USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 394 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 10 MET CE :methyl -126:sc= -0.946 (180deg=-6.24!) USER MOD Set 1.2: A 69 HIS : no HD1:sc= -0.0908 K(o=-1,f=-2) USER MOD Set 2.1: A 45 MET CE :methyl 174:sc= -1.82 (180deg=-2.12) USER MOD Set 2.2: A 51 TYR OH : rot 40:sc= 0.00184 USER MOD Single : A 8 LYS NZ :NH3+ -149:sc= -0.16 (180deg=-1.05) USER MOD Single : A 16 TYR OH : rot 110:sc= -0.024 USER MOD Single : A 40 MET CE :methyl -105:sc= -0.0854 (180deg=-1.97!) USER MOD Single : A 42 TYR OH : rot 179:sc= 1.29 USER MOD Single : A 48 GLN : amide:sc= -0.285 X(o=-0.29,f=-0.29) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 65 HIS : no HD1:sc= -1.21 K(o=-1.2,f=-2.3) USER MOD Single : A 70 MET CE :methyl -125:sc= -0.597 (180deg=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.461 -9.461 0.688 1.00 0.00 N ATOM 67 CA LYS A 8 -1.482 -9.286 -0.337 1.00 0.00 C ATOM 68 C LYS A 8 -0.985 -8.370 -1.450 1.00 0.00 C ATOM 69 O LYS A 8 0.008 -7.660 -1.285 1.00 0.00 O ATOM 70 CB LYS A 8 -2.759 -8.711 0.279 1.00 0.00 C ATOM 71 CG LYS A 8 -4.031 -9.178 -0.408 1.00 0.00 C ATOM 72 CD LYS A 8 -5.225 -9.119 0.529 1.00 0.00 C ATOM 73 CE LYS A 8 -5.487 -7.701 1.011 1.00 0.00 C ATOM 74 NZ LYS A 8 -4.757 -7.401 2.274 1.00 0.00 N ATOM 0 HA LYS A 8 -1.701 -10.264 -0.766 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.802 -8.990 1.332 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.713 -7.623 0.239 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.223 -8.556 -1.282 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.898 -10.199 -0.766 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.109 -9.499 0.017 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.048 -9.769 1.386 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.184 -6.993 0.239 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.557 -7.563 1.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.304 -6.719 2.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.631 -8.278 2.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.826 -6.997 2.049 1.00 0.00 H new ATOM 88 N ILE A 9 -1.681 -8.389 -2.582 1.00 0.00 N ATOM 89 CA ILE A 9 -1.310 -7.558 -3.720 1.00 0.00 C ATOM 90 C ILE A 9 -2.429 -6.585 -4.078 1.00 0.00 C ATOM 91 O ILE A 9 -3.556 -6.995 -4.354 1.00 0.00 O ATOM 92 CB ILE A 9 -0.974 -8.413 -4.956 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.019 -9.516 -4.584 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.411 -7.539 -6.067 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.357 -10.438 -5.736 1.00 0.00 C ATOM 0 H ILE A 9 -2.505 -8.971 -2.735 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.424 -6.997 -3.425 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.890 -8.881 -5.317 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.936 -9.058 -4.214 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.395 -10.106 -3.766 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.178 -8.157 -6.934 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.148 -6.786 -6.346 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.497 -7.047 -5.718 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.066 -11.195 -5.400 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.552 -10.924 -6.092 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.801 -9.860 -6.547 1.00 0.00 H new ATOM 107 N MET A 10 -2.109 -5.295 -4.072 1.00 0.00 N ATOM 108 CA MET A 10 -3.087 -4.264 -4.400 1.00 0.00 C ATOM 109 C MET A 10 -2.493 -3.236 -5.358 1.00 0.00 C ATOM 110 O MET A 10 -1.273 -3.117 -5.476 1.00 0.00 O ATOM 111 CB MET A 10 -3.574 -3.570 -3.126 1.00 0.00 C ATOM 112 CG MET A 10 -4.204 -4.519 -2.120 1.00 0.00 C ATOM 113 SD MET A 10 -6.006 -4.441 -2.126 1.00 0.00 S ATOM 114 CE MET A 10 -6.278 -2.842 -1.365 1.00 0.00 C ATOM 0 H MET A 10 -1.181 -4.939 -3.844 1.00 0.00 H new ATOM 0 HA MET A 10 -3.934 -4.744 -4.890 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.733 -3.061 -2.655 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.301 -2.804 -3.395 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.888 -5.538 -2.340 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.837 -4.280 -1.122 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.948 -2.954 -0.513 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.326 -2.433 -1.027 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.726 -2.165 -2.092 1.00 0.00 H new ATOM 124 N ILE A 11 -3.363 -2.497 -6.038 1.00 0.00 N ATOM 125 CA ILE A 11 -2.923 -1.480 -6.985 1.00 0.00 C ATOM 126 C ILE A 11 -3.475 -0.108 -6.612 1.00 0.00 C ATOM 127 O ILE A 11 -4.622 0.017 -6.187 1.00 0.00 O ATOM 128 CB ILE A 11 -3.358 -1.822 -8.422 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.595 -3.047 -8.931 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.133 -0.631 -9.342 1.00 0.00 C ATOM 131 CD1 ILE A 11 -3.155 -3.618 -10.214 1.00 0.00 C ATOM 0 H ILE A 11 -4.376 -2.583 -5.951 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.834 -1.457 -6.940 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.423 -2.056 -8.417 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.551 -2.775 -9.089 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.610 -3.819 -8.162 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.445 -0.889 -10.354 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.717 0.218 -8.987 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.075 -0.368 -9.345 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.565 -4.483 -10.515 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.190 -3.922 -10.056 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.115 -2.861 -10.997 1.00 0.00 H new ATOM 143 N ALA A 12 -2.649 0.921 -6.777 1.00 0.00 N ATOM 144 CA ALA A 12 -3.055 2.285 -6.462 1.00 0.00 C ATOM 145 C ALA A 12 -4.024 2.824 -7.508 1.00 0.00 C ATOM 146 O ALA A 12 -3.616 3.227 -8.596 1.00 0.00 O ATOM 147 CB ALA A 12 -1.834 3.187 -6.355 1.00 0.00 C ATOM 0 H ALA A 12 -1.695 0.835 -7.127 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.569 2.273 -5.501 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.152 4.203 -6.119 