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 8 LYS NZ :NH3+ -170:sc=-0.00745 (180deg=0) USER MOD Set 1.2: A 10 MET CE :methyl -127:sc= -1.43 (180deg=-6.95!) USER MOD Set 1.3: A 69 HIS : no HD1:sc= -0.0733 K(o=-1.5,f=-2.5) USER MOD Set 2.1: A 45 MET CE :methyl -178:sc= -1.22 (180deg=-1.24) USER MOD Set 2.2: A 51 TYR OH : rot 40:sc= 0.334 USER MOD Single : A 16 TYR OH : rot 107:sc= -0.567 USER MOD Single : A 40 MET CE :methyl -105:sc= -0.191 (180deg=-1.94!) USER MOD Single : A 42 TYR OH : rot -102:sc= 1.36 USER MOD Single : A 48 GLN : amide:sc= -0.292 X(o=-0.29,f=-0.28) 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= -0.856 K(o=-0.86,f=-2.1) USER MOD Single : A 70 MET CE :methyl -119:sc= -0.623 (180deg=-2.2) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.152 -9.634 0.535 1.00 0.00 N ATOM 67 CA LYS A 8 -1.255 -9.287 -0.353 1.00 0.00 C ATOM 68 C LYS A 8 -0.777 -8.387 -1.488 1.00 0.00 C ATOM 69 O LYS A 8 0.267 -7.741 -1.383 1.00 0.00 O ATOM 70 CB LYS A 8 -2.368 -8.588 0.431 1.00 0.00 C ATOM 71 CG LYS A 8 -3.758 -8.843 -0.127 1.00 0.00 C ATOM 72 CD LYS A 8 -4.802 -7.980 0.561 1.00 0.00 C ATOM 73 CE LYS A 8 -5.789 -7.397 -0.439 1.00 0.00 C ATOM 74 NZ LYS A 8 -6.769 -8.416 -0.908 1.00 0.00 N ATOM 0 HA LYS A 8 -1.646 -10.209 -0.783 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.335 -8.922 1.468 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.179 -7.515 0.435 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.764 -8.639 -1.198 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.014 -9.895 -0.001 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.339 -8.576 1.299 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.309 -7.172 1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.322 -6.564 0.020 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.245 -6.995 -1.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.313 -8.032 -1.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.262 -9.271 -1.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.417 -8.657 -0.132 1.00 0.00 H new ATOM 88 N ILE A 9 -1.546 -8.348 -2.571 1.00 0.00 N ATOM 89 CA ILE A 9 -1.201 -7.525 -3.723 1.00 0.00 C ATOM 90 C ILE A 9 -2.335 -6.567 -4.074 1.00 0.00 C ATOM 91 O ILE A 9 -3.459 -6.991 -4.337 1.00 0.00 O ATOM 92 CB ILE A 9 -0.875 -8.390 -4.955 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.113 -9.497 -4.582 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.313 -7.526 -6.075 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.455 -10.415 -5.734 1.00 0.00 C ATOM 0 H ILE A 9 -2.412 -8.877 -2.674 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.316 -6.951 -3.447 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.796 -8.855 -5.308 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.030 -9.043 -4.205 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.307 -10.089 -3.769 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.087 -8.151 -6.939 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.047 -6.771 -6.356 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.599 -7.036 -5.734 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.160 -11.175 -5.397 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.453 -10.897 -6.097 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.905 -9.835 -6.540 1.00 0.00 H new ATOM 107 N MET A 10 -2.029 -5.274 -4.077 1.00 0.00 N ATOM 108 CA MET A 10 -3.023 -4.256 -4.398 1.00 0.00 C ATOM 109 C MET A 10 -2.447 -3.219 -5.359 1.00 0.00 C ATOM 110 O MET A 10 -1.230 -3.071 -5.469 1.00 0.00 O ATOM 111 CB MET A 10 -3.512 -3.569 -3.122 1.00 0.00 C ATOM 112 CG MET A 10 -4.133 -4.525 -2.117 1.00 0.00 C ATOM 113 SD MET A 10 -5.933 -4.426 -2.084 1.00 0.00 S ATOM 114 CE MET A 10 -6.170 -2.809 -1.351 1.00 0.00 C ATOM 0 H MET A 10 -1.102 -4.906 -3.861 1.00 0.00 H new ATOM 0 HA MET A 10 -3.867 -4.747 -4.883 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.674 -3.055 -2.652 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.245 -2.807 -3.387 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.834 -5.545 -2.359 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.743 -4.305 -1.123 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.836 -2.893 -0.492 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.208 -2.412 -1.027 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.610 -2.137 -2.087 1.00 0.00 H new ATOM 124 N ILE A 11 -3.330 -2.507 -6.051 1.00 0.00 N ATOM 125 CA ILE A 11 -2.909 -1.485 -7.001 1.00 0.00 C ATOM 126 C ILE A 11 -3.458 -0.115 -6.614 1.00 0.00 C ATOM 127 O ILE A 11 -4.599 0.004 -6.170 1.00 0.00 O ATOM 128 CB ILE A 11 -3.366 -1.823 -8.432 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.609 -3.045 -8.956 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.157 -0.629 -9.351 1.00 0.00 C ATOM 131 CD1 ILE A 11 -3.189 -3.613 -10.233 1.00 0.00 C ATOM 0 H ILE A 11 -4.341 -2.619 -5.972 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.820 -1.459 -6.973 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.430 -2.059 -8.412 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.568 -2.771 -9.130 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.611 -3.820 -8.189 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.485 -0.884 -10.359 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.736 0.218 -8.984 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.100 -0.365 -9.369 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.603 -4.477 -10.546 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.221 -3.919 -10.060 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.162 -2.853 -11.014 1.00 0.00 H new ATOM 143 N ALA A 12 -2.638 0.916 -6.789 1.00 0.00 N ATOM 144 CA ALA A 12 -3.042 2.277 -6.462 1.00 0.00 C ATOM 145 C ALA A 12 -4.027 2.820 -7.493 1.00 0.00 C ATOM 146 O ALA A 12 -3.635 3.225 -8.586 1.00 0.00 O ATOM 147 CB ALA A 12 -1.823 3.182 -6.368 1.00 0.00 C ATOM 0 H ALA A 12 -1.690 0.834 -7.156 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.542 2.258 -5.494 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.140 4.196 -6.123 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.155 2.813 -5.590 