USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 468 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 Single : A 6 LYS NZ :NH3+ -167:sc= 1.13 (180deg=0.736) USER MOD Single : A 9 LYS NZ :NH3+ -148:sc= 1.25 (180deg=0.0691) USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 1.14 (180deg=0.972) USER MOD Single : A 12 THR OG1 : rot 150:sc=-0.00684 USER MOD Single : A 16 LYS NZ :NH3+ 168:sc= 1.21 (180deg=0.797) USER MOD Single : A 24 LYS NZ :NH3+ 163:sc= -0.0596 (180deg=-0.458) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 177:sc= 1.3 (180deg=1.14) USER MOD Single : A 42 LYS NZ :NH3+ 168:sc= 1.05 (180deg=0.969) USER MOD Single : A 46 THR OG1 : rot -71:sc= -0.511! USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -1.56 X(o=-1.6,f=-1.4) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot -134:sc= 0.667 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 6 -3.106 3.863 4.726 1.00 0.00 N ATOM 72 CA LYS A 6 -2.278 3.440 5.850 1.00 0.00 C ATOM 73 C LYS A 6 -0.845 3.872 5.585 1.00 0.00 C ATOM 74 O LYS A 6 -0.309 3.520 4.552 1.00 0.00 O ATOM 75 CB LYS A 6 -2.340 1.913 5.950 1.00 0.00 C ATOM 76 CG LYS A 6 -3.730 1.371 6.276 1.00 0.00 C ATOM 77 CD LYS A 6 -3.978 0.012 5.646 1.00 0.00 C ATOM 78 CE LYS A 6 -4.044 0.116 4.117 1.00 0.00 C ATOM 79 NZ LYS A 6 -4.333 -1.182 3.483 1.00 0.00 N ATOM 0 HA LYS A 6 -2.632 3.887 6.779 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.005 1.483 5.006 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.642 1.580 6.718 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.844 1.294 7.357 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.484 2.075 5.925 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.183 -0.676 5.933 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.911 -0.404 6.026 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.814 0.835 3.836 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.096 0.500 3.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.153 -1.117 2.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.721 -1.914 3.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.330 -1.433 3.644 1.00 0.00 H new ATOM 93 N PRO A 7 -0.225 4.678 6.472 1.00 0.00 N ATOM 94 CA PRO A 7 1.155 5.130 6.301 1.00 0.00 C ATOM 95 C PRO A 7 2.219 4.236 6.982 1.00 0.00 C ATOM 96 O PRO A 7 1.944 3.528 7.978 1.00 0.00 O ATOM 97 CB PRO A 7 1.140 6.519 6.932 1.00 0.00 C ATOM 98 CG PRO A 7 0.015 6.504 7.929 1.00 0.00 C ATOM 99 CD PRO A 7 -0.824 5.263 7.676 1.00 0.00 C ATOM 0 HA PRO A 7 1.443 5.104 5.250 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.091 6.738 7.418 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.983 7.290 6.177 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.408 6.497 8.946 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.594 7.402 7.829 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.783 4.573 8.519 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.873 5.514 7.520 1.00 0.00 H new ATOM 107 N VAL A 8 3.430 4.299 6.462 1.00 0.00 N ATOM 108 CA VAL A 8 4.548 3.533 6.974 1.00 0.00 C ATOM 109 C VAL A 8 5.741 4.467 7.166 1.00 0.00 C ATOM 110 O VAL A 8 5.847 5.501 6.490 1.00 0.00 O ATOM 111 CB VAL A 8 4.944 2.357 6.004 1.00 0.00 C ATOM 112 CG1 VAL A 8 5.490 2.859 4.683 1.00 0.00 C ATOM 113 CG2 VAL A 8 5.906 1.365 6.659 1.00 0.00 C ATOM 0 H VAL A 8 3.667 4.889 5.665 1.00 0.00 H new ATOM 0 HA VAL A 8 4.254 3.089 7.925 1.00 0.00 H new ATOM 0 HB VAL A 8 4.020 1.820 5.788 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.748 2.010 4.050 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.735 3.467 4.185 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.380 3.462 4.863 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.149 0.573 5.951 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.819 1.883 6.952 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.436 0.931 7.542 1.00 0.00 H new ATOM 123 N LYS A 9 6.596 4.132 8.094 1.00 0.00 N ATOM 124 CA LYS A 9 7.799 4.881 8.343 1.00 0.00 C ATOM 125 C LYS A 9 8.789 4.525 7.242 1.00 0.00 C ATOM 126 O LYS A 9 9.263 3.394 7.173 1.00 0.00 O ATOM 127 CB LYS A 9 8.345 4.484 9.711 1.00 0.00 C ATOM 128 CG LYS A 9 9.479 5.338 10.227 1.00 0.00 C ATOM 129 CD LYS A 9 10.027 4.785 11.541 1.00 0.00 C ATOM 130 CE LYS A 9 8.965 4.684 12.659 1.00 0.00 C ATOM 131 NZ LYS A 9 8.356 5.988 13.004 1.00 0.00 N ATOM 0 H LYS A 9 6.476 3.324 8.705 1.00 0.00 H new ATOM 0 HA LYS A 9 7.617 5.956 8.342 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.529 4.518 10.433 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.685 3.449 9.662 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.276 5.378 9.485 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.131 6.360 10.376 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.449 3.796 11.362 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.842 5.423 11.882 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.180 3.996 12.345 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.425 4.258 13.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.107 5.999 14.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.034 6.751 12.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.498 6.132 12.434 1.00 0.00 H new ATOM 145 N VAL A 10 9.071 5.460 6.375 1.00 0.00 N ATOM 146 CA VAL A 10 9.879 5.194 5.210 1.00 0.00 C ATOM 147 C VAL A 10 10.974 6.256 5.018 1.00 0.00 C ATOM 148 O VAL A 10 10.799 7.436 5.357 1.00 0.00 O ATOM 149 CB VAL A 10 8.946 5.088 3.954 1.00 0.00 C ATOM 150 CG1 VAL A 10 8.086 6.319 3.789 1.00 0.00 C ATOM 151 CG2 VAL A 10 9.712 4.828 2.686 1.00 0.00 C ATOM 0 H VAL A 10 8.750 6.425 6.453 1.00 0.00 H new ATOM 0 HA VAL A 10 10.399 4.246 5.349 1.00 0.00 H new ATOM 0 HB VAL A 10 8.299 4.230 4.137 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.454 6.206 2.908 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.459 6.446 4.671 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.724 7.195 3.669 1.00 0.00 H new ATOM 0 HG21 VAL A 10 9.018 4.764 1.848 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.416 5.642 2.513 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.259 3.889 2.777 1.00 0.00 H new ATOM 161 N LYS A 11 12.115 5.811 4.535 1.00 0.00 N ATOM 162 CA LYS A 11 13.218 6.683 4.218 1.00 0.00 C ATOM 163 C LYS A 11 12.967 7.289 2.853 1.00 0.00 C ATOM 164 O LYS A 11 12.486 6.599 1.938 1.00 0.00 O ATOM 165 CB LYS A 11 14.514 5.876 4.184 1.00 0.00 C ATOM 166 CG LYS A 11 14.837 5.179 5.492 1.00 0.00 C ATOM 167 CD LYS A 11 16.034 4.266 5.350 1.00 0.00 C ATOM 168 CE LYS A 11 16.331 3.542 6.647 1.00 0.00 C ATOM 169 NZ LYS A 11 16.708 4.467 7.732 1.00 0.00 N ATOM 0 H LYS A 11 12.301 4.825 4.351 1.00 0.00 H new ATOM 0 HA LYS A 11 13.306 7.467 4.970 1.00 0.00 H new ATOM 0 HB2 LYS A 11 14.445 5.129 3.393 1.00 0.00 H new ATOM 0 HB3 LYS A 11 15.338 6.541 3.924 1.00 0.00 H new ATOM 0 HG2 LYS A 11 15.035 5.923 6.263 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.973 4.601 5.821 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.848 3.539 4.560 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.905 4.848 5.049 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.454 2.969 6.949 1.00 0.00 H new ATOM 0 HE3 LYS A 11 17.138 2.828 6.