USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=12 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+ 171:sc= 2.51 (180deg=2.16) USER MOD Single : A 9 LYS NZ :NH3+ -115:sc= 1.11 (180deg=0.132) USER MOD Single : A 11 LYS NZ :NH3+ 157:sc= 1.24 (180deg=0.963) USER MOD Single : A 12 THR OG1 : rot -86:sc= 1.18 USER MOD Single : A 16 LYS NZ :NH3+ -161:sc= 1.22 (180deg=0.619) 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+ 176:sc= 1.07 (180deg=0.917) USER MOD Single : A 37 LYS NZ :NH3+ -173:sc= 0.631 (180deg=0.554) USER MOD Single : A 42 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0696) USER MOD Single : A 46 THR OG1 : rot -60:sc= 0.121 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 HE2:sc= 1.21 K(o=1.2,f=-4.7!) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 28:sc= -1.69! USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 6 -3.075 5.446 5.145 1.00 0.00 N ATOM 72 CA LYS A 6 -2.264 4.918 6.226 1.00 0.00 C ATOM 73 C LYS A 6 -0.768 5.189 5.963 1.00 0.00 C ATOM 74 O LYS A 6 -0.159 4.583 5.075 1.00 0.00 O ATOM 75 CB LYS A 6 -2.586 3.420 6.462 1.00 0.00 C ATOM 76 CG LYS A 6 -2.662 2.586 5.190 1.00 0.00 C ATOM 77 CD LYS A 6 -3.193 1.199 5.463 1.00 0.00 C ATOM 78 CE LYS A 6 -3.407 0.440 4.169 1.00 0.00 C ATOM 79 NZ LYS A 6 -3.977 -0.898 4.403 1.00 0.00 N ATOM 0 HA LYS A 6 -2.510 5.436 7.153 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.824 2.995 7.116 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.537 3.344 6.990 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.305 3.086 4.465 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.671 2.515 4.742 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.493 0.655 6.097 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.133 1.266 6.010 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.073 1.009 3.520 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.457 0.343 3.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.249 -1.323 3.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.269 -1.500 4.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.816 -0.816 5.012 1.00 0.00 H new ATOM 93 N PRO A 7 -0.169 6.143 6.696 1.00 0.00 N ATOM 94 CA PRO A 7 1.222 6.513 6.504 1.00 0.00 C ATOM 95 C PRO A 7 2.199 5.566 7.213 1.00 0.00 C ATOM 96 O PRO A 7 2.126 5.355 8.436 1.00 0.00 O ATOM 97 CB PRO A 7 1.311 7.926 7.075 1.00 0.00 C ATOM 98 CG PRO A 7 0.146 8.080 8.006 1.00 0.00 C ATOM 99 CD PRO A 7 -0.805 6.929 7.766 1.00 0.00 C ATOM 0 HA PRO A 7 1.507 6.455 5.454 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.253 8.073 7.604 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.273 8.670 6.279 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.485 8.084 9.042 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.357 9.031 7.832 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.943 6.333 8.668 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.791 7.284 7.465 1.00 0.00 H new ATOM 107 N VAL A 8 3.114 5.021 6.458 1.00 0.00 N ATOM 108 CA VAL A 8 4.079 4.086 6.979 1.00 0.00 C ATOM 109 C VAL A 8 5.424 4.790 7.132 1.00 0.00 C ATOM 110 O VAL A 8 5.714 5.743 6.399 1.00 0.00 O ATOM 111 CB VAL A 8 4.215 2.829 6.043 1.00 0.00 C ATOM 112 CG1 VAL A 8 4.749 3.193 4.675 1.00 0.00 C ATOM 113 CG2 VAL A 8 5.052 1.726 6.678 1.00 0.00 C ATOM 0 H VAL A 8 3.213 5.212 5.461 1.00 0.00 H new ATOM 0 HA VAL A 8 3.740 3.732 7.953 1.00 0.00 H new ATOM 0 HB VAL A 8 3.206 2.439 5.910 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.826 2.294 4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.072 3.900 4.196 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.734 3.647 4.778 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.117 0.880 5.994 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.053 2.103 6.886 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.585 1.405 7.609 1.00 0.00 H new ATOM 123 N LYS A 9 6.204 4.371 8.106 1.00 0.00 N ATOM 124 CA LYS A 9 7.530 4.897 8.294 1.00 0.00 C ATOM 125 C LYS A 9 8.417 4.350 7.209 1.00 0.00 C ATOM 126 O LYS A 9 8.721 3.152 7.188 1.00 0.00 O ATOM 127 CB LYS A 9 8.072 4.481 9.645 1.00 0.00 C ATOM 128 CG LYS A 9 7.352 5.095 10.830 1.00 0.00 C ATOM 129 CD LYS A 9 7.878 4.532 12.152 1.00 0.00 C ATOM 130 CE LYS A 9 9.380 4.726 12.298 1.00 0.00 C ATOM 131 NZ LYS A 9 9.771 6.157 12.309 1.00 0.00 N ATOM 0 H LYS A 9 5.934 3.659 8.785 1.00 0.00 H new ATOM 0 HA LYS A 9 7.502 5.986 8.250 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.017 3.395 9.726 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.127 4.751 9.698 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.481 6.177 10.816 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.283 4.901 10.749 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.367 5.020 12.982 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.642 3.470 12.213 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.716 4.254 13.221 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.890 4.220 11.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.348 6.366 11.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.917 6.750 12.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.322 6.360 13.167 1.00 0.00 H new ATOM 145 N VAL A 10 8.799 5.190 6.310 1.00 0.00 N ATOM 146 CA VAL A 10 9.576 4.771 5.194 1.00 0.00 C ATOM 147 C VAL A 10 10.724 5.748 4.943 1.00 0.00 C ATOM 148 O VAL A 10 10.611 6.951 5.205 1.00 0.00 O ATOM 149 CB VAL A 10 8.660 4.612 3.938 1.00 0.00 C ATOM 150 CG1 VAL A 10 7.987 5.917 3.548 1.00 0.00 C ATOM 151 CG2 VAL A 10 9.392 4.013 2.761 1.00 0.00 C ATOM 0 H VAL A 10 8.582 6.186 6.327 1.00 0.00 H new ATOM 0 HA VAL A 10 10.021 3.799 5.409 1.00 0.00 H new ATOM 0 HB VAL A 10 7.878 3.910 4.227 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.361 5.756 2.670 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.369 6.269 4.374 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.747 6.664 3.319 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.710 3.924 1.915 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.228 4.656 2.487 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.767 3.025 3.030 1.00 0.00 H new ATOM 161 N LYS A 11 11.834 5.220 4.501 1.00 0.00 N ATOM 162 CA LYS A 11 12.975 6.025 4.176 1.00 0.00 C ATOM 163 C LYS A 11 12.909 6.459 2.728 1.00 0.00 C ATOM 164 O LYS A 11 12.598 5.661 1.834 1.00 0.00 O ATOM 165 CB LYS A 11 14.281 5.302 4.503 1.00 0.00 C ATOM 166 CG LYS A 11 14.503 5.106 6.000 1.00 0.00 C ATOM 167 CD LYS A 11 15.775 4.331 6.284 1.00 0.00 C ATOM 168 CE LYS A 11 16.065 4.224 7.779 1.00 0.00 C ATOM 169 NZ LYS A 11 14.991 3.545 8.527 1.00 0.00 N ATOM 0 H LYS A 11 11.970 4.219 4.357 1.00 0.00 H new ATOM 0 HA LYS A 11 12.957 6.922 4.795 1.00 0.00 H new ATOM 0 HB2 LYS A 11 14.282 4.329 4.012 1.00 0.00 H new ATOM 0 HB3 LYS A 11 15.115 5.869 4.090 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.553 6.078 6.490 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.652 4.576 6.427 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.691 3.331 5.860 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.614 4.819 5.787 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.000 3.683 7.924 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.209 5.224 8.