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+ -148:sc= 1.01 (180deg=0.399) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -71:sc= -0.0142 USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= 0.669 (180deg=0.0663) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 167:sc= 1.27 (180deg=1.02) USER MOD Single : A 37 LYS NZ :NH3+ 152:sc= 2.43 (180deg=2.27) USER MOD Single : A 42 LYS NZ :NH3+ -159:sc= -0.0779 (180deg=-0.444) USER MOD Single : A 46 THR OG1 : rot -81:sc= 1.24 USER MOD Single : A 48 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00253) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -0.258 K(o=-0.26,f=-1.7) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot -169:sc= 0.0956 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 6 -3.366 4.209 4.928 1.00 0.00 N ATOM 72 CA LYS A 6 -2.413 3.723 5.909 1.00 0.00 C ATOM 73 C LYS A 6 -1.021 4.251 5.591 1.00 0.00 C ATOM 74 O LYS A 6 -0.471 3.909 4.541 1.00 0.00 O ATOM 75 CB LYS A 6 -2.372 2.197 5.924 1.00 0.00 C ATOM 76 CG LYS A 6 -3.691 1.527 6.239 1.00 0.00 C ATOM 77 CD LYS A 6 -3.526 0.027 6.267 1.00 0.00 C ATOM 78 CE LYS A 6 -4.832 -0.670 6.558 1.00 0.00 C ATOM 79 NZ LYS A 6 -4.645 -2.126 6.694 1.00 0.00 N ATOM 0 HA LYS A 6 -2.732 4.079 6.889 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.027 1.848 4.951 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.633 1.875 6.658 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.063 1.876 7.202 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.434 1.804 5.491 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.136 -0.315 5.308 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.791 -0.245 7.025 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.263 -0.270 7.475 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.542 -0.466 5.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.497 -2.618 6.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.826 -2.425 6.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.479 -2.363 7.693 1.00 0.00 H new ATOM 93 N PRO A 7 -0.463 5.128 6.444 1.00 0.00 N ATOM 94 CA PRO A 7 0.891 5.637 6.283 1.00 0.00 C ATOM 95 C PRO A 7 1.935 4.771 7.006 1.00 0.00 C ATOM 96 O PRO A 7 1.614 4.056 7.974 1.00 0.00 O ATOM 97 CB PRO A 7 0.816 7.027 6.913 1.00 0.00 C ATOM 98 CG PRO A 7 -0.337 6.985 7.873 1.00 0.00 C ATOM 99 CD PRO A 7 -1.117 5.720 7.615 1.00 0.00 C ATOM 0 HA PRO A 7 1.206 5.641 5.240 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.744 7.272 7.429 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.662 7.792 6.152 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.023 7.007 8.901 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.975 7.859 7.740 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.082 5.048 8.473 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.168 5.933 7.419 1.00 0.00 H new ATOM 107 N VAL A 8 3.168 4.844 6.562 1.00 0.00 N ATOM 108 CA VAL A 8 4.232 4.056 7.140 1.00 0.00 C ATOM 109 C VAL A 8 5.507 4.901 7.226 1.00 0.00 C ATOM 110 O VAL A 8 5.655 5.892 6.489 1.00 0.00 O ATOM 111 CB VAL A 8 4.505 2.770 6.273 1.00 0.00 C ATOM 112 CG1 VAL A 8 5.093 3.105 4.912 1.00 0.00 C ATOM 113 CG2 VAL A 8 5.361 1.750 7.010 1.00 0.00 C ATOM 0 H VAL A 8 3.461 5.448 5.794 1.00 0.00 H new ATOM 0 HA VAL A 8 3.931 3.743 8.140 1.00 0.00 H new ATOM 0 HB VAL A 8 3.532 2.310 6.098 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.263 2.185 4.353 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.399 3.741 4.362 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.039 3.630 5.044 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.522 0.881 6.372 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.322 2.197 7.264 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.853 1.440 7.923 1.00 0.00 H new ATOM 123 N LYS A 9 6.389 4.556 8.149 1.00 0.00 N ATOM 124 CA LYS A 9 7.681 5.174 8.209 1.00 0.00 C ATOM 125 C LYS A 9 8.502 4.620 7.074 1.00 0.00 C ATOM 126 O LYS A 9 8.754 3.412 7.014 1.00 0.00 O ATOM 127 CB LYS A 9 8.375 4.879 9.533 1.00 0.00 C ATOM 128 CG LYS A 9 7.699 5.476 10.744 1.00 0.00 C ATOM 129 CD LYS A 9 8.511 5.222 11.996 1.00 0.00 C ATOM 130 CE LYS A 9 7.867 5.869 13.202 1.00 0.00 C ATOM 131 NZ LYS A 9 8.669 5.689 14.425 1.00 0.00 N ATOM 0 H LYS A 9 6.223 3.848 8.864 1.00 0.00 H new ATOM 0 HA LYS A 9 7.573 6.256 8.129 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.436 3.799 9.663 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.398 5.253 9.483 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.569 6.549 10.601 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.703 5.047 10.858 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.604 4.149 12.161 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.520 5.613 11.865 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.731 6.934 13.012 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.875 5.444 13.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.189 6.148 15.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.777 4.674 14.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.607 6.118 14.291 1.00 0.00 H new ATOM 145 N VAL A 10 8.862 5.458 6.174 1.00 0.00 N ATOM 146 CA VAL A 10 9.592 5.054 5.030 1.00 0.00 C ATOM 147 C VAL A 10 10.772 5.980 4.825 1.00 0.00 C ATOM 148 O VAL A 10 10.680 7.196 5.049 1.00 0.00 O ATOM 149 CB VAL A 10 8.662 5.010 3.779 1.00 0.00 C ATOM 150 CG1 VAL A 10 8.025 6.361 3.483 1.00 0.00 C ATOM 151 CG2 VAL A 10 9.373 4.477 2.556 1.00 0.00 C ATOM 0 H VAL A 10 8.656 6.456 6.211 1.00 0.00 H new ATOM 0 HA VAL A 10 9.978 4.046 5.180 1.00 0.00 H new ATOM 0 HB VAL A 10 7.861 4.314 4.028 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.387 6.278 2.603 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.426 6.676 4.337 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.806 7.098 3.296 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.685 4.465 1.711 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.224 5.117 2.322 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.724 3.464 2.752 1.00 0.00 H new ATOM 161 N LYS A 11 11.876 5.416 4.476 1.00 0.00 N ATOM 162 CA LYS A 11 13.040 6.187 4.223 1.00 0.00 C ATOM 163 C LYS A 11 13.086 6.543 2.777 1.00 0.00 C ATOM 164 O LYS A 11 13.108 5.674 1.893 1.00 0.00 O ATOM 165 CB LYS A 11 14.326 5.497 4.667 1.00 0.00 C ATOM 166 CG LYS A 11 14.375 5.207 6.161 1.00 0.00 C ATOM 167 CD LYS A 11 15.733 4.686 6.600 1.00 0.00 C ATOM 168 CE LYS A 11 16.823 5.745 6.450 1.00 0.00 C ATOM 169 NZ LYS A 11 18.119 5.279 6.968 1.00 0.00 N ATOM 0 H LYS A 11 11.996 4.410 4.359 1.00 0.00 H new ATOM 0 HA LYS A 11 12.976 7.094 4.824 1.00 0.00 H new ATOM 0 HB2 LYS A 11 14.434 4.561 4.119 1.00 0.00 H new ATOM 0 HB3 LYS A 11 15.177 6.124 4.398 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.141 6.117 6.714 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.608 4.475 6.413 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.680 4.364 7.640 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.994 3.809 6.008 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.928 6.011 5.398 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.525 6.650 6.