USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=14 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 Set 1.1: A 46 THR OG1 : rot -70:sc= 0.663 USER MOD Set 1.2: A 48 LYS NZ :NH3+ -134:sc= 2.42 (180deg=0.568) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -122:sc= 1.07 (180deg=-0.416) USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= 1.24 (180deg=0.874) USER MOD Single : A 12 THR OG1 : rot 170:sc= -0.719 USER MOD Single : A 16 LYS NZ :NH3+ 169:sc= 1.23 (180deg=1.22) USER MOD Single : A 24 LYS NZ :NH3+ -166:sc= -0.0611 (180deg=-0.281) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -170:sc=-4.12e-05 (180deg=-0.139) USER MOD Single : A 37 LYS NZ :NH3+ 177:sc= 1.49 (180deg=1.41) USER MOD Single : A 42 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00766) USER MOD Single : A 49 TYR OH : rot -143:sc= 1.26 USER MOD Single : A 52 HIS : no HE2:sc= 0.977 K(o=0.98,f=-3.1!) USER MOD Single : A 53 LYS NZ :NH3+ -156:sc= 1.24 (180deg=0.292) USER MOD Single : A 58 TYR OH : rot 26:sc= -1.24 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 6 -2.872 4.577 6.129 1.00 0.00 N ATOM 72 CA LYS A 6 -1.813 3.721 6.584 1.00 0.00 C ATOM 73 C LYS A 6 -0.459 4.333 6.259 1.00 0.00 C ATOM 74 O LYS A 6 0.163 3.997 5.256 1.00 0.00 O ATOM 75 CB LYS A 6 -1.924 2.296 6.017 1.00 0.00 C ATOM 76 CG LYS A 6 -3.007 1.427 6.637 1.00 0.00 C ATOM 77 CD LYS A 6 -2.732 1.189 8.112 1.00 0.00 C ATOM 78 CE LYS A 6 -3.746 0.250 8.730 1.00 0.00 C ATOM 79 NZ LYS A 6 -3.558 0.137 10.187 1.00 0.00 N ATOM 0 HA LYS A 6 -1.910 3.635 7.666 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.107 2.364 4.945 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.964 1.797 6.146 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.978 1.908 6.517 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.057 0.472 6.113 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.732 0.773 8.233 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.748 2.141 8.643 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.753 0.610 8.519 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.657 -0.736 8.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.268 -0.513 10.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.605 -0.229 10.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.667 1.074 10.625 1.00 0.00 H new ATOM 93 N PRO A 7 -0.018 5.309 7.054 1.00 0.00 N ATOM 94 CA PRO A 7 1.258 5.912 6.858 1.00 0.00 C ATOM 95 C PRO A 7 2.345 5.089 7.519 1.00 0.00 C ATOM 96 O PRO A 7 2.274 4.780 8.721 1.00 0.00 O ATOM 97 CB PRO A 7 1.121 7.296 7.500 1.00 0.00 C ATOM 98 CG PRO A 7 -0.047 7.214 8.430 1.00 0.00 C ATOM 99 CD PRO A 7 -0.732 5.896 8.199 1.00 0.00 C ATOM 0 HA PRO A 7 1.541 5.978 5.808 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.029 7.566 8.039 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.961 8.062 6.741 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.284 7.295 9.465 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.736 8.039 8.250 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.668 5.255 9.078 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.791 6.031 7.980 1.00 0.00 H new ATOM 107 N VAL A 8 3.311 4.704 6.746 1.00 0.00 N ATOM 108 CA VAL A 8 4.404 3.908 7.231 1.00 0.00 C ATOM 109 C VAL A 8 5.619 4.813 7.358 1.00 0.00 C ATOM 110 O VAL A 8 5.731 5.803 6.618 1.00 0.00 O ATOM 111 CB VAL A 8 4.692 2.695 6.273 1.00 0.00 C ATOM 112 CG1 VAL A 8 5.103 3.148 4.881 1.00 0.00 C ATOM 113 CG2 VAL A 8 5.722 1.736 6.860 1.00 0.00 C ATOM 0 H VAL A 8 3.368 4.932 5.754 1.00 0.00 H new ATOM 0 HA VAL A 8 4.155 3.483 8.203 1.00 0.00 H new ATOM 0 HB VAL A 8 3.752 2.152 6.176 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.291 2.276 4.255 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.303 3.744 4.441 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.009 3.750 4.947 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.891 0.913 6.165 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.659 2.267 7.028 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.354 1.342 7.807 1.00 0.00 H new ATOM 123 N LYS A 9 6.480 4.540 8.305 1.00 0.00 N ATOM 124 CA LYS A 9 7.652 5.330 8.461 1.00 0.00 C ATOM 125 C LYS A 9 8.663 4.836 7.446 1.00 0.00 C ATOM 126 O LYS A 9 9.169 3.713 7.544 1.00 0.00 O ATOM 127 CB LYS A 9 8.178 5.222 9.879 1.00 0.00 C ATOM 128 CG LYS A 9 9.191 6.275 10.216 1.00 0.00 C ATOM 129 CD LYS A 9 9.660 6.161 11.646 1.00 0.00 C ATOM 130 CE LYS A 9 10.536 7.335 12.006 1.00 0.00 C ATOM 131 NZ LYS A 9 9.773 8.600 12.035 1.00 0.00 N ATOM 0 H LYS A 9 6.383 3.776 8.974 1.00 0.00 H new ATOM 0 HA LYS A 9 7.442 6.386 8.289 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.343 5.294 10.576 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.626 4.238 10.019 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.045 6.186 9.545 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.758 7.262 10.053 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.801 6.121 12.315 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.213 5.231 11.781 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.992 7.163 12.981 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.349 7.417 11.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.195 9.275 11.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.786 8.416 11.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.800 9.000 12.995 1.00 0.00 H new ATOM 145 N VAL A 10 8.907 5.637 6.465 1.00 0.00 N ATOM 146 CA VAL A 10 9.705 5.253 5.350 1.00 0.00 C ATOM 147 C VAL A 10 10.809 6.277 5.102 1.00 0.00 C ATOM 148 O VAL A 10 10.696 7.452 5.485 1.00 0.00 O ATOM 149 CB VAL A 10 8.789 5.078 4.085 1.00 0.00 C ATOM 150 CG1 VAL A 10 8.089 6.368 3.721 1.00 0.00 C ATOM 151 CG2 VAL A 10 9.540 4.522 2.891 1.00 0.00 C ATOM 0 H VAL A 10 8.552 6.592 6.414 1.00 0.00 H new ATOM 0 HA VAL A 10 10.188 4.299 5.562 1.00 0.00 H new ATOM 0 HB VAL A 10 8.032 4.343 4.360 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.465 6.208 2.842 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.465 6.691 4.555 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.831 7.136 3.504 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.858 4.422 2.047 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.351 5.199 2.624 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.951 3.544 3.143 1.00 0.00 H new ATOM 161 N LYS A 11 11.876 5.813 4.517 1.00 0.00 N ATOM 162 CA LYS A 11 12.989 6.635 4.157 1.00 0.00 C ATOM 163 C LYS A 11 12.734 7.242 2.792 1.00 0.00 C ATOM 164 O LYS A 11 12.278 6.543 1.873 1.00 0.00 O ATOM 165 CB LYS A 11 14.264 5.795 4.152 1.00 0.00 C ATOM 166 CG LYS A 11 14.618 5.242 5.523 1.00 0.00 C ATOM 167 CD LYS A 11 15.746 4.230 5.443 1.00 0.00 C ATOM 168 CE LYS A 11 16.137 3.714 6.823 1.00 0.00 C ATOM 169 NZ LYS A 11 14.988 3.157 7.574 1.00 0.00 N ATOM 0 H LYS A 11 11.996 4.830 4.273 1.00 0.00 H new ATOM 0 HA LYS A 11 13.113 7.440 4.881 1.00 0.00 H new ATOM 0 HB2 LYS A 11 14.144 4.968 3.453 1.00 0.00 H new ATOM 0 HB3 LYS A 11 15.092 6.403 3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.909 6.060 6.182 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.739 4.773 5.965 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.441 3.393 4.814 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.613 4.688 4.966 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.902 2.945 6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.581 4.527 7.