USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=7 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 -131:sc= -0.657 (180deg=-5.42!) USER MOD Set 1.2: A 69 HIS : no HD1:sc= -0.054 X(o=-0.71,f=-1.1) USER MOD Set 2.1: A 45 MET CE :methyl 180:sc= -2.03 (180deg=-1.76) USER MOD Set 2.2: A 51 TYR OH : rot 40:sc= 0.14 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 135:sc= -0.686 USER MOD Single : A 40 MET CE :methyl -116:sc= -0.0745 (180deg=-1.58!) USER MOD Single : A 42 TYR OH : rot 78:sc= 0.81 USER MOD Single : A 48 GLN : amide:sc= -0.0753 X(o=-0.075,f=-0.075) USER MOD Single : A 52 TYR OH : rot 180:sc=-0.00265 USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 65 HIS : no HD1:sc= -1.27 K(o=-1.3,f=-2.3) USER MOD Single : A 70 MET CE :methyl -120:sc= -0.239 (180deg=-1.18) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 0.045 -9.480 0.605 1.00 0.00 N ATOM 67 CA LYS A 8 -1.011 -9.291 -0.382 1.00 0.00 C ATOM 68 C LYS A 8 -0.553 -8.357 -1.498 1.00 0.00 C ATOM 69 O LYS A 8 0.454 -7.662 -1.363 1.00 0.00 O ATOM 70 CB LYS A 8 -2.267 -8.727 0.286 1.00 0.00 C ATOM 71 CG LYS A 8 -3.560 -9.177 -0.371 1.00 0.00 C ATOM 72 CD LYS A 8 -4.689 -9.292 0.639 1.00 0.00 C ATOM 73 CE LYS A 8 -5.146 -7.925 1.123 1.00 0.00 C ATOM 74 NZ LYS A 8 -6.039 -8.026 2.310 1.00 0.00 N ATOM 0 HA LYS A 8 -1.244 -10.262 -0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.278 -9.028 1.333 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.220 -7.638 0.268 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.839 -8.468 -1.150 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.406 -10.140 -0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.530 -9.819 0.188 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.358 -9.888 1.489 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.275 -7.319 1.374 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.670 -7.411 0.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.328 -7.073 2.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.882 -8.583 2.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.531 -8.493 3.088 1.00 0.00 H new ATOM 88 N ILE A 9 -1.299 -8.345 -2.597 1.00 0.00 N ATOM 89 CA ILE A 9 -0.970 -7.494 -3.734 1.00 0.00 C ATOM 90 C ILE A 9 -2.134 -6.574 -4.087 1.00 0.00 C ATOM 91 O ILE A 9 -3.239 -7.036 -4.369 1.00 0.00 O ATOM 92 CB ILE A 9 -0.597 -8.329 -4.973 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.430 -9.402 -4.601 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.056 -7.430 -6.074 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.826 -10.286 -5.762 1.00 0.00 C ATOM 0 H ILE A 9 -2.135 -8.915 -2.724 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.110 -6.892 -3.439 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.495 -8.824 -5.343 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.322 -8.918 -4.203 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.022 -10.024 -3.804 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.203 -8.035 -6.943 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.815 -6.700 -6.354 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.833 -6.910 -5.716 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.556 -11.023 -5.426 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.056 -10.798 -6.147 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.264 -9.675 -6.551 1.00 0.00 H new ATOM 107 N MET A 10 -1.877 -5.270 -4.070 1.00 0.00 N ATOM 108 CA MET A 10 -2.903 -4.285 -4.392 1.00 0.00 C ATOM 109 C MET A 10 -2.367 -3.241 -5.366 1.00 0.00 C ATOM 110 O MET A 10 -1.156 -3.115 -5.551 1.00 0.00 O ATOM 111 CB MET A 10 -3.401 -3.602 -3.117 1.00 0.00 C ATOM 112 CG MET A 10 -3.929 -4.573 -2.074 1.00 0.00 C ATOM 113 SD MET A 10 -5.731 -4.611 -2.009 1.00 0.00 S ATOM 114 CE MET A 10 -6.078 -2.998 -1.310 1.00 0.00 C ATOM 0 H MET A 10 -0.968 -4.871 -3.837 1.00 0.00 H new ATOM 0 HA MET A 10 -3.735 -4.805 -4.866 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.586 -3.023 -2.683 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.190 -2.896 -3.377 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.556 -5.574 -2.293 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.540 -4.295 -1.095 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.777 -3.104 -0.480 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.152 -2.551 -0.949 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.517 -2.357 -2.075 1.00 0.00 H new ATOM 124 N ILE A 11 -3.276 -2.496 -5.987 1.00 0.00 N ATOM 125 CA ILE A 11 -2.893 -1.463 -6.942 1.00 0.00 C ATOM 126 C ILE A 11 -3.512 -0.119 -6.574 1.00 0.00 C ATOM 127 O ILE A 11 -4.668 -0.049 -6.157 1.00 0.00 O ATOM 128 CB ILE A 11 -3.318 -1.836 -8.374 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.480 -3.008 -8.889 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.180 -0.634 -9.297 1.00 0.00 C ATOM 131 CD1 ILE A 11 -3.005 -3.607 -10.175 1.00 0.00 C ATOM 0 H ILE A 11 -4.282 -2.588 -5.846 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.807 -1.383 -6.903 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.364 -2.141 -8.359 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.456 -2.670 -9.047 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.446 -3.784 -8.124 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.484 -0.913 -10.306 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.815 0.176 -8.938 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.142 -0.302 -9.310 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.362 -4.432 -10.481 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.019 -3.976 -10.017 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.013 -2.845 -10.955 1.00 0.00 H new ATOM 143 N ALA A 12 -2.734 0.947 -6.732 1.00 0.00 N ATOM 144 CA ALA A 12 -3.207 2.291 -6.420 1.00 0.00 C ATOM 145 C ALA A 12 -4.216 2.772 -7.457 1.00 0.00 C ATOM 146 O ALA A 12 -3.843 3.190 -8.553 1.00 0.00 O ATOM 147 CB ALA A 12 -2.034 3.256 -6.335 1.00 0.00 C ATOM 0 H ALA A 12 -1.774 0.906 -7.074 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.708 2.258 -5.452 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.401 4.255 -6.102 