USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 386 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0399 X(o=-0.04,f=-0.15) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.701 K(o=-0.7,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 80 N TYR A 7 2.423 -6.831 -9.711 1.00 0.00 N ATOM 81 CA TYR A 7 1.343 -6.870 -8.740 1.00 0.00 C ATOM 82 C TYR A 7 1.137 -5.499 -8.093 1.00 0.00 C ATOM 83 O TYR A 7 1.779 -5.178 -7.094 1.00 0.00 O ATOM 84 CB TYR A 7 1.777 -7.868 -7.665 1.00 0.00 C ATOM 85 CG TYR A 7 1.610 -9.333 -8.072 1.00 0.00 C ATOM 86 CD1 TYR A 7 2.390 -9.864 -9.078 1.00 0.00 C ATOM 87 CD2 TYR A 7 0.677 -10.125 -7.431 1.00 0.00 C ATOM 88 CE1 TYR A 7 2.232 -11.243 -9.462 1.00 0.00 C ATOM 89 CE2 TYR A 7 0.520 -11.504 -7.814 1.00 0.00 C ATOM 90 CZ TYR A 7 1.305 -11.995 -8.810 1.00 0.00 C ATOM 91 OH TYR A 7 1.155 -13.297 -9.172 1.00 0.00 O ATOM 0 HA TYR A 7 0.406 -7.154 -9.220 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.823 -7.687 -7.417 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.199 -7.685 -6.759 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.120 -9.245 -9.578 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.066 -9.710 -6.643 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.835 -11.670 -10.249 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.205 -12.135 -7.321 1.00 0.00 H new ATOM 0 HH TYR A 7 0.459 -13.712 -8.621 1.00 0.00 H new ATOM 101 N PRO A 8 0.216 -4.707 -8.704 1.00 0.00 N ATOM 102 CA PRO A 8 -0.082 -3.378 -8.198 1.00 0.00 C ATOM 103 C PRO A 8 -0.936 -3.452 -6.932 1.00 0.00 C ATOM 104 O PRO A 8 -1.763 -4.350 -6.788 1.00 0.00 O ATOM 105 CB PRO A 8 -0.781 -2.668 -9.347 1.00 0.00 C ATOM 106 CG PRO A 8 -1.263 -3.764 -10.282 1.00 0.00 C ATOM 107 CD PRO A 8 -0.563 -5.054 -9.889 1.00 0.00 C ATOM 0 HA PRO A 8 0.812 -2.833 -7.895 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.616 -2.068 -8.985 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.099 -1.989 -9.859 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.344 -3.879 -10.209 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.039 -3.508 -11.318 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.282 -5.845 -9.673 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.078 -5.417 -10.692 1.00 0.00 H new ATOM 115 N ALA A 9 -0.706 -2.495 -6.044 1.00 0.00 N ATOM 116 CA ALA A 9 -1.444 -2.441 -4.794 1.00 0.00 C ATOM 117 C ALA A 9 -1.948 -1.014 -4.566 1.00 0.00 C ATOM 118 O ALA A 9 -1.161 -0.068 -4.554 1.00 0.00 O ATOM 119 CB ALA A 9 -0.553 -2.933 -3.652 1.00 0.00 C ATOM 0 H ALA A 9 -0.019 -1.751 -6.166 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.314 -3.097 -4.834 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.107 -2.892 -2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.245 -3.960 -3.847 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.330 -2.298 -3.579 1.00 0.00 H new ATOM 125 N GLU A 10 -3.257 -0.904 -4.390 1.00 0.00 N ATOM 126 CA GLU A 10 -3.874 0.391 -4.163 1.00 0.00 C ATOM 127 C GLU A 10 -4.146 0.596 -2.671 1.00 0.00 C ATOM 128 O GLU A 10 -4.776 -0.244 -2.030 1.00 0.00 O ATOM 129 CB GLU A 10 -5.161 0.536 -4.979 1.00 0.00 C ATOM 130 CG GLU A 10 -5.656 1.984 -4.970 1.00 0.00 C ATOM 131 CD GLU A 10 -7.127 2.062 -5.385 1.00 0.00 C ATOM 132 OE1 GLU A 10 -8.013 2.120 -4.520 1.00 0.00 O ATOM 133 OE2 GLU A 10 -7.335 2.064 -6.658 1.00 0.00 O ATOM 0 H GLU A 10 -3.907 -1.690 -4.400 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.182 1.164 -4.496 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.983 0.215 -6.005 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.931 -0.118 -4.570 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.532 2.408 -3.974 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.050 2.584 -5.649 1.00 0.00 H new ATOM 141 N VAL A 11 -3.656 1.717 -2.162 1.00 0.00 N ATOM 142 CA VAL A 11 -3.839 2.042 -0.757 1.00 0.00 C ATOM 143 C VAL A 11 -5.325 1.952 -0.406 1.00 0.00 C ATOM 144 O VAL A 11 -6.169 2.502 -1.111 1.00 0.00 O ATOM 145 CB VAL A 11 -3.236 3.416 -0.456 1.00 0.00 C ATOM 146 CG1 VAL A 11 -3.551 3.852 0.976 1.00 0.00 C ATOM 147 CG2 VAL A 11 -1.727 3.421 -0.711 1.00 0.00 C ATOM 0 H VAL A 11 -3.133 2.411 -2.696 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.313 1.325 -0.127 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.693 4.137 -1.134 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.111 4.831 1.163 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.631 3.908 1.110 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.136 3.128 1.677 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.324 4.409 -0.489 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.247 2.681 -0.070 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.534 3.176 -1.755 1.00 0.00 H new ATOM 157 N ILE A 12 -5.599 1.252 0.686 1.00 0.00 N ATOM 158 CA ILE A 12 -6.969 1.082 1.140 1.00 0.00 C ATOM 159 C ILE A 12 -7.157 1.816 2.469 1.00 0.00 C ATOM 160 O ILE A 12 -8.223 2.369 2.732 1.00 0.00 O ATOM 161 CB ILE A 12 -7.333 -0.403 1.202 1.00 0.00 C ATOM 162 CG1 ILE A 12 -6.454 -1.142 2.212 1.00 0.00 C ATOM 163 CG2 ILE A 12 -7.269 -1.041 -0.188 1.00 0.00 C ATOM 164 CD1 ILE A 12 -7.259 -1.547 3.448 1.00 0.00 C ATOM 0 H ILE A 12 -4.896 0.797 1.269 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.663 1.528 0.428 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.363 -0.488 1.549 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.026 -2.029 1.746 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.621 -0.505 2.509 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.532 -2.096 -0.116 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.970 -0.537 -0.853 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.259 -0.945 -0.586 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.610 -2.071 4.150 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.665 -0.656 3.926 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.076 -2.204 3.151 1.00 0.00 H new ATOM 176 N GLU A 13 -6.102 1.798 3.272 1.00 0.00 N ATOM 177 CA GLU A 13 -6.137 2.454 4.568 1.00 0.00 C ATOM 178 C GLU A 13 -4.717 2.662 5.096 1.00 0.00 C ATOM 179 O GLU A 13 -3.847 1.815 4.898 1.00 0.00 O ATOM 180 CB GLU A 13 -6.982 1.658 5.564 1.00 0.00 C ATOM 181 CG GLU A 13 -6.971 2.319 6.944 1.00 0.00 C ATOM 182 CD GLU A 13 -8.045 1.714 7.850 1.00 0.00 C ATOM 183 OE1 GLU A 13 -8.984 1.072 7.356 1.00 0.00 O ATOM 184 OE2 GLU A 13 -7.879 1.929 9.111 1.00 0.00 O ATOM 0 H GLU A 13 -5.218 1.339 3.050 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.605 3.431 4.446 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.007 1.585 5.200 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.598 0.641 5.641 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.990 2.194 7.403 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.140 3.391 6.839 1.00 0.00 H new ATOM 192 N ILE A 14 -4.524 3.793 5.759 1.00 0.00 N ATOM 193 CA ILE A 14 -3.224 4.122 6.317 1.00 0.00 C ATOM 194 C ILE A 14 -3.151 3.616 7.759 1.00 0.00 C ATOM 195 O ILE A 14 -4.161 3.576 8.459 1.00 0.00 O ATOM 196 CB ILE A 14 -2.943 5.619 6.175 1.00 0.00 C ATOM 197 CG1 ILE A 14 -3.112 6.074 4.723 1.00 0.00 C ATOM 198 CG2 ILE A 14 -1.562 5.974 6.730 1.00 0.00 C ATOM 199 CD1 ILE A 14 -2.063 5.423 3.820 1.00 0.00 C ATOM 0 H ILE A 14 -5.247 4.493 5.922 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.432 3.619 5.762 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.678 6.162 6.770 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.111 5.816 4.371 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.024 7.159 4.665 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.388 7.044 6.616 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.515 5.709 7.786 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.797 5.422 6.183 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.205 5.763 2.794 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.066 5.703 4.160 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.170 4.339 3.861 1.00 0.00 H new ATOM 211 N ILE A 15 -1.944 3.244 8.161 1.00 0.00 N ATOM 212 CA ILE A 15 -1.725 2.744 9.508 1.00 0.00 C ATOM 213 C ILE A 15 -1.302 3.900 10.415 1.00 0.00 C ATOM 214 O ILE A 15 -2.066 4.329 11.278 1.00 0.00 O ATOM 215 CB ILE A 15 -0.732 1.580 9.491 1.00 0.00 C ATOM 216 CG1 ILE A 15 -1.268 0.414 8.655 1.00 0.00 C ATOM 217 CG2 ILE A 15 -0.372 1.147 10.913 1.00 0.00 C ATOM 218 CD1 ILE A 15 -0.805 0.524 7.201 1.00 0.00 C ATOM 0 H ILE A 15 -1.108 3.279 7.578 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.650 2.339 9.919 1.00 0.00 H new ATOM 0 HB ILE A 15 0.187 1.922 9.015 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.926 -0.530 9.079 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.357 0.404 8.694 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.335 0.318 10.873 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.080 1.984 11.445 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.274 0.829 11.436 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.199 -0.316 6.629 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.170 1.458 6.773 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.284 0.509 7.164 1.00 0.00 H new ATOM 230 N GLY A 16 -0.084 4.373 10.188 1.00 0.00 N ATOM 231 CA GLY A 16 0.450 5.471 10.975 1.00 0.00 C ATOM 232 C GLY A 16 1.933 5.694 10.669 1.00 0.00 C ATOM 233 O GLY A 16 2.443 5.205 9.663 1.00 0.00 O ATOM 0 H GLY A 16 0.547 4.016 9.471 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.110 6.382 10.762 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.322 5.259 12.036 1.00 0.00 H new ATOM 237 N ARG A 17 2.583 6.432 11.557 1.00 0.00 N ATOM 238 CA ARG A 17 3.997 6.725 11.395 1.00 0.00 C ATOM 239 C ARG A 17 4.790 6.187 12.588 1.00 0.00 C ATOM 240 O ARG A 17 4.258 6.069 13.690 1.00 0.00 O ATOM 241 CB ARG A 17 4.236 8.231 11.269 1.00 0.00 C ATOM 242 CG ARG A 17 3.723 8.757 9.928 1.00 0.00 C ATOM 243 CD ARG A 17 3.624 10.285 9.939 1.00 0.00 C ATOM 244 NE ARG A 17 2.332 10.704 10.526 1.00 0.00 N ATOM 245 CZ ARG A 17 1.871 11.972 10.511 1.00 0.00 C ATOM 246 NH1 ARG A 17 2.595 12.959 9.940 1.00 0.00 N ATOM 247 NH2 ARG A 17 0.702 12.234 11.065 1.00 0.00 N ATOM 0 H ARG A 17 2.157 6.836 12.391 1.00 0.00 H new ATOM 0 HA ARG A 17 4.335 6.238 10.480 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.734 8.752 12.084 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.301 8.443 11.363 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.392 8.438 9.128 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.744 8.327 9.715 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.448 10.707 10.514 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.714 10.671 8.924 1.00 0.00 H new ATOM 0 HE ARG A 17 1.754 9.990 10.969 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.498 12.749 9.515 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.238 13.915 9.933 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.162 11.483 11.496 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.339 13.187 11.063 1.00 0.00 H new ATOM 329 N VAL A 24 9.620 5.898 9.507 1.00 0.00 N ATOM 330 CA VAL A 24 9.018 4.978 8.558 1.00 0.00 C ATOM 331 C VAL A 24 7.522 5.274 8.445 1.00 0.00 C ATOM 332 O VAL A 24 6.901 5.728 9.405 1.00 0.00 O ATOM 333 CB VAL A 24 9.313 3.534 8.971 