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 -125:sc= -0.899 (180deg=-6.15!) USER MOD Set 1.2: A 69 HIS : no HD1:sc= -0.11 K(o=-1,f=-2) USER MOD Set 2.1: A 45 MET CE :methyl 174:sc= -1.46 (180deg=-1.65) USER MOD Set 2.2: A 51 TYR OH : rot 40:sc= 0.0757 USER MOD Single : A 8 LYS NZ :NH3+ -169:sc=-0.00323 (180deg=-0.1) USER MOD Single : A 16 TYR OH : rot 100:sc= 0.115 USER MOD Single : A 40 MET CE :methyl -108:sc= -0.158 (180deg=-3.15!) USER MOD Single : A 42 TYR OH : rot 137:sc= 1.24 USER MOD Single : A 48 GLN : amide:sc= -0.263 X(o=-0.26,f=-0.26) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= -0.0399 X(o=-0.04,f=-0.0086) USER MOD Single : A 65 HIS : no HD1:sc= -1.36 K(o=-1.4,f=-2.3) USER MOD Single : A 70 MET CE :methyl -134:sc= -0.272 (180deg=-1.4) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.553 -9.439 0.861 1.00 0.00 N ATOM 67 CA LYS A 8 -1.572 -9.258 -0.166 1.00 0.00 C ATOM 68 C LYS A 8 -1.070 -8.336 -1.273 1.00 0.00 C ATOM 69 O LYS A 8 -0.130 -7.566 -1.073 1.00 0.00 O ATOM 70 CB LYS A 8 -2.850 -8.685 0.449 1.00 0.00 C ATOM 71 CG LYS A 8 -4.121 -9.177 -0.221 1.00 0.00 C ATOM 72 CD LYS A 8 -5.252 -8.172 -0.078 1.00 0.00 C ATOM 73 CE LYS A 8 -5.715 -8.056 1.366 1.00 0.00 C ATOM 74 NZ LYS A 8 -6.433 -9.280 1.818 1.00 0.00 N ATOM 0 HA LYS A 8 -1.792 -10.233 -0.600 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.883 -8.946 1.507 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.816 -7.597 0.390 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.928 -9.361 -1.278 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.421 -10.128 0.219 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.921 -7.197 -0.434 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.090 -8.473 -0.707 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.854 -7.881 2.011 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.371 -7.191 1.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.892 -9.095 2.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.154 -9.539 1.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.755 -10.062 1.922 1.00 0.00 H new ATOM 88 N ILE A 9 -1.703 -8.418 -2.438 1.00 0.00 N ATOM 89 CA ILE A 9 -1.322 -7.589 -3.574 1.00 0.00 C ATOM 90 C ILE A 9 -2.440 -6.624 -3.950 1.00 0.00 C ATOM 91 O ILE A 9 -3.566 -7.039 -4.225 1.00 0.00 O ATOM 92 CB ILE A 9 -0.965 -8.447 -4.803 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.058 -9.520 -4.423 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.428 -7.570 -5.924 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.410 -10.450 -5.563 1.00 0.00 C ATOM 0 H ILE A 9 -2.482 -9.050 -2.620 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.443 -7.022 -3.269 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.869 -8.942 -5.157 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.967 -9.034 -4.067 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.335 -10.108 -3.593 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.180 -8.191 -6.785 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.185 -6.840 -6.209 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.467 -7.050 -5.582 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.140 -11.184 -5.222 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.489 -10.963 -5.905 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.833 -9.873 -6.386 1.00 0.00 H new ATOM 107 N MET A 10 -2.122 -5.333 -3.962 1.00 0.00 N ATOM 108 CA MET A 10 -3.100 -4.308 -4.308 1.00 0.00 C ATOM 109 C MET A 10 -2.499 -3.284 -5.266 1.00 0.00 C ATOM 110 O MET A 10 -1.278 -3.156 -5.365 1.00 0.00 O ATOM 111 CB MET A 10 -3.605 -3.608 -3.045 1.00 0.00 C ATOM 112 CG MET A 10 -4.263 -4.550 -2.050 1.00 0.00 C ATOM 113 SD MET A 10 -6.063 -4.458 -2.093 1.00 0.00 S ATOM 114 CE MET A 10 -6.339 -2.861 -1.330 1.00 0.00 C ATOM 0 H MET A 10 -1.195 -4.972 -3.736 1.00 0.00 H new ATOM 0 HA MET A 10 -3.939 -4.795 -4.805 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.769 -3.106 -2.559 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.320 -2.835 -3.329 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.950 -5.572 -2.262 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.915 -4.312 -1.045 1.00 0.00 H new ATOM 0 HE1 MET A 10 -7.014 -2.975 -0.481 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.389 -2.453 -0.986 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.783 -2.182 -2.058 1.00 0.00 H new ATOM 124 N ILE A 11 -3.363 -2.559 -5.968 1.00 0.00 N ATOM 125 CA ILE A 11 -2.916 -1.547 -6.916 1.00 0.00 C ATOM 126 C ILE A 11 -3.468 -0.172 -6.554 1.00 0.00 C ATOM 127 O ILE A 11 -4.619 -0.044 -6.138 1.00 0.00 O ATOM 128 CB ILE A 11 -3.342 -1.896 -8.354 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.576 -3.122 -8.853 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.112 -0.709 -9.278 1.00 0.00 C ATOM 131 CD1 ILE A 11 -3.136 -3.707 -10.131 1.00 0.00 C ATOM 0 H ILE A 11 -4.376 -2.654 -5.898 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.828 -1.524 -6.863 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.406 -2.131 -8.354 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.534 -2.848 -9.015 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.587 -3.888 -8.077 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.418 -0.972 -10.291 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.699 0.141 -8.931 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.054 -0.445 -9.275 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.543 -4.573 -10.425 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.170 -4.013 -9.969 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.099 -2.957 -10.921 1.00 0.00 H new ATOM 143 N ALA A 12 -2.640 0.854 -6.717 1.00 0.00 N ATOM 144 CA ALA A 12 -3.046 2.220 -6.410 1.00 0.00 C ATOM 145 C ALA A 12 -4.017 2.752 -7.459 1.00 0.00 C ATOM 146 O ALA A 12 -3.611 3.141 -8.554 1.00 0.00 O ATOM 147 CB ALA A 12 -1.826 3.124 -6.311 1.00 0.00 C ATOM 0 H ALA A 12 -1.684 0.765 -7.060 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.558 2.213 -5.448 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.144 4.141 -6.081 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.168 