USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 394 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 MET CE :methyl -128:sc= -0.923 (180deg=-6.2!) USER MOD Set 1.2: A 69 HIS : no HD1:sc= -0.0968 K(o=-1,f=-2.1) USER MOD Set 2.1: A 45 MET CE :methyl -179:sc= -0.782 (180deg=-0.785) USER MOD Set 2.2: A 51 TYR OH : rot 40:sc= 0.241 USER MOD Single : A 8 LYS NZ :NH3+ 164:sc= -0.211 (180deg=-0.711) USER MOD Single : A 16 TYR OH : rot 110:sc= -0.416 USER MOD Single : A 40 MET CE :methyl -104:sc= -0.0739 (180deg=-2.11!) USER MOD Single : A 42 TYR OH : rot 69:sc= 1.15 USER MOD Single : A 48 GLN : amide:sc= -0.0154 X(o=-0.015,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= -0.155 X(o=-0.16,f=0.0038) USER MOD Single : A 65 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-2.3) USER MOD Single : A 70 MET CE :methyl -98:sc= -0.613 (180deg=-1.45) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.334 -9.609 0.668 1.00 0.00 N ATOM 67 CA LYS A 8 -1.429 -9.236 -0.219 1.00 0.00 C ATOM 68 C LYS A 8 -0.944 -8.294 -1.317 1.00 0.00 C ATOM 69 O LYS A 8 -0.012 -7.516 -1.113 1.00 0.00 O ATOM 70 CB LYS A 8 -2.554 -8.571 0.577 1.00 0.00 C ATOM 71 CG LYS A 8 -3.870 -8.494 -0.176 1.00 0.00 C ATOM 72 CD LYS A 8 -4.495 -7.113 -0.069 1.00 0.00 C ATOM 73 CE LYS A 8 -5.347 -6.982 1.184 1.00 0.00 C ATOM 74 NZ LYS A 8 -4.521 -7.015 2.422 1.00 0.00 N ATOM 0 HA LYS A 8 -1.810 -10.144 -0.686 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.707 -9.124 1.504 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.245 -7.563 0.854 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.705 -8.739 -1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.561 -9.238 0.220 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.710 -6.357 -0.057 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.109 -6.921 -0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.907 -6.048 1.146 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.077 -7.791 1.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.081 -6.658 3.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.224 -7.993 2.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.680 -6.417 2.294 1.00 0.00 H new ATOM 88 N ILE A 9 -1.583 -8.370 -2.480 1.00 0.00 N ATOM 89 CA ILE A 9 -1.218 -7.522 -3.608 1.00 0.00 C ATOM 90 C ILE A 9 -2.352 -6.570 -3.971 1.00 0.00 C ATOM 91 O ILE A 9 -3.470 -7.000 -4.255 1.00 0.00 O ATOM 92 CB ILE A 9 -0.851 -8.361 -4.846 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.165 -9.443 -4.474 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.300 -7.467 -5.947 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.555 -10.331 -5.634 1.00 0.00 C ATOM 0 H ILE A 9 -2.355 -9.010 -2.665 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.347 -6.944 -3.299 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.753 -8.848 -5.216 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.060 -8.967 -4.075 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.250 -10.061 -3.678 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.045 -8.074 -6.815 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.052 -6.730 -6.228 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.593 -6.955 -5.588 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.278 -11.074 -5.297 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.331 -10.835 -6.020 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.000 -9.725 -6.423 1.00 0.00 H new ATOM 107 N MET A 10 -2.057 -5.275 -3.960 1.00 0.00 N ATOM 108 CA MET A 10 -3.052 -4.261 -4.291 1.00 0.00 C ATOM 109 C MET A 10 -2.475 -3.227 -5.252 1.00 0.00 C ATOM 110 O MET A 10 -1.259 -3.060 -5.342 1.00 0.00 O ATOM 111 CB MET A 10 -3.551 -3.572 -3.020 1.00 0.00 C ATOM 112 CG MET A 10 -4.150 -4.530 -2.003 1.00 0.00 C ATOM 113 SD MET A 10 -5.953 -4.480 -1.980 1.00 0.00 S ATOM 114 CE MET A 10 -6.237 -2.874 -1.239 1.00 0.00 C ATOM 0 H MET A 10 -1.137 -4.902 -3.725 1.00 0.00 H new ATOM 0 HA MET A 10 -3.891 -4.756 -4.780 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.722 -3.037 -2.558 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.300 -2.828 -3.290 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.821 -5.545 -2.228 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.771 -4.285 -1.011 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.919 -2.978 -0.395 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.290 -2.461 -0.891 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.675 -2.204 -1.979 1.00 0.00 H new ATOM 124 N ILE A 11 -3.356 -2.535 -5.967 1.00 0.00 N ATOM 125 CA ILE A 11 -2.933 -1.516 -6.920 1.00 0.00 C ATOM 126 C ILE A 11 -3.486 -0.147 -6.543 1.00 0.00 C ATOM 127 O ILE A 11 -4.632 -0.026 -6.109 1.00 0.00 O ATOM 128 CB ILE A 11 -3.384 -1.863 -8.352 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.618 -3.081 -8.871 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.182 -0.670 -9.274 1.00 0.00 C ATOM 131 CD1 ILE A 11 -3.191 -3.657 -10.147 1.00 0.00 C ATOM 0 H ILE A 11 -4.366 -2.661 -5.905 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.844 -1.486 -6.887 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.446 -2.107 -8.334 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.579 -2.800 -9.043 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.616 -3.854 -8.102 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.505 -0.930 -10.282 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.769 0.174 -8.911 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.127 -0.397 -9.290 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.598 -4.518 -10.456 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.221 -3.969 -9.975 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.168 -2.900 -10.931 1.00 0.00 H new ATOM 143 N ALA A 12 -2.665 0.884 -6.712 1.00 0.00 N ATOM 144 CA ALA A 12 -3.073 2.247 -6.392 1.00 0.00 C ATOM 145 C ALA A 12 -4.060 2.780 -7.424 1.00 0.00 C ATOM 146 O ALA A 12 -3.671 3.178 -8.522 1.00 0.00 O ATOM 147 CB ALA A 12 -1.856 3.155 -6.304 1.00 0.00 C ATOM 0 H ALA A 12 -1.713 0.802 -7.069 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.572 2.233 -5.423 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.175 