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 32 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 33 THR OG1 : rot 12:sc= -2.33! USER MOD Set 1.3: A 36 GLN : amide:sc= -0.844 K(o=-3.2,f=-11!) USER MOD Set 2.1: A 27 THR OG1 : rot -32:sc= 0.026 USER MOD Set 2.2: A 28 THR OG1 : rot 98:sc= 1.2 USER MOD Single : A 8 CYS SG : rot 152:sc= 0.328 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 60:sc= 0.6 USER MOD Single : A 20 SER OG : rot 180:sc= -0.013 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot 165:sc= 0.183 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.191 K(o=-0.19,f=-2.3!) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 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 USER MOD Single : A 42 MET CE :methyl -136:sc= -0.177 (180deg=-2.87) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 HIS : no HE2:sc= -3.88! K(o=-3.9!,f=-2.6) 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) USER MOD Single : A 67 GLN : amide:sc= -2.04! C(o=-2!,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 8 -8.253 8.388 -1.955 1.00 0.00 N ATOM 42 CA CYS A 8 -6.859 7.849 -2.028 1.00 0.00 C ATOM 43 C CYS A 8 -6.842 6.355 -1.674 1.00 0.00 C ATOM 44 O CYS A 8 -5.864 5.842 -1.162 1.00 0.00 O ATOM 45 CB CYS A 8 -6.047 8.674 -1.014 1.00 0.00 C ATOM 46 SG CYS A 8 -6.680 8.433 0.671 1.00 0.00 S ATOM 0 HA CYS A 8 -6.439 7.931 -3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.998 8.382 -1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.095 9.731 -1.277 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.718 8.617 1.526 1.00 0.00 H new ATOM 52 N SER A 9 -7.933 5.670 -1.907 1.00 0.00 N ATOM 53 CA SER A 9 -8.009 4.220 -1.545 1.00 0.00 C ATOM 54 C SER A 9 -6.935 3.397 -2.267 1.00 0.00 C ATOM 55 O SER A 9 -6.241 3.872 -3.146 1.00 0.00 O ATOM 56 CB SER A 9 -9.402 3.769 -1.986 1.00 0.00 C ATOM 57 OG SER A 9 -9.510 3.886 -3.399 1.00 0.00 O ATOM 0 H SER A 9 -8.777 6.053 -2.333 1.00 0.00 H new ATOM 0 HA SER A 9 -7.839 4.074 -0.478 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.576 2.737 -1.681 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.164 4.378 -1.500 1.00 0.00 H new ATOM 0 HG SER A 9 -10.402 3.596 -3.684 1.00 0.00 H new ATOM 63 N ILE A 10 -6.791 2.166 -1.858 1.00 0.00 N ATOM 64 CA ILE A 10 -5.755 1.265 -2.453 1.00 0.00 C ATOM 65 C ILE A 10 -6.095 0.904 -3.904 1.00 0.00 C ATOM 66 O ILE A 10 -5.210 0.716 -4.713 1.00 0.00 O ATOM 67 CB ILE A 10 -5.759 0.020 -1.555 1.00 0.00 C ATOM 68 CG1 ILE A 10 -5.316 0.425 -0.148 1.00 0.00 C ATOM 69 CG2 ILE A 10 -4.790 -1.035 -2.103 1.00 0.00 C ATOM 70 CD1 ILE A 10 -5.567 -0.728 0.822 1.00 0.00 C ATOM 0 H ILE A 10 -7.356 1.737 -1.125 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.775 1.740 -2.492 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.764 -0.402 -1.531 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.258 0.687 -0.151 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.863 1.311 0.175 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.803 -1.912 -1.456 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.095 -1.322 -3.109 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.782 -0.622 -2.134 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.250 -0.436 1.823 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.630 -0.969 0.833 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.000 -1.602 0.502 1.00 0.00 H new ATOM 82 N VAL A 11 -7.356 0.773 -4.237 1.00 0.00 N ATOM 83 CA VAL A 11 -7.721 0.390 -5.643 1.00 0.00 C ATOM 84 C VAL A 11 -7.108 1.380 -6.652 1.00 0.00 C ATOM 85 O VAL A 11 -6.450 0.982 -7.596 1.00 0.00 O ATOM 86 CB VAL A 11 -9.258 0.450 -5.687 1.00 0.00 C ATOM 87 CG1 VAL A 11 -9.755 0.152 -7.107 1.00 0.00 C ATOM 88 CG2 VAL A 11 -9.842 -0.589 -4.726 1.00 0.00 C ATOM 0 H VAL A 11 -8.144 0.913 -3.605 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.344 -0.597 -5.909 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.579 1.449 -5.392 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -10.844 0.197 -7.128 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.348 0.891 -7.797 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.427 -0.844 -7.406 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.931 -0.544 -4.759 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.511 -1.585 -5.021 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.501 -0.379 -3.712 1.00 0.00 H new ATOM 98 N SER A 12 -7.327 2.658 -6.466 1.00 0.00 N ATOM 99 CA SER A 12 -6.765 3.671 -7.422 1.00 0.00 C ATOM 100 C SER A 12 -5.231 3.599 -7.476 1.00 0.00 C ATOM 101 O SER A 12 -4.633 3.727 -8.527 1.00 0.00 O ATOM 102 CB SER A 12 -7.207 5.027 -6.871 1.00 0.00 C ATOM 103 OG SER A 12 -8.627 5.076 -6.830 1.00 0.00 O ATOM 0 H SER A 12 -7.870 3.047 -5.695 1.00 0.00 H new ATOM 0 HA SER A 12 -7.119 3.496 -8.438 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.797 5.178 -5.872 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.822 5.831 -7.498 1.00 0.00 H new ATOM 0 HG SER A 12 -8.914 5.943 -6.476 1.00 0.00 H new ATOM 109 N PHE A 13 -4.596 3.413 -6.347 1.00 0.00 N ATOM 110 CA PHE A 13 -3.096 3.355 -6.316 1.00 0.00 C ATOM 111 C PHE A 13 -2.577 2.208 -7.191 1.00 0.00 C ATOM 112 O PHE A 13 -1.583 2.343 -7.878 1.00 0.00 O ATOM 113 CB PHE A 13 -2.741 3.123 -4.840 1.00 0.00 C ATOM 114 CG PHE A 13 -1.241 3.003 -4.672 1.00 0.00 C ATOM 115 CD1 PHE A 13 -0.419 4.132 -4.806 1.00 0.00 C ATOM 116 CD2 PHE A 13 -0.673 1.758 -4.377 1.00 0.00 C ATOM 117 CE1 PHE A 13 0.967 4.010 -4.645 1.00 0.00 C ATOM 118 CE2 PHE A 13 0.711 1.638 -4.217 1.00 0.00 C ATOM 119 CZ PHE A 13 1.531 2.762 -4.351 1.00 0.00 C ATOM 0 H PHE A 13 -5.050 3.298 -5.441 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.642 4.265 -6.707 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.117 3.948 -4.235 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.228 2.216 -4.480 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.854 5.094 -5.033 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.305 0.888 -4.273 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.601 4.878 -4.748 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.147 0.676 -3.990 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.600 2.668 -4.228 1.00 0.00 H new ATOM 129 N LEU A 14 -3.237 1.085 -7.158 1.00 0.00 N ATOM 130 CA LEU A 14 -2.784 -0.081 -7.975 1.00 0.00 C ATOM 131 C LEU A 14 -2.888 0.234 -9.472 1.00 0.00 C ATOM 132 O LEU A 14 -2.022 -0.121 -10.246 1.00 0.00 O ATOM 133 CB LEU A 14 -3.739 -1.216 -7.594 1.00 0.00 C ATOM 134 CG LEU A 14 -3.544 -1.567 -6.116 1.00 0.00 C ATOM 135 CD1 LEU A 14 -4.685 -2.475 -5.650 1.00 0.00 C ATOM 136 CD2 LEU A 14 -2.211 -2.297 -5.936 1.00 0.00 C ATOM 0 H LEU A 14 -4.074 0.921 -6.599 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.742 -0.337 -7.786 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.771 -0.915 -7.775 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.549 -2.091 -8.216 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.542 -0.651 -5.525 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.545 -2.724 -4.598 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.636 -1.958 -5.777 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.687 -3.390 -6.242 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.072 -2.547 -4.884 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.214 -3.212 -6.529 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.396 -1.653 -6.267 1.00 0.00 H new ATOM 148 N ALA A 15 -3.935 0.905 -9.880 1.00 0.00 N ATOM 149 CA ALA A 15 -4.092 1.246 -11.331 1.00 0.00 C ATOM 150 C ALA A 15 -2.925 2.119 -11.803 1.00 0.00 C ATOM 151 O ALA A 15 -2.355 1.892 -12.853 1.00 0.00 O ATOM 152 CB ALA A 15 -5.414 2.007 -11.432 1.00 0.00 C ATOM 0 H ALA A 15 -4.688 1.232 -9.274 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.094 0.356 -11.960 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.593 2.289 -12.470 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.227 1.371 -11.083 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.365 2.905 -10.816 1.00 0.00 H new ATOM 158 N ARG A 16 -2.576 3.122 -11.037 1.00 0.00 N ATOM 159 CA ARG A 16 -1.453 4.026 -11.438 1.00 0.00 C ATOM 160 C ARG A 16 -0.155 3.226 -11.581 1.00 0.00 C ATOM 161 O ARG A 16 0.712 3.571 -12.362 1.00 0.00 O ATOM 162 CB ARG A 16 -1.328 5.049 -10.310 1.00 0.00 C ATOM 163 CG ARG A 16 -2.540 5.984 -10.333 1.00 0.00 C ATOM 164 CD ARG A 16 -2.418 7.009 -9.204 1.00 0.00 C ATOM 165 NE ARG A 16 -3.646 7.843 -9.311 1.00 0.00 N ATOM 166 CZ ARG A 16 -3.642 9.070 -8.869 1.00 0.00 C ATOM 167 NH1 ARG A 16 -3.183 9.332 -7.676 1.00 0.00 N ATOM 168 NH2 ARG A 16 -4.094 10.037 -9.621 1.00 0.00 N ATOM 0 H ARG A 16 -3.021 3.355 -10.149 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.641 4.507 -12.398 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.266 4.540 -9.348 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.409 5.624 -10.426 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.601 6.493 -11.295 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.458 5.408 -10.218 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.356 6.520 -8.232 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.518 7.614 -9.315 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.491 7.455 -9.730 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.827 8.577 -7.089 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.180 10.292 -7.330 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.450 9.833 -10.555 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.091 10.996 -9.275 1.00 0.00 H new ATOM 182 N LEU A 17 -0.023 2.157 -10.839 1.00 0.00 N ATOM 183 CA LEU A 17 1.212 1.320 -10.931 1.00 0.00 C ATOM 184 C LEU A 17 0.976 0.130 -11.881 1.00 0.00 C ATOM 185 O LEU A 17 1.760 -0.799 -11.926 1.00 0.00 O ATOM 186 CB LEU A 17 1.450 0.829 -9.500 1.00 0.00 C ATOM 187 CG LEU A 17 2.866 0.262 -9.369 1.00 0.00 C ATOM 188 CD1 LEU A 17 3.882 1.403 -9.449 1.00 0.00 C ATOM 189 CD2 LEU A 17 3.006 -0.453 -8.023 1.00 0.00 C ATOM 0 H LEU A 17 -0.719 1.826 -10.171 1.00 0.00 H new ATOM 0 HA LEU A 17 2.066 1.872 -11.324 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.312 1.651 -8.797 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.718 0.064 -9.243 1.00 0.00 H new ATOM 0 HG LEU A 17 3.051 -0.445 -10.177 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.890 1.000 -9.356 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.782 1.912 -10.407 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.698 2.111 -8.641 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.014 -0.857 -7.929 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.822 0.254 -7.214 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.282 -1.266 -7.966 1.00 0.00 H new ATOM 201 N GLY A 18 -0.095 0.154 -12.645 1.00 0.00 N ATOM 202 CA GLY A 18 -0.373 -0.969 -13.591 1.00 0.00 C ATOM 203 C GLY A 18 -0.664 -2.251 -12.805 1.00 0.00 C ATOM 204 O GLY A 18 -0.428 -3.346 -13.280 1.00 0.00 O ATOM 0 H GLY A 18 -0.786 0.904 -12.651 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.224 -0.720 -14.225 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.482 -1.122 -14.250 1.00 0.00 H new ATOM 208 N CYS A 19 -1.171 -2.122 -11.605 1.00 0.00 N ATOM 209 CA CYS A 19 -1.475 -3.330 -10.775 1.00 0.00 C ATOM 210 C CYS A 19 -2.977 -3.414 -10.500 1.00 0.00 C ATOM 211 O CYS A 19 -3.664 -2.410 -10.473 1.00 0.00 O ATOM 212 CB CYS A 19 -0.703 -3.119 -9.473 1.00 0.00 C ATOM 213 SG CYS A 19 1.074 -3.182 -9.808 1.00 0.00 S ATOM 0 H CYS A 19 -1.389 -1.229 -11.162 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.190 -4.257 -11.272 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.967 -2.157 -9.033 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.975 -3.886 -8.748 1.00 0.00 H new ATOM 0 HG CYS A 19 1.390 -2.246 -10.653 1.00 0.00 H new ATOM 219 N SER A 20 -3.499 -4.602 -10.296 1.00 0.00 N ATOM 220 CA SER A 20 -4.963 -4.755 -10.020 1.00 0.00 C ATOM 221 C SER A 20 -5.286 -6.214 -9.647 1.00 0.00 C ATOM 222 O SER A 20 -6.158 -6.477 -8.842 1.00 0.00 O ATOM 223 CB SER A 20 -5.665 -4.372 -11.326 1.00 0.00 C ATOM 224 OG SER A 20 -5.272 -5.271 -12.354 1.00 0.00 O ATOM 0 H SER A 20 -2.971 -5.475 -10.309 1.00 0.00 H new ATOM 0 HA SER A 20 -5.287 -4.131 -9.187 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.746 -4.404 -11.193 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.408 -3.350 -11.604 1.00 0.00 H new ATOM 0 HG SER A 20 -5.722 -5.028 -13.190 1.00 0.00 H new ATOM 230 N SER A 21 -4.593 -7.159 -10.236 1.00 0.00 N ATOM 231 CA SER A 21 -4.852 -8.606 -9.935 1.00 0.00 C ATOM 232 C SER A 21 -4.673 -8.911 -8.441 1.00 0.00 C ATOM 233 O SER A 21 -5.267 -9.836 -7.921 1.00 0.00 O ATOM 234 CB SER A 21 -3.818 -9.378 -10.758 1.00 0.00 C ATOM 235 OG SER A 21 -4.113 -9.236 -12.140 1.00 0.00 O ATOM 0 H SER A 21 -3.853 -6.990 -10.918 1.00 0.00 H new ATOM 0 HA SER A 21 -5.876 -8.883 -10.184 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.816 -9.003 -10.548 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.828 -10.432 -10.479 1.00 0.00 H new ATOM 0 HG SER A 21 -3.451 -9.729 -12.668 1.00 0.00 H new ATOM 241 N CYS A 22 -3.864 -8.147 -7.746 1.00 0.00 N ATOM 242 CA CYS A 22 -3.653 -8.400 -6.284 1.00 0.00 C ATOM 243 C CYS A 22 -4.667 -7.617 -5.431 1.00 0.00 C ATOM 244 O CYS A 22 -4.606 -7.637 -4.215 1.00 0.00 O ATOM 245 CB CYS A 22 -2.235 -7.905 -6.003 1.00 0.00 C ATOM 246 SG CYS A 22 -1.041 -9.027 -6.772 1.00 0.00 S ATOM 0 H CYS A 22 -3.341 -7.359 -8.128 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.788 -9.452 -6.035 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.106 -6.896 -6.395 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.062 -7.854 -4.928 1.00 0.00 H new ATOM 0 HG CYS A 22 0.127 -8.457 -6.813 1.00 0.00 H new ATOM 252 N LEU A 23 -5.576 -6.909 -6.056 1.00 0.00 N ATOM 253 CA LEU A 23 -6.568 -6.101 -5.282 1.00 0.00 C ATOM 254 C LEU A 23 -7.381 -7.006 -4.345 1.00 0.00 C ATOM 255 O LEU A 23 -7.684 -6.635 -3.231 1.00 0.00 O ATOM 256 CB LEU A 23 -7.468 -5.450 -6.342 1.00 0.00 C ATOM 257 CG LEU A 23 -8.524 -4.566 -5.671 1.00 0.00 C ATOM 258 CD1 LEU A 23 -7.845 -3.378 -4.980 1.00 0.00 C ATOM 259 CD2 LEU A 23 -9.491 -4.036 -6.735 1.00 0.00 C ATOM 0 H LEU A 23 -5.673 -6.856 -7.070 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.089 -5.354 -4.649 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.864 -4.852 -7.025 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.955 -6.221 -6.939 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.067 -5.155 -4.932 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.601 -2.753 -4.505 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.150 -3.745 -4.225 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.300 -2.790 -5.719 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.244 -3.406 -6.261 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.938 -3.450 -7.470 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.979 -4.874 -7.232 1.00 0.00 H new ATOM 271 N ASP A 24 -7.749 -8.181 -4.794 1.00 0.00 N ATOM 272 CA ASP A 24 -8.563 -9.110 -3.937 1.00 0.00 C ATOM 273 C ASP A 24 -7.947 -9.313 -2.538 1.00 0.00 C ATOM 274 O ASP A 24 -8.665 -9.433 -1.562 1.00 0.00 O ATOM 275 CB ASP A 24 -8.568 -10.440 -4.696 1.00 0.00 C ATOM 276 CG ASP A 24 -9.694 -11.329 -4.167 1.00 0.00 C ATOM 277 OD1 ASP A 24 -9.638 -11.697 -3.005 1.00 0.00 O ATOM 278 OD2 ASP A 24 -10.594 -11.629 -4.935 1.00 0.00 O ATOM 0 H ASP A 24 -7.521 -8.541 -5.721 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.560 -8.704 -3.768 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.703 -10.261 -5.763 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.608 -10.942 -4.576 1.00 0.00 H new ATOM 283 N TYR A 25 -6.640 -9.381 -2.428 1.00 0.00 N ATOM 284 CA TYR A 25 -6.017 -9.606 -1.079 1.00 0.00 C ATOM 285 C TYR A 25 -6.299 -8.432 -0.133 1.00 0.00 C ATOM 286 O TYR A 25 -6.600 -8.626 1.030 1.00 0.00 O ATOM 287 CB TYR A 25 -4.513 -9.725 -1.334 1.00 0.00 C ATOM 288 CG TYR A 25 -4.235 -10.956 -2.158 1.00 0.00 C ATOM 289 CD1 TYR A 25 -4.184 -12.213 -1.545 1.00 0.00 C ATOM 290 CD2 TYR A 25 -4.022 -10.840 -3.536 1.00 0.00 C ATOM 291 CE1 TYR A 25 -3.923 -13.355 -2.311 1.00 0.00 C ATOM 292 CE2 TYR A 25 -3.760 -11.982 -4.303 1.00 0.00 C ATOM 293 CZ TYR A 25 -3.710 -13.240 -3.690 1.00 0.00 C ATOM 294 OH TYR A 25 -3.453 -14.365 -4.446 1.00 0.00 O ATOM 0 H TYR A 25 -5.983 -9.292 -3.203 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.426 -10.497 -0.603 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.151 -8.838 -1.854 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.977 -9.781 -0.387 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.346 -12.302 -0.481 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.060 -9.869 -4.008 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -3.886 -14.325 -1.838 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.597 -11.893 -5.367 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.330 -14.108 -5.384 1.00 0.00 H new ATOM 304 N PHE A 26 -6.198 -7.222 -0.618 1.00 0.00 N ATOM 305 CA PHE A 26 -6.453 -6.032 0.259 1.00 0.00 C ATOM 306 C PHE A 26 -7.931 -5.968 0.662 1.00 0.00 C ATOM 307 O PHE A 26 -8.265 -5.654 1.788 1.00 0.00 O ATOM 308 CB PHE A 26 -6.066 -4.821 -0.595 1.00 0.00 C ATOM 309 CG PHE A 26 -4.560 -4.727 -0.679 1.00 0.00 C ATOM 310 CD1 PHE A 26 -3.859 -5.485 -1.628 1.00 0.00 C ATOM 311 CD2 PHE A 26 -3.862 -3.888 0.198 1.00 0.00 C ATOM 312 CE1 PHE A 26 -2.463 -5.401 -1.698 1.00 0.00 C ATOM 313 CE2 PHE A 26 -2.467 -3.805 0.128 1.00 0.00 C ATOM 314 CZ PHE A 26 -1.767 -4.561 -0.821 1.00 0.00 C ATOM 0 H PHE A 26 -5.950 -7.003 -1.583 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.882 -6.073 1.187 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.492 -4.916 -1.594 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.475 -3.909 -0.159 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.396 -6.133 -2.305 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.401 -3.304 0.929 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.923 -5.985 -2.429 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.930 -3.158 0.806 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.690 -4.496 -0.876 1.00 0.00 H new ATOM 324 N THR A 27 -8.809 -6.270 -0.256 1.00 0.00 N ATOM 325 CA THR A 27 -10.270 -6.234 0.062 1.00 0.00 C ATOM 326 C THR A 27 -10.596 -7.280 1.131 1.00 0.00 C ATOM 327 O THR A 27 -11.354 -7.029 2.049 1.00 0.00 O ATOM 328 CB THR A 27 -10.981 -6.565 -1.253 1.00 0.00 C ATOM 329 OG1 THR A 27 -10.552 -7.838 -1.714 1.00 0.00 O ATOM 330 CG2 THR A 27 -10.656 -5.501 -2.303 1.00 0.00 C ATOM 0 H THR A 27 -8.580 -6.540 -1.213 1.00 0.00 H new ATOM 0 HA THR A 27 -10.584 -5.266 0.453 1.00 0.00 H new ATOM 0 HB THR A 27 -12.058 -6.582 -1.086 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.619 -7.983 -1.452 1.00 0.00 H new ATOM 0 HG21 THR A 27 -11.165 -5.743 -3.236 1.00 0.00 H new ATOM 0 HG22 THR A 27 -10.991 -4.526 -1.949 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.580 -5.475 -2.473 1.00 0.00 H new ATOM 338 N THR A 28 -10.022 -8.446 1.014 1.00 0.00 N ATOM 339 CA THR A 28 -10.280 -9.528 2.015 1.00 0.00 C ATOM 340 C THR A 28 -9.668 -9.182 3.383 1.00 0.00 C ATOM 341 O THR A 28 -9.971 -9.820 4.374 1.00 0.00 O ATOM 342 CB THR A 28 -9.616 -10.780 1.433 1.00 0.00 C ATOM 343 OG1 THR A 28 -9.928 -10.878 0.051 1.00 0.00 O ATOM 344 CG2 THR A 28 -10.131 -12.022 2.163 1.00 0.00 C ATOM 0 H THR A 28 -9.380 -8.700 0.263 1.00 0.00 H new ATOM 0 HA THR A 28 -11.348 -9.667 2.185 1.00 0.00 H new ATOM 0 HB THR A 28 -8.536 -10.711 1.560 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.183 -10.525 -0.478 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.657 -12.911 1.747 1.00 0.00 H new ATOM 0 HG22 THR A 28 -9.892 -11.946 3.224 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.211 -12.095 2.039 1.00 0.00 H new ATOM 352 N GLN A 29 -8.797 -8.199 3.448 1.00 0.00 N ATOM 353 CA GLN A 29 -8.156 -7.845 4.755 1.00 0.00 C ATOM 354 C GLN A 29 -8.840 -6.641 5.421 1.00 0.00 C ATOM 355 O GLN A 29 -8.604 -6.360 6.582 1.00 0.00 O ATOM 356 CB GLN A 29 -6.721 -7.480 4.380 1.00 0.00 C ATOM 357 CG GLN A 29 -6.027 -8.694 3.761 1.00 0.00 C ATOM 358 CD GLN A 29 -5.473 -9.591 4.870 1.00 0.00 C ATOM 359 OE1 GLN A 29 -5.204 -9.131 5.963 1.00 0.00 O ATOM 360 NE2 GLN A 29 -5.286 -10.860 4.634 1.00 0.00 N ATOM 0 H GLN A 29 -8.504 -7.629 2.654 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.225 -8.665 5.469 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.719 -6.649 3.675 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.176 -7.149 5.264 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.731 -9.253 3.145 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.219 -8.368 3.105 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.511 -11.247 3.718 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.914 -11.466 5.366 1.00 0.00 H new ATOM 369 N GLY A 30 -9.668 -5.924 4.704 1.00 0.00 N ATOM 370 CA GLY A 30 -10.344 -4.733 5.306 1.00 0.00 C ATOM 371 C GLY A 30 -9.476 -3.482 5.105 1.00 0.00 C ATOM 372 O GLY A 30 -9.642 -2.488 5.789 1.00 0.00 O ATOM 0 H GLY A 30 -9.905 -6.111 3.730 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.321 -4.587 4.845 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.516 -4.900 6.369 1.00 0.00 H new ATOM 376 N LEU A 31 -8.567 -3.519 4.161 1.00 0.00 N ATOM 377 CA LEU A 31 -7.702 -2.332 3.899 1.00 0.00 C ATOM 378 C LEU A 31 -8.279 -1.531 2.735 1.00 0.00 C ATOM 379 O LEU A 31 -8.313 -1.993 1.610 1.00 0.00 O ATOM 380 CB LEU A 31 -6.329 -2.905 3.541 1.00 0.00 C ATOM 381 CG LEU A 31 -5.504 -3.084 4.820 1.00 0.00 C ATOM 382 CD1 LEU A 31 -4.692 -4.379 4.735 1.00 0.00 C ATOM 383 CD2 LEU A 31 -4.551 -1.893 4.988 1.00 0.00 C ATOM 0 H LEU A 31 -8.388 -4.324 3.560 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.639 -1.660 4.755 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.443 -3.862 3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.812 -2.237 2.852 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.176 -3.136 5.676 