USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 557 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 52 SER OG : rot -17:sc= 2.12 USER MOD Set 1.2: A 55 TYR OH : rot 48:sc= 1.2 USER MOD Set 2.1: A 33 TYR OH : rot 148:sc= 2.21 USER MOD Set 2.2: A 70 LYS NZ :NH3+ 165:sc= 2.17 (180deg=0.241!) USER MOD Single : A 1 ALA N :NH3+ -154:sc= 1.35 (180deg=-0.188!) USER MOD Single : A 2 TYR OH : rot -52:sc= 1.31 USER MOD Single : A 5 THR OG1 : rot -74:sc= 1.13 USER MOD Single : A 11 THR OG1 : rot 72:sc= 0.871 USER MOD Single : A 12 LYS NZ :NH3+ 154:sc= 3.61 (180deg=2.52) USER MOD Single : A 15 SER OG : rot -80:sc= 1.35 USER MOD Single : A 24 CYS SG : rot -43:sc= 1.43 USER MOD Single : A 26 HIS : no HE2:sc= -0.814 K(o=-0.81,f=-1.5) USER MOD Single : A 31 GLN : amide:sc= -0.368 X(o=-0.37,f=-0.26) USER MOD Single : A 32 TYR OH : rot -46:sc= 1.31 USER MOD Single : A 56 HIS : no HD1:sc= 0.0316 K(o=0.032,f=-0.62) USER MOD Single : A 65 LYS NZ :NH3+ -171:sc= 3.29 (180deg=2.87) USER MOD Single : A 66 SER OG : rot 113:sc= 1.24 USER MOD Single : A 67 TYR OH : rot -158:sc= 1.18 USER MOD Single : A 69 GLN : amide:sc= 0.0143 X(o=0.014,f=-0.27) USER MOD Single : A 71 ASN : amide:sc= -1.5 K(o=-1.5,f=-4.6!) USER MOD Single : A 76 LYS NZ :NH3+ -177:sc= 1.57 (180deg=1.42) USER MOD Single : A 77 LYS NZ :NH3+ 168:sc= -0.128! (180deg=-2.23!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.562 -4.883 8.757 1.00 0.00 N ATOM 2 CA ALA A 1 -0.849 -3.986 7.838 1.00 0.00 C ATOM 3 C ALA A 1 -1.800 -3.210 6.914 1.00 0.00 C ATOM 4 O ALA A 1 -2.873 -3.709 6.584 1.00 0.00 O ATOM 5 CB ALA A 1 0.130 -3.086 8.561 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.986 -5.037 9.609 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.470 -4.454 9.026 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.736 -5.795 8.287 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.253 -4.623 7.184 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.633 -2.441 7.840 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.406 -2.472 9.285 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.870 -3.696 9.080 1.00 0.00 H new ATOM 12 N TYR A 2 -1.416 -2.007 6.467 1.00 0.00 N ATOM 13 CA TYR A 2 -2.111 -1.269 5.417 1.00 0.00 C ATOM 14 C TYR A 2 -1.344 -1.500 4.126 1.00 0.00 C ATOM 15 O TYR A 2 -0.137 -1.273 4.088 1.00 0.00 O ATOM 16 CB TYR A 2 -2.164 0.222 5.747 1.00 0.00 C ATOM 17 CG TYR A 2 -3.420 0.639 6.479 1.00 0.00 C ATOM 18 CD1 TYR A 2 -4.581 0.963 5.753 1.00 0.00 C ATOM 19 CD2 TYR A 2 -3.416 0.753 7.878 1.00 0.00 C ATOM 20 CE1 TYR A 2 -5.690 1.510 6.417 1.00 0.00 C ATOM 21 CE2 TYR A 2 -4.541 1.262 8.548 1.00 0.00 C ATOM 22 CZ TYR A 2 -5.651 1.702 7.809 1.00 0.00 C ATOM 23 OH TYR A 2 -6.631 2.416 8.423 1.00 0.00 O ATOM 0 H TYR A 2 -0.601 -1.516 6.834 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.140 -1.615 5.324 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -1.297 0.482 6.355 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.087 0.793 4.822 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.619 0.791 4.687 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -2.546 0.449 8.441 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -6.573 1.783 5.859 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -4.552 1.315 9.627 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.730 3.284 7.979 1.00 0.00 H new ATOM 33 N VAL A 3 -2.024 -2.014 3.103 1.00 0.00 N ATOM 34 CA VAL A 3 -1.367 -2.567 1.928 1.00 0.00 C ATOM 35 C VAL A 3 -2.015 -2.059 0.653 1.00 0.00 C ATOM 36 O VAL A 3 -3.135 -1.555 0.650 1.00 0.00 O ATOM 37 CB VAL A 3 -1.393 -4.102 1.984 1.00 0.00 C ATOM 38 CG1 VAL A 3 -0.205 -4.695 1.215 1.00 0.00 C ATOM 39 CG2 VAL A 3 -1.350 -4.622 3.422 1.00 0.00 C ATOM 0 H VAL A 3 -3.042 -2.057 3.068 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.328 -2.237 1.924 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.330 -4.414 1.524 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.244 -5.783 1.268 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.253 -4.381 0.172 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.727 -4.343 1.657 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.370 -5.712 3.416 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.436 -4.279 3.906 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.214 -4.246 3.971 1.00 0.00 H new ATOM 49 N ILE A 4 -1.285 -2.188 -0.447 1.00 0.00 N ATOM 50 CA ILE A 4 -1.760 -1.793 -1.751 1.00 0.00 C ATOM 51 C ILE A 4 -2.970 -2.631 -2.173 1.00 0.00 C ATOM 52 O ILE A 4 -3.193 -3.722 -1.650 1.00 0.00 O ATOM 53 CB ILE A 4 -0.587 -1.968 -2.741 1.00 0.00 C ATOM 54 CG1 ILE A 4 -0.618 -0.930 -3.873 1.00 0.00 C ATOM 55 CG2 ILE A 4 -0.553 -3.375 -3.333 1.00 0.00 C ATOM 56 CD1 ILE A 4 -0.351 0.496 -3.381 1.00 0.00 C ATOM 0 H ILE A 4 -0.341 -2.573 -0.451 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.091 -0.755 -1.737 1.00 0.00 H new ATOM 0 HB ILE A 4 0.322 -1.809 -2.160 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.127 -1.196 -4.623 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.591 -0.964 -4.364 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.286 -3.459 -4.024 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.437 -4.104 -2.531 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.484 -3.568 -3.867 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.386 1.185 -4.225 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.111 0.777 -2.652 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.634 0.542 -2.916 1.00 0.00 H new ATOM 68 N THR A 5 -3.679 -2.169 -3.202 1.00 0.00 N ATOM 69 CA THR A 5 -4.468 -3.042 -4.054 1.00 0.00 C ATOM 70 C THR A 5 -4.026 -2.852 -5.505 1.00 0.00 C ATOM 71 O THR A 5 -3.101 -3.512 -5.972 1.00 0.00 O ATOM 72 CB THR A 5 -5.966 -2.761 -3.873 1.00 0.00 C ATOM 73 OG1 THR A 5 -6.207 -1.369 -3.924 1.00 0.00 O ATOM 74 CG2 THR A 5 -6.497 -3.319 -2.556 1.00 0.00 C ATOM 0 H THR A 5 -3.719 -1.184 -3.463 1.00 0.00 H new ATOM 0 HA THR A 5 -4.303 -4.082 -3.774 1.00 0.00 H new ATOM 0 HB THR A 5 -6.491 -3.261 -4.687 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.905 -0.954 -3.089 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.561 -3.097 -2.469 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.348 -4.399 -2.532 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.962 -2.860 -1.724 1.00 0.00 H new ATOM 82 N GLU A 6 -4.728 -1.972 -6.216 1.00 0.00 N ATOM 83 CA GLU A 6 -4.935 -2.106 -7.650 1.00 0.00 C ATOM 84 C GLU A 6 -5.217 -0.742 -8.302 1.00 0.00 C ATOM 85 O GLU A 6 -4.415 -0.319 -9.132 1.00 0.00 O ATOM 86 CB GLU A 6 -5.963 -3.218 -7.879 1.00 0.00 C ATOM 87 CG GLU A 6 -6.471 -3.395 -9.317 1.00 0.00 C ATOM 88 CD GLU A 6 -6.045 -4.751 -9.882 1.00 0.00 C ATOM 89 OE1 GLU A 6 -4.823 -4.912 -10.082 1.00 0.00 O ATOM 90 OE2 GLU A 6 -6.924 -5.625 -10.048 1.00 0.00 O ATOM 0 H GLU A 6 -5.168 -1.146 -5.810 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.033 -2.426 -8.172 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.524 -4.161 -7.554 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.821 -3.027 -7.235 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.558 -3.314 -9.336 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.080 -2.595 -9.946 1.00 0.00 H new ATOM 97 N PRO A 7 -6.277 0.004 -7.924 1.00 0.00 N ATOM 98 CA PRO A 7 -6.543 1.334 -8.471 1.00 0.00 C ATOM 99 C PRO A 7 -5.355 2.311 -8.511 1.00 0.00 C ATOM 100 O PRO A 7 -5.385 3.264 -9.283 1.00 0.00 O ATOM 101 CB PRO A 7 -7.675 1.915 -7.624 1.00 0.00 C ATOM 102 CG PRO A 7 -8.403 0.710 -7.035 1.00 0.00 C ATOM 103 CD PRO A 7 -7.409 -0.450 -7.122 1.00 0.00 C ATOM 0 HA PRO A 7 -6.792 1.211 -9.525 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.285 2.561 -6.837 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.347 2.522 -8.230 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.699 0.896 -6.003 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.313 0.490 -7.593 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.079 -0.748 -6.127 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.877 -1.323 -7.578 1.00 0.00 H new ATOM 111 N CYS A 8 -4.327 2.104 -7.680 1.00 0.00 N ATOM 112 CA CYS A 8 -3.092 2.879 -7.711 1.00 0.00 C ATOM 113 C CYS A 8 -2.421 2.819 -9.093 1.00 0.00 C ATOM 114 O CYS A 8 -1.926 3.835 -9.582 1.00 0.00 O ATOM 115 CB CYS A 8 -2.161 2.331 -6.651 1.00 0.00 C ATOM 116 SG CYS A 8 -0.505 3.070 -6.602 1.00 0.00 S ATOM 0 H CYS A 8 -4.335 1.382 -6.959 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.322 3.926 -7.512 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.629 2.468 -5.676 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.055 1.257 -6.806 1.00 0.00 H new ATOM 121 N ILE A 9 -2.397 1.621 -9.700 1.00 0.00 N ATOM 122 CA ILE A 9 -1.440 1.186 -10.715 1.00 0.00 C ATOM 123 C ILE A 9 -1.016 2.291 -11.683 1.00 0.00 C ATOM 124 O ILE A 9 -1.858 2.952 -12.289 1.00 0.00 O ATOM 125 CB ILE A 9 -1.930 -0.108 -11.392 1.00 