USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=19 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 32 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= -0.742 USER MOD Single : A 8 CYS SG : rot -17:sc= 0 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 71:sc= 0.352 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot 148:sc= 0.797 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 114:sc= 1.5 USER MOD Single : A 29 GLN : amide:sc= -0.237 K(o=-0.24,f=-2.8!) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.0258 X(o=-0.026,f=-0.017) USER MOD Single : A 39 HIS :FLIP no HD1:sc= -1.53 F(o=-3.1,f=-1.5) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 154:sc= -0.374 (180deg=-1.87!) USER MOD Single : A 47 SER OG : rot -73:sc= 1.24 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.35 K(o=-0.35,f=-1.5!) USER MOD Single : A 56 HIS : no HE2:sc= -5.51! C(o=-5.5!,f=-9!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 HIS : no HD1:sc= 0 X(o=0,f=-0.0041) USER MOD Single : A 67 GLN : amide:sc=-0.000553 K(o=-0.00055,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 8 -8.048 8.628 -2.301 1.00 0.00 N ATOM 42 CA CYS A 8 -6.664 8.095 -2.107 1.00 0.00 C ATOM 43 C CYS A 8 -6.695 6.600 -1.753 1.00 0.00 C ATOM 44 O CYS A 8 -5.751 6.071 -1.197 1.00 0.00 O ATOM 45 CB CYS A 8 -6.065 8.926 -0.958 1.00 0.00 C ATOM 46 SG CYS A 8 -7.010 8.683 0.574 1.00 0.00 S ATOM 0 HA CYS A 8 -6.067 8.177 -3.015 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.026 8.639 -0.799 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.066 9.982 -1.228 1.00 0.00 H new ATOM 0 HG CYS A 8 -8.168 8.165 0.292 1.00 0.00 H new ATOM 52 N SER A 9 -7.784 5.925 -2.038 1.00 0.00 N ATOM 53 CA SER A 9 -7.889 4.475 -1.681 1.00 0.00 C ATOM 54 C SER A 9 -6.801 3.647 -2.376 1.00 0.00 C ATOM 55 O SER A 9 -6.126 4.104 -3.278 1.00 0.00 O ATOM 56 CB SER A 9 -9.273 4.040 -2.166 1.00 0.00 C ATOM 57 OG SER A 9 -9.311 4.094 -3.585 1.00 0.00 O ATOM 0 H SER A 9 -8.604 6.316 -2.502 1.00 0.00 H new ATOM 0 HA SER A 9 -7.756 4.322 -0.610 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.490 3.028 -1.823 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.040 4.690 -1.745 1.00 0.00 H new ATOM 0 HG SER A 9 -10.196 3.814 -3.899 1.00 0.00 H new ATOM 63 N ILE A 10 -6.625 2.429 -1.932 1.00 0.00 N ATOM 64 CA ILE A 10 -5.579 1.534 -2.519 1.00 0.00 C ATOM 65 C ILE A 10 -5.949 1.136 -3.952 1.00 0.00 C ATOM 66 O ILE A 10 -5.089 0.965 -4.786 1.00 0.00 O ATOM 67 CB ILE A 10 -5.548 0.301 -1.602 1.00 0.00 C ATOM 68 CG1 ILE A 10 -5.104 0.729 -0.203 1.00 0.00 C ATOM 69 CG2 ILE A 10 -4.559 -0.740 -2.140 1.00 0.00 C ATOM 70 CD1 ILE A 10 -5.338 -0.418 0.782 1.00 0.00 C ATOM 0 H ILE A 10 -7.168 2.010 -1.177 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.607 2.024 -2.576 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.545 -0.138 -1.567 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.049 1.004 -0.213 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.660 1.612 0.112 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.548 -1.607 -1.480 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.864 -1.049 -3.140 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.561 -0.305 -2.183 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.021 -0.112 1.779 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.398 -0.672 0.800 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.762 -1.289 0.470 1.00 0.00 H new ATOM 82 N VAL A 11 -7.214 0.958 -4.234 1.00 0.00 N ATOM 83 CA VAL A 11 -7.634 0.536 -5.614 1.00 0.00 C ATOM 84 C VAL A 11 -7.033 1.464 -6.692 1.00 0.00 C ATOM 85 O VAL A 11 -6.378 1.008 -7.611 1.00 0.00 O ATOM 86 CB VAL A 11 -9.167 0.642 -5.611 1.00 0.00 C ATOM 87 CG1 VAL A 11 -9.722 0.232 -6.980 1.00 0.00 C ATOM 88 CG2 VAL A 11 -9.750 -0.274 -4.522 1.00 0.00 C ATOM 0 H VAL A 11 -7.978 1.086 -3.571 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.286 -0.470 -5.849 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.451 1.674 -5.404 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -10.809 0.310 -6.970 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.318 0.891 -7.749 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.434 -0.797 -7.196 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.837 -0.195 -4.524 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.461 -1.306 -4.721 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.366 0.029 -3.548 1.00 0.00 H new ATOM 98 N SER A 12 -7.271 2.748 -6.597 1.00 0.00 N ATOM 99 CA SER A 12 -6.737 3.697 -7.631 1.00 0.00 C ATOM 100 C SER A 12 -5.203 3.647 -7.701 1.00 0.00 C ATOM 101 O SER A 12 -4.625 3.707 -8.771 1.00 0.00 O ATOM 102 CB SER A 12 -7.201 5.083 -7.180 1.00 0.00 C ATOM 103 OG SER A 12 -8.611 5.177 -7.331 1.00 0.00 O ATOM 0 H SER A 12 -7.812 3.184 -5.850 1.00 0.00 H new ATOM 0 HA SER A 12 -7.098 3.440 -8.627 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.923 5.252 -6.140 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.708 5.855 -7.771 1.00 0.00 H new ATOM 0 HG SER A 12 -8.913 6.063 -7.041 1.00 0.00 H new ATOM 109 N PHE A 13 -4.545 3.551 -6.576 1.00 0.00 N ATOM 110 CA PHE A 13 -3.044 3.511 -6.579 1.00 0.00 C ATOM 111 C PHE A 13 -2.535 2.305 -7.383 1.00 0.00 C ATOM 112 O PHE A 13 -1.570 2.407 -8.116 1.00 0.00 O ATOM 113 CB PHE A 13 -2.655 3.393 -5.098 1.00 0.00 C ATOM 114 CG PHE A 13 -1.153 3.286 -4.947 1.00 0.00 C ATOM 115 CD1 PHE A 13 -0.323 4.373 -5.255 1.00 0.00 C ATOM 116 CD2 PHE A 13 -0.594 2.091 -4.483 1.00 0.00 C ATOM 117 CE1 PHE A 13 1.064 4.261 -5.096 1.00 0.00 C ATOM 118 CE2 PHE A 13 0.792 1.979 -4.326 1.00 0.00 C ATOM 119 CZ PHE A 13 1.621 3.064 -4.632 1.00 0.00 C ATOM 0 H PHE A 13 -4.977 3.498 -5.654 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.606 4.393 -7.047 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.020 4.262 -4.551 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.133 2.517 -4.660 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.753 5.296 -5.615 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.233 1.253 -4.245 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.704 5.099 -5.332 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.222 1.055 -3.969 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.691 2.978 -4.510 1.00 0.00 H new ATOM 129 N LEU A 14 -3.173 1.172 -7.251 1.00 0.00 N ATOM 130 CA LEU A 14 -2.727 -0.043 -8.003 1.00 0.00 C ATOM 131 C LEU A 14 -2.841 0.195 -9.512 1.00 0.00 C ATOM 132 O LEU A 14 -1.981 -0.198 -10.278 1.00 0.00 O ATOM 133 CB LEU A 14 -3.676 -1.161 -7.560 1.00 0.00 C ATOM 134 CG LEU A 14 -3.392 -1.524 -6.100 1.00 0.00 C ATOM 135 CD1 LEU A 14 -4.485 -2.462 -5.585 1.00 0.00 C ATOM 136 CD2 LEU A 14 -2.034 -2.225 -6.003 1.00 0.00 C ATOM 0 H LEU A 14 -3.987 1.033 -6.653 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.685 -0.292 -7.800 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.711 -0.839 -7.671 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.545 -2.037 -8.196 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.378 -0.616 -5.497 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.283 -2.720 -4.546 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.453 -1.965 -5.654 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.499 -3.370 -6.188 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.831 -2.484 -4.964 