USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 509 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 63 GLN : amide:sc= -0.0896 X(o=-0.86,f=-0.84) USER MOD Set 1.2: A 66 GLN : amide:sc= -0.77 X(o=-0.86,f=-1.2) USER MOD Set 2.1: A 26 HIS : no HD1:sc= -0.063 K(o=-1.1,f=-3.5) USER MOD Set 2.2: A 48 GLN : amide:sc= -1 K(o=-1.1,f=-5.1!) USER MOD Single : A 11 SER OG : rot -12:sc= 1.02 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0335 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.491 K(o=0.49,f=-7.3!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.115 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.0026 USER MOD Single : A 43 THR OG1 : rot -69:sc= 0.632 USER MOD Single : A 55 GLN : amide:sc= -0.429 X(o=-0.43,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.335 9.022 3.745 1.00 73.40 N ATOM 88 CA CYS A 8 3.047 8.670 4.265 1.00 72.20 C ATOM 89 C CYS A 8 1.922 9.153 3.329 1.00 1.22 C ATOM 90 O CYS A 8 2.186 9.733 2.266 1.00 74.03 O ATOM 91 CB CYS A 8 2.885 9.230 5.687 1.00 35.34 C ATOM 92 SG CYS A 8 1.364 8.722 6.560 1.00 20.33 S ATOM 0 HA CYS A 8 2.972 7.584 4.318 1.00 72.20 H new ATOM 0 HB2 CYS A 8 3.745 8.921 6.281 1.00 35.34 H new ATOM 0 HB3 CYS A 8 2.908 10.319 5.635 1.00 35.34 H new ATOM 97 N CYS A 9 0.695 8.915 3.732 1.00 54.31 N ATOM 98 CA CYS A 9 -0.478 9.254 2.968 1.00 12.13 C ATOM 99 C CYS A 9 -0.911 10.670 3.171 1.00 32.31 C ATOM 100 O CYS A 9 -0.463 11.357 4.091 1.00 23.31 O ATOM 101 CB CYS A 9 -1.627 8.346 3.368 1.00 4.23 C ATOM 102 SG CYS A 9 -1.357 6.629 2.938 1.00 2.01 S ATOM 0 H CYS A 9 0.482 8.468 4.624 1.00 54.31 H new ATOM 0 HA CYS A 9 -0.216 9.125 1.918 1.00 12.13 H new ATOM 0 HB2 CYS A 9 -1.784 8.423 4.444 1.00 4.23 H new ATOM 0 HB3 CYS A 9 -2.541 8.694 2.886 1.00 4.23 H new ATOM 107 N LEU A 10 -1.782 11.101 2.299 1.00 32.02 N ATOM 108 CA LEU A 10 -2.426 12.369 2.406 1.00 74.12 C ATOM 109 C LEU A 10 -3.830 12.116 2.897 1.00 44.20 C ATOM 110 O LEU A 10 -4.255 12.673 3.906 1.00 63.42 O ATOM 111 CB LEU A 10 -2.462 13.135 1.050 1.00 11.33 C ATOM 112 CG LEU A 10 -1.119 13.628 0.449 1.00 23.21 C ATOM 113 CD1 LEU A 10 -0.378 14.525 1.420 1.00 1.03 C ATOM 114 CD2 LEU A 10 -0.233 12.479 -0.026 1.00 34.41 C ATOM 0 H LEU A 10 -2.065 10.564 1.479 1.00 32.02 H new ATOM 0 HA LEU A 10 -1.866 12.999 3.097 1.00 74.12 H new ATOM 0 HB2 LEU A 10 -2.938 12.487 0.314 1.00 11.33 H new ATOM 0 HB3 LEU A 10 -3.109 14.003 1.175 1.00 11.33 H new ATOM 0 HG LEU A 10 -1.370 14.217 -0.433 1.00 23.21 H new ATOM 0 HD11 LEU A 10 0.559 14.854 0.969 1.00 1.03 H new ATOM 0 HD12 LEU A 10 -0.993 15.394 1.654 1.00 1.03 H new ATOM 0 HD13 LEU A 10 -0.166 13.973 2.336 1.00 1.03 H new ATOM 0 HD21 LEU A 10 0.693 12.880 -0.437 1.00 34.41 H new ATOM 0 HD22 LEU A 10 -0.003 11.825 0.815 1.00 34.41 H new ATOM 0 HD23 LEU A 10 -0.756 11.911 -0.795 1.00 34.41 H new ATOM 126 N SER A 11 -4.540 11.232 2.196 1.00 14.11 N ATOM 127 CA SER A 11 -5.911 10.849 2.527 1.00 61.41 C ATOM 128 C SER A 11 -6.241 9.628 1.703 1.00 21.24 C ATOM 129 O SER A 11 -5.393 9.168 0.942 1.00 12.02 O ATOM 130 CB SER A 11 -6.906 11.981 2.174 1.00 15.43 C ATOM 131 OG SER A 11 -6.639 13.186 2.896 1.00 23.11 O ATOM 0 H SER A 11 -4.174 10.756 1.372 1.00 14.11 H new ATOM 0 HA SER A 11 -5.993 10.652 3.596 1.00 61.41 H new ATOM 0 HB2 SER A 11 -6.857 12.183 1.104 1.00 15.43 H new ATOM 0 HB3 SER A 11 -7.922 11.649 2.390 1.00 15.43 H new ATOM 0 HG SER A 11 -5.994 13.003 3.611 1.00 23.11 H new ATOM 137 N VAL A 12 -7.421 9.081 1.853 1.00 33.11 N ATOM 138 CA VAL A 12 -7.845 8.006 0.991 1.00 41.23 C ATOM 139 C VAL A 12 -9.255 8.326 0.543 1.00 52.42 C ATOM 140 O VAL A 12 -9.997 8.999 1.267 1.00 51.30 O ATOM 141 CB VAL A 12 -7.811 6.576 1.669 1.00 21.02 C ATOM 142 CG1 VAL A 12 -6.539 6.341 2.453 1.00 52.30 C ATOM 143 CG2 VAL A 12 -9.037 6.252 2.496 1.00 72.15 C ATOM 0 H VAL A 12 -8.102 9.360 2.559 1.00 33.11 H new ATOM 0 HA VAL A 12 -7.143 7.945 0.159 1.00 41.23 H new ATOM 0 HB VAL A 12 -7.824 5.875 0.834 1.00 21.02 H new ATOM 0 HG11 VAL A 12 -6.565 5.346 2.898 1.00 52.30 H new ATOM 0 HG12 VAL A 12 -5.681 6.418 1.785 1.00 52.30 H new ATOM 0 HG13 VAL A 12 -6.454 7.089 3.241 1.00 52.30 H new ATOM 0 HG21 VAL A 12 -8.934 5.255 2.925 1.00 72.15 H new ATOM 0 HG22 VAL A 12 -9.139 6.983 3.298 1.00 72.15 H new ATOM 0 HG23 VAL A 12 -9.923 6.284 1.861 1.00 72.15 H new ATOM 153 N THR A 13 -9.608 7.914 -0.625 1.00 32.02 N ATOM 154 CA THR A 13 -10.951 8.123 -1.105 1.00 13.13 C ATOM 155 C THR A 13 -11.796 6.882 -0.736 1.00 53.51 C ATOM 156 O THR A 13 -11.264 5.957 -0.094 1.00 12.14 O ATOM 157 CB THR A 13 -10.978 8.470 -2.642 1.00 1.24 C ATOM 158 OG1 THR A 13 -12.304 8.778 -3.093 1.00 5.14 O ATOM 159 CG2 THR A 13 -10.424 7.352 -3.477 1.00 51.41 C ATOM 0 H THR A 13 -8.991 7.428 -1.276 1.00 32.02 H new ATOM 0 HA THR A 13 -11.392 8.995 -0.621 1.00 13.13 H new ATOM 0 HB THR A 13 -10.346 9.350 -2.765 1.00 1.24 H new ATOM 0 HG1 THR A 13 -12.283 8.990 -4.050 1.00 5.14 H new ATOM 0 HG21 THR A 13 -10.461 7.632 -4.530 1.00 51.41 H new ATOM 0 HG22 THR A 13 -9.391 7.160 -3.188 1.00 51.41 H new ATOM 0 HG23 THR A 13 -11.018 6.452 -3.320 1.00 51.41 H new ATOM 167 N GLN A 14 -13.088 6.886 -1.072 1.00 1.24 N ATOM 168 CA GLN A 14 -14.013 5.798 -0.744 1.00 12.25 C ATOM 169 C GLN A 14 -13.413 4.427 -1.096 1.00 41.01 C ATOM 170 O GLN A 14 -13.071 3.638 -0.202 1.00 74.24 O ATOM 171 CB GLN A 14 -15.350 6.028 -1.462 1.00 52.30 C ATOM 172 CG GLN A 14 -16.392 4.958 -1.218 1.00 13.32 C ATOM 173 CD GLN A 14 -17.701 5.252 -1.911 1.00 31.33 C ATOM 174 OE1 GLN A 14 -17.736 5.899 -2.961 1.00 23.23 O ATOM 175 NE2 GLN A 14 -18.775 4.778 -1.352 1.00 23.42 N ATOM 0 H GLN A 14 -13.526 7.652 -1.584 1.00 1.24 H new ATOM 0 HA GLN A 14 -14.189 5.797 0.332 1.00 12.25 H new ATOM 0 HB2 GLN A 14 -15.755 6.989 -1.146 1.00 52.30 H new ATOM 0 HB3 GLN A 14 -15.164 6.097 -2.534 1.00 52.30 H new ATOM 0 HG2 GLN A 14 -16.009 3.998 -1.565 1.00 13.32 H new ATOM 0 HG3 GLN A 14 -16.566 4.863 -0.146 1.00 13.32 H new ATOM 0 HE21 GLN A 14 -18.706 4.248 -0.484 1.00 23.42 H new ATOM 0 HE22 GLN A 14 -19.686 4.937 -1.782 1.00 23.42 H new ATOM 184 N LYS A 15 -13.284 4.147 -2.372 1.00 2.43 N ATOM 185 CA LYS A 15 -12.650 2.976 -2.836 1.00 3.05 C ATOM 186 C LYS A 15 -11.661 3.337 -3.946 1.00 3.24 C ATOM 187 O LYS A 15 -11.984 3.271 -5.131 1.00 64.43 O ATOM 188 CB LYS A 15 -13.679 1.959 -3.268 1.00 61.32 C ATOM 189 CG LYS A 15 -14.480 1.408 -2.091 1.00 71.53 C ATOM 190 CD LYS A 15 -15.544 0.388 -2.478 1.00 34.13 C ATOM 191 CE LYS A 15 -14.950 -0.885 -3.057 1.00 54.35 C ATOM 192 NZ LYS A 15 -15.993 -1.913 -3.274 1.00 22.25 N ATOM 0 H LYS A 15 -13.630 4.752 -3.117 1.00 2.43 H new ATOM 0 HA LYS A 15 -12.079 2.513 -2.031 1.00 3.05 H new ATOM 0 HB2 LYS A 15 -14.360 2.417 -3.985 1.00 61.32 H new ATOM 0 HB3 LYS A 15 -13.181 1.137 -3.782 1.00 61.32 H new ATOM 0 HG2 LYS A 15 -13.792 0.947 -1.383 1.00 71.53 H new ATOM 0 HG3 LYS A 15 -14.961 2.238 -1.574 1.00 71.53 H new ATOM 0 HD2 LYS A 15 -16.140 0.140 -1.600 1.00 34.13 H new ATOM 0 HD3 LYS A 15 -16.221 0.833 -3.207 1.00 34.13 H new ATOM 