0.00 C ATOM 126 CG1 ILE A 9 -1.706 -1.264 -10.405 1.00 0.00 C ATOM 127 CG2 ILE A 9 -1.191 -0.431 -12.702 1.00 0.00 C ATOM 128 CD1 ILE A 9 -2.494 -2.521 -10.753 1.00 0.00 C ATOM 0 H ILE A 9 -3.082 0.898 -9.481 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.506 0.944 -10.208 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.981 0.028 -11.648 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.644 -1.507 -10.377 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.985 -0.936 -9.404 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.586 -1.355 -13.125 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.335 0.384 -13.412 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.127 -0.551 -12.499 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.288 -3.296 -10.014 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.560 -2.294 -10.753 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.198 -2.874 -11.741 1.00 0.00 H new ATOM 140 N GLY A 10 0.296 2.519 -11.803 1.00 0.00 N ATOM 141 CA GLY A 10 0.875 3.535 -12.674 1.00 0.00 C ATOM 142 C GLY A 10 0.746 4.943 -12.094 1.00 0.00 C ATOM 143 O GLY A 10 1.708 5.712 -12.073 1.00 0.00 O ATOM 0 H GLY A 10 0.996 1.989 -11.284 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.928 3.309 -12.841 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.383 3.499 -13.646 1.00 0.00 H new ATOM 147 N THR A 11 -0.454 5.298 -11.639 1.00 0.00 N ATOM 148 CA THR A 11 -0.833 6.609 -11.144 1.00 0.00 C ATOM 149 C THR A 11 -0.178 6.921 -9.791 1.00 0.00 C ATOM 150 O THR A 11 -0.860 7.084 -8.781 1.00 0.00 O ATOM 151 CB THR A 11 -2.378 6.703 -11.115 1.00 0.00 C ATOM 152 OG1 THR A 11 -2.979 5.506 -11.571 1.00 0.00 O ATOM 153 CG2 THR A 11 -2.856 7.843 -12.016 1.00 0.00 C ATOM 0 H THR A 11 -1.229 4.636 -11.606 1.00 0.00 H new ATOM 0 HA THR A 11 -0.459 7.380 -11.818 1.00 0.00 H new ATOM 0 HB THR A 11 -2.668 6.883 -10.080 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.855 4.802 -10.901 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.944 7.898 -11.987 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.435 8.785 -11.665 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.530 7.659 -13.040 1.00 0.00 H new ATOM 161 N LYS A 12 1.150 7.078 -9.762 1.00 0.00 N ATOM 162 CA LYS A 12 1.823 7.598 -8.577 1.00 0.00 C ATOM 163 C LYS A 12 1.518 9.092 -8.451 1.00 0.00 C ATOM 164 O LYS A 12 2.356 9.935 -8.766 1.00 0.00 O ATOM 165 CB LYS A 12 3.328 7.276 -8.575 1.00 0.00 C ATOM 166 CG LYS A 12 3.913 7.219 -7.150 1.00 0.00 C ATOM 167 CD LYS A 12 3.852 8.543 -6.362 1.00 0.00 C ATOM 168 CE LYS A 12 4.359 8.384 -4.919 1.00 0.00 C ATOM 169 NZ LYS A 12 3.306 7.859 -4.023 1.00 0.00 N ATOM 0 H LYS A 12 1.771 6.854 -10.540 1.00 0.00 H new ATOM 0 HA LYS A 12 1.437 7.098 -7.689 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.493 6.320 -9.072 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.860 8.032 -9.153 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.380 6.454 -6.586 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.953 6.900 -7.214 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.450 9.297 -6.874 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.825 8.908 -6.346 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.216 7.711 -4.907 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.706 9.348 -4.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.747 7.361 -3.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.730 8.647 -3.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.699 7.199 -4.550 1.00 0.00 H new ATOM 183 N ASP A 13 0.310 9.407 -7.985 1.00 0.00 N ATOM 184 CA ASP A 13 -0.147 10.772 -7.807 1.00 0.00 C ATOM 185 C ASP A 13 0.438 11.363 -6.523 1.00 0.00 C ATOM 186 O ASP A 13 1.345 12.192 -6.568 1.00 0.00 O ATOM 187 CB ASP A 13 -1.681 10.805 -7.809 1.00 0.00 C ATOM 188 CG ASP A 13 -2.196 12.222 -7.596 1.00 0.00 C ATOM 189 OD1 ASP A 13 -1.701 13.121 -8.306 1.00 0.00 O ATOM 190 OD2 ASP A 13 -3.077 12.381 -6.727 1.00 0.00 O ATOM 0 H ASP A 13 -0.383 8.707 -7.719 1.00 0.00 H new ATOM 0 HA ASP A 13 0.203 11.389 -8.635 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.056 10.417 -8.756 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.063 10.153 -7.024 1.00 0.00 H new ATOM 195 N ALA A 14 -0.090 10.941 -5.370 1.00 0.00 N ATOM 196 CA ALA A 14 0.084 11.673 -4.126 1.00 0.00 C ATOM 197 C ALA A 14 1.179 11.097 -3.225 1.00 0.00 C ATOM 198 O ALA A 14 1.811 10.071 -3.511 1.00 0.00 O ATOM 199 CB ALA A 14 -1.258 11.763 -3.391 1.00 0.00 C ATOM 0 H ALA A 14 -0.644 10.089 -5.280 1.00 0.00 H new ATOM 0 HA ALA A 14 0.425 12.675 -4.385 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.126 12.312 -2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.982 12.282 -4.018 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.621 10.759 -3.172 1.00 0.00 H new ATOM 205 N SER A 15 1.387 11.802 -2.109 1.00 0.00 N ATOM 206 CA SER A 15 2.453 11.607 -1.143 1.00 0.00 C ATOM 207 C SER A 15 2.269 10.369 -0.261 1.00 0.00 C ATOM 208 O SER A 15 2.375 10.460 0.962 1.00 0.00 O ATOM 209 CB SER A 15 2.540 12.873 -0.283 1.00 0.00 C ATOM 210 OG SER A 15 2.950 13.960 -1.087 1.00 0.00 O ATOM 0 H SER A 15 0.771 12.572 -1.847 1.00 0.00 H new ATOM 0 HA SER A 15 3.379 11.431 -1.690 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.571 13.086 0.169 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.247 12.723 0.533 1.00 0.00 H new ATOM 0 HG SER A 15 3.921 13.924 -1.215 1.00 0.00 H new ATOM 216 N CYS A 16 2.052 9.196 -0.861 1.00 0.00 N ATOM 217 CA CYS A 16 2.425 7.957 -0.198 1.00 0.00 C ATOM 218 C CYS A 16 3.926 7.745 -0.461 1.00 0.00 C ATOM 219 O CYS A 16 4.324 7.373 -1.565 1.00 0.00 O ATOM 220 CB CYS A 16 1.503 6.804 -0.547 1.00 0.00 C ATOM 221 SG CYS A 16 1.821 5.822 -2.039 1.00 0.00 S ATOM 0 H CYS A 16 1.630 9.084 -1.783 1.00 0.00 H new ATOM 0 HA CYS A 16 2.285 8.015 0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.503 6.119 0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.494 7.207 -0.631 1.00 0.00 H new ATOM 226 N VAL A 17 4.748 8.078 0.540 1.00 0.00 N ATOM 227 CA VAL A 17 6.173 7.765 0.703 1.00 0.00 C ATOM 228 C VAL A 17 6.746 8.616 1.840 1.00 0.00 C ATOM 229 O VAL A 17 7.286 8.083 2.805 1.00 0.00 O ATOM 230 CB VAL A 17 7.017 7.805 -0.596 1.00 0.00 C ATOM 231 CG1 VAL A 17 6.994 9.140 -1.350 1.00 0.00 C ATOM 232 CG2 VAL A 17 8.474 7.427 -0.300 1.00 0.00 C ATOM 0 H VAL A 17 4.401 8.623 1.329 1.00 0.00 H new ATOM 0 HA VAL A 17 6.242 6.712 0.977 1.00 0.00 H new ATOM 0 HB VAL A 17 6.542 7.076 -1.253 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.615 9.064 -2.243 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.970 9.377 -1.639 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.381 9.929 -0.705 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.053 7.460 -1.223 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.894 8.132 0.417 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.511 6.420 0.116 1.00 0.00 H new ATOM 242 N GLU A 18 6.587 9.938 1.760 1.00 0.00 N ATOM 243 CA GLU A 18 7.129 10.887 2.723 1.00 0.00 C ATOM 244 C GLU A 18 6.555 10.653 4.126 1.00 0.00 C ATOM 245 O GLU A 18 7.203 10.929 5.133 1.00 0.00 O ATOM 246 CB GLU A 18 6.814 12.329 2.281 1.00 0.00 C ATOM 247 CG GLU A 18 7.115 12.649 0.807 1.00 0.00 C ATOM 248 CD GLU A 18 5.896 12.489 -0.099 1.00 0.00 C ATOM 249 OE1 GLU A 18 5.308 11.386 -0.071 1.00 0.00 O ATOM 250 OE2 GLU A 18 5.533 13.476 -0.775 1.00 0.00 O ATOM 0 H GLU A 18 6.066 10.385 1.006 1.00 0.00 H new ATOM 0 HA GLU A 18 8.208 10.737 2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.759 12.526 2.470 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.383 13.015 2.908 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.486 13.671 0.731 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.912 11.994 0.454 1.00 0.00 H new ATOM 257 N VAL A 19 5.294 10.222 4.177 1.00 0.00 N ATOM 258 CA VAL A 19 4.459 10.279 5.365 1.00 0.00 C ATOM 259 C VAL A 19 4.792 9.223 6.424 1.00 0.00 C ATOM 260 O VAL A 19 4.447 9.413 7.590 1.00 0.00 O ATOM 261 CB VAL A 19 2.979 10.203 4.949 1.00 0.00 C ATOM 262 CG1 VAL A 19 2.610 11.401 4.062 1.00 0.00 C ATOM 263 CG2 VAL A 19 2.620 8.889 4.235 1.00 0.00 C ATOM 0 H VAL A 19 4.819 9.815 3.371 1.00 0.00 H new ATOM 0 HA VAL A 19 4.667 11.232 5.851 1.00 0.00 H new ATOM 0 HB VAL A 19 2.397 10.233 5.870 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.560 11.333 3.776 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.776 12.327 4.613 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.231 11.395 3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.563 8.897 3.968 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.222 8.789 3.332 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.820 8.048 4.899 1.00 0.00 H new ATOM 273 N CYS A 20 5.365 8.079 6.037 1.00 0.00 N ATOM 274 CA CYS A 20 5.296 6.890 6.879 1.00 0.00 C ATOM 275 C CYS A 20 6.187 6.990 8.135 1.00 0.00 C ATOM 276 O CYS