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 18.831 6.028 6.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 18.027 5.049 7.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 18.417 4.431 6.446 1.00 0.00 H new ATOM 183 N THR A 12 13.057 7.804 2.551 1.00 0.00 N ATOM 184 CA THR A 12 13.058 8.365 1.242 1.00 0.00 C ATOM 185 C THR A 12 14.424 8.138 0.583 1.00 0.00 C ATOM 186 O THR A 12 15.418 7.911 1.288 1.00 0.00 O ATOM 187 CB THR A 12 12.787 9.871 1.339 1.00 0.00 C ATOM 188 OG1 THR A 12 13.782 10.457 2.193 1.00 0.00 O ATOM 189 CG2 THR A 12 11.403 10.137 1.921 1.00 0.00 C ATOM 0 H THR A 12 13.031 8.502 3.294 1.00 0.00 H new ATOM 0 HA THR A 12 12.284 7.887 0.642 1.00 0.00 H new ATOM 0 HB THR A 12 12.829 10.308 0.341 1.00 0.00 H new ATOM 0 HG1 THR A 12 13.620 10.183 3.120 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.234 11.212 1.980 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.646 9.685 1.280 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.339 9.704 2.919 1.00 0.00 H new ATOM 197 N PRO A 13 14.514 8.236 -0.755 1.00 0.00 N ATOM 198 CA PRO A 13 15.769 8.027 -1.483 1.00 0.00 C ATOM 199 C PRO A 13 16.793 9.107 -1.150 1.00 0.00 C ATOM 200 O PRO A 13 17.994 8.927 -1.346 1.00 0.00 O ATOM 201 CB PRO A 13 15.355 8.119 -2.956 1.00 0.00 C ATOM 202 CG PRO A 13 13.881 7.941 -2.948 1.00 0.00 C ATOM 203 CD PRO A 13 13.410 8.542 -1.676 1.00 0.00 C ATOM 0 HA PRO A 13 16.242 7.079 -1.227 1.00 0.00 H new ATOM 0 HB2 PRO A 13 15.635 9.081 -3.386 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.843 7.349 -3.553 1.00 0.00 H new ATOM 0 HG2 PRO A 13 13.423 8.432 -3.806 1.00 0.00 H new ATOM 0 HG3 PRO A 13 13.614 6.886 -3.005 1.00 0.00 H new ATOM 0 HD2 PRO A 13 13.245 9.615 -1.770 1.00 0.00 H new ATOM 0 HD3 PRO A 13 12.469 8.103 -1.343 1.00 0.00 H new ATOM 211 N ALA A 14 16.302 10.224 -0.627 1.00 0.00 N ATOM 212 CA ALA A 14 17.150 11.314 -0.202 1.00 0.00 C ATOM 213 C ALA A 14 17.879 10.935 1.088 1.00 0.00 C ATOM 214 O ALA A 14 18.958 11.453 1.377 1.00 0.00 O ATOM 215 CB ALA A 14 16.335 12.581 -0.015 1.00 0.00 C ATOM 0 H ALA A 14 15.306 10.393 -0.489 1.00 0.00 H new ATOM 0 HA ALA A 14 17.894 11.507 -0.975 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.990 13.391 0.305 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.859 12.850 -0.958 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.569 12.413 0.742 1.00 0.00 H new ATOM 221 N GLY A 15 17.296 10.015 1.853 1.00 0.00 N ATOM 222 CA GLY A 15 17.947 9.538 3.051 1.00 0.00 C ATOM 223 C GLY A 15 17.187 9.805 4.334 1.00 0.00 C ATOM 224 O GLY A 15 17.529 9.247 5.377 1.00 0.00 O ATOM 0 H GLY A 15 16.386 9.595 1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.109 8.464 2.957 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.930 10.003 3.124 1.00 0.00 H new ATOM 228 N LYS A 16 16.182 10.652 4.295 1.00 0.00 N ATOM 229 CA LYS A 16 15.449 10.958 5.516 1.00 0.00 C ATOM 230 C LYS A 16 14.301 9.981 5.722 1.00 0.00 C ATOM 231 O LYS A 16 13.706 9.476 4.748 1.00 0.00 O ATOM 232 CB LYS A 16 14.934 12.429 5.600 1.00 0.00 C ATOM 233 CG LYS A 16 13.906 12.841 4.547 1.00 0.00 C ATOM 234 CD LYS A 16 14.552 13.357 3.273 1.00 0.00 C ATOM 235 CE LYS A 16 13.522 13.537 2.168 1.00 0.00 C ATOM 236 NZ LYS A 16 12.419 14.426 2.553 1.00 0.00 N ATOM 0 H LYS A 16 15.855 11.133 3.457 1.00 0.00 H new ATOM 0 HA LYS A 16 16.172 10.846 6.324 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.496 12.584 6.586 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.791 13.098 5.523 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.272 11.987 4.309 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.257 13.613 4.960 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.046 14.308 3.472 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.323 12.660 2.945 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.014 13.939 1.282 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.118 12.563 1.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.668 14.379 1.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.037 14.127 3.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.769 15.403 2.624 1.00 0.00 H new ATOM 250 N GLU A 17 14.019 9.705 6.961 1.00 0.00 N ATOM 251 CA GLU A 17 12.946 8.832 7.350 1.00 0.00 C ATOM 252 C GLU A 17 11.706 9.682 7.581 1.00 0.00 C ATOM 253 O GLU A 17 11.727 10.613 8.404 1.00 0.00 O ATOM 254 CB GLU A 17 13.333 8.121 8.640 1.00 0.00 C ATOM 255 CG GLU A 17 12.351 7.071 9.113 1.00 0.00 C ATOM 256 CD GLU A 17 12.735 6.525 10.455 1.00 0.00 C ATOM 257 OE1 GLU A 17 13.632 5.653 10.537 1.00 0.00 O ATOM 258 OE2 GLU A 17 12.175 6.970 11.472 1.00 0.00 O ATOM 0 H GLU A 17 14.540 10.089 7.750 1.00 0.00 H new ATOM 0 HA GLU A 17 12.749 8.089 6.577 1.00 0.00 H new ATOM 0 HB2 GLU A 17 14.306 7.650 8.499 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.451 8.867 9.426 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.352 7.504 9.167 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.308 6.259 8.387 1.00 0.00 H new ATOM 265 N ALA A 18 10.656 9.400 6.870 1.00 0.00 N ATOM 266 CA ALA A 18 9.444 10.166 6.990 1.00 0.00 C ATOM 267 C ALA A 18 8.247 9.245 7.033 1.00 0.00 C ATOM 268 O ALA A 18 8.328 8.096 6.613 1.00 0.00 O ATOM 269 CB ALA A 18 9.323 11.142 5.824 1.00 0.00 C ATOM 0 H ALA A 18 10.611 8.638 6.193 1.00 0.00 H new ATOM 0 HA ALA A 18 9.477 10.735 7.919 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.402 11.717 5.925 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.176 11.820 5.827 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.304 10.587 4.886 1.00 0.00 H new ATOM 275 N GLU A 19 7.165 9.727 7.563 1.00 0.00 N ATOM 276 CA GLU A 19 5.938 8.984 7.583 1.00 0.00 C ATOM 277 C GLU A 19 5.122 9.400 6.392 1.00 0.00 C ATOM 278 O GLU A 19 4.576 10.508 6.348 1.00 0.00 O ATOM 279 CB GLU A 19 5.174 9.223 8.880 1.00 0.00 C ATOM 280 CG GLU A 19 5.873 8.666 10.102 1.00 0.00 C ATOM 281 CD GLU A 19 5.195 9.056 11.381 1.00 0.00 C ATOM 282 OE1 GLU A 19 4.265 8.342 11.829 1.00 0.00 O ATOM 283 OE2 GLU A 19 5.581 10.092 11.972 1.00 0.00 O ATOM 0 H GLU A 19 7.106 10.649 7.996 1.00 0.00 H new ATOM 0 HA GLU A 19 6.150 7.916 7.533 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.025 10.295 9.013 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.185 8.771 8.799 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.910 7.579 10.031 