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.376 3.156 9.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.237 4.227 8.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.601 2.773 7.950 1.00 0.00 H new ATOM 183 N THR A 12 13.178 7.711 2.518 1.00 0.00 N ATOM 184 CA THR A 12 13.086 8.339 1.219 1.00 0.00 C ATOM 185 C THR A 12 14.363 8.111 0.389 1.00 0.00 C ATOM 186 O THR A 12 15.385 7.622 0.918 1.00 0.00 O ATOM 187 CB THR A 12 12.883 9.864 1.411 1.00 0.00 C ATOM 188 OG1 THR A 12 13.932 10.378 2.268 1.00 0.00 O ATOM 189 CG2 THR A 12 11.528 10.164 2.039 1.00 0.00 C ATOM 0 H THR A 12 13.476 8.347 3.258 1.00 0.00 H new ATOM 0 HA THR A 12 12.245 7.896 0.685 1.00 0.00 H new ATOM 0 HB THR A 12 12.921 10.344 0.433 1.00 0.00 H new ATOM 0 HG1 THR A 12 13.670 10.270 3.206 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.414 11.241 2.161 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.736 9.786 1.393 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.463 9.679 3.013 1.00 0.00 H new ATOM 197 N PRO A 13 14.337 8.444 -0.924 1.00 0.00 N ATOM 198 CA PRO A 13 15.530 8.427 -1.752 1.00 0.00 C ATOM 199 C PRO A 13 16.439 9.583 -1.342 1.00 0.00 C ATOM 200 O PRO A 13 17.652 9.549 -1.556 1.00 0.00 O ATOM 201 CB PRO A 13 15.007 8.627 -3.184 1.00 0.00 C ATOM 202 CG PRO A 13 13.537 8.469 -3.098 1.00 0.00 C ATOM 203 CD PRO A 13 13.157 8.844 -1.705 1.00 0.00 C ATOM 0 HA PRO A 13 16.109 7.508 -1.657 1.00 0.00 H new ATOM 0 HB2 PRO A 13 15.273 9.613 -3.564 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.441 7.895 -3.865 1.00 0.00 H new ATOM 0 HG2 PRO A 13 13.034 9.108 -3.824 1.00 0.00 H new ATOM 0 HG3 PRO A 13 13.243 7.443 -3.319 1.00 0.00 H new ATOM 0 HD2 PRO A 13 12.955 9.911 -1.615 1.00 0.00 H new ATOM 0 HD3 PRO A 13 12.259 8.321 -1.377 1.00 0.00 H new ATOM 211 N ALA A 14 15.820 10.587 -0.714 1.00 0.00 N ATOM 212 CA ALA A 14 16.506 11.741 -0.185 1.00 0.00 C ATOM 213 C ALA A 14 17.489 11.299 0.877 1.00 0.00 C ATOM 214 O ALA A 14 18.672 11.606 0.807 1.00 0.00 O ATOM 215 CB ALA A 14 15.496 12.709 0.405 1.00 0.00 C ATOM 0 H ALA A 14 14.811 10.609 -0.563 1.00 0.00 H new ATOM 0 HA ALA A 14 17.049 12.243 -0.986 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.017 13.580 0.804 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.800 13.027 -0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.945 12.217 1.207 1.00 0.00 H new ATOM 221 N GLY A 15 16.999 10.531 1.830 1.00 0.00 N ATOM 222 CA GLY A 15 17.861 10.032 2.873 1.00 0.00 C ATOM 223 C GLY A 15 17.265 10.182 4.253 1.00 0.00 C ATOM 224 O GLY A 15 17.881 9.799 5.249 1.00 0.00 O ATOM 0 H GLY A 15 16.023 10.244 1.901 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.074 8.979 2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.813 10.562 2.835 1.00 0.00 H new ATOM 228 N LYS A 16 16.078 10.732 4.336 1.00 0.00 N ATOM 229 CA LYS A 16 15.439 10.888 5.624 1.00 0.00 C ATOM 230 C LYS A 16 14.298 9.895 5.743 1.00 0.00 C ATOM 231 O LYS A 16 13.802 9.381 4.726 1.00 0.00 O ATOM 232 CB LYS A 16 14.914 12.322 5.820 1.00 0.00 C ATOM 233 CG LYS A 16 13.694 12.670 4.989 1.00 0.00 C ATOM 234 CD LYS A 16 13.240 14.094 5.246 1.00 0.00 C ATOM 235 CE LYS A 16 11.893 14.352 4.606 1.00 0.00 C ATOM 236 NZ LYS A 16 11.405 15.727 4.850 1.00 0.00 N ATOM 0 H LYS A 16 15.540 11.075 3.541 1.00 0.00 H new ATOM 0 HA LYS A 16 16.178 10.696 6.402 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.672 12.465 6.873 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.713 13.023 5.579 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.924 12.545 3.931 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.883 11.980 5.223 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.178 14.273 6.319 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.976 14.793 4.849 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.966 14.181 3.532 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.167 13.638 4.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.379 15.765 4.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.609 15.998 5.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.884 16.385 4.203 1.00 0.00 H new ATOM 250 N GLU A 17 13.888 9.624 6.943 1.00 0.00 N ATOM 251 CA GLU A 17 12.774 8.754 7.183 1.00 0.00 C ATOM 252 C GLU A 17 11.563 9.602 7.499 1.00 0.00 C ATOM 253 O GLU A 17 11.676 10.599 8.229 1.00 0.00 O ATOM 254 CB GLU A 17 13.069 7.795 8.336 1.00 0.00 C ATOM 255 CG GLU A 17 11.956 6.795 8.585 1.00 0.00 C ATOM 256 CD GLU A 17 12.277 5.819 9.672 1.00 0.00 C ATOM 257 OE1 GLU A 17 12.003 6.113 10.855 1.00 0.00 O ATOM 258 OE2 GLU A 17 12.802 4.749 9.374 1.00 0.00 O ATOM 0 H GLU A 17 14.317 10.000 7.788 1.00 0.00 H new ATOM 0 HA GLU A 17 12.585 8.151 6.295 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.992 7.255 8.123 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.239 8.372 9.245 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.044 7.333 8.845 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.753 6.250 7.663 1.00 0.00 H new ATOM 265 N ALA A 18 10.438 9.245 6.947 1.00 0.00 N ATOM 266 CA ALA A 18 9.222 9.971 7.168 1.00 0.00 C ATOM 267 C ALA A 18 8.055 9.020 7.120 1.00 0.00 C ATOM 268 O ALA A 18 8.186 7.892 6.649 1.00 0.00 O ATOM 269 CB ALA A 18 9.062 11.057 6.110 1.00 0.00 C ATOM 0 H ALA A 18 10.339 8.439 6.329 1.00 0.00 H new ATOM 0 HA ALA A 18 9.257 10.445 8.149 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.135 11.603 6.286 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.905 11.746 6.165 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.031 10.600 5.121 1.00 0.00 H new ATOM 275 N GLU A 19 6.940 9.451 7.619 1.00 0.00 N ATOM 276 CA GLU A 19 5.741 8.669 7.555 1.00 0.00 C ATOM 277 C GLU A 19 4.991 9.105 6.339 1.00 0.00 C ATOM 278 O GLU A 19 4.418 10.194 6.306 1.00 0.00 O ATOM 279 CB GLU A 19 4.906 8.865 8.799 1.00 0.00 C ATOM 280 CG GLU A 19 5.576 8.370 10.050 1.00 0.00 C ATOM 281 CD GLU A 19 4.823 8.764 11.270 1.00 0.00 C ATOM 282 OE1 GLU A 19 3.913 8.027 11.688 1.00 0.00 O ATOM 283 OE2 GLU A 19 5.117 9.843 11.825 1.00 0.00 O ATOM 0 H GLU A 19 6.832 10.353 8.082 1.00 0.00 H new ATOM 0 HA GLU A 19 5.980 7.607 7.496 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.679 9.925 8.912 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.955 8.347 8.675 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.663 