2.762 -5.521 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.290 3.117 -7.260 1.00 0.00 H new ATOM 153 N ALA A 13 -5.301 2.765 -7.117 1.00 0.00 N ATOM 154 CA ALA A 13 -6.330 3.251 -8.029 1.00 0.00 C ATOM 155 C ALA A 13 -6.084 4.707 -8.408 1.00 0.00 C ATOM 156 O ALA A 13 -6.585 5.188 -9.426 1.00 0.00 O ATOM 157 CB ALA A 13 -7.707 3.092 -7.403 1.00 0.00 C ATOM 0 H ALA A 13 -5.654 2.445 -6.215 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.286 2.654 -8.940 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.466 3.459 -8.094 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.890 2.039 -7.189 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.754 3.664 -6.476 1.00 0.00 H new ATOM 163 N LEU A 14 -5.310 5.406 -7.584 1.00 0.00 N ATOM 164 CA LEU A 14 -4.998 6.809 -7.833 1.00 0.00 C ATOM 165 C LEU A 14 -3.542 7.111 -7.495 1.00 0.00 C ATOM 166 O LEU A 14 -2.883 6.339 -6.799 1.00 0.00 O ATOM 167 CB LEU A 14 -5.922 7.711 -7.012 1.00 0.00 C ATOM 168 CG LEU A 14 -7.421 7.533 -7.253 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.189 7.646 -5.945 1.00 0.00 C ATOM 170 CD2 LEU A 14 -7.925 8.557 -8.260 1.00 0.00 C ATOM 0 H LEU A 14 -4.887 5.024 -6.738 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.154 7.008 -8.893 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.721 7.537 -5.955 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.662 8.749 -7.219 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.588 6.537 -7.664 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.254 7.517 -6.136 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.848 6.874 -5.255 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.016 8.628 -5.505 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.994 8.415 -8.419 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.745 9.562 -7.878 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.397 8.428 -9.205 1.00 0.00 H new ATOM 182 N ASP A 15 -3.047 8.240 -7.991 1.00 0.00 N ATOM 183 CA ASP A 15 -1.669 8.646 -7.739 1.00 0.00 C ATOM 184 C ASP A 15 -1.554 9.380 -6.407 1.00 0.00 C ATOM 185 O ASP A 15 -1.942 10.543 -6.292 1.00 0.00 O ATOM 186 CB ASP A 15 -1.163 9.539 -8.873 1.00 0.00 C ATOM 187 CG ASP A 15 -2.041 10.755 -9.089 1.00 0.00 C ATOM 188 OD1 ASP A 15 -3.150 10.596 -9.642 1.00 0.00 O ATOM 189 OD2 ASP A 15 -1.621 11.866 -8.704 1.00 0.00 O ATOM 0 H ASP A 15 -3.579 8.890 -8.570 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.054 7.747 -7.692 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.147 9.864 -8.650 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.117 8.959 -9.795 1.00 0.00 H new ATOM 194 N TYR A 16 -1.020 8.694 -5.404 1.00 0.00 N ATOM 195 CA TYR A 16 -0.857 9.280 -4.078 1.00 0.00 C ATOM 196 C TYR A 16 0.538 9.874 -3.913 1.00 0.00 C ATOM 197 O TYR A 16 1.539 9.158 -3.956 1.00 0.00 O ATOM 198 CB TYR A 16 -1.106 8.226 -2.998 1.00 0.00 C ATOM 199 CG TYR A 16 -1.139 8.792 -1.596 1.00 0.00 C ATOM 200 CD1 TYR A 16 -1.802 9.982 -1.322 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.509 8.135 -0.546 1.00 0.00 C ATOM 202 CE1 TYR A 16 -1.834 10.502 -0.043 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.537 8.648 0.737 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.200 9.832 0.983 1.00 0.00 C ATOM 205 OH TYR A 16 -1.231 10.347 2.259 1.00 0.00 O ATOM 0 H TYR A 16 -0.692 7.731 -5.483 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.588 10.081 -3.970 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.053 7.726 -3.201 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.326 7.467 -3.056 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.300 10.509 -2.122 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.011 7.208 -0.736 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.353 11.429 0.153 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.043 8.125 1.542 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.916 9.882 2.783 1.00 0.00 H new ATOM 215 N ASP A 17 0.596 11.188 -3.723 1.00 0.00 N ATOM 216 CA ASP A 17 1.867 11.880 -3.549 1.00 0.00 C ATOM 217 C ASP A 17 1.956 12.515 -2.165 1.00 0.00 C ATOM 218 O ASP A 17 1.846 13.730 -2.004 1.00 0.00 O ATOM 219 CB ASP A 17 2.041 12.951 -4.627 1.00 0.00 C ATOM 220 CG ASP A 17 3.455 13.493 -4.683 1.00 0.00 C ATOM 221 OD1 ASP A 17 3.981 13.889 -3.622 1.00 0.00 O ATOM 222 OD2 ASP A 17 4.037 13.523 -5.788 1.00 0.00 O ATOM 0 H ASP A 17 -0.223 11.795 -3.686 1.00 0.00 H new ATOM 0 HA ASP A 17 2.667 11.146 -3.644 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.778 12.531 -5.598 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.348 13.771 -4.436 1.00 0.00 H new ATOM 227 N PRO A 18 2.158 11.673 -1.140 1.00 0.00 N ATOM 228 CA PRO A 18 2.265 12.130 0.249 1.00 0.00 C ATOM 229 C PRO A 18 3.550 12.908 0.507 1.00 0.00 C ATOM 230 O PRO A 18 3.717 13.519 1.561 1.00 0.00 O ATOM 231 CB PRO A 18 2.258 10.826 1.052 1.00 0.00 C ATOM 232 CG PRO A 18 2.774 9.797 0.106 1.00 0.00 C ATOM 233 CD PRO A 18 2.298 10.212 -1.258 1.00 0.00 C ATOM 0 HA PRO A 18 1.461 12.816 0.516 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.890 10.903 1.937 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.254 10.579 1.397 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.862 9.746 0.141 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.400 8.806 0.365 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.013 9.938 -2.034 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.351 9.737 -1.515 1.00 0.00 H new ATOM 368 N ARG A 30 4.519 8.358 4.441 1.00 0.00 N ATOM 369 CA ARG A 30 3.838 7.325 3.670 1.00 0.00 C ATOM 370 C ARG A 30 4.560 7.065 2.352 1.00 0.00 C ATOM 371 O ARG A 30 5.468 7.805 1.972 1.00 0.00 O ATOM 372 CB ARG A 30 2.389 7.734 3.399 1.00 0.00 C ATOM 373 CG ARG A 30 1.539 7.838 4.655 1.00 0.00 C ATOM 374 CD ARG A 30 0.472 8.912 4.518 1.00 0.00 C ATOM 375 NE ARG A 30 -0.258 9.121 5.766 1.00 0.00 N ATOM 376 CZ ARG A 30 -1.006 10.191 6.010 1.00 0.00 C ATOM 377 NH1 ARG A 30 -1.123 11.144 5.096 1.00 0.00 N ATOM 378 NH2 ARG A 30 -1.639 10.310 7.170 1.00 0.00 N ATOM 0 HA ARG A 30 3.846 6.405 4.255 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.382 8.695 2.885 