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.299 3.187 -7.324 1.00 0.00 H new ATOM 153 N ALA A 13 -5.307 2.822 -7.137 1.00 0.00 N ATOM 154 CA ALA A 13 -6.348 3.316 -8.030 1.00 0.00 C ATOM 155 C ALA A 13 -6.108 4.776 -8.398 1.00 0.00 C ATOM 156 O ALA A 13 -6.616 5.263 -9.409 1.00 0.00 O ATOM 157 CB ALA A 13 -7.717 3.149 -7.389 1.00 0.00 C ATOM 0 H ALA A 13 -5.648 2.487 -6.236 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.315 2.727 -8.947 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.484 3.522 -8.067 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.896 2.094 -7.184 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.753 3.711 -6.456 1.00 0.00 H new ATOM 163 N LEU A 14 -5.334 5.470 -7.572 1.00 0.00 N ATOM 164 CA LEU A 14 -5.027 6.876 -7.810 1.00 0.00 C ATOM 165 C LEU A 14 -3.568 7.178 -7.484 1.00 0.00 C ATOM 166 O LEU A 14 -2.899 6.398 -6.807 1.00 0.00 O ATOM 167 CB LEU A 14 -5.944 7.768 -6.972 1.00 0.00 C ATOM 168 CG LEU A 14 -7.446 7.581 -7.191 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.190 7.632 -5.865 1.00 0.00 C ATOM 170 CD2 LEU A 14 -7.981 8.637 -8.146 1.00 0.00 C ATOM 0 H LEU A 14 -4.907 5.082 -6.731 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.194 7.085 -8.867 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.726 7.591 -5.919 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.694 8.808 -7.179 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.609 6.600 -7.637 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.257 7.497 -6.041 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.827 6.838 -5.213 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.020 8.598 -5.389 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.051 8.489 -8.290 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.805 9.628 -7.728 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.470 8.552 -9.105 1.00 0.00 H new ATOM 182 N ASP A 15 -3.082 8.316 -7.969 1.00 0.00 N ATOM 183 CA ASP A 15 -1.703 8.723 -7.726 1.00 0.00 C ATOM 184 C ASP A 15 -1.572 9.417 -6.374 1.00 0.00 C ATOM 185 O ASP A 15 -1.967 10.572 -6.216 1.00 0.00 O ATOM 186 CB ASP A 15 -1.221 9.654 -8.840 1.00 0.00 C ATOM 187 CG ASP A 15 -2.103 10.877 -8.995 1.00 0.00 C ATOM 188 OD1 ASP A 15 -3.195 10.750 -9.588 1.00 0.00 O ATOM 189 OD2 ASP A 15 -1.702 11.961 -8.523 1.00 0.00 O ATOM 0 H ASP A 15 -3.623 8.972 -8.532 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.081 7.828 -7.716 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.200 9.971 -8.628 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.196 9.106 -9.782 1.00 0.00 H new ATOM 194 N TYR A 16 -1.015 8.704 -5.401 1.00 0.00 N ATOM 195 CA TYR A 16 -0.834 9.249 -4.061 1.00 0.00 C ATOM 196 C TYR A 16 0.564 9.837 -3.896 1.00 0.00 C ATOM 197 O TYR A 16 1.565 9.128 -4.000 1.00 0.00 O ATOM 198 CB TYR A 16 -1.069 8.163 -3.010 1.00 0.00 C ATOM 199 CG TYR A 16 -1.095 8.688 -1.592 1.00 0.00 C ATOM 200 CD1 TYR A 16 -1.769 9.861 -1.277 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.443 8.012 -0.568 1.00 0.00 C ATOM 202 CE1 TYR A 16 -1.794 10.345 0.016 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.465 8.487 0.729 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.141 9.655 1.016 1.00 0.00 C ATOM 205 OH TYR A 16 -1.163 10.133 2.306 1.00 0.00 O ATOM 0 H TYR A 16 -0.681 7.747 -5.516 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.563 10.047 -3.920 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.015 7.664 -3.221 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.285 7.411 -3.096 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.282 10.404 -2.057 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.090 7.099 -0.790 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.322 11.259 0.243 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.044 7.947 1.514 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.754 9.573 2.852 1.00 0.00 H new ATOM 215 N ASP A 17 0.624 11.139 -3.639 1.00 0.00 N ATOM 216 CA ASP A 17 1.898 11.825 -3.458 1.00 0.00 C ATOM 217 C ASP A 17 1.993 12.436 -2.063 1.00 0.00 C ATOM 218 O ASP A 17 1.888 13.649 -1.882 1.00 0.00 O ATOM 219 CB ASP A 17 2.071 12.914 -4.518 1.00 0.00 C ATOM 220 CG ASP A 17 3.527 13.259 -4.761 1.00 0.00 C ATOM 221 OD1 ASP A 17 4.337 12.325 -4.938 1.00 0.00 O ATOM 222 OD2 ASP A 17 3.856 14.464 -4.775 1.00 0.00 O ATOM 0 H ASP A 17 -0.195 11.741 -3.551 1.00 0.00 H new ATOM 0 HA ASP A 17 2.696 11.091 -3.569 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.618 12.583 -5.453 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.536 13.810 -4.205 1.00 0.00 H new ATOM 227 N PRO A 18 2.194 11.577 -1.053 1.00 0.00 N ATOM 228 CA PRO A 18 2.307 12.010 0.343 1.00 0.00 C ATOM 229 C PRO A 18 3.596 12.778 0.610 1.00 0.00 C ATOM 230 O PRO A 18 3.774 13.360 1.679 1.00 0.00 O ATOM 231 CB PRO A 18 2.297 10.693 1.124 1.00 0.00 C ATOM 232 CG PRO A 18 2.806 9.678 0.161 1.00 0.00 C ATOM 233 CD PRO A 18 2.328 10.118 -1.196 1.00 0.00 C ATOM 0 HA PRO A 18 1.506 12.694 0.623 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.931 10.752 2.009 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.293 10.444 1.468 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.894 9.622 0.192 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.428 8.685 0.405 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.040 9.854 -1.978 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.379 9.651 -1.459 1.00 0.00 H new ATOM 368 N ARG A 30 4.737 8.303 4.470 1.00 0.00 N ATOM 369 CA ARG A 30 4.004 7.296 3.712 1.00 0.00 C ATOM 370 C ARG A 30 4.700 7.000 2.387 1.00 0.00 C ATOM 371 O ARG A 30 5.668 7.667 2.019 1.00 0.00 O ATOM 372 CB ARG A 30 2.571 7.764 3.455 1.00 0.00 C ATOM 373 CG ARG A 30 1.743 7.917 4.720 1.00 0.00 C ATOM 374 CD ARG A 30 0.697 9.011 4.573 1.00 0.00 C ATOM 375 NE ARG A 30 1.302 10.319 4.340 1.00 0.00 N ATOM 376 CZ ARG A 30 1.974 10.994 5.267 1.00 0.00 C ATOM 377 NH1 ARG A 30 2.126 10.485 6.482 1.00 0.00 N ATOM 378 NH2 ARG A 30 2.496 12.179 4.979 1.00 0.00 N ATOM 0 HA ARG A 30 3.979 6.380 4.302 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.599 8.720 2.931 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.079 