7.284 10.011 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.589 8.769 10.103 1.00 0.00 H new ATOM 290 N LEU A 20 5.019 8.300 5.338 1.00 0.00 N ATOM 291 CA LEU A 20 4.445 8.655 4.083 1.00 0.00 C ATOM 292 C LEU A 20 3.317 7.723 3.733 1.00 0.00 C ATOM 293 O LEU A 20 3.384 6.517 4.003 1.00 0.00 O ATOM 294 CB LEU A 20 5.519 8.642 2.987 1.00 0.00 C ATOM 295 CG LEU A 20 6.691 9.623 3.159 1.00 0.00 C ATOM 296 CD1 LEU A 20 7.667 9.498 2.009 1.00 0.00 C ATOM 297 CD2 LEU A 20 6.194 11.051 3.273 1.00 0.00 C ATOM 0 H LEU A 20 5.442 7.372 5.363 1.00 0.00 H new ATOM 0 HA LEU A 20 4.039 9.664 4.159 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.926 7.633 2.921 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.035 8.853 2.033 1.00 0.00 H new ATOM 0 HG LEU A 20 7.208 9.366 4.084 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.488 10.201 2.151 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.061 8.482 1.975 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.156 9.721 1.072 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.043 11.723 3.394 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.645 11.318 2.370 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.536 11.139 4.137 1.00 0.00 H new ATOM 309 N VAL A 21 2.264 8.282 3.214 1.00 0.00 N ATOM 310 CA VAL A 21 1.152 7.510 2.750 1.00 0.00 C ATOM 311 C VAL A 21 1.368 7.145 1.270 1.00 0.00 C ATOM 312 O VAL A 21 1.626 8.027 0.429 1.00 0.00 O ATOM 313 CB VAL A 21 -0.215 8.249 2.980 1.00 0.00 C ATOM 314 CG1 VAL A 21 -0.260 9.614 2.300 1.00 0.00 C ATOM 315 CG2 VAL A 21 -1.388 7.385 2.543 1.00 0.00 C ATOM 0 H VAL A 21 2.153 9.290 3.101 1.00 0.00 H new ATOM 0 HA VAL A 21 1.096 6.591 3.333 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.300 8.424 4.052 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.225 10.083 2.489 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.535 10.245 2.698 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.121 9.490 1.226 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.320 7.923 2.714 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.293 7.152 1.482 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.392 6.459 3.119 1.00 0.00 H new ATOM 325 N PRO A 22 1.351 5.850 0.944 1.00 0.00 N ATOM 326 CA PRO A 22 1.546 5.397 -0.420 1.00 0.00 C ATOM 327 C PRO A 22 0.328 5.700 -1.295 1.00 0.00 C ATOM 328 O PRO A 22 -0.819 5.619 -0.832 1.00 0.00 O ATOM 329 CB PRO A 22 1.746 3.885 -0.277 1.00 0.00 C ATOM 330 CG PRO A 22 1.048 3.523 0.991 1.00 0.00 C ATOM 331 CD PRO A 22 1.145 4.724 1.887 1.00 0.00 C ATOM 0 HA PRO A 22 2.385 5.897 -0.904 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.324 3.349 -1.127 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.805 3.629 -0.232 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.007 3.264 0.801 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.513 2.653 1.456 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.239 4.857 2.478 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.973 4.634 2.590 1.00 0.00 H new ATOM 339 N GLU A 23 0.582 6.060 -2.537 1.00 0.00 N ATOM 340 CA GLU A 23 -0.462 6.359 -3.503 1.00 0.00 C ATOM 341 C GLU A 23 -1.191 5.067 -3.860 1.00 0.00 C ATOM 342 O GLU A 23 -2.409 5.044 -4.060 1.00 0.00 O ATOM 343 CB GLU A 23 0.149 6.944 -4.778 1.00 0.00 C ATOM 344 CG GLU A 23 -0.891 7.370 -5.795 1.00 0.00 C ATOM 345 CD GLU A 23 -0.324 7.611 -7.161 1.00 0.00 C ATOM 346 OE1 GLU A 23 -0.280 6.663 -7.960 1.00 0.00 O ATOM 347 OE2 GLU A 23 0.019 8.756 -7.498 1.00 0.00 O ATOM 0 H GLU A 23 1.527 6.155 -2.910 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.152 7.082 -3.069 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.766 7.804 -4.517 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.809 6.204 -5.230 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.661 6.601 -5.860 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.378 8.281 -5.446 1.00 0.00 H new ATOM 354 N LYS A 24 -0.425 4.010 -3.937 1.00 0.00 N ATOM 355 CA LYS A 24 -0.910 2.700 -4.261 1.00 0.00 C ATOM 356 C LYS A 24 0.049 1.689 -3.666 1.00 0.00 C ATOM 357 O LYS A 24 1.218 2.033 -3.394 1.00 0.00 O ATOM 358 CB LYS A 24 -0.984 2.517 -5.779 1.00 0.00 C ATOM 359 CG LYS A 24 0.344 2.749 -6.481 1.00 0.00 C ATOM 360 CD LYS A 24 0.299 2.389 -7.950 1.00 0.00 C ATOM 361 CE LYS A 24 -0.685 3.243 -8.717 1.00 0.00 C ATOM 362 NZ LYS A 24 -0.697 2.893 -10.145 1.00 0.00 N ATOM 0 H LYS A 24 0.581 4.041 -3.771 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.912 2.562 -3.856 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.331 1.508 -5.999 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.726 3.205 -6.185 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.627 3.796 -6.376 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.118 2.159 -5.990 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.293 2.506 -8.382 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.027 1.339 -8.057 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.684 3.114 -8.300 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.425 4.295 -8.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.382 3.496 -10.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.251 3.040 -10.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.969 1.895 -10.256 1.00 0.00 H new ATOM 376 N VAL A 25 -0.423 0.483 -3.458 1.00 0.00 N ATOM 377 CA VAL A 25 0.377 -0.584 -2.879 1.00 0.00 C ATOM 378 C VAL A 25 0.235 -1.856 -3.712 1.00 0.00 C ATOM 379 O VAL A 25 -0.862 -2.174 -4.205 1.00 0.00 O ATOM 380 CB VAL A 25 -0.030 -0.882 -1.395 1.00 0.00 C ATOM 381 CG1 VAL A 25 0.315 0.286 -0.488 1.00 0.00 C ATOM 382 CG2 VAL A 25 -1.522 -1.200 -1.286 1.00 0.00 C ATOM 0 H VAL A 25 -1.378 0.207 -3.685 1.00 0.00 H new ATOM 0 HA VAL A 25 1.415 -0.252 -2.883 1.00 0.00 H new ATOM 0 HB VAL A 25 0.538 -1.755 -1.072 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.021 0.051 0.535 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.389 0.470 -0.524 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.217 1.176 -0.823 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.776 -1.403 -0.245 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.102 -0.349 -1.642 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.753 -2.076 -1.893 1.00 0.00 H new ATOM 392 N TRP A 26 1.316 -2.546 -3.910 1.00 0.00 N ATOM 393 CA TRP A 26 1.302 -3.796 -4.626 1.00 0.00 C ATOM 394 C TRP A 26 2.273 -4.756 -3.970 1.00 0.00 C ATOM 395 O TRP A 26 3.202 -4.326 -3.289 1.00 0.00 O ATOM 396 CB TRP A 26 1.586 -3.603 -6.144 1.00 0.00 C ATOM 397 CG TRP A 26 2.926 -3.007 -6.503 1.00 0.00 C ATOM 398 CD1 TRP A 26 4.015 -3.683 -6.957 1.00 0.00 C ATOM 399 CD2 TRP A 26 3.308 -1.623 -6.456 1.00 0.00 C ATOM 400 NE1 TRP A 26 5.046 -2.815 -7.197 1.00 0.00 N ATOM 401 CE2 TRP A 26 4.637 -1.543 -6.895 1.00 0.00 C ATOM 402 CE3 TRP A 26 2.654 -0.448 -6.083 1.00 0.00 C ATOM 403 CZ2 TRP A 26 5.320 -0.333 -6.975 1.00 0.00 C ATOM 404 CZ3 TRP A 26 3.338 0.742 -6.162 1.00 0.00 C ATOM 405 CH2 TRP A 26 4.649 0.796 -6.602 1.00 0.00 C ATOM 0 H TRP A 26 2.239 -2.262 -3.581 1.00 0.00 H new ATOM 0 HA TRP A 26 0.302 -4.226 -4.572 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.500 -4.573 -6.634 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.806 -2.966 -6.560 1.00 0.00 H new ATOM 0 HD1 TRP A 26 4.060 -4.752 -7.107 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.969 -3.074 -7.545 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.631 -0.473 -5.