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.350 2.929 -5.552 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.509 3.276 -7.290 1.00 0.00 H new ATOM 153 N ALA A 13 -5.496 2.710 -7.103 1.00 0.00 N ATOM 154 CA ALA A 13 -6.558 3.140 -8.003 1.00 0.00 C ATOM 155 C ALA A 13 -6.400 4.611 -8.376 1.00 0.00 C ATOM 156 O ALA A 13 -6.910 5.060 -9.403 1.00 0.00 O ATOM 157 CB ALA A 13 -7.919 2.899 -7.367 1.00 0.00 C ATOM 0 H ALA A 13 -5.822 2.366 -6.200 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.486 2.550 -8.917 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.703 3.225 -8.051 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.039 1.836 -7.157 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.991 3.463 -6.437 1.00 0.00 H new ATOM 163 N LEU A 14 -5.691 5.356 -7.535 1.00 0.00 N ATOM 164 CA LEU A 14 -5.466 6.777 -7.775 1.00 0.00 C ATOM 165 C LEU A 14 -4.034 7.168 -7.428 1.00 0.00 C ATOM 166 O LEU A 14 -3.331 6.434 -6.732 1.00 0.00 O ATOM 167 CB LEU A 14 -6.449 7.615 -6.956 1.00 0.00 C ATOM 168 CG LEU A 14 -7.933 7.320 -7.179 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.661 7.208 -5.849 1.00 0.00 C ATOM 170 CD2 LEU A 14 -8.566 8.397 -8.048 1.00 0.00 C ATOM 0 H LEU A 14 -5.262 5.000 -6.681 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.629 6.971 -8.835 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.225 7.470 -5.899 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.271 8.667 -7.178 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.020 6.365 -7.698 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.715 6.998 -6.028 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.224 6.400 -5.262 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.566 8.146 -5.302 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.622 8.171 -8.196 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.468 9.365 -7.557 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.062 8.428 -9.014 1.00 0.00 H new ATOM 182 N ASP A 15 -3.608 8.329 -7.914 1.00 0.00 N ATOM 183 CA ASP A 15 -2.260 8.819 -7.652 1.00 0.00 C ATOM 184 C ASP A 15 -2.157 9.401 -6.245 1.00 0.00 C ATOM 185 O ASP A 15 -2.848 10.363 -5.908 1.00 0.00 O ATOM 186 CB ASP A 15 -1.870 9.878 -8.685 1.00 0.00 C ATOM 187 CG ASP A 15 -2.879 11.007 -8.766 1.00 0.00 C ATOM 188 OD1 ASP A 15 -3.980 10.779 -9.309 1.00 0.00 O ATOM 189 OD2 ASP A 15 -2.566 12.118 -8.288 1.00 0.00 O ATOM 0 H ASP A 15 -4.177 8.948 -8.491 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.572 7.977 -7.729 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.892 10.286 -8.431 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.775 9.409 -9.664 1.00 0.00 H new ATOM 194 N TYR A 16 -1.292 8.811 -5.429 1.00 0.00 N ATOM 195 CA TYR A 16 -1.101 9.268 -4.057 1.00 0.00 C ATOM 196 C TYR A 16 0.296 9.852 -3.867 1.00 0.00 C ATOM 197 O TYR A 16 1.279 9.118 -3.765 1.00 0.00 O ATOM 198 CB TYR A 16 -1.322 8.114 -3.077 1.00 0.00 C ATOM 199 CG TYR A 16 -1.346 8.546 -1.629 1.00 0.00 C ATOM 200 CD1 TYR A 16 -2.013 9.701 -1.239 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.701 7.801 -0.650 1.00 0.00 C ATOM 202 CE1 TYR A 16 -2.037 10.100 0.083 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.721 8.191 0.675 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.390 9.342 1.037 1.00 0.00 C ATOM 205 OH TYR A 16 -1.411 9.735 2.355 1.00 0.00 O ATOM 0 H TYR A 16 -0.711 8.015 -5.693 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.833 10.051 -3.856 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.264 7.621 -3.316 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.532 7.376 -3.214 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.521 10.297 -1.983 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.174 6.901 -0.930 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.560 11.001 0.369 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.216 7.598 1.423 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.603 8.961 2.924 1.00 0.00 H new ATOM 215 N ASP A 17 0.374 11.177 -3.819 1.00 0.00 N ATOM 216 CA ASP A 17 1.649 11.862 -3.639 1.00 0.00 C ATOM 217 C ASP A 17 1.697 12.575 -2.292 1.00 0.00 C ATOM 218 O ASP A 17 1.570 13.796 -2.203 1.00 0.00 O ATOM 219 CB ASP A 17 1.877 12.865 -4.770 1.00 0.00 C ATOM 220 CG ASP A 17 0.594 13.228 -5.491 1.00 0.00 C ATOM 221 OD1 ASP A 17 -0.199 14.014 -4.931 1.00 0.00 O ATOM 222 OD2 ASP A 17 0.382 12.726 -6.614 1.00 0.00 O ATOM 0 H ASP A 17 -0.431 11.798 -3.902 1.00 0.00 H new ATOM 0 HA ASP A 17 2.442 11.114 -3.662 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.330 13.769 -4.364 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.586 12.447 -5.485 1.00 0.00 H new ATOM 227 N PRO A 18 1.884 11.796 -1.216 1.00 0.00 N ATOM 228 CA PRO A 18 1.952 12.332 0.147 1.00 0.00 C ATOM 229 C PRO A 18 3.223 13.139 0.389 1.00 0.00 C ATOM 230 O PRO A 18 3.319 13.887 1.361 1.00 0.00 O ATOM 231 CB PRO A 18 1.942 11.077 1.023 1.00 0.00 C ATOM 232 CG PRO A 18 2.490 10.001 0.150 1.00 0.00 C ATOM 233 CD PRO A 18 2.043 10.333 -1.247 1.00 0.00 C ATOM 0 HA PRO A 18 1.133 13.021 0.355 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.553 11.212 1.915 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.934 10.838 1.360 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.578 9.963 0.213 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.119 9.023 0.456 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.780 10.025 -1.989 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.108 9.833 -1.499 1.00 0.00 H new ATOM 368 N ARG A 30 4.535 8.397 4.789 1.00 0.00 N ATOM 369 CA ARG A 30 3.771 7.458 3.976 1.00 0.00 C ATOM 370 C ARG A 30 4.478 7.184 2.652 1.00 0.00 C ATOM 371 O ARG A 30 5.488 7.813 2.333 1.00 0.00 O ATOM 372 CB ARG A 30 2.367 8.006 3.712 1.00 0.00 C ATOM 373 CG ARG A 30 1.562 8.254 4.978 1.00 0.00 C ATOM 374 CD ARG A 30 0.791 9.562 4.900 1.00 0.00 C ATOM 375 NE ARG A 30 1.674 10.706 4.688 1.00 0.00 N ATOM 376 CZ ARG A 30 1.251 11.965 4.661 1.00 0.00 C ATOM 377 NH1 ARG A 30 -0.035 12.240 4.832 1.00 0.00 N ATOM 378 NH2 ARG A 30 2.116 12.952 4.463 1.00 0.00 N ATOM 0 HA ARG A 30 3.692 6.520 4.526 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.449 8.939 