USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=8 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 -124:sc= -1.1 (180deg=-6.5!) USER MOD Set 1.2: A 69 HIS : no HD1:sc= -0.0266 X(o=-1.1,f=-1.6) USER MOD Set 2.1: A 45 MET CE :methyl -117:sc= -1.62 (180deg=-5.29!) USER MOD Set 2.2: A 51 TYR OH : rot 52:sc= 0.998 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 113:sc= -0.246 USER MOD Single : A 40 MET CE :methyl 156:sc= 0 (180deg=-0.507) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.275 X(o=-0.27,f=-0.27) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= -0.577 X(o=-0.58,f=-0.31) USER MOD Single : A 65 HIS : no HD1:sc= -0.92 K(o=-0.92,f=-2.1) USER MOD Single : A 70 MET CE :methyl -129:sc= -0.138 (180deg=-1.54!) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.302 -9.670 0.711 1.00 0.00 N ATOM 67 CA LYS A 8 -1.339 -9.452 -0.291 1.00 0.00 C ATOM 68 C LYS A 8 -0.868 -8.468 -1.357 1.00 0.00 C ATOM 69 O LYS A 8 0.020 -7.651 -1.112 1.00 0.00 O ATOM 70 CB LYS A 8 -2.616 -8.931 0.372 1.00 0.00 C ATOM 71 CG LYS A 8 -3.889 -9.382 -0.322 1.00 0.00 C ATOM 72 CD LYS A 8 -5.090 -9.297 0.606 1.00 0.00 C ATOM 73 CE LYS A 8 -5.336 -7.870 1.070 1.00 0.00 C ATOM 74 NZ LYS A 8 -6.561 -7.763 1.910 1.00 0.00 N ATOM 0 HA LYS A 8 -1.551 -10.407 -0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.639 -9.266 1.409 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.588 -7.841 0.389 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.064 -8.763 -1.202 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.770 -10.407 -0.672 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.975 -9.671 0.092 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.928 -9.939 1.472 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.474 -7.519 1.638 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.433 -7.218 0.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.694 -6.775 2.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.387 -8.074 1.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.459 -8.366 2.751 1.00 0.00 H new ATOM 88 N ILE A 9 -1.469 -8.551 -2.539 1.00 0.00 N ATOM 89 CA ILE A 9 -1.113 -7.666 -3.641 1.00 0.00 C ATOM 90 C ILE A 9 -2.259 -6.718 -3.978 1.00 0.00 C ATOM 91 O ILE A 9 -3.406 -7.142 -4.122 1.00 0.00 O ATOM 92 CB ILE A 9 -0.732 -8.462 -4.902 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.277 -9.559 -4.554 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.166 -7.532 -5.965 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.668 -10.418 -5.737 1.00 0.00 C ATOM 0 H ILE A 9 -2.205 -9.222 -2.758 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.250 -7.086 -3.313 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.630 -8.934 -5.301 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.173 -9.099 -4.138 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.145 -10.196 -3.776 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.099 -8.110 -6.850 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.914 -6.784 -6.230 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.723 -7.035 -5.577 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.385 -11.174 -5.417 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.219 -10.907 -6.140 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.119 -9.793 -6.507 1.00 0.00 H new ATOM 107 N MET A 10 -1.941 -5.434 -4.104 1.00 0.00 N ATOM 108 CA MET A 10 -2.945 -4.427 -4.428 1.00 0.00 C ATOM 109 C MET A 10 -2.386 -3.397 -5.405 1.00 0.00 C ATOM 110 O MET A 10 -1.172 -3.293 -5.584 1.00 0.00 O ATOM 111 CB MET A 10 -3.428 -3.730 -3.155 1.00 0.00 C ATOM 112 CG MET A 10 -4.178 -4.649 -2.205 1.00 0.00 C ATOM 113 SD MET A 10 -5.967 -4.550 -2.411 1.00 0.00 S ATOM 114 CE MET A 10 -6.322 -3.018 -1.553 1.00 0.00 C ATOM 0 H MET A 10 -0.997 -5.066 -3.987 1.00 0.00 H new ATOM 0 HA MET A 10 -3.789 -4.930 -4.901 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.569 -3.306 -2.635 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.076 -2.898 -3.430 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.854 -5.677 -2.368 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.920 -4.392 -1.178 1.00 0.00 H new ATOM 0 HE1 MET A 10 -7.060 -3.201 -0.772 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.407 -2.632 -1.104 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.715 -2.288 -2.260 1.00 0.00 H new ATOM 124 N ILE A 11 -3.279 -2.640 -6.034 1.00 0.00 N ATOM 125 CA ILE A 11 -2.874 -1.619 -6.992 1.00 0.00 C ATOM 126 C ILE A 11 -3.469 -0.262 -6.633 1.00 0.00 C ATOM 127 O ILE A 11 -4.640 -0.163 -6.269 1.00 0.00 O ATOM 128 CB ILE A 11 -3.298 -1.991 -8.425 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.447 -3.150 -8.948 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.180 -0.783 -9.342 1.00 0.00 C ATOM 131 CD1 ILE A 11 -2.936 -3.713 -10.263 1.00 0.00 C ATOM 0 H ILE A 11 -4.287 -2.715 -5.897 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.787 -1.559 -6.949 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.340 -2.310 -8.409 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.418 -2.810 -9.068 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.435 -3.946 -8.203 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.483 -1.061 -10.351 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.826 0.016 -8.977 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.147 -0.436 -9.356 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.285 -4.531 -10.573 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.954 -4.084 -10.144 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.922 -2.930 -11.022 1.00 0.00 H new ATOM 143 N ALA A 12 -2.655 0.783 -6.741 1.00 0.00 N ATOM 144 CA ALA A 12 -3.102 2.135 -6.432 1.00 0.00 C ATOM 145 C ALA A 12 -4.089 2.640 -7.479 1.00 0.00 C ATOM 146 O ALA A 12 -3.696 3.047 -8.571 1.00 0.00 O ATOM 147 CB ALA A 12 -1.910 3.076 -6.331 1.00 0.00 C ATOM 0 H ALA A 12 -1.682 0.719 -7.040 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.614 2.110 -5.470 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.259 4.082 -6.100 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.242 2.733 -5.541 