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.904 9.019 10.119 1.00 0.00 H new ATOM 290 N LEU A 20 5.072 8.549 5.419 1.00 0.00 N ATOM 291 CA LEU A 20 4.390 8.836 4.192 1.00 0.00 C ATOM 292 C LEU A 20 3.374 7.765 3.911 1.00 0.00 C ATOM 293 O LEU A 20 3.500 6.628 4.392 1.00 0.00 O ATOM 294 CB LEU A 20 5.389 8.973 3.028 1.00 0.00 C ATOM 295 CG LEU A 20 6.344 10.175 3.094 1.00 0.00 C ATOM 296 CD1 LEU A 20 7.348 10.134 1.955 1.00 0.00 C ATOM 297 CD2 LEU A 20 5.563 11.471 3.035 1.00 0.00 C ATOM 0 H LEU A 20 5.506 7.626 5.450 1.00 0.00 H new ATOM 0 HA LEU A 20 3.871 9.789 4.292 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.986 8.063 2.980 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.825 9.034 2.097 1.00 0.00 H new ATOM 0 HG LEU A 20 6.885 10.122 4.039 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.012 10.995 2.024 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.934 9.217 2.020 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.819 10.160 1.002 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.253 12.314 3.083 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.001 11.515 2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.873 11.519 3.877 1.00 0.00 H new ATOM 309 N VAL A 21 2.366 8.121 3.181 1.00 0.00 N ATOM 310 CA VAL A 21 1.323 7.213 2.848 1.00 0.00 C ATOM 311 C VAL A 21 1.431 6.814 1.375 1.00 0.00 C ATOM 312 O VAL A 21 1.585 7.671 0.504 1.00 0.00 O ATOM 313 CB VAL A 21 -0.068 7.822 3.193 1.00 0.00 C ATOM 314 CG1 VAL A 21 -0.400 9.059 2.375 1.00 0.00 C ATOM 315 CG2 VAL A 21 -1.160 6.804 3.095 1.00 0.00 C ATOM 0 H VAL A 21 2.245 9.058 2.797 1.00 0.00 H new ATOM 0 HA VAL A 21 1.428 6.307 3.445 1.00 0.00 H new ATOM 0 HB VAL A 21 0.001 8.146 4.231 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.382 9.434 2.664 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.350 9.828 2.558 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.407 8.803 1.315 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.114 7.269 3.343 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.201 6.411 2.079 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.961 5.989 3.791 1.00 0.00 H new ATOM 325 N PRO A 22 1.427 5.519 1.078 1.00 0.00 N ATOM 326 CA PRO A 22 1.520 5.049 -0.289 1.00 0.00 C ATOM 327 C PRO A 22 0.269 5.384 -1.109 1.00 0.00 C ATOM 328 O PRO A 22 -0.880 5.286 -0.631 1.00 0.00 O ATOM 329 CB PRO A 22 1.699 3.536 -0.152 1.00 0.00 C ATOM 330 CG PRO A 22 1.157 3.198 1.192 1.00 0.00 C ATOM 331 CD PRO A 22 1.359 4.410 2.049 1.00 0.00 C ATOM 0 HA PRO A 22 2.340 5.528 -0.824 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.163 3.004 -0.938 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.749 3.255 -0.235 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.100 2.938 1.130 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.673 2.335 1.613 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.537 4.544 2.753 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.274 4.336 2.637 1.00 0.00 H new ATOM 339 N GLU A 23 0.492 5.808 -2.318 1.00 0.00 N ATOM 340 CA GLU A 23 -0.557 6.128 -3.244 1.00 0.00 C ATOM 341 C GLU A 23 -1.164 4.844 -3.777 1.00 0.00 C ATOM 342 O GLU A 23 -2.381 4.674 -3.817 1.00 0.00 O ATOM 343 CB GLU A 23 0.011 6.994 -4.365 1.00 0.00 C ATOM 344 CG GLU A 23 0.485 8.359 -3.886 1.00 0.00 C ATOM 345 CD GLU A 23 -0.620 9.155 -3.219 1.00 0.00 C ATOM 346 OE1 GLU A 23 -0.861 8.975 -2.011 1.00 0.00 O ATOM 347 OE2 GLU A 23 -1.280 9.967 -3.890 1.00 0.00 O ATOM 0 H GLU A 23 1.429 5.944 -2.697 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.347 6.692 -2.749 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.845 6.471 -4.833 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.751 7.130 -5.132 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.309 8.229 -3.184 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.874 8.923 -4.734 1.00 0.00 H new ATOM 354 N LYS A 24 -0.307 3.936 -4.116 1.00 0.00 N ATOM 355 CA LYS A 24 -0.683 2.636 -4.598 1.00 0.00 C ATOM 356 C LYS A 24 0.219 1.604 -3.945 1.00 0.00 C ATOM 357 O LYS A 24 1.384 1.913 -3.642 1.00 0.00 O ATOM 358 CB LYS A 24 -0.569 2.559 -6.134 1.00 0.00 C ATOM 359 CG LYS A 24 0.752 3.072 -6.680 1.00 0.00 C ATOM 360 CD LYS A 24 1.085 2.497 -8.052 1.00 0.00 C ATOM 361 CE LYS A 24 0.078 2.867 -9.119 1.00 0.00 C ATOM 362 NZ LYS A 24 0.375 2.167 -10.384 1.00 0.00 N ATOM 0 H LYS A 24 0.702 4.077 -4.066 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.724 2.440 -4.340 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.702 1.523 -6.447 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.382 3.133 -6.578 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.716 4.159 -6.746 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.551 2.821 -5.982 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.071 2.849 -8.356 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.143 1.411 -7.978 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.926 2.610 -8.783 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.093 3.945 -9.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.328 2.435 -11.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.325 2.433 -10.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.337 1.139 -10.229 1.00 0.00 H new ATOM 376 N VAL A 25 -0.315 0.423 -3.690 1.00 0.00 N ATOM 377 CA VAL A 25 0.436 -0.672 -3.081 1.00 0.00 C ATOM 378 C VAL A 25 0.249 -1.944 -3.896 1.00 0.00 C ATOM 379 O VAL A 25 -0.824 -2.163 -4.480 1.00 0.00 O ATOM 380 CB VAL A 25 0.009 -0.943 -1.599 1.00 0.00 C ATOM 381 CG1 VAL A 25 0.362 0.224 -0.707 1.00 0.00 C ATOM 382 CG2 VAL A 25 -1.486 -1.241 -1.497 1.00 0.00 C ATOM 0 H VAL A 25 -1.286 0.191 -3.899 1.00 0.00 H new ATOM 0 HA VAL A 25 1.484 -0.373 -3.074 1.00 0.00 H new ATOM 0 HB VAL A 25 0.561 -1.820 -1.261 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.053 0.007 0.316 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.439 0.390 -0.734 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.151 1.119 -1.058 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.750 -1.425 -0.456 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.053 -0.388 -1.870 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.723 -2.123 -2.092 1.00 0.00 H new ATOM 392 N TRP A 26 1.273 -2.744 -3.980 1.00 0.00 N ATOM 393 CA TRP A 26 1.212 -3.994 -4.699 1.00 0.00 C ATOM 394 C TRP A 26 2.211 -4.973 -4.106 1.00 0.00 C ATOM 395 O TRP A 26 3.178 -4.560 -3.468 1.00 0.00 O ATOM 396 CB TRP A 26 1.439 -3.785 -6.223 1.00 0.00 C ATOM 397 CG TRP A 26 2.780 -3.196 -6.614 1.00 0.00 C ATOM 398 CD1 TRP A 26 3.844 -3.874 -7.116 1.00 0.00 C ATOM 399 CD2 TRP A 26 3.191 -1.816 -6.535 1.00 0.00 C ATOM 400 NE1 TRP A 26 4.881 -3.009 -7.370 1.00 0.00 N ATOM 401 CE2 TRP A 26 4.510 -1.744 -7.013 1.00 0.00 C ATOM 402 CE3 TRP A 26 2.574 -0.645 -6.109 1.00 0.00 C ATOM 403 CZ2 TRP A 26 5.216 -0.542 -7.080 1.00 0.00 C ATOM 404 CZ3 TRP A 26 3.276 0.533 -6.169 1.00 0.00 C ATOM 405 CH2 TRP A 26 4.577 0.583 -6.646 1.00 0.00 C ATOM 0 H TRP A 26 2.179 -2.551 -3.552 1.00 0.00 H new ATOM 0 HA TRP A 26 0.212 -4.415 -4.591 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.326 -4.747 -6.724 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.652 -3.133 -6.603 1.00 0.00 H new ATOM 0 HD1 TRP A 26 3.871 -4.939 -7.290 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.785 -3.270 -7.763 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.560 -0.662 -5.