0 HE2 LYS A 15 -14.454 -0.661 -4.002 1.00 54.35 H new ATOM 0 HE3 LYS A 15 -14.188 -1.274 -2.382 1.00 54.35 H new ATOM 0 HZ1 LYS A 15 -15.558 -2.771 -3.670 1.00 22.25 H new ATOM 0 HZ2 LYS A 15 -16.448 -2.142 -2.368 1.00 22.25 H new ATOM 0 HZ3 LYS A 15 -16.707 -1.549 -3.937 1.00 22.25 H new ATOM 206 N PRO A 16 -10.456 3.809 -3.529 1.00 43.31 N ATOM 207 CA PRO A 16 -9.411 4.365 -4.405 1.00 70.11 C ATOM 208 C PRO A 16 -9.085 3.645 -5.723 1.00 64.51 C ATOM 209 O PRO A 16 -9.595 4.030 -6.788 1.00 5.41 O ATOM 210 CB PRO A 16 -8.175 4.474 -3.505 1.00 54.54 C ATOM 211 CG PRO A 16 -8.560 3.855 -2.210 1.00 23.23 C ATOM 212 CD PRO A 16 -10.023 3.881 -2.125 1.00 45.23 C ATOM 0 HA PRO A 16 -9.787 5.309 -4.800 1.00 70.11 H new ATOM 0 HB2 PRO A 16 -7.323 3.958 -3.947 1.00 54.54 H new ATOM 0 HB3 PRO A 16 -7.881 5.515 -3.369 1.00 54.54 H new ATOM 0 HG2 PRO A 16 -8.191 2.831 -2.150 1.00 23.23 H new ATOM 0 HG3 PRO A 16 -8.118 4.402 -1.377 1.00 23.23 H new ATOM 0 HD2 PRO A 16 -10.405 3.041 -1.545 1.00 45.23 H new ATOM 0 HD3 PRO A 16 -10.380 4.791 -1.642 1.00 45.23 H new ATOM 220 N ILE A 17 -8.253 2.622 -5.672 1.00 53.42 N ATOM 221 CA ILE A 17 -7.777 1.982 -6.893 1.00 45.40 C ATOM 222 C ILE A 17 -7.766 0.481 -6.732 1.00 0.15 C ATOM 223 O ILE A 17 -7.729 -0.012 -5.616 1.00 35.42 O ATOM 224 CB ILE A 17 -6.322 2.454 -7.333 1.00 72.33 C ATOM 225 CG1 ILE A 17 -5.191 2.030 -6.341 1.00 12.11 C ATOM 226 CG2 ILE A 17 -6.270 3.951 -7.596 1.00 71.30 C ATOM 227 CD1 ILE A 17 -5.274 2.628 -4.951 1.00 50.34 C ATOM 0 H ILE A 17 -7.893 2.216 -4.808 1.00 53.42 H new ATOM 0 HA ILE A 17 -8.474 2.285 -7.674 1.00 45.40 H new ATOM 0 HB ILE A 17 -6.124 1.927 -8.267 1.00 72.33 H new ATOM 0 HG12 ILE A 17 -5.202 0.944 -6.250 1.00 12.11 H new ATOM 0 HG13 ILE A 17 -4.230 2.304 -6.777 1.00 12.11 H new ATOM 0 HG21 ILE A 17 -5.260 4.233 -7.894 1.00 71.30 H new ATOM 0 HG22 ILE A 17 -6.968 4.205 -8.394 1.00 71.30 H new ATOM 0 HG23 ILE A 17 -6.545 4.490 -6.689 1.00 71.30 H new ATOM 0 HD11 ILE A 17 -4.441 2.266 -4.349 1.00 50.34 H new ATOM 0 HD12 ILE A 17 -5.227 3.715 -5.019 1.00 50.34 H new ATOM 0 HD13 ILE A 17 -6.214 2.334 -4.484 1.00 50.34 H new ATOM 239 N PRO A 18 -7.799 -0.270 -7.842 1.00 22.33 N ATOM 240 CA PRO A 18 -7.754 -1.721 -7.804 1.00 62.10 C ATOM 241 C PRO A 18 -6.412 -2.221 -7.284 1.00 34.43 C ATOM 242 O PRO A 18 -5.353 -1.735 -7.690 1.00 32.15 O ATOM 243 CB PRO A 18 -7.908 -2.141 -9.273 1.00 13.04 C ATOM 244 CG PRO A 18 -8.384 -0.929 -9.989 1.00 51.14 C ATOM 245 CD PRO A 18 -7.878 0.238 -9.222 1.00 34.44 C ATOM 0 HA PRO A 18 -8.522 -2.128 -7.147 1.00 62.10 H new ATOM 0 HB2 PRO A 18 -6.960 -2.490 -9.682 1.00 13.04 H new ATOM 0 HB3 PRO A 18 -8.620 -2.960 -9.374 1.00 13.04 H new ATOM 0 HG2 PRO A 18 -8.011 -0.912 -11.013 1.00 51.14 H new ATOM 0 HG3 PRO A 18 -9.472 -0.914 -10.046 1.00 51.14 H new ATOM 0 HD2 PRO A 18 -6.904 0.567 -9.586 1.00 34.44 H new ATOM 0 HD3 PRO A 18 -8.551 1.092 -9.298 1.00 34.44 H new ATOM 253 N GLY A 19 -6.455 -3.212 -6.422 1.00 41.11 N ATOM 254 CA GLY A 19 -5.232 -3.780 -5.871 1.00 22.14 C ATOM 255 C GLY A 19 -4.548 -4.702 -6.847 1.00 31.45 C ATOM 256 O GLY A 19 -3.542 -5.321 -6.550 1.00 1.51 O ATOM 0 H GLY A 19 -7.316 -3.644 -6.085 1.00 41.11 H new ATOM 0 HA2 GLY A 19 -4.551 -2.975 -5.594 1.00 22.14 H new ATOM 0 HA3 GLY A 19 -5.466 -4.328 -4.958 1.00 22.14 H new ATOM 260 N TYR A 20 -5.128 -4.814 -7.987 1.00 72.23 N ATOM 261 CA TYR A 20 -4.582 -5.555 -9.057 1.00 10.44 C ATOM 262 C TYR A 20 -3.441 -4.763 -9.742 1.00 12.32 C ATOM 263 O TYR A 20 -2.508 -5.355 -10.281 1.00 55.44 O ATOM 264 CB TYR A 20 -5.713 -5.902 -10.042 1.00 63.04 C ATOM 265 CG TYR A 20 -5.244 -6.432 -11.372 1.00 33.31 C ATOM 266 CD1 TYR A 20 -4.991 -7.772 -11.556 1.00 54.00 C ATOM 267 CD2 TYR A 20 -5.027 -5.572 -12.433 1.00 11.41 C ATOM 268 CE1 TYR A 20 -4.535 -8.253 -12.767 1.00 73.12 C ATOM 269 CE2 TYR A 20 -4.567 -6.033 -13.644 1.00 44.22 C ATOM 270 CZ TYR A 20 -4.320 -7.378 -13.809 1.00 33.40 C ATOM 271 OH TYR A 20 -3.844 -7.845 -15.020 1.00 15.32 O ATOM 0 H TYR A 20 -6.024 -4.377 -8.204 1.00 72.23 H new ATOM 0 HA TYR A 20 -4.143 -6.481 -8.687 1.00 10.44 H new ATOM 0 HB2 TYR A 20 -6.365 -6.643 -9.580 1.00 63.04 H new ATOM 0 HB3 TYR A 20 -6.315 -5.010 -10.213 1.00 63.04 H new ATOM 0 HD1 TYR A 20 -5.152 -8.459 -10.739 1.00 54.00 H new ATOM 0 HD2 TYR A 20 -5.223 -4.517 -12.308 1.00 11.41 H new ATOM 0 HE1 TYR A 20 -4.348 -9.309 -12.897 1.00 73.12 H new ATOM 0 HE2 TYR A 20 -4.401 -5.345 -14.460 1.00 44.22 H new ATOM 0 HH TYR A 20 -3.750 -7.096 -15.645 1.00 15.32 H new ATOM 281 N ILE A 21 -3.504 -3.435 -9.688 1.00 23.24 N ATOM 282 CA ILE A 21 -2.501 -2.605 -10.381 1.00 23.43 C ATOM 283 C ILE A 21 -1.409 -2.115 -9.432 1.00 0.53 C ATOM 284 O ILE A 21 -0.570 -1.288 -9.805 1.00 0.10 O ATOM 285 CB ILE A 21 -3.133 -1.384 -11.111 1.00 60.31 C ATOM 286 CG1 ILE A 21 -3.833 -0.445 -10.115 1.00 54.30 C ATOM 287 CG2 ILE A 21 -4.097 -1.851 -12.198 1.00 72.31 C ATOM 288 CD1 ILE A 21 -4.418 0.799 -10.747 1.00 13.44 C ATOM 0 H ILE A 21 -4.220 -2.911 -9.185 1.00 23.24 H new ATOM 0 HA ILE A 21 -2.054 -3.258 -11.130 1.00 23.43 H new ATOM 0 HB ILE A 21 -2.331 -0.819 -11.587 1.00 60.31 H new ATOM 0 HG12 ILE A 21 -4.630 -0.994 -9.613 1.00 54.30 H new ATOM 0 HG13 ILE A 21 -3.118 -0.148 -9.348 1.00 54.30 H new ATOM 0 HG21 ILE A 21 -4.529 -0.984 -12.698 1.00 72.31 H new ATOM 0 HG22 ILE A 21 -3.558 -2.458 -12.926 1.00 72.31 H new ATOM 0 HG23 ILE A 21 -4.893 -2.445 -11.748 1.00 72.31 H new ATOM 0 HD11 ILE A 21 -4.894 1.408 -9.978 1.00 13.44 H new ATOM 0 HD12 ILE A 21 -3.624 1.372 -11.225 1.00 13.44 H new ATOM 0 HD13 ILE A 21 -5.159 0.514 -11.494 1.00 13.44 H new ATOM 300 N VAL A 22 -1.411 -2.624 -8.226 1.00 42.15 N ATOM 301 CA VAL A 22 -0.415 -2.243 -7.259 1.00 0.00 C ATOM 302 C VAL A 22 0.748 -3.238 -7.244 1.00 32.13 C ATOM 303 O VAL A 22 0.551 -4.449 -7.355 1.00 14.55 O ATOM 304 CB VAL A 22 -1.014 -1.977 -5.848 1.00 11.01 C ATOM 305 CG1 VAL A 22 -1.773 -3.152 -5.321 1.00 34.31 C ATOM 306 CG2 VAL A 22 0.052 -1.558 -4.879 1.00 70.11 C ATOM 0 H VAL A 22 -2.093 -3.304 -7.891 1.00 42.15 H new ATOM 0 HA VAL A 22 -0.006 -1.283 -7.575 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.724 -1.158 -5.959 1.00 11.01 H new ATOM 0 HG11 VAL A 22 -2.171 -2.915 -4.334 1.00 34.31 H new ATOM 0 HG12 VAL A 22 -2.595 -3.387 -5.997 1.00 34.31 H new ATOM 0 HG13 VAL A 22 -1.107 -4.012 -5.247 1.00 34.31 H new ATOM 0 HG21 VAL A 22 -0.395 -1.379 -3.901 1.00 70.11 H new ATOM 0 HG22 VAL A 22 0.800 -2.347 -4.797 1.00 70.11 H new ATOM 0 HG23 VAL A 22 0.527 -0.643 -5.234 1.00 70.11 H new ATOM 316 N ARG A 23 1.946 -2.702 -7.155 1.00 64.41 N ATOM 317 CA ARG A 23 3.168 -3.466 -7.239 1.00 63.44 C ATOM 318 C ARG A 23 3.585 -3.876 -5.816 1.00 31.04 C ATOM 319 O ARG A 23 3.748 -5.058 -5.514 1.00 71.22 O ATOM 320 CB ARG A 23 4.227 -2.534 -7.858 1.00 21.14 C ATOM 321 CG ARG A 23 5.370 -3.202 -8.613 1.00 31.21 C ATOM 322 CD ARG A 23 6.270 -4.050 -7.749 1.00 61.52 C ATOM 323 NE ARG A 23 7.394 -4.574 -8.527 1.00 53.41 N ATOM 324 CZ ARG A 23 8.588 -4.906 -8.030 1.00 35.01 C