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.374 3.087 -7.280 1.00 0.00 H new ATOM 153 N ALA A 13 -5.373 2.610 -7.138 1.00 0.00 N ATOM 154 CA ALA A 13 -6.416 3.065 -8.048 1.00 0.00 C ATOM 155 C ALA A 13 -6.246 4.543 -8.382 1.00 0.00 C ATOM 156 O ALA A 13 -6.809 5.038 -9.360 1.00 0.00 O ATOM 157 CB ALA A 13 -7.790 2.813 -7.445 1.00 0.00 C ATOM 0 H ALA A 13 -5.716 2.275 -6.238 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.329 2.497 -8.974 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.559 3.158 -8.136 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.917 1.746 -7.263 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.879 3.355 -6.503 1.00 0.00 H new ATOM 163 N LEU A 14 -5.469 5.244 -7.564 1.00 0.00 N ATOM 164 CA LEU A 14 -5.225 6.667 -7.773 1.00 0.00 C ATOM 165 C LEU A 14 -3.781 7.027 -7.440 1.00 0.00 C ATOM 166 O LEU A 14 -3.068 6.251 -6.803 1.00 0.00 O ATOM 167 CB LEU A 14 -6.181 7.499 -6.916 1.00 0.00 C ATOM 168 CG LEU A 14 -7.672 7.297 -7.184 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.471 7.452 -5.900 1.00 0.00 C ATOM 170 CD2 LEU A 14 -8.162 8.276 -8.241 1.00 0.00 C ATOM 0 H LEU A 14 -4.997 4.850 -6.750 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.402 6.890 -8.825 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.987 7.273 -5.867 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.945 8.553 -7.064 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.820 6.284 -7.559 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.530 7.305 -6.111 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.139 6.711 -5.173 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.317 8.452 -5.494 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.226 8.117 -8.419 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.000 9.297 -7.894 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.611 8.116 -9.168 1.00 0.00 H new ATOM 182 N ASP A 15 -3.356 8.209 -7.873 1.00 0.00 N ATOM 183 CA ASP A 15 -1.998 8.674 -7.618 1.00 0.00 C ATOM 184 C ASP A 15 -1.880 9.266 -6.217 1.00 0.00 C ATOM 185 O ASP A 15 -2.502 10.282 -5.907 1.00 0.00 O ATOM 186 CB ASP A 15 -1.587 9.714 -8.661 1.00 0.00 C ATOM 187 CG ASP A 15 -2.623 10.809 -8.824 1.00 0.00 C ATOM 188 OD1 ASP A 15 -3.705 10.525 -9.379 1.00 0.00 O ATOM 189 OD2 ASP A 15 -2.351 11.951 -8.397 1.00 0.00 O ATOM 0 H ASP A 15 -3.933 8.863 -8.402 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.328 7.817 -7.688 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.635 10.159 -8.371 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.430 9.220 -9.620 1.00 0.00 H new ATOM 194 N TYR A 16 -1.079 8.623 -5.374 1.00 0.00 N ATOM 195 CA TYR A 16 -0.882 9.084 -4.005 1.00 0.00 C ATOM 196 C TYR A 16 0.481 9.751 -3.845 1.00 0.00 C ATOM 197 O TYR A 16 1.509 9.184 -4.216 1.00 0.00 O ATOM 198 CB TYR A 16 -1.009 7.915 -3.027 1.00 0.00 C ATOM 199 CG TYR A 16 -1.079 8.341 -1.578 1.00 0.00 C ATOM 200 CD1 TYR A 16 -1.836 9.440 -1.193 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.388 7.644 -0.595 1.00 0.00 C ATOM 202 CE1 TYR A 16 -1.902 9.833 0.130 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.450 8.029 0.731 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.208 9.125 1.088 1.00 0.00 C ATOM 205 OH TYR A 16 -1.272 9.513 2.406 1.00 0.00 O ATOM 0 H TYR A 16 -0.556 7.781 -5.615 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.654 9.820 -3.782 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.904 7.343 -3.272 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.158 7.247 -3.160 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.382 9.997 -1.940 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.208 6.787 -0.872 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.494 10.691 0.412 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.092 7.475 1.483 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.746 8.830 2.925 1.00 0.00 H new ATOM 215 N ASP A 17 0.481 10.957 -3.289 1.00 0.00 N ATOM 216 CA ASP A 17 1.716 11.702 -3.077 1.00 0.00 C ATOM 217 C ASP A 17 1.740 12.331 -1.688 1.00 0.00 C ATOM 218 O ASP A 17 1.534 13.534 -1.521 1.00 0.00 O ATOM 219 CB ASP A 17 1.873 12.785 -4.145 1.00 0.00 C ATOM 220 CG ASP A 17 3.326 13.125 -4.416 1.00 0.00 C ATOM 221 OD1 ASP A 17 4.206 12.541 -3.749 1.00 0.00 O ATOM 222 OD2 ASP A 17 3.583 13.974 -5.295 1.00 0.00 O ATOM 0 H ASP A 17 -0.361 11.440 -2.977 1.00 0.00 H new ATOM 0 HA ASP A 17 2.550 11.004 -3.154 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.403 12.450 -5.070 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.346 13.684 -3.827 1.00 0.00 H new ATOM 227 N PRO A 18 1.996 11.502 -0.666 1.00 0.00 N ATOM 228 CA PRO A 18 2.052 11.955 0.727 1.00 0.00 C ATOM 229 C PRO A 18 3.270 12.829 1.004 1.00 0.00 C ATOM 230 O PRO A 18 3.367 13.461 2.055 1.00 0.00 O ATOM 231 CB PRO A 18 2.139 10.649 1.522 1.00 0.00 C ATOM 232 CG PRO A 18 2.743 9.670 0.576 1.00 0.00 C ATOM 233 CD PRO A 18 2.251 10.057 -0.791 1.00 0.00 C ATOM 0 HA PRO A 18 1.193 12.573 0.989 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.754 10.769 2.414 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.154 10.322 1.855 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.832 9.703 0.623 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.444 8.652 0.825 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.994 9.845 -1.560 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.347 9.511 -1.062 1.00 0.00 H new ATOM 368 N ARG A 30 4.511 7.611 4.973 1.00 0.00 N ATOM 369 CA ARG A 30 3.689 6.965 3.957 1.00 0.00 C ATOM 370 C ARG A 30 4.453 6.834 2.643 1.00 0.00 C ATOM 371 O ARG A 30 5.402 7.576 2.388 1.00 0.00 O ATOM 372 CB ARG A 30 2.400 7.757 3.733 1.00 0.00 C ATOM 373 CG ARG A 30 1.445 7.713 4.915 1.00 0.00 C ATOM 374 CD ARG A 30 0.657 9.008 5.043 1.00 0.00 C ATOM 375 NE ARG A 30 1.429 10.054 5.708 1.00 0.00 N ATOM 376 CZ ARG A 30 1.665 10.075 7.016 1.00 0.00 C ATOM 377 NH1 ARG A 30 1.192 9.112 7.794 1.00 0.00 N ATOM 378 NH2 ARG A 30 2.377 11.061 7.547 1.00 0.00 N ATOM 0 HA ARG A 30 3.436 5.966 4.312 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.654 8.795 3.520 