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.226 -0.504 -7.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.803 1.445 -5.836 1.00 0.00 H new ATOM 0 HH2 TRP A 26 5.095 1.530 -6.675 1.00 0.00 H new ATOM 416 N ALA A 27 1.966 -6.247 -4.279 1.00 0.00 N ATOM 417 CA ALA A 27 2.838 -7.264 -3.734 1.00 0.00 C ATOM 418 C ALA A 27 3.411 -8.148 -4.831 1.00 0.00 C ATOM 419 O ALA A 27 2.692 -8.576 -5.746 1.00 0.00 O ATOM 420 CB ALA A 27 2.100 -8.104 -2.700 1.00 0.00 C ATOM 0 H ALA A 27 1.165 -6.609 -4.796 1.00 0.00 H new ATOM 0 HA ALA A 27 3.671 -6.761 -3.243 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.772 -8.864 -2.301 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.756 -7.463 -1.889 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.243 -8.588 -3.169 1.00 0.00 H new ATOM 426 N LEU A 28 4.692 -8.387 -4.756 1.00 0.00 N ATOM 427 CA LEU A 28 5.400 -9.239 -5.689 1.00 0.00 C ATOM 428 C LEU A 28 5.664 -10.560 -5.020 1.00 0.00 C ATOM 429 O LEU A 28 6.313 -10.614 -3.971 1.00 0.00 O ATOM 430 CB LEU A 28 6.754 -8.634 -6.132 1.00 0.00 C ATOM 431 CG LEU A 28 6.743 -7.341 -6.967 1.00 0.00 C ATOM 432 CD1 LEU A 28 6.256 -6.150 -6.167 1.00 0.00 C ATOM 433 CD2 LEU A 28 8.126 -7.071 -7.528 1.00 0.00 C ATOM 0 H LEU A 28 5.290 -7.990 -4.032 1.00 0.00 H new ATOM 0 HA LEU A 28 4.779 -9.351 -6.577 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.342 -8.444 -5.234 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.285 -9.394 -6.705 1.00 0.00 H new ATOM 0 HG LEU A 28 6.042 -7.487 -7.789 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.265 -5.260 -6.797 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.240 -6.337 -5.818 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.911 -5.995 -5.310 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.107 -6.154 -8.117 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.836 -6.961 -6.708 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.430 -7.904 -8.162 1.00 0.00 H new ATOM 445 N ALA A 29 5.172 -11.610 -5.585 1.00 0.00 N ATOM 446 CA ALA A 29 5.355 -12.903 -5.001 1.00 0.00 C ATOM 447 C ALA A 29 6.498 -13.646 -5.677 1.00 0.00 C ATOM 448 O ALA A 29 6.497 -13.813 -6.896 1.00 0.00 O ATOM 449 CB ALA A 29 4.073 -13.714 -5.081 1.00 0.00 C ATOM 0 H ALA A 29 4.638 -11.602 -6.454 1.00 0.00 H new ATOM 0 HA ALA A 29 5.611 -12.766 -3.950 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.234 -14.694 -4.631 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.280 -13.194 -4.544 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.785 -13.837 -6.125 1.00 0.00 H new ATOM 455 N PRO A 30 7.521 -14.061 -4.919 1.00 0.00 N ATOM 456 CA PRO A 30 8.593 -14.904 -5.434 1.00 0.00 C ATOM 457 C PRO A 30 8.178 -16.377 -5.336 1.00 0.00 C ATOM 458 O PRO A 30 8.819 -17.179 -4.640 1.00 0.00 O ATOM 459 CB PRO A 30 9.776 -14.613 -4.493 1.00 0.00 C ATOM 460 CG PRO A 30 9.249 -13.730 -3.398 1.00 0.00 C ATOM 461 CD PRO A 30 7.751 -13.719 -3.514 1.00 0.00 C ATOM 0 HA PRO A 30 8.834 -14.708 -6.479 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.181 -15.538 -4.083 1.00 0.00 H new ATOM 0 HB3 PRO A 30 10.586 -14.121 -5.031 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.556 -14.104 -2.421 1.00 0.00 H new ATOM 0 HG3 PRO A 30 9.649 -12.720 -3.493 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.290 -14.443 -2.843 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.335 -12.743 -3.264 1.00 0.00 H new ATOM 469 N LYS A 31 7.101 -16.702 -6.048 1.00 0.00 N ATOM 470 CA LYS A 31 6.446 -18.016 -6.023 1.00 0.00 C ATOM 471 C LYS A 31 5.873 -18.300 -4.638 1.00 0.00 C ATOM 472 O LYS A 31 6.133 -19.345 -4.019 1.00 0.00 O ATOM 473 CB LYS A 31 7.361 -19.156 -6.517 1.00 0.00 C ATOM 474 CG LYS A 31 7.761 -19.030 -7.986 1.00 0.00 C ATOM 475 CD LYS A 31 8.621 -20.204 -8.457 1.00 0.00 C ATOM 476 CE LYS A 31 9.950 -20.262 -7.725 1.00 0.00 C ATOM 477 NZ LYS A 31 10.784 -21.387 -8.183 1.00 0.00 N ATOM 0 H LYS A 31 6.644 -16.042 -6.677 1.00 0.00 H new ATOM 0 HA LYS A 31 5.620 -17.978 -6.733 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.263 -19.177 -5.905 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.852 -20.108 -6.369 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.863 -18.971 -8.601 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.309 -18.099 -8.132 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.079 -21.137 -8.300 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.800 -20.116 -9.529 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.488 -19.326 -7.876 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.770 -20.356 -6.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.682 -21.390 -7.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.282 -22.282 -8.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.978 -21.284 -9.200 1.00 0.00 H new ATOM 491 N GLY A 32 5.077 -17.371 -4.167 1.00 0.00 N ATOM 492 CA GLY A 32 4.477 -17.484 -2.874 1.00 0.00 C ATOM 493 C GLY A 32 5.272 -16.747 -1.835 1.00 0.00 C ATOM 494 O GLY A 32 5.456 -15.520 -1.941 1.00 0.00 O ATOM 0 H GLY A 32 4.832 -16.520 -4.673 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.462 -17.088 -2.906 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.400 -18.536 -2.597 1.00 0.00 H new ATOM 498 N ARG A 33 5.761 -17.496 -0.851 1.00 0.00 N ATOM 499 CA ARG A 33 6.553 -17.001 0.285 1.00 0.00 C ATOM 500 C ARG A 33 5.681 -16.198 1.241 1.00 0.00 C ATOM 501 O ARG A 33 5.406 -16.641 2.353 1.00 0.00 O ATOM 502 CB ARG A 33 7.792 -16.199 -0.162 1.00 0.00 C ATOM 503 CG ARG A 33 8.718 -15.814 0.983 1.00 0.00 C ATOM 504 CD ARG A 33 9.936 -15.041 0.497 1.00 0.00 C ATOM 505 NE ARG A 33 10.728 -15.811 -0.469 1.00 0.00 N ATOM 506 CZ ARG A 33 11.959 -15.504 -0.893 1.00 0.00 C ATOM 507 NH1 ARG A 33 12.628 -14.485 -0.348 1.00 0.00 N ATOM 508 NH2 ARG A 33 12.527 -16.246 -1.828 1.00 0.00 N ATOM 0 H ARG A 33 5.614 -18.505 -0.816 1.00 0.00 H new ATOM 0 HA ARG A 33 6.931 -17.873 0.818 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.352 -16.788 -0.888 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.463 -15.293 -0.672 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.169 -15.209 1.705 1.00 0.00 H new ATOM 0 HG3 ARG A 33 9.044 -16.714 1.504 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.613 -14.107 0.038 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.562 -14.777 1.350 1.00 0.00 H new ATOM 0 HE ARG A 33 10.302 -16.655 -0.851 1.00 0.00 H new ATOM 0 HH11 ARG A 33 12.201 -13.935 0.397 1.00 0.00 H new ATOM 0 HH12 ARG A 33 13.566 -14.257 -0.677 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.027 -17.044 -2.219 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.465 -16.020 -2.158 1.00 0.00 H new ATOM 522 N LYS A 34 5.216 -15.061 0.767 1.00 0.00 N ATOM 523 CA LYS A 34 4.362 -14.150 1.508 1.00 0.00 C ATOM 524 C LYS A 34 4.071 -12.973 0.607 1.00 0.00 C ATOM 525 O LYS A 34 2.930 -12.553 0.445 1.00 0.00 O ATOM 526 CB LYS A 34 5.036 -13.672 2.804 1.00 0.00 C ATOM 527 CG LYS A 34 4.126 -12.872 3.713 1.00 0.00 C ATOM 528 CD LYS A 34 4.801 -12.574 5.028 1.00 0.00 C ATOM 529 CE LYS A 34 3.853 -11.905 5.995 1.00 0.00 C ATOM 530 NZ LYS A 34 4.495 -11.657 7.291 1.00 0.00 N ATOM 0 H LYS A 34 5.428 -14.733 -0.175 1.00 0.00 H new ATOM 0 HA LYS A 34 3.443 -14.660 1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.406 -14.540 3.350 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.903 -13.063 2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.847 -11.939 3.224 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.205 -13.427 3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.175 -13.500 5.465 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.664 -11.930 4.858 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.506 -10.962 5.573 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.973 -12.533 6.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.906 -11.009 7.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.604 -12.556 7.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.431 -11.229 7.139 1.00 0.00 H new ATOM 544 N GLY A 35 5.122 -12.465 0.008 1.00 0.00 N ATOM 545 CA GLY A 35 4.987 -11.385 -0.920 1.00 0.00 C ATOM 546 C GLY A 35 5.789 -10.184 -0.506 1.00 0.00 C ATOM 547 O GLY A 35 5.772 -9.787 0.660 1.00 0.00 O ATOM 0 H GLY A 35 6.079 -12.788 0.152 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.310 -11.713 -1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.936 -11.108 -1.004 1.00 0.00 H new ATOM 551 N VAL A 36 6.519 -9.640 -1.442 1.00 0.00 N ATOM 552 CA VAL A 36 7.281 -8.436 -1.227 1.00 0.00 C ATOM 553 C VAL A 36 6.341 -7.286 -1.507 1.00 0.00 C ATOM 554 O VAL A 36 5.821 -7.164 -2.615 1.00 0.00 O ATOM 555 CB VAL A 36 8.513 -8.354 -2.176 1.00 0.00 C ATOM 556 CG1 VAL A 36 9.324 -7.086 -1.921 1.00 0.00 C ATOM 557 CG2 VAL A 36 9.398 -9.588 -2.028 1.00 0.00 C ATOM 0 H VAL A 36 6.603 -10.022 -2.384 1.00 0.00 H new ATOM 0 HA VAL A 36 7.669 -8.412 -0.209 1.00 0.00 H new ATOM 0 HB VAL A 36 8.138 -8.318 -3.199 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.177 -7.057 -2.599 1.00 0.00 H new ATOM 0 HG12 VAL A 36 8.696 -6.212 -2.092 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.679 -7.082 -0.890 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.251 -9.507 -2.701 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.753 -9.660 -1.000 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.823 -10.480 -2.277 1.00 0.00 H new ATOM 567 N LYS A 37 6.103 -6.484 -0.528 1.00 0.00 N ATOM 568 CA LYS A 37 5.109 -5.443 -0.641 1.00 0.00 C ATOM 569 C LYS A 37 5.759 -4.152 -1.000 1.00 0.00 C ATOM 570 O LYS A 37 6.675 -3.744 -0.342 1.00 0.00 O ATOM 571 CB LYS A 37 4.335 -5.332 0.674 1.00 0.00 C ATOM 572 CG LYS A 37 3.472 -6.554 0.949 1.00 0.00 C ATOM 573 CD LYS A 37 2.876 -6.544 2.341 1.00 0.00 C ATOM 574 CE LYS A 37 1.938 -7.730 2.536 1.00 0.00 C ATOM 575 NZ LYS A 37 1.470 -7.845 3.932 1.00 0.00 N ATOM 0 H LYS A 37 6.581 -6.520 0.372 1.00 0.00 H new ATOM 0 HA LYS A 37 4.404 -5.692 -1.434 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.039 -5.196 1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.703 -4.444 0.646 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.668 -6.600 0.214 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.073 -7.455 0.821 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.673 -6.579 3.083 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.332 -5.614 2.502 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.079 -7.625 1.874 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.451 -8.648 2.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.536 -8.303 3.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.145 -8.416 4.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.398 -6.897 4.353 1.00 0.00 H new ATOM 589 N ILE A 38 5.317 -3.531 -2.055 1.00 0.00 N ATOM 590 CA ILE A 38 5.891 -2.282 -2.485 1.00 0.00 C ATOM 591 C ILE A 38 4.814 -1.227 -2.594 1.00 0.00 C ATOM 592 O ILE A 38 3.703 -1.506 -3.057 1.00 0.00 O ATOM 593 CB ILE A 38 6.669 -2.414 -3.842 1.00 0.00 C ATOM 594 CG1 ILE A 38 7.772 -3.482 -3.732 1.00 0.00 C ATOM 595 CG2 ILE A 38 7.280 -1.071 -4.253 1.00 0.00 C ATOM 596 CD1 ILE A 38 8.583 -3.683 -5.003 1.00 0.00 C ATOM 0 H ILE A 38 4.554 -3.870 -2.640 1.00 0.00 H new ATOM 0 HA ILE A 38 6.619 -1.982 -1.731 1.00 0.00 H new ATOM 0 HB ILE A 38 5.957 -2.721 -4.608 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.449 -3.205 -2.924 1.00 0.00 H new ATOM 0 HG13 ILE A 38 7.315 -4.431 -3.454 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.814 -1.188 -5.196 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.488 -0.332 -4.374 1.00 0.00 H new ATOM 0 HG23 ILE A 38 7.974 -0.736 -3.482 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.337 -4.452 -4.836 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.921 -3.993 -5.812 1.00 0.00 H new ATOM 0 HD13 ILE A 38 9.073 -2.748 -5.274 1.00 0.00 H new ATOM 608 N GLY A 39 5.120 -0.052 -2.121 1.00 0.00 N ATOM 609 CA GLY A 39 4.214 1.040 -2.221 1.00 0.00 C ATOM 610 C GLY A 39 4.867 2.207 -2.902 1.00 0.00 C ATOM 611 O GLY A 39 6.091 2.381 -2.811 1.00 0.00 O ATOM 0 H GLY A 39 6.002 0.168 -1.659 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.329 0.735 -2.779 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.878 1.334 -1.226 1.00 0.00 H new ATOM 615 N LEU A 40 4.088 2.969 -3.612 1.00 0.00 N ATOM 616 CA LEU A 40 4.577 4.153 -4.281 1.00 0.00 C ATOM 617 C LEU A 40 4.249 5.370 -3.439 1.00 0.00 C ATOM 618 O LEU A 40 3.093 5.575 -3.062 1.00 0.00 O ATOM 619 CB LEU A 40 3.969 4.267 -5.682 1.00 0.00 C ATOM 620 CG LEU A 40 4.312 5.521 -6.485 1.00 0.00 C ATOM 621 CD1 LEU A 40 5.779 5.559 -6.826 1.00 0.00 C ATOM 622 CD2 LEU A 40 3.481 5.601 -7.742 1.00 0.00 C ATOM 0 H LEU A 40 3.093 2.792 -3.748 1.00 0.00 H new ATOM 0 HA LEU A 40 5.659 4.087 -4.399 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.283 3.398 -6.260 