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 45 MET CE :methyl 176:sc= -1.01 (180deg=-1.06) USER MOD Set 1.2: A 51 TYR OH : rot 40:sc= 0.0487 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -127:sc= -1.51 (180deg=-6.72!) USER MOD Single : A 16 TYR OH : rot 15:sc= -1.06 USER MOD Single : A 40 MET CE :methyl -115:sc= -0.795 (180deg=-3.09!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.597 X(o=-0.6,f=-0.27) 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= -1.39 K(o=-1.4,f=-2.3) USER MOD Single : A 69 HIS : no HD1:sc= -0.0373 X(o=-0.037,f=-0.5) USER MOD Single : A 70 MET CE :methyl -115:sc= -0.0708 (180deg=-0.399) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.164 -9.342 0.912 1.00 0.00 N ATOM 67 CA LYS A 8 -1.159 -9.271 -0.151 1.00 0.00 C ATOM 68 C LYS A 8 -0.668 -8.393 -1.298 1.00 0.00 C ATOM 69 O LYS A 8 0.392 -7.772 -1.207 1.00 0.00 O ATOM 70 CB LYS A 8 -2.480 -8.724 0.394 1.00 0.00 C ATOM 71 CG LYS A 8 -3.706 -9.291 -0.301 1.00 0.00 C ATOM 72 CD LYS A 8 -4.874 -9.435 0.660 1.00 0.00 C ATOM 73 CE LYS A 8 -5.320 -8.085 1.202 1.00 0.00 C ATOM 74 NZ LYS A 8 -6.474 -8.215 2.133 1.00 0.00 N ATOM 0 HA LYS A 8 -1.320 -10.280 -0.531 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.543 -8.944 1.460 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.484 -7.639 0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.991 -8.639 -1.127 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.465 -10.263 -0.731 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.708 -9.917 0.151 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.588 -10.084 1.488 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.488 -7.609 1.720 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.594 -7.433 0.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.748 -7.274 2.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.277 -8.646 1.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.205 -8.816 2.938 1.00 0.00 H new ATOM 88 N ILE A 9 -1.444 -8.346 -2.375 1.00 0.00 N ATOM 89 CA ILE A 9 -1.089 -7.542 -3.538 1.00 0.00 C ATOM 90 C ILE A 9 -2.239 -6.629 -3.948 1.00 0.00 C ATOM 91 O ILE A 9 -3.345 -7.093 -4.223 1.00 0.00 O ATOM 92 CB ILE A 9 -0.699 -8.427 -4.737 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.332 -9.475 -4.311 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.156 -7.573 -5.872 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.726 -10.422 -5.423 1.00 0.00 C ATOM 0 H ILE A 9 -2.323 -8.855 -2.467 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.231 -6.935 -3.251 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.590 -8.944 -5.093 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.224 -8.967 -3.944 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.071 -10.052 -3.479 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.115 -8.213 -6.712 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.919 -6.862 -6.189 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.726 -7.031 -5.530 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.459 -11.137 -5.049 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.156 -10.957 -5.775 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.159 -9.855 -6.247 1.00 0.00 H new ATOM 107 N MET A 10 -1.970 -5.328 -3.988 1.00 0.00 N ATOM 108 CA MET A 10 -2.982 -4.350 -4.368 1.00 0.00 C ATOM 109 C MET A 10 -2.410 -3.326 -5.343 1.00 0.00 C ATOM 110 O MET A 10 -1.193 -3.180 -5.461 1.00 0.00 O ATOM 111 CB MET A 10 -3.527 -3.640 -3.127 1.00 0.00 C ATOM 112 CG MET A 10 -4.152 -4.584 -2.112 1.00 0.00 C ATOM 113 SD MET A 10 -5.951 -4.479 -2.082 1.00 0.00 S ATOM 114 CE MET A 10 -6.183 -2.830 -1.422 1.00 0.00 C ATOM 0 H MET A 10 -1.060 -4.927 -3.762 1.00 0.00 H new ATOM 0 HA MET A 10 -3.796 -4.880 -4.862 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.717 -3.090 -2.648 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.272 -2.907 -3.436 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.855 -5.607 -2.343 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.762 -4.355 -1.120 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.848 -2.874 -0.560 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.220 -2.421 -1.117 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.622 -2.190 -2.187 1.00 0.00 H new ATOM 124 N ILE A 11 -3.294 -2.621 -6.040 1.00 0.00 N ATOM 125 CA ILE A 11 -2.876 -1.611 -7.004 1.00 0.00 C ATOM 126 C ILE A 11 -3.473 -0.248 -6.667 1.00 0.00 C ATOM 127 O ILE A 11 -4.633 -0.149 -6.268 1.00 0.00 O ATOM 128 CB ILE A 11 -3.286 -1.997 -8.438 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.466 -3.196 -8.920 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.106 -0.814 -9.377 1.00 0.00 C ATOM 131 CD1 ILE A 11 -2.988 -3.809 -10.200 1.00 0.00 C ATOM 0 H ILE A 11 -4.305 -2.731 -5.955 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.789 -1.553 -6.948 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.339 -2.277 -8.436 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.433 -2.882 -9.072 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.457 -3.957 -8.140 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.400 -1.103 -10.386 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.728 0.015 -9.041 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.060 -0.506 -9.378 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.359 -4.653 -10.482 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.011 -4.154 -10.048 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.971 -3.063 -10.994 1.00 0.00 H new ATOM 143 N ALA A 12 -2.673 0.800 -6.832 1.00 0.00 N ATOM 144 CA ALA A 12 -3.123 2.157 -6.549 1.00 0.00 C ATOM 145 C ALA A 12 -4.096 2.646 -7.616 1.00 0.00 C ATOM 146 O ALA A 12 -3.689 3.019 -8.716 1.00 0.00 O ATOM 147 CB ALA A 12 -1.931 3.097 -6.447 1.00 0.00 C ATOM 0 H ALA A 12 -1.709 0.735 -7.160 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.648 2.148 -5.594 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.281 4.107 -6.235 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.274 2.765 -5.643 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.383 3.093 -7.389 1.00 0.00 H new