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.178 2.820 -5.566 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.296 3.186 -7.303 1.00 0.00 H new ATOM 153 N ALA A 13 -5.309 2.828 -7.170 1.00 0.00 N ATOM 154 CA ALA A 13 -6.337 3.320 -8.080 1.00 0.00 C ATOM 155 C ALA A 13 -6.089 4.778 -8.451 1.00 0.00 C ATOM 156 O ALA A 13 -6.580 5.261 -9.473 1.00 0.00 O ATOM 157 CB ALA A 13 -7.715 3.159 -7.456 1.00 0.00 C ATOM 0 H ALA A 13 -5.663 2.496 -6.273 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.293 2.727 -8.994 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.473 3.530 -8.146 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.899 2.105 -7.248 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.762 3.726 -6.526 1.00 0.00 H new ATOM 163 N LEU A 14 -5.326 5.475 -7.617 1.00 0.00 N ATOM 164 CA LEU A 14 -5.013 6.879 -7.857 1.00 0.00 C ATOM 165 C LEU A 14 -3.556 7.178 -7.520 1.00 0.00 C ATOM 166 O LEU A 14 -2.894 6.398 -6.836 1.00 0.00 O ATOM 167 CB LEU A 14 -5.935 7.776 -7.029 1.00 0.00 C ATOM 168 CG LEU A 14 -7.435 7.583 -7.249 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.183 7.653 -5.927 1.00 0.00 C ATOM 170 CD2 LEU A 14 -7.970 8.624 -8.222 1.00 0.00 C ATOM 0 H LEU A 14 -4.912 5.090 -6.768 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.171 7.085 -8.916 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.719 7.610 -5.974 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.687 8.815 -7.245 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.594 6.595 -7.681 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.249 7.513 -6.104 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.820 6.869 -5.262 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.016 8.626 -5.466 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.039 8.471 -8.367 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.797 9.622 -7.819 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.457 8.526 -9.179 1.00 0.00 H new ATOM 182 N ASP A 15 -3.064 8.314 -8.003 1.00 0.00 N ATOM 183 CA ASP A 15 -1.685 8.718 -7.750 1.00 0.00 C ATOM 184 C ASP A 15 -1.565 9.424 -6.403 1.00 0.00 C ATOM 185 O ASP A 15 -1.944 10.587 -6.264 1.00 0.00 O ATOM 186 CB ASP A 15 -1.188 9.636 -8.867 1.00 0.00 C ATOM 187 CG ASP A 15 -2.070 10.855 -9.051 1.00 0.00 C ATOM 188 OD1 ASP A 15 -3.163 10.713 -9.639 1.00 0.00 O ATOM 189 OD2 ASP A 15 -1.668 11.950 -8.607 1.00 0.00 O ATOM 0 H ASP A 15 -3.599 8.971 -8.571 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.067 7.820 -7.726 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.171 9.958 -8.643 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.147 9.077 -9.802 1.00 0.00 H new ATOM 194 N TYR A 16 -1.035 8.713 -5.414 1.00 0.00 N ATOM 195 CA TYR A 16 -0.867 9.270 -4.077 1.00 0.00 C ATOM 196 C TYR A 16 0.531 9.853 -3.901 1.00 0.00 C ATOM 197 O TYR A 16 1.526 9.129 -3.928 1.00 0.00 O ATOM 198 CB TYR A 16 -1.121 8.195 -3.018 1.00 0.00 C ATOM 199 CG TYR A 16 -1.159 8.734 -1.606 1.00 0.00 C ATOM 200 CD1 TYR A 16 -1.828 9.914 -1.309 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.524 8.062 -0.568 1.00 0.00 C ATOM 202 CE1 TYR A 16 -1.865 10.410 -0.020 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.557 8.550 0.724 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.228 9.724 0.993 1.00 0.00 C ATOM 205 OH TYR A 16 -1.262 10.214 2.278 1.00 0.00 O ATOM 0 H TYR A 16 -0.714 7.750 -5.513 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.594 10.073 -3.952 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.068 7.700 -3.235 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.341 7.437 -3.088 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.328 10.454 -2.100 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.004 7.143 -0.775 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.390 11.330 0.193 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.060 8.015 1.519 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.825 9.636 2.834 1.00 0.00 H new ATOM 215 N ASP A 17 0.598 11.168 -3.720 1.00 0.00 N ATOM 216 CA ASP A 17 1.874 11.850 -3.537 1.00 0.00 C ATOM 217 C ASP A 17 1.955 12.490 -2.155 1.00 0.00 C ATOM 218 O ASP A 17 1.859 13.708 -2.001 1.00 0.00 O ATOM 219 CB ASP A 17 2.066 12.915 -4.618 1.00 0.00 C ATOM 220 CG ASP A 17 3.504 13.387 -4.717 1.00 0.00 C ATOM 221 OD1 ASP A 17 4.398 12.534 -4.898 1.00 0.00 O ATOM 222 OD2 ASP A 17 3.735 14.609 -4.613 1.00 0.00 O ATOM 0 H ASP A 17 -0.216 11.782 -3.696 1.00 0.00 H new ATOM 0 HA ASP A 17 2.669 11.110 -3.621 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.752 12.512 -5.581 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.421 13.767 -4.403 1.00 0.00 H new ATOM 227 N PRO A 18 2.135 11.652 -1.123 1.00 0.00 N ATOM 228 CA PRO A 18 2.232 12.114 0.265 1.00 0.00 C ATOM 229 C PRO A 18 3.524 12.876 0.533 1.00 0.00 C ATOM 230 O PRO A 18 3.662 13.543 1.558 1.00 0.00 O ATOM 231 CB PRO A 18 2.200 10.814 1.074 1.00 0.00 C ATOM 232 CG PRO A 18 2.712 9.774 0.139 1.00 0.00 C ATOM 233 CD PRO A 18 2.257 10.189 -1.233 1.00 0.00 C ATOM 0 HA PRO A 18 1.433 12.811 0.520 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.823 10.887 1.965 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.189 10.581 1.410 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.799 9.708 0.186 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.322 8.790 0.398 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.977 9.902 -1.999 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.307 9.725 -1.499 1.00 0.00 H new ATOM 368 N ARG A 30 4.738 8.133 4.635 1.00 0.00 N ATOM 369 CA ARG A 30 3.967 7.242 3.777 1.00 0.00 C ATOM 370 C ARG A 30 4.685 7.008 2.451 1.00 0.00 C ATOM 371 O ARG A 30 5.625 7.726 2.107 1.00 0.00 O ATOM 372 CB ARG A 30 2.576 7.825 3.520 1.00 0.00 C ATOM 373 CG ARG A 30 1.678 7.822 4.746 1.00 0.00 C ATOM 374 CD ARG A 30 0.643 8.934 4.682 1.00 0.00 C ATOM 375 NE ARG A 30 -0.027 9.133 5.964 1.00 0.00 N ATOM 376 CZ ARG A 30 -0.727 10.221 6.267 1.00 0.00 C ATOM 377 NH1 ARG A 30 -0.847 11.203 5.384 1.00 0.00 N ATOM 378 NH2 ARG A 30 -1.308 10.328 7.455 1.00 0.00 N ATOM 0 HA ARG A 30 3.864 6.285 4.288 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.681 8.848 3.160 