USER MOD reduce.3.24.130724 H: found=0, std=0, add=515, rem=0, adj=12 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 55 TYR OH : rot -150:sc= 1.23 USER MOD Set 1.2: A 93 HEC O2A : rot 169:sc= 1.05 USER MOD Single : A 29 GLN : amide:sc= 0.871 K(o=0.87,f=-0.3) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 153:sc= 1.33 (180deg=0.732!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.171 USER MOD Single : A 44 SER OG : rot -42:sc= 0.61 USER MOD Single : A 50 LYS NZ :NH3+ 173:sc= 0.68 (180deg=0.61) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0.419 K(o=0.42,f=-0.48) USER MOD Single : A 68 GLN : amide:sc= 0.22 K(o=0.22,f=-6.4!) USER MOD Single : A 71 MET CE :methyl 177:sc= 0 (180deg=-0.0219) USER MOD Single : A 77 LYS NZ :NH3+ 128:sc= 1.23 (180deg=-0.225) USER MOD Single : A 91 LYS NZ :NH3+ -179:sc= 1.18 (180deg=1.07) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HEC O2D : rot 166:sc= -0.164 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 22 -13.851 4.834 0.291 1.00 0.00 N ATOM 2 CA VAL A 22 -12.671 5.005 -0.563 1.00 0.00 C ATOM 3 C VAL A 22 -12.130 3.612 -0.830 1.00 0.00 C ATOM 4 O VAL A 22 -11.725 2.917 0.097 1.00 0.00 O ATOM 5 CB VAL A 22 -11.617 5.939 0.054 1.00 0.00 C ATOM 6 CG1 VAL A 22 -10.322 5.886 -0.763 1.00 0.00 C ATOM 7 CG2 VAL A 22 -12.115 7.390 0.057 1.00 0.00 C ATOM 0 HA VAL A 22 -12.945 5.498 -1.496 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.436 5.606 1.076 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.583 6.551 -0.317 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -9.936 4.866 -0.768 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.524 6.202 -1.786 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.355 8.035 0.498 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -12.313 7.709 -0.966 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -13.032 7.459 0.642 1.00 0.00 H new ATOM 19 N ASP A 23 -12.253 3.192 -2.078 1.00 0.00 N ATOM 20 CA ASP A 23 -12.139 1.827 -2.527 1.00 0.00 C ATOM 21 C ASP A 23 -10.668 1.434 -2.485 1.00 0.00 C ATOM 22 O ASP A 23 -9.866 1.856 -3.318 1.00 0.00 O ATOM 23 CB ASP A 23 -12.759 1.748 -3.929 1.00 0.00 C ATOM 24 CG ASP A 23 -14.215 2.207 -3.932 1.00 0.00 C ATOM 25 OD1 ASP A 23 -14.437 3.356 -3.477 1.00 0.00 O ATOM 26 OD2 ASP A 23 -15.068 1.409 -4.368 1.00 0.00 O ATOM 0 H ASP A 23 -12.446 3.837 -2.844 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.673 1.121 -1.891 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.182 2.366 -4.617 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.700 0.723 -4.295 1.00 0.00 H new ATOM 31 N ALA A 24 -10.317 0.670 -1.453 1.00 0.00 N ATOM 32 CA ALA A 24 -8.944 0.393 -1.087 1.00 0.00 C ATOM 33 C ALA A 24 -8.123 -0.143 -2.254 1.00 0.00 C ATOM 34 O ALA A 24 -7.047 0.373 -2.560 1.00 0.00 O ATOM 35 CB ALA A 24 -8.929 -0.594 0.064 1.00 0.00 C ATOM 0 H ALA A 24 -10.998 0.221 -0.840 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.481 1.333 -0.787 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.898 -0.808 0.346 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.457 -0.167 0.916 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.421 -1.517 -0.242 1.00 0.00 H new ATOM 41 N GLU A 25 -8.637 -1.185 -2.915 1.00 0.00 N ATOM 42 CA GLU A 25 -7.942 -1.710 -4.068 1.00 0.00 C ATOM 43 C GLU A 25 -7.852 -0.624 -5.135 1.00 0.00 C ATOM 44 O GLU A 25 -6.784 -0.451 -5.690 1.00 0.00 O ATOM 45 CB GLU A 25 -8.544 -3.027 -4.574 1.00 0.00 C ATOM 46 CG GLU A 25 -9.681 -2.844 -5.578 1.00 0.00 C ATOM 47 CD GLU A 25 -10.244 -4.194 -5.998 1.00 0.00 C ATOM 48 OE1 GLU A 25 -10.691 -4.921 -5.085 1.00 0.00 O ATOM 49 OE2 GLU A 25 -10.193 -4.478 -7.212 1.00 0.00 O ATOM 0 H GLU A 25 -9.506 -1.662 -2.673 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.926 -1.980 -3.779 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.756 -3.621 -5.037 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.914 -3.597 -3.722 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.470 -2.236 -5.136 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.318 -2.307 -6.454 1.00 0.00 H new ATOM 56 N ALA A 26 -8.926 0.132 -5.401 1.00 0.00 N ATOM 57 CA ALA A 26 -8.942 1.146 -6.453 1.00 0.00 C ATOM 58 C ALA A 26 -7.834 2.175 -6.248 1.00 0.00 C ATOM 59 O ALA A 26 -7.107 2.477 -7.192 1.00 0.00 O ATOM 60 CB ALA A 26 -10.296 1.845 -6.545 1.00 0.00 C ATOM 0 H ALA A 26 -9.806 0.054 -4.891 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.764 0.626 -7.395 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.267 2.592 -7.339 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.070 1.110 -6.766 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.519 2.333 -5.596 1.00 0.00 H new ATOM 66 N VAL A 27 -7.688 2.691 -5.019 1.00 0.00 N ATOM 67 CA VAL A 27 -6.517 3.474 -4.630 1.00 0.00 C ATOM 68 C VAL A 27 -5.290 2.737 -5.125 1.00 0.00 C ATOM 69 O VAL A 27 -4.576 3.260 -5.971 1.00 0.00 O ATOM 70 CB VAL A 27 -6.474 3.717 -3.109 1.00 0.00 C ATOM 71 CG1 VAL A 27 -5.166 4.400 -2.685 1.00 0.00 C ATOM 72 CG2 VAL A 27 -7.645 4.601 -2.671 1.00 0.00 C ATOM 0 H VAL A 27 -8.376 2.576 -4.275 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.559 4.465 -5.082 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.541 2.741 -2.629 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.170 4.556 -1.606 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.321 3.768 -2.957 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.077 5.362 -3.190 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.597 4.761 -1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.587 5.561 -3.183 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.585 4.111 -2.923 1.00 0.00 H new ATOM 82 N VAL A 28 -5.024 1.524 -4.653 1.00 0.00 N ATOM 83 CA VAL A 28 -3.725 0.949 -4.918 1.00 0.00 C ATOM 84 C VAL A 28 -3.475 0.678 -6.406 1.00 0.00 C ATOM 85 O VAL A 28 -2.416 1.025 -6.942 1.00 0.00 O ATOM 86 CB VAL A 28 -3.550 -0.211 -3.939 1.00 0.00 C ATOM 87 CG1 VAL A 28 -2.349 -1.081 -4.273 1.00 0.00 C ATOM 88 CG2 VAL A 28 -3.447 0.399 -2.532 1.00 0.00 C ATOM 0 H VAL A 28 -5.664 0.946 -4.109 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.914 1.651 -4.727 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.405 -0.884 -4.002 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.272 -1.889 -3.546 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.471 -1.501 -5.271 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.442 -0.477 -4.242 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.321 -0.397 -1.799 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.590 1.071 -2.489 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.357 0.956 -2.309 1.00 0.00 H new ATOM 98 N GLN A 29 -4.519 0.186 -7.063 1.00 0.00 N ATOM 99 CA GLN A 29 -4.718 -0.014 -8.488 1.00 0.00 C ATOM 100 C GLN A 29 -4.681 1.296 -9.295 1.00 0.00 C ATOM 101 O GLN A 29 -4.809 1.247 -10.515 1.00 0.00 O ATOM 102 CB GLN A 29 -6.047 -0.777 -8.672 1.00 0.00 C ATOM 103 CG GLN A 29 -5.977 -2.219 -8.144 1.00 0.00 C ATOM 104 CD GLN A 29 -4.959 -3.047 -8.920 1.00 0.00 C ATOM 105 OE1 GLN A 29 -4.920 -3.007 -10.145 1.00 0.00 O ATOM 106 NE2 GLN A 29 -4.097 -3.771 -8.215 1.00 0.00 N ATOM 0 H GLN A 29 -5.343 -0.117 -6.544 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.890 -0.599 -8.887 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.844 -0.242 -8.154 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.309 -0.793 -9.730 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.710 -2.209 -7.087 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.960 -2.684 -8.220 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.155 -3.784 -7.197 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.377 -4.314 -8.692 1.00 0.00 H new ATOM 115 N GLN A 30 -4.472 2.457 -8.660 1.00 0.00 N ATOM 116 CA GLN A 30 -4.178 3.708 -9.358 1.00 0.00 C ATOM 117 C GLN A 30 -3.067 4.556 -8.717 1.00 0.00 C ATOM 118 O GLN A 30 -2.615 5.516 -9.336 1.00 0.00 O ATOM 119 CB GLN A 30 -5.475 4.516 -9.524 1.00 0.00 C ATOM 120 CG GLN A 30 -5.661 4.901 -10.996 1.00 0.00 C ATOM 121 CD GLN A 30 -6.971 5.643 -11.225 1.00 0.00 C ATOM 122 OE1 GLN A 30 -7.887 5.128 -11.858 1.00 0.00 O ATOM 123 NE2 GLN A 30 -7.074 6.868 -10.719 1.00 0.00 N ATOM 0 H GLN A 30 -4.503 2.551 -7.645 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.778 3.433 -10.334 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.327 3.928 -9.182 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.437 5.413 -8.906 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.828 5.527 -11.316 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.640 4.002 -11.612 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.296 7.271 -10.197 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.931 7.405 -10.853 1.00 0.00 H new ATOM 132 N LYS A 31 -2.639 4.246 -7.491 1.00 0.00 N ATOM 133 CA LYS A 31 -1.771 5.078 -6.672 1.00 0.00 C ATOM 134 C LYS A 31 -0.458 4.372 -6.331 1.00 0.00 C ATOM 135 O LYS A 31 0.532 5.055 -6.075 1.00 0.00 O ATOM 136 CB LYS A 31 -2.531 5.498 -5.402 1.00 0.00 C ATOM 137 CG LYS A 31 -3.547 6.623 -5.666 1.00 0.00 C ATOM 138 CD LYS A 31 -3.316 7.744 -4.642 1.00 0.00 C ATOM 139 CE LYS A 31 -4.213 8.971 -4.843 1.00 0.00 C ATOM 140 NZ LYS A 31 -4.214 9.818 -3.631 1.00 0.00 N ATOM 0 H LYS A 31 -2.900 3.375 -7.029 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.499 5.968 -7.240 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.051 4.633 -4.991 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.817 5.828 -4.648 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -3.431 7.007 -6.680 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.564 6.240 -5.585 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.482 7.346 -3.641 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.273 8.058 -4.692 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.861 9.549 -5.697 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.230 8.652 -5.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.412 10.804 -3.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.947 9.482 -2.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.284 9.764 -3.169 1.00 0.00 H new ATOM 154 N CYS A 32 -0.427 3.033 -6.311 1.00 0.00 N ATOM 155 CA CYS A 32 0.769 2.281 -5.938 1.00 0.00 C ATOM 156 C CYS A 32 1.309 1.493 -7.122 1.00 0.00 C ATOM 157 O CYS A 32 2.525 1.441 -7.314 1.00 0.00 O ATOM 158 CB CYS A 32 0.499 1.345 -4.763 1.00 0.00 C ATOM 159 SG CYS A 32 -0.783 1.965 -3.626 1.00 0.00 S ATOM 0 H CYS A 32 -1.227 2.448 -6.552 1.00 0.00 H new ATOM 0 HA CYS A 32 1.522 3.006 -5.628 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.195 0.371 -5.146 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.425 1.194 -4.208 1.00 0.00 H new ATOM 164 N ILE A 33 0.416 0.902 -7.930 1.00 0.00 N ATOM 165 CA ILE A 33 0.808 0.161 -9.125 1.00 0.00 C ATOM 166 C ILE A 33 1.798 0.959 -9.978 1.00 0.00 C ATOM 167 O ILE A 33 2.696 0.381 -10.582 1.00 0.00 O ATOM 168 CB ILE A 33 -0.412 -0.275 -9.951 1.00 0.00 C ATOM 169 CG1 ILE A 33 -1.302 0.889 -10.420 1.00 0.00 C ATOM 170 CG2 ILE A 33 -1.219 -1.328 -9.184 1.00 0.00 C ATOM 171 CD1 ILE A 33 -2.146 0.478 -11.631 1.00 0.00 C ATOM 0 H ILE A 33 -0.591 0.927 -7.770 1.00 0.00 H new ATOM 0 HA ILE A 33 1.314 -0.744 -8.790 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.023 -0.717 -10.868 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.955 1.203 -9.606 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.680 1.746 -10.679 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.081 -1.630 -9.779 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.591 -2.197 -8.989 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.560 -0.907 -8.238 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.767 1.318 -11.944 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.489 0.187 -12.451 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.784 -0.364 -11.361 1.00 0.00 H new ATOM 183 N SER A 34 1.662 2.291 -9.962 1.00 0.00 N ATOM 184 CA SER A 34 2.552 3.233 -10.622 1.00 0.00 C ATOM 185 C SER A 34 4.037 2.898 -10.421 1.00 0.00 C ATOM 186 O SER A 34 4.835 3.234 -11.294 1.00 0.00 O ATOM 187 CB SER A 34 2.244 4.658 -10.143 1.00 0.00 C ATOM 188 OG SER A 34 2.858 5.606 -10.993 1.00 0.00 O ATOM 0 H SER A 34 0.898 2.752 -9.468 1.00 0.00 H new ATOM 0 HA SER A 34 2.367 3.158 -11.694 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.166 4.818 -10.127 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.601 4.791 -9.122 1.00 0.00 H new ATOM 0 HG SER A 34 2.652 6.511 -10.677 1.00 0.00 H new ATOM 194 N CYS A 35 4.409 2.290 -9.285 1.00 0.00 N ATOM 195 CA CYS A 35 5.756 1.776 -9.044 1.00 0.00 C ATOM 196 C CYS A 35 5.711 0.278 -8.718 1.00 0.00 C ATOM 197 O CYS A 35 6.518 -0.493 -9.235 1.00 0.00 O ATOM 198 CB CYS A 35 6.470 2.582 -7.946 1.00 0.00 C ATOM 199 SG CYS A 35 6.147 4.363 -8.144 1.00 0.00 S ATOM 0 H CYS A 35 3.772 2.142 -8.502 1.00 0.00 H new ATOM 0 HA CYS A 35 6.339 1.897 -9.957 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.128 2.252 -6.965 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.543 2.395 -7.989 1.00 0.00 H new ATOM 204 N HIS A 36 4.773 -0.154 -7.870 1.00 0.00 N ATOM 205 CA HIS A 36 4.684 -1.536 -7.411 1.00 0.00 C ATOM 206 C HIS A 36 4.194 -2.518 -8.493 1.00 0.00 C ATOM 207 O HIS A 36 4.308 -3.730 -8.299 1.00 0.00 O ATOM 208 CB HIS A 36 3.848 -1.597 -6.125 1.00 0.00 C ATOM 209 CG HIS A 36 4.536 -1.001 -4.915 1.00 0.00 C ATOM 210 ND1 HIS A 36 5.402 -1.672 -4.074 1.00 0.00 N ATOM 211 CD2 HIS A 36 4.363 0.264 -4.407 1.00 0.00 C ATOM 212 CE1 HIS A 36 5.727 -0.823 -3.084 1.00 0.00 C ATOM 213 NE2 HIS A 36 5.126 0.368 -3.237 1.00 0.00 N ATOM 0 H HIS A 36 4.051 0.453 -7.482 1.00 0.00 H new ATOM 0 HA HIS A 36 5.694 -1.877 -7.185 1.00 0.00 H new ATOM 0 HB2 HIS A 36 2.907 -1.072 -6.290 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.600 -2.637 -5.914 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.732 -2.631 -4.184 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.747 1.041 -4.835 1.00 0.00 H new ATOM 0 HE1 HIS A 36 6.389 -1.068 -2.267 1.00 0.00 H new ATOM 221 N GLY A 37 3.710 -2.030 -9.642 1.00 0.00 N ATOM 222 CA GLY A 37 3.532 -2.818 -10.857 1.00 0.00 C ATOM 223 C GLY A 37 2.082 -2.848 -11.334 1.00 0.00 C ATOM 224 O GLY A 37 1.697 -2.087 -12.216 1.00 0.00 O ATOM 0 H GLY A 37 3.427 -1.056 -9.750 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.161 -2.407 -11.647 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.872 -3.838 -10.677 1.00 0.00 H new ATOM 228 N GLY A 38 1.288 -3.769 -10.784 1.00 0.00 N ATOM 229 CA GLY A 38 -0.088 -4.010 -11.210 1.00 0.00 C ATOM 230 C GLY A 38 -0.799 -4.832 -10.143 1.00 0.00 C ATOM 231 O GLY A 38 -1.700 -4.352 -9.464 1.00 0.00 O ATOM 0 H GLY A 38 1.589 -4.375 -10.021 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.606 -3.063 -11.364 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.100 -4.539 -12.163 1.00 0.00 H new ATOM 235 N ASP A 39 -0.318 -6.054 -9.929 1.00 0.00 N ATOM 236 CA ASP A 39 -0.775 -6.942 -8.866 1.00 0.00 C ATOM 237 C ASP A 39 -0.096 -6.625 -7.524 1.00 0.00 C ATOM 238 O ASP A 39 -0.287 -7.348 -6.553 1.00 0.00 O ATOM 239 CB ASP A 39 -0.551 -8.394 -9.300 1.00 0.00 C ATOM 240 CG ASP A 39 -1.457 -8.771 -10.462 1.00 0.00 C ATOM 241 OD1 ASP A 39 -1.083 -8.407 -11.598 1.00 0.00 O ATOM 242 OD2 ASP A 39 -2.501 -9.401 -10.189 1.00 0.00 O ATOM 0 H ASP A 39 0.418 -6.463 -10.504 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.841 -6.785 -8.702 1.00 0.00 H new ATOM 0 HB2 ASP A 39 0.491 -8.533 -9.589 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.740 -9.060 -8.458 1.00 0.00 H new ATOM 247 N LEU A 40 0.740 -5.580 -7.474 1.00 0.00 N ATOM 248 CA LEU A 40 1.590 -5.216 -6.341 1.00 0.00 C ATOM 249 C LEU A 40 2.655 -6.278 -6.078 