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.107 -4.502 5.646 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.369 -5.226 4.621 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.021 -4.332 3.877 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.965 -2.022 5.898 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.881 -1.839 4.130 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.129 -0.971 5.056 1.00 0.00 H new ATOM 395 N THR A 32 -8.752 -0.343 3.005 1.00 0.00 N ATOM 396 CA THR A 32 -9.351 0.489 1.922 1.00 0.00 C ATOM 397 C THR A 32 -8.696 1.870 1.851 1.00 0.00 C ATOM 398 O THR A 32 -9.317 2.822 1.413 1.00 0.00 O ATOM 399 CB THR A 32 -10.826 0.626 2.305 1.00 0.00 C ATOM 400 OG1 THR A 32 -10.923 1.064 3.654 1.00 0.00 O ATOM 401 CG2 THR A 32 -11.526 -0.727 2.155 1.00 0.00 C ATOM 0 H THR A 32 -8.749 0.087 3.930 1.00 0.00 H new ATOM 0 HA THR A 32 -9.210 0.032 0.943 1.00 0.00 H new ATOM 0 HB THR A 32 -11.305 1.353 1.649 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.867 1.154 3.902 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.576 -0.626 2.429 1.00 0.00 H new ATOM 0 HG22 THR A 32 -11.451 -1.063 1.121 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.050 -1.458 2.809 1.00 0.00 H new ATOM 409 N THR A 33 -7.455 2.002 2.263 1.00 0.00 N ATOM 410 CA THR A 33 -6.791 3.341 2.195 1.00 0.00 C ATOM 411 C THR A 33 -5.266 3.192 2.175 1.00 0.00 C ATOM 412 O THR A 33 -4.696 2.357 2.855 1.00 0.00 O ATOM 413 CB THR A 33 -7.242 4.113 3.452 1.00 0.00 C ATOM 414 OG1 THR A 33 -7.777 3.219 4.423 1.00 0.00 O ATOM 415 CG2 THR A 33 -8.307 5.150 3.076 1.00 0.00 C ATOM 0 H THR A 33 -6.880 1.248 2.639 1.00 0.00 H new ATOM 0 HA THR A 33 -7.070 3.870 1.284 1.00 0.00 H new ATOM 0 HB THR A 33 -6.373 4.618 3.875 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.567 2.296 4.169 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.620 5.691 3.969 1.00 0.00 H new ATOM 0 HG22 THR A 33 -7.892 5.853 2.354 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.168 4.645 2.637 1.00 0.00 H new ATOM 423 N ILE A 34 -4.610 4.018 1.404 1.00 0.00 N ATOM 424 CA ILE A 34 -3.118 3.969 1.326 1.00 0.00 C ATOM 425 C ILE A 34 -2.540 4.335 2.694 1.00 0.00 C ATOM 426 O ILE A 34 -1.579 3.747 3.150 1.00 0.00 O ATOM 427 CB ILE A 34 -2.734 4.992 0.246 1.00 0.00 C ATOM 428 CG1 ILE A 34 -3.210 4.477 -1.115 1.00 0.00 C ATOM 429 CG2 ILE A 34 -1.211 5.176 0.204 1.00 0.00 C ATOM 430 CD1 ILE A 34 -3.108 5.594 -2.153 1.00 0.00 C ATOM 0 H ILE A 34 -5.046 4.731 0.820 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.729 2.983 1.070 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.202 5.949 0.477 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.605 3.624 -1.424 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.240 4.128 -1.042 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.953 5.904 -0.566 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.861 5.533 1.172 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.735 4.222 -0.025 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.448 5.224 -3.120 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.732 6.434 -1.846 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.072 5.922 -2.234 1.00 0.00 H new ATOM 442 N TYR A 35 -3.133 5.303 3.357 1.00 0.00 N ATOM 443 CA TYR A 35 -2.635 5.714 4.709 1.00 0.00 C ATOM 444 C TYR A 35 -2.506 4.497 5.633 1.00 0.00 C ATOM 445 O TYR A 35 -1.750 4.518 6.586 1.00 0.00 O ATOM 446 CB TYR A 35 -3.673 6.701 5.245 1.00 0.00 C ATOM 447 CG TYR A 35 -3.429 8.053 4.621 1.00 0.00 C ATOM 448 CD1 TYR A 35 -2.520 8.940 5.211 1.00 0.00 C ATOM 449 CD2 TYR A 35 -4.101 8.418 3.449 1.00 0.00 C ATOM 450 CE1 TYR A 35 -2.283 10.191 4.629 1.00 0.00 C ATOM 451 CE2 TYR A 35 -3.865 9.669 2.867 1.00 0.00 C ATOM 452 CZ TYR A 35 -2.955 10.556 3.457 1.00 0.00 C ATOM 453 OH TYR A 35 -2.720 11.787 2.881 1.00 0.00 O ATOM 0 H TYR A 35 -3.941 5.826 3.019 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.644 6.166 4.655 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -4.679 6.354 5.011 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -3.604 6.769 6.331 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.001 8.659 6.116 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.802 7.734 2.993 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.582 10.874 5.084 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.384 9.951 1.963 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.267 11.880 2.073 1.00 0.00 H new ATOM 463 N GLN A 36 -3.218 3.434 5.345 1.00 0.00 N ATOM 464 CA GLN A 36 -3.109 2.215 6.194 1.00 0.00 C ATOM 465 C GLN A 36 -1.725 1.589 6.001 1.00 0.00 C ATOM 466 O GLN A 36 -1.129 1.079 6.931 1.00 0.00 O ATOM 467 CB GLN A 36 -4.182 1.251 5.673 1.00 0.00 C ATOM 468 CG GLN A 36 -5.559 1.910 5.742 1.00 0.00 C ATOM 469 CD GLN A 36 -6.635 0.827 5.838 1.00 0.00 C ATOM 470 OE1 GLN A 36 -7.521 0.758 5.010 1.00 0.00 O ATOM 471 NE2 GLN A 36 -6.594 -0.031 6.821 1.00 0.00 N ATOM 0 H GLN A 36 -3.866 3.362 4.561 1.00 0.00 H new ATOM 0 HA GLN A 36 -3.243 2.439 7.252 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -3.958 0.966 4.645 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.178 0.336 6.265 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.615 2.572 6.606 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.725 2.526 4.858 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.850 0.026 7.517 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.305 -0.758 6.893 1.00 0.00 H new ATOM 480 N ILE A 37 -1.221 1.607 4.787 1.00 0.00 N ATOM 481 CA ILE A 37 0.118 0.991 4.517 1.00 0.00 C ATOM 482 C ILE A 37 1.168 2.035 4.094 1.00 0.00 C ATOM 483 O ILE A 37 2.183 1.682 3.520 1.00 0.00 O ATOM 484 CB ILE A 37 -0.123 -0.010 3.378 1.00 0.00 C ATOM 485 CG1 ILE A 37 -0.660 0.724 2.144 1.00 0.00 C ATOM 486 CG2 ILE A 37 -1.141 -1.062 3.825 1.00 0.00 C ATOM 487 CD1 ILE A 37 -0.623 -0.214 0.936 1.00 0.00 C ATOM 0 H ILE A 37 -1.679 2.021 3.975 1.00 0.00 H new ATOM 0 HA ILE A 37 0.515 0.521 5.417 1.00 0.00 H new ATOM 0 HB ILE A 37 0.819 -0.497 3.127 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.680 1.062 2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.060 1.612 1.946 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.311 -1.771 3.015 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.758 -1.592 4.697 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.081 -0.573 4.082 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.005 0.308 0.058 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.404 -0.530 0.752 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.242 -1.089 1.136 1.00 0.00 H new ATOM 499 N GLU A 38 0.953 3.302 4.368 1.00 0.00 N ATOM 500 CA GLU A 38 1.973 4.330 3.970 1.00 0.00 C ATOM 501 C GLU A 38 3.318 4.041 4.642 1.00 0.00 C ATOM 502 O GLU A 38 4.366 4.347 4.103 1.00 0.00 O ATOM 503 CB GLU A 38 1.433 5.687 4.433 1.00 0.00 C ATOM 504 CG GLU A 38 0.495 6.264 3.367 1.00 0.00 C ATOM 505 CD GLU A 38 0.064 7.689 3.752 1.00 0.00 C ATOM 506 OE1 GLU A 38 0.331 8.100 4.871 1.00 0.00 O ATOM 507 OE2 GLU A 38 -0.531 8.348 2.914 1.00 0.00 O ATOM 0 H GLU A 38 0.127 3.666 4.843 1.00 0.00 H new ATOM 0 HA GLU A 38 2.137 4.317 2.892 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.900 5.574 5.377 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.259 6.375 4.614 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.997 