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.892 7.366 2.851 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.756 6.877 4.797 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.007 7.536 5.832 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.360 9.351 4.052 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.259 8.821 5.604 1.00 0.00 H new ATOM 0 HE ARG A 30 1.808 10.810 5.138 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.645 8.352 7.389 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.375 9.131 8.797 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.744 11.803 6.951 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.558 11.076 8.551 1.00 0.00 H new ATOM 392 N LEU A 31 4.033 5.885 1.813 1.00 0.00 N ATOM 393 CA LEU A 31 4.678 5.656 0.524 1.00 0.00 C ATOM 394 C LEU A 31 3.904 6.336 -0.600 1.00 0.00 C ATOM 395 O LEU A 31 2.673 6.322 -0.617 1.00 0.00 O ATOM 396 CB LEU A 31 4.789 4.156 0.248 1.00 0.00 C ATOM 397 CG LEU A 31 5.637 3.352 1.234 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.712 1.894 0.809 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.032 3.949 1.347 1.00 0.00 C ATOM 0 H LEU A 31 3.249 5.262 2.009 1.00 0.00 H new ATOM 0 HA LEU A 31 5.678 6.087 0.563 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.784 3.734 0.236 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.203 4.021 -0.751 1.00 0.00 H new ATOM 0 HG LEU A 31 5.163 3.399 2.214 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.320 1.338 1.523 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.708 1.471 0.780 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.163 1.826 -0.181 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.622 3.364 2.053 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.515 3.933 0.370 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.960 4.978 1.699 1.00 0.00 H new ATOM 411 N ALA A 32 4.634 6.929 -1.539 1.00 0.00 N ATOM 412 CA ALA A 32 4.016 7.611 -2.670 1.00 0.00 C ATOM 413 C ALA A 32 3.732 6.638 -3.809 1.00 0.00 C ATOM 414 O ALA A 32 4.641 6.234 -4.536 1.00 0.00 O ATOM 415 CB ALA A 32 4.907 8.746 -3.153 1.00 0.00 C ATOM 0 H ALA A 32 5.654 6.951 -1.539 1.00 0.00 H new ATOM 0 HA ALA A 32 3.065 8.027 -2.336 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.433 9.246 -3.998 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.055 9.461 -2.344 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.872 8.344 -3.464 1.00 0.00 H new ATOM 421 N LEU A 33 2.466 6.264 -3.960 1.00 0.00 N ATOM 422 CA LEU A 33 2.062 5.337 -5.011 1.00 0.00 C ATOM 423 C LEU A 33 1.591 6.091 -6.251 1.00 0.00 C ATOM 424 O LEU A 33 1.553 7.321 -6.264 1.00 0.00 O ATOM 425 CB LEU A 33 0.950 4.416 -4.507 1.00 0.00 C ATOM 426 CG LEU A 33 1.166 3.798 -3.125 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.060 3.005 -2.698 1.00 0.00 C ATOM 428 CD2 LEU A 33 2.403 2.913 -3.124 1.00 0.00 C ATOM 0 H LEU A 33 1.702 6.589 -3.368 1.00 0.00 H new ATOM 0 HA LEU A 33 2.929 4.734 -5.282 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.018 4.981 -4.489 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.819 3.609 -5.228 1.00 0.00 H new ATOM 0 HG LEU A 33 1.320 4.604 -2.407 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.112 2.572 -1.712 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.925 3.666 -2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.246 2.207 -3.417 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.541 2.482 -2.132 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.278 2.113 -3.854 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.277 3.509 -3.385 1.00 0.00 H new ATOM 440 N ARG A 34 1.231 5.345 -7.290 1.00 0.00 N ATOM 441 CA ARG A 34 0.760 5.943 -8.533 1.00 0.00 C ATOM 442 C ARG A 34 -0.311 5.073 -9.184 1.00 0.00 C ATOM 443 O ARG A 34 -0.397 3.874 -8.918 1.00 0.00 O ATOM 444 CB ARG A 34 1.928 6.142 -9.502 1.00 0.00 C ATOM 445 CG ARG A 34 2.587 7.507 -9.388 1.00 0.00 C ATOM 446 CD ARG A 34 1.880 8.541 -10.251 1.00 0.00 C ATOM 447 NE ARG A 34 2.449 8.614 -11.594 1.00 0.00 N ATOM 448 CZ ARG A 34 2.193 9.600 -12.447 1.00 0.00 C ATOM 449 NH1 ARG A 34 1.383 10.589 -12.099 1.00 0.00 N ATOM 450 NH2 ARG A 34 2.750 9.596 -13.652 1.00 0.00 N ATOM 0 H ARG A 34 1.257 4.325 -7.296 1.00 0.00 H new ATOM 0 HA ARG A 34 0.322 6.913 -8.297 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.676 5.370 -9.320 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.570 6.005 -10.522 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.577 7.831 -8.347 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.632 7.434 -9.689 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.821 8.293 -10.319 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.949 9.519 -9.775 1.00 0.00 H new ATOM 0 HE ARG A 34 3.077 7.868 -11.893 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.954 10.595 -11.174 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.189 11.344 -12.756 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.374 8.836 -13.923 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.554 10.353 -14.307 1.00 0.00 H new ATOM 464 N ALA A 35 -1.125 5.685 -10.038 1.00 0.00 N ATOM 465 CA ALA A 35 -2.190 4.966 -10.727 1.00 0.00 C ATOM 466 C ALA A 35 -1.648 3.729 -11.435 1.00 0.00 C ATOM 467 O ALA A 35 -1.046 3.827 -12.504 1.00 0.00 O ATOM 468 CB ALA A 35 -2.887 5.883 -11.721 1.00 0.00 C ATOM 0 H ALA A 35 -1.067 6.677 -10.269 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.915 4.637 -9.982 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.680 5.334 -12.229 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.316 6.734 -11.192 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.165 6.239 -12.456 1.00 0.00 H new ATOM 474 N GLY A 36 -1.864 2.564 -10.831 1.00 0.00 N ATOM 475 CA GLY A 36 -1.390 1.325 -11.418 1.00 0.00 C ATOM 476 C GLY A 36 -0.140 0.802 -10.738 1.00 0.00 C ATOM 477 O GLY A 36 0.620 0.034 -11.328 1.00 0.00 O ATOM 0 H GLY A 36 -2.359 2.457 -9.946 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.176 0.573 -11.355 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.185 1.483 -12.477 1.00 0.00 H new ATOM 481 N ASP A 37 0.075 1.221 -9.496 1.00 