USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 394 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 MET CE :methyl -128:sc= -0.442 (180deg=-5.17!) USER MOD Set 1.2: A 69 HIS : no HD1:sc= -0.197 X(o=-0.64,f=-0.66) USER MOD Set 2.1: A 45 MET CE :methyl 176:sc= -0.909 (180deg=-0.973) USER MOD Set 2.2: A 51 TYR OH : rot 40:sc= 0.0644 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 107:sc= -0.637 USER MOD Single : A 40 MET CE :methyl -113:sc= -0.062 (180deg=-1.3!) USER MOD Single : A 42 TYR OH : rot 72:sc= 1.1 USER MOD Single : A 48 GLN : amide:sc= -0.366 X(o=-0.37,f=-0.37) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= -0.0934 X(o=-0.093,f=-0.0065) USER MOD Single : A 65 HIS : no HD1:sc= -1.19 K(o=-1.2,f=-2.3) USER MOD Single : A 70 MET CE :methyl -118:sc= -0.479 (180deg=-1.49) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.133 -9.353 0.723 1.00 0.00 N ATOM 67 CA LYS A 8 -1.180 -9.183 -0.277 1.00 0.00 C ATOM 68 C LYS A 8 -0.723 -8.246 -1.391 1.00 0.00 C ATOM 69 O LYS A 8 0.200 -7.452 -1.206 1.00 0.00 O ATOM 70 CB LYS A 8 -2.452 -8.635 0.374 1.00 0.00 C ATOM 71 CG LYS A 8 -3.731 -9.124 -0.283 1.00 0.00 C ATOM 72 CD LYS A 8 -4.874 -8.144 -0.076 1.00 0.00 C ATOM 73 CE LYS A 8 -5.214 -7.987 1.398 1.00 0.00 C ATOM 74 NZ LYS A 8 -6.655 -7.673 1.604 1.00 0.00 N ATOM 0 HA LYS A 8 -1.393 -10.159 -0.712 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.463 -8.919 1.426 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.428 -7.546 0.338 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.561 -9.266 -1.350 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.004 -10.095 0.129 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.603 -7.174 -0.493 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.754 -8.490 -0.619 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.963 -8.905 1.929 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.604 -7.193 1.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.847 -7.574 2.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.889 -6.783 1.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.237 -8.442 1.216 1.00 0.00 H new ATOM 88 N ILE A 9 -1.375 -8.343 -2.544 1.00 0.00 N ATOM 89 CA ILE A 9 -1.036 -7.502 -3.686 1.00 0.00 C ATOM 90 C ILE A 9 -2.191 -6.573 -4.046 1.00 0.00 C ATOM 91 O ILE A 9 -3.294 -7.026 -4.348 1.00 0.00 O ATOM 92 CB ILE A 9 -0.669 -8.348 -4.919 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.352 -9.424 -4.542 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.125 -7.460 -6.028 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.724 -10.334 -5.691 1.00 0.00 C ATOM 0 H ILE A 9 -2.141 -8.995 -2.713 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.171 -6.907 -3.394 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.570 -8.841 -5.284 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.254 -8.941 -4.165 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.051 -10.026 -3.728 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.130 -8.073 -6.893 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.881 -6.728 -6.312 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.767 -6.942 -5.675 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.451 -11.071 -5.351 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.168 -10.845 -6.054 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.157 -9.743 -6.498 1.00 0.00 H new ATOM 107 N MET A 10 -1.927 -5.271 -4.013 1.00 0.00 N ATOM 108 CA MET A 10 -2.944 -4.277 -4.340 1.00 0.00 C ATOM 109 C MET A 10 -2.390 -3.228 -5.298 1.00 0.00 C ATOM 110 O MET A 10 -1.177 -3.049 -5.404 1.00 0.00 O ATOM 111 CB MET A 10 -3.455 -3.602 -3.065 1.00 0.00 C ATOM 112 CG MET A 10 -4.001 -4.580 -2.037 1.00 0.00 C ATOM 113 SD MET A 10 -5.804 -4.628 -2.013 1.00 0.00 S ATOM 114 CE MET A 10 -6.174 -3.046 -1.260 1.00 0.00 C ATOM 0 H MET A 10 -1.019 -4.879 -3.764 1.00 0.00 H new ATOM 0 HA MET A 10 -3.773 -4.788 -4.830 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.643 -3.031 -2.615 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.237 -2.890 -3.329 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.618 -5.578 -2.251 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.636 -4.303 -1.048 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.849 -3.193 -0.417 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.251 -2.585 -0.909 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.648 -2.395 -1.995 1.00 0.00 H new ATOM 124 N ILE A 11 -3.287 -2.537 -5.994 1.00 0.00 N ATOM 125 CA ILE A 11 -2.887 -1.505 -6.942 1.00 0.00 C ATOM 126 C ILE A 11 -3.489 -0.154 -6.571 1.00 0.00 C ATOM 127 O ILE A 11 -4.640 -0.072 -6.143 1.00 0.00 O ATOM 128 CB ILE A 11 -3.311 -1.866 -8.378 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.504 -3.062 -8.886 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.131 -0.669 -9.300 1.00 0.00 C ATOM 131 CD1 ILE A 11 -3.047 -3.659 -10.165 1.00 0.00 C ATOM 0 H ILE A 11 -4.295 -2.673 -5.919 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.800 -1.440 -6.898 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.366 -2.140 -8.371 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.472 -2.751 -9.050 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.486 -3.832 -8.114 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.435 -0.940 -10.311 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.745 0.159 -8.946 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.084 -0.367 -9.304 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.425 -4.502 -10.466 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.069 -4.002 -10.001 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.039 -2.904 -10.951 1.00 0.00 H new ATOM 143 N ALA A 12 -2.704 0.904 -6.740 1.00 0.00 N ATOM 144 CA ALA A 12 -3.160 2.253 -6.426 1.00 0.00 C ATOM 145 C ALA A 12 -4.150 2.754 -7.472 1.00 0.00 C ATOM 146 O ALA A 12 -3.758 3.171 -8.562 1.00 0.00 O ATOM 147 CB ALA A 12 -1.974 3.200 -6.322 1.00 0.00 C ATOM 0 H ALA A 12 -1.748 0.854 -7.093 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.672 2.223 -5.464 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.329 4.203 -6.087 