4.169 -6.065 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.187 2.792 -5.524 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.333 3.156 -7.260 1.00 0.00 H new ATOM 153 N ALA A 13 -5.340 2.785 -7.065 1.00 0.00 N ATOM 154 CA ALA A 13 -6.383 3.271 -7.960 1.00 0.00 C ATOM 155 C ALA A 13 -6.150 4.732 -8.332 1.00 0.00 C ATOM 156 O ALA A 13 -6.660 5.214 -9.344 1.00 0.00 O ATOM 157 CB ALA A 13 -7.751 3.100 -7.318 1.00 0.00 C ATOM 0 H ALA A 13 -5.679 2.458 -6.160 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.347 2.680 -8.875 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.520 3.467 -7.997 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.925 2.045 -7.109 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.789 3.666 -6.387 1.00 0.00 H new ATOM 163 N LEU A 14 -5.378 5.431 -7.508 1.00 0.00 N ATOM 164 CA LEU A 14 -5.078 6.838 -7.750 1.00 0.00 C ATOM 165 C LEU A 14 -3.621 7.149 -7.422 1.00 0.00 C ATOM 166 O LEU A 14 -2.954 6.383 -6.727 1.00 0.00 O ATOM 167 CB LEU A 14 -6.001 7.728 -6.916 1.00 0.00 C ATOM 168 CG LEU A 14 -7.501 7.537 -7.142 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.252 7.592 -5.821 1.00 0.00 C ATOM 170 CD2 LEU A 14 -8.034 8.590 -8.104 1.00 0.00 C ATOM 0 H LEU A 14 -4.948 5.047 -6.666 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.245 7.042 -8.808 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.787 7.552 -5.862 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.752 8.769 -7.122 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.659 6.554 -7.586 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.318 7.454 -6.002 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.890 6.801 -5.164 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.087 8.560 -5.349 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.103 8.439 -8.253 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.863 9.583 -7.688 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.518 8.503 -9.060 1.00 0.00 H new ATOM 182 N ASP A 15 -3.135 8.278 -7.926 1.00 0.00 N ATOM 183 CA ASP A 15 -1.757 8.692 -7.684 1.00 0.00 C ATOM 184 C ASP A 15 -1.631 9.396 -6.336 1.00 0.00 C ATOM 185 O ASP A 15 -2.053 10.542 -6.181 1.00 0.00 O ATOM 186 CB ASP A 15 -1.276 9.616 -8.803 1.00 0.00 C ATOM 187 CG ASP A 15 -2.188 10.811 -9.000 1.00 0.00 C ATOM 188 OD1 ASP A 15 -3.359 10.608 -9.381 1.00 0.00 O ATOM 189 OD2 ASP A 15 -1.730 11.950 -8.771 1.00 0.00 O ATOM 0 H ASP A 15 -3.674 8.923 -8.504 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.132 7.799 -7.668 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.269 9.965 -8.574 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.214 9.053 -9.734 1.00 0.00 H new ATOM 194 N TYR A 16 -1.048 8.702 -5.365 1.00 0.00 N ATOM 195 CA TYR A 16 -0.869 9.259 -4.029 1.00 0.00 C ATOM 196 C TYR A 16 0.525 9.860 -3.872 1.00 0.00 C ATOM 197 O TYR A 16 1.531 9.158 -3.973 1.00 0.00 O ATOM 198 CB TYR A 16 -1.093 8.180 -2.969 1.00 0.00 C ATOM 199 CG TYR A 16 -1.120 8.716 -1.556 1.00 0.00 C ATOM 200 CD1 TYR A 16 -1.800 9.888 -1.249 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.463 8.051 -0.527 1.00 0.00 C ATOM 202 CE1 TYR A 16 -1.827 10.382 0.041 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.486 8.537 0.766 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.169 9.702 1.045 1.00 0.00 C ATOM 205 OH TYR A 16 -1.192 10.190 2.332 1.00 0.00 O ATOM 0 H TYR A 16 -0.691 7.753 -5.478 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.605 10.051 -3.892 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.035 7.671 -3.174 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.303 7.433 -3.050 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.317 10.422 -2.033 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.074 7.139 -0.742 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.360 11.295 0.262 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.028 8.007 1.554 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.741 9.604 2.894 1.00 0.00 H new ATOM 215 N ASP A 17 0.575 11.164 -3.624 1.00 0.00 N ATOM 216 CA ASP A 17 1.844 11.862 -3.450 1.00 0.00 C ATOM 217 C ASP A 17 1.939 12.480 -2.059 1.00 0.00 C ATOM 218 O ASP A 17 1.826 13.693 -1.883 1.00 0.00 O ATOM 219 CB ASP A 17 2.004 12.947 -4.516 1.00 0.00 C ATOM 220 CG ASP A 17 3.456 13.297 -4.773 1.00 0.00 C ATOM 221 OD1 ASP A 17 4.124 13.787 -3.838 1.00 0.00 O ATOM 222 OD2 ASP A 17 3.926 13.079 -5.909 1.00 0.00 O ATOM 0 H ASP A 17 -0.249 11.760 -3.539 1.00 0.00 H new ATOM 0 HA ASP A 17 2.648 11.134 -3.560 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.545 12.610 -5.445 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.468 13.842 -4.202 1.00 0.00 H new ATOM 227 N PRO A 18 2.150 11.627 -1.045 1.00 0.00 N ATOM 228 CA PRO A 18 2.264 12.066 0.348 1.00 0.00 C ATOM 229 C PRO A 18 3.549 12.845 0.607 1.00 0.00 C ATOM 230 O PRO A 18 3.727 13.431 1.675 1.00 0.00 O ATOM 231 CB PRO A 18 2.267 10.753 1.135 1.00 0.00 C ATOM 232 CG PRO A 18 2.779 9.737 0.174 1.00 0.00 C ATOM 233 CD PRO A 18 2.294 10.168 -1.182 1.00 0.00 C ATOM 0 HA PRO A 18 1.459 12.745 0.628 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.905 10.821 2.016 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.266 10.499 1.484 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.868 9.688 0.202 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.408 8.743 0.423 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.006 9.906 -1.965 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.347 9.693 -1.440 1.00 0.00 H new ATOM 368 N ARG A 30 4.757 8.332 4.461 1.00 0.00 N ATOM 369 CA ARG A 30 4.014 7.336 3.699 1.00 0.00 C ATOM 370 C ARG A 30 4.696 7.053 2.364 1.00 0.00 C ATOM 371 O ARG A 30 5.647 7.736 1.983 1.00 0.00 O ATOM 372 CB ARG A 30 2.580 7.811 3.461 1.00 0.00 C ATOM 373 CG ARG A 30 1.763 7.947 4.736 1.00 0.00 C ATOM 374 CD ARG A 30 0.727 9.054 4.619 1.00 0.00 C ATOM 375 NE ARG A 30 1.342 10.354 4.365 1.00 0.00 N ATOM 376 CZ ARG A 30 0.696 11.509 4.485 1.00 0.00 C ATOM 377 NH1 ARG A 30 -0.577 11.525 4.853 1.00 0.00 N ATOM 378 NH2 ARG A 30 1.324 12.651 4.236 1.00 0.00 N ATOM 0 HA ARG A 30 3.992 6.413 4.279 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.605 