0.00 N ATOM 482 CA ASP A 37 1.242 0.790 -8.735 1.00 0.00 C ATOM 483 C ASP A 37 0.926 -0.457 -7.915 1.00 0.00 C ATOM 484 O ASP A 37 0.190 -0.396 -6.930 1.00 0.00 O ATOM 485 CB ASP A 37 1.720 1.914 -7.814 1.00 0.00 C ATOM 486 CG ASP A 37 2.708 2.840 -8.495 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.846 2.753 -9.733 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.345 3.651 -7.790 1.00 0.00 O ATOM 0 H ASP A 37 -0.543 1.859 -8.995 1.00 0.00 H new ATOM 0 HA ASP A 37 2.036 0.547 -9.441 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.860 2.491 -7.474 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.184 1.481 -6.928 1.00 0.00 H new ATOM 493 N VAL A 38 1.488 -1.589 -8.329 1.00 0.00 N ATOM 494 CA VAL A 38 1.266 -2.851 -7.634 1.00 0.00 C ATOM 495 C VAL A 38 2.108 -2.934 -6.365 1.00 0.00 C ATOM 496 O VAL A 38 3.302 -3.227 -6.418 1.00 0.00 O ATOM 497 CB VAL A 38 1.597 -4.055 -8.536 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.411 -5.359 -7.776 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.737 -4.032 -9.790 1.00 0.00 C ATOM 0 H VAL A 38 2.100 -1.657 -9.142 1.00 0.00 H new ATOM 0 HA VAL A 38 0.209 -2.885 -7.369 1.00 0.00 H new ATOM 0 HB VAL A 38 2.642 -3.985 -8.838 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.649 -6.198 -8.429 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.073 -5.373 -6.911 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.377 -5.441 -7.443 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.984 -4.889 -10.416 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.315 -4.078 -9.510 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.926 -3.112 -10.344 1.00 0.00 H new ATOM 509 N VAL A 39 1.476 -2.675 -5.224 1.00 0.00 N ATOM 510 CA VAL A 39 2.166 -2.722 -3.941 1.00 0.00 C ATOM 511 C VAL A 39 1.814 -3.992 -3.174 1.00 0.00 C ATOM 512 O VAL A 39 0.693 -4.491 -3.261 1.00 0.00 O ATOM 513 CB VAL A 39 1.820 -1.499 -3.072 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.320 -1.426 -2.826 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.583 -1.546 -1.757 1.00 0.00 C ATOM 0 H VAL A 39 0.488 -2.431 -5.163 1.00 0.00 H new ATOM 0 HA VAL A 39 3.235 -2.715 -4.156 1.00 0.00 H new ATOM 0 HB VAL A 39 2.121 -0.598 -3.607 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.094 -0.555 -2.210 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.201 -1.341 -3.779 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.009 -2.329 -2.312 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.326 -0.674 -1.156 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.316 -2.453 -1.214 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.654 -1.545 -1.958 1.00 0.00 H new ATOM 525 N MET A 40 2.780 -4.510 -2.422 1.00 0.00 N ATOM 526 CA MET A 40 2.572 -5.721 -1.638 1.00 0.00 C ATOM 527 C MET A 40 2.446 -5.393 -0.154 1.00 0.00 C ATOM 528 O MET A 40 3.367 -4.844 0.451 1.00 0.00 O ATOM 529 CB MET A 40 3.725 -6.703 -1.859 1.00 0.00 C ATOM 530 CG MET A 40 3.726 -7.869 -0.884 1.00 0.00 C ATOM 531 SD MET A 40 4.335 -9.395 -1.627 1.00 0.00 S ATOM 532 CE MET A 40 2.815 -10.332 -1.770 1.00 0.00 C ATOM 0 H MET A 40 3.714 -4.110 -2.339 1.00 0.00 H new ATOM 0 HA MET A 40 1.642 -6.183 -1.970 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.671 -7.091 -2.876 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.670 -6.167 -1.772 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.345 -7.617 -0.023 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.713 -8.029 -0.514 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.919 -11.076 -2.559 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.606 -10.832 -0.825 1.00 0.00 H new ATOM 0 HE3 MET A 40 1.994 -9.658 -2.013 1.00 0.00 H new ATOM 542 N VAL A 41 1.299 -5.733 0.427 1.00 0.00 N ATOM 543 CA VAL A 41 1.053 -5.475 1.841 1.00 0.00 C ATOM 544 C VAL A 41 1.204 -6.747 2.666 1.00 0.00 C ATOM 545 O VAL A 41 1.310 -7.846 2.120 1.00 0.00 O ATOM 546 CB VAL A 41 -0.354 -4.892 2.069 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.472 -3.515 1.433 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.415 -5.834 1.520 1.00 0.00 C ATOM 0 H VAL A 41 0.526 -6.187 -0.060 1.00 0.00 H new ATOM 0 HA VAL A 41 1.796 -4.746 2.163 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.514 -4.785 3.142 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.473 -3.119 1.605 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.264 -2.845 1.877 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.292 -3.593 0.361 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.403 -5.407 1.689 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.259 -5.974 0.450 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.344 -6.797 2.026 1.00 0.00 H new ATOM 558 N TYR A 42 1.213 -6.593 3.986 1.00 0.00 N ATOM 559 CA TYR A 42 1.352 -7.730 4.888 1.00 0.00 C ATOM 560 C TYR A 42 0.309 -7.675 5.999 1.00 0.00 C ATOM 561 O TYR A 42 -0.693 -8.389 5.962 1.00 0.00 O ATOM 562 CB TYR A 42 2.757 -7.758 5.493 1.00 0.00 C ATOM 563 CG TYR A 42 3.837 -8.118 4.498 1.00 0.00 C ATOM 564 CD1 TYR A 42 4.427 -7.144 3.701 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.268 -9.431 4.355 1.00 0.00 C ATOM 566 CE1 TYR A 42 5.414 -7.468 2.790 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.256 -9.764 3.448 1.00 0.00 C ATOM 568 CZ TYR A 42 5.825 -8.779 2.668 1.00 0.00 C ATOM 569 OH TYR A 42 6.808 -9.107 1.762 1.00 0.00 O ATOM 0 H TYR A 42 1.126 -5.691 4.455 1.00 0.00 H new ATOM 0 HA TYR A 42 1.193 -8.641 4.311 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.979 -6.780 5.920 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.776 -8.476 6.313 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.108 -6.116 3.795 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.823 -10.205 4.963 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.861 -6.699 2.177 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.581 -10.789 3.350 1.00 0.00 H new ATOM 0 HH TYR A 42 6.981 -10.071 1.802 1.00 0.00 H new ATOM 579 N GLY A 43 0.552 -6.821 6.989 1.00 0.00 N ATOM 580 CA GLY A 43 -0.375 -6.687 8.097 1.00 0.00 C ATOM 581 C GLY A 43 -1.546 -5.783 7.768 1.00 0.00 C