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 -138:sc= -1.58 (180deg=-5.97!) USER MOD Set 1.2: A 69 HIS : no HD1:sc= -0.148 K(o=-1.7,f=-3.4) USER MOD Set 2.1: A 45 MET CE :methyl 177:sc= -0.974 (180deg=-1.05) USER MOD Set 2.2: A 51 TYR OH : rot 40:sc= 0.133 USER MOD Single : A 8 LYS NZ :NH3+ -165:sc=-0.00797 (180deg=-0.191) USER MOD Single : A 16 TYR OH : rot 110:sc= -0.0334 USER MOD Single : A 40 MET CE :methyl -123:sc= -0.382 (180deg=-3.69!) USER MOD Single : A 42 TYR OH : rot 67:sc= 1.01 USER MOD Single : A 48 GLN : amide:sc= -0.164 K(o=-0.16,f=-1.8!) 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= -1.75 K(o=-1.7,f=-2.4) USER MOD Single : A 70 MET CE :methyl -103:sc= -1.68 (180deg=-1.9) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.402 -9.619 0.681 1.00 0.00 N ATOM 67 CA LYS A 8 -1.449 -9.292 -0.281 1.00 0.00 C ATOM 68 C LYS A 8 -0.928 -8.332 -1.346 1.00 0.00 C ATOM 69 O LYS A 8 0.018 -7.580 -1.108 1.00 0.00 O ATOM 70 CB LYS A 8 -2.652 -8.673 0.434 1.00 0.00 C ATOM 71 CG LYS A 8 -3.976 -8.945 -0.258 1.00 0.00 C ATOM 72 CD LYS A 8 -4.956 -7.801 -0.056 1.00 0.00 C ATOM 73 CE LYS A 8 -5.493 -7.771 1.367 1.00 0.00 C ATOM 74 NZ LYS A 8 -6.394 -8.924 1.644 1.00 0.00 N ATOM 0 HA LYS A 8 -1.760 -10.215 -0.770 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.697 -9.060 1.452 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.505 -7.596 0.508 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.806 -9.096 -1.324 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.408 -9.868 0.130 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.463 -6.855 -0.280 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.785 -7.903 -0.757 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.660 -7.784 2.070 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.034 -6.839 1.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.933 -8.742 2.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.052 -9.049 0.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.826 -9.787 1.763 1.00 0.00 H new ATOM 88 N ILE A 9 -1.552 -8.363 -2.518 1.00 0.00 N ATOM 89 CA ILE A 9 -1.153 -7.493 -3.618 1.00 0.00 C ATOM 90 C ILE A 9 -2.293 -6.567 -4.028 1.00 0.00 C ATOM 91 O ILE A 9 -3.376 -7.023 -4.392 1.00 0.00 O ATOM 92 CB ILE A 9 -0.702 -8.308 -4.845 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.302 -9.385 -4.428 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.097 -7.391 -5.897 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.783 -10.240 -5.579 1.00 0.00 C ATOM 0 H ILE A 9 -2.335 -8.981 -2.731 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.314 -6.896 -3.260 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.574 -8.799 -5.277 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.161 -8.907 -3.957 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.157 -10.027 -3.676 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.217 -7.982 -6.758 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.840 -6.658 -6.211 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.766 -6.875 -5.477 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.492 -10.981 -5.210 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.067 -10.746 -6.036 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.272 -9.609 -6.322 1.00 0.00 H new ATOM 107 N MET A 10 -2.039 -5.264 -3.969 1.00 0.00 N ATOM 108 CA MET A 10 -3.044 -4.273 -4.337 1.00 0.00 C ATOM 109 C MET A 10 -2.458 -3.233 -5.287 1.00 0.00 C ATOM 110 O MET A 10 -1.250 -2.998 -5.297 1.00 0.00 O ATOM 111 CB MET A 10 -3.596 -3.585 -3.087 1.00 0.00 C ATOM 112 CG MET A 10 -4.001 -4.556 -1.989 1.00 0.00 C ATOM 113 SD MET A 10 -5.734 -4.387 -1.519 1.00 0.00 S ATOM 114 CE MET A 10 -5.801 -2.650 -1.089 1.00 0.00 C ATOM 0 H MET A 10 -1.147 -4.870 -3.670 1.00 0.00 H new ATOM 0 HA MET A 10 -3.857 -4.789 -4.847 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.843 -2.901 -2.696 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.461 -2.983 -3.365 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.817 -5.576 -2.325 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.373 -4.391 -1.113 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.395 -2.522 -0.184 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.791 -2.279 -0.916 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.258 -2.090 -1.905 1.00 0.00 H new ATOM 124 N ILE A 11 -3.322 -2.613 -6.084 1.00 0.00 N ATOM 125 CA ILE A 11 -2.890 -1.598 -7.036 1.00 0.00 C ATOM 126 C ILE A 11 -3.458 -0.229 -6.677 1.00 0.00 C ATOM 127 O ILE A 11 -4.623 -0.110 -6.297 1.00 0.00 O ATOM 128 CB ILE A 11 -3.314 -1.956 -8.473 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.500 -3.146 -8.986 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.144 -0.755 -9.391 1.00 0.00 C ATOM 131 CD1 ILE A 11 -3.028 -3.725 -10.280 1.00 0.00 C ATOM 0 H ILE A 11 -4.325 -2.796 -6.089 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.802 -1.562 -6.985 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.367 -2.236 -8.466 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.466 -2.833 -9.132 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.492 -3.926 -8.225 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.448 -1.024 -10.403 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.763 0.067 -9.033 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.099 -0.446 -9.396 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.403 -4.564 -10.585 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.052 -4.069 -10.134 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.010 -2.959 -11.055 1.00 0.00 H new ATOM 143 N ALA A 12 -2.628 0.801 -6.801 1.00 0.00 N ATOM 144 CA ALA A 12 -3.049 2.163 -6.493 1.00 0.00 C ATOM 145 C ALA A 12 -4.035 2.681 -7.534 1.00 0.00 C ATOM 146 O ALA A 12 -3.640 3.094 -8.625 1.00 0.00 O ATOM 147 CB ALA A 12 -1.840 3.082 -6.404 1.00 0.00 C ATOM 0 H ALA A 12 -1.660 0.719 -7.112 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.554 2.151 -5.527 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.169 4.095 -6.174 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.172 2.730 -5.618 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.311 