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.049 -3.133 -6.606 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.253 -1.558 -6.370 1.00 0.00 H new ATOM 148 N ALA A 15 -3.894 0.847 -9.939 1.00 0.00 N ATOM 149 CA ALA A 15 -4.066 1.127 -11.401 1.00 0.00 C ATOM 150 C ALA A 15 -2.902 1.988 -11.900 1.00 0.00 C ATOM 151 O ALA A 15 -2.382 1.789 -12.982 1.00 0.00 O ATOM 152 CB ALA A 15 -5.390 1.887 -11.515 1.00 0.00 C ATOM 0 H ALA A 15 -4.642 1.198 -9.340 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.076 0.217 -12.001 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.583 2.127 -12.561 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.200 1.267 -11.129 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.331 2.809 -10.936 1.00 0.00 H new ATOM 158 N ARG A 16 -2.508 2.950 -11.111 1.00 0.00 N ATOM 159 CA ARG A 16 -1.387 3.857 -11.514 1.00 0.00 C ATOM 160 C ARG A 16 -0.111 3.049 -11.739 1.00 0.00 C ATOM 161 O ARG A 16 0.732 3.413 -12.539 1.00 0.00 O ATOM 162 CB ARG A 16 -1.208 4.812 -10.334 1.00 0.00 C ATOM 163 CG ARG A 16 -2.012 6.091 -10.582 1.00 0.00 C ATOM 164 CD ARG A 16 -3.493 5.835 -10.293 1.00 0.00 C ATOM 165 NE ARG A 16 -4.198 7.054 -10.784 1.00 0.00 N ATOM 166 CZ ARG A 16 -5.490 7.031 -10.966 1.00 0.00 C ATOM 167 NH1 ARG A 16 -6.036 6.066 -11.655 1.00 0.00 N ATOM 168 NH2 ARG A 16 -6.236 7.974 -10.460 1.00 0.00 N ATOM 0 H ARG A 16 -2.915 3.151 -10.198 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.599 4.387 -12.443 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.541 4.334 -9.413 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.153 5.053 -10.205 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.641 6.894 -9.945 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.884 6.418 -11.614 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.847 4.941 -10.806 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.666 5.681 -9.228 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.671 7.905 -10.977 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.453 5.329 -12.052 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.046 6.049 -11.797 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.809 8.729 -9.923 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.246 7.957 -10.602 1.00 0.00 H new ATOM 182 N LEU A 17 0.028 1.947 -11.055 1.00 0.00 N ATOM 183 CA LEU A 17 1.235 1.092 -11.235 1.00 0.00 C ATOM 184 C LEU A 17 0.945 -0.002 -12.280 1.00 0.00 C ATOM 185 O LEU A 17 1.693 -0.951 -12.419 1.00 0.00 O ATOM 186 CB LEU A 17 1.470 0.478 -9.851 1.00 0.00 C ATOM 187 CG LEU A 17 2.848 -0.187 -9.790 1.00 0.00 C ATOM 188 CD1 LEU A 17 3.937 0.886 -9.801 1.00 0.00 C ATOM 189 CD2 LEU A 17 2.952 -1.004 -8.502 1.00 0.00 C ATOM 0 H LEU A 17 -0.648 1.600 -10.374 1.00 0.00 H new ATOM 0 HA LEU A 17 2.104 1.645 -11.591 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.398 1.251 -9.086 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.694 -0.257 -9.636 1.00 0.00 H new ATOM 0 HG LEU A 17 2.978 -0.840 -10.653 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.917 0.410 -9.757 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.859 1.474 -10.716 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.812 1.540 -8.938 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.931 -1.481 -8.452 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.824 -0.346 -7.642 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.175 -1.769 -8.492 1.00 0.00 H new ATOM 201 N GLY A 18 -0.141 0.121 -13.017 1.00 0.00 N ATOM 202 CA GLY A 18 -0.476 -0.910 -14.043 1.00 0.00 C ATOM 203 C GLY A 18 -0.710 -2.253 -13.347 1.00 0.00 C ATOM 204 O GLY A 18 -0.484 -3.304 -13.918 1.00 0.00 O ATOM 0 H GLY A 18 -0.805 0.892 -12.947 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.367 -0.613 -14.597 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.335 -0.998 -14.766 1.00 0.00 H new ATOM 208 N CYS A 19 -1.142 -2.223 -12.110 1.00 0.00 N ATOM 209 CA CYS A 19 -1.370 -3.496 -11.363 1.00 0.00 C ATOM 210 C CYS A 19 -2.806 -3.574 -10.841 1.00 0.00 C ATOM 211 O CYS A 19 -3.337 -2.610 -10.324 1.00 0.00 O ATOM 212 CB CYS A 19 -0.384 -3.430 -10.199 1.00 0.00 C ATOM 213 SG CYS A 19 1.282 -3.810 -10.797 1.00 0.00 S ATOM 0 H CYS A 19 -1.346 -1.372 -11.587 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.224 -4.375 -11.991 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.403 -2.438 -9.748 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.674 -4.138 -9.423 1.00 0.00 H new ATOM 0 HG CYS A 19 1.717 -2.824 -11.524 1.00 0.00 H new ATOM 219 N SER A 20 -3.435 -4.717 -10.966 1.00 0.00 N ATOM 220 CA SER A 20 -4.834 -4.867 -10.467 1.00 0.00 C ATOM 221 C SER A 20 -5.120 -6.331 -10.098 1.00 0.00 C ATOM 222 O SER A 20 -6.261 -6.751 -10.057 1.00 0.00 O ATOM 223 CB SER A 20 -5.718 -4.429 -11.633 1.00 0.00 C ATOM 224 OG SER A 20 -6.957 -3.950 -11.127 1.00 0.00 O ATOM 0 H SER A 20 -3.037 -5.553 -11.393 1.00 0.00 H new ATOM 0 HA SER A 20 -5.014 -4.275 -9.570 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.221 -3.648 -12.209 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.888 -5.266 -12.311 1.00 0.00 H new ATOM 0 HG SER A 20 -7.527 -3.666 -11.872 1.00 0.00 H new ATOM 230 N SER A 21 -4.095 -7.110 -9.837 1.00 0.00 N ATOM 231 CA SER A 21 -4.313 -8.545 -9.480 1.00 0.00 C ATOM 232 C SER A 21 -4.248 -8.752 -7.961 1.00 0.00 C ATOM 233 O SER A 21 -4.750 -9.733 -7.447 1.00 0.00 O ATOM 234 CB SER A 21 -3.179 -9.302 -10.170 1.00 0.00 C ATOM 235 OG SER A 21 -3.127 -8.925 -11.540 1.00 0.00 O ATOM 0 H SER A 21 -3.120 -6.812 -9.856 1.00 0.00 H new ATOM 0 HA SER A 21 -5.296 -8.893 -9.797 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.229 -9.080 -9.684 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.338 -10.377 -10.083 1.00 0.00 H new ATOM 0 HG SER A 21 -2.399 -9.408 -11.985 1.00 0.00 H new ATOM 241 N CYS A 22 -3.641 -7.840 -7.241 1.00 0.00 N ATOM 242 CA CYS A 22 -3.552 -7.993 -5.755 1.00 0.00 C ATOM 243 C CYS A 22 -4.695 -7.240 -5.054 1.00 0.00 C ATOM 244 O CYS A 22 -4.742 -7.172 -3.840 1.00 0.00 O ATOM 245 CB CYS A 22 -2.202 -7.380 -5.374 1.00 0.00 C ATOM 246 SG CYS A 22 -0.866 -8.331 -6.141 1.00 0.00 S ATOM 0 H CYS A 22 -3.204 -6.998 -7.617 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.635 -9.037 -5.452 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.157 -6.341 -5.702 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.085 -7.378 -4.290 1.00 0.00 H new ATOM 0 HG CYS A 22 0.130 -7.540 -6.412 1.00 0.00 H new ATOM 252 N LEU A 23 -5.598 -6.655 -5.806 1.00 0.00 N ATOM 253 CA LEU A 23 -6.714 -5.884 -5.174 1.00 0.00 C ATOM 254 C LEU A 23 -7.543 -6.799 -4.265 1.00 0.00 C ATOM 255 O LEU A 23 -7.939 -6.406 -3.189 1.00 0.00 O ATOM 256 CB LEU A 23 -7.557 -5.365 -6.347 1.00 0.00 C ATOM 257 CG LEU A 23 -8.743 -4.551 -5.819 1.00 0.00 C ATOM 258 CD1 LEU A 23 -8.233 -3.317 -5.057 1.00 0.00 C ATOM 259 CD2 LEU A 23 -9.609 -4.104 -7.001 1.00 0.00 C ATOM 0 H LEU A 23 -5.610 -6.678 -6.826 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.351 -5.068 -4.548 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.943 -4.746 -7.001 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.917 -6.202 -6.945 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.334 -5.167 -5.141 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.081 -2.743 -4.685 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.615 -3.637 -4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.640 -2.695 -5.727 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.455 -3.524 -6.633 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.014 -3.489 -7.676 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.975 -4.980 -7.536 1.00 0.00 H new ATOM 271 N ASP A 24 -7.817 -8.006 -4.690 1.00 0.00 N ATOM 272 CA ASP A 24 -8.637 -8.942 -3.847 1.00 0.00 C ATOM 273 C ASP A 24 -8.031 -9.112 -2.443 1.00 0.00 C ATOM 274 O ASP A 24 -8.751 -9.229 -1.469 1.00 0.00 O ATOM 275 CB ASP A 24 -8.608 -10.281 -4.599 1.00 0.00 C ATOM 276 CG ASP A 24 -9.536 -11.299 -3.918 1.00 0.00 C ATOM 277 OD1 ASP A 24 -9.852 -11.113 -2.753 1.00 0.00 O ATOM 278 OD2 ASP A 24 -9.911 -12.255 -4.577 1.00 0.00 O ATOM 0 H ASP A 24 -7.510 -8.388 -5.584 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.648 -8.563 -3.701 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.919 -10.131 -5.633 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.590 -10.669 -4.625 1.00 0.00 H new ATOM 283 N TYR A 25 -6.727 -9.156 -2.329 1.00 0.00 N ATOM 284 CA TYR A 25 -6.102 -9.352 -0.981 1.00 0.00 C ATOM 285 C TYR A 25 -6.428 -8.189 -0.028 1.00 0.00 C ATOM 286 O TYR A 25 -6.748 -8.408 1.125 1.00 0.00 O ATOM 287 CB TYR A 25 -4.596 -9.440 -1.239 1.00 0.00 C ATOM 288 CG TYR A 25 -4.279 -10.796 -1.826 1.00 0.00 C ATOM 289 CD1 TYR A 25 -4.271 -11.928 -1.001 1.00 0.00 C ATOM 290 CD2 TYR A 25 -3.999 -10.925 -3.191 1.00 0.00 C ATOM 291 CE1 TYR A 25 -3.986 -13.187 -1.542 1.00 0.00 C ATOM 292 CE2 TYR A 25 -3.713 -12.185 -3.733 1.00 0.00 C ATOM 293 CZ TYR A 25 -3.706 -13.317 -2.908 1.00 0.00 C ATOM 294 OH TYR A 25 -3.428 -14.558 -3.442 1.00 0.00 O ATOM 0 H TYR A 25 -6.070 -9.066 -3.104 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.486 -10.249 -0.496 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.284 -8.651 -1.923 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.045 -9.293 -0.310 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.485 -11.829 0.053 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.003 -10.052 -3.827 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -3.982 -14.059 -0.905 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.498 -12.283 -4.787 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.258 -14.470 -4.403 1.00 0.00 H new ATOM 304 N PHE A 26 -6.345 -6.962 -0.486 1.00 0.00 N ATOM 305 CA PHE A 26 -6.646 -5.804 0.422 1.00 0.00 C ATOM 306 C PHE A 26 -8.140 -5.739 0.763 1.00 0.00 C ATOM 307 O PHE A 26 -8.512 -5.499 1.890 1.00 0.00 O ATOM 308 CB PHE A 26 -6.240 -4.554 -0.359 1.00 0.00 C ATOM 309 CG PHE A 26 -4.736 -4.467 -0.456 1.00 0.00 C ATOM 310 CD1 PHE A 26 -4.009 -3.813 0.546 1.00 0.00 C ATOM 311 CD2 PHE A 26 -4.071 -5.027 -1.552 1.00 0.00 C ATOM 312 CE1 PHE A 26 -2.615 -3.720 0.452 1.00 0.00 C ATOM 313 CE2 PHE A 26 -2.676 -4.936 -1.645 1.00 0.00 C ATOM 314 CZ PHE A 26 -1.949 -4.282 -0.643 1.00 0.00 C ATOM 0 H PHE A 26 -6.085 -6.712 -1.440 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.109 -5.898 1.366 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.675 -4.583 -1.358 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.632 -3.665 0.134 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.523 -3.380 1.391 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.633 -5.529 -2.326 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.054 -3.215 1.224 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.162 -5.370 -2.489 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.874 -4.211 -0.715 1.00 0.00 H new ATOM 324 N THR A 27 -8.990 -5.953 -0.202 1.00 0.00 N ATOM 325 CA THR A 27 -10.457 -5.896 0.079 1.00 0.00 C ATOM 326 C THR A 27 -10.850 -7.041 1.018 1.00 0.00 C ATOM 327 O THR A 27 -11.640 -6.864 1.926 1.00 0.00 O ATOM 328 CB THR A 27 -11.161 -5.993 -1.285 1.00 0.00 C ATOM 329 OG1 THR A 27 -12.563 -5.878 -1.100 1.00 0.00 O ATOM 330 CG2 THR A 27 -10.846 -7.325 -1.963 1.00 0.00 C ATOM 0 H THR A 27 -8.738 -6.164 -1.168 1.00 0.00 H new ATOM 0 HA THR A 27 -10.748 -4.973 0.581 1.00 0.00 H new ATOM 0 HB THR A 27 -10.801 -5.185 -1.922 1.00 0.00 H new ATOM 0 HG1 THR A 27 -13.014 -5.938 -1.968 1.00 0.00 H new ATOM 0 HG21 THR A 27 -11.354 -7.372 -2.926 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.770 -7.410 -2.116 1.00 0.00 H new ATOM 0 HG23 THR A 27 -11.189 -8.145 -1.331 1.00 0.00 H new ATOM 338 N THR A 28 -10.289 -8.204 0.818 1.00 0.00 N ATOM 339 CA THR A 28 -10.608 -9.362 1.708 1.00 0.00 C ATOM 340 C THR A 28 -10.043 -9.141 3.121 1.00 0.00 C ATOM 341 O THR A 28 -10.450 -9.797 4.061 1.00 0.00 O ATOM 342 CB THR A 28 -9.947 -10.576 1.050 1.00 0.00 C ATOM 343 OG1 THR A 28 -10.393 -10.682 -0.294 1.00 0.00 O ATOM 344 CG2 THR A 28 -10.329 -11.845 1.816 1.00 0.00 C ATOM 0 H THR A 28 -9.621 -8.404 0.074 1.00 0.00 H new ATOM 0 HA THR A 28 -11.684 -9.495 1.821 1.00 0.00 H new ATOM 0 HB THR A 28 -8.864 -10.456 1.068 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.640 -10.525 -0.902 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.858 -12.709 1.347 1.00 0.00 H new ATOM 0 HG22 THR A 28 -9.990 -11.763 2.849 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.412 -11.968 1.799 1.00 0.00 H new ATOM 352 N GLN A 29 -9.096 -8.241 3.278 1.00 0.00 N ATOM 353 CA GLN A 29 -8.496 -8.008 4.631 1.00 0.00 C ATOM 354 C GLN A 29 -9.085 -6.760 5.317 1.00 0.00 C ATOM 355 O GLN A 29 -8.886 -6.555 6.500 1.00 0.00 O ATOM 356 CB GLN A 29 -7.007 -7.810 4.356 1.00 0.00 C ATOM 357 CG GLN A 29 -6.421 -9.096 3.760 1.00 0.00 C ATOM 358 CD GLN A 29 -5.808 -9.960 4.872 1.00 0.00 C ATOM 359 OE1 GLN A 29 -5.822 -9.586 6.030 1.00 0.00 O ATOM 360 NE2 GLN A 29 -5.260 -11.109 4.572 1.00 0.00 N ATOM 0 H GLN A 29 -8.716 -7.661 2.530 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.700 -8.839 5.307 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.861 -6.978 3.667 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.487 -7.554 5.279 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.201 -9.655 3.242 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.661 -8.849 3.019 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.244 -11.429 3.604 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.848 -11.685 5.306 1.00 0.00 H new ATOM 369 N GLY A 30 -9.806 -5.933 4.597 1.00 0.00 N ATOM 370 CA GLY A 30 -10.401 -4.708 5.227 1.00 0.00 C ATOM 371 C GLY A 30 -9.508 -3.473 4.995 1.00 0.00 C ATOM 372 O GLY A 30 -9.774 -2.409 5.522 1.00 0.00 O ATOM 0 H GLY A 30 -10.008 -6.051 3.604 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.392 -4.527 4.811 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.529 -4.872 6.297 1.00 0.00 H new ATOM 376 N LEU A 31 -8.470 -3.600 4.207 1.00 0.00 N ATOM 377 CA LEU A 31 -7.580 -2.430 3.934 1.00 0.00 C ATOM 378 C LEU A 31 -7.972 -1.785 2.605 1.00 0.00 C ATOM 379 O LEU A 31 -7.846 -2.385 1.554 1.00 0.00 O ATOM 380 CB LEU A 31 -6.168 -3.010 3.856 1.00 0.00 C ATOM 381 CG LEU A 31 -5.739 -3.491 5.245 1.00 0.00 C ATOM 382 CD1 LEU A 31 -5.923 -5.008 5.342 1.00 0.00 C ATOM 383 CD2 LEU A 31 -4.268 -3.142 5.481 1.00 0.00 C ATOM 0 H LEU A 31 -8.200 -4.466 3.740 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.655 -1.660 4.702 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.142 -3.838 3.148 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.472 -2.255 3.489 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.353 -3.000 6.000 