ATOM 325 NH1 ARG A 23 8.814 -4.839 -6.717 1.00 34.12 N ATOM 326 NH2 ARG A 23 9.552 -5.315 -8.848 1.00 53.52 N ATOM 0 H ARG A 23 2.099 -1.703 -7.020 1.00 64.41 H new ATOM 0 HA ARG A 23 3.052 -4.366 -7.842 1.00 63.44 H new ATOM 0 HB2 ARG A 23 3.722 -1.851 -8.541 1.00 21.14 H new ATOM 0 HB3 ARG A 23 4.655 -1.928 -7.060 1.00 21.14 H new ATOM 0 HG2 ARG A 23 4.953 -3.825 -9.404 1.00 31.21 H new ATOM 0 HG3 ARG A 23 5.970 -2.431 -9.097 1.00 31.21 H new ATOM 0 HD2 ARG A 23 6.644 -3.457 -6.914 1.00 61.52 H new ATOM 0 HD3 ARG A 23 5.700 -4.876 -7.323 1.00 61.52 H new ATOM 0 HE ARG A 23 7.254 -4.695 -9.530 1.00 53.41 H new ATOM 0 HH11 ARG A 23 8.073 -4.533 -6.087 1.00 34.12 H new ATOM 0 HH12 ARG A 23 9.728 -5.094 -6.343 1.00 34.12 H new ATOM 0 HH21 ARG A 23 9.378 -5.374 -9.851 1.00 53.52 H new ATOM 0 HH22 ARG A 23 10.466 -5.570 -8.473 1.00 53.52 H new ATOM 340 N ASN A 24 3.730 -2.873 -4.962 1.00 13.31 N ATOM 341 CA ASN A 24 4.061 -3.039 -3.543 1.00 33.23 C ATOM 342 C ASN A 24 3.368 -1.963 -2.761 1.00 54.51 C ATOM 343 O ASN A 24 2.762 -1.066 -3.349 1.00 73.31 O ATOM 344 CB ASN A 24 5.584 -2.998 -3.246 1.00 43.44 C ATOM 345 CG ASN A 24 6.339 -4.248 -3.664 1.00 55.44 C ATOM 346 OD1 ASN A 24 6.867 -4.343 -4.769 1.00 25.32 O ATOM 347 ND2 ASN A 24 6.414 -5.210 -2.767 1.00 73.14 N ATOM 0 H ASN A 24 3.620 -1.897 -5.237 1.00 13.31 H new ATOM 0 HA ASN A 24 3.721 -4.032 -3.248 1.00 33.23 H new ATOM 0 HB2 ASN A 24 6.018 -2.138 -3.756 1.00 43.44 H new ATOM 0 HB3 ASN A 24 5.729 -2.841 -2.177 1.00 43.44 H new ATOM 0 HD21 ASN A 24 6.923 -6.068 -2.980 1.00 73.14 H new ATOM 0 HD22 ASN A 24 5.963 -5.097 -1.859 1.00 73.14 H new ATOM 354 N PHE A 25 3.453 -2.017 -1.467 1.00 71.20 N ATOM 355 CA PHE A 25 2.762 -1.055 -0.648 1.00 52.35 C ATOM 356 C PHE A 25 3.623 -0.649 0.526 1.00 61.30 C ATOM 357 O PHE A 25 4.664 -1.247 0.779 1.00 43.12 O ATOM 358 CB PHE A 25 1.432 -1.655 -0.118 1.00 60.43 C ATOM 359 CG PHE A 25 1.606 -2.824 0.829 1.00 63.14 C ATOM 360 CD1 PHE A 25 1.917 -4.079 0.354 1.00 62.12 C ATOM 361 CD2 PHE A 25 1.470 -2.649 2.197 1.00 54.54 C ATOM 362 CE1 PHE A 25 2.085 -5.136 1.210 1.00 12.40 C ATOM 363 CE2 PHE A 25 1.637 -3.704 3.064 1.00 11.14 C ATOM 364 CZ PHE A 25 1.947 -4.951 2.570 1.00 34.33 C ATOM 0 H PHE A 25 3.991 -2.713 -0.951 1.00 71.20 H new ATOM 0 HA PHE A 25 2.547 -0.179 -1.260 1.00 52.35 H new ATOM 0 HB2 PHE A 25 0.871 -0.871 0.391 1.00 60.43 H new ATOM 0 HB3 PHE A 25 0.829 -1.978 -0.967 1.00 60.43 H new ATOM 0 HD1 PHE A 25 2.030 -4.232 -0.709 1.00 62.12 H new ATOM 0 HD2 PHE A 25 1.230 -1.671 2.588 1.00 54.54 H new ATOM 0 HE1 PHE A 25 2.325 -6.114 0.820 1.00 12.40 H new ATOM 0 HE2 PHE A 25 1.525 -3.555 4.128 1.00 11.14 H new ATOM 0 HZ PHE A 25 2.082 -5.783 3.246 1.00 34.33 H new ATOM 374 N HIS A 26 3.196 0.371 1.213 1.00 20.45 N ATOM 375 CA HIS A 26 3.794 0.776 2.467 1.00 33.11 C ATOM 376 C HIS A 26 2.655 0.900 3.419 1.00 63.42 C ATOM 377 O HIS A 26 1.650 1.541 3.087 1.00 52.31 O ATOM 378 CB HIS A 26 4.532 2.143 2.400 1.00 21.14 C ATOM 379 CG HIS A 26 5.651 2.243 1.415 1.00 72.10 C ATOM 380 ND1 HIS A 26 5.757 3.269 0.499 1.00 11.10 N ATOM 381 CD2 HIS A 26 6.739 1.473 1.229 1.00 15.32 C ATOM 382 CE1 HIS A 26 6.846 3.121 -0.197 1.00 10.42 C ATOM 383 NE2 HIS A 26 7.469 2.043 0.220 1.00 3.45 N ATOM 0 H HIS A 26 2.414 0.957 0.921 1.00 20.45 H new ATOM 0 HA HIS A 26 4.548 0.044 2.757 1.00 33.11 H new ATOM 0 HB2 HIS A 26 3.800 2.916 2.166 1.00 21.14 H new ATOM 0 HB3 HIS A 26 4.927 2.368 3.391 1.00 21.14 H new ATOM 0 HD2 HIS A 26 6.989 0.574 1.773 1.00 15.32 H new ATOM 0 HE1 HIS A 26 7.182 3.776 -0.987 1.00 10.42 H new ATOM 0 HE2 HIS A 26 8.352 1.688 -0.147 1.00 3.45 H new ATOM 392 N TYR A 27 2.757 0.287 4.553 1.00 25.33 N ATOM 393 CA TYR A 27 1.705 0.348 5.503 1.00 0.24 C ATOM 394 C TYR A 27 2.048 1.427 6.509 1.00 64.11 C ATOM 395 O TYR A 27 2.971 1.276 7.289 1.00 64.55 O ATOM 396 CB TYR A 27 1.553 -1.005 6.176 1.00 12.02 C ATOM 397 CG TYR A 27 0.228 -1.175 6.823 1.00 24.45 C ATOM 398 CD1 TYR A 27 -0.898 -1.169 6.042 1.00 13.13 C ATOM 399 CD2 TYR A 27 0.089 -1.349 8.185 1.00 24.30 C ATOM 400 CE1 TYR A 27 -2.140 -1.326 6.575 1.00 52.13 C ATOM 401 CE2 TYR A 27 -1.165 -1.512 8.745 1.00 43.31 C ATOM 402 CZ TYR A 27 -2.278 -1.499 7.928 1.00 23.21 C ATOM 403 OH TYR A 27 -3.533 -1.661 8.468 1.00 43.33 O ATOM 0 H TYR A 27 3.565 -0.264 4.841 1.00 25.33 H new ATOM 0 HA TYR A 27 0.756 0.590 5.024 1.00 0.24 H new ATOM 0 HB2 TYR A 27 1.696 -1.793 5.436 1.00 12.02 H new ATOM 0 HB3 TYR A 27 2.337 -1.125 6.924 1.00 12.02 H new ATOM 0 HD1 TYR A 27 -0.797 -1.036 4.975 1.00 13.13 H new ATOM 0 HD2 TYR A 27 0.965 -1.358 8.817 1.00 24.30 H new ATOM 0 HE1 TYR A 27 -3.011 -1.314 5.937 1.00 52.13 H new ATOM 0 HE2 TYR A 27 -1.273 -1.648 9.811 1.00 43.31 H new ATOM 0 HH TYR A 27 -3.459 -1.773 9.439 1.00 43.33 H new ATOM 413 N LEU A 28 1.331 2.509 6.459 1.00 2.44 N ATOM 414 CA LEU A 28 1.615 3.672 7.279 1.00 43.11 C ATOM 415 C LEU A 28 0.744 3.704 8.503 1.00 60.42 C ATOM 416 O LEU A 28 -0.476 3.776 8.408 1.00 60.40 O ATOM 417 CB LEU A 28 1.396 4.980 6.481 1.00 63.04 C ATOM 418 CG LEU A 28 2.391 5.355 5.373 1.00 53.33 C ATOM 419 CD1 LEU A 28 3.789 5.594 5.926 1.00 41.10 C ATOM 420 CD2 LEU A 28 2.431 4.336 4.278 1.00 20.43 C ATOM 0 H LEU A 28 0.523 2.621 5.846 1.00 2.44 H new ATOM 0 HA LEU A 28 2.659 3.598 7.582 1.00 43.11 H new ATOM 0 HB2 LEU A 28 0.406 4.927 6.029 1.00 63.04 H new ATOM 0 HB3 LEU A 28 1.376 5.802 7.197 1.00 63.04 H new ATOM 0 HG LEU A 28 2.030 6.289 4.944 1.00 53.33 H new ATOM 0 HD11 LEU A 28 4.463 5.857 5.111 1.00 41.10 H new ATOM 0 HD12 LEU A 28 3.760 6.409 6.649 1.00 41.10 H new ATOM 0 HD13 LEU A 28 4.147 4.688 6.415 1.00 41.10 H new ATOM 0 HD21 LEU A 28 3.149 4.646 3.519 1.00 20.43 H new ATOM 0 HD22 LEU A 28 2.731 3.372 4.689 1.00 20.43 H new ATOM 0 HD23 LEU A 28 1.442 4.247 3.828 1.00 20.43 H new ATOM 432 N LEU A 29 1.360 3.641 9.640 1.00 63.13 N ATOM 433 CA LEU A 29 0.663 3.771 10.887 1.00 61.44 C ATOM 434 C LEU A 29 1.304 4.881 11.681 1.00 75.32 C ATOM 435 O LEU A 29 2.273 5.502 11.219 1.00 64.50 O ATOM 436 CB LEU A 29 0.730 2.466 11.685 1.00 11.14 C ATOM 437 CG LEU A 29 0.104 1.239 11.037 1.00 54.23 C ATOM 438 CD1 LEU A 29 0.282 0.026 11.933 1.00 11.55 C ATOM 439 CD2 LEU A 29 -1.374 1.470 10.738 1.00 61.34 C ATOM 0 H LEU A 29 2.365 3.497 9.734 1.00 63.13 H new ATOM 0 HA LEU A 29 -0.385 3.998 10.691 1.00 61.44 H new ATOM 0 HB2 LEU A 29 1.777 2.246 11.891 1.00 11.14 H new ATOM 0 HB3 LEU A 29 0.244 2.629 12.647 1.00 11.14 H new ATOM 0 HG LEU A 29 0.613 1.056 10.090 1.00 54.23 H new ATOM 0 HD11 LEU A 29 -0.170 -0.846 11.459 1.00 11.55 H new ATOM 0 HD12 LEU A 29 1.345 -0.157 12.091 1.00 11.55 H new ATOM 0 HD13 LEU A 29 -0.201 0.209 12.893 1.00 11.55 H new ATOM 0 HD21 LEU A 29 -1.795 0.577 10.276 1.00 61.34 H new ATOM 0 HD22 LEU A 29 -1.904 1.682 11.666 1.00 61.34 H new ATOM 0 HD23 LEU A 29 -1.480 2.315 10.058 1.00 61.34 H new ATOM 451 N ILE A 30 0.802 5.130 12.869 1.00 45.45 N ATOM 452 CA ILE A 30 1.415 6.131 13.730 1.00 53.00 C ATOM 453 C ILE A 30 2.762 5.583 14.236 1.00 2.53 C