USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 486 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 21 SER OG : rot -165:sc= 0.0473 USER MOD Set 1.2: A 22 CYS SG : rot 136:sc= 1.4 USER MOD Single : A 8 CYS SG : rot 180:sc= -0.746 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 70:sc= 1.2 USER MOD Single : A 20 SER OG : rot 48:sc= 0.939 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 111:sc= 1.28 USER MOD Single : A 29 GLN : amide:sc= -0.172 K(o=-0.17,f=-2.5!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -2.37 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.245 X(o=-0.25,f=-0.0013) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -0.0455 USER MOD Single : A 42 MET CE :methyl 156:sc= -1.64 (180deg=-3.52!) USER MOD Single : A 47 SER OG : rot -79:sc= 0.945 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.213 K(o=-0.21,f=-1.3!) USER MOD Single : A 56 HIS :FLIP no HE2:sc= -1.31 F(o=-2.4,f=-1.3) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 HIS : no HD1:sc=-0.00665 X(o=-0.0067,f=0) USER MOD Single : A 67 GLN : amide:sc= -0.76 K(o=-0.76,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 8 -8.372 8.575 -2.343 1.00 0.00 N ATOM 42 CA CYS A 8 -6.972 8.063 -2.414 1.00 0.00 C ATOM 43 C CYS A 8 -6.934 6.590 -1.995 1.00 0.00 C ATOM 44 O CYS A 8 -5.937 6.104 -1.494 1.00 0.00 O ATOM 45 CB CYS A 8 -6.184 8.925 -1.426 1.00 0.00 C ATOM 46 SG CYS A 8 -4.504 9.184 -2.048 1.00 0.00 S ATOM 0 HA CYS A 8 -6.558 8.120 -3.421 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.683 9.884 -1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.150 8.439 -0.451 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.838 9.918 -1.207 1.00 0.00 H new ATOM 52 N SER A 9 -8.027 5.886 -2.167 1.00 0.00 N ATOM 53 CA SER A 9 -8.078 4.451 -1.748 1.00 0.00 C ATOM 54 C SER A 9 -6.993 3.634 -2.457 1.00 0.00 C ATOM 55 O SER A 9 -6.303 4.118 -3.333 1.00 0.00 O ATOM 56 CB SER A 9 -9.470 3.962 -2.157 1.00 0.00 C ATOM 57 OG SER A 9 -9.600 4.036 -3.570 1.00 0.00 O ATOM 0 H SER A 9 -8.888 6.245 -2.581 1.00 0.00 H new ATOM 0 HA SER A 9 -7.901 4.338 -0.678 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.621 2.936 -1.820 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.237 4.571 -1.678 1.00 0.00 H new ATOM 0 HG SER A 9 -10.490 3.722 -3.834 1.00 0.00 H new ATOM 63 N ILE A 10 -6.825 2.405 -2.046 1.00 0.00 N ATOM 64 CA ILE A 10 -5.765 1.535 -2.645 1.00 0.00 C ATOM 65 C ILE A 10 -6.072 1.209 -4.111 1.00 0.00 C ATOM 66 O ILE A 10 -5.174 1.108 -4.916 1.00 0.00 O ATOM 67 CB ILE A 10 -5.758 0.261 -1.790 1.00 0.00 C ATOM 68 CG1 ILE A 10 -5.384 0.622 -0.351 1.00 0.00 C ATOM 69 CG2 ILE A 10 -4.731 -0.738 -2.338 1.00 0.00 C ATOM 70 CD1 ILE A 10 -5.613 -0.587 0.557 1.00 0.00 C ATOM 0 H ILE A 10 -7.381 1.961 -1.315 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.794 2.031 -2.646 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.749 -0.191 -1.818 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.340 0.933 -0.303 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.984 1.465 -0.009 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.735 -1.638 -1.723 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.989 -0.999 -3.365 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.738 -0.288 -2.316 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.346 -0.328 1.582 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.663 -0.878 0.518 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.994 -1.418 0.220 1.00 0.00 H new ATOM 82 N VAL A 11 -7.319 1.014 -4.460 1.00 0.00 N ATOM 83 CA VAL A 11 -7.663 0.660 -5.881 1.00 0.00 C ATOM 84 C VAL A 11 -7.001 1.625 -6.887 1.00 0.00 C ATOM 85 O VAL A 11 -6.310 1.198 -7.793 1.00 0.00 O ATOM 86 CB VAL A 11 -9.193 0.768 -5.955 1.00 0.00 C ATOM 87 CG1 VAL A 11 -9.673 0.433 -7.370 1.00 0.00 C ATOM 88 CG2 VAL A 11 -9.822 -0.216 -4.964 1.00 0.00 C ATOM 0 H VAL A 11 -8.116 1.083 -3.827 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.301 -0.334 -6.142 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.491 1.786 -5.705 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -10.759 0.512 -7.414 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.229 1.131 -8.080 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.372 -0.583 -7.625 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.908 -0.140 -5.016 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.517 -1.232 -5.216 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.489 0.022 -3.954 1.00 0.00 H new ATOM 98 N SER A 12 -7.217 2.907 -6.744 1.00 0.00 N ATOM 99 CA SER A 12 -6.613 3.888 -7.706 1.00 0.00 C ATOM 100 C SER A 12 -5.078 3.809 -7.706 1.00 0.00 C ATOM 101 O SER A 12 -4.448 3.912 -8.740 1.00 0.00 O ATOM 102 CB SER A 12 -7.072 5.263 -7.218 1.00 0.00 C ATOM 103 OG SER A 12 -8.469 5.396 -7.440 1.00 0.00 O ATOM 0 H SER A 12 -7.785 3.321 -6.004 1.00 0.00 H new ATOM 0 HA SER A 12 -6.928 3.681 -8.729 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.848 5.379 -6.158 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.531 6.049 -7.746 1.00 0.00 H new ATOM 0 HG SER A 12 -8.768 6.275 -7.127 1.00 0.00 H new ATOM 109 N PHE A 13 -4.475 3.649 -6.556 1.00 0.00 N ATOM 110 CA PHE A 13 -2.973 3.589 -6.481 1.00 0.00 C ATOM 111 C PHE A 13 -2.413 2.421 -7.313 1.00 0.00 C ATOM 112 O PHE A 13 -1.488 2.594 -8.085 1.00 0.00 O ATOM 113 CB PHE A 13 -2.669 3.406 -4.987 1.00 0.00 C ATOM 114 CG PHE A 13 -1.179 3.281 -4.754 1.00 0.00 C ATOM 115 CD1 PHE A 13 -0.344 4.400 -4.882 1.00 0.00 C ATOM 116 CD2 PHE A 13 -0.636 2.042 -4.393 1.00 0.00 C ATOM 117 CE1 PHE A 13 1.031 4.276 -4.649 1.00 0.00 C ATOM 118 CE2 PHE A 13 0.739 1.919 -4.162 1.00 0.00 C ATOM 119 CZ PHE A 13 1.572 3.036 -4.290 1.00 0.00 C ATOM 0 H PHE A 13 -4.954 3.557 -5.660 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.507 4.485 -6.890 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.060 4.254 -4.425 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.176 2.516 -4.614 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.761 5.357 -5.160 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.279 1.180 -4.293 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.675 5.138 -4.746 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.157 0.962 -3.885 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.633 2.941 -4.112 1.00 0.00 H new ATOM 129 N LEU A 14 -2.957 1.241 -7.156 1.00 0.00 N ATOM 130 CA LEU A 14 -2.447 0.065 -7.930 1.00 0.00 C ATOM 131 C LEU A 14 -2.587 0.314 -9.438 1.00 0.00 C ATOM 132 O LEU A 14 -1.710 -0.024 -10.213 1.00 0.00 O ATOM 133 CB LEU A 14 -3.319 -1.117 -7.496 1.00 0.00 C ATOM 134 CG LEU A 14 -3.022 -1.470 -6.036 1.00 0.00 C ATOM 135 CD1 LEU A 14 -3.983 -2.567 -5.572 1.00 0.00 C ATOM 136 CD2 LEU A 14 -1.581 -1.974 -5.913 1.00 0.00 C ATOM 0 H LEU A 14 -3.733 1.039 -6.525 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.390 -0.121 -7.738 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.373 -0.865 -7.612 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.125 -1.978 -8.135 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.151 -0.583 -5.416 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.773 -2.819 -4.533 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.010 -2.212 -5.658 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.852 -3.452 -6.194 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.371 -2.225 -4.873 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.451 -2.861 -6.534 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.894 -1.196 -6.244 1.00 0.00 H new ATOM 148 N ALA A 15 -3.677 0.910 -9.854 1.00 0.00 N ATOM 149 CA ALA A 15 -3.874 1.193 -11.312 1.00 0.00 C ATOM 150 C ALA A 15 -2.761 2.117 -11.816 1.00 0.00 C ATOM 151 O ALA A 15 -2.232 1.943 -12.897 1.00 0.00 O ATOM 152 CB ALA A 15 -5.236 1.881 -11.414 1.00 0.00 C ATOM 0 H ALA A 15 -4.439 1.213 -9.248 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.840 0.287 -11.917 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.447 2.118 -12.457 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.009 1.216 -11.030 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.224 2.800 -10.828 1.00 0.00 H new ATOM 158 N ARG A 16 -2.417 3.107 -11.033 1.00 0.00 N ATOM 159 CA ARG A 16 -1.349 4.072 -11.447 1.00 0.00 C ATOM 160 C ARG A 16 -0.031 3.330 -11.672 1.00 0.00 C ATOM 161 O ARG A 16 0.775 3.717 -12.498 1.00 0.00 O ATOM 162 CB ARG A 16 -1.219 5.047 -10.276 1.00 0.00 C ATOM 163 CG ARG A 16 -2.469 5.926 -10.208 1.00 0.00 C ATOM 164 CD ARG A 16 -2.345 6.902 -9.036 1.00 0.00 C ATOM 165 NE ARG A 16 -3.636 7.643 -9.019 1.00 0.00 N ATOM 166 CZ ARG A 16 -3.638 8.946 -8.962 1.00 0.00 C ATOM 167 NH1 ARG A 16 -3.628 9.549 -7.805 1.00 0.00 N ATOM 168 NH2 ARG A 16 -3.650 9.645 -10.064 1.00 0.00 N ATOM 0 H ARG A 16 -2.831 3.291 -10.119 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.592 4.584 -12.378 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.096 4.498 -9.343 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.331 5.667 -10.401 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.591 6.476 -11.141 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.357 5.305 -10.086 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.180 6.374 -8.097 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.502 7.579 -9.173 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.518 7.132 -9.052 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.619 9.001 -6.945 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.630 10.568 -7.761 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.658 9.172 -10.968 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.652 10.664 -10.022 1.00 0.00 H new ATOM 182 N LEU A 17 0.184 2.260 -10.955 1.00 0.00 N ATOM 183 CA LEU A 17 1.439 1.473 -11.131 1.00 0.00 C ATOM 184 C LEU A 17 1.204 0.329 -12.134 1.00 0.00 C ATOM 185 O LEU A 17 1.991 -0.596 -12.225 1.00 0.00 O ATOM 186 CB LEU A 17 1.741 0.913 -9.742 1.00 0.00 C ATOM 187 CG LEU A 17 3.188 0.425 -9.687 1.00 0.00 C ATOM 188 CD1 LEU A 17 4.128 1.632 -9.638 1.00 0.00 C ATOM 189 CD2 LEU A 17 3.387 -0.430 -8.436 1.00 0.00 C ATOM 0 H LEU A 17 -0.459 1.895 -10.252 1.00 0.00 H new ATOM 0 HA LEU A 17 2.261 2.074 -11.519 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.577 1.681 -8.986 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.061 0.092 -9.515 1.00 0.00 H new ATOM 0 HG LEU A 17 3.408 -0.171 -10.573 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.161 1.287 -9.599 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.983 2.243 -10.529 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.910 2.227 -8.751 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.419 -0.779 -8.394 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.170 0.166 -7.550 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.715 -1.287 -8.470 1.00 0.00 H new ATOM 201 N GLY A 18 0.127 0.384 -12.886 1.00 0.00 N ATOM 202 CA GLY A 18 -0.158 -0.694 -13.878 1.00 0.00 C ATOM 203 C GLY A 18 -0.401 -2.014 -13.143 1.00 0.00 C ATOM 204 O GLY A 18 -0.146 -3.081 -13.670 1.00 0.00 O ATOM 0 H GLY A 18 -0.565 1.132 -12.852 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.032 -0.432 -14.475 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.679 -0.799 -14.568 1.00 0.00 H new ATOM 208 N CYS A 19 -0.878 -1.950 -11.925 1.00 0.00 N ATOM 209 CA CYS A 19 -1.122 -3.198 -11.144 1.00 0.00 C ATOM 210 C CYS A 19 -2.570 -3.251 -10.649 1.00 0.00 C ATOM 211 O CYS A 19 -3.156 -2.240 -10.311 1.00 0.00 O ATOM 212 CB CYS A 19 -0.162 -3.112 -9.956 1.00 0.00 C ATOM 213 SG CYS A 19 1.548 -3.101 -10.551 1.00 0.00 S ATOM 0 H CYS A 19 -1.109 -1.084 -11.438 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.961 -4.093 -11.745 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.362 -2.209 -9.379 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.319 -3.958 -9.287 1.00 0.00 H new ATOM 0 HG CYS A 19 1.794 -1.970 -11.143 1.00 0.00 H new ATOM 219 N SER A 20 -3.144 -4.424 -10.600 1.00 0.00 N ATOM 220 CA SER A 20 -4.551 -4.566 -10.119 1.00 0.00 C ATOM 221 C SER A 20 -4.869 -6.049 -9.900 1.00 0.00 C ATOM 222 O SER A 20 -5.987 -6.488 -10.094 1.00 0.00 O ATOM 223 CB SER A 20 -5.419 -3.983 -11.235 1.00 0.00 C ATOM 224 OG SER A 20 -5.792 -2.655 -10.893 1.00 0.00 O ATOM 0 H SER A 20 -2.695 -5.298 -10.875 1.00 0.00 H new ATOM 0 HA SER A 20 -4.725 -4.054 -9.172 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.872 -3.988 -12.178 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.308 -4.597 -11.379 1.00 0.00 H new ATOM 0 HG SER A 20 -5.000 -2.157 -10.602 1.00 0.00 H new ATOM 230 N SER A 21 -3.885 -6.823 -9.508 1.00 0.00 N ATOM 231 CA SER A 21 -4.111 -8.282 -9.284 1.00 0.00 C ATOM 232 C SER A 21 -4.046 -8.623 -7.791 1.00 0.00 C ATOM 233 O SER A 21 -4.625 -9.597 -7.347 1.00 0.00 O ATOM 234 CB SER A 21 -2.972 -8.969 -10.036 1.00 0.00 C ATOM 235 OG SER A 21 -1.759 -8.789 -9.315 1.00 0.00 O ATOM 0 H SER A 21 -2.932 -6.503 -9.334 1.00 0.00 H new ATOM 0 HA SER A 21 -5.094 -8.601 -9.631 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.186 -10.032 -10.152 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.878 -8.552 -11.039 1.00 0.00 H new ATOM 0 HG SER A 21 -0.999 -9.007 -9.894 1.00 0.00 H new ATOM 241 N CYS A 22 -3.347 -7.831 -7.016 1.00 0.00 N ATOM 242 CA CYS A 22 -3.244 -8.109 -5.549 1.00 0.00 C ATOM 243 C CYS A 22 -4.289 -7.302 -4.761 1.00 0.00 C ATOM 244 O CYS A 22 -4.333 -7.361 -3.547 1.00 0.00 O ATOM 245 CB CYS A 22 -1.831 -7.671 -5.162 1.00 0.00 C ATOM 246 SG CYS A 22 -0.626 -8.812 -5.882 1.00 0.00 S ATOM 0 H CYS A 22 -2.843 -7.004 -7.335 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.429 -9.159 -5.323 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.644 -6.657 -5.515 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.729 -7.654 -4.077 1.00 0.00 H new ATOM 0 HG CYS A 22 0.356 -8.136 -6.400 1.00 0.00 H new ATOM 252 N LEU A 23 -5.115 -6.539 -5.437 1.00 0.00 N ATOM 253 CA LEU A 23 -6.138 -5.720 -4.719 1.00 0.00 C ATOM 254 C LEU A 23 -7.077 -6.619 -3.907 1.00 0.00 C ATOM 255 O LEU A 23 -7.458 -6.281 -2.804 1.00 0.00 O ATOM 256 CB LEU A 23 -6.910 -4.985 -5.822 1.00 0.00 C ATOM 257 CG LEU A 23 -7.999 -4.102 -5.203 1.00 0.00 C ATOM 258 CD1 LEU A 23 -7.361 -2.921 -4.467 1.00 0.00 C ATOM 259 CD2 LEU A 23 -8.911 -3.574 -6.312 1.00 0.00 C ATOM 0 H LEU A 23 -5.124 -6.449 -6.453 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.682 -5.027 -4.011 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.226 -4.374 -6.410 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.360 -5.706 -6.504 1.00 0.00 H new ATOM 0 HG LEU A 23 -8.580 -4.693 -4.495 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.143 -2.299 -4.030 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.710 -3.294 -3.676 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.776 -2.328 -5.169 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -9.687 -2.945 -5.876 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.323 -2.988 -7.018 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.373 -4.412 -6.833 1.00 0.00 H new ATOM 271 N ASP A 24 -7.471 -7.746 -4.446 1.00 0.00 N ATOM 272 CA ASP A 24 -8.411 -8.655 -3.707 1.00 0.00 C ATOM 273 C ASP A 24 -7.916 -8.954 -2.284 1.00 0.00 C ATOM 274 O ASP A 24 -8.708 -9.107 -1.372 1.00 0.00 O ATOM 275 CB ASP A 24 -8.448 -9.945 -4.533 1.00 0.00 C ATOM 276 CG ASP A 24 -9.212 -9.704 -5.839 1.00 0.00 C ATOM 277 OD1 ASP A 24 -10.088 -8.854 -5.846 1.00 0.00 O ATOM 278 OD2 ASP A 24 -8.911 -10.380 -6.809 1.00 0.00 O ATOM 0 H ASP A 24 -7.184 -8.079 -5.366 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.393 -8.196 -3.596 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.433 -10.277 -4.751 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -8.928 -10.740 -3.962 1.00 0.00 H new ATOM 283 N TYR A 25 -6.625 -9.049 -2.084 1.00 0.00 N ATOM 284 CA TYR A 25 -6.103 -9.348 -0.712 1.00 0.00 C ATOM 285 C TYR A 25 -6.357 -8.173 0.244 1.00 0.00 C ATOM 286 O TYR A 25 -6.699 -8.372 1.395 1.00 0.00 O ATOM 287 CB TYR A 25 -4.601 -9.584 -0.882 1.00 0.00 C ATOM 288 CG TYR A 25 -4.367 -10.916 -1.557 1.00 0.00 C ATOM 289 CD1 TYR A 25 -4.597 -12.105 -0.852 1.00 0.00 C ATOM 290 CD2 TYR A 25 -3.907 -10.965 -2.878 1.00 0.00 C ATOM 291 CE1 TYR A 25 -4.370 -13.341 -1.469 1.00 0.00 C ATOM 292 CE2 TYR A 25 -3.682 -12.201 -3.496 1.00 0.00 C ATOM 293 CZ TYR A 25 -3.912 -13.389 -2.792 1.00 0.00 C ATOM 294 OH TYR A 25 -3.686 -14.608 -3.400 1.00 0.00 O ATOM 0 H TYR A 25 -5.913 -8.934 -2.805 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.603 -10.214 -0.279 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.162 -8.782 -1.476 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.108 -9.567 0.090 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.950 -12.068 0.168 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.726 -10.049 -3.421 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.548 -14.257 -0.925 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.331 -12.238 -4.517 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.372 -14.463 -4.317 1.00 0.00 H new ATOM 304 N PHE A 26 -6.190 -6.955 -0.215 1.00 0.00 N ATOM 305 CA PHE A 26 -6.420 -5.776 0.684 1.00 0.00 C ATOM 306 C PHE A 26 -7.899 -5.668 1.072 1.00 0.00 C ATOM 307 O PHE A 26 -8.233 -5.428 2.212 1.00 0.00 O ATOM 308 CB PHE A 26 -6.014 -4.547 -0.137 1.00 0.00 C ATOM 309 CG PHE A 26 -4.512 -4.486 -0.280 1.00 0.00 C ATOM 310 CD1 PHE A 26 -3.742 -3.846 0.699 1.00 0.00 C ATOM 311 CD2 PHE A 26 -3.888 -5.051 -1.400 1.00 0.00 C ATOM 312 CE1 PHE A 26 -2.351 -3.773 0.561 1.00 0.00 C ATOM 313 CE2 PHE A 26 -2.496 -4.979 -1.537 1.00 0.00 C ATOM 314 CZ PHE A 26 -1.728 -4.341 -0.556 1.00 0.00 C ATOM 0 H PHE A 26 -5.906 -6.726 -1.167 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.848 -5.867 1.607 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.479 -4.589 -1.122 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.377 -3.641 0.348 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.222 -3.408 1.562 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.480 -5.542 -2.158 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.759 -3.278 1.316 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.015 -5.416 -2.400 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.654 -4.287 -0.661 1.00 0.00 H new ATOM 324 N THR A 27 -8.778 -5.832 0.121 1.00 0.00 N ATOM 325 CA THR A 27 -10.240 -5.722 0.426 1.00 0.00 C ATOM 326 C THR A 27 -10.701 -6.893 1.301 1.00 0.00 C ATOM 327 O THR A 27 -11.487 -6.721 2.212 1.00 0.00 O ATOM 328 CB THR A 27 -10.961 -5.714 -0.930 1.00 0.00 C ATOM 329 OG1 THR A 27 -12.356 -5.558 -0.712 1.00 0.00 O ATOM 330 CG2 THR A 27 -10.709 -7.021 -1.685 1.00 0.00 C ATOM 0 H THR A 27 -8.552 -6.037 -0.852 1.00 0.00 H new ATOM 0 HA THR A 27 -10.464 -4.815 0.988 1.00 0.00 H new ATOM 0 HB THR A 27 -10.577 -4.888 -1.529 1.00 0.00 H new ATOM 0 HG1 THR A 27 -12.823 -5.550 -1.574 1.00 0.00 H new ATOM 0 HG21 THR A 27 -11.229 -6.994 -2.643 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.639 -7.142 -1.856 1.00 0.00 H new ATOM 0 HG23 THR A 27 -11.079 -7.859 -1.095 1.00 0.00 H new ATOM 338 N THR A 28 -10.214 -8.074 1.032 1.00 0.00 N ATOM 339 CA THR A 28 -10.618 -9.261 1.849 1.00 0.00 C ATOM 340 C THR A 28 -10.110 -9.133 3.291 1.00 0.00 C ATOM 341 O THR A 28 -10.599 -9.803 4.184 1.00 0.00 O ATOM 342 CB THR A 28 -9.972 -10.465 1.161 1.00 0.00 C ATOM 343 OG1 THR A 28 -10.390 -10.514 -0.196 1.00 0.00 O ATOM 344 CG2 THR A 28 -10.396 -11.752 1.874 1.00 0.00 C ATOM 0 H THR A 28 -9.553 -8.271 0.281 1.00 0.00 H new ATOM 0 HA THR A 28 -11.702 -9.356 1.908 1.00 0.00 H new ATOM 0 HB THR A 28 -8.887 -10.369 1.204 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.629 -10.313 -0.780 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.935 -12.609 1.383 1.00 0.00 H new ATOM 0 HG22 THR A 28 -10.075 -11.714 2.915 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.481 -11.850 1.833 1.00 0.00 H new ATOM 352 N GLN A 29 -9.122 -8.302 3.527 1.00 0.00 N ATOM 353 CA GLN A 29 -8.570 -8.162 4.910 1.00 0.00 C ATOM 354 C GLN A 29 -9.123 -6.917 5.628 1.00 0.00 C ATOM 355 O GLN A 29 -8.837 -6.699 6.791 1.00 0.00 O ATOM 356 CB GLN A 29 -7.065 -8.022 4.692 1.00 0.00 C ATOM 357 CG GLN A 29 -6.518 -9.287 4.019 1.00 0.00 C ATOM 358 CD GLN A 29 -6.273 -10.373 5.073 1.00 0.00 C ATOM 359 OE1 GLN A 29 -6.183 -10.085 6.251 1.00 0.00 O ATOM 360 NE2 GLN A 29 -6.135 -11.618 4.697 1.00 0.00 N ATOM 0 H GLN A 29 -8.675 -7.716 2.822 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.840 -9.009 5.541 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.858 -7.150 4.071 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.563 -7.861 5.646 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.225 -9.646 3.271 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.589 -9.059 3.496 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.210 -11.864 3.710 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.953 -12.343 5.391 1.00 0.00 H new ATOM 369 N GLY A 30 -9.894 -6.094 4.956 1.00 0.00 N ATOM 370 CA GLY A 30 -10.440 -4.864 5.618 1.00 0.00 C ATOM 371 C GLY A 30 -9.560 -3.641 5.295 1.00 0.00 C ATOM 372 O GLY A 30 -9.890 -2.525 5.651 1.00 0.00 O ATOM 0 H GLY A 30 -10.168 -6.220 3.982 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.461 -4.685 5.280 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.483 -5.013 6.697 1.00 0.00 H new ATOM 376 N LEU A 31 -8.457 -3.839 4.612 1.00 0.00 N ATOM 377 CA LEU A 31 -7.573 -2.693 4.254 1.00 0.00 C ATOM 378 C LEU A 31 -7.977 -2.146 2.882 1.00 0.00 C ATOM 379 O LEU A 31 -7.807 -2.800 1.870 1.00 0.00 O ATOM 380 CB LEU A 31 -6.165 -3.282 4.212 1.00 0.00 C ATOM 381 CG LEU A 31 -5.731 -3.635 5.635 1.00 0.00 C ATOM 382 CD1 LEU A 31 -6.142 -5.073 5.956 1.00 0.00 C ATOM 383 CD2 LEU A 31 -4.213 -3.497 5.756 1.00 0.00 C ATOM 0 H LEU A 31 -8.133 -4.750 4.288 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.641 -1.867 4.962 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.147 -4.171 3.581 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.470 -2.566 3.773 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.214 -2.956 6.338 