7.052 2.793 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.252 6.972 4.951 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.399 8.149 5.559 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.031 8.767 3.745 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.084 9.050 5.474 1.00 0.00 H new ATOM 0 HE ARG A 30 1.204 10.738 3.415 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.727 9.574 6.707 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.642 11.005 7.192 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.382 12.573 4.045 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.011 12.696 5.691 1.00 0.00 H new ATOM 392 N LEU A 31 4.201 5.995 1.675 1.00 0.00 N ATOM 393 CA LEU A 31 4.775 5.610 0.390 1.00 0.00 C ATOM 394 C LEU A 31 3.976 6.207 -0.764 1.00 0.00 C ATOM 395 O LEU A 31 2.752 6.092 -0.810 1.00 0.00 O ATOM 396 CB LEU A 31 4.813 4.086 0.263 1.00 0.00 C ATOM 397 CG LEU A 31 5.873 3.369 1.100 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.656 1.864 1.061 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.269 3.721 0.607 1.00 0.00 C ATOM 0 H LEU A 31 3.401 5.433 1.965 1.00 0.00 H new ATOM 0 HA LEU A 31 5.792 5.999 0.343 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.834 3.694 0.539 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.974 3.833 -0.785 1.00 0.00 H new ATOM 0 HG LEU A 31 5.779 3.702 2.134 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.420 1.371 1.662 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.670 1.628 1.462 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.722 1.513 0.031 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.011 3.202 1.214 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.375 3.416 -0.434 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.423 4.797 0.688 1.00 0.00 H new ATOM 411 N ALA A 32 4.679 6.844 -1.695 1.00 0.00 N ATOM 412 CA ALA A 32 4.037 7.456 -2.851 1.00 0.00 C ATOM 413 C ALA A 32 3.657 6.405 -3.889 1.00 0.00 C ATOM 414 O ALA A 32 4.513 5.673 -4.388 1.00 0.00 O ATOM 415 CB ALA A 32 4.950 8.505 -3.469 1.00 0.00 C ATOM 0 H ALA A 32 5.693 6.949 -1.671 1.00 0.00 H new ATOM 0 HA ALA A 32 3.122 7.941 -2.512 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.457 8.954 -4.332 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.167 9.278 -2.732 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.881 8.035 -3.787 1.00 0.00 H new ATOM 421 N LEU A 33 2.370 6.335 -4.209 1.00 0.00 N ATOM 422 CA LEU A 33 1.876 5.372 -5.188 1.00 0.00 C ATOM 423 C LEU A 33 1.403 6.077 -6.455 1.00 0.00 C ATOM 424 O LEU A 33 1.091 7.268 -6.435 1.00 0.00 O ATOM 425 CB LEU A 33 0.733 4.550 -4.591 1.00 0.00 C ATOM 426 CG LEU A 33 0.965 4.000 -3.183 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.284 3.300 -2.671 1.00 0.00 C ATOM 428 CD2 LEU A 33 2.154 3.050 -3.170 1.00 0.00 C ATOM 0 H LEU A 33 1.649 6.933 -3.805 1.00 0.00 H new ATOM 0 HA LEU A 33 2.697 4.705 -5.451 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.163 5.170 -4.574 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.528 3.712 -5.257 1.00 0.00 H new ATOM 0 HG LEU A 33 1.186 4.836 -2.519 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.100 2.915 -1.668 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.112 4.008 -2.642 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.537 2.474 -3.336 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.304 2.669 -2.160 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.962 2.218 -3.847 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.049 3.582 -3.493 1.00 0.00 H new ATOM 440 N ARG A 34 1.351 5.334 -7.555 1.00 0.00 N ATOM 441 CA ARG A 34 0.915 5.887 -8.832 1.00 0.00 C ATOM 442 C ARG A 34 -0.216 5.054 -9.428 1.00 0.00 C ATOM 443 O ARG A 34 -0.342 3.864 -9.139 1.00 0.00 O ATOM 444 CB ARG A 34 2.088 5.951 -9.812 1.00 0.00 C ATOM 445 CG ARG A 34 1.765 6.687 -11.101 1.00 0.00 C ATOM 446 CD ARG A 34 1.355 8.127 -10.834 1.00 0.00 C ATOM 447 NE ARG A 34 1.081 8.857 -12.068 1.00 0.00 N ATOM 448 CZ ARG A 34 2.031 9.332 -12.867 1.00 0.00 C ATOM 449 NH1 ARG A 34 3.309 9.155 -12.561 1.00 0.00 N ATOM 450 NH2 ARG A 34 1.703 9.986 -13.973 1.00 0.00 N ATOM 0 H ARG A 34 1.605 4.347 -7.588 1.00 0.00 H new ATOM 0 HA ARG A 34 0.544 6.896 -8.654 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.931 6.441 -9.325 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.405 4.936 -10.053 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.635 6.671 -11.758 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.961 6.170 -11.625 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.468 8.140 -10.201 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.147 8.633 -10.282 1.00 0.00 H new ATOM 0 HE ARG A 34 0.108 9.011 -12.331 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.565 8.653 -11.711 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.036 9.521 -13.176 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.721 10.125 -14.211 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.433 10.350 -14.586 1.00 0.00 H new ATOM 464 N ALA A 35 -1.035 5.687 -10.261 1.00 0.00 N ATOM 465 CA ALA A 35 -2.153 5.004 -10.899 1.00 0.00 C ATOM 466 C ALA A 35 -1.687 3.747 -11.625 1.00 0.00 C ATOM 467 O ALA A 35 -1.137 3.821 -12.724 1.00 0.00 O ATOM 468 CB ALA A 35 -2.863 5.942 -11.865 1.00 0.00 C ATOM 0 H ALA A 35 -0.945 6.672 -10.510 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.854 4.703 -10.121 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.696 5.419 -12.334 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.239 6.808 -11.321 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.163 6.272 -12.633 1.00 0.00 H new ATOM 474 N GLY A 36 -1.909 2.593 -11.004 1.00 0.00 N ATOM 475 CA GLY A 36 -1.504 1.336 -11.607 1.00 0.00 C ATOM 476 C GLY A 36 -0.218 0.797 -11.014 1.00 0.00 C ATOM 477 O GLY A 36 0.517 0.061 -11.673 1.00 0.00 O ATOM 0 H GLY A 36 -2.362 2.506 -10.094 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.298 0.601 -11.475 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.375 1.476 -12.680 1.00 0.00 H new ATOM 481 N ASP A 37 0.057 1.164 -9.767 1.00 0.00 N ATOM 482 CA ASP A 37 1.264 