USER MOD reduce.3.24.130724 H: found=0, std=0, add=515, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 518 hydrogens (32 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 NoAdj-H: A 36 HIS HE2 : A 36 HIS NE2 : A 93 HECFE :(H bumps) USER MOD NoAdj-H: A 93 HEC HAC : A 93 HEC CAC : A 35 CYS SG :(H bumps) USER MOD NoAdj-H: A 93 HEC HAB : A 93 HEC CAB : A 32 CYS SG :(H bumps) USER MOD Set 1.1: A 68 GLN : amide:sc= 0.114 K(o=0.11,f=-4.1!) USER MOD Set 1.2: A 93 HEC O2A : rot 179:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.975 K(o=-0.98,f=-2.7!) USER MOD Single : A 30 GLN : amide:sc= -0.0305 X(o=-0.03,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 178:sc= 1.59 (180deg=1.4) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.124 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 55 TYR OH : rot -136:sc= 1.25 USER MOD Single : A 56 SER OG : rot -105:sc= 1.23 USER MOD Single : A 66 ASN : amide:sc= 0.114 X(o=0.11,f=-0.34) USER MOD Single : A 71 MET CE :methyl 178:sc= -0.046 (180deg=-0.0567) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0474) USER MOD Single : A 93 HEC O2D : rot 166:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 22 -13.782 4.984 0.293 1.00 0.00 N ATOM 2 CA VAL A 22 -12.672 5.089 -0.652 1.00 0.00 C ATOM 3 C VAL A 22 -12.180 3.668 -0.842 1.00 0.00 C ATOM 4 O VAL A 22 -11.762 3.034 0.122 1.00 0.00 O ATOM 5 CB VAL A 22 -11.558 6.043 -0.188 1.00 0.00 C ATOM 6 CG1 VAL A 22 -10.435 6.044 -1.233 1.00 0.00 C ATOM 7 CG2 VAL A 22 -12.075 7.476 -0.013 1.00 0.00 C ATOM 0 HA VAL A 22 -13.002 5.533 -1.591 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.192 5.693 0.777 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.640 6.718 -0.913 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.035 5.035 -1.338 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.830 6.379 -2.192 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.259 8.120 0.315 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -12.465 7.841 -0.963 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -12.869 7.488 0.733 1.00 0.00 H new ATOM 19 N ASP A 23 -12.347 3.162 -2.055 1.00 0.00 N ATOM 20 CA ASP A 23 -12.162 1.763 -2.379 1.00 0.00 C ATOM 21 C ASP A 23 -10.672 1.484 -2.339 1.00 0.00 C ATOM 22 O ASP A 23 -9.927 1.862 -3.237 1.00 0.00 O ATOM 23 CB ASP A 23 -12.747 1.466 -3.766 1.00 0.00 C ATOM 24 CG ASP A 23 -14.268 1.398 -3.777 1.00 0.00 C ATOM 25 OD1 ASP A 23 -14.862 1.551 -2.687 1.00 0.00 O ATOM 26 OD2 ASP A 23 -14.807 1.234 -4.890 1.00 0.00 O ATOM 0 H ASP A 23 -12.621 3.729 -2.857 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.679 1.121 -1.666 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.420 2.237 -4.463 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.345 0.519 -4.127 1.00 0.00 H new ATOM 31 N ALA A 24 -10.246 0.852 -1.249 1.00 0.00 N ATOM 32 CA ALA A 24 -8.857 0.592 -0.945 1.00 0.00 C ATOM 33 C ALA A 24 -8.098 0.022 -2.141 1.00 0.00 C ATOM 34 O ALA A 24 -7.028 0.515 -2.503 1.00 0.00 O ATOM 35 CB ALA A 24 -8.803 -0.375 0.220 1.00 0.00 C ATOM 0 H ALA A 24 -10.884 0.499 -0.536 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.372 1.534 -0.691 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.763 -0.587 0.469 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.300 0.068 1.083 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.307 -1.302 -0.053 1.00 0.00 H new ATOM 41 N GLU A 25 -8.664 -1.011 -2.767 1.00 0.00 N ATOM 42 CA GLU A 25 -8.042 -1.572 -3.946 1.00 0.00 C ATOM 43 C GLU A 25 -7.961 -0.512 -5.040 1.00 0.00 C ATOM 44 O GLU A 25 -6.907 -0.351 -5.630 1.00 0.00 O ATOM 45 CB GLU A 25 -8.694 -2.892 -4.379 1.00 0.00 C ATOM 46 CG GLU A 25 -9.776 -2.745 -5.446 1.00 0.00 C ATOM 47 CD GLU A 25 -10.367 -4.100 -5.805 1.00 0.00 C ATOM 48 OE1 GLU A 25 -9.568 -4.973 -6.209 1.00 0.00 O ATOM 49 OE2 GLU A 25 -11.599 -4.242 -5.654 1.00 0.00 O ATOM 0 H GLU A 25 -9.533 -1.461 -2.479 1.00 0.00 H new ATOM 0 HA GLU A 25 -7.017 -1.857 -3.711 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.919 -3.559 -4.756 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -9.129 -3.372 -3.502 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.563 -2.084 -5.084 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.354 -2.280 -6.337 1.00 0.00 H new ATOM 56 N ALA A 26 -9.024 0.260 -5.286 1.00 0.00 N ATOM 57 CA ALA A 26 -9.017 1.293 -6.315 1.00 0.00 C ATOM 58 C ALA A 26 -7.919 2.325 -6.064 1.00 0.00 C ATOM 59 O ALA A 26 -7.263 2.745 -7.014 1.00 0.00 O ATOM 60 CB ALA A 26 -10.378 1.981 -6.430 1.00 0.00 C ATOM 0 H ALA A 26 -9.906 0.184 -4.779 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.807 0.796 -7.262 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.335 2.745 -7.206 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.138 1.243 -6.688 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.632 2.446 -5.477 1.00 0.00 H new ATOM 66 N VAL A 27 -7.701 2.718 -4.801 1.00 0.00 N ATOM 67 CA VAL A 27 -6.517 3.493 -4.445 1.00 0.00 C ATOM 68 C VAL A 27 -5.314 2.751 -4.993 1.00 0.00 C ATOM 69 O VAL A 27 -4.617 3.274 -5.854 1.00 0.00 O ATOM 70 CB VAL A 27 -6.371 3.729 -2.926 1.00 0.00 C ATOM 71 CG1 VAL A 27 -5.173 4.642 -2.627 1.00 0.00 C ATOM 72 CG2 VAL A 27 -7.619 4.371 -2.319 1.00 0.00 C ATOM 0 H VAL A 27 -8.325 2.512 -4.021 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.605 4.489 -4.879 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.222 2.746 -2.479 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.091 4.794 -1.551 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.260 4.177 -2.999 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.317 5.604 -3.119 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.469 4.517 -1.249 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.801 5.334 -2.795 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.478 3.719 -2.479 1.00 0.00 H new ATOM 82 N VAL A 28 -5.038 1.534 -4.530 1.00 0.00 N ATOM 83 CA VAL A 28 -3.733 0.983 -4.803 1.00 0.00 C ATOM 84 C VAL A 28 -3.513 0.694 -6.291 1.00 0.00 C ATOM 85 O VAL A 28 -2.470 1.047 -6.851 1.00 0.00 O ATOM 86 CB VAL A 28 -3.551 -0.158 -3.811 1.00 0.00 C ATOM 87 CG1 VAL A 28 -2.399 -1.099 -4.153 1.00 0.00 C ATOM 88 CG2 VAL A 28 -3.453 0.470 -2.403 1.00 0.00 C ATOM 0 H VAL A 28 -5.671 0.943 -3.991 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.919 1.689 -4.637 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.413 -0.823 -3.855 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.335 -1.884 -3.400 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.574 -1.548 -5.131 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.465 -0.538 -4.173 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.322 -0.318 -1.661 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.601 1.149 -2.366 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.367 1.023 -2.187 1.00 0.00 H new ATOM 98 N GLN A 29 -4.564 0.191 -6.932 1.00 0.00 N ATOM 99 CA GLN A 29 -4.750 -0.034 -8.358 1.00 0.00 C ATOM 100 C GLN A 29 -4.743 1.267 -9.177 1.00 0.00 C ATOM 101 O GLN A 29 -4.872 1.195 -10.396 1.00 0.00 O ATOM 102 CB GLN A 29 -6.038 -0.862 -8.562 1.00 0.00 C ATOM 103 CG GLN A 29 -5.923 -2.360 -8.203 1.00 0.00 C ATOM 104 CD GLN A 29 -4.830 -2.714 -7.195 1.00 0.00 C ATOM 105 OE1 GLN A 29 -5.003 -2.529 -5.998 1.00 0.00 O ATOM 106 NE2 GLN A 29 -3.690 -3.232 -7.651 1.00 0.00 N ATOM 0 H GLN A 29 -5.391 -0.098 -6.409 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.899 -0.598 -8.740 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.833 -0.421 -7.960 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.343 -0.778 -9.605 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.881 -2.695 -7.806 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.744 -2.922 -9.119 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.561 -3.380 -8.652 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.946 -3.481 -6.999 1.00 0.00 H new