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.337 2.613 8.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.383 3.934 7.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.437 2.532 6.952 1.00 0.00 H new ATOM 183 N THR A 12 13.009 8.520 2.652 1.00 0.00 N ATOM 184 CA THR A 12 12.763 9.199 1.423 1.00 0.00 C ATOM 185 C THR A 12 13.997 9.067 0.543 1.00 0.00 C ATOM 186 O THR A 12 15.037 8.592 1.028 1.00 0.00 O ATOM 187 CB THR A 12 12.437 10.688 1.701 1.00 0.00 C ATOM 188 OG1 THR A 12 13.530 11.315 2.399 1.00 0.00 O ATOM 189 CG2 THR A 12 11.176 10.793 2.545 1.00 0.00 C ATOM 0 H THR A 12 13.406 9.104 3.388 1.00 0.00 H new ATOM 0 HA THR A 12 11.908 8.759 0.911 1.00 0.00 H new ATOM 0 HB THR A 12 12.282 11.194 0.748 1.00 0.00 H new ATOM 0 HG1 THR A 12 13.387 12.284 2.427 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.953 11.843 2.737 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.342 10.336 2.012 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.328 10.276 3.492 1.00 0.00 H new ATOM 197 N PRO A 13 13.944 9.460 -0.750 1.00 0.00 N ATOM 198 CA PRO A 13 15.113 9.389 -1.643 1.00 0.00 C ATOM 199 C PRO A 13 16.284 10.254 -1.150 1.00 0.00 C ATOM 200 O PRO A 13 17.414 10.124 -1.628 1.00 0.00 O ATOM 201 CB PRO A 13 14.578 9.916 -2.974 1.00 0.00 C ATOM 202 CG PRO A 13 13.116 9.700 -2.902 1.00 0.00 C ATOM 203 CD PRO A 13 12.746 9.936 -1.479 1.00 0.00 C ATOM 0 HA PRO A 13 15.517 8.378 -1.702 1.00 0.00 H new ATOM 0 HB2 PRO A 13 14.816 10.971 -3.107 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.016 9.382 -3.817 1.00 0.00 H new ATOM 0 HG2 PRO A 13 12.586 10.385 -3.564 1.00 0.00 H new ATOM 0 HG3 PRO A 13 12.853 8.689 -3.213 1.00 0.00 H new ATOM 0 HD2 PRO A 13 12.544 10.989 -1.282 1.00 0.00 H new ATOM 0 HD3 PRO A 13 11.852 9.381 -1.195 1.00 0.00 H new ATOM 211 N ALA A 14 16.009 11.130 -0.199 1.00 0.00 N ATOM 212 CA ALA A 14 17.027 11.973 0.391 1.00 0.00 C ATOM 213 C ALA A 14 17.722 11.258 1.558 1.00 0.00 C ATOM 214 O ALA A 14 18.702 11.758 2.109 1.00 0.00 O ATOM 215 CB ALA A 14 16.421 13.284 0.855 1.00 0.00 C ATOM 0 H ALA A 14 15.075 11.275 0.183 1.00 0.00 H new ATOM 0 HA ALA A 14 17.778 12.186 -0.370 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.198 13.908 1.297 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.980 13.802 0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.649 13.085 1.599 1.00 0.00 H new ATOM 221 N GLY A 15 17.213 10.088 1.927 1.00 0.00 N ATOM 222 CA GLY A 15 17.801 9.318 3.016 1.00 0.00 C ATOM 223 C GLY A 15 17.231 9.722 4.358 1.00 0.00 C ATOM 224 O GLY A 15 17.772 9.390 5.413 1.00 0.00 O ATOM 0 H GLY A 15 16.399 9.654 1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 15 17.621 8.256 2.849 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.881 9.462 3.021 1.00 0.00 H new ATOM 228 N LYS A 16 16.135 10.428 4.310 1.00 0.00 N ATOM 229 CA LYS A 16 15.471 10.939 5.484 1.00 0.00 C ATOM 230 C LYS A 16 14.360 10.006 5.823 1.00 0.00 C ATOM 231 O LYS A 16 13.990 9.220 5.003 1.00 0.00 O ATOM 232 CB LYS A 16 14.934 12.302 5.139 1.00 0.00 C ATOM 233 CG LYS A 16 16.026 13.167 4.580 1.00 0.00 C ATOM 234 CD LYS A 16 15.562 14.535 4.113 1.00 0.00 C ATOM 235 CE LYS A 16 14.933 15.376 5.203 1.00 0.00 C ATOM 236 NZ LYS A 16 14.519 16.688 4.666 1.00 0.00 N ATOM 0 H LYS A 16 15.667 10.671 3.437 1.00 0.00 H new ATOM 0 HA LYS A 16 16.143 11.017 6.338 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.127 12.209 4.412 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.510 12.769 6.028 1.00 0.00 H new ATOM 0 HG2 LYS A 16 16.796 13.297 5.341 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.491 12.648 3.742 1.00 0.00 H new ATOM 0 HD2 LYS A 16 16.414 15.074 3.698 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.841 14.407 3.305 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.069 14.857 5.619 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.643 15.517 6.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.927 17.179 5.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.362 17.262 4.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.975 16.549 3.790 1.00 0.00 H new ATOM 250 N GLU A 17 13.830 10.078 6.994 1.00 0.00 N ATOM 251 CA GLU A 17 12.812 9.153 7.368 1.00 0.00 C ATOM 252 C GLU A 17 11.605 9.881 7.930 1.00 0.00 C ATOM 253 O GLU A 17 11.735 10.686 8.859 1.00 0.00 O ATOM 254 CB GLU A 17 13.390 8.162 8.359 1.00 0.00 C ATOM 255 CG GLU A 17 12.491 7.006 8.650 1.00 0.00 C ATOM 256 CD GLU A 17 13.164 5.973 9.499 1.00 0.00 C ATOM 257 OE1 GLU A 17 13.102 6.071 10.737 1.00 0.00 O ATOM 258 OE2 GLU A 17 13.805 5.058 8.946 1.00 0.00 O ATOM 0 H GLU A 17 14.081 10.763 7.707 1.00 0.00 H new ATOM 0 HA GLU A 17 12.466 8.606 6.491 1.00 0.00 H new ATOM 0 HB2 GLU A 17 14.337 7.785 7.972 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.611 8.682 9.291 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.594 7.363 9.156 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.169 6.552 7.713 1.00 0.00 H new ATOM 265 N ALA A 18 10.451 9.618 7.365 1.00 0.00 N ATOM 266 CA ALA A 18 9.210 10.243 7.778 1.00 0.00 C ATOM 267 C ALA A 18 8.062 9.305 7.484 1.00 0.00 C ATOM 268 O ALA A 18 8.232 8.331 6.755 1.00 0.00 O ATOM 269 CB ALA A 18 9.010 11.569 7.045 1.00 0.00 C ATOM 0 H ALA A 18 10.342 8.957 6.596 1.00 0.00 H new ATOM 0 HA ALA A 18 9.248 10.448 8.848 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.074 12.025 7.367 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.838 12.240 7.274 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.976 11.389 5.970 1.00 0.00 H new ATOM 275 N GLU A 19 6.918 9.561 8.062 1.00 0.00 N ATOM 276 CA GLU A 19 5.767 8.730 7.813 1.00 0.00 C ATOM 277 C GLU A 19 5.057 9.198 6.566 1.00 0.00 C ATOM 278 O GLU A 19 4.644 10.357 6.476 1.00 0.00 O ATOM 279 CB GLU A 19 4.780 8.690 8.999 1.00 0.00 C ATOM 280 CG GLU A 19 5.338 8.138 10.313 1.00 0.00 C ATOM 281 CD GLU A 19 6.228 9.111 11.051 1.00 0.00 C ATOM 282 OE1 GLU A 19 5.701 9.935 11.828 1.00 0.00 O ATOM 283 OE2 GLU A 19 7.456 9.085 10.878 1.00 0.00 O ATOM 0 H GLU A 19 6.757 10.335 8.706 1.00 0.00 H new ATOM 0 HA GLU A 19 6.135 7.713 7.677 