0.713 -9.085 1.00 0.00 C ATOM 483 C ASP A 37 0.968 -0.490 -8.195 1.00 0.00 C ATOM 484 O ASP A 37 0.394 -0.349 -7.114 1.00 0.00 O ATOM 485 CB ASP A 37 1.858 1.848 -8.250 1.00 0.00 C ATOM 486 CG ASP A 37 2.841 2.693 -9.036 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.913 2.524 -10.272 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.539 3.522 -8.416 1.00 0.00 O ATOM 0 H ASP A 37 -0.540 1.773 -9.208 1.00 0.00 H new ATOM 0 HA ASP A 37 1.989 0.412 -9.842 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.053 2.483 -7.880 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.360 1.429 -7.378 1.00 0.00 H new ATOM 493 N VAL A 38 1.362 -1.672 -8.656 1.00 0.00 N ATOM 494 CA VAL A 38 1.139 -2.900 -7.901 1.00 0.00 C ATOM 495 C VAL A 38 2.050 -2.968 -6.681 1.00 0.00 C ATOM 496 O VAL A 38 3.235 -3.282 -6.794 1.00 0.00 O ATOM 497 CB VAL A 38 1.375 -4.146 -8.775 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.180 -5.415 -7.959 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.452 -4.132 -9.984 1.00 0.00 C ATOM 0 H VAL A 38 1.837 -1.806 -9.549 1.00 0.00 H new ATOM 0 HA VAL A 38 0.099 -2.886 -7.574 1.00 0.00 H new ATOM 0 HB VAL A 38 2.404 -4.128 -9.133 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.351 -6.285 -8.593 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.887 -5.426 -7.129 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.162 -5.444 -7.569 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.633 -5.020 -10.590 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.585 -4.126 -9.650 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.646 -3.240 -10.580 1.00 0.00 H new ATOM 509 N VAL A 39 1.488 -2.673 -5.513 1.00 0.00 N ATOM 510 CA VAL A 39 2.249 -2.702 -4.269 1.00 0.00 C ATOM 511 C VAL A 39 1.856 -3.900 -3.412 1.00 0.00 C ATOM 512 O VAL A 39 0.701 -4.325 -3.414 1.00 0.00 O ATOM 513 CB VAL A 39 2.042 -1.412 -3.454 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.574 -1.234 -3.099 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.904 -1.430 -2.200 1.00 0.00 C ATOM 0 H VAL A 39 0.508 -2.411 -5.402 1.00 0.00 H new ATOM 0 HA VAL A 39 3.301 -2.785 -4.543 1.00 0.00 H new ATOM 0 HB VAL A 39 2.348 -0.563 -4.066 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.447 -0.317 -2.523 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.017 -1.173 -4.013 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.237 -2.084 -2.506 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.745 -0.511 -1.636 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.631 -2.286 -1.583 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.954 -1.506 -2.482 1.00 0.00 H new ATOM 525 N MET A 40 2.825 -4.441 -2.681 1.00 0.00 N ATOM 526 CA MET A 40 2.580 -5.590 -1.817 1.00 0.00 C ATOM 527 C MET A 40 2.463 -5.159 -0.359 1.00 0.00 C ATOM 528 O MET A 40 3.370 -4.531 0.188 1.00 0.00 O ATOM 529 CB MET A 40 3.703 -6.618 -1.969 1.00 0.00 C ATOM 530 CG MET A 40 3.600 -7.778 -0.992 1.00 0.00 C ATOM 531 SD MET A 40 4.248 -9.318 -1.672 1.00 0.00 S ATOM 532 CE MET A 40 2.731 -10.143 -2.146 1.00 0.00 C ATOM 0 H MET A 40 3.787 -4.102 -2.670 1.00 0.00 H new ATOM 0 HA MET A 40 1.637 -6.046 -2.119 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.692 -7.008 -2.987 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.662 -6.120 -1.829 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.144 -7.530 -0.081 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.556 -7.920 -0.711 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.510 -10.937 -1.433 1.00 0.00 H new ATOM 0 HE2 MET A 40 1.912 -9.423 -2.153 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.846 -10.571 -3.142 1.00 0.00 H new ATOM 542 N VAL A 41 1.340 -5.499 0.266 1.00 0.00 N ATOM 543 CA VAL A 41 1.106 -5.148 1.662 1.00 0.00 C ATOM 544 C VAL A 41 1.081 -6.391 2.545 1.00 0.00 C ATOM 545 O VAL A 41 0.989 -7.515 2.050 1.00 0.00 O ATOM 546 CB VAL A 41 -0.221 -4.384 1.832 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.208 -3.101 1.016 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.397 -5.265 1.437 1.00 0.00 C ATOM 0 H VAL A 41 0.578 -6.017 -0.172 1.00 0.00 H new ATOM 0 HA VAL A 41 1.930 -4.505 1.970 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.333 -4.116 2.883 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.154 -2.576 1.149 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.611 -2.465 1.351 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.072 -3.342 -0.038 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.326 -4.710 1.563 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.293 -5.565 0.394 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.416 -6.152 2.070 1.00 0.00 H new ATOM 558 N TYR A 42 1.165 -6.181 3.854 1.00 0.00 N ATOM 559 CA TYR A 42 1.155 -7.284 4.807 1.00 0.00 C ATOM 560 C TYR A 42 0.304 -6.943 6.026 1.00 0.00 C ATOM 561 O TYR A 42 0.226 -5.787 6.439 1.00 0.00 O ATOM 562 CB TYR A 42 2.581 -7.621 5.245 1.00 0.00 C ATOM 563 CG TYR A 42 3.493 -7.998 4.099 1.00 0.00 C ATOM 564 CD1 TYR A 42 4.233 -7.033 3.427 1.00 0.00 C ATOM 565 CD2 TYR A 42 3.616 -9.321 3.690 1.00 0.00 C ATOM 566 CE1 TYR A 42 5.067 -7.374 2.379 1.00 0.00 C ATOM 567 CE2 TYR A 42 4.449 -9.670 2.644 1.00 0.00 C ATOM 568 CZ TYR A 42 5.171 -8.693 1.992 1.00 0.00 C ATOM 569 OH TYR A 42 6.002 -9.037 0.950 1.00 0.00 O ATOM 0 H TYR A 42 1.241 -5.257 4.279 1.00 0.00 H new ATOM 0 HA TYR A 42 0.719 -8.153 4.313 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.004 -6.763 5.768 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.548 -8.445 5.958 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.155 -5.999 3.729 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.051 -10.089 4.198 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.634 -6.611 1.866 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.534 -10.703 2.339 1.00 0.00 H new ATOM 0 HH TYR A 42 5.468 -9.192 0.143 1.00 0.00 H new ATOM 579 N GLY A 43 -0.334 -7.961 6.598 1.00 0.00 N ATOM 580 CA GLY A 43 -1.171 -7.750 7.765 1.00 0.00 C ATOM 581 C GLY A 43 -2.271 -6.737 7.514 1.00 0.00 C ATOM 582 O GLY A 43 -2.363 -6.143 6.439 1.00 0.00 O ATOM 0 H GLY A 43 -0.286 -8.927 