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.617 -5.349 6.331 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.971 -5.258 5.180 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.311 -5.498 4.584 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.967 -3.486 6.470 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.653 -3.629 4.725 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.135 -2.062 5.416 1.00 0.00 H new ATOM 395 N THR A 32 -8.460 -0.571 2.648 1.00 0.00 N ATOM 396 CA THR A 32 -8.880 0.114 1.390 1.00 0.00 C ATOM 397 C THR A 32 -8.310 1.533 1.305 1.00 0.00 C ATOM 398 O THR A 32 -8.915 2.400 0.698 1.00 0.00 O ATOM 399 CB THR A 32 -10.407 0.165 1.459 1.00 0.00 C ATOM 400 OG1 THR A 32 -10.807 0.665 2.727 1.00 0.00 O ATOM 401 CG2 THR A 32 -10.980 -1.237 1.258 1.00 0.00 C ATOM 0 H THR A 32 -8.585 -0.025 3.501 1.00 0.00 H new ATOM 0 HA THR A 32 -8.515 -0.416 0.510 1.00 0.00 H new ATOM 0 HB THR A 32 -10.782 0.822 0.674 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.785 0.700 2.771 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.068 -1.196 1.308 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.676 -1.618 0.283 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.606 -1.899 2.039 1.00 0.00 H new ATOM 409 N THR A 33 -7.160 1.791 1.885 1.00 0.00 N ATOM 410 CA THR A 33 -6.583 3.171 1.799 1.00 0.00 C ATOM 411 C THR A 33 -5.065 3.149 1.977 1.00 0.00 C ATOM 412 O THR A 33 -4.503 2.242 2.565 1.00 0.00 O ATOM 413 CB THR A 33 -7.227 3.982 2.929 1.00 0.00 C ATOM 414 OG1 THR A 33 -8.545 3.510 3.180 1.00 0.00 O ATOM 415 CG2 THR A 33 -7.284 5.463 2.535 1.00 0.00 C ATOM 0 H THR A 33 -6.603 1.115 2.408 1.00 0.00 H new ATOM 0 HA THR A 33 -6.785 3.607 0.821 1.00 0.00 H new ATOM 0 HB THR A 33 -6.627 3.866 3.832 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.947 4.033 3.904 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.742 6.036 3.341 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.274 5.831 2.357 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.877 5.575 1.627 1.00 0.00 H new ATOM 423 N ILE A 34 -4.408 4.163 1.482 1.00 0.00 N ATOM 424 CA ILE A 34 -2.926 4.253 1.623 1.00 0.00 C ATOM 425 C ILE A 34 -2.576 4.524 3.086 1.00 0.00 C ATOM 426 O ILE A 34 -1.616 3.999 3.617 1.00 0.00 O ATOM 427 CB ILE A 34 -2.491 5.420 0.731 1.00 0.00 C ATOM 428 CG1 ILE A 34 -2.894 5.134 -0.718 1.00 0.00 C ATOM 429 CG2 ILE A 34 -0.971 5.584 0.806 1.00 0.00 C ATOM 430 CD1 ILE A 34 -2.689 6.392 -1.563 1.00 0.00 C ATOM 0 H ILE A 34 -4.839 4.940 0.981 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.422 3.332 1.329 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.975 6.334 1.074 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.297 4.314 -1.117 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.937 4.820 -0.761 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.663 6.415 0.171 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.677 5.786 1.836 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.489 4.668 0.465 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.976 6.188 -2.595 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.305 7.200 -1.168 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.640 6.686 -1.530 1.00 0.00 H new ATOM 442 N TYR A 35 -3.355 5.355 3.737 1.00 0.00 N ATOM 443 CA TYR A 35 -3.089 5.687 5.172 1.00 0.00 C ATOM 444 C TYR A 35 -3.006 4.410 6.016 1.00 0.00 C ATOM 445 O TYR A 35 -2.380 4.390 7.059 1.00 0.00 O ATOM 446 CB TYR A 35 -4.272 6.553 5.612 1.00 0.00 C ATOM 447 CG TYR A 35 -4.089 7.953 5.075 1.00 0.00 C ATOM 448 CD1 TYR A 35 -3.172 8.819 5.682 1.00 0.00 C ATOM 449 CD2 TYR A 35 -4.834 8.384 3.970 1.00 0.00 C ATOM 450 CE1 TYR A 35 -3.000 10.116 5.186 1.00 0.00 C ATOM 451 CE2 TYR A 35 -4.662 9.682 3.474 1.00 0.00 C ATOM 452 CZ TYR A 35 -3.745 10.549 4.083 1.00 0.00 C ATOM 453 OH TYR A 35 -3.576 11.829 3.595 1.00 0.00 O ATOM 0 H TYR A 35 -4.168 5.820 3.333 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.139 6.205 5.300 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -5.206 6.128 5.244 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -4.338 6.574 6.700 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.597 8.486 6.533 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.541 7.716 3.501 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.292 10.783 5.655 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.236 10.015 2.622 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.168 11.967 2.827 1.00 0.00 H new ATOM 463 N GLN A 36 -3.613 3.343 5.562 1.00 0.00 N ATOM 464 CA GLN A 36 -3.549 2.060 6.325 1.00 0.00 C ATOM 465 C GLN A 36 -2.130 1.487 6.254 1.00 0.00 C ATOM 466 O GLN A 36 -1.652 0.873 7.190 1.00 0.00 O ATOM 467 CB GLN A 36 -4.544 1.126 5.628 1.00 0.00 C ATOM 468 CG GLN A 36 -5.974 1.576 5.935 1.00 0.00 C ATOM 469 CD GLN A 36 -6.378 1.069 7.321 1.00 0.00 C ATOM 470 OE1 GLN A 36 -6.528 1.842 8.246 1.00 0.00 O ATOM 471 NE2 GLN A 36 -6.562 -0.212 7.505 1.00 0.00 N ATOM 0 H GLN A 36 -4.150 3.305 4.696 1.00 0.00 H new ATOM 0 HA GLN A 36 -3.793 2.190 7.379 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.373 1.134 4.552 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.394 0.101 5.967 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.041 2.663 5.899 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.659 1.190 5.180 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -6.436 -0.862 6.729 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.831 -0.562 8.425 1.00 0.00 H new ATOM 480 N ILE A 37 -1.463 1.668 5.140 1.00 0.00 N ATOM 481 CA ILE A 37 -0.080 1.118 4.993 1.00 0.00 C ATOM 482 C ILE A 37 0.963 2.236 4.810 1.00 0.00 C ATOM 483 O ILE A 37 2.013 2.012 4.237 1.00 0.00 O ATOM 484 CB ILE A 37 -0.132 0.224 3.750 1.00 0.00 C ATOM 485 CG1 ILE A 37 -0.531 1.054 2.526 1.00 0.00 C ATOM 486 CG2 ILE A 37 -1.163 -0.888 3.961 1.00 0.00 C ATOM 487 CD1 ILE A 37 -0.339 0.216 1.263 1.00 0.00 C ATOM 0 H ILE A 37 -1.817 2.172 4.327 1.00 0.00 H new ATOM 0 HA ILE A 37 0.222 0.570 5.886 1.00 0.00 H new ATOM 0 HB ILE A 37 0.853 -0.213 3.586 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.570 1.372 2.611 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.075 1.958 2.472 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.199 -1.523 3.076 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.880 -1.487 4.827 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.145 -0.446 4.131 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -0.622 0.804 0.390 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.707 -0.080 1.178 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.964 -0.675 1.319 1.00 0.00 H new ATOM 499 N GLU A 38 0.686 3.430 5.277 1.00 0.00 N ATOM 500 CA GLU A 38 1.670 4.551 5.109 1.00 0.00 C ATOM 501 C GLU A 38 3.009 4.235 5.781 1.00 0.00 C ATOM 502 O GLU A 38 4.057 4.539 5.241 1.00 0.00 O ATOM 503 CB GLU A 38 1.032 5.778 5.759 1.00 0.00 C ATOM 504 CG GLU A 38 0.219 6.545 4.713 1.00 0.00 C ATOM 505 CD GLU A 38 1.162 7.332 3.796 1.00 0.00 C ATOM 506 OE1 GLU A 38 2.230 7.710 4.255 1.00 0.00 O ATOM 507 OE2 GLU A 38 0.799 7.547 2.652 1.00 0.00 O ATOM 0 H GLU A 38 -0.174 3.678 5.765 1.00 0.00 H new ATOM 0 HA GLU A 38 1.885 4.714 4.053 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.388 5.472 6.583 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.804 6.423 6.180 