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.415 9.702 9.178 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.919 8.087 8.710 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.508 7.856 10.960 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.902 7.229 10.105 1.00 0.00 H new ATOM 290 N LEU A 20 4.934 8.322 5.618 1.00 0.00 N ATOM 291 CA LEU A 20 4.267 8.625 4.381 1.00 0.00 C ATOM 292 C LEU A 20 3.210 7.582 4.122 1.00 0.00 C ATOM 293 O LEU A 20 3.419 6.389 4.395 1.00 0.00 O ATOM 294 CB LEU A 20 5.258 8.644 3.199 1.00 0.00 C ATOM 295 CG LEU A 20 6.378 9.698 3.220 1.00 0.00 C ATOM 296 CD1 LEU A 20 7.304 9.499 2.031 1.00 0.00 C ATOM 297 CD2 LEU A 20 5.795 11.093 3.175 1.00 0.00 C ATOM 0 H LEU A 20 5.294 7.370 5.677 1.00 0.00 H new ATOM 0 HA LEU A 20 3.817 9.614 4.467 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.724 7.661 3.137 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.684 8.783 2.283 1.00 0.00 H new ATOM 0 HG LEU A 20 6.943 9.579 4.145 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.093 10.250 2.055 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.748 8.505 2.078 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.736 9.599 1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.602 11.825 3.191 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.212 11.215 2.262 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.150 11.246 4.040 1.00 0.00 H new ATOM 309 N VAL A 21 2.069 8.016 3.675 1.00 0.00 N ATOM 310 CA VAL A 21 1.043 7.108 3.253 1.00 0.00 C ATOM 311 C VAL A 21 1.278 6.799 1.765 1.00 0.00 C ATOM 312 O VAL A 21 1.477 7.715 0.959 1.00 0.00 O ATOM 313 CB VAL A 21 -0.401 7.671 3.526 1.00 0.00 C ATOM 314 CG1 VAL A 21 -0.651 8.994 2.824 1.00 0.00 C ATOM 315 CG2 VAL A 21 -1.477 6.654 3.158 1.00 0.00 C ATOM 0 H VAL A 21 1.824 9.003 3.593 1.00 0.00 H new ATOM 0 HA VAL A 21 1.100 6.188 3.835 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.459 7.858 4.598 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.661 9.338 3.045 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.069 9.733 3.174 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.541 8.861 1.748 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.461 7.077 3.360 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.398 6.408 2.099 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.342 5.750 3.752 1.00 0.00 H new ATOM 325 N PRO A 22 1.370 5.519 1.403 1.00 0.00 N ATOM 326 CA PRO A 22 1.629 5.121 0.028 1.00 0.00 C ATOM 327 C PRO A 22 0.500 5.503 -0.932 1.00 0.00 C ATOM 328 O PRO A 22 -0.686 5.423 -0.595 1.00 0.00 O ATOM 329 CB PRO A 22 1.792 3.598 0.104 1.00 0.00 C ATOM 330 CG PRO A 22 1.109 3.200 1.366 1.00 0.00 C ATOM 331 CD PRO A 22 1.252 4.357 2.303 1.00 0.00 C ATOM 0 HA PRO A 22 2.506 5.630 -0.370 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.341 3.109 -0.760 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.844 3.314 0.118 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.058 2.974 1.185 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.561 2.301 1.786 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.389 4.447 2.963 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.131 4.252 2.939 1.00 0.00 H new ATOM 339 N GLU A 23 0.890 5.925 -2.108 1.00 0.00 N ATOM 340 CA GLU A 23 -0.011 6.299 -3.171 1.00 0.00 C ATOM 341 C GLU A 23 -0.639 5.051 -3.742 1.00 0.00 C ATOM 342 O GLU A 23 -1.851 4.976 -3.939 1.00 0.00 O ATOM 343 CB GLU A 23 0.784 7.003 -4.265 1.00 0.00 C ATOM 344 CG GLU A 23 1.427 8.301 -3.827 1.00 0.00 C ATOM 345 CD GLU A 23 0.409 9.368 -3.559 1.00 0.00 C ATOM 346 OE1 GLU A 23 -0.041 10.020 -4.526 1.00 0.00 O ATOM 347 OE2 GLU A 23 0.032 9.572 -2.386 1.00 0.00 O ATOM 0 H GLU A 23 1.873 6.021 -2.361 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.787 6.963 -2.789 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.561 6.329 -4.625 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.122 7.205 -5.107 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.017 8.128 -2.927 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.116 8.643 -4.599 1.00 0.00 H new ATOM 354 N LYS A 24 0.196 4.067 -3.972 1.00 0.00 N ATOM 355 CA LYS A 24 -0.218 2.811 -4.526 1.00 0.00 C ATOM 356 C LYS A 24 0.538 1.717 -3.795 1.00 0.00 C ATOM 357 O LYS A 24 1.669 1.956 -3.358 1.00 0.00 O ATOM 358 CB LYS A 24 0.132 2.750 -6.022 1.00 0.00 C ATOM 359 CG LYS A 24 -0.456 1.545 -6.710 1.00 0.00 C ATOM 360 CD LYS A 24 0.046 1.348 -8.123 1.00 0.00 C ATOM 361 CE LYS A 24 -0.722 0.219 -8.796 1.00 0.00 C ATOM 362 NZ LYS A 24 -0.673 -1.045 -8.015 1.00 0.00 N ATOM 0 H LYS A 24 1.195 4.122 -3.775 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.295 2.688 -4.415 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.228 3.654 -6.512 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.216 2.736 -6.137 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.226 0.655 -6.124 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.541 1.642 -6.729 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.074 2.270 -8.692 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.111 1.117 -8.110 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.761 0.520 -8.930 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.310 0.045 -9.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.997 -1.834 -8.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.303 -1.224 -7.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.291 -0.963 -7.183 1.00 0.00 H new ATOM 376 N VAL A 25 -0.065 0.556 -3.649 1.00 0.00 N ATOM 377 CA VAL A 25 0.576 -0.574 -2.989 1.00 0.00 C ATOM 378 C VAL A 25 0.419 -1.825 -3.835 1.00 0.00 C ATOM 379 O VAL A 25 -0.602 -2.003 -4.510 1.00 0.00 O ATOM 380 CB VAL A 25 0.007 -0.847 -1.556 1.00 0.00 C ATOM 381 CG1 VAL A 25 0.337 0.287 -0.609 1.00 0.00 C ATOM 382 CG2 VAL A 25 -1.504 -1.074 -1.589 1.00 0.00 C ATOM 0 H VAL A 25 -1.010 0.364 -3.981 1.00 0.00 H new ATOM 0 HA VAL A 25 1.629 -0.315 -2.879 1.00 0.00 H new ATOM 0 HB VAL A 25 0.485 -1.756 -1.191 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.072 0.068 0.377 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.419 0.398 -0.537 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.099 1.213 -0.984 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.866 -1.261 -0.578 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.996 -0.189 -1.993 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.729 -1.934 -2.219 1.00 0.00 H new ATOM 392 N TRP A 26 1.420 -2.651 -3.848 1.00 0.00 N ATOM 393 CA TRP A 26 1.348 -3.894 -4.563 1.00 0.00 C ATOM 394 C TRP A 26 2.195 -4.939 -3.894 1.00 0.00 C ATOM 395 O TRP A 26 3.124 -4.615 -3.146 1.00 0.00 O ATOM 396 CB TRP A 26 1.706 -3.733 -6.062 1.00 0.00 C ATOM 397 CG TRP A 26 3.073 -3.167 -6.370 1.00 0.00 C ATOM 398 CD1 TRP A 26 4.188 -3.861 -6.729 1.00 0.00 C ATOM 399 CD2 TRP A 26 3.450 -1.785 -6.378 1.00 0.00 C ATOM 400 NE1 TRP A 26 5.227 -2.997 -6.961 1.00 0.00 N ATOM 401 CE2 TRP A 26 4.797 -1.715 -6.748 1.00 0.00 C ATOM 402 CE3 TRP A 26 2.771 -0.609 -6.103 1.00 0.00 C ATOM 403 CZ2 TRP A 26 5.475 -0.498 -6.853 1.00 0.00 C ATOM 404 CZ3 TRP A 26 3.435 0.586 -6.204 1.00 0.00 C ATOM 405 CH2 TRP A 26 4.773 0.637 -6.576 1.00 0.00 C ATOM 0 H TRP A 26 2.305 -2.487 -3.368 1.00 0.00 H new ATOM 0 HA TRP A 26 0.312 -4.230 -4.533 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.625 -4.710 -6.539 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.958 -3.089 -6.525 1.00 0.00 H new ATOM 0 HD1 TRP A 26 4.246 -4.936 -6.818 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.169 -3.266 -7.246 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.731 -0.634 -5.