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.936 7.008 2.723 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.066 6.877 4.856 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.177 8.064 5.510 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.937 9.848 4.209 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.228 8.629 3.732 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.189 8.406 6.490 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.638 11.056 4.203 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.698 11.965 5.286 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.552 9.579 7.876 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.213 11.132 7.356 1.00 0.00 H new ATOM 392 N LEU A 31 4.151 6.009 1.658 1.00 0.00 N ATOM 393 CA LEU A 31 4.759 5.650 0.381 1.00 0.00 C ATOM 394 C LEU A 31 3.962 6.229 -0.783 1.00 0.00 C ATOM 395 O LEU A 31 2.746 6.057 -0.863 1.00 0.00 O ATOM 396 CB LEU A 31 4.848 4.129 0.246 1.00 0.00 C ATOM 397 CG LEU A 31 5.791 3.422 1.220 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.763 1.919 0.995 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.208 3.959 1.074 1.00 0.00 C ATOM 0 H LEU A 31 3.401 5.386 1.958 1.00 0.00 H new ATOM 0 HA LEU A 31 5.764 6.071 0.354 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.848 3.714 0.374 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.164 3.892 -0.770 1.00 0.00 H new ATOM 0 HG LEU A 31 5.450 3.622 2.236 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.440 1.433 1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.750 1.547 1.151 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.078 1.698 -0.025 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.866 3.445 1.775 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.558 3.789 0.056 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.216 5.028 1.287 1.00 0.00 H new ATOM 411 N ALA A 32 4.656 6.915 -1.685 1.00 0.00 N ATOM 412 CA ALA A 32 4.015 7.517 -2.848 1.00 0.00 C ATOM 413 C ALA A 32 3.625 6.455 -3.871 1.00 0.00 C ATOM 414 O ALA A 32 4.481 5.743 -4.398 1.00 0.00 O ATOM 415 CB ALA A 32 4.933 8.551 -3.482 1.00 0.00 C ATOM 0 H ALA A 32 5.663 7.068 -1.633 1.00 0.00 H new ATOM 0 HA ALA A 32 3.104 8.014 -2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.441 8.992 -4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.157 9.332 -2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.860 8.071 -3.796 1.00 0.00 H new ATOM 421 N LEU A 33 2.330 6.352 -4.146 1.00 0.00 N ATOM 422 CA LEU A 33 1.827 5.375 -5.106 1.00 0.00 C ATOM 423 C LEU A 33 1.388 6.058 -6.398 1.00 0.00 C ATOM 424 O LEU A 33 1.096 7.253 -6.411 1.00 0.00 O ATOM 425 CB LEU A 33 0.656 4.596 -4.504 1.00 0.00 C ATOM 426 CG LEU A 33 0.890 3.998 -3.117 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.350 3.260 -2.638 1.00 0.00 C ATOM 428 CD2 LEU A 33 2.094 3.067 -3.133 1.00 0.00 C ATOM 0 H LEU A 33 1.609 6.933 -3.718 1.00 0.00 H new ATOM 0 HA LEU A 33 2.635 4.682 -5.339 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.207 5.260 -4.450 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.394 3.788 -5.187 1.00 0.00 H new ATOM 0 HG LEU A 33 1.095 4.812 -2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.165 2.841 -1.649 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.189 3.954 -2.587 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.586 2.455 -3.334 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.245 2.651 -2.137 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.919 2.258 -3.842 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.981 3.625 -3.432 1.00 0.00 H new ATOM 440 N ARG A 34 1.344 5.289 -7.481 1.00 0.00 N ATOM 441 CA ARG A 34 0.940 5.819 -8.778 1.00 0.00 C ATOM 442 C ARG A 34 -0.171 4.971 -9.390 1.00 0.00 C ATOM 443 O ARG A 34 -0.270 3.774 -9.122 1.00 0.00 O ATOM 444 CB ARG A 34 2.138 5.872 -9.727 1.00 0.00 C ATOM 445 CG ARG A 34 1.825 6.512 -11.069 1.00 0.00 C ATOM 446 CD ARG A 34 1.409 7.966 -10.910 1.00 0.00 C ATOM 447 NE ARG A 34 2.045 8.829 -11.902 1.00 0.00 N ATOM 448 CZ ARG A 34 3.336 9.138 -11.887 1.00 0.00 C ATOM 449 NH1 ARG A 34 4.126 8.658 -10.936 1.00 0.00 N ATOM 450 NH2 ARG A 34 3.841 9.930 -12.825 1.00 0.00 N ATOM 0 H ARG A 34 1.583 4.297 -7.486 1.00 0.00 H new ATOM 0 HA ARG A 34 0.560 6.830 -8.627 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.945 6.427 -9.249 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.503 4.859 -9.894 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.701 6.452 -11.715 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.027 5.956 -11.561 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.326 8.045 -11.002 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.670 8.310 -9.909 1.00 0.00 H new ATOM 0 HE ARG A 34 1.465 9.215 -12.647 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.742 8.049 -10.213 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.117 8.897 -10.928 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.237 10.302 -13.558 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.833 10.167 -12.813 1.00 0.00 H new ATOM 464 N ALA A 35 -1.004 5.600 -10.213 1.00 0.00 N ATOM 465 CA ALA A 35 -2.106 4.902 -10.864 1.00 0.00 C ATOM 466 C ALA A 35 -1.618 3.640 -11.566 1.00 0.00 C ATOM 467 O ALA A 35 -1.022 3.706 -12.641 1.00 0.00 O ATOM 468 CB ALA A 35 -2.802 5.824 -11.854 1.00 0.00 C ATOM 0 H ALA A 35 -0.937 6.591 -10.445 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.820 4.605 -10.096 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.623 5.290 -12.333 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.193 6.694 -11.327 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.089 6.149 -12.612 1.00 0.00 H new ATOM 474 N GLY A 36 -1.875 2.489 -10.952 1.00 0.00 N ATOM 475 CA GLY A 36 -1.454 1.228 -11.533 1.00 0.00 C ATOM 476 C GLY A 36 -0.186 0.691 -10.898 1.00 0.00 C ATOM 477 O GLY A 36 0.578 -0.033 -11.537 1.00 0.00 O ATOM 0 H GLY A 36 -2.367 2.408 -10.062 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.252 0.495 -11.419 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.293 1.360 -12.603 1.00 0.00 H new ATOM 481 N ASP A 37 0.040 1.048 -9.639 1.00 0.00 N ATOM 482 