6.277 2.400 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.383 5.627 3.262 1.00 0.00 H new ATOM 514 N HIS A 39 3.296 3.456 5.814 1.00 0.00 N ATOM 515 CA HIS A 39 4.575 3.145 6.525 1.00 0.00 C ATOM 516 C HIS A 39 4.923 1.649 6.428 1.00 0.00 C ATOM 517 O HIS A 39 5.982 1.231 6.856 1.00 0.00 O ATOM 518 CB HIS A 39 4.316 3.535 7.980 1.00 0.00 C ATOM 519 CG HIS A 39 4.169 5.029 8.083 1.00 0.00 C ATOM 520 ND1 HIS A 39 5.257 5.885 8.021 1.00 0.00 N ATOM 521 CD2 HIS A 39 3.068 5.832 8.247 1.00 0.00 C ATOM 522 CE1 HIS A 39 4.792 7.141 8.146 1.00 0.00 C ATOM 523 NE2 HIS A 39 3.463 7.166 8.286 1.00 0.00 N ATOM 0 H HIS A 39 2.448 3.180 6.309 1.00 0.00 H new ATOM 0 HA HIS A 39 5.417 3.682 6.089 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.413 3.045 8.343 1.00 0.00 H new ATOM 0 HB3 HIS A 39 5.138 3.196 8.610 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.050 5.482 8.333 1.00 0.00 H new ATOM 0 HE1 HIS A 39 5.417 8.022 8.135 1.00 0.00 H new ATOM 0 HE2 HIS A 39 2.867 7.986 8.397 1.00 0.00 H new ATOM 531 N TYR A 40 4.044 0.839 5.882 1.00 0.00 N ATOM 532 CA TYR A 40 4.335 -0.629 5.778 1.00 0.00 C ATOM 533 C TYR A 40 5.615 -0.872 4.971 1.00 0.00 C ATOM 534 O TYR A 40 5.907 -0.171 4.021 1.00 0.00 O ATOM 535 CB TYR A 40 3.125 -1.236 5.059 1.00 0.00 C ATOM 536 CG TYR A 40 2.162 -1.807 6.074 1.00 0.00 C ATOM 537 CD1 TYR A 40 1.607 -0.983 7.061 1.00 0.00 C ATOM 538 CD2 TYR A 40 1.827 -3.167 6.030 1.00 0.00 C ATOM 539 CE1 TYR A 40 0.718 -1.517 8.002 1.00 0.00 C ATOM 540 CE2 TYR A 40 0.939 -3.701 6.971 1.00 0.00 C ATOM 541 CZ TYR A 40 0.384 -2.877 7.956 1.00 0.00 C ATOM 542 OH TYR A 40 -0.491 -3.403 8.884 1.00 0.00 O ATOM 0 H TYR A 40 3.142 1.129 5.505 1.00 0.00 H new ATOM 0 HA TYR A 40 4.492 -1.078 6.759 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.627 -0.474 4.459 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.452 -2.018 4.374 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.865 0.065 7.096 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.254 -3.804 5.269 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.290 -0.881 8.763 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.682 -4.749 6.937 1.00 0.00 H new ATOM 0 HH TYR A 40 -0.616 -4.359 8.710 1.00 0.00 H new ATOM 552 N SER A 41 6.376 -1.870 5.348 1.00 0.00 N ATOM 553 CA SER A 41 7.644 -2.186 4.619 1.00 0.00 C ATOM 554 C SER A 41 7.453 -3.427 3.738 1.00 0.00 C ATOM 555 O SER A 41 6.407 -4.044 3.746 1.00 0.00 O ATOM 556 CB SER A 41 8.674 -2.459 5.714 1.00 0.00 C ATOM 557 OG SER A 41 8.917 -1.261 6.441 1.00 0.00 O ATOM 0 H SER A 41 6.171 -2.484 6.136 1.00 0.00 H new ATOM 0 HA SER A 41 7.955 -1.374 3.961 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.311 -3.238 6.385 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.601 -2.825 5.274 1.00 0.00 H new ATOM 0 HG SER A 41 9.576 -1.434 7.145 1.00 0.00 H new ATOM 563 N MET A 42 8.454 -3.786 2.972 1.00 0.00 N ATOM 564 CA MET A 42 8.334 -4.985 2.078 1.00 0.00 C ATOM 565 C MET A 42 8.075 -6.260 2.892 1.00 0.00 C ATOM 566 O MET A 42 7.267 -7.090 2.520 1.00 0.00 O ATOM 567 CB MET A 42 9.687 -5.093 1.369 1.00 0.00 C ATOM 568 CG MET A 42 9.847 -3.944 0.373 1.00 0.00 C ATOM 569 SD MET A 42 11.453 -4.091 -0.453 1.00 0.00 S ATOM 570 CE MET A 42 11.249 -2.712 -1.605 1.00 0.00 C ATOM 0 H MET A 42 9.350 -3.302 2.926 1.00 0.00 H new ATOM 0 HA MET A 42 7.501 -4.878 1.383 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.494 -5.066 2.101 1.00 0.00 H new ATOM 0 HB3 MET A 42 9.760 -6.049 0.850 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.043 -3.970 -0.362 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.776 -2.987 0.889 1.00 0.00 H new ATOM 0 HE1 MET A 42 11.592 -3.011 -2.595 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.197 -2.432 -1.655 1.00 0.00 H new ATOM 0 HE3 MET A 42 11.835 -1.860 -1.260 1.00 0.00 H new ATOM 580 N ASP A 43 8.766 -6.423 3.989 1.00 0.00 N ATOM 581 CA ASP A 43 8.584 -7.649 4.834 1.00 0.00 C ATOM 582 C ASP A 43 7.217 -7.639 5.528 1.00 0.00 C ATOM 583 O ASP A 43 6.567 -8.657 5.662 1.00 0.00 O ATOM 584 CB ASP A 43 9.710 -7.591 5.871 1.00 0.00 C ATOM 585 CG ASP A 43 11.057 -7.844 5.187 1.00 0.00 C ATOM 586 OD1 ASP A 43 11.075 -8.553 4.193 1.00 0.00 O ATOM 587 OD2 ASP A 43 12.051 -7.327 5.671 1.00 0.00 O ATOM 0 H ASP A 43 9.454 -5.758 4.342 1.00 0.00 H new ATOM 0 HA ASP A 43 8.621 -8.559 4.236 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.717 -6.617 6.360 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.540 -8.336 6.648 1.00 0.00 H new ATOM 592 N ASP A 44 6.799 -6.492 5.985 1.00 0.00 N ATOM 593 CA ASP A 44 5.487 -6.382 6.700 1.00 0.00 C ATOM 594 C ASP A 44 4.329 -6.782 5.782 1.00 0.00 C ATOM 595 O ASP A 44 3.375 -7.410 6.205 1.00 0.00 O ATOM 596 CB ASP A 44 5.364 -4.905 7.081 1.00 0.00 C ATOM 597 CG ASP A 44 6.378 -4.561 8.177 1.00 0.00 C ATOM 598 OD1 ASP A 44 6.759 -5.456 8.916 1.00 0.00 O ATOM 599 OD2 ASP A 44 6.761 -3.405 8.257 1.00 0.00 O ATOM 0 H ASP A 44 7.312 -5.615 5.895 1.00 0.00 H new ATOM 0 HA ASP A 44 5.446 -7.042 7.567 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.536 -4.279 6.205 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.353 -4.694 7.430 1.00 0.00 H new ATOM 604 N LEU A 45 4.399 -6.402 4.535 1.00 0.00 N ATOM 605 CA LEU A 45 3.299 -6.728 3.573 1.00 0.00 C ATOM 606 C LEU A 45 3.123 -8.247 3.416 1.00 0.00 C ATOM 607 O LEU A 45 2.106 -8.707 2.933 1.00 0.00 O ATOM 608 CB LEU A 45 3.730 -6.093 2.249 1.00 0.00 C ATOM 609 CG LEU A 45 2.528 -5.994 1.307 1.00 0.00 C ATOM 610 CD1 LEU A 45 1.481 -5.045 1.903 1.00 0.00 C ATOM 611 CD2 LEU A 45 2.990 -5.454 -0.053 1.00 0.00 C ATOM 0 H LEU A 45 5.176 -5.875 4.135 1.00 0.00 H new ATOM 0 HA LEU A 45 2.337 -6.349 3.919 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.146 -5.102 2.429 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.517 -6.690 1.788 1.00 0.00 H new ATOM 0 HG LEU A 45 2.087 -6.983 1.178 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.627 -4.977 1.230 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.152 -5.427 2.869 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.919 -4.056 2.034 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.135 -5.383 -0.726 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.432 -4.466 0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.732 -6.129 -0.480 1.00 0.00 H new ATOM 623 N ALA A 46 4.101 -9.027 3.810 1.00 0.00 N ATOM 624 CA ALA A 46 3.984 -10.519 3.670 1.00 0.00 C ATOM 625 C ALA A 46 2.712 -11.033 4.363 1.00 0.00 C ATOM 626 O ALA A 46 1.956 -11.795 3.792 1.00 0.00 O ATOM 627 CB ALA A 46 5.225 -11.087 4.361 1.00 0.00 C ATOM 0 H ALA A 46 4.975 -8.699 4.222 1.00 0.00 H new ATOM 0 HA ALA A 46 3.919 -10.820 2.624 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.210 -12.175 4.299 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.121 -10.708 3.869 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.230 -10.783 5.408 1.00 0.00 H new ATOM 633 N SER A 47 2.480 -10.635 5.592 1.00 0.00 N ATOM 634 CA SER A 47 1.264 -11.113 6.336 1.00 0.00 C ATOM 635 C SER A 47 -0.007 -10.925 5.492 1.00 0.00 C ATOM 636 O SER A 47 -0.969 -11.654 5.640 1.00 0.00 O ATOM 637 CB SER A 47 1.201 -10.255 7.599 1.00 0.00 C ATOM 638 OG SER A 47 0.244 -10.807 8.494 1.00 0.00 O ATOM 0 H SER A 47 3.081 -9.998 6.115 1.00 0.00 H new ATOM 0 HA SER A 47 1.327 -12.176 6.567 