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.048 3.922 8.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 17.463 5.101 7.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.880 5.031 8.011 1.00 0.00 H new ATOM 183 N THR A 12 13.255 8.541 2.701 1.00 0.00 N ATOM 184 CA THR A 12 13.039 9.186 1.451 1.00 0.00 C ATOM 185 C THR A 12 14.339 9.134 0.648 1.00 0.00 C ATOM 186 O THR A 12 15.425 8.977 1.236 1.00 0.00 O ATOM 187 CB THR A 12 12.599 10.670 1.623 1.00 0.00 C ATOM 188 OG1 THR A 12 13.694 11.502 2.038 1.00 0.00 O ATOM 189 CG2 THR A 12 11.472 10.806 2.627 1.00 0.00 C ATOM 0 H THR A 12 13.642 9.138 3.432 1.00 0.00 H new ATOM 0 HA THR A 12 12.234 8.665 0.932 1.00 0.00 H new ATOM 0 HB THR A 12 12.249 11.000 0.645 1.00 0.00 H new ATOM 0 HG1 THR A 12 13.564 12.410 1.692 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.192 11.855 2.720 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.611 10.230 2.288 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.801 10.431 3.596 1.00 0.00 H new ATOM 197 N PRO A 13 14.272 9.284 -0.685 1.00 0.00 N ATOM 198 CA PRO A 13 15.457 9.281 -1.550 1.00 0.00 C ATOM 199 C PRO A 13 16.339 10.507 -1.297 1.00 0.00 C ATOM 200 O PRO A 13 17.518 10.534 -1.677 1.00 0.00 O ATOM 201 CB PRO A 13 14.878 9.345 -2.974 1.00 0.00 C ATOM 202 CG PRO A 13 13.429 9.043 -2.832 1.00 0.00 C ATOM 203 CD PRO A 13 13.041 9.456 -1.459 1.00 0.00 C ATOM 0 HA PRO A 13 16.086 8.408 -1.373 1.00 0.00 H new ATOM 0 HB2 PRO A 13 15.031 10.330 -3.415 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.366 8.623 -3.628 1.00 0.00 H new ATOM 0 HG2 PRO A 13 12.846 9.583 -3.578 1.00 0.00 H new ATOM 0 HG3 PRO A 13 13.238 7.981 -2.986 1.00 0.00 H new ATOM 0 HD2 PRO A 13 12.693 10.489 -1.435 1.00 0.00 H new ATOM 0 HD3 PRO A 13 12.232 8.838 -1.068 1.00 0.00 H new ATOM 211 N ALA A 14 15.768 11.511 -0.658 1.00 0.00 N ATOM 212 CA ALA A 14 16.486 12.731 -0.350 1.00 0.00 C ATOM 213 C ALA A 14 17.259 12.618 0.968 1.00 0.00 C ATOM 214 O ALA A 14 18.079 13.486 1.291 1.00 0.00 O ATOM 215 CB ALA A 14 15.534 13.899 -0.310 1.00 0.00 C ATOM 0 H ALA A 14 14.799 11.503 -0.340 1.00 0.00 H new ATOM 0 HA ALA A 14 17.217 12.897 -1.141 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.085 14.810 -0.078 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.049 14.006 -1.280 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.779 13.727 0.457 1.00 0.00 H new ATOM 221 N GLY A 15 16.987 11.571 1.731 1.00 0.00 N ATOM 222 CA GLY A 15 17.725 11.338 2.961 1.00 0.00 C ATOM 223 C GLY A 15 16.934 11.686 4.205 1.00 0.00 C ATOM 224 O GLY A 15 17.506 11.918 5.281 1.00 0.00 O ATOM 0 H GLY A 15 16.269 10.877 1.523 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.020 10.290 3.007 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.642 11.927 2.944 1.00 0.00 H new ATOM 228 N LYS A 16 15.636 11.743 4.072 1.00 0.00 N ATOM 229 CA LYS A 16 14.772 12.025 5.170 1.00 0.00 C ATOM 230 C LYS A 16 14.107 10.765 5.621 1.00 0.00 C ATOM 231 O LYS A 16 14.174 9.746 4.943 1.00 0.00 O ATOM 232 CB LYS A 16 13.719 13.063 4.778 1.00 0.00 C ATOM 233 CG LYS A 16 14.275 14.449 4.538 1.00 0.00 C ATOM 234 CD LYS A 16 14.833 15.013 5.822 1.00 0.00 C ATOM 235 CE LYS A 16 15.415 16.415 5.660 1.00 0.00 C ATOM 236 NZ LYS A 16 14.409 17.419 5.233 1.00 0.00 N ATOM 0 H LYS A 16 15.151 11.593 3.187 1.00 0.00 H new ATOM 0 HA LYS A 16 15.366 12.434 5.987 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.211 12.726 3.874 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.967 13.117 5.565 1.00 0.00 H new ATOM 0 HG2 LYS A 16 15.056 14.410 3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.491 15.102 4.155 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.044 15.039 6.573 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.609 14.346 6.198 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.855 16.730 6.606 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.222 16.384 4.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.807 18.374 5.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.155 17.255 4.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.559 17.332 5.826 1.00 0.00 H new ATOM 250 N GLU A 17 13.493 10.835 6.749 1.00 0.00 N ATOM 251 CA GLU A 17 12.753 9.722 7.309 1.00 0.00 C ATOM 252 C GLU A 17 11.453 10.242 7.837 1.00 0.00 C ATOM 253 O GLU A 17 11.434 11.067 8.754 1.00 0.00 O ATOM 254 CB GLU A 17 13.541 8.993 8.412 1.00 0.00 C ATOM 255 CG GLU A 17 14.781 8.270 7.906 1.00 0.00 C ATOM 256 CD GLU A 17 15.539 7.561 8.993 1.00 0.00 C ATOM 257 OE1 GLU A 17 16.309 8.225 9.723 1.00 0.00 O ATOM 258 OE2 GLU A 17 15.402 6.320 9.134 1.00 0.00 O ATOM 0 H GLU A 17 13.481 11.673 7.330 1.00 0.00 H new ATOM 0 HA GLU A 17 12.576 8.985 6.525 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.838 9.716 9.172 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.884 8.272 8.898 1.00 0.00 H new ATOM 0 HG2 GLU A 17 14.487 7.546 7.146 1.00 0.00 H new ATOM 0 HG3 GLU A 17 15.441 8.990 7.422 1.00 0.00 H new ATOM 265 N ALA A 18 10.386 9.813 7.243 1.00 0.00 N ATOM 266 CA ALA A 18 9.081 10.276 7.613 1.00 0.00 C ATOM 267 C ALA A 18 8.095 9.173 7.393 1.00 0.00 C ATOM 268 O ALA A 18 8.395 8.188 6.716 1.00 0.00 O ATOM 269 CB ALA A 18 8.697 11.502 6.788 1.00 0.00 C ATOM 0 H ALA A 18 10.392 9.130 6.485 1.00 0.00 H new ATOM 0 HA ALA A 18 9.081 10.562 8.665 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.703 11.841 7.081 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.419 12.299 6.964 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.694 11.242 5.729 1.00 0.00 H new ATOM 275 N GLU A 19 6.946 9.300 7.963 1.00 0.00 N ATOM 276 CA GLU A 19 5.943 8.312 7.770 1.00 0.00 C ATOM 277 C GLU A 19 5.034 8.770 6.670 1.00 0.00 C ATOM 278 O GLU A 19 4.232 9.684 6.841 1.00 0.00 O ATOM 279 CB GLU A 19 5.209 8.027 9.067 1.00 0.00 C ATOM 280 CG GLU A 19 6.181 7.719 10.183 1.00 0.00 C ATOM 281 CD GLU A 19 5.546 7.256 11.437 1.00 0.00 C ATOM 282 OE1 GLU A 19 4.781 8.009 12.053 1.00 0.00 O ATOM 283 OE2 GLU A 19 5.846 6.135 11.874 1.00 0.00 O ATOM 0 H GLU A 19 6.678 10.078 8.566 1.00 0.00 H new ATOM 0 HA GLU A 19 6.391 7.364 7.471 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.598 8.887 9.340 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.531 7.185 8.928 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.879 