ATOM 582 O GLY A 43 -1.571 -5.116 6.734 1.00 0.00 O ATOM 0 H GLY A 43 1.374 -6.220 7.043 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.748 -7.673 8.376 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.154 -6.290 8.963 1.00 0.00 H new ATOM 586 N PRO A 44 -2.546 -5.753 8.662 1.00 0.00 N ATOM 587 CA PRO A 44 -3.744 -4.928 8.483 1.00 0.00 C ATOM 588 C PRO A 44 -3.448 -3.438 8.618 1.00 0.00 C ATOM 589 O PRO A 44 -2.320 -3.045 8.913 1.00 0.00 O ATOM 590 CB PRO A 44 -4.668 -5.394 9.611 1.00 0.00 C ATOM 591 CG PRO A 44 -3.750 -5.928 10.656 1.00 0.00 C ATOM 592 CD PRO A 44 -2.582 -6.522 9.918 1.00 0.00 C ATOM 0 HA PRO A 44 -4.173 -5.043 7.487 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.270 -4.570 9.996 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.361 -6.160 9.264 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.424 -5.136 11.330 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.249 -6.680 11.266 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.655 -6.416 10.481 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.723 -7.587 9.733 1.00 0.00 H new ATOM 600 N MET A 45 -4.468 -2.615 8.400 1.00 0.00 N ATOM 601 CA MET A 45 -4.317 -1.168 8.500 1.00 0.00 C ATOM 602 C MET A 45 -4.510 -0.699 9.938 1.00 0.00 C ATOM 603 O MET A 45 -5.039 -1.431 10.774 1.00 0.00 O ATOM 604 CB MET A 45 -5.318 -0.464 7.583 1.00 0.00 C ATOM 605 CG MET A 45 -6.763 -0.618 8.029 1.00 0.00 C ATOM 606 SD MET A 45 -7.653 -1.870 7.084 1.00 0.00 S ATOM 607 CE MET A 45 -8.312 -0.879 5.746 1.00 0.00 C ATOM 0 H MET A 45 -5.408 -2.925 8.153 1.00 0.00 H new ATOM 0 HA MET A 45 -3.305 -0.911 8.186 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.072 0.597 7.536 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.214 -0.860 6.573 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.787 -0.882 9.086 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.274 0.339 7.928 1.00 0.00 H new ATOM 0 HE1 MET A 45 -9.401 -0.893 5.785 1.00 0.00 H new ATOM 0 HE2 MET A 45 -7.959 0.147 5.845 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.978 -1.287 4.792 1.00 0.00 H new ATOM 617 N ASP A 46 -4.078 0.526 10.220 1.00 0.00 N ATOM 618 CA ASP A 46 -4.205 1.093 11.557 1.00 0.00 C ATOM 619 C ASP A 46 -5.452 1.964 11.662 1.00 0.00 C ATOM 620 O ASP A 46 -6.294 1.971 10.764 1.00 0.00 O ATOM 621 CB ASP A 46 -2.963 1.914 11.906 1.00 0.00 C ATOM 622 CG ASP A 46 -2.556 1.762 13.358 1.00 0.00 C ATOM 623 OD1 ASP A 46 -2.428 0.609 13.821 1.00 0.00 O ATOM 624 OD2 ASP A 46 -2.366 2.795 14.032 1.00 0.00 O ATOM 0 H ASP A 46 -3.637 1.145 9.540 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.298 0.270 12.266 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.136 1.606 11.266 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.155 2.966 11.694 1.00 0.00 H new ATOM 629 N ASP A 47 -5.565 2.697 12.764 1.00 0.00 N ATOM 630 CA ASP A 47 -6.709 3.573 12.987 1.00 0.00 C ATOM 631 C ASP A 47 -6.831 4.604 11.869 1.00 0.00 C ATOM 632 O ASP A 47 -7.931 5.037 11.529 1.00 0.00 O ATOM 633 CB ASP A 47 -6.583 4.280 14.337 1.00 0.00 C ATOM 634 CG ASP A 47 -6.531 3.306 15.498 1.00 0.00 C ATOM 635 OD1 ASP A 47 -7.150 2.226 15.393 1.00 0.00 O ATOM 636 OD2 ASP A 47 -5.874 3.623 16.511 1.00 0.00 O ATOM 0 H ASP A 47 -4.878 2.702 13.518 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.609 2.958 12.990 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.682 4.893 14.340 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.428 4.955 14.471 1.00 0.00 H new ATOM 641 N GLN A 48 -5.692 4.992 11.303 1.00 0.00 N ATOM 642 CA GLN A 48 -5.672 5.973 10.224 1.00 0.00 C ATOM 643 C GLN A 48 -6.131 5.349 8.911 1.00 0.00 C ATOM 644 O GLN A 48 -6.575 6.048 8.001 1.00 0.00 O ATOM 645 CB GLN A 48 -4.267 6.555 10.062 1.00 0.00 C ATOM 646 CG GLN A 48 -3.961 7.686 11.031 1.00 0.00 C ATOM 647 CD GLN A 48 -4.876 8.880 10.842 1.00 0.00 C ATOM 648 OE1 GLN A 48 -4.956 9.449 9.753 1.00 0.00 O ATOM 649 NE2 GLN A 48 -5.573 9.266 11.905 1.00 0.00 N ATOM 0 H GLN A 48 -4.773 4.643 11.573 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.363 6.775 10.484 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.535 5.760 10.202 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -4.149 6.920 9.042 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.055 7.319 12.053 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.926 8.002 10.900 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.476 8.765 12.788 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -6.206 10.063 11.838 1.00 0.00 H new ATOM 658 N GLY A 49 -6.021 4.027 8.820 1.00 0.00 N ATOM 659 CA GLY A 49 -6.429 3.330 7.614 1.00 0.00 C ATOM 660 C GLY A 49 -5.291 3.168 6.626 1.00 0.00 C ATOM 661 O GLY A 49 -5.483 3.309 5.418 1.00 0.00 O ATOM 0 H GLY A 49 -5.657 3.426 9.560 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -6.818 2.347 7.880 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.243 3.877 7.139 1.00 0.00 H new ATOM 665 N PHE A 50 -4.101 2.871 7.139 1.00 0.00 N ATOM 666 CA PHE A 50 -2.927 2.692 6.293 1.00 0.00 C ATOM 667 C PHE A 50 -2.329 1.301 6.480 1.00 0.00 C ATOM 668 O PHE A 50 -2.093 0.860 7.605 1.00 0.00 O ATOM 669 CB PHE A 50 -1.876 3.758 6.611 1.00 0.00 C ATOM 670 CG PHE A 50 -2.186 5.102 6.017 1.00 0.00 C ATOM 671 CD1 PHE A 50 -2.990 6.005 6.696 1.00 0.00 C ATOM 672 CD2 PHE A 50 -1.675 5.463 4.781 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.278 7.242 6.151 1.00 0.00 C ATOM 674 CE2 PHE A 50 -1.959 6.699 4.232 1.00 0.00 C ATOM 675 CZ PHE A 50 -2.761 7.590 4.918 1.00 0.00 C ATOM 0 H PHE A 50 -3.925 2.749 8.136 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.239 2.797 5.254 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.789 3.859 7.693 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.907 3.422 6.243 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.395 5.739 7.661 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.047 4.770 4.240 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -3.907 7.936 6.689 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.554 6.968 3.268 1.00 0.00 H new ATOM 0 HZ PHE A 50 -2.984 8.557 4.491 1.00 0.00 H new ATOM 685 