1.00 0.00 C ATOM 334 CG1 VAL A 24 8.570 2.544 8.071 1.00 0.00 C ATOM 335 CG2 VAL A 24 10.818 3.258 8.964 1.00 0.00 C ATOM 0 HA VAL A 24 9.451 5.114 7.567 1.00 0.00 H new ATOM 0 HB VAL A 24 8.952 3.397 9.990 1.00 0.00 H new ATOM 0 HG11 VAL A 24 8.797 1.525 8.386 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.497 2.717 8.148 1.00 0.00 H new ATOM 0 HG13 VAL A 24 8.887 2.683 7.037 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.000 2.225 9.261 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.213 3.422 7.962 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.314 3.930 9.664 1.00 0.00 H new ATOM 345 N THR A 25 6.985 5.004 7.264 1.00 0.00 N ATOM 346 CA THR A 25 5.572 5.236 7.014 1.00 0.00 C ATOM 347 C THR A 25 4.891 3.942 6.561 1.00 0.00 C ATOM 348 O THR A 25 5.094 3.493 5.434 1.00 0.00 O ATOM 349 CB THR A 25 5.453 6.373 5.998 1.00 0.00 C ATOM 350 OG1 THR A 25 5.875 7.528 6.718 1.00 0.00 O ATOM 351 CG2 THR A 25 4.000 6.677 5.627 1.00 0.00 C ATOM 0 H THR A 25 7.503 4.627 6.470 1.00 0.00 H new ATOM 0 HA THR A 25 5.053 5.538 7.924 1.00 0.00 H new ATOM 0 HB THR A 25 6.012 6.115 5.098 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.831 8.313 6.133 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.972 7.492 4.903 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.542 5.789 5.192 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.449 6.968 6.522 1.00 0.00 H new ATOM 359 N GLN A 26 4.099 3.381 7.462 1.00 0.00 N ATOM 360 CA GLN A 26 3.387 2.149 7.170 1.00 0.00 C ATOM 361 C GLN A 26 2.020 2.458 6.559 1.00 0.00 C ATOM 362 O GLN A 26 1.285 3.303 7.068 1.00 0.00 O ATOM 363 CB GLN A 26 3.246 1.287 8.425 1.00 0.00 C ATOM 364 CG GLN A 26 4.489 0.423 8.641 1.00 0.00 C ATOM 365 CD GLN A 26 4.600 -0.025 10.100 1.00 0.00 C ATOM 366 OE1 GLN A 26 4.454 -1.190 10.431 1.00 0.00 O ATOM 367 NE2 GLN A 26 4.865 0.963 10.950 1.00 0.00 N ATOM 0 H GLN A 26 3.934 3.757 8.396 1.00 0.00 H new ATOM 0 HA GLN A 26 3.967 1.580 6.443 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.088 1.926 9.293 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.367 0.649 8.335 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.446 -0.451 7.991 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.380 0.985 8.361 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.975 1.917 10.605 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.958 0.767 11.947 1.00 0.00 H new ATOM 376 N VAL A 27 1.718 1.757 5.476 1.00 0.00 N ATOM 377 CA VAL A 27 0.451 1.947 4.791 1.00 0.00 C ATOM 378 C VAL A 27 -0.075 0.589 4.317 1.00 0.00 C ATOM 379 O VAL A 27 0.705 -0.310 4.008 1.00 0.00 O ATOM 380 CB VAL A 27 0.618 2.954 3.650 1.00 0.00 C ATOM 381 CG1 VAL A 27 1.149 4.290 4.173 1.00 0.00 C ATOM 382 CG2 VAL A 27 1.525 2.394 2.553 1.00 0.00 C ATOM 0 H VAL A 27 2.329 1.057 5.056 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.292 2.366 5.470 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.364 3.132 3.213 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.259 4.988 3.343 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.449 4.700 4.901 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.118 4.136 4.648 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.627 3.129 1.755 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.507 2.173 2.971 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.088 1.480 2.151 1.00 0.00 H new ATOM 392 N LYS A 28 -1.396 0.485 4.276 1.00 0.00 N ATOM 393 CA LYS A 28 -2.035 -0.747 3.845 1.00 0.00 C ATOM 394 C LYS A 28 -2.536 -0.581 2.408 1.00 0.00 C ATOM 395 O LYS A 28 -3.244 0.377 2.101 1.00 0.00 O ATOM 396 CB LYS A 28 -3.128 -1.156 4.834 1.00 0.00 C ATOM 397 CG LYS A 28 -2.629 -2.251 5.780 1.00 0.00 C ATOM 398 CD LYS A 28 -3.790 -2.879 6.553 1.00 0.00 C ATOM 399 CE LYS A 28 -3.351 -3.300 7.957 1.00 0.00 C ATOM 400 NZ LYS A 28 -3.868 -4.648 8.280 1.00 0.00 N ATOM 0 H LYS A 28 -2.040 1.233 4.534 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.318 -1.568 3.840 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.444 -0.288 5.412 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.002 -1.512 4.289 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.109 -3.020 5.209 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.907 -1.831 6.480 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.612 -2.167 6.624 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.166 -3.746 6.010 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.263 -3.297 8.020 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.715 -2.579 8.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.561 -4.918 9.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.907 -4.640 8.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.500 -5.335 7.591 1.00 0.00 H new ATOM 413 N VAL A 29 -2.149 -1.530 1.568 1.00 0.00 N ATOM 414 CA VAL A 29 -2.550 -1.501 0.172 1.00 0.00 C ATOM 415 C VAL A 29 -3.189 -2.841 -0.198 1.00 0.00 C ATOM 416 O VAL A 29 -2.782 -3.887 0.305 1.00 0.00 O ATOM 417 CB VAL A 29 -1.351 -1.146 -0.710 1.00 0.00 C ATOM 418 CG1 VAL A 29 -0.901 0.297 -0.469 1.00 0.00 C ATOM 419 CG2 VAL A 29 -0.197 -2.125 -0.485 1.00 0.00 C ATOM 0 H VAL A 29 -1.562 -2.323 1.827 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.299 -0.727 0.006 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.664 -1.230 -1.751 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.048 0.524 -1.108 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.720 0.977 -0.702 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.614 0.419 0.576 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.643 -1.851 -1.124 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.114 -2.087 0.559 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.524 -3.135 -0.730 1.00 0.00 H new ATOM 429 N ARG A 30 -4.180 -2.767 -1.075 1.00 0.00 N ATOM 430 CA ARG A 30 -4.878 -3.960 -1.519 1.00 0.00 C ATOM 431 C ARG A 30 -4.453 -4.326 -2.943 1.00 0.00 C ATOM 432 O ARG A 30 -4.151 -3.447 -3.749 1.00 0.00 O ATOM 433 CB ARG A 30 -6.394 -3.757 -1.482 1.00 0.00 C ATOM 434 CG ARG A 30 -7.125 -4.976 -2.048 1.00 0.00 C ATOM 435 CD ARG A 30 -8.579 -5.012 -1.574 1.00 0.00 C ATOM 436 NE ARG A 30 -9.481 -4.621 -2.680 1.00 0.00 N ATOM 437 CZ ARG A 30 -10.794 -4.345 -2.525 1.00 0.00 C ATOM 438 NH1 ARG A 30 -11.368 -4.414 -1.305 1.00 0.00 N ATOM 439 NH2 ARG A 30 -11.506 -4.004 -3.583 1.00 0.00 N ATOM 0 H ARG A 30 -4.516 -1.898 -1.490 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.615 -4.770 -0.839 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.716 -3.580 -0.456 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.660 -2.870 -2.057 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.094 -4.950 -3.137 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.615 -5.887 -1.737 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.832 -6.013 -1.224 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.712 -4.336 -0.729 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.086 -4.556 -3.618 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.809 -4.676 -0.493 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.360 -4.204 -1.196 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.063 -3.952 -4.500 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.499 -3.792 -3.483 1.00 0.00 H new ATOM 452 N ILE A 31 -4.445 -5.624 -3.209 1.00 0.00 N ATOM 453 CA ILE A 31 -4.063 -6.117 -4.521 1.00 0.00 C ATOM 454 C ILE A 31 -5.182 -5.815 -5.520 1.00 0.00 C ATOM 455 O ILE A 31 -6.342 -6.143 -5.276 1.00 0.00 O ATOM 456 CB ILE A 31 -3.686 -7.598 -4.449 1.00 0.00 C ATOM 457 CG1 ILE A 31 -2.560 -7.827 -3.439 1.00 0.00 C ATOM 458 CG2 ILE A 31 -3.333 -8.141 -5.835 1.00 0.00 C ATOM 459 CD1 ILE A 31 -2.073 -9.278 -3.483 1.00 0.00 C ATOM 0 H ILE A 31 -4.697 -6.349 -2.538 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.170 -5.602 -4.876 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.553 -8.156 -4.096 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.730 -7.154 -3.655 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.912 -7.588 -2.436 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.069 -9.196 -5.756 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.191 -8.030 -6.498 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.488 -7.584 -6.239 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.273 -9.415 -2.756 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.900 -9.947 -3.243 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.700 -9.506 -4.481 1.00 0.00 H new ATOM 471 N LEU A 32 -4.794 -5.192 -6.624 1.00 0.00 N ATOM 472 CA LEU A 32 -5.751 -4.842 -7.661 1.00 0.00 C ATOM 473 C LEU A 32 -6.046 -6.077 -8.513 1.00 0.00 C ATOM 474 O LEU A 32 -7.169 -6.256 -8.985 1.00 0.00 O ATOM 475 CB LEU A 32 -5.250 -3.643 -8.469 1.00 0.00 C ATOM 476 CG LEU A 32 -5.491 -2.266 -7.846 1.00 0.00 C ATOM 477 CD1 LEU A 32 -6.980 -2.041 -7.574 1.00 0.00 C ATOM 478 CD2 LEU A 32 -4.643 -2.078 -6.586 1.00 0.00 C ATOM 0 H LEU A 32 -3.831 -4.921 -6.823 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.696 -4.526 -7.218 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.179 -3.763 -8.634 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.727 -3.665 -9.449 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.176 -1.507 -8.562 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.124 -1.055 -7.131 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.534 -2.103 -8.510 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.344 -2.804 -6.886 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.833 -1.092 -6.163 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.904 -2.843 -5.854 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.587 -2.166 -6.842 1.00 0.00 H new ATOM 490 N GLU A 33 -5.021 -6.899 -8.684 1.00 0.00 N ATOM 491 CA GLU A 33 -5.158 -8.112 -9.472 1.00 0.00 C ATOM 492 C GLU A 33 -3.979 -9.051 -9.208 1.00 0.00 C ATOM 493 O GLU A 33 -3.044 -8.694 -8.491 1.00 0.00 O ATOM 494 CB GLU A 33 -5.278 -7.788 -10.961 1.00 0.00 C ATOM 495 CG GLU A 33 -4.054 -7.012 -11.455 1.00 0.00 C ATOM 496 CD GLU A 33 -3.901 -7.137 -12.972 1.00 0.00 C ATOM 497 OE1 GLU A 33 -3.098 -7.954 -13.448 1.00 0.00 O ATOM 498 OE2 GLU A 33 -4.652 -6.349 -13.663 1.00 0.00 O ATOM 0 H GLU A 33 -4.092 -6.749 -8.290 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.075 -8.617 -9.170 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -5.381 -8.712 -11.530 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.180 -7.202 -11.138 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.150 -5.961 -11.181 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.157 -7.389 -10.963 1.00 0.00 H new ATOM 506 N GLY A 34 -4.060 -10.233 -9.801 1.00 0.00 N ATOM 507 CA GLY A 34 -3.012 -11.226 -9.639 1.00 0.00 C ATOM 508 C GLY A 34 -3.509 -12.419 -8.821 1.00 0.00 C ATOM 509 O GLY A 34 -3.057 -12.637 -7.697 1.00 0.00 O ATOM 0 H GLY A 34 -4.836 -10.525 -10.395 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.675 -11.567 -10.618 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.152 -10.775 -9.145 1.00 0.00 H new ATOM 513 N ARG A 35 -4.432 -13.161 -9.415 1.00 0.00 N ATOM 514 CA ARG A 35 -4.994 -14.326 -8.756 1.00 0.00 C ATOM 515 C ARG A 35 -5.760 -13.908 -7.499 1.00 0.00 C ATOM 516 O ARG A 35 -6.989 -13.867 -7.501 1.00 0.00 O ATOM 517 