ATOM 454 O ILE A 30 3.670 6.331 14.615 1.00 51.14 O ATOM 455 CB ILE A 30 0.491 6.553 14.909 1.00 34.10 C ATOM 456 CG1 ILE A 30 -0.854 7.068 14.350 1.00 42.15 C ATOM 457 CG2 ILE A 30 1.165 7.641 15.743 1.00 10.20 C ATOM 458 CD1 ILE A 30 -1.839 7.537 15.404 1.00 10.23 C ATOM 0 H ILE A 30 -0.016 4.665 13.262 1.00 45.45 H new ATOM 0 HA ILE A 30 1.579 7.038 13.149 1.00 53.00 H new ATOM 0 HB ILE A 30 0.308 5.690 15.548 1.00 34.10 H new ATOM 0 HG12 ILE A 30 -0.656 7.892 13.665 1.00 42.15 H new ATOM 0 HG13 ILE A 30 -1.318 6.273 13.766 1.00 42.15 H new ATOM 0 HG21 ILE A 30 0.509 7.928 16.565 1.00 10.20 H new ATOM 0 HG22 ILE A 30 2.105 7.262 16.144 1.00 10.20 H new ATOM 0 HG23 ILE A 30 1.363 8.510 15.116 1.00 10.20 H new ATOM 0 HD11 ILE A 30 -2.753 7.881 14.920 1.00 10.23 H new ATOM 0 HD12 ILE A 30 -2.072 6.712 16.077 1.00 10.23 H new ATOM 0 HD13 ILE A 30 -1.400 8.356 15.973 1.00 10.23 H new ATOM 470 N LYS A 31 2.885 4.258 14.185 1.00 4.04 N ATOM 471 CA LYS A 31 4.133 3.559 14.489 1.00 4.12 C ATOM 472 C LYS A 31 5.243 4.038 13.541 1.00 22.03 C ATOM 473 O LYS A 31 6.410 4.114 13.914 1.00 43.11 O ATOM 474 CB LYS A 31 3.948 2.049 14.312 1.00 71.24 C ATOM 475 CG LYS A 31 2.920 1.418 15.233 1.00 23.24 C ATOM 476 CD LYS A 31 2.743 -0.077 14.942 1.00 33.51 C ATOM 477 CE LYS A 31 4.043 -0.863 15.114 1.00 33.11 C ATOM 478 NZ LYS A 31 3.862 -2.307 14.833 1.00 43.45 N ATOM 0 H LYS A 31 2.118 3.636 13.930 1.00 4.04 H new ATOM 0 HA LYS A 31 4.409 3.774 15.521 1.00 4.12 H new ATOM 0 HB2 LYS A 31 3.659 1.852 13.280 1.00 71.24 H new ATOM 0 HB3 LYS A 31 4.908 1.559 14.473 1.00 71.24 H new ATOM 0 HG2 LYS A 31 3.228 1.553 16.270 1.00 23.24 H new ATOM 0 HG3 LYS A 31 1.964 1.928 15.115 1.00 23.24 H new ATOM 0 HD2 LYS A 31 1.983 -0.486 15.608 1.00 33.51 H new ATOM 0 HD3 LYS A 31 2.376 -0.205 13.924 1.00 33.51 H new ATOM 0 HE2 LYS A 31 4.803 -0.457 14.447 1.00 33.11 H new ATOM 0 HE3 LYS A 31 4.411 -0.735 16.132 1.00 33.11 H new ATOM 0 HZ1 LYS A 31 4.768 -2.802 14.962 1.00 43.45 H new ATOM 0 HZ2 LYS A 31 3.156 -2.702 15.486 1.00 43.45 H new ATOM 0 HZ3 LYS A 31 3.535 -2.432 13.854 1.00 43.45 H new ATOM 492 N ASP A 32 4.848 4.375 12.313 1.00 4.43 N ATOM 493 CA ASP A 32 5.775 4.874 11.281 1.00 54.34 C ATOM 494 C ASP A 32 6.068 6.348 11.494 1.00 51.33 C ATOM 495 O ASP A 32 6.913 6.934 10.810 1.00 35.12 O ATOM 496 CB ASP A 32 5.183 4.677 9.876 1.00 53.20 C ATOM 497 CG ASP A 32 4.940 3.233 9.542 1.00 60.12 C ATOM 498 OD1 ASP A 32 3.995 2.644 10.110 1.00 22.33 O ATOM 499 OD2 ASP A 32 5.704 2.656 8.741 1.00 42.10 O ATOM 0 H ASP A 32 3.879 4.312 12.000 1.00 4.43 H new ATOM 0 HA ASP A 32 6.701 4.305 11.364 1.00 54.34 H new ATOM 0 HB2 ASP A 32 4.243 5.225 9.803 1.00 53.20 H new ATOM 0 HB3 ASP A 32 5.861 5.106 9.138 1.00 53.20 H new ATOM 504 N GLY A 33 5.373 6.942 12.438 1.00 14.55 N ATOM 505 CA GLY A 33 5.566 8.338 12.738 1.00 10.24 C ATOM 506 C GLY A 33 4.736 9.226 11.863 1.00 21.11 C ATOM 507 O GLY A 33 5.151 10.324 11.500 1.00 33.44 O ATOM 0 H GLY A 33 4.669 6.477 13.011 1.00 14.55 H new ATOM 0 HA2 GLY A 33 5.313 8.521 13.782 1.00 10.24 H new ATOM 0 HA3 GLY A 33 6.619 8.592 12.615 1.00 10.24 H new ATOM 511 N CYS A 34 3.571 8.764 11.520 1.00 33.13 N ATOM 512 CA CYS A 34 2.674 9.536 10.716 1.00 55.03 C ATOM 513 C CYS A 34 1.374 9.690 11.458 1.00 63.42 C ATOM 514 O CYS A 34 0.977 8.793 12.196 1.00 1.40 O ATOM 515 CB CYS A 34 2.450 8.872 9.364 1.00 25.01 C ATOM 516 SG CYS A 34 1.385 9.828 8.244 1.00 71.34 S ATOM 0 H CYS A 34 3.217 7.846 11.788 1.00 33.13 H new ATOM 0 HA CYS A 34 3.106 10.519 10.528 1.00 55.03 H new ATOM 0 HB2 CYS A 34 3.415 8.712 8.884 1.00 25.01 H new ATOM 0 HB3 CYS A 34 2.006 7.889 9.522 1.00 25.01 H new ATOM 521 N ARG A 35 0.728 10.819 11.291 1.00 53.21 N ATOM 522 CA ARG A 35 -0.503 11.093 11.997 1.00 25.43 C ATOM 523 C ARG A 35 -1.674 10.375 11.291 1.00 51.14 C ATOM 524 O ARG A 35 -2.597 9.891 11.947 1.00 40.03 O ATOM 525 CB ARG A 35 -0.713 12.637 12.076 1.00 30.32 C ATOM 526 CG ARG A 35 -1.795 13.144 13.058 1.00 31.32 C ATOM 527 CD ARG A 35 -3.187 12.716 12.677 1.00 15.11 C ATOM 528 NE ARG A 35 -4.192 13.165 13.618 1.00 33.24 N ATOM 529 CZ ARG A 35 -5.311 12.503 13.879 1.00 63.44 C ATOM 530 NH1 ARG A 35 -5.504 11.296 13.356 1.00 33.12 N ATOM 531 NH2 ARG A 35 -6.220 13.027 14.678 1.00 3.23 N ATOM 0 H ARG A 35 1.035 11.567 10.669 1.00 53.21 H new ATOM 0 HA ARG A 35 -0.456 10.711 13.017 1.00 25.43 H new ATOM 0 HB2 ARG A 35 0.237 13.095 12.351 1.00 30.32 H new ATOM 0 HB3 ARG A 35 -0.964 12.997 11.078 1.00 30.32 H new ATOM 0 HG2 ARG A 35 -1.570 12.776 14.059 1.00 31.32 H new ATOM 0 HG3 ARG A 35 -1.755 14.232 13.102 1.00 31.32 H new ATOM 0 HD2 ARG A 35 -3.423 13.106 11.687 1.00 15.11 H new ATOM 0 HD3 ARG A 35 -3.221 11.629 12.608 1.00 15.11 H new ATOM 0 HE ARG A 35 -4.029 14.044 14.110 1.00 33.24 H new ATOM 0 HH11 ARG A 35 -4.792 10.881 12.755 1.00 33.12 H new ATOM 0 HH12 ARG A 35 -6.364 10.785 13.556 1.00 33.12 H new ATOM 0 HH21 ARG A 35 -6.063 13.944 15.097 1.00 3.23 H new ATOM 0 HH22 ARG A 35 -7.080 12.516 14.877 1.00 3.23 H new ATOM 545 N VAL A 36 -1.622 10.309 9.974 1.00 21.44 N ATOM 546 CA VAL A 36 -2.678 9.674 9.196 1.00 1.24 C ATOM 547 C VAL A 36 -2.304 8.223 8.814 1.00 0.53 C ATOM 548 O VAL A 36 -1.473 7.990 7.936 1.00 53.13 O ATOM 549 CB VAL A 36 -3.082 10.536 7.934 1.00 22.45 C ATOM 550 CG1 VAL A 36 -1.877 10.881 7.068 1.00 74.40 C ATOM 551 CG2 VAL A 36 -4.155 9.836 7.095 1.00 61.10 C ATOM 0 H VAL A 36 -0.858 10.688 9.415 1.00 21.44 H new ATOM 0 HA VAL A 36 -3.562 9.621 9.832 1.00 1.24 H new ATOM 0 HB VAL A 36 -3.498 11.468 8.316 1.00 22.45 H new ATOM 0 HG11 VAL A 36 -2.201 11.474 6.213 1.00 74.40 H new ATOM 0 HG12 VAL A 36 -1.159 11.454 7.655 1.00 74.40 H new ATOM 0 HG13 VAL A 36 -1.407 9.963 6.716 1.00 74.40 H new ATOM 0 HG21 VAL A 36 -4.408 10.457 6.236 1.00 61.10 H new ATOM 0 HG22 VAL A 36 -3.776 8.875 6.748 1.00 61.10 H new ATOM 0 HG23 VAL A 36 -5.046 9.677 7.703 1.00 61.10 H new ATOM 561 N PRO A 37 -2.887 7.230 9.494 1.00 24.22 N ATOM 562 CA PRO A 37 -2.594 5.847 9.215 1.00 5.13 C ATOM 563 C PRO A 37 -3.443 5.312 8.042 1.00 31.42 C ATOM 564 O PRO A 37 -4.680 5.465 8.016 1.00 62.44 O ATOM 565 CB PRO A 37 -2.929 5.153 10.542 1.00 53.24 C ATOM 566 CG PRO A 37 -4.022 5.980 11.144 1.00 2.35 C ATOM 567 CD PRO A 37 -3.878 7.379 10.579 1.00 53.13 C ATOM 0 HA PRO A 37 -1.565 5.677 8.899 1.00 5.13 H new ATOM 0 HB2 PRO A 37 -3.255 4.126 10.379 1.00 53.24 H new ATOM 0 HB3 PRO A 37 -2.059 5.111 11.197 1.00 53.24 H new ATOM 0 HG2 PRO A 37 -5.000 5.564 10.901 1.00 2.35 H new ATOM 0 HG3 PRO A 37 -3.943 5.993 12.231 1.00 2.35 H new ATOM 0 HD2 PRO A 37 -4.828 7.756 10.202 1.00 53.13 H new ATOM 0 HD3 PRO A 37 -3.535 8.082 11.338 1.00 53.13 H new ATOM 575 N ALA A 38 -2.776 4.685 7.096 1.00 45.43 N ATOM 576 CA ALA A 38 -3.379 4.154 5.887 1.00 53.44 C ATOM 577 C ALA A 38 -2.341 3.351 5.135 1.00 21.14 C ATOM 578 O ALA A 38 -1.213 3.227 5.586 1.00 20.44 O ATOM 579 CB ALA A 38 -3.910 5.287 5.004 1.00 45.53 C ATOM 0 H ALA A 38 -1.770 4.525 7.146 1.00 45.43 H new ATOM 0 HA ALA A 38 -4.220 3.514 