ATOM 115 N GLN A 30 -4.559 2.441 -8.558 1.00 0.00 N ATOM 116 CA GLN A 30 -4.231 3.676 -9.272 1.00 0.00 C ATOM 117 C GLN A 30 -2.989 4.401 -8.729 1.00 0.00 C ATOM 118 O GLN A 30 -2.373 5.172 -9.461 1.00 0.00 O ATOM 119 CB GLN A 30 -5.450 4.612 -9.299 1.00 0.00 C ATOM 120 CG GLN A 30 -5.608 5.208 -10.705 1.00 0.00 C ATOM 121 CD GLN A 30 -6.638 6.331 -10.769 1.00 0.00 C ATOM 122 OE1 GLN A 30 -6.392 7.372 -11.368 1.00 0.00 O ATOM 123 NE2 GLN A 30 -7.803 6.141 -10.156 1.00 0.00 N ATOM 0 H GLN A 30 -4.634 2.558 -7.548 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.973 3.383 -10.290 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.350 4.062 -9.022 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.326 5.409 -8.566 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.644 5.589 -11.042 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.898 4.418 -11.397 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.984 5.266 -9.664 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.516 6.870 -10.178 1.00 0.00 H new ATOM 132 N LYS A 31 -2.637 4.210 -7.454 1.00 0.00 N ATOM 133 CA LYS A 31 -1.715 5.060 -6.714 1.00 0.00 C ATOM 134 C LYS A 31 -0.459 4.318 -6.247 1.00 0.00 C ATOM 135 O LYS A 31 0.526 4.982 -5.931 1.00 0.00 O ATOM 136 CB LYS A 31 -2.480 5.728 -5.554 1.00 0.00 C ATOM 137 CG LYS A 31 -2.876 7.167 -5.903 1.00 0.00 C ATOM 138 CD LYS A 31 -3.725 7.748 -4.768 1.00 0.00 C ATOM 139 CE LYS A 31 -4.073 9.223 -5.010 1.00 0.00 C ATOM 140 NZ LYS A 31 -4.625 9.834 -3.784 1.00 0.00 N ATOM 0 H LYS A 31 -2.999 3.436 -6.897 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.338 5.834 -7.383 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.374 5.148 -5.324 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.859 5.727 -4.658 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.984 7.775 -6.054 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.436 7.186 -6.838 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.644 7.170 -4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.186 7.652 -3.826 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.181 9.766 -5.324 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.797 9.303 -5.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.823 10.840 -3.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.506 9.348 -3.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.935 9.745 -3.011 1.00 0.00 H new ATOM 154 N CYS A 32 -0.456 2.978 -6.207 1.00 0.00 N ATOM 155 CA CYS A 32 0.733 2.202 -5.841 1.00 0.00 C ATOM 156 C CYS A 32 1.249 1.392 -7.022 1.00 0.00 C ATOM 157 O CYS A 32 2.462 1.308 -7.220 1.00 0.00 O ATOM 158 CB CYS A 32 0.484 1.270 -4.656 1.00 0.00 C ATOM 159 SG CYS A 32 -0.773 1.887 -3.500 1.00 0.00 S ATOM 0 H CYS A 32 -1.272 2.407 -6.426 1.00 0.00 H new ATOM 0 HA CYS A 32 1.488 2.930 -5.544 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.174 0.294 -5.030 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.420 1.122 -4.117 1.00 0.00 H new ATOM 164 N ILE A 33 0.337 0.811 -7.817 1.00 0.00 N ATOM 165 CA ILE A 33 0.713 0.012 -8.979 1.00 0.00 C ATOM 166 C ILE A 33 1.710 0.751 -9.875 1.00 0.00 C ATOM 167 O ILE A 33 2.546 0.121 -10.516 1.00 0.00 O ATOM 168 CB ILE A 33 -0.515 -0.438 -9.784 1.00 0.00 C ATOM 169 CG1 ILE A 33 -1.362 0.734 -10.317 1.00 0.00 C ATOM 170 CG2 ILE A 33 -1.364 -1.412 -8.962 1.00 0.00 C ATOM 171 CD1 ILE A 33 -2.230 0.300 -11.502 1.00 0.00 C ATOM 0 H ILE A 33 -0.670 0.884 -7.670 1.00 0.00 H new ATOM 0 HA ILE A 33 1.206 -0.883 -8.599 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.139 -0.954 -10.668 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.998 1.118 -9.519 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.707 1.549 -10.623 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.231 -1.722 -9.546 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.768 -2.288 -8.705 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.699 -0.921 -8.048 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.815 1.149 -11.855 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.591 -0.060 -12.308 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.902 -0.498 -11.187 1.00 0.00 H new ATOM 183 N SER A 34 1.639 2.087 -9.879 1.00 0.00 N ATOM 184 CA SER A 34 2.549 2.963 -10.594 1.00 0.00 C ATOM 185 C SER A 34 4.023 2.598 -10.373 1.00 0.00 C ATOM 186 O SER A 34 4.831 2.880 -11.255 1.00 0.00 O ATOM 187 CB SER A 34 2.285 4.422 -10.195 1.00 0.00 C ATOM 188 OG SER A 34 2.935 5.299 -11.095 1.00 0.00 O ATOM 0 H SER A 34 0.920 2.596 -9.365 1.00 0.00 H new ATOM 0 HA SER A 34 2.357 2.834 -11.659 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.213 4.618 -10.195 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.642 4.600 -9.181 1.00 0.00 H new ATOM 0 HG SER A 34 2.759 6.227 -10.832 1.00 0.00 H new ATOM 194 N CYS A 35 4.378 2.027 -9.211 1.00 0.00 N ATOM 195 CA CYS A 35 5.722 1.523 -8.932 1.00 0.00 C ATOM 196 C CYS A 35 5.672 0.042 -8.534 1.00 0.00 C ATOM 197 O CYS A 35 6.508 -0.747 -8.969 1.00 0.00 O ATOM 198 CB CYS A 35 6.433 2.381 -7.871 1.00 0.00 C ATOM 199 SG CYS A 35 6.127 4.155 -8.150 1.00 0.00 S ATOM 0 H CYS A 35 3.729 1.903 -8.434 1.00 0.00 H new ATOM 0 HA CYS A 35 6.312 1.599 -9.845 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.083 2.100 -6.878 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.505 2.185 -7.899 1.00 0.00 H new ATOM 204 N HIS A 36 4.696 -0.358 -7.715 1.00 0.00 N ATOM 205 CA HIS A 36 4.588 -1.732 -7.234 1.00 0.00 C ATOM 206 C HIS A 36 4.076 -2.713 -8.305 1.00 0.00 C ATOM 207 O HIS A 36 4.169 -3.925 -8.108 1.00 0.00 O ATOM 208 CB HIS A 36 3.765 -1.760 -5.940 1.00 0.00 C ATOM 209 CG HIS A 36 4.485 -1.113 -4.774 1.00 0.00 C ATOM 210 ND1 HIS A 36 5.423 -1.739 -3.981 1.00 0.00 N ATOM 211 CD2 HIS A 36 4.327 0.166 -4.294 1.00 0.00 C ATOM 212 CE1 HIS A 36 5.792 -0.863 -3.030 1.00 0.00 C ATOM 213 NE2 HIS A 36 5.164 0.314 -3.177 1.00 0.00 N ATOM 0 H HIS A 36 3.963 0.261 -7.369 1.00 0.00 H new ATOM 0 HA HIS A 36 5.591 -2.093 -7.005 1.00 0.00 H new ATOM 0 HB2 HIS A 36 2.817 -1.248 -6.106 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.528 -2.794 -5.687 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.772 -2.691 -4.095 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.674 0.923 -4.704 1.00 0.00 H new ATOM 0 HE1 HIS A 36 6.504 -1.079 -2.247 1.00 0.00 H new ATOM 221 N GLY A 37 3.587 -2.219 -9.447 1.00 0.00 N ATOM 222 CA GLY A 37 3.087 -3.047 -10.539 1.00 0.00 C ATOM 223 C GLY A 37 1.634 -3.449 -10.293 1.00 0.00 C ATOM 224 O GLY A 37 1.211 -3.528 -9.145 1.00 0.00 O ATOM 0 H GLY A 37 3.528 -1.219 -9.637 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.164 -2.502 -11.480 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.705 -3.940 -10.637 1.00 0.00 H new ATOM 228 N GLY A 38 0.870 -3.692 -11.367 1.00 0.00 N ATOM 229 CA GLY A 38 -0.563 -3.995 -11.340 1.00 0.00 C ATOM 230 C GLY A 38 -0.966 -4.931 -10.199 1.00 0.00 C ATOM 231 O GLY A 38 -1.803 -4.587 -9.366 1.00 0.00 O ATOM 0 H GLY A 38 1.250 -3.682 -12.313 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -1.122 -3.064 -11.250 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.849 -4.448 -12.289 1.00 0.00 H new ATOM 235 N ASP A 39 -0.353 -6.114 -10.179 1.00 0.00 N ATOM 236 CA ASP A 39 -0.609 -7.191 -9.234 1.00 0.00 C ATOM 237 C ASP A 39 0.056 -6.949 -7.873 1.00 0.00 C ATOM 238 O ASP A 39 -0.145 -7.737 -6.951 1.00 0.00 O ATOM 239 CB ASP A 39 -0.089 -8.500 -9.847 1.00 0.00 C ATOM 240 CG ASP A 39 -0.639 -8.748 -11.245 1.00 0.00 C ATOM 241 OD1 ASP A 39 -0.232 -7.972 -12.139 1.00 0.00 O ATOM 242 OD2 ASP A 39 -1.453 -9.686 -11.386 1.00 0.00 O ATOM 0 H ASP A 39 0.371 -6.355 -10.856 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.682 -7.243 -9.052 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.000 -8.471 -9.888 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.361 -9.334 -9.200 1.00 0.00 H new ATOM 247 N LEU A 40 0.863 -5.887 -7.748 