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.181 -10.215 8.075 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.929 -9.231 7.344 1.00 0.00 H new ATOM 0 HG SER A 47 0.202 -10.260 9.306 1.00 0.00 H new ATOM 644 N LEU A 48 -0.017 -9.949 4.615 1.00 0.00 N ATOM 645 CA LEU A 48 -1.227 -9.705 3.762 1.00 0.00 C ATOM 646 C LEU A 48 -1.380 -10.773 2.659 1.00 0.00 C ATOM 647 O LEU A 48 -2.299 -10.701 1.871 1.00 0.00 O ATOM 648 CB LEU A 48 -1.012 -8.328 3.139 1.00 0.00 C ATOM 649 CG LEU A 48 -2.369 -7.639 2.958 1.00 0.00 C ATOM 650 CD1 LEU A 48 -2.808 -7.011 4.283 1.00 0.00 C ATOM 651 CD2 LEU A 48 -2.254 -6.545 1.892 1.00 0.00 C ATOM 0 H LEU A 48 0.761 -9.310 4.452 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.138 -9.756 4.358 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.366 -7.724 3.777 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.509 -8.425 2.177 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.106 -8.378 2.643 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.773 -6.522 4.152 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.895 -7.788 5.043 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.069 -6.276 4.600 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.220 -6.057 1.766 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.514 -5.809 2.205 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.946 -6.990 0.946 1.00 0.00 H new ATOM 663 N LYS A 49 -0.495 -11.759 2.610 1.00 0.00 N ATOM 664 CA LYS A 49 -0.550 -12.883 1.591 1.00 0.00 C ATOM 665 C LYS A 49 -0.007 -12.459 0.221 1.00 0.00 C ATOM 666 O LYS A 49 -0.040 -13.238 -0.715 1.00 0.00 O ATOM 667 CB LYS A 49 -2.013 -13.348 1.454 1.00 0.00 C ATOM 668 CG LYS A 49 -2.624 -13.583 2.837 1.00 0.00 C ATOM 669 CD LYS A 49 -3.741 -14.624 2.729 1.00 0.00 C ATOM 670 CE LYS A 49 -5.012 -13.962 2.192 1.00 0.00 C ATOM 671 NZ LYS A 49 -6.035 -15.045 2.180 1.00 0.00 N ATOM 0 H LYS A 49 0.290 -11.833 3.257 1.00 0.00 H new ATOM 0 HA LYS A 49 0.085 -13.695 1.944 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.592 -12.598 0.915 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.057 -14.266 0.868 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.858 -13.927 3.532 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.020 -12.649 3.235 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.434 -15.434 2.067 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -3.935 -15.067 3.706 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.323 -13.132 2.827 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.854 -13.557 1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.936 -14.668 1.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.715 -15.818 1.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.169 -15.406 3.146 1.00 0.00 H new ATOM 685 N ILE A 50 0.514 -11.265 0.088 1.00 0.00 N ATOM 686 CA ILE A 50 1.080 -10.847 -1.234 1.00 0.00 C ATOM 687 C ILE A 50 2.463 -11.485 -1.442 1.00 0.00 C ATOM 688 O ILE A 50 3.230 -11.602 -0.506 1.00 0.00 O ATOM 689 CB ILE A 50 1.186 -9.319 -1.170 1.00 0.00 C ATOM 690 CG1 ILE A 50 -0.209 -8.724 -0.946 1.00 0.00 C ATOM 691 CG2 ILE A 50 1.757 -8.789 -2.491 1.00 0.00 C ATOM 692 CD1 ILE A 50 -0.108 -7.203 -0.803 1.00 0.00 C ATOM 0 H ILE A 50 0.573 -10.567 0.829 1.00 0.00 H new ATOM 0 HA ILE A 50 0.455 -11.167 -2.068 1.00 0.00 H new ATOM 0 HB ILE A 50 1.844 -9.034 -0.349 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.861 -8.977 -1.782 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.658 -9.154 -0.050 1.00 0.00 H new ATOM 0 HG21 ILE A 50 1.832 -7.703 -2.445 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.747 -9.215 -2.656 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.098 -9.073 -3.312 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.102 -6.786 -0.644 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.528 -6.959 0.048 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.322 -6.780 -1.711 1.00 0.00 H new ATOM 704 N PRO A 51 2.748 -11.856 -2.671 1.00 0.00 N ATOM 705 CA PRO A 51 4.087 -12.455 -2.941 1.00 0.00 C ATOM 706 C PRO A 51 5.147 -11.349 -2.898 1.00 0.00 C ATOM 707 O PRO A 51 4.818 -10.178 -2.934 1.00 0.00 O ATOM 708 CB PRO A 51 3.962 -13.032 -4.348 1.00 0.00 C ATOM 709 CG PRO A 51 2.881 -12.233 -4.992 1.00 0.00 C ATOM 710 CD PRO A 51 1.932 -11.821 -3.898 1.00 0.00 C ATOM 0 HA PRO A 51 4.380 -13.214 -2.215 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.900 -12.944 -4.897 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.708 -14.092 -4.320 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.294 -11.358 -5.495 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.365 -12.822 -5.750 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.527 -10.825 -4.078 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.084 -12.502 -3.831 1.00 0.00 H new ATOM 718 N GLU A 52 6.410 -11.697 -2.828 1.00 0.00 N ATOM 719 CA GLU A 52 7.478 -10.644 -2.790 1.00 0.00 C ATOM 720 C GLU A 52 7.560 -9.925 -4.143 1.00 0.00 C ATOM 721 O GLU A 52 8.076 -8.828 -4.245 1.00 0.00 O ATOM 722 CB GLU A 52 8.778 -11.402 -2.509 1.00 0.00 C ATOM 723 CG GLU A 52 8.755 -11.939 -1.074 1.00 0.00 C ATOM 724 CD GLU A 52 10.051 -12.704 -0.767 1.00 0.00 C ATOM 725 OE1 GLU A 52 10.820 -12.945 -1.686 1.00 0.00 O ATOM 726 OE2 GLU A 52 10.251 -13.039 0.389 1.00 0.00 O ATOM 0 H GLU A 52 6.748 -12.659 -2.796 1.00 0.00 H new ATOM 0 HA GLU A 52 7.279 -9.884 -2.035 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.892 -12.225 -3.215 1.00 0.00 H new ATOM 0 HB3 GLU A 52 9.634 -10.742 -2.648 1.00 0.00 H new ATOM 0 HG2 GLU A 52 8.638 -11.113 -0.372 1.00 0.00 H new ATOM 0 HG3 GLU A 52 7.896 -12.597 -0.939 1.00 0.00 H new ATOM 733 N GLN A 53 7.060 -10.544 -5.181 1.00 0.00 N ATOM 734 CA GLN A 53 7.101 -9.921 -6.544 1.00 0.00 C ATOM 735 C GLN A 53 6.322 -8.618 -6.546 1.00 0.00 C ATOM 736 O GLN A 53 6.686 -7.643 -7.185 1.00 0.00 O ATOM 737 CB GLN A 53 6.371 -10.909 -7.456 1.00 0.00 C ATOM 738 CG GLN A 53 7.029 -12.285 -7.374 1.00 0.00 C ATOM 739 CD GLN A 53 7.267 -12.840 -8.782 1.00 0.00 C ATOM 740 OE1 GLN A 53 8.229 -12.486 -9.434 1.00 0.00 O ATOM 741 NE2 GLN A 53 6.421 -13.698 -9.283 1.00 0.00 N ATOM 0 H GLN A 53 6.620 -11.464 -5.145 1.00 0.00 H new ATOM 0 HA GLN A 53 8.125 -9.717 -6.858 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.324 -10.980 -7.163 1.00 0.00 H new ATOM 0 HB3 GLN A 53 6.391 -10.549 -8.485 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.976 -12.213 -6.839 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.394 -12.967 -6.808 1.00 0.00 H new ATOM 0 HE21 GLN A 53 5.613 -13.996 -8.737 1.00 0.00 H new ATOM 0 HE22 GLN A 53 6.568 -14.071 -10.221 1.00 0.00 H new ATOM 750 N PHE A 54 5.257 -8.602 -5.811 1.00 0.00 N ATOM 751 CA PHE A 54 4.417 -7.374 -5.728 1.00 0.00 C ATOM 752 C PHE A 54 4.674 -6.591 -4.430 1.00 0.00 C ATOM 753 O PHE A 54 4.131 -5.519 -4.248 1.00 0.00 O ATOM 754 CB PHE A 54 2.975 -7.877 -5.788 1.00 0.00 C ATOM 755 CG PHE A 54 2.603 -8.135 -7.229 1.00 0.00 C ATOM 756 CD1 PHE A 54 2.195 -7.072 -8.042 1.00 0.00 C ATOM 757 CD2 PHE A 54 2.668 -9.432 -7.753 1.00 0.00 C ATOM 758 CE1 PHE A 54 1.852 -7.302 -9.379 1.00 0.00 C ATOM 759 CE2 PHE A 54 2.324 -9.663 -9.091 1.00 0.00 C ATOM 760 CZ PHE A 54 1.917 -8.597 -9.904 1.00 0.00 C ATOM 0 H PHE A 54 4.924 -9.391 -5.257 1.00 0.00 H new ATOM 0 HA PHE A 54 4.646 -6.679 -6.536 