6.274 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.616 -8.698 8.065 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.552 -7.411 8.596 1.00 0.00 H new ATOM 586 N PRO A 44 -3.131 -6.530 8.522 1.00 0.00 N ATOM 587 CA PRO A 44 -4.246 -5.584 8.428 1.00 0.00 C ATOM 588 C PRO A 44 -3.776 -4.134 8.403 1.00 0.00 C ATOM 589 O PRO A 44 -2.581 -3.861 8.292 1.00 0.00 O ATOM 590 CB PRO A 44 -5.054 -5.861 9.699 1.00 0.00 C ATOM 591 CG PRO A 44 -4.066 -6.428 10.659 1.00 0.00 C ATOM 592 CD PRO A 44 -3.081 -7.204 9.830 1.00 0.00 C ATOM 0 HA PRO A 44 -4.814 -5.715 7.507 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.505 -4.948 10.088 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.867 -6.562 9.507 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.567 -5.637 11.218 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.556 -7.073 11.388 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -2.080 -7.172 10.261 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.361 -8.255 9.752 1.00 0.00 H new ATOM 600 N MET A 45 -4.723 -3.207 8.505 1.00 0.00 N ATOM 601 CA MET A 45 -4.403 -1.784 8.495 1.00 0.00 C ATOM 602 C MET A 45 -4.448 -1.207 9.907 1.00 0.00 C ATOM 603 O MET A 45 -4.873 -1.877 10.848 1.00 0.00 O ATOM 604 CB MET A 45 -5.378 -1.027 7.592 1.00 0.00 C ATOM 605 CG MET A 45 -6.821 -1.089 8.067 1.00 0.00 C ATOM 606 SD MET A 45 -7.777 -2.363 7.221 1.00 0.00 S ATOM 607 CE MET A 45 -8.290 -1.480 5.750 1.00 0.00 C ATOM 0 H MET A 45 -5.717 -3.415 8.595 1.00 0.00 H new ATOM 0 HA MET A 45 -3.392 -1.667 8.105 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.069 0.016 7.532 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.318 -1.436 6.583 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.838 -1.280 9.140 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.294 -0.120 7.908 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.922 -2.126 5.140 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.850 -0.590 6.037 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.411 -1.186 5.177 1.00 0.00 H new ATOM 617 N ASP A 46 -4.006 0.038 10.046 1.00 0.00 N ATOM 618 CA ASP A 46 -3.996 0.705 11.343 1.00 0.00 C ATOM 619 C ASP A 46 -5.368 1.288 11.664 1.00 0.00 C ATOM 620 O ASP A 46 -6.346 1.023 10.965 1.00 0.00 O ATOM 621 CB ASP A 46 -2.940 1.811 11.363 1.00 0.00 C ATOM 622 CG ASP A 46 -2.127 1.812 12.642 1.00 0.00 C ATOM 623 OD1 ASP A 46 -1.200 0.982 12.757 1.00 0.00 O ATOM 624 OD2 ASP A 46 -2.415 2.643 13.528 1.00 0.00 O ATOM 0 H ASP A 46 -3.650 0.606 9.277 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.749 -0.036 12.104 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.272 1.686 10.511 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.429 2.778 11.246 1.00 0.00 H new ATOM 629 N ASP A 47 -5.433 2.082 12.728 1.00 0.00 N ATOM 630 CA ASP A 47 -6.686 2.703 13.142 1.00 0.00 C ATOM 631 C ASP A 47 -7.121 3.770 12.142 1.00 0.00 C ATOM 632 O ASP A 47 -8.313 4.018 11.966 1.00 0.00 O ATOM 633 CB ASP A 47 -6.537 3.321 14.533 1.00 0.00 C ATOM 634 CG ASP A 47 -6.013 2.331 15.554 1.00 0.00 C ATOM 635 OD1 ASP A 47 -6.255 1.118 15.382 1.00 0.00 O ATOM 636 OD2 ASP A 47 -5.362 2.768 16.526 1.00 0.00 O ATOM 0 H ASP A 47 -4.633 2.310 13.319 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.453 1.929 13.176 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.860 4.174 14.478 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.503 3.702 14.863 1.00 0.00 H new ATOM 641 N GLN A 48 -6.146 4.397 11.491 1.00 0.00 N ATOM 642 CA GLN A 48 -6.429 5.437 10.510 1.00 0.00 C ATOM 643 C GLN A 48 -6.878 4.829 9.186 1.00 0.00 C ATOM 644 O GLN A 48 -7.615 5.453 8.423 1.00 0.00 O ATOM 645 CB GLN A 48 -5.193 6.311 10.291 1.00 0.00 C ATOM 646 CG GLN A 48 -5.076 7.460 11.280 1.00 0.00 C ATOM 647 CD GLN A 48 -6.264 8.400 11.224 1.00 0.00 C ATOM 648 OE1 GLN A 48 -6.421 9.165 10.272 1.00 0.00 O ATOM 649 NE2 GLN A 48 -7.108 8.350 12.248 1.00 0.00 N ATOM 0 H GLN A 48 -5.154 4.203 11.626 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.239 6.056 10.897 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.301 5.689 10.363 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -5.219 6.715 9.279 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.983 7.058 12.289 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -4.164 8.020 11.074 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.940 7.701 13.016 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.925 8.961 12.266 1.00 0.00 H new ATOM 658 N GLY A 49 -6.428 3.607 8.918 1.00 0.00 N ATOM 659 CA GLY A 49 -6.793 2.936 7.685 1.00 0.00 C ATOM 660 C GLY A 49 -5.644 2.868 6.699 1.00 0.00 C ATOM 661 O GLY A 49 -5.822 3.122 5.508 1.00 0.00 O ATOM 0 H GLY A 49 -5.817 3.070 9.533 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.133 1.926 7.912 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.632 3.459 7.225 1.00 0.00 H new ATOM 665 N PHE A 50 -4.460 2.525 7.196 1.00 0.00 N ATOM 666 CA PHE A 50 -3.275 2.428 6.351 1.00 0.00 C ATOM 667 C PHE A 50 -2.672 1.028 6.420 1.00 0.00 C ATOM 668 O PHE A 50 -2.633 0.409 7.483 1.00 0.00 O ATOM 669 CB PHE A 50 -2.234 3.466 6.774 1.00 0.00 C ATOM 670 CG PHE A 50 -2.503 4.840 6.232 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.435 5.668 6.837 1.00 0.00 C ATOM 672 CD2 PHE A 50 -1.825 5.305 5.117 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.685 6.933 6.341 1.00 0.00 C ATOM 674 CE2 PHE A 50 -2.070 6.570 4.617 1.00 0.00 C ATOM 675 CZ PHE A 50 -3.002 7.385 5.229 1.00 0.00 C ATOM 0 H PHE A 50 -4.296 2.310 8.179 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.576 2.625 5.322 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.202 3.513 7.862 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.250 3.139 6.440 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.972 5.320 7.707 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.096 4.672 4.633 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.414 7.568 6.822 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.533 6.921 3.748 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.196 8.373 4.839 1.00 0.00 H new ATOM 685 N TYR A 51 -2.203 0.535 5.279 1.00 