3.080 -7.357 1.00 0.00 H new ATOM 153 N ALA A 13 -5.319 2.657 -7.192 1.00 0.00 N ATOM 154 CA ALA A 13 -6.360 3.126 -8.097 1.00 0.00 C ATOM 155 C ALA A 13 -6.156 4.595 -8.454 1.00 0.00 C ATOM 156 O ALA A 13 -6.659 5.072 -9.472 1.00 0.00 O ATOM 157 CB ALA A 13 -7.733 2.918 -7.476 1.00 0.00 C ATOM 0 H ALA A 13 -5.663 2.317 -6.294 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.297 2.543 -9.016 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.501 3.273 -8.163 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.886 1.857 -7.278 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.798 3.475 -6.541 1.00 0.00 H new ATOM 163 N LEU A 14 -5.418 5.307 -7.610 1.00 0.00 N ATOM 164 CA LEU A 14 -5.149 6.723 -7.836 1.00 0.00 C ATOM 165 C LEU A 14 -3.712 7.070 -7.460 1.00 0.00 C ATOM 166 O LEU A 14 -3.042 6.312 -6.759 1.00 0.00 O ATOM 167 CB LEU A 14 -6.121 7.583 -7.027 1.00 0.00 C ATOM 168 CG LEU A 14 -7.607 7.373 -7.321 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.417 7.410 -6.034 1.00 0.00 C ATOM 170 CD2 LEU A 14 -8.111 8.423 -8.301 1.00 0.00 C ATOM 0 H LEU A 14 -4.995 4.927 -6.763 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.288 6.929 -8.897 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.950 7.391 -5.968 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.881 8.631 -7.204 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.732 6.390 -7.776 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.472 7.259 -6.263 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.074 6.620 -5.366 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.286 8.378 -5.549 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.170 8.258 -8.498 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.972 9.416 -7.874 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.552 8.348 -9.234 1.00 0.00 H new ATOM 182 N ASP A 15 -3.245 8.222 -7.930 1.00 0.00 N ATOM 183 CA ASP A 15 -1.889 8.672 -7.641 1.00 0.00 C ATOM 184 C ASP A 15 -1.816 9.331 -6.267 1.00 0.00 C ATOM 185 O ASP A 15 -2.569 10.260 -5.971 1.00 0.00 O ATOM 186 CB ASP A 15 -1.414 9.652 -8.715 1.00 0.00 C ATOM 187 CG ASP A 15 -0.301 10.556 -8.223 1.00 0.00 C ATOM 188 OD1 ASP A 15 0.832 10.061 -8.045 1.00 0.00 O ATOM 189 OD2 ASP A 15 -0.563 11.760 -8.016 1.00 0.00 O ATOM 0 H ASP A 15 -3.786 8.861 -8.513 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.236 7.799 -7.641 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.067 9.093 -9.584 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.255 10.262 -9.043 1.00 0.00 H new ATOM 194 N TYR A 16 -0.906 8.844 -5.430 1.00 0.00 N ATOM 195 CA TYR A 16 -0.738 9.383 -4.086 1.00 0.00 C ATOM 196 C TYR A 16 0.633 10.035 -3.928 1.00 0.00 C ATOM 197 O TYR A 16 1.662 9.414 -4.195 1.00 0.00 O ATOM 198 CB TYR A 16 -0.911 8.276 -3.045 1.00 0.00 C ATOM 199 CG TYR A 16 -1.059 8.792 -1.631 1.00 0.00 C ATOM 200 CD1 TYR A 16 -1.865 9.889 -1.352 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.393 8.183 -0.575 1.00 0.00 C ATOM 202 CE1 TYR A 16 -2.002 10.364 -0.062 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.526 8.650 0.718 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.331 9.742 0.970 1.00 0.00 C ATOM 205 OH TYR A 16 -1.466 10.211 2.256 1.00 0.00 O ATOM 0 H TYR A 16 -0.274 8.077 -5.659 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.503 10.144 -3.929 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.789 7.683 -3.300 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.051 7.608 -3.091 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.393 10.378 -2.157 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.240 7.329 -0.768 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.632 11.218 0.137 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.003 8.163 1.528 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.981 9.568 2.786 1.00 0.00 H new ATOM 215 N ASP A 17 0.637 11.289 -3.492 1.00 0.00 N ATOM 216 CA ASP A 17 1.880 12.027 -3.296 1.00 0.00 C ATOM 217 C ASP A 17 1.987 12.541 -1.864 1.00 0.00 C ATOM 218 O ASP A 17 1.823 13.731 -1.592 1.00 0.00 O ATOM 219 CB ASP A 17 1.965 13.195 -4.279 1.00 0.00 C ATOM 220 CG ASP A 17 3.225 14.017 -4.094 1.00 0.00 C ATOM 221 OD1 ASP A 17 4.329 13.455 -4.252 1.00 0.00 O ATOM 222 OD2 ASP A 17 3.107 15.223 -3.790 1.00 0.00 O ATOM 0 H ASP A 17 -0.206 11.817 -3.267 1.00 0.00 H new ATOM 0 HA ASP A 17 2.711 11.346 -3.481 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.932 12.811 -5.299 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.094 13.837 -4.152 1.00 0.00 H new ATOM 227 N PRO A 18 2.266 11.626 -0.925 1.00 0.00 N ATOM 228 CA PRO A 18 2.400 11.963 0.495 1.00 0.00 C ATOM 229 C PRO A 18 3.655 12.782 0.780 1.00 0.00 C ATOM 230 O PRO A 18 3.805 13.349 1.861 1.00 0.00 O ATOM 231 CB PRO A 18 2.487 10.596 1.178 1.00 0.00 C ATOM 232 CG PRO A 18 3.018 9.681 0.129 1.00 0.00 C ATOM 233 CD PRO A 18 2.474 10.190 -1.177 1.00 0.00 C ATOM 0 HA PRO A 18 1.572 12.579 0.848 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.146 10.628 2.046 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.510 10.268 1.532 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.108 9.682 0.125 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.701 8.654 0.310 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.174 10.023 -1.996 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.543 9.691 -1.446 1.00 0.00 H new ATOM 368 N ARG A 30 4.488 8.184 4.577 1.00 0.00 N ATOM 369 CA ARG A 30 3.809 7.239 3.698 1.00 0.00 C ATOM 370 C ARG A 30 4.566 7.079 2.383 1.00 0.00 C ATOM 371 O ARG A 30 5.490 7.839 2.090 1.00 0.00 O ATOM 372 CB ARG A 30 2.378 7.705 3.422 1.00 0.00 C ATOM 373 CG ARG A 30 1.497 7.733 4.660 1.00 0.00 C ATOM 374 CD ARG A 30 0.470 8.852 4.588 1.00 0.00 C ATOM 375 NE ARG A 30 -0.260 9.007 5.843 1.00 0.00 N ATOM 376 CZ ARG A 30 -0.997 10.073 6.138 1.00 0.00 C ATOM 377 NH1 ARG A 30 -1.101 11.071 5.271 1.00 0.00 N ATOM 378 NH2 ARG A 30 -1.632 10.141 7.301 1.00 0.00 N ATOM 0 HA ARG A 30 3.779 6.272 4.200 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.408 8.703 2.985 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.927 7.046 