ATOM 153 N ALA A 13 -5.382 2.642 -7.284 1.00 0.00 N ATOM 154 CA ALA A 13 -6.413 3.087 -8.214 1.00 0.00 C ATOM 155 C ALA A 13 -6.205 4.546 -8.607 1.00 0.00 C ATOM 156 O ALA A 13 -6.687 4.994 -9.648 1.00 0.00 O ATOM 157 CB ALA A 13 -7.793 2.894 -7.604 1.00 0.00 C ATOM 0 H ALA A 13 -5.736 2.335 -6.378 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.339 2.481 -9.117 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.553 3.230 -8.309 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.948 1.838 -7.380 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.869 3.475 -6.685 1.00 0.00 H new ATOM 163 N LEU A 14 -5.486 5.283 -7.767 1.00 0.00 N ATOM 164 CA LEU A 14 -5.215 6.693 -8.026 1.00 0.00 C ATOM 165 C LEU A 14 -3.773 7.044 -7.672 1.00 0.00 C ATOM 166 O LEU A 14 -3.099 6.298 -6.962 1.00 0.00 O ATOM 167 CB LEU A 14 -6.178 7.573 -7.227 1.00 0.00 C ATOM 168 CG LEU A 14 -7.668 7.306 -7.444 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.421 7.383 -6.125 1.00 0.00 C ATOM 170 CD2 LEU A 14 -8.246 8.293 -8.448 1.00 0.00 C ATOM 0 H LEU A 14 -5.080 4.928 -6.901 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.363 6.877 -9.090 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.958 7.448 -6.167 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.976 8.615 -7.474 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.783 6.300 -7.847 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.480 7.190 -6.299 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.025 6.637 -5.436 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.299 8.377 -5.694 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.307 8.088 -8.590 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.120 9.309 -8.074 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.726 8.190 -9.400 1.00 0.00 H new ATOM 182 N ASP A 15 -3.309 8.185 -8.170 1.00 0.00 N ATOM 183 CA ASP A 15 -1.948 8.637 -7.903 1.00 0.00 C ATOM 184 C ASP A 15 -1.875 9.386 -6.576 1.00 0.00 C ATOM 185 O ASP A 15 -2.405 10.490 -6.444 1.00 0.00 O ATOM 186 CB ASP A 15 -1.456 9.536 -9.038 1.00 0.00 C ATOM 187 CG ASP A 15 -2.372 10.720 -9.278 1.00 0.00 C ATOM 188 OD1 ASP A 15 -3.459 10.521 -9.859 1.00 0.00 O ATOM 189 OD2 ASP A 15 -2.001 11.846 -8.885 1.00 0.00 O ATOM 0 H ASP A 15 -3.854 8.813 -8.760 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.305 7.759 -7.840 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.455 9.897 -8.803 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.377 8.950 -9.954 1.00 0.00 H new ATOM 194 N TYR A 16 -1.216 8.778 -5.596 1.00 0.00 N ATOM 195 CA TYR A 16 -1.076 9.386 -4.278 1.00 0.00 C ATOM 196 C TYR A 16 0.340 9.913 -4.068 1.00 0.00 C ATOM 197 O TYR A 16 1.319 9.229 -4.364 1.00 0.00 O ATOM 198 CB TYR A 16 -1.422 8.371 -3.186 1.00 0.00 C ATOM 199 CG TYR A 16 -1.477 8.970 -1.799 1.00 0.00 C ATOM 200 CD1 TYR A 16 -2.009 10.236 -1.587 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.998 8.268 -0.699 1.00 0.00 C ATOM 202 CE1 TYR A 16 -2.060 10.786 -0.321 1.00 0.00 C ATOM 203 CE2 TYR A 16 -1.047 8.811 0.571 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.578 10.070 0.754 1.00 0.00 C ATOM 205 OH TYR A 16 -1.629 10.615 2.017 1.00 0.00 O ATOM 0 H TYR A 16 -0.771 7.865 -5.689 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.769 10.225 -4.218 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.386 7.917 -3.415 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.682 7.570 -3.198 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.389 10.799 -2.426 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.581 7.282 -0.839 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.475 11.772 -0.174 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.671 8.252 1.415 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.235 11.385 2.017 1.00 0.00 H new ATOM 215 N ASP A 17 0.439 11.134 -3.555 1.00 0.00 N ATOM 216 CA ASP A 17 1.735 11.755 -3.303 1.00 0.00 C ATOM 217 C ASP A 17 1.740 12.476 -1.959 1.00 0.00 C ATOM 218 O ASP A 17 1.634 13.700 -1.883 1.00 0.00 O ATOM 219 CB ASP A 17 2.081 12.736 -4.424 1.00 0.00 C ATOM 220 CG ASP A 17 3.474 13.314 -4.277 1.00 0.00 C ATOM 221 OD1 ASP A 17 4.447 12.531 -4.296 1.00 0.00 O ATOM 222 OD2 ASP A 17 3.592 14.550 -4.145 1.00 0.00 O ATOM 0 H ASP A 17 -0.362 11.714 -3.305 1.00 0.00 H new ATOM 0 HA ASP A 17 2.488 10.968 -3.275 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.001 12.228 -5.385 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.353 13.547 -4.431 1.00 0.00 H new ATOM 227 N PRO A 18 1.864 11.701 -0.871 1.00 0.00 N ATOM 228 CA PRO A 18 1.885 12.244 0.490 1.00 0.00 C ATOM 229 C PRO A 18 3.160 13.027 0.782 1.00 0.00 C ATOM 230 O PRO A 18 3.212 13.822 1.720 1.00 0.00 O ATOM 231 CB PRO A 18 1.810 10.995 1.372 1.00 0.00 C ATOM 232 CG PRO A 18 2.374 9.903 0.530 1.00 0.00 C ATOM 233 CD PRO A 18 1.994 10.234 -0.887 1.00 0.00 C ATOM 0 HA PRO A 18 1.073 12.951 0.659 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.383 11.124 2.290 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.783 10.779 1.665 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.457 9.845 0.640 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.971 8.934 0.826 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.755 9.906 -1.594 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.061 9.751 -1.176 1.00 0.00 H new ATOM 368 N ARG A 30 3.879 8.429 4.742 1.00 0.00 N ATOM 369 CA ARG A 30 3.143 7.559 3.833 1.00 0.00 C ATOM 370 C ARG A 30 3.923 7.339 2.540 1.00 0.00 C ATOM 371 O ARG A 30 4.808 8.123 2.195 1.00 0.00 O ATOM 372 CB ARG A 30 1.771 8.158 3.518 1.00 0.00 C ATOM 373 CG ARG A 30 0.781 8.049 4.666 1.00 0.00 C ATOM 374 CD ARG A 30 0.244 9.413 5.070 1.00 0.00 C ATOM 375 NE ARG A 30 -1.090 9.658 4.527 1.00 0.00 N ATOM 376 CZ ARG A 30 -1.881 10.642 4.939 1.00 0.00 C ATOM 377 NH1 ARG A 30 -1.475 11.469 5.893 1.00 0.00 N ATOM 378 NH2 ARG A 30 -3.081 10.802 4.396 1.00 0.00 N ATOM 0 HA ARG A 30 3.007 6.595 4.324 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.894 9.208 3.254 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.357 7.656 2.643 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.047 