ARG A 41 -2.991 0.343 -5.204 1.00 0.00 C ATOM 348 O ARG A 41 -3.732 1.174 -4.679 1.00 0.00 O ATOM 349 CB ARG A 41 -1.532 0.644 -7.204 1.00 0.00 C ATOM 350 CG ARG A 41 -0.558 -0.493 -7.433 1.00 0.00 C ATOM 351 CD ARG A 41 -1.064 -1.474 -8.482 1.00 0.00 C ATOM 352 NE ARG A 41 -0.001 -2.367 -8.945 1.00 0.00 N ATOM 353 CZ ARG A 41 0.032 -2.927 -10.156 1.00 0.00 C ATOM 354 NH1 ARG A 41 -0.950 -2.701 -11.024 1.00 0.00 N ATOM 355 NH2 ARG A 41 1.049 -3.711 -10.497 1.00 0.00 N ATOM 0 H ARG A 41 -4.057 1.935 -6.953 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.064 -0.842 -6.995 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.648 1.200 -8.134 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.105 1.331 -6.473 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.404 -0.089 -7.749 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.389 -1.021 -6.494 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.879 -2.065 -8.065 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.471 -0.923 -9.330 1.00 0.00 H new ATOM 0 HE ARG A 41 0.763 -2.574 -8.302 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.731 -2.098 -10.765 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.922 -3.130 -11.949 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.804 -3.885 -9.833 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.075 -4.139 -11.422 1.00 0.00 H new ATOM 369 N CYS A 42 -2.201 -0.449 -4.522 1.00 0.00 N ATOM 370 CA CYS A 42 -2.171 -0.395 -3.069 1.00 0.00 C ATOM 371 C CYS A 42 -0.728 -0.314 -2.609 1.00 0.00 C ATOM 372 O CYS A 42 0.111 -1.088 -3.068 1.00 0.00 O ATOM 373 CB CYS A 42 -2.830 -1.629 -2.447 1.00 0.00 C ATOM 374 SG CYS A 42 -4.572 -1.911 -2.913 1.00 0.00 S ATOM 0 H CYS A 42 -1.572 -1.136 -4.939 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.728 0.485 -2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.251 -2.509 -2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.772 -1.542 -1.362 1.00 0.00 H new ATOM 379 N LEU A 43 -0.440 0.612 -1.716 1.00 0.00 N ATOM 380 CA LEU A 43 0.924 0.806 -1.262 1.00 0.00 C ATOM 381 C LEU A 43 1.153 0.052 0.040 1.00 0.00 C ATOM 382 O LEU A 43 0.419 0.240 1.011 1.00 0.00 O ATOM 383 CB LEU A 43 1.192 2.302 -1.056 1.00 0.00 C ATOM 384 CG LEU A 43 2.632 2.787 -1.292 1.00 0.00 C ATOM 385 CD1 LEU A 43 2.784 4.238 -0.866 1.00 0.00 C ATOM 386 CD2 LEU A 43 3.645 1.916 -0.576 1.00 0.00 C ATOM 0 H LEU A 43 -1.125 1.238 -1.293 1.00 0.00 H new ATOM 0 HA LEU A 43 1.610 0.420 -2.016 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.532 2.860 -1.721 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.909 2.560 -0.036 1.00 0.00 H new ATOM 0 HG LEU A 43 2.830 2.711 -2.361 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.810 4.563 -1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.102 4.861 -1.446 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.549 4.332 0.194 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.650 2.293 -0.769 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.449 1.936 0.496 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.566 0.892 -0.940 1.00 0.00 H new ATOM 398 N PHE A 44 2.148 -0.819 0.038 1.00 0.00 N ATOM 399 CA PHE A 44 2.606 -1.457 1.258 1.00 0.00 C ATOM 400 C PHE A 44 4.121 -1.366 1.351 1.00 0.00 C ATOM 401 O PHE A 44 4.840 -2.001 0.575 1.00 0.00 O ATOM 402 CB PHE A 44 2.166 -2.926 1.324 1.00 0.00 C ATOM 403 CG PHE A 44 2.800 -3.692 2.461 1.00 0.00 C ATOM 404 CD1 PHE A 44 2.307 -3.591 3.752 1.00 0.00 C ATOM 405 CD2 PHE A 44 3.898 -4.508 2.233 1.00 0.00 C ATOM 406 CE1 PHE A 44 2.901 -4.290 4.789 1.00 0.00 C ATOM 407 CE2 PHE A 44 4.493 -5.204 3.264 1.00 0.00 C ATOM 408 CZ PHE A 44 3.996 -5.098 4.544 1.00 0.00 C ATOM 0 H PHE A 44 2.656 -1.101 -0.801 1.00 0.00 H new ATOM 0 HA PHE A 44 2.155 -0.933 2.101 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.082 -2.968 1.427 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.416 -3.415 0.382 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.452 -2.962 3.951 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.293 -4.600 1.232 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.508 -4.204 5.791 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.349 -5.832 3.068 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.459 -5.644 5.353 1.00 0.00 H new ATOM 418 N VAL A 45 4.605 -0.550 2.273 1.00 0.00 N ATOM 419 CA VAL A 45 6.029 -0.528 2.551 1.00 0.00 C ATOM 420 C VAL A 45 6.298 -1.363 3.794 1.00 0.00 C ATOM 421 O VAL A 45 5.578 -1.267 4.790 1.00 0.00 O ATOM 422 CB VAL A 45 6.586 0.905 2.745 1.00 0.00 C ATOM 423 CG1 VAL A 45 8.099 0.880 2.912 1.00 0.00 C ATOM 424 CG2 VAL A 45 6.198 1.800 1.575 1.00 0.00 C ATOM 0 H VAL A 45 4.045 0.094 2.831 1.00 0.00 H new ATOM 0 HA VAL A 45 6.543 -0.944 1.685 1.00 0.00 H new ATOM 0 HB VAL