0.00 N ATOM 686 CA TYR A 51 -1.604 -0.792 5.208 1.00 0.00 C ATOM 687 C TYR A 51 -0.081 -0.705 5.231 1.00 0.00 C ATOM 688 O TYR A 51 0.495 0.359 5.002 1.00 0.00 O ATOM 689 CB TYR A 51 -2.065 -1.516 3.942 1.00 0.00 C ATOM 690 CG TYR A 51 -3.412 -2.189 4.086 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.668 -3.054 5.143 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.426 -1.962 3.165 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.896 -3.672 5.278 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.658 -2.575 3.293 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.888 -3.429 4.351 1.00 0.00 C ATOM 696 OH TYR A 51 -7.113 -4.042 4.481 1.00 0.00 O ATOM 0 H TYR A 51 -2.226 1.035 4.390 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.931 -1.357 6.081 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.112 -0.801 3.121 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.321 -2.265 3.670 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.894 -3.246 5.871 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.249 -1.295 2.334 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.078 -4.342 6.105 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.436 -2.386 2.568 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.373 -4.057 5.426 1.00 0.00 H new ATOM 706 N TYR A 52 0.565 -1.831 5.509 1.00 0.00 N ATOM 707 CA TYR A 52 2.021 -1.884 5.564 1.00 0.00 C ATOM 708 C TYR A 52 2.587 -2.610 4.348 1.00 0.00 C ATOM 709 O TYR A 52 2.602 -3.839 4.296 1.00 0.00 O ATOM 710 CB TYR A 52 2.479 -2.580 6.847 1.00 0.00 C ATOM 711 CG TYR A 52 3.980 -2.576 7.035 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.686 -1.383 7.120 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.690 -3.767 7.129 1.00 0.00 C ATOM 714 CE1 TYR A 52 6.057 -1.375 7.292 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.061 -3.768 7.301 1.00 0.00 C ATOM 716 CZ TYR A 52 6.740 -2.570 7.382 1.00 0.00 C ATOM 717 OH TYR A 52 8.105 -2.567 7.554 1.00 0.00 O ATOM 0 H TYR A 52 0.103 -2.720 5.700 1.00 0.00 H new ATOM 0 HA TYR A 52 2.396 -0.861 5.560 1.00 0.00 H new ATOM 0 HB2 TYR A 52 2.013 -2.091 7.702 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.125 -3.611 6.837 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.154 -0.446 7.050 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.162 -4.707 7.067 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.591 -0.438 7.356 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.598 -4.702 7.372 1.00 0.00 H new ATOM 0 HH TYR A 52 8.431 -3.490 7.599 1.00 0.00 H new ATOM 727 N GLY A 53 3.052 -1.840 3.370 1.00 0.00 N ATOM 728 CA GLY A 53 3.613 -2.426 2.166 1.00 0.00 C ATOM 729 C GLY A 53 4.843 -1.685 1.680 1.00 0.00 C ATOM 730 O GLY A 53 5.313 -0.755 2.333 1.00 0.00 O ATOM 0 H GLY A 53 3.051 -0.820 3.389 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.872 -3.467 2.359 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.858 -2.426 1.380 1.00 0.00 H new ATOM 734 N GLU A 54 5.365 -2.100 0.530 1.00 0.00 N ATOM 735 CA GLU A 54 6.550 -1.470 -0.042 1.00 0.00 C ATOM 736 C GLU A 54 6.492 -1.487 -1.567 1.00 0.00 C ATOM 737 O GLU A 54 6.144 -2.499 -2.176 1.00 0.00 O ATOM 738 CB GLU A 54 7.816 -2.182 0.439 1.00 0.00 C ATOM 739 CG GLU A 54 8.072 -3.507 -0.259 1.00 0.00 C ATOM 740 CD GLU A 54 9.324 -4.199 0.244 1.00 0.00 C ATOM 741 OE1 GLU A 54 10.427 -3.843 -0.221 1.00 0.00 O ATOM 742 OE2 GLU A 54 9.200 -5.097 1.103 1.00 0.00 O ATOM 0 H GLU A 54 4.987 -2.869 -0.024 1.00 0.00 H new ATOM 0 HA GLU A 54 6.576 -0.433 0.292 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.673 -1.527 0.282 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.740 -2.355 1.512 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.214 -4.163 -0.111 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.162 -3.337 -1.332 1.00 0.00 H new ATOM 749 N LEU A 55 6.835 -0.358 -2.178 1.00 0.00 N ATOM 750 CA LEU A 55 6.823 -0.241 -3.632 1.00 0.00 C ATOM 751 C LEU A 55 8.108 0.406 -4.137 1.00 0.00 C ATOM 752 O LEU A 55 8.353 1.589 -3.906 1.00 0.00 O ATOM 753 CB LEU A 55 5.614 0.578 -4.087 1.00 0.00 C ATOM 754 CG LEU A 55 5.477 0.792 -5.595 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.625 -0.305 -6.215 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.882 2.161 -5.887 1.00 0.00 C ATOM 0 H LEU A 55 7.125 0.489 -1.689 1.00 0.00 H new ATOM 0 HA LEU A 55 6.754 -1.244 -4.052 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.711 0.086 -3.727 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.659 1.554 -3.604 1.00 0.00 H new ATOM 0 HG LEU A 55 6.471 0.747 -6.041 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.539 -0.136 -7.288 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.092 -1.273 -6.037 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.632 -0.293 -5.765 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.792 2.296 -6.965 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.896 2.235 -5.428 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.531 2.935 -5.477 1.00 0.00 H new ATOM 768 N GLY A 56 8.927 -0.379 -4.831 1.00 0.00 N ATOM 769 CA GLY A 56 10.177 0.135 -5.360 1.00 0.00 C ATOM 770 C GLY A 56 11.320 0.009 -4.373 1.00 0.00 C ATOM 771 O GLY A 56 12.300 0.748 -4.450 1.00 0.00 O ATOM 0 H GLY A 56 8.747 -1.362 -5.036 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.429 -0.403 -6.274 1.00 0.00 H new ATOM 0 HA3 GLY A 56 10.049 1.183 -5.631 1.00 0.00 H new ATOM 775 N GLY A 57 11.194 -0.930 -3.440 1.00 0.00 N ATOM 776 CA GLY A 57 12.231 -1.132 -2.445 1.00 0.00 C ATOM 777 C GLY A 57 12.124 -0.158 -1.289 1.00 0.00 C ATOM 778 O GLY A 57 13.091 0.061 -0.560 1.00 0.00 O ATOM 0 H GLY A 57 10.392 -1.555 -3.356 1.00 0.00 H new ATOM 0 HA2 GLY A 57 12.171 -2.151 -2.064 1.00 0.00 H new ATOM 0 HA3 GLY A 57 13.208 -1.025 -2.916 1.00 0.00 H new ATOM 782 N HIS A 58 10.943 0.431 -1.122 1.00 0.00 N ATOM 783 CA HIS A 58 10.713 1.389 -0.046 1.00 0.00 C ATOM 784 C HIS A 58 9.486 1.001 0.773 1.00 0.00 C ATOM 785 O HIS A 58 8.364 0.999 0.266 1.00 0.00 O ATOM 786 CB HIS A 58 10.535 2.796 -0.617 1.00 0.00 C ATOM 787 CG HIS A 58 11.803 3.391 -1.148 1.00 0.00 C ATOM 788 ND1 HIS A 58 12.780 