3.155 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.825 7.304 3.079 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.867 7.429 5.136 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.231 8.276 5.838 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.066 9.508 4.087 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.227 9.706 5.821 1.00 0.00 H new ATOM 0 HE ARG A 30 2.669 10.529 4.553 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.702 11.484 4.985 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.357 13.208 4.811 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.106 12.744 4.331 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.791 13.919 4.442 1.00 0.00 H new ATOM 392 N LEU A 31 3.942 6.241 1.885 1.00 0.00 N ATOM 393 CA LEU A 31 4.522 5.882 0.596 1.00 0.00 C ATOM 394 C LEU A 31 3.709 6.476 -0.551 1.00 0.00 C ATOM 395 O LEU A 31 2.479 6.429 -0.542 1.00 0.00 O ATOM 396 CB LEU A 31 4.592 4.361 0.452 1.00 0.00 C ATOM 397 CG LEU A 31 5.517 3.636 1.430 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.544 2.144 1.133 1.00 0.00 C ATOM 399 CD2 LEU A 31 6.921 4.219 1.368 1.00 0.00 C ATOM 0 H LEU A 31 3.107 5.711 2.134 1.00 0.00 H new ATOM 0 HA LEU A 31 5.531 6.292 0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.586 3.958 0.568 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.914 4.127 -0.563 1.00 0.00 H new ATOM 0 HG LEU A 31 5.130 3.778 2.439 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.207 1.644 1.839 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.538 1.736 1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.906 1.982 0.118 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.566 3.691 2.071 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.317 4.108 0.358 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.888 5.276 1.630 1.00 0.00 H new ATOM 411 N ALA A 32 4.405 7.032 -1.536 1.00 0.00 N ATOM 412 CA ALA A 32 3.749 7.631 -2.692 1.00 0.00 C ATOM 413 C ALA A 32 3.438 6.581 -3.752 1.00 0.00 C ATOM 414 O ALA A 32 4.325 5.849 -4.195 1.00 0.00 O ATOM 415 CB ALA A 32 4.616 8.735 -3.278 1.00 0.00 C ATOM 0 H ALA A 32 5.424 7.080 -1.557 1.00 0.00 H new ATOM 0 HA ALA A 32 2.805 8.064 -2.359 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.114 9.173 -4.140 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.782 9.505 -2.525 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.574 8.319 -3.589 1.00 0.00 H new ATOM 421 N LEU A 33 2.175 6.510 -4.156 1.00 0.00 N ATOM 422 CA LEU A 33 1.747 5.547 -5.165 1.00 0.00 C ATOM 423 C LEU A 33 1.219 6.259 -6.407 1.00 0.00 C ATOM 424 O LEU A 33 0.905 7.448 -6.366 1.00 0.00 O ATOM 425 CB LEU A 33 0.667 4.626 -4.594 1.00 0.00 C ATOM 426 CG LEU A 33 0.888 4.141 -3.161 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.331 3.382 -2.661 1.00 0.00 C ATOM 428 CD2 LEU A 33 2.132 3.269 -3.079 1.00 0.00 C ATOM 0 H LEU A 33 1.429 7.108 -3.801 1.00 0.00 H new ATOM 0 HA LEU A 33 2.612 4.949 -5.451 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.288 5.150 -4.636 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.581 3.754 -5.242 1.00 0.00 H new ATOM 0 HG LEU A 33 1.036 5.011 -2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.156 3.044 -1.640 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.202 4.037 -2.682 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.511 2.519 -3.302 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.274 2.933 -2.052 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.013 2.404 -3.731 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.002 3.845 -3.395 1.00 0.00 H new ATOM 440 N ARG A 34 1.123 5.522 -7.509 1.00 0.00 N ATOM 441 CA ARG A 34 0.633 6.082 -8.762 1.00 0.00 C ATOM 442 C ARG A 34 -0.452 5.196 -9.366 1.00 0.00 C ATOM 443 O ARG A 34 -0.501 3.994 -9.107 1.00 0.00 O ATOM 444 CB ARG A 34 1.784 6.247 -9.757 1.00 0.00 C ATOM 445 CG ARG A 34 1.396 7.003 -11.017 1.00 0.00 C ATOM 446 CD ARG A 34 0.907 8.407 -10.697 1.00 0.00 C ATOM 447 NE ARG A 34 1.224 9.353 -11.763 1.00 0.00 N ATOM 448 CZ ARG A 34 0.503 9.479 -12.871 1.00 0.00 C ATOM 449 NH1 ARG A 34 -0.570 8.723 -13.058 1.00 0.00 N ATOM 450 NH2 ARG A 34 0.855 10.364 -13.796 1.00 0.00 N ATOM 0 H ARG A 34 1.378 4.536 -7.559 1.00 0.00 H new ATOM 0 HA ARG A 34 0.203 7.061 -8.549 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.604 6.771 -9.267 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.157 5.261 -10.035 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.254 7.059 -11.687 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.615 6.456 -11.545 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.171 8.388 -10.538 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.361 8.745 -9.765 1.00 0.00 H new ATOM 0 HE ARG A 34 2.044 9.949 -11.651 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.844 8.042 -12.350 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.122 8.822 -13.910 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.680 10.948 -13.656 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.301 10.460 -14.647 1.00 0.00 H new ATOM 464 N ALA A 35 -1.321 5.799 -10.171 1.00 0.00 N ATOM 465 CA ALA A 35 -2.405 5.065 -10.813 1.00 0.00 C ATOM 466 C ALA A 35 -1.878 3.831 -11.539 1.00 0.00 C ATOM 467 O ALA A 35 -1.308 3.934 -12.624 1.00 0.00 O ATOM 468 CB ALA A 35 -3.154 5.968 -11.780 1.00 0.00 C ATOM 0 H ALA A 35 -1.295 6.794 -10.394 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.094 4.732 -10.037 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.960 5.406 -12.252 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.572 6.816 -11.237 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.468 6.330 -12.546 1.00 0.00 H new ATOM 474 N GLY A 36 -2.072 2.664 -10.931 1.00 0.00 N ATOM 475 CA GLY A 36 -1.610 1.428 -11.534 1.00 0.00 C ATOM 476 C GLY A 36 -0.301 0.947 -10.940 1.00 0.00 C ATOM 477 O GLY A 36 0.471 0.252 -11.601 1.00 0.00 O ATOM 0 H GLY A 36 -2.541 2.553 -10.032 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.370 0.657 -11.403 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.486 1.575 -12.607 1.00 0.00 H new ATOM 481 N ASP A 37 -0.049 1.319 -9.689 1.00 0.00 N ATOM 482 