6.955 9.840 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.767 8.613 10.395 1.00 0.00 H new ATOM 290 N LEU A 20 5.196 8.164 5.546 1.00 0.00 N ATOM 291 CA LEU A 20 4.495 8.542 4.358 1.00 0.00 C ATOM 292 C LEU A 20 3.472 7.497 4.029 1.00 0.00 C ATOM 293 O LEU A 20 3.615 6.327 4.409 1.00 0.00 O ATOM 294 CB LEU A 20 5.479 8.711 3.197 1.00 0.00 C ATOM 295 CG LEU A 20 6.510 9.843 3.322 1.00 0.00 C ATOM 296 CD1 LEU A 20 7.519 9.759 2.193 1.00 0.00 C ATOM 297 CD2 LEU A 20 5.822 11.200 3.291 1.00 0.00 C ATOM 0 H LEU A 20 5.831 7.376 5.419 1.00 0.00 H new ATOM 0 HA LEU A 20 3.991 9.494 4.523 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.019 7.773 3.070 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.904 8.874 2.285 1.00 0.00 H new ATOM 0 HG LEU A 20 7.026 9.731 4.276 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.244 10.566 2.292 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.035 8.800 2.237 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.004 9.850 1.237 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.569 11.989 3.381 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.285 11.314 2.349 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.119 11.270 4.121 1.00 0.00 H new ATOM 309 N VAL A 21 2.441 7.903 3.373 1.00 0.00 N ATOM 310 CA VAL A 21 1.414 7.007 2.984 1.00 0.00 C ATOM 311 C VAL A 21 1.583 6.611 1.514 1.00 0.00 C ATOM 312 O VAL A 21 1.767 7.474 0.643 1.00 0.00 O ATOM 313 CB VAL A 21 0.012 7.615 3.278 1.00 0.00 C ATOM 314 CG1 VAL A 21 -0.215 8.932 2.558 1.00 0.00 C ATOM 315 CG2 VAL A 21 -1.088 6.634 2.981 1.00 0.00 C ATOM 0 H VAL A 21 2.288 8.871 3.091 1.00 0.00 H new ATOM 0 HA VAL A 21 1.493 6.095 3.576 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.013 7.833 4.346 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.208 9.312 2.798 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.537 9.655 2.876 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.137 8.777 1.482 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.053 7.093 3.198 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.049 6.351 1.929 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.961 5.746 3.600 1.00 0.00 H new ATOM 325 N PRO A 22 1.624 5.307 1.225 1.00 0.00 N ATOM 326 CA PRO A 22 1.745 4.832 -0.131 1.00 0.00 C ATOM 327 C PRO A 22 0.472 5.087 -0.929 1.00 0.00 C ATOM 328 O PRO A 22 -0.645 4.771 -0.489 1.00 0.00 O ATOM 329 CB PRO A 22 2.018 3.337 0.008 1.00 0.00 C ATOM 330 CG PRO A 22 1.496 2.966 1.351 1.00 0.00 C ATOM 331 CD PRO A 22 1.578 4.200 2.202 1.00 0.00 C ATOM 0 HA PRO A 22 2.537 5.348 -0.674 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.518 2.771 -0.778 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.084 3.123 -0.073 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.468 2.611 1.282 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.084 2.157 1.785 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.716 4.287 2.863 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.465 4.190 2.835 1.00 0.00 H new ATOM 339 N GLU A 23 0.656 5.656 -2.082 1.00 0.00 N ATOM 340 CA GLU A 23 -0.417 6.006 -2.974 1.00 0.00 C ATOM 341 C GLU A 23 -0.891 4.842 -3.785 1.00 0.00 C ATOM 342 O GLU A 23 -2.045 4.794 -4.214 1.00 0.00 O ATOM 343 CB GLU A 23 0.002 7.150 -3.865 1.00 0.00 C ATOM 344 CG GLU A 23 -0.168 8.497 -3.203 1.00 0.00 C ATOM 345 CD GLU A 23 -1.620 8.759 -2.859 1.00 0.00 C ATOM 346 OE1 GLU A 23 -2.147 8.175 -1.902 1.00 0.00 O ATOM 347 OE2 GLU A 23 -2.269 9.561 -3.542 1.00 0.00 O ATOM 0 H GLU A 23 1.580 5.898 -2.441 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.262 6.321 -2.361 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.046 7.019 -4.151 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.585 7.124 -4.783 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.436 8.539 -2.297 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.198 9.280 -3.867 1.00 0.00 H new ATOM 354 N LYS A 24 -0.020 3.938 -4.002 1.00 0.00 N ATOM 355 CA LYS A 24 -0.328 2.748 -4.722 1.00 0.00 C ATOM 356 C LYS A 24 0.457 1.631 -4.097 1.00 0.00 C ATOM 357 O LYS A 24 1.641 1.806 -3.836 1.00 0.00 O ATOM 358 CB LYS A 24 0.048 2.914 -6.201 1.00 0.00 C ATOM 359 CG LYS A 24 -0.310 1.719 -7.045 1.00 0.00 C ATOM 360 CD LYS A 24 0.089 1.888 -8.495 1.00 0.00 C ATOM 361 CE LYS A 24 -0.326 0.668 -9.307 1.00 0.00 C ATOM 362 NZ LYS A 24 -1.783 0.420 -9.232 1.00 0.00 N ATOM 0 H LYS A 24 0.947 3.995 -3.683 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.395 2.532 -4.677 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.455 3.795 -6.600 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.120 3.096 -6.278 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.178 0.833 -6.639 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.385 1.546 -6.986 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.380 2.782 -8.906 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.167 2.031 -8.568 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.036 0.810 -10.348 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.210 -0.209 -8.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.067 -0.218 -10.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.014 -0.018 -8.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.294 1.321 -9.323 1.00 0.00 H new ATOM 376 N VAL A 25 -0.191 0.531 -3.802 1.00 0.00 N ATOM 377 CA VAL A 25 0.483 -0.611 -3.206 1.00 0.00 C ATOM 378 C VAL A 25 0.299 -1.854 -4.059 1.00 0.00 C ATOM 379 O VAL A 25 -0.784 -2.091 -4.611 1.00 0.00 O ATOM 380 CB VAL A 25 0.008 -0.908 -1.745 1.00 0.00 C ATOM 381 CG1 VAL A 25 0.312 0.256 -0.829 1.00 0.00 C ATOM 382 CG2 VAL A 25 -1.479 -1.245 -1.688 1.00 0.00 C ATOM 0 H VAL A 25 -1.189 0.396 -3.963 1.00 0.00 H new ATOM 0 HA VAL A 25 1.539 -0.346 -3.161 1.00 0.00 H new ATOM 0 HB VAL A 25 0.563 -1.781 -1.402 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.028 0.023 0.180 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.387 0.438 -0.817 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.203 1.147 -1.189 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.768 -1.444 -0.656 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.058 -0.404 -2.071 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.676 -2.128 -2.297 1.00 0.00 H new ATOM 392 N TRP A 26 1.345 -2.613 -4.201 1.00 0.00 N ATOM 393 CA TRP A 26 1.301 -3.852 -4.934 1.00 0.00 C ATOM 394 C TRP A 26 2.162 -4.885 -4.250 1.00 0.00 C ATOM 395 O TRP A 26 3.051 -4.534 -3.464 1.00 0.00 O ATOM 396 CB TRP A 26 1.678 -3.666 -6.425 1.00 0.00 C ATOM 397 CG TRP A 26 3.025 -3.027 -6.702 1.00 0.00 C ATOM 398 CD1 TRP A 26 4.185 -3.662 -7.022 1.00 0.00 C ATOM 399 CD2 TRP A 26 3.328 -1.627 -6.699 1.00 0.00 C ATOM 400 NE1 TRP A 26 5.184 -2.743 -7.237 1.00 0.00 N ATOM 401 CE2 TRP A 26 4.679 -1.482 -7.033 1.00 0.00 C ATOM 402 CE3 TRP A 26 2.584 -0.492 -6.442 1.00 0.00 C ATOM 403 CZ2 TRP A 26 5.293 -0.230 -7.127 1.00 0.00 C ATOM 404 CZ3 TRP A 26 3.188 0.741 -6.528 1.00 0.00 C ATOM 405 CH2 TRP A 26 4.525 0.868 -6.867 1.00 0.00 C ATOM 0 H TRP A 26 2.261 -2.392 -3.810 1.00 0.00 H new ATOM 0 HA TRP A 26 0.272 -4.212 -4.934 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.657 -4.643 -6.908 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.907 -3.059 -6.900 1.00 0.00 H new ATOM 0 HD1 TRP A 26 4.304 -4.733 -7.096 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.144 -2.962 -7.504 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.540 -0.572 -6.