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.832 -5.322 6.971 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.225 -5.169 5.874 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.663 -5.754 5.252 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.904 -3.749 6.771 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.729 -4.173 5.051 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.922 -2.471 5.532 1.00 0.00 H new ATOM 395 N THR A 32 -8.523 -0.957 2.848 1.00 0.00 N ATOM 396 CA THR A 32 -8.957 -0.363 1.548 1.00 0.00 C ATOM 397 C THR A 32 -8.462 1.080 1.411 1.00 0.00 C ATOM 398 O THR A 32 -9.088 1.889 0.751 1.00 0.00 O ATOM 399 CB THR A 32 -10.486 -0.399 1.590 1.00 0.00 C ATOM 400 OG1 THR A 32 -10.941 0.267 2.760 1.00 0.00 O ATOM 401 CG2 THR A 32 -10.964 -1.851 1.607 1.00 0.00 C ATOM 0 H THR A 32 -8.687 -0.371 3.667 1.00 0.00 H new ATOM 0 HA THR A 32 -8.551 -0.911 0.698 1.00 0.00 H new ATOM 0 HB THR A 32 -10.886 0.101 0.708 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.920 0.247 2.788 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.053 -1.875 1.637 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.614 -2.360 0.709 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.566 -2.355 2.488 1.00 0.00 H new ATOM 409 N THR A 33 -7.347 1.413 2.014 1.00 0.00 N ATOM 410 CA THR A 33 -6.821 2.806 1.900 1.00 0.00 C ATOM 411 C THR A 33 -5.289 2.805 1.954 1.00 0.00 C ATOM 412 O THR A 33 -4.678 1.942 2.561 1.00 0.00 O ATOM 413 CB THR A 33 -7.407 3.554 3.100 1.00 0.00 C ATOM 414 OG1 THR A 33 -7.199 2.793 4.279 1.00 0.00 O ATOM 415 CG2 THR A 33 -8.906 3.772 2.887 1.00 0.00 C ATOM 0 H THR A 33 -6.780 0.781 2.579 1.00 0.00 H new ATOM 0 HA THR A 33 -7.100 3.275 0.956 1.00 0.00 H new ATOM 0 HB THR A 33 -6.914 4.521 3.201 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.572 3.272 5.048 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.321 4.305 3.742 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.063 4.359 1.982 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.403 2.807 2.784 1.00 0.00 H new ATOM 423 N ILE A 34 -4.666 3.770 1.325 1.00 0.00 N ATOM 424 CA ILE A 34 -3.173 3.841 1.334 1.00 0.00 C ATOM 425 C ILE A 34 -2.679 4.174 2.743 1.00 0.00 C ATOM 426 O ILE A 34 -1.657 3.682 3.183 1.00 0.00 O ATOM 427 CB ILE A 34 -2.803 4.952 0.346 1.00 0.00 C ATOM 428 CG1 ILE A 34 -3.333 4.592 -1.043 1.00 0.00 C ATOM 429 CG2 ILE A 34 -1.281 5.101 0.280 1.00 0.00 C ATOM 430 CD1 ILE A 34 -3.189 5.797 -1.973 1.00 0.00 C ATOM 0 H ILE A 34 -5.129 4.514 0.804 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.714 2.895 1.048 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.245 5.891 0.679 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.782 3.742 -1.445 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.379 4.292 -0.978 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.023 5.892 -0.424 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.897 5.355 1.268 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.838 4.162 -0.051 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.567 5.540 -2.963 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.759 6.635 -1.573 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.138 6.076 -2.047 1.00 0.00 H new ATOM 442 N TYR A 35 -3.396 5.012 3.450 1.00 0.00 N ATOM 443 CA TYR A 35 -2.972 5.390 4.836 1.00 0.00 C ATOM 444 C TYR A 35 -2.741 4.140 5.692 1.00 0.00 C ATOM 445 O TYR A 35 -1.972 4.158 6.634 1.00 0.00 O ATOM 446 CB TYR A 35 -4.121 6.228 5.399 1.00 0.00 C ATOM 447 CG TYR A 35 -4.024 7.630 4.849 1.00 0.00 C ATOM 448 CD1 TYR A 35 -3.101 8.530 5.392 1.00 0.00 C ATOM 449 CD2 TYR A 35 -4.853 8.028 3.793 1.00 0.00 C ATOM 450 CE1 TYR A 35 -3.005 9.828 4.881 1.00 0.00 C ATOM 451 CE2 TYR A 35 -4.757 9.328 3.281 1.00 0.00 C ATOM 452 CZ TYR A 35 -3.833 10.228 3.825 1.00 0.00 C ATOM 453 OH TYR A 35 -3.738 11.508 3.319 1.00 0.00 O ATOM 0 H TYR A 35 -4.258 5.452 3.128 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.033 5.943 4.835 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -5.079 5.783 5.129 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -4.074 6.247 6.488 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.462 8.222 6.206 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.566 7.333 3.374 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.292 10.522 5.301 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.396 9.636 2.467 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.383 11.620 2.589 1.00 0.00 H new ATOM 463 N GLN A 36 -3.385 3.054 5.354 1.00 0.00 N ATOM 464 CA GLN A 36 -3.191 1.792 6.128 1.00 0.00 C ATOM 465 C GLN A 36 -1.786 1.234 5.872 1.00 0.00 C ATOM 466 O GLN A 36 -1.184 0.628 6.738 1.00 0.00 O ATOM 467 CB GLN A 36 -4.252 0.827 5.592 1.00 0.00 C ATOM 468 CG GLN A 36 -5.645 1.327 5.980 1.00 0.00 C ATOM 469 CD GLN A 36 -5.975 0.878 7.404 1.00 0.00 C ATOM 470 OE1 GLN A 36 -6.231 1.692 8.269 1.00 0.00 O ATOM 471 NE2 GLN A 36 -5.989 -0.397 7.683 1.00 0.00 N ATOM 0 H GLN A 36 -4.038 2.986 4.574 1.00 0.00 H new ATOM 0 HA GLN A 36 -3.288 1.947 7.203 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.172 0.749 4.508 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.087 -0.172 5.997 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.683 2.414 5.913 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.388 0.938 5.284 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.774 -1.080 6.957 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.215 -0.710 8.627 1.00 0.00 H new ATOM 480 N ILE A 37 -1.272 1.414 4.677 1.00 0.00 N ATOM 481 CA ILE A 37 0.088 0.870 4.351 1.00 0.00 C ATOM 482 C ILE A 37 1.178 1.959 4.376 1.00 0.00 C ATOM 483 O ILE A 37 2.313 1.696 4.022 1.00 0.00 O ATOM 484 CB ILE A 37 -0.037 0.283 2.938 1.00 0.00 C ATOM 485 CG1 ILE A 37 -0.447 1.378 1.946 1.00 0.00 C ATOM 486 CG2 ILE A 37 -1.093 -0.824 2.933 1.00 0.00 C ATOM 487 CD1 ILE A 37 -0.208 0.885 0.518 1.00 0.00 C ATOM 0 H ILE A 37 -1.733 1.912 3.916 1.00 0.00 H new ATOM 0 HA ILE A 37 0.390 0.130 5.092 1.00 0.00 H new ATOM 0 HB ILE A 37 0.928 -0.128 2.640 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.498 1.634 2.083 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.128 2.285 2.130 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.180 -1.239 1.929 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.798 -1.611 3.627 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.054 -0.411 3.240 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -0.499 1.662 -0.189 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.848 0.651 0.386 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.803 -0.010 0.338 1.00 0.00 H new ATOM 499 N GLU A 38 0.860 3.169 4.777 1.00 0.00 N ATOM 500 CA GLU A 38 1.907 4.245 4.801 1.00 0.00 C ATOM 501 C GLU A 38 3.071 3.871 5.728 1.00 0.00 C ATOM 502 O GLU A 38 4.216 4.166 5.439 1.00 0.00 O ATOM 503 CB GLU A 38 1.210 5.512 5.307 1.00 0.00 C ATOM 504 CG GLU A 38 0.421 6.157 4.161 1.00 0.00 C ATOM 505 CD GLU A 38 -0.166 7.506 4.609 1.00 0.00 C ATOM 506 OE1 GLU A 38 -0.116 7.802 5.793 1.00 0.00 O ATOM 507 OE2 GLU A 38 -0.666 8.218 3.753 1.00 0.00 O ATOM 0 H GLU A 38 -0.069 3.457 5.086 1.00 0.00 H new ATOM 0 HA GLU A 38 2.333 4.389 3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.540 5.266 6.131 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.947 6.215 5.695 