1.00 0.00 N ATOM 248 CA LEU A 40 1.591 -5.491 -6.543 1.00 0.00 C ATOM 249 C LEU A 40 2.725 -6.468 -6.227 1.00 0.00 C ATOM 250 O LEU A 40 3.229 -6.514 -5.101 1.00 0.00 O ATOM 251 CB LEU A 40 0.636 -5.267 -5.363 1.00 0.00 C ATOM 252 CG LEU A 40 -0.543 -4.351 -5.733 1.00 0.00 C ATOM 253 CD1 LEU A 40 -1.723 -4.653 -4.806 1.00 0.00 C ATOM 254 CD2 LEU A 40 -0.132 -2.878 -5.692 1.00 0.00 C ATOM 0 H LEU A 40 1.032 -5.250 -8.527 1.00 0.00 H new ATOM 0 HA LEU A 40 2.068 -4.530 -6.734 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.253 -6.228 -5.021 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.187 -4.829 -4.531 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.853 -4.551 -6.759 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.562 -4.007 -5.063 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.019 -5.696 -4.922 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.429 -4.472 -3.772 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.986 -2.255 -5.958 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.205 -2.622 -4.688 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.678 -2.706 -6.401 1.00 0.00 H new ATOM 266 N THR A 41 3.154 -7.200 -7.259 1.00 0.00 N ATOM 267 CA THR A 41 4.233 -8.167 -7.264 1.00 0.00 C ATOM 268 C THR A 41 5.605 -7.487 -7.251 1.00 0.00 C ATOM 269 O THR A 41 6.613 -8.173 -7.105 1.00 0.00 O ATOM 270 CB THR A 41 4.058 -9.009 -8.534 1.00 0.00 C ATOM 271 OG1 THR A 41 3.707 -8.149 -9.607 1.00 0.00 O ATOM 272 CG2 THR A 41 2.927 -10.026 -8.353 1.00 0.00 C ATOM 0 H THR A 41 2.717 -7.119 -8.177 1.00 0.00 H new ATOM 0 HA THR A 41 4.192 -8.785 -6.367 1.00 0.00 H new ATOM 0 HB THR A 41 4.991 -9.535 -8.738 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.594 -8.676 -10.425 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.817 -10.614 -9.264 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.163 -10.688 -7.520 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.995 -9.500 -8.146 1.00 0.00 H new ATOM 280 N GLY A 42 5.657 -6.159 -7.403 1.00 0.00 N ATOM 281 CA GLY A 42 6.876 -5.388 -7.264 1.00 0.00 C ATOM 282 C GLY A 42 7.559 -5.198 -8.615 1.00 0.00 C ATOM 283 O GLY A 42 8.240 -6.105 -9.088 1.00 0.00 O ATOM 0 H GLY A 42 4.839 -5.592 -7.628 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.648 -4.416 -6.828 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.555 -5.894 -6.577 1.00 0.00 H new ATOM 287 N ALA A 43 7.369 -4.033 -9.244 1.00 0.00 N ATOM 288 CA ALA A 43 8.017 -3.691 -10.506 1.00 0.00 C ATOM 289 C ALA A 43 9.212 -2.770 -10.243 1.00 0.00 C ATOM 290 O ALA A 43 10.358 -3.210 -10.271 1.00 0.00 O ATOM 291 CB ALA A 43 6.987 -3.083 -11.465 1.00 0.00 C ATOM 0 H ALA A 43 6.757 -3.300 -8.886 1.00 0.00 H new ATOM 0 HA ALA A 43 8.410 -4.586 -10.988 1.00 0.00 H new ATOM 0 HB1 ALA A 43 7.473 -2.828 -12.407 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.192 -3.805 -11.651 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.563 -2.183 -11.020 1.00 0.00 H new ATOM 297 N SER A 44 8.947 -1.492 -9.970 1.00 0.00 N ATOM 298 CA SER A 44 9.936 -0.478 -9.613 1.00 0.00 C ATOM 299 C SER A 44 10.087 -0.344 -8.093 1.00 0.00 C ATOM 300 O SER A 44 10.803 0.534 -7.618 1.00 0.00 O ATOM 301 CB SER A 44 9.526 0.860 -10.231 1.00 0.00 C ATOM 302 OG SER A 44 9.237 0.693 -11.607 1.00 0.00 O ATOM 0 H SER A 44 7.997 -1.121 -9.993 1.00 0.00 H new ATOM 0 HA SER A 44 10.905 -0.785 -10.006 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.652 1.256 -9.713 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.328 1.588 -10.106 1.00 0.00 H new ATOM 0 HG SER A 44 8.974 1.555 -11.993 1.00 0.00 H new ATOM 308 N ALA A 45 9.360 -1.165 -7.338 1.00 0.00 N ATOM 309 CA ALA A 45 9.286 -1.190 -5.888 1.00 0.00 C ATOM 310 C ALA A 45 9.150 -2.668 -5.516 1.00 0.00 C ATOM 311 O ALA A 45 8.806 -3.458 -6.394 1.00 0.00 O ATOM 312 CB ALA A 45 8.060 -0.371 -5.485 1.00 0.00 C ATOM 0 H ALA A 45 8.766 -1.880 -7.759 1.00 0.00 H new ATOM 0 HA ALA A 45 10.152 -0.764 -5.381 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.968 -0.365 -4.399 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.171 0.652 -5.846 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.166 -0.815 -5.922 1.00 0.00 H new ATOM 318 N PRO A 46 9.429 -3.077 -4.270 1.00 0.00 N ATOM 319 CA PRO A 46 9.308 -4.466 -3.863 1.00 0.00 C ATOM 320 C PRO A 46 7.850 -4.927 -3.905 1.00 0.00 C ATOM 321 O PRO A 46 6.922 -4.117 -3.994 1.00 0.00 O ATOM 322 CB PRO A 46 9.891 -4.538 -2.446 1.00 0.00 C ATOM 323 CG PRO A 46 9.685 -3.120 -1.921 1.00 0.00 C ATOM 324 CD PRO A 46 9.902 -2.265 -3.168 1.00 0.00 C ATOM 0 HA PRO A 46 9.845 -5.132 -4.538 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.373 -5.275 -1.833 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.945 -4.816 -2.456 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.687 -2.983 -1.505 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.396 -2.873 -1.132 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.350 -1.327 -3.104 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.954 -2.008 -3.291 1.00 0.00 H new ATOM 332 N ALA A 47 7.665 -6.247 -3.841 1.00 0.00 N ATOM 333 CA ALA A 47 6.354 -6.869 -3.817 1.00 0.00 C ATOM 334 C ALA A 47 5.643 -6.471 -2.531 1.00 0.00 C ATOM 335 O ALA A 47 6.161 -6.744 -1.448 1.00 0.00 O ATOM 336 CB ALA A 47 6.507 -8.392 -3.894 1.00 0.00 C ATOM 0 H ALA A 47 8.435 -6.915 -3.804 1.00 0.00 H new ATOM 0 HA ALA A 47 5.765 -6.535 -4.671 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.522 -8.858 -3.876 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.018 -8.660 -4.819 1.00 0.00 H new ATOM 0 HB3 ALA A 47 7.090 -8.743 -3.042 1.00 0.00 H new ATOM 342 N ILE A 48 4.478 -5.825 -2.640 1.00 0.00 N ATOM 343 CA ILE A 48 3.663 -5.496 -1.475 1.00 0.00 C ATOM 344 C ILE A 48 2.304 -6.189 -1.512 1.00 0.00 C ATOM 345 O ILE A 48 1.558 -6.079 -0.546 1.00 0.00 O ATOM 346 CB ILE A 48 3.649 -3.986 -1.143 1.00 0.00 C ATOM 347 CG1 ILE A 48 2.982 -3.059 -2.165 1.00 0.00 C ATOM 348 CG2 ILE A 48 5.094 -3.518 -0.935 1.00 0.00 C ATOM 349 CD1 ILE A 48 1.454 -3.071 -2.076 1.00 0.00 C ATOM 0 H ILE A 48 4.080 -5.520 -3.528 1.00 0.00 H new ATOM 0 HA ILE A 48 4.154 -5.923 -0.601 1.00 0.00 H new ATOM 0 HB ILE A 48 3.030 -3.906 -0.249 1.00 0.00 H new ATOM 0 HG12 ILE A 48 3.341 -2.041 -2.013 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.284 -3.357 -3.169 1.00 0.00 H new ATOM 0 HG21 ILE A 48 5.101 -2.454 -0.700 1.00 0.00 H new ATOM 0 HG22 ILE A 48 5.542 -4.075 -0.112 1.00 0.00 H new ATOM 0 HG23 ILE A 48 5.668 -3.692 -1.845 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.041 -2.395 -2.825 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.087 -4.081 -2.257 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.145 -2.745 -1.083 1.00 0.00 H new ATOM 361 N ASP A 49 2.008 -6.993 -2.539 1.00 0.00 N ATOM 362 CA ASP A 49 0.888 -7.931 -2.490 1.00 0.00 C ATOM 363 C ASP A 49 0.858 -8.693 -1.153 1.00 0.00 C ATOM 364 O ASP A 49 -0.193 -8.823 -0.533 1.00 0.00 O ATOM 365 CB ASP A 49 0.940 -8.894 -3.691 1.00 0.00 C ATOM 366 CG ASP A 49 1.983 -9.994 -3.536 1.00 0.00 C ATOM 367 OD1 ASP A 49 3.111 -9.650 -3.119 1.00 0.00 O ATOM 368 OD2 ASP A 49 1.613 -11.169 -3.767 1.00 0.00 O ATOM 0 H ASP A 49 2.531 -7.011 -3.414 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.040 -7.362 -2.556 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -0.041 -9.349 -3.826 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.154 -8.325 -4.596 1.00 0.00 H new ATOM 373 N LYS A 50 2.024 -9.152 -0.689 1.00 0.00 N ATOM 374 CA LYS A 50 2.203 -9.939 0.527 1.00 0.00 C ATOM 375 C LYS A 50 2.602 -9.076 1.717 1.00 0.00 C ATOM 376 O LYS A 50 2.856 -9.601 2.801 1.00 0.00 O ATOM 377 CB LYS A 50 3.187 -11.098 0.297 1.00 0.00 C ATOM 378 CG LYS A 50 2.599 -12.166 -0.635 1.00 0.00 C ATOM 379 CD LYS A 50 1.507 -13.021 0.035 1.00 0.00 C ATOM 380 CE LYS A 50 0.585 -13.664 -1.008 1.00 0.00 C ATOM 381 NZ LYS A 50 1.297 -14.626 -1.865 1.00 0.00 N ATOM 0 H LYS A 50 2.904 -8.976 -1.174 1.00 0.00 H new ATOM 0 HA LYS A 50 1.236 -10.376 0.777 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.112 -10.711 -0.131 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.444 -11.552 1.254 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.181 -11.680 -1.516 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.401 -12.818 -0.981 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.972 -13.798 0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.919 -12.400 0.710 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.236 -14.171 -0.501 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.143 -12.885 -1.