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.343 -0.289 -7.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.840 1.656 -5.874 1.00 0.00 H new ATOM 0 HH2 TRP A 26 5.152 1.751 -6.651 1.00 0.00 H new ATOM 416 N ALA A 27 2.045 -6.034 -4.117 1.00 0.00 N ATOM 417 CA ALA A 27 2.893 -7.018 -3.480 1.00 0.00 C ATOM 418 C ALA A 27 3.345 -8.070 -4.455 1.00 0.00 C ATOM 419 O ALA A 27 2.530 -8.712 -5.119 1.00 0.00 O ATOM 420 CB ALA A 27 2.182 -7.663 -2.302 1.00 0.00 C ATOM 0 H ALA A 27 1.281 -6.422 -4.671 1.00 0.00 H new ATOM 0 HA ALA A 27 3.777 -6.497 -3.112 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.839 -8.399 -1.839 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.922 -6.898 -1.571 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.274 -8.155 -2.650 1.00 0.00 H new ATOM 426 N LEU A 28 4.626 -8.236 -4.553 1.00 0.00 N ATOM 427 CA LEU A 28 5.213 -9.243 -5.392 1.00 0.00 C ATOM 428 C LEU A 28 5.349 -10.511 -4.586 1.00 0.00 C ATOM 429 O LEU A 28 6.288 -10.664 -3.788 1.00 0.00 O ATOM 430 CB LEU A 28 6.600 -8.824 -5.952 1.00 0.00 C ATOM 431 CG LEU A 28 6.664 -7.632 -6.938 1.00 0.00 C ATOM 432 CD1 LEU A 28 6.284 -6.318 -6.277 1.00 0.00 C ATOM 433 CD2 LEU A 28 8.050 -7.528 -7.550 1.00 0.00 C ATOM 0 H LEU A 28 5.307 -7.670 -4.047 1.00 0.00 H new ATOM 0 HA LEU A 28 4.561 -9.391 -6.253 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.244 -8.589 -5.104 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.033 -9.691 -6.450 1.00 0.00 H new ATOM 0 HG LEU A 28 5.934 -7.824 -7.724 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.344 -5.512 -7.008 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.266 -6.385 -5.893 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.969 -6.113 -5.454 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.080 -6.686 -8.241 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.786 -7.376 -6.760 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.280 -8.447 -8.088 1.00 0.00 H new ATOM 445 N ALA A 29 4.392 -11.375 -4.723 1.00 0.00 N ATOM 446 CA ALA A 29 4.394 -12.614 -4.009 1.00 0.00 C ATOM 447 C ALA A 29 4.206 -13.761 -4.980 1.00 0.00 C ATOM 448 O ALA A 29 3.130 -13.905 -5.570 1.00 0.00 O ATOM 449 CB ALA A 29 3.290 -12.618 -2.953 1.00 0.00 C ATOM 0 H ALA A 29 3.586 -11.241 -5.334 1.00 0.00 H new ATOM 0 HA ALA A 29 5.351 -12.734 -3.502 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.303 -13.567 -2.417 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.456 -11.802 -2.250 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.322 -12.488 -3.438 1.00 0.00 H new ATOM 455 N PRO A 30 5.262 -14.539 -5.244 1.00 0.00 N ATOM 456 CA PRO A 30 5.155 -15.710 -6.092 1.00 0.00 C ATOM 457 C PRO A 30 4.452 -16.845 -5.342 1.00 0.00 C ATOM 458 O PRO A 30 3.308 -17.181 -5.650 1.00 0.00 O ATOM 459 CB PRO A 30 6.605 -16.076 -6.434 1.00 0.00 C ATOM 460 CG PRO A 30 7.460 -14.992 -5.837 1.00 0.00 C ATOM 461 CD PRO A 30 6.636 -14.328 -4.774 1.00 0.00 C ATOM 0 HA PRO A 30 4.565 -15.529 -6.990 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.868 -17.051 -6.023 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.748 -16.136 -7.513 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.374 -15.409 -5.414 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.761 -14.273 -6.599 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.801 -14.778 -3.795 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.873 -13.268 -4.682 1.00 0.00 H new ATOM 469 N LYS A 31 5.123 -17.410 -4.340 1.00 0.00 N ATOM 470 CA LYS A 31 4.511 -18.406 -3.493 1.00 0.00 C ATOM 471 C LYS A 31 5.275 -18.524 -2.171 1.00 0.00 C ATOM 472 O LYS A 31 4.744 -18.191 -1.108 1.00 0.00 O ATOM 473 CB LYS A 31 4.405 -19.765 -4.207 1.00 0.00 C ATOM 474 CG LYS A 31 3.551 -20.768 -3.461 1.00 0.00 C ATOM 475 CD LYS A 31 3.349 -22.034 -4.257 1.00 0.00 C ATOM 476 CE LYS A 31 2.446 -23.007 -3.515 1.00 0.00 C ATOM 477 NZ LYS A 31 2.156 -24.208 -4.319 1.00 0.00 N ATOM 0 H LYS A 31 6.090 -17.188 -4.103 1.00 0.00 H new ATOM 0 HA LYS A 31 3.494 -18.084 -3.270 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.989 -19.613 -5.203 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.405 -20.177 -4.339 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.022 -21.009 -2.508 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.582 -20.323 -3.234 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.911 -21.793 -5.226 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.313 -22.503 -4.451 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.921 -23.302 -2.579 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.512 -22.509 -3.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.538 -24.846 -3.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.680 -23.929 -5.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.045 -24.697 -4.546 1.00 0.00 H new ATOM 491 N GLY A 32 6.519 -18.946 -2.249 1.00 0.00 N ATOM 492 CA GLY A 32 7.358 -19.091 -1.073 1.00 0.00 C ATOM 493 C GLY A 32 8.227 -17.871 -0.872 1.00 0.00 C ATOM 494 O GLY A 32 9.387 -17.833 -1.303 1.00 0.00 O ATOM 0 H GLY A 32 6.978 -19.198 -3.124 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.733 -19.245 -0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.986 -19.976 -1.177 1.00 0.00 H new ATOM 498 N ARG A 33 7.653 -16.871 -0.258 1.00 0.00 N ATOM 499 CA ARG A 33 8.293 -15.607 0.003 1.00 0.00 C ATOM 500 C ARG A 33 7.345 -14.869 0.927 1.00 0.00 C ATOM 501 O ARG A 33 6.151 -15.183 0.917 1.00 0.00 O ATOM 502 CB ARG A 33 8.409 -14.805 -1.325 1.00 0.00 C ATOM 503 CG ARG A 33 9.234 -13.518 -1.253 1.00 0.00 C ATOM 504 CD ARG A 33 10.730 -13.755 -1.488 1.00 0.00 C ATOM 505 NE ARG A 33 11.333 -14.741 -0.577 1.00 0.00 N ATOM 506 CZ ARG A 33 12.424 -15.458 -0.866 1.00 0.00 C ATOM 507 NH1 ARG A 33 13.109 -15.204 -1.963 1.00 0.00 N ATOM 508 NH2 ARG A 33 12.844 -16.396 -0.040 1.00 0.00 N ATOM 0 H ARG A 33 6.694 -16.914 0.087 1.00 0.00 H new ATOM 0 HA ARG A 33 9.289 -15.732 0.428 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.848 -15.454 -2.083 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.404 -14.552 -1.664 