A 45 6.146 1.315 3.654 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.467 1.897 3.047 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.359 0.282 3.785 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.556 0.443 2.024 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.600 2.801 1.733 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.604 1.388 0.651 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.112 1.853 1.502 1.00 0.00 H new ATOM 434 N GLN A 46 7.312 -2.197 3.710 1.00 0.00 N ATOM 435 CA GLN A 46 7.647 -3.128 4.770 1.00 0.00 C ATOM 436 C GLN A 46 8.693 -2.527 5.713 1.00 0.00 C ATOM 437 O GLN A 46 9.825 -2.249 5.314 1.00 0.00 O ATOM 438 CB GLN A 46 8.123 -4.433 4.116 1.00 0.00 C ATOM 439 CG GLN A 46 9.049 -5.297 4.955 1.00 0.00 C ATOM 440 CD GLN A 46 8.410 -5.789 6.240 1.00 0.00 C ATOM 441 OE1 GLN A 46 7.093 -5.934 6.231 1.00 0.00 O flip ATOM 442 NE2 GLN A 46 9.092 -6.031 7.230 1.00 0.00 N flip ATOM 0 H GLN A 46 7.931 -2.250 2.901 1.00 0.00 H new ATOM 0 HA GLN A 46 6.775 -3.339 5.389 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.247 -5.025 3.851 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.633 -4.185 3.185 1.00 0.00 H new ATOM 0 HG2 GLN A 46 9.368 -6.156 4.364 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.945 -4.727 5.198 1.00 0.00 H new ATOM 0 HE21 GLN A 46 10.104 -5.906 7.195 1.00 0.00 H new ATOM 0 HE22 GLN A 46 8.648 -6.357 8.088 1.00 0.00 H new ATOM 451 N LEU A 47 8.286 -2.305 6.960 1.00 0.00 N ATOM 452 CA LEU A 47 9.167 -1.717 7.963 1.00 0.00 C ATOM 453 C LEU A 47 9.582 -2.780 8.978 1.00 0.00 C ATOM 454 O LEU A 47 8.877 -3.768 9.164 1.00 0.00 O ATOM 455 CB LEU A 47 8.474 -0.549 8.690 1.00 0.00 C ATOM 456 CG LEU A 47 8.276 0.745 7.887 1.00 0.00 C ATOM 457 CD1 LEU A 47 9.600 1.248 7.340 1.00 0.00 C ATOM 458 CD2 LEU A 47 7.272 0.555 6.764 1.00 0.00 C ATOM 0 H LEU A 47 7.350 -2.524 7.300 1.00 0.00 H new ATOM 0 HA LEU A 47 10.051 -1.332 7.455 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.496 -0.892 9.029 1.00 0.00 H new ATOM 0 HB3 LEU A 47 9.055 -0.311 9.581 1.00 0.00 H new ATOM 0 HG LEU A 47 7.875 1.496 8.568 1.00 0.00 H new ATOM 0 HD11 LEU A 47 9.435 2.165 6.775 1.00 0.00 H new ATOM 0 HD12 LEU A 47 10.282 1.448 8.166 1.00 0.00 H new ATOM 0 HD13 LEU A 47 10.034 0.492 6.686 1.00 0.00 H new ATOM 0 HD21 LEU A 47 7.157 1.491 6.217 1.00 0.00 H new ATOM 0 HD22 LEU A 47 7.627 -0.221 6.086 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.310 0.258 7.182 1.00 0.00 H new ATOM 470 N PRO A 48 10.720 -2.579 9.665 1.00 0.00 N ATOM 471 CA PRO A 48 11.274 -3.560 10.614 1.00 0.00 C ATOM 472 C PRO A 48 10.466 -3.699 11.912 1.00 0.00 C ATOM 473 O PRO A 48 10.957 -4.270 12.886 1.00 0.00 O ATOM 474 CB PRO A 48 12.672 -3.005 10.935 1.00 0.00 C ATOM 475 CG PRO A 48 12.925 -1.938 9.924 1.00 0.00 C ATOM 476 CD PRO A 48 11.579 -1.394 9.559 1.00 0.00 C ATOM 0 HA PRO A 48 11.267 -4.558 10.177 1.00 0.00 H new ATOM 0 HB2 PRO A 48 12.710 -2.602 11.947 1.00 0.00 H new ATOM 0 HB3 PRO A 48 13.427 -3.788 10.875 1.00 0.00 H new ATOM 0 HG2 PRO A 48 13.565 -1.156 10.333 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.434 -2.342 9.049 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.264 -0.602 10.238 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.570 -0.974 8.553 1.00 0.00 H new ATOM 484 N TYR A 49 9.238 -3.186 11.923 1.00 0.00 N ATOM 485 CA TYR A 49 8.419 -3.252 13.134 1.00 0.00 C ATOM 486 C TYR A 49 6.989 -2.806 12.848 1.00 0.00 C ATOM 487 O TYR A 49 6.044 -3.272 13.479 1.00 0.00 O ATOM 488 CB TYR A 49 9.024 -2.399 14.264 1.00 0.00 C ATOM 489 CG TYR A 49 9.193 -0.930 13.927 1.00 0.00 C ATOM 490 CD1 TYR A 49 10.273 -0.489 13.169 1.00 0.00 C ATOM 491 CD2 TYR A 49 8.279 0.016 14.375 1.00 0.00 C ATOM 492 CE1 TYR A 49 10.434 0.846 12.865 1.00 0.00 C ATOM 493 CE2 TYR A 49 8.433 1.356 14.073 1.00 0.00 C ATOM 494 CZ TYR A 49 9.511 1.766 13.319 1.00 0.00 C ATOM 495 OH TYR A 49 9.669 3.099 13.019 1.00 0.00 O ATOM 0 H TYR A 49 8.794 -2.729 11.126 1.00 0.00 H new ATOM 0 HA TYR A 49 8.402 -4.291 13.462 1.00 0.00 H new ATOM 0 HB2 TYR A 49 8.389 -2.485 15.146 1.00 0.00 H new ATOM 0 HB3 TYR A 49 9.997 -2.811 14.531 1.00 0.00 H new ATOM 0 HD1 TYR A 49 10.998 -1.205 12.812 1.00 0.00 H new ATOM 0 HD2 TYR A 49 7.434 -0.301 14.969 1.00 0.00 H new ATOM 0 HE1 TYR A 49 11.278 1.170 12.275 1.00 0.00 H new ATOM 0 HE2 TYR A 49 7.712 2.078 14.426 1.00 0.00 H new ATOM 0 HH TYR A 49 8.933 3.612 13.413 1.00 0.00 H new ATOM 505 N SER A 50 6.843 -1.897 11.898 1.00 0.00 N ATOM 506 CA SER A 50 5.537 -1.399 11.509 1.00 0.00 C ATOM 507 C SER A 50 5.332 -1.600 10.014 1.00 0.00 C ATOM 508 O SER A 50 6.107 -2.308 9.369 1.00 0.00 O ATOM 509 CB SER A 50 5.417 0.081 11.879 1.00 0.00 C ATOM 510 OG SER A 50 6.526 0.822 11.389 1.00 0.00 O ATOM 0 H SER A 50 