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.304 2.858 -5.533 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.438 3.218 -7.271 1.00 0.00 H new ATOM 153 N ALA A 13 -5.434 2.711 -7.134 1.00 0.00 N ATOM 154 CA ALA A 13 -6.480 3.162 -8.043 1.00 0.00 C ATOM 155 C ALA A 13 -6.286 4.628 -8.418 1.00 0.00 C ATOM 156 O ALA A 13 -6.796 5.091 -9.439 1.00 0.00 O ATOM 157 CB ALA A 13 -7.851 2.951 -7.418 1.00 0.00 C ATOM 0 H ALA A 13 -5.775 2.368 -6.236 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.415 2.569 -8.955 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.622 3.293 -8.109 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.996 1.891 -7.208 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.919 3.518 -6.489 1.00 0.00 H new ATOM 163 N LEU A 14 -5.548 5.354 -7.586 1.00 0.00 N ATOM 164 CA LEU A 14 -5.288 6.768 -7.829 1.00 0.00 C ATOM 165 C LEU A 14 -3.843 7.122 -7.491 1.00 0.00 C ATOM 166 O LEU A 14 -3.154 6.370 -6.802 1.00 0.00 O ATOM 167 CB LEU A 14 -6.243 7.632 -7.004 1.00 0.00 C ATOM 168 CG LEU A 14 -7.735 7.387 -7.231 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.489 7.421 -5.910 1.00 0.00 C ATOM 170 CD2 LEU A 14 -8.304 8.416 -8.197 1.00 0.00 C ATOM 0 H LEU A 14 -5.119 4.986 -6.737 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.453 6.965 -8.888 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.025 7.472 -5.948 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.030 8.679 -7.218 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.858 6.397 -7.671 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.549 7.245 -6.092 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.100 6.646 -5.249 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.358 8.397 -5.442 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.367 8.226 -8.347 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.169 9.416 -7.785 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.785 8.344 -9.153 1.00 0.00 H new ATOM 182 N ASP A 15 -3.392 8.273 -7.978 1.00 0.00 N ATOM 183 CA ASP A 15 -2.030 8.729 -7.725 1.00 0.00 C ATOM 184 C ASP A 15 -1.935 9.431 -6.374 1.00 0.00 C ATOM 185 O ASP A 15 -2.357 10.578 -6.227 1.00 0.00 O ATOM 186 CB ASP A 15 -1.570 9.672 -8.837 1.00 0.00 C ATOM 187 CG ASP A 15 -2.498 10.859 -9.010 1.00 0.00 C ATOM 188 OD1 ASP A 15 -3.573 10.687 -9.622 1.00 0.00 O ATOM 189 OD2 ASP A 15 -2.148 11.960 -8.535 1.00 0.00 O ATOM 0 H ASP A 15 -3.950 8.907 -8.550 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.378 7.856 -7.708 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.565 10.030 -8.613 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.511 9.121 -9.776 1.00 0.00 H new ATOM 194 N TYR A 16 -1.378 8.734 -5.389 1.00 0.00 N ATOM 195 CA TYR A 16 -1.230 9.289 -4.049 1.00 0.00 C ATOM 196 C TYR A 16 0.147 9.921 -3.870 1.00 0.00 C ATOM 197 O TYR A 16 1.164 9.228 -3.860 1.00 0.00 O ATOM 198 CB TYR A 16 -1.444 8.199 -2.997 1.00 0.00 C ATOM 199 CG TYR A 16 -1.493 8.727 -1.581 1.00 0.00 C ATOM 200 CD1 TYR A 16 -2.202 9.881 -1.273 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.832 8.070 -0.550 1.00 0.00 C ATOM 202 CE1 TYR A 16 -2.250 10.367 0.019 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.875 8.547 0.745 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.585 9.697 1.025 1.00 0.00 C ATOM 205 OH TYR A 16 -1.631 10.176 2.314 1.00 0.00 O ATOM 0 H TYR A 16 -1.022 7.784 -5.494 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.985 10.064 -3.919 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.375 7.675 -3.213 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.640 7.467 -3.075 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.725 10.408 -2.058 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.275 7.170 -0.766 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.805 11.267 0.240 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.356 8.023 1.534 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.210 9.600 2.856 1.00 0.00 H new ATOM 215 N ASP A 17 0.170 11.242 -3.729 1.00 0.00 N ATOM 216 CA ASP A 17 1.421 11.970 -3.548 1.00 0.00 C ATOM 217 C ASP A 17 1.471 12.632 -2.175 1.00 0.00 C ATOM 218 O ASP A 17 1.329 13.848 -2.040 1.00 0.00 O ATOM 219 CB ASP A 17 1.584 13.025 -4.644 1.00 0.00 C ATOM 220 CG ASP A 17 2.899 13.772 -4.536 1.00 0.00 C ATOM 221 OD1 ASP A 17 3.774 13.325 -3.765 1.00 0.00 O ATOM 222 OD2 ASP A 17 3.054 14.803 -5.223 1.00 0.00 O ATOM 0 H ASP A 17 -0.663 11.830 -3.737 1.00 0.00 H new ATOM 0 HA ASP A 17 2.242 11.256 -3.616 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.522 12.544 -5.620 1.00 0.00 H new ATOM 0 HB3 ASP A 17 0.760 13.736 -4.586 1.00 0.00 H new ATOM 227 N PRO A 18 1.676 11.816 -1.131 1.00 0.00 N ATOM 228 CA PRO A 18 1.748 12.300 0.251 1.00 0.00 C ATOM 229 C PRO A 18 3.011 13.114 0.514 1.00 0.00 C ATOM 230 O PRO A 18 3.060 13.919 1.443 1.00 0.00 O ATOM 231 CB PRO A 18 1.760 11.013 1.078 1.00 0.00 C ATOM 232 CG PRO A 18 2.316 9.978 0.161 1.00 0.00 C ATOM 233 CD PRO A 18 1.853 10.357 -1.219 1.00 0.00 C ATOM 0 HA PRO A 18 0.922 12.969 0.492 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.375 11.122 1.971 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.757 10.748 1.412 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.404 9.953 0.215 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.961 8.984 0.433 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.587 10.086 -1.978 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.922 9.855 -1.483 1.00 0.00 H new ATOM 368 N ARG A 30 4.137 8.578 4.534 1.00 0.00 N ATOM 369 CA ARG A 30 3.504 7.511 3.769 1.00 0.00 C ATOM 370 C ARG A 30 4.244 7.271 2.456 1.00 0.00 C ATOM 371 O ARG A 30 5.173 8.002 2.111 1.00 0.00 O ATOM 372 CB ARG A 30 2.041 7.855 3.486 1.00 0.00 C ATOM 373 CG ARG A 30 1.179 7.928 4.736 1.00 0.00 C ATOM 374 CD ARG A 30 0.098 8.989 4.607 1.00 0.00 C ATOM 375 NE ARG A 30 -0.719 9.088 5.814 1.00 0.00 N ATOM 376 CZ ARG A 30 -1.512 10.119 6.081 1.00 0.00 C ATOM 377 NH1 ARG A 30 -1.596 11.133 5.232 1.00 0.00 N ATOM 378 NH2 ARG A 30 -2.225 10.136 7.201 1.00 0.00 N ATOM 0 HA ARG A 30 3.547 6.598 4.363 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.996 8.813 2.967 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.625 