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.515 -0.458 -7.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.909 1.505 -5.991 1.00 0.00 H new ATOM 0 HH2 TRP A 26 5.266 1.595 -6.647 1.00 0.00 H new ATOM 416 N ALA A 27 1.858 -6.173 -4.125 1.00 0.00 N ATOM 417 CA ALA A 27 2.573 -7.272 -3.560 1.00 0.00 C ATOM 418 C ALA A 27 2.904 -8.267 -4.636 1.00 0.00 C ATOM 419 O ALA A 27 2.025 -8.712 -5.380 1.00 0.00 O ATOM 420 CB ALA A 27 1.763 -7.930 -2.450 1.00 0.00 C ATOM 0 H ALA A 27 1.072 -6.445 -4.716 1.00 0.00 H new ATOM 0 HA ALA A 27 3.500 -6.902 -3.122 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.327 -8.765 -2.034 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.562 -7.201 -1.665 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.820 -8.296 -2.856 1.00 0.00 H new ATOM 426 N LEU A 28 4.156 -8.582 -4.752 1.00 0.00 N ATOM 427 CA LEU A 28 4.607 -9.564 -5.697 1.00 0.00 C ATOM 428 C LEU A 28 4.419 -10.931 -5.081 1.00 0.00 C ATOM 429 O LEU A 28 5.261 -11.398 -4.295 1.00 0.00 O ATOM 430 CB LEU A 28 6.091 -9.358 -6.108 1.00 0.00 C ATOM 431 CG LEU A 28 6.458 -8.095 -6.935 1.00 0.00 C ATOM 432 CD1 LEU A 28 6.261 -6.804 -6.150 1.00 0.00 C ATOM 433 CD2 LEU A 28 7.889 -8.191 -7.431 1.00 0.00 C ATOM 0 H LEU A 28 4.900 -8.165 -4.193 1.00 0.00 H new ATOM 0 HA LEU A 28 4.019 -9.464 -6.609 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.689 -9.344 -5.197 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.402 -10.232 -6.680 1.00 0.00 H new ATOM 0 HG LEU A 28 5.777 -8.061 -7.785 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.532 -5.953 -6.775 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.217 -6.716 -5.850 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.893 -6.818 -5.262 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.134 -7.300 -8.009 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.565 -8.268 -6.579 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.997 -9.074 -8.061 1.00 0.00 H new ATOM 445 N ALA A 29 3.288 -11.526 -5.355 1.00 0.00 N ATOM 446 CA ALA A 29 2.968 -12.823 -4.833 1.00 0.00 C ATOM 447 C ALA A 29 2.324 -13.697 -5.897 1.00 0.00 C ATOM 448 O ALA A 29 1.106 -13.664 -6.066 1.00 0.00 O ATOM 449 CB ALA A 29 2.055 -12.714 -3.615 1.00 0.00 C ATOM 0 H ALA A 29 2.563 -11.122 -5.948 1.00 0.00 H new ATOM 0 HA ALA A 29 3.902 -13.292 -4.522 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.828 -13.712 -3.240 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.555 -12.138 -2.836 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.129 -12.214 -3.898 1.00 0.00 H new ATOM 455 N PRO A 30 3.151 -14.419 -6.692 1.00 0.00 N ATOM 456 CA PRO A 30 2.662 -15.402 -7.680 1.00 0.00 C ATOM 457 C PRO A 30 1.758 -16.443 -7.007 1.00 0.00 C ATOM 458 O PRO A 30 0.717 -16.853 -7.557 1.00 0.00 O ATOM 459 CB PRO A 30 3.950 -16.071 -8.169 1.00 0.00 C ATOM 460 CG PRO A 30 5.006 -15.043 -7.977 1.00 0.00 C ATOM 461 CD PRO A 30 4.617 -14.272 -6.748 1.00 0.00 C ATOM 0 HA PRO A 30 2.073 -14.947 -8.477 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.168 -16.974 -7.599 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.870 -16.366 -9.215 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.984 -15.507 -7.852 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.073 -14.386 -8.844 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.094 -14.675 -5.855 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.912 -13.225 -6.822 1.00 0.00 H new ATOM 469 N LYS A 31 2.188 -16.859 -5.826 1.00 0.00 N ATOM 470 CA LYS A 31 1.471 -17.764 -4.946 1.00 0.00 C ATOM 471 C LYS A 31 2.228 -17.799 -3.630 1.00 0.00 C ATOM 472 O LYS A 31 1.752 -17.317 -2.616 1.00 0.00 O ATOM 473 CB LYS A 31 1.372 -19.196 -5.510 1.00 0.00 C ATOM 474 CG LYS A 31 0.538 -20.136 -4.634 1.00 0.00 C ATOM 475 CD LYS A 31 0.681 -21.603 -5.038 1.00 0.00 C ATOM 476 CE LYS A 31 2.090 -22.123 -4.767 1.00 0.00 C ATOM 477 NZ LYS A 31 2.239 -23.543 -5.122 1.00 0.00 N ATOM 0 H LYS A 31 3.084 -16.562 -5.440 1.00 0.00 H new ATOM 0 HA LYS A 31 0.449 -17.403 -4.830 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.934 -19.157 -6.508 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.376 -19.607 -5.618 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.840 -20.019 -3.593 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.511 -19.847 -4.696 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.042 -22.205 -4.488 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.448 -21.714 -6.097 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.809 -21.532 -5.334 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.328 -21.988 -3.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.212 -23.851 -4.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.573 -24.113 -4.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.038 -23.671 -6.134 1.00 0.00 H new ATOM 491 N GLY A 32 3.438 -18.330 -3.681 1.00 0.00 N ATOM 492 CA GLY A 32 4.273 -18.425 -2.511 1.00 0.00 C ATOM 493 C GLY A 32 5.644 -17.887 -2.798 1.00 0.00 C ATOM 494 O GLY A 32 6.514 -18.607 -3.283 1.00 0.00 O ATOM 0 H GLY A 32 3.861 -18.703 -4.531 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.822 -17.868 -1.689 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.344 -19.465 -2.191 1.00 0.00 H new ATOM 498 N ARG A 33 5.829 -16.624 -2.512 1.00 0.00 N ATOM 499 CA ARG A 33 7.059 -15.911 -2.833 1.00 0.00 C ATOM 500 C ARG A 33 7.148 -14.786 -1.803 1.00 0.00 C ATOM 501 O ARG A 33 7.555 -13.659 -2.101 1.00 0.00 O ATOM 502 CB ARG A 33 6.879 -15.351 -4.267 1.00 0.00 C ATOM 503 CG ARG A 33 8.141 -15.157 -5.140 1.00 0.00 C ATOM 504 CD ARG A 33 9.071 -14.046 -4.683 1.00 0.00 C ATOM 505 NE ARG A 33 10.128 -13.783 -5.679 1.00 0.00 N ATOM 506 CZ ARG A 33 11.162 -12.947 -5.510 1.00 0.00 C ATOM 507 NH1 ARG A 33 11.396 -12.403 -4.324 1.00 0.00 N ATOM 508 NH2 ARG A 33 11.986 -12.697 -6.523 1.00 0.00 N ATOM 0 H ARG A 33 5.129 -16.047 -2.045 1.00 0.00 H new ATOM 0 HA ARG A 33 7.962 -16.520 -2.802 