6.155 1.00 53.44 H new ATOM 0 HB1 ALA A 38 -4.358 4.867 4.103 1.00 45.53 H new ATOM 0 HB2 ALA A 38 -4.662 5.854 5.553 1.00 45.53 H new ATOM 0 HB3 ALA A 38 -3.089 5.948 4.727 1.00 45.53 H new ATOM 585 N VAL A 39 -2.701 2.801 4.020 1.00 2.41 N ATOM 586 CA VAL A 39 -1.744 2.059 3.233 1.00 43.43 C ATOM 587 C VAL A 39 -1.584 2.701 1.865 1.00 12.43 C ATOM 588 O VAL A 39 -2.583 3.018 1.200 1.00 2.31 O ATOM 589 CB VAL A 39 -2.130 0.547 3.100 1.00 64.32 C ATOM 590 CG1 VAL A 39 -3.478 0.355 2.436 1.00 63.52 C ATOM 591 CG2 VAL A 39 -1.060 -0.229 2.358 1.00 71.45 C ATOM 0 H VAL A 39 -3.642 2.845 3.628 1.00 2.41 H new ATOM 0 HA VAL A 39 -0.788 2.094 3.756 1.00 43.43 H new ATOM 0 HB VAL A 39 -2.205 0.154 4.114 1.00 64.32 H new ATOM 0 HG11 VAL A 39 -3.701 -0.710 2.367 1.00 63.52 H new ATOM 0 HG12 VAL A 39 -4.249 0.849 3.027 1.00 63.52 H new ATOM 0 HG13 VAL A 39 -3.456 0.787 1.435 1.00 63.52 H new ATOM 0 HG21 VAL A 39 -1.356 -1.275 2.282 1.00 71.45 H new ATOM 0 HG22 VAL A 39 -0.936 0.187 1.358 1.00 71.45 H new ATOM 0 HG23 VAL A 39 -0.117 -0.158 2.900 1.00 71.45 H new ATOM 601 N VAL A 40 -0.350 2.940 1.457 1.00 22.51 N ATOM 602 CA VAL A 40 -0.122 3.486 0.167 1.00 65.11 C ATOM 603 C VAL A 40 0.012 2.336 -0.818 1.00 12.54 C ATOM 604 O VAL A 40 0.720 1.349 -0.554 1.00 61.03 O ATOM 605 CB VAL A 40 1.166 4.401 0.080 1.00 61.22 C ATOM 606 CG1 VAL A 40 1.268 5.426 1.189 1.00 64.23 C ATOM 607 CG2 VAL A 40 2.454 3.631 -0.090 1.00 24.44 C ATOM 0 H VAL A 40 0.490 2.761 2.007 1.00 22.51 H new ATOM 0 HA VAL A 40 -0.970 4.130 -0.068 1.00 65.11 H new ATOM 0 HB VAL A 40 1.021 4.963 -0.843 1.00 61.22 H new ATOM 0 HG11 VAL A 40 2.177 6.013 1.059 1.00 64.23 H new ATOM 0 HG12 VAL A 40 0.401 6.086 1.155 1.00 64.23 H new ATOM 0 HG13 VAL A 40 1.299 4.918 2.153 1.00 64.23 H new ATOM 0 HG21 VAL A 40 3.290 4.328 -0.141 1.00 24.44 H new ATOM 0 HG22 VAL A 40 2.592 2.961 0.758 1.00 24.44 H new ATOM 0 HG23 VAL A 40 2.411 3.048 -1.010 1.00 24.44 H new ATOM 617 N PHE A 41 -0.684 2.418 -1.883 1.00 74.05 N ATOM 618 CA PHE A 41 -0.540 1.476 -2.932 1.00 15.54 C ATOM 619 C PHE A 41 0.357 2.041 -3.999 1.00 53.32 C ATOM 620 O PHE A 41 0.031 3.053 -4.614 1.00 70.44 O ATOM 621 CB PHE A 41 -1.894 1.047 -3.520 1.00 33.41 C ATOM 622 CG PHE A 41 -2.705 0.105 -2.653 1.00 33.41 C ATOM 623 CD1 PHE A 41 -2.101 -0.974 -2.018 1.00 63.14 C ATOM 624 CD2 PHE A 41 -4.073 0.268 -2.518 1.00 44.44 C ATOM 625 CE1 PHE A 41 -2.842 -1.857 -1.270 1.00 21.33 C ATOM 626 CE2 PHE A 41 -4.820 -0.610 -1.764 1.00 12.22 C ATOM 627 CZ PHE A 41 -4.198 -1.678 -1.140 1.00 50.45 C ATOM 0 H PHE A 41 -1.377 3.145 -2.058 1.00 74.05 H new ATOM 0 HA PHE A 41 -0.084 0.577 -2.517 1.00 15.54 H new ATOM 0 HB2 PHE A 41 -2.488 1.941 -3.712 1.00 33.41 H new ATOM 0 HB3 PHE A 41 -1.718 0.568 -4.483 1.00 33.41 H new ATOM 0 HD1 PHE A 41 -1.035 -1.120 -2.114 1.00 63.14 H new ATOM 0 HD2 PHE A 41 -4.562 1.095 -3.011 1.00 44.44 H new ATOM 0 HE1 PHE A 41 -2.358 -2.692 -0.784 1.00 21.33 H new ATOM 0 HE2 PHE A 41 -5.885 -0.466 -1.660 1.00 12.22 H new ATOM 0 HZ PHE A 41 -4.779 -2.371 -0.550 1.00 50.45 H new ATOM 637 N THR A 42 1.500 1.424 -4.179 1.00 41.24 N ATOM 638 CA THR A 42 2.426 1.812 -5.202 1.00 31.35 C ATOM 639 C THR A 42 2.011 1.139 -6.497 1.00 10.14 C ATOM 640 O THR A 42 2.225 -0.064 -6.674 1.00 43.35 O ATOM 641 CB THR A 42 3.859 1.373 -4.825 1.00 63.13 C ATOM 642 OG1 THR A 42 4.233 1.972 -3.568 1.00 4.54 O ATOM 643 CG2 THR A 42 4.866 1.750 -5.911 1.00 43.45 C ATOM 0 H THR A 42 1.811 0.634 -3.613 1.00 41.24 H new ATOM 0 HA THR A 42 2.418 2.896 -5.315 1.00 31.35 H new ATOM 0 HB THR A 42 3.869 0.287 -4.730 1.00 63.13 H new ATOM 0 HG1 THR A 42 5.141 1.691 -3.329 1.00 4.54 H new ATOM 0 HG21 THR A 42 5.863 1.426 -5.611 1.00 43.45 H new ATOM 0 HG22 THR A 42 4.592 1.263 -6.847 1.00 43.45 H new ATOM 0 HG23 THR A 42 4.863 2.831 -6.051 1.00 43.45 H new ATOM 651 N THR A 43 1.383 1.885 -7.366 1.00 0.24 N ATOM 652 CA THR A 43 0.904 1.352 -8.606 1.00 50.20 C ATOM 653 C THR A 43 2.057 1.058 -9.567 1.00 14.05 C ATOM 654 O THR A 43 3.204 1.454 -9.316 1.00 30.00 O ATOM 655 CB THR A 43 -0.130 2.294 -9.247 1.00 20.31 C ATOM 656 OG1 THR A 43 0.441 3.606 -9.412 1.00 64.02 O ATOM 657 CG2 THR A 43 -1.369 2.393 -8.367 1.00 30.01 C ATOM 0 H THR A 43 1.191 2.878 -7.231 1.00 0.24 H new ATOM 0 HA THR A 43 0.407 0.406 -8.392 1.00 50.20 H new ATOM 0 HB THR A 43 -0.412 1.892 -10.220 1.00 20.31 H new ATOM 0 HG1 THR A 43 0.568 4.020 -8.533 1.00 64.02 H new ATOM 0 HG21 THR A 43 -2.093 3.062 -8.832 1.00 30.01 H new ATOM 0 HG22 THR A 43 -1.812 1.404 -8.250 1.00 30.01 H new ATOM 0 HG23 THR A 43 -1.090 2.783 -7.388 1.00 30.01 H new ATOM 665 N LEU A 44 1.754 0.377 -10.654 1.00 61.22 N ATOM 666 CA LEU A 44 2.731 -0.022 -11.645 1.00 42.41 C ATOM 667 C LEU A 44 3.437 1.177 -12.281 1.00 43.03 C ATOM 668 O LEU A 44 4.566 1.068 -12.764 1.00 1.43 O ATOM 669 CB LEU A 44 2.042 -0.855 -12.712 1.00 14.22 C ATOM 670 CG LEU A 44 1.399 -2.170 -12.242 1.00 75.32 C ATOM 671 CD1 LEU A 44 0.739 -2.893 -13.401 1.00 52.44 C ATOM 672 CD2 LEU A 44 2.424 -3.070 -11.564 1.00 53.02 C ATOM 0 H LEU A 44 0.804 0.080 -10.877 1.00 61.22 H new ATOM 0 HA LEU A 44 3.500 -0.611 -11.145 1.00 42.41 H new ATOM 0 HB2 LEU A 44 1.269 -0.243 -13.177 1.00 14.22 H new ATOM 0 HB3 LEU A 44 2.772 -1.089 -13.487 1.00 14.22 H new ATOM 0 HG LEU A 44 0.630 -1.922 -11.510 1.00 75.32 H new ATOM 0 HD11 LEU A 44 0.291 -3.820 -13.044 1.00 52.44 H new ATOM 0 HD12 LEU A 44 -0.035 -2.259 -13.832 1.00 52.44 H new ATOM 0 HD13 LEU A 44 1.486 -3.120 -14.161 1.00 52.44 H new ATOM 0 HD21 LEU A 44 1.941 -3.993 -11.242 1.00 53.02 H new ATOM 0 HD22 LEU A 44 3.223 -3.305 -12.267 1.00 53.02 H new ATOM 0 HD23 LEU A 44 2.842 -2.557 -10.698 1.00 53.02 H new ATOM 684 N ARG A 45 2.773 2.305 -12.274 1.00 71.02 N ATOM 685 CA ARG A 45 3.326 3.537 -12.816 1.00 60.31 C ATOM 686 C ARG A 45 4.234 4.242 -11.773 1.00 23.04 C ATOM 687 O ARG A 45 4.877 5.261 -12.065 1.00 63.22 O ATOM 688 CB ARG A 45 2.181 4.459 -13.290 1.00 63.04 C ATOM 689 CG ARG A 45 2.620 5.733 -14.015 1.00 11.44 C ATOM 690 CD ARG A 45 3.490 5.413 -15.227 1.00 53.51 C ATOM 691 NE ARG A 45 2.818 4.509 -16.175 1.00 14.20 N ATOM 692 CZ ARG A 45 3.453 3.741 -17.081 1.00 54.45 C ATOM 693 NH1 ARG A 45 4.782 3.761 -17.168 1.00 10.03 N ATOM 694 NH2 ARG A 45 2.751 2.946 -17.884 1.00 63.55 N ATOM 0 H ARG A 45 1.832 2.403 -11.894 1.00 71.02 H new ATOM 0 HA ARG A 45 3.952 3.299 -13.676 1.00 60.31 H new ATOM 0 HB2 ARG A 45 1.530 3.890 -13.954 1.00 63.04 H new ATOM 0 HB3 ARG A 45 1.583 4.742 -12.424 1.00 63.04 H new ATOM 0 HG2 ARG A 45 1.741 6.293 -14.334 1.00 11.44 H new ATOM 0 HG3 ARG A 45 3.173 6.373 -13.327 1.00 11.44 H new ATOM 0 HD2 ARG A 45 3.754 6.340 -15.737 1.00 53.51 H new ATOM 0 HD3 ARG A 45 4.422 4.957 -14.892 1.00 53.51 H new ATOM 0 HE ARG A 45 1.800 4.461 -16.143 1.00 14.20 H new ATOM 0 HH11 ARG A 45 5.325 4.360 -16.546 1.00 10.03 H new ATOM 0 HH12 ARG A 45 5.257 3.177 -17.856 1.00 10.03 H new ATOM 0 HH21 ARG A 45 1.734 2.919 -17.813 1.00 63.55 H new ATOM 0 HH22 ARG A 45 3.230 2.364 -18.571 1.00 63.55 H new ATOM 