2.680 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.987 6.776 4.766 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.118 7.864 5.547 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.971 9.788 4.342 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.234 8.646 3.782 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.201 8.256 6.531 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.615 11.021 4.376 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.667 11.888 5.499 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.555 9.375 7.970 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.197 10.960 7.526 1.00 0.00 H new ATOM 392 N LEU A 31 4.168 6.087 1.595 1.00 0.00 N ATOM 393 CA LEU A 31 4.809 5.826 0.311 1.00 0.00 C ATOM 394 C LEU A 31 3.993 6.416 -0.835 1.00 0.00 C ATOM 395 O LEU A 31 2.766 6.327 -0.846 1.00 0.00 O ATOM 396 CB LEU A 31 4.987 4.321 0.103 1.00 0.00 C ATOM 397 CG LEU A 31 5.901 3.609 1.101 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.815 2.101 0.921 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.337 4.085 0.942 1.00 0.00 C ATOM 0 H LEU A 31 3.404 5.450 1.822 1.00 0.00 H new ATOM 0 HA LEU A 31 5.789 6.304 0.319 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.004 3.851 0.141 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.380 4.157 -0.900 1.00 0.00 H new ATOM 0 HG LEU A 31 5.567 3.854 2.109 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.472 1.611 1.639 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.789 1.773 1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.123 1.837 -0.091 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.973 3.568 1.660 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.682 3.870 -0.069 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.386 5.159 1.121 1.00 0.00 H new ATOM 411 N ALA A 32 4.684 7.017 -1.798 1.00 0.00 N ATOM 412 CA ALA A 32 4.024 7.618 -2.951 1.00 0.00 C ATOM 413 C ALA A 32 3.629 6.557 -3.972 1.00 0.00 C ATOM 414 O ALA A 32 4.486 5.887 -4.550 1.00 0.00 O ATOM 415 CB ALA A 32 4.928 8.660 -3.592 1.00 0.00 C ATOM 0 H ALA A 32 5.701 7.101 -1.803 1.00 0.00 H new ATOM 0 HA ALA A 32 3.114 8.107 -2.604 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.423 9.101 -4.452 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.156 9.440 -2.866 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.854 8.187 -3.919 1.00 0.00 H new ATOM 421 N LEU A 33 2.327 6.408 -4.189 1.00 0.00 N ATOM 422 CA LEU A 33 1.817 5.427 -5.141 1.00 0.00 C ATOM 423 C LEU A 33 1.388 6.101 -6.441 1.00 0.00 C ATOM 424 O LEU A 33 1.119 7.302 -6.469 1.00 0.00 O ATOM 425 CB LEU A 33 0.638 4.664 -4.536 1.00 0.00 C ATOM 426 CG LEU A 33 0.854 4.101 -3.130 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.438 3.507 -2.589 1.00 0.00 C ATOM 428 CD2 LEU A 33 1.960 3.057 -3.138 1.00 0.00 C ATOM 0 H LEU A 33 1.605 6.954 -3.719 1.00 0.00 H new ATOM 0 HA LEU A 33 2.620 4.724 -5.365 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.225 5.329 -4.511 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.385 3.839 -5.201 1.00 0.00 H new ATOM 0 HG LEU A 33 1.157 4.918 -2.475 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.265 3.111 -1.588 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.204 4.281 -2.546 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.771 2.703 -3.245 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.100 2.667 -2.130 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.686 2.242 -3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.888 3.513 -3.483 1.00 0.00 H new ATOM 440 N ARG A 34 1.325 5.320 -7.514 1.00 0.00 N ATOM 441 CA ARG A 34 0.928 5.841 -8.816 1.00 0.00 C ATOM 442 C ARG A 34 -0.187 4.994 -9.423 1.00 0.00 C ATOM 443 O ARG A 34 -0.276 3.793 -9.169 1.00 0.00 O ATOM 444 CB ARG A 34 2.129 5.877 -9.763 1.00 0.00 C ATOM 445 CG ARG A 34 1.921 6.768 -10.977 1.00 0.00 C ATOM 446 CD ARG A 34 2.496 8.158 -10.753 1.00 0.00 C ATOM 447 NE ARG A 34 3.909 8.230 -11.115 1.00 0.00 N ATOM 448 CZ ARG A 34 4.345 8.276 -12.369 1.00 0.00 C ATOM 449 NH1 ARG A 34 3.482 8.259 -13.375 1.00 0.00 N ATOM 450 NH2 ARG A 34 5.647 8.341 -12.619 1.00 0.00 N ATOM 0 H ARG A 34 1.544 4.324 -7.507 1.00 0.00 H new ATOM 0 HA ARG A 34 0.555 6.855 -8.675 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.004 6.224 -9.214 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.346 4.863 -10.100 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.393 6.314 -11.848 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.856 6.845 -11.195 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.933 8.882 -11.342 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.375 8.436 -9.706 1.00 0.00 H new ATOM 0 HE ARG A 34 4.599 8.246 -10.364 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.481 8.211 -13.187 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.819 8.294 -14.337 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.314 8.356 -11.848 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.980 8.376 -13.582 1.00 0.00 H new ATOM 464 N ALA A 35 -1.034 5.628 -10.227 1.00 0.00 N ATOM 465 CA ALA A 35 -2.141 4.933 -10.871 1.00 0.00 C ATOM 466 C ALA A 35 -1.657 3.683 -11.598 1.00 0.00 C ATOM 467 O ALA A 35 -1.071 3.768 -12.676 1.00 0.00 O ATOM 468 CB ALA A 35 -2.857 5.864 -11.839 1.00 0.00 C ATOM 0 H ALA A 35 -0.974 6.622 -10.448 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.842 4.622 -10.096 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.682 5.332 -12.313 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.246 6.725 -11.295 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.157 6.203 -12.603 1.00 0.00 H new ATOM 474 N GLY A 36 -1.905 2.522 -10.999 1.00 0.00 N ATOM 475 CA GLY A 36 -1.486 1.271 -11.604 1.00 0.00 C ATOM 476 C GLY A 36 -0.196 0.742 -11.007 1.00 0.00 C ATOM 477 O GLY A 36 0.541 0.004 -11.661 1.00 0.00 O ATOM 0 H GLY A 36 -2.388 2.426 -10.106 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.273 0.528 -11.477 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.354 1.416 -12.676 1.00 0.00 H new ATOM 481 N ASP A 37 0.077 1.120 -9.763 1.00 0.00 N ATOM 482 CA ASP A 37 1.286 0.679 -9.079 1.00 0.00 C ATOM 483 C ASP A 37 1.004 -0.540 -8.207 1.00 0.00 C ATOM 484 O ASP A 37 0.445 -0.421 -7.117 1.00 0.00 O ATOM 485 CB ASP A 37 1.855 1.812 -8.223 1.00 0.00 C ATOM 486 CG ASP A 37 2.820 2.692 -8.993 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.881 2.560 -10.233 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.513 3.512 -8.356 1.00 0.00 O ATOM 0 H ASP A 37 -0.523 1.731 -9.208 1.00 0.00 H new ATOM 0 HA ASP A 37 2.020 0.400 -9.835 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.036 2.422 -7.843 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.365 1.389 -7.358 1.00 0.00 H new ATOM 493 N VAL A 38 1.392 -1.714 -8.697 1.00 0.00 N ATOM 494 CA VAL A 38 1.181 -2.956 -7.963 1.00 0.00 C ATOM 495 C VAL A 38 2.075 -3.025 -6.730 1.00 0.00 C ATOM 496 O VAL A 38 3.245 -3.399 -6.819 1.00 0.00 O ATOM 497 CB VAL A 38 1.452 -4.185 -8.850 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.275 -5.469 -8.054 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.542 -4.174 -10.069 1.00 0.00 C ATOM 0 H VAL A 38 1.854 -1.830 -9.599 1.00 0.00 H new ATOM 0 HA VAL A 38 0.137 -2.966 -7.651 1.00 0.00 H new ATOM 0 HB VAL A 38 2.485 -4.140 -9.196 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.471 -6.326 -8.698 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.973 -5.477 -7.217 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.254 -5.525 -7.676 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.748 -5.050 -10.684 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.499 -4.194 -9.746 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.724 -3.271 -10.651 1.00 0.00 H new ATOM 509 N VAL A 39 1.517 -2.663 -5.579 1.00 0.00 N ATOM 510 CA VAL A 39 2.263 -2.685 -4.327 1.00 0.00 C ATOM 511 C VAL A 39 1.858 -3.877 -3.467 1.00 0.00 C ATOM 512 O VAL A 39 0.701 -4.295 -3.473 1.00 0.00 O ATOM 513 CB VAL A 39 2.048 -1.390 -3.523 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.574 -1.199 -3.200 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.883 -1.408 -2.251 1.00 0.00 C ATOM 0 H VAL A 39 0.550 -2.351 -5.488 1.00 0.00 H new ATOM 0 HA VAL A 39 3.318 -2.771 -4.589 1.00 0.00 H new ATOM 0 HB VAL A 39 2.373 -0.547 -4.133 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.442 -0.278 -2.631 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.003 -1.138 -4.127 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.218 -2.044 -2.610 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.719 -0.485 -1.695 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.591 -2.259 -1.636 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.938 -1.493 -2.510 1.00 0.00 H new ATOM 525 N MET A 40 2.820 -4.421 -2.728 1.00 0.00 N ATOM 526 CA MET A 40 2.563 -5.565 -1.861 1.00 0.00 C ATOM 527 C MET A 40 2.453 -5.128 -0.404 1.00 0.00 C ATOM 528 O MET A 40 3.322 -4.423 0.110 1.00 0.00 O ATOM 529 CB MET A 40 3.673 -6.606 -2.012 1.00 0.00 C ATOM 530 CG MET A 40 3.574 -7.749 -1.015 1.00 0.00 C ATOM 531 SD MET A 40 4.259 -9.290 -1.654 1.00 0.00 S ATOM 532 CE MET A 40 2.763 -10.154 -2.127 1.00 0.00 C ATOM 0 H MET A 40 3.784 -4.088 -2.712 1.00 0.00 H new ATOM 0 HA MET A 40 1.615 -6.011 -2.160 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.643 -7.013 -3.023 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.639 -6.115 -1.894 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.099 -7.474 -0.100 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.529 -7.904 -0.748 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.717 -11.112 -1.610 1.00 0.00 H new ATOM 0 HE2 MET A 40 1.895 -9.553 -1.856 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.765 -10.323 -3.204 1.00 0.00 H new ATOM 542 N VAL A 41 1.380 -5.552 0.257 1.00 0.00 N ATOM 543 CA VAL A 41 1.158 -5.205 1.656 1.00 0.00 C ATOM 544 C VAL A 41 1.226 -6.441 2.546 1.00 0.00 C ATOM 545 O VAL A 41 1.364 -7.563 2.058 1.00 0.00 O ATOM 546 CB VAL A 41 -0.206 -4.518 1.854 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.220 -3.155 1.179 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.327 -5.397 1.322 1.00 0.00 C ATOM 0 H VAL A 41 0.651 -6.136 -0.154 1.00 0.00 H new ATOM 0 HA VAL A 41 1.950 -4.512 1.940 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.367 -4.370 2.922 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.192 -2.684 1.329 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.558 -2.527 1.612 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.037 -3.276 0.111 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.284 -4.896 1.470 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.173 -5.579 0.258 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.329 -6.347 1.856 1.00 0.00 H new ATOM 558 N TYR A 42 1.128 -6.228 3.853 1.00 0.00 N ATOM 559 CA TYR A 42 1.181 -7.324 4.813 1.00 0.00 C ATOM 560 C TYR A 42 0.315 -7.023 6.032 1.00 0.00 C ATOM 561 O TYR A 42 0.251 -5.886 6.497 1.00 0.00 O ATOM 562 CB TYR A 42 2.625 -7.580 5.249 1.00 0.00 C ATOM 563 CG TYR A 42 3.559 -7.887 4.101 1.00 0.00 C ATOM 564 CD1 TYR A 42 3.667 -9.177 3.594 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.334 -6.889 3.523 1.00 0.00 C ATOM 566 CE1 TYR A 42 4.520 -9.463 2.545 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.188 -7.166 2.473 1.00 0.00 C ATOM 568 CZ TYR A 42 5.278 -8.454 1.988 1.00 0.00 C ATOM 569 OH TYR A 42 6.128 -8.734 0.943 1.00 0.00 O ATOM 0 H TYR A 42 1.011 -5.306 4.273 1.00 0.00 H new ATOM 0 HA TYR A 42 0.792 -8.218 4.326 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.995 -6.705 5.783 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.641 -8.413 5.952 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.074 -9.969 4.027 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.268 -5.880 3.901 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.593 -10.471 2.163 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.782 -6.378 2.034 1.00 0.00 H new ATOM 0 HH TYR A 42 5.604 -8.988 0.155 1.00 0.00 H new ATOM 579 N GLY A 43 -0.351 -8.053 6.546 1.00 0.00 N ATOM 580 CA GLY A 43 -1.204 -7.880 7.707 1.00 0.00 C ATOM 581 C GLY A 43 -2.274 -6.828 7.489 1.00 0.00 C ATOM 582 O GLY A 43 -2.373 -6.225 6.420 1.00 0.00 O ATOM 0 H