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.203 -16.018 -4.802 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.378 -14.386 -4.187 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.699 -16.093 -5.159 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.829 -14.951 -6.164 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.496 -13.136 -4.512 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.526 -14.319 -3.731 1.00 0.00 H new ATOM 0 HE ARG A 33 10.067 -14.278 -6.569 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.788 -12.620 -3.534 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.184 -11.767 -4.201 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.831 -13.141 -7.428 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.773 -12.061 -6.395 1.00 0.00 H new ATOM 522 N LYS A 34 6.729 -15.130 -0.574 1.00 0.00 N ATOM 523 CA LYS A 34 6.599 -14.218 0.592 1.00 0.00 C ATOM 524 C LYS A 34 5.441 -13.250 0.410 1.00 0.00 C ATOM 525 O LYS A 34 4.523 -13.180 1.231 1.00 0.00 O ATOM 526 CB LYS A 34 7.876 -13.408 0.913 1.00 0.00 C ATOM 527 CG LYS A 34 9.086 -14.213 1.334 1.00 0.00 C ATOM 528 CD LYS A 34 10.210 -13.275 1.751 1.00 0.00 C ATOM 529 CE LYS A 34 11.468 -14.025 2.141 1.00 0.00 C ATOM 530 NZ LYS A 34 11.240 -14.942 3.274 1.00 0.00 N ATOM 0 H LYS A 34 6.459 -16.087 -0.349 1.00 0.00 H new ATOM 0 HA LYS A 34 6.415 -14.881 1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.142 -12.824 0.032 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.642 -12.699 1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.825 -14.873 2.161 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.416 -14.848 0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.435 -12.594 0.931 1.00 0.00 H new ATOM 0 HD3 LYS A 34 9.878 -12.664 2.591 1.00 0.00 H new ATOM 0 HE2 LYS A 34 11.832 -14.592 1.284 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.248 -13.311 2.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.153 -15.305 3.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 10.760 -14.431 4.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 10.646 -15.737 2.963 1.00 0.00 H new ATOM 544 N GLY A 35 5.475 -12.549 -0.675 1.00 0.00 N ATOM 545 CA GLY A 35 4.539 -11.519 -0.930 1.00 0.00 C ATOM 546 C GLY A 35 5.227 -10.230 -0.698 1.00 0.00 C ATOM 547 O GLY A 35 4.976 -9.548 0.310 1.00 0.00 O ATOM 0 H GLY A 35 6.164 -12.682 -1.415 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.171 -11.579 -1.954 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.673 -11.616 -0.275 1.00 0.00 H new ATOM 551 N VAL A 36 6.109 -9.902 -1.629 1.00 0.00 N ATOM 552 CA VAL A 36 6.977 -8.744 -1.513 1.00 0.00 C ATOM 553 C VAL A 36 6.161 -7.507 -1.767 1.00 0.00 C ATOM 554 O VAL A 36 5.645 -7.310 -2.859 1.00 0.00 O ATOM 555 CB VAL A 36 8.148 -8.806 -2.536 1.00 0.00 C ATOM 556 CG1 VAL A 36 9.140 -7.664 -2.320 1.00 0.00 C ATOM 557 CG2 VAL A 36 8.853 -10.156 -2.482 1.00 0.00 C ATOM 0 H VAL A 36 6.242 -10.434 -2.489 1.00 0.00 H new ATOM 0 HA VAL A 36 7.406 -8.728 -0.511 1.00 0.00 H new ATOM 0 HB VAL A 36 7.719 -8.688 -3.531 1.00 0.00 H new ATOM 0 HG11 VAL A 36 9.945 -7.738 -3.051 1.00 0.00 H new ATOM 0 HG12 VAL A 36 8.628 -6.709 -2.440 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.556 -7.729 -1.315 1.00 0.00 H new ATOM 0 HG21 VAL A 36 9.667 -10.171 -3.207 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.255 -10.317 -1.482 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.142 -10.948 -2.718 1.00 0.00 H new ATOM 567 N LYS A 37 6.027 -6.713 -0.758 1.00 0.00 N ATOM 568 CA LYS A 37 5.174 -5.557 -0.794 1.00 0.00 C ATOM 569 C LYS A 37 5.957 -4.324 -1.112 1.00 0.00 C ATOM 570 O LYS A 37 7.000 -4.079 -0.516 1.00 0.00 O ATOM 571 CB LYS A 37 4.489 -5.418 0.546 1.00 0.00 C ATOM 572 CG LYS A 37 3.682 -6.642 0.888 1.00 0.00 C ATOM 573 CD LYS A 37 3.051 -6.554 2.242 1.00 0.00 C ATOM 574 CE LYS A 37 2.225 -7.795 2.516 1.00 0.00 C ATOM 575 NZ LYS A 37 3.055 -9.022 2.604 1.00 0.00 N ATOM 0 H LYS A 37 6.511 -6.845 0.130 1.00 0.00 H new ATOM 0 HA LYS A 37 4.428 -5.683 -1.579 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.236 -5.247 1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.837 -4.544 0.533 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.904 -6.782 0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.326 -7.521 0.847 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.822 -6.446 3.004 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.419 -5.668 2.300 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.676 -7.664 3.449 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.485 -7.917 1.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.450 -9.834 2.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.520 -9.193 1.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.778 -8.900 3.342 1.00 0.00 H new ATOM 589 N ILE A 38 5.477 -3.566 -2.058 1.00 0.00 N ATOM 590 CA ILE A 38 6.112 -2.338 -2.458 1.00 0.00 C ATOM 591 C ILE A 38 5.058 -1.266 -2.566 1.00 0.00 C ATOM 592 O ILE A 38 3.914 -1.545 -2.950 1.00 0.00 O ATOM 593 CB ILE A 38 6.902 -2.491 -3.811 1.00 0.00 C ATOM 594 CG1 ILE A 38 7.917 -3.640 -3.693 1.00 0.00 C ATOM 595 CG2 ILE A 38 7.634 -1.188 -4.169 1.00 0.00 C ATOM 596 CD1 ILE A 38 8.659 -3.972 -4.964 1.00 0.00 C ATOM 0 H ILE A 38 4.627 -3.783 -2.578 1.00 0.00 H new ATOM 0 HA ILE A 38 6.849 -2.062 -1.704 1.00 0.00 H new ATOM 0 HB ILE A 38 6.187 -2.714 -4.603 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.644 -3.384 -2.923 1.00 0.00 H new ATOM 0 HG13 ILE A 38 7.393 -4.533 -3.353 1.00 0.00 H new ATOM 0 HG21 ILE A 38 8.172 -1.319 -5.108 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.909 -0.381 -4.276 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.340 -0.938 -3.377 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.350 -4.794 -4.778 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.947 -4.265 -5.735 1.00 0.00 H new ATOM 0 HD13 ILE A 38 9.217 -3.098 -5.299 1.00 0.00 H new ATOM 608 N GLY A 39 5.411 -0.078 -2.182 1.00 0.00 N ATOM 609 CA GLY A 39 4.509 0.999 -2.254 1.00 0.00 C ATOM 610 C GLY A 39 5.125 2.149 -2.962 1.00 0.00 C ATOM 611 O GLY A 39 6.346 2.356 -2.897 1.00 0.00 O ATOM 0 H GLY A 39 6.332 0.159 -1.813 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.603 0.688 -2.774 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.212 1.300 -1.249 1.00 0.00 H new ATOM 615 N LEU A 40 4.321 2.857 -3.666 1.00 0.00 N ATOM 616 CA LEU A 40 4.752 4.020 -4.364 1.00 0.00 C ATOM 617 C LEU A 40 4.444 5.207 -3.491 1.00 0.00 C ATOM 618 O LEU A 40 3.333 5.334 -2.989 1.00 0.00 O ATOM 619 CB LEU A 40 4.040 4.126 -5.715 1.00 0.00 C ATOM 620 CG LEU A 40 4.417 5.312 -6.592 1.00 0.00 C ATOM 621 CD1 LEU A 40 5.876 5.242 -6.976 1.00 0.00 C ATOM 622 CD2 LEU A 40 3.569 5.349 -7.833 1.00 0.00 C