A 20 7.394 7.182 8.007 1.00 0.00 O ATOM 277 CB CYS A 20 5.603 5.660 6.069 1.00 0.00 C ATOM 278 SG CYS A 20 5.476 4.110 6.984 1.00 0.00 S ATOM 0 H CYS A 20 5.873 7.955 5.161 1.00 0.00 H new ATOM 0 HA CYS A 20 4.274 6.813 7.251 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.923 5.622 5.218 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.612 5.748 5.667 1.00 0.00 H new ATOM 283 N PRO A 21 5.623 6.838 9.350 1.00 0.00 N ATOM 284 CA PRO A 21 6.375 6.814 10.601 1.00 0.00 C ATOM 285 C PRO A 21 7.512 5.789 10.651 1.00 0.00 C ATOM 286 O PRO A 21 8.481 5.999 11.374 1.00 0.00 O ATOM 287 CB PRO A 21 5.347 6.488 11.690 1.00 0.00 C ATOM 288 CG PRO A 21 4.053 7.063 11.128 1.00 0.00 C ATOM 289 CD PRO A 21 4.195 6.777 9.636 1.00 0.00 C ATOM 0 HA PRO A 21 6.869 7.777 10.728 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.269 5.415 11.863 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.611 6.946 12.643 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.174 6.579 11.553 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.959 8.130 11.331 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.788 5.797 9.386 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.647 7.510 9.044 1.00 0.00 H new ATOM 297 N VAL A 22 7.355 4.654 9.962 1.00 0.00 N ATOM 298 CA VAL A 22 8.292 3.537 9.994 1.00 0.00 C ATOM 299 C VAL A 22 8.801 3.265 8.578 1.00 0.00 C ATOM 300 O VAL A 22 8.639 2.161 8.065 1.00 0.00 O ATOM 301 CB VAL A 22 7.636 2.305 10.652 1.00 0.00 C ATOM 302 CG1 VAL A 22 7.456 2.531 12.159 1.00 0.00 C ATOM 303 CG2 VAL A 22 6.269 1.951 10.049 1.00 0.00 C ATOM 0 H VAL A 22 6.553 4.487 9.354 1.00 0.00 H new ATOM 0 HA VAL A 22 9.158 3.785 10.608 1.00 0.00 H new ATOM 0 HB VAL A 22 8.314 1.473 10.462 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.992 1.652 12.606 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.429 2.702 12.620 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.819 3.400 12.323 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.863 1.076 10.557 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.587 2.792 10.174 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.385 1.733 8.987 1.00 0.00 H new ATOM 313 N ASP A 23 9.419 4.291 7.981 1.00 0.00 N ATOM 314 CA ASP A 23 10.118 4.322 6.699 1.00 0.00 C ATOM 315 C ASP A 23 9.849 3.105 5.808 1.00 0.00 C ATOM 316 O ASP A 23 10.738 2.292 5.552 1.00 0.00 O ATOM 317 CB ASP A 23 11.620 4.529 6.950 1.00 0.00 C ATOM 318 CG ASP A 23 11.915 5.838 7.672 1.00 0.00 C ATOM 319 OD1 ASP A 23 11.389 5.993 8.797 1.00 0.00 O ATOM 320 OD2 ASP A 23 12.660 6.656 7.091 1.00 0.00 O ATOM 0 H ASP A 23 9.442 5.207 8.430 1.00 0.00 H new ATOM 0 HA ASP A 23 9.719 5.163 6.132 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.005 3.697 7.540 1.00 0.00 H new ATOM 0 HB3 ASP A 23 12.150 4.516 5.997 1.00 0.00 H new ATOM 325 N CYS A 24 8.616 3.001 5.309 1.00 0.00 N ATOM 326 CA CYS A 24 8.214 2.015 4.319 1.00 0.00 C ATOM 327 C CYS A 24 7.203 2.689 3.396 1.00 0.00 C ATOM 328 O CYS A 24 6.960 3.884 3.543 1.00 0.00 O ATOM 329 CB CYS A 24 7.694 0.727 4.975 1.00 0.00 C ATOM 330 SG CYS A 24 6.050 0.996 5.649 1.00 0.00 S ATOM 0 H CYS A 24 7.855 3.618 5.593 1.00 0.00 H new ATOM 0 HA CYS A 24 9.067 1.684 3.727 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.667 -0.079 4.241 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.373 0.414 5.768 1.00 0.00 H new ATOM 0 HG CYS A 24 6.011 2.147 6.251 1.00 0.00 H new ATOM 336 N ILE A 25 6.683 1.935 2.424 1.00 0.00 N ATOM 337 CA ILE A 25 6.196 2.408 1.130 1.00 0.00 C ATOM 338 C ILE A 25 7.409 2.354 0.201 1.00 0.00 C ATOM 339 O ILE A 25 8.389 3.068 0.401 1.00 0.00 O ATOM 340 CB ILE A 25 5.508 3.791 1.120 1.00 0.00 C ATOM 341 CG1 ILE A 25 4.290 3.870 2.063 1.00 0.00 C ATOM 342 CG2 ILE A 25 5.031 4.103 -0.305 1.00 0.00 C ATOM 343 CD1 ILE A 25 4.008 5.301 2.522 1.00 0.00 C ATOM 0 H ILE A 25 6.586 0.925 2.526 1.00 0.00 H new ATOM 0 HA ILE A 25 5.379 1.765 0.804 1.00 0.00 H new ATOM 0 HB ILE A 25 6.246 4.513 1.470 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.412 3.474 1.553 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.465 3.239 2.934 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.544 5.078 -0.320 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.886 4.114 -0.981 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.324 3.339 -0.627 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.142 5.307 3.184 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.875 5.689 3.056 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.805 5.928 1.654 1.00 0.00 H new ATOM 355 N HIS A 26 7.372 1.443 -0.766 1.00 0.00 N ATOM 356 CA HIS A 26 8.444 1.093 -1.664 1.00 0.00 C ATOM 357 C HIS A 26 7.870 1.043 -3.076 1.00 0.00 C ATOM 358 O HIS A 26 6.658 1.161 -3.256 1.00 0.00 O ATOM 359 CB HIS A 26 8.907 -0.300 -1.264 1.00 0.00 C ATOM 360 CG HIS A 26 9.279 -0.437 0.189 1.00 0.00 C ATOM 361 ND1 HIS A 26 10.343 0.164 0.823 1.00 0.00 N ATOM 362 CD2 HIS A 26 8.533 -1.076 1.141 1.00 0.00 C ATOM 363 CE1 HIS A 26 10.246 -0.129 2.131 1.00 0.00 C ATOM 364 NE2 HIS A 26 9.149 -0.867 2.374 1.00 0.00 N ATOM 0 H HIS A 26 6.529 0.897 -0.947 1.00 0.00 H new ATOM 0 HA HIS A 26 9.268 1.806 -1.624 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.115 -1.013 -1.493 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.768 -0.573 -1.874 1.00 0.00 H new ATOM 0 HD1 HIS A 26 11.070 0.727 0.382 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.629 -1.641 0.968 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.953 0.186 2.884 1.00 0.00 H new ATOM 372 N GLU A 27 8.721 0.812 -4.072 1.00 0.00 N ATOM 373 CA GLU A 27 8.290 0.728 -5.454 1.00 0.00 C ATOM 374 C GLU A 27 8.148 -0.734 -5.886 1.00 0.00 C ATOM 375 O GLU A 27 8.821 -1.616 -5.351 1.00 0.00 O ATOM 376 CB GLU A 27 9.263 1.496 -6.355 1.00 0.00 C ATOM 377 CG GLU A 27 9.789 2.780 -5.697 1.00 0.00 C ATOM 378 CD GLU A 27 10.553 3.632 -6.700 1.00 0.00 C ATOM 379 OE1 GLU A 27 11.658 3.195 -7.083 1.00 0.00 O ATOM 380 OE2 GLU A 27 10.012 4.697 -7.068 1.00 0.00 O ATOM 0 H GLU A 27 9.724 0.679 -3.939 1.00 0.00 H new ATOM 0 HA GLU A 27 7.308 1.191 -5.551 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.104 0.851 -6.608 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.763 1.750 -7.290 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.956 3.352 -5.289 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.440 2.524 -4.861 1.00 0.00 H new ATOM 387 N GLY A 28 7.266 -0.979 -6.853 1.00 0.00 N ATOM 388 CA GLY A 28 7.104 -2.242 -7.549 1.00 0.00 C ATOM 389 C GLY A 28 7.562 -2.103 -8.995 1.00 0.00 C ATOM 390 O GLY A 28 8.298 -1.180 -9.337 1.00 0.00 O ATOM 0 H GLY A 28 6.617 -0.265 -7.184 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.682 -3.019 -7.049 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.060 -2.552 -7.518 1.00 0.00 H new ATOM 394 N GLU A 29 7.115 -3.029 -9.843 1.00 0.00 N ATOM 395 CA GLU A 29 7.396 -3.066 -11.260 1.00 0.00 C ATOM 396 C GLU A 29 6.906 -1.783 -11.932 1.00 0.00 C ATOM 397 O GLU A 29 7.683 -1.028 -12.511 1.00 0.00 O ATOM 398 CB GLU A 29 6.689 -4.300 -11.842 1.00 0.00 C ATOM 399 CG GLU A 29 7.179 -5.626 -11.234 1.00 0.00 C ATOM 400 CD GLU A 29 6.350 -6.122 -10.056 1.00 0.00 C ATOM 401 OE1 GLU A 29 5.781 -5.293 -9.312 1.00 0.00 O ATOM 402 OE2 GLU A 29 6.268 -7.353 -9.865 1.00 0.00 O ATOM 0 H GLU A 29 6.523 -3.802 -9.539 1.00 0.00 H new ATOM 0 HA GLU A 29 8.469 -3.134 -11.439 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.616 -4.207 -11.676 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.844 -4.324 -12.921 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.178 -6.390 -12.011 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.212 -5.503 -10.909 1.00 0.00 H new ATOM 409 N ASP A 30 5.590 -1.578 -11.859 1.00 0.00 N ATOM 410 CA ASP A 30 4.890 -0.398 -12.336 1.00 0.00 C ATOM 411 C ASP A 30 4.535 0.473 -11.131 1.00 0.00 C ATOM 412 O ASP A 30 5.012 1.596 -10.980 1.00 0.00 O ATOM 413 CB ASP A 30 3.633 -0.856 -13.091 1.00 0.00 C ATOM 414 CG ASP A 30 2.722 0.322 -13.378 1.00 0.00 C ATOM 415 OD1 ASP A 30 1.979 0.663 -12.434 1.00 0.00 O ATOM 416 OD2 ASP A 30 2.786 0.849 -14.507 1.00 0.00 O ATOM 0 H ASP A 30 4.960 -2.265 -11.446 1.00 0.00 H new ATOM 0 HA ASP A 30 5.508 0.189 -13.015 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.919 -1.337 -14.026 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.099 -1.600 -12.500 1.00 0.00 H new ATOM 421 N GLN A 31 3.673 -0.078 -10.276 1.00 0.00 N ATOM 422 CA GLN A 31 3.044 0.635 -9.183 1.00 0.00 C ATOM 423 C GLN A 31 3.952 0.638 -7.954 1.00 0.00 C ATOM 424 O GLN A 31 5.080 0.151 -8.007 1.00 0.00 O ATOM 425 CB GLN A 31 1.676 -0.010 -8.924 1.00 0.00 C ATOM 426 CG GLN A 31 1.786 -1.397 -8.288 1.00 0.00 C ATOM 427 CD GLN A 31 0.440 -2.035 -7.951 1.00 0.00 C ATOM 428 OE1 GLN A 31 0.174 -3.161 -8.354 1.00 0.00 O ATOM 429 NE2 GLN A 31 -0.409 -1.351 -7.191 1.00 0.00 N ATOM 0 H GLN A 31 3.391 -1.057 -10.333 1.00 