7.107 2.811 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.718 6.957 4.918 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.806 8.150 5.599 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.560 9.955 4.402 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.541 8.754 3.755 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.678 8.324 6.488 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.050 11.123 4.370 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.206 11.923 5.440 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.164 9.357 7.857 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.834 10.928 7.406 1.00 0.00 H new ATOM 392 N LEU A 31 3.827 6.241 1.728 1.00 0.00 N ATOM 393 CA LEU A 31 4.450 5.903 0.453 1.00 0.00 C ATOM 394 C LEU A 31 3.648 6.474 -0.713 1.00 0.00 C ATOM 395 O LEU A 31 2.429 6.321 -0.775 1.00 0.00 O ATOM 396 CB LEU A 31 4.571 4.385 0.308 1.00 0.00 C ATOM 397 CG LEU A 31 5.647 3.714 1.162 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.509 2.200 1.102 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.035 4.143 0.707 1.00 0.00 C ATOM 0 H LEU A 31 3.060 5.625 1.999 1.00 0.00 H new ATOM 0 HA LEU A 31 5.447 6.344 0.436 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.608 3.938 0.555 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.770 4.155 -0.739 1.00 0.00 H new ATOM 0 HG LEU A 31 5.512 4.030 2.196 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.283 1.739 1.716 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.528 1.909 1.477 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.617 1.865 0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.788 3.655 1.326 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.181 3.857 -0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.131 5.224 0.803 1.00 0.00 H new ATOM 411 N ALA A 32 4.343 7.130 -1.637 1.00 0.00 N ATOM 412 CA ALA A 32 3.697 7.719 -2.803 1.00 0.00 C ATOM 413 C ALA A 32 3.375 6.657 -3.848 1.00 0.00 C ATOM 414 O ALA A 32 4.271 5.994 -4.371 1.00 0.00 O ATOM 415 CB ALA A 32 4.580 8.803 -3.404 1.00 0.00 C ATOM 0 H ALA A 32 5.353 7.267 -1.600 1.00 0.00 H new ATOM 0 HA ALA A 32 2.758 8.168 -2.479 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.085 9.234 -4.274 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.755 9.582 -2.662 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.533 8.370 -3.706 1.00 0.00 H new ATOM 421 N LEU A 33 2.090 6.498 -4.148 1.00 0.00 N ATOM 422 CA LEU A 33 1.649 5.515 -5.131 1.00 0.00 C ATOM 423 C LEU A 33 1.160 6.198 -6.403 1.00 0.00 C ATOM 424 O LEU A 33 0.794 7.374 -6.387 1.00 0.00 O ATOM 425 CB LEU A 33 0.537 4.643 -4.546 1.00 0.00 C ATOM 426 CG LEU A 33 0.792 4.076 -3.149 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.427 3.317 -2.649 1.00 0.00 C ATOM 428 CD2 LEU A 33 2.018 3.174 -3.156 1.00 0.00 C ATOM 0 H LEU A 33 1.335 7.038 -3.724 1.00 0.00 H new ATOM 0 HA LEU A 33 2.501 4.884 -5.385 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.380 5.231 -4.515 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.359 3.811 -5.227 1.00 0.00 H new ATOM 0 HG LEU A 33 0.980 4.907 -2.469 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.226 2.921 -1.654 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.283 3.991 -2.606 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.647 2.494 -3.329 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.185 2.779 -2.154 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.858 2.348 -3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.890 3.748 -3.470 1.00 0.00 H new ATOM 440 N ARG A 34 1.153 5.454 -7.504 1.00 0.00 N ATOM 441 CA ARG A 34 0.707 5.988 -8.785 1.00 0.00 C ATOM 442 C ARG A 34 -0.385 5.110 -9.389 1.00 0.00 C ATOM 443 O ARG A 34 -0.465 3.916 -9.102 1.00 0.00 O ATOM 444 CB ARG A 34 1.885 6.094 -9.755 1.00 0.00 C ATOM 445 CG ARG A 34 1.547 6.821 -11.047 1.00 0.00 C ATOM 446 CD ARG A 34 1.094 8.248 -10.781 1.00 0.00 C ATOM 447 NE ARG A 34 0.802 8.968 -12.017 1.00 0.00 N ATOM 448 CZ ARG A 34 1.738 9.466 -12.817 1.00 0.00 C ATOM 449 NH1 ARG A 34 3.020 9.323 -12.512 1.00 0.00 N ATOM 450 NH2 ARG A 34 1.392 10.110 -13.925 1.00 0.00 N ATOM 0 H ARG A 34 1.451 4.479 -7.535 1.00 0.00 H new ATOM 0 HA ARG A 34 0.296 6.983 -8.613 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.706 6.613 -9.260 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.239 5.091 -9.994 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.420 6.831 -11.699 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.761 6.281 -11.575 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.205 8.235 -10.150 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.869 8.777 -10.227 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.175 9.096 -12.281 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.290 8.829 -11.661 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.737 9.706 -13.128 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.407 10.223 -14.163 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.112 10.492 -14.539 1.00 0.00 H new ATOM 464 N ALA A 35 -1.224 5.711 -10.227 1.00 0.00 N ATOM 465 CA ALA A 35 -2.310 4.984 -10.872 1.00 0.00 C ATOM 466 C ALA A 35 -1.791 3.741 -11.586 1.00 0.00 C ATOM 467 O ALA A 35 -1.224 3.829 -12.674 1.00 0.00 O ATOM 468 CB ALA A 35 -3.042 5.890 -11.851 1.00 0.00 C ATOM 0 H ALA A 35 -1.172 6.699 -10.475 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.008 4.662 -10.099 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.851 5.335 -12.326 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.455 6.746 -11.316 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.346 6.240 -12.613 1.00 0.00 H new ATOM 474 N GLY A 36 -1.989 2.582 -10.965 1.00 0.00 N ATOM 475 CA GLY A 36 -1.533 1.337 -11.556 1.00 0.00 C ATOM 476 C GLY A 36 -0.236 0.845 -10.945 1.00 0.00 C ATOM 477 O GLY A 36 0.528 0.126 -11.588 1.00 0.00 O ATOM 0 H GLY A 36 -2.457 2.483 -10.064 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.302 0.575 -11.429 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.396 1.476 -12.628 1.00 0.00 H new ATOM 481 N ASP A 37 0.015 1.236 -9.700 1.00 0.00 N ATOM 482 CA