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.073 6.304 3.300 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.381 5.491 3.843 1.00 0.00 H new ATOM 514 N HIS A 39 2.791 3.241 6.844 1.00 0.00 N ATOM 515 CA HIS A 39 3.888 2.869 7.794 1.00 0.00 C ATOM 516 C HIS A 39 4.356 1.424 7.566 1.00 0.00 C ATOM 517 O HIS A 39 5.450 1.056 7.947 1.00 0.00 O ATOM 518 CB HIS A 39 3.268 3.004 9.186 1.00 0.00 C ATOM 519 CG HIS A 39 2.851 4.431 9.425 1.00 0.00 C ATOM 520 ND1 HIS A 39 3.769 5.433 9.695 1.00 0.00 N ATOM 521 CD2 HIS A 39 1.618 5.033 9.449 1.00 0.00 C ATOM 522 CE1 HIS A 39 3.079 6.576 9.870 1.00 0.00 C ATOM 523 NE2 HIS A 39 1.765 6.389 9.730 1.00 0.00 N ATOM 0 H HIS A 39 1.853 2.969 7.138 1.00 0.00 H new ATOM 0 HA HIS A 39 4.764 3.504 7.660 1.00 0.00 H new ATOM 0 HB2 HIS A 39 2.405 2.344 9.275 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.986 2.694 9.945 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.677 4.532 9.276 1.00 0.00 H new ATOM 0 HE1 HIS A 39 3.534 7.529 10.096 1.00 0.00 H new ATOM 0 HE2 HIS A 39 1.027 7.089 9.811 1.00 0.00 H new ATOM 531 N TYR A 40 3.537 0.607 6.953 1.00 0.00 N ATOM 532 CA TYR A 40 3.936 -0.816 6.707 1.00 0.00 C ATOM 533 C TYR A 40 5.178 -0.877 5.812 1.00 0.00 C ATOM 534 O TYR A 40 5.306 -0.131 4.860 1.00 0.00 O ATOM 535 CB TYR A 40 2.733 -1.459 6.008 1.00 0.00 C ATOM 536 CG TYR A 40 1.723 -1.907 7.040 1.00 0.00 C ATOM 537 CD1 TYR A 40 0.962 -0.961 7.738 1.00 0.00 C ATOM 538 CD2 TYR A 40 1.551 -3.272 7.300 1.00 0.00 C ATOM 539 CE1 TYR A 40 0.028 -1.382 8.694 1.00 0.00 C ATOM 540 CE2 TYR A 40 0.618 -3.692 8.255 1.00 0.00 C ATOM 541 CZ TYR A 40 -0.143 -2.748 8.953 1.00 0.00 C ATOM 542 OH TYR A 40 -1.062 -3.162 9.895 1.00 0.00 O ATOM 0 H TYR A 40 2.610 0.862 6.612 1.00 0.00 H new ATOM 0 HA TYR A 40 4.190 -1.334 7.632 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.275 -0.746 5.322 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.060 -2.311 5.411 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.095 0.092 7.540 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.139 -4.002 6.763 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.560 -0.653 9.231 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.485 -4.745 8.453 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.056 -4.140 9.950 1.00 0.00 H new ATOM 552 N SER A 41 6.086 -1.775 6.107 1.00 0.00 N ATOM 553 CA SER A 41 7.320 -1.910 5.275 1.00 0.00 C ATOM 554 C SER A 41 7.160 -3.081 4.306 1.00 0.00 C ATOM 555 O SER A 41 6.112 -3.691 4.230 1.00 0.00 O ATOM 556 CB SER A 41 8.454 -2.189 6.257 1.00 0.00 C ATOM 557 OG SER A 41 9.696 -2.128 5.568 1.00 0.00 O ATOM 0 H SER A 41 6.024 -2.423 6.892 1.00 0.00 H new ATOM 0 HA SER A 41 7.515 -1.015 4.685 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.438 -1.459 7.067 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.324 -3.172 6.711 1.00 0.00 H new ATOM 0 HG SER A 41 10.427 -2.305 6.196 1.00 0.00 H new ATOM 563 N MET A 42 8.188 -3.390 3.563 1.00 0.00 N ATOM 564 CA MET A 42 8.096 -4.522 2.589 1.00 0.00 C ATOM 565 C MET A 42 7.820 -5.844 3.317 1.00 0.00 C ATOM 566 O MET A 42 7.029 -6.650 2.873 1.00 0.00 O ATOM 567 CB MET A 42 9.456 -4.567 1.888 1.00 0.00 C ATOM 568 CG MET A 42 9.601 -3.345 0.979 1.00 0.00 C ATOM 569 SD MET A 42 11.092 -3.514 -0.031 1.00 0.00 S ATOM 570 CE MET A 42 10.497 -4.860 -1.086 1.00 0.00 C ATOM 0 H MET A 42 9.088 -2.910 3.586 1.00 0.00 H new ATOM 0 HA MET A 42 7.279 -4.379 1.881 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.258 -4.582 2.626 1.00 0.00 H new ATOM 0 HB3 MET A 42 9.545 -5.482 1.302 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.724 -3.250 0.338 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.657 -2.437 1.579 1.00 0.00 H new ATOM 0 HE1 MET A 42 11.044 -4.852 -2.029 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.655 -5.814 -0.583 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.433 -4.725 -1.282 1.00 0.00 H new ATOM 580 N ASP A 43 8.463 -6.066 4.435 1.00 0.00 N ATOM 581 CA ASP A 43 8.242 -7.337 5.200 1.00 0.00 C ATOM 582 C ASP A 43 6.827 -7.376 5.789 1.00 0.00 C ATOM 583 O ASP A 43 6.175 -8.402 5.804 1.00 0.00 O ATOM 584 CB ASP A 43 9.285 -7.316 6.319 1.00 0.00 C ATOM 585 CG ASP A 43 10.681 -7.513 5.725 1.00 0.00 C ATOM 586 OD1 ASP A 43 10.790 -8.223 4.739 1.00 0.00 O ATOM 587 OD2 ASP A 43 11.619 -6.956 6.271 1.00 0.00 O ATOM 0 H ASP A 43 9.134 -5.422 4.854 1.00 0.00 H new ATOM 0 HA ASP A 43 8.341 -8.216 4.563 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.238 -6.368 6.856 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.072 -8.103 7.042 1.00 0.00 H new ATOM 592 N ASP A 44 6.363 -6.261 6.281 1.00 0.00 N ATOM 593 CA ASP A 44 4.996 -6.203 6.888 1.00 0.00 C ATOM 594 C ASP A 44 3.923 -6.549 5.848 1.00 0.00 C ATOM 595 O ASP A 44 2.935 -7.187 6.156 1.00 0.00 O ATOM 596 CB ASP A 44 4.827 -4.760 7.364 1.00 0.00 C ATOM 597 CG ASP A 44 5.741 -4.489 8.567 1.00 0.00 C ATOM 598 OD1 ASP A 44 6.138 -5.442 9.221 1.00 0.00 O ATOM 599 OD2 ASP A 44 6.024 -3.330 8.818 1.00 0.00 O ATOM 0 H ASP A 44 6.874 -5.378 6.290 1.00 0.00 H new ATOM 0 HA ASP A 44 4.887 -6.919 7.702 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.066 -4.072 6.554 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.788 -4.579 7.639 1.00 0.00 H new ATOM 604 N LEU A 45 4.107 -6.120 4.627 1.00 0.00 N ATOM 605 CA LEU A 45 3.095 -6.405 3.560 1.00 0.00 C ATOM 606 C LEU A 45 3.012 -7.907 3.269 1.00 0.00 C ATOM 607 O LEU A 45 2.016 -8.389 2.762 1.00 0.00 O ATOM 608 CB LEU A 45 3.579 -5.649 2.322 1.00 0.00 C ATOM 609 CG LEU A 45 2.542 -5.791 1.203 1.00 0.00 C ATOM 610 CD1 LEU A 45 1.287 -4.991 1.563 1.00 0.00 C ATOM 611 CD2 LEU A 45 3.127 -5.272 -0.116 1.00 0.00 C ATOM 0 H LEU A 45 4.917 -5.582 4.319 1.00 0.00 H new ATOM 0 HA LEU A 45 2.097 -6.090 3.866 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.731 -4.596 2.561 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.541 -6.043 1.994 1.00 0.00 H new ATOM 0 HG LEU A 45 2.279 -6.842 1.087 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.550 -5.093 0.766 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.869 -5.371 2.495 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.548 -3.940 1.684 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.386 -5.375 -0.908 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.397 -4.222 -0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.015 -5.850 -0.372 1.00 0.00 H new ATOM 623 N ALA A 46 4.051 -8.653 3.566 1.00 0.00 N ATOM 624 CA ALA A 46 4.025 -10.126 3.285 1.00 0.00 C ATOM 625 C ALA A 46 2.851 -10.787 4.015 1.00 0.00 C ATOM 626 O ALA A 46 2.122 -11.574 3.441 1.00 0.00 O ATOM 627 CB ALA A 46 5.355 -10.664 3.820 1.00 0.00 C ATOM 0 H ALA A 46 4.913 -8.308 3.989 1.00 0.00 H new ATOM 0 HA ALA A 46 3.899 -10.335 2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.408 -11.739 3.649 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.180 -10.174 3.303 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.425 -10.463 4.889 1.00 0.00 H new ATOM 633 N SER A 47 2.673 -10.489 5.280 1.00 0.00 N ATOM 634 CA SER A 47 1.554 -11.116 6.062 1.00 0.00 C ATOM 635 C SER A 47 0.214 -10.957 5.330 1.00 0.00 C ATOM 636 O SER A 47 -0.714 -11.712 5.555 1.00 0.00 O ATOM 637 CB SER A 47 1.527 -10.365 7.394 1.00 0.00 C ATOM 638 OG SER A 47 1.053 -9.043 7.177 1.00 0.00 O ATOM 0 H SER A 47 3.254 -9.838 5.808 1.00 0.00 H new ATOM 0 HA