GLY A 43 -0.315 -9.004 6.179 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.678 -8.831 7.951 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.593 -7.600 8.565 1.00 0.00 H new ATOM 586 N PRO A 44 -3.100 -6.596 8.519 1.00 0.00 N ATOM 587 CA PRO A 44 -4.184 -5.611 8.459 1.00 0.00 C ATOM 588 C PRO A 44 -3.663 -4.178 8.428 1.00 0.00 C ATOM 589 O PRO A 44 -2.458 -3.948 8.323 1.00 0.00 O ATOM 590 CB PRO A 44 -4.968 -5.866 9.748 1.00 0.00 C ATOM 591 CG PRO A 44 -3.977 -6.473 10.681 1.00 0.00 C ATOM 592 CD PRO A 44 -3.041 -7.279 9.823 1.00 0.00 C ATOM 0 HA PRO A 44 -4.781 -5.717 7.553 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.377 -4.940 10.152 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.810 -6.536 9.573 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.437 -5.703 11.231 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.472 -7.105 11.419 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -2.029 -7.285 10.228 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.360 -8.318 9.747 1.00 0.00 H new ATOM 600 N MET A 45 -4.577 -3.218 8.520 1.00 0.00 N ATOM 601 CA MET A 45 -4.209 -1.807 8.504 1.00 0.00 C ATOM 602 C MET A 45 -4.215 -1.228 9.915 1.00 0.00 C ATOM 603 O MET A 45 -4.533 -1.923 10.880 1.00 0.00 O ATOM 604 CB MET A 45 -5.167 -1.018 7.611 1.00 0.00 C ATOM 605 CG MET A 45 -6.606 -1.030 8.103 1.00 0.00 C ATOM 606 SD MET A 45 -7.620 -2.255 7.255 1.00 0.00 S ATOM 607 CE MET A 45 -8.089 -1.347 5.784 1.00 0.00 C ATOM 0 H MET A 45 -5.578 -3.391 8.606 1.00 0.00 H new ATOM 0 HA MET A 45 -3.199 -1.725 8.101 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.823 0.014 7.545 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.133 -1.430 6.602 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.618 -1.233 9.174 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.043 -0.041 7.961 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.677 -1.992 5.130 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.683 -0.478 6.067 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.193 -1.018 5.258 1.00 0.00 H new ATOM 617 N ASP A 46 -3.863 0.048 10.027 1.00 0.00 N ATOM 618 CA ASP A 46 -3.829 0.722 11.320 1.00 0.00 C ATOM 619 C ASP A 46 -5.194 1.312 11.661 1.00 0.00 C ATOM 620 O ASP A 46 -6.183 1.049 10.977 1.00 0.00 O ATOM 621 CB ASP A 46 -2.769 1.824 11.317 1.00 0.00 C ATOM 622 CG ASP A 46 -2.032 1.922 12.639 1.00 0.00 C ATOM 623 OD1 ASP A 46 -1.585 0.873 13.148 1.00 0.00 O ATOM 624 OD2 ASP A 46 -1.903 3.048 13.164 1.00 0.00 O ATOM 0 H ASP A 46 -3.597 0.637 9.238 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.572 -0.016 12.080 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.052 1.633 10.518 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.244 2.780 11.097 1.00 0.00 H new ATOM 629 N ASP A 47 -5.239 2.109 12.722 1.00 0.00 N ATOM 630 CA ASP A 47 -6.482 2.737 13.155 1.00 0.00 C ATOM 631 C ASP A 47 -6.932 3.798 12.155 1.00 0.00 C ATOM 632 O ASP A 47 -8.128 4.006 11.952 1.00 0.00 O ATOM 633 CB ASP A 47 -6.308 3.364 14.539 1.00 0.00 C ATOM 634 CG ASP A 47 -7.617 3.468 15.296 1.00 0.00 C ATOM 635 OD1 ASP A 47 -8.418 2.512 15.231 1.00 0.00 O ATOM 636 OD2 ASP A 47 -7.840 4.505 15.955 1.00 0.00 O ATOM 0 H ASP A 47 -4.429 2.336 13.299 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.250 1.965 13.209 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.603 2.768 15.119 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.873 4.358 14.432 1.00 0.00 H new ATOM 641 N GLN A 48 -5.965 4.466 11.535 1.00 0.00 N ATOM 642 CA GLN A 48 -6.262 5.507 10.558 1.00 0.00 C ATOM 643 C GLN A 48 -6.738 4.899 9.242 1.00 0.00 C ATOM 644 O GLN A 48 -7.469 5.533 8.483 1.00 0.00 O ATOM 645 CB GLN A 48 -5.026 6.375 10.314 1.00 0.00 C ATOM 646 CG GLN A 48 -4.783 7.407 11.404 1.00 0.00 C ATOM 647 CD GLN A 48 -3.888 6.887 12.511 1.00 0.00 C ATOM 648 OE1 GLN A 48 -3.068 5.995 12.295 1.00 0.00 O ATOM 649 NE2 GLN A 48 -4.042 7.443 13.707 1.00 0.00 N ATOM 0 H GLN A 48 -4.970 4.305 11.691 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.061 6.130 10.960 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.150 5.731 10.233 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -5.135 6.887 9.358 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.331 8.295 10.963 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.739 7.713 11.829 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.734 8.180 13.841 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -3.468 7.133 14.491 1.00 0.00 H new ATOM 658 N GLY A 49 -6.318 3.666 8.980 1.00 0.00 N ATOM 659 CA GLY A 49 -6.711 2.993 7.755 1.00 0.00 C ATOM 660 C GLY A 49 -5.580 2.913 6.749 1.00 0.00 C ATOM 661 O GLY A 49 -5.792 3.100 5.550 1.00 0.00 O ATOM 0 H GLY A 49 -5.713 3.120 9.594 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.055 1.986 7.992 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.554 3.521 7.308 1.00 0.00 H new ATOM 665 N PHE A 50 -4.375 2.637 7.236 1.00 0.00 N ATOM 666 CA PHE A 50 -3.206 2.536 6.370 1.00 0.00 C ATOM 667 C PHE A 50 -2.625 1.125 6.403 1.00 0.00 C ATOM 668 O PHE A 50 -2.546 0.499 7.460 1.00 0.00 O ATOM 669 CB PHE A 50 -2.140 3.548 6.797 1.00 0.00 C ATOM 670 CG PHE A 50 -2.397 4.938 6.290 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.294 5.771 6.938 1.00 0.00 C ATOM 672 CD2 PHE A 50 -1.741 5.412 5.165 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.533 7.051 6.475 1.00 0.00 C ATOM 674 CE2 PHE A 50 -1.975 6.691 4.698 1.00 0.00 C ATOM 675 CZ PHE A 50 -2.873 7.511 5.353 1.00 0.00 C ATOM 0 H PHE A 50 -4.182 2.479 8.225 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.520 2.757 5.350 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.087 3.571 7.885 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.167 3.213 6.438 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.813 5.416 7.816 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.039 4.775 4.648 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.235 7.690 6.990 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.456 7.049 3.821 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.059 8.510 4.988 1.00 0.00 H new ATOM 685 N TYR A 51 -2.221 0.631 5.238 1.00 0.00 N ATOM 686 CA TYR A 51 -1.651 -0.707 5.132 1.00 0.00 C ATOM 687 C TYR A 51 -0.127 -0.653 5.153 1.00 0.00 C ATOM 688 O TYR A 51 0.473 0.386 4.874 1.00 0.00 O ATOM 689 CB TYR A 51 -2.130 -1.388 3.848 1.00 0.00 C ATOM 690 CG TYR A 51 -3.479 -2.056 3.985 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.729 -2.960 5.010 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.505 -1.783 3.088 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.960 -3.574 5.138 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.740 -2.391 3.209 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.962 -3.286 4.235 1.00 0.00 C ATOM 696 OH TYR A 51 -7.190 -3.894 4.360 1.00 0.00 O ATOM 0 H TYR A 51 -2.278 1.137 4.354 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.988 -1.287 5.991 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.180 -0.647 3.050 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.394 -2.133 3.545 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.947 -3.187 5.719 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.334 -1.084 2.283 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.137 -4.275 5.940 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.527 -2.167 2.504 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.435 -3.944 5.307 1.00 0.00 H new ATOM 706 N TYR A 52 0.494 -1.779 5.487 1.00 0.00 N ATOM 707 CA TYR A 52 1.948 -1.861 5.548 1.00 0.00 C ATOM 708 C TYR A 52 2.503 -2.598 4.333 1.00 0.00 C ATOM 709 O TYR A 52 2.404 -3.821 4.235 1.00 0.00 O ATOM 710 CB TYR A 52 2.387 -2.567 6.831 1.00 0.00 C ATOM 711 CG TYR A 52 3.883 -2.552 7.049 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.602 -1.364 6.990 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.579 -3.725 7.314 1.00 0.00 C ATOM 714 CE1 TYR A 52 5.969 -1.345 7.188 1.00 0.00 C ATOM 715 CE2 TYR A 52 5.945 -3.716 7.514 1.00 0.00 C ATOM 716 CZ TYR A 52 6.636 -2.524 7.451 1.00 0.00 C ATOM 717 OH TYR A 52 7.998 -2.510 7.649 1.00 0.00 O ATOM 0 H TYR A 52 0.013 -2.648 5.720 1.00 0.00 H new ATOM 0 HA TYR A 52 2.344 -0.846 5.547 1.00 0.00 H new ATOM 0 HB2 TYR A 52 1.900 -2.092 7.682 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.043 -3.601 6.803 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.083 -0.439 6.786 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.042 -4.661 7.364 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.512 -0.413 7.137 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.470 -4.637 7.719 1.00 0.00 H new ATOM 0 HH TYR A 52 8.313 -3.422 7.824 1.00 0.00 H new ATOM 727 N GLY A 53 3.090 -1.844 3.408 1.00 0.00 N ATOM 728 CA GLY A 53 3.653 -2.442 2.211 1.00 0.00 C ATOM 729 C GLY A 53 4.865 -1.687 1.701 1.00 0.00 C ATOM 730 O GLY A 53 5.361 -0.777 2.365 1.00 0.00 O ATOM 0 H GLY A 53 3.186 -0.830 3.466 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.934 -3.474 2.422 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.892 -2.471 1.431 1.00 0.00 H new ATOM 734 N GLU A 54 5.343 -2.067 0.520 1.00 0.00 N ATOM 735 CA GLU A 54 6.506 -1.420 -0.076 1.00 0.00 C ATOM 736 C GLU A 54 6.421 -1.445 -1.599 1.00 0.00 C ATOM 737 O GLU A 54 6.021 -2.447 -2.194 1.00 0.00 O ATOM 738 CB GLU A 54 7.792 -2.107 0.386 1.00 0.00 C ATOM 739 CG GLU A 54 8.062 -3.428 -0.316 1.00 0.00 C ATOM 740 CD GLU A 54 9.307 -4.121 0.203 1.00 0.00 C ATOM 741 OE1 GLU A 54 10.420 -3.720 -0.195 1.00 0.00 O ATOM 742 OE2 GLU A 54 9.167 -5.065 1.009 1.00 0.00 O ATOM 0 H GLU A 54 4.943 -2.818 -0.042 1.00 0.00 H new ATOM 0 HA GLU A 54 6.520 -0.381 0.253 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.634 -1.436 0.216 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.735 -2.281 1.461 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.203 -4.086 -0.186 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.169 -3.251 -1.386 1.00 0.00 H new ATOM 749 N LEU A 55 6.799 -0.336 -2.226 1.00 0.00 N ATOM 750 CA LEU A 55 6.765 -0.230 -3.680 1.00 0.00 C ATOM 751 C LEU A 55 8.075 0.341 -4.215 1.00 0.00 C ATOM 752 O LEU A 55 8.462 1.458 -3.874 1.00 0.00 O ATOM 753 CB LEU A 55 5.595 0.651 -4.120 1.00 0.00 C ATOM 754 CG LEU A 55 5.440 0.859 -5.627 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.595 -0.250 -6.235 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.826 2.221 -5.917 1.00 0.00 C ATOM 0 H LEU A 55 7.132 0.502 -1.750 1.00 0.00 H new ATOM 0 HA LEU A 55 6.632 -1.231 -4.089 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.673 0.213 -3.737 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.704 1.627 -3.648 1.00 0.00 H new ATOM 0 HG LEU A 55 6.429 0.825 -6.083 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.496 -0.085 -7.308 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.076 -1.212 -6.059 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.607 -0.249 -5.775 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.723 2.352 -6.994 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.844 2.285 -5.448 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.471 3.003 -5.516 1.00 0.00 H new ATOM 768 N GLY A 56 8.753 -0.434 -5.056 1.00 0.00 N ATOM 769 CA GLY A 56 10.011 0.012 -5.626 1.00 0.00 C ATOM 770 C GLY A 56 11.201 -0.352 -4.761 1.00 0.00 C ATOM 771 O GLY A 56 12.347 -0.263 -5.200 1.00 0.00 O ATOM 0 H GLY A 56 8.454 -1.363 -5.353 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.135 -0.430 -6.614 1.00 0.00 H new ATOM 0 HA3 GLY A 56 9.982 1.093 -5.762 1.00 0.00 H new ATOM 775 N GLY A 57 10.929 -0.764 -3.526 1.00 0.00 N ATOM 776 CA GLY A 57 11.997 -1.136 -2.616 1.00 0.00 C ATOM 777 C GLY A 57 12.002 -0.296 -1.354 1.00 0.00 C ATOM 778 O GLY A 57 12.994 -0.263 -0.625 1.00 0.00 O ATOM 0 H GLY A 57 9.989 -0.847 -3.140 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.893 -2.187 -2.349 1.00 0.00 H new ATOM 0 HA3 GLY A 57 12.956 -1.030 -3.123 1.00 0.00 H new ATOM 782 N HIS A 58 10.891 0.386 -1.095 1.00 0.00 N ATOM 783 CA HIS A 58 10.771 1.231 0.088 1.00 0.00 C ATOM 784 C HIS A 58 9.509 0.889 0.874 1.00 0.00 C ATOM 785 O HIS A 58 8.402 0.926 0.336 1.00 0.00 O ATOM 786 CB HIS A 58 10.753 2.706 -0.313 1.00 0.00 C ATOM 787 CG HIS A 58 12.025 3.169 -0.952 1.00 0.00 C ATOM 788 ND1 HIS