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= 1.32 K(o=2.2,f=-5.2!) USER MOD Set 1.2: A 93 HEC O2A : rot -140:sc= 0.88 USER MOD Single : A 29 GLN : amide:sc= 0.242 X(o=0.24,f=-0.0034) USER MOD Single : A 30 GLN : amide:sc= -0.012 X(o=-0.012,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.12 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -157:sc= 1.15 (180deg=1.1) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 55 TYR OH : rot 172:sc= 1.22 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0.948 K(o=0.95,f=0) USER MOD Single : A 71 MET CE :methyl 175:sc= -0.0065 (180deg=-0.0768) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ -110:sc= -0.209 (180deg=-2.6!) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HEC O2D : rot 179:sc= 0.981 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 22 -13.211 4.639 1.300 1.00 0.00 N ATOM 2 CA VAL A 22 -12.553 5.004 0.055 1.00 0.00 C ATOM 3 C VAL A 22 -11.992 3.696 -0.455 1.00 0.00 C ATOM 4 O VAL A 22 -11.474 2.907 0.331 1.00 0.00 O ATOM 5 CB VAL A 22 -11.465 6.078 0.200 1.00 0.00 C ATOM 6 CG1 VAL A 22 -11.000 6.512 -1.198 1.00 0.00 C ATOM 7 CG2 VAL A 22 -11.982 7.311 0.950 1.00 0.00 C ATOM 0 HA VAL A 22 -13.257 5.472 -0.633 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.642 5.649 0.771 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.227 7.275 -1.104 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.597 5.651 -1.731 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.846 6.919 -1.753 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.183 8.048 1.032 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -12.820 7.744 0.404 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -12.310 7.019 1.947 1.00 0.00 H new ATOM 19 N ASP A 23 -12.224 3.448 -1.724 1.00 0.00 N ATOM 20 CA ASP A 23 -12.171 2.148 -2.347 1.00 0.00 C ATOM 21 C ASP A 23 -10.710 1.717 -2.410 1.00 0.00 C ATOM 22 O ASP A 23 -9.947 2.118 -3.287 1.00 0.00 O ATOM 23 CB ASP A 23 -12.800 2.290 -3.741 1.00 0.00 C ATOM 24 CG ASP A 23 -14.246 2.784 -3.704 1.00 0.00 C ATOM 25 OD1 ASP A 23 -14.503 3.721 -2.908 1.00 0.00 O ATOM 26 OD2 ASP A 23 -15.055 2.235 -4.478 1.00 0.00 O ATOM 0 H ASP A 23 -12.467 4.188 -2.383 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.720 1.386 -1.793 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.202 2.983 -4.333 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.766 1.325 -4.248 1.00 0.00 H new ATOM 31 N ALA A 24 -10.331 0.904 -1.426 1.00 0.00 N ATOM 32 CA ALA A 24 -8.950 0.591 -1.120 1.00 0.00 C ATOM 33 C ALA A 24 -8.202 0.074 -2.339 1.00 0.00 C ATOM 34 O ALA A 24 -7.124 0.560 -2.682 1.00 0.00 O ATOM 35 CB ALA A 24 -8.916 -0.455 -0.020 1.00 0.00 C ATOM 0 H ALA A 24 -10.996 0.437 -0.809 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.456 1.507 -0.795 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.881 -0.698 0.219 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.411 -0.064 0.869 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.432 -1.354 -0.357 1.00 0.00 H new ATOM 41 N GLU A 25 -8.785 -0.928 -2.997 1.00 0.00 N ATOM 42 CA GLU A 25 -8.155 -1.468 -4.176 1.00 0.00 C ATOM 43 C GLU A 25 -8.060 -0.380 -5.239 1.00 0.00 C ATOM 44 O GLU A 25 -7.007 -0.250 -5.836 1.00 0.00 O ATOM 45 CB GLU A 25 -8.821 -2.763 -4.646 1.00 0.00 C ATOM 46 CG GLU A 25 -9.942 -2.542 -5.658 