ASP A 37 1.229 0.831 -9.002 1.00 0.00 C ATOM 483 C ASP A 37 0.967 -0.382 -8.114 1.00 0.00 C ATOM 484 O ASP A 37 0.394 -0.260 -7.031 1.00 0.00 O ATOM 485 CB ASP A 37 1.768 1.988 -8.159 1.00 0.00 C ATOM 486 CG ASP A 37 2.720 2.875 -8.937 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.765 2.754 -10.179 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.420 3.692 -8.303 1.00 0.00 O ATOM 0 H ASP A 37 -0.606 1.833 -9.154 1.00 0.00 H new ATOM 0 HA ASP A 37 1.974 0.558 -9.749 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.934 2.587 -7.794 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.281 1.588 -7.284 1.00 0.00 H new ATOM 493 N VAL A 38 1.389 -1.553 -8.581 1.00 0.00 N ATOM 494 CA VAL A 38 1.200 -2.789 -7.830 1.00 0.00 C ATOM 495 C VAL A 38 2.096 -2.825 -6.597 1.00 0.00 C ATOM 496 O VAL A 38 3.282 -3.141 -6.688 1.00 0.00 O ATOM 497 CB VAL A 38 1.492 -4.025 -8.701 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.327 -5.301 -7.889 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.588 -4.041 -9.924 1.00 0.00 C ATOM 0 H VAL A 38 1.864 -1.672 -9.476 1.00 0.00 H new ATOM 0 HA VAL A 38 0.156 -2.813 -7.517 1.00 0.00 H new ATOM 0 HB VAL A 38 2.526 -3.971 -9.043 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.537 -6.164 -8.521 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.020 -5.289 -7.048 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.305 -5.365 -7.516 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.808 -4.921 -10.528 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.454 -4.071 -9.606 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.761 -3.142 -10.516 1.00 0.00 H new ATOM 509 N VAL A 39 1.521 -2.499 -5.444 1.00 0.00 N ATOM 510 CA VAL A 39 2.267 -2.496 -4.191 1.00 0.00 C ATOM 511 C VAL A 39 1.901 -3.701 -3.331 1.00 0.00 C ATOM 512 O VAL A 39 0.751 -4.137 -3.314 1.00 0.00 O ATOM 513 CB VAL A 39 2.009 -1.208 -3.388 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.522 -1.040 -3.111 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.803 -1.222 -2.090 1.00 0.00 C ATOM 0 H VAL A 39 0.541 -2.233 -5.351 1.00 0.00 H new ATOM 0 HA VAL A 39 3.324 -2.547 -4.451 1.00 0.00 H new ATOM 0 HB VAL A 39 2.342 -0.357 -3.982 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.359 -0.124 -2.543 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.020 -0.982 -4.055 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.160 -1.893 -2.537 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.609 -0.304 -1.535 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.502 -2.080 -1.489 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.867 -1.292 -2.315 1.00 0.00 H new ATOM 525 N MET A 40 2.888 -4.233 -2.618 1.00 0.00 N ATOM 526 CA MET A 40 2.670 -5.387 -1.754 1.00 0.00 C ATOM 527 C MET A 40 2.500 -4.953 -0.301 1.00 0.00 C ATOM 528 O MET A 40 3.329 -4.223 0.241 1.00 0.00 O ATOM 529 CB MET A 40 3.838 -6.368 -1.872 1.00 0.00 C ATOM 530 CG MET A 40 3.767 -7.520 -0.883 1.00 0.00 C ATOM 531 SD MET A 40 4.570 -9.013 -1.496 1.00 0.00 S ATOM 532 CE MET A 40 3.162 -9.917 -2.136 1.00 0.00 C ATOM 0 H MET A 40 3.846 -3.884 -2.621 1.00 0.00 H new ATOM 0 HA MET A 40 1.755 -5.883 -2.077 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.863 -6.770 -2.885 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.772 -5.827 -1.721 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.236 -7.219 0.054 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.723 -7.739 -0.661 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.999 -10.811 -1.534 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.275 -9.285 -2.095 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.354 -10.206 -3.169 1.00 0.00 H new ATOM 542 N VAL A 41 1.418 -5.408 0.324 1.00 0.00 N ATOM 543 CA VAL A 41 1.140 -5.067 1.715 1.00 0.00 C ATOM 544 C VAL A 41 1.284 -6.287 2.618 1.00 0.00 C ATOM 545 O VAL A 41 1.445 -7.410 2.142 1.00 0.00 O ATOM 546 CB VAL A 41 -0.277 -4.486 1.877 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.344 -3.075 1.313 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.302 -5.387 1.204 1.00 0.00 C ATOM 0 H VAL A 41 0.721 -6.013 -0.110 1.00 0.00 H new ATOM 0 HA VAL A 41 1.870 -4.313 2.009 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.511 -4.438 2.940 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.353 -2.681 1.437 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.362 -2.437 1.844 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.089 -3.094 0.253 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.298 -4.961 1.328 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.072 -5.469 0.142 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.271 -6.377 1.659 1.00 0.00 H new ATOM 558 N TYR A 42 1.224 -6.057 3.925 1.00 0.00 N ATOM 559 CA TYR A 42 1.350 -7.137 4.897 1.00 0.00 C ATOM 560 C TYR A 42 0.456 -6.887 6.108 1.00 0.00 C ATOM 561 O TYR A 42 0.305 -5.752 6.559 1.00 0.00 O ATOM 562 CB TYR A 42 2.806 -7.281 5.345 1.00 0.00 C ATOM 563 CG TYR A 42 3.762 -7.571 4.211 1.00 0.00 C ATOM 564 CD1 TYR A 42 3.950 -8.867 3.748 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.478 -6.548 3.602 1.00 0.00 C ATOM 566 CE1 TYR A 42 4.824 -9.137 2.713 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.353 -6.807 2.565 1.00 0.00 C ATOM 568 CZ TYR A 42 5.523 -8.103 2.124 1.00 0.00 C ATOM 569 OH TYR A 42 6.393 -8.367 1.091 1.00 0.00 O ATOM 0 H TYR A 42 1.089 -5.133 4.336 1.00 0.00 H new ATOM 0 HA TYR A 42 1.031 -8.062 4.417 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.116 -6.363 5.845 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.874 -8.083 6.080 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.403 -9.678 4.205 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.348 -5.532 3.945 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.960 -10.151 2.367 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.901 -6.000 2.102 1.00 0.00 H new ATOM 0 HH TYR A 42 5.884 -8.602 0.287 1.00 0.00 H new ATOM 579 N GLY A 43 -0.135 -7.958 6.630 1.00 0.00 N ATOM 580 CA GLY A 43 -1.007 -7.835 7.784 1.00 0.00 C ATOM 581 C GLY A 43 -2.113 -6.820 7.570 1.00 0.00 C ATOM 582 O GLY A 43 -2.248 -6.236 6.495 1.00 0.00 O