CA ASP A 37 1.177 0.922 -9.006 1.00 0.00 C ATOM 483 C ASP A 37 0.933 -0.292 -8.115 1.00 0.00 C ATOM 484 O ASP A 37 0.353 -0.176 -7.035 1.00 0.00 O ATOM 485 CB ASP A 37 1.719 2.083 -8.170 1.00 0.00 C ATOM 486 CG ASP A 37 2.629 2.995 -8.969 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.641 2.882 -10.213 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.330 3.823 -8.350 1.00 0.00 O ATOM 0 H ASP A 37 -0.677 1.894 -9.128 1.00 0.00 H new ATOM 0 HA ASP A 37 1.915 0.653 -9.762 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.885 2.663 -7.774 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.266 1.687 -7.315 1.00 0.00 H new ATOM 493 N VAL A 38 1.379 -1.457 -8.575 1.00 0.00 N ATOM 494 CA VAL A 38 1.209 -2.693 -7.821 1.00 0.00 C ATOM 495 C VAL A 38 2.108 -2.712 -6.589 1.00 0.00 C ATOM 496 O VAL A 38 3.313 -2.943 -6.690 1.00 0.00 O ATOM 497 CB VAL A 38 1.519 -3.927 -8.688 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.374 -5.203 -7.873 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.613 -3.960 -9.910 1.00 0.00 C ATOM 0 H VAL A 38 1.861 -1.570 -9.467 1.00 0.00 H new ATOM 0 HA VAL A 38 0.166 -2.732 -7.508 1.00 0.00 H new ATOM 0 HB VAL A 38 2.552 -3.859 -9.030 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.597 -6.064 -8.503 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.068 -5.179 -7.033 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.353 -5.282 -7.499 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.846 -4.839 -10.512 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.428 -4.005 -9.590 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.772 -3.060 -10.505 1.00 0.00 H new ATOM 509 N VAL A 39 1.513 -2.468 -5.426 1.00 0.00 N ATOM 510 CA VAL A 39 2.259 -2.459 -4.173 1.00 0.00 C ATOM 511 C VAL A 39 1.906 -3.669 -3.315 1.00 0.00 C ATOM 512 O VAL A 39 0.755 -4.102 -3.278 1.00 0.00 O ATOM 513 CB VAL A 39 1.987 -1.175 -3.367 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.504 -1.045 -3.054 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.813 -1.163 -2.090 1.00 0.00 C ATOM 0 H VAL A 39 0.517 -2.274 -5.325 1.00 0.00 H new ATOM 0 HA VAL A 39 3.317 -2.498 -4.434 1.00 0.00 H new ATOM 0 HB VAL A 39 2.283 -0.318 -3.972 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.331 -0.132 -2.484 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.062 -1.005 -3.985 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.179 -1.905 -2.469 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.608 -0.249 -1.533 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.551 -2.027 -1.479 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.873 -1.205 -2.342 1.00 0.00 H new ATOM 525 N MET A 40 2.906 -4.210 -2.626 1.00 0.00 N ATOM 526 CA MET A 40 2.700 -5.370 -1.766 1.00 0.00 C ATOM 527 C MET A 40 2.534 -4.944 -0.310 1.00 0.00 C ATOM 528 O MET A 40 3.379 -4.240 0.242 1.00 0.00 O ATOM 529 CB MET A 40 3.875 -6.341 -1.894 1.00 0.00 C ATOM 530 CG MET A 40 3.809 -7.507 -0.921 1.00 0.00 C ATOM 531 SD MET A 40 4.615 -8.989 -1.557 1.00 0.00 S ATOM 532 CE MET A 40 3.211 -9.875 -2.229 1.00 0.00 C ATOM 0 H MET A 40 3.865 -3.864 -2.646 1.00 0.00 H new ATOM 0 HA MET A 40 1.787 -5.871 -2.086 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.905 -6.729 -2.912 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.805 -5.796 -1.733 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.279 -7.218 0.019 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.766 -7.732 -0.700 1.00 0.00 H new ATOM 0 HE1 MET A 40 3.073 -10.807 -1.681 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.315 -9.262 -2.134 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.390 -10.096 -3.281 1.00 0.00 H new ATOM 542 N VAL A 41 1.438 -5.376 0.306 1.00 0.00 N ATOM 543 CA VAL A 41 1.161 -5.041 1.698 1.00 0.00 C ATOM 544 C VAL A 41 1.333 -6.257 2.601 1.00 0.00 C ATOM 545 O VAL A 41 1.567 -7.368 2.125 1.00 0.00 O ATOM 546 CB VAL A 41 -0.266 -4.486 1.868 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.367 -3.084 1.289 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.279 -5.415 1.217 1.00 0.00 C ATOM 0 H VAL A 41 0.728 -5.959 -0.137 1.00 0.00 H new ATOM 0 HA VAL A 41 1.878 -4.273 1.988 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.491 -4.429 2.933 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.382 -2.709 1.419 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.332 -2.426 1.806 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.123 -3.110 0.227 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.282 -5.008 1.346 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.059 -5.506 0.153 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.224 -6.398 1.684 1.00 0.00 H new ATOM 558 N TYR A 42 1.216 -6.038 3.906 1.00 0.00 N ATOM 559 CA TYR A 42 1.361 -7.116 4.877 1.00 0.00 C ATOM 560 C TYR A 42 0.454 -6.889 6.083 1.00 0.00 C ATOM 561 O TYR A 42 0.309 -5.765 6.562 1.00 0.00 O ATOM 562 CB TYR A 42 2.816 -7.228 5.334 1.00 0.00 C ATOM 563 CG TYR A 42 3.784 -7.512 4.207 1.00 0.00 C ATOM 564 CD1 TYR A 42 4.089 -8.817 3.840 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.395 -6.476 3.511 1.00 0.00 C ATOM 566 CE1 TYR A 42 4.973 -9.082 2.812 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.279 -6.732 2.481 1.00 0.00 C ATOM 568 CZ TYR A 42 5.565 -8.036 2.136 1.00 0.00 C ATOM 569 OH TYR A 42 6.446 -8.295 1.111 1.00 0.00 O ATOM 0 H TYR A 42 1.021 -5.124 4.316 1.00 0.00 H new ATOM 0 HA TYR A 42 1.066 -8.047 4.393 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.106 -6.300 5.826 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.895 -8.021 6.078 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.627 -9.638 4.368 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.175 -5.453 3.780 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.199 -10.102 2.539 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.744 -5.915 1.949 1.00 0.00 H new ATOM 0 HH TYR A 42 5.946 -8.539 0.304 1.00 0.00 H new ATOM 579 N GLY A 43 -0.155 -7.966 6.569 1.00 0.00 N ATOM 580 CA GLY A 43 -1.039 -7.865 7.715 1.00 0.00 C ATOM 581 C GLY A 43 -2.145 -6.849 7.505 1.00 0.00 C ATOM 582 O GLY A 43 -2.251 -6.224 6.450 