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.862 -12.812 -1.995 1.00 0.00 H new ATOM 0 HG3 ARG A 33 9.093 -13.056 -0.276 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.877 -14.088 -2.515 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.258 -12.807 -1.381 1.00 0.00 H new ATOM 0 HE ARG A 33 10.891 -14.886 0.331 1.00 0.00 H new ATOM 0 HH11 ARG A 33 12.807 -14.460 -2.592 1.00 0.00 H new ATOM 0 HH12 ARG A 33 13.941 -15.751 -2.183 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.336 -16.578 0.825 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.677 -16.939 -0.266 1.00 0.00 H new ATOM 522 N LYS A 34 7.844 -13.942 1.745 1.00 0.00 N ATOM 523 CA LYS A 34 6.953 -13.088 2.542 1.00 0.00 C ATOM 524 C LYS A 34 6.013 -12.339 1.616 1.00 0.00 C ATOM 525 O LYS A 34 4.807 -12.291 1.832 1.00 0.00 O ATOM 526 CB LYS A 34 7.736 -12.054 3.372 1.00 0.00 C ATOM 527 CG LYS A 34 8.362 -12.554 4.660 1.00 0.00 C ATOM 528 CD LYS A 34 7.292 -12.989 5.648 1.00 0.00 C ATOM 529 CE LYS A 34 7.860 -13.219 7.042 1.00 0.00 C ATOM 530 NZ LYS A 34 8.376 -11.977 7.657 1.00 0.00 N ATOM 0 H LYS A 34 8.840 -13.762 1.875 1.00 0.00 H new ATOM 0 HA LYS A 34 6.403 -13.736 3.224 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.527 -11.642 2.746 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.063 -11.232 3.616 1.00 0.00 H new ATOM 0 HG2 LYS A 34 9.027 -13.391 4.445 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.973 -11.767 5.102 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.512 -12.229 5.695 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.822 -13.906 5.293 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.085 -13.642 7.681 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.663 -13.954 6.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.689 -12.175 8.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.179 -11.622 7.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.623 -11.260 7.675 1.00 0.00 H new ATOM 544 N GLY A 35 6.581 -11.795 0.579 1.00 0.00 N ATOM 545 CA GLY A 35 5.840 -11.021 -0.348 1.00 0.00 C ATOM 546 C GLY A 35 6.369 -9.638 -0.324 1.00 0.00 C ATOM 547 O GLY A 35 6.267 -8.946 0.696 1.00 0.00 O ATOM 0 H GLY A 35 7.574 -11.881 0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.925 -11.443 -1.349 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.781 -11.028 -0.088 1.00 0.00 H new ATOM 551 N VAL A 36 6.974 -9.233 -1.400 1.00 0.00 N ATOM 552 CA VAL A 36 7.595 -7.944 -1.447 1.00 0.00 C ATOM 553 C VAL A 36 6.529 -6.906 -1.668 1.00 0.00 C ATOM 554 O VAL A 36 6.040 -6.724 -2.781 1.00 0.00 O ATOM 555 CB VAL A 36 8.662 -7.850 -2.568 1.00 0.00 C ATOM 556 CG1 VAL A 36 9.461 -6.558 -2.462 1.00 0.00 C ATOM 557 CG2 VAL A 36 9.579 -9.057 -2.546 1.00 0.00 C ATOM 0 H VAL A 36 7.051 -9.778 -2.259 1.00 0.00 H new ATOM 0 HA VAL A 36 8.109 -7.775 -0.501 1.00 0.00 H new ATOM 0 HB VAL A 36 8.139 -7.840 -3.524 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.201 -6.521 -3.261 1.00 0.00 H new ATOM 0 HG12 VAL A 36 8.788 -5.705 -2.551 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.967 -6.521 -1.497 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.318 -8.967 -3.342 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.087 -9.110 -1.583 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.992 -9.963 -2.697 1.00 0.00 H new ATOM 567 N LYS A 37 6.124 -6.297 -0.605 1.00 0.00 N ATOM 568 CA LYS A 37 5.156 -5.255 -0.656 1.00 0.00 C ATOM 569 C LYS A 37 5.869 -3.994 -1.021 1.00 0.00 C ATOM 570 O LYS A 37 6.878 -3.670 -0.417 1.00 0.00 O ATOM 571 CB LYS A 37 4.463 -5.105 0.700 1.00 0.00 C ATOM 572 CG LYS A 37 3.684 -6.335 1.143 1.00 0.00 C ATOM 573 CD LYS A 37 3.018 -6.104 2.490 1.00 0.00 C ATOM 574 CE LYS A 37 2.117 -7.268 2.879 1.00 0.00 C ATOM 575 NZ LYS A 37 2.856 -8.531 3.045 1.00 0.00 N ATOM 0 H LYS A 37 6.460 -6.511 0.334 1.00 0.00 H new ATOM 0 HA LYS A 37 4.388 -5.484 -1.395 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.214 -4.873 1.455 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.783 -4.255 0.655 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.928 -6.579 0.397 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.356 -7.191 1.208 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.782 -5.964 3.255 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.431 -5.186 2.453 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.603 -7.028 3.810 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.350 -7.399 2.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.183 -9.310 3.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.421 -8.718 2.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.487 -8.458 3.869 1.00 0.00 H new ATOM 589 N ILE A 38 5.406 -3.332 -2.026 1.00 0.00 N ATOM 590 CA ILE A 38 6.012 -2.115 -2.472 1.00 0.00 C ATOM 591 C ILE A 38 4.932 -1.061 -2.600 1.00 0.00 C ATOM 592 O ILE A 38 3.814 -1.348 -3.051 1.00 0.00 O ATOM 593 CB ILE A 38 6.762 -2.298 -3.841 1.00 0.00 C ATOM 594 CG1 ILE A 38 7.823 -3.409 -3.726 1.00 0.00 C ATOM 595 CG2 ILE A 38 7.424 -0.992 -4.273 1.00 0.00 C ATOM 596 CD1 ILE A 38 8.596 -3.680 -5.005 1.00 0.00 C ATOM 0 H ILE A 38 4.591 -3.618 -2.568 1.00 0.00 H new ATOM 0 HA ILE A 38 6.760 -1.807 -1.741 1.00 0.00 H new ATOM 0 HB ILE A 38 6.028 -2.583 -4.595 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.529 -3.139 -2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 38 7.333 -4.330 -3.411 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.937 -1.141 -5.223 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.664 -0.220 -4.389 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.144 -0.681 -3.516 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.320 -4.476 -4.831 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.904 -3.984 -5.791 1.00 0.00 H new ATOM 0 HD13 ILE A 38 9.119 -2.775 -5.313 1.00 0.00 H new ATOM 608 N GLY A 39 5.231 0.115 -2.150 1.00 0.00 N ATOM 609 CA GLY A 39 4.309 1.191 -2.251 1.00 0.00 C ATOM 610 C GLY A 39 4.939 2.344 -2.950 1.00 0.00 C ATOM 611 O GLY A 39 6.164 2.530 -2.872 1.00 0.00 O ATOM 0 H GLY A 39 6.118 0.352 -1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.421 0.868 -2.794 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.982 1.494 -1.256 1.00 0.00 H new ATOM 615 N LEU A 40 4.145 3.086 -3.663 1.00 0.00 N ATOM 616 CA LEU A 40 4.624 4.252 -4.361 1.00 0.00 C ATOM 617 C LEU A 40 4.330 5.475 -3.514 1.00 0.00 C ATOM 618 O LEU A 40 3.181 5.729 -3.158 1.00 0.00 O ATOM 619 CB LEU A 40 3.963 4.363 -5.738 1.00 0.00 C ATOM 620 CG LEU A 40 4.393 5.544 -6.603 1.00 0.00 C ATOM 621 CD1 LEU A 40 5.830 5.384 -7.061 1.00 0.00 C ATOM 622 CD2 LEU A 40 3.478 5.695 -7.785 1.00 0.00 C ATOM 0 H LEU A 40 3.148 2.905 -3.780 1.00 0.00 H new ATOM 0 HA LEU A 40 5.699 4.174 -4.522 