0.00 H new ATOM 0 HA GLN A 31 2.886 1.684 -9.435 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.091 0.639 -8.272 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.132 -0.089 -9.865 1.00 0.00 H new ATOM 0 HG2 GLN A 31 2.328 -2.055 -8.967 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.379 -1.321 -7.376 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.164 -0.415 -6.868 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.305 -1.762 -6.931 1.00 0.00 H new ATOM 438 N TYR A 32 3.450 1.153 -6.831 1.00 0.00 N ATOM 439 CA TYR A 32 4.153 1.117 -5.555 1.00 0.00 C ATOM 440 C TYR A 32 3.553 0.043 -4.651 1.00 0.00 C ATOM 441 O TYR A 32 2.436 -0.408 -4.889 1.00 0.00 O ATOM 442 CB TYR A 32 4.078 2.484 -4.872 1.00 0.00 C ATOM 443 CG TYR A 32 5.091 3.527 -5.314 1.00 0.00 C ATOM 444 CD1 TYR A 32 5.473 3.664 -6.664 1.00 0.00 C ATOM 445 CD2 TYR A 32 5.681 4.357 -4.343 1.00 0.00 C ATOM 446 CE1 TYR A 32 6.495 4.560 -7.021 1.00 0.00 C ATOM 447 CE2 TYR A 32 6.668 5.286 -4.708 1.00 0.00 C ATOM 448 CZ TYR A 32 7.104 5.359 -6.039 1.00 0.00 C ATOM 449 OH TYR A 32 8.057 6.265 -6.384 1.00 0.00 O ATOM 0 H TYR A 32 2.539 1.609 -6.784 1.00 0.00 H new ATOM 0 HA TYR A 32 5.199 0.874 -5.739 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.080 2.890 -5.034 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.191 2.334 -3.798 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.979 3.079 -7.426 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.373 4.279 -3.311 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.812 4.634 -8.051 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.092 5.944 -3.964 1.00 0.00 H new ATOM 0 HH TYR A 32 8.701 5.847 -6.993 1.00 0.00 H new ATOM 459 N TYR A 33 4.298 -0.344 -3.612 1.00 0.00 N ATOM 460 CA TYR A 33 3.909 -1.304 -2.582 1.00 0.00 C ATOM 461 C TYR A 33 4.246 -0.741 -1.206 1.00 0.00 C ATOM 462 O TYR A 33 4.847 0.323 -1.097 1.00 0.00 O ATOM 463 CB TYR A 33 4.697 -2.603 -2.797 1.00 0.00 C ATOM 464 CG TYR A 33 4.428 -3.294 -4.116 1.00 0.00 C ATOM 465 CD1 TYR A 33 3.124 -3.314 -4.638 1.00 0.00 C ATOM 466 CD2 TYR A 33 5.472 -3.887 -4.843 1.00 0.00 C ATOM 467 CE1 TYR A 33 2.868 -3.852 -5.902 1.00 0.00 C ATOM 468 CE2 TYR A 33 5.206 -4.459 -6.099 1.00 0.00 C ATOM 469 CZ TYR A 33 3.919 -4.386 -6.654 1.00 0.00 C ATOM 470 OH TYR A 33 3.674 -4.908 -7.886 1.00 0.00 O ATOM 0 H TYR A 33 5.237 0.025 -3.461 1.00 0.00 H new ATOM 0 HA TYR A 33 2.838 -1.497 -2.643 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.762 -2.381 -2.729 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.462 -3.293 -1.986 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.310 -2.909 -4.056 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.474 -3.904 -4.440 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.863 -3.855 -6.296 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.997 -4.958 -6.640 1.00 0.00 H new ATOM 0 HH TYR A 33 4.454 -4.768 -8.462 1.00 0.00 H new ATOM 480 N ILE A 34 3.889 -1.481 -0.159 1.00 0.00 N ATOM 481 CA ILE A 34 4.169 -1.182 1.241 1.00 0.00 C ATOM 482 C ILE A 34 4.578 -2.500 1.881 1.00 0.00 C ATOM 483 O ILE A 34 3.932 -3.507 1.609 1.00 0.00 O ATOM 484 CB ILE A 34 2.893 -0.657 1.928 1.00 0.00 C ATOM 485 CG1 ILE A 34 2.468 0.728 1.413 1.00 0.00 C ATOM 486 CG2 ILE A 34 3.064 -0.562 3.454 1.00 0.00 C ATOM 487 CD1 ILE A 34 0.969 0.791 1.111 1.00 0.00 C ATOM 0 H ILE A 34 3.369 -2.351 -0.272 1.00 0.00 H new ATOM 0 HA ILE A 34 4.947 -0.425 1.338 1.00 0.00 H new ATOM 0 HB ILE A 34 2.119 -1.384 1.681 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.720 1.484 2.156 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.030 0.968 0.510 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.143 -0.188 3.901 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.288 -1.550 3.857 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.883 0.119 3.687 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.712 1.787 0.750 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.720 0.053 0.348 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.406 0.578 2.019 1.00 0.00 H new ATOM 499 N ASP A 35 5.607 -2.520 2.732 1.00 0.00 N ATOM 500 CA ASP A 35 5.874 -3.667 3.576 1.00 0.00 C ATOM 501 C ASP A 35 4.872 -3.657 4.740 1.00 0.00 C ATOM 502 O ASP A 35 4.970 -2.777 5.599 1.00 0.00 O ATOM 503 CB ASP A 35 7.318 -3.635 4.077 1.00 0.00 C ATOM 504 CG ASP A 35 7.623 -4.892 4.879 1.00 0.00 C ATOM 505 OD1 ASP A 35 6.796 -5.225 5.758 1.00 0.00 O ATOM 506 OD2 ASP A 35 8.667 -5.512 4.594 1.00 0.00 O ATOM 0 H ASP A 35 6.265 -1.749 2.848 1.00 0.00 H new ATOM 0 HA ASP A 35 5.752 -4.590 3.009 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.002 -3.559 3.232 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.476 -2.752 4.696 1.00 0.00 H new ATOM 511 N PRO A 36 3.901 -4.585 4.797 1.00 0.00 N ATOM 512 CA PRO A 36 2.886 -4.542 5.831 1.00 0.00 C ATOM 513 C PRO A 36 3.395 -5.016 7.187 1.00 0.00 C ATOM 514 O PRO A 36 2.671 -4.882 8.169 1.00 0.00 O ATOM 515 CB PRO A 36 1.762 -5.476 5.389 1.00 0.00 C ATOM 516 CG PRO A 36 2.259 -6.179 4.122 1.00 0.00 C ATOM 517 CD PRO A 36 3.718 -5.752 3.949 1.00 0.00 C ATOM 0 HA PRO A 36 2.563 -3.508 5.954 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.529 -6.200 6.169 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.848 -4.917 5.190 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.178 -7.262 4.219 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.663 -5.891 3.256 1.00 0.00 H new ATOM 0 HD2 PRO A 36 4.396 -6.555 4.239 1.00 0.00 H new ATOM 0 HD3 PRO A 36 3.933 -5.514 2.907 1.00 0.00 H new ATOM 525 N ASP A 37 4.568 -5.646 7.238 1.00 0.00 N ATOM 526 CA ASP A 37 5.101 -6.264 8.415 1.00 0.00 C ATOM 527 C ASP A 37 6.041 -5.262 9.096 1.00 0.00 C ATOM 528 O ASP A 37 6.175 -5.272 10.319 1.00 0.00 O ATOM 529 CB ASP A 37 5.737 -7.566 7.962 1.00 0.00 C ATOM 530 CG ASP A 37 4.741 -8.683 7.627 1.00 0.00 C ATOM 531 OD1 ASP A 37 3.511 -8.490 7.766 1.00 0.00 O ATOM 532 OD2 ASP A 37 5.182 -9.746 7.144 1.00 0.00 O ATOM 0 H ASP A 37 5.180 -5.734 6.427 1.00 0.00 H new ATOM 0 HA ASP A 37 4.361 -6.519 9.173 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.350 -7.369 7.083 1.00 0.00 H new ATOM 0 HB3 ASP A 37 6.408 -7.919 8.745 1.00 0.00 H new ATOM 537 N VAL A 38 6.641 -4.348 8.320 1.00 0.00 N ATOM 538 CA VAL A 38 7.218 -3.119 8.844 1.00 0.00 C ATOM 539 C VAL A 38 6.099 -2.172 9.281 1.00 0.00 C ATOM 540 O VAL A 38 6.152 -1.642 10.390 1.00 0.00 O ATOM 541 CB VAL A 38 8.144 -2.453 7.810 1.00 0.00 C ATOM 542 CG1 VAL A 38 8.562 -1.052 8.274 1.00 0.00 C ATOM 543 CG2 VAL A 38 9.393 -3.315 7.580 1.00 0.00 C ATOM 0 H VAL A 38 6.736 -4.448 7.309 1.00 0.00 H new ATOM 0 HA VAL A 38 7.831 -3.360 9.712 1.00 0.00 H new ATOM 0 HB VAL A 38 7.593 -2.361 6.874 1.00 0.00 H new ATOM 0 HG11 VAL A 38 9.216 -0.601 7.527 1.00 0.00 H new ATOM 0 HG12 VAL A 38 7.675 -0.431 8.402 1.00 0.00 H new ATOM 0 HG13 VAL A 38 9.093 -1.126 9.223 1.00 0.00 H new ATOM 0 HG21 VAL A 38 10.039 -2.832 6.847 1.00 0.00 H new ATOM 0 HG22 VAL A 38 9.934 -3.430 8.519 1.00 0.00 H new ATOM 0 HG23 VAL A 38 9.095 -4.296 7.210 1.00 0.00 H new ATOM 553 N CYS A 39 5.114 -1.916 8.409 1.00 0.00 N ATOM 554 CA CYS A 39 3.989 -1.052 8.753 1.00 0.00 C ATOM 555 C CYS A 39 3.301 -1.552 10.036 1.00 0.00 C ATOM 556 O CYS A 39 3.204 -2.754 10.273 1.00 0.00 O ATOM 557 CB CYS A 39 3.014 -1.031 7.611 1.00 0.00 C ATOM 558 SG CYS A 39 1.468 -0.133 7.920 1.00 0.00 S ATOM 0 H CYS A 39 5.078 -2.297 7.463 1.00 0.00 H new ATOM 0 HA CYS A 39 4.353 -0.041 8.935 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.505 -0.587 6.745 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.770 -2.060 7.346 1.00 0.00 H new ATOM 563 N ILE A 40 2.832 -0.625 10.875 1.00 0.00 N ATOM 564 CA ILE A 40 2.285 -0.921 12.196 1.00 0.00 C ATOM 565 C ILE A 40 0.772 -0.672 12.266 1.00 0.00 C ATOM 566 O ILE A 40 0.254 -0.326 13.325 1.00 0.00 O ATOM 567 CB ILE A 40 3.092 -0.165 13.274 1.00 0.00 C ATOM 568 CG1 ILE A 40 3.177 1.365 13.096 1.00 0.00 C ATOM 569 CG2 ILE A 40 4.515 -0.735 13.347 1.00 0.00 C ATOM 570 CD1 ILE A 40 2.140 2.098 13.949 1.00 0.00 C ATOM 0 H ILE A 40 2.823 0.370 10.649 1.00 0.00 H new ATOM 0 HA ILE A 40 2.395 -1.987 12.397 1.00 0.00 H new ATOM 0 HB ILE A 40 2.537 -0.323 14.199 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.176 1.707 13.366 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.027 1.617 12.046 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.083 -0.200 14.108 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.470 -1.793 13.604 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.004 -0.617 12.380 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.235 3.173 13.793 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.139 1.777 13.661 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.306 1.868 15.001 1.00 0.00 H new ATOM 582 N ASP A 41 0.051 -0.858 11.152 1.00 0.00 N ATOM 583 CA ASP A 41 -1.382 -0.560 11.055 1.00 