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.870 -8.791 -5.203 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.301 -7.140 -5.351 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.145 -6.072 -7.637 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.983 -10.253 -7.126 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.537 -6.480 -10.005 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.373 -10.663 -9.496 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.653 -8.775 -10.936 1.00 0.00 H new ATOM 770 N ARG A 55 5.493 -7.096 -3.532 1.00 0.00 N ATOM 771 CA ARG A 55 5.763 -6.331 -2.271 1.00 0.00 C ATOM 772 C ARG A 55 6.623 -5.101 -2.569 1.00 0.00 C ATOM 773 O ARG A 55 6.384 -4.030 -2.042 1.00 0.00 O ATOM 774 CB ARG A 55 6.499 -7.295 -1.333 1.00 0.00 C ATOM 775 CG ARG A 55 5.481 -8.110 -0.522 1.00 0.00 C ATOM 776 CD ARG A 55 6.197 -8.894 0.589 1.00 0.00 C ATOM 777 NE ARG A 55 5.889 -10.331 0.324 1.00 0.00 N ATOM 778 CZ ARG A 55 6.242 -11.245 1.187 1.00 0.00 C ATOM 779 NH1 ARG A 55 7.405 -11.174 1.776 1.00 0.00 N ATOM 780 NH2 ARG A 55 5.432 -12.232 1.461 1.00 0.00 N ATOM 0 H ARG A 55 5.978 -7.989 -3.616 1.00 0.00 H new ATOM 0 HA ARG A 55 4.839 -5.972 -1.817 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.136 -7.964 -1.911 1.00 0.00 H new ATOM 0 HB3 ARG A 55 7.150 -6.737 -0.660 1.00 0.00 H new ATOM 0 HG2 ARG A 55 4.736 -7.445 -0.086 1.00 0.00 H new ATOM 0 HG3 ARG A 55 4.949 -8.798 -1.179 1.00 0.00 H new ATOM 0 HD2 ARG A 55 7.272 -8.712 0.568 1.00 0.00 H new ATOM 0 HD3 ARG A 55 5.842 -8.592 1.574 1.00 0.00 H new ATOM 0 HE ARG A 55 5.403 -10.599 -0.532 1.00 0.00 H new ATOM 0 HH11 ARG A 55 8.039 -10.404 1.562 1.00 0.00 H new ATOM 0 HH12 ARG A 55 7.680 -11.889 2.450 1.00 0.00 H new ATOM 0 HH21 ARG A 55 4.523 -12.289 1.001 1.00 0.00 H new ATOM 0 HH22 ARG A 55 5.708 -12.946 2.135 1.00 0.00 H new ATOM 794 N HIS A 56 7.621 -5.240 -3.411 1.00 0.00 N ATOM 795 CA HIS A 56 8.491 -4.070 -3.738 1.00 0.00 C ATOM 796 C HIS A 56 7.845 -3.217 -4.835 1.00 0.00 C ATOM 797 O HIS A 56 8.060 -2.022 -4.908 1.00 0.00 O ATOM 798 CB HIS A 56 9.824 -4.663 -4.216 1.00 0.00 C ATOM 799 CG HIS A 56 9.617 -5.498 -5.454 1.00 0.00 C ATOM 800 ND1 HIS A 56 9.691 -6.881 -5.437 1.00 0.00 N ATOM 801 CD2 HIS A 56 9.346 -5.154 -6.756 1.00 0.00 C ATOM 802 CE1 HIS A 56 9.473 -7.314 -6.692 1.00 0.00 C ATOM 803 NE2 HIS A 56 9.256 -6.303 -7.535 1.00 0.00 N ATOM 0 H HIS A 56 7.868 -6.110 -3.883 1.00 0.00 H new ATOM 0 HA HIS A 56 8.635 -3.417 -2.877 1.00 0.00 H new ATOM 0 HB2 HIS A 56 10.531 -3.861 -4.426 1.00 0.00 H new ATOM 0 HB3 HIS A 56 10.261 -5.275 -3.426 1.00 0.00 H new ATOM 0 HD1 HIS A 56 9.877 -7.465 -4.622 1.00 0.00 H new ATOM 0 HD2 HIS A 56 9.222 -4.145 -7.120 1.00 0.00 H new ATOM 0 HE1 HIS A 56 9.474 -8.354 -6.982 1.00 0.00 H new ATOM 811 N ALA A 57 7.063 -3.828 -5.691 1.00 0.00 N ATOM 812 CA ALA A 57 6.408 -3.053 -6.792 1.00 0.00 C ATOM 813 C ALA A 57 5.367 -2.077 -6.230 1.00 0.00 C ATOM 814 O ALA A 57 5.338 -0.913 -6.589 1.00 0.00 O ATOM 815 CB ALA A 57 5.729 -4.105 -7.670 1.00 0.00 C ATOM 0 H ALA A 57 6.850 -4.825 -5.676 1.00 0.00 H new ATOM 0 HA ALA A 57 7.129 -2.454 -7.347 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.225 -3.614 -8.502 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.479 -4.795 -8.056 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.999 -4.657 -7.078 1.00 0.00 H new ATOM 821 N ILE A 58 4.514 -2.543 -5.355 1.00 0.00 N ATOM 822 CA ILE A 58 3.466 -1.648 -4.766 1.00 0.00 C ATOM 823 C ILE A 58 4.086 -0.713 -3.719 1.00 0.00 C ATOM 824 O ILE A 58 3.747 0.451 -3.633 1.00 0.00 O ATOM 825 CB ILE A 58 2.452 -2.596 -4.115 1.00 0.00 C ATOM 826 CG1 ILE A 58 1.863 -3.526 -5.180 1.00 0.00 C ATOM 827 CG2 ILE A 58 1.321 -1.780 -3.481 1.00 0.00 C ATOM 828 CD1 ILE A 58 1.061 -4.638 -4.501 1.00 0.00 C ATOM 0 H ILE A 58 4.496 -3.506 -5.020 1.00 0.00 H new ATOM 0 HA ILE A 58 3.001 -1.010 -5.517 1.00 0.00 H new ATOM 0 HB ILE A 58 2.953 -3.187 -3.348 1.00 0.00 H new ATOM 0 HG12 ILE A 58 1.221 -2.961 -5.856 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.662 -3.956 -5.784 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.601 -2.455 -3.018 1.00 0.00 H new ATOM 0 HG22 ILE A 58 1.733 -1.114 -2.723 1.00 0.00 H new ATOM 0 HG23 ILE A 58 0.823 -1.189 -4.250 1.00 0.00 H new ATOM 0 HD11 ILE A 58 0.642 -5.299 -5.259 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.716 -5.209 -3.843 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.253 -4.199 -3.916 1.00 0.00 H new ATOM 840 N TRP A 59 4.976 -1.230 -2.915 1.00 0.00 N ATOM 841 CA TRP A 59 5.617 -0.401 -1.844 1.00 0.00 C ATOM 842 C TRP A 59 6.365 0.794 -2.446 1.00 0.00 C ATOM 843 O TRP A 59 6.425 1.855 -1.855 1.00 0.00 O ATOM 844 CB TRP A 59 6.591 -1.347 -1.133 1.00 0.00 C ATOM 845 CG TRP A 59 7.252 -0.629 0.003 1.00 0.00 C ATOM 846 CD1 TRP A 59 6.730 -0.495 1.244 1.00 0.00 C ATOM 847 CD2 TRP A 59 8.539 0.054 0.024 1.00 0.00 C ATOM 848 NE1 TRP A 59 7.615 0.225 2.026 1.00 0.00 N ATOM 849 CE2 TRP A 59 8.746 0.585 1.319 1.00 0.00 C ATOM 850 CE3 TRP A 59 9.539 0.261 -0.944 1.00 0.00 C ATOM 851 CZ2 TRP A 59 9.903 1.295 1.643 1.00 0.00 C ATOM 852 CZ3 TRP A 59 10.704 0.976 -0.621 1.00 0.00 C ATOM 853 CH2 TRP A 59 10.885 1.491 0.669 1.00 0.00 C ATOM 0 H TRP A 59 5.291 -2.199 -2.952 1.00 0.00 H new ATOM 0 HA TRP A 59 4.877 0.015 -1.160 1.00 0.00 H new ATOM 0 HB2 TRP A 59 6.058 -2.222 -0.762 1.00 0.00 H new ATOM 0 HB3 TRP A 59 7.343 -1.706 -1.836 1.00 0.00 H new ATOM 0 HD1 TRP A 59 5.778 -0.886 1.571 1.00 0.00 H new ATOM 0 HE1 TRP A 59 7.452 0.461 3.005 1.00 0.00 H new ATOM 0 HE3 TRP A 59 9.410 -0.132 -1.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 10.038 1.690 2.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 11.465 1.130 -1.372 1.00 0.00 H new ATOM 0 HH2 TRP A 59 11.783 2.039 0.911 1.00 0.00 H new ATOM 864 N LYS A 60 6.953 0.623 -3.601 1.00 0.00 N ATOM 865 CA LYS A 60 7.720 1.745 -4.228 1.00 0.00 C ATOM 866 C LYS A 60 6.808 2.952 -4.471 1.00 0.00 C ATOM 867 O LYS A 60 7.204 4.085 -4.269 1.00 0.00 O ATOM 868 CB LYS A 60 8.224 1.192 -5.562 1.00 0.00 C ATOM 869 CG LYS A 60 9.177 2.200 -6.207 1.00 0.00 C ATOM 870 CD LYS A 60 9.666 1.650 -7.549 1.00 0.00 C ATOM 871 CE LYS A 60 10.626 2.652 -8.193 1.00 0.00 C ATOM 872 NZ LYS A 60 11.295 1.893 -9.285 1.00 0.00 N ATOM 0 H LYS A 60 6.937 -0.244 -4.139 1.00 0.00 H new ATOM 0 HA LYS A 60 8.534 2.084 -3.588 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.735 0.242 -5.404 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.383 0.994 -6.227 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.670 3.153 -6.355 1.00 0.00 H new ATOM 0 HG3 LYS A 60 10.025 2.389 -5.548 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.168 0.694 -7.401 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.818 1.467 -8.209 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.091 3.517 -8.584 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.351 3.026 -7.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.970 2.513 -9.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.802 1.079 -8.