CB ARG A 35 -3.900 -15.323 -8.370 1.00 0.00 C ATOM 518 CG ARG A 35 -4.158 -16.693 -8.999 1.00 0.00 C ATOM 519 CD ARG A 35 -4.025 -16.631 -10.522 1.00 0.00 C ATOM 520 NE ARG A 35 -5.355 -16.427 -11.138 1.00 0.00 N ATOM 521 CZ ARG A 35 -5.549 -16.142 -12.443 1.00 0.00 C ATOM 522 NH1 ARG A 35 -4.499 -16.026 -13.282 1.00 0.00 N ATOM 523 NH2 ARG A 35 -6.783 -15.980 -12.886 1.00 0.00 N ATOM 0 H ARG A 35 -4.805 -12.977 -10.347 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.676 -14.806 -9.458 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.930 -14.947 -8.695 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.858 -15.419 -7.285 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.452 -17.420 -8.598 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.157 -17.038 -8.731 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.356 -15.818 -10.804 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.580 -17.554 -10.894 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.177 -16.507 -10.539 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.550 -16.154 -12.932 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.654 -15.810 -14.267 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.571 -16.071 -12.245 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.948 -15.764 -13.869 1.00 0.00 H new ATOM 536 N ASP A 36 -5.001 -13.606 -6.456 1.00 0.00 N ATOM 537 CA ASP A 36 -5.593 -13.192 -5.196 1.00 0.00 C ATOM 538 C ASP A 36 -6.603 -12.073 -5.454 1.00 0.00 C ATOM 539 O ASP A 36 -7.778 -12.200 -5.111 1.00 0.00 O ATOM 540 CB ASP A 36 -4.528 -12.654 -4.238 1.00 0.00 C ATOM 541 CG ASP A 36 -4.304 -13.497 -2.980 1.00 0.00 C ATOM 542 OD1 ASP A 36 -5.141 -13.513 -2.065 1.00 0.00 O ATOM 543 OD2 ASP A 36 -3.201 -14.166 -2.961 1.00 0.00 O ATOM 0 H ASP A 36 -3.982 -13.640 -6.458 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.076 -14.061 -4.749 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.584 -12.574 -4.776 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.809 -11.645 -3.936 1.00 0.00 H new ATOM 549 N LYS A 37 -6.111 -11.002 -6.059 1.00 0.00 N ATOM 550 CA LYS A 37 -6.957 -9.862 -6.369 1.00 0.00 C ATOM 551 C LYS A 37 -7.921 -9.618 -5.207 1.00 0.00 C ATOM 552 O LYS A 37 -9.027 -10.157 -5.190 1.00 0.00 O ATOM 553 CB LYS A 37 -7.654 -10.062 -7.716 1.00 0.00 C ATOM 554 CG LYS A 37 -8.458 -8.820 -8.106 1.00 0.00 C ATOM 555 CD LYS A 37 -9.943 -9.156 -8.264 1.00 0.00 C ATOM 556 CE LYS A 37 -10.330 -9.244 -9.741 1.00 0.00 C ATOM 557 NZ LYS A 37 -11.718 -9.739 -9.884 1.00 0.00 N ATOM 0 H LYS A 37 -5.137 -10.900 -6.343 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.356 -8.960 -6.480 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.912 -10.276 -8.485 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.316 -10.926 -7.662 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.335 -8.049 -7.346 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.072 -8.411 -9.040 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.160 -10.103 -7.770 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.547 -8.394 -7.771 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.238 -8.263 -10.206 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.644 -9.911 -10.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.965 -9.793 -10.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.795 -10.684 -9.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.370 -9.088 -9.402 1.00 0.00 H new ATOM 570 N GLY A 38 -7.469 -8.806 -4.263 1.00 0.00 N ATOM 571 CA GLY A 38 -8.279 -8.484 -3.101 1.00 0.00 C ATOM 572 C GLY A 38 -7.552 -8.854 -1.807 1.00 0.00 C ATOM 573 O GLY A 38 -8.168 -9.347 -0.863 1.00 0.00 O ATOM 0 H GLY A 38 -6.551 -8.361 -4.279 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.512 -7.419 -3.100 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.228 -9.018 -3.155 1.00 0.00 H new ATOM 577 N ARG A 39 -6.251 -8.601 -1.804 1.00 0.00 N ATOM 578 CA ARG A 39 -5.433 -8.902 -0.641 1.00 0.00 C ATOM 579 C ARG A 39 -4.882 -7.610 -0.031 1.00 0.00 C ATOM 580 O ARG A 39 -4.136 -6.881 -0.684 1.00 0.00 O ATOM 581 CB ARG A 39 -4.268 -9.821 -1.010 1.00 0.00 C ATOM 582 CG ARG A 39 -3.840 -10.673 0.187 1.00 0.00 C ATOM 583 CD ARG A 39 -3.260 -12.012 -0.272 1.00 0.00 C ATOM 584 NE ARG A 39 -2.061 -12.345 0.529 1.00 0.00 N ATOM 585 CZ ARG A 39 -2.101 -12.792 1.802 1.00 0.00 C ATOM 586 NH1 ARG A 39 -3.283 -12.964 2.431 1.00 0.00 N ATOM 587 NH2 ARG A 39 -0.967 -13.059 2.423 1.00 0.00 N ATOM 0 H ARG A 39 -5.743 -8.191 -2.588 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.065 -9.411 0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.559 -10.469 -1.836 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.424 -9.224 -1.356 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.097 -10.133 0.775 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.696 -10.848 0.838 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.008 -12.797 -0.166 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.999 -11.961 -1.329 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.147 -12.229 0.092 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.155 -12.756 1.944 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.304 -13.302 3.393 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.078 -12.927 1.941 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.980 -13.398 3.385 1.00 0.00 H new ATOM 600 N VAL A 40 -5.270 -7.367 1.211 1.00 0.00 N ATOM 601 CA VAL A 40 -4.825 -6.177 1.916 1.00 0.00 C ATOM 602 C VAL A 40 -3.534 -6.493 2.674 1.00 0.00 C ATOM 603 O VAL A 40 -3.533 -7.315 3.589 1.00 0.00 O ATOM 604 CB VAL A 40 -5.941 -5.657 