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.885 4.211 -5.587 1.00 0.00 H new ATOM 0 HG LEU A 40 4.081 6.386 -5.863 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.996 6.461 -7.397 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.366 5.561 -5.908 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.037 4.682 -7.420 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.744 6.502 -8.295 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.674 4.725 -8.362 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.424 5.633 -7.478 1.00 0.00 H new ATOM 634 N PHE A 41 5.249 6.140 -3.140 1.00 0.00 N ATOM 635 CA PHE A 41 5.129 7.294 -2.280 1.00 0.00 C ATOM 636 C PHE A 41 5.534 8.533 -3.027 1.00 0.00 C ATOM 637 O PHE A 41 6.106 8.447 -4.105 1.00 0.00 O ATOM 638 CB PHE A 41 6.093 7.159 -1.102 1.00 0.00 C ATOM 639 CG PHE A 41 5.888 5.971 -0.221 1.00 0.00 C ATOM 640 CD1 PHE A 41 6.526 4.772 -0.493 1.00 0.00 C ATOM 641 CD2 PHE A 41 5.081 6.054 0.887 1.00 0.00 C ATOM 642 CE1 PHE A 41 6.350 3.682 0.324 1.00 0.00 C ATOM 643 CE2 PHE A 41 4.904 4.969 1.710 1.00 0.00 C ATOM 644 CZ PHE A 41 5.538 3.781 1.428 1.00 0.00 C ATOM 0 H PHE A 41 6.195 5.987 -3.490 1.00 0.00 H new ATOM 0 HA PHE A 41 4.095 7.360 -1.942 1.00 0.00 H new ATOM 0 HB2 PHE A 41 7.110 7.126 -1.493 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.016 8.058 -0.490 1.00 0.00 H new ATOM 0 HD1 PHE A 41 7.169 4.693 -1.357 1.00 0.00 H new ATOM 0 HD2 PHE A 41 4.580 6.983 1.114 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.848 2.750 0.099 1.00 0.00 H new ATOM 0 HE2 PHE A 41 4.267 5.048 2.579 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.398 2.927 2.074 1.00 0.00 H new ATOM 654 N LYS A 42 5.262 9.666 -2.448 1.00 0.00 N ATOM 655 CA LYS A 42 5.711 10.927 -2.956 1.00 0.00 C ATOM 656 C LYS A 42 6.322 11.721 -1.821 1.00 0.00 C ATOM 657 O LYS A 42 5.643 12.021 -0.831 1.00 0.00 O ATOM 658 CB LYS A 42 4.569 11.718 -3.599 1.00 0.00 C ATOM 659 CG LYS A 42 4.988 13.111 -4.053 1.00 0.00 C ATOM 660 CD LYS A 42 3.831 13.895 -4.631 1.00 0.00 C ATOM 661 CE LYS A 42 4.209 15.355 -4.823 1.00 0.00 C ATOM 662 NZ LYS A 42 4.422 16.038 -3.526 1.00 0.00 N ATOM 0 H LYS A 42 4.711 9.739 -1.593 1.00 0.00 H new ATOM 0 HA LYS A 42 6.455 10.745 -3.732 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.188 11.163 -4.456 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.749 11.806 -2.886 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.408 13.656 -3.207 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.777 13.026 -4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.535 13.463 -5.587 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.969 13.822 -3.968 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.117 15.421 -5.423 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.422 15.865 -5.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.325 17.065 -3.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.715 15.707 -2.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.376 15.822 -3.173 1.00 0.00 H new ATOM 676 N ASP A 43 7.581 12.062 -1.959 1.00 0.00 N ATOM 677 CA ASP A 43 8.271 12.814 -0.929 1.00 0.00 C ATOM 678 C ASP A 43 7.897 14.270 -1.053 1.00 0.00 C ATOM 679 O ASP A 43 8.041 14.846 -2.115 1.00 0.00 O ATOM 680 CB ASP A 43 9.795 12.639 -1.015 1.00 0.00 C ATOM 681 CG ASP A 43 10.527 13.517 -0.013 1.00 0.00 C ATOM 682 OD1 ASP A 43 10.410 13.307 1.181 1.00 0.00 O ATOM 683 OD2 ASP A 43 11.238 14.437 -0.425 1.00 0.00 O ATOM 0 H ASP A 43 8.152 11.833 -2.773 1.00 0.00 H new ATOM 0 HA ASP A 43 7.963 12.432 0.045 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.051 11.595 -0.836 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.131 12.881 -2.023 1.00 0.00 H new ATOM 688 N PRO A 44 7.383 14.878 0.012 1.00 0.00 N ATOM 689 CA PRO A 44 6.914 16.272 -0.016 1.00 0.00 C ATOM 690 C PRO A 44 8.045 17.301 -0.060 1.00 0.00 C ATOM 691 O PRO A 44 7.828 18.466 -0.386 1.00 0.00 O ATOM 692 CB PRO A 44 6.131 16.398 1.295 1.00 0.00 C ATOM 693 CG PRO A 44 6.736 15.378 2.206 1.00 0.00 C ATOM 694 CD PRO A 44 7.176 14.247 1.334 1.00 0.00 C ATOM 0 HA PRO A 44 6.333 16.477 -0.915 1.00 0.00 H new ATOM 0 HB2 PRO A 44 6.218 17.401 1.712 1.00 0.00 H new ATOM 0 HB3 PRO A 44 5.069 16.209 1.140 1.00 0.00 H new ATOM 0 HG2 PRO A 44 7.580 15.798 2.754 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.011 15.039 2.947 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.092 13.789 1.706 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.422 13.461 1.288 1.00 0.00 H new ATOM 702 N GLU A 45 9.240 16.868 0.229 1.00 0.00 N ATOM 703 CA GLU A 45 10.350 17.772 0.334 1.00 0.00 C ATOM 704 C GLU A 45 11.105 17.885 -0.999 1.00 0.00 C ATOM 705 O GLU A 45 11.422 18.992 -1.455 1.00 0.00 O ATOM 706 CB GLU A 45 11.223 17.310 1.476 1.00 0.00 C ATOM 707 CG GLU A 45 12.344 18.227 1.863 1.00 0.00 C ATOM 708 CD GLU A 45 12.926 17.799 3.172 1.00 0.00 C ATOM 709 OE1 GLU A 45 13.604 16.753 3.211 1.00 0.00 O ATOM 710 OE2 GLU A 45 12.648 18.452 4.203 1.00 0.00 O ATOM 0 H GLU A 45 9.471 15.889 0.397 1.00 0.00 H new ATOM 0 HA GLU A 45 10.003 18.782 0.550 1.00 0.00 H new ATOM 0 HB2 GLU A 45 10.590 17.154 2.350 1.00 0.00 H new ATOM 0 HB3 GLU A 45 11.648 16.341 1.213 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.115 18.218 1.092 1.00 0.00 H new ATOM 0 HG3 GLU A 45 11.978 19.251 1.936 1.00 0.00 H new ATOM 717 N THR A 46 11.391 16.763 -1.616 1.00 0.00 N ATOM 718 CA THR A 46 11.995 16.758 -2.925 1.00 0.00 C ATOM 719 C THR A 46 10.910 16.934 -3.980 1.00 0.00 C ATOM 720 O THR A 46 11.090 17.635 -4.978 1.00 0.00 O ATOM 721 CB THR A 46 12.824 15.469 -3.180 1.00 0.00 C ATOM 722 OG1 THR A 46 12.031 14.293 -2.893 1.00 0.00 O ATOM 723 CG2 THR A 46 14.080 15.461 -2.316 1.00 0.00 C ATOM 0 H THR A 46 11.213 15.836 -1.228 1.00 0.00 H new ATOM 0 HA THR A 46 12.695 17.591 -2.985 1.00 0.00 H new ATOM 0 HB THR A 46 13.115 15.456 -4.230 1.00 0.00 H new ATOM 0 HG1 THR A 46 12.029 14.127 -1.927 1.00 0.00 H new ATOM 0 HG21 THR A 46 14.648 14.551 -2.508 1.00 0.00 H new ATOM 0 HG22 THR A 46 14.693 16.329 -2.557 1.00 0.00 H new ATOM 0 HG23 THR A 46 13.798 15.497 -1.264 1.00 0.00 H new ATOM 731 N GLY A 47 9.765 16.331 -3.716 1.00 0.00 N ATOM 732 CA GLY A 47 8.635 16.475 -4.565 1.00 0.00 C ATOM 733 C GLY A 47 8.541 15.437 -5.647 1.00 0.00 C ATOM 734 O GLY A 47 7.932 15.685 -6.681 1.00 0.00 O ATOM 0 H GLY A 47 9.610 15.733 -2.905 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.731 16.433 -3.958 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.664 17.462 -5.026 1.00 0.00 H new ATOM 738 N LYS A 48 9.118 14.282 -5.433 1.00 0.00 N ATOM 739 CA LYS A 48 9.038 13.234 -6.435 1.00 0.00 C ATOM 740 C LYS A 48 8.465 11.962 -5.860 1.00 0.00 C ATOM 741 O LYS A 48 8.416 11.784 -4.635 1.00 0.00 O ATOM 742 CB LYS A 48 10.383 12.952 -7.122 1.00 0.00 C ATOM 743 CG LYS A 48 11.529 12.596 -6.184 1.00 0.00 C ATOM 744 CD LYS A 48 12.742 12.068 -6.955 1.00 0.00 C ATOM 745 CE LYS A 48 13.302 13.074 -7.964 1.00 0.00 C ATOM 746 NZ LYS A 48 13.814 14.307 -7.327 1.00 0.00 N ATOM 0 H LYS A 48 9.641 14.039 -4.592 1.00 0.00 H new ATOM 0 HA LYS A 48 8.361 13.609 -7.202 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.247 12.134 -7.830 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.668 13.830 -7.701 1.00 0.00 H new ATOM 0 HG2 LYS A 48 11.817 13.476 -5.609 1.00 0.00 H new ATOM 0 HG3 LYS A 48 11.195 11.844 -5.469 1.00 0.00 H new ATOM 0 HD2 LYS A 48 13.526 11.800 -6.246 1.00 0.00 H new ATOM 0 HD3 LYS A 48 12.461 11.155 -7.480 1.00 0.00 H new ATOM 0 HE2 LYS A 48 14.106 12.603 -8.530 1.00 0.00 H new ATOM 0 HE3 LYS A 48 12.521 13.337 -8.