1.00 0.00 O ATOM 0 H GLY A 43 -0.052 -8.907 6.189 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.480 -8.841 7.917 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.458 -7.589 8.595 1.00 0.00 H new ATOM 586 N PRO A 44 -2.995 -6.674 8.528 1.00 0.00 N ATOM 587 CA PRO A 44 -4.114 -5.729 8.475 1.00 0.00 C ATOM 588 C PRO A 44 -3.647 -4.277 8.486 1.00 0.00 C ATOM 589 O PRO A 44 -2.454 -3.998 8.373 1.00 0.00 O ATOM 590 CB PRO A 44 -4.907 -6.046 9.745 1.00 0.00 C ATOM 591 CG PRO A 44 -3.907 -6.638 10.678 1.00 0.00 C ATOM 592 CD PRO A 44 -2.928 -7.386 9.816 1.00 0.00 C ATOM 0 HA PRO A 44 -4.693 -5.834 7.558 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.357 -5.147 10.166 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.719 -6.743 9.541 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.405 -5.862 11.255 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.388 -7.306 11.393 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.923 -7.363 10.236 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.205 -8.435 9.710 1.00 0.00 H new ATOM 600 N MET A 45 -4.596 -3.357 8.625 1.00 0.00 N ATOM 601 CA MET A 45 -4.281 -1.933 8.653 1.00 0.00 C ATOM 602 C MET A 45 -4.304 -1.399 10.082 1.00 0.00 C ATOM 603 O MET A 45 -4.565 -2.143 11.028 1.00 0.00 O ATOM 604 CB MET A 45 -5.272 -1.152 7.788 1.00 0.00 C ATOM 605 CG MET A 45 -6.710 -1.257 8.267 1.00 0.00 C ATOM 606 SD MET A 45 -7.652 -2.506 7.370 1.00 0.00 S ATOM 607 CE MET A 45 -8.141 -1.582 5.916 1.00 0.00 C ATOM 0 H MET A 45 -5.589 -3.572 8.720 1.00 0.00 H new ATOM 0 HA MET A 45 -3.277 -1.801 8.251 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.979 -0.102 7.772 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.212 -1.516 6.762 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.718 -1.496 9.330 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.198 -0.289 8.154 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.733 -2.221 5.261 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.736 -0.720 6.216 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.252 -1.242 5.385 1.00 0.00 H new ATOM 617 N ASP A 46 -4.031 -0.108 10.230 1.00 0.00 N ATOM 618 CA ASP A 46 -4.021 0.526 11.544 1.00 0.00 C ATOM 619 C ASP A 46 -5.399 1.084 11.887 1.00 0.00 C ATOM 620 O ASP A 46 -6.373 0.845 11.173 1.00 0.00 O ATOM 621 CB ASP A 46 -2.978 1.643 11.587 1.00 0.00 C ATOM 622 CG ASP A 46 -2.267 1.720 12.924 1.00 0.00 C ATOM 623 OD1 ASP A 46 -2.866 1.307 13.939 1.00 0.00 O ATOM 624 OD2 ASP A 46 -1.112 2.193 12.955 1.00 0.00 O ATOM 0 H ASP A 46 -3.814 0.521 9.457 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.761 -0.230 12.284 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.244 1.482 10.797 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.463 2.597 11.381 1.00 0.00 H new ATOM 629 N ASP A 47 -5.472 1.829 12.985 1.00 0.00 N ATOM 630 CA ASP A 47 -6.730 2.423 13.423 1.00 0.00 C ATOM 631 C ASP A 47 -7.200 3.489 12.439 1.00 0.00 C ATOM 632 O ASP A 47 -8.400 3.699 12.264 1.00 0.00 O ATOM 633 CB ASP A 47 -6.573 3.032 14.817 1.00 0.00 C ATOM 634 CG ASP A 47 -6.717 2.001 15.919 1.00 0.00 C ATOM 635 OD1 ASP A 47 -7.868 1.662 16.268 1.00 0.00 O ATOM 636 OD2 ASP A 47 -5.680 1.532 16.432 1.00 0.00 O ATOM 0 H ASP A 47 -4.675 2.036 13.588 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.481 1.634 13.462 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.595 3.508 14.894 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.320 3.814 14.955 1.00 0.00 H new ATOM 641 N GLN A 48 -6.247 4.159 11.800 1.00 0.00 N ATOM 642 CA GLN A 48 -6.564 5.205 10.835 1.00 0.00 C ATOM 643 C GLN A 48 -7.029 4.603 9.513 1.00 0.00 C ATOM 644 O GLN A 48 -7.775 5.230 8.762 1.00 0.00 O ATOM 645 CB GLN A 48 -5.346 6.099 10.601 1.00 0.00 C ATOM 646 CG GLN A 48 -5.043 7.032 11.762 1.00 0.00 C ATOM 647 CD GLN A 48 -6.096 8.109 11.935 1.00 0.00 C ATOM 648 OE1 GLN A 48 -6.159 9.062 11.157 1.00 0.00 O ATOM 649 NE2 GLN A 48 -6.930 7.965 12.958 1.00 0.00 N ATOM 0 H GLN A 48 -5.249 3.996 11.933 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.375 5.808 11.244 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.475 5.471 10.414 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -5.509 6.693 9.702 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.969 6.450 12.681 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -4.072 7.501 11.603 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.842 7.160 13.578 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.658 8.659 13.124 1.00 0.00 H new ATOM 658 N GLY A 49 -6.583 3.381 9.235 1.00 0.00 N ATOM 659 CA GLY A 49 -6.964 2.715 8.003 1.00 0.00 C ATOM 660 C GLY A 49 -5.838 2.685 6.989 1.00 0.00 C ATOM 661 O GLY A 49 -6.069 2.838 5.789 1.00 0.00 O ATOM 0 H GLY A 49 -5.965 2.841 9.841 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.275 1.695 8.226 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.825 3.223 7.570 1.00 0.00 H new ATOM 665 N PHE A 50 -4.615 2.489 7.470 1.00 0.00 N ATOM 666 CA PHE A 50 -3.448 2.443 6.597 1.00 0.00 C ATOM 667 C PHE A 50 -2.803 1.060 6.624 1.00 0.00 C ATOM 668 O PHE A 50 -2.715 0.425 7.675 1.00 0.00 O ATOM 669 CB PHE A 50 -2.427 3.502 7.018 1.00 0.00 C ATOM 670 CG PHE A 50 -2.742 4.877 6.501 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.657 5.684 7.158 1.00 0.00 C ATOM 672 CD2 PHE A 50 -2.124 5.362 5.360 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.949 6.950 6.684 1.00 0.00 C ATOM 674 CE2 PHE A 50 -2.412 6.626 4.883 1.00 0.00 C ATOM 675 CZ PHE A 50 -3.325 7.422 5.546 1.00 0.00 C ATOM 0 H PHE A 50 -4.406 2.359 8.460 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.778 2.651 5.579 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.377 3.534 8.106 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.440 3.206 6.662 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -4.147 5.321 8.049 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.409 4.745 4.837 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.665 7.569 7.204 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.923 6.991 3.992 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.551 8.411 5.176 1.00 0.00 H new ATOM 