A 58 13.026 3.814 -0.255 1.00 0.00 N ATOM 789 CD2 HIS A 58 12.459 3.076 -2.231 1.00 0.00 C ATOM 790 CE1 HIS A 58 14.019 4.099 -1.079 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.700 3.661 -2.284 1.00 0.00 N ATOM 0 H HIS A 58 10.061 0.370 -1.688 1.00 0.00 H new ATOM 0 HA HIS A 58 11.636 1.047 0.726 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.927 2.876 -1.003 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.559 3.312 0.572 1.00 0.00 H new ATOM 0 HD2 HIS A 58 11.928 2.625 -3.056 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.936 4.604 -0.813 1.00 0.00 H new ATOM 0 HE2 HIS A 58 14.281 3.744 -3.118 1.00 0.00 H new ATOM 799 N ARG A 59 9.683 0.557 2.149 1.00 0.00 N ATOM 800 CA ARG A 59 8.558 0.207 3.008 1.00 0.00 C ATOM 801 C ARG A 59 7.932 1.456 3.620 1.00 0.00 C ATOM 802 O ARG A 59 8.593 2.483 3.773 1.00 0.00 O ATOM 803 CB ARG A 59 9.012 -0.745 4.117 1.00 0.00 C ATOM 804 CG ARG A 59 9.169 -2.185 3.657 1.00 0.00 C ATOM 805 CD ARG A 59 10.066 -2.975 4.596 1.00 0.00 C ATOM 806 NE ARG A 59 10.807 -4.021 3.896 1.00 0.00 N ATOM 807 CZ ARG A 59 11.529 -4.950 4.513 1.00 0.00 C ATOM 808 NH1 ARG A 59 11.606 -4.963 5.836 1.00 0.00 N ATOM 809 NH2 ARG A 59 12.175 -5.868 3.806 1.00 0.00 N ATOM 0 H ARG A 59 10.592 0.523 2.610 1.00 0.00 H new ATOM 0 HA ARG A 59 7.807 -0.292 2.395 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.963 -0.395 4.518 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.290 -0.710 4.933 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.189 -2.660 3.603 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.588 -2.203 2.651 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.768 -2.297 5.082 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.460 -3.425 5.383 1.00 0.00 H new ATOM 0 HE ARG A 59 10.768 -4.039 2.877 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.110 -4.259 6.383 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.161 -5.677 6.308 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.118 -5.861 2.788 1.00 0.00 H new ATOM 0 HH22 ARG A 59 12.729 -6.581 4.281 1.00 0.00 H new ATOM 823 N GLY A 60 6.653 1.361 3.969 1.00 0.00 N ATOM 824 CA GLY A 60 5.959 2.491 4.560 1.00 0.00 C ATOM 825 C GLY A 60 4.456 2.297 4.587 1.00 0.00 C ATOM 826 O GLY A 60 3.930 1.367 3.975 1.00 0.00 O ATOM 0 H GLY A 60 6.085 0.522 3.853 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.321 2.645 5.577 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.196 3.394 3.997 1.00 0.00 H new ATOM 830 N LEU A 61 3.761 3.177 5.301 1.00 0.00 N ATOM 831 CA LEU A 61 2.308 3.098 5.408 1.00 0.00 C ATOM 832 C LEU A 61 1.640 3.621 4.140 1.00 0.00 C ATOM 833 O LEU A 61 1.923 4.731 3.689 1.00 0.00 O ATOM 834 CB LEU A 61 1.822 3.895 6.620 1.00 0.00 C ATOM 835 CG LEU A 61 2.113 3.278 7.989 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.737 4.244 9.101 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.368 1.961 8.149 1.00 0.00 C ATOM 0 H LEU A 61 4.180 3.953 5.814 1.00 0.00 H new ATOM 0 HA LEU A 61 2.034 2.051 5.536 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.277 4.885 6.585 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.745 4.036 6.529 1.00 0.00 H new ATOM 0 HG LEU A 61 3.182 3.078 8.056 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.951 3.788 10.067 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.316 5.162 8.997 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.674 4.476 9.037 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.587 1.536 9.129 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.296 2.136 8.061 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.687 1.266 7.373 1.00 0.00 H new ATOM 849 N VAL A 62 0.749 2.815 3.571 1.00 0.00 N ATOM 850 CA VAL A 62 0.037 3.198 2.358 1.00 0.00 C ATOM 851 C VAL A 62 -1.454 3.367 2.626 1.00 0.00 C ATOM 852 O VAL A 62 -2.009 2.799 3.567 1.00 0.00 O ATOM 853 CB VAL A 62 0.232 2.155 1.241 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.603 2.309 0.600 1.00 0.00 C ATOM 855 CG2 VAL A 62 0.045 0.748 1.787 1.00 0.00 C ATOM 0 H VAL A 62 0.503 1.893 3.931 1.00 0.00 H new ATOM 0 HA VAL A 62 0.455 4.151 2.033 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.523 2.325 0.473 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.723 1.564 -0.187 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.694 3.307 0.171 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.376 2.167 1.355 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.186 0.024 0.984 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.775 0.563 2.575 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.961 0.646 2.194 1.00 0.00 H new ATOM 865 N PRO A 63 -2.120 4.166 1.779 1.00 0.00 N ATOM 866 CA PRO A 63 -3.557 4.428 1.903 1.00 0.00 C ATOM 867 C PRO A 63 -4.401 3.203 1.566 1.00 0.00 C ATOM 868 O PRO A 63 -4.238 2.598 0.507 1.00 0.00 O ATOM 869 CB PRO A 63 -3.804 5.543 0.885 1.00 0.00 C ATOM 870 CG PRO A 63 -2.717 5.384 -0.122 1.00 0.00 C ATOM 871 CD PRO A 63 -1.522 4.875 0.635 1.00 0.00 C ATOM 0 HA PRO A 63 -3.836 4.694 2.923 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.787 5.448 0.424 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -3.766 6.525 1.356 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.010 4.684 -0.905 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.495 6.333 -0.609 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -0.913 4.209 0.024 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.875 5.690 0.961 1.00 0.00 H new ATOM 879 N ALA A 64 -5.303 2.843 2.473 1.00 0.00 N ATOM 880 CA ALA A 64 -6.174 1.692 2.270 1.00 0.00 C ATOM 881 C ALA A 64 -7.444 2.089 1.527 1.00 0.00 C ATOM 882 O ALA A 64 -8.377 1.295 1.402 1.00 0.00 O ATOM 883 CB ALA A 64 -6.520 1.050 3.606 1.00 0.00 C ATOM 0 H ALA A 64 -5.450 3.332 3.356 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.639 0.966 1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.171 0.192 3.440 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.605 0.721 4.099 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -7.032 1.777 4.237 1.00 0.00 H new ATOM 889 N HIS A 65 -7.475 3.324 1.035 1.00 0.00 N ATOM 890 CA HIS A 65 -8.633 3.827 