1.00 0.00 C ATOM 250 O LEU A 40 3.188 -6.399 -4.971 1.00 0.00 O ATOM 251 CB LEU A 40 0.794 -4.879 -5.069 1.00 0.00 C ATOM 252 CG LEU A 40 -0.304 -3.813 -5.217 1.00 0.00 C ATOM 253 CD1 LEU A 40 0.164 -2.615 -6.053 1.00 0.00 C ATOM 254 CD2 LEU A 40 -1.609 -4.407 -5.746 1.00 0.00 C ATOM 0 H LEU A 40 0.844 -4.938 -8.260 1.00 0.00 H new ATOM 0 HA LEU A 40 2.099 -4.295 -6.626 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.334 -5.796 -4.700 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.495 -4.544 -4.305 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.512 -3.434 -4.216 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.644 -1.888 -6.131 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.025 -2.150 -5.573 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.444 -2.954 -7.050 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.357 -3.620 -5.835 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.435 -4.855 -6.724 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.967 -5.171 -5.056 1.00 0.00 H new ATOM 266 N THR A 41 2.995 -7.009 -7.140 1.00 0.00 N ATOM 267 CA THR A 41 4.003 -8.039 -7.199 1.00 0.00 C ATOM 268 C THR A 41 5.413 -7.442 -7.202 1.00 0.00 C ATOM 269 O THR A 41 6.371 -8.179 -6.987 1.00 0.00 O ATOM 270 CB THR A 41 3.711 -8.850 -8.468 1.00 0.00 C ATOM 271 OG1 THR A 41 3.274 -7.961 -9.486 1.00 0.00 O ATOM 272 CG2 THR A 41 2.584 -9.850 -8.188 1.00 0.00 C ATOM 0 H THR A 41 2.533 -6.878 -8.040 1.00 0.00 H new ATOM 0 HA THR A 41 3.968 -8.681 -6.319 1.00 0.00 H new ATOM 0 HB THR A 41 4.612 -9.380 -8.778 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.086 -8.467 -10.304 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.377 -10.426 -9.090 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.887 -10.525 -7.388 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.686 -9.311 -7.887 1.00 0.00 H new ATOM 280 N GLY A 42 5.550 -6.124 -7.396 1.00 0.00 N ATOM 281 CA GLY A 42 6.797 -5.416 -7.178 1.00 0.00 C ATOM 282 C GLY A 42 7.572 -5.245 -8.479 1.00 0.00 C ATOM 283 O GLY A 42 8.383 -6.097 -8.833 1.00 0.00 O ATOM 0 H GLY A 42 4.788 -5.524 -7.711 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.591 -4.438 -6.744 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.407 -5.962 -6.458 1.00 0.00 H new ATOM 287 N ALA A 43 7.317 -4.145 -9.197 1.00 0.00 N ATOM 288 CA ALA A 43 8.012 -3.820 -10.436 1.00 0.00 C ATOM 289 C ALA A 43 9.204 -2.897 -10.160 1.00 0.00 C ATOM 290 O ALA A 43 10.348 -3.343 -10.143 1.00 0.00 O ATOM 291 CB ALA A 43 7.018 -3.224 -11.439 1.00 0.00 C ATOM 0 H ALA A 43 6.617 -3.454 -8.928 1.00 0.00 H new ATOM 0 HA ALA A 43 8.423 -4.727 -10.880 1.00 0.00 H new ATOM 0 HB1 ALA A 43 7.538 -2.981 -12.366 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.230 -3.948 -11.644 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.578 -2.318 -11.021 1.00 0.00 H new ATOM 297 N SER A 44 8.941 -1.605 -9.943 1.00 0.00 N ATOM 298 CA SER A 44 9.941 -0.585 -9.630 1.00 0.00 C ATOM 299 C SER A 44 10.109 -0.409 -8.115 1.00 0.00 C ATOM 300 O SER A 44 10.822 0.493 -7.679 1.00 0.00 O ATOM 301 CB SER A 44 9.540 0.745 -10.280 1.00 0.00 C ATOM 302 OG SER A 44 10.590 1.685 -10.149 1.00 0.00 O ATOM 0 H SER A 44 7.993 -1.230 -9.982 1.00 0.00 H new ATOM 0 HA SER A 44 10.900 -0.911 -10.031 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.310 0.589 -11.334 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.635 1.131 -9.810 1.00 0.00 H new ATOM 0 HG SER A 44 10.967 1.631 -9.246 1.00 0.00 H new ATOM 308 N ALA A 45 9.392 -1.206 -7.326 1.00 0.00 N ATOM 309 CA ALA A 45 9.338 -1.182 -5.878 1.00 0.00 C ATOM 310 C ALA A 45 9.182 -2.645 -5.463 1.00 0.00 C ATOM 311 O ALA A 45 8.767 -3.446 -6.303 1.00 0.00 O ATOM 312 CB ALA A 45 8.127 -0.342 -5.475 1.00 0.00 C ATOM 0 H ALA A 45 8.794 -1.934 -7.716 1.00 0.00 H new ATOM 0 HA ALA A 45 10.217 -0.747 -5.402 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.057 -0.303 -4.388 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.238 0.669 -5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.221 -0.791 -5.881 1.00 0.00 H new ATOM 318 N PRO A 46 9.516 -3.030 -4.225 1.00 0.00 N ATOM 319 CA PRO A 46 9.357 -4.402 -3.777 1.00 0.00 C ATOM 320 C PRO A 46 7.886 -4.821 -3.798 1.00 0.00 C ATOM 321 O PRO A 46 6.974 -3.989 -3.853 1.00 0.00 O ATOM 322 CB PRO A 46 9.958 -4.458 -2.368 1.00 0.00 C ATOM 323 CG PRO A 46 9.861 -3.014 -1.885 1.00 0.00 C ATOM 324 CD PRO A 46 10.057 -2.201 -3.165 1.00 0.00 C ATOM 0 HA PRO A 46 9.866 -5.104 -4.437 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.402 -5.136 -1.721 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.990 -4.808 -2.385 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.896 -2.809 -1.422 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.626 -2.786 -1.143 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.537 -1.245 -3.108 1.00 0.00 H new ATOM 0 HD3 PRO A 46 11.111 -1.981 -3.335 1.00 0.00 H new ATOM 332 N ALA A 47 7.671 -6.138 -3.760 1.00 0.00 N ATOM 333 CA ALA A 47 6.346 -6.723 -3.717 1.00 0.00 C ATOM 334 C ALA A 47 5.663 -6.293 -2.428 1.00 0.00 C ATOM 335 O ALA A 47 6.220 -6.504 -1.351 1.00 0.00 O ATOM 336 CB ALA A 47 6.450 -8.250 -3.766 1.00 0.00 C ATOM 0 H ALA A 47 8.423 -6.827 -3.759 1.00 0.00 H new ATOM 0 HA ALA A 47 5.764 -6.384 -4.574 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.451 -8.684 -3.733 1.00 0.00 H new ATOM 0 HB2 ALA A 47 6.947 -8.551 -4.688 1.00 0.00 H new ATOM 0 HB3 ALA A 47 7.027 -8.603 -2.911 1.00 0.00 H new ATOM 342 N ILE A 48 4.465 -5.714 -2.530 1.00 0.00 N ATOM 343 CA ILE A 48 3.649 -5.426 -1.359 1.00 0.00 C ATOM 344 C ILE A 48 2.337 -6.207 -1.380 1.00 0.00 C ATOM 345 O ILE A 48 1.626 -6.187 -0.386 1.00 0.00 O ATOM 346 CB ILE A 48 3.537 -3.913 -1.068 1.00 0.00 C ATOM 347 CG1 ILE A 48 2.886 -3.076 -2.178 1.00 0.00 C ATOM 348 CG2 ILE A 48 4.944 -3.367 -0.795 1.00 0.00 C ATOM 349 CD1 ILE A 48 1.358 -3.064 -2.077 1.00 0.00 C ATOM 0 H ILE A 48 4.042 -5.437 -3.416 1.00 0.00 H new ATOM 0 HA ILE A 48 4.168 -5.804 -0.478 1.00 0.00 H new ATOM 0 HB ILE A 48 2.874 -3.821 -0.208 1.00 0.00 H new ATOM 0 HG12 ILE A 48 3.259 -2.053 -2.125 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.181 -3.473 -3.149 1.00 0.00 H new ATOM 0 HG21 ILE A 48 4.886 -2.299 -0.587 1.00 0.00 H new ATOM 0 HG22 ILE A 48 5.373 -3.881 0.065 1.00 0.00 H new ATOM 0 HG23 ILE A 48 5.574 -3.533 -1.669 1.00 0.00 H new ATOM 0 HD11 ILE A 48 0.945 -2.459 -2.884 1.00 0.00 H new ATOM 0 HD12 ILE A 48 0.980 -4.083 -2.158 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.060 -2.641 -1.117 1.00 0.00 H new ATOM 361 N ASP A 49 2.055 -6.993 -2.425 1.00 0.00 N ATOM 362 CA ASP A 49 0.946 -7.945 -2.429 1.00 0.00 C ATOM 363 C ASP A 49 0.853 -8.731 -1.112 1.00 0.00 C ATOM 364 O ASP A 49 -0.213 -8.859 -0.521 1.00 0.00 O ATOM 365 CB ASP A 49 1.113 -8.905 -3.613 1.00 0.00 C ATOM 366 CG ASP A 49 -0.070 -9.854 -3.716 1.00 0.00 C ATOM 367 OD1 ASP A 49 -1.112 -9.400 -4.228 1.00 0.00 O ATOM 368 OD2 ASP A 49 0.051 -11.008 -3.255 1.00 0.00 O ATOM 0 H ASP A 49 2.592 -6.985 -3.292 1.00 0.00 H new ATOM 0 HA ASP A 49 0.016 -7.385 -2.530 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.208 -8.335 -4.537 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.033 -9.477 -3.495 1.00 0.00 H new ATOM 373 N LYS A 50 1.992 -9.227 -0.622 1.00 0.00 N ATOM 374 CA LYS A 50 2.090 -10.020 0.602 1.00 0.00 C ATOM 375 C LYS A 50 2.431 -9.168 1.824 1.00 0.00 C ATOM 376 O LYS A 50 2.612 -9.713 2.912 1.00 0.00 O ATOM 377 CB LYS A 50 3.034 -11.220 0.407 1.00 0.00 C ATOM 378 CG LYS A 50 2.246 -12.514 0.147 1.00 0.00 C ATOM 379 CD LYS A 50 1.403 -12.404 -1.129 1.00 0.00 C ATOM 380 CE LYS A 50 0.657 -13.696 -1.489 1.00 0.00 C ATOM 381 NZ LYS A 50 -0.685 -13.770 -0.871 1.00 0.00 N ATOM 0 H LYS A 50 2.893 -9.084 -1.078 1.00 0.00 H new ATOM 0 HA LYS A 50 1.103 -10.431 0.813 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.705 -11.026 -0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.657 -11.343 1.293 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.937 -13.352 0.058 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.597 -12.725 0.997 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.679 -11.599 -1.007 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.052 -12.126 -1.960 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.558 -13.764 -2.572 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.248 -14.554 -1.