2.824 1.00 0.00 C ATOM 605 CG1 VAL A 40 -5.391 -4.681 3.866 1.00 0.00 C ATOM 606 CG2 VAL A 40 -7.060 -5.012 2.004 1.00 0.00 C ATOM 0 H VAL A 40 -5.888 -7.974 1.749 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.601 -5.376 1.211 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.365 -6.509 3.355 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -6.205 -4.327 4.498 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.647 -5.187 4.482 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -4.928 -3.833 3.362 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.840 -4.651 2.674 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.657 -4.176 1.433 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.481 -5.749 1.320 1.00 0.00 H new ATOM 616 N ILE A 41 -2.467 -5.821 2.267 1.00 0.00 N ATOM 617 CA ILE A 41 -1.173 -6.019 2.898 1.00 0.00 C ATOM 618 C ILE A 41 -0.730 -4.715 3.564 1.00 0.00 C ATOM 619 O ILE A 41 -1.278 -3.651 3.279 1.00 0.00 O ATOM 620 CB ILE A 41 -0.164 -6.570 1.888 1.00 0.00 C ATOM 621 CG1 ILE A 41 0.067 -5.576 0.748 1.00 0.00 C ATOM 622 CG2 ILE A 41 -0.596 -7.943 1.374 1.00 0.00 C ATOM 623 CD1 ILE A 41 1.310 -5.950 -0.062 1.00 0.00 C ATOM 0 H ILE A 41 -2.472 -5.139 1.508 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.243 -6.770 3.685 1.00 0.00 H new ATOM 0 HB ILE A 41 0.791 -6.704 2.397 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.805 -5.557 0.095 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.182 -4.571 1.155 1.00 0.00 H new ATOM 0 HG21 ILE A 41 0.139 -8.311 0.658 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -0.668 -8.638 2.210 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.567 -7.860 0.887 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.451 -5.228 -0.866 1.00 0.00 H new ATOM 0 HD12 ILE A 41 2.184 -5.944 0.589 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.181 -6.945 -0.487 1.00 0.00 H new ATOM 635 N ARG A 42 0.260 -4.839 4.436 1.00 0.00 N ATOM 636 CA ARG A 42 0.783 -3.683 5.143 1.00 0.00 C ATOM 637 C ARG A 42 2.267 -3.491 4.822 1.00 0.00 C ATOM 638 O ARG A 42 3.117 -4.209 5.348 1.00 0.00 O ATOM 639 CB ARG A 42 0.612 -3.838 6.655 1.00 0.00 C ATOM 640 CG ARG A 42 1.420 -2.782 7.411 1.00 0.00 C ATOM 641 CD ARG A 42 2.593 -3.419 8.159 1.00 0.00 C ATOM 642 NE ARG A 42 2.239 -3.616 9.582 1.00 0.00 N ATOM 643 CZ ARG A 42 2.970 -4.346 10.451 1.00 0.00 C ATOM 644 NH1 ARG A 42 4.104 -4.956 10.047 1.00 0.00 N ATOM 645 NH2 ARG A 42 2.560 -4.454 11.701 1.00 0.00 N ATOM 0 H ARG A 42 0.713 -5.723 4.669 1.00 0.00 H new ATOM 0 HA ARG A 42 0.220 -2.810 4.813 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.443 -3.749 6.916 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.933 -4.834 6.960 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.794 -2.035 6.711 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.773 -2.261 8.117 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.849 -4.376 7.704 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.474 -2.782 8.080 1.00 0.00 H new ATOM 0 HE ARG A 42 1.389 -3.172 9.928 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.414 -4.867 9.079 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.651 -5.506 10.709 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.702 -3.989 11.998 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.101 -5.002 12.370 1.00 0.00 H new ATOM 658 N ARG A 43 2.532 -2.520 3.961 1.00 0.00 N ATOM 659 CA ARG A 43 3.899 -2.225 3.564 1.00 0.00 C ATOM 660 C ARG A 43 4.435 -1.030 4.354 1.00 0.00 C ATOM 661 O ARG A 43 3.682 -0.118 4.694 1.00 0.00 O ATOM 662 CB ARG A 43 3.984 -1.919 2.068 1.00 0.00 C ATOM 663 CG ARG A 43 5.411 -2.105 1.549 1.00 0.00 C ATOM 664 CD ARG A 43 5.441 -2.125 0.019 1.00 0.00 C ATOM 665 NE ARG A 43 6.750 -2.628 -0.455 1.00 0.00 N ATOM 666 CZ ARG A 43 7.156 -2.584 -1.741 1.00 0.00 C ATOM 667 NH1 ARG A 43 6.357 -2.059 -2.694 1.00 0.00 N ATOM 668 NH2 ARG A 43 8.347 -3.061 -2.053 1.00 0.00 N ATOM 0 H ARG A 43 1.824 -1.927 3.527 1.00 0.00 H new ATOM 0 HA ARG A 43 4.504 -3.106 3.778 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.306 -2.574 1.520 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.657 -0.896 1.884 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.044 -1.298 1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 43 5.824 -3.036 1.936 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.640 -2.759 -0.360 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.265 -1.122 -0.370 1.00 0.00 H new ATOM 0 HE ARG A 43 7.384 -3.033 0.233 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.439 -1.692 -2.444 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.672 -2.030 -3.664 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.945 -3.455 -1.327 1.00 0.00 H new ATOM 0 HH22 ARG A 43 8.669 -3.035 -3.020 1.00 0.00 H new ATOM 681 N ASN A 44 5.732 -1.072 4.622 1.00 0.00 N ATOM 682 CA ASN A 44 6.377 -0.002 5.365 1.00 0.00 C ATOM 683 C ASN A 44 7.401 0.692 4.466 1.00 0.00 C ATOM 684 O ASN A 44 8.482 0.157 4.222 1.00 0.00 O ATOM 685 CB ASN A 44 7.116 -0.550 6.588 1.00 0.00 C ATOM 686 CG ASN A 44 8.010 -1.732 6.206 1.00 0.00 C ATOM 687 OD1 ASN A 44 8.058 -2.163 5.066 1.00 0.00 O ATOM 688 ND2 ASN A 44 8.714 -2.227 7.219 1.00 0.00 N ATOM 0 H ASN A 44 6.353 -1.829 4.338 1.00 0.00 H new ATOM 0 HA ASN A 44 5.605 0.695 5.692 1.00 0.00 H new ATOM 0 HB2 ASN A 44 7.721 0.239 7.035 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.395 -0.864 7.342 1.00 0.00 H new ATOM 0 HD21 ASN A 44 9.342 -3.016 7.066 1.00 0.00 H new ATOM 0 HD22 ASN A 44 8.626 -1.818 8.149 1.00 0.00 H new ATOM 695 N VAL A 45 7.026 1.872 3.997 1.00 0.00 N ATOM 696 CA VAL A 45 