0.303 1.00 0.00 C ATOM 891 C HIS A 65 -8.284 4.073 -1.162 1.00 0.00 C ATOM 892 O HIS A 65 -9.155 4.037 -2.032 1.00 0.00 O ATOM 893 CB HIS A 65 -9.145 5.118 0.942 1.00 0.00 C ATOM 894 CG HIS A 65 -8.106 6.193 1.035 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.099 6.187 1.976 1.00 0.00 N ATOM 896 CD2 HIS A 65 -7.922 7.312 0.295 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.341 7.257 1.813 1.00 0.00 C ATOM 898 NE2 HIS A 65 -6.818 7.955 0.799 1.00 0.00 N ATOM 0 H HIS A 65 -6.712 3.994 1.130 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.418 3.072 0.349 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -9.990 5.490 0.363 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.517 4.896 1.942 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -8.530 7.638 -0.536 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.478 7.516 2.408 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.430 8.830 0.447 1.00 0.00 H new ATOM 906 N LEU A 66 -7.007 4.324 -1.427 1.00 0.00 N ATOM 907 CA LEU A 66 -6.544 4.578 -2.786 1.00 0.00 C ATOM 908 C LEU A 66 -6.251 3.269 -3.514 1.00 0.00 C ATOM 909 O LEU A 66 -6.424 3.171 -4.730 1.00 0.00 O ATOM 910 CB LEU A 66 -5.290 5.453 -2.764 1.00 0.00 C ATOM 911 CG LEU A 66 -5.468 6.867 -2.208 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.131 7.590 -2.150 1.00 0.00 C ATOM 913 CD2 LEU A 66 -6.464 7.649 -3.051 1.00 0.00 C ATOM 0 H LEU A 66 -6.274 4.357 -0.719 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.336 5.102 -3.321 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.527 4.945 -2.174 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -4.907 5.530 -3.782 1.00 0.00 H new ATOM 0 HG LEU A 66 -5.861 6.792 -1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.277 8.594 -1.752 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.447 7.040 -1.504 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.709 7.655 -3.153 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -6.579 8.653 -2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.100 7.715 -4.076 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.428 7.140 -3.040 1.00 0.00 H new ATOM 925 N LEU A 67 -5.809 2.267 -2.764 1.00 0.00 N ATOM 926 CA LEU A 67 -5.495 0.962 -3.337 1.00 0.00 C ATOM 927 C LEU A 67 -6.764 0.244 -3.784 1.00 0.00 C ATOM 928 O LEU A 67 -7.874 0.651 -3.440 1.00 0.00 O ATOM 929 CB LEU A 67 -4.741 0.104 -2.319 1.00 0.00 C ATOM 930 CG LEU A 67 -3.336 0.581 -1.949 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.675 -0.399 -0.993 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.488 0.765 -3.199 1.00 0.00 C ATOM 0 H LEU A 67 -5.660 2.332 -1.757 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.862 1.119 -4.210 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.336 0.050 -1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.667 -0.910 -2.712 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.421 1.545 -1.448 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.676 -0.043 -0.741 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.272 -0.480 -0.084 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.603 -1.378 -1.468 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.492 1.105 -2.916 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.411 -0.184 -3.729 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.953 1.507 -3.848 1.00 0.00 H new ATOM 944 N ASP A 68 -6.592 -0.827 -4.551 1.00 0.00 N ATOM 945 CA ASP A 68 -7.723 -1.605 -5.043 1.00 0.00 C ATOM 946 C ASP A 68 -7.475 -3.099 -4.861 1.00 0.00 C ATOM 947 O ASP A 68 -6.448 -3.625 -5.289 1.00 0.00 O ATOM 948 CB ASP A 68 -7.981 -1.294 -6.518 1.00 0.00 C ATOM 949 CG ASP A 68 -9.366 -1.716 -6.966 1.00 0.00 C ATOM 950 OD1 ASP A 68 -10.037 -2.448 -6.208 1.00 0.00 O ATOM 951 OD2 ASP A 68 -9.780 -1.314 -8.073 1.00 0.00 O ATOM 0 H ASP A 68 -5.680 -1.176 -4.846 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.603 -1.328 -4.462 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.858 -0.224 -6.687 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.235 -1.801 -7.129 1.00 0.00 H new ATOM 956 N HIS A 69 -8.423 -3.778 -4.222 1.00 0.00 N ATOM 957 CA HIS A 69 -8.307 -5.212 -3.982 1.00 0.00 C ATOM 958 C HIS A 69 -8.486 -5.995 -5.280 1.00 0.00 C ATOM 959 O HIS A 69 -9.602 -6.150 -5.774 1.00 0.00 O ATOM 960 CB HIS A 69 -9.344 -5.664 -2.953 1.00 0.00 C ATOM 961 CG HIS A 69 -9.244 -4.941 -1.645 1.00 0.00 C ATOM 962 ND1 HIS A 69 -9.622 -3.625 -1.481 1.00 0.00 N ATOM 963 CD2 HIS A 69 -8.807 -5.359 -0.434 1.00 0.00 C ATOM 964 CE1 HIS A 69 -9.420 -3.265 -0.227 1.00 0.00 C ATOM 965 NE2 HIS A 69 -8.927 -4.299 0.430 1.00 0.00 N ATOM 0 H HIS A 69 -9.280 -3.358 -3.861 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.309 -5.411 -3.592 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.342 -5.515 -3.366 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.228 -6.733 -2.778 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -8.433 -6.343 -0.192 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -9.623 -2.290 0.191 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -8.676 -4.309 1.419 1.00 0.00 H new ATOM 973 N MET A 70 -7.378 -6.486 -5.826 1.00 0.00 N ATOM 974 CA MET A 70 -7.413 -7.253 -7.065 1.00 0.00 C ATOM 975 C MET A 70 -8.291 -8.491 -6.913 1.00 0.00 C ATOM 976 O MET A 70 -8.621 -8.897 -5.799 1.00 0.00 O ATOM 977 CB MET A 70 -5.997 -7.664 -7.476 1.00 0.00 C ATOM 978 CG MET A 70 -5.177 -6.523 -8.055 1.00 0.00 C ATOM 979 SD MET A 70 -3.874 -7.096 -9.162 1.00 0.00 S ATOM 980 CE MET A 70 -2.447 -7.001 -8.083 1.00 0.00 C ATOM 0 H MET A 70 -6.446 -6.366 -5.430 1.00 0.00 H new ATOM 0 HA MET A 70 -7.840 -6.620 -7.843 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.478 -8.069 -6.607 1.00 0.00 H new ATOM 0 HB3 MET A 70 -6.059 -8.466 -8.212 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.837 -5.845 -8.597 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.731 -5.951 -7.241 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.861 -6.117 -8.332 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.778 -6.937 -7.047 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.833 -7.892 -8.213 1.00 0.00 H new