0.00 C ATOM 584 C ASP A 41 -1.718 0.861 11.529 1.00 0.00 C ATOM 585 O ASP A 41 -2.708 1.087 12.223 1.00 0.00 O ATOM 586 CB ASP A 41 -2.233 -1.635 11.756 1.00 0.00 C ATOM 587 CG ASP A 41 -2.305 -2.908 10.941 1.00 0.00 C ATOM 588 OD1 ASP A 41 -2.793 -2.871 9.791 1.00 0.00 O ATOM 589 OD2 ASP A 41 -1.810 -3.962 11.376 1.00 0.00 O ATOM 0 H ASP A 41 0.450 -1.222 10.287 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.644 -0.591 9.997 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.809 -1.853 12.736 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.240 -1.251 11.922 1.00 0.00 H new ATOM 594 N CYS A 42 -0.894 1.835 11.131 1.00 0.00 N ATOM 595 CA CYS A 42 -0.992 3.201 11.634 1.00 0.00 C ATOM 596 C CYS A 42 -2.048 4.049 10.904 1.00 0.00 C ATOM 597 O CYS A 42 -2.583 5.004 11.466 1.00 0.00 O ATOM 598 CB CYS A 42 0.372 3.850 11.620 1.00 0.00 C ATOM 599 SG CYS A 42 0.703 5.012 10.278 1.00 0.00 S ATOM 0 H CYS A 42 -0.144 1.696 10.454 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.345 3.146 12.664 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.509 4.374 12.566 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.124 3.062 11.581 1.00 0.00 H new ATOM 604 N GLY A 43 -2.335 3.708 9.645 1.00 0.00 N ATOM 605 CA GLY A 43 -3.113 4.535 8.735 1.00 0.00 C ATOM 606 C GLY A 43 -2.298 5.725 8.214 1.00 0.00 C ATOM 607 O GLY A 43 -1.106 5.597 7.913 1.00 0.00 O ATOM 0 H GLY A 43 -2.024 2.831 9.227 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.453 3.930 7.894 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -4.004 4.900 9.246 1.00 0.00 H new ATOM 611 N ALA A 44 -2.962 6.875 8.058 1.00 0.00 N ATOM 612 CA ALA A 44 -2.456 8.143 7.541 1.00 0.00 C ATOM 613 C ALA A 44 -2.287 8.076 6.022 1.00 0.00 C ATOM 614 O ALA A 44 -2.864 8.870 5.278 1.00 0.00 O ATOM 615 CB ALA A 44 -1.174 8.589 8.259 1.00 0.00 C ATOM 0 H ALA A 44 -3.947 6.945 8.312 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.198 8.913 7.753 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.834 9.537 7.841 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.377 8.713 9.323 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.400 7.834 8.123 1.00 0.00 H new ATOM 621 N CYS A 45 -1.484 7.117 5.568 1.00 0.00 N ATOM 622 CA CYS A 45 -1.223 6.871 4.163 1.00 0.00 C ATOM 623 C CYS A 45 -2.516 6.516 3.406 1.00 0.00 C ATOM 624 O CYS A 45 -2.681 6.949 2.266 1.00 0.00 O ATOM 625 CB CYS A 45 -0.114 5.851 4.042 1.00 0.00 C ATOM 626 SG CYS A 45 -0.480 4.224 4.736 1.00 0.00 S ATOM 0 H CYS A 45 -0.987 6.477 6.187 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.870 7.778 3.673 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.132 5.730 2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.775 6.246 4.534 1.00 0.00 H new ATOM 631 N GLU A 46 -3.479 5.813 4.024 1.00 0.00 N ATOM 632 CA GLU A 46 -4.757 5.570 3.361 1.00 0.00 C ATOM 633 C GLU A 46 -5.495 6.879 3.137 1.00 0.00 C ATOM 634 O GLU A 46 -6.047 7.120 2.067 1.00 0.00 O ATOM 635 CB GLU A 46 -5.644 4.543 4.089 1.00 0.00 C ATOM 636 CG GLU A 46 -6.495 5.006 5.288 1.00 0.00 C ATOM 637 CD GLU A 46 -5.694 5.400 6.514 1.00 0.00 C ATOM 638 OE1 GLU A 46 -4.877 6.336 6.391 1.00 0.00 O ATOM 639 OE2 GLU A 46 -5.920 4.772 7.569 1.00 0.00 O ATOM 0 H GLU A 46 -3.395 5.414 4.959 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.526 5.122 2.395 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.321 4.112 3.352 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.997 3.737 4.436 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.103 5.856 4.979 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.182 4.205 5.561 1.00 0.00 H new ATOM 646 N ALA A 47 -5.525 7.714 4.173 1.00 0.00 N ATOM 647 CA ALA A 47 -6.263 8.953 4.132 1.00 0.00 C ATOM 648 C ALA A 47 -5.655 9.881 3.081 1.00 0.00 C ATOM 649 O ALA A 47 -6.385 10.578 2.380 1.00 0.00 O ATOM 650 CB ALA A 47 -6.285 9.609 5.515 1.00 0.00 C ATOM 0 H ALA A 47 -5.039 7.544 5.054 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.296 8.749 3.850 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.846 10.542 5.466 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.761 8.937 6.229 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.264 9.815 5.836 1.00 0.00 H new ATOM 656 N VAL A 48 -4.321 9.907 2.981 1.00 0.00 N ATOM 657 CA VAL A 48 -3.643 10.737 2.008 1.00 0.00 C ATOM 658 C VAL A 48 -3.895 10.230 0.580 1.00 0.00 C ATOM 659 O VAL A 48 -4.035 11.043 -0.332 1.00 0.00 O ATOM 660 CB VAL A 48 -2.158 10.883 2.388 1.00 0.00 C ATOM 661 CG1 VAL A 48 -1.204 10.043 1.537 1.00 0.00 C ATOM 662 CG2 VAL A 48 -1.726 12.352 2.408 1.00 0.00 C ATOM 0 H VAL A 48 -3.697 9.356 3.570 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.057 11.745 2.021 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.083 10.480 3.398 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.179 10.205 1.871 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.457 8.988 1.641 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.295 10.336 0.491 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -0.673 12.418 2.680 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.874 12.788 1.420 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -2.324 12.897 3.138 1.00 0.00 H new ATOM 672 N CYS A 49 -3.940 8.905 0.373 1.00 0.00 N ATOM 673 CA CYS A 49 -4.144 8.323 -0.949 1.00 0.00 C ATOM 674 C CYS A 49 -5.502 8.762 -1.529 1.00 0.00 C ATOM 675 O CYS A 49 -6.543 8.387 -0.987 1.00 0.00 O ATOM 676 CB CYS A 49 -4.074 6.818 -0.879 1.00 0.00 C ATOM 677 SG CYS A 49 -4.233 6.014 -2.485 1.00 0.00 S ATOM 0 H CYS A 49 -3.836 8.216 1.118 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.351 8.681 -1.606 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.125 6.527 -0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.864 6.456 -0.221 1.00 0.00 H new ATOM 682 N PRO A 50 -5.542 9.533 -2.631 1.00 0.00 N ATOM 683 CA PRO A 50 -6.778 10.120 -3.135 1.00 0.00 C ATOM 684 C PRO A 50 -7.829 9.062 -3.466 1.00 0.00 C ATOM 685 O PRO A 50 -9.023 9.294 -3.298 1.00 0.00 O ATOM 686 CB PRO A 50 -6.406 10.946 -4.371 1.00 0.00 C ATOM 687 CG PRO A 50 -4.949 10.604 -4.683 1.00 0.00 C ATOM 688 CD PRO A 50 -4.399 9.915 -3.437 1.00 0.00 C ATOM 0 HA PRO A 50 -7.233 10.748 -2.369 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -7.053 10.701 -5.213 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -6.524 12.012 -4.178 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -4.880 9.950 -5.552 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -4.379 11.504 -4.915 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.807 9.041 -3.708 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.742 10.585 -2.883 1.00 0.00 H new ATOM 696 N VAL A 51 -7.379 7.906 -3.958 1.00 0.00 N ATOM 697 CA VAL A 51 -8.245 6.812 -4.366 1.00 0.00 C ATOM 698 C VAL A 51 -8.497 5.862 -3.182 1.00 0.00 C ATOM 699 O VAL A 51 -9.357 4.990 -3.270 1.00 0.00 O ATOM 700 CB VAL A 51 -7.602 6.100 -5.575 1.00 0.00 C ATOM 701 CG1 VAL A 51 -8.572 5.125 -6.258 1.00 0.00 C ATOM 702 CG2 VAL A 51 -7.156 7.095 -6.661 1.00 0.00 C ATOM 0 H VAL A 51 -6.387 7.706 -4.084 1.00 0.00 H new ATOM 0 HA VAL A 51 -9.221 7.187 -4.673 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.746 5.567 -5.161 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -8.074 4.648 -7.103 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -8.885 4.363 -5.544 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -9.446 5.670 -6.613 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -6.709 6.550 -7.493 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.020 7.656 -7.017 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.422 7.785 -6.243 1.00 0.00 H new ATOM 712 N SER A 52 -7.761 6.008 -2.071 1.00 0.00 N ATOM 713 CA SER A 52 -7.681 5.043 -0.977 1.00 0.00 C ATOM 714 C SER A 52 -7.356 3.630 -1.473 1.00 0.00 C ATOM 715 O SER A 52 -7.832 2.644 -0.923 1.00 0.00 O ATOM 716 CB SER A 52 -8.920 5.106 -0.063 1.00 0.00 C ATOM 717 OG SER A 52 -10.112 4.663 -0.696 1.00 0.00 O ATOM 0 H SER A 52 -7.185 6.834 -1.908 1.00 0.00 H new ATOM 0 HA SER A 52 -6.836 5.331 -0.351 1.00 0.00 H new ATOM 0 HB2 SER A 52 -8.740 4.497 0.823 1.00 0.00 H new ATOM 0 HB3 SER A 52 -9.059 6.132 0.278 1.00 0.00 H new ATOM 0 HG SER A 52 -9.984 4.659 -1.668 1.00 0.00 H new ATOM 723 N ALA A 53 -6.508 3.519 -2.499 1.00 0.00 N ATOM 724 CA ALA A 53 -6.030 2.235 -2.995 1.00 0.00 C ATOM 725 C ALA A 53 -5.320 1.459 -1.881 1.00 0.00 C ATOM 726 O ALA A 53 -5.358 0.229 -1.855 1.00 0.00 O ATOM 727 CB ALA A 53 -5.086 2.459 -4.179 1.00 0.00 C ATOM 0 H ALA A 53 -6.136 4.321 -3.007 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.883 1.644 -3.329 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -4.730 1.497 -4.548 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.618 2.979 -4.976 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -4.236 3.061 -3.858 1.00 0.00 H new ATOM 733 N ILE A 54 -4.663 2.184 -0.972 1.00 0.00 N