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.094 7.255 2.726 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.174 6.859 4.827 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.285 7.940 5.643 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.127 9.862 4.378 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.098 8.696 3.919 1.00 0.00 H new ATOM 0 HE ARG A 30 0.046 8.396 6.666 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.401 11.124 4.470 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.385 12.037 5.619 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.218 9.575 8.137 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.845 11.164 7.687 1.00 0.00 H new ATOM 392 N LEU A 31 4.237 6.000 1.712 1.00 0.00 N ATOM 393 CA LEU A 31 4.836 5.670 0.423 1.00 0.00 C ATOM 394 C LEU A 31 4.015 6.250 -0.724 1.00 0.00 C ATOM 395 O LEU A 31 2.794 6.104 -0.762 1.00 0.00 O ATOM 396 CB LEU A 31 4.953 4.153 0.266 1.00 0.00 C ATOM 397 CG LEU A 31 5.900 3.448 1.239 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.823 1.940 1.060 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.327 3.938 1.043 1.00 0.00 C ATOM 0 H LEU A 31 3.461 5.396 1.983 1.00 0.00 H new ATOM 0 HA LEU A 31 5.833 6.110 0.390 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.960 3.719 0.378 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.282 3.937 -0.750 1.00 0.00 H new ATOM 0 HG LEU A 31 5.591 3.689 2.256 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.503 1.455 1.760 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.804 1.602 1.251 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.106 1.680 0.040 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.987 3.426 1.743 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.647 3.727 0.023 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.371 5.012 1.223 1.00 0.00 H new ATOM 411 N ALA A 32 4.695 6.906 -1.659 1.00 0.00 N ATOM 412 CA ALA A 32 4.029 7.504 -2.810 1.00 0.00 C ATOM 413 C ALA A 32 3.657 6.443 -3.841 1.00 0.00 C ATOM 414 O ALA A 32 4.514 5.697 -4.316 1.00 0.00 O ATOM 415 CB ALA A 32 4.916 8.567 -3.439 1.00 0.00 C ATOM 0 H ALA A 32 5.706 7.037 -1.642 1.00 0.00 H new ATOM 0 HA ALA A 32 3.109 7.974 -2.463 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.406 9.005 -4.297 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.127 9.346 -2.706 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.852 8.113 -3.766 1.00 0.00 H new ATOM 421 N LEU A 33 2.375 6.381 -4.182 1.00 0.00 N ATOM 422 CA LEU A 33 1.889 5.411 -5.157 1.00 0.00 C ATOM 423 C LEU A 33 1.424 6.107 -6.432 1.00 0.00 C ATOM 424 O LEU A 33 1.094 7.293 -6.419 1.00 0.00 O ATOM 425 CB LEU A 33 0.742 4.591 -4.563 1.00 0.00 C ATOM 426 CG LEU A 33 0.989 4.001 -3.174 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.244 3.258 -2.683 1.00 0.00 C ATOM 428 CD2 LEU A 33 2.198 3.077 -3.194 1.00 0.00 C ATOM 0 H LEU A 33 1.653 6.991 -3.798 1.00 0.00 H new ATOM 0 HA LEU A 33 2.712 4.743 -5.409 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.144 5.224 -4.515 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.513 3.774 -5.248 1.00 0.00 H new ATOM 0 HG LEU A 33 1.194 4.819 -2.484 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.050 2.845 -1.693 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.087 3.947 -2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.480 2.449 -3.374 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.359 2.666 -2.197 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.022 2.263 -3.898 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.080 3.639 -3.502 1.00 0.00 H new ATOM 440 N ARG A 34 1.398 5.361 -7.532 1.00 0.00 N ATOM 441 CA ARG A 34 0.972 5.905 -8.815 1.00 0.00 C ATOM 442 C ARG A 34 -0.143 5.059 -9.422 1.00 0.00 C ATOM 443 O ARG A 34 -0.244 3.862 -9.153 1.00 0.00 O ATOM 444 CB ARG A 34 2.156 5.977 -9.781 1.00 0.00 C ATOM 445 CG ARG A 34 1.840 6.703 -11.079 1.00 0.00 C ATOM 446 CD ARG A 34 1.454 8.152 -10.827 1.00 0.00 C ATOM 447 NE ARG A 34 1.194 8.873 -12.070 1.00 0.00 N ATOM 448 CZ ARG A 34 1.137 10.198 -12.153 1.00 0.00 C ATOM 449 NH1 ARG A 34 1.322 10.942 -11.071 1.00 0.00 N ATOM 450 NH2 ARG A 34 0.897 10.781 -13.320 1.00 0.00 N ATOM 0 H ARG A 34 1.667 4.378 -7.560 1.00 0.00 H new ATOM 0 HA ARG A 34 0.589 6.911 -8.645 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.987 6.480 -9.287 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.487 4.965 -10.012 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.707 6.666 -11.738 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.026 6.193 -11.594 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.566 8.186 -10.196 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.254 8.650 -10.279 1.00 0.00 H new ATOM 0 HE ARG A 34 1.048 8.330 -12.921 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.509 10.497 -10.172 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.278 11.959 -11.138 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.756 10.212 -14.155 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.853 11.798 -13.383 1.00 0.00 H new ATOM 464 N ALA A 35 -0.977 5.688 -10.243 1.00 0.00 N ATOM 465 CA ALA A 35 -2.083 4.993 -10.889 1.00 0.00 C ATOM 466 C ALA A 35 -1.600 3.733 -11.599 1.00 0.00 C ATOM 467 O ALA A 35 -1.014 3.802 -12.678 1.00 0.00 O ATOM 468 CB ALA A 35 -2.786 5.918 -11.873 1.00 0.00 C ATOM 0 H ALA A 35 -0.908 6.678 -10.477 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.792 4.695 -10.117 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.610 5.385 -12.348 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.174 6.787 -11.342 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.078 6.245 -12.635 1.00 0.00 H new ATOM 474 N GLY A 36 -1.849 2.580 -10.983 1.00 0.00 N ATOM 475 CA GLY A 36 -1.431 1.321 -11.571 1.00 0.00 C ATOM 476 C GLY A 36 -0.161 0.782 -10.943 1.00 0.00 C ATOM 477 O GLY A 36 0.589 0.043 -11.581 1.00 0.00 O ATOM 0 H GLY A 36 -2.332 2.496 -10.089 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.229 0.587 -11.457 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.274 1.457 -12.641 1.00 0.00 H new ATOM 481 N ASP A 37 0.082 1.152 -9.691 1.00 