N TYR A 51 -2.088 0.613 5.369 1.00 0.00 N ATOM 686 CA TYR A 51 -1.521 -0.729 5.409 1.00 0.00 C ATOM 687 C TYR A 51 0.002 -0.676 5.491 1.00 0.00 C ATOM 688 O TYR A 51 0.603 0.395 5.399 1.00 0.00 O ATOM 689 CB TYR A 51 -1.948 -1.523 4.173 1.00 0.00 C ATOM 690 CG TYR A 51 -3.344 -2.095 4.274 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.743 -2.813 5.394 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.264 -1.917 3.248 1.00 0.00 C ATOM 693 CE1 TYR A 51 -5.017 -3.338 5.490 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.541 -2.437 3.336 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.913 -3.147 4.459 1.00 0.00 C ATOM 696 OH TYR A 51 -7.183 -3.667 4.550 1.00 0.00 O ATOM 0 H TYR A 51 -2.277 0.963 4.430 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.898 -1.228 6.302 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -1.892 -0.875 3.298 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.241 -2.337 4.012 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.045 -2.963 6.204 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -3.976 -1.363 2.367 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.310 -3.895 6.368 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.244 -2.288 2.530 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.593 -3.384 5.394 1.00 0.00 H new ATOM 706 N TYR A 52 0.620 -1.839 5.665 1.00 0.00 N ATOM 707 CA TYR A 52 2.072 -1.926 5.762 1.00 0.00 C ATOM 708 C TYR A 52 2.647 -2.740 4.607 1.00 0.00 C ATOM 709 O TYR A 52 2.713 -3.967 4.670 1.00 0.00 O ATOM 710 CB TYR A 52 2.478 -2.554 7.096 1.00 0.00 C ATOM 711 CG TYR A 52 3.969 -2.526 7.349 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.669 -1.326 7.356 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.676 -3.699 7.581 1.00 0.00 C ATOM 714 CE1 TYR A 52 6.031 -1.296 7.586 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.038 -3.678 7.813 1.00 0.00 C ATOM 716 CZ TYR A 52 6.711 -2.474 7.815 1.00 0.00 C ATOM 717 OH TYR A 52 8.067 -2.449 8.045 1.00 0.00 O ATOM 0 H TYR A 52 0.138 -2.735 5.742 1.00 0.00 H new ATOM 0 HA TYR A 52 2.476 -0.915 5.706 1.00 0.00 H new ATOM 0 HB2 TYR A 52 1.971 -2.028 7.905 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.133 -3.588 7.122 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.140 -0.401 7.179 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.152 -4.643 7.580 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.561 -0.355 7.586 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.573 -4.599 7.992 1.00 0.00 H new ATOM 0 HH TYR A 52 8.391 -3.363 8.189 1.00 0.00 H new ATOM 727 N GLY A 53 3.063 -2.047 3.552 1.00 0.00 N ATOM 728 CA GLY A 53 3.628 -2.721 2.397 1.00 0.00 C ATOM 729 C GLY A 53 4.875 -2.034 1.878 1.00 0.00 C ATOM 730 O GLY A 53 5.478 -1.219 2.576 1.00 0.00 O ATOM 0 H GLY A 53 3.019 -1.031 3.476 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.868 -3.751 2.662 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.882 -2.762 1.603 1.00 0.00 H new ATOM 734 N GLU A 54 5.264 -2.366 0.651 1.00 0.00 N ATOM 735 CA GLU A 54 6.450 -1.776 0.041 1.00 0.00 C ATOM 736 C GLU A 54 6.299 -1.694 -1.475 1.00 0.00 C ATOM 737 O GLU A 54 5.845 -2.642 -2.118 1.00 0.00 O ATOM 738 CB GLU A 54 7.694 -2.594 0.396 1.00 0.00 C ATOM 739 CG GLU A 54 7.829 -3.877 -0.407 1.00 0.00 C ATOM 740 CD GLU A 54 8.974 -4.748 0.072 1.00 0.00 C ATOM 741 OE1 GLU A 54 10.119 -4.518 -0.370 1.00 0.00 O ATOM 742 OE2 GLU A 54 8.725 -5.659 0.888 1.00 0.00 O ATOM 0 H GLU A 54 4.776 -3.039 0.060 1.00 0.00 H new ATOM 0 HA GLU A 54 6.564 -0.765 0.433 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.580 -1.980 0.235 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.665 -2.841 1.457 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.898 -4.440 -0.344 1.00 0.00 H new ATOM 0 HG3 GLU A 54 7.981 -3.629 -1.458 1.00 0.00 H new ATOM 749 N LEU A 55 6.680 -0.554 -2.041 1.00 0.00 N ATOM 750 CA LEU A 55 6.586 -0.346 -3.482 1.00 0.00 C ATOM 751 C LEU A 55 7.823 0.375 -4.009 1.00 0.00 C ATOM 752 O LEU A 55 8.146 1.478 -3.571 1.00 0.00 O ATOM 753 CB LEU A 55 5.330 0.459 -3.820 1.00 0.00 C ATOM 754 CG LEU A 55 5.145 0.826 -5.293 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.295 -0.218 -6.000 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.516 2.206 -5.423 1.00 0.00 C ATOM 0 H LEU A 55 7.057 0.240 -1.524 1.00 0.00 H new ATOM 0 HA LEU A 55 6.524 -1.322 -3.962 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.459 -0.111 -3.496 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.344 1.379 -3.236 1.00 0.00 H new ATOM 0 HG LEU A 55 6.126 0.849 -5.769 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.174 0.060 -7.047 1.00 0.00 H new ATOM 0 HD12 LEU A 55 4.785 -1.190 -5.937 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.316 -0.273 -5.524 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.392 2.451 -6.478 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.543 2.210 -4.932 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.163 2.946 -4.952 1.00 0.00 H new ATOM 768 N GLY A 56 8.511 -0.257 -4.955 1.00 0.00 N ATOM 769 CA GLY A 56 9.703 0.339 -5.529 1.00 0.00 C ATOM 770 C GLY A 56 10.928 0.140 -4.658 1.00 0.00 C ATOM 771 O GLY A 56 11.855 0.948 -4.685 1.00 0.00 O ATOM 0 H GLY A 56 8.264 -1.171 -5.334 1.00 0.00 H new ATOM 0 HA2 GLY A 56 9.885 -0.095 -6.512 1.00 0.00 H new ATOM 0 HA3 GLY A 56 9.536 1.406 -5.678 1.00 0.00 H new ATOM 775 N GLY A 57 10.931 -0.939 -3.881 1.00 0.00 N ATOM 776 CA GLY A 57 12.055 -1.222 -3.008 1.00 0.00 C ATOM 777 C GLY A 57 12.083 -0.319 -1.790 1.00 0.00 C ATOM 778 O GLY A 57 13.152 -0.014 -1.259 1.00 0.00 O ATOM 0 H GLY A 57 10.175 -1.622 -3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 57 12.008 -2.262 -2.685 1.00 0.00 H new ATOM 0 HA3 GLY A 57 12.984 -1.104 -3.566 1.00 0.00 H new ATOM 782 N HIS A 58 10.907 0.111 -1.346 1.00 0.00 N ATOM 783 CA HIS A 58 10.801 0.985 -0.183 1.00 0.00 C ATOM 784 C HIS A 58 9.552 0.660 0.629 1.00 0.00 C ATOM 785 O HIS A 58 8.431 0.759 0.129 1.00 0.00 O ATOM 786 CB HIS A 58 10.772 2.450 -0.621 1.00 0.00 C ATOM 787 CG HIS A 58 11.967 2.858 -1.427 1.00 0.00 C ATOM 788 ND1 HIS A 58 13.225 