7.620 -1.487 11.380 1.00 0.00 H new ATOM 0 HA SER A 50 4.763 -1.953 12.041 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.493 0.488 11.468 1.00 0.00 H new ATOM 0 HB3 SER A 50 5.357 0.185 12.962 1.00 0.00 H new ATOM 0 HG SER A 50 7.139 1.021 12.128 1.00 0.00 H new ATOM 516 N GLU A 51 4.296 -0.989 9.463 1.00 0.00 N ATOM 517 CA GLU A 51 4.071 -1.108 8.037 1.00 0.00 C ATOM 518 C GLU A 51 3.375 0.128 7.482 1.00 0.00 C ATOM 519 O GLU A 51 2.611 0.797 8.180 1.00 0.00 O ATOM 520 CB GLU A 51 3.243 -2.362 7.722 1.00 0.00 C ATOM 521 CG GLU A 51 1.811 -2.323 8.248 1.00 0.00 C ATOM 522 CD GLU A 51 1.710 -2.456 9.757 1.00 0.00 C ATOM 523 OE1 GLU A 51 1.802 -1.425 10.459 1.00 0.00 O ATOM 524 OE2 GLU A 51 1.500 -3.588 10.244 1.00 0.00 O ATOM 0 H GLU A 51 3.615 -0.421 9.967 1.00 0.00 H new ATOM 0 HA GLU A 51 5.045 -1.197 7.556 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.216 -2.502 6.641 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.748 -3.231 8.144 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.347 -1.385 7.943 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.241 -3.127 7.783 1.00 0.00 H new ATOM 531 N ILE A 52 3.661 0.428 6.226 1.00 0.00 N ATOM 532 CA ILE A 52 2.996 1.518 5.532 1.00 0.00 C ATOM 533 C ILE A 52 1.877 0.969 4.667 1.00 0.00 C ATOM 534 O ILE A 52 2.094 0.030 3.899 1.00 0.00 O ATOM 535 CB ILE A 52 3.981 2.298 4.650 1.00 0.00 C ATOM 536 CG1 ILE A 52 4.966 3.065 5.522 1.00 0.00 C ATOM 537 CG2 ILE A 52 3.257 3.246 3.705 1.00 0.00 C ATOM 538 CD1 ILE A 52 4.311 4.030 6.486 1.00 0.00 C ATOM 0 H ILE A 52 4.352 -0.070 5.665 1.00 0.00 H new ATOM 0 HA ILE A 52 2.589 2.197 6.282 1.00 0.00 H new ATOM 0 HB ILE A 52 4.527 1.580 4.039 1.00 0.00 H new ATOM 0 HG12 ILE A 52 5.566 2.352 6.088 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.651 3.618 4.879 1.00 0.00 H new ATOM 0 HG21 ILE A 52 3.986 3.781 3.097 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.592 2.676 3.056 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.673 3.961 4.284 1.00 0.00 H new ATOM 0 HD11 ILE A 52 5.078 4.537 7.071 1.00 0.00 H new ATOM 0 HD12 ILE A 52 3.734 4.767 5.927 1.00 0.00 H new ATOM 0 HD13 ILE A 52 3.648 3.482 7.155 1.00 0.00 H new ATOM 550 N GLN A 53 0.690 1.540 4.798 1.00 0.00 N ATOM 551 CA GLN A 53 -0.436 1.059 4.009 1.00 0.00 C ATOM 552 C GLN A 53 -1.287 2.226 3.524 1.00 0.00 C ATOM 553 O GLN A 53 -1.687 3.088 4.307 1.00 0.00 O ATOM 554 CB GLN A 53 -1.303 0.089 4.824 1.00 0.00 C ATOM 555 CG GLN A 53 -0.561 -1.154 5.295 1.00 0.00 C ATOM 556 CD GLN A 53 -1.476 -2.171 5.946 1.00 0.00 C ATOM 557 OE1 GLN A 53 -1.706 -2.141 7.158 1.00 0.00 O ATOM 558 NE2 GLN A 53 -1.996 -3.090 5.148 1.00 0.00 N ATOM 0 H GLN A 53 0.482 2.317 5.425 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.035 0.528 3.146 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.700 0.614 5.693 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.156 -0.217 4.219 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.058 -1.616 4.445 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.214 -0.862 6.004 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.781 -3.080 4.151 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.612 -3.808 5.530 1.00 0.00 H new ATOM 567 N GLU A 54 -1.575 2.223 2.228 1.00 0.00 N ATOM 568 CA GLU A 54 -2.365 3.278 1.603 1.00 0.00 C ATOM 569 C GLU A 54 -2.878 2.833 0.248 1.00 0.00 C ATOM 570 O GLU A 54 -2.401 1.850 -0.320 1.00 0.00 O ATOM 571 CB GLU A 54 -1.539 4.562 1.415 1.00 0.00 C ATOM 572 CG GLU A 54 -0.050 4.323 1.245 1.00 0.00 C ATOM 573 CD GLU A 54 0.768 5.203 2.163 1.00 0.00 C ATOM 574 OE1 GLU A 54 0.776 4.949 3.378 1.00 0.00 O ATOM 575 OE2 GLU A 54 1.381 6.165 1.659 1.00 0.00 O ATOM 0 H GLU A 54 -1.270 1.494 1.583 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.203 3.484 2.269 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.912 5.096 0.541 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.696 5.211 2.277 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.176 3.276 1.449 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.233 4.515 0.210 1.00 0.00 H new ATOM 582 N CYS A 55 -3.860 3.554 -0.260 1.00 0.00 N ATOM 583 CA CYS A 55 -4.270 3.379 -1.639 1.00 0.00 C ATOM 584 C CYS A 55 -3.549 4.403 -2.487 1.00 0.00 C ATOM 585 O CYS A 55 -3.581 5.597 -2.184 1.00 0.00 O ATOM 586 CB CYS A 55 -5.772 3.589 -1.800 1.00 0.00 C ATOM 587 SG CYS A 55 -6.775 2.958 -0.428 1.00 0.00 S ATOM 0 H CYS A 55 -4.384 4.260 0.257 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.025 2.363 -1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.966 4.656 -1.914 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -6.096 3.106 -2.722 1.00 0.00 H new ATOM 592 N LYS A 56 -2.879 3.948 -3.518 1.00 0.00 N ATOM 593 CA LYS A 56 -2.253 4.873 -4.437 1.00 0.00 C ATOM 