ATOM 734 CA ILE A 54 -4.092 1.616 0.236 1.00 0.00 C ATOM 735 C ILE A 54 -5.242 1.172 1.146 1.00 0.00 C ATOM 736 O ILE A 54 -5.945 2.010 1.708 1.00 0.00 O ATOM 737 CB ILE A 54 -3.164 2.641 0.915 1.00 0.00 C ATOM 738 CG1 ILE A 54 -1.986 2.962 -0.019 1.00 0.00 C ATOM 739 CG2 ILE A 54 -2.663 2.104 2.263 1.00 0.00 C ATOM 740 CD1 ILE A 54 -1.083 4.088 0.494 1.00 0.00 C ATOM 0 H ILE A 54 -4.515 3.189 -1.061 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.478 0.746 0.006 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.721 3.558 1.109 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.387 2.062 -0.156 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.375 3.238 -0.999 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -2.009 2.842 2.728 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.514 1.910 2.916 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.110 1.178 2.103 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -0.274 4.258 -0.217 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.667 5.001 0.604 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.664 3.807 1.460 1.00 0.00 H new ATOM 752 N TYR A 55 -5.428 -0.142 1.290 1.00 0.00 N ATOM 753 CA TYR A 55 -6.451 -0.750 2.120 1.00 0.00 C ATOM 754 C TYR A 55 -5.837 -1.780 3.057 1.00 0.00 C ATOM 755 O TYR A 55 -4.781 -2.350 2.799 1.00 0.00 O ATOM 756 CB TYR A 55 -7.523 -1.393 1.244 1.00 0.00 C ATOM 757 CG TYR A 55 -8.489 -0.452 0.546 1.00 0.00 C ATOM 758 CD1 TYR A 55 -9.200 0.519 1.281 1.00 0.00 C ATOM 759 CD2 TYR A 55 -8.779 -0.634 -0.819 1.00 0.00 C ATOM 760 CE1 TYR A 55 -10.119 1.360 0.631 1.00 0.00 C ATOM 761 CE2 TYR A 55 -9.734 0.174 -1.457 1.00 0.00 C ATOM 762 CZ TYR A 55 -10.340 1.224 -0.750 1.00 0.00 C ATOM 763 OH TYR A 55 -11.068 2.161 -1.416 1.00 0.00 O ATOM 0 H TYR A 55 -4.846 -0.830 0.812 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.916 0.027 2.727 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -7.025 -1.995 0.484 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -8.103 -2.078 1.863 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -9.038 0.616 2.344 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -8.264 -1.400 -1.379 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -10.655 2.111 1.193 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -10.001 -0.012 -2.487 1.00 0.00 H new ATOM 0 HH TYR A 55 -10.748 3.056 -1.176 1.00 0.00 H new ATOM 773 N HIS A 56 -6.512 -2.017 4.176 1.00 0.00 N ATOM 774 CA HIS A 56 -6.072 -2.981 5.162 1.00 0.00 C ATOM 775 C HIS A 56 -6.236 -4.402 4.615 1.00 0.00 C ATOM 776 O HIS A 56 -7.198 -4.673 3.901 1.00 0.00 O ATOM 777 CB HIS A 56 -6.908 -2.750 6.425 1.00 0.00 C ATOM 778 CG HIS A 56 -6.610 -3.733 7.525 1.00 0.00 C ATOM 779 ND1 HIS A 56 -7.386 -4.809 7.890 1.00 0.00 N ATOM 780 CD2 HIS A 56 -5.452 -3.790 8.247 1.00 0.00 C ATOM 781 CE1 HIS A 56 -6.689 -5.514 8.799 1.00 0.00 C ATOM 782 NE2 HIS A 56 -5.499 -4.939 9.039 1.00 0.00 N ATOM 0 H HIS A 56 -7.381 -1.542 4.420 1.00 0.00 H new ATOM 0 HA HIS A 56 -5.015 -2.858 5.398 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.728 -1.740 6.792 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -7.966 -2.812 6.169 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -4.644 -3.074 8.212 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -7.039 -6.420 9.272 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -4.774 -5.275 9.673 1.00 0.00 H new ATOM 790 N GLU A 57 -5.324 -5.313 4.968 1.00 0.00 N ATOM 791 CA GLU A 57 -5.258 -6.683 4.479 1.00 0.00 C ATOM 792 C GLU A 57 -6.619 -7.371 4.405 1.00 0.00 C ATOM 793 O GLU A 57 -6.921 -8.066 3.439 1.00 0.00 O ATOM 794 CB GLU A 57 -4.348 -7.495 5.406 1.00 0.00 C ATOM 795 CG GLU A 57 -2.964 -6.903 5.613 1.00 0.00 C ATOM 796 CD GLU A 57 -2.067 -7.742 6.503 1.00 0.00 C ATOM 797 OE1 GLU A 57 -1.875 -8.931 6.181 1.00 0.00 O ATOM 798 OE2 GLU A 57 -1.512 -7.169 7.464 1.00 0.00 O ATOM 0 H GLU A 57 -4.580 -5.100 5.633 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.868 -6.638 3.462 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.835 -7.594 6.376 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -4.241 -8.501 4.999 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.483 -6.778 4.643 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.065 -5.909 6.049 1.00 0.00 H new ATOM 805 N ASP A 58 -7.422 -7.211 5.454 1.00 0.00 N ATOM 806 CA ASP A 58 -8.677 -7.925 5.567 1.00 0.00 C ATOM 807 C ASP A 58 -9.718 -7.319 4.634 1.00 0.00 C ATOM 808 O ASP A 58 -10.364 -8.046 3.877 1.00 0.00 O ATOM 809 CB ASP A 58 -9.159 -7.927 7.015 1.00 0.00 C ATOM 810 CG ASP A 58 -10.408 -8.788 7.130 1.00 0.00 C ATOM 811 OD1 ASP A 58 -10.371 -9.907 6.574 1.00 0.00 O ATOM 812 OD2 ASP A 58 -11.371 -8.297 7.755 1.00 0.00 O ATOM 0 H ASP A 58 -7.219 -6.589 6.237 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.523 -8.961 5.266 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.377 -8.312 7.670 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.374 -6.909 7.340 1.00 0.00 H new ATOM 817 N PHE A 59 -9.824 -5.982 4.662 1.00 0.00 N ATOM 818 CA PHE A 59 -10.676 -5.179 3.818 1.00 0.00 C ATOM 819 C PHE A 59 -10.330 -5.453 2.362 1.00 0.00 C ATOM 820 O PHE A 59 -11.201 -5.448 1.495 1.00 0.00 O ATOM 821 CB PHE A 59 -10.390 -3.707 4.124 1.00 0.00 C ATOM 822 CG PHE A 59 -10.843 -3.128 5.454 1.00 0.00 C ATOM 823 CD1 PHE A 59 -11.292 -3.943 6.513 1.00 0.00 C ATOM 824 CD2 PHE A 59 -10.775 -1.732 5.635 1.00 0.00 C ATOM 825 CE1 PHE A 59 -11.628 -3.368 7.751 1.00 0.00 C ATOM 826 CE2 PHE A 59 -11.125 -1.157 6.868 1.00 0.00 C ATOM 827 CZ PHE A 59 -11.540 -1.976 7.931 1.00 0.00 C ATOM 0 H PHE A 59 -9.282 -5.416 5.315 1.00 0.00 H new ATOM 0 HA PHE A 59 -11.725 -5.414 3.998 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -9.312 -3.559 4.051 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -10.847 -3.112 3.334 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -11.378 -5.010 6.373 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -10.452 -1.100 4.821 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -11.955 -3.997 8.566 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -11.075 -0.086 6.998 1.00 0.00 H new ATOM 0 HZ PHE A 59 -11.791 -1.537 8.885 1.00 0.00 H new ATOM 837 N VAL A 60 -9.038 -5.656 2.098 1.00 0.00 N ATOM 838 CA VAL A 60 -8.578 -6.017 0.775 1.00 0.00 C ATOM 839 C VAL A 60 -9.302 -7.293 0.319 1.00 0.00 C ATOM 840 O VAL A 60 -9.256 -8.307 1.019 1.00 0.00 O ATOM 841 CB VAL A 60 -7.038 -6.105 0.752 1.00 0.00 C ATOM 842 CG1 VAL A 60 -6.533 -7.150 -0.244 1.00 0.00 C ATOM 843 CG2 VAL A 60 -6.480 -4.727 0.381 1.00 0.00 C ATOM 0 H VAL A 60 -8.296 -5.574 2.793 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.830 -5.246 0.047 1.00 0.00 H new ATOM 0 HB VAL A 60 -6.696 -6.412 1.740 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -5.443 -7.175 -0.224 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -6.924 -8.131 0.028 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -6.872 -6.890 -1.247 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.391 -4.769 0.360 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.851 -4.437 -0.602 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.800 -3.994 1.121 1.00 0.00 H new ATOM 853 N PRO A 61 -9.985 -7.255 -0.837 1.00 0.00 N ATOM 854 CA PRO A 61 -10.756 -8.387 -1.318 1.00 0.00 C ATOM 855 C PRO A 61 -9.825 -9.557 -1.602 1.00 0.00 C ATOM 856 O PRO A 61 -8.664 -9.355 -1.942 1.00 0.00 O ATOM 857 CB PRO A 61 -11.462 -7.917 -2.593 1.00 0.00 C ATOM 858 CG PRO A 61 -10.699 -6.665 -3.036 1.00 0.00 C ATOM 859 CD PRO A 61 -10.020 -6.142 -1.771 1.00 0.00 C ATOM 0 HA PRO A 61 -11.485 -8.727 -0.582 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -11.437 -8.687 -3.364 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -12.511 -7.692 -2.402 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -9.966 -6.903 -3.807 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.375 -5.920 -3.457 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -9.013 -5.786 -1.989 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.572 -5.301 -1.353 1.00 0.00 H new ATOM 867 N GLU A 62 -10.335 -10.780 -1.488 1.00 0.00 N ATOM 868 CA GLU A 62 -9.666 -12.029 -1.729 1.00 0.00 C ATOM 869 C GLU A 62 -8.873 -11.995 -3.034 1.00 0.00 C ATOM 870 O GLU A 62 -7.707 -12.380 -3.061 1.00 0.00 O ATOM 871 CB GLU A 62 -10.794 -13.059 -1.724 1.00 0.00 C ATOM 872 CG GLU A 62 -11.120 -13.531 -0.296 1.00 0.00 C ATOM 873 CD GLU A 62 -11.524 -12.380 0.617 1.00 0.00 C ATOM 874 OE1 GLU A 62 -12.315 -11.537 0.140 1.00 0.00 O ATOM 875 OE2 GLU A 62 -10.950 -12.287 1.724 1.00 0.00 O ATOM 0 H GLU A 62 -11.304 -10.921 -1.201 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.913 -12.268 -0.978 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -11.686 -12.626 -2.178 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.509 -13.915 -2.335 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -11.927 -14.262 -0.333 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.251 -14.037 0.124 1.00 0.00 H new ATOM 882 N GLU A 63 -9.498 -11.462 -4.086 1.00 0.00 N ATOM 883 CA GLU A 63 -8.857 -11.160 -5.362 1.00 0.00 C ATOM 884 C GLU A 63 -7.462 -10.548 -5.145 1.00 0.00 C ATOM 885 O GLU A 63 -6.463 -10.991 -5.713 1.00 0.00 O ATOM 886 CB GLU A 63 -9.770 -10.199 -6.132 1.00 0.00 C ATOM 887 CG GLU A 63 -9.348 -9.974 -7.591 1.00 0.00 C ATOM 888 CD GLU A 63 -9.885 -11.054 -8.523 1.00 0.00 C ATOM 889 OE1 GLU A 63 -11.125 -11.217 -8.539 1.00 0.00 O ATOM 890 OE2 GLU A 63 -9.052 -11.695 -9.197 1.00 0.00 O ATOM 0 H GLU A 63 -10.490 -11.223 -4.071 1.00 0.00 H new ATOM 0 HA GLU A 63 -8.714 -12.075 -5.936 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -10.788 -10.588 -6.114 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -9.787 -9.239 -5.617 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -9.706 -9.000 -7.924 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -8.260 -9.952 -7.653 1.00 0.00 H new ATOM 897 N TRP A 64 -7.406 -9.521 -4.294 1.00 0.00 N ATOM 898 CA TRP A 64 -6.242 -8.691 -4.041 1.00 0.00 C ATOM 899 C TRP A 64 -5.498 -9.063 -2.753 1.00 0.00 C ATOM 900 O TRP A 64 -4.390 -8.578 -2.542 1.00 0.00 O ATOM 901 CB TRP A 64 -6.666 -7.215 -4.138 1.00 0.00 C ATOM 902 CG TRP A 64 -7.195 -6.791 -5.485 1.00 0.00 C ATOM 903 CD1 TRP A 64 -6.880 -7.377 -6.665 1.00 0.00 C ATOM 904 CD2 TRP A 64 -8.105 -5.695 -5.835 1.00 0.00 C ATOM 905 NE1 TRP A 64 -7.519 -6.732 -7.698 1.00 0.00 N ATOM 906 CE2 TRP A 64 -8.325 -5.725 -7.242 1.00 0.00 C ATOM 907 CE3 TRP A 64 -8.746 -4.655 -5.125 1.00 0.00 C ATOM 908 CZ2 TRP A 64 -9.153 -4.813 -7.905 1.00 0.00 C ATOM 909 CZ3 TRP A 64 -9.479 -3.659 -5.803 1.00 0.00 C ATOM 910 CH2 TRP A 64 -9.706 -3.749 -7.186 1.00 0.00 C ATOM 0 H TRP A 64 -8.214 -9.238 -3.739 1.00 0.00 H new ATOM 0 HA TRP A 64 -5.489 -8.875 -4.807 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -7.432 -7.023 -3.387 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -5.809 -6.589 -3.888 1.00 0.00 H new ATOM 0 HD1 TRP A 64 -6.223 -8.227 -6.778 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -7.406 -6.974 -8.682 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -8.674 -4.622 -4.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -9.362 -4.929 -8.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -9.871 -2.817 -5.252 1.00 0.00 H new ATOM 0 HH2 TRP A 64 -10.303 -3.003 -7.690 1.00 0.00 H new ATOM 921 N LYS A 65 -6.000 -10.005 -1.951 1.00 0.00 N ATOM 922 CA LYS A 65 -5.194 -10.669 -0.921 1.00 0.00 C ATOM 923 C LYS A 65 -3.900 -11.226 -1.552 1.00 0.00 C ATOM 924 O LYS A 65 -2.839 -11.248 -0.920 1.00 0.00 O ATOM 925 CB LYS A 65 -6.009 -11.735 -0.180 1.00 0.00 C ATOM 926 CG LYS A 65 -7.024 -11.018 0.724 1.00 0.00 C ATOM 927 CD LYS A 65 -7.634 -11.946 1.781 1.00 0.00 C ATOM 928 CE LYS A 65 -8.123 -11.103 2.966 1.00 0.00 C ATOM 929 NZ LYS A 65 -9.398 -10.388 2.705 1.00 0.00 N ATOM 0 H LYS A 65 -6.967 -10.327 -1.995 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.901 -9.941 -0.164 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -6.523 -12.383 -0.890 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.353 -12.371 0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -6.534 -10.181 1.221 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -7.821 -10.601 0.109 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.463 -12.510 1.353 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.894 -12.672 2.116 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.251 -11.751 3.833 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -7.354 -10.374 3.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.589 -9.724 3.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.324 -9.862 1.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.175 -11.076 2.639 1.00 0.00 H new ATOM 943 N SER A 66 -3.968 -11.610 -2.830 1.00 0.00 N ATOM 944 CA SER A 66 -2.820 -11.882 -3.682 1.00 0.00 C ATOM 945 C SER A 66 -1.749 -10.783 -3.589 1.00 0.00 C ATOM 946 O SER A 66 -0.576 -11.072 -3.349 1.00 0.00 O ATOM 947 CB SER A 66 -3.326 -12.034 -5.122 1.00 0.00 C ATOM 948 OG SER A 66 -4.493 -12.834 -5.124 1.00 0.00 O ATOM 0 H SER A 66 -4.858 -11.743 -3.311 1.00 0.00 H new ATOM 0 HA SER A 66 -2.337 -12.800 -3.347 1.00 0.00 H new ATOM 0 HB2 SER A 66 -3.541 -11.055 -5.550 1.00 0.00 H new ATOM 0 HB3 SER A 66 -2.556 -12.491 -5.744 1.00 0.00 H new ATOM 0 HG SER A 66 -5.263 -12.288 -5.387 1.00 0.00 H new ATOM 954 N TYR A 67 -2.134 -9.516 -3.779 1.00 0.00 N ATOM 955 CA TYR A 67 -1.196 -8.401 -3.736 1.00 0.00 C ATOM 956 C TYR A 67 -0.593 -8.248 -2.356 1.00 0.00 C ATOM 957 O TYR A 67 0.550 -7.818 -2.245 1.00 0.00 O ATOM 958 CB TYR A 67 -1.867 -7.064 -4.065 1.00 0.00 C ATOM 959 CG TYR A 67 -2.025 -6.780 -5.543 1.00 0.00 C ATOM 960 CD1 TYR A 67 -0.892 -6.497 -6.328 1.00 0.00 C ATOM 961 CD2 TYR A 67 -3.303 -6.757 -6.130 1.00 0.00 C ATOM 962 CE1 TYR A 67 -1.037 -6.217 -7.697 1.00 0.00 C ATOM 963 CE2 TYR A 67 -3.449 -6.451 -7.493 1.00 0.00 C ATOM 964 CZ TYR A 67 -2.317 -6.155 -8.272 1.00 0.00 C ATOM 965 OH TYR A 67 -2.443 -5.894 -9.602 1.00 0.00 O ATOM 0 H TYR A 67 -3.099 -9.241 -3.965 1.00 0.00 H new ATOM 0 HA TYR A 67 -0.434 -8.634 -4.480 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -2.852 -7.043 -3.598 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -1.284 -6.260 -3.615 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.090 -6.495 -5.878 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -4.175 -6.975 -5.531 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -0.163 -6.049 -8.308 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -4.431 -6.443 -7.943 1.00 0.00 H new ATOM 0 HH TYR A 67 -3.340 -5.542 -9.783 1.00 0.00 H new ATOM 975 N ILE A 68 -1.354 -8.522 -1.299 1.00 0.00 N ATOM 976 CA ILE A 68 -0.847 -8.340 0.040 1.00 0.00 C ATOM 977 C ILE A 68 0.301 -9.316 0.250 1.00 0.00 C ATOM 978 O ILE A 68 1.393 -8.940 0.681 1.00 0.00 O ATOM 979 CB ILE A 68 -2.009 -8.535 1.025 1.00 0.00 C ATOM 980 CG1 ILE A 68 -2.926 -7.308 1.108 1.00 0.00 C ATOM 981 CG2 ILE A 68 -1.541 -8.890 2.438 1.00 0.00 C ATOM 982 CD1 ILE A 68 -3.004 -6.421 -0.140 1.00 0.00 C ATOM 0 H ILE A 68 -2.313 -8.867 -1.352 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.451 -7.338 0.206 1.00 0.00 H new ATOM 0 HB ILE A 68 -2.571 -9.376 0.618 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -3.933 -7.651 1.345 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -2.595 -6.691 1.944 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.407 -9.015 3.088 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -0.971 -9.819 2.410 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -0.910 -8.089 2.824 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -3.684 -5.590 0.046 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -2.012 -6.034 -0.374 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -3.372 -7.008 -0.981 1.00 0.00 H new ATOM 994 N GLN A 69 0.063 -10.572 -0.125 1.00 0.00 N ATOM 995 CA GLN A 69 1.103 -11.571 -0.155 1.00 0.00 C ATOM 996 C GLN A 69 2.252 -11.107 -1.052 1.00 0.00 C ATOM 997 O GLN A 69 3.398 -11.227 -0.644 1.00 0.00 O ATOM 998 CB GLN A 69 0.492 -12.920 -0.544 1.00 0.00 C ATOM 999 CG GLN A 69 0.083 -13.706 0.713 1.00 0.00 C ATOM 1000 CD GLN A 69 -0.699 -12.880 1.738 1.00 0.00 C ATOM 1001 OE1 GLN A 69 -0.219 -12.634 2.845 1.00 0.00 O ATOM 1002 NE2 GLN A 69 -1.898 -12.421 1.392 1.00 0.00 N ATOM 0 H GLN A 69 -0.854 -10.913 -0.413 1.00 0.00 H new ATOM 0 HA GLN A 69 1.547 -11.709 0.831 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.378 -12.762 -1.181 1.00 0.00 H new ATOM 0 HB3 GLN A 69 1.211 -13.498 -1.124 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -0.523 -14.561 0.413 1.00 0.00 H new ATOM 0 HG3 GLN A 69 0.980 -14.102 1.189 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -2.280 -12.635 0.471 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.436 -11.855 2.048 1.00 0.00 H new ATOM 1011 N LYS A 70 1.978 -10.527 -2.226 1.00 0.00 N ATOM 1012 CA LYS A 70 3.019 -9.989 -3.099 1.00 0.00 C ATOM 1013 C LYS A 70 3.887 -8.937 -2.404 1.00 0.00 C ATOM 1014 O LYS A 70 5.111 -9.044 -2.422 1.00 0.00 O ATOM 1015 CB LYS A 70 2.392 -9.418 -4.380 1.00 0.00 C ATOM 1016 CG LYS A 70 3.415 -9.155 -5.496 1.00 0.00 C ATOM 1017 CD LYS A 70 2.660 -8.719 -6.761 1.00 0.00 C ATOM 1018 CE LYS A 70 3.581 -8.615 -7.982 1.00 0.00 C ATOM 1019 NZ LYS A 70 4.526 -7.489 -7.881 1.00 0.00 N ATOM 0 H LYS A 70 1.033 -10.419 -2.593 1.00 0.00 H new ATOM 0 HA LYS A 70 3.681 -10.815 -3.359 1.00 0.00 H new ATOM 0 HB2 LYS A 70 1.636 -10.113 -4.747 1.00 0.00 H new ATOM 0 HB3 LYS A 70 1.879 -8.486 -4.141 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.118 -8.381 -5.190 1.00 0.00 H new ATOM 0 HG3 LYS A 70 3.998 -10.054 -5.695 1.00 0.00 H new ATOM 0 HD2 LYS A 70 1.863 -9.433 -6.970 1.00 0.00 H new ATOM 0 HD3 LYS A 70 2.185 -7.754 -6.584 1.00 0.00 H new ATOM 0 HE2 LYS A 70 4.139 -9.545 -8.093 1.00 0.00 H new ATOM 0 HE3 LYS A 70 2.976 -8.498 -8.