3.014 -0.882 1.00 0.00 N ATOM 789 CD2 HIS A 58 12.092 3.141 -2.745 1.00 0.00 C ATOM 790 CE1 HIS A 58 14.070 3.377 -1.830 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.408 3.461 -2.970 1.00 0.00 N ATOM 0 H HIS A 58 10.013 -0.131 -1.774 1.00 0.00 H new ATOM 0 HA HIS A 58 11.675 0.819 0.446 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.871 2.628 -1.208 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.707 3.084 0.263 1.00 0.00 H new ATOM 0 HD2 HIS A 58 11.303 3.119 -3.482 1.00 0.00 H new ATOM 0 HE1 HIS A 58 15.124 3.572 -1.696 1.00 0.00 H new ATOM 0 HE2 HIS A 58 13.809 3.721 -3.871 1.00 0.00 H new ATOM 799 N ARG A 59 9.752 0.272 1.885 1.00 0.00 N ATOM 800 CA ARG A 59 8.642 -0.069 2.766 1.00 0.00 C ATOM 801 C ARG A 59 8.039 1.185 3.392 1.00 0.00 C ATOM 802 O ARG A 59 8.700 2.218 3.497 1.00 0.00 O ATOM 803 CB ARG A 59 9.110 -1.026 3.864 1.00 0.00 C ATOM 804 CG ARG A 59 9.384 -2.436 3.367 1.00 0.00 C ATOM 805 CD ARG A 59 10.291 -3.196 4.322 1.00 0.00 C ATOM 806 NE ARG A 59 10.841 -4.403 3.710 1.00 0.00 N ATOM 807 CZ ARG A 59 11.628 -5.259 4.352 1.00 0.00 C ATOM 808 NH1 ARG A 59 11.955 -5.043 5.618 1.00 0.00 N ATOM 809 NH2 ARG A 59 12.089 -6.335 3.727 1.00 0.00 N ATOM 0 H ARG A 59 10.673 0.186 2.315 1.00 0.00 H new ATOM 0 HA ARG A 59 7.874 -0.560 2.168 1.00 0.00 H new ATOM 0 HB2 ARG A 59 10.017 -0.628 4.319 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.352 -1.066 4.646 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.442 -2.973 3.253 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.847 -2.392 2.381 1.00 0.00 H new ATOM 0 HD2 ARG A 59 11.107 -2.547 4.641 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.730 -3.466 5.217 1.00 0.00 H new ATOM 0 HE ARG A 59 10.608 -4.599 2.737 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.602 -4.218 6.102 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.560 -5.702 6.108 1.00 0.00 H new ATOM 0 HH21 ARG A 59 11.839 -6.505 2.753 1.00 0.00 H new ATOM 0 HH22 ARG A 59 12.693 -6.992 4.221 1.00 0.00 H new ATOM 823 N GLY A 60 6.779 1.087 3.805 1.00 0.00 N ATOM 824 CA GLY A 60 6.108 2.221 4.414 1.00 0.00 C ATOM 825 C GLY A 60 4.607 2.029 4.499 1.00 0.00 C ATOM 826 O GLY A 60 4.089 0.965 4.155 1.00 0.00 O ATOM 0 H GLY A 60 6.211 0.243 3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.508 2.381 5.415 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.324 3.120 3.837 1.00 0.00 H new ATOM 830 N LEU A 61 3.906 3.059 4.959 1.00 0.00 N ATOM 831 CA LEU A 61 2.454 2.999 5.089 1.00 0.00 C ATOM 832 C LEU A 61 1.773 3.384 3.780 1.00 0.00 C ATOM 833 O LEU A 61 2.101 4.404 3.174 1.00 0.00 O ATOM 834 CB LEU A 61 1.985 3.924 6.213 1.00 0.00 C ATOM 835 CG LEU A 61 2.160 3.394 7.637 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.761 4.452 8.653 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.344 2.125 7.837 1.00 0.00 C ATOM 0 H LEU A 61 4.319 3.946 5.248 1.00 0.00 H new ATOM 0 HA LEU A 61 2.178 1.973 5.332 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.525 4.867 6.129 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.929 4.146 6.057 1.00 0.00 H new ATOM 0 HG LEU A 61 3.212 3.153 7.788 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.892 4.057 9.660 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.388 5.334 8.525 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.716 4.725 8.503 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.480 1.762 8.856 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.289 2.340 7.667 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.677 1.363 7.132 1.00 0.00 H new ATOM 849 N VAL A 62 0.821 2.562 3.349 1.00 0.00 N ATOM 850 CA VAL A 62 0.091 2.818 2.114 1.00 0.00 C ATOM 851 C VAL A 62 -1.387 3.069 2.391 1.00 0.00 C ATOM 852 O VAL A 62 -1.938 2.631 3.400 1.00 0.00 O ATOM 853 CB VAL A 62 0.225 1.641 1.129 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.588 1.661 0.455 1.00 0.00 C ATOM 855 CG2 VAL A 62 -0.006 0.319 1.845 1.00 0.00 C ATOM 0 H VAL A 62 0.538 1.713 3.838 1.00 0.00 H new ATOM 0 HA VAL A 62 0.530 3.709 1.666 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.537 1.748 0.357 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.664 0.822 -0.237 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.709 2.596 -0.093 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.369 1.580 1.211 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.092 -0.502 1.134 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.731 0.202 2.639 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -1.007 0.308 2.275 1.00 0.00 H new ATOM 865 N PRO A 63 -2.046 3.793 1.473 1.00 0.00 N ATOM 866 CA PRO A 63 -3.470 4.119 1.596 1.00 0.00 C ATOM 867 C PRO A 63 -4.362 2.895 1.415 1.00 0.00 C ATOM 868 O PRO A 63 -4.318 2.231 0.380 1.00 0.00 O ATOM 869 CB PRO A 63 -3.702 5.122 0.464 1.00 0.00 C ATOM 870 CG PRO A 63 -2.646 4.813 -0.540 1.00 0.00 C ATOM 871 CD PRO A 63 -1.452 4.348 0.245 1.00 0.00 C ATOM 0 HA PRO A 63 -3.716 4.506 2.585 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.699 5.012 0.036 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -3.620 6.148 0.822 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -2.981 4.042 -1.234 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.403 5.694 -1.135 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -0.881 3.597 -0.300 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.770 5.170 0.464 1.00 0.00 H new ATOM 879 N ALA A 64 -5.170 2.603 2.428 1.00 0.00 N ATOM 880 CA ALA A 64 -6.075 1.461 2.380 1.00 0.00 C ATOM 881 C ALA A 64 -7.396 1.835 1.717 1.00 0.00 C ATOM 882 O ALA A 64 -8.334 1.038 1.686 1.00 0.00 O ATOM 883 CB ALA A 64 -6.319 0.922 3.781 1.00 0.00 C ATOM 0 H ALA A 64 -5.217 3.142 3.293 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.606 0.682 1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -6.996 0.070 3.730 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.372 0.607 4.220 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.764 1.702 4.399 1.00 0.00 H new ATOM 889 N HIS A 65 -7.464 3.053 1.187 1.00 0.00 N ATOM 890 CA HIS A 65 -8.671 3.532 0.525 1.00 0.00 C ATOM 891 C HIS A 65 -8.419 