SER A 47 1.708 -12.187 6.196 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.882 -10.883 8.104 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.525 -10.339 7.830 1.00 0.00 H new ATOM 0 HG SER A 47 1.776 -8.492 6.812 1.00 0.00 H new ATOM 644 N LEU A 48 0.100 -9.979 4.461 1.00 0.00 N ATOM 645 CA LEU A 48 -1.189 -9.763 3.718 1.00 0.00 C ATOM 646 C LEU A 48 -1.405 -10.808 2.605 1.00 0.00 C ATOM 647 O LEU A 48 -2.321 -10.683 1.821 1.00 0.00 O ATOM 648 CB LEU A 48 -1.062 -8.370 3.110 1.00 0.00 C ATOM 649 CG LEU A 48 -2.452 -7.828 2.751 1.00 0.00 C ATOM 650 CD1 LEU A 48 -3.304 -7.693 4.018 1.00 0.00 C ATOM 651 CD2 LEU A 48 -2.309 -6.454 2.093 1.00 0.00 C ATOM 0 H LEU A 48 0.844 -9.319 4.233 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.044 -9.861 4.387 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.572 -7.699 3.815 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.436 -8.408 2.219 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.937 -8.520 2.062 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.289 -7.308 3.755 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.411 -8.669 4.490 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.819 -7.006 4.711 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.296 -6.068 1.838 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.819 -5.769 2.785 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.710 -6.545 1.187 1.00 0.00 H new ATOM 663 N LYS A 49 -0.576 -11.835 2.548 1.00 0.00 N ATOM 664 CA LYS A 49 -0.687 -12.947 1.525 1.00 0.00 C ATOM 665 C LYS A 49 -0.136 -12.530 0.156 1.00 0.00 C ATOM 666 O LYS A 49 -0.122 -13.323 -0.767 1.00 0.00 O ATOM 667 CB LYS A 49 -2.173 -13.351 1.409 1.00 0.00 C ATOM 668 CG LYS A 49 -2.768 -13.596 2.803 1.00 0.00 C ATOM 669 CD LYS A 49 -4.151 -14.231 2.664 1.00 0.00 C ATOM 670 CE LYS A 49 -4.001 -15.675 2.184 1.00 0.00 C ATOM 671 NZ LYS A 49 -5.382 -16.233 2.205 1.00 0.00 N ATOM 0 H LYS A 49 0.204 -11.954 3.194 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.085 -13.793 1.858 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.732 -12.566 0.900 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.266 -14.252 0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -2.113 -14.249 3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -2.841 -12.655 3.349 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.672 -14.207 3.621 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.755 -13.662 1.957 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.574 -15.716 1.182 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.337 -16.241 2.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.361 -17.223 1.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.760 -16.187 3.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.990 -15.678 1.569 1.00 0.00 H new ATOM 685 N ILE A 50 0.346 -11.320 0.014 1.00 0.00 N ATOM 686 CA ILE A 50 0.926 -10.897 -1.299 1.00 0.00 C ATOM 687 C ILE A 50 2.331 -11.505 -1.462 1.00 0.00 C ATOM 688 O ILE A 50 3.128 -11.452 -0.545 1.00 0.00 O ATOM 689 CB ILE A 50 0.988 -9.368 -1.233 1.00 0.00 C ATOM 690 CG1 ILE A 50 -0.433 -8.815 -1.096 1.00 0.00 C ATOM 691 CG2 ILE A 50 1.622 -8.814 -2.512 1.00 0.00 C ATOM 692 CD1 ILE A 50 -0.372 -7.345 -0.679 1.00 0.00 C ATOM 0 H ILE A 50 0.363 -10.610 0.746 1.00 0.00 H new ATOM 0 HA ILE A 50 0.335 -11.232 -2.151 1.00 0.00 H new ATOM 0 HB ILE A 50 1.591 -9.069 -0.376 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.965 -8.914 -2.042 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.989 -9.391 -0.356 1.00 0.00 H new ATOM 0 HG21 ILE A 50 1.662 -7.726 -2.457 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.632 -9.209 -2.618 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.024 -9.112 -3.373 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.384 -6.952 -0.582 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.144 -7.259 0.277 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.168 -6.774 -1.435 1.00 0.00 H new ATOM 704 N PRO A 51 2.598 -12.052 -2.628 1.00 0.00 N ATOM 705 CA PRO A 51 3.953 -12.643 -2.842 1.00 0.00 C ATOM 706 C PRO A 51 5.000 -11.526 -2.875 1.00 0.00 C ATOM 707 O PRO A 51 4.659 -10.361 -2.921 1.00 0.00 O ATOM 708 CB PRO A 51 3.853 -13.342 -4.192 1.00 0.00 C ATOM 709 CG PRO A 51 2.755 -12.630 -4.904 1.00 0.00 C ATOM 710 CD PRO A 51 1.787 -12.157 -3.853 1.00 0.00 C ATOM 0 HA PRO A 51 4.252 -13.332 -2.052 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.791 -13.276 -4.743 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.627 -14.402 -4.074 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.147 -11.788 -5.475 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.261 -13.294 -5.614 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.347 -11.197 -4.122 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.964 -12.860 -3.726 1.00 0.00 H new ATOM 718 N GLU A 52 6.268 -11.864 -2.847 1.00 0.00 N ATOM 719 CA GLU A 52 7.335 -10.815 -2.863 1.00 0.00 C ATOM 720 C GLU A 52 7.358 -10.070 -4.201 1.00 0.00 C ATOM 721 O GLU A 52 7.851 -8.961 -4.289 1.00 0.00 O ATOM 722 CB GLU A 52 8.645 -11.579 -2.635 1.00 0.00 C ATOM 723 CG GLU A 52 9.816 -10.596 -2.612 1.00 0.00 C ATOM 724 CD GLU A 52 11.141 -11.342 -2.384 1.00 0.00 C ATOM 725 OE1 GLU A 52 11.099 -12.523 -2.072 1.00 0.00 O ATOM 726 OE2 GLU A 52 12.178 -10.715 -2.527 1.00 0.00 O ATOM 0 H GLU A 52 6.610 -12.825 -2.814 1.00 0.00 H new ATOM 0 HA GLU A 52 7.168 -10.054 -2.101 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.599 -12.127 -1.694 1.00 0.00 H new ATOM 0 HB3 GLU A 52 8.791 -12.315 -3.426 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.857 -10.049 -3.554 1.00 0.00 H new ATOM 0 HG3 GLU A 52 9.665 -9.860 -1.822 1.00 0.00 H new ATOM 733 N GLN A 53 6.834 -10.666 -5.238 1.00 0.00 N ATOM 734 CA GLN A 53 6.830 -9.991 -6.573 1.00 0.00 C ATOM 735 C GLN A 53 6.057 -8.667 -6.498 1.00 0.00 C ATOM 736 O GLN A 53 6.417 -7.687 -7.132 1.00 0.00 O ATOM 737 CB GLN A 53 6.130 -10.984 -7.515 1.00 0.00 C ATOM 738 CG GLN A 53 5.874 -10.325 -8.873 1.00 0.00 C ATOM 739 CD GLN A 53 5.918 -11.378 -9.980 1.00 0.00 C ATOM 740 OE1 GLN A 53 6.717 -12.292 -9.935 1.00 0.00 O ATOM 741 NE2 GLN A 53 5.080 -11.290 -10.976 1.00 0.00 N ATOM 0 H GLN A 53 6.407 -11.592 -5.221 1.00 0.00 H new ATOM 0 HA GLN A 53 7.834 -9.745 -6.918 1.00 0.00 H new ATOM 0 HB2 GLN A 53 6.747 -11.873 -7.643 1.00 0.00 H new ATOM 0 HB3 GLN A 53 5.187 -11.311 -7.077 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.903 -9.830 -8.869 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.623 -9.556 -9.061 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.410 -10.522 -11.012 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.095 -11.989 -11.718 1.00 0.00 H new ATOM 750 N PHE A 54 5.016 -8.625 -5.717 1.00 0.00 N ATOM 751 CA PHE A 54 4.231 -7.365 -5.587 1.00 0.00 C ATOM 752 C PHE A 54 4.587 -6.617 -4.293 1.00 0.00 C ATOM 753 O PHE A 54 4.084 -5.536 -4.057 1.00 0.00 O ATOM 754 CB PHE A 54 2.767 -7.802 -5.577 1.00 0.00 C ATOM 755 CG PHE A 54 2.364 -8.226 -6.971 1.00 0.00 C ATOM 756 CD1 PHE A 54 1.917 -7.269 -7.890 1.00 0.00 C ATOM 757 CD2 PHE A 54 2.439 -9.571 -7.344 1.00 0.00 C ATOM 758 CE1 PHE A 54 1.544 -7.660 -9.182 1.00 0.00 C ATOM 759 CE2 PHE A 54 2.067 -9.963 -8.635 1.00 0.00 C ATOM 760 CZ PHE A 54 1.619 -9.006 -9.555 1.00 0.00 C ATOM 0 H PHE A 54 4.673 -9.409 -5.162 1.00 0.00 H