7.899 2.645 3.130 1.00 0.00 C ATOM 697 C VAL A 45 8.152 4.016 3.760 1.00 0.00 C ATOM 698 O VAL A 45 7.440 4.424 4.676 1.00 0.00 O ATOM 699 CB VAL A 45 7.297 2.735 1.726 1.00 0.00 C ATOM 700 CG1 VAL A 45 8.098 3.696 0.846 1.00 0.00 C ATOM 701 CG2 VAL A 45 7.202 1.351 1.081 1.00 0.00 C ATOM 0 H VAL A 45 6.129 2.312 4.201 1.00 0.00 H new ATOM 0 HA VAL A 45 8.865 2.152 3.024 1.00 0.00 H new ATOM 0 HB VAL A 45 6.286 3.131 1.820 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.649 3.741 -0.146 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.091 4.690 1.293 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.126 3.342 0.763 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.771 1.443 0.084 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.198 0.915 1.007 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.569 0.708 1.692 1.00 0.00 H new ATOM 711 N ARG A 46 9.170 4.690 3.245 1.00 0.00 N ATOM 712 CA ARG A 46 9.527 6.007 3.745 1.00 0.00 C ATOM 713 C ARG A 46 8.822 7.093 2.929 1.00 0.00 C ATOM 714 O ARG A 46 8.782 7.026 1.702 1.00 0.00 O ATOM 715 CB ARG A 46 11.040 6.230 3.680 1.00 0.00 C ATOM 716 CG ARG A 46 11.795 5.039 4.273 1.00 0.00 C ATOM 717 CD ARG A 46 12.215 5.321 5.717 1.00 0.00 C ATOM 718 NE ARG A 46 13.378 4.482 6.079 1.00 0.00 N ATOM 719 CZ ARG A 46 14.652 4.763 5.732 1.00 0.00 C ATOM 720 NH1 ARG A 46 14.938 5.867 5.009 1.00 0.00 N ATOM 721 NH2 ARG A 46 15.615 3.942 6.109 1.00 0.00 N ATOM 0 H ARG A 46 9.759 4.348 2.486 1.00 0.00 H new ATOM 0 HA ARG A 46 9.208 6.065 4.786 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.345 6.380 2.644 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.301 7.138 4.224 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.164 4.151 4.241 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.677 4.825 3.669 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.467 6.375 5.832 1.00 0.00 H new ATOM 0 HD3 ARG A 46 11.384 5.116 6.393 1.00 0.00 H new ATOM 0 HE ARG A 46 13.207 3.638 6.625 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.189 6.496 4.721 1.00 0.00 H new ATOM 0 HH12 ARG A 46 15.903 6.072 4.751 1.00 0.00 H new ATOM 0 HH21 ARG A 46 15.391 3.110 6.654 1.00 0.00 H new ATOM 0 HH22 ARG A 46 16.583 4.140 5.855 1.00 0.00 H new ATOM 734 N GLY A 47 8.284 8.069 3.646 1.00 0.00 N ATOM 735 CA GLY A 47 7.583 9.169 3.004 1.00 0.00 C ATOM 736 C GLY A 47 6.068 8.995 3.120 1.00 0.00 C ATOM 737 O GLY A 47 5.578 7.880 3.292 1.00 0.00 O ATOM 0 H GLY A 47 8.319 8.121 4.664 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.881 10.112 3.463 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.867 9.222 1.953 1.00 0.00 H new ATOM 741 N PRO A 48 5.348 10.145 3.020 1.00 0.00 N ATOM 742 CA PRO A 48 3.898 10.131 3.112 1.00 0.00 C ATOM 743 C PRO A 48 3.273 9.585 1.827 1.00 0.00 C ATOM 744 O PRO A 48 3.980 9.111 0.940 1.00 0.00 O ATOM 745 CB PRO A 48 3.509 11.571 3.398 1.00 0.00 C ATOM 746 CG PRO A 48 4.706 12.415 2.996 1.00 0.00 C ATOM 747 CD PRO A 48 5.894 11.484 2.816 1.00 0.00 C ATOM 0 HA PRO A 48 3.532 9.471 3.898 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.623 11.856 2.831 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.271 11.709 4.453 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.500 12.954 2.071 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.919 13.163 3.760 1.00 0.00 H new ATOM 0 HD2 PRO A 48 6.331 11.587 1.823 1.00 0.00 H new ATOM 0 HD3 PRO A 48 6.683 11.704 3.535 1.00 0.00 H new ATOM 755 N VAL A 49 1.951 9.672 1.766 1.00 0.00 N ATOM 756 CA VAL A 49 1.222 9.194 0.604 1.00 0.00 C ATOM 757 C VAL A 49 -0.221 9.693 0.672 1.00 0.00 C ATOM 758 O VAL A 49 -0.541 10.573 1.471 1.00 0.00 O ATOM 759 CB VAL A 49 1.324 7.670 0.513 1.00 0.00 C ATOM 760 CG1 VAL A 49 0.256 6.997 1.379 1.00 0.00 C ATOM 761 CG2 VAL A 49 1.230 7.198 -0.939 1.00 0.00 C ATOM 0 H VAL A 49 1.367 10.067 2.503 1.00 0.00 H new ATOM 0 HA VAL A 49 1.660 9.591 -0.312 1.00 0.00 H new ATOM 0 HB VAL A 49 2.301 7.377 0.896 1.00 0.00 H new ATOM 0 HG11 VAL A 49 0.350 5.914 1.297 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.390 7.295 2.419 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.734 7.302 1.039 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.305 6.111 -0.974 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.275 7.509 -1.362 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.043 7.637 -1.518 1.00 0.00 H new ATOM 771 N ARG A 50 -1.056 9.111 -0.177 1.00 0.00 N ATOM 772 CA ARG A 50 -2.459 9.487 -0.223 1.00 0.00 C ATOM 773 C ARG A 50 -3.297 8.342 -0.796 1.00 0.00 C ATOM 774 O ARG A 50 -2.909 7.719 -1.784 1.00 0.00 O ATOM 775 CB ARG A 50 -2.667 10.738 -1.078 1.00 0.00 C ATOM 776 CG ARG A 50 -1.873 11.921 -0.520 1.00 0.00 C ATOM 777 CD ARG A 50 -2.069 13.169 -1.384 1.00 0.00 C ATOM 778 NE ARG A 50 -0.953 14.117 -1.165 1.00 0.00 N ATOM 779 CZ ARG A 50 -0.720 15.203 -1.933 1.00 0.00 C ATOM 780 NH1 ARG A 50 -1.526 15.488 -2.978 1.00 0.00 N ATOM 781 NH2 ARG A 50 0.306 15.981 -1.646 1.00 0.00 N ATOM 0 H ARG A 50 -0.788 8.382 -0.838 1.00 0.00 H new ATOM 0 HA ARG A 50 -2.778 9.701 0.797 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -2.356 10.538 -2.103 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -3.727 10.989 -1.110 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.191 12.128 0.502 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -0.814 11.666 -0.478 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.118 12.889 -2.436 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -3.017 13.647 -1.137 1.00 0.00 H new ATOM 0 HE ARG A 50 -0.320 13.939 -0.385 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -2.317 14.881 -3.192 