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 14.195 14.942 -8.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 13.040 14.784 -6.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 14.567 14.062 -6.653 1.00 0.00 H new ATOM 760 N TYR A 49 8.030 11.096 -6.740 1.00 0.00 N ATOM 761 CA TYR A 49 7.471 9.818 -6.374 1.00 0.00 C ATOM 762 C TYR A 49 8.551 8.766 -6.345 1.00 0.00 C ATOM 763 O TYR A 49 9.475 8.787 -7.175 1.00 0.00 O ATOM 764 CB TYR A 49 6.385 9.385 -7.362 1.00 0.00 C ATOM 765 CG TYR A 49 5.094 10.164 -7.297 1.00 0.00 C ATOM 766 CD1 TYR A 49 4.978 11.420 -7.872 1.00 0.00 C ATOM 767 CD2 TYR A 49 3.978 9.618 -6.680 1.00 0.00 C ATOM 768 CE1 TYR A 49 3.787 12.110 -7.831 1.00 0.00 C ATOM 769 CE2 TYR A 49 2.787 10.303 -6.629 1.00 0.00 C ATOM 770 CZ TYR A 49 2.692 11.544 -7.205 1.00 0.00 C ATOM 771 OH TYR A 49 1.493 12.226 -7.167 1.00 0.00 O ATOM 0 H TYR A 49 8.054 11.261 -7.746 1.00 0.00 H new ATOM 0 HA TYR A 49 7.027 9.924 -5.384 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.786 9.465 -8.372 1.00 0.00 H new ATOM 0 HB3 TYR A 49 6.162 8.332 -7.190 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.834 11.864 -8.359 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.046 8.638 -6.232 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.709 13.087 -8.285 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.930 9.866 -6.138 1.00 0.00 H new ATOM 0 HH TYR A 49 0.826 11.689 -6.691 1.00 0.00 H new ATOM 781 N PHE A 50 8.455 7.863 -5.411 1.00 0.00 N ATOM 782 CA PHE A 50 9.390 6.781 -5.313 1.00 0.00 C ATOM 783 C PHE A 50 8.677 5.558 -4.787 1.00 0.00 C ATOM 784 O PHE A 50 7.807 5.669 -3.927 1.00 0.00 O ATOM 785 CB PHE A 50 10.570 7.155 -4.377 1.00 0.00 C ATOM 786 CG PHE A 50 10.207 7.357 -2.909 1.00 0.00 C ATOM 787 CD1 PHE A 50 9.667 8.557 -2.456 1.00 0.00 C ATOM 788 CD2 PHE A 50 10.420 6.336 -1.988 1.00 0.00 C ATOM 789 CE1 PHE A 50 9.347 8.726 -1.118 1.00 0.00 C ATOM 790 CE2 PHE A 50 10.103 6.504 -0.657 1.00 0.00 C ATOM 791 CZ PHE A 50 9.568 7.695 -0.220 1.00 0.00 C ATOM 0 H PHE A 50 7.727 7.857 -4.697 1.00 0.00 H new ATOM 0 HA PHE A 50 9.798 6.573 -6.302 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.325 6.371 -4.442 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.029 8.071 -4.749 1.00 0.00 H new ATOM 0 HD1 PHE A 50 9.496 9.364 -3.153 1.00 0.00 H new ATOM 0 HD2 PHE A 50 10.840 5.398 -2.321 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.926 9.660 -0.776 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.275 5.700 0.044 1.00 0.00 H new ATOM 0 HZ PHE A 50 9.321 7.825 0.823 1.00 0.00 H new ATOM 801 N ARG A 51 8.990 4.416 -5.321 1.00 0.00 N ATOM 802 CA ARG A 51 8.465 3.203 -4.804 1.00 0.00 C ATOM 803 C ARG A 51 9.468 2.615 -3.825 1.00 0.00 C ATOM 804 O ARG A 51 10.688 2.710 -4.032 1.00 0.00 O ATOM 805 CB ARG A 51 8.148 2.211 -5.926 1.00 0.00 C ATOM 806 CG ARG A 51 9.345 1.758 -6.741 1.00 0.00 C ATOM 807 CD ARG A 51 8.958 0.688 -7.745 1.00 0.00 C ATOM 808 NE ARG A 51 10.109 0.230 -8.526 1.00 0.00 N ATOM 809 CZ ARG A 51 10.163 -0.897 -9.247 1.00 0.00 C ATOM 810 NH1 ARG A 51 9.135 -1.740 -9.265 1.00 0.00 N ATOM 811 NH2 ARG A 51 11.249 -1.175 -9.944 1.00 0.00 N ATOM 0 H ARG A 51 9.613 4.306 -6.121 1.00 0.00 H new ATOM 0 HA ARG A 51 7.527 3.408 -4.288 1.00 0.00 H new ATOM 0 HB2 ARG A 51 7.672 1.333 -5.490 1.00 0.00 H new ATOM 0 HB3 ARG A 51 7.421 2.667 -6.599 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.775 2.612 -7.265 1.00 0.00 H new ATOM 0 HG3 ARG A 51 10.116 1.372 -6.074 1.00 0.00 H new ATOM 0 HD2 ARG A 51 8.515 -0.159 -7.221 1.00 0.00 H new ATOM 0 HD3 ARG A 51 8.196 1.080 -8.418 1.00 0.00 H new ATOM 0 HE ARG A 51 10.941 0.820 -8.520 1.00 0.00 H new ATOM 0 HH11 ARG A 51 8.295 -1.531 -8.726 1.00 0.00 H new ATOM 0 HH12 ARG A 51 9.187 -2.596 -9.818 1.00 0.00 H new ATOM 0 HH21 ARG A 51 12.041 -0.533 -9.931 1.00 0.00 H new ATOM 0 HH22 ARG A 51 11.296 -2.032 -10.495 1.00 0.00 H new ATOM 825 N HIS A 52 8.979 2.058 -2.767 1.00 0.00 N ATOM 826 CA HIS A 52 9.822 1.460 -1.760 1.00 0.00 C ATOM 827 C HIS A 52 9.070 0.288 -1.188 1.00 0.00 C ATOM 828 O HIS A 52 7.832 0.315 -1.168 1.00 0.00 O ATOM 829 CB HIS A 52 10.131 2.486 -0.654 1.00 0.00 C ATOM 830 CG HIS A 52 11.142 2.023 0.346 1.00 0.00 C ATOM 831 ND1 HIS A 52 10.812 1.445 1.549 1.00 0.00 N ATOM 832 CD2 HIS A 52 12.489 2.049 0.305 1.00 0.00 C ATOM 833 CE1 HIS A 52 11.903 1.138 2.197 1.00 0.00 C ATOM 834 NE2 HIS A 52 12.937 1.492 1.470 1.00 0.00 N ATOM 0 H HIS A 52 7.981 1.999 -2.567 1.00 0.00 H new ATOM 0 HA HIS A 52 10.770 1.136 -2.190 1.00 0.00 H new ATOM 0 HB2 HIS A 52 10.489 3.406 -1.117 1.00 0.00 H new ATOM 0 HB3 HIS A 52 9.206 2.731 -0.132 1.00 0.00 H new ATOM 0 HD1 HIS A 52 9.862 1.281 1.883 1.00 0.00 H new ATOM 0 HD2 HIS A 52 13.099 2.437 -0.497 1.00 0.00 H new ATOM 0 HE1 HIS A 52 11.947 0.670 3.170 1.00 0.00 H new ATOM 843 N LYS A 53 9.766 -0.748 -0.755 1.00 0.00 N ATOM 844 CA LYS A 53 9.064 -1.866 -0.211 1.00 0.00 C ATOM 845 C LYS A 53 8.613 -1.588 1.206 1.00 0.00 C ATOM 846 O LYS A 53 9.289 -0.894 1.965 1.00 0.00 O ATOM 847 CB LYS A 53 9.780 -3.255 -0.409 1.00 0.00 C ATOM 848 CG LYS A 53 11.040 -3.572 0.406 1.00 0.00 C ATOM 849 CD LYS A 53 10.736 -3.787 1.873 1.00 0.00 C ATOM 850 CE LYS A 53 11.930 -4.286 2.621 1.00 0.00 C ATOM 851 NZ LYS A 53 11.706 -4.297 4.082 1.00 0.00 N ATOM 0 H LYS A 53 10.783 -0.827 -0.773 1.00 0.00 H new ATOM 0 HA LYS A 53 8.161 -1.984 -0.810 1.00 0.00 H new ATOM 0 HB2 LYS A 53 9.048 -4.034 -0.197 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.041 -3.342 -1.464 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.517 -4.465 0.001 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.753 -2.754 0.301 1.00 0.00 H new ATOM 0 HD2 LYS A 53 10.396 -2.850 2.315 1.00 0.00 H new ATOM 0 HD3 LYS A 53 9.919 -4.502 1.974 1.00 0.00 H new ATOM 0 HE2 LYS A 53 12.173 -5.294 2.284 1.00 0.00 H new ATOM 0 HE3 LYS A 53 12.790 -3.657 2.