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.191 -14.601 -1.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.588 -13.853 0.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.221 -12.909 -1.100 1.00 0.00 H new ATOM 395 N ALA A 51 2.513 -7.844 1.680 1.00 0.00 N ATOM 396 CA ALA A 51 2.781 -6.963 2.802 1.00 0.00 C ATOM 397 C ALA A 51 1.828 -7.230 3.966 1.00 0.00 C ATOM 398 O ALA A 51 2.267 -7.138 5.101 1.00 0.00 O ATOM 399 CB ALA A 51 2.751 -5.500 2.370 1.00 0.00 C ATOM 0 H ALA A 51 2.396 -7.363 0.788 1.00 0.00 H new ATOM 0 HA ALA A 51 3.788 -7.178 3.160 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.955 -4.862 3.230 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.509 -5.331 1.605 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.768 -5.260 1.966 1.00 0.00 H new ATOM 405 N GLY A 52 0.564 -7.604 3.728 1.00 0.00 N ATOM 406 CA GLY A 52 -0.323 -8.000 4.815 1.00 0.00 C ATOM 407 C GLY A 52 0.121 -9.270 5.552 1.00 0.00 C ATOM 408 O GLY A 52 -0.212 -9.454 6.719 1.00 0.00 O ATOM 0 H GLY A 52 0.141 -7.639 2.800 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.391 -7.181 5.532 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.325 -8.156 4.414 1.00 0.00 H new ATOM 412 N ALA A 53 0.824 -10.186 4.878 1.00 0.00 N ATOM 413 CA ALA A 53 1.453 -11.325 5.542 1.00 0.00 C ATOM 414 C ALA A 53 2.705 -10.869 6.290 1.00 0.00 C ATOM 415 O ALA A 53 2.950 -11.299 7.414 1.00 0.00 O ATOM 416 CB ALA A 53 1.830 -12.428 4.542 1.00 0.00 C ATOM 0 H ALA A 53 0.970 -10.158 3.869 1.00 0.00 H new ATOM 0 HA ALA A 53 0.729 -11.736 6.245 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.295 -13.258 5.074 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.933 -12.780 4.033 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.530 -12.030 3.808 1.00 0.00 H new ATOM 422 N ASN A 54 3.528 -10.040 5.642 1.00 0.00 N ATOM 423 CA ASN A 54 4.844 -9.683 6.170 1.00 0.00 C ATOM 424 C ASN A 54 4.725 -8.725 7.352 1.00 0.00 C ATOM 425 O ASN A 54 5.487 -8.820 8.311 1.00 0.00 O ATOM 426 CB ASN A 54 5.697 -9.005 5.089 1.00 0.00 C ATOM 427 CG ASN A 54 5.964 -9.897 3.885 1.00 0.00 C ATOM 428 OD1 ASN A 54 5.598 -9.569 2.761 1.00 0.00 O ATOM 429 ND2 ASN A 54 6.615 -11.037 4.100 1.00 0.00 N ATOM 0 H ASN A 54 3.303 -9.603 4.748 1.00 0.00 H new ATOM 0 HA ASN A 54 5.318 -10.609 6.496 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.194 -8.097 4.755 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.649 -8.700 5.525 1.00 0.00 H new ATOM 0 HD21 ASN A 54 6.821 -11.662 3.320 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.908 -11.286 5.045 1.00 0.00 H new ATOM 436 N TYR A 55 3.811 -7.767 7.231 1.00 0.00 N ATOM 437 CA TYR A 55 3.633 -6.614 8.098 1.00 0.00 C ATOM 438 C TYR A 55 2.140 -6.530 8.440 1.00 0.00 C ATOM 439 O TYR A 55 1.337 -7.235 7.834 1.00 0.00 O ATOM 440 CB TYR A 55 4.096 -5.346 7.357 1.00 0.00 C ATOM 441 CG TYR A 55 5.442 -5.399 6.645 1.00 0.00 C ATOM 442 CD1 TYR A 55 6.571 -5.958 7.273 1.00 0.00 C ATOM 443 CD2 TYR A 55 5.593 -4.773 5.391 1.00 0.00 C ATOM 444 CE1 TYR A 55 7.826 -5.920 6.640 1.00 0.00 C ATOM 445 CE2 TYR A 55 6.856 -4.702 4.777 1.00 0.00 C ATOM 446 CZ TYR A 55 7.977 -5.269 5.405 1.00 0.00 C ATOM 447 OH TYR A 55 9.211 -5.199 4.829 1.00 0.00 O ATOM 0 H TYR A 55 3.130 -7.780 6.472 1.00 0.00 H new ATOM 0 HA TYR A 55 4.221 -6.705 9.011 1.00 0.00 H new ATOM 0 HB2 TYR A 55 3.335 -5.091 6.619 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.128 -4.529 8.077 1.00 0.00 H new ATOM 0 HD1 TYR A 55 6.473 -6.418 8.245 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.733 -4.345 4.898 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.678 -6.394 7.106 1.00 0.00 H new ATOM 0 HE2 TYR A 55 6.964 -4.211 3.821 1.00 0.00 H new ATOM 0 HH TYR A 55 9.276 -4.381 4.293 1.00 0.00 H new ATOM 457 N SER A 56 1.758 -5.683 9.399 1.00 0.00 N ATOM 458 CA SER A 56 0.354 -5.478 9.763 1.00 0.00 C ATOM 459 C SER A 56 -0.109 -4.102 9.283 1.00 0.00 C ATOM 460 O SER A 56 0.715 -3.279 8.869 1.00 0.00 O ATOM 461 CB SER A 56 0.180 -5.661 11.272 1.00 0.00 C ATOM 462 OG SER A 56 0.653 -6.944 11.642 1.00 0.00 O ATOM 0 H SER A 56 2.412 -5.121 9.944 1.00 0.00 H new ATOM 0 HA SER A 56 -0.275 -6.221 9.271 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.729 -4.888 11.810 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.870 -5.554 11.545 1.00 0.00 H new ATOM 0 HG SER A 56 0.546 -7.066 12.608 1.00 0.00 H new ATOM 468 N GLU A 57 -1.422 -3.860 9.304 1.00 0.00 N ATOM 469 CA GLU A 57 -2.010 -2.628 8.815 1.00 0.00 C ATOM 470 C GLU A 57 -1.313 -1.405 9.414 1.00 0.00 C ATOM 471 O GLU A 57 -1.019 -0.483 8.666 1.00 0.00 O ATOM 472 CB GLU A 57 -3.546 -2.609 8.968 1.00 0.00 C ATOM 473 CG GLU A 57 -4.073 -3.018 10.352 1.00 0.00 C ATOM 474 CD GLU A 57 -4.404 -4.506 10.445 1.00 0.00 C ATOM 475 OE1 GLU A 57 -3.490 -5.315 10.166 1.00 0.00 O ATOM 476 OE2 GLU A 57 -5.575 -4.807 10.760 1.00 0.00 O ATOM 0 H GLU A 57 -2.106 -4.525 9.666 1.00 0.00 H new ATOM 0 HA GLU A 57 -1.836 -2.579 7.740 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.905 -1.605 8.743 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.977 -3.276 8.222 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.328 -2.769 11.107 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.966 -2.437 10.582 1.00 0.00 H new ATOM 483 N GLU A 58 -0.984 -1.388 10.709 1.00 0.00 N ATOM 484 CA GLU A 58 -0.268 -0.270 11.317 1.00 0.00 C ATOM 485 C GLU A 58 1.001 0.099 10.530 1.00 0.00 C ATOM 486 O GLU A 58 1.193 1.259 10.168 1.00 0.00 O ATOM 487 CB GLU A 58 0.021 -0.530 12.809 1.00 0.00 C ATOM 488 CG GLU A 58 0.638 -1.897 13.156 1.00 0.00 C ATOM 489 CD GLU A 58 -0.407 -2.941 13.510 1.00 0.00 C ATOM 490 OE1 GLU A 58 -1.149 -3.311 12.575 1.00 0.00 O ATOM 491 OE2 GLU A 58 -0.441 -3.349 14.689 1.00 0.00 O ATOM 0 H GLU A 58 -1.205 -2.143 11.358 1.00 0.00 H new ATOM 0 HA GLU A 58 -0.922 0.600 11.267 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.693 0.250 13.168 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -0.913 -0.426 13.362 1.00 0.00 H new ATOM 0 HG2 GLU A 58 1.226 -2.251 12.309 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.325 -1.778 13.994 1.00 0.00 H new ATOM 498 N GLU A 59 1.847 -0.888 10.235 1.00 0.00 N ATOM 499 CA GLU A 59 3.122 -0.692 9.564 1.00 0.00 C ATOM 500 C GLU A 59 2.875 -0.106 8.173 1.00 0.00 C ATOM 501 O GLU A 59 3.449 0.909 7.776 1.00 0.00 O ATOM 502 CB GLU A 59 3.831 -2.052 9.443 1.00 0.00 C ATOM 503 CG GLU A 59 4.147 -2.716 10.791 1.00 0.00 C ATOM 504 CD GLU A 59 5.259 -1.988 11.533 1.00 0.00 C ATOM 505 OE1 GLU A 59 6.415 -2.128 11.079 1.00 0.00 O ATOM 506 OE2 GLU A 59 4.936 -1.317 12.535 1.00 0.00 O ATOM 0 H GLU A 59 1.657 -1.864 10.462 1.00 0.00 H new ATOM 0 HA GLU A 59 3.747 -0.004 10.134 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.206 -2.725 8.856 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.760 -1.917 8.890 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.248 -2.732 11.408 1.00 0.00 H new ATOM 0 HG3 GLU A 59 4.439 -3.753 10.626 1.00 0.00 H new ATOM 513 N ILE A 60 2.004 -0.778 7.418 1.00 0.00 N ATOM 514 CA ILE A 60 1.732 -0.434 6.031 1.00 0.00 C ATOM 515 C ILE A 60 1.140 0.975 6.000 1.00 0.00 C ATOM 516 O ILE A 60 1.579 1.818 5.224 1.00 0.00 O ATOM 517 CB ILE A 60 0.793 -1.474 5.390 1.00 0.00 C ATOM 518 CG1 ILE A 60 1.347 -2.905 5.517 1.00 0.00 C ATOM 519 CG2 ILE A 60 