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.634 -15.035 -2.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.064 -14.139 -2.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.697 -15.385 -1.277 1.00 0.00 H new ATOM 395 N ALA A 51 2.661 -7.754 1.549 1.00 0.00 N ATOM 396 CA ALA A 51 2.905 -6.855 2.662 1.00 0.00 C ATOM 397 C ALA A 51 1.926 -7.114 3.803 1.00 0.00 C ATOM 398 O ALA A 51 2.318 -7.011 4.955 1.00 0.00 O ATOM 399 CB ALA A 51 2.805 -5.418 2.179 1.00 0.00 C ATOM 0 H ALA A 51 2.542 -7.288 0.649 1.00 0.00 H new ATOM 0 HA ALA A 51 3.908 -7.035 3.048 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.988 -4.740 3.013 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.547 -5.243 1.400 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.808 -5.238 1.777 1.00 0.00 H new ATOM 405 N GLY A 52 0.675 -7.487 3.513 1.00 0.00 N ATOM 406 CA GLY A 52 -0.255 -7.875 4.559 1.00 0.00 C ATOM 407 C GLY A 52 0.192 -9.107 5.349 1.00 0.00 C ATOM 408 O GLY A 52 -0.166 -9.254 6.514 1.00 0.00 O ATOM 0 H GLY A 52 0.293 -7.526 2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.384 -7.040 5.247 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.229 -8.074 4.112 1.00 0.00 H new ATOM 412 N ALA A 53 0.927 -10.026 4.715 1.00 0.00 N ATOM 413 CA ALA A 53 1.486 -11.186 5.397 1.00 0.00 C ATOM 414 C ALA A 53 2.737 -10.786 6.180 1.00 0.00 C ATOM 415 O ALA A 53 2.905 -11.185 7.329 1.00 0.00 O ATOM 416 CB ALA A 53 1.808 -12.295 4.387 1.00 0.00 C ATOM 0 H ALA A 53 1.147 -9.983 3.720 1.00 0.00 H new ATOM 0 HA ALA A 53 0.748 -11.570 6.101 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.225 -13.155 4.911 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.896 -12.592 3.870 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.533 -11.927 3.661 1.00 0.00 H new ATOM 422 N ASN A 54 3.635 -10.038 5.534 1.00 0.00 N ATOM 423 CA ASN A 54 4.950 -9.724 6.092 1.00 0.00 C ATOM 424 C ASN A 54 4.855 -8.676 7.200 1.00 0.00 C ATOM 425 O ASN A 54 5.522 -8.789 8.225 1.00 0.00 O ATOM 426 CB ASN A 54 5.884 -9.209 4.987 1.00 0.00 C ATOM 427 CG ASN A 54 6.199 -10.266 3.934 1.00 0.00 C ATOM 428 OD1 ASN A 54 6.438 -11.426 4.252 1.00 0.00 O ATOM 429 ND2 ASN A 54 6.208 -9.882 2.660 1.00 0.00 N ATOM 0 H ASN A 54 3.470 -9.635 4.612 1.00 0.00 H new ATOM 0 HA ASN A 54 5.352 -10.642 6.520 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.425 -8.347 4.503 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.815 -8.863 5.437 1.00 0.00 H new ATOM 0 HD21 ASN A 54 6.417 -10.558 1.925 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.006 -8.912 2.418 1.00 0.00 H new ATOM 436 N TYR A 55 4.069 -7.631 6.948 1.00 0.00 N ATOM 437 CA TYR A 55 3.858 -6.469 7.804 1.00 0.00 C ATOM 438 C TYR A 55 2.396 -6.499 8.260 1.00 0.00 C ATOM 439 O TYR A 55 1.670 -7.429 7.915 1.00 0.00 O ATOM 440 CB TYR A 55 4.186 -5.178 7.029 1.00 0.00 C ATOM 441 CG TYR A 55 5.390 -5.241 6.104 1.00 0.00 C ATOM 442 CD1 TYR A 55 6.577 -5.877 6.513 1.00 0.00 C ATOM 443 CD2 TYR A 55 5.306 -4.704 4.806 1.00 0.00 C ATOM 444 CE1 TYR A 55 7.606 -6.108 5.584 1.00 0.00 C ATOM 445 CE2 TYR A 55 6.344 -4.914 3.882 1.00 0.00 C ATOM 446 CZ TYR A 55 7.490 -5.629 4.269 1.00 0.00 C ATOM 447 OH TYR A 55 8.455 -5.940 3.360 1.00 0.00 O ATOM 0 H TYR A 55 3.529 -7.571 6.085 1.00 0.00 H new ATOM 0 HA TYR A 55 4.514 -6.493 8.674 1.00 0.00 H new ATOM 0 HB2 TYR A 55 3.313 -4.902 6.438 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.349 -4.377 7.750 1.00 0.00 H new ATOM 0 HD1 TYR A 55 6.697 -6.187 7.540 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.439 -4.127 4.518 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.488 -6.655 5.882 1.00 0.00 H new ATOM 0 HE2 TYR A 55 6.261 -4.527 2.877 1.00 0.00 H new ATOM 0 HH TYR A 55 8.689 -5.140 2.844 1.00 0.00 H new ATOM 457 N SER A 56 1.951 -5.507 9.033 1.00 0.00 N ATOM 458 CA SER A 56 0.550 -5.390 9.435 1.00 0.00 C ATOM 459 C SER A 56 -0.010 -4.031 9.016 1.00 0.00 C ATOM 460 O SER A 56 0.731 -3.169 8.533 1.00 0.00 O ATOM 461 CB SER A 56 0.413 -5.653 10.937 1.00 0.00 C ATOM 462 OG SER A 56 -0.954 -5.739 11.293 1.00 0.00 O ATOM 0 H SER A 56 2.550 -4.765 9.396 1.00 0.00 H new ATOM 0 HA SER A 56 -0.046 -6.146 8.923 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.924 -6.579 11.200 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.894 -4.853 11.500 1.00 0.00 H new ATOM 0 HG SER A 56 -1.225 -4.916 11.751 1.00 0.00 H new ATOM 468 N GLU A 57 -1.327 -3.853 9.172 1.00 0.00 N ATOM 469 CA GLU A 57 -2.017 -2.664 8.702 1.00 0.00 C ATOM 470 C GLU A 57 -1.361 -1.405 9.278 1.00 0.00 C ATOM 471 O GLU A 57 -1.101 -0.474 8.524 1.00 0.00 O ATOM 472 CB GLU A 57 -3.541 -2.739 8.920 1.00 0.00 C ATOM 473 CG GLU A 57 -3.994 -2.964 10.365 1.00 0.00 C ATOM 474 CD GLU A 57 -5.497 -2.739 10.467 1.00 0.00 C ATOM 475 OE1 GLU A 57 -6.238 -3.677 10.101 1.00 0.00 O ATOM 476 OE2 GLU A 57 -5.877 -1.615 10.861 1.00 0.00 O ATOM 0 H GLU A 57 -1.936 -4.532 9.628 1.00 0.00 H new ATOM 0 HA GLU A 57 -1.907 -2.606 7.619 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.987 -1.813 8.559 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.938 -3.546 8.304 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.745 -3.977 10.682 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.467 -2.282 11.033 1.00 0.00 H new ATOM 483 N GLU A 58 -1.024 -1.385 10.569 1.00 0.00 N ATOM 484 CA GLU A 58 -0.343 -0.262 11.197 1.00 0.00 C ATOM 485 C GLU A 58 0.924 0.133 10.425 1.00 0.00 C ATOM 486 O GLU A 58 1.130 1.307 10.115 1.00 0.00 O ATOM 487 CB GLU A 58 -0.075 -0.542 12.690 1.00 0.00 C ATOM 488 CG GLU A 58 0.643 -1.860 13.042 1.00 0.00 C ATOM 489 CD GLU A 58 -0.304 -3.024 13.301 1.00 0.00 C ATOM 490 OE1 GLU A 58 -1.058 -3.363 12.363 1.00 0.00 O ATOM 491 OE2 GLU A 58 -0.241 -3.582 14.415 1.00 0.00 O ATOM 0 H GLU A 58 -1.219 -2.155 11.209 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.004 0.604 11.155 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.518 0.282 13.087 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -1.031 -0.528 13.213 1.00 0.00 H new ATOM 0 HG2 GLU A 58 1.316 -2.125 12.227 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.260 -1.702 13.926 1.00 0.00 H new ATOM 498 N GLU A 59 1.763 -0.845 10.084 1.00 0.00 N ATOM 499 CA GLU A 59 3.017 -0.602 9.396 1.00 0.00 C ATOM 500 C GLU A 59 2.739 -0.063 7.995 1.00 0.00 C ATOM 501 O GLU A 59 3.289 0.953 7.577 1.00 0.00 O ATOM 502 CB GLU A 59 3.826 -1.902 9.338 1.00 0.00 C ATOM 503 CG GLU A 59 4.016 -2.511 10.735 1.00 0.00 C ATOM 504 CD GLU A 59 5.379 -3.176 10.861 1.00 0.00 C ATOM 505 OE1 GLU A 59 5.593 -4.150 10.108 1.00 0.00 O ATOM 506 OE2 GLU A 59 6.180 -2.686 11.685 1.00 0.00 O ATOM 0 H GLU A 59 1.585 -1.830 10.281 1.00 0.00 H new ATOM 0 HA GLU A 59 3.600 0.143 9.937 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.318 -2.619 8.694 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.800 -1.706 8.890 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.916 -1.732 11.491 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.231 -3.243 10.926 1.00 0.00 H new ATOM 513 N ILE A 60 1.870 -0.751 7.257 1.00 0.00 N ATOM 514 CA ILE A 60 1.568 -0.396 5.878 1.00 0.00 C ATOM 515 C ILE A 60 0.997 1.024 5.848 1.00 0.00 C ATOM 516 O ILE A 60 1.446 1.858 5.065 1.00 0.00 