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.335 -0.135 -7.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.607 1.629 -6.327 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.967 1.852 -6.927 1.00 0.00 H new ATOM 416 N ALA A 27 1.899 -6.136 -4.517 1.00 0.00 N ATOM 417 CA ALA A 27 2.604 -7.206 -3.873 1.00 0.00 C ATOM 418 C ALA A 27 3.256 -8.122 -4.877 1.00 0.00 C ATOM 419 O ALA A 27 2.854 -8.189 -6.043 1.00 0.00 O ATOM 420 CB ALA A 27 1.665 -8.000 -2.974 1.00 0.00 C ATOM 0 H ALA A 27 1.191 -6.439 -5.186 1.00 0.00 H new ATOM 0 HA ALA A 27 3.390 -6.761 -3.262 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.217 -8.808 -2.494 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.248 -7.342 -2.212 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.856 -8.419 -3.573 1.00 0.00 H new ATOM 426 N LEU A 28 4.292 -8.758 -4.434 1.00 0.00 N ATOM 427 CA LEU A 28 4.996 -9.763 -5.174 1.00 0.00 C ATOM 428 C LEU A 28 5.119 -10.947 -4.247 1.00 0.00 C ATOM 429 O LEU A 28 5.991 -10.965 -3.369 1.00 0.00 O ATOM 430 CB LEU A 28 6.420 -9.311 -5.604 1.00 0.00 C ATOM 431 CG LEU A 28 6.577 -8.160 -6.627 1.00 0.00 C ATOM 432 CD1 LEU A 28 6.185 -6.806 -6.047 1.00 0.00 C ATOM 433 CD2 LEU A 28 8.006 -8.118 -7.133 1.00 0.00 C ATOM 0 H LEU A 28 4.689 -8.587 -3.510 1.00 0.00 H new ATOM 0 HA LEU A 28 4.452 -9.986 -6.092 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.957 -9.021 -4.701 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.930 -10.183 -6.013 1.00 0.00 H new ATOM 0 HG LEU A 28 5.895 -8.361 -7.453 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.314 -6.034 -6.806 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.142 -6.834 -5.731 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.818 -6.581 -5.189 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.113 -7.307 -7.853 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.684 -7.952 -6.296 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.249 -9.065 -7.615 1.00 0.00 H new ATOM 445 N ALA A 29 4.224 -11.883 -4.368 1.00 0.00 N ATOM 446 CA ALA A 29 4.205 -13.014 -3.477 1.00 0.00 C ATOM 447 C ALA A 29 4.582 -14.308 -4.187 1.00 0.00 C ATOM 448 O ALA A 29 3.739 -14.934 -4.845 1.00 0.00 O ATOM 449 CB ALA A 29 2.849 -13.142 -2.797 1.00 0.00 C ATOM 0 H ALA A 29 3.492 -11.888 -5.078 1.00 0.00 H new ATOM 0 HA ALA A 29 4.961 -12.836 -2.712 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.857 -14.003 -2.128 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.643 -12.239 -2.223 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.075 -13.276 -3.552 1.00 0.00 H new ATOM 455 N PRO A 30 5.855 -14.709 -4.105 1.00 0.00 N ATOM 456 CA PRO A 30 6.316 -15.960 -4.663 1.00 0.00 C ATOM 457 C PRO A 30 6.017 -17.110 -3.694 1.00 0.00 C ATOM 458 O PRO A 30 6.164 -16.964 -2.466 1.00 0.00 O ATOM 459 CB PRO A 30 7.843 -15.757 -4.807 1.00 0.00 C ATOM 460 CG PRO A 30 8.121 -14.366 -4.325 1.00 0.00 C ATOM 461 CD PRO A 30 6.954 -13.974 -3.476 1.00 0.00 C ATOM 0 HA PRO A 30 5.833 -16.212 -5.607 1.00 0.00 H new ATOM 0 HB2 PRO A 30 8.392 -16.491 -4.217 1.00 0.00 H new ATOM 0 HB3 PRO A 30 8.157 -15.881 -5.843 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.048 -14.331 -3.752 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.239 -13.680 -5.164 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.093 -14.262 -2.434 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.784 -12.897 -3.489 1.00 0.00 H new ATOM 469 N LYS A 31 5.589 -18.231 -4.225 1.00 0.00 N ATOM 470 CA LYS A 31 5.266 -19.378 -3.404 1.00 0.00 C ATOM 471 C LYS A 31 6.522 -19.940 -2.731 1.00 0.00 C ATOM 472 O LYS A 31 7.554 -20.170 -3.385 1.00 0.00 O ATOM 473 CB LYS A 31 4.512 -20.443 -4.214 1.00 0.00 C ATOM 474 CG LYS A 31 5.237 -20.937 -5.455 1.00 0.00 C ATOM 475 CD LYS A 31 4.366 -21.889 -6.245 1.00 0.00 C ATOM 476 CE LYS A 31 5.084 -22.393 -7.485 1.00 0.00 C ATOM 477 NZ LYS A 31 4.224 -23.277 -8.297 1.00 0.00 N ATOM 0 H LYS A 31 5.455 -18.375 -5.226 1.00 0.00 H new ATOM 0 HA LYS A 31 4.596 -19.053 -2.608 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.310 -21.296 -3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.547 -20.035 -4.514 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.516 -20.089 -6.080 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.161 -21.438 -5.166 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.084 -22.734 -5.617 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.444 -21.386 -6.535 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.405 -21.544 -8.089 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.984 -22.933 -7.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.750 -23.600 -9.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.938 -24.100 -7.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.378 -22.755 -8.601 1.00 0.00 H new ATOM 491 N GLY A 32 6.455 -20.082 -1.424 1.00 0.00 N ATOM 492 CA GLY A 32 7.585 -20.569 -0.662 1.00 0.00 C ATOM 493 C GLY A 32 8.447 -19.426 -0.166 1.00 0.00 C ATOM 494 O GLY A 32 9.437 -19.624 0.536 1.00 0.00 O ATOM 0 H GLY A 32 5.628 -19.867 -0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.230 -21.154 0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.184 -21.237 -1.281 1.00 0.00 H new ATOM 498 N ARG A 33 8.072 -18.234 -0.533 1.00 0.00 N ATOM 499 CA ARG A 33 8.769 -17.038 -0.133 1.00 0.00 C ATOM 500 C ARG A 33 7.808 -16.186 0.667 1.00 0.00 C ATOM 501 O ARG A 33 6.736 -16.676 1.081 1.00 0.00 O ATOM 502 CB ARG A 33 9.272 -16.275 -1.368 1.00 0.00 C ATOM 503 CG ARG A 33 10.333 -16.996 -2.216 1.00 0.00 C ATOM 504 CD ARG A 33 11.697 -17.083 -1.521 1.00 0.00 C ATOM 505 NE ARG A 33 11.701 -17.935 -0.316 1.00 0.00 N ATOM 506 CZ ARG A 33 12.537 -17.784 0.730 1.00 0.00 C ATOM 507 NH1 ARG A 33 13.420 -16.790 0.737 1.00 0.00 N ATOM 508 NH2 ARG A 33 12.487 -18.633 1.752 1.00 0.00 N ATOM 0 H ARG A 33 7.262 -18.060 -1.127 1.00 0.00 H new ATOM 0 HA ARG A 33 9.638 -17.290 0.474 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.417 -16.050 -2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.684 -15.321 -1.039 