ATOM 0 H GLY A 43 -0.026 -8.908 6.275 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.448 -8.806 8.007 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.416 -7.546 8.653 1.00 0.00 H new ATOM 586 N PRO A 44 -2.928 -6.600 8.611 1.00 0.00 N ATOM 587 CA PRO A 44 -4.043 -5.650 8.557 1.00 0.00 C ATOM 588 C PRO A 44 -3.568 -4.202 8.497 1.00 0.00 C ATOM 589 O PRO A 44 -2.377 -3.936 8.339 1.00 0.00 O ATOM 590 CB PRO A 44 -4.797 -5.911 9.863 1.00 0.00 C ATOM 591 CG PRO A 44 -3.772 -6.473 10.786 1.00 0.00 C ATOM 592 CD PRO A 44 -2.825 -7.261 9.923 1.00 0.00 C ATOM 0 HA PRO A 44 -4.652 -5.787 7.663 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.228 -4.993 10.262 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.620 -6.610 9.712 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.247 -5.679 11.317 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.234 -7.110 11.541 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.807 -7.228 10.310 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.111 -8.311 9.867 1.00 0.00 H new ATOM 600 N MET A 45 -4.507 -3.270 8.623 1.00 0.00 N ATOM 601 CA MET A 45 -4.183 -1.849 8.585 1.00 0.00 C ATOM 602 C MET A 45 -4.175 -1.255 9.990 1.00 0.00 C ATOM 603 O MET A 45 -4.422 -1.956 10.972 1.00 0.00 O ATOM 604 CB MET A 45 -5.187 -1.098 7.708 1.00 0.00 C ATOM 605 CG MET A 45 -6.613 -1.153 8.233 1.00 0.00 C ATOM 606 SD MET A 45 -7.601 -2.429 7.429 1.00 0.00 S ATOM 607 CE MET A 45 -8.104 -1.577 5.936 1.00 0.00 C ATOM 0 H MET A 45 -5.498 -3.473 8.752 1.00 0.00 H new ATOM 0 HA MET A 45 -3.186 -1.741 8.158 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.878 -0.056 7.627 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.163 -1.517 6.702 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.594 -1.337 9.307 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.088 -0.183 8.084 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.664 -2.261 5.298 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.733 -0.726 6.197 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.221 -1.225 5.403 1.00 0.00 H new ATOM 617 N ASP A 46 -3.889 0.039 10.079 1.00 0.00 N ATOM 618 CA ASP A 46 -3.848 0.727 11.364 1.00 0.00 C ATOM 619 C ASP A 46 -5.215 1.310 11.711 1.00 0.00 C ATOM 620 O ASP A 46 -6.166 1.189 10.940 1.00 0.00 O ATOM 621 CB ASP A 46 -2.797 1.837 11.340 1.00 0.00 C ATOM 622 CG ASP A 46 -1.398 1.316 11.602 1.00 0.00 C ATOM 623 OD1 ASP A 46 -1.007 1.233 12.785 1.00 0.00 O ATOM 624 OD2 ASP A 46 -0.694 0.990 10.623 1.00 0.00 O ATOM 0 H ASP A 46 -3.682 0.633 9.276 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.578 -0.000 12.129 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.820 2.335 10.370 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.048 2.587 12.090 1.00 0.00 H new ATOM 629 N ASP A 47 -5.304 1.942 12.877 1.00 0.00 N ATOM 630 CA ASP A 47 -6.553 2.544 13.326 1.00 0.00 C ATOM 631 C ASP A 47 -7.036 3.598 12.335 1.00 0.00 C ATOM 632 O ASP A 47 -8.239 3.772 12.137 1.00 0.00 O ATOM 633 CB ASP A 47 -6.373 3.172 14.709 1.00 0.00 C ATOM 634 CG ASP A 47 -7.670 3.229 15.493 1.00 0.00 C ATOM 635 OD1 ASP A 47 -8.722 2.866 14.926 1.00 0.00 O ATOM 636 OD2 ASP A 47 -7.632 3.635 16.673 1.00 0.00 O ATOM 0 H ASP A 47 -4.526 2.050 13.527 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.305 1.757 13.387 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.637 2.599 15.272 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.975 4.180 14.598 1.00 0.00 H new ATOM 641 N GLN A 48 -6.091 4.297 11.715 1.00 0.00 N ATOM 642 CA GLN A 48 -6.422 5.335 10.746 1.00 0.00 C ATOM 643 C GLN A 48 -6.901 4.722 9.434 1.00 0.00 C ATOM 644 O GLN A 48 -7.647 5.347 8.681 1.00 0.00 O ATOM 645 CB GLN A 48 -5.207 6.229 10.490 1.00 0.00 C ATOM 646 CG GLN A 48 -4.876 7.153 11.652 1.00 0.00 C ATOM 647 CD GLN A 48 -6.055 8.010 12.069 1.00 0.00 C ATOM 648 OE1 GLN A 48 -6.433 8.949 11.369 1.00 0.00 O ATOM 649 NE2 GLN A 48 -6.643 7.690 13.216 1.00 0.00 N ATOM 0 H GLN A 48 -5.091 4.164 11.866 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.229 5.939 11.160 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.342 5.600 10.279 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -5.390 6.830 9.599 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.546 6.557 12.503 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -4.043 7.798 11.373 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.296 6.903 13.765 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.441 8.231 13.548 1.00 0.00 H new ATOM 658 N GLY A 49 -6.467 3.494 9.167 1.00 0.00 N ATOM 659 CA GLY A 49 -6.862 2.817 7.946 1.00 0.00 C ATOM 660 C GLY A 49 -5.748 2.775 6.919 1.00 0.00 C ATOM 661 O GLY A 49 -5.989 2.937 5.723 1.00 0.00 O ATOM 0 H GLY A 49 -5.849 2.956 9.775 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.172 1.799 8.183 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.728 3.322 7.518 1.00 0.00 H new ATOM 665 N PHE A 50 -4.523 2.560 7.387 1.00 0.00 N ATOM 666 CA PHE A 50 -3.365 2.500 6.502 1.00 0.00 C ATOM 667 C PHE A 50 -2.715 1.121 6.549 1.00 0.00 C ATOM 668 O PHE A 50 -2.602 0.512 7.613 1.00 0.00 O ATOM 669 CB PHE A 50 -2.344 3.571 6.890 1.00 0.00 C ATOM 670 CG PHE A 50 -2.681 4.939 6.367 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.610 5.734 7.019 1.00 0.00 C ATOM 672 CD2 PHE A 50 -2.070 5.428 5.224 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.923 6.993 6.541 1.00 0.00 C ATOM 674 CE2 PHE A 50 -2.378 6.686 4.742 1.00 0.00 C ATOM 675 CZ PHE A 50 -3.306 7.469 5.400 1.00 0.00 C ATOM 0 H PHE A 50 -4.306 2.424 8.374 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.707 2.686 5.484 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.270 3.614 7.977 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.363 3.279 6.515 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -4.095 5.366 7.911 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.345 4.819 4.704 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.648 7.603 7.058 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.893 7.057 3.851 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.549 8.452 5.023 1.00 0.00 H new ATOM 685 N TYR A 51 -2.291 0.634 