O ATOM 517 CB ILE A 60 0.622 -1.441 5.263 1.00 0.00 C ATOM 518 CG1 ILE A 60 1.290 -2.826 5.260 1.00 0.00 C ATOM 519 CG2 ILE A 60 0.198 -1.043 3.846 1.00 0.00 C ATOM 520 CD1 ILE A 60 0.305 -3.974 5.031 1.00 0.00 C ATOM 0 H ILE A 60 1.360 -1.565 7.599 1.00 0.00 H new ATOM 0 HA ILE A 60 2.471 -0.401 5.267 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.278 -1.486 5.877 1.00 0.00 H new ATOM 0 HG12 ILE A 60 2.054 -2.851 4.483 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.799 -2.978 6.212 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.470 -1.802 3.439 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.319 -0.084 3.877 1.00 0.00 H new ATOM 0 HG23 ILE A 60 1.081 -0.959 3.212 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.843 -4.922 5.041 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.444 -3.974 5.822 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.186 -3.845 4.066 1.00 0.00 H new ATOM 532 N LEU A 61 0.042 1.302 6.736 1.00 0.00 N ATOM 533 CA LEU A 61 -0.525 2.624 6.954 1.00 0.00 C ATOM 534 C LEU A 61 0.584 3.642 7.138 1.00 0.00 C ATOM 535 O LEU A 61 0.628 4.649 6.426 1.00 0.00 O ATOM 536 CB LEU A 61 -1.405 2.622 8.210 1.00 0.00 C ATOM 537 CG LEU A 61 -2.197 3.926 8.380 1.00 0.00 C ATOM 538 CD1 LEU A 61 -3.348 3.995 7.379 1.00 0.00 C ATOM 539 CD2 LEU A 61 -2.763 4.017 9.799 1.00 0.00 C ATOM 0 H LEU A 61 -0.368 0.589 7.339 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.127 2.887 6.084 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.100 1.784 8.161 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.778 2.465 9.088 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.517 4.759 8.200 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.895 4.927 7.518 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.951 3.955 6.365 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -4.020 3.152 7.539 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -3.323 4.946 9.909 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.425 3.171 9.982 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.945 4.000 10.519 1.00 0.00 H new ATOM 551 N ASP A 62 1.463 3.371 8.109 1.00 0.00 N ATOM 552 CA ASP A 62 2.541 4.285 8.419 1.00 0.00 C ATOM 553 C ASP A 62 3.326 4.553 7.145 1.00 0.00 C ATOM 554 O ASP A 62 3.508 5.706 6.774 1.00 0.00 O ATOM 555 CB ASP A 62 3.436 3.747 9.538 1.00 0.00 C ATOM 556 CG ASP A 62 4.409 4.827 9.989 1.00 0.00 C ATOM 557 OD1 ASP A 62 3.925 5.834 10.556 1.00 0.00 O ATOM 558 OD2 ASP A 62 5.615 4.658 9.716 1.00 0.00 O ATOM 0 H ASP A 62 1.441 2.529 8.684 1.00 0.00 H new ATOM 0 HA ASP A 62 2.127 5.222 8.792 1.00 0.00 H new ATOM 0 HB2 ASP A 62 2.825 3.422 10.380 1.00 0.00 H new ATOM 0 HB3 ASP A 62 3.986 2.874 9.187 1.00 0.00 H new ATOM 563 N ILE A 63 3.692 3.505 6.408 1.00 0.00 N ATOM 564 CA ILE A 63 4.457 3.673 5.179 1.00 0.00 C ATOM 565 C ILE A 63 3.688 4.558 4.192 1.00 0.00 C ATOM 566 O ILE A 63 4.258 5.465 3.597 1.00 0.00 O ATOM 567 CB ILE A 63 4.833 2.306 4.559 1.00 0.00 C ATOM 568 CG1 ILE A 63 6.198 1.778 5.042 1.00 0.00 C ATOM 569 CG2 ILE A 63 4.867 2.392 3.028 1.00 0.00 C ATOM 570 CD1 ILE A 63 6.091 1.008 6.357 1.00 0.00 C ATOM 0 H ILE A 63 3.471 2.537 6.641 1.00 0.00 H new ATOM 0 HA ILE A 63 5.393 4.176 5.420 1.00 0.00 H new ATOM 0 HB ILE A 63 4.060 1.612 4.889 1.00 0.00 H new ATOM 0 HG12 ILE A 63 6.625 1.129 4.277 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.884 2.615 5.169 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.134 1.419 2.615 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.885 2.687 2.658 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.607 3.131 2.721 1.00 0.00 H new ATOM 0 HD11 ILE A 63 7.079 0.657 6.655 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.690 1.663 7.131 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.427 0.154 6.225 1.00 0.00 H new ATOM 582 N ILE A 64 2.402 4.301 3.972 1.00 0.00 N ATOM 583 CA ILE A 64 1.629 5.055 2.991 1.00 0.00 C ATOM 584 C ILE A 64 1.629 6.540 3.354 1.00 0.00 C ATOM 585 O ILE A 64 1.891 7.406 2.514 1.00 0.00 O ATOM 586 CB ILE A 64 0.216 4.468 2.914 1.00 0.00 C ATOM 587 CG1 ILE A 64 0.296 3.045 2.345 1.00 0.00 C ATOM 588 CG2 ILE A 64 -0.712 5.321 2.041 1.00 0.00 C ATOM 589 CD1 ILE A 64 -0.880 2.224 2.855 1.00 0.00 C ATOM 0 H ILE A 64 1.874 3.577 4.459 1.00 0.00 H new ATOM 0 HA ILE A 64 2.080 4.973 2.002 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.202 4.454 3.921 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.285 3.077 1.256 1.00 0.00 H new ATOM 0 HG13 ILE A 64 1.235 2.577 2.641 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -1.703 4.869 2.014 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -0.783 6.325 2.459 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -0.311 5.376 1.029 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.821 1.214 2.450 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.849 2.181 3.944 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.813 2.689 2.537 1.00 0.00 H new ATOM 601 N LEU A 65 1.339 6.827 4.622 1.00 0.00 N ATOM 602 CA LEU A 65 1.295 8.186 5.127 1.00 0.00 C ATOM 603 C LEU A 65 2.684 8.842 5.094 1.00 0.00 C ATOM 604 O LEU A 65 2.802 10.008 4.726 1.00 0.00 O ATOM 605 CB LEU A 65 0.727 8.164 6.551 1.00 0.00 C ATOM 606 CG LEU A 65 -0.747 7.722 6.654 1.00 0.00 C ATOM 607 CD1 LEU A 65 -1.096 7.507 8.131 1.00 0.00 C ATOM 608 CD2 LEU A 65 -1.673 8.800 6.094 1.00 0.00 C ATOM 0 H LEU A 65 1.129 6.118 5.324 1.00 0.00 H new ATOM 0 HA LEU A 65 0.649 8.787 4.487 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.335 7.495 7.159 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.823 9.161 6.981 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.878 6.803 6.082 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.137 7.194 8.217 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.449 6.736 8.549 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.951 8.438 8.678 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.708 8.469 6.176 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.541 9.722 6.660 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.431 8.979 5.046 1.00 0.00 H new ATOM 620 N ASN A 66 3.724 8.108 5.499 1.00 0.00 N ATOM 621 CA ASN A 66 5.073 8.620 5.745 1.00 0.00 C ATOM 622 C ASN A 66 5.892 8.632 4.463 1.00 0.00 C ATOM 623 O ASN A 66 6.462 9.653 4.091 1.00 0.00 O ATOM 624 CB ASN A 66 5.819 7.741 6.765 1.00 0.00 C ATOM 625 CG ASN A 66 5.433 8.013 8.217 1.00 0.00 C ATOM 626 OD1 ASN A 66 6.209 8.589 8.973 1.00 0.00 O ATOM 627 ND2 ASN A 66 4.244 7.578 8.609 1.00 0.00 N ATOM 0 H ASN A 66 3.646 7.106 5.670 1.00 0.00 H new ATOM 0 HA ASN A 66 4.961 9.633 6.131 1.00 0.00 H new ATOM 0 HB2 ASN A 66 5.624 6.693 6.538 1.00 0.00 H new ATOM 0 HB3 ASN A 66 6.891 7.898 6.649 1.00 0.00 H new ATOM 0 HD21 ASN A 66 3.942 7.717 9.573 1.00 0.00 H new ATOM 0 HD22 ASN A 66 3.630 7.104 7.946 1.00 0.00 H new ATOM 634 N GLY A 67 5.999 7.460 3.840 1.00 0.00 N ATOM 635 CA GLY A 67 6.927 7.121 2.781 1.00 0.00 C ATOM 636 C GLY A 67 7.680 5.852 3.176 1.00 0.00 C ATOM 637 O GLY A 67 7.253 5.098 4.047 1.00 0.00 O ATOM 0 H GLY A 67 5.396 6.674 4.084 1.00 0.00 H new ATOM 0 HA2 GLY A 67 6.391 6.966 1.845 1.00 0.00 H new ATOM 0 HA3 GLY A 67 7.627 7.940 2.616 1.00 0.00 H new ATOM 641 N GLN A 68 8.816 5.635 2.528 1.00 0.00 N ATOM 642 CA GLN A 68 9.794 4.578 2.754 1.00 0.00 C ATOM 643 C GLN A 68 11.065 5.183 2.121 1.00 0.00 C ATOM 644 O GLN A 68 10.951 6.133 1.348 1.00 0.00 O ATOM 645 CB GLN A 68 9.303 3.249 2.107 1.00 0.00 C ATOM 646 CG GLN A 68 10.414 2.419 1.493 1.00 0.00 C ATOM 647 CD GLN A 68 11.277 1.680 2.512 1.00 0.00 C ATOM 648 OE1 GLN A 68 12.443 2.006 2.698 1.00 0.00 O ATOM 649 NE2 GLN A 68 10.721 0.687 3.191 1.00 0.00 N ATOM 0 H GLN A 68 9.102 6.247 1.764 1.00 0.00 H new ATOM 0 HA GLN A 68 9.966 4.298 3.793 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.794 2.653 2.865 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.568 