new ATOM 0 HA PHE A 54 4.445 -6.674 -6.403 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.626 -8.627 -4.878 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.133 -6.983 -5.236 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.860 -6.230 -7.603 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.785 -10.309 -6.635 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.198 -6.922 -9.891 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.125 -11.003 -8.922 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.332 -9.307 -10.552 1.00 0.00 H new ATOM 770 N ARG A 55 5.453 -7.158 -3.459 1.00 0.00 N ATOM 771 CA ARG A 55 5.820 -6.423 -2.207 1.00 0.00 C ATOM 772 C ARG A 55 6.655 -5.195 -2.562 1.00 0.00 C ATOM 773 O ARG A 55 6.447 -4.119 -2.033 1.00 0.00 O ATOM 774 CB ARG A 55 6.646 -7.389 -1.349 1.00 0.00 C ATOM 775 CG ARG A 55 5.723 -8.359 -0.609 1.00 0.00 C ATOM 776 CD ARG A 55 6.442 -8.907 0.631 1.00 0.00 C ATOM 777 NE ARG A 55 7.609 -9.672 0.119 1.00 0.00 N ATOM 778 CZ ARG A 55 7.739 -10.936 0.417 1.00 0.00 C ATOM 779 NH1 ARG A 55 6.852 -11.797 0.004 1.00 0.00 N ATOM 780 NH2 ARG A 55 8.756 -11.336 1.131 1.00 0.00 N ATOM 0 H ARG A 55 5.912 -8.060 -3.591 1.00 0.00 H new ATOM 0 HA ARG A 55 4.933 -6.089 -1.669 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.340 -7.945 -1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 55 7.246 -6.828 -0.632 1.00 0.00 H new ATOM 0 HG2 ARG A 55 4.805 -7.851 -0.315 1.00 0.00 H new ATOM 0 HG3 ARG A 55 5.436 -9.179 -1.268 1.00 0.00 H new ATOM 0 HD2 ARG A 55 6.763 -8.097 1.287 1.00 0.00 H new ATOM 0 HD3 ARG A 55 5.781 -9.547 1.215 1.00 0.00 H new ATOM 0 HE ARG A 55 8.307 -9.210 -0.464 1.00 0.00 H new ATOM 0 HH11 ARG A 55 6.057 -11.483 -0.552 1.00 0.00 H new ATOM 0 HH12 ARG A 55 6.953 -12.785 0.237 1.00 0.00 H new ATOM 0 HH21 ARG A 55 9.448 -10.661 1.456 1.00 0.00 H new ATOM 0 HH22 ARG A 55 8.858 -12.324 1.364 1.00 0.00 H new ATOM 794 N HIS A 56 7.598 -5.350 -3.457 1.00 0.00 N ATOM 795 CA HIS A 56 8.448 -4.191 -3.853 1.00 0.00 C ATOM 796 C HIS A 56 7.727 -3.328 -4.897 1.00 0.00 C ATOM 797 O HIS A 56 8.019 -2.156 -5.048 1.00 0.00 O ATOM 798 CB HIS A 56 9.742 -4.806 -4.416 1.00 0.00 C ATOM 799 CG HIS A 56 9.467 -5.569 -5.687 1.00 0.00 C ATOM 800 ND1 HIS A 56 9.259 -5.150 -6.979 1.00 0.00 N flip ATOM 801 CD2 HIS A 56 9.399 -6.954 -5.724 1.00 0.00 C flip ATOM 802 CE1 HIS A 56 9.068 -6.254 -7.804 1.00 0.00 C flip ATOM 803 NE2 HIS A 56 9.162 -7.315 -6.998 1.00 0.00 N flip ATOM 0 H HIS A 56 7.814 -6.228 -3.929 1.00 0.00 H new ATOM 0 HA HIS A 56 8.663 -3.530 -3.013 1.00 0.00 H new ATOM 0 HB2 HIS A 56 10.469 -4.018 -4.611 1.00 0.00 H new ATOM 0 HB3 HIS A 56 10.185 -5.472 -3.676 1.00 0.00 H new ATOM 0 HD1 HIS A 56 9.247 -4.178 -7.287 1.00 0.00 H new ATOM 0 HD2 HIS A 56 9.515 -7.621 -4.883 1.00 0.00 H new ATOM 0 HE1 HIS A 56 8.883 -6.253 -8.868 1.00 0.00 H new ATOM 811 N ALA A 57 6.788 -3.897 -5.618 1.00 0.00 N ATOM 812 CA ALA A 57 6.051 -3.101 -6.650 1.00 0.00 C ATOM 813 C ALA A 57 5.127 -2.069 -5.986 1.00 0.00 C ATOM 814 O ALA A 57 5.108 -0.913 -6.361 1.00 0.00 O ATOM 815 CB ALA A 57 5.228 -4.124 -7.434 1.00 0.00 C ATOM 0 H ALA A 57 6.502 -4.873 -5.536 1.00 0.00 H new ATOM 0 HA ALA A 57 6.733 -2.544 -7.292 1.00 0.00 H new ATOM 0 HB1 ALA A 57 4.659 -3.614 -8.211 1.00 0.00 H new ATOM 0 HB2 ALA A 57 5.896 -4.853 -7.893 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.542 -4.635 -6.758 1.00 0.00 H new ATOM 821 N ILE A 58 4.364 -2.482 -5.005 1.00 0.00 N ATOM 822 CA ILE A 58 3.435 -1.531 -4.315 1.00 0.00 C ATOM 823 C ILE A 58 4.212 -0.586 -3.391 1.00 0.00 C ATOM 824 O ILE A 58 3.912 0.590 -3.300 1.00 0.00 O ATOM 825 CB ILE A 58 2.481 -2.418 -3.505 1.00 0.00 C ATOM 826 CG1 ILE A 58 1.724 -3.353 -4.452 1.00 0.00 C ATOM 827 CG2 ILE A 58 1.468 -1.544 -2.756 1.00 0.00 C ATOM 828 CD1 ILE A 58 1.030 -4.449 -3.642 1.00 0.00 C ATOM 0 H ILE A 58 4.343 -3.438 -4.651 1.00 0.00 H new ATOM 0 HA ILE A 58 2.900 -0.899 -5.024 1.00 0.00 H new ATOM 0 HB ILE A 58 3.060 -3.002 -2.790 1.00 0.00 H new ATOM 0 HG12 ILE A 58 0.988 -2.789 -5.025 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.414 -3.798 -5.169 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.793 -2.179 -2.183 1.00 0.00 H new ATOM 0 HG22 ILE A 58 1.997 -0.873 -2.079 1.00 0.00 H new ATOM 0 HG23 ILE A 58 0.893 -0.958 -3.473 1.00 0.00 H new ATOM 0 HD11 ILE A 58 0.491 -5.114 -4.317 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.776 -5.020 -3.088 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.328 -3.995 -2.943 1.00 0.00 H new ATOM 840 N TRP A 59 5.200 -1.094 -2.702 1.00 0.00 N ATOM 841 CA TRP A 59 5.999 -0.235 -1.773 1.00 0.00 C ATOM 842 C TRP A 59 6.688 0.907 -2.528 1.00 0.00 C ATOM 843 O TRP A 59 6.771 2.020 -2.042 1.00 0.00 O ATOM 844 CB TRP A 59 7.038 -1.163 -1.146 1.00 0.00 C ATOM 845 CG TRP A 59 7.596 -0.506 0.072 1.00 0.00 C ATOM 846 CD1 TRP A 59 6.865 -0.095 1.133 1.00 0.00 C ATOM 847 CD2 TRP A 59 8.980 -0.176 0.374 1.00 0.00 C ATOM 848 NE1 TRP A 59 7.713 0.469 2.069 1.00 0.00 N ATOM 849 CE2 TRP A 59 9.029 0.442 1.645 1.00 0.00 C ATOM 850 CE3 TRP A 59 10.186 -0.352 -0.327 1.00 0.00 C ATOM 851 CZ2 TRP A 59 10.233 0.872 2.202 1.00 0.00 C ATOM 852 CZ3 TRP A 59 11.400 0.079 0.231 1.00 0.00 C ATOM 853 CH2 TRP A 59 11.424 0.690 1.493 1.00 0.00 C ATOM 0 H TRP A 59 5.491 -2.071 -2.742 1.00 0.00 H new ATOM 0 HA TRP A 59 5.362 0.231 -1.021 1.00 0.00 H new ATOM 0 HB2 TRP A 59 6.582 -2.118 -0.885 1.00 0.00 H new ATOM 0 HB3 TRP A 59 7.835 -1.375 -1.859 1.00 0.00 H new ATOM 0 HD1 TRP A 59 5.794 -0.191 1.233 1.00 0.00 H new ATOM 0 HE1 TRP A 59 7.406 0.857 2.961 1.00 0.00 H new ATOM 0 HE3 TRP A 59 10.178 -0.821 -1.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 10.245 1.342 3.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 12.321 -0.061 -0.315 1.00 0.00 H new ATOM 0 HH2 TRP A 59 12.361 1.019 1.917 1.00 0.00 H new ATOM 864 N LYS A 60 7.203 0.633 -3.699 1.00 0.00 N ATOM 865 CA LYS A 60 7.914 1.694 -4.481 1.00 0.00 C ATOM 866 C LYS A 60 6.968 2.861 -4.779 1.00 0.00 C ATOM 867 O LYS A 60 7.356 4.013 -4.718 1.00 0.00 O ATOM 868 CB LYS A 60 8.358 1.004 -5.778 1.00 0.00 C ATOM 869 CG LYS A 60 9.138 1.990 -6.656 1.00 0.00 C ATOM 870 CD LYS A 60 9.573 1.287 -7.947 1.00 0.00 C ATOM 871 CE LYS A 60 10.374 2.257 -8.818 1.00 0.00 C ATOM 872 NZ LYS A 60 10.968 1.411 -9.892 1.00 0.00 N ATOM 0 H LYS A 60 7.163 -0.281 -4.150 1.00 0.00 H new ATOM 0 HA LYS A 60 8.760 2.111 -3.936 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.981 0.140 -5.545 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.487 0.633 -6.319 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.517 2.855 -6.891 1.00 0.00 H new ATOM 0 HG3 LYS A 60 10.011 2.361 -6.119 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.178 0.412 -7.710 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.698 0.932 -8.492 1.00 0.00 H new ATOM 0 HE2 LYS A 60 9.733 3.033 -9.236 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.148 2.760 -8.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.533 2.007 -10.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.578 0.685 -9.