594 C LYS A 56 -2.676 4.535 -5.843 1.00 0.00 C ATOM 595 O LYS A 56 -3.303 3.508 -6.079 1.00 0.00 O ATOM 596 CB LYS A 56 -0.727 4.834 -4.330 1.00 0.00 C ATOM 597 CG LYS A 56 -0.133 6.013 -3.575 1.00 0.00 C ATOM 598 CD LYS A 56 -0.567 6.017 -2.123 1.00 0.00 C ATOM 599 CE LYS A 56 0.038 7.186 -1.359 1.00 0.00 C ATOM 600 NZ LYS A 56 -0.321 7.189 0.078 1.00 0.00 N ATOM 0 H LYS A 56 -2.753 2.961 -3.741 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.575 5.882 -4.178 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.431 3.910 -3.833 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.303 4.806 -5.334 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.955 5.972 -3.631 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.441 6.944 -4.051 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -1.654 6.070 -2.068 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.269 5.081 -1.651 1.00 0.00 H new ATOM 0 HE2 LYS A 56 1.123 7.153 -1.456 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.295 8.120 -1.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.281 8.162 0.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.284 6.814 0.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 0.349 6.593 0.605 1.00 0.00 H new ATOM 614 N THR A 57 -2.343 5.391 -6.772 1.00 0.00 N ATOM 615 CA THR A 57 -2.628 5.058 -8.151 1.00 0.00 C ATOM 616 C THR A 57 -1.533 4.124 -8.644 1.00 0.00 C ATOM 617 O THR A 57 -0.462 4.074 -8.037 1.00 0.00 O ATOM 618 CB THR A 57 -2.704 6.309 -9.048 1.00 0.00 C ATOM 619 OG1 THR A 57 -1.408 6.892 -9.202 1.00 0.00 O ATOM 620 CG2 THR A 57 -3.647 7.341 -8.452 1.00 0.00 C ATOM 0 H THR A 57 -1.891 6.292 -6.615 1.00 0.00 H new ATOM 0 HA THR A 57 -3.604 4.576 -8.204 1.00 0.00 H new ATOM 0 HB THR A 57 -3.081 5.999 -10.023 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.472 7.684 -9.775 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.686 8.216 -9.101 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.645 6.912 -8.361 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.287 7.636 -7.466 1.00 0.00 H new ATOM 628 N VAL A 58 -1.787 3.372 -9.709 1.00 0.00 N ATOM 629 CA VAL A 58 -0.767 2.455 -10.212 1.00 0.00 C ATOM 630 C VAL A 58 0.534 3.207 -10.504 1.00 0.00 C ATOM 631 O VAL A 58 1.615 2.749 -10.135 1.00 0.00 O ATOM 632 CB VAL A 58 -1.226 1.716 -11.491 1.00 0.00 C ATOM 633 CG1 VAL A 58 -0.099 0.866 -12.064 1.00 0.00 C ATOM 634 CG2 VAL A 58 -2.440 0.849 -11.206 1.00 0.00 C ATOM 0 H VAL A 58 -2.664 3.375 -10.230 1.00 0.00 H new ATOM 0 HA VAL A 58 -0.599 1.712 -9.432 1.00 0.00 H new ATOM 0 HB VAL A 58 -1.500 2.469 -12.230 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -0.448 0.357 -12.963 1.00 0.00 H new ATOM 0 HG12 VAL A 58 0.748 1.505 -12.315 1.00 0.00 H new ATOM 0 HG13 VAL A 58 0.211 0.127 -11.325 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -2.745 0.339 -12.120 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -2.189 0.111 -10.445 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -3.258 1.475 -10.849 1.00 0.00 H new ATOM 644 N GLN A 59 0.421 4.378 -11.135 1.00 0.00 N ATOM 645 CA GLN A 59 1.611 5.152 -11.478 1.00 0.00 C ATOM 646 C GLN A 59 2.313 5.653 -10.231 1.00 0.00 C ATOM 647 O GLN A 59 3.479 5.348 -10.015 1.00 0.00 O ATOM 648 CB GLN A 59 1.266 6.357 -12.348 1.00 0.00 C ATOM 649 CG GLN A 59 2.490 7.200 -12.680 1.00 0.00 C ATOM 650 CD GLN A 59 2.132 8.559 -13.248 1.00 0.00 C ATOM 651 OE1 GLN A 59 1.880 8.701 -14.444 1.00 0.00 O ATOM 652 NE2 GLN A 59 2.167 9.574 -12.403 1.00 0.00 N ATOM 0 H GLN A 59 -0.464 4.802 -11.413 1.00 0.00 H new ATOM 0 HA GLN A 59 2.268 4.481 -12.032 1.00 0.00 H new ATOM 0 HB2 GLN A 59 0.802 6.014 -13.273 1.00 0.00 H new ATOM 0 HB3 GLN A 59 0.531 6.975 -11.833 1.00 0.00 H new ATOM 0 HG2 GLN A 59 3.088 7.334 -11.779 1.00 0.00 H new ATOM 0 HG3 GLN A 59 3.111 6.664 -13.398 1.00 0.00 H new ATOM 0 HE21 GLN A 59 2.380 9.411 -11.419 1.00 0.00 H new ATOM 0 HE22 GLN A 59 1.981 10.520 -12.735 1.00 0.00 H new ATOM 661 N GLN A 60 1.581 6.393 -9.399 1.00 0.00 N ATOM 662 CA GLN A 60 2.161 6.980 -8.196 1.00 0.00 C ATOM 663 C GLN A 60 2.775 5.905 -7.336 1.00 0.00 C ATOM 664 O GLN A 60 3.872 6.060 -6.858 1.00 0.00 O ATOM 665 CB GLN A 60 1.103 7.727 -7.381 1.00 0.00 C ATOM 666 CG GLN A 60 0.565 8.988 -8.039 1.00 0.00 C ATOM 667 CD GLN A 60 -0.646 9.532 -7.305 1.00 0.00 C ATOM 668 OE1 GLN A 60 -0.783 9.350 -6.095 1.00 0.00 O ATOM 669 NE2 GLN A 60 -1.534 10.196 -8.029 1.00 0.00 N ATOM 0 H GLN A 60 0.591 6.598 -9.536 1.00 0.00 H new ATOM 0 HA GLN A 60 2.929 7.687 -8.510 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.270 7.051 -7.187 1.00 0.00 H new ATOM 0 HB3 GLN A 60 1.530 7.992 -6.414 1.00 0.00 H new ATOM 0 HG2 GLN A 60 1.347 9.747 -8.064 1.00 0.00 H new ATOM 0 HG3 GLN A 60 0.297 8.773 -9.073 