685 N TYR A 51 -2.356 0.600 5.461 1.00 0.00 N ATOM 686 CA TYR A 51 -1.722 -0.709 5.349 1.00 0.00 C ATOM 687 C TYR A 51 -0.202 -0.582 5.373 1.00 0.00 C ATOM 688 O TYR A 51 0.345 0.498 5.149 1.00 0.00 O ATOM 689 CB TYR A 51 -2.167 -1.406 4.063 1.00 0.00 C ATOM 690 CG TYR A 51 -3.503 -2.105 4.183 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.739 -3.025 5.197 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.529 -1.844 3.283 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.957 -3.666 5.310 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.751 -2.480 3.390 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.960 -3.390 4.405 1.00 0.00 C ATOM 696 OH TYR A 51 -7.175 -4.026 4.515 1.00 0.00 O ATOM 0 H TYR A 51 -2.421 1.114 4.582 1.00 0.00 H new ATOM 0 HA TYR A 51 -2.032 -1.309 6.205 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.223 -0.670 3.261 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.410 -2.135 3.774 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.957 -3.243 5.909 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.369 -1.132 2.487 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.123 -4.380 6.103 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.538 -2.266 2.683 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.425 -4.092 5.460 1.00 0.00 H new ATOM 706 N TYR A 52 0.473 -1.693 5.645 1.00 0.00 N ATOM 707 CA TYR A 52 1.930 -1.707 5.699 1.00 0.00 C ATOM 708 C TYR A 52 2.514 -2.436 4.493 1.00 0.00 C ATOM 709 O TYR A 52 2.503 -3.665 4.431 1.00 0.00 O ATOM 710 CB TYR A 52 2.406 -2.374 6.991 1.00 0.00 C ATOM 711 CG TYR A 52 3.906 -2.332 7.177 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.591 -1.123 7.184 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.638 -3.500 7.345 1.00 0.00 C ATOM 714 CE1 TYR A 52 5.962 -1.079 7.353 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.009 -3.466 7.516 1.00 0.00 C ATOM 716 CZ TYR A 52 6.666 -2.253 7.519 1.00 0.00 C ATOM 717 OH TYR A 52 8.031 -2.215 7.688 1.00 0.00 O ATOM 0 H TYR A 52 0.035 -2.595 5.831 1.00 0.00 H new ATOM 0 HA TYR A 52 2.279 -0.674 5.680 1.00 0.00 H new ATOM 0 HB2 TYR A 52 1.929 -1.884 7.840 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.077 -3.413 6.996 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.042 -0.202 7.055 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.127 -4.451 7.342 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.479 -0.131 7.355 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.563 -4.384 7.647 1.00 0.00 H new ATOM 0 HH TYR A 52 8.373 -3.127 7.792 1.00 0.00 H new ATOM 727 N GLY A 53 3.023 -1.668 3.535 1.00 0.00 N ATOM 728 CA GLY A 53 3.605 -2.257 2.343 1.00 0.00 C ATOM 729 C GLY A 53 4.810 -1.485 1.844 1.00 0.00 C ATOM 730 O GLY A 53 5.281 -0.561 2.507 1.00 0.00 O ATOM 0 H GLY A 53 3.043 -0.649 3.563 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.899 -3.285 2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.852 -2.297 1.556 1.00 0.00 H new ATOM 734 N GLU A 54 5.312 -1.865 0.673 1.00 0.00 N ATOM 735 CA GLU A 54 6.472 -1.203 0.088 1.00 0.00 C ATOM 736 C GLU A 54 6.395 -1.216 -1.436 1.00 0.00 C ATOM 737 O GLU A 54 5.987 -2.209 -2.040 1.00 0.00 O ATOM 738 CB GLU A 54 7.762 -1.883 0.550 1.00 0.00 C ATOM 739 CG GLU A 54 8.044 -3.198 -0.157 1.00 0.00 C ATOM 740 CD GLU A 54 9.252 -3.919 0.409 1.00 0.00 C ATOM 741 OE1 GLU A 54 10.378 -3.403 0.254 1.00 0.00 O ATOM 742 OE2 GLU A 54 9.070 -4.999 1.009 1.00 0.00 O ATOM 0 H GLU A 54 4.934 -2.628 0.111 1.00 0.00 H new ATOM 0 HA GLU A 54 6.475 -0.167 0.426 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.599 -1.205 0.385 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.704 -2.063 1.624 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.170 -3.844 -0.076 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.203 -3.008 -1.218 1.00 0.00 H new ATOM 749 N LEU A 55 6.789 -0.106 -2.051 1.00 0.00 N ATOM 750 CA LEU A 55 6.764 0.012 -3.505 1.00 0.00 C ATOM 751 C LEU A 55 8.040 0.671 -4.019 1.00 0.00 C ATOM 752 O LEU A 55 8.340 1.815 -3.680 1.00 0.00 O ATOM 753 CB LEU A 55 5.544 0.820 -3.950 1.00 0.00 C ATOM 754 CG LEU A 55 5.394 1.034 -5.457 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.515 -0.047 -6.065 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.822 2.415 -5.745 1.00 0.00 C ATOM 0 H LEU A 55 7.129 0.724 -1.566 1.00 0.00 H new ATOM 0 HA LEU A 55 6.700 -0.992 -3.926 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.648 0.319 -3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.584 1.796 -3.467 1.00 0.00 H new ATOM 0 HG LEU A 55 6.381 0.969 -5.914 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.420 0.122 -7.138 1.00 0.00 H new ATOM 0 HD12 LEU A 55 4.966 -1.024 -5.890 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.528 -0.015 -5.604 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.722 2.550 -6.822 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.843 2.509 -5.275 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.491 3.177 -5.344 1.00 0.00 H new ATOM 768 N GLY A 56 8.787 -0.059 -4.843 1.00 0.00 N ATOM 769 CA GLY A 56 10.020 0.472 -5.393 1.00 0.00 C ATOM 770 C GLY A 56 11.219 0.188 -4.509 1.00 0.00 C ATOM 771 O GLY A 56 12.363 0.337 -4.936 1.00 0.00 O ATOM 0 H GLY A 56 8.560 -1.008 -5.139 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.190 0.041 -6.380 1.00 0.00 H new ATOM 0 HA3 GLY A 56 9.920 1.549 -5.529 1.00 0.00 H new ATOM 775 N GLY A 57 10.956 -0.221 -3.272 1.00 0.00 N ATOM 776 CA GLY A 57 12.032 -0.519 -2.344 1.00 0.00 C ATOM 777 C GLY A 57 11.971 0.335 -1.093 1.00 0.00 C ATOM 778 O GLY A 57 12.950 0.433 -0.352 1.00 0.00 O ATOM 0 H GLY A 57 10.017 -0.351 -2.895 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.986 -1.572 -2.064 1.00 0.00 H new ATOM 0 HA3 GLY A 57 12.990 -0.363 -2.841 1.00 0.00 H new ATOM 782 N HIS A 58 10.820 0.955 -0.857 1.00 0.00 N ATOM 783 CA HIS A 58 10.636 1.806 0.314 1.00 0.00 C ATOM 784 C HIS A 58 9.396 1.389 1.099 1.00 0.00 C ATOM 785 O HIS A 58 8.288 1.363 0.561 1.00 0.00 O ATOM 786 CB HIS A 58 10.519 3.271 -0.108 1.00 0.00 C ATOM 787 CG HIS A 58 11.777 3.826 -0.701 1.00 0.00 C ATOM 788 ND1 HIS A 58 12.865 4.200 