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.581 1.556 -9.961 1.00 0.00 H new ATOM 886 N GLY A 61 5.593 2.722 -4.900 1.00 0.00 N ATOM 887 CA GLY A 61 4.654 3.857 -5.153 1.00 0.00 C ATOM 888 C GLY A 61 4.237 4.497 -3.824 1.00 0.00 C ATOM 889 O GLY A 61 3.952 5.678 -3.760 1.00 0.00 O ATOM 0 H GLY A 61 5.210 1.795 -5.086 1.00 0.00 H new ATOM 0 HA2 GLY A 61 5.132 4.601 -5.790 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.773 3.499 -5.686 1.00 0.00 H new ATOM 893 N ILE A 62 4.180 3.720 -2.772 1.00 0.00 N ATOM 894 CA ILE A 62 3.757 4.271 -1.446 1.00 0.00 C ATOM 895 C ILE A 62 4.710 5.381 -0.985 1.00 0.00 C ATOM 896 O ILE A 62 4.274 6.423 -0.531 1.00 0.00 O ATOM 897 CB ILE A 62 3.824 3.068 -0.499 1.00 0.00 C ATOM 898 CG1 ILE A 62 2.835 1.991 -0.987 1.00 0.00 C ATOM 899 CG2 ILE A 62 3.489 3.497 0.940 1.00 0.00 C ATOM 900 CD1 ILE A 62 1.382 2.435 -0.765 1.00 0.00 C ATOM 0 H ILE A 62 4.408 2.726 -2.773 1.00 0.00 H new ATOM 0 HA ILE A 62 2.765 4.721 -1.480 1.00 0.00 H new ATOM 0 HB ILE A 62 4.835 2.659 -0.500 1.00 0.00 H new ATOM 0 HG12 ILE A 62 3.001 1.794 -2.046 1.00 0.00 H new ATOM 0 HG13 ILE A 62 3.018 1.057 -0.456 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.541 2.631 1.599 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.205 4.249 1.271 1.00 0.00 H new ATOM 0 HG23 ILE A 62 2.483 3.916 0.970 1.00 0.00 H new ATOM 0 HD11 ILE A 62 0.706 1.657 -1.118 1.00 0.00 H new ATOM 0 HD12 ILE A 62 1.213 2.608 0.298 1.00 0.00 H new ATOM 0 HD13 ILE A 62 1.195 3.356 -1.317 1.00 0.00 H new ATOM 912 N LEU A 63 5.998 5.169 -1.091 1.00 0.00 N ATOM 913 CA LEU A 63 6.961 6.220 -0.648 1.00 0.00 C ATOM 914 C LEU A 63 6.805 7.470 -1.540 1.00 0.00 C ATOM 915 O LEU A 63 6.861 8.589 -1.068 1.00 0.00 O ATOM 916 CB LEU A 63 8.360 5.532 -0.716 1.00 0.00 C ATOM 917 CG LEU A 63 9.280 6.131 -1.791 1.00 0.00 C ATOM 918 CD1 LEU A 63 9.882 7.440 -1.279 1.00 0.00 C ATOM 919 CD2 LEU A 63 10.410 5.144 -2.097 1.00 0.00 C ATOM 0 H LEU A 63 6.421 4.319 -1.463 1.00 0.00 H new ATOM 0 HA LEU A 63 6.795 6.589 0.364 1.00 0.00 H new ATOM 0 HB2 LEU A 63 8.846 5.616 0.256 1.00 0.00 H new ATOM 0 HB3 LEU A 63 8.225 4.469 -0.914 1.00 0.00 H new ATOM 0 HG LEU A 63 8.703 6.324 -2.695 1.00 0.00 H new ATOM 0 HD11 LEU A 63 10.534 7.864 -2.043 1.00 0.00 H new ATOM 0 HD12 LEU A 63 9.082 8.145 -1.054 1.00 0.00 H new ATOM 0 HD13 LEU A 63 10.460 7.246 -0.375 1.00 0.00 H new ATOM 0 HD21 LEU A 63 11.065 5.566 -2.859 1.00 0.00 H new ATOM 0 HD22 LEU A 63 10.984 4.955 -1.190 1.00 0.00 H new ATOM 0 HD23 LEU A 63 9.987 4.207 -2.460 1.00 0.00 H new ATOM 931 N ASP A 64 6.637 7.280 -2.824 1.00 0.00 N ATOM 932 CA ASP A 64 6.508 8.444 -3.761 1.00 0.00 C ATOM 933 C ASP A 64 5.354 9.366 -3.348 1.00 0.00 C ATOM 934 O ASP A 64 5.449 10.574 -3.462 1.00 0.00 O ATOM 935 CB ASP A 64 6.217 7.819 -5.129 1.00 0.00 C ATOM 936 CG ASP A 64 7.468 7.100 -5.641 1.00 0.00 C ATOM 937 OD1 ASP A 64 8.549 7.637 -5.465 1.00 0.00 O ATOM 938 OD2 ASP A 64 7.321 6.029 -6.206 1.00 0.00 O ATOM 0 H ASP A 64 6.583 6.364 -3.269 1.00 0.00 H new ATOM 0 HA ASP A 64 7.409 9.057 -3.762 1.00 0.00 H new ATOM 0 HB2 ASP A 64 5.388 7.116 -5.050 1.00 0.00 H new ATOM 0 HB3 ASP A 64 5.914 8.591 -5.836 1.00 0.00 H new ATOM 943 N HIS A 65 4.265 8.810 -2.884 1.00 0.00 N ATOM 944 CA HIS A 65 3.098 9.657 -2.478 1.00 0.00 C ATOM 945 C HIS A 65 3.501 10.629 -1.356 1.00 0.00 C ATOM 946 O HIS A 65 3.081 11.770 -1.335 1.00 0.00 O ATOM 947 CB HIS A 65 2.041 8.667 -1.977 1.00 0.00 C ATOM 948 CG HIS A 65 0.800 9.411 -1.561 1.00 0.00 C ATOM 949 ND1 HIS A 65 -0.056 9.992 -2.483 1.00 0.00 N ATOM 950 CD2 HIS A 65 0.262 9.683 -0.328 1.00 0.00 C ATOM 951 CE1 HIS A 65 -1.054 10.578 -1.798 1.00 0.00 C ATOM 952 NE2 HIS A 65 -0.908 10.421 -0.480 1.00 0.00 N ATOM 0 H HIS A 65 4.131 7.806 -2.768 1.00 0.00 H new ATOM 0 HA HIS A 65 2.729 10.266 -3.303 1.00 0.00 H new ATOM 0 HB2 HIS A 65 1.800 7.950 -2.762 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.434 8.097 -1.135 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.683 9.372 0.617 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.873 11.111 -2.258 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.522 10.768 0.257 1.00 0.00 H new ATOM 960 N ARG A 66 4.294 10.176 -0.417 1.00 0.00 N ATOM 961 CA ARG A 66 4.709 11.060 0.718 1.00 0.00 C ATOM 962 C ARG A 66 5.462 12.295 0.200 1.00 0.00 C ATOM 963 O ARG A 66 5.229 13.403 0.643 1.00 0.00 O ATOM 964 CB ARG A 66 5.648 10.191 1.566 1.00 0.00 C ATOM 965 CG ARG A 66 6.130 10.985 2.782 1.00 0.00 C ATOM 966 CD ARG A 66 4.962 11.174 3.748 1.00 0.00 C ATOM 967 NE ARG A 66 5.488 12.064 4.819 1.00 0.00 N ATOM 968 CZ ARG A 66 4.845 13.156 5.130 1.00 0.00 C ATOM 969 NH1 ARG A 66 4.862 14.177 4.318 1.00 0.00 N ATOM 970 NH2 ARG A 66 4.181 13.226 6.252 1.00 0.00 N ATOM 0 H ARG A 66 4.673 9.230 -0.387 1.00 0.00 H new ATOM 0 HA ARG A 66 3.852 11.427 1.282 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.129 9.289 1.891 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.501 9.870 0.968 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.946 10.458 3.276 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.520 11.953 2.469 1.00 0.00 H new ATOM 0 HD2 ARG A 66 4.104 11.623 3.247 1.00 0.00 H new ATOM 0 HD3 ARG A 66 4.629 10.220 4.156 1.00 0.00 H new ATOM 0 HE ARG A 66 6.349 11.821 5.309 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.378 14.122 3.440 1.00 0.00 H new ATOM 0 HH12 ARG A 66 4.359 15.031 4.561 1.00 0.00 H new ATOM 0 HH21 ARG A 66 4.165 12.427 6.886 1.00 0.00 H new ATOM 0 HH22 ARG A 66 3.678 14.080 6.495 1.00 0.00 H new ATOM 984 N GLN A 67 6.372 12.103 -0.717 1.00 0.00 N ATOM 985 CA GLN A 67 7.166 13.251 -1.259 1.00 0.00 C ATOM 986 C GLN A 67 6.255 14.292 -1.907 1.00 0.00 C ATOM 987 O GLN A 67 6.495 15.481 -1.815 1.00 0.00 O ATOM 988 CB GLN A 67 8.095 12.634 -2.305 1.00 0.00 C ATOM 989 CG GLN A 67 9.105 11.720 -1.609 1.00 0.00 C ATOM 990 CD GLN A 67 9.987 11.037 -2.656 1.00 0.00 C ATOM 991 OE1 GLN A 67 10.027 9.825 -2.735 1.00 0.00 O ATOM 992 NE2 GLN A 67 10.696 11.767 -3.472 1.00 0.00 N ATOM 0 H GLN A 67 6.603 11.194 -1.119 1.00 0.00 H new ATOM 0 HA GLN A 67 7.714 13.767 -0.471 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.515 12.067 -3.033 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.616 13.419 -2.854 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.722 12.299 -0.922 1.00 0.00 H new ATOM 0 HG3 GLN A 67 8.583 10.971 -1.014 1.00 0.00 H new ATOM 0 HE21 GLN A 67 10.663 12.784 -3.406 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.284 11.321 -4.176 1.00 0.00 H new ATOM 1001 N LEU A 68 5.221 13.854 -2.571 1.00 0.00 N ATOM 1002 CA LEU A 68 4.298 14.806 -3.243 1.00 0.00 C ATOM 1003 C LEU A 68 3.482 15.599 -2.222 1.00 0.00 C ATOM 1004 O LEU A 68 3.093 16.724 -2.478 1.00 0.00 O ATOM 1005 CB LEU A 68 3.385 13.922 -4.105 1.00 0.00 C ATOM 1006 CG LEU A 68 3.590 14.270 -5.575 1.00 0.00 C ATOM 1007 CD1 LEU A 68 3.481 13.003 -6.429 1.00 0.00 C ATOM 1008 CD2 LEU A 68 2.524 15.275 -6.018 1.00 0.00 C ATOM 0 H LEU A 68 4.976 12.870 -2.676 1.00 0.00 H new ATOM 0 HA LEU A 68 4.836 15.546 -3.836 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.611 12.870 -3.933 1.00 0.00 H new ATOM 0 HB3 LEU A 68 2.343 14.074 -3.825 1.00 0.00 H new ATOM 0 HG LEU A 68 4.580 14.708 -5.704 1.00 0.00 H new ATOM 0 HD11 LEU A 68 3.628 13.258 -7.479 1.00 0.00 H new ATOM 0 HD12 LEU A 68 4.243 12.288 -6.119 1.00 0.00 H new ATOM 0 HD13 LEU A 68 2.494 12.560 -6.298 1.00 0.00 H new ATOM 0 HD21 LEU A 68 2.672 15.523 -7.069 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.534 14.838 -5.884 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.606 16.181 -5.417 1.00 0.00 H new