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 5.281 -7.605 -8.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 4.022 -6.596 -8.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 4.942 -7.469 -6.928 1.00 0.00 H new ATOM 1033 N ASN A 71 3.269 -7.912 -1.814 1.00 0.00 N ATOM 1034 CA ASN A 71 3.956 -6.900 -1.036 1.00 0.00 C ATOM 1035 C ASN A 71 4.828 -7.567 0.015 1.00 0.00 C ATOM 1036 O ASN A 71 6.001 -7.235 0.137 1.00 0.00 O ATOM 1037 CB ASN A 71 2.926 -5.979 -0.370 1.00 0.00 C ATOM 1038 CG ASN A 71 2.342 -4.924 -1.304 1.00 0.00 C ATOM 1039 OD1 ASN A 71 2.329 -3.736 -0.992 1.00 0.00 O ATOM 1040 ND2 ASN A 71 1.839 -5.336 -2.462 1.00 0.00 N ATOM 0 H ASN A 71 2.261 -7.767 -1.869 1.00 0.00 H new ATOM 0 HA ASN A 71 4.591 -6.304 -1.691 1.00 0.00 H new ATOM 0 HB2 ASN A 71 2.114 -6.587 0.028 1.00 0.00 H new ATOM 0 HB3 ASN A 71 3.395 -5.479 0.478 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.433 -4.662 -3.110 1.00 0.00 H new ATOM 0 HD22 ASN A 71 1.859 -6.327 -2.703 1.00 0.00 H new ATOM 1047 N ARG A 72 4.279 -8.538 0.747 1.00 0.00 N ATOM 1048 CA ARG A 72 5.077 -9.304 1.682 1.00 0.00 C ATOM 1049 C ARG A 72 6.269 -9.949 0.967 1.00 0.00 C ATOM 1050 O ARG A 72 7.403 -9.808 1.415 1.00 0.00 O ATOM 1051 CB ARG A 72 4.199 -10.347 2.390 1.00 0.00 C ATOM 1052 CG ARG A 72 3.972 -9.915 3.839 1.00 0.00 C ATOM 1053 CD ARG A 72 2.989 -10.824 4.579 1.00 0.00 C ATOM 1054 NE ARG A 72 2.515 -10.145 5.801 1.00 0.00 N ATOM 1055 CZ ARG A 72 1.260 -9.730 6.045 1.00 0.00 C ATOM 1056 NH1 ARG A 72 0.243 -10.182 5.305 1.00 0.00 N ATOM 1057 NH2 ARG A 72 1.029 -8.851 7.024 1.00 0.00 N ATOM 0 H ARG A 72 3.295 -8.804 0.706 1.00 0.00 H new ATOM 0 HA ARG A 72 5.480 -8.636 2.444 1.00 0.00 H new ATOM 0 HB2 ARG A 72 3.244 -10.446 1.874 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.680 -11.325 2.361 1.00 0.00 H new ATOM 0 HG2 ARG A 72 4.926 -9.912 4.367 1.00 0.00 H new ATOM 0 HG3 ARG A 72 3.596 -8.892 3.854 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.144 -11.066 3.934 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.472 -11.766 4.838 1.00 0.00 H new ATOM 0 HE ARG A 72 3.207 -9.974 6.531 1.00 0.00 H new ATOM 0 HH11 ARG A 72 0.417 -10.846 4.550 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.707 -9.863 5.495 1.00 0.00 H new ATOM 0 HH21 ARG A 72 1.804 -8.496 7.584 1.00 0.00 H new ATOM 0 HH22 ARG A 72 0.078 -8.534 7.211 1.00 0.00 H new ATOM 1071 N ASP A 73 6.017 -10.666 -0.134 1.00 0.00 N ATOM 1072 CA ASP A 73 7.022 -11.454 -0.829 1.00 0.00 C ATOM 1073 C ASP A 73 8.185 -10.557 -1.244 1.00 0.00 C ATOM 1074 O ASP A 73 9.351 -10.895 -1.054 1.00 0.00 O ATOM 1075 CB ASP A 73 6.370 -12.190 -2.011 1.00 0.00 C ATOM 1076 CG ASP A 73 6.711 -13.674 -2.066 1.00 0.00 C ATOM 1077 OD1 ASP A 73 6.695 -14.337 -1.002 1.00 0.00 O ATOM 1078 OD2 ASP A 73 7.021 -14.184 -3.164 1.00 0.00 O ATOM 0 H ASP A 73 5.095 -10.711 -0.567 1.00 0.00 H new ATOM 0 HA ASP A 73 7.436 -12.217 -0.170 1.00 0.00 H new ATOM 0 HB2 ASP A 73 5.288 -12.076 -1.947 1.00 0.00 H new ATOM 0 HB3 ASP A 73 6.686 -11.718 -2.941 1.00 0.00 H new ATOM 1083 N PHE A 74 7.838 -9.373 -1.753 1.00 0.00 N ATOM 1084 CA PHE A 74 8.788 -8.361 -2.190 1.00 0.00 C ATOM 1085 C PHE A 74 9.894 -8.098 -1.166 1.00 0.00 C ATOM 1086 O PHE A 74 11.042 -7.887 -1.551 1.00 0.00 O ATOM 1087 CB PHE A 74 8.037 -7.066 -2.532 1.00 0.00 C ATOM 1088 CG PHE A 74 7.977 -6.777 -4.016 1.00 0.00 C ATOM 1089 CD1 PHE A 74 7.413 -7.724 -4.891 1.00 0.00 C ATOM 1090 CD2 PHE A 74 8.638 -5.648 -4.534 1.00 0.00 C ATOM 1091 CE1 PHE A 74 7.510 -7.541 -6.281 1.00 0.00 C ATOM 1092 CE2 PHE A 74 8.697 -5.445 -5.921 1.00 0.00 C ATOM 1093 CZ PHE A 74 8.108 -6.377 -6.793 1.00 0.00 C ATOM 0 H PHE A 74 6.866 -9.090 -1.873 1.00 0.00 H new ATOM 0 HA PHE A 74 9.288 -8.742 -3.081 1.00 0.00 H new ATOM 0 HB2 PHE A 74 7.022 -7.130 -2.141 1.00 0.00 H new ATOM 0 HB3 PHE A 74 8.521 -6.230 -2.026 1.00 0.00 H new ATOM 0 HD1 PHE A 74 6.906 -8.591 -4.494 1.00 0.00 H new ATOM 0 HD2 PHE A 74 9.100 -4.938 -3.864 1.00 0.00 H new ATOM 0 HE1 PHE A 74 7.126 -8.293 -6.954 1.00 0.00 H new ATOM 0 HE2 PHE A 74 9.195 -4.573 -6.319 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.115 -6.198 -7.858 1.00 0.00 H new ATOM 1103 N PHE A 75 9.551 -8.080 0.124 1.00 0.00 N ATOM 1104 CA PHE A 75 10.473 -7.721 1.193 1.00 0.00 C ATOM 1105 C PHE A 75 10.775 -8.930 2.080 1.00 0.00 C ATOM 1106 O PHE A 75 11.023 -8.786 3.276 1.00 0.00 O ATOM 1107 CB PHE A 75 9.853 -6.566 1.977 1.00 0.00 C ATOM 1108 CG PHE A 75 9.376 -5.422 1.097 1.00 0.00 C ATOM 1109 CD1 PHE A 75 10.278 -4.761 0.240 1.00 0.00 C ATOM 1110 CD2 PHE A 75 7.999 -5.174 0.977 1.00 0.00 C ATOM 1111 CE1 PHE A 75 9.794 -3.917 -0.775 1.00 0.00 C ATOM 1112 CE2 PHE A 75 7.511 -4.339 -0.042 1.00 0.00 C ATOM 1113 CZ PHE A 75 8.409 -3.742 -0.944 1.00 0.00 C ATOM 0 H PHE A 75 8.616 -8.317 0.454 1.00 0.00 H new ATOM 0 HA PHE A 75 11.431 -7.401 0.784 1.00 0.00 H new ATOM 0 HB2 PHE A 75 9.011 -6.942 2.558 1.00 0.00 H new ATOM 0 HB3 PHE A 75 10.586 -6.185 2.688 1.00 0.00 H new ATOM 0 HD1 PHE A 75 11.342 -4.903 0.363 1.00 0.00 H new ATOM 0 HD2 PHE A 75 7.310 -5.629 1.673 1.00 0.00 H new ATOM 0 HE1 PHE A 75 10.486 -3.403 -1.425 1.00 0.00 H new ATOM 0 HE2 PHE A 75 6.450 -4.156 -0.132 1.00 0.00 H new ATOM 0 HZ PHE A 75 8.035 -3.149 -1.766 1.00 0.00 H new ATOM 1123 N LYS A 76 10.759 -10.126 1.492 1.00 0.00 N ATOM 1124 CA LYS A 76 10.961 -11.399 2.163 1.00 0.00 C ATOM 1125 C LYS A 76 11.787 -12.249 1.188 1.00 0.00 C ATOM 1126 O LYS A 76 12.394 -11.707 0.265 1.00 0.00 O ATOM 1127 CB LYS A 76 9.548 -11.945 2.442 1.00 0.00 C ATOM 1128 CG LYS A 76 9.377 -13.112 3.427 1.00 0.00 C ATOM 1129 CD LYS A 76 7.890 -13.341 3.745 1.00 0.00 C ATOM 1130 CE LYS A 76 6.991 -13.433 2.498 1.00 0.00 C ATOM 1131 NZ LYS A 76 7.520 -14.329 1.448 1.00 0.00 N ATOM 0 H LYS A 76 10.597 -10.233 0.491 1.00 0.00 H new ATOM 0 HA LYS A 76 11.497 -11.366 3.111 1.00 0.00 H new ATOM 0 HB2 LYS A 76 8.942 -11.116 2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 76 9.122 -12.256 1.488 1.00 0.00 H new ATOM 0 HG2 LYS A 76 9.807 -14.019 3.002 1.00 0.00 H new ATOM 0 HG3 LYS A 76 9.922 -12.901 4.347 1.00 0.00 H new ATOM 0 HD2 LYS A 76 7.790 -14.261 4.322 1.00 0.00 H new ATOM 0 HD3 LYS A 76 7.535 -12.528 4.378 1.00 0.00 H new ATOM 0 HE2 LYS A 76 6.003 -13.783 2.798 1.00 0.00 H new ATOM 0 HE3 LYS A 76 6.862 -12.435 2.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 6.891 -14.303 0.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 8.471 -14.014 1.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 7.570 -15.301 1.814 1.00 0.00 H new ATOM 1145 N LYS A 77 11.784 -13.574 1.344 1.00 0.00 N ATOM 1146 CA LYS A 77 11.913 -14.431 0.178 1.00 0.00 C ATOM 1147 C LYS A 77 10.707 -14.131 -0.705 1.00 0.00 C ATOM 1148 O LYS A 77 10.863 -14.127 -1.946 1.00 0.00 O ATOM 1149 CB LYS A 77 11.984 -15.922 0.588 1.00 0.00 C ATOM 1150 CG LYS A 77 10.740 -16.786 0.281 1.00 0.00 C ATOM 1151 CD LYS A 77 10.637 -17.183 -1.212 1.00 0.00 C ATOM 1152 CE LYS A 77 9.230 -17.071 -1.838 1.00 0.00 C ATOM 1153 NZ LYS A 77 8.841 -15.671 -2.112 1.00 0.00 N ATOM 1154 OXT LYS A 77 9.582 -14.092 -0.144 1.00 0.00 O ATOM 0 H LYS A 77 11.697 -14.059 2.237 1.00 0.00 H new ATOM 0 HA LYS A 77 12.838 -14.235 -0.364 1.00 0.00 H new ATOM 0 HB2 LYS A 77 12.842 -16.372 0.089 1.00 0.00 H new ATOM 0 HB3 LYS A 77 12.177 -15.971 1.660 1.00 0.00 H new ATOM 0 HG2 LYS A 77 10.771 -17.689 0.891 1.00 0.00 H new ATOM 0 HG3 LYS A 77 9.843 -16.238 0.569 1.00 0.00 H new ATOM 0 HD2 LYS A 77 11.320 -16.555 -1.784 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.982 -18.211 -1.320 1.00 0.00 H new ATOM 0 HE2 LYS A 77 9.203 -17.640 -2.767 1.00 0.00 H new ATOM 0 HE3 LYS A 77 8.500 -17.522 -1.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 7.990 -15.658 -2.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 8.642 -15.184 -1.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 9.617 -15.185 -2.604 1.00 0.00 H new TER 1168 LYS A 77 HETATM 1169 FE1 F3S A 78 -0.836 4.769 -5.378 1.00 0.00 FE HETATM 1170 FE3 F3S A 78 -2.378 5.991 -3.648 1.00 0.00 FE HETATM 1171 FE4 F3S A 78 0.096 5.959 -3.255 1.00 0.00 FE HETATM 1172 S1 F3S A 78 -2.562 6.128 -5.737 1.00 0.00 S HETATM 1173 S2 F3S A 78 0.925 6.259 -5.263 1.00 0.00 S HETATM 1174 S3 F3S A 78 -1.141 4.251 -3.201 1.00 0.00 S HETATM 1175 S4 F3S A 78 -1.033 7.863 -3.082 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 3.441 3.713 7.056 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 1.806 1.842 7.521 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 1.367 4.123 8.469 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 1.019 3.683 6.028 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -0.159 2.714 7.485 1.00 0.00 S HETATM 1181 S2 SF4 A 79 2.022 5.389 6.950 1.00 0.00 S HETATM 1182 S3 SF4 A 79 2.618 2.238 5.535 1.00 0.00 S HETATM 1183 S4 SF4 A 79 2.954 2.729 9.019 1.00 0.00 S