CA ASP A 37 1.224 0.598 -8.917 1.00 0.00 C ATOM 483 C ASP A 37 0.902 -0.609 -8.043 1.00 0.00 C ATOM 484 O ASP A 37 0.235 -0.485 -7.016 1.00 0.00 O ATOM 485 CB ASP A 37 1.785 1.732 -8.057 1.00 0.00 C ATOM 486 CG ASP A 37 2.811 2.567 -8.797 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.985 2.351 -10.014 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.441 3.437 -8.158 1.00 0.00 O ATOM 0 H ASP A 37 -0.582 1.648 -9.097 1.00 0.00 H new ATOM 0 HA ASP A 37 1.975 0.303 -9.649 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.967 2.374 -7.729 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.241 1.312 -7.160 1.00 0.00 H new ATOM 493 N VAL A 38 1.380 -1.778 -8.457 1.00 0.00 N ATOM 494 CA VAL A 38 1.143 -3.009 -7.712 1.00 0.00 C ATOM 495 C VAL A 38 2.031 -3.081 -6.474 1.00 0.00 C ATOM 496 O VAL A 38 3.219 -3.389 -6.567 1.00 0.00 O ATOM 497 CB VAL A 38 1.396 -4.252 -8.585 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.187 -5.524 -7.778 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.496 -4.234 -9.811 1.00 0.00 C ATOM 0 H VAL A 38 1.934 -1.899 -9.305 1.00 0.00 H new ATOM 0 HA VAL A 38 0.097 -2.997 -7.406 1.00 0.00 H new ATOM 0 HB VAL A 38 2.432 -4.232 -8.923 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.370 -6.391 -8.412 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.878 -5.538 -6.935 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.162 -5.556 -7.407 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.688 -5.120 -10.417 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.548 -4.229 -9.496 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.701 -3.340 -10.400 1.00 0.00 H new ATOM 509 N VAL A 39 1.446 -2.796 -5.315 1.00 0.00 N ATOM 510 CA VAL A 39 2.183 -2.830 -4.058 1.00 0.00 C ATOM 511 C VAL A 39 1.747 -4.011 -3.197 1.00 0.00 C ATOM 512 O VAL A 39 0.572 -4.377 -3.178 1.00 0.00 O ATOM 513 CB VAL A 39 1.990 -1.528 -3.259 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.518 -1.306 -2.946 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.816 -1.559 -1.981 1.00 0.00 C ATOM 0 H VAL A 39 0.463 -2.539 -5.221 1.00 0.00 H new ATOM 0 HA VAL A 39 3.237 -2.939 -4.312 1.00 0.00 H new ATOM 0 HB VAL A 39 2.337 -0.694 -3.869 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.402 -0.381 -2.381 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.045 -1.236 -3.877 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.141 -2.142 -2.356 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.667 -0.631 -1.429 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.502 -2.402 -1.365 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.871 -1.667 -2.232 1.00 0.00 H new ATOM 525 N MET A 40 2.702 -4.602 -2.487 1.00 0.00 N ATOM 526 CA MET A 40 2.416 -5.741 -1.622 1.00 0.00 C ATOM 527 C MET A 40 2.293 -5.301 -0.166 1.00 0.00 C ATOM 528 O MET A 40 3.233 -4.750 0.407 1.00 0.00 O ATOM 529 CB MET A 40 3.512 -6.799 -1.757 1.00 0.00 C ATOM 530 CG MET A 40 3.338 -7.979 -0.815 1.00 0.00 C ATOM 531 SD MET A 40 3.899 -9.533 -1.536 1.00 0.00 S ATOM 532 CE MET A 40 2.334 -10.293 -1.963 1.00 0.00 C ATOM 0 H MET A 40 3.680 -4.312 -2.493 1.00 0.00 H new ATOM 0 HA MET A 40 1.465 -6.172 -1.934 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.528 -7.164 -2.784 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.480 -6.334 -1.568 1.00 0.00 H new ATOM 0 HG2 MET A 40 3.891 -7.789 0.105 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.287 -8.069 -0.542 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.135 -11.122 -1.284 1.00 0.00 H new ATOM 0 HE2 MET A 40 1.536 -9.555 -1.879 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.378 -10.665 -2.986 1.00 0.00 H new ATOM 542 N VAL A 41 1.129 -5.548 0.426 1.00 0.00 N ATOM 543 CA VAL A 41 0.884 -5.179 1.815 1.00 0.00 C ATOM 544 C VAL A 41 1.019 -6.385 2.737 1.00 0.00 C ATOM 545 O VAL A 41 1.006 -7.530 2.284 1.00 0.00 O ATOM 546 CB VAL A 41 -0.517 -4.564 1.994 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.586 -3.193 1.338 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.581 -5.491 1.425 1.00 0.00 C ATOM 0 H VAL A 41 0.341 -6.002 -0.035 1.00 0.00 H new ATOM 0 HA VAL A 41 1.636 -4.436 2.082 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.708 -4.440 3.060 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.583 -2.774 1.475 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.151 -2.533 1.796 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.375 -3.288 0.273 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.565 -5.042 1.560 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.396 -5.648 0.362 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.545 -6.448 1.945 1.00 0.00 H new ATOM 558 N TYR A 42 1.149 -6.122 4.032 1.00 0.00 N ATOM 559 CA TYR A 42 1.289 -7.186 5.019 1.00 0.00 C ATOM 560 C TYR A 42 0.344 -6.965 6.196 1.00 0.00 C ATOM 561 O TYR A 42 0.197 -5.847 6.687 1.00 0.00 O ATOM 562 CB TYR A 42 2.733 -7.262 5.517 1.00 0.00 C ATOM 563 CG TYR A 42 3.746 -7.459 4.411 1.00 0.00 C ATOM 564 CD1 TYR A 42 3.857 -8.677 3.753 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.590 -6.426 4.024 1.00 0.00 C ATOM 566 CE1 TYR A 42 4.781 -8.862 2.743 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.516 -6.601 3.014 1.00 0.00 C ATOM 568 CZ TYR A 42 5.608 -7.820 2.377 1.00 0.00 C ATOM 569 OH TYR A 42 6.529 -8.000 1.370 1.00 0.00 O ATOM 0 H TYR A 42 1.160 -5.180 4.423 1.00 0.00 H new ATOM 0 HA TYR A 42 1.028 -8.129 4.539 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.971 -6.346 6.057 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.820 -8.083 6.229 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.210 -9.494 4.036 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.521 -5.470 4.521 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.856 -9.816 2.243 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.164 -5.787 2.725 1.00 0.00 H new ATOM 0 HH TYR A 42 6.528 -7.216 0.782 1.00 0.00 H new ATOM 579 N GLY A 43 -0.295 -8.042 6.644 1.00 0.00 N ATOM 580 CA GLY A 43 -1.217 -7.946 7.760 1.00 0.00 C ATOM 581 C GLY A 43 -2.277 -6.883 7.547 1.00 0.00 C ATOM 582 O GLY A 43 -2.372 -6.276 6.480 1.00 0.00 O ATOM 