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.984 -18.003 -2.446 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.448 -16.473 -3.166 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.431 -17.469 -2.229 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.018 -16.079 -1.245 1.00 0.00 H new ATOM 0 HE ARG A 33 11.021 -18.694 -0.272 1.00 0.00 H new ATOM 0 HH11 ARG A 33 13.465 -16.142 -0.049 1.00 0.00 H new ATOM 0 HH12 ARG A 33 14.053 -16.676 1.529 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.815 -19.400 1.745 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.121 -18.517 2.543 1.00 0.00 H new ATOM 522 N LYS A 34 8.159 -14.955 0.911 1.00 0.00 N ATOM 523 CA LYS A 34 7.293 -14.087 1.651 1.00 0.00 C ATOM 524 C LYS A 34 6.698 -13.066 0.708 1.00 0.00 C ATOM 525 O LYS A 34 7.315 -12.719 -0.305 1.00 0.00 O ATOM 526 CB LYS A 34 8.037 -13.428 2.814 1.00 0.00 C ATOM 527 CG LYS A 34 8.780 -14.441 3.682 1.00 0.00 C ATOM 528 CD LYS A 34 9.307 -13.848 4.978 1.00 0.00 C ATOM 529 CE LYS A 34 8.171 -13.513 5.935 1.00 0.00 C ATOM 530 NZ LYS A 34 8.660 -13.075 7.250 1.00 0.00 N ATOM 0 H LYS A 34 9.037 -14.532 0.609 1.00 0.00 H new ATOM 0 HA LYS A 34 6.483 -14.668 2.093 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.748 -12.701 2.421 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.326 -12.878 3.431 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.111 -15.270 3.915 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.613 -14.854 3.114 1.00 0.00 H new ATOM 0 HD2 LYS A 34 9.989 -14.554 5.452 1.00 0.00 H new ATOM 0 HD3 LYS A 34 9.881 -12.947 4.761 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.552 -12.728 5.500 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.534 -14.389 6.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.851 -12.858 7.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.229 -13.833 7.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.246 -12.224 7.136 1.00 0.00 H new ATOM 544 N GLY A 35 5.509 -12.615 1.011 1.00 0.00 N ATOM 545 CA GLY A 35 4.826 -11.699 0.135 1.00 0.00 C ATOM 546 C GLY A 35 5.299 -10.285 0.306 1.00 0.00 C ATOM 547 O GLY A 35 4.736 -9.529 1.124 1.00 0.00 O ATOM 0 H GLY A 35 4.994 -12.866 1.855 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.978 -12.008 -0.899 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.754 -11.747 0.328 1.00 0.00 H new ATOM 551 N VAL A 36 6.307 -9.903 -0.467 1.00 0.00 N ATOM 552 CA VAL A 36 6.848 -8.572 -0.383 1.00 0.00 C ATOM 553 C VAL A 36 5.911 -7.608 -1.047 1.00 0.00 C ATOM 554 O VAL A 36 5.150 -7.972 -1.947 1.00 0.00 O ATOM 555 CB VAL A 36 8.282 -8.425 -0.973 1.00 0.00 C ATOM 556 CG1 VAL A 36 9.289 -9.232 -0.178 1.00 0.00 C ATOM 557 CG2 VAL A 36 8.327 -8.815 -2.439 1.00 0.00 C ATOM 0 H VAL A 36 6.760 -10.503 -1.156 1.00 0.00 H new ATOM 0 HA VAL A 36 6.945 -8.346 0.679 1.00 0.00 H new ATOM 0 HB VAL A 36 8.552 -7.372 -0.898 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.280 -9.109 -0.615 1.00 0.00 H new ATOM 0 HG12 VAL A 36 9.301 -8.883 0.854 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.011 -10.286 -0.201 1.00 0.00 H new ATOM 0 HG21 VAL A 36 9.343 -8.699 -2.815 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.015 -9.854 -2.549 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.654 -8.172 -3.007 1.00 0.00 H new ATOM 567 N LYS A 37 5.939 -6.413 -0.595 1.00 0.00 N ATOM 568 CA LYS A 37 5.026 -5.410 -1.027 1.00 0.00 C ATOM 569 C LYS A 37 5.803 -4.201 -1.396 1.00 0.00 C ATOM 570 O LYS A 37 6.887 -4.013 -0.889 1.00 0.00 O ATOM 571 CB LYS A 37 4.069 -5.118 0.126 1.00 0.00 C ATOM 572 CG LYS A 37 3.206 -6.318 0.483 1.00 0.00 C ATOM 573 CD LYS A 37 2.465 -6.139 1.785 1.00 0.00 C ATOM 574 CE LYS A 37 1.529 -7.316 2.032 1.00 0.00 C ATOM 575 NZ LYS A 37 2.236 -8.611 2.120 1.00 0.00 N ATOM 0 H LYS A 37 6.610 -6.090 0.102 1.00 0.00 H new ATOM 0 HA LYS A 37 4.450 -5.733 -1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.642 -4.813 1.002 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.427 -4.279 -0.142 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.487 -6.494 -0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.835 -7.206 0.547 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.176 -6.054 2.606 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.894 -5.211 1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.978 -7.146 2.957 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.795 -7.364 1.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.554 -9.365 2.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.699 -8.816 1.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.953 -8.564 2.871 1.00 0.00 H new ATOM 589 N ILE A 38 5.298 -3.426 -2.301 1.00 0.00 N ATOM 590 CA ILE A 38 5.937 -2.202 -2.713 1.00 0.00 C ATOM 591 C ILE A 38 4.875 -1.133 -2.830 1.00 0.00 C ATOM 592 O ILE A 38 3.773 -1.396 -3.325 1.00 0.00 O ATOM 593 CB ILE A 38 6.706 -2.353 -4.074 1.00 0.00 C ATOM 594 CG1 ILE A 38 7.775 -3.457 -3.977 1.00 0.00 C ATOM 595 CG2 ILE A 38 7.378 -1.029 -4.453 1.00 0.00 C ATOM 596 CD1 ILE A 38 8.492 -3.762 -5.272 1.00 0.00 C ATOM 0 H ILE A 38 4.421 -3.620 -2.785 1.00 0.00 H new ATOM 0 HA ILE A 38 6.683 -1.931 -1.965 1.00 0.00 H new ATOM 0 HB ILE A 38 5.982 -2.627 -4.842 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.513 -3.164 -3.230 1.00 0.00 H new ATOM 0 HG13 ILE A 38 7.302 -4.370 -3.616 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.908 -1.147 -5.398 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.620 -0.253 -4.557 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.085 -0.744 -3.674 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.225 -4.551 -5.105 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.770 -4.090 -6.019 1.00 0.00 H new ATOM 0 HD13 ILE A 38 8.999 -2.865 -5.627 1.00 0.00 H new ATOM 608 N GLY A 39 5.176 0.026 -2.328 1.00 0.00 N ATOM 609 CA GLY A 39 4.272 1.114 -2.395 1.00 0.00 C ATOM 610 C GLY A 39 4.916 2.298 -3.041 1.00 0.00 C ATOM 611 O GLY A 39 6.131 2.481 -2.938 1.00 0.00 O ATOM 0 H GLY A 39 6.058 0.236 -1.862 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.386 0.823 -2.959 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.938 1.378 -1.392 1.00 0.00 H new ATOM 615 N LEU A 40 4.137 3.061 -3.738 1.00 0.00 N ATOM 616 CA LEU A 40 4.607 4.266 -4.372 1.00 0.00 C ATOM 617 C LEU A 40 4.322 5.448 -3.455 1.00 0.00 C ATOM 618 O LEU A 40 3.186 5.637 -3.012 1.00 0.00 O ATOM 619 CB LEU A 40 3.918 4.446 -5.729 1.00 0.00 C ATOM 620 CG LEU A 40 4.303 5.683 -6.536 1.00 0.00 C ATOM 621 CD1 LEU A 40 5.758 5.626 -6.934 1.00 0.00 C ATOM 622 CD2 LEU A 40 3.434 5.809 -7.758 1.00 0.00 C ATOM 0 H LEU A 40 3.146 2.870 -3.889 1.00 0.00 H new ATOM 0 HA LEU A 40 5.681 4.202 -4.547 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.127 