ATOM 0 H LEU A 40 3.329 2.645 -3.778 1.00 0.00 H new ATOM 0 HA LEU A 40 5.821 3.975 -4.571 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.235 3.212 -6.276 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.966 4.165 -5.532 1.00 0.00 H new ATOM 0 HG LEU A 40 4.241 6.223 -6.019 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.129 6.097 -7.603 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.490 5.258 -6.076 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.063 4.320 -7.527 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.856 6.205 -8.444 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.716 4.431 -8.402 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.519 5.438 -7.554 1.00 0.00 H new ATOM 634 N PHE A 41 5.410 6.020 -3.267 1.00 0.00 N ATOM 635 CA PHE A 41 5.270 7.154 -2.410 1.00 0.00 C ATOM 636 C PHE A 41 5.533 8.416 -3.165 1.00 0.00 C ATOM 637 O PHE A 41 6.015 8.388 -4.301 1.00 0.00 O ATOM 638 CB PHE A 41 6.259 7.072 -1.255 1.00 0.00 C ATOM 639 CG PHE A 41 6.045 5.925 -0.319 1.00 0.00 C ATOM 640 CD1 PHE A 41 5.157 6.035 0.728 1.00 0.00 C ATOM 641 CD2 PHE A 41 6.736 4.737 -0.487 1.00 0.00 C ATOM 642 CE1 PHE A 41 4.956 4.984 1.592 1.00 0.00 C ATOM 643 CE2 PHE A 41 6.540 3.681 0.374 1.00 0.00 C ATOM 644 CZ PHE A 41 5.648 3.807 1.416 1.00 0.00 C ATOM 0 H PHE A 41 6.338 5.920 -3.678 1.00 0.00 H new ATOM 0 HA PHE A 41 4.250 7.157 -2.027 1.00 0.00 H new ATOM 0 HB2 PHE A 41 7.267 7.004 -1.664 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.208 8.000 -0.686 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.613 6.957 0.872 1.00 0.00 H new ATOM 0 HD2 PHE A 41 7.437 4.638 -1.303 1.00 0.00 H new ATOM 0 HE1 PHE A 41 4.256 5.082 2.408 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.083 2.758 0.233 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.491 2.982 2.095 1.00 0.00 H new ATOM 654 N LYS A 42 5.229 9.506 -2.542 1.00 0.00 N ATOM 655 CA LYS A 42 5.493 10.790 -3.074 1.00 0.00 C ATOM 656 C LYS A 42 6.369 11.539 -2.083 1.00 0.00 C ATOM 657 O LYS A 42 5.982 11.748 -0.937 1.00 0.00 O ATOM 658 CB LYS A 42 4.174 11.512 -3.364 1.00 0.00 C ATOM 659 CG LYS A 42 4.309 12.912 -3.931 1.00 0.00 C ATOM 660 CD LYS A 42 2.962 13.411 -4.425 1.00 0.00 C ATOM 661 CE LYS A 42 3.014 14.856 -4.893 1.00 0.00 C ATOM 662 NZ LYS A 42 3.124 15.805 -3.761 1.00 0.00 N ATOM 0 H LYS A 42 4.779 9.523 -1.627 1.00 0.00 H new ATOM 0 HA LYS A 42 6.026 10.726 -4.022 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.596 10.909 -4.064 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.599 11.567 -2.440 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.696 13.586 -3.167 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.028 12.912 -4.750 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.622 12.779 -5.245 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.228 13.318 -3.625 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.865 14.990 -5.561 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.117 15.082 -5.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.105 16.780 -4.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.326 15.662 -3.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.018 15.640 -3.256 1.00 0.00 H new ATOM 676 N ASP A 43 7.563 11.860 -2.533 1.00 0.00 N ATOM 677 CA ASP A 43 8.601 12.549 -1.761 1.00 0.00 C ATOM 678 C ASP A 43 8.037 13.844 -1.182 1.00 0.00 C ATOM 679 O ASP A 43 7.529 14.694 -1.928 1.00 0.00 O ATOM 680 CB ASP A 43 9.765 12.848 -2.712 1.00 0.00 C ATOM 681 CG ASP A 43 10.959 13.523 -2.110 1.00 0.00 C ATOM 682 OD1 ASP A 43 10.865 14.700 -1.737 1.00 0.00 O ATOM 683 OD2 ASP A 43 12.038 12.921 -2.134 1.00 0.00 O ATOM 0 H ASP A 43 7.859 11.644 -3.485 1.00 0.00 H new ATOM 0 HA ASP A 43 8.944 11.930 -0.932 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.092 11.909 -3.158 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.392 13.473 -3.523 1.00 0.00 H new ATOM 688 N PRO A 44 8.098 14.012 0.140 1.00 0.00 N ATOM 689 CA PRO A 44 7.487 15.148 0.826 1.00 0.00 C ATOM 690 C PRO A 44 8.118 16.495 0.484 1.00 0.00 C ATOM 691 O PRO A 44 7.469 17.536 0.593 1.00 0.00 O ATOM 692 CB PRO A 44 7.682 14.828 2.316 1.00 0.00 C ATOM 693 CG PRO A 44 8.842 13.901 2.352 1.00 0.00 C ATOM 694 CD PRO A 44 8.766 13.098 1.087 1.00 0.00 C ATOM 0 HA PRO A 44 6.445 15.260 0.526 1.00 0.00 H new ATOM 0 HB2 PRO A 44 7.879 15.732 2.893 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.792 14.365 2.742 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.781 14.452 2.409 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.798 13.254 3.228 1.00 0.00 H new ATOM 0 HD2 PRO A 44 9.756 12.808 0.735 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.197 12.179 1.228 1.00 0.00 H new ATOM 702 N GLU A 45 9.366 16.499 0.095 1.00 0.00 N ATOM 703 CA GLU A 45 10.014 17.744 -0.181 1.00 0.00 C ATOM 704 C GLU A 45 10.076 18.107 -1.654 1.00 0.00 C ATOM 705 O GLU A 45 9.688 19.211 -2.038 1.00 0.00 O ATOM 706 CB GLU A 45 11.339 17.876 0.550 1.00 0.00 C ATOM 707 CG GLU A 45 12.334 16.761 0.342 1.00 0.00 C ATOM 708 CD GLU A 45 13.474 16.890 1.307 1.00 0.00 C ATOM 709 OE1 GLU A 45 14.289 17.825 1.164 1.00 0.00 O ATOM 710 OE2 GLU A 45 13.538 16.112 2.260 1.00 0.00 O ATOM 0 H GLU A 45 9.942 15.667 -0.035 1.00 0.00 H new ATOM 0 HA GLU A 45 9.364 18.513 0.237 1.00 0.00 H new ATOM 0 HB2 GLU A 45 11.806 18.812 0.244 1.00 0.00 H new ATOM 0 HB3 GLU A 45 11.134 17.956 1.618 1.00 0.00 H new ATOM 0 HG2 GLU A 45 11.843 15.797 0.476 1.00 0.00 H new ATOM 0 HG3 GLU A 45 12.710 16.787 -0.681 1.00 0.00 H new ATOM 717 N THR A 46 10.485 17.193 -2.478 1.00 0.00 N ATOM 718 CA THR A 46 10.653 17.497 -3.880 1.00 0.00 C ATOM 719 C THR A 46 9.422 17.130 -4.707 1.00 0.00 C ATOM 720 O THR A 46 9.299 17.534 -5.871 1.00 0.00 O ATOM 721 CB THR A 46 11.923 16.848 -4.450 1.00 0.00 C ATOM 722 OG1 THR A 46 11.941 15.458 -4.127 1.00 0.00 O ATOM 723 CG2 THR A 46 13.158 17.515 -3.879 1.00 0.00 C ATOM 0 H THR A 46 10.710 16.234 -2.214 1.00 0.00 H new ATOM 0 HA THR A 46 10.771 18.578 -3.952 1.00 0.00 H new ATOM 0 HB THR A 46 11.922 16.972 -5.533 1.00 0.00 H new ATOM 0 HG1 THR A 46 12.099 15.347 -3.166 1.00 0.00 H new ATOM 0 HG21 THR A 46 14.050 17.044 -4.292 1.00 0.00 H new ATOM 0 HG22 THR A 46 13.153 18.574 -4.139 1.00 0.00 H new ATOM 0 HG23 THR A 46 13.161 17.408 -2.794 1.00 0.00 H new ATOM 731 N GLY A 47 8.519 16.361 -4.104 1.00 0.00 N ATOM 732 CA GLY A 47 7.272 16.004 -4.746 1.00 0.00 C ATOM 733 C GLY A 47 7.414 14.931 -5.808 1.00 0.00 C ATOM 734 O GLY A 47 6.534 14.770 -6.656 1.00 0.00 O ATOM 0 H GLY A 47 8.635 15.975 -3.167 1.00 0.00 H new ATOM 0 HA2 GLY A 47 6.569 15.660 -3.987 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.840 16.896 -5.200 1.00 0.00 H new ATOM 738 N LYS A 48 8.502 14.199 -5.770 1.00 0.00 N ATOM 739 CA LYS A 48 8.739 13.164 -6.756 1.00 0.00 C ATOM 740 C LYS A 48 8.208 11.810 -6.282 1.00 0.00 C ATOM 741 O LYS A 48 8.180 11.531 -5.097 1.00 0.00 O ATOM 742 CB LYS A 48 10.230 13.090 -7.146 1.00 0.00 C ATOM 743 CG LYS A 48 11.200 12.767 -6.010 1.00 0.00 C ATOM 744 CD LYS A 48 12.636 12.792 -6.515 1.00 0.00 C ATOM 745 CE LYS A 48 13.658 12.422 -5.438 1.00 0.00 C ATOM 746 NZ LYS A 48 13.625 13.325 -4.267 1.00 0.00 N ATOM 0 H LYS A 48 9.237 14.298 -5.070 1.00 0.00 H new ATOM 0 HA LYS A 48 8.184 13.431 -7.655 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.346 12.334 -7.923 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.519 14.045 -7.585 1.00 0.00 H new ATOM 0 HG2 LYS A 48 11.079 13.490 -5.203 1.00 0.00 H new ATOM 0 HG3 LYS A 48 10.971 11.785 -5.595 1.00 0.00 H new ATOM 0 HD2 LYS A 48 12.733 12.100 -7.352 1.00 0.00 H new ATOM 0 HD3 LYS A 48 12.863 13.787 -6.896 1.00 0.00 H new ATOM 0 HE2 LYS A 48 13.472 11.401 -5.106 1.00 0.00 H new ATOM 0 HE3 LYS A 48 14.657 12.439 -5.