0.00 N ATOM 482 CA ASP A 37 1.271 0.701 -8.977 1.00 0.00 C ATOM 483 C ASP A 37 0.953 -0.505 -8.099 1.00 0.00 C ATOM 484 O ASP A 37 0.326 -0.373 -7.048 1.00 0.00 O ATOM 485 CB ASP A 37 1.838 1.835 -8.121 1.00 0.00 C ATOM 486 CG ASP A 37 2.830 2.693 -8.881 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.854 2.611 -10.127 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.583 3.448 -8.230 1.00 0.00 O ATOM 0 H ASP A 37 -0.529 1.763 -9.149 1.00 0.00 H new ATOM 0 HA ASP A 37 2.017 0.404 -9.714 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.020 2.460 -7.764 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.325 1.414 -7.242 1.00 0.00 H new ATOM 493 N VAL A 38 1.388 -1.681 -8.538 1.00 0.00 N ATOM 494 CA VAL A 38 1.150 -2.912 -7.793 1.00 0.00 C ATOM 495 C VAL A 38 2.042 -2.988 -6.558 1.00 0.00 C ATOM 496 O VAL A 38 3.232 -3.287 -6.656 1.00 0.00 O ATOM 497 CB VAL A 38 1.397 -4.155 -8.668 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.185 -5.427 -7.861 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.493 -4.133 -9.891 1.00 0.00 C ATOM 0 H VAL A 38 1.908 -1.808 -9.407 1.00 0.00 H new ATOM 0 HA VAL A 38 0.105 -2.897 -7.483 1.00 0.00 H new ATOM 0 HB VAL A 38 2.432 -4.138 -9.009 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.364 -6.295 -8.496 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.878 -5.444 -7.020 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.161 -5.455 -7.488 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.681 -5.019 -10.498 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.549 -4.126 -9.573 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.699 -3.239 -10.480 1.00 0.00 H new ATOM 509 N VAL A 39 1.457 -2.715 -5.396 1.00 0.00 N ATOM 510 CA VAL A 39 2.198 -2.754 -4.141 1.00 0.00 C ATOM 511 C VAL A 39 1.775 -3.946 -3.289 1.00 0.00 C ATOM 512 O VAL A 39 0.606 -4.331 -3.280 1.00 0.00 O ATOM 513 CB VAL A 39 1.996 -1.460 -3.329 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.519 -1.231 -3.048 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.792 -1.515 -2.034 1.00 0.00 C ATOM 0 H VAL A 39 0.473 -2.465 -5.298 1.00 0.00 H new ATOM 0 HA VAL A 39 3.252 -2.852 -4.400 1.00 0.00 H new ATOM 0 HB VAL A 39 2.363 -0.620 -3.919 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.396 -0.313 -2.474 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.022 -1.145 -3.991 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.123 -2.071 -2.478 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.638 -0.593 -1.473 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.458 -2.363 -1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.852 -1.628 -2.263 1.00 0.00 H new ATOM 525 N MET A 40 2.733 -4.526 -2.575 1.00 0.00 N ATOM 526 CA MET A 40 2.459 -5.674 -1.718 1.00 0.00 C ATOM 527 C MET A 40 2.311 -5.243 -0.262 1.00 0.00 C ATOM 528 O MET A 40 3.230 -4.671 0.323 1.00 0.00 O ATOM 529 CB MET A 40 3.578 -6.710 -1.844 1.00 0.00 C ATOM 530 CG MET A 40 3.424 -7.888 -0.896 1.00 0.00 C ATOM 531 SD MET A 40 4.049 -9.428 -1.595 1.00 0.00 S ATOM 532 CE MET A 40 2.520 -10.218 -2.093 1.00 0.00 C ATOM 0 H MET A 40 3.706 -4.220 -2.572 1.00 0.00 H new ATOM 0 HA MET A 40 1.520 -6.122 -2.043 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.606 -7.080 -2.869 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.535 -6.224 -1.654 1.00 0.00 H new ATOM 0 HG2 MET A 40 3.953 -7.674 0.033 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.371 -8.010 -0.642 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.280 -11.019 -1.394 1.00 0.00 H new ATOM 0 HE2 MET A 40 1.715 -9.484 -2.094 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.634 -10.633 -3.094 1.00 0.00 H new ATOM 542 N VAL A 41 1.147 -5.521 0.317 1.00 0.00 N ATOM 543 CA VAL A 41 0.879 -5.162 1.704 1.00 0.00 C ATOM 544 C VAL A 41 1.023 -6.371 2.622 1.00 0.00 C ATOM 545 O VAL A 41 1.107 -7.509 2.159 1.00 0.00 O ATOM 546 CB VAL A 41 -0.535 -4.573 1.869 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.621 -3.203 1.214 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.576 -5.517 1.288 1.00 0.00 C ATOM 0 H VAL A 41 0.375 -5.994 -0.153 1.00 0.00 H new ATOM 0 HA VAL A 41 1.614 -4.407 1.983 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.739 -4.455 2.933 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.627 -2.802 1.340 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.099 -2.531 1.681 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.397 -3.293 0.151 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.569 -5.085 1.413 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.378 -5.669 0.227 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.529 -6.474 1.807 1.00 0.00 H new ATOM 558 N TYR A 42 1.051 -6.117 3.926 1.00 0.00 N ATOM 559 CA TYR A 42 1.188 -7.185 4.909 1.00 0.00 C ATOM 560 C TYR A 42 0.221 -6.981 6.072 1.00 0.00 C ATOM 561 O TYR A 42 0.057 -5.868 6.570 1.00 0.00 O ATOM 562 CB TYR A 42 2.624 -7.246 5.431 1.00 0.00 C ATOM 563 CG TYR A 42 3.657 -7.430 4.342 1.00 0.00 C ATOM 564 CD1 TYR A 42 3.819 -8.657 3.711 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.469 -6.376 3.943 1.00 0.00 C ATOM 566 CE1 TYR A 42 4.761 -8.829 2.716 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.414 -6.539 2.948 1.00 0.00 C ATOM 568 CZ TYR A 42 5.556 -7.767 2.337 1.00 0.00 C ATOM 569 OH TYR A 42 6.495 -7.935 1.346 1.00 0.00 O ATOM 0 H TYR A 42 0.981 -5.181 4.326 1.00 0.00 H new ATOM 0 HA TYR A 42 0.947 -8.128 4.419 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.843 -6.328 5.976 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.708 -8.067 6.143 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.198 -9.491 4.004 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.360 -5.413 4.419 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.875 -9.790 2.237 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.038 -5.709 2.651 1.00 0.00 H new ATOM 0 HH TYR A 42 6.959 -7.086 1.187 1.00 0.00 H new ATOM 579 N GLY A 43 -0.418 -8.066 6.499 1.00 0.00 N ATOM 580 CA GLY A 43 -1.360 -7.987 7.600 1.00 0.00 C ATOM 581 C GLY A 43 -2.418 -6.923 7.382 1.00 0.00 C ATOM 582 O GLY A 43 -2.495 -6.303 6.322 1.00 0.00 O ATOM 