8.774 2.951 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.080 7.110 2.793 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.264 7.002 4.952 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.427 8.156 5.574 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.033 8.817 3.812 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.143 9.103 5.538 1.00 0.00 H new ATOM 0 HE ARG A 30 2.321 10.377 4.080 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.063 10.649 5.045 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.070 12.413 4.944 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.304 12.643 3.952 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.827 13.537 4.328 1.00 0.00 H new ATOM 392 N LEU A 31 4.203 6.042 1.657 1.00 0.00 N ATOM 393 CA LEU A 31 4.765 5.667 0.363 1.00 0.00 C ATOM 394 C LEU A 31 3.958 6.278 -0.778 1.00 0.00 C ATOM 395 O LEU A 31 2.731 6.185 -0.803 1.00 0.00 O ATOM 396 CB LEU A 31 4.799 4.144 0.221 1.00 0.00 C ATOM 397 CG LEU A 31 5.774 3.406 1.139 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.702 1.906 0.899 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.193 3.915 0.929 1.00 0.00 C ATOM 0 H LEU A 31 3.416 5.467 1.957 1.00 0.00 H new ATOM 0 HA LEU A 31 5.783 6.053 0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.796 3.759 0.405 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.049 3.901 -0.812 1.00 0.00 H new ATOM 0 HG LEU A 31 5.489 3.601 2.173 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.403 1.398 1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.691 1.553 1.101 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.961 1.691 -0.138 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.874 3.379 1.590 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.489 3.750 -0.107 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.234 4.981 1.153 1.00 0.00 H new ATOM 411 N ALA A 32 4.656 6.900 -1.723 1.00 0.00 N ATOM 412 CA ALA A 32 4.005 7.522 -2.869 1.00 0.00 C ATOM 413 C ALA A 32 3.623 6.480 -3.915 1.00 0.00 C ATOM 414 O ALA A 32 4.488 5.833 -4.507 1.00 0.00 O ATOM 415 CB ALA A 32 4.911 8.579 -3.481 1.00 0.00 C ATOM 0 H ALA A 32 5.672 6.986 -1.717 1.00 0.00 H new ATOM 0 HA ALA A 32 3.090 8.001 -2.520 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.412 9.035 -4.336 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.130 9.345 -2.737 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.841 8.115 -3.809 1.00 0.00 H new ATOM 421 N LEU A 33 2.323 6.321 -4.138 1.00 0.00 N ATOM 422 CA LEU A 33 1.826 5.357 -5.113 1.00 0.00 C ATOM 423 C LEU A 33 1.359 6.059 -6.384 1.00 0.00 C ATOM 424 O LEU A 33 1.072 7.256 -6.374 1.00 0.00 O ATOM 425 CB LEU A 33 0.677 4.543 -4.514 1.00 0.00 C ATOM 426 CG LEU A 33 0.921 3.961 -3.121 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.328 3.260 -2.609 1.00 0.00 C ATOM 428 CD2 LEU A 33 2.102 3.002 -3.143 1.00 0.00 C ATOM 0 H LEU A 33 1.594 6.847 -3.657 1.00 0.00 H new ATOM 0 HA LEU A 33 2.644 4.684 -5.372 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.208 5.178 -4.470 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.447 3.722 -5.193 1.00 0.00 H new ATOM 0 HG LEU A 33 1.157 4.780 -2.442 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.135 2.852 -1.617 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.150 3.974 -2.555 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.595 2.451 -3.288 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.261 2.598 -2.143 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.895 2.186 -3.836 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.997 3.534 -3.466 1.00 0.00 H new ATOM 440 N ARG A 34 1.282 5.305 -7.476 1.00 0.00 N ATOM 441 CA ARG A 34 0.849 5.855 -8.755 1.00 0.00 C ATOM 442 C ARG A 34 -0.282 5.021 -9.350 1.00 0.00 C ATOM 443 O ARG A 34 -0.419 3.836 -9.046 1.00 0.00 O ATOM 444 CB ARG A 34 2.023 5.914 -9.733 1.00 0.00 C ATOM 445 CG ARG A 34 2.773 7.236 -9.706 1.00 0.00 C ATOM 446 CD ARG A 34 2.149 8.250 -10.651 1.00 0.00 C ATOM 447 NE ARG A 34 2.978 9.443 -10.800 1.00 0.00 N ATOM 448 CZ ARG A 34 4.090 9.479 -11.525 1.00 0.00 C ATOM 449 NH1 ARG A 34 4.503 8.394 -12.166 1.00 0.00 N ATOM 450 NH2 ARG A 34 4.791 10.602 -11.612 1.00 0.00 N ATOM 0 H ARG A 34 1.514 4.312 -7.501 1.00 0.00 H new ATOM 0 HA ARG A 34 0.480 6.866 -8.581 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.718 5.107 -9.502 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.653 5.737 -10.743 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.773 7.635 -8.692 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.814 7.071 -9.984 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.997 7.790 -11.627 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.166 8.536 -10.277 1.00 0.00 H new ATOM 0 HE ARG A 34 2.687 10.295 -10.321 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.966 7.529 -12.103 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.357 8.424 -12.722 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.476 11.439 -11.122 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.645 10.628 -12.169 1.00 0.00 H new ATOM 464 N ALA A 35 -1.090 5.648 -10.199 1.00 0.00 N ATOM 465 CA ALA A 35 -2.207 4.963 -10.837 1.00 0.00 C ATOM 466 C ALA A 35 -1.739 3.706 -11.562 1.00 0.00 C ATOM 467 O ALA A 35 -1.196 3.779 -12.664 1.00 0.00 O ATOM 468 CB ALA A 35 -2.916 5.900 -11.805 1.00 0.00 C ATOM 0 H ALA A 35 -0.992 6.629 -10.461 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.909 4.662 -10.059 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.748 5.376 -12.275 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.293 6.767 -11.262 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.215 6.229 -12.572 1.00 0.00 H new ATOM 474 N GLY A 36 -1.951 2.553 -10.936 1.00 0.00 N ATOM 475 CA GLY A 36 -1.544 1.296 -11.536 1.00 0.00 C ATOM 476 C GLY A 36 -0.257 0.760 -10.942 1.00 0.00 C ATOM 477 O GLY A 36 0.469 0.007 -11.592 1.00 0.00 O ATOM 0 H GLY A 36 -2.398 2.467 -10.023 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.337 0.560 -11.402 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.415 1.434 -12.609 1.00 0.00 H new ATOM 481 N ASP A 37 0.028 