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -1.344 16.310 -3.553 1.00 0.00 H new ATOM 0 HH21 ARG A 50 0.909 15.758 -0.854 1.00 0.00 H new ATOM 0 HH22 ARG A 50 0.496 16.805 -2.216 1.00 0.00 H new ATOM 794 N VAL A 51 -4.428 8.099 -0.151 1.00 0.00 N ATOM 795 CA VAL A 51 -5.323 7.039 -0.584 1.00 0.00 C ATOM 796 C VAL A 51 -5.412 7.045 -2.112 1.00 0.00 C ATOM 797 O VAL A 51 -5.403 8.106 -2.733 1.00 0.00 O ATOM 798 CB VAL A 51 -6.686 7.196 0.095 1.00 0.00 C ATOM 799 CG1 VAL A 51 -7.751 6.360 -0.617 1.00 0.00 C ATOM 800 CG2 VAL A 51 -6.605 6.832 1.579 1.00 0.00 C ATOM 0 H VAL A 51 -4.745 8.618 0.668 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.935 6.065 -0.285 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.978 8.244 0.023 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -8.710 6.489 -0.115 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.837 6.686 -1.653 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -7.466 5.308 -0.590 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.587 6.952 2.037 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.281 5.797 1.682 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -5.890 7.488 2.076 1.00 0.00 H new ATOM 810 N GLY A 52 -5.495 5.847 -2.671 1.00 0.00 N ATOM 811 CA GLY A 52 -5.585 5.700 -4.114 1.00 0.00 C ATOM 812 C GLY A 52 -4.216 5.386 -4.720 1.00 0.00 C ATOM 813 O GLY A 52 -4.129 4.810 -5.805 1.00 0.00 O ATOM 0 H GLY A 52 -5.502 4.969 -2.151 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.286 4.902 -4.359 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -5.979 6.617 -4.553 1.00 0.00 H new ATOM 817 N ASP A 53 -3.179 5.776 -3.993 1.00 0.00 N ATOM 818 CA ASP A 53 -1.818 5.543 -4.445 1.00 0.00 C ATOM 819 C ASP A 53 -1.675 4.087 -4.893 1.00 0.00 C ATOM 820 O ASP A 53 -2.229 3.184 -4.267 1.00 0.00 O ATOM 821 CB ASP A 53 -0.813 5.791 -3.318 1.00 0.00 C ATOM 822 CG ASP A 53 0.619 6.068 -3.778 1.00 0.00 C ATOM 823 OD1 ASP A 53 1.482 5.177 -3.756 1.00 0.00 O ATOM 824 OD2 ASP A 53 0.840 7.275 -4.179 1.00 0.00 O ATOM 0 H ASP A 53 -3.254 6.252 -3.094 1.00 0.00 H new ATOM 0 HA ASP A 53 -1.615 6.229 -5.268 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -1.158 6.637 -2.724 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -0.806 4.922 -2.660 1.00 0.00 H new ATOM 830 N ILE A 54 -0.931 3.903 -5.974 1.00 0.00 N ATOM 831 CA ILE A 54 -0.710 2.572 -6.512 1.00 0.00 C ATOM 832 C ILE A 54 0.777 2.227 -6.410 1.00 0.00 C ATOM 833 O ILE A 54 1.628 2.978 -6.885 1.00 0.00 O ATOM 834 CB ILE A 54 -1.269 2.470 -7.933 1.00 0.00 C ATOM 835 CG1 ILE A 54 -2.767 2.777 -7.956 1.00 0.00 C ATOM 836 CG2 ILE A 54 -0.954 1.105 -8.548 1.00 0.00 C ATOM 837 CD1 ILE A 54 -3.588 1.530 -7.621 1.00 0.00 C ATOM 0 H ILE A 54 -0.474 4.654 -6.492 1.00 0.00 H new ATOM 0 HA ILE A 54 -1.251 1.829 -5.927 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.777 3.223 -8.549 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.991 3.567 -7.239 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.050 3.150 -8.940 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.362 1.058 -9.558 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.126 0.964 -8.586 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -1.401 0.320 -7.939 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -4.650 1.776 -7.644 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.380 0.750 -8.353 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.320 1.174 -6.626 1.00 0.00 H new ATOM 849 N LEU A 55 1.046 1.089 -5.788 1.00 0.00 N ATOM 850 CA LEU A 55 2.415 0.634 -5.617 1.00 0.00 C ATOM 851 C LEU A 55 2.501 -0.854 -5.964 1.00 0.00 C ATOM 852 O LEU A 55 1.799 -1.674 -5.374 1.00 0.00 O ATOM 853 CB LEU A 55 2.919 0.968 -4.212 1.00 0.00 C ATOM 854 CG LEU A 55 4.366 1.458 -4.117 1.00 0.00 C ATOM 855 CD1 LEU A 55 5.308 0.542 -4.900 1.00 0.00 C ATOM 856 CD2 LEU A 55 4.482 2.916 -4.565 1.00 0.00 C ATOM 0 H LEU A 55 0.338 0.468 -5.396 1.00 0.00 H new ATOM 0 HA LEU A 55 3.080 1.160 -6.302 1.00 0.00 H new ATOM 0 HB2 LEU A 55 2.269 1.732 -3.786 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.816 0.079 -3.590 1.00 0.00 H new ATOM 0 HG LEU A 55 4.672 1.417 -3.072 1.00 0.00 H new ATOM 0 HD11 LEU A 55 6.329 0.913 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.254 -0.468 -4.494 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.013 0.527 -5.949 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.520 3.239 -4.488 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.150 3.006 -5.599 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.859 3.543 -3.928 1.00 0.00 H new ATOM 868 N ILE A 56 3.368 -1.157 -6.919 1.00 0.00 N ATOM 869 CA ILE A 56 3.554 -2.532 -7.352 1.00 0.00 C ATOM 870 C ILE A 56 4.702 -3.160 -6.558 1.00 0.00 C ATOM 871 O ILE A 56 5.664 -2.480 -6.207 1.00 0.00 O ATOM 872 CB ILE A 56 3.748 -2.595 -8.868 1.00 0.00 C ATOM 873 CG1 ILE A 56 2.791 -1.640 -9.584 1.00 0.00 C ATOM 874 CG2 ILE A 56 3.614 -4.031 -9.378 1.00 0.00 C ATOM 875 CD1 ILE A 56 2.636 -2.021 -11.056 1.00 0.00 C ATOM 0 H ILE A 56 3.949 -0.474 -7.405 1.00 0.00 H new ATOM 0 HA ILE A 56 2.661 -3.122 -7.144 1.00 0.00 H new ATOM 0 HB ILE A 56 4.761 -2.265 -9.097 1.00 0.00 H new ATOM 0 HG12 ILE A 56 1.817 -1.661 -9.095 1.00 0.00 H new ATOM 0 HG13 ILE A 56 3.165 -0.619 -9.506 1.00 0.00 H new ATOM 0 HG21 ILE A 56 3.756 -4.048 -10.459 1.00 0.00 H new ATOM 0 HG22 ILE A 56 4.369 -4.658 -8.903 1.00 0.00 H new ATOM 0 HG23 ILE A 56 2.622 -4.412 -9.137 1.00 0.00 H new ATOM 0 HD11 ILE A 56 1.951 -1.326 -11.541 1.00 0.00 H new ATOM 0 HD12 ILE A 56 3.608 -1.975 -11.548 1.00 0.00 H new ATOM 0 HD13 ILE A 56 2.239 -3.033 -11.130 1.00 0.00 H new