3.565 -6.336 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.841 4.470 -5.563 1.00 0.00 H new ATOM 0 HG LEU A 40 4.149 6.561 -5.908 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.013 6.516 -7.508 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.379 5.581 -6.039 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.934 4.739 -7.542 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.724 6.697 -8.320 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.558 4.926 -8.385 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.391 5.896 -7.455 1.00 0.00 H new ATOM 634 N PHE A 41 5.334 6.207 -3.162 1.00 0.00 N ATOM 635 CA PHE A 41 5.246 7.330 -2.247 1.00 0.00 C ATOM 636 C PHE A 41 5.645 8.597 -2.952 1.00 0.00 C ATOM 637 O PHE A 41 6.152 8.555 -4.062 1.00 0.00 O ATOM 638 CB PHE A 41 6.234 7.145 -1.099 1.00 0.00 C ATOM 639 CG PHE A 41 6.035 5.935 -0.252 1.00 0.00 C ATOM 640 CD1 PHE A 41 6.651 4.739 -0.576 1.00 0.00 C ATOM 641 CD2 PHE A 41 5.254 5.996 0.874 1.00 0.00 C ATOM 642 CE1 PHE A 41 6.481 3.628 0.214 1.00 0.00 C ATOM 643 CE2 PHE A 41 5.079 4.889 1.665 1.00 0.00 C ATOM 644 CZ PHE A 41 5.694 3.705 1.334 1.00 0.00 C ATOM 0 H PHE A 41 6.266 6.070 -3.554 1.00 0.00 H new ATOM 0 HA PHE A 41 4.221 7.385 -1.882 1.00 0.00 H new ATOM 0 HB2 PHE A 41 7.241 7.111 -1.515 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.184 8.025 -0.458 1.00 0.00 H new ATOM 0 HD1 PHE A 41 7.271 4.678 -1.458 1.00 0.00 H new ATOM 0 HD2 PHE A 41 4.772 6.925 1.140 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.965 2.698 -0.046 1.00 0.00 H new ATOM 0 HE2 PHE A 41 4.459 4.948 2.547 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.557 2.834 1.957 1.00 0.00 H new ATOM 654 N LYS A 42 5.436 9.709 -2.301 1.00 0.00 N ATOM 655 CA LYS A 42 5.898 10.984 -2.782 1.00 0.00 C ATOM 656 C LYS A 42 6.958 11.490 -1.824 1.00 0.00 C ATOM 657 O LYS A 42 6.745 11.499 -0.612 1.00 0.00 O ATOM 658 CB LYS A 42 4.749 12.003 -2.850 1.00 0.00 C ATOM 659 CG LYS A 42 5.182 13.400 -3.314 1.00 0.00 C ATOM 660 CD LYS A 42 4.050 14.405 -3.179 1.00 0.00 C ATOM 661 CE LYS A 42 4.480 15.823 -3.572 1.00 0.00 C ATOM 662 NZ LYS A 42 4.824 15.946 -5.009 1.00 0.00 N ATOM 0 H LYS A 42 4.936 9.757 -1.413 1.00 0.00 H new ATOM 0 HA LYS A 42 6.301 10.863 -3.788 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.983 11.627 -3.528 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.290 12.084 -1.865 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.037 13.732 -2.725 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.509 13.355 -4.353 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.215 14.094 -3.806 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.691 14.409 -2.150 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.676 16.519 -3.336 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.341 16.115 -2.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.909 16.951 -5.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.728 15.466 -5.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.077 15.507 -5.584 1.00 0.00 H new ATOM 676 N ASP A 43 8.084 11.870 -2.355 1.00 0.00 N ATOM 677 CA ASP A 43 9.161 12.437 -1.567 1.00 0.00 C ATOM 678 C ASP A 43 8.856 13.899 -1.314 1.00 0.00 C ATOM 679 O ASP A 43 8.670 14.662 -2.258 1.00 0.00 O ATOM 680 CB ASP A 43 10.507 12.286 -2.294 1.00 0.00 C ATOM 681 CG ASP A 43 11.647 12.978 -1.582 1.00 0.00 C ATOM 682 OD1 ASP A 43 12.252 12.402 -0.677 1.00 0.00 O ATOM 683 OD2 ASP A 43 11.946 14.105 -1.944 1.00 0.00 O ATOM 0 H ASP A 43 8.290 11.798 -3.351 1.00 0.00 H new ATOM 0 HA ASP A 43 9.238 11.906 -0.618 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.741 11.226 -2.397 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.416 12.692 -3.302 1.00 0.00 H new ATOM 688 N PRO A 44 8.772 14.315 -0.052 1.00 0.00 N ATOM 689 CA PRO A 44 8.409 15.689 0.302 1.00 0.00 C ATOM 690 C PRO A 44 9.568 16.680 0.152 1.00 0.00 C ATOM 691 O PRO A 44 9.405 17.891 0.380 1.00 0.00 O ATOM 692 CB PRO A 44 8.007 15.563 1.771 1.00 0.00 C ATOM 693 CG PRO A 44 8.856 14.452 2.287 1.00 0.00 C ATOM 694 CD PRO A 44 9.005 13.480 1.149 1.00 0.00 C ATOM 0 HA PRO A 44 7.630 16.082 -0.351 1.00 0.00 H new ATOM 0 HB2 PRO A 44 8.190 16.490 2.315 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.946 15.336 1.876 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.828 14.823 2.613 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.391 13.974 3.150 1.00 0.00 H new ATOM 0 HD2 PRO A 44 9.996 13.026 1.136 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.283 12.667 1.219 1.00 0.00 H new ATOM 702 N GLU A 45 10.718 16.196 -0.231 1.00 0.00 N ATOM 703 CA GLU A 45 11.859 17.045 -0.331 1.00 0.00 C ATOM 704 C GLU A 45 12.057 17.504 -1.779 1.00 0.00 C ATOM 705 O GLU A 45 12.192 18.702 -2.053 1.00 0.00 O ATOM 706 CB GLU A 45 13.089 16.329 0.196 1.00 0.00 C ATOM 707 CG GLU A 45 14.231 17.257 0.520 1.00 0.00 C ATOM 708 CD GLU A 45 13.832 18.255 1.569 1.00 0.00 C ATOM 709 OE1 GLU A 45 13.750 17.886 2.749 1.00 0.00 O ATOM 710 OE2 GLU A 45 13.568 19.427 1.226 1.00 0.00 O ATOM 0 H GLU A 45 10.883 15.220 -0.477 1.00 0.00 H new ATOM 0 HA GLU A 45 11.698 17.933 0.280 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.819 15.771 1.093 1.00 0.00 H new ATOM 0 HB3 GLU A 45 13.421 15.601 -0.544 1.00 0.00 H new ATOM 0 HG2 GLU A 45 15.086 16.679 0.870 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.547 17.780 -0.383 1.00 0.00 H new ATOM 717 N THR A 46 12.055 16.563 -2.679 1.00 0.00 N ATOM 718 CA THR A 46 12.226 16.833 -4.081 1.00 0.00 C ATOM 719 C THR A 46 10.866 16.967 -4.770 1.00 0.00 C ATOM 720 O THR A 46 10.674 17.834 -5.637 1.00 0.00 O ATOM 721 CB THR A 46 13.065 15.719 -4.753 1.00 0.00 C ATOM 722 OG1 THR A 46 12.472 14.437 -4.491 1.00 0.00 O ATOM 723 CG2 THR A 46 14.496 15.727 -4.223 1.00 0.00 C ATOM 0 H THR A 46 11.933 15.574 -2.459 1.00 0.00 H new ATOM 0 HA THR A 46 12.762 17.776 -4.185 1.00 0.00 H new ATOM 0 HB THR A 46 13.084 15.906 -5.827 1.00 0.00 H new ATOM 0 HG1 THR A 46 12.596 14.206 -3.547 1.00 0.00 H new ATOM 0 HG21 THR A 46 15.068 14.936 -4.708 1.00 0.00 H new ATOM 0 HG22 THR A 46 14.957 16.691 -4.435 1.00 0.00 H new ATOM 0 HG23 THR A 46 14.486 15.559 -3.146 1.00 0.00 H new ATOM 731 N GLY A 47 9.914 16.153 -4.344 1.00 0.00 N ATOM 732 CA GLY A 47 8.601 16.204 -4.900 1.00 0.00 C ATOM 733 C GLY A 47 8.280 15.013 -5.778 1.00 0.00 C ATOM 734 O GLY A 47 7.121 14.837 -6.198 1.00 0.00 O ATOM 0 H GLY A 47 10.041 15.453 -3.613 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.872 16.258 -4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.496 17.118 -5.485 1.00 0.00 H new ATOM 738 N LYS A 48 9.271 14.167 -6.013 1.00 0.00 N ATOM 739 CA LYS A 48 9.121 13.037 -6.925 1.00 0.00 C ATOM 740 C LYS A 48 8.402 11.878 -6.259 1.00 0.00 C ATOM 741 O LYS A 48 8.280 11.829 -5.038 1.00 0.00 O ATOM 742 CB LYS A 48 10.489 12.555 -7.444 1.00 0.00 C ATOM 743 CG LYS A 48 11.436 12.043 -6.354 1.00 0.00 C ATOM 744 CD LYS A 48 12.731 11.468 -6.927 1.00 0.00 C ATOM 745 CE LYS A 48 13.527 12.494 -7.721 1.00 0.00 C ATOM 746 NZ LYS A 48 14.763 11.909 -8.279 1.00 0.00 N ATOM 0 H LYS A 48 10.193 14.240 -5.584 1.00 0.00 H new ATOM 0 HA LYS A 48 8.522 13.387 -7.766 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.328 11.759 -8.171 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.973 13.376 -7.972 1.00 0.00 H new ATOM 0 HG2 LYS A 48 11.675 12.859 -5.672 1.00 0.00 H new ATOM 0 HG3 LYS A 48 10.930 11.276 -5.768 1.00 0.00 H new ATOM 0 HD2 LYS A 48 13.347 11.088 -6.112 1.00 0.00 H new ATOM 0 HD3 LYS A 48 12.494 10.620 -7.570 1.00 0.00 H new ATOM 0 HE2 LYS A 48 12.911 12.886 -8.531 1.00 0.00 H new ATOM 0 HE3 LYS A 48 13.781 13.336 -7.