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.380 5.850 4.124 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.475 7.226 5.206 1.00 0.00 H new ATOM 514 N HIS A 39 2.993 3.626 6.940 1.00 0.00 N ATOM 515 CA HIS A 39 4.287 3.295 7.619 1.00 0.00 C ATOM 516 C HIS A 39 4.617 1.798 7.485 1.00 0.00 C ATOM 517 O HIS A 39 5.662 1.354 7.923 1.00 0.00 O ATOM 518 CB HIS A 39 4.122 3.704 9.094 1.00 0.00 C ATOM 519 CG HIS A 39 2.886 3.088 9.694 1.00 0.00 C ATOM 520 ND1 HIS A 39 2.313 1.853 9.548 1.00 0.00 N flip ATOM 521 CD2 HIS A 39 2.074 3.780 10.579 1.00 0.00 C flip ATOM 522 CE1 HIS A 39 1.163 1.774 10.329 1.00 0.00 C flip ATOM 523 NE2 HIS A 39 1.066 2.962 10.930 1.00 0.00 N flip ATOM 0 H HIS A 39 2.151 3.345 7.442 1.00 0.00 H new ATOM 0 HA HIS A 39 5.118 3.830 7.160 1.00 0.00 H new ATOM 0 HB2 HIS A 39 4.999 3.392 9.661 1.00 0.00 H new ATOM 0 HB3 HIS A 39 4.064 4.790 9.169 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.224 4.792 10.924 1.00 0.00 H new ATOM 0 HE1 HIS A 39 0.493 0.932 10.427 1.00 0.00 H new ATOM 0 HE2 HIS A 39 0.319 3.218 11.576 1.00 0.00 H new ATOM 531 N TYR A 40 3.749 1.017 6.874 1.00 0.00 N ATOM 532 CA TYR A 40 4.043 -0.441 6.708 1.00 0.00 C ATOM 533 C TYR A 40 5.294 -0.617 5.840 1.00 0.00 C ATOM 534 O TYR A 40 5.508 0.116 4.892 1.00 0.00 O ATOM 535 CB TYR A 40 2.812 -1.038 6.018 1.00 0.00 C ATOM 536 CG TYR A 40 1.815 -1.496 7.063 1.00 0.00 C ATOM 537 CD1 TYR A 40 1.130 -0.557 7.840 1.00 0.00 C ATOM 538 CD2 TYR A 40 1.584 -2.865 7.256 1.00 0.00 C ATOM 539 CE1 TYR A 40 0.212 -0.982 8.809 1.00 0.00 C ATOM 540 CE2 TYR A 40 0.668 -3.290 8.226 1.00 0.00 C ATOM 541 CZ TYR A 40 -0.017 -2.348 9.003 1.00 0.00 C ATOM 542 OH TYR A 40 -0.919 -2.767 9.960 1.00 0.00 O ATOM 0 H TYR A 40 2.858 1.327 6.487 1.00 0.00 H new ATOM 0 HA TYR A 40 4.236 -0.935 7.660 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.354 -0.296 5.364 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.107 -1.878 5.389 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.309 0.498 7.693 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.112 -3.592 6.657 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.319 -0.255 9.406 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.490 -4.345 8.375 1.00 0.00 H new ATOM 0 HH TYR A 40 -0.960 -3.746 9.964 1.00 0.00 H new ATOM 552 N SER A 41 6.118 -1.580 6.159 1.00 0.00 N ATOM 553 CA SER A 41 7.361 -1.814 5.362 1.00 0.00 C ATOM 554 C SER A 41 7.145 -2.976 4.390 1.00 0.00 C ATOM 555 O SER A 41 6.095 -3.578 4.369 1.00 0.00 O ATOM 556 CB SER A 41 8.429 -2.171 6.395 1.00 0.00 C ATOM 557 OG SER A 41 8.822 -0.995 7.091 1.00 0.00 O ATOM 0 H SER A 41 5.983 -2.219 6.942 1.00 0.00 H new ATOM 0 HA SER A 41 7.645 -0.946 4.767 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.040 -2.910 7.096 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.291 -2.621 5.903 1.00 0.00 H new ATOM 0 HG SER A 41 9.506 -1.221 7.756 1.00 0.00 H new ATOM 563 N MET A 42 8.129 -3.285 3.583 1.00 0.00 N ATOM 564 CA MET A 42 7.977 -4.411 2.605 1.00 0.00 C ATOM 565 C MET A 42 7.701 -5.727 3.340 1.00 0.00 C ATOM 566 O MET A 42 6.889 -6.527 2.914 1.00 0.00 O ATOM 567 CB MET A 42 9.312 -4.490 1.864 1.00 0.00 C ATOM 568 CG MET A 42 9.468 -3.272 0.955 1.00 0.00 C ATOM 569 SD MET A 42 11.028 -3.401 0.048 1.00 0.00 S ATOM 570 CE MET A 42 10.556 -4.800 -0.999 1.00 0.00 C ATOM 0 H MET A 42 9.030 -2.808 3.557 1.00 0.00 H new ATOM 0 HA MET A 42 7.142 -4.244 1.925 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.134 -4.530 2.579 1.00 0.00 H new ATOM 0 HB3 MET A 42 9.358 -5.405 1.273 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.632 -3.214 0.258 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.453 -2.357 1.547 1.00 0.00 H new ATOM 0 HE1 MET A 42 11.135 -4.775 -1.922 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.754 -5.733 -0.471 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.494 -4.735 -1.236 1.00 0.00 H new ATOM 580 N ASP A 43 8.364 -5.947 4.446 1.00 0.00 N ATOM 581 CA ASP A 43 8.139 -7.205 5.228 1.00 0.00 C ATOM 582 C ASP A 43 6.720 -7.209 5.806 1.00 0.00 C ATOM 583 O ASP A 43 6.042 -8.218 5.820 1.00 0.00 O ATOM 584 CB ASP A 43 9.177 -7.167 6.352 1.00 0.00 C ATOM 585 CG ASP A 43 10.576 -7.375 5.766 1.00 0.00 C ATOM 586 OD1 ASP A 43 10.697 -8.162 4.842 1.00 0.00 O ATOM 587 OD2 ASP A 43 11.500 -6.743 6.251 1.00 0.00 O ATOM 0 H ASP A 43 9.054 -5.310 4.844 1.00 0.00 H new ATOM 0 HA ASP A 43 8.241 -8.101 4.615 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.129 -6.211 6.873 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.961 -7.942 7.087 1.00 0.00 H new ATOM 592 N ASP A 44 6.277 -6.073 6.271 1.00 0.00 N ATOM 593 CA ASP A 44 4.903 -5.966 6.851 1.00 0.00 C ATOM 594 C ASP A 44 3.851 -6.316 5.793 1.00 0.00 C ATOM 595 O ASP A 44 2.850 -6.943 6.082 1.00 0.00 O ATOM 596 CB ASP A 44 4.756 -4.503 7.275 1.00 0.00 C ATOM 597 CG ASP A 44 5.655 -4.212 8.482 1.00 0.00 C ATOM 598 OD1 ASP A 44 5.926 -5.133 9.236 1.00 0.00 O ATOM 599 OD2 ASP A 44 6.052 -3.068 8.634 1.00 0.00 O ATOM 0 H ASP A 44 6.812 -5.205 6.275 1.00 0.00 H new ATOM 0 HA ASP A 44 4.761 -6.651 7.687 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.023 -3.847 6.446 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.717 -4.292 7.526 1.00 0.00 H new ATOM 604 N LEU A 45 4.074 -5.905 4.573 1.00 0.00 N ATOM 605 CA LEU A 45 3.097 -6.198 3.480 1.00 0.00 C ATOM 606 C LEU A 45 2.999 -7.707 3.244 1.00 0.00 C ATOM 607 O LEU A 45 1.989 -8.204 2.785 1.00 0.00 O ATOM 608 CB LEU A 45 3.646 -5.489 2.238 1.00 0.00 C ATOM 609 CG LEU A 45 2.645 -5.616 1.086 1.00 0.00 C ATOM 610 CD1 LEU A 45 1.343 -4.897 1.451 1.00 0.00 C ATOM 611 CD2 LEU A 45 3.239 -4.976 -0.170 1.00 0.00 C ATOM 0 H LEU A 45 4.896 -5.375 4.283 1.00 0.00 H new ATOM 0 HA LEU A 45 2.094 -5.852 3.728 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.829 -4.437 2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.603 -5.926 1.951 1.00 0.00 H new ATOM 0 HG LEU A 45 2.437 -6.670 0.902 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.633 -4.990 0.629 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.919 -5.346 2.349 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.549 -3.843 1.635 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.530 -5.064 -0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.445 -3.923 0.021 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.166 -5.485 -0.434 1.00 0.00 H new ATOM 623 N ALA A 46 4.044 -8.443 3.551 1.00 0.00 N ATOM 624 CA ALA A 46 4.013 -9.929 3.338 1.00 0.00 C ATOM 625 C ALA A 46 2.817 -10.545 4.074 1.00 0.00 C ATOM 626 O ALA A 46 2.077 -11.329 3.511 1.00 0.00 O ATOM 627 CB ALA A 46 5.327 -10.445 3.932 1.00 0.00 C ATOM 0 H ALA A 46 4.915 -8.080 3.939 1.00 0.00 H new ATOM 0 HA ALA A 46 3.910 -10.191 2.285 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.379 -11.527 3.815 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.167 -9.983 3.413 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.371 -10.192 4.991 1.00 0.00 H new ATOM 633 N SER A 47 2.627 -10.205 5.330 1.00 0.00 N ATOM 634 CA SER A 47 1.477 -10.777 6.114 1.00 0.00 C ATOM 635 C SER A 47 0.163 -10.631 5.331 1.00 0.00 C ATOM 636 O SER A 47 -0.776 -11.377 5.530 1.00 0.00 O ATOM 637 CB SER A 47 1.426 -9.956 7.404 1.00 0.00 C ATOM 638 OG SER A 47 0.985 -8.638 7.107 1.00 0.00 O ATOM 0 H SER A 47 3.219 -9.555 5.848 1.00 0.00 H new ATOM 0 HA SER A 47 