1.149 -9.704 1.00 0.00 N ATOM 482 CA ASP A 37 1.238 0.703 -9.022 1.00 0.00 C ATOM 483 C ASP A 37 0.948 -0.506 -8.138 1.00 0.00 C ATOM 484 O ASP A 37 0.388 -0.372 -7.049 1.00 0.00 O ATOM 485 CB ASP A 37 1.822 1.838 -8.180 1.00 0.00 C ATOM 486 CG ASP A 37 2.818 2.679 -8.954 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.782 2.645 -10.202 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.634 3.373 -8.311 1.00 0.00 O ATOM 0 H ASP A 37 -0.562 1.772 -9.152 1.00 0.00 H new ATOM 0 HA ASP A 37 1.966 0.411 -9.779 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.013 2.475 -7.823 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.310 1.420 -7.300 1.00 0.00 H new ATOM 493 N VAL A 38 1.332 -1.686 -8.613 1.00 0.00 N ATOM 494 CA VAL A 38 1.114 -2.919 -7.866 1.00 0.00 C ATOM 495 C VAL A 38 2.025 -2.992 -6.647 1.00 0.00 C ATOM 496 O VAL A 38 3.212 -3.300 -6.762 1.00 0.00 O ATOM 497 CB VAL A 38 1.354 -4.159 -8.748 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.159 -5.434 -7.941 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.433 -4.139 -9.958 1.00 0.00 C ATOM 0 H VAL A 38 1.796 -1.814 -9.512 1.00 0.00 H new ATOM 0 HA VAL A 38 0.074 -2.911 -7.538 1.00 0.00 H new ATOM 0 HB VAL A 38 2.384 -4.136 -9.104 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.333 -6.299 -8.580 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.864 -5.450 -7.110 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.141 -5.467 -7.554 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.617 -5.022 -10.570 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.605 -4.137 -9.625 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.626 -3.243 -10.548 1.00 0.00 H new ATOM 509 N VAL A 39 1.463 -2.705 -5.477 1.00 0.00 N ATOM 510 CA VAL A 39 2.225 -2.740 -4.234 1.00 0.00 C ATOM 511 C VAL A 39 1.800 -3.914 -3.361 1.00 0.00 C ATOM 512 O VAL A 39 0.632 -4.302 -3.350 1.00 0.00 O ATOM 513 CB VAL A 39 2.056 -1.433 -3.436 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.595 -1.211 -3.078 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.922 -1.457 -2.185 1.00 0.00 C ATOM 0 H VAL A 39 0.483 -2.446 -5.364 1.00 0.00 H new ATOM 0 HA VAL A 39 3.273 -2.857 -4.509 1.00 0.00 H new ATOM 0 HB VAL A 39 2.383 -0.602 -4.061 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.495 -0.283 -2.515 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.002 -1.147 -3.991 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.238 -2.044 -2.472 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.790 -0.526 -1.633 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.628 -2.297 -1.555 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.969 -1.565 -2.469 1.00 0.00 H new ATOM 525 N MET A 40 2.756 -4.478 -2.629 1.00 0.00 N ATOM 526 CA MET A 40 2.479 -5.608 -1.750 1.00 0.00 C ATOM 527 C MET A 40 2.386 -5.156 -0.296 1.00 0.00 C ATOM 528 O MET A 40 3.299 -4.516 0.225 1.00 0.00 O ATOM 529 CB MET A 40 3.567 -6.673 -1.897 1.00 0.00 C ATOM 530 CG MET A 40 3.458 -7.798 -0.879 1.00 0.00 C ATOM 531 SD MET A 40 4.079 -9.368 -1.510 1.00 0.00 S ATOM 532 CE MET A 40 2.544 -10.208 -1.896 1.00 0.00 C ATOM 0 H MET A 40 3.729 -4.171 -2.627 1.00 0.00 H new ATOM 0 HA MET A 40 1.520 -6.036 -2.040 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.517 -7.096 -2.900 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.544 -6.199 -1.799 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.014 -7.526 0.018 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.415 -7.916 -0.584 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.336 -10.956 -1.131 1.00 0.00 H new ATOM 0 HE2 MET A 40 1.730 -9.484 -1.925 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.630 -10.696 -2.867 1.00 0.00 H new ATOM 542 N VAL A 41 1.277 -5.494 0.354 1.00 0.00 N ATOM 543 CA VAL A 41 1.065 -5.124 1.748 1.00 0.00 C ATOM 544 C VAL A 41 1.035 -6.356 2.645 1.00 0.00 C ATOM 545 O VAL A 41 0.892 -7.481 2.168 1.00 0.00 O ATOM 546 CB VAL A 41 -0.249 -4.340 1.927 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.207 -3.039 1.140 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.438 -5.190 1.505 1.00 0.00 C ATOM 0 H VAL A 41 0.511 -6.024 -0.063 1.00 0.00 H new ATOM 0 HA VAL A 41 1.901 -4.488 2.037 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.364 -4.094 2.983 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.144 -2.499 1.279 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.621 -2.426 1.495 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.068 -3.258 0.081 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.358 -4.621 1.638 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.332 -5.469 0.457 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.477 -6.091 2.118 1.00 0.00 H new ATOM 558 N TYR A 42 1.171 -6.135 3.948 1.00 0.00 N ATOM 559 CA TYR A 42 1.162 -7.228 4.913 1.00 0.00 C ATOM 560 C TYR A 42 0.319 -6.870 6.134 1.00 0.00 C ATOM 561 O TYR A 42 0.230 -5.705 6.520 1.00 0.00 O ATOM 562 CB TYR A 42 2.589 -7.566 5.347 1.00 0.00 C ATOM 563 CG TYR A 42 3.500 -7.934 4.197 1.00 0.00 C ATOM 564 CD1 TYR A 42 3.494 -9.217 3.663 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.366 -6.999 3.644 1.00 0.00 C ATOM 566 CE1 TYR A 42 4.324 -9.558 2.614 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.200 -7.330 2.594 1.00 0.00 C ATOM 568 CZ TYR A 42 5.175 -8.611 2.082 1.00 0.00 C ATOM 569 OH TYR A 42 6.003 -8.946 1.035 1.00 0.00 O ATOM 0 H TYR A 42 1.289 -5.209 4.360 1.00 0.00 H new ATOM 0 HA TYR A 42 0.720 -8.100 4.431 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.011 -6.711 5.875 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.558 -8.394 6.055 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.828 -9.960 4.076 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.387 -5.995 4.042 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.307 -10.560 2.212 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.867 -6.591 2.176 1.00 0.00 H new ATOM 0 HH TYR A 42 5.466 -9.104 0.231 1.00 0.00 H new ATOM 579 N GLY A 43 -0.297 -7.882 6.737 1.00 0.00 N ATOM 580 CA GLY A 43 -1.124 -7.655 7.908 1.00 0.00 C ATOM 581 C GLY A 43 -2.230 -6.651 7.650 1.00 0.00 C ATOM 582 O GLY A 43 -2.346 -6.088 6.562 1.00 0.00 O ATOM 0 H GLY A 43 -0.238 -8.855 6.436 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.563 -8.600 8.228 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.499 -7.300 8.727 1.00 0.00 H new ATOM 586 N PRO A 44 -3.070 -6.415 8.670 1.00 0.00 N ATOM 587 CA PRO A 44 -4.188 -5.473 8.572 1.00 0.00 C ATOM 588 C PRO A 44 -3.720 -4.023 8.494 1.00 0.00 C ATOM 589 O PRO A 44 -2.528 -3.754 8.351 1.00 0.00 O ATOM 590 CB PRO A 44 -4.969 -5.714 9.866 1.00 0.00 C ATOM 591 CG PRO A 44 -3.961 -6.252 10.822 1.00 0.00 C ATOM 592 CD PRO A 44 -2.992 -7.050 9.996 1.00 0.00 C ATOM 0 HA PRO A 44 -4.776 -5.631 7.668 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.414 -4.791 10.238 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.784 -6.421 9.711 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.452 -5.444 11.348 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.435 -6.877 11.579 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.983 -7.004 10.405 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.271 -8.103 9.954 1.00 0.00 H new ATOM 600 N MET A 45 -4.666 -3.095 8.591 1.00 0.00 N ATOM 601 CA MET A 45 -4.349 -1.673 8.533 1.00 0.00 C ATOM 602 C MET A 45 -4.347 -1.059 9.929 1.00 0.00 C ATOM 603 O MET A 45 -4.748 -1.701 10.900 1.00 0.00 O ATOM 604 CB MET A 45 -5.353 -0.940 7.642 1.00 0.00 C ATOM 605 CG MET A 45 -6.779 -0.987 8.168 1.00 0.00 C ATOM 606 SD MET A 45 -7.769 -2.270 7.377 1.00 0.00 S ATOM 607 CE MET A 45 -8.302 -1.420 5.893 1.00 0.00 C ATOM 0 H MET A 45 -5.658 -3.302 8.710 1.00 0.00 H new ATOM 0 HA MET A 45 -3.351 -1.566 8.107 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.045 0.101 7.542 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.328 -1.377 6.644 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.760 -1.160 9.244 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.253 -0.018 8.009 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.940 -2.080 5.305 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.860 -0.525 6.167 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.430 -1.138 5.302 1.00 0.00 H new ATOM 617 N ASP A 46 -3.894 0.187 10.023 1.00 0.00 N ATOM 618 CA ASP A 46 -3.842 0.887 11.300 1.00 0.00 C ATOM 619 C ASP A 46 -5.187 1.530 11.624 1.00 0.00 C ATOM 620 O ASP A 46 -6.127 1.457 10.832 1.00 0.00 O ATOM 621 CB ASP A 46 -2.746 1.954 11.277 1.00 0.00 C ATOM 622 CG ASP A 46 -1.398 1.409 11.706 1.00 0.00 C ATOM 623 OD1 ASP A 46 -1.126 1.391 12.925 1.00 0.00 O ATOM 624 OD2 ASP A 46 -0.616 0.999 10.823 1.00 0.00 O ATOM 0 H ASP A 46 -3.558 0.732 9.229 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.612 0.157 12.076 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.665 2.365 10.271 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.029 2.775 11.935 1.00 0.00 H new ATOM 629 N ASP A 47 -5.272 2.157 12.792 1.00 0.00 N ATOM 630 CA ASP A 47 -6.502 2.812 13.220 1.00 0.00 C ATOM 631 C ASP A 47 -6.936 3.868 12.209 1.00 0.00 C ATOM 632 O ASP A 47 -8.129 4.090 12.002 1.00 0.00 O ATOM 633 CB ASP A 47 -6.311 3.453 14.596 1.00 0.00 C ATOM 634 CG ASP A 47 -7.626 3.685 15.314 1.00 0.00 C ATOM 635 OD1 ASP A 47 -8.125 2.740 15.958 1.00 0.00 O ATOM 636 OD2 ASP A 47 -8.157 4.813 15.230 1.00 0.00 O ATOM 0 H ASP A 47 -4.504 2.225 13.459 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.284 2.055 13.285 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.675 2.812 15.207 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.790 4.404 14.482 1.00 0.00 H new ATOM 641 N GLN A 48 -5.959 4.518 11.583 1.00 0.00 N ATOM 642 CA GLN A 48 -6.241 5.552 10.595 1.00 0.00 C ATOM 643 C GLN A 48 -6.712 4.936 9.282 1.00 0.00 C ATOM 644 O GLN A 48 -7.437 5.567 8.513 1.00 0.00 O ATOM 645 CB GLN A 48 -4.997 6.408 10.353 1.00 0.00 C ATOM 646 CG GLN A 48 -4.752 7.446 11.437 1.00 0.00 C ATOM 647 CD GLN A 48 -3.886 6.919 12.565 1.00 0.00 C ATOM 648 OE1 GLN A 48 -2.672 6.776 12.416 1.00 0.00 O ATOM 649 NE2 GLN A 48 -4.508 6.626 13.701 1.00 0.00 N ATOM 0 H GLN A 48 -4.966 4.346 11.743 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.038 6.184 10.985 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.126 5.756 10.282 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -5.096 6.914 9.393 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.274 8.321 10.996 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.709 7.775 11.842 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.516 6.760 13.780 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -3.978 6.267 14.495 1.00 0.00 H new ATOM 658 N GLY A 49 -6.295 3.699 9.030 1.00 0.00 N ATOM 659 CA GLY A 49 -6.684 3.019 7.809 1.00 0.00 C ATOM 660 C GLY A 49 -5.548 2.929 6.808 1.00 0.00 C ATOM 661 O GLY A 49 -5.751 3.122 5.609 1.00 0.00 O ATOM 0 H GLY A 49 -5.694 3.156 9.650 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.031 2.015 8.051 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.523 3.546 7.355 1.00 0.00 H new ATOM 665 N PHE A 50 -4.349 2.637 7.301 1.00 0.00 N ATOM 666 CA PHE A 50 -3.176 2.525 6.442 1.00 0.00 C ATOM 667 C PHE A 50 -2.582 1.122 6.514 1.00 0.00 C ATOM 668 O PHE A 50 -2.528 0.512 7.583 1.00 0.00 O ATOM 669 CB PHE A 50 -2.122 3.559 6.845 1.00 0.00 C ATOM 670 CG PHE A 50 -2.387 4.931 6.294 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.288 5.780 6.916 1.00 0.00 C ATOM 672 CD2 PHE A 50 -1.734 5.371 5.154 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.533 7.043 6.411 1.00 0.00 C ATOM 674 CE2 PHE A 50 -1.975 6.633 4.645 1.00 0.00 C ATOM 675 CZ PHE A 50 -2.877 7.470 5.274 1.00 0.00 C ATOM 0 H PHE A 50 -4.164 2.474 8.291 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.488 2.716 5.415 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.077 3.615 7.933 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.144 3.221 6.503 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.805 5.451 7.806 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.029 4.721 4.658 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.237 7.695 6.906 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.459 6.965 3.756 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.068 8.456 4.877 1.00 0.00 H new ATOM 685 