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -1.383 10.325 -9.029 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -2.369 10.579 -7.586 1.00 0.00 H new ATOM 678 N CYS A 61 2.076 4.803 -7.163 1.00 0.00 N ATOM 679 CA CYS A 61 2.581 3.740 -6.316 1.00 0.00 C ATOM 680 C CYS A 61 3.834 3.112 -6.921 1.00 0.00 C ATOM 681 O CYS A 61 4.686 2.631 -6.197 1.00 0.00 O ATOM 682 CB CYS A 61 1.515 2.681 -6.069 1.00 0.00 C ATOM 683 SG CYS A 61 1.537 2.009 -4.379 1.00 0.00 S ATOM 0 H CYS A 61 1.168 4.620 -7.591 1.00 0.00 H new ATOM 0 HA CYS A 61 2.848 4.179 -5.355 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.534 3.112 -6.267 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.654 1.865 -6.778 1.00 0.00 H new ATOM 688 N ALA A 62 3.930 3.080 -8.246 1.00 0.00 N ATOM 689 CA ALA A 62 5.164 2.622 -8.883 1.00 0.00 C ATOM 690 C ALA A 62 6.282 3.644 -8.662 1.00 0.00 C ATOM 691 O ALA A 62 7.428 3.285 -8.386 1.00 0.00 O ATOM 692 CB ALA A 62 4.943 2.382 -10.369 1.00 0.00 C ATOM 0 H ALA A 62 3.189 3.358 -8.889 1.00 0.00 H new ATOM 0 HA ALA A 62 5.461 1.677 -8.428 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.873 2.042 -10.825 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.173 1.622 -10.504 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.624 3.310 -10.844 1.00 0.00 H new ATOM 698 N GLU A 63 5.919 4.917 -8.780 1.00 0.00 N ATOM 699 CA GLU A 63 6.819 6.037 -8.515 1.00 0.00 C ATOM 700 C GLU A 63 7.390 5.948 -7.093 1.00 0.00 C ATOM 701 O GLU A 63 8.606 5.933 -6.876 1.00 0.00 O ATOM 702 CB GLU A 63 6.020 7.341 -8.688 1.00 0.00 C ATOM 703 CG GLU A 63 5.634 7.646 -10.128 1.00 0.00 C ATOM 704 CD GLU A 63 4.792 8.904 -10.257 1.00 0.00 C ATOM 705 OE1 GLU A 63 3.546 8.809 -10.146 1.00 0.00 O ATOM 706 OE2 GLU A 63 5.369 9.986 -10.480 1.00 0.00 O ATOM 0 H GLU A 63 4.983 5.204 -9.065 1.00 0.00 H new ATOM 0 HA GLU A 63 7.658 6.012 -9.210 1.00 0.00 H new ATOM 0 HB2 GLU A 63 5.114 7.282 -8.085 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.610 8.170 -8.298 1.00 0.00 H new ATOM 0 HG2 GLU A 63 6.538 7.756 -10.726 1.00 0.00 H new ATOM 0 HG3 GLU A 63 5.082 6.801 -10.538 1.00 0.00 H new ATOM 713 N VAL A 64 6.480 5.831 -6.143 1.00 0.00 N ATOM 714 CA VAL A 64 6.798 5.770 -4.756 1.00 0.00 C ATOM 715 C VAL A 64 7.423 4.423 -4.394 1.00 0.00 C ATOM 716 O VAL A 64 8.148 4.296 -3.411 1.00 0.00 O ATOM 717 CB VAL A 64 5.521 6.021 -3.952 1.00 0.00 C ATOM 718 CG1 VAL A 64 4.794 7.267 -4.439 1.00 0.00 C ATOM 719 CG2 VAL A 64 4.634 4.811 -3.975 1.00 0.00 C ATOM 0 H VAL A 64 5.480 5.776 -6.335 1.00 0.00 H new ATOM 0 HA VAL A 64 7.535 6.536 -4.516 1.00 0.00 H new ATOM 0 HB VAL A 64 5.803 6.204 -2.915 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.891 7.416 -3.847 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.446 8.134 -4.332 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.524 7.144 -5.488 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.731 5.010 -3.397 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.362 4.579 -5.005 1.00 0.00 H new ATOM 0 HG23 VAL A 64 5.163 3.963 -3.540 1.00 0.00 H new ATOM 729 N LEU A 65 7.095 3.402 -5.168 1.00 0.00 N ATOM 730 CA LEU A 65 7.687 2.096 -4.971 1.00 0.00 C ATOM 731 C LEU A 65 9.197 2.214 -5.059 1.00 0.00 C ATOM 732 O LEU A 65 9.921 1.717 -4.202 1.00 0.00 O ATOM 733 CB LEU A 65 7.183 1.112 -6.033 1.00 0.00 C ATOM 734 CG LEU A 65 7.448 -0.363 -5.740 1.00 0.00 C ATOM 735 CD1 LEU A 65 6.687 -0.795 -4.503 1.00 0.00 C ATOM 736 CD2 LEU A 65 7.057 -1.227 -6.928 1.00 0.00 C ATOM 0 H LEU A 65 6.424 3.455 -5.935 1.00 0.00 H new ATOM 0 HA LEU A 65 7.402 1.721 -3.988 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.109 1.253 -6.154 1.00 0.00 H new ATOM 0 HB3 LEU A 65 7.647 1.364 -6.987 1.00 0.00 H new ATOM 0 HG LEU A 65 8.515 -0.492 -5.560 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.884 -1.848 -4.304 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.010 -0.198 -3.650 1.00 0.00 H new ATOM 0 HD13 LEU A 65 5.619 -0.650 -4.664 1.00 0.00 H new ATOM 0 HD21 LEU A 65 7.254 -2.274 -6.697 1.00 0.00 H new ATOM 0 HD22 LEU A 65 5.996 -1.096 -7.140 1.00 0.00 H new ATOM 0 HD23 LEU A 65 7.640 -0.932 -7.800 1.00 0.00 H new ATOM 748 N GLU A 66 9.662 2.898 -6.092 1.00 0.00 N ATOM 749 CA GLU A 66 11.085 3.024 -6.337 1.00 0.00 C ATOM 750 C GLU A 66 11.759 3.979 -5.366 1.00 0.00 C ATOM 751 O GLU A 66 12.878 3.719 -4.929 1.00 0.00 O ATOM 752 CB GLU A 66 11.347 3.446 -7.787 1.00 0.00 C ATOM 753 CG GLU A 66 12.823 3.531 -8.149 1.00 0.00 C ATOM 754 CD GLU A 66 13.046 3.951 -9.588 1.00 0.00 C ATOM 755 OE1 GLU A 66 13.024 3.071 -10.474 1.00 0.00 O ATOM 756 OE2 GLU A 66 13.245 5.161 -9.830 1.00 0.00 O ATOM 0 H GLU A 66 9.072 3.374 -6.774 1.00 0.00 H new ATOM 0 HA GLU A 66 11.527 2.041 -6.171 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.860 2.736 -8.455 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.884 4.417 -7.961 1.00 0.00 H new ATOM 0 HG2 GLU A 66 13.316 4.242 -7.486 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.291 2.561 -7.981 1.00 0.00 H new ATOM 763 N GLU A 67 11.086 5.062 -5.009 1.00 0.00 N ATOM 764 CA GLU A 67 11.685 6.032 -4.115 1.00 0.00 C ATOM 765 C GLU A 67 12.076 5.372 -2.785 1.00 0.00 C ATOM 766 O GLU A 67 13.171 5.598 -2.274 1.00 0.00 O ATOM 767 CB GLU A 67 10.724 7.182 -3.887 1.00 0.00 C ATOM 768 CG GLU A 67 9.505 6.729 -3.185 1.00 0.00 C ATOM 769 CD GLU A 67 8.561 7.862 -2.838 1.00 0.00 C ATOM 770 OE1 GLU A 67 7.901 8.389 -3.754 1.00 0.00 O ATOM 771 OE2 GLU A 67 8.492 8.231 -1.647 1.00 0.00 O ATOM 0 H GLU A 67 10.141 5.287 -5.320 1.00 0.00 H new ATOM 0 HA GLU A 67 12.594 6.423 -4.573 1.00 0.00 H new ATOM 0 HB2 GLU A 67 11.216 7.960 -3.302 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.452 7.627 -4.844 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.981 6.006 -3.810 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.792 6.210 -2.270 1.00 0.00 H new ATOM 778 N VAL A 68 11.186 4.535 -2.245 1.00 0.00 N ATOM 779 CA VAL A 68 11.471 3.861 -0.982 1.00 0.00 C ATOM 780 C VAL A 68 12.386 2.649 -1.171 1.00 0.00 C ATOM 781 O VAL A 68 13.182 2.330 -0.286 1.00 0.00 O ATOM 782 CB VAL A 68 10.185 3.427 -0.236 1.00 0.00 C ATOM 783 CG1 VAL A 68 9.372 4.639 0.195 1.00 0.00 C ATOM 784 CG2 VAL A 68 9.341 2.496 -1.090 1.00 0.00 C ATOM 0 H VAL A 68 10.279 4.313 -2.656 1.00 0.00 H new ATOM 0 HA VAL A 68 11.988 4.599 -0.369 1.00 0.00 H new ATOM 0 HB VAL A 68 10.490 2.882 0.657 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.474 4.308 0.717 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.970 5.260 0.861 1.00 0.00 H new ATOM 0 HG13 VAL A 68 9.088 5.218 -0.684 1.00 0.00 H new ATOM 0 HG21 VAL A 68 8.445 2.209 -0.539 1.00 0.00 H new ATOM 0 HG22 VAL A 68 9.054 3.006 -2.009 1.00 0.00 H new ATOM 0 HG23 VAL A 68 9.918 1.604 -1.335 1.00 0.00 H new ATOM 794 N THR A 69 12.289 1.974 -2.318 1.00 0.00 N ATOM 795 CA THR A 69 13.105 0.795 -2.554 1.00 0.00 C ATOM 796 C THR A 69 14.554 1.177 -2.831 1.00 0.00 C ATOM 797 O THR A 69 15.471 0.401 -2.565 1.00 0.00 O ATOM 798 CB THR A 69 12.559 -0.072 -3.700 1.00 0.00 C ATOM 799 OG1 THR A 69 12.275 0.734 -4.843 1.00 0.00 O ATOM 800 CG2 THR A 69 11.308 -0.824 -3.269 1.00 0.00 C ATOM 0 H THR A 69 11.662 2.223 -3.083 1.00 0.00 H new ATOM 0 HA THR A 69 13.064 0.201 -1.641 1.00 0.00 H new ATOM 0 HB THR A 69 13.325 -0.802 -3.962 1.00 0.00 H new ATOM 0 HG1 THR A 69 11.354 1.064 -4.790 1.00 0.00 H new ATOM 0 HG21 THR A 69 10.943 -1.429 -4.099 1.00 0.00 H new ATOM 0 HG22 THR A 69 11.545 -1.471 -2.425 1.00 0.00 H new ATOM 0 HG23 THR A 69 10.538 -0.111 -2.974 1.00 0.00 H new ATOM 808 N ALA A 70 14.754 2.388 -3.343 1.00 0.00 N ATOM 809 CA ALA A 70 16.101 2.896 -3.571 1.00 0.00 C ATOM 810 C ALA A 70 16.795 3.183 -2.244 1.00 0.00 C ATOM 811 O ALA A 70 18.019 3.261 -2.170 1.00 0.00 O ATOM 812 CB ALA A 70 16.059 4.150 -4.431 1.00 0.00 C ATOM 0 H ALA A 70 14.007 3.030 -3.606 1.00 0.00 H new ATOM 0 HA ALA A 70 16.671 2.133 -4.101 1.00 0.00 H new ATOM 0 HB1 ALA A 70 17.073 4.516 -4.591 1.00 0.00 H new ATOM 0 HB2 ALA A 70 15.601 3.917 -5.392 1.00 0.00 H new ATOM 0 HB3 ALA A 70 15.472 4.918 -3.927 1.00 0.00 H new ATOM 818 N ILE A 71 15.993 3.339 -1.196 1.00 0.00 N ATOM 819 CA ILE A 71 16.515 3.547 0.147 1.00 0.00 C ATOM 820 C ILE A 71 16.891 2.203 0.764 1.00 0.00 C ATOM 821 O ILE A 71 17.672 2.129 1.713 1.00 0.00 O ATOM 822 CB ILE A 71 15.476 4.252 1.052 1.00 0.00 C ATOM 823 CG1 ILE A 71 14.865 5.449 0.321 1.00 0.00 C ATOM 824 CG2 ILE A 71 16.122 4.705 2.355 1.00 0.00 C ATOM 825 CD1 ILE A 71 13.748 6.129 1.086 1.00 0.00 C ATOM 0 H ILE A 71 14.975 3.325 -1.253 1.00 0.00 H new ATOM 0 HA ILE A 71 17.395 4.185 0.072 1.00 0.00 H new ATOM 0 HB ILE A 71 14.684 3.541 1.288 1.00 0.00 H new ATOM 0 HG12 ILE A 71 15.650 6.178 0.118 1.00 0.00 H new ATOM 0 HG13 ILE A 71 14.482 5.116 -0.644 1.00 0.00 H new ATOM 0 HG21 ILE A 71 15.376 5.199 2.978 1.00 0.00 H new ATOM 0 HG22 ILE A 71 16.521 3.839 2.883 1.00 0.00 H new ATOM 0 HG23 ILE A 71 16.931 5.402 2.137 1.00 0.00 H new ATOM 0 HD11 ILE A 71 13.366 6.967 0.504 1.00 0.00 H new ATOM 0 HD12 ILE A 71 12.944 5.416 1.266 1.00 0.00 H new ATOM 0 HD13 ILE A 71 14.130 6.494 2.040 1.00 0.00 H new ATOM 837 N GLY A 72 16.330 1.140 0.202 1.00 0.00 N ATOM 838 CA GLY A 72 16.625 -0.188 0.700 1.00 0.00 C ATOM 839 C GLY A 72 15.453 -0.802 1.434 1.00 0.00 C ATOM 840 O GLY A 72 15.546 -1.917 1.947 1.00 0.00 O ATOM 0 H GLY A 72 15.681 1.173 -0.584 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.906 -0.832 -0.134 1.00 0.00 H new ATOM 0 HA3 GLY A 72 17.484 -0.140 1.369 1.00 0.00 H new ATOM 844 N TYR A 73 14.344 -0.078 1.483 1.00 0.00 N ATOM 845 CA