7.403 4.374 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.265 7.579 5.522 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.211 9.482 6.157 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.926 10.189 4.721 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.432 9.040 3.792 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.553 11.350 6.312 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.085 12.224 6.207 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.397 10.169 3.661 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.688 11.558 4.713 1.00 0.00 H new ATOM 392 N LEU A 31 3.588 6.269 1.828 1.00 0.00 N ATOM 393 CA LEU A 31 4.257 5.945 0.572 1.00 0.00 C ATOM 394 C LEU A 31 3.475 6.492 -0.618 1.00 0.00 C ATOM 395 O LEU A 31 2.254 6.357 -0.686 1.00 0.00 O ATOM 396 CB LEU A 31 4.423 4.431 0.436 1.00 0.00 C ATOM 397 CG LEU A 31 5.308 3.756 1.485 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.384 2.258 1.234 1.00 0.00 C ATOM 399 CD2 LEU A 31 6.700 4.370 1.484 1.00 0.00 C ATOM 0 H LEU A 31 2.857 5.611 2.098 1.00 0.00 H new ATOM 0 HA LEU A 31 5.242 6.412 0.582 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.435 3.972 0.474 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.836 4.218 -0.550 1.00 0.00 H new ATOM 0 HG LEU A 31 4.863 3.918 2.467 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.018 1.794 1.990 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.383 1.829 1.287 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.805 2.076 0.245 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.316 3.877 2.237 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.154 4.240 0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.629 5.433 1.713 1.00 0.00 H new ATOM 411 N ALA A 32 4.188 7.107 -1.556 1.00 0.00 N ATOM 412 CA ALA A 32 3.561 7.670 -2.745 1.00 0.00 C ATOM 413 C ALA A 32 3.255 6.584 -3.770 1.00 0.00 C ATOM 414 O ALA A 32 4.154 5.879 -4.231 1.00 0.00 O ATOM 415 CB ALA A 32 4.455 8.739 -3.357 1.00 0.00 C ATOM 0 H ALA A 32 5.200 7.228 -1.515 1.00 0.00 H new ATOM 0 HA ALA A 32 2.618 8.128 -2.446 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.974 9.151 -4.244 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.620 9.535 -2.631 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.412 8.298 -3.635 1.00 0.00 H new ATOM 421 N LEU A 33 1.981 6.452 -4.123 1.00 0.00 N ATOM 422 CA LEU A 33 1.555 5.450 -5.094 1.00 0.00 C ATOM 423 C LEU A 33 1.179 6.103 -6.421 1.00 0.00 C ATOM 424 O LEU A 33 0.933 7.307 -6.483 1.00 0.00 O ATOM 425 CB LEU A 33 0.368 4.655 -4.549 1.00 0.00 C ATOM 426 CG LEU A 33 0.494 4.163 -3.107 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.811 3.540 -2.639 1.00 0.00 C ATOM 428 CD2 LEU A 33 1.638 3.168 -2.981 1.00 0.00 C ATOM 0 H LEU A 33 1.225 7.027 -3.751 1.00 0.00 H new ATOM 0 HA LEU A 33 2.389 4.771 -5.268 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.524 5.277 -4.623 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.209 3.791 -5.194 1.00 0.00 H new ATOM 0 HG LEU A 33 0.712 5.020 -2.469 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.702 3.196 -1.611 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.608 4.282 -2.690 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.061 2.695 -3.280 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.713 2.829 -1.948 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.450 2.313 -3.631 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.572 3.648 -3.274 1.00 0.00 H new ATOM 440 N ARG A 34 1.134 5.299 -7.478 1.00 0.00 N ATOM 441 CA ARG A 34 0.787 5.798 -8.803 1.00 0.00 C ATOM 442 C ARG A 34 -0.295 4.933 -9.443 1.00 0.00 C ATOM 443 O ARG A 34 -0.385 3.735 -9.176 1.00 0.00 O ATOM 444 CB ARG A 34 2.025 5.830 -9.700 1.00 0.00 C ATOM 445 CG ARG A 34 1.857 6.693 -10.940 1.00 0.00 C ATOM 446 CD ARG A 34 2.471 8.071 -10.747 1.00 0.00 C ATOM 447 NE ARG A 34 2.838 8.689 -12.018 1.00 0.00 N ATOM 448 CZ ARG A 34 3.264 9.942 -12.130 1.00 0.00 C ATOM 449 NH1 ARG A 34 3.376 10.707 -11.052 1.00 0.00 N ATOM 450 NH2 ARG A 34 3.579 10.434 -13.322 1.00 0.00 N ATOM 0 H ARG A 34 1.333 4.299 -7.443 1.00 0.00 H new ATOM 0 HA ARG A 34 0.401 6.811 -8.692 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.872 6.200 -9.122 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.268 4.812 -10.006 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.325 6.201 -11.793 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.797 6.795 -11.173 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.763 8.713 -10.223 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.355 7.989 -10.115 1.00 0.00 H new ATOM 0 HE ARG A 34 2.763 8.128 -12.866 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.135 10.333 -10.134 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.703 11.669 -11.141 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.494 9.850 -14.154 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.906 11.396 -13.406 1.00 0.00 H new ATOM 464 N ALA A 35 -1.115 5.549 -10.288 1.00 0.00 N ATOM 465 CA ALA A 35 -2.190 4.836 -10.967 1.00 0.00 C ATOM 466 C ALA A 35 -1.666 3.581 -11.656 1.00 0.00 C ATOM 467 O ALA A 35 -1.048 3.655 -12.717 1.00 0.00 O ATOM 468 CB ALA A 35 -2.873 5.748 -11.976 1.00 0.00 C ATOM 0 H ALA A 35 -1.055 6.541 -10.519 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.920 4.530 -10.218 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.674 5.203 -12.476 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.290 6.613 -11.461 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.145 6.082 -12.715 1.00 0.00 H new ATOM 474 N GLY A 36 -1.917 2.427 -11.044 1.00 0.00 N ATOM 475 CA GLY A 36 -1.463 1.171 -11.613 1.00 0.00 C ATOM 476 C GLY A 36 -0.188 0.670 -10.966 1.00 0.00 C ATOM 477 O GLY A 36 0.592 -0.050 -11.591 1.00 0.00 O ATOM 0 H GLY A 36 -2.426 2.340 -10.165 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.245 0.420 -11.498 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.298 1.299 -12.683 1.00 0.00 H new ATOM 481 N ASP A 37 0.027 1.051 -9.712 1.00 0.00 N ATOM 482 CA ASP A 37 1.218 0.635 -8.980 1.00 0.00 C ATOM 483 C ASP A 37 0.918 -0.569 -8.093 1.00 0.00 C ATOM 484 O ASP A 37 0.221 -0.452 -7.084 1.00 0.00 O ATOM 485 CB ASP A 37 1.750 1.791 -8.130 1.00 0.00 C ATOM 486 CG ASP A 37 2.746 2.651 -8.882 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.958 2.399 -10.087 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.313 3.577 -8.266 1.00 0.00 O ATOM 0 H ASP A 37 -0.608 1.647 -9.181 1.00 0.00 H new ATOM 0 HA ASP A 37 1.979 0.348 -9.706 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.916 2.410 -7.801 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.224 1.391 -7.233 1.00 0.00 H new ATOM 493 N VAL A 38 1.448 -1.726 -8.475 1.00 0.00 N ATOM 494 CA VAL A 38 1.237 -2.952 -7.715 1.00 0.00 C ATOM 495 C VAL A 38 2.109 -2.980 -6.464 1.00 0.00 C ATOM 496 O VAL A 38 3.291 -3.316 -6.527 1.00 0.00 O ATOM 497 CB VAL A 38 1.538 -4.200 -8.566 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.364 -5.465 -7.740 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.648 -4.231 -9.799 1.00 0.00 C ATOM 0 H VAL A 38 2.027 -1.840 -9.307 1.00 0.00 H new ATOM 0 HA VAL A 38 0.187 -2.966 -7.423 1.00 0.00 H new ATOM 0 HB VAL A 38 2.576 -4.151 -8.896 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.581 -6.336 -8.358 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.048 -5.443 -6.892 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.338 -5.524 -7.377 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.874 -5.119 -10.389 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.398 -4.256 -9.492 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.829 -3.340 -10.401 1.00 0.00 H new ATOM 509 N VAL A 39 1.517 -2.625 -5.329 1.00 0.00 N ATOM 510 CA VAL A 39 2.239 -2.611 -4.062 1.00 0.00 C ATOM 511 C VAL A 39 1.870 -3.817 -3.206 1.00 0.00 C ATOM 512 O VAL A 39 0.730 -4.281 -3.227 1.00 0.00 O ATOM 513 CB VAL A 39 1.952 -1.323 -3.267 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.464 -1.191 -2.982 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.754 -1.306 -1.974 1.00 0.00 C ATOM 0 H VAL A 39 0.539 -2.343 -5.260 1.00 0.00 H new ATOM 0 HA VAL A 39 3.301 -2.652 -4.302 1.00 0.00 H new ATOM 0 HB VAL A 39 2.259 -0.469 -3.870 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.281 -0.275 -2.420 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.085 -1.155 -3.923 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.128 -2.048 -2.399 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.539 -0.389 -1.425 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.480 -2.167 -1.364 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.818 -1.350 -2.205 1.00 0.00 H new ATOM 525 N MET A 40 2.842 -4.319 -2.451 1.00 0.00 N ATOM 526 CA MET A 40 2.618 -5.471 -1.585 1.00 0.00 C ATOM 527 C MET A 40 2.461 -5.036 -0.131 1.00 0.00 C ATOM 528 O MET A 40 3.333 -4.369 0.425 1.00 0.00 O ATOM 529 CB MET A 40 3.776 -6.463 -1.711 1.00 0.00 C ATOM 530 CG MET A 40 3.669 -7.646 -0.761 1.00 0.00 C ATOM 531 SD MET A 40 4.367 -9.157 -1.454 1.00 0.00 S ATOM 532 CE MET A 40 2.885 -9.983 -2.027 1.00 0.00 C ATOM 0 H MET A 40 3.791 -3.947 -2.421 1.00 0.00 H new ATOM 0 HA MET A 40 1.696 -5.958 -1.901 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.817 -6.833 -2.736 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.714 -5.940 -1.523 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.182 -7.407 0.170 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.621 -7.815 -0.513 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.738 -10.902 -1.459 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.025 -9.328 -1.886 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.988 -10.223 -3.085 1.00 0.00 H new ATOM 542 N VAL A 41 1.344 -5.418 0.479 1.00 0.00 N ATOM 543 CA VAL A 41 1.073 -5.068 1.868 1.00 0.00 C ATOM 544 C VAL A 41 1.291 -6.264 2.788 1.00 0.00 C ATOM 545 O VAL A 41 1.402 -7.402 2.330 1.00 0.00 O ATOM 546 CB VAL A 41 -0.367 -4.553 2.047 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.533 -3.192 1.388 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.364 -5.553 1.481 1.00 0.00 C ATOM 0 H VAL A 41 0.612 -5.970 0.033 1.00 0.00 H new ATOM 0 HA VAL A 41 1.770 -4.274 2.136 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.565 -4.441 3.113 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.557 -2.844 1.525 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.156 -2.481 1.844 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.317 -3.275 0.323 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.377 -5.173 1.616 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.170 -5.699 0.418 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.261 -6.505 2.003 1.00 0.00 H new ATOM 558 N TYR A 42 1.352 -5.999 4.089 1.00 0.00 N ATOM 559 CA TYR A 42 1.558 -7.053 5.075 1.00 0.00 C ATOM 560 C TYR A 42 0.602 -6.892 6.253 1.00 0.00 C ATOM 561 O TYR A 42 0.566 -5.846 6.899 1.00 0.00 O ATOM 562 CB TYR A 42 3.005 -7.040 5.571 1.00 0.00 C ATOM 563 CG TYR A 42 4.027 -7.139 4.462 1.00 0.00 C ATOM 564 CD1 TYR A 42 4.235 -8.336 3.787 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.785 -6.036 4.088 1.00 0.00 C ATOM 566 CE1 TYR A 42 5.169 -8.431 2.773 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.720 -6.122 3.074 1.00 0.00 C ATOM 568 CZ TYR A 42 5.908 -7.322 2.420 1.00 0.00 C ATOM 569 OH TYR A 42 6.839 -7.412 1.411 1.00 0.00 O ATOM 0 H TYR A 42 1.262 -5.063 4.485 1.00 0.00 H new ATOM 0 HA TYR A 42 1.354 -8.010 4.595 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.179 -6.122 6.133 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.150 -7.870 6.263 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.657 -9.207 4.060 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.641 -5.095 4.599 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.319 -9.369 2.260 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.300 -5.255 2.795 1.00 0.00 H new ATOM 0 HH TYR A 42 7.272 -6.542 1.287 1.00 0.00 H new ATOM 579 N GLY A 43 -0.171 -7.939 6.527 1.00 0.00 N ATOM 580 CA GLY A 43 -1.116 -7.894 7.627 1.00 0.00 C ATOM 581 C GLY A 43 -2.198 -6.853 7.420 1.00 0.00 C ATOM 582 O GLY A 43 -2.301 -6.236 6.359 1.00 0.00 O ATOM 0 H GLY A 43 -0.159 -8.816 