3.481 1.337 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.975 1.692 0.810 1.00 0.00 H new ATOM 0 HG3 GLN A 68 11.053 3.071 0.897 1.00 0.00 H new ATOM 0 HE21 GLN A 68 9.748 0.433 3.019 1.00 0.00 H new ATOM 0 HE22 GLN A 68 11.266 0.176 3.886 1.00 0.00 H new ATOM 658 N GLY A 69 12.264 4.675 2.421 1.00 0.00 N ATOM 659 CA GLY A 69 13.536 5.174 1.903 1.00 0.00 C ATOM 660 C GLY A 69 13.469 5.663 0.450 1.00 0.00 C ATOM 661 O GLY A 69 13.831 6.804 0.170 1.00 0.00 O ATOM 0 H GLY A 69 12.377 3.881 3.051 1.00 0.00 H new ATOM 0 HA2 GLY A 69 13.878 5.993 2.536 1.00 0.00 H new ATOM 0 HA3 GLY A 69 14.282 4.382 1.975 1.00 0.00 H new ATOM 665 N GLY A 70 12.996 4.812 -0.466 1.00 0.00 N ATOM 666 CA GLY A 70 12.865 5.141 -1.883 1.00 0.00 C ATOM 667 C GLY A 70 11.415 5.387 -2.316 1.00 0.00 C ATOM 668 O GLY A 70 11.070 5.111 -3.463 1.00 0.00 O ATOM 0 H GLY A 70 12.691 3.866 -0.239 1.00 0.00 H new ATOM 0 HA2 GLY A 70 13.457 6.030 -2.099 1.00 0.00 H new ATOM 0 HA3 GLY A 70 13.282 4.328 -2.478 1.00 0.00 H new ATOM 672 N MET A 71 10.556 5.893 -1.424 1.00 0.00 N ATOM 673 CA MET A 71 9.132 6.098 -1.691 1.00 0.00 C ATOM 674 C MET A 71 8.695 7.452 -1.119 1.00 0.00 C ATOM 675 O MET A 71 8.953 7.707 0.057 1.00 0.00 O ATOM 676 CB MET A 71 8.375 4.965 -1.003 1.00 0.00 C ATOM 677 CG MET A 71 6.863 4.956 -1.223 1.00 0.00 C ATOM 678 SD MET A 71 6.045 3.562 -0.392 1.00 0.00 S ATOM 679 CE MET A 71 4.494 4.364 0.088 1.00 0.00 C ATOM 0 H MET A 71 10.836 6.175 -0.485 1.00 0.00 H new ATOM 0 HA MET A 71 8.927 6.097 -2.762 1.00 0.00 H new ATOM 0 HB2 MET A 71 8.781 4.016 -1.352 1.00 0.00 H new ATOM 0 HB3 MET A 71 8.569 5.020 0.068 1.00 0.00 H new ATOM 0 HG2 MET A 71 6.441 5.892 -0.856 1.00 0.00 H new ATOM 0 HG3 MET A 71 6.655 4.910 -2.292 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.848 3.639 0.583 1.00 0.00 H new ATOM 0 HE2 MET A 71 4.706 5.187 0.770 1.00 0.00 H new ATOM 0 HE3 MET A 71 3.993 4.749 -0.800 1.00 0.00 H new ATOM 689 N PRO A 72 8.017 8.312 -1.899 1.00 0.00 N ATOM 690 CA PRO A 72 7.747 9.692 -1.515 1.00 0.00 C ATOM 691 C PRO A 72 6.839 9.806 -0.291 1.00 0.00 C ATOM 692 O PRO A 72 7.076 10.641 0.577 1.00 0.00 O ATOM 693 CB PRO A 72 7.152 10.368 -2.755 1.00 0.00 C ATOM 694 CG PRO A 72 6.573 9.207 -3.563 1.00 0.00 C ATOM 695 CD PRO A 72 7.525 8.055 -3.243 1.00 0.00 C ATOM 0 HA PRO A 72 8.665 10.189 -1.202 1.00 0.00 H new ATOM 0 HB2 PRO A 72 6.382 11.091 -2.485 1.00 0.00 H new ATOM 0 HB3 PRO A 72 7.912 10.908 -3.319 1.00 0.00 H new ATOM 0 HG2 PRO A 72 5.550 8.979 -3.265 1.00 0.00 H new ATOM 0 HG3 PRO A 72 6.553 9.429 -4.630 1.00 0.00 H new ATOM 0 HD2 PRO A 72 7.010 7.096 -3.294 1.00 0.00 H new ATOM 0 HD3 PRO A 72 8.346 8.015 -3.959 1.00 0.00 H new ATOM 703 N GLY A 73 5.795 8.978 -0.230 1.00 0.00 N ATOM 704 CA GLY A 73 4.859 8.974 0.879 1.00 0.00 C ATOM 705 C GLY A 73 3.785 10.041 0.728 1.00 0.00 C ATOM 706 O GLY A 73 3.854 10.914 -0.137 1.00 0.00 O ATOM 0 H GLY A 73 5.580 8.292 -0.954 1.00 0.00 H new ATOM 0 HA2 GLY A 73 4.388 7.994 0.951 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.401 9.136 1.811 1.00 0.00 H new ATOM 710 N GLY A 74 2.741 9.923 1.546 1.00 0.00 N ATOM 711 CA GLY A 74 1.596 10.823 1.523 1.00 0.00 C ATOM 712 C GLY A 74 0.800 10.688 0.221 1.00 0.00 C ATOM 713 O GLY A 74 0.013 11.565 -0.126 1.00 0.00 O ATOM 0 H GLY A 74 2.668 9.190 2.251 1.00 0.00 H new ATOM 0 HA2 GLY A 74 0.946 10.608 2.371 1.00 0.00 H new ATOM 0 HA3 GLY A 74 1.938 11.852 1.636 1.00 0.00 H new ATOM 717 N ILE A 75 0.986 9.565 -0.477 1.00 0.00 N ATOM 718 CA ILE A 75 0.311 9.213 -1.718 1.00 0.00 C ATOM 719 C ILE A 75 -1.194 9.074 -1.464 1.00 0.00 C ATOM 720 O ILE A 75 -2.027 9.415 -2.314 1.00 0.00 O ATOM 721 CB ILE A 75 0.959 7.908 -2.214 1.00 0.00 C ATOM 722 CG1 ILE A 75 2.392 8.179 -2.717 1.00 0.00 C ATOM 723 CG2 ILE A 75 0.148 7.219 -3.316 1.00 0.00 C ATOM 724 CD1 ILE A 75 3.322 7.027 -2.337 1.00 0.00 C ATOM 0 H ILE A 75 1.643 8.846 -0.174 1.00 0.00 H new ATOM 0 HA ILE A 75 0.418 9.981 -2.485 1.00 0.00 H new ATOM 0 HB ILE A 75 0.984 7.231 -1.360 1.00 0.00 H new ATOM 0 HG12 ILE A 75 2.385 8.306 -3.800 1.00 0.00 H new ATOM 0 HG13 ILE A 75 2.764 9.110 -2.289 1.00 0.00 H new ATOM 0 HG21 ILE A 75 0.656 6.305 -3.624 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -0.844 6.973 -2.938 1.00 0.00 H new ATOM 0 HG23 ILE A 75 0.055 7.888 -4.171 1.00 0.00 H new ATOM 0 HD11 ILE A 75 4.328 7.237 -2.700 1.00 0.00 H new ATOM 0 HD12 ILE A 75 3.343 6.919 -1.253 1.00 0.00 H new ATOM 0 HD13 ILE A 75 2.959 6.103 -2.787 1.00 0.00 H new ATOM 736 N ALA A 76 -1.535 8.571 -0.276 1.00 0.00 N ATOM 737 CA ALA A 76 -2.890 8.474 0.213 1.00 0.00 C ATOM 738 C ALA A 76 -2.847 8.875 1.680 1.00 0.00 C ATOM 739 O ALA A 76 -1.825 8.653 2.331 1.00 0.00 O ATOM 740 CB ALA A 76 -3.390 7.042 0.023 1.00 0.00 C ATOM 0 H ALA A 76 -0.846 8.212 0.384 1.00 0.00 H new ATOM 0 HA ALA A 76 -3.578 9.126 -0.326 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -4.413 6.962 0.390 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -3.364 6.785 -1.036 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -2.750 6.356 0.579 1.00 0.00 H new ATOM 746 N LYS A 77 -3.897 9.522 2.189 1.00 0.00 N ATOM 747 CA LYS A 77 -3.987 9.909 3.579 1.00 0.00 C ATOM 748 C LYS A 77 -5.422 9.887 4.098 1.00 0.00 C ATOM 749 O LYS A 77 -6.372 9.807 3.320 1.00 0.00 O ATOM 750 CB LYS A 77 -3.256 11.235 3.814 1.00 0.00 C ATOM 751 CG LYS A 77 -3.462 12.330 2.750 1.00 0.00 C ATOM 752 CD LYS A 77 -2.109 12.800 2.187 1.00 0.00 C ATOM 753 CE LYS A 77 -1.208 13.519 3.206 1.00 0.00 C ATOM 754 NZ LYS A 77 -1.778 14.804 3.659 1.00 0.00 N ATOM 0 H LYS A 77 -4.710 9.790 1.635 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.472 9.160 4.180 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -3.572 11.633 4.779 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -2.188 11.028 3.888 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -4.085 11.947 1.942 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -3.993 13.175 3.188 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.574 11.936 1.794 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -2.293 13.470 1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -1.051 12.871 4.068 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -0.230 13.697 2.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -1.133 15.248 4.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -1.903 15.435 2.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -2.699 14.635 4.111 1.00 0.00 H new ATOM 768 N GLY A 78 -5.558 9.931 5.426 1.00 0.00 N ATOM 769 CA GLY A 78 -6.833 9.786 6.105 1.00 0.00 C ATOM 770 C GLY A 78 -7.510 8.489 5.665 1.00 0.00 C ATOM 771 O GLY A 78 -6.828 7.497 5.395 1.00 0.00 O ATOM 0 H GLY A 78 -4.772 10.070 6.061 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -6.682 9.780 7.184 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -7.475 10.637 5.878 1.00 0.00 H new ATOM 775 N ALA A 79 -8.837 8.547 5.501 1.00 0.00 N ATOM 776 CA ALA A 79 -9.684 7.462 5.021 1.00 0.00 C ATOM 777 C ALA A 79 -9.032 6.673 3.883 1.00 0.00 C ATOM 778 O ALA A 79 -9.163 5.453 3.828 1.00 0.00 O ATOM 779 CB ALA A 79 -11.033 8.028 4.569 1.00 0.00 C ATOM 0 H ALA A 79 -9.368 9.392 5.710 1.00 0.00 H new ATOM 0 HA ALA A 79 -9.831 6.766 5.847 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -11.666 7.217 4.210 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -11.520 8.524 5.409 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -10.875 8.747 3.766 1.00 0.00 H new ATOM 785 N GLU A 80 -8.337 7.362 2.973 1.00 0.00 N ATOM 786 CA GLU A 80 -7.654 6.731 1.858 1.00 0.00 C ATOM 787 C GLU A 80 -6.611 5.724 2.375 1.00 0.00 C ATOM 788 O GLU A 80 -6.693 4.532 2.075 1.00 0.00 O ATOM 789 CB GLU A 80 -7.058 7.832 0.962 1.00 0.00 C ATOM 790 CG GLU A 80 -6.861 7.365 -0.484 1.00 0.00 C ATOM 791 CD GLU A 80 -6.304 8.446 -1.399 1.00 0.00 C ATOM 792 OE1 GLU A 80 -5.802 9.472 -0.897 1.00 0.00 O ATOM 793 OE2 GLU