N TYR A 51 -2.138 0.615 5.369 1.00 0.00 N ATOM 686 CA TYR A 51 -1.550 -0.718 5.300 1.00 0.00 C ATOM 687 C TYR A 51 -0.026 -0.643 5.319 1.00 0.00 C ATOM 688 O TYR A 51 0.558 0.417 5.089 1.00 0.00 O ATOM 689 CB TYR A 51 -2.021 -1.441 4.038 1.00 0.00 C ATOM 690 CG TYR A 51 -3.366 -2.114 4.191 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.610 -2.989 5.242 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.391 -1.877 3.285 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.838 -3.607 5.386 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.622 -2.489 3.422 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.840 -3.353 4.474 1.00 0.00 C ATOM 696 OH TYR A 51 -7.064 -3.967 4.613 1.00 0.00 O ATOM 0 H TYR A 51 -2.174 1.107 4.476 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.879 -1.278 6.175 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.074 -0.725 3.218 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.279 -2.190 3.760 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.827 -3.190 5.958 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.223 -1.202 2.459 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.011 -4.285 6.208 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.409 -2.292 2.709 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.312 -3.992 5.561 1.00 0.00 H new ATOM 706 N TYR A 52 0.612 -1.775 5.594 1.00 0.00 N ATOM 707 CA TYR A 52 2.067 -1.839 5.645 1.00 0.00 C ATOM 708 C TYR A 52 2.622 -2.596 4.442 1.00 0.00 C ATOM 709 O TYR A 52 2.616 -3.826 4.412 1.00 0.00 O ATOM 710 CB TYR A 52 2.524 -2.512 6.941 1.00 0.00 C ATOM 711 CG TYR A 52 4.025 -2.520 7.122 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.745 -1.333 7.176 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.725 -3.715 7.239 1.00 0.00 C ATOM 714 CE1 TYR A 52 6.116 -1.335 7.341 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.096 -3.727 7.405 1.00 0.00 C ATOM 716 CZ TYR A 52 6.787 -2.535 7.456 1.00 0.00 C ATOM 717 OH TYR A 52 8.153 -2.542 7.620 1.00 0.00 O ATOM 0 H TYR A 52 0.144 -2.661 5.785 1.00 0.00 H new ATOM 0 HA TYR A 52 2.451 -0.819 5.618 1.00 0.00 H new ATOM 0 HB2 TYR A 52 2.067 -1.999 7.787 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.159 -3.539 6.956 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.223 -0.392 7.087 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.187 -4.651 7.199 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.660 -0.403 7.380 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.624 -4.665 7.494 1.00 0.00 H new ATOM 0 HH TYR A 52 8.470 -3.467 7.686 1.00 0.00 H new ATOM 727 N GLY A 53 3.101 -1.851 3.451 1.00 0.00 N ATOM 728 CA GLY A 53 3.654 -2.467 2.259 1.00 0.00 C ATOM 729 C GLY A 53 4.871 -1.730 1.736 1.00 0.00 C ATOM 730 O GLY A 53 5.374 -0.813 2.383 1.00 0.00 O ATOM 0 H GLY A 53 3.116 -0.831 3.452 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.926 -3.499 2.480 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.890 -2.498 1.482 1.00 0.00 H new ATOM 734 N GLU A 54 5.345 -2.134 0.562 1.00 0.00 N ATOM 735 CA GLU A 54 6.513 -1.506 -0.046 1.00 0.00 C ATOM 736 C GLU A 54 6.424 -1.551 -1.569 1.00 0.00 C ATOM 737 O GLU A 54 6.059 -2.573 -2.151 1.00 0.00 O ATOM 738 CB GLU A 54 7.794 -2.200 0.421 1.00 0.00 C ATOM 739 CG GLU A 54 8.045 -3.536 -0.257 1.00 0.00 C ATOM 740 CD GLU A 54 9.268 -4.248 0.288 1.00 0.00 C ATOM 741 OE1 GLU A 54 9.487 -4.192 1.517 1.00 0.00 O ATOM 742 OE2 GLU A 54 10.006 -4.859 -0.512 1.00 0.00 O ATOM 0 H GLU A 54 4.939 -2.892 0.013 1.00 0.00 H new ATOM 0 HA GLU A 54 6.538 -0.463 0.269 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.643 -1.542 0.233 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.742 -2.353 1.499 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.171 -4.174 -0.128 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.169 -3.378 -1.328 1.00 0.00 H new ATOM 749 N LEU A 55 6.759 -0.436 -2.208 1.00 0.00 N ATOM 750 CA LEU A 55 6.717 -0.345 -3.663 1.00 0.00 C ATOM 751 C LEU A 55 8.006 0.260 -4.209 1.00 0.00 C ATOM 752 O LEU A 55 8.237 1.463 -4.094 1.00 0.00 O ATOM 753 CB LEU A 55 5.518 0.494 -4.107 1.00 0.00 C ATOM 754 CG LEU A 55 5.388 0.736 -5.612 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.554 -0.358 -6.258 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.778 2.104 -5.881 1.00 0.00 C ATOM 0 H LEU A 55 7.063 0.418 -1.741 1.00 0.00 H new ATOM 0 HA LEU A 55 6.614 -1.354 -4.062 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.609 0.005 -3.758 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.572 1.461 -3.607 1.00 0.00 H new ATOM 0 HG LEU A 55 6.385 0.712 -6.052 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.472 -0.169 -7.328 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.032 -1.324 -6.095 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.558 -0.367 -5.814 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.693 2.259 -6.957 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.788 2.157 -5.427 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.415 2.877 -5.452 1.00 0.00 H new ATOM 768 N GLY A 56 8.843 -0.583 -4.806 1.00 0.00 N ATOM 769 CA GLY A 56 10.098 -0.113 -5.363 1.00 0.00 C ATOM 770 C GLY A 56 11.238 -0.186 -4.366 1.00 0.00 C ATOM 771 O GLY A 56 12.159 0.629 -4.406 1.00 0.00 O ATOM 0 H GLY A 56 8.674 -1.583 -4.914 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.348 -0.709 -6.241 1.00 0.00 H new ATOM 0 HA3 GLY A 56 9.979 0.917 -5.700 1.00 0.00 H new ATOM 775 N GLY A 57 11.175 -1.164 -3.467 1.00 0.00 N ATOM 776 CA GLY A 57 12.215 -1.320 -2.467 1.00 0.00 C ATOM 777 C GLY A 57 12.110 -0.295 -1.356 1.00 0.00 C ATOM 778 O GLY A 57 13.083 -0.036 -0.646 1.00 0.00 O ATOM 0 H GLY A 57 10.423 -1.851 -3.414 1.00 0.00 H new ATOM 0 HA2 GLY A 57 12.157 -2.321 -2.040 1.00 0.00 H new ATOM 0 HA3 GLY A 57 13.191 -1.234 -2.945 1.00 0.00 H new ATOM 782 N HIS A 58 10.927 0.293 -1.205 1.00 0.00 N ATOM 783 CA HIS A 58 10.699 1.298 -0.173 1.00 0.00 C ATOM 784 C HIS A 58 9.483 0.939 0.675 1.00 0.00 C ATOM 785 O HIS A 58 8.352 0.939 0.188 1.00 0.00 O ATOM 786 CB HIS A 58 10.505 2.676 -0.806 1.00 0.00 C ATOM 787 CG HIS A 58 11.727 3.192 -1.503 1.00 0.00 C ATOM 788 ND1 HIS