0.523 -1.162 3.906 1.00 0.00 C ATOM 520 CD1 ILE A 60 0.251 -3.958 5.337 1.00 0.00 C ATOM 0 H ILE A 60 1.469 -1.577 7.757 1.00 0.00 H new ATOM 0 HA ILE A 60 2.651 -0.446 5.444 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.146 -1.413 5.940 1.00 0.00 H new ATOM 0 HG12 ILE A 60 2.126 -3.060 4.771 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.813 -3.029 6.495 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.143 -1.918 3.491 1.00 0.00 H new ATOM 0 HG22 ILE A 60 0.057 -0.181 3.820 1.00 0.00 H new ATOM 0 HG23 ILE A 60 1.464 -1.166 3.356 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.684 -4.954 5.434 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.515 -3.820 6.100 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.197 -3.852 4.349 1.00 0.00 H new ATOM 532 N LEU A 61 0.162 1.235 6.868 1.00 0.00 N ATOM 533 CA LEU A 61 -0.468 2.531 7.047 1.00 0.00 C ATOM 534 C LEU A 61 0.587 3.597 7.251 1.00 0.00 C ATOM 535 O LEU A 61 0.596 4.599 6.533 1.00 0.00 O ATOM 536 CB LEU A 61 -1.410 2.496 8.256 1.00 0.00 C ATOM 537 CG LEU A 61 -2.269 3.758 8.393 1.00 0.00 C ATOM 538 CD1 LEU A 61 -3.331 3.815 7.297 1.00 0.00 C ATOM 539 CD2 LEU A 61 -2.964 3.779 9.756 1.00 0.00 C ATOM 0 H LEU A 61 -0.223 0.519 7.485 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.045 2.767 6.153 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.063 1.627 8.173 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.820 2.366 9.163 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.610 4.621 8.299 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.928 4.719 7.415 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.846 3.825 6.321 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.978 2.941 7.371 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -3.571 4.680 9.841 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.603 2.901 9.852 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.214 3.771 10.547 1.00 0.00 H new ATOM 551 N ASP A 62 1.472 3.375 8.226 1.00 0.00 N ATOM 552 CA ASP A 62 2.504 4.349 8.524 1.00 0.00 C ATOM 553 C ASP A 62 3.296 4.592 7.244 1.00 0.00 C ATOM 554 O ASP A 62 3.443 5.728 6.806 1.00 0.00 O ATOM 555 CB ASP A 62 3.386 3.882 9.696 1.00 0.00 C ATOM 556 CG ASP A 62 3.943 5.018 10.555 1.00 0.00 C ATOM 557 OD1 ASP A 62 3.382 6.137 10.510 1.00 0.00 O ATOM 558 OD2 ASP A 62 4.925 4.743 11.273 1.00 0.00 O ATOM 0 H ASP A 62 1.489 2.539 8.811 1.00 0.00 H new ATOM 0 HA ASP A 62 2.064 5.291 8.852 1.00 0.00 H new ATOM 0 HB2 ASP A 62 2.803 3.214 10.331 1.00 0.00 H new ATOM 0 HB3 ASP A 62 4.218 3.300 9.300 1.00 0.00 H new ATOM 563 N ILE A 63 3.712 3.526 6.561 1.00 0.00 N ATOM 564 CA ILE A 63 4.498 3.654 5.337 1.00 0.00 C ATOM 565 C ILE A 63 3.749 4.470 4.279 1.00 0.00 C ATOM 566 O ILE A 63 4.325 5.363 3.666 1.00 0.00 O ATOM 567 CB ILE A 63 4.911 2.258 4.843 1.00 0.00 C ATOM 568 CG1 ILE A 63 6.137 1.777 5.637 1.00 0.00 C ATOM 569 CG2 ILE A 63 5.207 2.245 3.339 1.00 0.00 C ATOM 570 CD1 ILE A 63 6.212 0.250 5.687 1.00 0.00 C ATOM 0 H ILE A 63 3.517 2.563 6.836 1.00 0.00 H new ATOM 0 HA ILE A 63 5.411 4.211 5.546 1.00 0.00 H new ATOM 0 HB ILE A 63 4.075 1.578 5.009 1.00 0.00 H new ATOM 0 HG12 ILE A 63 7.045 2.172 5.180 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.092 2.173 6.652 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.495 1.239 3.034 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.316 2.550 2.790 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.021 2.937 3.122 1.00 0.00 H new ATOM 0 HD11 ILE A 63 7.091 -0.053 6.256 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.316 -0.143 6.167 1.00 0.00 H new ATOM 0 HD13 ILE A 63 6.283 -0.144 4.673 1.00 0.00 H new ATOM 582 N ILE A 64 2.466 4.202 4.057 1.00 0.00 N ATOM 583 CA ILE A 64 1.659 4.946 3.099 1.00 0.00 C ATOM 584 C ILE A 64 1.640 6.428 3.485 1.00 0.00 C ATOM 585 O ILE A 64 1.870 7.308 2.652 1.00 0.00 O ATOM 586 CB ILE A 64 0.253 4.326 3.046 1.00 0.00 C ATOM 587 CG1 ILE A 64 0.347 2.890 2.511 1.00 0.00 C ATOM 588 CG2 ILE A 64 -0.691 5.139 2.151 1.00 0.00 C ATOM 589 CD1 ILE A 64 -0.807 2.039 3.035 1.00 0.00 C ATOM 0 H ILE A 64 1.957 3.461 4.538 1.00 0.00 H new ATOM 0 HA ILE A 64 2.086 4.885 2.098 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.153 4.328 4.058 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.331 2.901 1.421 1.00 0.00 H new ATOM 0 HG13 ILE A 64 1.297 2.447 2.811 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -1.675 4.670 2.139 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -0.778 6.153 2.540 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -0.292 5.172 1.137 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.719 1.026 2.643 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.773 2.011 4.124 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.754 2.472 2.713 1.00 0.00 H new ATOM 601 N LEU A 65 1.378 6.703 4.764 1.00 0.00 N ATOM 602 CA LEU A 65 1.271 8.052 5.293 1.00 0.00 C ATOM 603 C LEU A 65 2.625 8.782 5.365 1.00 0.00 C ATOM 604 O LEU A 65 2.636 10.018 5.380 1.00 0.00 O ATOM 605 CB LEU A 65 0.644 7.991 6.690 1.00 0.00 C ATOM 606 CG LEU A 65 -0.819 7.517 6.764 1.00 0.00 C ATOM 607 CD1 LEU A 65 -1.186 7.288 8.235 1.00 0.00 C ATOM 608 CD2 LEU A 65 -1.754 8.578 6.202 1.00 0.00 C ATOM 0 H LEU A 65 1.233 5.979 5.468 1.00 0.00 H new ATOM 0 HA LEU A 65 0.644 8.622 4.608 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.250 7.328 7.308 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.704 8.984 7.135 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.922 6.600 6.183 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.221 6.952 8.304 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.529 6.529 8.660 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -1.070 8.220 8.788 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.783 8.225 6.263 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.651 9.497 6.779 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.498 8.773 5.161 1.00 0.00 H new ATOM 620 N ASN A 66 3.735 8.043 5.472 1.00 0.00 N ATOM 621 CA ASN A 66 5.082 8.562 5.724 1.00 0.00 C ATOM 622 C ASN A 66 5.930 8.517 4.460 1.00 0.00 C ATOM 623 O ASN A 66 6.430 9.546 4.017 1.00 0.00 O ATOM 624 CB ASN A 66 5.798 7.739 6.809 1.00 0.00 C ATOM 625 CG ASN A 66 5.335 8.060 8.227 1.00 0.00 C ATOM 626 OD1 ASN A 66 6.085 8.619 9.021 1.00 0.00 O ATOM 627 ND2 ASN A 66 4.105 7.687 8.546 1.00 0.00 N ATOM 0 H ASN A 66 3.718 7.027 5.382 1.00 0.00 H new ATOM 0 HA ASN A 66 4.966 9.593 6.057 1.00 0.00 H new ATOM 0 HB2 ASN A 66 5.636 6.679 6.615 1.00 0.00 H new ATOM 0 HB3 ASN A 66 6.871 7.916 6.738 1.00 0.00 H new ATOM 0 HD21 ASN A 66 3.746 7.862 9.485 1.00 0.00 H new ATOM 0 HD22 ASN A 66 3.516 7.225 7.853 1.00 0.00 H new ATOM 634 N GLY A 67 6.125 7.312 3.919 1.00 0.00 N ATOM 635 CA GLY A 67 7.044 6.983 2.844 1.00 0.00 C ATOM 636 C GLY A 67 7.787 5.686 3.173 1.00 0.00 C ATOM 637 O GLY A 67 7.509 5.034 4.180 1.00 0.00 O ATOM 0 H GLY A 67 5.610 6.494 4.245 1.00 0.00 H new ATOM 0 HA2 GLY A 67 6.497 6.872 1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 67 7.757 7.795 2.702 1.00 0.00 H new ATOM 641 N GLN A 68 8.742 5.333 2.316 1.00 0.00 N ATOM 642 CA GLN A 68 9.754 4.294 2.481 1.00 0.00 C ATOM 643 C GLN A 68 10.920 4.778 1.606 1.00 0.00 C ATOM 644 O GLN A 68 10.684 5.642 0.771 1.00 0.00 O ATOM 645 CB GLN A 68 9.229 2.909 2.017 1.00 0.00 C ATOM 646 CG GLN A 68 10.268 1.789 2.124 1.00 0.00 C ATOM 647 CD GLN A 68 10.887 1.579 3.491 1.00 0.00 C ATOM 648 OE1 GLN A 68 11.625 2.433 3.974 1.00 0.00 O ATOM 649 NE2 GLN A 68 10.651 0.414 4.080 1.00 0.00 N ATOM 0 H GLN A 68 8.835 5.804 1.416 1.00 0.00 H new ATOM 0 HA GLN A 68 10.043 4.151 3.522 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.357 2.642 2.614 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.895 2.985 0.982 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.799 0.856 1.813 