A 80 -6.347 8.231 -2.630 1.00 0.00 O ATOM 0 H GLU A 80 -8.237 8.377 2.996 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.348 6.152 1.249 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -7.715 8.702 0.974 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -6.100 8.151 1.372 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -6.186 6.509 -0.493 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.817 7.021 -0.880 1.00 0.00 H new ATOM 800 N ALA A 81 -5.640 6.180 3.177 1.00 0.00 N ATOM 801 CA ALA A 81 -4.602 5.311 3.705 1.00 0.00 C ATOM 802 C ALA A 81 -5.196 4.284 4.665 1.00 0.00 C ATOM 803 O ALA A 81 -4.813 3.118 4.623 1.00 0.00 O ATOM 804 CB ALA A 81 -3.525 6.149 4.392 1.00 0.00 C ATOM 0 H ALA A 81 -5.559 7.153 3.471 1.00 0.00 H new ATOM 0 HA ALA A 81 -4.143 4.765 2.881 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.749 5.492 4.786 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -3.085 6.838 3.671 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.971 6.715 5.210 1.00 0.00 H new ATOM 810 N GLU A 82 -6.126 4.710 5.524 1.00 0.00 N ATOM 811 CA GLU A 82 -6.826 3.830 6.454 1.00 0.00 C ATOM 812 C GLU A 82 -7.425 2.643 5.693 1.00 0.00 C ATOM 813 O GLU A 82 -7.182 1.483 6.030 1.00 0.00 O ATOM 814 CB GLU A 82 -7.896 4.637 7.198 1.00 0.00 C ATOM 815 CG GLU A 82 -7.284 5.736 8.086 1.00 0.00 C ATOM 816 CD GLU A 82 -8.305 6.814 8.437 1.00 0.00 C ATOM 817 OE1 GLU A 82 -9.495 6.457 8.562 1.00 0.00 O ATOM 818 OE2 GLU A 82 -7.883 7.986 8.534 1.00 0.00 O ATOM 0 H GLU A 82 -6.415 5.686 5.591 1.00 0.00 H new ATOM 0 HA GLU A 82 -6.133 3.426 7.192 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -8.573 5.092 6.475 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -8.492 3.964 7.815 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -6.897 5.290 9.002 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -6.438 6.191 7.571 1.00 0.00 H new ATOM 825 N ALA A 83 -8.178 2.947 4.632 1.00 0.00 N ATOM 826 CA ALA A 83 -8.759 1.943 3.759 1.00 0.00 C ATOM 827 C ALA A 83 -7.664 1.050 3.172 1.00 0.00 C ATOM 828 O ALA A 83 -7.778 -0.172 3.278 1.00 0.00 O ATOM 829 CB ALA A 83 -9.615 2.611 2.679 1.00 0.00 C ATOM 0 H ALA A 83 -8.398 3.905 4.360 1.00 0.00 H new ATOM 0 HA ALA A 83 -9.420 1.297 4.337 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -10.045 1.847 2.031 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -10.416 3.180 3.150 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -8.994 3.282 2.086 1.00 0.00 H new ATOM 835 N VAL A 84 -6.610 1.638 2.574 1.00 0.00 N ATOM 836 CA VAL A 84 -5.497 0.838 2.065 1.00 0.00 C ATOM 837 C VAL A 84 -5.036 -0.150 3.128 1.00 0.00 C ATOM 838 O VAL A 84 -5.044 -1.340 2.873 1.00 0.00 O ATOM 839 CB VAL A 84 -4.269 1.642 1.595 1.00 0.00 C ATOM 840 CG1 VAL A 84 -3.158 0.650 1.202 1.00 0.00 C ATOM 841 CG2 VAL A 84 -4.487 2.515 0.360 1.00 0.00 C ATOM 0 H VAL A 84 -6.513 2.644 2.437 1.00 0.00 H new ATOM 0 HA VAL A 84 -5.899 0.339 1.184 1.00 0.00 H new ATOM 0 HB VAL A 84 -4.028 2.298 2.432 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -2.280 1.202 0.866 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -2.894 0.038 2.065 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -3.513 0.007 0.396 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -3.562 3.037 0.115 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -4.784 1.888 -0.481 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -5.271 3.244 0.564 1.00 0.00 H new ATOM 851 N ALA A 85 -4.574 0.334 4.279 1.00 0.00 N ATOM 852 CA ALA A 85 -3.907 -0.468 5.294 1.00 0.00 C ATOM 853 C ALA A 85 -4.686 -1.746 5.611 1.00 0.00 C ATOM 854 O ALA A 85 -4.148 -2.846 5.481 1.00 0.00 O ATOM 855 CB ALA A 85 -3.728 0.403 6.531 1.00 0.00 C ATOM 0 H ALA A 85 -4.657 1.318 4.535 1.00 0.00 H new ATOM 0 HA ALA A 85 -2.935 -0.797 4.926 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -3.230 -0.172 7.312 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -3.123 1.274 6.279 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -4.704 0.731 6.889 1.00 0.00 H new ATOM 861 N ALA A 86 -5.959 -1.599 5.993 1.00 0.00 N ATOM 862 CA ALA A 86 -6.819 -2.734 6.306 1.00 0.00 C ATOM 863 C ALA A 86 -6.899 -3.695 5.116 1.00 0.00 C ATOM 864 O ALA A 86 -6.635 -4.892 5.232 1.00 0.00 O ATOM 865 CB ALA A 86 -8.210 -2.222 6.692 1.00 0.00 C ATOM 0 H ALA A 86 -6.416 -0.692 6.092 1.00 0.00 H new ATOM 0 HA ALA A 86 -6.398 -3.286 7.147 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -8.857 -3.067 6.927 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -8.130 -1.573 7.564 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -8.635 -1.660 5.860 1.00 0.00 H new ATOM 871 N TRP A 87 -7.255 -3.159 3.948 1.00 0.00 N ATOM 872 CA TRP A 87 -7.366 -3.935 2.723 1.00 0.00 C ATOM 873 C TRP A 87 -6.047 -4.645 2.381 1.00 0.00 C ATOM 874 O TRP A 87 -6.039 -5.771 1.894 1.00 0.00 O ATOM 875 CB TRP A 87 -7.786 -2.972 1.618 1.00 0.00 C ATOM 876 CG TRP A 87 -7.687 -3.498 0.227 1.00 0.00 C ATOM 877 CD1 TRP A 87 -8.611 -4.197 -0.468 1.00 0.00 C ATOM 878 CD2 TRP A 87 -6.583 -3.307 -0.688 1.00 0.00 C ATOM 879 NE1 TRP A 87 -8.033 -4.680 -1.626 1.00 0.00 N ATOM 880 CE2 TRP A 87 -6.775 -4.149 -1.814 1.00 0.00 C ATOM 881 CE3 TRP A 87 -5.420 -2.517 -0.684 1.00 0.00 C ATOM 882 CZ2 TRP A 87 -5.781 -4.283 -2.791 1.00 0.00 C ATOM 883 CZ3 TRP A 87 -4.657 -2.413 -1.854 1.00 0.00 C ATOM 884 CH2 TRP A 87 -4.907 -3.222 -2.958 1.00 0.00 C ATOM 0 H TRP A 87 -7.474 -2.170 3.830 1.00 0.00 H new ATOM 0 HA TRP A 87 -8.107 -4.725 2.841 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -8.817 -2.669 1.799 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -7.172 -2.074 1.691 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.636 -4.353 -0.167 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -8.479 -5.343 -2.260 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -5.118 -1.996 0.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.699 -5.178 -3.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -3.857 -1.689 -1.900 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -4.436 -3.029 -3.911 1.00 0.00 H new ATOM 895 N LEU A 88 -4.914 -3.993 2.631 1.00 0.00 N ATOM 896 CA LEU A 88 -3.606 -4.528 2.307 1.00 0.00 C ATOM 897 C LEU A 88 -3.267 -5.659 3.270 1.00 0.00 C ATOM 898 O LEU A 88 -2.815 -6.719 2.848 1.00 0.00 O ATOM 899 CB LEU A 88 -2.538 -3.435 2.267 1.00 0.00 C ATOM 900 CG LEU A 88 -1.627 -3.535 1.037 1.00 0.00 C ATOM 901 CD1 LEU A 88 -0.654 -4.704 1.045 1.00 0.00 C ATOM 902 CD2 LEU A 88 -2.290 -3.392 -0.314 1.00 0.00 C ATOM 0 H LEU A 88 -4.884 -3.072 3.068 1.00 0.00 H new ATOM 0 HA LEU A 88 -3.629 -4.943 1.299 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -3.024 -2.459 2.275 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -1.930 -3.495 3.169 1.00 0.00 H new ATOM 0 HG LEU A 88 -1.040 -2.626 1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -0.056 -4.686 0.134 1.00 0.00 H new ATOM 0 HD12 LEU A 88 0.003 -4.625 1.911 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -1.210 -5.640 1.096 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -1.539 -3.482 -1.099 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -3.038 -4.175 -0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -2.771 -2.416 -0.382 1.00 0.00 H new ATOM 914 N ALA A 89 -3.552 -5.467 4.560 1.00 0.00 N ATOM 915 CA ALA A 89 -3.518 -6.550 5.533 1.00 0.00 C ATOM 916 C ALA A 89 -4.401 -7.714 5.079 1.00 0.00 C ATOM 917 O ALA A 89 -4.043 -8.872 5.260 1.00 0.00 O ATOM 918 CB ALA A 89 -3.901 -6.039 6.921 1.00 0.00 C ATOM 0 H ALA A 89 -3.810 -4.562 4.953 1.00 0.00 H new ATOM 0 HA ALA A 89 -2.499 -6.930 5.601 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -3.870 -6.863 7.634 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -3.199 -5.265 7.230 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -4.908 -5.624 6.891 1.00 0.00 H new ATOM 924 N GLU A 90 -5.539 -7.423 4.455 1.00 0.00 N ATOM 925 CA GLU A 90 -6.444 -8.441 3.937 1.00 0.00 C ATOM 926 C GLU A 90 -5.902 -9.114 2.650 1.00 0.00 C ATOM 927 O GLU A 90 -6.260 -10.249 2.343 1.00 0.00 O ATOM 928 CB GLU A 90 -7.824 -7.782 3.803 1.00 0.00 C ATOM 929 CG GLU A 90 -8.973 -8.775 3.556 1.00 0.00 C ATOM 930 CD GLU A 90 -9.626 -8.618 2.185 1.00 0.00 C ATOM 931 OE1 GLU A 90 -8.898 -8.280 1.225 1.00 0.00 O ATOM 932 OE2 GLU A 90 -10.854 -8.842 2.123 1.00 0.00 O ATOM 0 H GLU A 90 -5.860 -6.468 4.294 1.00 0.00 H new ATOM 0 HA GLU A 90 -6.531 -9.285 4.621 1.00 0.00 H new ATOM 0 HB2 GLU A 90 -8.035 -7.218 4.711 1.00 0.00 H new ATOM 0 HB3 GLU A 90 -7.794 -7.066 2.982 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -8.592 -9.792 3.655 1.00 0.00 H new ATOM 0 HG3 GLU A 90 -9.731 -8.642 4.328 1.00 0.00 H new ATOM 939 N LYS A 91 -4.943 -8.492 1.954 1.00 0.00 N ATOM 940 CA LYS A 91 -4.391 -8.864 0.642 1.00 0.00 C ATOM 941 C LYS A 91 -3.566 -10.171 0.629 1.00 0.00 C ATOM 942 O LYS A 91 -2.786 -10.416 -0.292 1.00 0.00 O ATOM 943 CB LYS A 91 -3.572 -7.679 0.107 1.00 0.00 C ATOM 944 CG LYS A 91 -3.758 -7.274 -1.358 1.00 0.00 C ATOM 945 CD LYS A 91 -3.213 -8.263 -2.390 1.00 0.00 C ATOM 946 CE LYS A 91 -4.229 -9.375 -2.666 1.00 0.00 C ATOM 947 NZ LYS A 91 -3.786 -10.228 -3.784 1.00 0.00 N ATOM 0 H LYS A 91 -4.497 -7.651 2.320 1.00 0.00 H new ATOM 0 HA LYS A 91 -5.236 -9.082 -0.012 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.801 -6.810 0.724 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.517 -7.908 0.258 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -4.822 -7.131 -1.545 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -3.274 -6.310 -1.514 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -2.981 -7.738 -3.317 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -2.281 -8.697 -2.028 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -4.361 -9.982 -1.771 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -5.199 -8.937 -2.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -4.491 -10.974 -3.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -3.683 -9.650 -4.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -2.871 -10.663 -3.548 1.00 0.00 H new ATOM 961 N LYS A 92 -3.548 -10.915 1.719 1.00 0.00 N ATOM 962 CA LYS A 92 -2.351 -11.620 2.129 1.00 0.00 C ATOM 963 C LYS A 92 -2.463 -13.137 1.971 1.00 0.00 C ATOM 964 O LYS A 92 -3.548 -13.673 2.288 1.00 0.00 O ATOM 965 CB LYS A 92 -2.080 -11.147 3.539 1.00 0.00 C ATOM 966 CG LYS A 92 -3.039 -11.719 4.593 1.00 0.00 C ATOM 967 CD LYS A 92 -2.582 -11.345 6.009 1.00 0.00 C ATOM 968 CE LYS A 92 -3.703 -11.550 7.033 1.00 0.00 C ATOM 969 NZ LYS A 92 -4.192 -12.942 7.039 1.00 0.00 N ATOM 970 OXT LYS A 92 -1.445 -13.740 1.563 1.00 0.00 O ATOM 0 H LYS A 92 -4.350 -11.046 2.336 1.00 0.00 H new ATOM 0 HA LYS A 92 -1.502 -11.393 1.485 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -1.059 -11.416 3.810 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -2.140 -10.059 3.563 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -4.046 -11.339 4.419 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -3.087 -12.804 4.497 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.719 -11.951 6.286 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.259 -10.304 6.025 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -3.340 -11.288 8.027 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -4.529 -10.876 6.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -4.824 -13.084 7.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.712 -13.131 6.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -3.384 -13.593 7.110 1.00 0.00 H new TER 984 LYS A 92 HETATM 985 FE HEC A 93 5.374 1.859 -1.949 1.00 0.00 FE HETATM 986 CHA HEC A 93 7.912 0.438 -0.140 1.00 0.00 C HETATM 987 CHB HEC A 93 3.030 0.420 0.147 1.00 0.00 C HETATM 988 CHC HEC A 93 2.990 3.691 -3.529 1.00 0.00 C HETATM 989 CHD HEC A 93 7.756 2.956 -4.279 1.00 0.00 C HETATM 990 NA HEC A 93 5.456 0.688 -0.257 1.00 0.00 N HETATM 991 C1A HEC A 93 6.606 0.246 0.288 1.00 0.00 C HETATM 992 C2A HEC A 93 6.274 -0.604 1.397 1.00 0.00 C HETATM 993 C3A HEC A 93 4.902 -0.678 1.473 1.00 0.00 C HETATM 994 C4A HEC A 93 4.379 0.170 0.419 1.00 0.00 C HETATM 995 CMA HEC A 93 4.125 -1.446 2.512 1.00 0.00 C HETATM 996 CAA HEC A 93 7.305 -1.379 2.175 1.00 0.00 C HETATM 997 CBA HEC A 93 8.008 -2.404 1.301 1.00 0.00 C HETATM 998 CGA HEC A 93 9.408 -2.682 1.804 1.00 0.00 C HETATM 999 O1A HEC A 93 9.601 -3.776 2.373 1.00 0.00 O HETATM 1000 O2A HEC A 93 10.247 -1.776 1.618 1.00 0.00 O HETATM 1001 NB HEC A 93 3.395 2.027 -1.728 1.00 0.00 N HETATM 1002 C1B HEC A 93 2.636 1.326 -0.833 1.00 0.00 C HETATM 1003 C2B HEC A 93 1.264 1.646 -1.095 1.00 0.00 C HETATM 1004 C3B HEC A 93 1.252 2.667 -2.022 1.00 0.00 C HETATM 1005 C4B HEC A 93 2.610 2.850 -2.476 1.00 0.00 C HETATM 1006 CMB HEC A 93 0.099 0.837 -0.578 1.00 0.00 C HETATM 1007 CAB HEC A 93 0.030 3.261 -2.669 1.00 0.00 C HETATM 1008 CBB HEC A 93 -0.913 3.995 -1.709 1.00 0.00 C HETATM 1009 NC HEC A 93 5.382 3.139 -3.589 1.00 0.00 N HETATM 1010 C1C HEC A 93 4.279 3.772 -4.036 1.00 0.00 C HETATM 1011 C2C HEC A 93 4.641 4.526 -5.211 1.00 0.00 C HETATM 1012 C3C HEC A 93 5.986 4.317 -5.438 1.00 0.00 C HETATM 1013 C4C HEC A 93 6.448 3.423 -4.399 1.00 0.00 C HETATM 1014 CMC HEC A 93 3.663 5.256 -6.101 1.00 0.00 C HETATM 1015 CAC HEC A 93 6.803 4.826 -6.611 1.00 0.00 C HETATM 1016 CBC HEC A 93 6.957 6.350 -6.665 1.00 0.00 C HETATM 1017 ND HEC A 93 7.465 1.717 -2.167 1.00 0.00 N HETATM 1018 C1D HEC A 93 8.189 2.184 -3.212 1.00 0.00 C HETATM 1019 C2D HEC A 93 9.539 1.699 -3.060 1.00 0.00 C HETATM 1020 C3D HEC A 93 9.614 1.078 -1.830 1.00 0.00 C HETATM 1021 C4D HEC A 93 8.270 1.065 -1.308 1.00 0.00 C HETATM 1022 CMD HEC A 93 10.595 1.747 -4.136 1.00 0.00 C HETATM 1023 CAD HEC A 93 10.834 0.436 -1.180 1.00 0.00 C HETATM 1024 CBD HEC A 93 12.127 1.261 -1.315 1.00 0.00 C HETATM 1025 CGD HEC A 93 13.105 0.736 -2.356 1.00 0.00 C HETATM 1026 O1D HEC A 93 13.020 -0.468 -2.682 1.00 0.00 O HETATM 1027 O2D HEC A 93 13.919 1.565 -2.816 1.00 0.00 O HETATM 0 HMD3 HEC A 93 10.258 1.178 -5.002 1.00 0.00 H new HETATM 0 HMD2 HEC A 93 10.770 2.782 -4.428 1.00 0.00 H new HETATM 0 HMD1 HEC A 93 11.521 1.316 -3.756 1.00 0.00 H new HETATM 0 HMC3 HEC A 93 2.947 4.546 -6.514 1.00 0.00 H new HETATM 0 HMC2 HEC A 93 3.132 6.009 -5.518 1.00 0.00 H new HETATM 0 HMC1 HEC A 93 4.203 5.741 -6.914 1.00 0.00 H new HETATM 0 HMB3 HEC A 93 0.168 -0.183 -0.957 1.00 0.00 H new HETATM 0 HMB2 HEC A 93 0.122 0.822 0.512 1.00 0.00 H new HETATM 0 HMB1 HEC A 93 -0.835 1.287 -0.915 1.00 0.00 H new HETATM 0 HMA3 HEC A 93 4.387 -2.502 2.455 1.00 0.00 H new HETATM 0 HMA2 HEC A 93 4.368 -1.064 3.504 1.00 0.00 H new HETATM 0 HMA1 HEC A 93 3.057 -1.327 2.329 1.00 0.00 H new HETATM 0 HBD2 HEC A 93 11.863 2.288 -1.568 1.00 0.00 H new HETATM 0 HBD1 HEC A 93 12.627 1.290 -0.347 1.00 0.00 H new HETATM 0 HBC3 HEC A 93 5.973 6.813 -6.740 1.00 0.00 H new HETATM 0 HBC2 HEC A 93 7.453 6.698 -5.759 1.00 0.00 H new HETATM 0 HBC1 HEC A 93 7.555 6.625 -7.534 1.00 0.00 H new HETATM 0 HBB3 HEC A 93 -1.267 3.302 -0.946 1.00 0.00 H new HETATM 0 HBB2 HEC A 93 -0.379 4.817 -1.232 1.00 0.00 H new HETATM 0 HBB1 HEC A 93 -1.764 4.389 -2.265 1.00 0.00 H new HETATM 0 HBA2 HEC A 93 7.433 -3.330 1.287 1.00 0.00 H new HETATM 0 HBA1 HEC A 93 8.053 -2.041 0.274 1.00 0.00 H new HETATM 0 HAD2 HEC A 93 10.627 0.277 -0.122 1.00 0.00 H new HETATM 0 HAD1 HEC A 93 10.995 -0.546 -1.625 1.00 0.00 H new HETATM 0 HAA2 HEC A 93 8.040 -0.691 2.593 1.00 0.00 H new HETATM 0 HAA1 HEC A 93 6.826 -1.883 3.015 1.00 0.00 H new HETATM 0 HHD HEC A 93 8.472 3.210 -5.061 1.00 0.00 H new HETATM 0 HHC HEC A 93 2.224 4.323 -3.979 1.00 0.00 H new HETATM 0 HHB HEC A 93 2.267 -0.109 0.718 1.00 0.00 H new HETATM 0 HHA HEC A 93 8.713 0.064 0.498 1.00 0.00 H new HETATM 0 H2D HEC A 93 14.635 1.092 -3.289 1.00 0.00 H new HETATM 0 H2A HEC A 93 11.110 -2.047 1.994 1.00 0.00 H new