A 58 12.757 3.829 -0.844 1.00 0.00 N ATOM 789 CD2 HIS A 58 12.080 3.160 -2.809 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.690 4.168 -1.714 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.304 3.774 -2.914 1.00 0.00 N ATOM 0 H HIS A 58 10.112 0.091 -1.784 1.00 0.00 H new ATOM 0 HA HIS A 58 11.576 1.324 0.473 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.683 2.626 -1.520 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.212 3.385 -0.031 1.00 0.00 H new ATOM 0 HD2 HIS A 58 11.506 2.732 -3.618 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.612 4.680 -1.484 1.00 0.00 H new ATOM 0 HE2 HIS A 58 13.830 3.905 -3.778 1.00 0.00 H new ATOM 799 N ARG A 59 9.723 0.632 1.946 1.00 0.00 N ATOM 800 CA ARG A 59 8.647 0.270 2.861 1.00 0.00 C ATOM 801 C ARG A 59 8.002 1.515 3.462 1.00 0.00 C ATOM 802 O ARG A 59 8.590 2.595 3.457 1.00 0.00 O ATOM 803 CB ARG A 59 9.180 -0.631 3.977 1.00 0.00 C ATOM 804 CG ARG A 59 9.336 -2.086 3.563 1.00 0.00 C ATOM 805 CD ARG A 59 10.107 -2.881 4.604 1.00 0.00 C ATOM 806 NE ARG A 59 10.889 -3.957 4.001 1.00 0.00 N ATOM 807 CZ ARG A 59 11.588 -4.841 4.705 1.00 0.00 C ATOM 808 NH1 ARG A 59 11.602 -4.777 6.030 1.00 0.00 N ATOM 809 NH2 ARG A 59 12.275 -5.791 4.084 1.00 0.00 N ATOM 0 H ARG A 59 10.653 0.627 2.365 1.00 0.00 H new ATOM 0 HA ARG A 59 7.890 -0.273 2.295 1.00 0.00 H new ATOM 0 HB2 ARG A 59 10.146 -0.251 4.309 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.505 -0.575 4.831 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.352 -2.532 3.418 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.854 -2.140 2.605 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.772 -2.213 5.152 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.410 -3.302 5.329 1.00 0.00 H new ATOM 0 HE ARG A 59 10.899 -4.034 2.984 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.075 -4.048 6.511 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.139 -5.457 6.568 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.267 -5.843 3.065 1.00 0.00 H new ATOM 0 HH22 ARG A 59 12.811 -6.469 4.625 1.00 0.00 H new ATOM 823 N GLY A 60 6.788 1.354 3.980 1.00 0.00 N ATOM 824 CA GLY A 60 6.082 2.473 4.578 1.00 0.00 C ATOM 825 C GLY A 60 4.584 2.251 4.634 1.00 0.00 C ATOM 826 O GLY A 60 4.080 1.241 4.141 1.00 0.00 O ATOM 0 H GLY A 60 6.281 0.469 3.996 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.459 2.639 5.587 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.291 3.377 4.007 1.00 0.00 H new ATOM 830 N LEU A 61 3.870 3.195 5.236 1.00 0.00 N ATOM 831 CA LEU A 61 2.419 3.097 5.357 1.00 0.00 C ATOM 832 C LEU A 61 1.733 3.571 4.079 1.00 0.00 C ATOM 833 O LEU A 61 2.050 4.637 3.550 1.00 0.00 O ATOM 834 CB LEU A 61 1.930 3.923 6.548 1.00 0.00 C ATOM 835 CG LEU A 61 2.177 3.318 7.930 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.726 4.277 9.021 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.462 1.981 8.064 1.00 0.00 C ATOM 0 H LEU A 61 4.272 4.037 5.648 1.00 0.00 H new ATOM 0 HA LEU A 61 2.162 2.050 5.519 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.412 4.900 6.510 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.859 4.091 6.433 1.00 0.00 H new ATOM 0 HG LEU A 61 3.248 3.147 8.044 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.910 3.829 9.998 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.284 5.210 8.939 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.661 4.480 8.909 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.650 1.566 9.054 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.390 2.126 7.928 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.833 1.292 7.305 1.00 0.00 H new ATOM 849 N VAL A 62 0.790 2.772 3.589 1.00 0.00 N ATOM 850 CA VAL A 62 0.057 3.111 2.375 1.00 0.00 C ATOM 851 C VAL A 62 -1.432 3.274 2.660 1.00 0.00 C ATOM 852 O VAL A 62 -1.967 2.732 3.627 1.00 0.00 O ATOM 853 CB VAL A 62 0.245 2.037 1.287 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.603 2.188 0.618 1.00 0.00 C ATOM 855 CG2 VAL A 62 0.085 0.645 1.880 1.00 0.00 C ATOM 0 H VAL A 62 0.516 1.886 4.014 1.00 0.00 H new ATOM 0 HA VAL A 62 0.461 4.057 2.015 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.525 2.174 0.528 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.719 1.421 -0.148 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.674 3.174 0.158 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.390 2.078 1.364 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.221 -0.102 1.098 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.832 0.494 2.660 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.912 0.544 2.308 1.00 0.00 H new ATOM 865 N PRO A 63 -2.119 4.040 1.799 1.00 0.00 N ATOM 866 CA PRO A 63 -3.556 4.292 1.937 1.00 0.00 C ATOM 867 C PRO A 63 -4.392 3.049 1.651 1.00 0.00 C ATOM 868 O PRO A 63 -4.248 2.420 0.603 1.00 0.00 O ATOM 869 CB PRO A 63 -3.829 5.373 0.888 1.00 0.00 C ATOM 870 CG PRO A 63 -2.756 5.192 -0.130 1.00 0.00 C ATOM 871 CD PRO A 63 -1.545 4.718 0.625 1.00 0.00 C ATOM 0 HA PRO A 63 -3.823 4.587 2.952 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.818 5.255 0.446 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -3.793 6.370 1.328 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.054 4.465 -0.886 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.550 6.127 -0.651 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -0.938 4.039 0.026 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.902 5.549 0.915 1.00 0.00 H new ATOM 879 N ALA A 64 -5.267 2.701 2.589 1.00 0.00 N ATOM 880 CA ALA A 64 -6.128 1.535 2.437 1.00 0.00 C ATOM 881 C ALA A 64 -7.437 1.906 1.747 1.00 0.00 C ATOM 882 O ALA A 64 -8.374 1.109 1.704 1.00 0.00 O ATOM 883 CB ALA A 64 -6.404 0.902 3.793 1.00 0.00 C ATOM 0 H ALA A 64 -5.398 3.211 3.463 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.610 0.810 1.809 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.048 0.032 3.664 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.463 0.592 4.248 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.898 1.627 4.439 1.00 0.00 H new ATOM 889 N HIS A 65 -7.494 3.120 1.210 1.00 0.00 N ATOM 890 CA HIS A 65 -8.689 3.596 0.522 1.00 0.00 