708 N GLY A 46 4.297 3.688 -10.575 1.00 24.03 N ATOM 709 CA GLY A 46 5.145 4.250 -9.540 1.00 61.33 C ATOM 710 C GLY A 46 4.424 5.273 -8.703 1.00 53.24 C ATOM 711 O GLY A 46 5.042 6.057 -7.989 1.00 1.13 O ATOM 0 H GLY A 46 3.776 2.857 -10.297 1.00 24.03 H new ATOM 0 HA2 GLY A 46 5.509 3.449 -8.897 1.00 61.33 H new ATOM 0 HA3 GLY A 46 6.019 4.711 -10.000 1.00 61.33 H new ATOM 715 N ARG A 47 3.118 5.276 -8.786 1.00 74.42 N ATOM 716 CA ARG A 47 2.332 6.220 -8.043 1.00 44.43 C ATOM 717 C ARG A 47 1.758 5.631 -6.797 1.00 32.32 C ATOM 718 O ARG A 47 1.172 4.565 -6.817 1.00 71.21 O ATOM 719 CB ARG A 47 1.272 6.887 -8.910 1.00 34.32 C ATOM 720 CG ARG A 47 1.849 7.903 -9.882 1.00 43.22 C ATOM 721 CD ARG A 47 2.500 9.049 -9.121 1.00 70.03 C ATOM 722 NE ARG A 47 3.154 10.021 -9.978 1.00 33.01 N ATOM 723 CZ ARG A 47 3.944 10.998 -9.520 1.00 73.31 C ATOM 724 NH1 ARG A 47 4.089 11.180 -8.198 1.00 44.41 N ATOM 725 NH2 ARG A 47 4.577 11.800 -10.366 1.00 32.11 N ATOM 0 H ARG A 47 2.578 4.632 -9.363 1.00 74.42 H new ATOM 0 HA ARG A 47 3.014 7.006 -7.720 1.00 44.43 H new ATOM 0 HB2 ARG A 47 0.735 6.121 -9.470 1.00 34.32 H new ATOM 0 HB3 ARG A 47 0.544 7.381 -8.267 1.00 34.32 H new ATOM 0 HG2 ARG A 47 2.584 7.422 -10.528 1.00 43.22 H new ATOM 0 HG3 ARG A 47 1.060 8.288 -10.528 1.00 43.22 H new ATOM 0 HD2 ARG A 47 1.741 9.556 -8.525 1.00 70.03 H new ATOM 0 HD3 ARG A 47 3.232 8.641 -8.424 1.00 70.03 H new ATOM 0 HE ARG A 47 3.003 9.955 -10.985 1.00 33.01 H new ATOM 0 HH11 ARG A 47 3.597 10.573 -7.543 1.00 44.41 H new ATOM 0 HH12 ARG A 47 4.692 11.925 -7.849 1.00 44.41 H new ATOM 0 HH21 ARG A 47 4.462 11.673 -11.372 1.00 32.11 H new ATOM 0 HH22 ARG A 47 5.178 12.544 -10.011 1.00 32.11 H new ATOM 739 N GLN A 48 1.948 6.328 -5.719 1.00 54.00 N ATOM 740 CA GLN A 48 1.463 5.905 -4.436 1.00 54.13 C ATOM 741 C GLN A 48 0.135 6.566 -4.155 1.00 40.11 C ATOM 742 O GLN A 48 0.021 7.799 -4.171 1.00 72.22 O ATOM 743 CB GLN A 48 2.481 6.232 -3.343 1.00 25.22 C ATOM 744 CG GLN A 48 3.819 5.538 -3.529 1.00 65.42 C ATOM 745 CD GLN A 48 4.822 5.889 -2.454 1.00 5.01 C ATOM 746 OE1 GLN A 48 4.899 5.227 -1.421 1.00 14.11 O ATOM 747 NE2 GLN A 48 5.596 6.914 -2.686 1.00 54.03 N ATOM 0 H GLN A 48 2.449 7.216 -5.702 1.00 54.00 H new ATOM 0 HA GLN A 48 1.321 4.824 -4.444 1.00 54.13 H new ATOM 0 HB2 GLN A 48 2.641 7.310 -3.318 1.00 25.22 H new ATOM 0 HB3 GLN A 48 2.066 5.949 -2.376 1.00 25.22 H new ATOM 0 HG2 GLN A 48 3.664 4.459 -3.535 1.00 65.42 H new ATOM 0 HG3 GLN A 48 4.229 5.807 -4.502 1.00 65.42 H new ATOM 0 HE21 GLN A 48 5.501 7.438 -3.556 1.00 54.03 H new ATOM 0 HE22 GLN A 48 6.296 7.191 -1.997 1.00 54.03 H new ATOM 756 N LEU A 49 -0.861 5.767 -3.931 1.00 43.24 N ATOM 757 CA LEU A 49 -2.190 6.258 -3.661 1.00 10.50 C ATOM 758 C LEU A 49 -2.709 5.461 -2.490 1.00 52.52 C ATOM 759 O LEU A 49 -2.510 4.263 -2.440 1.00 64.54 O ATOM 760 CB LEU A 49 -3.066 6.056 -4.915 1.00 63.21 C ATOM 761 CG LEU A 49 -4.401 6.847 -5.008 1.00 55.14 C ATOM 762 CD1 LEU A 49 -5.409 6.460 -3.961 1.00 43.43 C ATOM 763 CD2 LEU A 49 -4.149 8.348 -4.995 1.00 43.32 C ATOM 0 H LEU A 49 -0.782 4.750 -3.929 1.00 43.24 H new ATOM 0 HA LEU A 49 -2.200 7.322 -3.423 1.00 10.50 H new ATOM 0 HB2 LEU A 49 -2.465 6.312 -5.787 1.00 63.21 H new ATOM 0 HB3 LEU A 49 -3.301 4.994 -4.991 1.00 63.21 H new ATOM 0 HG LEU A 49 -4.844 6.572 -5.965 1.00 55.14 H new ATOM 0 HD11 LEU A 49 -6.314 7.054 -4.090 1.00 43.43 H new ATOM 0 HD12 LEU A 49 -5.652 5.402 -4.063 1.00 43.43 H new ATOM 0 HD13 LEU A 49 -4.993 6.643 -2.970 1.00 43.43 H new ATOM 0 HD21 LEU A 49 -5.100 8.877 -5.061 1.00 43.32 H new ATOM 0 HD22 LEU A 49 -3.644 8.624 -4.070 1.00 43.32 H new ATOM 0 HD23 LEU A 49 -3.523 8.619 -5.845 1.00 43.32 H new ATOM 775 N CYS A 50 -3.361 6.094 -1.571 1.00 73.44 N ATOM 776 CA CYS A 50 -3.735 5.411 -0.356 1.00 54.52 C ATOM 777 C CYS A 50 -5.157 4.893 -0.330 1.00 12.42 C ATOM 778 O CYS A 50 -6.069 5.494 -0.902 1.00 14.44 O ATOM 779 CB CYS A 50 -3.445 6.286 0.816 1.00 52.14 C ATOM 780 SG CYS A 50 -1.696 6.665 0.946 1.00 20.21 S ATOM 0 H CYS A 50 -3.647 7.071 -1.627 1.00 73.44 H new ATOM 0 HA CYS A 50 -3.125 4.509 -0.307 1.00 54.52 H new ATOM 0 HB2 CYS A 50 -4.012 7.212 0.727 1.00 52.14 H new ATOM 0 HB3 CYS A 50 -3.779 5.794 1.729 1.00 52.14 H new ATOM 785 N ALA A 51 -5.338 3.770 0.356 1.00 63.35 N ATOM 786 CA ALA A 51 -6.630 3.133 0.490 1.00 44.05 C ATOM 787 C ALA A 51 -6.947 2.838 1.960 1.00 53.24 C ATOM 788 O ALA A 51 -6.023 2.800 2.791 1.00 54.53 O ATOM 789 CB ALA A 51 -6.676 1.875 -0.357 1.00 14.23 C ATOM 0 H ALA A 51 -4.584 3.278 0.835 1.00 63.35 H new ATOM 0 HA ALA A 51 -7.399 3.815 0.128 1.00 44.05 H new ATOM 0 HB1 ALA A 51 -7.652 1.401 -0.251 1.00 14.23 H new ATOM 0 HB2 ALA A 51 -6.510 2.134 -1.403 1.00 14.23 H new ATOM 0 HB3 ALA A 51 -5.899 1.185 -0.026 1.00 14.23 H new ATOM 795 N PRO A 52 -8.261 2.651 2.313 1.00 3.32 N ATOM 796 CA PRO A 52 -8.699 2.395 3.708 1.00 11.23 C ATOM 797 C PRO A 52 -8.176 1.051 4.276 1.00 41.32 C ATOM 798 O PRO A 52 -8.641 -0.016 3.884 1.00 51.12 O ATOM 799 CB PRO A 52 -10.231 2.355 3.581 1.00 24.02 C ATOM 800 CG PRO A 52 -10.471 1.951 2.164 1.00 23.42 C ATOM 801 CD PRO A 52 -9.436 2.672 1.386 1.00 60.21 C ATOM 0 HA PRO A 52 -8.318 3.150 4.395 1.00 11.23 H new ATOM 0 HB2 PRO A 52 -10.670 1.641 4.278 1.00 24.02 H new ATOM 0 HB3 PRO A 52 -10.674 3.327 3.798 1.00 24.02 H new ATOM 0 HG2 PRO A 52 -10.380 0.872 2.039 1.00 23.42 H new ATOM 0 HG3 PRO A 52 -11.474 2.226 1.838 1.00 23.42 H new ATOM 0 HD2 PRO A 52 -9.217 2.173 0.442 1.00 60.21 H new ATOM 0 HD3 PRO A 52 -9.745 3.689 1.145 1.00 60.21 H new ATOM 809 N PRO A 53 -7.217 1.089 5.230 1.00 72.44 N ATOM 810 CA PRO A 53 -6.574 -0.131 5.780 1.00 5.43 C ATOM 811 C PRO A 53 -7.518 -1.016 6.615 1.00 64.40 C ATOM 812 O PRO A 53 -7.158 -2.144 6.995 1.00 74.15 O ATOM 813 CB PRO A 53 -5.467 0.440 6.671 1.00 64.35 C ATOM 814 CG PRO A 53 -5.989 1.768 7.082 1.00 22.14 C ATOM 815 CD PRO A 53 -6.671 2.312 5.864 1.00 42.40 C ATOM 0 HA PRO A 53 -6.231 -0.788 4.981 1.00 5.43 H new ATOM 0 HB2 PRO A 53 -5.278 -0.200 7.533 1.00 64.35 H new ATOM 0 HB3 PRO A 53 -4.525 0.531 6.130 1.00 64.35 H new ATOM 0 HG2 PRO A 53 -6.685 1.677 7.916 1.00 22.14 H new ATOM 0 HG3 PRO A 53 -5.183 2.425 7.409 1.00 22.14 H new ATOM 0 HD2 PRO A 53 -7.457 3.021 6.122 1.00 42.40 H new ATOM 0 HD3 PRO A 53 -5.974 2.833 5.207 1.00 42.40 H new ATOM 823 N ASP A 54 -8.696 -0.516 6.914 1.00 52.13 N ATOM 824 CA ASP A 54 -9.662 -1.277 7.706 1.00 54.11 C ATOM 825 C ASP A 54 -10.647 -2.012 6.816 1.00 22.42 C ATOM 826 O ASP A 54 -11.223 -3.018 7.211 1.00 11.55 O ATOM 827 CB ASP A 54 -10.408 -0.362 8.684 1.00 54.11 C ATOM 828 CG ASP A 54 -11.422 -1.089 9.536 1.00 75.25 C ATOM 829 OD1 ASP A 54 -11.034 -1.688 10.557 1.00 31.50 O ATOM 830 OD2 ASP A 54 -12.630 -1.061 9.200 1.00 74.34 O ATOM 0 H ASP A 54 -9.016 0.409 6.627 1.00 52.13 H new ATOM 0 HA ASP A 54 -9.105 -2.018 8.280 1.00 54.11 H new ATOM 0 HB2 ASP A 54 -9.684 0.129 9.334 1.00 54.11 H new ATOM 0 HB3 ASP A 54 -10.914 0.423 8.121 1.00 54.11 H new ATOM 835 N GLN A 55 -10.809 -1.536 