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 15.280 12.636 -8.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 15.361 11.558 -7.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 14.519 11.121 -8.913 1.00 0.00 H new ATOM 760 N TYR A 49 7.928 10.971 -7.054 1.00 0.00 N ATOM 761 CA TYR A 49 7.315 9.774 -6.560 1.00 0.00 C ATOM 762 C TYR A 49 8.319 8.663 -6.583 1.00 0.00 C ATOM 763 O TYR A 49 9.009 8.466 -7.586 1.00 0.00 O ATOM 764 CB TYR A 49 6.087 9.388 -7.378 1.00 0.00 C ATOM 765 CG TYR A 49 4.892 10.261 -7.138 1.00 0.00 C ATOM 766 CD1 TYR A 49 3.991 9.950 -6.132 1.00 0.00 C ATOM 767 CD2 TYR A 49 4.653 11.382 -7.910 1.00 0.00 C ATOM 768 CE1 TYR A 49 2.888 10.730 -5.899 1.00 0.00 C ATOM 769 CE2 TYR A 49 3.550 12.171 -7.682 1.00 0.00 C ATOM 770 CZ TYR A 49 2.672 11.840 -6.675 1.00 0.00 C ATOM 771 OH TYR A 49 1.566 12.617 -6.447 1.00 0.00 O ATOM 0 H TYR A 49 7.955 11.039 -8.071 1.00 0.00 H new ATOM 0 HA TYR A 49 6.981 9.956 -5.538 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.343 9.424 -8.437 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.821 8.356 -7.149 1.00 0.00 H new ATOM 0 HD1 TYR A 49 4.161 9.077 -5.520 1.00 0.00 H new ATOM 0 HD2 TYR A 49 5.340 11.641 -8.702 1.00 0.00 H new ATOM 0 HE1 TYR A 49 2.195 10.473 -5.111 1.00 0.00 H new ATOM 0 HE2 TYR A 49 3.374 13.046 -8.290 1.00 0.00 H new ATOM 0 HH TYR A 49 1.556 13.366 -7.079 1.00 0.00 H new ATOM 781 N PHE A 50 8.433 7.954 -5.502 1.00 0.00 N ATOM 782 CA PHE A 50 9.373 6.872 -5.440 1.00 0.00 C ATOM 783 C PHE A 50 8.676 5.628 -4.948 1.00 0.00 C ATOM 784 O PHE A 50 7.814 5.703 -4.075 1.00 0.00 O ATOM 785 CB PHE A 50 10.565 7.225 -4.515 1.00 0.00 C ATOM 786 CG PHE A 50 10.227 7.407 -3.043 1.00 0.00 C ATOM 787 CD1 PHE A 50 9.708 8.603 -2.567 1.00 0.00 C ATOM 788 CD2 PHE A 50 10.447 6.377 -2.138 1.00 0.00 C ATOM 789 CE1 PHE A 50 9.416 8.762 -1.222 1.00 0.00 C ATOM 790 CE2 PHE A 50 10.157 6.535 -0.798 1.00 0.00 C ATOM 791 CZ PHE A 50 9.642 7.726 -0.340 1.00 0.00 C ATOM 0 H PHE A 50 7.890 8.103 -4.652 1.00 0.00 H new ATOM 0 HA PHE A 50 9.768 6.693 -6.440 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.314 6.438 -4.602 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.024 8.144 -4.880 1.00 0.00 H new ATOM 0 HD1 PHE A 50 9.530 9.418 -3.252 1.00 0.00 H new ATOM 0 HD2 PHE A 50 10.851 5.439 -2.488 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.011 9.697 -0.864 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.334 5.723 -0.108 1.00 0.00 H new ATOM 0 HZ PHE A 50 9.415 7.849 0.709 1.00 0.00 H new ATOM 801 N ARG A 51 8.992 4.507 -5.523 1.00 0.00 N ATOM 802 CA ARG A 51 8.486 3.276 -5.036 1.00 0.00 C ATOM 803 C ARG A 51 9.451 2.699 -4.022 1.00 0.00 C ATOM 804 O ARG A 51 10.670 2.855 -4.150 1.00 0.00 O ATOM 805 CB ARG A 51 8.186 2.286 -6.163 1.00 0.00 C ATOM 806 CG ARG A 51 9.345 1.965 -7.091 1.00 0.00 C ATOM 807 CD ARG A 51 8.980 0.818 -8.029 1.00 0.00 C ATOM 808 NE ARG A 51 10.034 0.524 -9.014 1.00 0.00 N ATOM 809 CZ ARG A 51 10.355 -0.707 -9.478 1.00 0.00 C ATOM 810 NH1 ARG A 51 9.776 -1.798 -8.962 1.00 0.00 N ATOM 811 NH2 ARG A 51 11.269 -0.843 -10.434 1.00 0.00 N ATOM 0 H ARG A 51 9.603 4.428 -6.336 1.00 0.00 H new ATOM 0 HA ARG A 51 7.532 3.467 -4.545 1.00 0.00 H new ATOM 0 HB2 ARG A 51 7.833 1.355 -5.718 1.00 0.00 H new ATOM 0 HB3 ARG A 51 7.366 2.684 -6.761 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.607 2.848 -7.673 1.00 0.00 H new ATOM 0 HG3 ARG A 51 10.224 1.697 -6.505 1.00 0.00 H new ATOM 0 HD2 ARG A 51 8.781 -0.077 -7.440 1.00 0.00 H new ATOM 0 HD3 ARG A 51 8.058 1.065 -8.555 1.00 0.00 H new ATOM 0 HE ARG A 51 10.567 1.314 -9.377 1.00 0.00 H new ATOM 0 HH11 ARG A 51 9.088 -1.705 -8.215 1.00 0.00 H new ATOM 0 HH12 ARG A 51 10.023 -2.722 -9.316 1.00 0.00 H new ATOM 0 HH21 ARG A 51 11.730 -0.019 -10.820 1.00 0.00 H new ATOM 0 HH22 ARG A 51 11.509 -1.771 -10.782 1.00 0.00 H new ATOM 825 N HIS A 52 8.916 2.104 -3.004 1.00 0.00 N ATOM 826 CA HIS A 52 9.704 1.541 -1.938 1.00 0.00 C ATOM 827 C HIS A 52 9.002 0.306 -1.402 1.00 0.00 C ATOM 828 O HIS A 52 7.776 0.318 -1.237 1.00 0.00 O ATOM 829 CB HIS A 52 9.895 2.619 -0.840 1.00 0.00 C ATOM 830 CG HIS A 52 10.566 2.183 0.436 1.00 0.00 C ATOM 831 ND1 HIS A 52 11.897 2.379 0.704 1.00 0.00 N ATOM 832 CD2 HIS A 52 10.046 1.644 1.555 1.00 0.00 C ATOM 833 CE1 HIS A 52 12.155 1.983 1.929 1.00 0.00 C ATOM 834 NE2 HIS A 52 11.053 1.535 2.459 1.00 0.00 N ATOM 0 H HIS A 52 7.910 1.991 -2.882 1.00 0.00 H new ATOM 0 HA HIS A 52 10.688 1.238 -2.295 1.00 0.00 H new ATOM 0 HB2 HIS A 52 10.476 3.437 -1.266 1.00 0.00 H new ATOM 0 HB3 HIS A 52 8.914 3.022 -0.587 1.00 0.00 H new ATOM 0 HD2 HIS A 52 9.017 1.352 1.706 1.00 0.00 H new ATOM 0 HE1 HIS A 52 13.119 2.022 2.415 1.00 0.00 H new ATOM 0 HE2 HIS A 52 10.961 1.161 3.404 1.00 0.00 H new ATOM 843 N LYS A 53 9.763 -0.752 -1.174 1.00 0.00 N ATOM 844 CA LYS A 53 9.225 -1.988 -0.632 1.00 0.00 C ATOM 845 C LYS A 53 8.692 -1.782 0.770 1.00 0.00 C ATOM 846 O LYS A 53 9.328 -1.157 1.610 1.00 0.00 O ATOM 847 CB LYS A 53 10.265 -3.123 -0.617 1.00 0.00 C ATOM 848 CG LYS A 53 11.549 -2.767 0.118 1.00 0.00 C ATOM 849 CD LYS A 53 12.097 -3.904 0.969 1.00 0.00 C ATOM 850 CE LYS A 53 11.182 -4.230 2.155 1.00 0.00 C ATOM 851 NZ LYS A 53 11.788 -5.226 3.070 1.00 0.00 N ATOM 0 H LYS A 53 10.766 -0.778 -1.358 1.00 0.00 H new ATOM 0 HA LYS A 53 8.410 -2.281 -1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 53 9.822 -4.003 -0.151 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.508 -3.394 -1.644 1.00 0.00 H new ATOM 0 HG2 LYS A 53 12.305 -2.472 -0.610 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.365 -1.902 0.756 1.00 0.00 H new ATOM 0 HD2 LYS A 53 12.218 -4.793 0.350 1.00 0.00 H new ATOM 0 HD3 LYS A 53 13.087 -3.635 1.338 1.00 0.00 H new ATOM 0 HE2 LYS A 53 10.966 -3.316 2.707 1.00 0.00 H new ATOM 0 HE3 LYS A 53 10.230 -4.611 1.