C ATOM 891 C HIS A 65 -8.398 3.862 -0.952 1.00 0.00 C ATOM 892 O HIS A 65 -9.296 3.807 -1.793 1.00 0.00 O ATOM 893 CB HIS A 65 -9.213 4.869 1.187 1.00 0.00 C ATOM 894 CG HIS A 65 -8.193 5.961 1.278 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.156 5.949 2.186 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.054 7.104 0.566 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.424 7.037 2.030 1.00 0.00 C ATOM 898 NE2 HIS A 65 -6.947 7.755 1.053 1.00 0.00 N ATOM 0 H HIS A 65 -6.727 3.792 1.238 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.450 2.819 0.590 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.074 5.233 0.627 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.564 4.627 2.190 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -8.694 7.441 -0.236 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.547 7.296 2.604 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.587 8.648 0.715 1.00 0.00 H new ATOM 906 N LEU A 66 -7.138 4.150 -1.259 1.00 0.00 N ATOM 907 CA LEU A 66 -6.728 4.425 -2.632 1.00 0.00 C ATOM 908 C LEU A 66 -6.420 3.130 -3.377 1.00 0.00 C ATOM 909 O LEU A 66 -6.588 3.048 -4.595 1.00 0.00 O ATOM 910 CB LEU A 66 -5.501 5.339 -2.645 1.00 0.00 C ATOM 911 CG LEU A 66 -5.676 6.706 -1.982 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.352 7.453 -1.944 1.00 0.00 C ATOM 913 CD2 LEU A 66 -6.731 7.522 -2.714 1.00 0.00 C ATOM 0 H LEU A 66 -6.382 4.199 -0.576 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.552 4.927 -3.139 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.681 4.820 -2.150 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.200 5.496 -3.681 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.012 6.552 -0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.495 8.424 -1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.624 6.875 -1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.986 7.597 -2.961 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -6.842 8.492 -2.229 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.424 7.668 -3.750 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.683 6.992 -2.689 1.00 0.00 H new ATOM 925 N LEU A 67 -5.970 2.121 -2.640 1.00 0.00 N ATOM 926 CA LEU A 67 -5.640 0.829 -3.231 1.00 0.00 C ATOM 927 C LEU A 67 -6.896 0.123 -3.731 1.00 0.00 C ATOM 928 O LEU A 67 -8.014 0.499 -3.379 1.00 0.00 O ATOM 929 CB LEU A 67 -4.919 -0.052 -2.209 1.00 0.00 C ATOM 930 CG LEU A 67 -3.492 0.365 -1.851 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.882 -0.614 -0.860 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.635 0.463 -3.105 1.00 0.00 C ATOM 0 H LEU A 67 -5.825 2.173 -1.632 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.980 1.003 -4.081 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.511 -0.071 -1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.893 -1.072 -2.593 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.528 1.348 -1.382 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.867 -0.301 -0.617 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.483 -0.633 0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.859 -1.611 -1.301 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.623 0.761 -2.832 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.606 -0.506 -3.603 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.062 1.205 -3.780 1.00 0.00 H new ATOM 944 N ASP A 68 -6.704 -0.903 -4.553 1.00 0.00 N ATOM 945 CA ASP A 68 -7.821 -1.664 -5.100 1.00 0.00 C ATOM 946 C ASP A 68 -7.550 -3.163 -5.017 1.00 0.00 C ATOM 947 O ASP A 68 -6.447 -3.623 -5.317 1.00 0.00 O ATOM 948 CB ASP A 68 -8.080 -1.260 -6.552 1.00 0.00 C ATOM 949 CG ASP A 68 -9.479 -1.618 -7.013 1.00 0.00 C ATOM 950 OD1 ASP A 68 -10.395 -0.790 -6.826 1.00 0.00 O ATOM 951 OD2 ASP A 68 -9.659 -2.727 -7.559 1.00 0.00 O ATOM 0 H ASP A 68 -5.785 -1.227 -4.855 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.706 -1.439 -4.505 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.929 -0.186 -6.659 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.351 -1.750 -7.198 1.00 0.00 H new ATOM 956 N HIS A 69 -8.562 -3.921 -4.606 1.00 0.00 N ATOM 957 CA HIS A 69 -8.432 -5.369 -4.483 1.00 0.00 C ATOM 958 C HIS A 69 -8.540 -6.042 -5.848 1.00 0.00 C ATOM 959 O HIS A 69 -9.632 -6.179 -6.398 1.00 0.00 O ATOM 960 CB HIS A 69 -9.505 -5.920 -3.543 1.00 0.00 C ATOM 961 CG HIS A 69 -9.475 -5.308 -2.176 1.00 0.00 C ATOM 962 ND1 HIS A 69 -9.876 -4.014 -1.922 1.00 0.00 N ATOM 963 CD2 HIS A 69 -9.090 -5.822 -0.985 1.00 0.00 C ATOM 964 CE1 HIS A 69 -9.738 -3.758 -0.633 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.263 -4.839 -0.042 1.00 0.00 N ATOM 0 H HIS A 69 -9.481 -3.557 -4.353 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.448 -5.587 -4.067 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.486 -5.751 -3.986 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.378 -6.999 -3.452 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -8.716 -6.820 -0.809 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -9.974 -2.823 -0.146 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.058 -4.929 0.953 1.00 0.00 H new ATOM 973 N MET A 70 -7.400 -6.459 -6.388 1.00 0.00 N ATOM 974 CA MET A 70 -7.367 -7.118 -7.689 1.00 0.00 C ATOM 975 C MET A 70 -8.291 -8.332 -7.706 1.00 0.00 C ATOM 976 O MET A 70 -8.692 -8.834 -6.656 1.00 0.00 O ATOM 977 CB MET A 70 -5.939 -7.545 -8.032 1.00 0.00 C ATOM 978 CG MET A 70 -5.129 -6.459 -8.721 1.00 0.00 C ATOM 979 SD MET A 70 -3.742 -7.119 -9.665 1.00 0.00 S ATOM 980 CE MET A 70 -2.402 -6.898 -8.498 1.00 0.00 C ATOM 0 H MET A 70 -6.487 -6.353 -5.946 1.00 0.00 H new ATOM 0 HA MET A 70 -7.716 -6.407 -8.438 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.428 -7.843 -7.117 1.00 0.00 H new ATOM 0 HB3 MET A 70 -5.976 -8.423 -8.676 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.780 -5.893 -9.387 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.754 -5.761 -7.973 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.858 -5.984 -8.737 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.807 -6.826 -7.489 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.724 -7.750 -8.557 1.00 0.00 H new