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 14.596 13.597 -4.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 13.077 14.177 -4.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 13.179 12.836 -3.464 1.00 0.00 H new ATOM 760 N TYR A 49 7.768 11.000 -7.200 1.00 0.00 N ATOM 761 CA TYR A 49 7.229 9.688 -6.881 1.00 0.00 C ATOM 762 C TYR A 49 8.326 8.643 -6.834 1.00 0.00 C ATOM 763 O TYR A 49 9.116 8.527 -7.772 1.00 0.00 O ATOM 764 CB TYR A 49 6.156 9.281 -7.895 1.00 0.00 C ATOM 765 CG TYR A 49 4.767 9.809 -7.606 1.00 0.00 C ATOM 766 CD1 TYR A 49 4.424 11.147 -7.786 1.00 0.00 C ATOM 767 CD2 TYR A 49 3.792 8.945 -7.162 1.00 0.00 C ATOM 768 CE1 TYR A 49 3.135 11.589 -7.515 1.00 0.00 C ATOM 769 CE2 TYR A 49 2.520 9.369 -6.894 1.00 0.00 C ATOM 770 CZ TYR A 49 2.188 10.682 -7.068 1.00 0.00 C ATOM 771 OH TYR A 49 0.899 11.096 -6.783 1.00 0.00 O ATOM 0 H TYR A 49 7.768 11.220 -8.196 1.00 0.00 H new ATOM 0 HA TYR A 49 6.772 9.749 -5.893 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.461 9.627 -8.882 1.00 0.00 H new ATOM 0 HB3 TYR A 49 6.113 8.193 -7.938 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.167 11.847 -8.139 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.039 7.903 -7.021 1.00 0.00 H new ATOM 0 HE1 TYR A 49 2.874 12.628 -7.651 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.778 8.666 -6.545 1.00 0.00 H new ATOM 0 HH TYR A 49 0.566 10.612 -5.999 1.00 0.00 H new ATOM 781 N PHE A 50 8.384 7.891 -5.758 1.00 0.00 N ATOM 782 CA PHE A 50 9.386 6.853 -5.632 1.00 0.00 C ATOM 783 C PHE A 50 8.756 5.587 -5.070 1.00 0.00 C ATOM 784 O PHE A 50 7.883 5.656 -4.215 1.00 0.00 O ATOM 785 CB PHE A 50 10.566 7.319 -4.740 1.00 0.00 C ATOM 786 CG PHE A 50 10.241 7.520 -3.270 1.00 0.00 C ATOM 787 CD1 PHE A 50 9.572 8.655 -2.830 1.00 0.00 C ATOM 788 CD2 PHE A 50 10.630 6.573 -2.328 1.00 0.00 C ATOM 789 CE1 PHE A 50 9.299 8.836 -1.487 1.00 0.00 C ATOM 790 CE2 PHE A 50 10.355 6.751 -0.987 1.00 0.00 C ATOM 791 CZ PHE A 50 9.690 7.882 -0.565 1.00 0.00 C ATOM 0 H PHE A 50 7.754 7.977 -4.961 1.00 0.00 H new ATOM 0 HA PHE A 50 9.785 6.639 -6.623 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.369 6.586 -4.819 1.00 0.00 H new ATOM 0 HB3 PHE A 50 10.951 8.257 -5.140 1.00 0.00 H new ATOM 0 HD1 PHE A 50 9.262 9.403 -3.544 1.00 0.00 H new ATOM 0 HD2 PHE A 50 11.155 5.686 -2.651 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.780 9.724 -1.157 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.661 6.004 -0.269 1.00 0.00 H new ATOM 0 HZ PHE A 50 9.475 8.023 0.484 1.00 0.00 H new ATOM 801 N ARG A 51 9.154 4.460 -5.575 1.00 0.00 N ATOM 802 CA ARG A 51 8.689 3.198 -5.082 1.00 0.00 C ATOM 803 C ARG A 51 9.694 2.607 -4.115 1.00 0.00 C ATOM 804 O ARG A 51 10.892 2.567 -4.386 1.00 0.00 O ATOM 805 CB ARG A 51 8.354 2.235 -6.222 1.00 0.00 C ATOM 806 CG ARG A 51 9.360 2.203 -7.359 1.00 0.00 C ATOM 807 CD ARG A 51 9.009 1.130 -8.368 1.00 0.00 C ATOM 808 NE ARG A 51 9.317 -0.206 -7.858 1.00 0.00 N ATOM 809 CZ ARG A 51 8.760 -1.344 -8.266 1.00 0.00 C ATOM 810 NH1 ARG A 51 7.744 -1.346 -9.127 1.00 0.00 N ATOM 811 NH2 ARG A 51 9.219 -2.483 -7.795 1.00 0.00 N ATOM 0 H ARG A 51 9.816 4.388 -6.347 1.00 0.00 H new ATOM 0 HA ARG A 51 7.760 3.366 -4.537 1.00 0.00 H new ATOM 0 HB2 ARG A 51 8.262 1.229 -5.811 1.00 0.00 H new ATOM 0 HB3 ARG A 51 7.379 2.504 -6.628 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.387 3.175 -7.852 1.00 0.00 H new ATOM 0 HG3 ARG A 51 10.358 2.019 -6.961 1.00 0.00 H new ATOM 0 HD2 ARG A 51 7.949 1.192 -8.613 1.00 0.00 H new ATOM 0 HD3 ARG A 51 9.560 1.304 -9.292 1.00 0.00 H new ATOM 0 HE ARG A 51 10.022 -0.271 -7.124 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.378 -0.464 -9.487 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.331 -2.229 -9.427 1.00 0.00 H new ATOM 0 HH21 ARG A 51 9.990 -2.485 -7.128 1.00 0.00 H new ATOM 0 HH22 ARG A 51 8.804 -3.364 -8.097 1.00 0.00 H new ATOM 825 N HIS A 52 9.206 2.165 -3.002 1.00 0.00 N ATOM 826 CA HIS A 52 10.032 1.654 -1.932 1.00 0.00 C ATOM 827 C HIS A 52 9.333 0.431 -1.399 1.00 0.00 C ATOM 828 O HIS A 52 8.100 0.434 -1.332 1.00 0.00 O ATOM 829 CB HIS A 52 10.110 2.731 -0.830 1.00 0.00 C ATOM 830 CG HIS A 52 11.096 2.475 0.269 1.00 0.00 C ATOM 831 ND1 HIS A 52 10.869 1.613 1.318 1.00 0.00 N ATOM 832 CD2 HIS A 52 12.312 3.005 0.487 1.00 0.00 C ATOM 833 CE1 HIS A 52 11.899 1.624 2.124 1.00 0.00 C ATOM 834 NE2 HIS A 52 12.790 2.460 1.645 1.00 0.00 N ATOM 0 H HIS A 52 8.207 2.144 -2.797 1.00 0.00 H new ATOM 0 HA HIS A 52 11.040 1.409 -2.267 1.00 0.00 H new ATOM 0 HB2 HIS A 52 10.356 3.684 -1.298 1.00 0.00 H new ATOM 0 HB3 HIS A 52 9.121 2.840 -0.386 1.00 0.00 H new ATOM 0 HD1 HIS A 52 10.027 1.052 1.447 1.00 0.00 H new ATOM 0 HD2 HIS A 52 12.817 3.727 -0.137 1.00 0.00 H new ATOM 0 HE1 HIS A 52 11.999 1.044 3.029 1.00 0.00 H new ATOM 843 N LYS A 53 10.060 -0.625 -1.045 1.00 0.00 N ATOM 844 CA LYS A 53 9.368 -1.783 -0.531 1.00 0.00 C ATOM 845 C LYS A 53 8.819 -1.484 0.849 1.00 0.00 C ATOM 846 O LYS A 53 9.388 -0.678 1.601 1.00 0.00 O ATOM 847 CB LYS A 53 10.202 -3.084 -0.496 1.00 0.00 C ATOM 848 CG LYS A 53 11.245 -3.165 0.611 1.00 0.00 C ATOM 849 CD LYS A 53 11.726 -4.605 0.846 1.00 0.00 C ATOM 850 CE LYS A 53 10.572 -5.521 1.296 1.00 0.00 C ATOM 851 NZ LYS A 53 11.021 -6.873 1.673 1.00 0.00 N ATOM 0 H LYS A 53 11.076 -0.697 -1.102 1.00 0.00 H new ATOM 0 HA LYS A 53 8.563 -1.977 -1.239 1.00 0.00 H new ATOM 0 HB2 LYS A 53 9.521 -3.929 -0.392 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.706 -3.197 -1.456 1.00 0.00 H new ATOM 0 HG2 LYS A 53 12.097 -2.536 0.353 1.00 0.00 H new ATOM 0 HG3 LYS A 53 10.824 -2.768 1.535 1.00 0.00 H new ATOM 0 HD2 LYS A 53 12.166 -4.997 -0.071 1.00 0.00 H new ATOM 0 HD3 LYS A 53 12.511 -4.608 1.603 1.00 0.00 H new ATOM 0 HE2 LYS A 53 10.063 -5.064 2.144 1.00 0.00 H new ATOM 0 HE3 LYS A 53 9.842 -5.598 0.