5.604 1.00 62.24 N ATOM 836 CA GLN A 55 -11.780 -2.116 4.699 1.00 21.13 C ATOM 837 C GLN A 55 -11.313 -3.443 4.100 1.00 73.33 C ATOM 838 O GLN A 55 -10.186 -3.552 3.606 1.00 14.34 O ATOM 839 CB GLN A 55 -12.198 -1.124 3.620 1.00 72.23 C ATOM 840 CG GLN A 55 -12.943 0.092 4.163 1.00 74.14 C ATOM 841 CD GLN A 55 -14.239 -0.275 4.865 1.00 43.12 C ATOM 842 OE1 GLN A 55 -15.301 -0.346 4.237 1.00 44.41 O ATOM 843 NE2 GLN A 55 -14.174 -0.505 6.155 1.00 2.45 N ATOM 0 H GLN A 55 -10.284 -0.751 5.220 1.00 62.24 H new ATOM 0 HA GLN A 55 -12.662 -2.347 5.296 1.00 21.13 H new ATOM 0 HB2 GLN A 55 -11.310 -0.787 3.085 1.00 72.23 H new ATOM 0 HB3 GLN A 55 -12.832 -1.634 2.895 1.00 72.23 H new ATOM 0 HG2 GLN A 55 -12.297 0.627 4.859 1.00 74.14 H new ATOM 0 HG3 GLN A 55 -13.161 0.775 3.342 1.00 74.14 H new ATOM 0 HE21 GLN A 55 -13.280 -0.437 6.641 1.00 2.45 H new ATOM 0 HE22 GLN A 55 -15.018 -0.752 6.672 1.00 2.45 H new ATOM 852 N PRO A 56 -12.193 -4.468 4.172 1.00 60.41 N ATOM 853 CA PRO A 56 -11.947 -5.831 3.659 1.00 43.44 C ATOM 854 C PRO A 56 -11.327 -5.889 2.255 1.00 43.14 C ATOM 855 O PRO A 56 -10.420 -6.692 2.011 1.00 14.30 O ATOM 856 CB PRO A 56 -13.350 -6.435 3.618 1.00 33.45 C ATOM 857 CG PRO A 56 -14.078 -5.766 4.719 1.00 64.54 C ATOM 858 CD PRO A 56 -13.521 -4.378 4.818 1.00 10.42 C ATOM 0 HA PRO A 56 -11.225 -6.350 4.289 1.00 43.44 H new ATOM 0 HB2 PRO A 56 -13.831 -6.254 2.657 1.00 33.45 H new ATOM 0 HB3 PRO A 56 -13.321 -7.515 3.761 1.00 33.45 H new ATOM 0 HG2 PRO A 56 -15.149 -5.740 4.517 1.00 64.54 H new ATOM 0 HG3 PRO A 56 -13.944 -6.305 5.657 1.00 64.54 H new ATOM 0 HD2 PRO A 56 -14.161 -3.656 4.311 1.00 10.42 H new ATOM 0 HD3 PRO A 56 -13.437 -4.057 5.856 1.00 10.42 H new ATOM 866 N TRP A 57 -11.797 -5.036 1.338 1.00 4.14 N ATOM 867 CA TRP A 57 -11.318 -5.082 -0.046 1.00 34.14 C ATOM 868 C TRP A 57 -9.808 -4.758 -0.118 1.00 32.52 C ATOM 869 O TRP A 57 -9.099 -5.224 -1.021 1.00 41.12 O ATOM 870 CB TRP A 57 -12.137 -4.129 -0.986 1.00 3.33 C ATOM 871 CG TRP A 57 -11.787 -2.660 -0.898 1.00 73.54 C ATOM 872 CD1 TRP A 57 -12.296 -1.708 -0.054 1.00 74.41 C ATOM 873 CD2 TRP A 57 -10.829 -1.987 -1.719 1.00 51.14 C ATOM 874 NE1 TRP A 57 -11.699 -0.498 -0.301 1.00 71.55 N ATOM 875 CE2 TRP A 57 -10.794 -0.647 -1.317 1.00 22.34 C ATOM 876 CE3 TRP A 57 -9.990 -2.399 -2.756 1.00 44.31 C ATOM 877 CZ2 TRP A 57 -9.947 0.280 -1.909 1.00 23.51 C ATOM 878 CZ3 TRP A 57 -9.158 -1.475 -3.339 1.00 45.35 C ATOM 879 CH2 TRP A 57 -9.142 -0.151 -2.911 1.00 42.51 C ATOM 0 H TRP A 57 -12.496 -4.318 1.525 1.00 4.14 H new ATOM 0 HA TRP A 57 -11.471 -6.100 -0.405 1.00 34.14 H new ATOM 0 HB2 TRP A 57 -11.996 -4.456 -2.016 1.00 3.33 H new ATOM 0 HB3 TRP A 57 -13.196 -4.245 -0.757 1.00 3.33 H new ATOM 0 HD1 TRP A 57 -13.054 -1.884 0.694 1.00 74.41 H new ATOM 0 HE1 TRP A 57 -11.897 0.372 0.193 1.00 71.55 H new ATOM 0 HE3 TRP A 57 -9.995 -3.425 -3.093 1.00 44.31 H new ATOM 0 HZ2 TRP A 57 -9.930 1.309 -1.582 1.00 23.51 H new ATOM 0 HZ3 TRP A 57 -8.505 -1.781 -4.143 1.00 45.35 H new ATOM 0 HH2 TRP A 57 -8.473 0.550 -3.388 1.00 42.51 H new ATOM 890 N VAL A 58 -9.330 -3.988 0.859 1.00 30.51 N ATOM 891 CA VAL A 58 -7.947 -3.556 0.908 1.00 41.33 C ATOM 892 C VAL A 58 -7.039 -4.622 1.520 1.00 71.00 C ATOM 893 O VAL A 58 -5.955 -4.888 1.007 1.00 60.40 O ATOM 894 CB VAL A 58 -7.786 -2.208 1.694 1.00 42.43 C ATOM 895 CG1 VAL A 58 -6.330 -1.835 1.868 1.00 21.25 C ATOM 896 CG2 VAL A 58 -8.490 -1.081 0.974 1.00 40.40 C ATOM 0 H VAL A 58 -9.897 -3.650 1.636 1.00 30.51 H new ATOM 0 HA VAL A 58 -7.641 -3.394 -0.125 1.00 41.33 H new ATOM 0 HB VAL A 58 -8.234 -2.359 2.676 1.00 42.43 H new ATOM 0 HG11 VAL A 58 -6.258 -0.896 2.417 1.00 21.25 H new ATOM 0 HG12 VAL A 58 -5.817 -2.620 2.424 1.00 21.25 H new ATOM 0 HG13 VAL A 58 -5.864 -1.720 0.889 1.00 21.25 H new ATOM 0 HG21 VAL A 58 -8.365 -0.156 1.537 1.00 40.40 H new ATOM 0 HG22 VAL A 58 -8.061 -0.961 -0.021 1.00 40.40 H new ATOM 0 HG23 VAL A 58 -9.552 -1.312 0.886 1.00 40.40 H new ATOM 906 N GLU A 59 -7.477 -5.258 2.584 1.00 71.20 N ATOM 907 CA GLU A 59 -6.598 -6.190 3.266 1.00 42.11 C ATOM 908 C GLU A 59 -6.246 -7.431 2.439 1.00 52.00 C ATOM 909 O GLU A 59 -5.136 -7.960 2.560 1.00 62.15 O ATOM 910 CB GLU A 59 -7.016 -6.465 4.733 1.00 73.45 C ATOM 911 CG GLU A 59 -8.398 -7.068 4.974 1.00 21.32 C ATOM 912 CD GLU A 59 -8.510 -8.519 4.575 1.00 62.54 C ATOM 913 OE1 GLU A 59 -7.910 -9.376 5.261 1.00 51.13 O ATOM 914 OE2 GLU A 59 -9.222 -8.829 3.623 1.00 11.24 O ATOM 0 H GLU A 59 -8.408 -5.155 2.989 1.00 71.20 H new ATOM 0 HA GLU A 59 -5.640 -5.678 3.360 1.00 42.11 H new ATOM 0 HB2 GLU A 59 -6.276 -7.134 5.173 1.00 73.45 H new ATOM 0 HB3 GLU A 59 -6.960 -5.524 5.280 1.00 73.45 H new ATOM 0 HG2 GLU A 59 -8.646 -6.972 6.031 1.00 21.32 H new ATOM 0 HG3 GLU A 59 -9.137 -6.491 4.419 1.00 21.32 H new ATOM 921 N ARG A 60 -7.166 -7.863 1.570 1.00 53.21 N ATOM 922 CA ARG A 60 -6.899 -8.990 0.667 1.00 72.15 C ATOM 923 C ARG A 60 -5.735 -8.672 -0.259 1.00 10.14 C ATOM 924 O ARG A 60 -4.785 -9.446 -0.373 1.00 1.31 O ATOM 925 CB ARG A 60 -8.128 -9.355 -0.177 1.00 1.02 C ATOM 926 CG ARG A 60 -9.323 -9.848 0.612 1.00 14.11 C ATOM 927 CD ARG A 60 -8.981 -11.079 1.444 1.00 23.20 C ATOM 928 NE ARG A 60 -8.491 -12.198 0.626 1.00 31.33 N ATOM 929 CZ ARG A 60 -7.934 -13.316 1.118 1.00 20.03 C ATOM 930 NH1 ARG A 60 -7.784 -13.476 2.435 1.00 41.54 N ATOM 931 NH2 ARG A 60 -7.533 -14.269 0.296 1.00 54.24 N ATOM 0 H ARG A 60 -8.095 -7.454 1.472 1.00 53.21 H new ATOM 0 HA ARG A 60 -6.648 -9.844 1.296 1.00 72.15 H new ATOM 0 HB2 ARG A 60 -8.428 -8.479 -0.753 1.00 1.02 H new ATOM 0 HB3 ARG A 60 -7.842 -10.125 -0.894 1.00 1.02 H new ATOM 0 HG2 ARG A 60 -9.679 -9.053 1.268 1.00 14.11 H new ATOM 0 HG3 ARG A 60 -10.138 -10.086 -0.072 1.00 14.11 H new ATOM 0 HD2 ARG A 60 -8.224 -10.815 2.182 1.00 23.20 H new ATOM 0 HD3 ARG A 60 -9.866 -11.397 1.995 1.00 23.20 H new ATOM 0 HE ARG A 60 -8.581 -12.119 -0.387 1.00 31.33 H new ATOM 0 HH11 ARG A 60 -8.094 -12.746 3.076 1.00 41.54 H new ATOM 0 HH12 ARG A 60 -7.360 -14.329 2.800 1.00 41.54 H new ATOM 0 HH21 ARG A 60 -7.647 -14.155 -0.711 1.00 54.24 H new ATOM 0 HH22 ARG A 60 -7.110 -15.119 0.668 1.00 54.24 H new ATOM 945 N ILE A 61 -5.800 -7.518 -0.889 1.00 5.54 N ATOM 946 CA ILE A 61 -4.760 -7.090 -1.811 1.00 65.02 C ATOM 947 C ILE A 61 -3.444 -6.766 -1.090 1.00 40.10 C ATOM 948 O ILE A 61 -2.362 -6.969 -1.639 1.00 72.24 O ATOM 949 CB ILE A 61 -5.237 -5.958 -2.761 1.00 10.03 C ATOM 950 CG1 ILE A 61 -5.933 -4.848 -1.964 1.00 31.43 C ATOM 951 CG2 ILE A 61 -6.154 -6.536 -3.856 1.00 60.01 C ATOM 952 CD1 ILE A 61 -6.456 -3.699 -2.785 1.00 74.03 C ATOM 0 H ILE A 61 -6.566 -6.853 -0.781 1.00 5.54 H new ATOM 0 HA ILE A 61 -4.543 -7.940 -2.458 1.00 65.02 H new ATOM 0 HB ILE A 61 -4.371 -5.514 -3.252 1.00 10.03 H new ATOM 0 HG12 ILE A 61 -6.764 -5.286 -1.411 1.00 31.43 H new ATOM 0 HG13 ILE A 61 -5.231 -4.457 -1.227 1.00 31.43 H new ATOM 0 HG21 ILE A 61 -6.483 -5.733 -4.516 1.00 60.01 H new ATOM 0 HG22 ILE A 61 -5.606 -7.280 -4.434 1.00 60.01 H new ATOM 0 HG23 