0 H GLY A 43 -0.300 -8.998 6.102 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.844 -8.955 7.730 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.819 -7.774 8.522 1.00 0.00 H new ATOM 586 N PRO A 44 -3.259 -6.702 8.404 1.00 0.00 N ATOM 587 CA PRO A 44 -4.333 -5.706 8.342 1.00 0.00 C ATOM 588 C PRO A 44 -3.801 -4.278 8.342 1.00 0.00 C ATOM 589 O PRO A 44 -2.596 -4.054 8.225 1.00 0.00 O ATOM 590 CB PRO A 44 -5.139 -5.976 9.615 1.00 0.00 C ATOM 591 CG PRO A 44 -4.168 -6.606 10.553 1.00 0.00 C ATOM 592 CD PRO A 44 -3.225 -7.405 9.697 1.00 0.00 C ATOM 0 HA PRO A 44 -4.916 -5.791 7.425 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.547 -5.053 10.028 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.983 -6.637 9.416 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.630 -5.849 11.125 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.679 -7.246 11.273 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -2.219 -7.425 10.117 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.550 -8.441 9.600 1.00 0.00 H new ATOM 600 N MET A 45 -4.706 -3.313 8.475 1.00 0.00 N ATOM 601 CA MET A 45 -4.325 -1.906 8.492 1.00 0.00 C ATOM 602 C MET A 45 -4.326 -1.359 9.916 1.00 0.00 C ATOM 603 O MET A 45 -4.697 -2.059 10.859 1.00 0.00 O ATOM 604 CB MET A 45 -5.279 -1.088 7.618 1.00 0.00 C ATOM 605 CG MET A 45 -6.714 -1.089 8.118 1.00 0.00 C ATOM 606 SD MET A 45 -7.741 -2.311 7.278 1.00 0.00 S ATOM 607 CE MET A 45 -8.079 -1.465 5.736 1.00 0.00 C ATOM 0 H MET A 45 -5.707 -3.480 8.572 1.00 0.00 H new ATOM 0 HA MET A 45 -3.315 -1.824 8.092 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.921 -0.060 7.568 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.257 -1.483 6.602 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.721 -1.289 9.190 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.145 -0.098 7.976 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.615 -2.135 5.064 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.688 -0.582 5.931 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.140 -1.162 5.274 1.00 0.00 H new ATOM 617 N ASP A 46 -3.910 -0.106 10.064 1.00 0.00 N ATOM 618 CA ASP A 46 -3.864 0.534 11.373 1.00 0.00 C ATOM 619 C ASP A 46 -5.209 1.165 11.717 1.00 0.00 C ATOM 620 O ASP A 46 -6.201 0.956 11.018 1.00 0.00 O ATOM 621 CB ASP A 46 -2.764 1.596 11.407 1.00 0.00 C ATOM 622 CG ASP A 46 -1.967 1.564 12.696 1.00 0.00 C ATOM 623 OD1 ASP A 46 -1.688 0.453 13.194 1.00 0.00 O ATOM 624 OD2 ASP A 46 -1.621 2.650 13.206 1.00 0.00 O ATOM 0 H ASP A 46 -3.600 0.486 9.294 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.642 -0.231 12.117 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.091 1.444 10.563 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.212 2.582 11.285 1.00 0.00 H new ATOM 629 N ASP A 47 -5.235 1.937 12.798 1.00 0.00 N ATOM 630 CA ASP A 47 -6.459 2.600 13.235 1.00 0.00 C ATOM 631 C ASP A 47 -6.870 3.689 12.249 1.00 0.00 C ATOM 632 O ASP A 47 -8.057 3.940 12.047 1.00 0.00 O ATOM 633 CB ASP A 47 -6.269 3.202 14.628 1.00 0.00 C ATOM 634 CG ASP A 47 -7.573 3.679 15.236 1.00 0.00 C ATOM 635 OD1 ASP A 47 -8.477 2.840 15.434 1.00 0.00 O ATOM 636 OD2 ASP A 47 -7.691 4.891 15.512 1.00 0.00 O ATOM 0 H ASP A 47 -4.423 2.119 13.388 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.252 1.853 13.275 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.817 2.458 15.284 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.573 4.038 14.567 1.00 0.00 H new ATOM 641 N GLN A 48 -5.879 4.331 11.638 1.00 0.00 N ATOM 642 CA GLN A 48 -6.138 5.394 10.674 1.00 0.00 C ATOM 643 C GLN A 48 -6.624 4.820 9.348 1.00 0.00 C ATOM 644 O GLN A 48 -7.317 5.492 8.586 1.00 0.00 O ATOM 645 CB GLN A 48 -4.875 6.228 10.451 1.00 0.00 C ATOM 646 CG GLN A 48 -4.605 7.232 11.559 1.00 0.00 C ATOM 647 CD GLN A 48 -5.712 8.260 11.698 1.00 0.00 C ATOM 648 OE1 GLN A 48 -5.872 9.135 10.847 1.00 0.00 O ATOM 649 NE2 GLN A 48 -6.483 8.158 12.774 1.00 0.00 N ATOM 0 H GLN A 48 -4.890 4.134 11.793 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.921 6.035 11.079 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.019 5.559 10.362 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -4.964 6.760 9.504 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.486 6.702 12.504 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.663 7.743 11.360 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.314 7.417 13.454 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.244 8.821 12.921 1.00 0.00 H new ATOM 658 N GLY A 49 -6.254 3.571 9.078 1.00 0.00 N ATOM 659 CA GLY A 49 -6.661 2.928 7.842 1.00 0.00 C ATOM 660 C GLY A 49 -5.535 2.853 6.830 1.00 0.00 C ATOM 661 O GLY A 49 -5.757 3.022 5.631 1.00 0.00 O ATOM 0 H GLY A 49 -5.680 2.994 9.693 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.017 1.921 8.060 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.498 3.476 7.410 1.00 0.00 H new ATOM 665 N PHE A 50 -4.323 2.601 7.312 1.00 0.00 N ATOM 666 CA PHE A 50 -3.157 2.507 6.441 1.00 0.00 C ATOM 667 C PHE A 50 -2.553 1.107 6.490 1.00 0.00 C ATOM 668 O PHE A 50 -2.425 0.511 7.560 1.00 0.00 O ATOM 669 CB PHE A 50 -2.107 3.543 6.846 1.00 0.00 C ATOM 670 CG PHE A 50 -2.396 4.923 6.330 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.274 5.758 7.001 1.00 0.00 C ATOM 672 CD2 PHE A 50 -1.790 5.385 5.173 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.542 7.030 6.529 1.00 0.00 C ATOM 674 CE2 PHE A 50 -2.054 6.656 4.696 1.00 0.00 C ATOM 675 CZ PHE A 50 -2.932 7.478 5.374 1.00 0.00 C ATOM 0 H PHE A 50 -4.122 2.458 8.302 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.480 2.708 5.420 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.042 3.577 7.934 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.132 3.223 6.478 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.755 5.412 7.904 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.104 4.746 4.638 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.227 7.672 7.063 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.574 7.005 3.794 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.141 8.470 5.002 1.00 0.00 H new ATOM 685 N TYR A 51 -2.183 