1.608 -11.841 6.311 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.751 -10.425 8.120 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.412 -9.926 7.868 1.00 0.00 H new ATOM 0 HG SER A 47 1.699 -8.150 6.645 1.00 0.00 H new ATOM 644 N LEU A 48 0.097 -9.671 4.440 1.00 0.00 N ATOM 645 CA LEU A 48 -1.148 -9.454 3.628 1.00 0.00 C ATOM 646 C LEU A 48 -1.329 -10.531 2.536 1.00 0.00 C ATOM 647 O LEU A 48 -2.202 -10.409 1.704 1.00 0.00 O ATOM 648 CB LEU A 48 -0.946 -8.088 2.978 1.00 0.00 C ATOM 649 CG LEU A 48 -2.307 -7.416 2.735 1.00 0.00 C ATOM 650 CD1 LEU A 48 -2.276 -5.979 3.265 1.00 0.00 C ATOM 651 CD2 LEU A 48 -2.614 -7.397 1.233 1.00 0.00 C ATOM 0 H LEU A 48 0.857 -9.022 4.237 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.039 -9.510 4.253 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.329 -7.458 3.619 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.413 -8.200 2.034 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.081 -7.979 3.257 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.242 -5.506 3.091 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.065 -5.990 4.334 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.499 -5.417 2.747 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.580 -6.920 1.065 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.838 -6.839 0.710 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.644 -8.419 0.855 1.00 0.00 H new ATOM 663 N LYS A 49 -0.509 -11.572 2.538 1.00 0.00 N ATOM 664 CA LYS A 49 -0.587 -12.697 1.527 1.00 0.00 C ATOM 665 C LYS A 49 0.037 -12.297 0.185 1.00 0.00 C ATOM 666 O LYS A 49 0.056 -13.085 -0.743 1.00 0.00 O ATOM 667 CB LYS A 49 -2.067 -13.086 1.329 1.00 0.00 C ATOM 668 CG LYS A 49 -2.752 -13.322 2.683 1.00 0.00 C ATOM 669 CD LYS A 49 -2.093 -14.494 3.417 1.00 0.00 C ATOM 670 CE LYS A 49 -2.219 -15.774 2.582 1.00 0.00 C ATOM 671 NZ LYS A 49 -2.174 -16.887 3.572 1.00 0.00 N ATOM 0 H LYS A 49 0.237 -11.691 3.224 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.021 -13.547 1.907 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.586 -12.296 0.786 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.133 -13.988 0.720 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -2.688 -12.421 3.292 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.811 -13.529 2.531 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.042 -14.273 3.602 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.565 -14.636 4.389 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.151 -15.786 2.017 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -1.407 -15.855 1.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -2.255 -17.797 3.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -1.273 -16.854 4.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -2.963 -16.787 4.242 1.00 0.00 H new ATOM 685 N ILE A 50 0.574 -11.106 0.070 1.00 0.00 N ATOM 686 CA ILE A 50 1.220 -10.698 -1.216 1.00 0.00 C ATOM 687 C ILE A 50 2.591 -11.386 -1.350 1.00 0.00 C ATOM 688 O ILE A 50 3.288 -11.552 -0.367 1.00 0.00 O ATOM 689 CB ILE A 50 1.377 -9.176 -1.118 1.00 0.00 C ATOM 690 CG1 ILE A 50 -0.008 -8.530 -1.042 1.00 0.00 C ATOM 691 CG2 ILE A 50 2.115 -8.642 -2.350 1.00 0.00 C ATOM 692 CD1 ILE A 50 0.128 -7.082 -0.570 1.00 0.00 C ATOM 0 H ILE A 50 0.593 -10.402 0.808 1.00 0.00 H new ATOM 0 HA ILE A 50 0.634 -10.983 -2.090 1.00 0.00 H new ATOM 0 HB ILE A 50 1.952 -8.933 -0.224 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.489 -8.561 -2.020 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.644 -9.089 -0.356 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.221 -7.560 -2.270 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.102 -9.100 -2.410 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.547 -8.886 -3.248 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -0.859 -6.623 -0.516 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.591 -7.063 0.416 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.749 -6.527 -1.273 1.00 0.00 H new ATOM 704 N PRO A 51 2.944 -11.740 -2.566 1.00 0.00 N ATOM 705 CA PRO A 51 4.276 -12.381 -2.758 1.00 0.00 C ATOM 706 C PRO A 51 5.343 -11.289 -2.883 1.00 0.00 C ATOM 707 O PRO A 51 5.022 -10.118 -2.961 1.00 0.00 O ATOM 708 CB PRO A 51 4.133 -13.170 -4.053 1.00 0.00 C ATOM 709 CG PRO A 51 3.044 -12.484 -4.803 1.00 0.00 C ATOM 710 CD PRO A 51 2.120 -11.876 -3.781 1.00 0.00 C ATOM 0 HA PRO A 51 4.576 -13.025 -1.931 1.00 0.00 H new ATOM 0 HB2 PRO A 51 5.064 -13.170 -4.620 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.881 -14.212 -3.855 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.453 -11.715 -5.459 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.507 -13.191 -5.436 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.743 -10.909 -4.114 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.253 -12.512 -3.603 1.00 0.00 H new ATOM 718 N GLU A 52 6.604 -11.647 -2.891 1.00 0.00 N ATOM 719 CA GLU A 52 7.686 -10.611 -2.989 1.00 0.00 C ATOM 720 C GLU A 52 7.622 -9.864 -4.325 1.00 0.00 C ATOM 721 O GLU A 52 8.045 -8.729 -4.424 1.00 0.00 O ATOM 722 CB GLU A 52 8.999 -11.393 -2.887 1.00 0.00 C ATOM 723 CG GLU A 52 9.170 -11.934 -1.463 1.00 0.00 C ATOM 724 CD GLU A 52 10.485 -12.722 -1.345 1.00 0.00 C ATOM 725 OE1 GLU A 52 11.107 -12.978 -2.366 1.00 0.00 O ATOM 726 OE2 GLU A 52 10.845 -13.065 -0.230 1.00 0.00 O ATOM 0 H GLU A 52 6.933 -12.611 -2.834 1.00 0.00 H new ATOM 0 HA GLU A 52 7.586 -9.858 -2.207 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.999 -12.216 -3.601 1.00 0.00 H new ATOM 0 HB3 GLU A 52 9.839 -10.747 -3.144 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.168 -11.109 -0.751 1.00 0.00 H new ATOM 0 HG3 GLU A 52 8.328 -12.578 -1.208 1.00 0.00 H new ATOM 733 N GLN A 53 7.109 -10.491 -5.349 1.00 0.00 N ATOM 734 CA GLN A 53 7.032 -9.818 -6.686 1.00 0.00 C ATOM 735 C GLN A 53 6.185 -8.539 -6.605 1.00 0.00 C ATOM 736 O GLN A 53 6.473 -7.551 -7.262 1.00 0.00 O ATOM 737 CB GLN A 53 6.379 -10.856 -7.616 1.00 0.00 C ATOM 738 CG GLN A 53 6.052 -10.217 -8.969 1.00 0.00 C ATOM 739 CD GLN A 53 6.299 -11.221 -10.094 1.00 0.00 C ATOM 740 OE1 GLN A 53 7.200 -12.032 -10.016 1.00 0.00 O ATOM 741 NE2 GLN A 53 5.527 -11.202 -11.143 1.00 0.00 N ATOM 0 H GLN A 53 6.739 -11.441 -5.321 1.00 0.00 H new ATOM 0 HA GLN A 53 8.013 -9.509 -7.047 1.00 0.00 H new ATOM 0 HB2 GLN A 53 7.051 -11.703 -7.758 1.00 0.00 H new ATOM 0 HB3 GLN A 53 5.469 -11.244 -7.159 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.012 -9.890 -8.984 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.668 -9.330 -9.120 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.771 -10.521 -11.207 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.679 -11.869 -11.900 1.00 0.00 H new ATOM 750 N PHE A 54 5.161 -8.543 -5.801 1.00 0.00 N ATOM 751 CA PHE A 54 4.306 -7.325 -5.675 1.00 0.00 C ATOM 752 C PHE A 54 4.691 -6.496 -4.440 1.00 0.00 C ATOM 753 O PHE A 54 4.200 -5.398 -4.262 1.00 0.00 O ATOM 754 CB PHE A 54 2.876 -7.850 -5.541 1.00 0.00 C ATOM 755 CG PHE A 54 2.315 -8.140 -6.914 1.00 0.00 C ATOM 756 CD1 PHE A 54 1.715 -7.114 -7.654 1.00 0.00 C ATOM 757 CD2 PHE A 54 2.390 -9.434 -7.444 1.00 0.00 C ATOM 758 CE1 PHE A 54 1.190 -7.380 -8.924 1.00 0.00 C ATOM 759 CE2 PHE A 54 1.864 -9.699 -8.715 1.00 0.00 C ATOM 760 CZ PHE A 54 1.264 -8.672 -9.454 1.00 0.00 C ATOM 0 H PHE A 54 4.876 -9.335 -5.225 