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 10.231 -7.542 1.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 11.803 -7.165 1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 11.346 -6.868 2.661 1.00 0.00 H new ATOM 865 N LEU A 54 7.740 -2.096 1.165 1.00 0.00 N ATOM 866 CA LEU A 54 7.114 -1.929 2.437 1.00 0.00 C ATOM 867 C LEU A 54 7.628 -3.061 3.311 1.00 0.00 C ATOM 868 O LEU A 54 8.404 -3.892 2.830 1.00 0.00 O ATOM 869 CB LEU A 54 5.591 -2.054 2.290 1.00 0.00 C ATOM 870 CG LEU A 54 4.937 -1.260 1.165 1.00 0.00 C ATOM 871 CD1 LEU A 54 3.449 -1.543 1.102 1.00 0.00 C ATOM 872 CD2 LEU A 54 5.182 0.215 1.360 1.00 0.00 C ATOM 0 H LEU A 54 7.252 -2.740 0.542 1.00 0.00 H new ATOM 0 HA LEU A 54 7.337 -0.951 2.864 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.350 -3.107 2.146 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.134 -1.748 3.231 1.00 0.00 H new ATOM 0 HG LEU A 54 5.383 -1.570 0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.003 -0.966 0.292 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.288 -2.606 0.922 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.985 -1.261 2.047 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.710 0.772 0.551 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.758 0.531 2.313 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.255 0.409 1.357 1.00 0.00 H new ATOM 884 N PRO A 55 7.286 -3.108 4.589 1.00 0.00 N ATOM 885 CA PRO A 55 7.630 -4.241 5.418 1.00 0.00 C ATOM 886 C PRO A 55 6.848 -5.450 4.919 1.00 0.00 C ATOM 887 O PRO A 55 5.690 -5.321 4.518 1.00 0.00 O ATOM 888 CB PRO A 55 7.168 -3.821 6.826 1.00 0.00 C ATOM 889 CG PRO A 55 7.000 -2.340 6.733 1.00 0.00 C ATOM 890 CD PRO A 55 6.555 -2.090 5.334 1.00 0.00 C ATOM 0 HA PRO A 55 8.687 -4.506 5.405 1.00 0.00 H new ATOM 0 HB2 PRO A 55 6.234 -4.311 7.101 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.904 -4.091 7.583 1.00 0.00 H new ATOM 0 HG2 PRO A 55 6.264 -1.980 7.452 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.935 -1.822 6.948 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.476 -2.202 5.224 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.807 -1.083 5.001 1.00 0.00 H new ATOM 898 N ASP A 56 7.454 -6.606 4.919 1.00 0.00 N ATOM 899 CA ASP A 56 6.783 -7.817 4.409 1.00 0.00 C ATOM 900 C ASP A 56 5.615 -8.193 5.313 1.00 0.00 C ATOM 901 O ASP A 56 4.645 -8.828 4.884 1.00 0.00 O ATOM 902 CB ASP A 56 7.757 -8.996 4.295 1.00 0.00 C ATOM 903 CG ASP A 56 8.970 -8.687 3.448 1.00 0.00 C ATOM 904 OD1 ASP A 56 8.836 -8.425 2.242 1.00 0.00 O ATOM 905 OD2 ASP A 56 10.099 -8.655 3.995 1.00 0.00 O ATOM 0 H ASP A 56 8.404 -6.756 5.259 1.00 0.00 H new ATOM 0 HA ASP A 56 6.409 -7.592 3.410 1.00 0.00 H new ATOM 0 HB2 ASP A 56 8.084 -9.287 5.293 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.233 -9.852 3.869 1.00 0.00 H new ATOM 910 N ASP A 57 5.711 -7.729 6.539 1.00 0.00 N ATOM 911 CA ASP A 57 4.743 -7.959 7.610 1.00 0.00 C ATOM 912 C ASP A 57 3.623 -6.886 7.612 1.00 0.00 C ATOM 913 O ASP A 57 2.647 -6.981 8.348 1.00 0.00 O ATOM 914 CB ASP A 57 5.528 -7.972 8.937 1.00 0.00 C ATOM 915 CG ASP A 57 4.693 -7.999 10.195 1.00 0.00 C ATOM 916 OD1 ASP A 57 3.970 -8.988 10.438 1.00 0.00 O ATOM 917 OD2 ASP A 57 4.811 -7.051 11.000 1.00 0.00 O ATOM 0 H ASP A 57 6.498 -7.154 6.839 1.00 0.00 H new ATOM 0 HA ASP A 57 4.234 -8.912 7.463 1.00 0.00 H new ATOM 0 HB2 ASP A 57 6.184 -8.842 8.940 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.168 -7.090 8.967 1.00 0.00 H new ATOM 922 N TYR A 58 3.761 -5.900 6.754 1.00 0.00 N ATOM 923 CA TYR A 58 2.797 -4.803 6.649 1.00 0.00 C ATOM 924 C TYR A 58 1.502 -5.324 5.992 1.00 0.00 C ATOM 925 O TYR A 58 1.568 -6.111 5.050 1.00 0.00 O ATOM 926 CB TYR A 58 3.455 -3.692 5.823 1.00 0.00 C ATOM 927 CG TYR A 58 2.669 -2.425 5.579 1.00 0.00 C ATOM 928 CD1 TYR A 58 2.653 -1.394 6.511 1.00 0.00 C ATOM 929 CD2 TYR A 58 1.983 -2.243 4.394 1.00 0.00 C ATOM 930 CE1 TYR A 58 1.961 -0.222 6.261 1.00 0.00 C ATOM 931 CE2 TYR A 58 1.301 -1.076 4.139 1.00 0.00 C ATOM 932 CZ TYR A 58 1.291 -0.073 5.068 1.00 0.00 C ATOM 933 OH TYR A 58 0.605 1.081 4.798 1.00 0.00 O ATOM 0 H TYR A 58 4.543 -5.827 6.103 1.00 0.00 H new ATOM 0 HA TYR A 58 2.525 -4.406 7.627 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.386 -3.416 6.317 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.721 -4.111 4.853 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.188 -1.509 7.442 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.982 -3.031 3.655 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.947 0.569 6.996 1.00 0.00 H new ATOM 0 HE2 TYR A 58 0.773 -0.952 3.205 1.00 0.00 H new ATOM 0 HH TYR A 58 0.998 1.822 5.305 1.00 0.00 H new ATOM 943 N PRO A 59 0.322 -4.948 6.507 1.00 0.00 N ATOM 944 CA PRO A 59 -0.941 -5.429 5.987 1.00 0.00 C ATOM 945 C PRO A 59 -1.531 -4.575 4.847 1.00 0.00 C ATOM 946 O PRO A 59 -1.862 -3.392 5.024 1.00 0.00 O ATOM 947 CB PRO A 59 -1.849 -5.401 7.214 1.00 0.00 C ATOM 948 CG PRO A 59 -1.312 -4.302 8.077 1.00 0.00 C ATOM 949 CD PRO A 59 0.122 -4.052 7.653 1.00 0.00 C ATOM 0 HA PRO A 59 -0.827 -6.411 5.527 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.885 -5.210 6.933 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -1.832 -6.357 7.738 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -1.909 -3.397 7.962 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.358 -4.583 9.129 1.00 0.00 H new ATOM 0 HD2 PRO A 59 0.279 -3.010 7.375 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.820 -4.276 8.460 1.00 0.00 H new ATOM 957 N ILE A 60 -1.624 -5.181 3.692 1.00 0.00 N ATOM 958 CA ILE A 60 -2.277 -4.609 2.529 1.00 0.00 C ATOM 959 C ILE A 60 -3.199 -5.646 1.924 1.00 0.00 C ATOM 960 O ILE A 60 -4.431 -5.438 1.918 1.00 0.00 O ATOM 961 CB ILE A 60 -1.308 -4.029 1.438 1.00 0.00 C ATOM 962 CG1 ILE A 60 -0.206 -5.026 1.045 1.00 0.00 C ATOM 963 CG2 ILE A 60 -0.718 -2.710 1.893 1.00 0.00 C ATOM 964 CD1 ILE A 60 0.687 -4.546 -0.086 1.00 0.00 C ATOM 965 OXT ILE A 60 -2.712 -6.733 1.542 1.00 0.00 O ATOM 0 H ILE A 60 -1.240 -6.111 3.523 1.00 0.00 H new ATOM 0 HA ILE A 60 -2.835 -3.744 2.886 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.901 -3.850 0.541 1.00 0.00 H new ATOM 0 HG12 ILE A 60 0.412 -5.232 1.919 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -0.670 -5.968 0.753 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.050 -2.325 1.123 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -1.521 -1.993 2.068 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -0.159 -2.861 2.816 1.00 0.00 H new ATOM 0 HD11 ILE A 60 1.438 -5.305 -0.304 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.083 -4.367 -0.976 1.00 0.00 H new ATOM 0 HD13 ILE A 60 1.181 -3.620 0.209 1.00 0.00 H new