0.587 5.325 1.00 0.00 N ATOM 686 CA TYR A 51 -1.595 -0.744 5.233 1.00 0.00 C ATOM 687 C TYR A 51 -0.071 -0.670 5.267 1.00 0.00 C ATOM 688 O TYR A 51 0.514 0.396 5.074 1.00 0.00 O ATOM 689 CB TYR A 51 -2.055 -1.441 3.952 1.00 0.00 C ATOM 690 CG TYR A 51 -3.398 -2.123 4.082 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.636 -3.042 5.097 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.428 -1.849 3.191 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.861 -3.669 5.219 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.657 -2.470 3.307 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.868 -3.379 4.323 1.00 0.00 C ATOM 696 OH TYR A 51 -7.091 -4.001 4.441 1.00 0.00 O ATOM 0 H TYR A 51 -2.280 1.067 4.431 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.932 -1.322 6.093 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.106 -0.707 3.148 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.308 -2.180 3.662 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.850 -3.270 5.802 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.265 -1.138 2.394 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.029 -4.383 6.012 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.448 -2.245 2.606 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.335 -4.067 5.388 1.00 0.00 H new ATOM 706 N TYR A 52 0.564 -1.810 5.511 1.00 0.00 N ATOM 707 CA TYR A 52 2.020 -1.876 5.572 1.00 0.00 C ATOM 708 C TYR A 52 2.581 -2.632 4.372 1.00 0.00 C ATOM 709 O TYR A 52 2.567 -3.862 4.337 1.00 0.00 O ATOM 710 CB TYR A 52 2.467 -2.551 6.869 1.00 0.00 C ATOM 711 CG TYR A 52 3.960 -2.489 7.100 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.612 -1.269 7.238 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.719 -3.650 7.182 1.00 0.00 C ATOM 714 CE1 TYR A 52 5.976 -1.208 7.448 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.083 -3.599 7.394 1.00 0.00 C ATOM 716 CZ TYR A 52 6.707 -2.375 7.526 1.00 0.00 C ATOM 717 OH TYR A 52 8.066 -2.319 7.737 1.00 0.00 O ATOM 0 H TYR A 52 0.094 -2.701 5.670 1.00 0.00 H new ATOM 0 HA TYR A 52 2.406 -0.857 5.549 1.00 0.00 H new ATOM 0 HB2 TYR A 52 1.958 -2.078 7.709 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.153 -3.595 6.852 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.042 -0.353 7.180 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.234 -4.609 7.078 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.467 -0.252 7.551 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.658 -4.511 7.456 1.00 0.00 H new ATOM 0 HH TYR A 52 8.430 -3.228 7.767 1.00 0.00 H new ATOM 727 N GLY A 53 3.076 -1.886 3.389 1.00 0.00 N ATOM 728 CA GLY A 53 3.636 -2.502 2.200 1.00 0.00 C ATOM 729 C GLY A 53 4.855 -1.763 1.683 1.00 0.00 C ATOM 730 O GLY A 53 5.344 -0.835 2.326 1.00 0.00 O ATOM 0 H GLY A 53 3.099 -0.866 3.395 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.908 -3.534 2.423 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.876 -2.534 1.419 1.00 0.00 H new ATOM 734 N GLU A 54 5.346 -2.176 0.519 1.00 0.00 N ATOM 735 CA GLU A 54 6.517 -1.548 -0.081 1.00 0.00 C ATOM 736 C GLU A 54 6.386 -1.493 -1.601 1.00 0.00 C ATOM 737 O GLU A 54 5.851 -2.412 -2.223 1.00 0.00 O ATOM 738 CB GLU A 54 7.787 -2.309 0.305 1.00 0.00 C ATOM 739 CG GLU A 54 7.980 -3.602 -0.468 1.00 0.00 C ATOM 740 CD GLU A 54 6.909 -4.631 -0.162 1.00 0.00 C ATOM 741 OE1 GLU A 54 5.817 -4.546 -0.763 1.00 0.00 O ATOM 742 OE2 GLU A 54 7.161 -5.519 0.678 1.00 0.00 O ATOM 0 H GLU A 54 4.951 -2.942 -0.027 1.00 0.00 H new ATOM 0 HA GLU A 54 6.584 -0.528 0.298 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.651 -1.665 0.140 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.756 -2.534 1.371 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.976 -3.386 -1.536 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.958 -4.020 -0.231 1.00 0.00 H new ATOM 749 N LEU A 55 6.877 -0.410 -2.192 1.00 0.00 N ATOM 750 CA LEU A 55 6.815 -0.234 -3.639 1.00 0.00 C ATOM 751 C LEU A 55 8.091 0.418 -4.163 1.00 0.00 C ATOM 752 O LEU A 55 8.422 1.544 -3.795 1.00 0.00 O ATOM 753 CB LEU A 55 5.602 0.617 -4.018 1.00 0.00 C ATOM 754 CG LEU A 55 5.412 0.889 -5.510 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.639 -0.246 -6.165 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.698 2.216 -5.724 1.00 0.00 C ATOM 0 H LEU A 55 7.322 0.360 -1.692 1.00 0.00 H new ATOM 0 HA LEU A 55 6.717 -1.219 -4.096 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.706 0.124 -3.642 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.679 1.574 -3.502 1.00 0.00 H new ATOM 0 HG LEU A 55 6.395 0.949 -5.977 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.513 -0.035 -7.227 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.189 -1.179 -6.043 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.660 -0.338 -5.695 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.571 2.393 -6.792 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.720 2.185 -5.243 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.290 3.022 -5.290 1.00 0.00 H new ATOM 768 N GLY A 56 8.803 -0.298 -5.028 1.00 0.00 N ATOM 769 CA GLY A 56 10.033 0.227 -5.591 1.00 0.00 C ATOM 770 C GLY A 56 11.246 -0.104 -4.745 1.00 0.00 C ATOM 771 O GLY A 56 12.383 0.047 -5.190 1.00 0.00 O ATOM 0 H GLY A 56 8.550 -1.232 -5.349 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.172 -0.178 -6.593 1.00 0.00 H new ATOM 0 HA3 GLY A 56 9.949 1.309 -5.693 1.00 0.00 H new ATOM 775 N GLY A 57 11.004 -0.558 -3.518 1.00 0.00 N ATOM 776 CA GLY A 57 12.096 -0.902 -2.626 1.00 0.00 C ATOM 777 C GLY A 57 12.073 -0.096 -1.343 1.00 0.00 C ATOM 778 O GLY A 57 13.069 -0.034 -0.622 1.00 0.00 O ATOM 0 H GLY A 57 10.072 -0.693 -3.127 1.00 0.00 H new ATOM 0 HA2 GLY A 57 12.043 -1.964 -2.385 1.00 0.00 H new ATOM 0 HA3 GLY A 57 13.044 -0.738 -3.138 1.00 0.00 H new ATOM 782 N HIS A 58 10.934 0.526 -1.057 1.00 0.00 N ATOM 783 CA HIS A 58 10.785 1.335 0.148 1.00 0.00 C ATOM 784 C HIS A 58 9.536 0.929 0.924 1.00 0.00 C ATOM 785 O HIS A 58 8.441 0.865 0.367 1.00 0.00 O ATOM 786 CB HIS A 58 10.715 2.819 -0.213 1.00 0.00 C ATOM 787 CG HIS A 58 12.021 3.384 -0.681 1.00 0.00 C ATOM 788 ND1 HIS A 58 12.928 