1.00 0.00 H new ATOM 0 HA PHE A 54 4.425 -6.665 -6.535 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.865 -8.755 -4.933 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.254 -7.115 -5.030 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.657 -6.116 -7.245 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.852 -10.226 -6.874 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.728 -6.588 -9.494 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.921 -10.696 -9.125 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.858 -8.878 -10.434 1.00 0.00 H new ATOM 770 N ARG A 55 5.560 -6.995 -3.588 1.00 0.00 N ATOM 771 CA ARG A 55 5.958 -6.199 -2.385 1.00 0.00 C ATOM 772 C ARG A 55 6.812 -4.994 -2.794 1.00 0.00 C ATOM 773 O ARG A 55 6.593 -3.888 -2.337 1.00 0.00 O ATOM 774 CB ARG A 55 6.767 -7.148 -1.492 1.00 0.00 C ATOM 775 CG ARG A 55 5.820 -8.002 -0.640 1.00 0.00 C ATOM 776 CD ARG A 55 6.536 -8.452 0.640 1.00 0.00 C ATOM 777 NE ARG A 55 6.918 -9.876 0.407 1.00 0.00 N ATOM 778 CZ ARG A 55 7.520 -10.554 1.349 1.00 0.00 C ATOM 779 NH1 ARG A 55 8.435 -9.984 2.087 1.00 0.00 N ATOM 780 NH2 ARG A 55 7.207 -11.804 1.552 1.00 0.00 N ATOM 0 H ARG A 55 6.005 -7.909 -3.674 1.00 0.00 H new ATOM 0 HA ARG A 55 5.084 -5.810 -1.863 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.396 -7.792 -2.107 1.00 0.00 H new ATOM 0 HB3 ARG A 55 7.432 -6.574 -0.847 1.00 0.00 H new ATOM 0 HG2 ARG A 55 4.928 -7.429 -0.386 1.00 0.00 H new ATOM 0 HG3 ARG A 55 5.490 -8.872 -1.208 1.00 0.00 H new ATOM 0 HD2 ARG A 55 7.415 -7.837 0.834 1.00 0.00 H new ATOM 0 HD3 ARG A 55 5.883 -8.358 1.508 1.00 0.00 H new ATOM 0 HE ARG A 55 6.709 -10.320 -0.487 1.00 0.00 H new ATOM 0 HH11 ARG A 55 8.682 -9.007 1.929 1.00 0.00 H new ATOM 0 HH12 ARG A 55 8.903 -10.516 2.821 1.00 0.00 H new ATOM 0 HH21 ARG A 55 6.494 -12.251 0.976 1.00 0.00 H new ATOM 0 HH22 ARG A 55 7.676 -12.334 2.286 1.00 0.00 H new ATOM 794 N HIS A 56 7.786 -5.201 -3.648 1.00 0.00 N ATOM 795 CA HIS A 56 8.658 -4.066 -4.079 1.00 0.00 C ATOM 796 C HIS A 56 7.933 -3.173 -5.091 1.00 0.00 C ATOM 797 O HIS A 56 8.165 -1.981 -5.147 1.00 0.00 O ATOM 798 CB HIS A 56 9.902 -4.714 -4.706 1.00 0.00 C ATOM 799 CG HIS A 56 9.515 -5.580 -5.876 1.00 0.00 C ATOM 800 ND1 HIS A 56 9.083 -5.049 -7.082 1.00 0.00 N ATOM 801 CD2 HIS A 56 9.505 -6.942 -6.042 1.00 0.00 C ATOM 802 CE1 HIS A 56 8.832 -6.079 -7.912 1.00 0.00 C ATOM 803 NE2 HIS A 56 9.073 -7.256 -7.328 1.00 0.00 N ATOM 0 H HIS A 56 8.013 -6.104 -4.063 1.00 0.00 H new ATOM 0 HA HIS A 56 8.923 -3.423 -3.240 1.00 0.00 H new ATOM 0 HB2 HIS A 56 10.596 -3.940 -5.033 1.00 0.00 H new ATOM 0 HB3 HIS A 56 10.422 -5.314 -3.959 1.00 0.00 H new ATOM 0 HD1 HIS A 56 8.975 -4.059 -7.300 1.00 0.00 H new ATOM 0 HD2 HIS A 56 9.789 -7.662 -5.289 1.00 0.00 H new ATOM 0 HE1 HIS A 56 8.479 -5.967 -8.926 1.00 0.00 H new ATOM 811 N ALA A 57 7.069 -3.740 -5.897 1.00 0.00 N ATOM 812 CA ALA A 57 6.343 -2.914 -6.913 1.00 0.00 C ATOM 813 C ALA A 57 5.374 -1.931 -6.243 1.00 0.00 C ATOM 814 O ALA A 57 5.330 -0.764 -6.585 1.00 0.00 O ATOM 815 CB ALA A 57 5.571 -3.921 -7.766 1.00 0.00 C ATOM 0 H ALA A 57 6.836 -4.733 -5.896 1.00 0.00 H new ATOM 0 HA ALA A 57 7.033 -2.311 -7.503 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.011 -3.391 -8.537 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.271 -4.612 -8.236 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.880 -4.479 -7.134 1.00 0.00 H new ATOM 821 N ILE A 58 4.595 -2.396 -5.299 1.00 0.00 N ATOM 822 CA ILE A 58 3.618 -1.493 -4.609 1.00 0.00 C ATOM 823 C ILE A 58 4.337 -0.523 -3.659 1.00 0.00 C ATOM 824 O ILE A 58 4.003 0.643 -3.584 1.00 0.00 O ATOM 825 CB ILE A 58 2.691 -2.430 -3.824 1.00 0.00 C ATOM 826 CG1 ILE A 58 1.984 -3.382 -4.793 1.00 0.00 C ATOM 827 CG2 ILE A 58 1.636 -1.608 -3.075 1.00 0.00 C ATOM 828 CD1 ILE A 58 1.268 -4.474 -3.997 1.00 0.00 C ATOM 0 H ILE A 58 4.592 -3.363 -4.975 1.00 0.00 H new ATOM 0 HA ILE A 58 3.070 -0.875 -5.320 1.00 0.00 H new ATOM 0 HB ILE A 58 3.285 -3.002 -3.111 1.00 0.00 H new ATOM 0 HG12 ILE A 58 1.268 -2.832 -5.403 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.708 -3.828 -5.475 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.980 -2.278 -2.519 1.00 0.00 H new ATOM 0 HG22 ILE A 58 2.130 -0.927 -2.382 1.00 0.00 H new ATOM 0 HG23 ILE A 58 1.047 -1.034 -3.790 1.00 0.00 H new ATOM 0 HD11 ILE A 58 0.764 -5.154 -4.684 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.996 -5.030 -3.406 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.534 -4.018 -3.333 1.00 0.00 H new ATOM 840 N TRP A 59 5.299 -1.008 -2.919 1.00 0.00 N ATOM 841 CA TRP A 59 6.026 -0.128 -1.947 1.00 0.00 C ATOM 842 C TRP A 59 6.711 1.047 -2.658 1.00 0.00 C ATOM 843 O TRP A 59 6.728 2.155 -2.157 1.00 0.00 O ATOM 844 CB TRP A 59 7.067 -1.031 -1.286 1.00 0.00 C ATOM 845 CG TRP A 59 7.619 -0.349 -0.075 1.00 0.00 C ATOM 846 CD1 TRP A 59 6.882 0.100 0.968 1.00 0.00 C ATOM 847 CD2 TRP A 59 9.007 -0.034 0.239 1.00 0.00 C ATOM 848 NE1 TRP A 59 7.728 0.672 1.900 1.00 0.00 N ATOM 849 CE2 TRP A 59 9.048 0.614 1.497 1.00 0.00 C ATOM 850 CE3 TRP A 59 10.221 -0.244 -0.438 1.00 0.00 C ATOM 851 CZ2 TRP A 59 10.251 1.037 2.063 1.00 0.00 C ATOM 852 CZ3 TRP A 59 11.434 0.181 0.129 1.00 0.00 C ATOM 853 CH2 TRP A 59 11.448 0.820 1.377 1.00 0.00 C ATOM 0 H TRP A 59 5.616 -1.977 -2.943 1.00 0.00 H new ATOM 0 HA TRP A 59 5.341 0.312 -1.222 1.00 0.00 H new ATOM 0 HB2 TRP A 59 6.614 -1.982 -1.006 1.00 0.00 H new ATOM 0 HB3 TRP A 59 7.870 -1.254 -1.989 1.00 0.00 H new ATOM 0 HD1 TRP A 59 5.808 0.024 1.057 1.00 0.00 H new ATOM 0 HE1 TRP A 59 7.416 1.086 2.778 1.00 0.00 H new ATOM 0 HE3 TRP A 59 10.221 -0.735 -1.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 10.257 1.529 3.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 12.361 0.015 -0.399 1.00 0.00 H new ATOM 0 HH2 TRP A 59 12.384 1.144 1.808 1.00 0.00 H new ATOM 864 N LYS A 60 7.297 0.808 -3.805 1.00 0.00 N ATOM 865 CA LYS A 60 8.008 1.909 -4.531 1.00 0.00 C ATOM 866 C LYS A 60 7.049 3.058 -4.872 1.00 0.00 C ATOM 867 O LYS A 60 7.406 4.217 -4.770 1.00 0.00 O ATOM 868 CB LYS A 60 8.552 1.270 -5.811 1.00 0.00 C ATOM 869 CG LYS A 60 9.438 2.279 -6.544 1.00 0.00 C ATOM 870 CD LYS A 60 9.986 1.648 -7.826 1.00 0.00 C ATOM 871 CE LYS A 60 8.861 1.533 -8.857 1.00 0.00 C ATOM 872 NZ LYS A 60 9.548 1.563 -10.178 1.00 0.00 N ATOM 0 H LYS A 60 7.315 -0.099 -4.270 1.00 0.00 H new ATOM 0 HA LYS A 60 8.801 2.339 -3.919 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.125 0.375 -5.569 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.729 0.958 -6.453 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.864 3.174 -6.784 1.00 0.00 H new ATOM 0 HG3 LYS A 60 10.260 2.591 -5.900 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.799 2.255 -8.225 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.400 0.663 -7.611 1.00 0.00 H new ATOM 0 HE2 LYS A 60 8.297 0.609 -8.726 1.00 0.00 H new ATOM 0 HE3 LYS A 60 8.152 2.355 -8.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 8.842 1.489 -10.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 10.071 2.457 -10.