5.388 1.00 0.00 N ATOM 686 CA TYR A 51 -1.654 -0.675 5.295 1.00 0.00 C ATOM 687 C TYR A 51 -0.135 -0.545 5.326 1.00 0.00 C ATOM 688 O TYR A 51 0.413 0.530 5.082 1.00 0.00 O ATOM 689 CB TYR A 51 -2.090 -1.387 4.013 1.00 0.00 C ATOM 690 CG TYR A 51 -3.404 -2.122 4.146 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.615 -3.026 5.180 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.435 -1.915 3.237 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.814 -3.701 5.305 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.637 -2.584 3.356 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.822 -3.477 4.391 1.00 0.00 C ATOM 696 OH TYR A 51 -7.018 -4.147 4.511 1.00 0.00 O ATOM 0 H TYR A 51 -2.377 1.126 4.498 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.967 -1.266 6.156 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.173 -0.654 3.210 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.315 -2.095 3.719 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.828 -3.204 5.898 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.293 -1.219 2.424 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.961 -4.401 6.115 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.428 -2.409 2.642 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.270 -4.200 5.457 1.00 0.00 H new ATOM 706 N TYR A 52 0.540 -1.648 5.629 1.00 0.00 N ATOM 707 CA TYR A 52 1.997 -1.660 5.694 1.00 0.00 C ATOM 708 C TYR A 52 2.591 -2.391 4.495 1.00 0.00 C ATOM 709 O TYR A 52 2.640 -3.620 4.464 1.00 0.00 O ATOM 710 CB TYR A 52 2.464 -2.321 6.992 1.00 0.00 C ATOM 711 CG TYR A 52 3.959 -2.245 7.206 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.611 -1.019 7.261 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.720 -3.398 7.351 1.00 0.00 C ATOM 714 CE1 TYR A 52 5.977 -0.944 7.456 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.086 -3.333 7.547 1.00 0.00 C ATOM 716 CZ TYR A 52 6.710 -2.104 7.599 1.00 0.00 C ATOM 717 OH TYR A 52 8.070 -2.035 7.793 1.00 0.00 O ATOM 0 H TYR A 52 0.102 -2.546 5.834 1.00 0.00 H new ATOM 0 HA TYR A 52 2.345 -0.627 5.674 1.00 0.00 H new ATOM 0 HB2 TYR A 52 1.960 -1.846 7.834 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.159 -3.367 6.987 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.040 -0.109 7.149 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.235 -4.362 7.310 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.468 0.017 7.496 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.662 -4.240 7.659 1.00 0.00 H new ATOM 0 HH TYR A 52 8.435 -2.941 7.876 1.00 0.00 H new ATOM 727 N GLY A 53 3.042 -1.625 3.506 1.00 0.00 N ATOM 728 CA GLY A 53 3.627 -2.216 2.317 1.00 0.00 C ATOM 729 C GLY A 53 4.815 -1.428 1.802 1.00 0.00 C ATOM 730 O GLY A 53 5.270 -0.486 2.450 1.00 0.00 O ATOM 0 H GLY A 53 3.012 -0.605 3.507 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.940 -3.236 2.539 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.870 -2.278 1.536 1.00 0.00 H new ATOM 734 N GLU A 54 5.319 -1.814 0.635 1.00 0.00 N ATOM 735 CA GLU A 54 6.463 -1.138 0.035 1.00 0.00 C ATOM 736 C GLU A 54 6.384 -1.179 -1.488 1.00 0.00 C ATOM 737 O GLU A 54 5.998 -2.192 -2.073 1.00 0.00 O ATOM 738 CB GLU A 54 7.769 -1.781 0.507 1.00 0.00 C ATOM 739 CG GLU A 54 8.079 -3.102 -0.179 1.00 0.00 C ATOM 740 CD GLU A 54 9.268 -3.813 0.436 1.00 0.00 C ATOM 741 OE1 GLU A 54 9.238 -4.074 1.657 1.00 0.00 O ATOM 742 OE2 GLU A 54 10.229 -4.110 -0.304 1.00 0.00 O ATOM 0 H GLU A 54 4.953 -2.592 0.086 1.00 0.00 H new ATOM 0 HA GLU A 54 6.444 -0.096 0.354 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.591 -1.087 0.330 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.716 -1.944 1.583 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.204 -3.750 -0.124 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.275 -2.921 -1.236 1.00 0.00 H new ATOM 749 N LEU A 55 6.750 -0.072 -2.124 1.00 0.00 N ATOM 750 CA LEU A 55 6.720 0.019 -3.580 1.00 0.00 C ATOM 751 C LEU A 55 8.008 0.639 -4.113 1.00 0.00 C ATOM 752 O LEU A 55 8.334 1.784 -3.802 1.00 0.00 O ATOM 753 CB LEU A 55 5.517 0.847 -4.034 1.00 0.00 C ATOM 754 CG LEU A 55 5.374 1.052 -5.542 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.535 -0.060 -6.154 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.759 2.412 -5.840 1.00 0.00 C ATOM 0 H LEU A 55 7.071 0.775 -1.655 1.00 0.00 H new ATOM 0 HA LEU A 55 6.631 -0.991 -3.981 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.611 0.367 -3.665 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.575 1.826 -3.558 1.00 0.00 H new ATOM 0 HG LEU A 55 6.367 1.019 -5.990 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.444 0.102 -7.228 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.016 -1.021 -5.972 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.543 -0.059 -5.701 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.665 2.540 -6.918 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.773 2.474 -5.380 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.398 3.197 -5.436 1.00 0.00 H new ATOM 768 N GLY A 56 8.737 -0.127 -4.920 1.00 0.00 N ATOM 769 CA GLY A 56 9.980 0.365 -5.485 1.00 0.00 C ATOM 770 C GLY A 56 11.175 0.077 -4.597 1.00 0.00 C ATOM 771 O GLY A 56 12.321 0.196 -5.028 1.00 0.00 O ATOM 0 H GLY A 56 8.489 -1.078 -5.192 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.138 -0.093 -6.461 1.00 0.00 H new ATOM 0 HA3 GLY A 56 9.902 1.440 -5.646 1.00 0.00 H new ATOM 775 N GLY A 57 10.906 -0.300 -3.351 1.00 0.00 N ATOM 776 CA GLY A 57 11.978 -0.597 -2.418 1.00 0.00 C ATOM 777 C GLY A 57 11.937 0.285 -1.186 1.00 0.00 C ATOM 778 O GLY A 57 12.921 0.387 -0.453 1.00 0.00 O ATOM 0 H GLY A 57 9.965 -0.405 -2.971 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.912 -1.642 -2.115 1.00 0.00 H new ATOM 0 HA3 GLY A 57 12.937 -0.470 -2.920 1.00 0.00 H new ATOM 782 N HIS A 58 10.795 0.926 -0.958 1.00 0.00 N ATOM 783 CA HIS A 58 10.629 1.805 0.194 1.00 0.00 C ATOM 784 C HIS A 58 9.380 1.432 0.987 1.00 0.00 C ATOM 785 O HIS A 58 8.263 1.508 0.476 1.00 0.00 O ATOM 786 CB HIS A 58 10.543 3.263 -0.259 1.00 0.00 C ATOM 787 CG HIS A 58 11.752 3.730 -1.010 1.00 0.00 C ATOM 788 ND1 HIS A 58 12.683 4.594 -0.474 1.00 