3.984 0.166 1.00 0.00 N ATOM 789 CD2 HIS A 58 12.572 3.435 -1.917 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.979 4.383 -0.528 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.788 4.061 -1.795 1.00 0.00 N ATOM 0 H HIS A 58 10.100 0.486 -1.643 1.00 0.00 H new ATOM 0 HA HIS A 58 11.656 1.164 0.780 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.967 2.960 -0.993 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.377 3.381 0.658 1.00 0.00 H new ATOM 0 HD2 HIS A 58 12.136 3.054 -2.829 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.847 4.887 -0.128 1.00 0.00 H new ATOM 0 HE2 HIS A 58 14.438 4.247 -2.559 1.00 0.00 H new ATOM 799 N ARG A 59 9.710 0.654 2.213 1.00 0.00 N ATOM 800 CA ARG A 59 8.597 0.252 3.065 1.00 0.00 C ATOM 801 C ARG A 59 7.958 1.466 3.733 1.00 0.00 C ATOM 802 O ARG A 59 8.608 2.491 3.933 1.00 0.00 O ATOM 803 CB ARG A 59 9.074 -0.737 4.130 1.00 0.00 C ATOM 804 CG ARG A 59 9.214 -2.162 3.619 1.00 0.00 C ATOM 805 CD ARG A 59 10.153 -2.978 4.494 1.00 0.00 C ATOM 806 NE ARG A 59 11.535 -2.906 4.029 1.00 0.00 N ATOM 807 CZ ARG A 59 12.583 -3.200 4.791 1.00 0.00 C ATOM 808 NH1 ARG A 59 12.406 -3.585 6.048 1.00 0.00 N ATOM 809 NH2 ARG A 59 13.811 -3.111 4.296 1.00 0.00 N ATOM 0 H ARG A 59 10.610 0.702 2.690 1.00 0.00 H new ATOM 0 HA ARG A 59 7.848 -0.232 2.438 1.00 0.00 H new ATOM 0 HB2 ARG A 59 10.036 -0.403 4.519 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.372 -0.726 4.964 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.234 -2.638 3.593 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.589 -2.148 2.596 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.097 -2.617 5.521 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.827 -4.018 4.503 1.00 0.00 H new ATOM 0 HE ARG A 59 11.705 -2.614 3.067 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.464 -3.656 6.432 1.00 0.00 H new ATOM 0 HH12 ARG A 59 13.212 -3.810 6.631 1.00 0.00 H new ATOM 0 HH21 ARG A 59 13.951 -2.817 3.330 1.00 0.00 H new ATOM 0 HH22 ARG A 59 14.615 -3.337 4.882 1.00 0.00 H new ATOM 823 N GLY A 60 6.679 1.342 4.075 1.00 0.00 N ATOM 824 CA GLY A 60 5.973 2.436 4.716 1.00 0.00 C ATOM 825 C GLY A 60 4.477 2.201 4.782 1.00 0.00 C ATOM 826 O GLY A 60 3.990 1.137 4.395 1.00 0.00 O ATOM 0 H GLY A 60 6.119 0.504 3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.361 2.573 5.725 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.169 3.360 4.171 1.00 0.00 H new ATOM 830 N LEU A 61 3.745 3.194 5.275 1.00 0.00 N ATOM 831 CA LEU A 61 2.295 3.090 5.392 1.00 0.00 C ATOM 832 C LEU A 61 1.608 3.595 4.127 1.00 0.00 C ATOM 833 O LEU A 61 1.881 4.700 3.659 1.00 0.00 O ATOM 834 CB LEU A 61 1.803 3.884 6.604 1.00 0.00 C ATOM 835 CG LEU A 61 2.053 3.245 7.971 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.656 4.200 9.086 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.293 1.933 8.093 1.00 0.00 C ATOM 0 H LEU A 61 4.132 4.080 5.600 1.00 0.00 H new ATOM 0 HA LEU A 61 2.041 2.038 5.526 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.281 4.863 6.590 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.732 4.051 6.494 1.00 0.00 H new ATOM 0 HG LEU A 61 3.118 3.034 8.064 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.841 3.729 10.051 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.245 5.114 9.009 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.597 4.443 8.997 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.483 1.492 9.072 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.225 2.119 7.980 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.626 1.246 7.315 1.00 0.00 H new ATOM 849 N VAL A 62 0.715 2.777 3.578 1.00 0.00 N ATOM 850 CA VAL A 62 -0.013 3.142 2.369 1.00 0.00 C ATOM 851 C VAL A 62 -1.505 3.288 2.648 1.00 0.00 C ATOM 852 O VAL A 62 -2.042 2.719 3.599 1.00 0.00 O ATOM 853 CB VAL A 62 0.190 2.097 1.255 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.545 2.282 0.590 1.00 0.00 C ATOM 855 CG2 VAL A 62 0.047 0.690 1.813 1.00 0.00 C ATOM 0 H VAL A 62 0.479 1.858 3.951 1.00 0.00 H new ATOM 0 HA VAL A 62 0.386 4.100 2.036 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.581 2.243 0.498 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.671 1.535 -0.194 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.603 3.279 0.154 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.334 2.164 1.333 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.193 -0.035 1.013 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.794 0.529 2.590 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.949 0.566 2.237 1.00 0.00 H new ATOM 865 N PRO A 63 -2.192 4.068 1.801 1.00 0.00 N ATOM 866 CA PRO A 63 -3.632 4.306 1.935 1.00 0.00 C ATOM 867 C PRO A 63 -4.458 3.064 1.616 1.00 0.00 C ATOM 868 O PRO A 63 -4.294 2.454 0.560 1.00 0.00 O ATOM 869 CB PRO A 63 -3.907 5.409 0.910 1.00 0.00 C ATOM 870 CG PRO A 63 -2.826 5.259 -0.105 1.00 0.00 C ATOM 871 CD PRO A 63 -1.616 4.777 0.646 1.00 0.00 C ATOM 0 HA PRO A 63 -3.907 4.575 2.955 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.893 5.294 0.459 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -3.882 6.395 1.373 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.114 4.548 -0.879 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.624 6.207 -0.603 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -1.001 4.117 0.035 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.981 5.606 0.959 1.00 0.00 H new ATOM 879 N ALA A 64 -5.344 2.696 2.535 1.00 0.00 N ATOM 880 CA ALA A 64 -6.197 1.529 2.350 1.00 0.00 C ATOM 881 C ALA A 64 -7.496 1.904 1.645 1.00 0.00 C ATOM 882 O ALA A 64 -8.429 1.103 1.573 1.00 0.00 O ATOM 883 CB ALA A 64 -6.491 0.872 3.691 1.00 0.00 C ATOM 0 H ALA A 64 -5.490 3.190 3.416 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.665 0.817 1.719 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.129 0.002 3.538 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.556 0.559 4.156 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.999 1.584 4.342 1.00 0.00 H new ATOM 889 N HIS A 65 -7.551 3.127 1.127 1.00 0.00 N ATOM 890 CA HIS A 65 -8.737 3.608 0.428 1.00 0.00 C ATOM 891 C HIS A 65 -8.424 3.898 -1.037 1.00 0.00 C ATOM 892 O HIS A 65 -9.309 3.853 -1.892 1.00 0.00 O ATOM 893 CB HIS A 65 -9.278 4.867 1.105 1.00 0.00 C ATOM 894 CG HIS A 65 -8.271 5.971 1.211 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.233 5.958 2.119 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.145 7.124 0.514 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.514 7.057 1.977 1.00 0.00 C ATOM 898 NE2 HIS A 65 -7.046 7.782 1.010 1.00 0.00 N ATOM 0 H HIS A 65 -6.788 3.802 1.178 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.496 2.827 0.471 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.142 5.227 0.546 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.629 4.610 2.104 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -8.789 7.464 -0.284 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.639 7.318 2.554 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.698 8.684 0.684 1.00 0.00 H new ATOM 906 N LEU A 66 -7.161 4.197 -1.319 1.00 0.00 N ATOM 907 CA LEU A 66 -6.731 4.496 -2.680 1.00 0.00 C ATOM 908 C LEU A 66 -6.410 3.214 -3.443 1.00 0.00 C ATOM 909 O LEU A 66 -6.518 3.165 -4.669 1.00 0.00 O ATOM 910 CB LEU A 66 -5.506 5.411 -2.660 1.00 0.00 C ATOM 911 CG LEU A 66 -5.702 6.781 -2.008 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.384 7.538 -1.951 1.00 0.00 C ATOM 913 CD2 LEU A 66 -6.750 7.585 -2.763 1.00 0.00 C ATOM 0 H LEU A 66 -6.417 4.239 -0.623 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.549 5.006 -3.189 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.700 4.895 -2.138 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.175 5.564 -3.687 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.055 6.630 -0.988 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.543 8.510 -1.484 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.662 6.968 -1.366 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -4.001 7.679 -2.962 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -6.877 8.557 -2.286 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.427 7.727 -3.794 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.699 7.048 -2.751 1.00 0.00 H new ATOM 925 N LEU A 67 -6.016 2.179 -2.710 1.00 0.00 N ATOM 926 CA LEU A 67 -5.682 0.895 -3.317 1.00 0.00 C ATOM 927 C LEU A 67 -6.933 0.199 -3.845 1.00 0.00 C ATOM 928 O LEU A 67 -8.055 0.587 -3.519 1.00 0.00 O ATOM 929 CB LEU A 67 -4.975 -0.003 -2.301 1.00 0.00 C ATOM 930 CG LEU A 67 -3.548 0.400 -1.926 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.957 -0.588 -0.933 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.677 0.496 -3.170 1.00 0.00 C ATOM 0 H LEU A 67 -5.920 2.203 -1.695 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.012 1.082 -4.156 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.574 -0.030 -1.391 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.952 -1.018 -2.698 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.580 1.382 -1.453 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.942 -0.285 -0.678 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.568 -0.606 -0.030 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.938 -1.583 -1.378 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.665 0.784 -2.884 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.651 -0.471 -3.672 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.090 1.244 -3.846 1.00 0.00 H new ATOM 944 N ASP A 68 -6.731 -0.831 -4.659 1.00 0.00 N ATOM 945 CA ASP A 68 -7.843 -1.583 -5.229 1.00 0.00 C ATOM 946 C ASP A 68 -7.582 -3.084 -5.147 1.00 0.00 C ATOM 947 O ASP A 68 -6.475 -3.548 -5.423 1.00 0.00 O ATOM 948 CB ASP A 68 -8.073 -1.172 -6.684 1.00 0.00 C ATOM 949 CG ASP A 68 -9.469 -1.511 -7.168 1.00 0.00 C ATOM 950 OD1 ASP A 68 -9.969 -2.600 -6.819 1.00 0.00 O ATOM 951 OD2 ASP A 68 -10.061 -0.687 -7.897 1.00 0.00 O ATOM 0 H ASP A 68 -5.809 -1.164 -4.939 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.738 -1.355 -4.650 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.907 -0.100 -6.786 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.341 -1.670 -7.319 1.00 0.00 H new ATOM 956 N HIS A 69 -8.608 -3.838 -4.766 1.00 0.00 N ATOM 957 CA HIS A 69 -8.489 -5.287 -4.647 1.00 0.00 C ATOM 958 C HIS A 69 -8.592 -5.955 -6.015 1.00 0.00 C ATOM 959 O HIS A 69 -9.681 -6.083 -6.573 1.00 0.00 O ATOM 960 CB HIS A 69 -9.572 -5.834 -3.717 1.00 0.00 C ATOM 961 CG HIS A 69 -9.547 -5.230 -2.347 1.00 0.00 C ATOM 962 ND1 HIS A 69 -9.949 -3.936 -2.088 1.00 0.00 N ATOM 963 CD2 HIS A 69 -9.165 -5.749 -1.157 1.00 0.00 C ATOM 964 CE1 HIS A 69 -9.815 -3.686 -0.798 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.341 -4.770 -0.210 1.00 0.00 N ATOM 0 H HIS A 69 -9.531 -3.470 -4.534 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.510 -5.513 -4.225 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.549 -5.655 -4.166 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.454 -6.914 -3.631 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -8.791 -6.747 -0.984 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -10.053 -2.754 -0.307 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.139 -4.864 0.785 1.00 0.00 H new ATOM 973 N MET A 70 -7.451 -6.377 -6.550 1.00 0.00 N ATOM 974 CA MET A 70 -7.414 -7.031 -7.852 1.00 0.00 C ATOM 975 C MET A 70 -8.351 -8.234 -7.884 1.00 0.00 C ATOM 976 O MET A 70 -9.023 -8.483 -8.885 1.00 0.00 O ATOM 977 CB MET A 70 -5.987 -7.473 -8.184 1.00 0.00 C ATOM 978 CG MET A 70 -5.178 -6.415 -8.916 1.00 0.00 C ATOM 979 SD MET A 70 -3.790 -7.112 -9.832 1.00 0.00 S ATOM 980 CE MET A 70 -2.430 -6.724 -8.733 1.00 0.00 C ATOM 0 H MET A 70 -6.540 -6.278 -6.102 1.00 0.00 H new ATOM 0 HA MET A 70 -7.748 -6.313 -8.601 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.473 -7.737 -7.260 1.00 0.00 H new ATOM 0 HB3 MET A 70 -6.028 -8.375 -8.795 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.829 -5.877 -9.605 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.804 -5.687 -8.196 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.669 -6.166 -9.279 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.795 -6.121 -7.901 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.997 -7.648 -8.349 1.00 0.00 H new