1.00 0.00 H new ATOM 0 HG3 GLN A 68 11.068 1.995 1.413 1.00 0.00 H new ATOM 0 HE21 GLN A 68 10.029 -0.264 3.639 1.00 0.00 H new ATOM 0 HE22 GLN A 68 11.091 0.196 4.974 1.00 0.00 H new ATOM 658 N GLY A 69 12.139 4.250 1.766 1.00 0.00 N ATOM 659 CA GLY A 69 13.330 4.540 0.951 1.00 0.00 C ATOM 660 C GLY A 69 13.144 5.531 -0.217 1.00 0.00 C ATOM 661 O GLY A 69 13.289 6.735 -0.020 1.00 0.00 O ATOM 0 H GLY A 69 12.334 3.574 2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 69 14.106 4.931 1.609 1.00 0.00 H new ATOM 0 HA3 GLY A 69 13.701 3.600 0.544 1.00 0.00 H new ATOM 665 N GLY A 70 12.830 5.043 -1.427 1.00 0.00 N ATOM 666 CA GLY A 70 12.597 5.875 -2.609 1.00 0.00 C ATOM 667 C GLY A 70 11.115 6.182 -2.865 1.00 0.00 C ATOM 668 O GLY A 70 10.757 6.661 -3.939 1.00 0.00 O ATOM 0 H GLY A 70 12.730 4.045 -1.610 1.00 0.00 H new ATOM 0 HA2 GLY A 70 13.139 6.814 -2.494 1.00 0.00 H new ATOM 0 HA3 GLY A 70 13.011 5.373 -3.483 1.00 0.00 H new ATOM 672 N MET A 71 10.244 5.900 -1.898 1.00 0.00 N ATOM 673 CA MET A 71 8.806 6.109 -1.963 1.00 0.00 C ATOM 674 C MET A 71 8.466 7.448 -1.303 1.00 0.00 C ATOM 675 O MET A 71 8.726 7.603 -0.111 1.00 0.00 O ATOM 676 CB MET A 71 8.146 4.963 -1.200 1.00 0.00 C ATOM 677 CG MET A 71 6.622 5.010 -1.178 1.00 0.00 C ATOM 678 SD MET A 71 5.916 3.552 -0.373 1.00 0.00 S ATOM 679 CE MET A 71 4.348 4.262 0.197 1.00 0.00 C ATOM 0 H MET A 71 10.540 5.501 -1.007 1.00 0.00 H new ATOM 0 HA MET A 71 8.453 6.130 -2.994 1.00 0.00 H new ATOM 0 HB2 MET A 71 8.461 4.019 -1.645 1.00 0.00 H new ATOM 0 HB3 MET A 71 8.512 4.969 -0.173 1.00 0.00 H new ATOM 0 HG2 MET A 71 6.294 5.908 -0.655 1.00 0.00 H new ATOM 0 HG3 MET A 71 6.246 5.080 -2.199 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.750 3.486 0.675 1.00 0.00 H new ATOM 0 HE2 MET A 71 4.548 5.059 0.913 1.00 0.00 H new ATOM 0 HE3 MET A 71 3.802 4.669 -0.654 1.00 0.00 H new ATOM 689 N PRO A 72 7.859 8.405 -2.024 1.00 0.00 N ATOM 690 CA PRO A 72 7.666 9.761 -1.531 1.00 0.00 C ATOM 691 C PRO A 72 6.769 9.803 -0.295 1.00 0.00 C ATOM 692 O PRO A 72 7.003 10.597 0.612 1.00 0.00 O ATOM 693 CB PRO A 72 7.088 10.557 -2.707 1.00 0.00 C ATOM 694 CG PRO A 72 6.421 9.489 -3.571 1.00 0.00 C ATOM 695 CD PRO A 72 7.321 8.270 -3.367 1.00 0.00 C ATOM 0 HA PRO A 72 8.607 10.197 -1.195 1.00 0.00 H new ATOM 0 HB2 PRO A 72 6.371 11.306 -2.370 1.00 0.00 H new ATOM 0 HB3 PRO A 72 7.868 11.086 -3.255 1.00 0.00 H new ATOM 0 HG2 PRO A 72 5.397 9.293 -3.252 1.00 0.00 H new ATOM 0 HG3 PRO A 72 6.377 9.787 -4.619 1.00 0.00 H new ATOM 0 HD2 PRO A 72 6.757 7.343 -3.472 1.00 0.00 H new ATOM 0 HD3 PRO A 72 8.119 8.243 -4.109 1.00 0.00 H new ATOM 703 N GLY A 73 5.744 8.950 -0.263 1.00 0.00 N ATOM 704 CA GLY A 73 4.846 8.852 0.868 1.00 0.00 C ATOM 705 C GLY A 73 3.812 9.968 0.865 1.00 0.00 C ATOM 706 O GLY A 73 3.897 10.935 0.112 1.00 0.00 O ATOM 0 H GLY A 73 5.520 8.311 -1.026 1.00 0.00 H new ATOM 0 HA2 GLY A 73 4.340 7.887 0.848 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.421 8.891 1.793 1.00 0.00 H new ATOM 710 N GLY A 74 2.767 9.779 1.669 1.00 0.00 N ATOM 711 CA GLY A 74 1.621 10.673 1.703 1.00 0.00 C ATOM 712 C GLY A 74 0.854 10.677 0.382 1.00 0.00 C ATOM 713 O GLY A 74 0.020 11.548 0.146 1.00 0.00 O ATOM 0 H GLY A 74 2.696 8.995 2.318 1.00 0.00 H new ATOM 0 HA2 GLY A 74 0.952 10.373 2.509 1.00 0.00 H new ATOM 0 HA3 GLY A 74 1.958 11.685 1.929 1.00 0.00 H new ATOM 717 N ILE A 75 1.092 9.658 -0.446 1.00 0.00 N ATOM 718 CA ILE A 75 0.378 9.393 -1.681 1.00 0.00 C ATOM 719 C ILE A 75 -1.114 9.211 -1.384 1.00 0.00 C ATOM 720 O ILE A 75 -1.954 9.543 -2.225 1.00 0.00 O ATOM 721 CB ILE A 75 1.020 8.148 -2.323 1.00 0.00 C ATOM 722 CG1 ILE A 75 2.418 8.496 -2.872 1.00 0.00 C ATOM 723 CG2 ILE A 75 0.163 7.566 -3.452 1.00 0.00 C ATOM 724 CD1 ILE A 75 3.331 7.268 -2.854 1.00 0.00 C ATOM 0 H ILE A 75 1.821 8.969 -0.259 1.00 0.00 H new ATOM 0 HA ILE A 75 0.451 10.224 -2.383 1.00 0.00 H new ATOM 0 HB ILE A 75 1.100 7.392 -1.541 1.00 0.00 H new ATOM 0 HG12 ILE A 75 2.330 8.874 -3.891 1.00 0.00 H new ATOM 0 HG13 ILE A 75 2.861 9.292 -2.274 1.00 0.00 H new ATOM 0 HG21 ILE A 75 0.659 6.691 -3.871 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -0.811 7.277 -3.057 1.00 0.00 H new ATOM 0 HG23 ILE A 75 0.030 8.316 -4.232 1.00 0.00 H new ATOM 0 HD11 ILE A 75 4.312 7.538 -3.246 1.00 0.00 H new ATOM 0 HD12 ILE A 75 3.436 6.907 -1.831 1.00 0.00 H new ATOM 0 HD13 ILE A 75 2.897 6.483 -3.473 1.00 0.00 H new ATOM 736 N ALA A 76 -1.439 8.686 -0.197 1.00 0.00 N ATOM 737 CA ALA A 76 -2.797 8.506 0.278 1.00 0.00 C ATOM 738 C ALA A 76 -2.797 8.855 1.760 1.00 0.00 C ATOM 739 O ALA A 76 -1.822 8.521 2.432 1.00 0.00 O ATOM 740 CB ALA A 76 -3.202 7.046 0.057 1.00 0.00 C ATOM 0 H ALA A 76 -0.737 8.369 0.472 1.00 0.00 H new ATOM 0 HA ALA A 76 -3.507 9.140 -0.252 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -4.222 6.894 0.410 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -3.146 6.810 -1.006 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -2.526 6.393 0.610 1.00 0.00 H new ATOM 746 N LYS A 77 -3.835 9.538 2.265 1.00 0.00 N ATOM 747 CA LYS A 77 -3.967 9.909 3.667 1.00 0.00 C ATOM 748 C LYS A 77 -5.405 9.738 4.167 1.00 0.00 C ATOM 749 O LYS A 77 -6.343 9.621 3.380 1.00 0.00 O ATOM 750 CB LYS A 77 -3.448 11.340 3.896 1.00 0.00 C ATOM 751 CG LYS A 77 -1.917 11.452 3.774 1.00 0.00 C ATOM 752 CD LYS A 77 -1.235 12.154 4.964 1.00 0.00 C ATOM 753 CE LYS A 77 0.289 11.978 4.817 1.00 0.00 C ATOM 754 NZ LYS A 77 1.055 12.077 6.077 1.00 0.00 N ATOM 0 H LYS A 77 -4.618 9.851 1.692 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.351 9.229 4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -3.914 12.010 3.173 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -3.754 11.677 4.886 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -1.499 10.451 3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.676 11.995 2.860 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.496 13.212 4.981 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -1.578 11.726 5.906 1.00 0.00 H new ATOM 0 HE2 LYS A 77 0.485 11.005 4.366 1.00 0.00 H new ATOM 0 HE3 LYS A 77 0.661 12.732 4.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 1.670 11.244 6.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 1.638 12.938 6.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 0.397 12.119 6.881 1.00 0.00 H new ATOM 768 N GLY A 78 -5.563 9.704 5.496 1.00 0.00 N ATOM 769 CA GLY A 78 -6.846 9.518 6.158 1.00 0.00 C ATOM 770 C GLY A 78 -7.521 8.237 5.678 1.00 0.00 C ATOM 771 O GLY A 78 -6.841 7.238 5.432 1.00 0.00 O ATOM 0 H GLY A 78 -4.785 9.807 6.147 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -6.701 9.476 7.237 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -7.492 10.373 5.956 1.00 0.00 H new ATOM 775 N ALA A 79 -8.841 8.313 5.457 1.00 0.00 N ATOM 776 CA ALA A 79 -9.670 7.220 4.967 1.00 0.00 C ATOM 777 C ALA A 79 -9.004 6.468 3.817 1.00 0.00 C ATOM 778 O ALA A 79 -9.128 5.250 3.727 1.00 0.00 O ATOM 779 CB ALA A 79 -11.033 7.759 4.524 1.00 0.00 C ATOM 0 H ALA A 79 -9.372 9.168 5.622 1.00 0.00 H new ATOM 0 HA ALA A 79 -9.803 6.513 5.786 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -11.648 6.937 4.159 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -11.529 8.235 5.370 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -10.894 8.490 3.727 1.00 0.00 H new ATOM 785 N GLU A 80 -8.303 7.188 2.936 1.00 0.00 N ATOM 786 CA GLU A 80 -7.581 6.591 1.831 1.00 0.00 C ATOM 787 C GLU A 80 -6.535 5.600 2.360 1.00 0.00 C ATOM 788 O GLU A 80 -6.573 4.415 2.031 1.00 0.00 O ATOM 789 CB GLU A 80 -6.970 7.713 0.980 1.00 0.00 C ATOM 790 CG GLU A 80 -6.672 7.255 -0.449 1.00 0.00 C ATOM 791 CD GLU A 80 -5.973 8.319 -1.274 1.00 0.00 C ATOM 792 OE1 GLU A 80 -5.779 9.452 -0.791 1.00 0.00 O ATOM 793 OE2 GLU A 80 -5.597 7.988 -2.416 1.00 0.00 O ATOM 0 H GLU A 80 -8.226 8.204 2.978 