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 11.135 -5.417 3.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 11.971 -6.108 2.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.683 -4.853 3.445 1.00 0.00 H new ATOM 865 N LEU A 54 7.562 -2.312 1.008 1.00 0.00 N ATOM 866 CA LEU A 54 6.933 -2.229 2.277 1.00 0.00 C ATOM 867 C LEU A 54 7.269 -3.530 3.002 1.00 0.00 C ATOM 868 O LEU A 54 7.827 -4.458 2.382 1.00 0.00 O ATOM 869 CB LEU A 54 5.409 -2.140 2.102 1.00 0.00 C ATOM 870 CG LEU A 54 4.887 -1.219 0.997 1.00 0.00 C ATOM 871 CD1 LEU A 54 3.383 -1.347 0.862 1.00 0.00 C ATOM 872 CD2 LEU A 54 5.254 0.213 1.285 1.00 0.00 C ATOM 0 H LEU A 54 7.026 -2.832 0.313 1.00 0.00 H new ATOM 0 HA LEU A 54 7.271 -1.351 2.827 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.031 -3.145 1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.978 -1.811 3.048 1.00 0.00 H new ATOM 0 HG LEU A 54 5.351 -1.520 0.058 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.031 -0.684 0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.126 -2.377 0.614 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.908 -1.072 1.804 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.875 0.853 0.489 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.815 0.517 2.235 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.339 0.307 1.340 1.00 0.00 H new ATOM 884 N PRO A 55 6.974 -3.634 4.291 1.00 0.00 N ATOM 885 CA PRO A 55 7.173 -4.867 5.026 1.00 0.00 C ATOM 886 C PRO A 55 6.209 -5.933 4.504 1.00 0.00 C ATOM 887 O PRO A 55 5.125 -5.610 4.012 1.00 0.00 O ATOM 888 CB PRO A 55 6.842 -4.487 6.480 1.00 0.00 C ATOM 889 CG PRO A 55 6.848 -2.990 6.497 1.00 0.00 C ATOM 890 CD PRO A 55 6.422 -2.577 5.132 1.00 0.00 C ATOM 0 HA PRO A 55 8.178 -5.277 4.928 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.871 -4.882 6.780 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.579 -4.893 7.172 1.00 0.00 H new ATOM 0 HG2 PRO A 55 6.167 -2.603 7.255 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.840 -2.604 6.733 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.337 -2.517 5.047 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.817 -1.597 4.863 1.00 0.00 H new ATOM 898 N ASP A 56 6.580 -7.184 4.600 1.00 0.00 N ATOM 899 CA ASP A 56 5.754 -8.249 4.077 1.00 0.00 C ATOM 900 C ASP A 56 4.508 -8.463 4.932 1.00 0.00 C ATOM 901 O ASP A 56 3.525 -9.022 4.466 1.00 0.00 O ATOM 902 CB ASP A 56 6.543 -9.553 3.947 1.00 0.00 C ATOM 903 CG ASP A 56 6.913 -10.172 5.269 1.00 0.00 C ATOM 904 OD1 ASP A 56 7.985 -9.817 5.819 1.00 0.00 O ATOM 905 OD2 ASP A 56 6.165 -11.036 5.766 1.00 0.00 O ATOM 0 H ASP A 56 7.449 -7.493 5.035 1.00 0.00 H new ATOM 0 HA ASP A 56 5.432 -7.944 3.081 1.00 0.00 H new ATOM 0 HB2 ASP A 56 5.953 -10.268 3.373 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.453 -9.361 3.378 1.00 0.00 H new ATOM 910 N ASP A 57 4.540 -7.982 6.159 1.00 0.00 N ATOM 911 CA ASP A 57 3.401 -8.130 7.072 1.00 0.00 C ATOM 912 C ASP A 57 2.486 -6.893 7.006 1.00 0.00 C ATOM 913 O ASP A 57 1.423 -6.839 7.639 1.00 0.00 O ATOM 914 CB ASP A 57 3.906 -8.357 8.510 1.00 0.00 C ATOM 915 CG ASP A 57 2.798 -8.614 9.512 1.00 0.00 C ATOM 916 OD1 ASP A 57 2.273 -9.750 9.557 1.00 0.00 O ATOM 917 OD2 ASP A 57 2.425 -7.685 10.274 1.00 0.00 O ATOM 0 H ASP A 57 5.337 -7.484 6.556 1.00 0.00 H new ATOM 0 HA ASP A 57 2.817 -8.997 6.765 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.592 -9.204 8.515 1.00 0.00 H new ATOM 0 HB3 ASP A 57 4.476 -7.484 8.828 1.00 0.00 H new ATOM 922 N TYR A 58 2.883 -5.932 6.203 1.00 0.00 N ATOM 923 CA TYR A 58 2.167 -4.669 6.077 1.00 0.00 C ATOM 924 C TYR A 58 0.782 -4.908 5.461 1.00 0.00 C ATOM 925 O TYR A 58 0.665 -5.544 4.416 1.00 0.00 O ATOM 926 CB TYR A 58 3.003 -3.731 5.229 1.00 0.00 C ATOM 927 CG TYR A 58 2.571 -2.283 5.180 1.00 0.00 C ATOM 928 CD1 TYR A 58 2.893 -1.427 6.213 1.00 0.00 C ATOM 929 CD2 TYR A 58 1.899 -1.763 4.086 1.00 0.00 C ATOM 930 CE1 TYR A 58 2.550 -0.103 6.171 1.00 0.00 C ATOM 931 CE2 TYR A 58 1.562 -0.423 4.028 1.00 0.00 C ATOM 932 CZ TYR A 58 1.896 0.399 5.079 1.00 0.00 C ATOM 933 OH TYR A 58 1.605 1.733 5.034 1.00 0.00 O ATOM 0 H TYR A 58 3.713 -5.998 5.614 1.00 0.00 H new ATOM 0 HA TYR A 58 2.010 -4.217 7.056 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.029 -3.766 5.595 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.015 -4.116 4.209 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.426 -1.809 7.071 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.634 -2.414 3.266 1.00 0.00 H new ATOM 0 HE1 TYR A 58 2.795 0.545 6.999 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.043 -0.027 3.168 1.00 0.00 H new ATOM 0 HH TYR A 58 0.676 1.856 4.746 1.00 0.00 H new ATOM 943 N PRO A 59 -0.274 -4.423 6.114 1.00 0.00 N ATOM 944 CA PRO A 59 -1.641 -4.677 5.684 1.00 0.00 C ATOM 945 C PRO A 59 -2.040 -3.910 4.420 1.00 0.00 C ATOM 946 O PRO A 59 -2.249 -2.687 4.446 1.00 0.00 O ATOM 947 CB PRO A 59 -2.480 -4.219 6.880 1.00 0.00 C ATOM 948 CG PRO A 59 -1.652 -3.165 7.533 1.00 0.00 C ATOM 949 CD PRO A 59 -0.224 -3.574 7.326 1.00 0.00 C ATOM 0 HA PRO A 59 -1.781 -5.724 5.414 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -3.445 -3.825 6.561 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.683 -5.044 7.562 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -1.846 -2.187 7.092 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.886 -3.087 8.595 1.00 0.00 H new ATOM 0 HD2 PRO A 59 0.423 -2.709 7.182 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.164 -4.123 8.184 1.00 0.00 H new ATOM 957 N ILE A 60 -2.098 -4.604 3.312 1.00 0.00 N ATOM 958 CA ILE A 60 -2.587 -4.021 2.099 1.00 0.00 C ATOM 959 C ILE A 60 -3.823 -4.775 1.652 1.00 0.00 C ATOM 960 O ILE A 60 -3.722 -5.934 1.194 1.00 0.00 O ATOM 961 CB ILE A 60 -1.524 -3.870 0.951 1.00 0.00 C ATOM 962 CG1 ILE A 60 -0.941 -5.210 0.507 1.00 0.00 C ATOM 963 CG2 ILE A 60 -0.407 -2.940 1.402 1.00 0.00 C ATOM 964 CD1 ILE A 60 -0.073 -5.118 -0.734 1.00 0.00 C ATOM 965 OXT ILE A 60 -4.917 -4.232 1.800 1.00 0.00 O ATOM 0 H ILE A 60 -1.810 -5.579 3.230 1.00 0.00 H new ATOM 0 HA ILE A 60 -2.845 -2.987 2.327 1.00 0.00 H new ATOM 0 HB ILE A 60 -2.039 -3.446 0.089 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -0.350 -5.627 1.323 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.758 -5.906 0.317 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.327 -2.839 0.603 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.823 -1.961 1.639 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.076 -3.354 2.288 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.305 -6.108 -0.988 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.665 -4.732 -1.564 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.765 -4.448 -0.543 1.00 0.00 H new