0 H GLY A 43 -0.190 -8.979 6.254 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.700 -8.911 7.912 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.660 -7.722 8.669 1.00 0.00 H new ATOM 586 N PRO A 44 -3.098 -6.646 8.580 1.00 0.00 N ATOM 587 CA PRO A 44 -4.171 -5.648 8.525 1.00 0.00 C ATOM 588 C PRO A 44 -3.636 -4.221 8.496 1.00 0.00 C ATOM 589 O PRO A 44 -2.432 -4.003 8.367 1.00 0.00 O ATOM 590 CB PRO A 44 -4.955 -5.899 9.816 1.00 0.00 C ATOM 591 CG PRO A 44 -3.968 -6.519 10.744 1.00 0.00 C ATOM 592 CD PRO A 44 -3.042 -7.332 9.882 1.00 0.00 C ATOM 0 HA PRO A 44 -4.771 -5.744 7.620 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.353 -4.970 10.224 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.804 -6.560 9.642 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.418 -5.756 11.295 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.467 -7.148 11.481 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -2.029 -7.348 10.284 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.371 -8.368 9.805 1.00 0.00 H new ATOM 600 N MET A 45 -4.538 -3.253 8.619 1.00 0.00 N ATOM 601 CA MET A 45 -4.154 -1.846 8.608 1.00 0.00 C ATOM 602 C MET A 45 -4.145 -1.274 10.022 1.00 0.00 C ATOM 603 O MET A 45 -4.506 -1.958 10.981 1.00 0.00 O ATOM 604 CB MET A 45 -5.111 -1.041 7.726 1.00 0.00 C ATOM 605 CG MET A 45 -6.549 -1.054 8.220 1.00 0.00 C ATOM 606 SD MET A 45 -7.564 -2.275 7.366 1.00 0.00 S ATOM 607 CE MET A 45 -7.952 -1.396 5.855 1.00 0.00 C ATOM 0 H MET A 45 -5.539 -3.417 8.727 1.00 0.00 H new ATOM 0 HA MET A 45 -3.146 -1.773 8.199 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.763 -0.009 7.673 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.080 -1.440 6.712 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.560 -1.262 9.290 1.00 0.00 H new ATOM 0 HG3 MET A 45 -6.985 -0.065 8.083 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.486 -2.060 5.175 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.577 -0.534 6.086 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.029 -1.059 5.383 1.00 0.00 H new ATOM 617 N ASP A 46 -3.731 -0.018 10.145 1.00 0.00 N ATOM 618 CA ASP A 46 -3.676 0.645 11.443 1.00 0.00 C ATOM 619 C ASP A 46 -5.031 1.247 11.804 1.00 0.00 C ATOM 620 O ASP A 46 -6.028 1.011 11.120 1.00 0.00 O ATOM 621 CB ASP A 46 -2.605 1.737 11.436 1.00 0.00 C ATOM 622 CG ASP A 46 -1.835 1.800 12.740 1.00 0.00 C ATOM 623 OD1 ASP A 46 -2.348 1.289 13.757 1.00 0.00 O ATOM 624 OD2 ASP A 46 -0.719 2.362 12.744 1.00 0.00 O ATOM 0 H ASP A 46 -3.429 0.562 9.362 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.419 -0.102 12.194 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.911 1.556 10.616 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.075 2.702 11.248 1.00 0.00 H new ATOM 629 N ASP A 47 -5.060 2.023 12.881 1.00 0.00 N ATOM 630 CA ASP A 47 -6.292 2.658 13.333 1.00 0.00 C ATOM 631 C ASP A 47 -6.734 3.743 12.356 1.00 0.00 C ATOM 632 O ASP A 47 -7.928 3.994 12.192 1.00 0.00 O ATOM 633 CB ASP A 47 -6.101 3.257 14.727 1.00 0.00 C ATOM 634 CG ASP A 47 -7.418 3.559 15.414 1.00 0.00 C ATOM 635 OD1 ASP A 47 -8.391 2.810 15.185 1.00 0.00 O ATOM 636 OD2 ASP A 47 -7.477 4.544 16.180 1.00 0.00 O ATOM 0 H ASP A 47 -4.244 2.228 13.458 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.069 1.895 13.377 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.525 2.564 15.341 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.517 4.174 14.648 1.00 0.00 H new ATOM 641 N GLN A 48 -5.764 4.383 11.711 1.00 0.00 N ATOM 642 CA GLN A 48 -6.054 5.442 10.752 1.00 0.00 C ATOM 643 C GLN A 48 -6.556 4.861 9.434 1.00 0.00 C ATOM 644 O GLN A 48 -7.279 5.520 8.689 1.00 0.00 O ATOM 645 CB GLN A 48 -4.806 6.292 10.506 1.00 0.00 C ATOM 646 CG GLN A 48 -4.534 7.307 11.604 1.00 0.00 C ATOM 647 CD GLN A 48 -5.640 8.336 11.733 1.00 0.00 C ATOM 648 OE1 GLN A 48 -5.762 9.241 10.906 1.00 0.00 O ATOM 649 NE2 GLN A 48 -6.453 8.204 12.774 1.00 0.00 N ATOM 0 H GLN A 48 -4.771 4.187 11.835 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.838 6.073 11.172 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.942 5.634 10.409 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -4.915 6.817 9.557 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.415 6.786 12.554 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.592 7.815 11.399 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.315 7.439 13.435 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.215 8.867 12.913 1.00 0.00 H new ATOM 658 N GLY A 49 -6.166 3.621 9.153 1.00 0.00 N ATOM 659 CA GLY A 49 -6.586 2.972 7.925 1.00 0.00 C ATOM 660 C GLY A 49 -5.475 2.906 6.896 1.00 0.00 C ATOM 661 O GLY A 49 -5.712 3.102 5.703 1.00 0.00 O ATOM 0 H GLY A 49 -5.567 3.055 9.754 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -6.929 1.962 8.150 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.435 3.511 7.505 1.00 0.00 H new ATOM 665 N PHE A 50 -4.260 2.629 7.356 1.00 0.00 N ATOM 666 CA PHE A 50 -3.108 2.540 6.467 1.00 0.00 C ATOM 667 C PHE A 50 -2.498 1.142 6.505 1.00 0.00 C ATOM 668 O PHE A 50 -2.348 0.547 7.573 1.00 0.00 O ATOM 669 CB PHE A 50 -2.054 3.579 6.856 1.00 0.00 C ATOM 670 CG PHE A 50 -2.350 4.957 6.336 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.219 5.796 7.014 1.00 0.00 C ATOM 672 CD2 PHE A 50 -1.758 5.413 5.170 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.493 7.064 6.537 1.00 0.00 C ATOM 674 CE2 PHE A 50 -2.028 6.680 4.688 1.00 0.00 C ATOM 675 CZ PHE A 50 -2.896 7.507 5.373 1.00 0.00 C ATOM 0 H PHE A 50 -4.047 2.462 8.340 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.449 2.741 5.451 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.978 3.618 7.943 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.083 3.258 6.479 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.688 5.456 7.926 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.077 4.771 4.631 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.174 7.708 7.074 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.561 7.023 3.777 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.108 8.498 4.999 1.00 0.00 H new ATOM 685 N TYR A 51 -2.148 0.623 