0.00 N ATOM 789 CD2 HIS A 58 12.181 3.446 -2.262 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.632 4.823 -1.365 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.350 4.138 -2.459 1.00 0.00 N ATOM 0 H HIS A 58 9.971 0.853 -1.555 1.00 0.00 H new ATOM 0 HA HIS A 58 11.498 1.684 0.841 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.663 3.387 -0.890 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.401 3.899 0.615 1.00 0.00 H new ATOM 0 HD2 HIS A 58 11.694 2.796 -2.974 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.492 5.461 -1.223 1.00 0.00 H new ATOM 0 HE2 HIS A 58 13.910 4.125 -3.311 1.00 0.00 H new ATOM 799 N ARG A 59 9.578 1.028 2.238 1.00 0.00 N ATOM 800 CA ARG A 59 8.469 0.641 3.100 1.00 0.00 C ATOM 801 C ARG A 59 7.788 1.871 3.695 1.00 0.00 C ATOM 802 O ARG A 59 8.377 2.949 3.760 1.00 0.00 O ATOM 803 CB ARG A 59 8.962 -0.274 4.222 1.00 0.00 C ATOM 804 CG ARG A 59 9.213 -1.705 3.775 1.00 0.00 C ATOM 805 CD ARG A 59 10.098 -2.450 4.762 1.00 0.00 C ATOM 806 NE ARG A 59 10.946 -3.438 4.099 1.00 0.00 N ATOM 807 CZ ARG A 59 11.712 -4.304 4.752 1.00 0.00 C ATOM 808 NH1 ARG A 59 11.737 -4.305 6.077 1.00 0.00 N ATOM 809 NH2 ARG A 59 12.456 -5.172 4.078 1.00 0.00 N ATOM 0 H ARG A 59 10.496 0.960 2.676 1.00 0.00 H new ATOM 0 HA ARG A 59 7.742 0.101 2.493 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.884 0.136 4.635 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.226 -0.277 5.026 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.262 -2.227 3.672 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.684 -1.703 2.792 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.724 -1.736 5.298 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.474 -2.948 5.504 1.00 0.00 H new ATOM 0 HE ARG A 59 10.950 -3.464 3.079 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.167 -3.639 6.598 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.327 -4.972 6.575 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.439 -5.174 3.058 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.044 -5.837 4.580 1.00 0.00 H new ATOM 823 N GLY A 60 6.542 1.700 4.128 1.00 0.00 N ATOM 824 CA GLY A 60 5.802 2.804 4.711 1.00 0.00 C ATOM 825 C GLY A 60 4.312 2.533 4.774 1.00 0.00 C ATOM 826 O GLY A 60 3.843 1.490 4.316 1.00 0.00 O ATOM 0 H GLY A 60 6.033 0.817 4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.176 2.998 5.716 1.00 0.00 H new ATOM 0 HA3 GLY A 60 5.980 3.706 4.126 1.00 0.00 H new ATOM 830 N LEU A 61 3.565 3.473 5.342 1.00 0.00 N ATOM 831 CA LEU A 61 2.118 3.330 5.465 1.00 0.00 C ATOM 832 C LEU A 61 1.415 3.801 4.196 1.00 0.00 C ATOM 833 O LEU A 61 1.639 4.916 3.727 1.00 0.00 O ATOM 834 CB LEU A 61 1.608 4.124 6.669 1.00 0.00 C ATOM 835 CG LEU A 61 1.874 3.507 8.042 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.483 4.475 9.148 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.121 2.193 8.191 1.00 0.00 C ATOM 0 H LEU A 61 3.937 4.342 5.725 1.00 0.00 H new ATOM 0 HA LEU A 61 1.893 2.274 5.612 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.062 5.115 6.644 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.533 4.263 6.558 1.00 0.00 H new ATOM 0 HG LEU A 61 2.941 3.303 8.126 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.680 4.018 10.118 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.067 5.391 9.053 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.422 4.711 9.067 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.322 1.768 9.174 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.051 2.373 8.085 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.450 1.496 7.420 1.00 0.00 H new ATOM 849 N VAL A 62 0.561 2.943 3.646 1.00 0.00 N ATOM 850 CA VAL A 62 -0.178 3.271 2.433 1.00 0.00 C ATOM 851 C VAL A 62 -1.675 3.356 2.708 1.00 0.00 C ATOM 852 O VAL A 62 -2.191 2.768 3.659 1.00 0.00 O ATOM 853 CB VAL A 62 0.072 2.231 1.325 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.424 2.465 0.668 1.00 0.00 C ATOM 855 CG2 VAL A 62 -0.020 0.821 1.887 1.00 0.00 C ATOM 0 H VAL A 62 0.364 2.015 4.022 1.00 0.00 H new ATOM 0 HA VAL A 62 0.182 4.243 2.096 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.700 2.345 0.564 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.583 1.721 -0.112 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.447 3.462 0.228 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.212 2.380 1.416 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.159 0.099 1.090 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.728 0.691 2.669 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -1.014 0.660 2.305 1.00 0.00 H new ATOM 865 N PRO A 63 -2.392 4.104 1.856 1.00 0.00 N ATOM 866 CA PRO A 63 -3.841 4.282 1.986 1.00 0.00 C ATOM 867 C PRO A 63 -4.613 3.006 1.668 1.00 0.00 C ATOM 868 O PRO A 63 -4.415 2.395 0.618 1.00 0.00 O ATOM 869 CB PRO A 63 -4.158 5.370 0.956 1.00 0.00 C ATOM 870 CG PRO A 63 -3.069 5.263 -0.055 1.00 0.00 C ATOM 871 CD PRO A 63 -1.842 4.833 0.701 1.00 0.00 C ATOM 0 HA PRO A 63 -4.130 4.542 3.004 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -5.136 5.213 0.502 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.175 6.358 1.416 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.324 4.539 -0.828 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.905 6.218 -0.554 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -1.198 4.197 0.094 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -1.242 5.688 1.014 1.00 0.00 H new ATOM 879 N ALA A 64 -5.493 2.610 2.581 1.00 0.00 N ATOM 880 CA ALA A 64 -6.297 1.408 2.396 1.00 0.00 C ATOM 881 C ALA A 64 -7.607 1.727 1.684 1.00 0.00 C ATOM 882 O ALA A 64 -8.510 0.892 1.620 1.00 0.00 O ATOM 883 CB ALA A 64 -6.571 0.745 3.738 1.00 0.00 C ATOM 0 H ALA A 64 -5.668 3.104 3.456 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.733 0.717 1.770 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.172 -0.151 3.585 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.626 0.472 4.209 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -7.111 1.438 4.383 1.00 0.00 H new ATOM 889 N HIS A 65 -7.705 2.941 1.151 1.00 0.00 N ATOM 890 CA HIS A 65 -8.906 3.371 0.444 1.00 0.00 C ATOM 891 C HIS