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.165 3.444 -6.289 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.884 4.419 -5.596 1.00 0.00 H new ATOM 0 HG LEU A 40 4.327 6.448 -5.998 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.113 6.238 -7.676 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.485 5.330 -6.192 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.926 4.469 -7.645 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.801 6.542 -8.389 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.509 4.787 -8.387 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.459 5.865 -7.437 1.00 0.00 H new ATOM 634 N PHE A 41 5.352 6.194 -3.184 1.00 0.00 N ATOM 635 CA PHE A 41 5.275 7.332 -2.293 1.00 0.00 C ATOM 636 C PHE A 41 5.702 8.576 -3.006 1.00 0.00 C ATOM 637 O PHE A 41 6.250 8.506 -4.085 1.00 0.00 O ATOM 638 CB PHE A 41 6.242 7.140 -1.141 1.00 0.00 C ATOM 639 CG PHE A 41 5.990 5.950 -0.291 1.00 0.00 C ATOM 640 CD1 PHE A 41 5.065 6.002 0.718 1.00 0.00 C ATOM 641 CD2 PHE A 41 6.690 4.776 -0.499 1.00 0.00 C ATOM 642 CE1 PHE A 41 4.835 4.912 1.508 1.00 0.00 C ATOM 643 CE2 PHE A 41 6.463 3.682 0.290 1.00 0.00 C ATOM 644 CZ PHE A 41 5.534 3.751 1.295 1.00 0.00 C ATOM 0 H PHE A 41 6.294 6.011 -3.530 1.00 0.00 H new ATOM 0 HA PHE A 41 4.246 7.418 -1.943 1.00 0.00 H new ATOM 0 HB2 PHE A 41 7.252 7.070 -1.544 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.211 8.029 -0.511 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.512 6.914 0.890 1.00 0.00 H new ATOM 0 HD2 PHE A 41 7.422 4.722 -1.291 1.00 0.00 H new ATOM 0 HE1 PHE A 41 4.103 4.964 2.300 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.013 2.768 0.122 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.352 2.890 1.921 1.00 0.00 H new ATOM 654 N LYS A 42 5.481 9.702 -2.386 1.00 0.00 N ATOM 655 CA LYS A 42 5.947 10.957 -2.900 1.00 0.00 C ATOM 656 C LYS A 42 7.024 11.482 -1.976 1.00 0.00 C ATOM 657 O LYS A 42 6.809 11.595 -0.765 1.00 0.00 O ATOM 658 CB LYS A 42 4.802 11.968 -3.030 1.00 0.00 C ATOM 659 CG LYS A 42 5.239 13.352 -3.511 1.00 0.00 C ATOM 660 CD LYS A 42 4.055 14.296 -3.667 1.00 0.00 C ATOM 661 CE LYS A 42 4.502 15.703 -4.057 1.00 0.00 C ATOM 662 NZ LYS A 42 5.247 16.391 -2.978 1.00 0.00 N ATOM 0 H LYS A 42 4.970 9.774 -1.506 1.00 0.00 H new ATOM 0 HA LYS A 42 6.354 10.808 -3.900 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.060 11.572 -3.724 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.311 12.070 -2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.950 13.775 -2.802 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.757 13.258 -4.465 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.376 13.906 -4.426 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.497 14.338 -2.732 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.130 15.646 -4.946 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.627 16.296 -4.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.392 17.388 -3.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.703 16.339 -2.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.170 15.930 -2.845 1.00 0.00 H new ATOM 676 N ASP A 43 8.170 11.749 -2.534 1.00 0.00 N ATOM 677 CA ASP A 43 9.297 12.279 -1.795 1.00 0.00 C ATOM 678 C ASP A 43 9.072 13.768 -1.559 1.00 0.00 C ATOM 679 O ASP A 43 8.873 14.529 -2.515 1.00 0.00 O ATOM 680 CB ASP A 43 10.596 12.052 -2.582 1.00 0.00 C ATOM 681 CG ASP A 43 11.820 12.617 -1.905 1.00 0.00 C ATOM 682 OD1 ASP A 43 12.110 13.802 -2.107 1.00 0.00 O ATOM 683 OD2 ASP A 43 12.540 11.879 -1.219 1.00 0.00 O ATOM 0 H ASP A 43 8.358 11.606 -3.526 1.00 0.00 H new ATOM 0 HA ASP A 43 9.385 11.768 -0.836 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.737 10.982 -2.734 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.496 12.503 -3.569 1.00 0.00 H new ATOM 688 N PRO A 44 9.077 14.207 -0.299 1.00 0.00 N ATOM 689 CA PRO A 44 8.806 15.601 0.055 1.00 0.00 C ATOM 690 C PRO A 44 9.999 16.539 -0.163 1.00 0.00 C ATOM 691 O PRO A 44 9.903 17.745 0.078 1.00 0.00 O ATOM 692 CB PRO A 44 8.467 15.521 1.536 1.00 0.00 C ATOM 693 CG PRO A 44 9.237 14.348 2.035 1.00 0.00 C ATOM 694 CD PRO A 44 9.310 13.370 0.896 1.00 0.00 C ATOM 0 HA PRO A 44 8.018 16.019 -0.572 1.00 0.00 H new ATOM 0 HB2 PRO A 44 8.753 16.434 2.058 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.396 15.387 1.691 1.00 0.00 H new ATOM 0 HG2 PRO A 44 10.235 14.647 2.354 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.746 13.901 2.899 1.00 0.00 H new ATOM 0 HD2 PRO A 44 10.280 12.875 0.855 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.556 12.588 0.991 1.00 0.00 H new ATOM 702 N GLU A 45 11.109 16.007 -0.588 1.00 0.00 N ATOM 703 CA GLU A 45 12.269 16.826 -0.816 1.00 0.00 C ATOM 704 C GLU A 45 12.377 17.185 -2.297 1.00 0.00 C ATOM 705 O GLU A 45 12.411 18.363 -2.670 1.00 0.00 O ATOM 706 CB GLU A 45 13.543 16.122 -0.339 1.00 0.00 C ATOM 707 CG GLU A 45 13.539 15.722 1.132 1.00 0.00 C ATOM 708 CD GLU A 45 13.339 16.887 2.070 1.00 0.00 C ATOM 709 OE1 GLU A 45 14.258 17.708 2.240 1.00 0.00 O ATOM 710 OE2 GLU A 45 12.267 16.994 2.681 1.00 0.00 O ATOM 0 H GLU A 45 11.237 15.014 -0.784 1.00 0.00 H new ATOM 0 HA GLU A 45 12.158 17.744 -0.239 1.00 0.00 H new ATOM 0 HB2 GLU A 45 13.696 15.228 -0.944 1.00 0.00 H new ATOM 0 HB3 GLU A 45 14.394 16.779 -0.520 1.00 0.00 H new ATOM 0 HG2 GLU A 45 12.749 14.990 1.300 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.483 15.232 1.370 1.00 0.00 H new ATOM 717 N THR A 46 12.366 16.174 -3.124 1.00 0.00 N ATOM 718 CA THR A 46 12.536 16.324 -4.556 1.00 0.00 C ATOM 719 C THR A 46 11.196 16.409 -5.308 1.00 0.00 C ATOM 720 O THR A 46 11.143 16.844 -6.471 1.00 0.00 O ATOM 721 CB THR A 46 13.418 15.188 -5.121 1.00 0.00 C ATOM 722 OG1 THR A 46 12.984 13.912 -4.599 1.00 0.00 O ATOM 723 CG2 THR A 46 14.880 15.412 -4.760 1.00 0.00 C ATOM 0 H THR A 46 12.237 15.208 -2.824 1.00 0.00 H new ATOM 0 HA THR A 46 13.043 17.275 -4.718 1.00 0.00 H new ATOM 0 HB THR A 46 13.318 15.189 -6.206 1.00 0.00 H new ATOM 0 HG1 THR A 46 13.056 13.917 -3.622 1.00 0.00 H new ATOM 0 HG21 THR A 46 15.484 14.601 -5.167 1.00 0.00 H new ATOM 0 HG22 THR A 46 15.217 16.361 -5.178 1.00 0.00 H new ATOM 0 HG23 THR A 46 14.988 15.435 -3.676 1.00 0.00 H new ATOM 731 N GLY A 47 10.123 15.987 -4.655 1.00 0.00 N ATOM 732 CA GLY A 47 8.805 16.090 -5.239 1.00 0.00 C ATOM 733 C GLY A 47 8.499 15.018 -6.254 1.00 0.00 C ATOM 734 O GLY A 47 7.588 15.167 -7.063 1.00 0.00 O ATOM 0 H GLY A 47 10.145 15.572 -3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 47 8.062 16.045 -4.443 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.705 17.066 -5.715 1.00 0.00 H new ATOM 738 N LYS A 48 9.237 13.948 -6.221 1.00 0.00 N ATOM 739 CA LYS A 48 9.018 12.865 -7.154 1.00 0.00 C ATOM 740 C LYS A 48 8.365 11.694 -6.455 1.00 0.00 C ATOM 741 O LYS A 48 8.351 11.629 -5.228 1.00 0.00 O ATOM 742 CB LYS A 48 10.328 12.419 -7.812 1.00 0.00 C ATOM 743 CG LYS A 48 11.403 11.932 -6.840 1.00 0.00 C ATOM 744 CD LYS A 48 12.621 11.385 -7.576 1.00 0.00 C ATOM 745 CE LYS A 48 12.294 10.101 -8.340 1.00 0.00 C ATOM 746 NZ LYS A 48 13.448 9.611 -9.126 1.00 0.00 N ATOM 0 H LYS A 48 9.999 13.795 -5.560 1.00 0.00 H new ATOM 0 HA LYS A 48 8.354 13.231 -7.937 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.109 11.619 -8.519 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.730 13.252 -8.388 1.00 0.00 H new ATOM 0 HG2 LYS A 48 11.708 12.754 -6.192 1.00 0.00 H new ATOM 0 HG3 LYS A 48 10.988 11.156 -6.197 1.00 0.00 H new ATOM 0 HD2 LYS A 48 12.993 12.137 -8.272 1.00 0.00 H new ATOM 0 HD3 LYS A 48 13.420 11.189 -6.861 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.982 9.330 -7.635 1.00 0.00 H new ATOM 0 HE3 LYS A 48 11.452 10.282 -9.