TYR A 73 13.170 -0.555 2.187 1.00 0.00 C ATOM 846 C TYR A 73 12.292 -1.414 1.285 1.00 0.00 C ATOM 847 O TYR A 73 12.041 -1.064 0.130 1.00 0.00 O ATOM 848 CB TYR A 73 12.364 0.622 2.729 1.00 0.00 C ATOM 849 CG TYR A 73 12.942 1.228 3.986 1.00 0.00 C ATOM 850 CD1 TYR A 73 12.684 0.664 5.229 1.00 0.00 C ATOM 851 CD2 TYR A 73 13.739 2.365 3.935 1.00 0.00 C ATOM 852 CE1 TYR A 73 13.204 1.214 6.384 1.00 0.00 C ATOM 853 CE2 TYR A 73 14.265 2.919 5.087 1.00 0.00 C ATOM 854 CZ TYR A 73 13.993 2.340 6.308 1.00 0.00 C ATOM 855 OH TYR A 73 14.513 2.890 7.458 1.00 0.00 O ATOM 0 H TYR A 73 14.236 0.837 1.045 1.00 0.00 H new ATOM 0 HA TYR A 73 13.509 -1.173 3.019 1.00 0.00 H new ATOM 0 HB2 TYR A 73 12.302 1.393 1.961 1.00 0.00 H new ATOM 0 HB3 TYR A 73 11.346 0.291 2.931 1.00 0.00 H new ATOM 0 HD1 TYR A 73 12.066 -0.220 5.293 1.00 0.00 H new ATOM 0 HD2 TYR A 73 13.951 2.823 2.980 1.00 0.00 H new ATOM 0 HE1 TYR A 73 12.993 0.763 7.342 1.00 0.00 H new ATOM 0 HE2 TYR A 73 14.886 3.801 5.031 1.00 0.00 H new ATOM 0 HH TYR A 73 15.048 3.679 7.230 1.00 0.00 H new ATOM 865 N PRO A 74 11.832 -2.563 1.805 1.00 0.00 N ATOM 866 CA PRO A 74 10.894 -3.449 1.104 1.00 0.00 C ATOM 867 C PRO A 74 9.585 -2.742 0.771 1.00 0.00 C ATOM 868 O PRO A 74 8.984 -2.104 1.633 1.00 0.00 O ATOM 869 CB PRO A 74 10.642 -4.556 2.134 1.00 0.00 C ATOM 870 CG PRO A 74 11.853 -4.551 2.978 1.00 0.00 C ATOM 871 CD PRO A 74 12.204 -3.111 3.123 1.00 0.00 C ATOM 0 HA PRO A 74 11.287 -3.802 0.151 1.00 0.00 H new ATOM 0 HB2 PRO A 74 9.746 -4.356 2.722 1.00 0.00 H new ATOM 0 HB3 PRO A 74 10.497 -5.523 1.652 1.00 0.00 H new ATOM 0 HG2 PRO A 74 11.663 -5.012 3.947 1.00 0.00 H new ATOM 0 HG3 PRO A 74 12.663 -5.112 2.512 1.00 0.00 H new ATOM 0 HD2 PRO A 74 11.649 -2.637 3.932 1.00 0.00 H new ATOM 0 HD3 PRO A 74 13.263 -2.970 3.338 1.00 0.00 H new ATOM 879 N ALA A 75 9.144 -2.848 -0.472 1.00 0.00 N ATOM 880 CA ALA A 75 7.881 -2.228 -0.858 1.00 0.00 C ATOM 881 C ALA A 75 7.162 -3.043 -1.928 1.00 0.00 C ATOM 882 O ALA A 75 7.797 -3.741 -2.719 1.00 0.00 O ATOM 883 CB ALA A 75 8.116 -0.807 -1.341 1.00 0.00 C ATOM 0 H ALA A 75 9.628 -3.346 -1.219 1.00 0.00 H new ATOM 0 HA ALA A 75 7.240 -2.200 0.023 1.00 0.00 H new ATOM 0 HB1 ALA A 75 7.165 -0.357 -1.625 1.00 0.00 H new ATOM 0 HB2 ALA A 75 8.569 -0.221 -0.541 1.00 0.00 H new ATOM 0 HB3 ALA A 75 8.783 -0.821 -2.203 1.00 0.00 H new ATOM 889 N LYS A 76 5.834 -2.955 -1.937 1.00 0.00 N ATOM 890 CA LYS A 76 5.016 -3.670 -2.916 1.00 0.00 C ATOM 891 C LYS A 76 3.715 -2.929 -3.207 1.00 0.00 C ATOM 892 O LYS A 76 2.906 -2.705 -2.307 1.00 0.00 O ATOM 893 CB LYS A 76 4.675 -5.087 -2.427 1.00 0.00 C ATOM 894 CG LYS A 76 4.852 -5.284 -0.926 1.00 0.00 C ATOM 895 CD LYS A 76 4.271 -6.606 -0.437 1.00 0.00 C ATOM 896 CE LYS A 76 2.751 -6.557 -0.365 1.00 0.00 C ATOM 897 NZ LYS A 76 2.187 -7.715 0.381 1.00 0.00 N ATOM 0 H LYS A 76 5.299 -2.393 -1.275 1.00 0.00 H new ATOM 0 HA LYS A 76 5.607 -3.731 -3.830 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.643 -5.314 -2.694 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.305 -5.804 -2.954 1.00 0.00 H new ATOM 0 HG2 LYS A 76 5.913 -5.245 -0.681 1.00 0.00 H new ATOM 0 HG3 LYS A 76 4.371 -4.462 -0.396 1.00 0.00 H new ATOM 0 HD2 LYS A 76 4.579 -7.409 -1.107 1.00 0.00 H new ATOM 0 HD3 LYS A 76 4.675 -6.840 0.548 1.00 0.00 H new ATOM 0 HE2 LYS A 76 2.441 -5.630 0.118 1.00 0.00 H new ATOM 0 HE3 LYS A 76 2.341 -6.543 -1.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 1.166 -7.785 0.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 2.656 -8.590 0.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 2.344 -7.581 1.400 1.00 0.00 H new ATOM 911 N CYS A 77 3.519 -2.546 -4.462 1.00 0.00 N ATOM 912 CA CYS A 77 2.217 -2.055 -4.886 1.00 0.00 C ATOM 913 C CYS A 77 1.599 -3.022 -5.882 1.00 0.00 C ATOM 914 O CYS A 77 1.917 -3.000 -7.075 1.00 0.00 O ATOM 915 CB CYS A 77 2.287 -0.661 -5.513 1.00 0.00 C ATOM 916 SG CYS A 77 3.003 0.609 -4.432 1.00 0.00 S ATOM 0 H CYS A 77 4.231 -2.565 -5.192 1.00 0.00 H new ATOM 0 HA CYS A 77 1.599 -1.982 -3.991 1.00 0.00 H new ATOM 0 HB2 CYS A 77 2.876 -0.716 -6.429 1.00 0.00 H new ATOM 0 HB3 CYS A 77 1.281 -0.353 -5.799 1.00 0.00 H new ATOM 921 N CYS A 78 0.725 -3.877 -5.393 1.00 0.00 N ATOM 922 CA CYS A 78 0.040 -4.813 -6.268 1.00 0.00 C ATOM 923 C CYS A 78 -1.422 -4.414 -6.418 1.00 0.00 C ATOM 924 O CYS A 78 -1.963 -3.695 -5.580 1.00 0.00 O ATOM 925 CB CYS A 78 0.168 -6.232 -5.716 1.00 0.00 C ATOM 926 SG CYS A 78 -0.127 -6.354 -3.924 1.00 0.00 S ATOM 0 H CYS A 78 0.472 -3.946 -4.407 1.00 0.00 H new ATOM 0 HA CYS A 78 0.502 -4.787 -7.255 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -0.539 -6.879 -6.236 1.00 0.00 H new ATOM 0 HB3 CYS A 78 1.167 -6.609 -5.937 1.00 0.00 H new ATOM 931 N CYS A 79 -2.049 -4.857 -7.499 