A 65 -8.597 3.664 -1.022 1.00 0.00 C ATOM 892 O HIS A 65 -9.472 3.565 -1.883 1.00 0.00 O ATOM 893 CB HIS A 65 -9.499 4.612 1.110 1.00 0.00 C ATOM 894 CG HIS A 65 -8.536 5.754 1.215 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.502 5.785 2.128 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.452 6.909 0.515 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.826 6.911 1.985 1.00 0.00 C ATOM 898 NE2 HIS A 65 -7.381 7.610 1.012 1.00 0.00 N ATOM 0 H HIS A 65 -6.967 3.644 1.195 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.634 2.561 0.489 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.373 4.935 0.544 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.846 4.347 2.109 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -9.106 7.221 -0.286 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.965 7.209 2.565 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -7.065 8.522 0.683 1.00 0.00 H new ATOM 906 N LEU A 66 -7.349 4.025 -1.298 1.00 0.00 N ATOM 907 CA LEU A 66 -6.925 4.334 -2.659 1.00 0.00 C ATOM 908 C LEU A 66 -6.554 3.062 -3.415 1.00 0.00 C ATOM 909 O LEU A 66 -6.661 3.002 -4.641 1.00 0.00 O ATOM 910 CB LEU A 66 -5.734 5.294 -2.638 1.00 0.00 C ATOM 911 CG LEU A 66 -5.985 6.660 -1.997 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.696 7.465 -1.938 1.00 0.00 C ATOM 913 CD2 LEU A 66 -7.057 7.420 -2.764 1.00 0.00 C ATOM 0 H LEU A 66 -6.613 4.111 -0.597 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.759 4.811 -3.174 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.913 4.811 -2.108 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.402 5.452 -3.664 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.339 6.504 -0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.893 8.434 -1.479 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.957 6.926 -1.345 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -4.313 7.613 -2.948 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.223 8.389 -2.294 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.732 7.567 -3.794 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.985 6.849 -2.754 1.00 0.00 H new ATOM 925 N LEU A 67 -6.120 2.047 -2.677 1.00 0.00 N ATOM 926 CA LEU A 67 -5.735 0.774 -3.277 1.00 0.00 C ATOM 927 C LEU A 67 -6.958 0.027 -3.802 1.00 0.00 C ATOM 928 O LEU A 67 -8.094 0.372 -3.477 1.00 0.00 O ATOM 929 CB LEU A 67 -4.995 -0.091 -2.256 1.00 0.00 C ATOM 930 CG LEU A 67 -3.587 0.371 -1.880 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.954 -0.596 -0.892 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.721 0.510 -3.123 1.00 0.00 C ATOM 0 H LEU A 67 -6.026 2.080 -1.662 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.071 0.983 -4.116 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.595 -0.139 -1.347 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.930 -1.106 -2.649 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.662 1.348 -1.403 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.952 -0.251 -0.636 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.563 -0.644 0.011 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.892 -1.587 -1.342 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.723 0.840 -2.836 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.654 -0.453 -3.629 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.166 1.243 -3.796 1.00 0.00 H new ATOM 944 N ASP A 68 -6.716 -0.997 -4.613 1.00 0.00 N ATOM 945 CA ASP A 68 -7.797 -1.794 -5.180 1.00 0.00 C ATOM 946 C ASP A 68 -7.480 -3.284 -5.087 1.00 0.00 C ATOM 947 O ASP A 68 -6.365 -3.711 -5.388 1.00 0.00 O ATOM 948 CB ASP A 68 -8.039 -1.401 -6.638 1.00 0.00 C ATOM 949 CG ASP A 68 -9.419 -1.801 -7.124 1.00 0.00 C ATOM 950 OD1 ASP A 68 -9.729 -3.010 -7.100 1.00 0.00 O ATOM 951 OD2 ASP A 68 -10.188 -0.904 -7.529 1.00 0.00 O ATOM 0 H ASP A 68 -5.781 -1.294 -4.892 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.701 -1.597 -4.604 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.917 -0.323 -6.746 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.284 -1.872 -7.268 1.00 0.00 H new ATOM 956 N HIS A 69 -8.467 -4.069 -4.669 1.00 0.00 N ATOM 957 CA HIS A 69 -8.293 -5.511 -4.537 1.00 0.00 C ATOM 958 C HIS A 69 -8.372 -6.196 -5.898 1.00 0.00 C ATOM 959 O HIS A 69 -9.457 -6.367 -6.454 1.00 0.00 O ATOM 960 CB HIS A 69 -9.353 -6.090 -3.599 1.00 0.00 C ATOM 961 CG HIS A 69 -9.348 -5.472 -2.235 1.00 0.00 C ATOM 962 ND1 HIS A 69 -8.936 -6.145 -1.104 1.00 0.00 N ATOM 963 CD2 HIS A 69 -9.708 -4.233 -1.824 1.00 0.00 C ATOM 964 CE1 HIS A 69 -9.043 -5.348 -0.056 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.509 -4.182 -0.466 1.00 0.00 N ATOM 0 H HIS A 69 -9.396 -3.731 -4.416 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.305 -5.695 -4.115 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.337 -5.953 -4.047 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.194 -7.164 -3.503 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -10.082 -3.434 -2.447 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -8.792 -5.606 0.962 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.692 -3.374 0.130 1.00 0.00 H new ATOM 973 N MET A 70 -7.217 -6.583 -6.428 1.00 0.00 N ATOM 974 CA MET A 70 -7.157 -7.249 -7.724 1.00 0.00 C ATOM 975 C MET A 70 -8.046 -8.489 -7.741 1.00 0.00 C ATOM 976 O MET A 70 -8.012 -9.300 -6.815 1.00 0.00 O ATOM 977 CB MET A 70 -5.715 -7.637 -8.056 1.00 0.00 C ATOM 978 CG MET A 70 -4.960 -6.567 -8.829 1.00 0.00 C ATOM 979 SD MET A 70 -3.569 -7.235 -9.762 1.00 0.00 S ATOM 980 CE MET A 70 -2.208 -6.846 -8.665 1.00 0.00 C ATOM 0 H MET A 70 -6.310 -6.447 -5.981 1.00 0.00 H new ATOM 0 HA MET A 70 -7.521 -6.552 -8.479 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.182 -7.848 -7.129 1.00 0.00 H new ATOM 0 HB3 MET A 70 -5.720 -8.559 -8.638 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.645 -6.067 -9.514 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.596 -5.811 -8.134 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.517 -6.169 -9.168 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.592 -6.368 -7.764 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.685 -7.763 -8.395 1.00 0.00 H new