3.927 -0.336 1.00 0.00 N ATOM 789 CD2 HIS A 58 12.251 3.532 -2.418 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.774 4.374 -1.084 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.478 4.146 -2.350 1.00 0.00 N ATOM 0 H HIS A 58 10.132 0.262 -1.717 1.00 0.00 H new ATOM 0 HA HIS A 58 11.584 1.378 0.609 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.795 2.764 -1.417 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.135 3.447 0.161 1.00 0.00 H new ATOM 0 HD2 HIS A 58 11.739 3.220 -3.316 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.675 4.846 -0.721 1.00 0.00 H new ATOM 0 HE2 HIS A 58 14.065 4.387 -3.149 1.00 0.00 H new ATOM 799 N ARG A 59 9.707 0.671 2.042 1.00 0.00 N ATOM 800 CA ARG A 59 8.620 0.280 2.930 1.00 0.00 C ATOM 801 C ARG A 59 7.969 1.505 3.566 1.00 0.00 C ATOM 802 O ARG A 59 8.581 2.568 3.658 1.00 0.00 O ATOM 803 CB ARG A 59 9.137 -0.660 4.021 1.00 0.00 C ATOM 804 CG ARG A 59 9.310 -2.096 3.556 1.00 0.00 C ATOM 805 CD ARG A 59 10.308 -2.847 4.424 1.00 0.00 C ATOM 806 NE ARG A 59 11.672 -2.732 3.916 1.00 0.00 N ATOM 807 CZ ARG A 59 12.750 -3.046 4.625 1.00 0.00 C ATOM 808 NH1 ARG A 59 12.623 -3.492 5.867 1.00 0.00 N ATOM 809 NH2 ARG A 59 13.958 -2.914 4.093 1.00 0.00 N ATOM 0 H ARG A 59 10.629 0.667 2.477 1.00 0.00 H new ATOM 0 HA ARG A 59 7.869 -0.241 2.336 1.00 0.00 H new ATOM 0 HB2 ARG A 59 10.094 -0.287 4.386 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.445 -0.641 4.863 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.347 -2.606 3.582 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.648 -2.106 2.520 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.267 -2.459 5.442 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.027 -3.899 4.472 1.00 0.00 H new ATOM 0 HE ARG A 59 11.804 -2.392 2.964 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.696 -3.595 6.280 1.00 0.00 H new ATOM 0 HH12 ARG A 59 13.452 -3.733 6.410 1.00 0.00 H new ATOM 0 HH21 ARG A 59 14.060 -2.571 3.138 1.00 0.00 H new ATOM 0 HH22 ARG A 59 14.785 -3.156 4.639 1.00 0.00 H new ATOM 823 N GLY A 60 6.723 1.347 4.002 1.00 0.00 N ATOM 824 CA GLY A 60 6.009 2.448 4.622 1.00 0.00 C ATOM 825 C GLY A 60 4.513 2.213 4.675 1.00 0.00 C ATOM 826 O GLY A 60 4.022 1.180 4.216 1.00 0.00 O ATOM 0 H GLY A 60 6.195 0.476 3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.386 2.597 5.634 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.210 3.365 4.068 1.00 0.00 H new ATOM 830 N LEU A 61 3.784 3.171 5.237 1.00 0.00 N ATOM 831 CA LEU A 61 2.334 3.063 5.349 1.00 0.00 C ATOM 832 C LEU A 61 1.651 3.540 4.071 1.00 0.00 C ATOM 833 O LEU A 61 1.952 4.619 3.559 1.00 0.00 O ATOM 834 CB LEU A 61 1.833 3.879 6.543 1.00 0.00 C ATOM 835 CG LEU A 61 2.083 3.270 7.923 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.645 4.232 9.017 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.357 1.939 8.059 1.00 0.00 C ATOM 0 H LEU A 61 4.174 4.031 5.622 1.00 0.00 H new ATOM 0 HA LEU A 61 2.084 2.013 5.502 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.305 4.861 6.510 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.761 4.036 6.426 1.00 0.00 H new ATOM 0 HG LEU A 61 3.153 3.090 8.031 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.830 3.782 9.992 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.210 5.161 8.932 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.581 4.443 8.911 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.547 1.520 9.047 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.286 2.094 7.930 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.718 1.248 7.297 1.00 0.00 H new ATOM 849 N VAL A 62 0.729 2.730 3.561 1.00 0.00 N ATOM 850 CA VAL A 62 0.001 3.070 2.345 1.00 0.00 C ATOM 851 C VAL A 62 -1.488 3.236 2.624 1.00 0.00 C ATOM 852 O VAL A 62 -2.028 2.695 3.589 1.00 0.00 O ATOM 853 CB VAL A 62 0.192 1.996 1.257 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.552 2.145 0.592 1.00 0.00 C ATOM 855 CG2 VAL A 62 0.029 0.604 1.849 1.00 0.00 C ATOM 0 H VAL A 62 0.469 1.833 3.971 1.00 0.00 H new ATOM 0 HA VAL A 62 0.408 4.016 1.987 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.575 2.135 0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.669 1.378 -0.173 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.626 3.131 0.132 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.337 2.033 1.340 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.167 -0.142 1.067 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.773 0.452 2.631 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.970 0.504 2.274 1.00 0.00 H new ATOM 865 N PRO A 63 -2.171 4.001 1.759 1.00 0.00 N ATOM 866 CA PRO A 63 -3.608 4.256 1.891 1.00 0.00 C ATOM 867 C PRO A 63 -4.446 3.014 1.603 1.00 0.00 C ATOM 868 O PRO A 63 -4.304 2.388 0.553 1.00 0.00 O ATOM 869 CB PRO A 63 -3.875 5.336 0.840 1.00 0.00 C ATOM 870 CG PRO A 63 -2.799 5.152 -0.173 1.00 0.00 C ATOM 871 CD PRO A 63 -1.591 4.677 0.586 1.00 0.00 C ATOM 0 HA PRO A 63 -3.878 4.552 2.905 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.863 5.219 0.394 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -3.839 6.333 1.279 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.095 4.425 -0.929 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.590 6.086 -0.694 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -0.983 3.997 -0.010 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.947 5.507 0.878 1.00 0.00 H new ATOM 879 N ALA A 64 -5.318 2.663 2.543 1.00 0.00 N ATOM 880 CA ALA A 64 -6.179 1.498 2.389 1.00 0.00 C ATOM 881 C ALA A 64 -7.477 1.865 1.677 1.00 0.00 C ATOM 882 O ALA A 64 -8.402 1.056 1.596 1.00 0.00 O ATOM 883 CB ALA A 64 -6.477 0.878 3.746 1.00 0.00 C ATOM 0 H ALA A 64 -5.446 3.169 3.419 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.652 0.767 1.776 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.121 0.009 3.615 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.544 0.570 4.218 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.979 1.610 4.378 1.00 0.00 H new ATOM 889 N HIS A 65 -7.539 3.089 1.162 1.00 0.00 N ATOM 890 CA HIS A 65 -8.724 3.563 0.457 1.00 0.00 C ATOM 891 C HIS A 65 -8.404 