6.007 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.577 -8.874 7.746 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.582 -7.679 8.552 1.00 0.00 H new ATOM 586 N PRO A 44 -3.031 -6.646 8.451 1.00 0.00 N ATOM 587 CA PRO A 44 -4.126 -5.673 8.401 1.00 0.00 C ATOM 588 C PRO A 44 -3.623 -4.234 8.392 1.00 0.00 C ATOM 589 O PRO A 44 -2.423 -3.987 8.269 1.00 0.00 O ATOM 590 CB PRO A 44 -4.911 -5.957 9.684 1.00 0.00 C ATOM 591 CG PRO A 44 -3.915 -6.564 10.611 1.00 0.00 C ATOM 592 CD PRO A 44 -2.967 -7.346 9.745 1.00 0.00 C ATOM 0 HA PRO A 44 -4.718 -5.772 7.491 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.333 -5.042 10.100 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.743 -6.636 9.497 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.386 -5.795 11.173 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.403 -7.212 11.339 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.956 -7.345 10.153 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.273 -8.388 9.654 1.00 0.00 H new ATOM 600 N MET A 45 -4.547 -3.288 8.522 1.00 0.00 N ATOM 601 CA MET A 45 -4.196 -1.872 8.530 1.00 0.00 C ATOM 602 C MET A 45 -4.174 -1.326 9.954 1.00 0.00 C ATOM 603 O MET A 45 -4.597 -1.999 10.894 1.00 0.00 O ATOM 604 CB MET A 45 -5.186 -1.074 7.680 1.00 0.00 C ATOM 605 CG MET A 45 -6.610 -1.111 8.210 1.00 0.00 C ATOM 606 SD MET A 45 -7.634 -2.330 7.363 1.00 0.00 S ATOM 607 CE MET A 45 -8.168 -1.390 5.935 1.00 0.00 C ATOM 0 H MET A 45 -5.544 -3.476 8.623 1.00 0.00 H new ATOM 0 HA MET A 45 -3.198 -1.768 8.104 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.854 -0.037 7.627 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.176 -1.464 6.662 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.591 -1.336 9.276 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.060 -0.124 8.100 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.753 -2.031 5.275 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.780 -0.549 6.261 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.296 -1.017 5.398 1.00 0.00 H new ATOM 617 N ASP A 46 -3.679 -0.102 10.106 1.00 0.00 N ATOM 618 CA ASP A 46 -3.604 0.535 11.415 1.00 0.00 C ATOM 619 C ASP A 46 -4.935 1.183 11.782 1.00 0.00 C ATOM 620 O ASP A 46 -5.885 1.158 11.000 1.00 0.00 O ATOM 621 CB ASP A 46 -2.490 1.583 11.433 1.00 0.00 C ATOM 622 CG ASP A 46 -1.137 0.985 11.765 1.00 0.00 C ATOM 623 OD1 ASP A 46 -0.939 0.575 12.928 1.00 0.00 O ATOM 624 OD2 ASP A 46 -0.276 0.926 10.862 1.00 0.00 O ATOM 0 H ASP A 46 -3.324 0.468 9.339 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.380 -0.235 12.153 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.439 2.071 10.460 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.732 2.354 12.164 1.00 0.00 H new ATOM 629 N ASP A 47 -4.996 1.763 12.976 1.00 0.00 N ATOM 630 CA ASP A 47 -6.211 2.418 13.447 1.00 0.00 C ATOM 631 C ASP A 47 -6.613 3.553 12.511 1.00 0.00 C ATOM 632 O ASP A 47 -7.790 3.896 12.407 1.00 0.00 O ATOM 633 CB ASP A 47 -6.009 2.956 14.864 1.00 0.00 C ATOM 634 CG ASP A 47 -5.259 1.982 15.752 1.00 0.00 C ATOM 635 OD1 ASP A 47 -5.698 0.817 15.857 1.00 0.00 O ATOM 636 OD2 ASP A 47 -4.235 2.384 16.342 1.00 0.00 O ATOM 0 H ASP A 47 -4.218 1.793 13.635 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.012 1.679 13.458 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.461 3.897 14.817 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.980 3.175 15.308 1.00 0.00 H new ATOM 641 N GLN A 48 -5.627 4.133 11.834 1.00 0.00 N ATOM 642 CA GLN A 48 -5.879 5.231 10.908 1.00 0.00 C ATOM 643 C GLN A 48 -6.464 4.715 9.598 1.00 0.00 C ATOM 644 O GLN A 48 -7.136 5.449 8.875 1.00 0.00 O ATOM 645 CB GLN A 48 -4.587 6.003 10.635 1.00 0.00 C ATOM 646 CG GLN A 48 -3.927 6.549 11.891 1.00 0.00 C ATOM 647 CD GLN A 48 -4.927 7.141 12.865 1.00 0.00 C ATOM 648 OE1 GLN A 48 -4.904 6.836 14.057 1.00 0.00 O ATOM 649 NE2 GLN A 48 -5.812 7.993 12.361 1.00 0.00 N ATOM 0 H GLN A 48 -4.647 3.861 11.909 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.604 5.902 11.369 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.884 5.348 10.121 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -4.804 6.831 9.960 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -3.375 5.749 12.384 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.201 7.313 11.613 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.795 8.217 11.366 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -6.509 8.423 12.969 1.00 0.00 H new ATOM 658 N GLY A 49 -6.203 3.446 9.298 1.00 0.00 N ATOM 659 CA GLY A 49 -6.711 2.854 8.074 1.00 0.00 C ATOM 660 C GLY A 49 -5.663 2.793 6.981 1.00 0.00 C ATOM 661 O GLY A 49 -5.982 2.907 5.797 1.00 0.00 O ATOM 0 H GLY A 49 -5.649 2.818 9.880 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.072 1.847 8.284 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.565 3.432 7.722 1.00 0.00 H new ATOM 665 N PHE A 50 -4.407 2.615 7.377 1.00 0.00 N ATOM 666 CA PHE A 50 -3.307 2.542 6.422 1.00 0.00 C ATOM 667 C PHE A 50 -2.661 1.159 6.441 1.00 0.00 C ATOM 668 O PHE A 50 -2.486 0.558 7.501 1.00 0.00 O ATOM 669 CB PHE A 50 -2.259 3.611 6.737 1.00 0.00 C ATOM 670 CG PHE A 50 -2.666 4.993 6.313 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.560 5.730 7.073 1.00 0.00 C ATOM 672 CD2 PHE A 50 -2.155 5.555 5.154 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.937 7.002 6.684 1.00 0.00 C ATOM 674 CE2 PHE A 50 -2.529 6.827 4.760 1.00 0.00 C ATOM 675 CZ PHE A 50 -3.420 7.551 5.528 1.00 0.00 C ATOM 0 H PHE A 50 -4.125 2.519 8.353 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.711 2.721 5.426 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.063 3.612 7.809 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.324 3.348 6.242 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.967 5.306 7.979 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.457 4.993 4.551 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.636 7.566 7.284 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -2.125 7.253 3.854 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.712 8.546 5.224 1.00 0.00 H new ATOM 685 N TYR A 51 -2.311 0.661 5.260 1.00 0.00 N ATOM 686 CA TYR A 51 -1.687 -0.652 5.140 1.00 0.00 C ATOM 687 C TYR A 51 -0.166 -0.536 5.163 1.00 0.00 C ATOM 688 O TYR A 51 0.395 0.500 4.808 1.00 0.00 O ATOM 689 CB TYR A 51 -2.138 -1.337 3.848 1.00 0.00 C ATOM 690 CG TYR A 51 -3.496 -1.994 3.953 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.764 -2.924 4.950 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.511 -1.683 3.057 1.00 0.00 C ATOM 693 CE1 TYR A 51 -5.003 -3.527 5.049 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.753 -2.280 3.149 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.994 -3.202 4.147 1.00 0.00 C ATOM 696 OH TYR A 51 -7.230 -3.800 4.243 1.00 0.00 O ATOM 0 H TYR A 51 -2.448 1.146 4.373 1.00 0.00 H new ATOM 0 HA TYR A 51 -2.000 -1.255 5.992 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.161 -0.600 3.045 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.400 -2.089 3.569 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.991 -3.180 5.659 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.326 -0.962 2.275 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.194 -4.249 5.829 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.531 -2.027 2.444 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.485 -3.875 5.186 1.00 0.00 H new ATOM 706 N TYR A 52 0.495 -1.609 5.584 1.00 0.00 N ATOM 707 CA TYR A 52 1.951 -1.630 5.657 1.00 0.00 C ATOM 708 C TYR A 52 2.546 -2.347 4.449 1.00 0.00 C ATOM 709 O TYR A 52 2.603 -3.575 4.408 1.00 0.00 O ATOM 710 CB TYR A 52 2.409 -2.313 6.947 1.00 0.00 C ATOM 711 CG TYR A 52 3.880 -2.127 7.241 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.449 -0.860 7.270 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.702 -3.220 7.491 1.00 0.00 C ATOM 714 CE1 TYR A 52 5.793 -0.686 7.537 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.047 -3.055 7.761 1.00 0.00 C ATOM 716 CZ TYR A 52 6.588 -1.787 7.782 1.00 0.00 C ATOM 717 OH TYR A 52 7.926 -1.618 8.051 1.00 0.00 O ATOM 0 H TYR A 52 0.045 -2.475 5.880 1.00 0.00 H new ATOM 0 HA TYR A 52 2.304 -0.599 5.655 1.00 0.00 H new ATOM 0 HB2 TYR A 52 1.828 -1.921 7.782 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.192 -3.379 6.880 1.00 0.00 H new ATOM 0 HD1 TYR A 52 3.830 0.004 7.080 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.282 -4.215 7.474 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.219 0.306 7.554 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.671 -3.915 7.955 1.00 0.00 H new ATOM 0 HH TYR A 52 8.342 -2.492 8.202 1.00 0.00 H new ATOM 727 N GLY A 53 2.991 -1.569 3.467 1.00 0.00 N ATOM 728 CA GLY A 53 3.577 -2.145 2.271 1.00 0.00 C ATOM 729 C GLY A 53 4.762 -1.349 1.764 1.00 0.00 C ATOM 730 O GLY A 53 5.252 -0.451 2.448 1.00 0.00 O ATOM 0 H GLY A 53 2.956 -0.550 3.479 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.893 -3.167 2.481 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.819 -2.200 1.489 1.00 0.00 H new ATOM 734 N GLU A 54 5.225 -1.679 0.562 1.00 0.00 N ATOM 735 CA GLU A 54 6.363 -0.988 -0.034 1.00 0.00 C ATOM 736 C GLU A 54 6.241 -0.950 -1.554 1.00 0.00 C ATOM 737 O GLU A 54 5.863 -1.940 -2.183 1.00 0.00 O ATOM 738 CB GLU A 54 7.671 -1.673 0.368 1.00 0.00 C ATOM 739 CG GLU A 54 7.974 -2.925 -0.438 1.00 0.00 C ATOM 740 CD GLU A 54 6.869 -3.959 -0.348 1.00 0.00 C ATOM 741 OE1 GLU A 54 6.351 -4.177 0.767 1.00 0.00 O ATOM 742 OE2 GLU A 54 6.522 -4.549 -1.392 1.00 0.00 O ATOM 0 H GLU A 54 4.830 -2.420 -0.018 1.00 0.00 H new ATOM 0 HA GLU A 54 6.369 0.037 0.338 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.493 -0.967 0.249 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.625 -1.934 1.425 1.00 0.00 H new ATOM 0 HG2 GLU A 54 8.127 -2.652 -1.482 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.907 -3.364 -0.083 1.00 0.00 H new ATOM 749 N LEU A 55 6.563 0.198 -2.139 1.00 0.00 N ATOM 750 CA LEU A 55 6.489 0.366 -3.587 1.00 0.00 C ATOM 751 C LEU A 55 7.753 1.031 -4.122 1.00 0.00 C ATOM 752 O LEU A 55 8.082 2.155 -3.747 1.00 0.00 O ATOM 753 CB LEU A 55 5.263 1.200 -3.961 1.00 0.00 C ATOM 754 CG LEU A 55 5.069 1.477 -5.453 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.319 0.331 -6.115 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.331 2.791 -5.660 1.00 0.00 C ATOM 0 H LEU A 55 6.878 1.026 -1.634 1.00 0.00 H new ATOM 0 HA LEU A 55 6.400 -0.622 -4.039 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.374 0.691 -3.588 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.325 2.155 -3.440 1.00 0.00 H new ATOM 0 HG LEU A 55 6.051 1.558 -5.919 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.190 0.545 -7.176 1.00 0.00 H new ATOM 0 HD12 LEU A 55 4.887 -0.592 -5.998 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.341 0.217 -5.646 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.202 2.972 -6.727 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.354 2.739 -5.180 1.00 0.00 H new ATOM 0 HD23 LEU A 55 4.908 3.605 -5.221 1.00 0.00 H new ATOM 768 N GLY A 56 8.458 0.327 -5.004 1.00 0.00 N ATOM 769 CA GLY A 56 9.676 0.866 -5.579 1.00 0.00 C ATOM 770 C GLY A 56 10.902 0.541 -4.749 1.00 0.00 C ATOM 771 O GLY A 56 12.032 0.707 -5.206 1.00 0.00 O ATOM 0 H GLY A 56 8.207 -0.606 -5.330 1.00 0.00 H new ATOM 0 HA2 GLY A 56 9.806 0.468 -6.585 1.00 0.00 H new ATOM 0 HA3 GLY A 56 9.582 1.948 -5.674 1.00 0.00 H new ATOM 775 N GLY A 57 10.679 0.076 -3.523 1.00 0.00 N ATOM 776 CA GLY A 57 11.784 -0.265 -2.646 1.00 0.00 C ATOM 777 C GLY A 57 11.770 0.536 -1.359 1.00 0.00 C ATOM 778 O GLY A 57 12.773 0.597 -0.646 1.00 0.00 O ATOM 0 H GLY A 57 9.753 -0.071 -3.122 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.741 -1.328 -2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 57 12.725 -0.092 -3.168 1.00 0.00 H new ATOM 782 N HIS A 58 10.632 1.154 -1.061 1.00 0.00 N ATOM 783 CA HIS A 58 10.492 1.957 0.149 1.00 0.00 C ATOM 784 C HIS A 58 9.270 1.522 0.952 1.00 0.00 C ATOM 785 O HIS A 58 8.158 1.468 0.426 1.00 0.00 O ATOM 786 CB HIS A 58 10.383 3.440 -0.207 1.00 0.00 C ATOM 787 CG HIS A 58 11.563 3.962 -0.967 1.00 0.00 C ATOM 788 ND1 HIS A 58 12.683 4.482 -0.354 1.00 0.00 N ATOM 789 CD2 HIS A 58 11.794 4.041 -2.298 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.551 4.860 -1.275 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.036 4.603 -2.464 1.00 0.00 N ATOM 0 H HIS A 58 9.793 1.114 -1.640 1.00 0.00 H new ATOM 0 HA HIS A 58 11.380 1.803 0.762 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.481 3.598 -0.799 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.267 4.018 0.710 1.00 0.00 H new ATOM 0 HD2 HIS A 58 11.126 3.721 -3.084 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.518 5.304 -1.088 1.00 0.00 H new ATOM 0 HE2 HIS A 58 13.487 4.791 -3.359 1.00 0.00 H new ATOM 799 N ARG A 59 9.483 1.214 2.226 1.00 0.00 N ATOM 800 CA ARG A 59 8.399 0.782 3.100 1.00 0.00 C ATOM 801 C ARG A 59 7.710 1.981 3.745 1.00 0.00 C ATOM 802 O ARG A 59 8.304 3.050 3.885 1.00 0.00 O ATOM 803 CB ARG A 59 8.931 -0.157 4.184 1.00 0.00 C ATOM 804 CG ARG A 59 9.278 -1.545 3.670 1.00 0.00 C ATOM 805 CD ARG A 59 10.248 -2.257 4.601 1.00 0.00 C ATOM 806 NE ARG A 59 11.011 -3.292 3.908 1.00 0.00 N ATOM 807 CZ ARG A 59 11.852 -4.118 4.520 1.00 0.00 C ATOM 808 NH1 ARG A 59 12.037 -4.031 5.830 1.00 0.00 N ATOM 809 NH2 ARG A 59 12.510 -5.034 3.821 1.00 0.00 N ATOM 0 H ARG A 59 10.397 1.255 2.677 1.00 0.00 H new ATOM 0 HA ARG A 59 7.669 0.247 2.493 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.819 0.287 4.634 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.185 -0.247 4.973 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.367 -2.136 3.571 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.717 -1.467 2.676 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.934 -1.530 5.035 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.695 -2.705 5.427 1.00 0.00 H new ATOM 0 HE ARG A 59 10.891 -3.385 2.899 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.533 -3.328 6.371 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.684 -4.667 6.297 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.370 -5.104 2.813 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.156 -5.668 4.292 1.00 0.00 H new ATOM 823 N GLY A 60 6.452 1.796 4.135 1.00 0.00 N ATOM 824 CA GLY A 60 5.704 2.871 4.760 1.00 0.00 C ATOM 825 C GLY A 60 4.217 2.582 4.821 1.00 0.00 C ATOM 826 O GLY A 60 3.771 1.498 4.442 1.00 0.00 O ATOM 0 H GLY A 60 5.938 0.921 4.029 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.081 3.033 5.770 1.00 0.00 H new ATOM 0 HA3 GLY A 60 5.869 3.795 4.206 1.00 0.00 H new ATOM 830 N LEU A 61 3.447 3.552 5.302 1.00 0.00 N ATOM 831 CA LEU A 61 2.001 3.396 5.414 1.00 0.00 C ATOM 832 C LEU A 61 1.303 3.863 4.141 1.00 0.00 C ATOM 833 O LEU A 61 1.518 4.982 3.676 1.00 0.00 O ATOM 834 CB LEU A 61 1.475 4.184 6.615 1.00 0.00 C ATOM 835 CG LEU A 61 1.740 3.568 7.990 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.314 4.524 9.094 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.016 2.237 8.126 1.00 0.00 C ATOM 0 H LEU A 61 3.800 4.454 5.621 1.00 0.00 H new ATOM 0 HA LEU A 61 1.785 2.337 5.558 1.00 0.00 H new ATOM 0 HB2 LEU A 61 1.918 5.180 6.593 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.399 4.312 6.497 1.00 0.00 H new ATOM 0 HG LEU A 61 2.811 3.388 8.086 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.510 4.069 10.065 1.00 0.00 H new ATOM 0 HD12 LEU A 61 1.878 5.453 9.008 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.249 4.736 9.001 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.216 1.813 9.110 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.056 2.393 8.009 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.369 1.550 7.357 1.00 0.00 H new ATOM 849 N VAL A 62 0.463 2.997 3.581 1.00 0.00 N ATOM 850 CA VAL A 62 -0.270 3.321 2.363 1.00 0.00 C ATOM 851 C VAL A 62 -1.767 3.421 2.633 1.00 0.00 C ATOM 852 O VAL A 62 -2.293 2.837 3.582 1.00 0.00 O ATOM 853 CB VAL A 62 -0.026 2.269 1.265 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.342 2.467 0.630 1.00 0.00 C ATOM 855 CG2 VAL A 62 -0.162 0.865 1.833 1.00 0.00 C ATOM 0 H VAL A 62 0.274 2.066 3.952 1.00 0.00 H new ATOM 0 HA VAL A 62 0.099 4.287 2.018 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.781 2.397 0.489 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.496 1.715 -0.143 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.396 3.461 0.185 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.115 2.368 1.392 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.014 0.134 1.043 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.569 0.722 2.629 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -1.166 0.731 2.235 1.00 0.00 H new ATOM 865 N PRO A 63 -2.473 4.177 1.780 1.00 0.00 N ATOM 866 CA PRO A 63 -3.921 4.370 1.904 1.00 0.00 C ATOM 867 C PRO A 63 -4.705 3.103 1.583 1.00 0.00 C ATOM 868 O PRO A 63 -4.529 2.505 0.521 1.00 0.00 O ATOM 869 CB PRO A 63 -4.223 5.462 0.875 1.00 0.00 C ATOM 870 CG PRO A 63 -3.132 5.345 -0.133 1.00 0.00 C ATOM 871 CD PRO A 63 -1.913 4.902 0.627 1.00 0.00 C ATOM 0 HA PRO A 63 -4.211 4.632 2.921 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -5.202 5.315 0.418 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.231 6.449 1.337 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.392 4.624 -0.908 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.956 6.299 -0.631 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -1.273 4.260 0.021 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -1.306 5.751 0.942 1.00 0.00 H new ATOM 879 N ALA A 64 -5.572 2.698 2.505 1.00 0.00 N ATOM 880 CA ALA A 64 -6.384 1.503 2.318 1.00 0.00 C ATOM 881 C ALA A 64 -7.676 1.828 1.576 1.00 0.00 C ATOM 882 O ALA A 64 -8.558 0.979 1.443 1.00 0.00 O ATOM 883 CB ALA A 64 -6.693 0.859 3.662 1.00 0.00 C ATOM 0 H ALA A 64 -5.730 3.181 3.390 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.815 0.798 1.712 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.300 -0.033 3.507 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.761 0.582 4.156 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -7.239 1.566 4.287 1.00 0.00 H new ATOM 889 N HIS A 65 -7.781 3.062 1.094 1.00 0.00 N ATOM 890 CA HIS A 65 -8.966 3.499 0.364 1.00 0.00 C ATOM 891 C HIS A 65 -8.638 3.752 -1.104 1.00 