0.058 1.00 0.00 N ATOM 789 CD2 HIS A 58 12.117 4.068 -1.988 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.820 4.650 -0.736 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.391 4.580 -1.984 1.00 0.00 N ATOM 0 H HIS A 58 10.001 0.885 -1.460 1.00 0.00 H new ATOM 0 HA HIS A 58 11.508 1.690 0.958 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.711 3.368 -0.834 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.241 3.869 0.760 1.00 0.00 H new ATOM 0 HD2 HIS A 58 11.501 3.891 -2.857 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.787 5.013 -0.419 1.00 0.00 H new ATOM 0 HE2 HIS A 58 13.920 4.861 -2.810 1.00 0.00 H new ATOM 799 N ARG A 59 9.589 1.063 2.373 1.00 0.00 N ATOM 800 CA ARG A 59 8.487 0.646 3.230 1.00 0.00 C ATOM 801 C ARG A 59 7.800 1.854 3.859 1.00 0.00 C ATOM 802 O ARG A 59 8.408 2.911 4.024 1.00 0.00 O ATOM 803 CB ARG A 59 8.993 -0.294 4.326 1.00 0.00 C ATOM 804 CG ARG A 59 9.184 -1.728 3.859 1.00 0.00 C ATOM 805 CD ARG A 59 9.939 -2.553 4.889 1.00 0.00 C ATOM 806 NE ARG A 59 10.751 -3.595 4.266 1.00 0.00 N ATOM 807 CZ ARG A 59 11.486 -4.463 4.953 1.00 0.00 C ATOM 808 NH1 ARG A 59 11.509 -4.415 6.278 1.00 0.00 N ATOM 809 NH2 ARG A 59 12.198 -5.383 4.315 1.00 0.00 N ATOM 0 H ARG A 59 10.499 1.080 2.834 1.00 0.00 H new ATOM 0 HA ARG A 59 7.761 0.117 2.613 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.941 0.084 4.708 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.288 -0.282 5.157 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.212 -2.183 3.669 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.729 -1.735 2.915 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.580 -1.898 5.479 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.229 -3.010 5.579 1.00 0.00 H new ATOM 0 HE ARG A 59 10.754 -3.660 3.248 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.962 -3.711 6.772 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.074 -5.083 6.803 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.182 -5.425 3.296 1.00 0.00 H new ATOM 0 HH22 ARG A 59 12.762 -6.049 4.844 1.00 0.00 H new ATOM 823 N GLY A 60 6.527 1.690 4.208 1.00 0.00 N ATOM 824 CA GLY A 60 5.778 2.775 4.813 1.00 0.00 C ATOM 825 C GLY A 60 4.285 2.511 4.831 1.00 0.00 C ATOM 826 O GLY A 60 3.814 1.529 4.254 1.00 0.00 O ATOM 0 H GLY A 60 6.002 0.825 4.082 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.129 2.929 5.833 1.00 0.00 H new ATOM 0 HA3 GLY A 60 5.974 3.697 4.266 1.00 0.00 H new ATOM 830 N LEU A 61 3.539 3.386 5.495 1.00 0.00 N ATOM 831 CA LEU A 61 2.090 3.241 5.587 1.00 0.00 C ATOM 832 C LEU A 61 1.413 3.721 4.307 1.00 0.00 C ATOM 833 O LEU A 61 1.686 4.818 3.821 1.00 0.00 O ATOM 834 CB LEU A 61 1.555 4.027 6.786 1.00 0.00 C ATOM 835 CG LEU A 61 1.815 3.412 8.161 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.380 4.365 9.263 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.096 2.077 8.294 1.00 0.00 C ATOM 0 H LEU A 61 3.913 4.203 5.978 1.00 0.00 H new ATOM 0 HA LEU A 61 1.862 2.184 5.722 1.00 0.00 H new ATOM 0 HB2 LEU A 61 1.995 5.024 6.767 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.479 4.151 6.663 1.00 0.00 H new ATOM 0 HG LEU A 61 2.886 3.237 8.262 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.573 3.910 10.235 1.00 0.00 H new ATOM 0 HD12 LEU A 61 1.940 5.296 9.181 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.315 4.573 9.165 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.293 1.654 9.279 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.023 2.228 8.171 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.456 1.392 7.527 1.00 0.00 H new ATOM 849 N VAL A 62 0.526 2.891 3.767 1.00 0.00 N ATOM 850 CA VAL A 62 -0.194 3.231 2.545 1.00 0.00 C ATOM 851 C VAL A 62 -1.694 3.327 2.800 1.00 0.00 C ATOM 852 O VAL A 62 -2.228 2.736 3.739 1.00 0.00 O ATOM 853 CB VAL A 62 0.063 2.195 1.436 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.430 2.414 0.806 1.00 0.00 C ATOM 855 CG2 VAL A 62 -0.059 0.782 1.988 1.00 0.00 C ATOM 0 H VAL A 62 0.289 1.979 4.156 1.00 0.00 H new ATOM 0 HA VAL A 62 0.178 4.202 2.217 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.692 2.324 0.661 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.593 1.672 0.024 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.475 3.413 0.373 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.202 2.314 1.569 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.126 0.063 1.190 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.672 0.638 2.783 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -1.063 0.632 2.386 1.00 0.00 H new ATOM 865 N PRO A 63 -2.392 4.087 1.944 1.00 0.00 N ATOM 866 CA PRO A 63 -3.842 4.278 2.054 1.00 0.00 C ATOM 867 C PRO A 63 -4.620 3.011 1.716 1.00 0.00 C ATOM 868 O PRO A 63 -4.414 2.407 0.663 1.00 0.00 O ATOM 869 CB PRO A 63 -4.135 5.375 1.028 1.00 0.00 C ATOM 870 CG PRO A 63 -3.033 5.266 0.032 1.00 0.00 C ATOM 871 CD PRO A 63 -1.821 4.820 0.802 1.00 0.00 C ATOM 0 HA PRO A 63 -4.143 4.535 3.070 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -5.108 5.229 0.559 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.151 6.360 1.495 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.284 4.550 -0.750 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.854 6.223 -0.458 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -1.174 4.183 0.199 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -1.219 5.667 1.129 1.00 0.00 H new ATOM 879 N ALA A 64 -5.514 2.613 2.615 1.00 0.00 N ATOM 880 CA ALA A 64 -6.325 1.419 2.410 1.00 0.00 C ATOM 881 C ALA A 64 -7.607 1.750 1.652 1.00 0.00 C ATOM 882 O ALA A 64 -8.498 0.910 1.524 1.00 0.00 O ATOM 883 CB ALA A 64 -6.652 0.768 3.745 1.00 0.00 C ATOM 0 H ALA A 64 -5.695 3.100 3.493 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.749 0.717 1.808 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.258 -0.122 3.577 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.727 0.488 4.249 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -7.206 1.471 4.367 1.00 0.00 H new ATOM 889 N HIS A 65 -7.693 2.978 1.153 1.00 0.00 N ATOM 890 CA HIS A 65 -8.867 3.419 0.408 1.00 0.00 C ATOM 891 C HIS A 65 -8.513 