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.212 0.765 -10.242 1.00 0.00 H new ATOM 886 N GLY A 61 5.838 2.753 -5.273 1.00 0.00 N ATOM 887 CA GLY A 61 4.862 3.834 -5.618 1.00 0.00 C ATOM 888 C GLY A 61 4.560 4.676 -4.374 1.00 0.00 C ATOM 889 O GLY A 61 4.263 5.851 -4.466 1.00 0.00 O ATOM 0 H GLY A 61 5.484 1.802 -5.376 1.00 0.00 H new ATOM 0 HA2 GLY A 61 5.270 4.467 -6.407 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.942 3.396 -6.004 1.00 0.00 H new ATOM 893 N ILE A 62 4.622 4.072 -3.217 1.00 0.00 N ATOM 894 CA ILE A 62 4.328 4.816 -1.950 1.00 0.00 C ATOM 895 C ILE A 62 5.384 5.903 -1.696 1.00 0.00 C ATOM 896 O ILE A 62 5.074 6.959 -1.177 1.00 0.00 O ATOM 897 CB ILE A 62 4.346 3.754 -0.839 1.00 0.00 C ATOM 898 CG1 ILE A 62 3.273 2.694 -1.124 1.00 0.00 C ATOM 899 CG2 ILE A 62 4.052 4.409 0.514 1.00 0.00 C ATOM 900 CD1 ILE A 62 3.442 1.513 -0.162 1.00 0.00 C ATOM 0 H ILE A 62 4.865 3.089 -3.091 1.00 0.00 H new ATOM 0 HA ILE A 62 3.368 5.331 -1.996 1.00 0.00 H new ATOM 0 HB ILE A 62 5.331 3.287 -0.812 1.00 0.00 H new ATOM 0 HG12 ILE A 62 2.280 3.129 -1.010 1.00 0.00 H new ATOM 0 HG13 ILE A 62 3.354 2.350 -2.155 1.00 0.00 H new ATOM 0 HG21 ILE A 62 4.066 3.650 1.296 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.810 5.163 0.726 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.070 4.881 0.484 1.00 0.00 H new ATOM 0 HD11 ILE A 62 2.678 0.763 -0.368 1.00 0.00 H new ATOM 0 HD12 ILE A 62 4.429 1.072 -0.298 1.00 0.00 H new ATOM 0 HD13 ILE A 62 3.339 1.863 0.865 1.00 0.00 H new ATOM 912 N LEU A 63 6.625 5.648 -2.033 1.00 0.00 N ATOM 913 CA LEU A 63 7.694 6.672 -1.784 1.00 0.00 C ATOM 914 C LEU A 63 7.383 7.973 -2.537 1.00 0.00 C ATOM 915 O LEU A 63 7.426 9.048 -1.969 1.00 0.00 O ATOM 916 CB LEU A 63 8.981 6.041 -2.320 1.00 0.00 C ATOM 917 CG LEU A 63 9.398 4.879 -1.413 1.00 0.00 C ATOM 918 CD1 LEU A 63 10.463 4.033 -2.118 1.00 0.00 C ATOM 919 CD2 LEU A 63 9.974 5.437 -0.107 1.00 0.00 C ATOM 0 H LEU A 63 6.945 4.782 -2.467 1.00 0.00 H new ATOM 0 HA LEU A 63 7.771 6.931 -0.728 1.00 0.00 H new ATOM 0 HB2 LEU A 63 8.827 5.684 -3.338 1.00 0.00 H new ATOM 0 HB3 LEU A 63 9.775 6.787 -2.361 1.00 0.00 H new ATOM 0 HG LEU A 63 8.529 4.258 -1.195 1.00 0.00 H new ATOM 0 HD11 LEU A 63 10.758 3.207 -1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 63 10.056 3.638 -3.049 1.00 0.00 H new ATOM 0 HD13 LEU A 63 11.333 4.652 -2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 63 10.272 4.613 0.541 1.00 0.00 H new ATOM 0 HD22 LEU A 63 10.843 6.057 -0.328 1.00 0.00 H new ATOM 0 HD23 LEU A 63 9.218 6.039 0.396 1.00 0.00 H new ATOM 931 N ASP A 64 7.087 7.886 -3.810 1.00 0.00 N ATOM 932 CA ASP A 64 6.791 9.123 -4.604 1.00 0.00 C ATOM 933 C ASP A 64 5.589 9.865 -4.012 1.00 0.00 C ATOM 934 O ASP A 64 5.571 11.079 -3.950 1.00 0.00 O ATOM 935 CB ASP A 64 6.473 8.633 -6.023 1.00 0.00 C ATOM 936 CG ASP A 64 7.764 8.228 -6.748 1.00 0.00 C ATOM 937 OD1 ASP A 64 8.826 8.669 -6.335 1.00 0.00 O ATOM 938 OD2 ASP A 64 7.666 7.482 -7.708 1.00 0.00 O ATOM 0 H ASP A 64 7.037 7.013 -4.335 1.00 0.00 H new ATOM 0 HA ASP A 64 7.630 9.819 -4.595 1.00 0.00 H new ATOM 0 HB2 ASP A 64 5.791 7.784 -5.978 1.00 0.00 H new ATOM 0 HB3 ASP A 64 5.965 9.419 -6.582 1.00 0.00 H new ATOM 943 N HIS A 65 4.587 9.145 -3.578 1.00 0.00 N ATOM 944 CA HIS A 65 3.378 9.803 -2.987 1.00 0.00 C ATOM 945 C HIS A 65 3.780 10.655 -1.773 1.00 0.00 C ATOM 946 O HIS A 65 3.190 11.681 -1.503 1.00 0.00 O ATOM 947 CB HIS A 65 2.462 8.650 -2.561 1.00 0.00 C ATOM 948 CG HIS A 65 1.198 9.197 -1.953 1.00 0.00 C ATOM 949 ND1 HIS A 65 0.300 9.962 -2.681 1.00 0.00 N ATOM 950 CD2 HIS A 65 0.672 9.101 -0.689 1.00 0.00 C ATOM 951 CE1 HIS A 65 -0.711 10.292 -1.856 1.00 0.00 C ATOM 952 NE2 HIS A 65 -0.535 9.793 -0.630 1.00 0.00 N ATOM 0 H HIS A 65 4.552 8.126 -3.607 1.00 0.00 H new ATOM 0 HA HIS A 65 2.884 10.471 -3.693 1.00 0.00 H new ATOM 0 HB2 HIS A 65 2.221 8.028 -3.423 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.976 8.013 -1.841 1.00 0.00 H new ATOM 0 HD2 HIS A 65 1.125 8.570 0.135 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.562 10.888 -2.150 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.152 9.896 0.176 1.00 0.00 H new ATOM 960 N ARG A 66 4.768 10.225 -1.035 1.00 0.00 N ATOM 961 CA ARG A 66 5.210 11.000 0.167 1.00 0.00 C ATOM 962 C ARG A 66 5.895 12.306 -0.222 1.00 0.00 C ATOM 963 O ARG A 66 5.737 13.318 0.435 1.00 0.00 O ATOM 964 CB ARG A 66 6.221 10.104 0.881 1.00 0.00 C ATOM 965 CG ARG A 66 5.497 8.921 1.498 1.00 0.00 C ATOM 966 CD ARG A 66 6.505 8.019 2.214 1.00 0.00 C ATOM 967 NE ARG A 66 5.727 6.815 2.622 1.00 0.00 N ATOM 968 CZ ARG A 66 6.236 5.967 3.472 1.00 0.00 C ATOM 969 NH1 ARG A 66 6.410 6.317 4.716 1.00 0.00 N ATOM 970 NH2 ARG A 66 6.572 4.771 3.077 1.00 0.00 N ATOM 0 H ARG A 66 5.292 9.368 -1.211 1.00 0.00 H new ATOM 0 HA ARG A 66 4.353 11.260 0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.976 9.755 0.176 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.743 10.669 1.654 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.742 9.271 2.202 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.975 8.358 0.725 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.331 7.750 1.555 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.938 8.521 3.079 1.00 0.00 H new ATOM 0 HE ARG A 66 4.796 6.654 2.236 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.148 7.254 5.024 1.00 0.00 H new ATOM 0 HH12 ARG A 66 6.808 5.654 5.381 1.00 0.00 H new ATOM 0 HH21 ARG A 66 6.437 4.499 2.103 1.00 0.00 H new ATOM 0 HH22 ARG A 66 6.970 4.108 3.742 1.00 0.00 H new ATOM 984 N GLN A 67 6.699 12.276 -1.250 1.00 0.00 N ATOM 985 CA GLN A 67 7.451 13.501 -1.642 1.00 0.00 C ATOM 986 C GLN A 67 6.517 14.656 -2.025 1.00 0.00 C ATOM 987 O GLN A 67 6.766 15.794 -1.671 1.00 0.00 O ATOM 988 CB GLN A 67 8.308 13.086 -2.839 1.00 0.00 C ATOM 989 CG GLN A 67 9.414 12.142 -2.364 1.00 0.00 C ATOM 990 CD GLN A 67 10.202 11.619 -3.570 1.00 0.00 C ATOM 991 OE1 GLN A 67 9.738 11.683 -4.692 1.00 0.00 O ATOM 992 NE2 GLN A 67 11.381 11.093 -3.383 1.00 0.00 N ATOM 0 H GLN A 67 6.867 11.457 -1.834 1.00 0.00 H new ATOM 0 HA GLN A 67 8.050 13.870 -0.809 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.690 12.593 -3.590 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.743 13.966 -3.312 1.00 0.00 H new ATOM 0 HG2 GLN A 67 10.082 12.665 -1.680 1.00 0.00 H new ATOM 0 HG3 GLN A 67 8.981 11.308 -1.811 1.00 0.00 H new ATOM 0 HE21 GLN A 67 11.772 11.039 -2.442 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.912 10.736 -4.177 1.00 0.00 H new ATOM 1001 N LEU A 68 5.449 14.383 -2.733 1.00 0.00 N ATOM 1002 CA LEU A 68 4.510 15.486 -3.118 1.00 0.00 C ATOM 1003 C LEU A 68 3.616 15.876 -1.930 1.00 0.00 C ATOM 1004 O LEU A 68 3.062 16.957 -1.892 1.00 0.00 O ATOM 1005 CB LEU A 68 3.673 14.938 -4.285 1.00 0.00 C ATOM 1006 CG LEU A 68 2.849 13.728 -3.825 1.00 0.00 C ATOM 1007 CD1 LEU A 68 1.407 14.158 -3.547 1.00 0.00 C ATOM 1008 CD2 LEU A 68 2.855 12.654 -4.918 1.00 0.00 C ATOM 0 H LEU A 68 5.187 13.453 -3.059 1.00 0.00 H new ATOM 0 HA LEU A 68 5.048 16.388 -3.409 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.010 15.716 -4.663 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.328 14.650 -5.107 1.00 0.00 H new ATOM 0 HG LEU A 68 3.289 13.324 -2.913 1.00 0.00 H new ATOM 0 HD11 LEU A 68 0.826 13.295 -3.221 1.00 0.00 H new ATOM 0 HD12 LEU A 68 1.398 14.918 -2.765 1.00 0.00 H new ATOM 0 HD13 LEU A 68 0.968 14.568 -4.456 1.00 0.00 H new ATOM 0 HD21 LEU A 68 2.269 11.796 -4.588 1.00 0.00 H new ATOM 0 HD22 LEU A 68 2.420 13.061 -5.831 1.00 0.00 H new ATOM 0 HD23 LEU A 68 3.880 12.340 -5.114 1.00 0.00 H new