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 12.559 -4.650 4.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 11.500 -3.332 4.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 10.902 -4.917 4.305 1.00 0.00 H new ATOM 865 N LEU A 54 7.491 -2.104 1.528 1.00 0.00 N ATOM 866 CA LEU A 54 6.881 -1.934 2.804 1.00 0.00 C ATOM 867 C LEU A 54 7.250 -3.163 3.626 1.00 0.00 C ATOM 868 O LEU A 54 7.848 -4.103 3.085 1.00 0.00 O ATOM 869 CB LEU A 54 5.357 -1.916 2.631 1.00 0.00 C ATOM 870 CG LEU A 54 4.797 -1.161 1.427 1.00 0.00 C ATOM 871 CD1 LEU A 54 3.299 -1.350 1.347 1.00 0.00 C ATOM 872 CD2 LEU A 54 5.130 0.304 1.518 1.00 0.00 C ATOM 0 H LEU A 54 6.943 -2.681 0.890 1.00 0.00 H new ATOM 0 HA LEU A 54 7.208 -1.009 3.279 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.012 -2.948 2.572 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.920 -1.485 3.532 1.00 0.00 H new ATOM 0 HG LEU A 54 5.255 -1.563 0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.909 -0.808 0.485 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.071 -2.411 1.242 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.835 -0.968 2.256 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.722 0.824 0.651 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.697 0.720 2.428 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.212 0.430 1.541 1.00 0.00 H new ATOM 884 N PRO A 55 6.929 -3.202 4.911 1.00 0.00 N ATOM 885 CA PRO A 55 7.153 -4.387 5.709 1.00 0.00 C ATOM 886 C PRO A 55 6.240 -5.511 5.212 1.00 0.00 C ATOM 887 O PRO A 55 5.102 -5.265 4.809 1.00 0.00 O ATOM 888 CB PRO A 55 6.770 -3.944 7.137 1.00 0.00 C ATOM 889 CG PRO A 55 6.784 -2.451 7.079 1.00 0.00 C ATOM 890 CD PRO A 55 6.338 -2.118 5.697 1.00 0.00 C ATOM 0 HA PRO A 55 8.173 -4.767 5.659 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.787 -4.321 7.420 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.480 -4.320 7.874 1.00 0.00 H new ATOM 0 HG2 PRO A 55 6.116 -2.020 7.825 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.781 -2.057 7.278 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.251 -2.100 5.613 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.698 -1.140 5.377 1.00 0.00 H new ATOM 898 N ASP A 56 6.732 -6.723 5.219 1.00 0.00 N ATOM 899 CA ASP A 56 5.975 -7.872 4.747 1.00 0.00 C ATOM 900 C ASP A 56 4.745 -8.118 5.613 1.00 0.00 C ATOM 901 O ASP A 56 3.758 -8.683 5.158 1.00 0.00 O ATOM 902 CB ASP A 56 6.850 -9.129 4.706 1.00 0.00 C ATOM 903 CG ASP A 56 7.388 -9.539 6.062 1.00 0.00 C ATOM 904 OD1 ASP A 56 6.699 -10.245 6.822 1.00 0.00 O ATOM 905 OD2 ASP A 56 8.525 -9.142 6.398 1.00 0.00 O ATOM 0 H ASP A 56 7.669 -6.950 5.551 1.00 0.00 H new ATOM 0 HA ASP A 56 5.642 -7.647 3.734 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.269 -9.953 4.291 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.687 -8.957 4.029 1.00 0.00 H new ATOM 910 N ASP A 57 4.794 -7.662 6.842 1.00 0.00 N ATOM 911 CA ASP A 57 3.693 -7.854 7.778 1.00 0.00 C ATOM 912 C ASP A 57 2.655 -6.736 7.660 1.00 0.00 C ATOM 913 O ASP A 57 1.532 -6.867 8.131 1.00 0.00 O ATOM 914 CB ASP A 57 4.235 -7.949 9.205 1.00 0.00 C ATOM 915 CG ASP A 57 3.173 -8.243 10.239 1.00 0.00 C ATOM 916 OD1 ASP A 57 2.763 -9.416 10.359 1.00 0.00 O ATOM 917 OD2 ASP A 57 2.782 -7.332 10.994 1.00 0.00 O ATOM 0 H ASP A 57 5.588 -7.150 7.227 1.00 0.00 H new ATOM 0 HA ASP A 57 3.190 -8.788 7.528 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.994 -8.730 9.245 1.00 0.00 H new ATOM 0 HB3 ASP A 57 4.728 -7.011 9.460 1.00 0.00 H new ATOM 922 N TYR A 58 3.026 -5.679 6.965 1.00 0.00 N ATOM 923 CA TYR A 58 2.187 -4.501 6.800 1.00 0.00 C ATOM 924 C TYR A 58 0.928 -4.876 6.011 1.00 0.00 C ATOM 925 O TYR A 58 1.031 -5.373 4.880 1.00 0.00 O ATOM 926 CB TYR A 58 2.998 -3.460 6.053 1.00 0.00 C ATOM 927 CG TYR A 58 2.421 -2.073 5.982 1.00 0.00 C ATOM 928 CD1 TYR A 58 2.553 -1.212 7.055 1.00 0.00 C ATOM 929 CD2 TYR A 58 1.790 -1.608 4.840 1.00 0.00 C ATOM 930 CE1 TYR A 58 2.072 0.069 7.000 1.00 0.00 C ATOM 931 CE2 TYR A 58 1.313 -0.314 4.770 1.00 0.00 C ATOM 932 CZ TYR A 58 1.456 0.519 5.859 1.00 0.00 C ATOM 933 OH TYR A 58 1.007 1.809 5.799 1.00 0.00 O ATOM 0 H TYR A 58 3.927 -5.610 6.493 1.00 0.00 H new ATOM 0 HA TYR A 58 1.874 -4.104 7.766 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.981 -3.396 6.520 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.152 -3.816 5.034 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.044 -1.556 7.953 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.669 -2.267 3.993 1.00 0.00 H new ATOM 0 HE1 TYR A 58 2.177 0.724 7.852 1.00 0.00 H new ATOM 0 HE2 TYR A 58 0.833 0.042 3.871 1.00 0.00 H new ATOM 0 HH TYR A 58 0.445 1.923 5.004 1.00 0.00 H new ATOM 943 N PRO A 59 -0.259 -4.675 6.579 1.00 0.00 N ATOM 944 CA PRO A 59 -1.489 -5.079 5.948 1.00 0.00 C ATOM 945 C PRO A 59 -1.937 -4.109 4.869 1.00 0.00 C ATOM 946 O PRO A 59 -2.364 -2.978 5.155 1.00 0.00 O ATOM 947 CB PRO A 59 -2.512 -5.142 7.090 1.00 0.00 C ATOM 948 CG PRO A 59 -1.847 -4.531 8.290 1.00 0.00 C ATOM 949 CD PRO A 59 -0.501 -4.013 7.864 1.00 0.00 C ATOM 0 HA PRO A 59 -1.372 -6.034 5.435 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -3.419 -4.597 6.829 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.806 -6.172 7.291 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -2.456 -3.722 8.692 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.737 -5.271 9.082 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -0.505 -2.928 7.760 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.271 -4.260 8.593 1.00 0.00 H new ATOM 957 N ILE A 60 -1.808 -4.538 3.644 1.00 0.00 N ATOM 958 CA ILE A 60 -2.226 -3.763 2.522 1.00 0.00 C ATOM 959 C ILE A 60 -3.575 -4.259 2.063 1.00 0.00 C ATOM 960 O ILE A 60 -3.698 -5.443 1.703 1.00 0.00 O ATOM 961 CB ILE A 60 -1.175 -3.723 1.360 1.00 0.00 C ATOM 962 CG1 ILE A 60 -0.775 -5.132 0.884 1.00 0.00 C ATOM 963 CG2 ILE A 60 0.054 -2.953 1.816 1.00 0.00 C ATOM 964 CD1 ILE A 60 0.163 -5.137 -0.307 1.00 0.00 C ATOM 965 OXT ILE A 60 -4.539 -3.497 2.131 1.00 0.00 O ATOM 0 H ILE A 60 -1.406 -5.443 3.400 1.00 0.00 H new ATOM 0 HA ILE A 60 -2.311 -2.724 2.840 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.636 -3.220 0.510 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -0.300 -5.662 1.710 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.677 -5.687 0.626 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.786 -2.924 1.009 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.232 -1.936 2.082 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.491 -3.446 2.684 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.397 -6.166 -0.581 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.315 -4.637 -1.149 1.00 0.00 H new ATOM 0 HD13 ILE A 60 1.083 -4.612 -0.048 1.00 0.00 H new