3.698 -1.050 1.00 0.00 C ATOM 892 O HIS A 65 -9.351 3.560 -1.941 1.00 0.00 O ATOM 893 CB HIS A 65 -9.463 4.673 1.049 1.00 0.00 C ATOM 894 CG HIS A 65 -8.487 5.803 1.175 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.506 5.845 2.143 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.344 6.935 0.447 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.803 6.955 2.006 1.00 0.00 C ATOM 898 NE2 HIS A 65 -7.291 7.634 0.983 1.00 0.00 N ATOM 0 H HIS A 65 -6.965 3.685 1.251 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.606 2.619 0.437 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.315 5.004 0.456 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.843 4.420 2.039 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -8.946 7.233 -0.398 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.971 7.256 2.625 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.942 8.531 0.646 1.00 0.00 H new ATOM 906 N LEU A 66 -7.266 4.092 -1.285 1.00 0.00 N ATOM 907 CA LEU A 66 -6.800 4.392 -2.635 1.00 0.00 C ATOM 908 C LEU A 66 -6.463 3.111 -3.391 1.00 0.00 C ATOM 909 O LEU A 66 -6.608 3.042 -4.612 1.00 0.00 O ATOM 910 CB LEU A 66 -5.573 5.304 -2.581 1.00 0.00 C ATOM 911 CG LEU A 66 -5.811 6.719 -2.053 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.502 7.490 -1.984 1.00 0.00 C ATOM 913 CD2 LEU A 66 -6.819 7.452 -2.926 1.00 0.00 C ATOM 0 H LEU A 66 -6.560 4.211 -0.559 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.603 4.905 -3.165 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.818 4.827 -1.956 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.156 5.378 -3.585 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.219 6.646 -1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.691 8.495 -1.606 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.811 6.975 -1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -4.064 7.554 -2.980 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -6.976 8.457 -2.535 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.440 7.514 -3.946 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.765 6.910 -2.923 1.00 0.00 H new ATOM 925 N LEU A 67 -6.015 2.098 -2.658 1.00 0.00 N ATOM 926 CA LEU A 67 -5.659 0.817 -3.259 1.00 0.00 C ATOM 927 C LEU A 67 -6.901 0.090 -3.767 1.00 0.00 C ATOM 928 O LEU A 67 -8.028 0.471 -3.451 1.00 0.00 O ATOM 929 CB LEU A 67 -4.922 -0.058 -2.244 1.00 0.00 C ATOM 930 CG LEU A 67 -3.530 0.421 -1.831 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.882 -0.576 -0.883 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.656 0.640 -3.057 1.00 0.00 C ATOM 0 H LEU A 67 -5.890 2.138 -1.647 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.002 1.012 -4.107 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.538 -0.138 -1.348 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.831 -1.062 -2.658 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.634 1.372 -1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.892 -0.218 -0.600 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.498 -0.683 0.010 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.791 -1.543 -1.378 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.669 0.981 -2.744 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.559 -0.296 -3.607 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.113 1.393 -3.700 1.00 0.00 H new ATOM 944 N ASP A 68 -6.686 -0.958 -4.554 1.00 0.00 N ATOM 945 CA ASP A 68 -7.787 -1.740 -5.103 1.00 0.00 C ATOM 946 C ASP A 68 -7.474 -3.232 -5.048 1.00 0.00 C ATOM 947 O ASP A 68 -6.379 -3.662 -5.413 1.00 0.00 O ATOM 948 CB ASP A 68 -8.070 -1.319 -6.546 1.00 0.00 C ATOM 949 CG ASP A 68 -9.475 -1.677 -6.988 1.00 0.00 C ATOM 950 OD1 ASP A 68 -10.155 -2.425 -6.255 1.00 0.00 O ATOM 951 OD2 ASP A 68 -9.895 -1.210 -8.068 1.00 0.00 O ATOM 0 H ASP A 68 -5.759 -1.286 -4.826 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.673 -1.550 -4.497 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.925 -0.243 -6.643 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.350 -1.799 -7.209 1.00 0.00 H new ATOM 956 N HIS A 69 -8.442 -4.019 -4.588 1.00 0.00 N ATOM 957 CA HIS A 69 -8.270 -5.463 -4.485 1.00 0.00 C ATOM 958 C HIS A 69 -8.390 -6.124 -5.854 1.00 0.00 C ATOM 959 O HIS A 69 -9.490 -6.282 -6.384 1.00 0.00 O ATOM 960 CB HIS A 69 -9.306 -6.054 -3.527 1.00 0.00 C ATOM 961 CG HIS A 69 -9.258 -5.461 -2.153 1.00 0.00 C ATOM 962 ND1 HIS A 69 -8.714 -6.116 -1.069 1.00 0.00 N ATOM 963 CD2 HIS A 69 -9.690 -4.265 -1.690 1.00 0.00 C ATOM 964 CE1 HIS A 69 -8.814 -5.349 0.002 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.403 -4.220 -0.348 1.00 0.00 N ATOM 0 H HIS A 69 -9.354 -3.680 -4.281 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.271 -5.658 -4.094 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.302 -5.904 -3.944 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.150 -7.130 -3.455 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -10.171 -3.490 -2.268 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -8.472 -5.602 0.995 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.611 -3.441 0.277 1.00 0.00 H new ATOM 973 N MET A 70 -7.252 -6.508 -6.422 1.00 0.00 N ATOM 974 CA MET A 70 -7.230 -7.153 -7.730 1.00 0.00 C ATOM 975 C MET A 70 -8.126 -8.388 -7.743 1.00 0.00 C ATOM 976 O MET A 70 -8.112 -9.185 -6.805 1.00 0.00 O ATOM 977 CB MET A 70 -5.799 -7.542 -8.107 1.00 0.00 C ATOM 978 CG MET A 70 -5.050 -6.452 -8.856 1.00 0.00 C ATOM 979 SD MET A 70 -3.676 -7.097 -9.830 1.00 0.00 S ATOM 980 CE MET A 70 -2.302 -6.785 -8.725 1.00 0.00 C ATOM 0 H MET A 70 -6.333 -6.384 -5.997 1.00 0.00 H new ATOM 0 HA MET A 70 -7.611 -6.443 -8.464 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.248 -7.792 -7.200 1.00 0.00 H new ATOM 0 HB3 MET A 70 -5.826 -8.441 -8.722 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.742 -5.927 -9.514 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.672 -5.720 -8.142 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.585 -6.124 -9.213 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.668 -6.313 -7.813 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.815 -7.727 -8.475 1.00 0.00 H new