0.00 C ATOM 892 O HIS A 65 -9.499 3.620 -1.976 1.00 0.00 O ATOM 893 CB HIS A 65 -9.541 4.768 0.995 1.00 0.00 C ATOM 894 CG HIS A 65 -8.556 5.893 1.082 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.565 5.954 2.039 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.413 7.004 0.322 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.856 7.055 1.865 1.00 0.00 C ATOM 898 NE2 HIS A 65 -7.350 7.709 0.829 1.00 0.00 N ATOM 0 H HIS A 65 -7.061 3.777 1.196 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.710 2.704 0.420 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.403 5.095 0.413 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.903 4.534 1.996 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -9.022 7.284 -0.525 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.016 7.367 2.467 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.998 8.595 0.465 1.00 0.00 H new ATOM 906 N LEU A 66 -7.389 4.116 -1.372 1.00 0.00 N ATOM 907 CA LEU A 66 -6.946 4.388 -2.735 1.00 0.00 C ATOM 908 C LEU A 66 -6.628 3.092 -3.473 1.00 0.00 C ATOM 909 O LEU A 66 -6.920 2.953 -4.662 1.00 0.00 O ATOM 910 CB LEU A 66 -5.715 5.296 -2.721 1.00 0.00 C ATOM 911 CG LEU A 66 -5.940 6.724 -2.223 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.626 7.488 -2.179 1.00 0.00 C ATOM 913 CD2 LEU A 66 -6.949 7.444 -3.106 1.00 0.00 C ATOM 0 H LEU A 66 -6.665 4.230 -0.663 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.756 4.894 -3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.952 4.831 -2.097 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.313 5.345 -3.733 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.342 6.676 -1.211 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.806 8.502 -1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.934 6.984 -1.504 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -4.194 7.527 -3.179 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.097 8.459 -2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.576 7.481 -4.129 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.898 6.909 -3.085 1.00 0.00 H new ATOM 925 N LEU A 67 -6.028 2.144 -2.761 1.00 0.00 N ATOM 926 CA LEU A 67 -5.672 0.856 -3.347 1.00 0.00 C ATOM 927 C LEU A 67 -6.910 0.132 -3.866 1.00 0.00 C ATOM 928 O LEU A 67 -8.039 0.520 -3.565 1.00 0.00 O ATOM 929 CB LEU A 67 -4.952 -0.014 -2.316 1.00 0.00 C ATOM 930 CG LEU A 67 -3.554 0.449 -1.905 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.928 -0.540 -0.933 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.670 0.627 -3.131 1.00 0.00 C ATOM 0 H LEU A 67 -5.778 2.243 -1.777 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.003 1.040 -4.188 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.572 -0.070 -1.421 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.875 -1.026 -2.714 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.644 1.412 -1.403 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.933 -0.194 -0.652 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.551 -0.618 -0.042 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.851 -1.518 -1.408 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.679 0.957 -2.820 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.587 -0.322 -3.661 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.110 1.374 -3.792 1.00 0.00 H new ATOM 944 N ASP A 68 -6.690 -0.922 -4.643 1.00 0.00 N ATOM 945 CA ASP A 68 -7.788 -1.703 -5.201 1.00 0.00 C ATOM 946 C ASP A 68 -7.498 -3.197 -5.100 1.00 0.00 C ATOM 947 O ASP A 68 -6.376 -3.641 -5.347 1.00 0.00 O ATOM 948 CB ASP A 68 -8.028 -1.315 -6.661 1.00 0.00 C ATOM 949 CG ASP A 68 -9.432 -1.649 -7.125 1.00 0.00 C ATOM 950 OD1 ASP A 68 -9.882 -2.789 -6.883 1.00 0.00 O ATOM 951 OD2 ASP A 68 -10.082 -0.770 -7.729 1.00 0.00 O ATOM 0 H ASP A 68 -5.761 -1.256 -4.901 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.686 -1.485 -4.623 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.853 -0.246 -6.784 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.307 -1.831 -7.294 1.00 0.00 H new ATOM 956 N HIS A 69 -8.517 -3.969 -4.734 1.00 0.00 N ATOM 957 CA HIS A 69 -8.371 -5.414 -4.600 1.00 0.00 C ATOM 958 C HIS A 69 -8.497 -6.102 -5.956 1.00 0.00 C ATOM 959 O HIS A 69 -9.598 -6.259 -6.483 1.00 0.00 O ATOM 960 CB HIS A 69 -9.421 -5.967 -3.636 1.00 0.00 C ATOM 961 CG HIS A 69 -9.370 -5.345 -2.274 1.00 0.00 C ATOM 962 ND1 HIS A 69 -8.770 -5.953 -1.192 1.00 0.00 N ATOM 963 CD2 HIS A 69 -9.847 -4.161 -1.823 1.00 0.00 C ATOM 964 CE1 HIS A 69 -8.881 -5.171 -0.133 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.531 -4.077 -0.489 1.00 0.00 N ATOM 0 H HIS A 69 -9.452 -3.618 -4.525 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.378 -5.617 -4.200 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.412 -5.809 -4.062 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.283 -7.044 -3.540 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -10.377 -3.421 -2.404 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -8.505 -5.389 0.856 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.761 -3.297 0.127 1.00 0.00 H new ATOM 973 N MET A 70 -7.363 -6.508 -6.516 1.00 0.00 N ATOM 974 CA MET A 70 -7.347 -7.178 -7.811 1.00 0.00 C ATOM 975 C MET A 70 -8.275 -8.389 -7.808 1.00 0.00 C ATOM 976 O MET A 70 -8.544 -8.973 -6.758 1.00 0.00 O ATOM 977 CB MET A 70 -5.924 -7.612 -8.168 1.00 0.00 C ATOM 978 CG MET A 70 -5.165 -6.587 -8.994 1.00 0.00 C ATOM 979 SD MET A 70 -3.793 -7.312 -9.913 1.00 0.00 S ATOM 980 CE MET A 70 -2.453 -7.100 -8.744 1.00 0.00 C ATOM 0 H MET A 70 -6.443 -6.385 -6.093 1.00 0.00 H new ATOM 0 HA MET A 70 -7.702 -6.472 -8.562 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.371 -7.807 -7.249 1.00 0.00 H new ATOM 0 HB3 MET A 70 -5.967 -8.551 -8.720 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.852 -6.108 -9.692 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.784 -5.806 -8.336 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.715 -6.412 -9.157 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.845 -6.695 -7.811 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.982 -8.064 -8.551 1.00 0.00 H new