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 13.182 8.740 -9.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 13.730 10.335 -9.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 14.244 9.413 -8.487 1.00 0.00 H new ATOM 760 N TYR A 49 7.818 10.796 -7.219 1.00 0.00 N ATOM 761 CA TYR A 49 7.233 9.600 -6.681 1.00 0.00 C ATOM 762 C TYR A 49 8.236 8.480 -6.708 1.00 0.00 C ATOM 763 O TYR A 49 8.905 8.264 -7.722 1.00 0.00 O ATOM 764 CB TYR A 49 5.949 9.207 -7.418 1.00 0.00 C ATOM 765 CG TYR A 49 4.745 10.036 -7.035 1.00 0.00 C ATOM 766 CD1 TYR A 49 4.490 11.263 -7.624 1.00 0.00 C ATOM 767 CD2 TYR A 49 3.863 9.578 -6.067 1.00 0.00 C ATOM 768 CE1 TYR A 49 3.389 12.011 -7.255 1.00 0.00 C ATOM 769 CE2 TYR A 49 2.763 10.315 -5.697 1.00 0.00 C ATOM 770 CZ TYR A 49 2.531 11.529 -6.291 1.00 0.00 C ATOM 771 OH TYR A 49 1.435 12.269 -5.915 1.00 0.00 O ATOM 0 H TYR A 49 7.764 10.870 -8.235 1.00 0.00 H new ATOM 0 HA TYR A 49 6.953 9.800 -5.647 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.115 9.299 -8.491 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.734 8.157 -7.218 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.161 11.640 -8.382 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.044 8.624 -5.595 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.202 12.968 -7.719 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.086 9.940 -4.943 1.00 0.00 H new ATOM 0 HH TYR A 49 0.934 11.785 -5.226 1.00 0.00 H new ATOM 781 N PHE A 50 8.366 7.789 -5.607 1.00 0.00 N ATOM 782 CA PHE A 50 9.313 6.714 -5.523 1.00 0.00 C ATOM 783 C PHE A 50 8.649 5.485 -4.960 1.00 0.00 C ATOM 784 O PHE A 50 7.805 5.582 -4.074 1.00 0.00 O ATOM 785 CB PHE A 50 10.531 7.099 -4.657 1.00 0.00 C ATOM 786 CG PHE A 50 10.258 7.246 -3.169 1.00 0.00 C ATOM 787 CD1 PHE A 50 9.708 8.408 -2.652 1.00 0.00 C ATOM 788 CD2 PHE A 50 10.574 6.213 -2.291 1.00 0.00 C ATOM 789 CE1 PHE A 50 9.475 8.537 -1.295 1.00 0.00 C ATOM 790 CE2 PHE A 50 10.345 6.340 -0.937 1.00 0.00 C ATOM 791 CZ PHE A 50 9.796 7.500 -0.438 1.00 0.00 C ATOM 0 H PHE A 50 7.827 7.953 -4.757 1.00 0.00 H new ATOM 0 HA PHE A 50 9.671 6.504 -6.531 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.305 6.343 -4.793 1.00 0.00 H new ATOM 0 HB3 PHE A 50 10.936 8.040 -5.029 1.00 0.00 H new ATOM 0 HD1 PHE A 50 9.458 9.222 -3.316 1.00 0.00 H new ATOM 0 HD2 PHE A 50 11.004 5.300 -2.675 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.043 9.447 -0.905 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.596 5.530 -0.268 1.00 0.00 H new ATOM 0 HZ PHE A 50 9.616 7.600 0.622 1.00 0.00 H new ATOM 801 N ARG A 51 8.976 4.354 -5.483 1.00 0.00 N ATOM 802 CA ARG A 51 8.478 3.137 -4.955 1.00 0.00 C ATOM 803 C ARG A 51 9.507 2.527 -4.001 1.00 0.00 C ATOM 804 O ARG A 51 10.704 2.486 -4.305 1.00 0.00 O ATOM 805 CB ARG A 51 8.098 2.174 -6.074 1.00 0.00 C ATOM 806 CG ARG A 51 9.216 1.794 -7.024 1.00 0.00 C ATOM 807 CD ARG A 51 8.750 0.737 -8.001 1.00 0.00 C ATOM 808 NE ARG A 51 9.814 0.304 -8.905 1.00 0.00 N ATOM 809 CZ ARG A 51 10.301 -0.943 -8.978 1.00 0.00 C ATOM 810 NH1 ARG A 51 9.832 -1.899 -8.181 1.00 0.00 N ATOM 811 NH2 ARG A 51 11.239 -1.228 -9.863 1.00 0.00 N ATOM 0 H ARG A 51 9.595 4.249 -6.287 1.00 0.00 H new ATOM 0 HA ARG A 51 7.569 3.338 -4.388 1.00 0.00 H new ATOM 0 HB2 ARG A 51 7.702 1.263 -5.625 1.00 0.00 H new ATOM 0 HB3 ARG A 51 7.290 2.621 -6.654 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.553 2.676 -7.568 1.00 0.00 H new ATOM 0 HG3 ARG A 51 10.070 1.422 -6.458 1.00 0.00 H new ATOM 0 HD2 ARG A 51 8.374 -0.124 -7.448 1.00 0.00 H new ATOM 0 HD3 ARG A 51 7.918 1.129 -8.586 1.00 0.00 H new ATOM 0 HE ARG A 51 10.217 1.004 -9.528 1.00 0.00 H new ATOM 0 HH11 ARG A 51 9.096 -1.686 -7.508 1.00 0.00 H new ATOM 0 HH12 ARG A 51 10.208 -2.845 -8.243 1.00 0.00 H new ATOM 0 HH21 ARG A 51 11.589 -0.501 -10.487 1.00 0.00 H new ATOM 0 HH22 ARG A 51 11.613 -2.175 -9.923 1.00 0.00 H new ATOM 825 N HIS A 52 9.056 2.093 -2.857 1.00 0.00 N ATOM 826 CA HIS A 52 9.933 1.515 -1.854 1.00 0.00 C ATOM 827 C HIS A 52 9.235 0.318 -1.243 1.00 0.00 C ATOM 828 O HIS A 52 7.999 0.288 -1.196 1.00 0.00 O ATOM 829 CB HIS A 52 10.232 2.564 -0.756 1.00 0.00 C ATOM 830 CG HIS A 52 11.298 2.179 0.250 1.00 0.00 C ATOM 831 ND1 HIS A 52 11.060 1.395 1.362 1.00 0.00 N ATOM 832 CD2 HIS A 52 12.602 2.523 0.324 1.00 0.00 C ATOM 833 CE1 HIS A 52 12.156 1.284 2.068 1.00 0.00 C ATOM 834 NE2 HIS A 52 13.108 1.953 1.464 1.00 0.00 N ATOM 0 H HIS A 52 8.073 2.126 -2.585 1.00 0.00 H new ATOM 0 HA HIS A 52 10.874 1.207 -2.310 1.00 0.00 H new ATOM 0 HB2 HIS A 52 10.534 3.493 -1.240 1.00 0.00 H new ATOM 0 HB3 HIS A 52 9.308 2.771 -0.217 1.00 0.00 H new ATOM 0 HD1 HIS A 52 10.165 0.967 1.597 1.00 0.00 H new ATOM 0 HD2 HIS A 52 13.145 3.133 -0.383 1.00 0.00 H new ATOM 0 HE1 HIS A 52 12.259 0.734 2.992 1.00 0.00 H new ATOM 843 N LYS A 53 10.008 -0.659 -0.806 1.00 0.00 N ATOM 844 CA LYS A 53 9.476 -1.842 -0.148 1.00 0.00 C ATOM 845 C LYS A 53 8.833 -1.444 1.185 1.00 0.00 C ATOM 846 O LYS A 53 9.321 -0.539 1.882 1.00 0.00 O ATOM 847 CB LYS A 53 10.608 -2.869 0.090 1.00 0.00 C ATOM 848 CG LYS A 53 10.161 -4.184 0.736 1.00 0.00 C ATOM 849 CD LYS A 53 11.348 -5.087 1.036 1.00 0.00 C ATOM 850 CE LYS A 53 10.914 -6.405 1.669 1.00 0.00 C ATOM 851 NZ LYS A 53 12.080 -7.249 2.047 1.00 0.00 N ATOM 0 H LYS A 53 11.024 -0.656 -0.897 1.00 0.00 H new ATOM 0 HA LYS A 53 8.719 -2.299 -0.786 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.082 -3.093 -0.866 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.368 -2.410 0.723 1.00 0.00 H new ATOM 0 HG2 LYS A 53 9.621 -3.973 1.659 1.00 0.00 H new ATOM 0 HG3 LYS A 53 9.468 -4.700 0.072 1.00 0.00 H new ATOM 0 HD2 LYS A 53 11.893 -5.289 0.114 1.00 0.00 H new ATOM 0 HD3 LYS A 53 12.036 -4.572 1.706 1.00 0.00 H new ATOM 0 HE2 LYS A 53 10.311 -6.202 2.554 1.00 0.00 H new ATOM 0 HE3 LYS A 53 10.281 -6.952 0.