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.252 6.017 1.192 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -7.655 8.561 0.953 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -6.049 8.062 1.448 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -6.050 6.360 -0.417 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.605 6.977 -0.939 1.00 0.00 H new ATOM 800 N ALA A 81 -5.605 6.068 3.201 1.00 0.00 N ATOM 801 CA ALA A 81 -4.545 5.226 3.722 1.00 0.00 C ATOM 802 C ALA A 81 -5.122 4.133 4.619 1.00 0.00 C ATOM 803 O ALA A 81 -4.677 2.994 4.547 1.00 0.00 O ATOM 804 CB ALA A 81 -3.530 6.081 4.474 1.00 0.00 C ATOM 0 H ALA A 81 -5.574 7.033 3.531 1.00 0.00 H new ATOM 0 HA ALA A 81 -4.035 4.737 2.892 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.736 5.444 4.864 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -3.103 6.820 3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -4.025 6.591 5.301 1.00 0.00 H new ATOM 810 N GLU A 82 -6.102 4.472 5.459 1.00 0.00 N ATOM 811 CA GLU A 82 -6.785 3.511 6.317 1.00 0.00 C ATOM 812 C GLU A 82 -7.356 2.371 5.475 1.00 0.00 C ATOM 813 O GLU A 82 -7.059 1.200 5.719 1.00 0.00 O ATOM 814 CB GLU A 82 -7.870 4.236 7.116 1.00 0.00 C ATOM 815 CG GLU A 82 -7.251 5.212 8.125 1.00 0.00 C ATOM 816 CD GLU A 82 -8.314 6.121 8.726 1.00 0.00 C ATOM 817 OE1 GLU A 82 -9.172 5.580 9.454 1.00 0.00 O ATOM 818 OE2 GLU A 82 -8.261 7.334 8.422 1.00 0.00 O ATOM 0 H GLU A 82 -6.444 5.428 5.561 1.00 0.00 H new ATOM 0 HA GLU A 82 -6.082 3.069 7.023 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -8.526 4.779 6.436 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -8.488 3.508 7.641 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -6.754 4.654 8.918 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -6.488 5.815 7.633 1.00 0.00 H new ATOM 825 N ALA A 83 -8.151 2.731 4.461 1.00 0.00 N ATOM 826 CA ALA A 83 -8.712 1.788 3.514 1.00 0.00 C ATOM 827 C ALA A 83 -7.600 0.921 2.935 1.00 0.00 C ATOM 828 O ALA A 83 -7.688 -0.302 3.041 1.00 0.00 O ATOM 829 CB ALA A 83 -9.499 2.520 2.423 1.00 0.00 C ATOM 0 H ALA A 83 -8.420 3.698 4.281 1.00 0.00 H new ATOM 0 HA ALA A 83 -9.417 1.134 4.027 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -9.912 1.794 1.723 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -10.311 3.087 2.878 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -8.835 3.201 1.890 1.00 0.00 H new ATOM 835 N VAL A 84 -6.550 1.542 2.369 1.00 0.00 N ATOM 836 CA VAL A 84 -5.407 0.793 1.862 1.00 0.00 C ATOM 837 C VAL A 84 -4.922 -0.201 2.916 1.00 0.00 C ATOM 838 O VAL A 84 -4.978 -1.397 2.690 1.00 0.00 O ATOM 839 CB VAL A 84 -4.228 1.678 1.417 1.00 0.00 C ATOM 840 CG1 VAL A 84 -3.033 0.790 1.042 1.00 0.00 C ATOM 841 CG2 VAL A 84 -4.502 2.528 0.178 1.00 0.00 C ATOM 0 H VAL A 84 -6.477 2.553 2.256 1.00 0.00 H new ATOM 0 HA VAL A 84 -5.762 0.273 0.972 1.00 0.00 H new ATOM 0 HB VAL A 84 -4.044 2.338 2.265 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -2.199 1.417 0.727 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -2.735 0.197 1.907 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -3.316 0.125 0.226 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -3.617 3.118 -0.061 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -4.743 1.878 -0.663 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -5.341 3.196 0.373 1.00 0.00 H new ATOM 851 N ALA A 85 -4.384 0.276 4.035 1.00 0.00 N ATOM 852 CA ALA A 85 -3.701 -0.559 5.010 1.00 0.00 C ATOM 853 C ALA A 85 -4.576 -1.725 5.456 1.00 0.00 C ATOM 854 O ALA A 85 -4.107 -2.861 5.477 1.00 0.00 O ATOM 855 CB ALA A 85 -3.295 0.299 6.198 1.00 0.00 C ATOM 0 H ALA A 85 -4.412 1.263 4.290 1.00 0.00 H new ATOM 0 HA ALA A 85 -2.811 -0.987 4.548 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -2.782 -0.319 6.935 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -2.628 1.093 5.862 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -4.184 0.739 6.650 1.00 0.00 H new ATOM 861 N ALA A 86 -5.844 -1.457 5.785 1.00 0.00 N ATOM 862 CA ALA A 86 -6.782 -2.502 6.174 1.00 0.00 C ATOM 863 C ALA A 86 -6.897 -3.553 5.068 1.00 0.00 C ATOM 864 O ALA A 86 -6.605 -4.729 5.277 1.00 0.00 O ATOM 865 CB ALA A 86 -8.145 -1.876 6.483 1.00 0.00 C ATOM 0 H ALA A 86 -6.241 -0.517 5.788 1.00 0.00 H new ATOM 0 HA ALA A 86 -6.416 -3.002 7.071 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -8.847 -2.658 6.774 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -8.040 -1.160 7.298 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -8.519 -1.364 5.597 1.00 0.00 H new ATOM 871 N TRP A 87 -7.297 -3.117 3.873 1.00 0.00 N ATOM 872 CA TRP A 87 -7.435 -3.981 2.710 1.00 0.00 C ATOM 873 C TRP A 87 -6.143 -4.764 2.458 1.00 0.00 C ATOM 874 O TRP A 87 -6.170 -5.954 2.180 1.00 0.00 O ATOM 875 CB TRP A 87 -7.820 -3.095 1.525 1.00 0.00 C ATOM 876 CG TRP A 87 -7.526 -3.604 0.150 1.00 0.00 C ATOM 877 CD1 TRP A 87 -8.297 -4.405 -0.614 1.00 0.00 C ATOM 878 CD2 TRP A 87 -6.357 -3.307 -0.655 1.00 0.00 C ATOM 879 NE1 TRP A 87 -7.561 -4.828 -1.707 1.00 0.00 N ATOM 880 CE2 TRP A 87 -6.344 -4.178 -1.776 1.00 0.00 C ATOM 881 CE3 TRP A 87 -5.272 -2.423 -0.515 1.00 0.00 C ATOM 882 CZ2 TRP A 87 -5.239 -4.228 -2.640 1.00 0.00 C ATOM 883 CZ3 TRP A 87 -4.241 -2.381 -1.460 1.00 0.00 C ATOM 884 CH2 TRP A 87 -4.245 -3.263 -2.547 1.00 0.00 C ATOM 0 H TRP A 87 -7.536 -2.143 3.688 1.00 0.00 H new ATOM 0 HA TRP A 87 -8.211 -4.729 2.869 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -8.890 -2.898 1.588 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -7.312 -2.138 1.644 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.322 -4.673 -0.406 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -7.877 -5.530 -2.376 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -5.234 -1.763 0.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.162 -5.015 -3.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -3.439 -1.666 -1.350 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -3.481 -3.193 -3.307 1.00 0.00 H new ATOM 895 N LEU A 88 -4.991 -4.111 2.558 1.00 0.00 N ATOM 896 CA LEU A 88 -3.708 -4.717 2.257 1.00 0.00 C ATOM 897 C LEU A 88 -3.335 -5.748 3.323 1.00 0.00 C ATOM 898 O LEU A 88 -2.884 -6.841 2.990 1.00 0.00 O ATOM 899 CB LEU A 88 -2.659 -3.631 1.981 1.00 0.00 C ATOM 900 CG LEU A 88 -1.744 -3.877 0.770 1.00 0.00 C ATOM 901 CD1 LEU A 88 -0.591 -4.761 1.155 1.00 0.00 C ATOM 902 CD2 LEU A 88 -2.326 -4.513 -0.497 1.00 0.00 C ATOM 0 H LEU A 88 -4.925 -3.137 2.853 1.00 0.00 H new ATOM 0 HA LEU A 88 -3.763 -5.292 1.333 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -3.175 -2.682 1.836 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -2.035 -3.522 2.868 1.00 0.00 H new ATOM 0 HG LEU A 88 -1.491 -2.850 0.506 1.00 0.00 H new ATOM 0 HD11 LEU A 88 0.047 -4.925 0.287 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -0.013 -4.281 1.945 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -0.970 -5.718 1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -1.542 -4.612 -1.248 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -2.727 -5.498 -0.258 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -3.124 -3.882 -0.887 1.00 0.00 H new ATOM 914 N ALA A 89 -3.616 -5.459 4.596 1.00 0.00 N ATOM 915 CA ALA A 89 -3.576 -6.463 5.651 1.00 0.00 C ATOM 916 C ALA A 89 -4.491 -7.643 5.319 1.00 0.00 C ATOM 917 O ALA A 89 -4.121 -8.791 5.545 1.00 0.00 O ATOM 918 CB ALA A 89 -3.911 -5.845 7.008 1.00 0.00 C ATOM 0 H ALA A 89 -3.876 -4.527 4.919 1.00 0.00 H new ATOM 0 HA ALA A 89 -2.559 -6.851 5.715 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -3.874 -6.616 7.778 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -3.187 -5.064 7.241 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -4.911 -5.413 6.974 1.00 0.00 H new ATOM 924 N GLU A 90 -5.670 -7.377 4.751 1.00 0.00 N ATOM 925 CA GLU A 90 -6.633 -8.407 4.362 1.00 0.00 C ATOM 