1.00 0.00 N ATOM 932 CA CYS A 79 -3.412 -4.436 -7.776 1.00 0.00 C ATOM 933 C CYS A 79 -4.375 -5.584 -7.548 1.00 0.00 C ATOM 934 O CYS A 79 -4.495 -6.480 -8.377 1.00 0.00 O ATOM 935 CB CYS A 79 -3.526 -3.906 -9.209 1.00 0.00 C ATOM 936 SG CYS A 79 -5.218 -3.619 -9.777 1.00 0.00 S ATOM 0 H CYS A 79 -1.645 -5.495 -8.185 1.00 0.00 H new ATOM 0 HA CYS A 79 -3.675 -3.629 -7.092 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -2.970 -2.971 -9.281 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -3.046 -4.615 -9.883 1.00 0.00 H new ATOM 0 HG CYS A 79 -5.526 -2.368 -9.607 1.00 0.00 H new ATOM 942 N GLU A 80 -5.023 -5.529 -6.395 1.00 0.00 N ATOM 943 CA GLU A 80 -6.007 -6.506 -5.943 1.00 0.00 C ATOM 944 C GLU A 80 -6.471 -6.071 -4.569 1.00 0.00 C ATOM 945 O GLU A 80 -5.704 -5.425 -3.843 1.00 0.00 O ATOM 946 CB GLU A 80 -5.419 -7.922 -5.854 1.00 0.00 C ATOM 947 CG GLU A 80 -5.763 -8.814 -7.037 1.00 0.00 C ATOM 948 CD GLU A 80 -7.253 -9.056 -7.162 1.00 0.00 C ATOM 949 OE1 GLU A 80 -7.941 -8.220 -7.782 1.00 0.00 O ATOM 950 OE2 GLU A 80 -7.732 -10.081 -6.635 1.00 0.00 O ATOM 0 H GLU A 80 -4.874 -4.777 -5.723 1.00 0.00 H new ATOM 0 HA GLU A 80 -6.828 -6.544 -6.659 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -4.335 -7.849 -5.771 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -5.777 -8.395 -4.940 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -5.394 -8.355 -7.954 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -5.250 -9.770 -6.930 1.00 0.00 H new ATOM 957 N ASP A 81 -7.699 -6.395 -4.201 1.00 0.00 N ATOM 958 CA ASP A 81 -8.158 -6.012 -2.873 1.00 0.00 C ATOM 959 C ASP A 81 -7.318 -6.702 -1.823 1.00 0.00 C ATOM 960 O ASP A 81 -7.004 -7.886 -1.942 1.00 0.00 O ATOM 961 CB ASP A 81 -9.628 -6.357 -2.613 1.00 0.00 C ATOM 962 CG ASP A 81 -10.605 -5.556 -3.452 1.00 0.00 C ATOM 963 OD1 ASP A 81 -10.481 -4.312 -3.506 1.00 0.00 O ATOM 964 OD2 ASP A 81 -11.542 -6.156 -4.021 1.00 0.00 O ATOM 0 H ASP A 81 -8.374 -6.901 -4.774 1.00 0.00 H new ATOM 0 HA ASP A 81 -8.057 -4.928 -2.819 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -9.782 -7.418 -2.808 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.849 -6.191 -1.559 1.00 0.00 H new ATOM 969 N LEU A 82 -6.932 -5.940 -0.814 1.00 0.00 N ATOM 970 CA LEU A 82 -6.270 -6.480 0.372 1.00 0.00 C ATOM 971 C LEU A 82 -4.891 -7.066 0.032 1.00 0.00 C ATOM 972 O LEU A 82 -4.261 -7.706 0.872 1.00 0.00 O ATOM 973 CB LEU A 82 -7.138 -7.561 1.060 1.00 0.00 C ATOM 974 CG LEU A 82 -8.630 -7.230 1.298 1.00 0.00 C ATOM 975 CD1 LEU A 82 -8.882 -5.733 1.411 1.00 0.00 C ATOM 976 CD2 LEU A 82 -9.507 -7.868 0.233 1.00 0.00 C ATOM 0 H LEU A 82 -7.066 -4.929 -0.789 1.00 0.00 H new ATOM 0 HA LEU A 82 -6.134 -5.647 1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.086 -8.468 0.458 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -6.686 -7.792 2.025 1.00 0.00 H new ATOM 0 HG LEU A 82 -8.904 -7.661 2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -9.944 -5.554 1.578 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.311 -5.330 2.247 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -8.572 -5.241 0.489 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -10.551 -7.619 0.424 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.219 -7.492 -0.749 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -9.381 -8.950 0.259 1.00 0.00 H new ATOM 988 N CYS A 83 -4.415 -6.823 -1.190 1.00 0.00 N ATOM 989 CA CYS A 83 -3.113 -7.352 -1.606 1.00 0.00 C ATOM 990 C CYS A 83 -1.989 -6.643 -0.856 1.00 0.00 C ATOM 991 O CYS A 83 -0.879 -7.161 -0.710 1.00 0.00 O ATOM 992 CB CYS A 83 -2.924 -7.192 -3.120 1.00 0.00 C ATOM 993 SG CYS A 83 -1.389 -7.934 -3.760 1.00 0.00 S ATOM 0 H CYS A 83 -4.900 -6.273 -1.899 1.00 0.00 H new ATOM 0 HA CYS A 83 -3.080 -8.414 -1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -3.774 -7.644 -3.631 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -2.932 -6.130 -3.366 1.00 0.00 H new ATOM 998 N ASN A 84 -2.307 -5.465 -0.341 1.00 0.00 N ATOM 999 CA ASN A 84 -1.352 -4.673 0.425 1.00 0.00 C ATOM 1000 C ASN A 84 -1.298 -5.159 1.872 1.00 0.00 C ATOM 1001 O ASN A 84 -0.871 -4.435 2.769 1.00 0.00 O ATOM 1002 CB ASN A 84 -1.754 -3.198 0.379 1.00 0.00 C ATOM 1003 CG ASN A 84 -3.145 -2.967 0.938 1.00 0.00 C ATOM 1004 OD1 ASN A 84 -3.312 -2.641 2.105 1.00 0.00 O ATOM 1005 ND2 ASN A 84 -4.161 -3.147 0.101 1.00 0.00 N ATOM 0 H ASN A 84 -3.225 -5.033 -0.440 1.00 0.00 H new ATOM 0 HA ASN A 84 -0.361 -4.789 -0.015 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -1.034 -2.609 0.946 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -1.715 -2.844 -0.651 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -5.119 -3.013 0.425 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -3.983 -3.419 -0.866 1.00 0.00 H new