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.208 0.950 -10.431 1.00 0.00 H new ATOM 886 N GLY A 61 5.733 2.573 -5.102 1.00 0.00 N ATOM 887 CA GLY A 61 4.755 3.659 -5.407 1.00 0.00 C ATOM 888 C GLY A 61 4.554 4.565 -4.187 1.00 0.00 C ATOM 889 O GLY A 61 4.211 5.722 -4.328 1.00 0.00 O ATOM 0 H GLY A 61 5.359 1.626 -5.168 1.00 0.00 H new ATOM 0 HA2 GLY A 61 5.112 4.250 -6.250 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.801 3.223 -5.704 1.00 0.00 H new ATOM 893 N ILE A 62 4.725 4.048 -2.993 1.00 0.00 N ATOM 894 CA ILE A 62 4.502 4.890 -1.771 1.00 0.00 C ATOM 895 C ILE A 62 5.513 6.048 -1.693 1.00 0.00 C ATOM 896 O ILE A 62 5.155 7.148 -1.319 1.00 0.00 O ATOM 897 CB ILE A 62 4.662 3.935 -0.575 1.00 0.00 C ATOM 898 CG1 ILE A 62 3.601 2.832 -0.659 1.00 0.00 C ATOM 899 CG2 ILE A 62 4.475 4.698 0.744 1.00 0.00 C ATOM 900 CD1 ILE A 62 3.866 1.781 0.423 1.00 0.00 C ATOM 0 H ILE A 62 5.008 3.085 -2.811 1.00 0.00 H new ATOM 0 HA ILE A 62 3.516 5.355 -1.786 1.00 0.00 H new ATOM 0 HB ILE A 62 5.662 3.502 -0.605 1.00 0.00 H new ATOM 0 HG12 ILE A 62 2.607 3.259 -0.529 1.00 0.00 H new ATOM 0 HG13 ILE A 62 3.622 2.367 -1.645 1.00 0.00 H new ATOM 0 HG21 ILE A 62 4.591 4.010 1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 62 5.223 5.488 0.817 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.478 5.139 0.771 1.00 0.00 H new ATOM 0 HD11 ILE A 62 3.111 0.997 0.362 1.00 0.00 H new ATOM 0 HD12 ILE A 62 4.854 1.345 0.273 1.00 0.00 H new ATOM 0 HD13 ILE A 62 3.822 2.251 1.405 1.00 0.00 H new ATOM 912 N LEU A 63 6.764 5.822 -2.030 1.00 0.00 N ATOM 913 CA LEU A 63 7.765 6.940 -1.951 1.00 0.00 C ATOM 914 C LEU A 63 7.356 8.103 -2.864 1.00 0.00 C ATOM 915 O LEU A 63 7.305 9.243 -2.445 1.00 0.00 O ATOM 916 CB LEU A 63 9.093 6.338 -2.418 1.00 0.00 C ATOM 917 CG LEU A 63 9.606 5.352 -1.368 1.00 0.00 C ATOM 918 CD1 LEU A 63 10.791 4.569 -1.938 1.00 0.00 C ATOM 919 CD2 LEU A 63 10.060 6.127 -0.129 1.00 0.00 C ATOM 0 H LEU A 63 7.132 4.927 -2.352 1.00 0.00 H new ATOM 0 HA LEU A 63 7.834 7.342 -0.940 1.00 0.00 H new ATOM 0 HB2 LEU A 63 8.958 5.830 -3.373 1.00 0.00 H new ATOM 0 HB3 LEU A 63 9.826 7.129 -2.578 1.00 0.00 H new ATOM 0 HG LEU A 63 8.809 4.659 -1.098 1.00 0.00 H new ATOM 0 HD11 LEU A 63 11.157 3.866 -1.189 1.00 0.00 H new ATOM 0 HD12 LEU A 63 10.472 4.021 -2.825 1.00 0.00 H new ATOM 0 HD13 LEU A 63 11.589 5.261 -2.206 1.00 0.00 H new ATOM 0 HD21 LEU A 63 10.427 5.428 0.623 1.00 0.00 H new ATOM 0 HD22 LEU A 63 10.858 6.817 -0.403 1.00 0.00 H new ATOM 0 HD23 LEU A 63 9.219 6.689 0.277 1.00 0.00 H new ATOM 931 N ASP A 64 7.073 7.819 -4.109 1.00 0.00 N ATOM 932 CA ASP A 64 6.674 8.904 -5.064 1.00 0.00 C ATOM 933 C ASP A 64 5.406 9.614 -4.576 1.00 0.00 C ATOM 934 O ASP A 64 5.269 10.816 -4.700 1.00 0.00 O ATOM 935 CB ASP A 64 6.417 8.191 -6.395 1.00 0.00 C ATOM 936 CG ASP A 64 7.750 7.758 -7.010 1.00 0.00 C ATOM 937 OD1 ASP A 64 8.723 8.472 -6.829 1.00 0.00 O ATOM 938 OD2 ASP A 64 7.774 6.725 -7.660 1.00 0.00 O ATOM 0 H ASP A 64 7.100 6.881 -4.509 1.00 0.00 H new ATOM 0 HA ASP A 64 7.444 9.671 -5.155 1.00 0.00 H new ATOM 0 HB2 ASP A 64 5.779 7.322 -6.236 1.00 0.00 H new ATOM 0 HB3 ASP A 64 5.888 8.855 -7.079 1.00 0.00 H new ATOM 943 N HIS A 65 4.479 8.870 -4.039 1.00 0.00 N ATOM 944 CA HIS A 65 3.199 9.475 -3.548 1.00 0.00 C ATOM 945 C HIS A 65 3.484 10.515 -2.453 1.00 0.00 C ATOM 946 O HIS A 65 2.854 11.551 -2.394 1.00 0.00 O ATOM 947 CB HIS A 65 2.402 8.293 -2.979 1.00 0.00 C ATOM 948 CG HIS A 65 1.077 8.768 -2.445 1.00 0.00 C ATOM 949 ND1 HIS A 65 0.041 9.155 -3.281 1.00 0.00 N ATOM 950 CD2 HIS A 65 0.604 8.921 -1.166 1.00 0.00 C ATOM 951 CE1 HIS A 65 -0.994 9.517 -2.502 1.00 0.00 C ATOM 952 NE2 HIS A 65 -0.704 9.395 -1.204 1.00 0.00 N ATOM 0 H HIS A 65 4.550 7.860 -3.916 1.00 0.00 H new ATOM 0 HA HIS A 65 2.655 9.994 -4.337 1.00 0.00 H new ATOM 0 HB2 HIS A 65 2.242 7.545 -3.756 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.971 7.810 -2.184 1.00 0.00 H new ATOM 0 HD2 HIS A 65 1.162 8.706 -0.267 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.944 9.864 -2.880 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.311 9.604 -0.411 1.00 0.00 H new ATOM 960 N ARG A 66 4.413 10.232 -1.581 1.00 0.00 N ATOM 961 CA ARG A 66 4.743 11.187 -0.474 1.00 0.00 C ATOM 962 C ARG A 66 5.435 12.444 -0.990 1.00 0.00 C ATOM 963 O ARG A 66 5.241 13.525 -0.463 1.00 0.00 O ATOM 964 CB ARG A 66 5.700 10.432 0.445 1.00 0.00 C ATOM 965 CG ARG A 66 4.902 9.611 1.448 1.00 0.00 C ATOM 966 CD ARG A 66 5.866 8.960 2.443 1.00 0.00 C ATOM 967 NE ARG A 66 4.997 8.275 3.441 1.00 0.00 N ATOM 968 CZ ARG A 66 5.495 7.906 4.589 1.00 0.00 C ATOM 969 NH1 ARG A 66 6.444 7.013 4.631 1.00 0.00 N ATOM 970 NH2 ARG A 66 5.047 8.433 5.695 1.00 0.00 N ATOM 0 H ARG A 66 4.964 9.374 -1.585 1.00 0.00 H new ATOM 0 HA ARG A 66 3.832 11.512 0.029 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.346 9.780 -0.143 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.348 11.135 0.969 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.192 10.248 1.975 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.322 8.846 0.931 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.527 8.251 1.944 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.501 9.706 2.921 1.00 0.00 H new ATOM 0 HE ARG A 66 4.016 8.095 3.227 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.797 6.603 3.766 1.00 0.00 H new ATOM 0 HH12 ARG A 66 6.833 6.724 5.528 1.00 0.00 H new ATOM 0 HH21 ARG A 66 4.307 9.134 5.663 1.00 0.00 H new ATOM 0 HH22 ARG A 66 5.437 8.144 6.592 1.00 0.00 H new ATOM 984 N GLN A 67 6.280 12.305 -1.972 1.00 0.00 N ATOM 985 CA GLN A 67 7.040 13.485 -2.477 1.00 0.00 C ATOM 986 C GLN A 67 6.107 14.588 -2.991 1.00 0.00 C ATOM 987 O GLN A 67 6.365 15.758 -2.775 1.00 0.00 O ATOM 988 CB GLN A 67 7.912 12.945 -3.615 1.00 0.00 C ATOM 989 CG GLN A 67 9.011 12.052 -3.035 1.00 0.00 C ATOM 990 CD GLN A 67 9.733 11.320 -4.171 1.00 0.00 C ATOM 991 OE1 GLN A 67 9.186 11.145 -5.241 1.00 0.00 O ATOM 992 NE2 GLN A 67 10.949 10.884 -3.980 1.00 0.00 N ATOM 0 H GLN A 67 6.479 11.425 -2.448 1.00 0.00 H new ATOM 0 HA GLN A 67 7.630 13.941 -1.682 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.301 12.378 -4.318 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.355 13.771 -4.171 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.721 12.654 -2.468 1.00 0.00 H new ATOM 0 HG3 GLN A 67 8.579 11.331 -2.341 1.00 0.00 H new ATOM 0 HE21 GLN A 67 11.408 11.031 -3.081 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.440 10.396 -4.730 1.00 0.00 H new ATOM 1001 N LEU A 68 5.039 14.244 -3.668 1.00 0.00 N ATOM 1002 CA LEU A 68 4.121 15.311 -4.184 1.00 0.00 C ATOM 1003 C LEU A 68 3.371 15.984 -3.023 1.00 0.00 C ATOM 1004 O LEU A 68 2.982 17.134 -3.115 1.00 0.00 O ATOM 1005 CB LEU A 68 3.149 14.610 -5.150 1.00 0.00 C ATOM 1006 CG LEU A 68 2.252 13.618 -4.393 1.00 0.00 C ATOM 1007 CD1 LEU A 68 0.819 14.156 -4.334 1.00 0.00 C ATOM 1008 CD2 LEU A 68 2.254 12.266 -5.112 1.00 0.00 C ATOM 0 H LEU A 68 4.764 13.286 -3.884 1.00 0.00 H new ATOM 0 HA LEU A 68 4.670 16.101 -4.695 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.532 15.353 -5.656 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.711 14.084 -5.921 1.00 0.00 H new ATOM 0 HG LEU A 68 2.636 13.493 -3.381 1.00 0.00 H new ATOM 0 HD11 LEU A 68 0.187 13.449 -3.796 1.00 0.00 H new ATOM 0 HD12 LEU A 68 0.812 15.116 -3.817 1.00 0.00 H new ATOM 0 HD13 LEU A 68 0.437 14.287 -5.347 1.00 0.00 H new ATOM 0 HD21 LEU A 68 1.617 11.566 -4.572 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.876 12.393 -6.126 1.00 0.00 H new ATOM 0 HD23 LEU A 68 3.271 11.876 -5.150 1.00 0.00 H new