5.333 1.00 0.00 N ATOM 686 CA TYR A 51 -1.558 -0.706 5.231 1.00 0.00 C ATOM 687 C TYR A 51 -0.034 -0.627 5.241 1.00 0.00 C ATOM 688 O TYR A 51 0.546 0.434 5.011 1.00 0.00 O ATOM 689 CB TYR A 51 -2.035 -1.402 3.956 1.00 0.00 C ATOM 690 CG TYR A 51 -3.370 -2.095 4.107 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.594 -2.995 5.142 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.407 -1.850 3.216 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.813 -3.631 5.284 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.629 -2.480 3.351 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.827 -3.370 4.387 1.00 0.00 C ATOM 696 OH TYR A 51 -7.042 -4.000 4.524 1.00 0.00 O ATOM 0 H TYR A 51 -2.263 1.103 4.440 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.880 -1.286 6.096 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.106 -0.666 3.155 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.288 -2.134 3.651 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.802 -3.201 5.847 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.255 -1.155 2.403 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.970 -4.329 6.093 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.425 -2.277 2.650 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.281 -4.048 5.473 1.00 0.00 H new ATOM 706 N TYR A 52 0.608 -1.758 5.510 1.00 0.00 N ATOM 707 CA TYR A 52 2.064 -1.819 5.553 1.00 0.00 C ATOM 708 C TYR A 52 2.613 -2.588 4.355 1.00 0.00 C ATOM 709 O TYR A 52 2.616 -3.818 4.340 1.00 0.00 O ATOM 710 CB TYR A 52 2.530 -2.478 6.852 1.00 0.00 C ATOM 711 CG TYR A 52 4.027 -2.421 7.057 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.688 -1.203 7.167 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.782 -3.585 7.142 1.00 0.00 C ATOM 714 CE1 TYR A 52 6.055 -1.146 7.354 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.149 -3.538 7.329 1.00 0.00 C ATOM 716 CZ TYR A 52 6.782 -2.316 7.434 1.00 0.00 C ATOM 717 OH TYR A 52 8.144 -2.264 7.621 1.00 0.00 O ATOM 0 H TYR A 52 0.143 -2.645 5.702 1.00 0.00 H new ATOM 0 HA TYR A 52 2.446 -0.799 5.513 1.00 0.00 H new ATOM 0 HB2 TYR A 52 2.038 -1.991 7.694 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.211 -3.520 6.856 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.122 -0.285 7.105 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.290 -4.543 7.060 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.552 -0.191 7.437 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.720 -4.452 7.393 1.00 0.00 H new ATOM 0 HH TYR A 52 8.504 -3.175 7.656 1.00 0.00 H new ATOM 727 N GLY A 53 3.078 -1.851 3.350 1.00 0.00 N ATOM 728 CA GLY A 53 3.623 -2.479 2.160 1.00 0.00 C ATOM 729 C GLY A 53 4.852 -1.762 1.638 1.00 0.00 C ATOM 730 O GLY A 53 5.350 -0.831 2.270 1.00 0.00 O ATOM 0 H GLY A 53 3.087 -0.831 3.339 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.878 -3.515 2.384 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.860 -2.500 1.382 1.00 0.00 H new ATOM 734 N GLU A 54 5.344 -2.199 0.483 1.00 0.00 N ATOM 735 CA GLU A 54 6.525 -1.593 -0.122 1.00 0.00 C ATOM 736 C GLU A 54 6.384 -1.523 -1.639 1.00 0.00 C ATOM 737 O GLU A 54 5.834 -2.430 -2.266 1.00 0.00 O ATOM 738 CB GLU A 54 7.779 -2.387 0.249 1.00 0.00 C ATOM 739 CG GLU A 54 7.930 -3.685 -0.527 1.00 0.00 C ATOM 740 CD GLU A 54 6.830 -4.681 -0.216 1.00 0.00 C ATOM 741 OE1 GLU A 54 5.744 -4.574 -0.822 1.00 0.00 O ATOM 742 OE2 GLU A 54 7.056 -5.568 0.634 1.00 0.00 O ATOM 0 H GLU A 54 4.944 -2.970 -0.052 1.00 0.00 H new ATOM 0 HA GLU A 54 6.619 -0.578 0.264 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.657 -1.765 0.075 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.754 -2.612 1.315 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.927 -3.468 -1.595 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.897 -4.132 -0.295 1.00 0.00 H new ATOM 749 N LEU A 55 6.884 -0.440 -2.225 1.00 0.00 N ATOM 750 CA LEU A 55 6.814 -0.250 -3.669 1.00 0.00 C ATOM 751 C LEU A 55 8.061 0.459 -4.186 1.00 0.00 C ATOM 752 O LEU A 55 8.222 1.665 -4.005 1.00 0.00 O ATOM 753 CB LEU A 55 5.566 0.554 -4.038 1.00 0.00 C ATOM 754 CG LEU A 55 5.366 0.838 -5.527 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.626 -0.310 -6.195 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.614 2.146 -5.724 1.00 0.00 C ATOM 0 H LEU A 55 7.342 0.320 -1.722 1.00 0.00 H new ATOM 0 HA LEU A 55 6.757 -1.233 -4.137 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.691 0.018 -3.670 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.602 1.506 -3.509 1.00 0.00 H new ATOM 0 HG LEU A 55 6.346 0.932 -5.994 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.493 -0.090 -7.254 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.203 -1.228 -6.085 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.650 -0.436 -5.725 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.481 2.332 -6.790 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.638 2.081 -5.242 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.183 2.963 -5.281 1.00 0.00 H new ATOM 768 N GLY A 56 8.942 -0.298 -4.834 1.00 0.00 N ATOM 769 CA GLY A 56 10.162 0.275 -5.369 1.00 0.00 C ATOM 770 C GLY A 56 11.332 0.144 -4.414 1.00 0.00 C ATOM 771 O GLY A 56 12.311 0.883 -4.515 1.00 0.00 O ATOM 0 H GLY A 56 8.831 -1.299 -4.998 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.408 -0.217 -6.310 1.00 0.00 H new ATOM 0 HA3 GLY A 56 9.997 1.329 -5.594 1.00 0.00 H new ATOM 775 N GLY A 57 11.230 -0.798 -3.481 1.00 0.00 N ATOM 776 CA GLY A 57 12.294 -1.005 -2.516 1.00 0.00 C ATOM 777 C GLY A 57 12.194 -0.063 -1.333 1.00 0.00 C ATOM 778 O GLY A 57 13.190 0.211 -0.662 1.00 0.00 O ATOM 0 H GLY A 57 10.429 -1.421 -3.376 1.00 0.00 H new ATOM 0 HA2 GLY A 57 12.263 -2.035 -2.160 1.00 0.00 H new ATOM 0 HA3 GLY A 57 13.257 -0.866 -3.007 1.00 0.00 H new ATOM 782 N HIS A 58 10.989 0.435 -1.075 1.00 0.00 N ATOM 783 CA HIS A 58 10.763 1.352 0.036 1.00 0.00 C ATOM 784 C HIS A 58 9.513 0.960 0.819 1.00 0.00 C ATOM 785 O HIS A 58 8.410 0.938 0.274 1.00 0.00 O ATOM 786 CB HIS A 58 10.628 2.786 -0.478 1.00 0.00 C ATOM 787 CG HIS A 58 11.839 3.276 -1.211 1.00 0.00 C ATOM 788 ND1 HIS A 58 12.884 