3.767 -0.961 1.00 0.00 C ATOM 892 O HIS A 65 -9.347 3.746 -1.771 1.00 0.00 O ATOM 893 CB HIS A 65 -9.161 4.823 1.181 1.00 0.00 C ATOM 894 CG HIS A 65 -8.135 5.915 1.192 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.070 5.939 2.068 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.016 7.025 0.426 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.341 7.017 1.841 1.00 0.00 C ATOM 898 NE2 HIS A 65 -6.893 7.693 0.850 1.00 0.00 N ATOM 0 H HIS A 65 -6.697 3.725 1.204 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.440 2.766 0.629 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.048 5.174 0.655 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.463 4.608 2.206 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -8.680 7.329 -0.370 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.445 7.298 2.375 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.542 8.569 0.462 1.00 0.00 H new ATOM 906 N LEU A 66 -7.158 3.993 -1.313 1.00 0.00 N ATOM 907 CA LEU A 66 -6.782 4.233 -2.703 1.00 0.00 C ATOM 908 C LEU A 66 -6.530 2.919 -3.434 1.00 0.00 C ATOM 909 O LEU A 66 -6.940 2.746 -4.583 1.00 0.00 O ATOM 910 CB LEU A 66 -5.534 5.115 -2.769 1.00 0.00 C ATOM 911 CG LEU A 66 -5.645 6.488 -2.105 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.288 7.171 -2.062 1.00 0.00 C ATOM 913 CD2 LEU A 66 -6.658 7.354 -2.839 1.00 0.00 C ATOM 0 H LEU A 66 -6.378 4.015 -0.656 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.609 4.747 -3.194 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.708 4.576 -2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.272 5.261 -3.817 1.00 0.00 H new ATOM 0 HG LEU A 66 -5.991 6.349 -1.081 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.387 8.147 -1.586 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.590 6.558 -1.492 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.913 7.299 -3.077 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -6.724 8.327 -2.353 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.342 7.486 -3.874 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.634 6.870 -2.817 1.00 0.00 H new ATOM 925 N LEU A 67 -5.856 1.993 -2.760 1.00 0.00 N ATOM 926 CA LEU A 67 -5.551 0.692 -3.345 1.00 0.00 C ATOM 927 C LEU A 67 -6.818 0.014 -3.857 1.00 0.00 C ATOM 928 O LEU A 67 -7.930 0.446 -3.553 1.00 0.00 O ATOM 929 CB LEU A 67 -4.861 -0.203 -2.314 1.00 0.00 C ATOM 930 CG LEU A 67 -3.435 0.191 -1.930 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.844 -0.821 -0.960 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.563 0.315 -3.171 1.00 0.00 C ATOM 0 H LEU A 67 -5.511 2.119 -1.809 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.879 0.849 -4.189 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.469 -0.216 -1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.843 -1.222 -2.701 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.468 1.162 -1.435 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.829 -0.524 -0.698 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.455 -0.860 -0.058 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.825 -1.805 -1.428 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.551 0.596 -2.878 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.537 -0.641 -3.694 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.975 1.079 -3.831 1.00 0.00 H new ATOM 944 N ASP A 68 -6.642 -1.050 -4.632 1.00 0.00 N ATOM 945 CA ASP A 68 -7.771 -1.789 -5.184 1.00 0.00 C ATOM 946 C ASP A 68 -7.489 -3.289 -5.186 1.00 0.00 C ATOM 947 O ASP A 68 -6.364 -3.720 -5.441 1.00 0.00 O ATOM 948 CB ASP A 68 -8.075 -1.313 -6.605 1.00 0.00 C ATOM 949 CG ASP A 68 -9.516 -1.563 -7.004 1.00 0.00 C ATOM 950 OD1 ASP A 68 -10.164 -2.427 -6.376 1.00 0.00 O ATOM 951 OD2 ASP A 68 -9.996 -0.895 -7.943 1.00 0.00 O ATOM 0 H ASP A 68 -5.728 -1.420 -4.892 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.640 -1.601 -4.553 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.860 -0.247 -6.682 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.414 -1.823 -7.305 1.00 0.00 H new ATOM 956 N HIS A 69 -8.519 -4.079 -4.898 1.00 0.00 N ATOM 957 CA HIS A 69 -8.382 -5.531 -4.866 1.00 0.00 C ATOM 958 C HIS A 69 -8.523 -6.121 -6.266 1.00 0.00 C ATOM 959 O HIS A 69 -9.630 -6.238 -6.792 1.00 0.00 O ATOM 960 CB HIS A 69 -9.429 -6.143 -3.935 1.00 0.00 C ATOM 961 CG HIS A 69 -9.453 -5.522 -2.572 1.00 0.00 C ATOM 962 ND1 HIS A 69 -8.778 -6.051 -1.492 1.00 0.00 N ATOM 963 CD2 HIS A 69 -10.075 -4.409 -2.117 1.00 0.00 C ATOM 964 CE1 HIS A 69 -8.985 -5.292 -0.431 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.768 -4.288 -0.783 1.00 0.00 N ATOM 0 H HIS A 69 -9.456 -3.739 -4.684 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.387 -5.769 -4.489 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.414 -6.039 -4.390 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.235 -7.211 -3.836 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -10.697 -3.741 -2.695 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -8.583 -5.463 0.556 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -10.092 -3.544 -0.165 1.00 0.00 H new ATOM 973 N MET A 70 -7.395 -6.491 -6.864 1.00 0.00 N ATOM 974 CA MET A 70 -7.394 -7.069 -8.203 1.00 0.00 C ATOM 975 C MET A 70 -8.360 -8.246 -8.287 1.00 0.00 C ATOM 976 O MET A 70 -8.271 -9.193 -7.506 1.00 0.00 O ATOM 977 CB MET A 70 -5.984 -7.524 -8.584 1.00 0.00 C ATOM 978 CG MET A 70 -5.164 -6.446 -9.274 1.00 0.00 C ATOM 979 SD MET A 70 -3.719 -7.111 -10.124 1.00 0.00 S ATOM 980 CE MET A 70 -2.457 -6.887 -8.873 1.00 0.00 C ATOM 0 H MET A 70 -6.470 -6.401 -6.443 1.00 0.00 H new ATOM 0 HA MET A 70 -7.722 -6.301 -8.904 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.460 -7.848 -7.685 1.00 0.00 H new ATOM 0 HB3 MET A 70 -6.056 -8.391 -9.241 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.793 -5.920 -9.992 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.841 -5.712 -8.536 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.599 -6.375 -9.309 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.858 -6.290 -8.054 1.00 0.00 H new ATOM 0 HE3 MET A 70 -2.144 -7.860 -8.494 1.00 0.00 H new