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 11.743 -8.136 2.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 12.642 -7.465 1.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.671 -6.737 2.733 1.00 0.00 H new ATOM 865 N LEU A 54 7.752 -2.065 1.498 1.00 0.00 N ATOM 866 CA LEU A 54 7.048 -1.831 2.721 1.00 0.00 C ATOM 867 C LEU A 54 7.375 -2.985 3.659 1.00 0.00 C ATOM 868 O LEU A 54 7.996 -3.970 3.232 1.00 0.00 O ATOM 869 CB LEU A 54 5.535 -1.844 2.470 1.00 0.00 C ATOM 870 CG LEU A 54 5.018 -1.064 1.271 1.00 0.00 C ATOM 871 CD1 LEU A 54 3.535 -1.289 1.107 1.00 0.00 C ATOM 872 CD2 LEU A 54 5.290 0.397 1.442 1.00 0.00 C ATOM 0 H LEU A 54 7.317 -2.768 0.901 1.00 0.00 H new ATOM 0 HA LEU A 54 7.338 -0.867 3.138 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.221 -2.882 2.358 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.042 -1.457 3.362 1.00 0.00 H new ATOM 0 HG LEU A 54 5.536 -1.417 0.379 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.175 -0.726 0.246 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.343 -2.351 0.953 1.00 0.00 H new ATOM 0 HD13 LEU A 54 3.015 -0.953 2.004 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.914 0.941 0.576 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.791 0.757 2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.364 0.559 1.534 1.00 0.00 H new ATOM 884 N PRO A 55 6.987 -2.902 4.930 1.00 0.00 N ATOM 885 CA PRO A 55 7.145 -4.003 5.854 1.00 0.00 C ATOM 886 C PRO A 55 6.224 -5.145 5.421 1.00 0.00 C ATOM 887 O PRO A 55 5.100 -4.903 4.970 1.00 0.00 O ATOM 888 CB PRO A 55 6.676 -3.403 7.201 1.00 0.00 C ATOM 889 CG PRO A 55 6.741 -1.930 6.990 1.00 0.00 C ATOM 890 CD PRO A 55 6.350 -1.752 5.569 1.00 0.00 C ATOM 0 HA PRO A 55 8.157 -4.405 5.905 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.665 -3.725 7.449 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.321 -3.716 8.022 1.00 0.00 H new ATOM 0 HG2 PRO A 55 6.063 -1.401 7.660 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.742 -1.544 7.180 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.268 -1.762 5.440 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.711 -0.808 5.162 1.00 0.00 H new ATOM 898 N ASP A 56 6.675 -6.371 5.543 1.00 0.00 N ATOM 899 CA ASP A 56 5.867 -7.513 5.155 1.00 0.00 C ATOM 900 C ASP A 56 4.694 -7.675 6.115 1.00 0.00 C ATOM 901 O ASP A 56 3.658 -8.248 5.765 1.00 0.00 O ATOM 902 CB ASP A 56 6.707 -8.786 5.118 1.00 0.00 C ATOM 903 CG ASP A 56 7.252 -9.182 6.466 1.00 0.00 C ATOM 904 OD1 ASP A 56 8.301 -8.642 6.871 1.00 0.00 O ATOM 905 OD2 ASP A 56 6.649 -10.033 7.140 1.00 0.00 O ATOM 0 H ASP A 56 7.598 -6.608 5.908 1.00 0.00 H new ATOM 0 HA ASP A 56 5.479 -7.336 4.152 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.100 -9.602 4.726 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.537 -8.645 4.426 1.00 0.00 H new ATOM 910 N ASP A 57 4.855 -7.115 7.298 1.00 0.00 N ATOM 911 CA ASP A 57 3.838 -7.141 8.338 1.00 0.00 C ATOM 912 C ASP A 57 2.854 -5.968 8.173 1.00 0.00 C ATOM 913 O ASP A 57 1.875 -5.840 8.903 1.00 0.00 O ATOM 914 CB ASP A 57 4.524 -7.117 9.717 1.00 0.00 C ATOM 915 CG ASP A 57 3.572 -7.122 10.890 1.00 0.00 C ATOM 916 OD1 ASP A 57 2.868 -8.132 11.103 1.00 0.00 O ATOM 917 OD2 ASP A 57 3.510 -6.114 11.632 1.00 0.00 O ATOM 0 H ASP A 57 5.706 -6.622 7.570 1.00 0.00 H new ATOM 0 HA ASP A 57 3.255 -8.058 8.254 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.183 -7.982 9.796 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.154 -6.230 9.780 1.00 0.00 H new ATOM 922 N TYR A 58 3.093 -5.139 7.183 1.00 0.00 N ATOM 923 CA TYR A 58 2.239 -4.008 6.921 1.00 0.00 C ATOM 924 C TYR A 58 1.014 -4.478 6.129 1.00 0.00 C ATOM 925 O TYR A 58 1.162 -5.092 5.064 1.00 0.00 O ATOM 926 CB TYR A 58 3.034 -2.951 6.147 1.00 0.00 C ATOM 927 CG TYR A 58 2.281 -1.704 5.741 1.00 0.00 C ATOM 928 CD1 TYR A 58 1.978 -0.710 6.661 1.00 0.00 C ATOM 929 CD2 TYR A 58 1.899 -1.516 4.430 1.00 0.00 C ATOM 930 CE1 TYR A 58 1.305 0.438 6.273 1.00 0.00 C ATOM 931 CE2 TYR A 58 1.233 -0.378 4.032 1.00 0.00 C ATOM 932 CZ TYR A 58 0.940 0.595 4.951 1.00 0.00 C ATOM 933 OH TYR A 58 0.271 1.725 4.542 1.00 0.00 O ATOM 0 H TYR A 58 3.880 -5.230 6.541 1.00 0.00 H new ATOM 0 HA TYR A 58 1.893 -3.562 7.853 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.887 -2.651 6.756 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.434 -3.417 5.246 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.271 -0.833 7.693 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.127 -2.278 3.699 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.068 1.203 6.998 1.00 0.00 H new ATOM 0 HE2 TYR A 58 0.943 -0.253 2.999 1.00 0.00 H new ATOM 0 HH TYR A 58 0.507 2.475 5.127 1.00 0.00 H new ATOM 943 N PRO A 59 -0.201 -4.236 6.635 1.00 0.00 N ATOM 944 CA PRO A 59 -1.405 -4.648 5.959 1.00 0.00 C ATOM 945 C PRO A 59 -1.715 -3.691 4.833 1.00 0.00 C ATOM 946 O PRO A 59 -2.001 -2.519 5.067 1.00 0.00 O ATOM 947 CB PRO A 59 -2.499 -4.583 7.040 1.00 0.00 C ATOM 948 CG PRO A 59 -1.829 -4.075 8.282 1.00 0.00 C ATOM 949 CD PRO A 59 -0.507 -3.500 7.864 1.00 0.00 C ATOM 0 HA PRO A 59 -1.322 -5.642 5.519 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -3.309 -3.920 6.735 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.939 -5.566 7.209 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -2.443 -3.317 8.769 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.688 -4.881 9.002 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -0.572 -2.427 7.686 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.258 -3.651 8.626 1.00 0.00 H new ATOM 957 N ILE A 60 -1.597 -4.165 3.633 1.00 0.00 N ATOM 958 CA ILE A 60 -1.842 -3.357 2.470 1.00 0.00 C ATOM 959 C ILE A 60 -3.284 -3.478 2.007 1.00 0.00 C ATOM 960 O ILE A 60 -3.648 -4.487 1.401 1.00 0.00 O ATOM 961 CB ILE A 60 -0.830 -3.639 1.324 1.00 0.00 C ATOM 962 CG1 ILE A 60 -0.740 -5.130 0.980 1.00 0.00 C ATOM 963 CG2 ILE A 60 0.532 -3.124 1.720 1.00 0.00 C ATOM 964 CD1 ILE A 60 0.157 -5.419 -0.202 1.00 0.00 C ATOM 965 OXT ILE A 60 -4.080 -2.557 2.289 1.00 0.00 O ATOM 0 H ILE A 60 -1.327 -5.127 3.426 1.00 0.00 H new ATOM 0 HA ILE A 60 -1.681 -2.320 2.763 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.187 -3.122 0.433 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -0.371 -5.674 1.849 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.740 -5.508 0.769 1.00 0.00 H new ATOM 0 HG21 ILE A 60 1.243 -3.321 0.918 1.00 0.00 H new ATOM 0 HG22 ILE A 60 0.477 -2.050 1.900 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.862 -3.628 2.628 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.175 -6.492 -0.391 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.224 -4.902 -1.083 1.00 0.00 H new ATOM 0 HD13 ILE A 60 1.167 -5.071 0.014 1.00 0.00 H new