3.925 -0.588 1.00 0.00 N ATOM 789 CD2 HIS A 58 12.168 3.207 -2.522 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.803 4.236 -1.484 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.393 3.810 -2.666 1.00 0.00 N ATOM 0 H HIS A 58 10.154 0.219 -1.620 1.00 0.00 H new ATOM 0 HA HIS A 58 11.622 1.293 0.704 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.764 2.846 -1.140 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.431 3.448 0.365 1.00 0.00 H new ATOM 0 HD2 HIS A 58 11.577 2.761 -3.308 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.731 4.751 -1.285 1.00 0.00 H new ATOM 0 HE2 HIS A 58 13.904 3.913 -3.543 1.00 0.00 H new ATOM 799 N ARG A 59 9.695 0.651 2.099 1.00 0.00 N ATOM 800 CA ARG A 59 8.583 0.258 2.955 1.00 0.00 C ATOM 801 C ARG A 59 7.956 1.477 3.626 1.00 0.00 C ATOM 802 O ARG A 59 8.609 2.504 3.804 1.00 0.00 O ATOM 803 CB ARG A 59 9.056 -0.735 4.018 1.00 0.00 C ATOM 804 CG ARG A 59 9.368 -2.116 3.465 1.00 0.00 C ATOM 805 CD ARG A 59 10.289 -2.893 4.393 1.00 0.00 C ATOM 806 NE ARG A 59 10.883 -4.052 3.732 1.00 0.00 N ATOM 807 CZ ARG A 59 11.575 -4.988 4.371 1.00 0.00 C ATOM 808 NH1 ARG A 59 11.759 -4.903 5.681 1.00 0.00 N ATOM 809 NH2 ARG A 59 12.083 -6.013 3.699 1.00 0.00 N ATOM 0 H ARG A 59 10.602 0.665 2.565 1.00 0.00 H new ATOM 0 HA ARG A 59 7.828 -0.220 2.331 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.947 -0.337 4.504 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.288 -0.825 4.786 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.440 -2.670 3.323 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.835 -2.020 2.485 1.00 0.00 H new ATOM 0 HD2 ARG A 59 11.081 -2.235 4.752 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.728 -3.223 5.267 1.00 0.00 H new ATOM 0 HE ARG A 59 10.759 -4.148 2.724 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.369 -4.117 6.201 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.291 -5.624 6.169 1.00 0.00 H new ATOM 0 HH21 ARG A 59 11.942 -6.082 2.691 1.00 0.00 H new ATOM 0 HH22 ARG A 59 12.615 -6.732 4.190 1.00 0.00 H new ATOM 823 N GLY A 60 6.684 1.354 3.995 1.00 0.00 N ATOM 824 CA GLY A 60 5.991 2.453 4.641 1.00 0.00 C ATOM 825 C GLY A 60 4.493 2.229 4.718 1.00 0.00 C ATOM 826 O GLY A 60 3.995 1.175 4.318 1.00 0.00 O ATOM 0 H GLY A 60 6.122 0.514 3.858 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.387 2.587 5.647 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.190 3.375 4.095 1.00 0.00 H new ATOM 830 N LEU A 61 3.774 3.219 5.233 1.00 0.00 N ATOM 831 CA LEU A 61 2.324 3.124 5.362 1.00 0.00 C ATOM 832 C LEU A 61 1.631 3.628 4.100 1.00 0.00 C ATOM 833 O LEU A 61 1.902 4.733 3.629 1.00 0.00 O ATOM 834 CB LEU A 61 1.847 3.926 6.575 1.00 0.00 C ATOM 835 CG LEU A 61 2.126 3.304 7.943 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.711 4.253 9.056 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.405 1.970 8.080 1.00 0.00 C ATOM 0 H LEU A 61 4.171 4.097 5.568 1.00 0.00 H new ATOM 0 HA LEU A 61 2.064 2.075 5.502 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.317 4.909 6.543 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.772 4.083 6.482 1.00 0.00 H new ATOM 0 HG LEU A 61 3.198 3.125 8.027 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.917 3.793 10.022 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.273 5.183 8.970 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.645 4.465 8.975 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.615 1.542 9.060 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.331 2.124 7.974 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.752 1.288 7.304 1.00 0.00 H new ATOM 849 N VAL A 62 0.733 2.812 3.559 1.00 0.00 N ATOM 850 CA VAL A 62 -0.003 3.176 2.353 1.00 0.00 C ATOM 851 C VAL A 62 -1.493 3.317 2.640 1.00 0.00 C ATOM 852 O VAL A 62 -2.024 2.744 3.592 1.00 0.00 O ATOM 853 CB VAL A 62 0.198 2.133 1.237 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.553 2.318 0.571 1.00 0.00 C ATOM 855 CG2 VAL A 62 0.056 0.724 1.793 1.00 0.00 C ATOM 0 H VAL A 62 0.497 1.894 3.936 1.00 0.00 H new ATOM 0 HA VAL A 62 0.391 4.136 2.019 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.574 2.281 0.482 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.677 1.573 -0.214 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.612 3.316 0.137 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.342 2.198 1.313 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.201 0.000 0.991 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.805 0.562 2.568 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.940 0.599 2.219 1.00 0.00 H new ATOM 865 N PRO A 63 -2.187 4.096 1.798 1.00 0.00 N ATOM 866 CA PRO A 63 -3.627 4.330 1.939 1.00 0.00 C ATOM 867 C PRO A 63 -4.450 3.087 1.621 1.00 0.00 C ATOM 868 O PRO A 63 -4.287 2.476 0.565 1.00 0.00 O ATOM 869 CB PRO A 63 -3.909 5.434 0.917 1.00 0.00 C ATOM 870 CG PRO A 63 -2.834 5.290 -0.103 1.00 0.00 C ATOM 871 CD PRO A 63 -1.619 4.810 0.641 1.00 0.00 C ATOM 0 HA PRO A 63 -3.898 4.597 2.960 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.896 5.317 0.470 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -3.884 6.420 1.382 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.123 4.580 -0.877 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.637 6.240 -0.600 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -1.005 4.153 0.026 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.985 5.640 0.953 1.00 0.00 H new ATOM 879 N ALA A 64 -5.335 2.717 2.541 1.00 0.00 N ATOM 880 CA ALA A 64 -6.185 1.547 2.357 1.00 0.00 C ATOM 881 C ALA A 64 -7.484 1.919 1.650 1.00 0.00 C ATOM 882 O ALA A 64 -8.412 1.114 1.572 1.00 0.00 O ATOM 883 CB ALA A 64 -6.481 0.894 3.699 1.00 0.00 C ATOM 0 H ALA A 64 -5.482 3.211 3.421 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.650 0.835 1.729 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.117 0.022 3.547 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.546 0.585 4.167 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.992 1.607 4.346 1.00 0.00 H new ATOM 889 N HIS A 65 -7.543 3.143 1.135 1.00 0.00 N ATOM 890 CA HIS A 65 -8.729 3.621 0.434 1.00 0.00 C