ILE A 61 -7.023 -7.004 -3.393 1.00 60.01 H new ATOM 0 HD11 ILE A 61 -6.930 -2.969 -2.129 1.00 74.03 H new ATOM 0 HD12 ILE A 61 -5.630 -3.227 -3.317 1.00 74.03 H new ATOM 0 HD13 ILE A 61 -7.187 -4.069 -3.504 1.00 74.03 H new ATOM 964 N ILE A 62 -3.542 -6.283 0.144 1.00 51.14 N ATOM 965 CA ILE A 62 -2.359 -6.107 1.002 1.00 55.11 C ATOM 966 C ILE A 62 -1.646 -7.459 1.208 1.00 33.44 C ATOM 967 O ILE A 62 -0.437 -7.570 1.003 1.00 61.15 O ATOM 968 CB ILE A 62 -2.710 -5.503 2.402 1.00 22.15 C ATOM 969 CG1 ILE A 62 -3.261 -4.083 2.271 1.00 60.24 C ATOM 970 CG2 ILE A 62 -1.504 -5.526 3.340 1.00 55.15 C ATOM 971 CD1 ILE A 62 -3.584 -3.427 3.606 1.00 24.23 C ATOM 0 H ILE A 62 -4.422 -6.005 0.578 1.00 51.14 H new ATOM 0 HA ILE A 62 -1.706 -5.402 0.488 1.00 55.11 H new ATOM 0 HB ILE A 62 -3.487 -6.131 2.838 1.00 22.15 H new ATOM 0 HG12 ILE A 62 -2.534 -3.468 1.740 1.00 60.24 H new ATOM 0 HG13 ILE A 62 -4.164 -4.108 1.660 1.00 60.24 H new ATOM 0 HG21 ILE A 62 -1.784 -5.099 4.303 1.00 55.15 H new ATOM 0 HG22 ILE A 62 -1.173 -6.555 3.482 1.00 55.15 H new ATOM 0 HG23 ILE A 62 -0.694 -4.941 2.905 1.00 55.15 H new ATOM 0 HD11 ILE A 62 -3.970 -2.422 3.434 1.00 24.23 H new ATOM 0 HD12 ILE A 62 -4.334 -4.019 4.130 1.00 24.23 H new ATOM 0 HD13 ILE A 62 -2.679 -3.369 4.211 1.00 24.23 H new ATOM 983 N GLN A 63 -2.418 -8.488 1.593 1.00 35.13 N ATOM 984 CA GLN A 63 -1.864 -9.835 1.832 1.00 30.22 C ATOM 985 C GLN A 63 -1.280 -10.384 0.557 1.00 43.43 C ATOM 986 O GLN A 63 -0.255 -11.076 0.569 1.00 53.53 O ATOM 987 CB GLN A 63 -2.933 -10.812 2.328 1.00 52.35 C ATOM 988 CG GLN A 63 -3.648 -10.421 3.607 1.00 61.31 C ATOM 989 CD GLN A 63 -2.711 -10.163 4.761 1.00 51.23 C ATOM 990 OE1 GLN A 63 -2.349 -11.073 5.497 1.00 21.00 O ATOM 991 NE2 GLN A 63 -2.351 -8.926 4.957 1.00 22.43 N ATOM 0 H GLN A 63 -3.424 -8.416 1.746 1.00 35.13 H new ATOM 0 HA GLN A 63 -1.096 -9.734 2.599 1.00 30.22 H new ATOM 0 HB2 GLN A 63 -3.678 -10.935 1.542 1.00 52.35 H new ATOM 0 HB3 GLN A 63 -2.466 -11.785 2.479 1.00 52.35 H new ATOM 0 HG2 GLN A 63 -4.242 -9.526 3.424 1.00 61.31 H new ATOM 0 HG3 GLN A 63 -4.343 -11.214 3.883 1.00 61.31 H new ATOM 0 HE21 GLN A 63 -2.672 -8.195 4.323 1.00 22.43 H new ATOM 0 HE22 GLN A 63 -1.748 -8.689 5.745 1.00 22.43 H new ATOM 1000 N ARG A 64 -1.944 -10.073 -0.527 1.00 43.34 N ATOM 1001 CA ARG A 64 -1.528 -10.462 -1.844 1.00 24.54 C ATOM 1002 C ARG A 64 -0.133 -9.940 -2.146 1.00 12.14 C ATOM 1003 O ARG A 64 0.725 -10.686 -2.589 1.00 51.33 O ATOM 1004 CB ARG A 64 -2.507 -9.931 -2.847 1.00 33.51 C ATOM 1005 CG ARG A 64 -2.220 -10.335 -4.259 1.00 34.33 C ATOM 1006 CD ARG A 64 -3.288 -9.813 -5.151 1.00 53.32 C ATOM 1007 NE ARG A 64 -4.617 -10.320 -4.766 1.00 43.10 N ATOM 1008 CZ ARG A 64 -5.753 -10.019 -5.394 1.00 50.03 C ATOM 1009 NH1 ARG A 64 -5.721 -9.316 -6.526 1.00 31.43 N ATOM 1010 NH2 ARG A 64 -6.920 -10.442 -4.902 1.00 2.43 N ATOM 0 H ARG A 64 -2.808 -9.530 -0.515 1.00 43.34 H new ATOM 0 HA ARG A 64 -1.500 -11.550 -1.900 1.00 24.54 H new ATOM 0 HB2 ARG A 64 -3.506 -10.274 -2.579 1.00 33.51 H new ATOM 0 HB3 ARG A 64 -2.517 -8.843 -2.787 1.00 33.51 H new ATOM 0 HG2 ARG A 64 -1.250 -9.947 -4.570 1.00 34.33 H new ATOM 0 HG3 ARG A 64 -2.167 -11.421 -4.334 1.00 34.33 H new ATOM 0 HD2 ARG A 64 -3.290 -8.724 -5.117 1.00 53.32 H new ATOM 0 HD3 ARG A 64 -3.074 -10.099 -6.181 1.00 53.32 H new ATOM 0 HE ARG A 64 -4.671 -10.945 -3.962 1.00 43.10 H new ATOM 0 HH11 ARG A 64 -4.828 -9.009 -6.911 1.00 31.43 H new ATOM 0 HH12 ARG A 64 -6.590 -9.085 -7.008 1.00 31.43 H new ATOM 0 HH21 ARG A 64 -6.942 -10.995 -4.045 1.00 2.43 H new ATOM 0 HH22 ARG A 64 -7.790 -10.212 -5.383 1.00 2.43 H new ATOM 1024 N LEU A 65 0.091 -8.667 -1.879 1.00 64.13 N ATOM 1025 CA LEU A 65 1.393 -8.064 -2.110 1.00 51.22 C ATOM 1026 C LEU A 65 2.410 -8.580 -1.105 1.00 62.34 C ATOM 1027 O LEU A 65 3.607 -8.695 -1.420 1.00 64.24 O ATOM 1028 CB LEU A 65 1.312 -6.551 -2.041 1.00 30.21 C ATOM 1029 CG LEU A 65 0.380 -5.875 -3.038 1.00 51.11 C ATOM 1030 CD1 LEU A 65 0.436 -4.378 -2.855 1.00 63.33 C ATOM 1031 CD2 LEU A 65 0.741 -6.255 -4.468 1.00 55.45 C ATOM 0 H LEU A 65 -0.610 -8.030 -1.502 1.00 64.13 H new ATOM 0 HA LEU A 65 1.717 -8.345 -3.112 1.00 51.22 H new ATOM 0 HB2 LEU A 65 0.997 -6.272 -1.036 1.00 30.21 H new ATOM 0 HB3 LEU A 65 2.315 -6.149 -2.184 1.00 30.21 H new ATOM 0 HG LEU A 65 -0.638 -6.218 -2.851 1.00 51.11 H new ATOM 0 HD11 LEU A 65 -0.232 -3.899 -3.570 1.00 63.33 H new ATOM 0 HD12 LEU A 65 0.126 -4.123 -1.842 1.00 63.33 H new ATOM 0 HD13 LEU A 65 1.455 -4.029 -3.021 1.00 63.33 H new ATOM 0 HD21 LEU A 65 0.060 -5.759 -5.159 1.00 55.45 H new ATOM 0 HD22 LEU A 65 1.764 -5.944 -4.680 1.00 55.45 H new ATOM 0 HD23 LEU A 65 0.658 -7.335 -4.590 1.00 55.45 H new ATOM 1043 N GLN A 66 1.930 -8.919 0.099 1.00 75.22 N ATOM 1044 CA GLN A 66 2.773 -9.476 1.156 1.00 53.31 C ATOM 1045 C GLN A 66 3.530 -10.719 0.760 1.00 44.35 C ATOM 1046 O GLN A 66 4.485 -11.077 1.424 1.00 64.40 O ATOM 1047 CB GLN A 66 2.053 -9.680 2.474 1.00 71.01 C ATOM 1048 CG GLN A 66 1.783 -8.406 3.218 1.00 14.34 C ATOM 1049 CD GLN A 66 1.217 -8.657 4.598 1.00 42.34 C ATOM 1050 OE1 GLN A 66 1.477 -9.696 5.207 1.00 60.20 O ATOM 1051 NE2 GLN A 66 0.492 -7.708 5.122 1.00 24.02 N ATOM 0 H GLN A 66 0.950 -8.814 0.363 1.00 75.22 H new ATOM 0 HA GLN A 66 3.516 -8.694 1.313 1.00 53.31 H new ATOM 0 HB2 GLN A 66 1.107 -10.188 2.286 1.00 71.01 H new ATOM 0 HB3 GLN A 66 2.649 -10.339 3.105 1.00 71.01 H new ATOM 0 HG2 GLN A 66 2.708 -7.836 3.305 1.00 14.34 H new ATOM 0 HG3 GLN A 66 1.084 -7.795 2.647 1.00 14.34 H new ATOM 0 HE21 GLN A 66 0.297 -6.861 4.588 1.00 24.02 H new ATOM 0 HE22 GLN A 66 0.120 -7.813 6.066 1.00 24.02 H new ATOM 1060 N ARG A 67 3.097 -11.391 -0.297 1.00 4.20 N ATOM 1061 CA ARG A 67 3.819 -12.574 -0.800 1.00 40.32 C ATOM 1062 C ARG A 67 5.308 -12.234 -1.064 1.00 55.45 C ATOM 1063 O ARG A 67 6.188 -13.067 -0.860 1.00 40.30 O ATOM 1064 CB ARG A 67 3.177 -13.151 -2.082 1.00 52.35 C ATOM 1065 CG ARG A 67 3.232 -12.231 -3.301 1.00 54.44 C ATOM 1066 CD ARG A 67 2.625 -12.893 -4.530 1.00 42.02 C ATOM 1067 NE ARG A 67 3.331 -14.133 -4.887 1.00 13.42 N ATOM 1068 CZ ARG A 67 3.113 -14.858 -5.993 1.00 31.34 C ATOM 1069 NH1 ARG A 67 2.246 -14.448 -6.915 1.00 52.13 N ATOM 1070 NH2 ARG A 67 3.785 -15.984 -6.184 1.00 22.44 N ATOM 0 H ARG A 67 2.259 -11.149 -0.825 1.00 4.20 H new ATOM 0 HA ARG A 67 3.754 -13.337 -0.025 1.00 40.32 H new ATOM 0 HB2 ARG A 67 3.675 -14.088 -2.330 1.00 52.35 H new ATOM 0 HB3 ARG A 67 2.134 -13.390 -1.872 1.00 52.35 H new ATOM 0 HG2 ARG A 67 2.698 -11.306 -3.084 1.00 54.44 H new ATOM 0 HG3 ARG A 67 4.268 -11.960 -3.507 1.00 54.44 H new ATOM 0 HD2 ARG A 67 1.574 -13.114 -4.342 1.00 42.02 H new ATOM 0 HD3 ARG A 67 2.660 -12.200 -5.371 1.00 42.02 H new ATOM 0 HE ARG A 67 4.045 -14.469 -4.240 1.00 13.42 H new ATOM 0 HH11 ARG A 67 1.738 -13.573 -6.784 1.00 52.13 H new ATOM 0 HH12 ARG A 67 2.089 -15.009 -7.752 1.00 52.13 H new ATOM 0 HH21 ARG A 67 4.465 -16.296 -5.491 1.00 22.44 H new ATOM 0 HH22 ARG A 67 3.622 -16.539 -7.024 1.00 22.44 H new