926 C GLU A 90 -6.212 -9.169 3.089 1.00 0.00 C ATOM 927 O GLU A 90 -6.728 -10.251 2.817 1.00 0.00 O ATOM 928 CB GLU A 90 -8.044 -7.776 4.295 1.00 0.00 C ATOM 929 CG GLU A 90 -8.724 -7.758 2.912 1.00 0.00 C ATOM 930 CD GLU A 90 -9.953 -6.856 2.874 1.00 0.00 C ATOM 931 OE1 GLU A 90 -10.523 -6.614 3.960 1.00 0.00 O ATOM 932 OE2 GLU A 90 -10.295 -6.416 1.755 1.00 0.00 O ATOM 0 H GLU A 90 -5.985 -6.429 4.546 1.00 0.00 H new ATOM 0 HA GLU A 90 -6.657 -9.187 5.123 1.00 0.00 H new ATOM 0 HB2 GLU A 90 -8.692 -8.314 4.987 1.00 0.00 H new ATOM 0 HB3 GLU A 90 -7.976 -6.750 4.655 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -8.007 -7.421 2.163 1.00 0.00 H new ATOM 0 HG3 GLU A 90 -9.014 -8.773 2.641 1.00 0.00 H new ATOM 939 N LYS A 91 -5.262 -8.634 2.313 1.00 0.00 N ATOM 940 CA LYS A 91 -4.954 -9.068 0.949 1.00 0.00 C ATOM 941 C LYS A 91 -4.161 -10.388 0.943 1.00 0.00 C ATOM 942 O LYS A 91 -4.071 -11.089 -0.060 1.00 0.00 O ATOM 943 CB LYS A 91 -4.188 -7.893 0.312 1.00 0.00 C ATOM 944 CG LYS A 91 -4.089 -7.820 -1.211 1.00 0.00 C ATOM 945 CD LYS A 91 -2.991 -8.758 -1.710 1.00 0.00 C ATOM 946 CE LYS A 91 -3.555 -9.880 -2.570 1.00 0.00 C ATOM 947 NZ LYS A 91 -3.678 -9.459 -3.982 1.00 0.00 N ATOM 0 H LYS A 91 -4.670 -7.865 2.628 1.00 0.00 H new ATOM 0 HA LYS A 91 -5.852 -9.294 0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -4.653 -6.970 0.657 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -3.173 -7.907 0.709 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -5.044 -8.094 -1.659 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -3.873 -6.797 -1.521 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -2.261 -8.189 -2.287 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -2.462 -9.184 -0.858 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -2.907 -10.754 -2.503 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -4.532 -10.178 -2.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -4.081 -10.237 -4.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -4.302 -8.629 -4.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -2.738 -9.214 -4.354 1.00 0.00 H new ATOM 961 N LYS A 92 -3.539 -10.690 2.074 1.00 0.00 N ATOM 962 CA LYS A 92 -2.384 -11.552 2.203 1.00 0.00 C ATOM 963 C LYS A 92 -2.654 -13.051 2.025 1.00 0.00 C ATOM 964 O LYS A 92 -3.692 -13.545 2.519 1.00 0.00 O ATOM 965 CB LYS A 92 -1.769 -11.220 3.546 1.00 0.00 C ATOM 966 CG LYS A 92 -2.688 -11.308 4.783 1.00 0.00 C ATOM 967 CD LYS A 92 -2.930 -12.722 5.323 1.00 0.00 C ATOM 968 CE LYS A 92 -4.444 -12.948 5.477 1.00 0.00 C ATOM 969 NZ LYS A 92 -4.756 -14.336 5.853 1.00 0.00 N ATOM 970 OXT LYS A 92 -1.762 -13.698 1.426 1.00 0.00 O ATOM 0 H LYS A 92 -3.847 -10.317 2.972 1.00 0.00 H new ATOM 0 HA LYS A 92 -1.698 -11.356 1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -0.923 -11.889 3.705 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -1.369 -10.207 3.493 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -2.256 -10.702 5.579 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -3.651 -10.864 4.531 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.506 -13.462 4.644 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.431 -12.848 6.284 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.837 -12.270 6.234 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -4.945 -12.704 4.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.786 -14.447 5.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.404 -14.982 5.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -4.300 -14.561 6.760 1.00 0.00 H new TER 984 LYS A 92 HETATM 985 FE HEC A 93 5.301 1.889 -1.983 1.00 0.00 FE HETATM 986 CHA HEC A 93 7.810 0.417 -0.193 1.00 0.00 C HETATM 987 CHB HEC A 93 2.945 0.492 0.114 1.00 0.00 C HETATM 988 CHC HEC A 93 2.947 3.756 -3.566 1.00 0.00 C HETATM 989 CHD HEC A 93 7.709 3.007 -4.288 1.00 0.00 C HETATM 990 NA HEC A 93 5.366 0.723 -0.300 1.00 0.00 N HETATM 991 C1A HEC A 93 6.504 0.255 0.239 1.00 0.00 C HETATM 992 C2A HEC A 93 6.161 -0.555 1.373 1.00 0.00 C HETATM 993 C3A HEC A 93 4.788 -0.581 1.468 1.00 0.00 C HETATM 994 C4A HEC A 93 4.286 0.245 0.392 1.00 0.00 C HETATM 995 CMA HEC A 93 3.965 -1.326 2.489 1.00 0.00 C HETATM 996 CAA HEC A 93 7.195 -1.253 2.213 1.00 0.00 C HETATM 997 CBA HEC A 93 7.891 -2.376 1.462 1.00 0.00 C HETATM 998 CGA HEC A 93 9.279 -2.578 2.051 1.00 0.00 C HETATM 999 O1A HEC A 93 10.088 -1.635 1.911 1.00 0.00 O HETATM 1000 O2A HEC A 93 9.475 -3.632 2.691 1.00 0.00 O HETATM 1001 NB HEC A 93 3.331 2.064 -1.785 1.00 0.00 N HETATM 1002 C1B HEC A 93 2.563 1.376 -0.888 1.00 0.00 C HETATM 1003 C2B HEC A 93 1.194 1.692 -1.169 1.00 0.00 C HETATM 1004 C3B HEC A 93 1.195 2.716 -2.093 1.00 0.00 C HETATM 1005 C4B HEC A 93 2.556 2.897 -2.532 1.00 0.00 C HETATM 1006 CMB HEC A 93 0.032 0.870 -0.667 1.00 0.00 C HETATM 1007 CAB HEC A 93 -0.014 3.326 -2.745 1.00 0.00 C HETATM 1008 CBB HEC A 93 -0.985 4.012 -1.776 1.00 0.00 C HETATM 1009 NC HEC A 93 5.337 3.203 -3.607 1.00 0.00 N HETATM 1010 C1C HEC A 93 4.243 3.849 -4.056 1.00 0.00 C HETATM 1011 C2C HEC A 93 4.621 4.620 -5.215 1.00 0.00 C HETATM 1012 C3C HEC A 93 5.969 4.413 -5.425 1.00 0.00 C HETATM 1013 C4C HEC A 93 6.412 3.492 -4.403 1.00 0.00 C HETATM 1014 CMC HEC A 93 3.658 5.349 -6.123 1.00 0.00 C HETATM 1015 CAC HEC A 93 6.806 4.959 -6.569 1.00 0.00 C HETATM 1016 CBC HEC A 93 6.972 6.482 -6.565 1.00 0.00 C HETATM 1017 ND HEC A 93 7.394 1.739 -2.197 1.00 0.00 N HETATM 1018 C1D HEC A 93 8.129 2.213 -3.232 1.00 0.00 C HETATM 1019 C2D HEC A 93 9.487 1.756 -3.053 1.00 0.00 C HETATM 1020 C3D HEC A 93 9.548 1.142 -1.817 1.00 0.00 C HETATM 1021 C4D HEC A 93 8.188 1.077 -1.338 1.00 0.00 C HETATM 1022 CMD HEC A 93 10.561 1.859 -4.106 1.00 0.00 C HETATM 1023 CAD HEC A 93 10.741 0.545 -1.078 1.00 0.00 C HETATM 1024 CBD HEC A 93 12.012 1.394 -0.934 1.00 0.00 C HETATM 1025 CGD HEC A 93 12.902 1.451 -2.158 1.00 0.00 C HETATM 1026 O1D HEC A 93 13.301 2.587 -2.493 1.00 0.00 O HETATM 1027 O2D HEC A 93 13.179 0.369 -2.717 1.00 0.00 O HETATM 0 HMD3 HEC A 93 10.256 1.303 -4.992 1.00 0.00 H new HETATM 0 HMD2 HEC A 93 10.713 2.906 -4.369 1.00 0.00 H new HETATM 0 HMD1 HEC A 93 11.491 1.443 -3.719 1.00 0.00 H new HETATM 0 HMC3 HEC A 93 2.960 4.635 -6.561 1.00 0.00 H new HETATM 0 HMC2 HEC A 93 3.105 6.090 -5.546 1.00 0.00 H new HETATM 0 HMC1 HEC A 93 4.214 5.848 -6.917 1.00 0.00 H new HETATM 0 HMB3 HEC A 93 0.115 -0.148 -1.048 1.00 0.00 H new HETATM 0 HMB2 HEC A 93 0.043 0.851 0.423 1.00 0.00 H new HETATM 0 HMB1 HEC A 93 -0.903 1.312 -1.013 1.00 0.00 H new HETATM 0 HMA3 HEC A 93 4.173 -2.393 2.415 1.00 0.00 H new HETATM 0 HMA2 HEC A 93 4.220 -0.975 3.489 1.00 0.00 H new HETATM 0 HMA1 HEC A 93 2.906 -1.149 2.302 1.00 0.00 H new HETATM 0 HBD2 HEC A 93 11.720 2.411 -0.671 1.00 0.00 H new HETATM 0 HBD1 HEC A 93 12.596 1.004 -0.100 1.00 0.00 H new HETATM 0 HBC3 HEC A 93 5.993 6.955 -6.636 1.00 0.00 H new HETATM 0 HBC2 HEC A 93 7.459 6.793 -5.641 1.00 0.00 H new HETATM 0 HBC1 HEC A 93 7.583 6.784 -7.416 1.00 0.00 H new HETATM 0 HBB3 HEC A 93 -1.351 3.284 -1.051 1.00 0.00 H new HETATM 0 HBB2 HEC A 93 -0.469 4.817 -1.253 1.00 0.00 H new HETATM 0 HBB1 HEC A 93 -1.826 4.423 -2.334 1.00 0.00 H new HETATM 0 HBA2 HEC A 93 7.312 -3.296 1.539 1.00 0.00 H new HETATM 0 HBA1 HEC A 93 7.963 -2.132 0.402 1.00 0.00 H new HETATM 0 HAD2 HEC A 93 10.408 0.273 -0.076 1.00 0.00 H new HETATM 0 HAD1 HEC A 93 11.016 -0.380 -1.585 1.00 0.00 H new HETATM 0 HAA2 HEC A 93 7.938 -0.528 2.547 1.00 0.00 H new HETATM 0 HAA1 HEC A 93 6.720 -1.657 3.107 1.00 0.00 H new HETATM 0 HHD HEC A 93 8.430 3.263 -5.064 1.00 0.00 H new HETATM 0 HHC HEC A 93 2.185 4.393 -4.015 1.00 0.00 H new HETATM 0 HHB HEC A 93 2.177 -0.019 0.695 1.00 0.00 H new HETATM 0 HHA HEC A 93 8.600 -0.013 0.423 1.00 0.00 H new HETATM 0 H2D HEC A 93 13.562 0.546 -3.601 1.00 0.00 H new HETATM 0 H2A HEC A 93 10.433 -3.731 2.873 1.00 0.00 H new