ATOM 891 C HIS A 65 -8.417 3.899 -1.034 1.00 0.00 C ATOM 892 O HIS A 65 -9.303 3.847 -1.888 1.00 0.00 O ATOM 893 CB HIS A 65 -9.267 4.887 1.102 1.00 0.00 C ATOM 894 CG HIS A 65 -8.256 5.988 1.200 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.226 5.985 2.116 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.120 7.131 0.487 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.502 7.079 1.965 1.00 0.00 C ATOM 898 NE2 HIS A 65 -7.023 7.792 0.983 1.00 0.00 N ATOM 0 H HIS A 65 -6.783 3.822 1.190 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.490 2.842 0.485 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.130 5.246 0.540 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.619 4.638 2.103 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -8.756 7.461 -0.321 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.631 7.345 2.546 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.668 8.688 0.648 1.00 0.00 H new ATOM 906 N LEU A 66 -7.154 4.195 -1.319 1.00 0.00 N ATOM 907 CA LEU A 66 -6.725 4.482 -2.683 1.00 0.00 C ATOM 908 C LEU A 66 -6.403 3.194 -3.435 1.00 0.00 C ATOM 909 O LEU A 66 -6.500 3.138 -4.662 1.00 0.00 O ATOM 910 CB LEU A 66 -5.500 5.398 -2.672 1.00 0.00 C ATOM 911 CG LEU A 66 -5.699 6.777 -2.041 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.383 7.537 -1.992 1.00 0.00 C ATOM 913 CD2 LEU A 66 -6.746 7.569 -2.811 1.00 0.00 C ATOM 0 H LEU A 66 -6.409 4.243 -0.624 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.544 4.986 -3.196 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.696 4.890 -2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.165 5.536 -3.700 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.054 6.640 -1.019 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.545 8.516 -1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.661 6.977 -1.397 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.998 7.664 -3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -6.875 8.547 -2.348 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.420 7.696 -3.843 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.694 7.032 -2.794 1.00 0.00 H new ATOM 925 N LEU A 67 -6.023 2.161 -2.693 1.00 0.00 N ATOM 926 CA LEU A 67 -5.689 0.872 -3.289 1.00 0.00 C ATOM 927 C LEU A 67 -6.939 0.179 -3.822 1.00 0.00 C ATOM 928 O LEU A 67 -8.062 0.585 -3.522 1.00 0.00 O ATOM 929 CB LEU A 67 -4.995 -0.023 -2.261 1.00 0.00 C ATOM 930 CG LEU A 67 -3.562 0.363 -1.894 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.987 -0.618 -0.883 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.689 0.420 -3.140 1.00 0.00 C ATOM 0 H LEU A 67 -5.938 2.190 -1.677 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.010 1.050 -4.123 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.593 -0.027 -1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.989 -1.044 -2.643 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.578 1.354 -1.440 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.966 -0.327 -0.634 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.598 -0.610 0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.984 -1.621 -1.310 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.673 0.696 -2.860 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.679 -0.557 -3.623 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.089 1.162 -3.831 1.00 0.00 H new ATOM 944 N ASP A 68 -6.736 -0.870 -4.612 1.00 0.00 N ATOM 945 CA ASP A 68 -7.846 -1.622 -5.184 1.00 0.00 C ATOM 946 C ASP A 68 -7.589 -3.123 -5.096 1.00 0.00 C ATOM 947 O ASP A 68 -6.475 -3.588 -5.340 1.00 0.00 O ATOM 948 CB ASP A 68 -8.068 -1.215 -6.642 1.00 0.00 C ATOM 949 CG ASP A 68 -9.464 -1.551 -7.130 1.00 0.00 C ATOM 950 OD1 ASP A 68 -10.439 -1.073 -6.513 1.00 0.00 O ATOM 951 OD2 ASP A 68 -9.580 -2.289 -8.130 1.00 0.00 O ATOM 0 H ASP A 68 -5.813 -1.218 -4.871 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.743 -1.391 -4.609 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.897 -0.144 -6.747 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.335 -1.718 -7.272 1.00 0.00 H new ATOM 956 N HIS A 69 -8.625 -3.877 -4.744 1.00 0.00 N ATOM 957 CA HIS A 69 -8.511 -5.326 -4.622 1.00 0.00 C ATOM 958 C HIS A 69 -8.623 -5.996 -5.989 1.00 0.00 C ATOM 959 O HIS A 69 -9.715 -6.123 -6.541 1.00 0.00 O ATOM 960 CB HIS A 69 -9.592 -5.867 -3.686 1.00 0.00 C ATOM 961 CG HIS A 69 -9.554 -5.264 -2.316 1.00 0.00 C ATOM 962 ND1 HIS A 69 -9.921 -3.960 -2.057 1.00 0.00 N ATOM 963 CD2 HIS A 69 -9.192 -5.795 -1.125 1.00 0.00 C ATOM 964 CE1 HIS A 69 -9.785 -3.715 -0.766 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.344 -4.812 -0.178 1.00 0.00 N ATOM 0 H HIS A 69 -9.554 -3.509 -4.538 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.531 -5.555 -4.203 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.571 -5.681 -4.129 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.480 -6.948 -3.602 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -8.848 -6.804 -0.952 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -9.998 -2.777 -0.275 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.148 -4.913 0.818 1.00 0.00 H new ATOM 973 N MET A 70 -7.485 -6.421 -6.528 1.00 0.00 N ATOM 974 CA MET A 70 -7.456 -7.079 -7.830 1.00 0.00 C ATOM 975 C MET A 70 -8.388 -8.286 -7.850 1.00 0.00 C ATOM 976 O MET A 70 -8.621 -8.919 -6.821 1.00 0.00 O ATOM 977 CB MET A 70 -6.030 -7.514 -8.173 1.00 0.00 C ATOM 978 CG MET A 70 -5.236 -6.458 -8.924 1.00 0.00 C ATOM 979 SD MET A 70 -3.897 -7.162 -9.905 1.00 0.00 S ATOM 980 CE MET A 70 -2.500 -6.884 -8.820 1.00 0.00 C ATOM 0 H MET A 70 -6.572 -6.322 -6.084 1.00 0.00 H new ATOM 0 HA MET A 70 -7.800 -6.365 -8.578 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.504 -7.765 -7.252 1.00 0.00 H new ATOM 0 HB3 MET A 70 -6.071 -8.422 -8.775 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.907 -5.902 -9.579 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.823 -5.745 -8.211 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.669 -6.474 -9.394 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.782 -6.180 -8.037 1.00 0.00 H new ATOM 0 HE3 MET A 70 -2.197 -7.828 -8.367 1.00 0.00 H new