3.859 -1.005 1.00 0.00 C ATOM 892 O HIS A 65 -9.283 3.811 -1.866 1.00 0.00 O ATOM 893 CB HIS A 65 -9.279 4.816 1.134 1.00 0.00 C ATOM 894 CG HIS A 65 -8.280 5.926 1.251 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.269 5.932 2.190 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.138 7.069 0.541 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.551 7.032 2.052 1.00 0.00 C ATOM 898 NE2 HIS A 65 -7.057 7.739 1.058 1.00 0.00 N ATOM 0 H HIS A 65 -6.782 3.770 1.220 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.477 2.776 0.493 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.141 5.172 0.570 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.636 4.553 2.130 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -8.760 7.394 -0.280 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.695 7.307 2.651 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.702 8.637 0.728 1.00 0.00 H new ATOM 906 N LEU A 66 -7.141 4.166 -1.279 1.00 0.00 N ATOM 907 CA LEU A 66 -6.704 4.471 -2.637 1.00 0.00 C ATOM 908 C LEU A 66 -6.382 3.193 -3.405 1.00 0.00 C ATOM 909 O LEU A 66 -6.503 3.145 -4.630 1.00 0.00 O ATOM 910 CB LEU A 66 -5.477 5.384 -2.606 1.00 0.00 C ATOM 911 CG LEU A 66 -5.681 6.761 -1.975 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.364 7.519 -1.911 1.00 0.00 C ATOM 913 CD2 LEU A 66 -6.719 7.556 -2.754 1.00 0.00 C ATOM 0 H LEU A 66 -6.401 4.210 -0.578 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.518 4.985 -3.148 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.682 4.872 -2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.127 5.523 -3.629 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.047 6.623 -0.958 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.529 8.497 -1.459 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.650 6.957 -1.310 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.969 7.647 -2.919 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -6.851 8.534 -2.291 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.382 7.685 -3.783 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.668 7.020 -2.748 1.00 0.00 H new ATOM 925 N LEU A 67 -5.975 2.158 -2.678 1.00 0.00 N ATOM 926 CA LEU A 67 -5.639 0.878 -3.291 1.00 0.00 C ATOM 927 C LEU A 67 -6.890 0.175 -3.807 1.00 0.00 C ATOM 928 O LEU A 67 -8.011 0.556 -3.470 1.00 0.00 O ATOM 929 CB LEU A 67 -4.915 -0.017 -2.284 1.00 0.00 C ATOM 930 CG LEU A 67 -3.506 0.423 -1.884 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.883 -0.582 -0.929 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.634 0.601 -3.118 1.00 0.00 C ATOM 0 H LEU A 67 -5.870 2.180 -1.664 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.979 1.071 -4.137 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.524 -0.081 -1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.855 -1.023 -2.700 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.577 1.382 -1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.881 -0.252 -0.656 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.497 -0.660 -0.031 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.824 -1.556 -1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.635 0.914 -2.815 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.570 -0.344 -3.658 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.071 1.360 -3.766 1.00 0.00 H new ATOM 944 N ASP A 68 -6.691 -0.854 -4.623 1.00 0.00 N ATOM 945 CA ASP A 68 -7.803 -1.613 -5.182 1.00 0.00 C ATOM 946 C ASP A 68 -7.527 -3.112 -5.114 1.00 0.00 C ATOM 947 O ASP A 68 -6.423 -3.565 -5.420 1.00 0.00 O ATOM 948 CB ASP A 68 -8.057 -1.194 -6.631 1.00 0.00 C ATOM 949 CG ASP A 68 -9.462 -1.529 -7.093 1.00 0.00 C ATOM 950 OD1 ASP A 68 -10.423 -0.980 -6.515 1.00 0.00 O ATOM 951 OD2 ASP A 68 -9.599 -2.339 -8.033 1.00 0.00 O ATOM 0 H ASP A 68 -5.769 -1.182 -4.912 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.692 -1.398 -4.589 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.891 -0.121 -6.730 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.336 -1.690 -7.281 1.00 0.00 H new ATOM 956 N HIS A 69 -8.536 -3.877 -4.711 1.00 0.00 N ATOM 957 CA HIS A 69 -8.402 -5.325 -4.602 1.00 0.00 C ATOM 958 C HIS A 69 -8.475 -5.982 -5.977 1.00 0.00 C ATOM 959 O HIS A 69 -9.553 -6.116 -6.555 1.00 0.00 O ATOM 960 CB HIS A 69 -9.493 -5.893 -3.694 1.00 0.00 C ATOM 961 CG HIS A 69 -9.499 -5.298 -2.320 1.00 0.00 C ATOM 962 ND1 HIS A 69 -9.948 -4.021 -2.054 1.00 0.00 N ATOM 963 CD2 HIS A 69 -9.108 -5.812 -1.130 1.00 0.00 C ATOM 964 CE1 HIS A 69 -9.832 -3.776 -0.761 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.325 -4.847 -0.178 1.00 0.00 N ATOM 0 H HIS A 69 -9.456 -3.518 -4.454 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.427 -5.543 -4.166 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.465 -5.724 -4.158 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.361 -6.972 -3.613 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -8.701 -6.798 -0.961 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -10.105 -2.856 -0.265 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.127 -4.942 0.818 1.00 0.00 H new ATOM 973 N MET A 70 -7.320 -6.390 -6.495 1.00 0.00 N ATOM 974 CA MET A 70 -7.254 -7.033 -7.802 1.00 0.00 C ATOM 975 C MET A 70 -8.208 -8.222 -7.871 1.00 0.00 C ATOM 976 O MET A 70 -8.804 -8.491 -8.914 1.00 0.00 O ATOM 977 CB MET A 70 -5.825 -7.493 -8.096 1.00 0.00 C ATOM 978 CG MET A 70 -4.975 -6.435 -8.780 1.00 0.00 C ATOM 979 SD MET A 70 -3.671 -7.146 -9.802 1.00 0.00 S ATOM 980 CE MET A 70 -2.225 -6.775 -8.813 1.00 0.00 C ATOM 0 H MET A 70 -6.418 -6.287 -6.030 1.00 0.00 H new ATOM 0 HA MET A 70 -7.555 -6.304 -8.554 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.346 -7.784 -7.161 1.00 0.00 H new ATOM 0 HB3 MET A 70 -5.860 -8.382 -8.726 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.614 -5.806 -9.399 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.528 -5.789 -8.024 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.550 -6.135 -9.381 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.530 -6.262 -7.901 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.714 -7.702 -8.554 1.00 0.00 H new