1.00 0.00 C ATOM 47 CD GLU A 25 -10.655 -3.843 -6.004 1.00 0.00 C ATOM 48 OE1 GLU A 25 -10.129 -4.908 -5.613 1.00 0.00 O ATOM 49 OE2 GLU A 25 -11.722 -3.741 -6.644 1.00 0.00 O ATOM 0 H GLU A 25 -9.669 -1.365 -2.734 1.00 0.00 H new ATOM 0 HA GLU A 25 -7.135 -1.773 -3.941 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.065 -3.410 -5.090 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -9.223 -3.290 -3.781 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.661 -1.829 -5.254 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.531 -2.100 -6.566 1.00 0.00 H new ATOM 56 N ALA A 26 -9.107 0.426 -5.451 1.00 0.00 N ATOM 57 CA ALA A 26 -9.115 1.463 -6.479 1.00 0.00 C ATOM 58 C ALA A 26 -7.970 2.451 -6.268 1.00 0.00 C ATOM 59 O ALA A 26 -7.259 2.769 -7.217 1.00 0.00 O ATOM 60 CB ALA A 26 -10.453 2.199 -6.515 1.00 0.00 C ATOM 0 H ALA A 26 -9.971 0.374 -4.912 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.973 0.971 -7.441 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.426 2.964 -7.291 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.252 1.490 -6.732 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.636 2.668 -5.548 1.00 0.00 H new ATOM 66 N VAL A 27 -7.783 2.910 -5.023 1.00 0.00 N ATOM 67 CA VAL A 27 -6.591 3.649 -4.615 1.00 0.00 C ATOM 68 C VAL A 27 -5.390 2.883 -5.142 1.00 0.00 C ATOM 69 O VAL A 27 -4.701 3.403 -6.015 1.00 0.00 O ATOM 70 CB VAL A 27 -6.569 3.861 -3.083 1.00 0.00 C ATOM 71 CG1 VAL A 27 -5.301 4.569 -2.585 1.00 0.00 C ATOM 72 CG2 VAL A 27 -7.767 4.694 -2.609 1.00 0.00 C ATOM 0 H VAL A 27 -8.459 2.776 -4.271 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.578 4.655 -5.035 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.605 2.854 -2.668 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.351 4.686 -1.502 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.426 3.974 -2.846 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.225 5.551 -3.053 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.717 4.821 -1.528 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.744 5.671 -3.091 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.693 4.182 -2.871 1.00 0.00 H new ATOM 82 N VAL A 28 -5.119 1.657 -4.690 1.00 0.00 N ATOM 83 CA VAL A 28 -3.826 1.092 -5.011 1.00 0.00 C ATOM 84 C VAL A 28 -3.647 0.874 -6.511 1.00 0.00 C ATOM 85 O VAL A 28 -2.615 1.268 -7.062 1.00 0.00 O ATOM 86 CB VAL A 28 -3.646 -0.139 -4.137 1.00 0.00 C ATOM 87 CG1 VAL A 28 -2.388 -0.954 -4.460 1.00 0.00 C ATOM 88 CG2 VAL A 28 -3.697 0.332 -2.666 1.00 0.00 C ATOM 0 H VAL A 28 -5.742 1.072 -4.133 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.016 1.784 -4.782 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.454 -0.843 -4.338 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.331 -1.815 -3.794 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.432 -1.297 -5.494 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.505 -0.330 -4.322 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.571 -0.525 -2.005 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.897 1.050 -2.486 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.659 0.804 -2.468 1.00 0.00 H new ATOM 98 N GLN A 29 -4.693 0.348 -7.146 1.00 0.00 N ATOM 99 CA GLN A 29 -4.914 0.162 -8.573 1.00 0.00 C ATOM 100 C GLN A 29 -4.795 1.470 -9.375 1.00 0.00 C ATOM 101 O GLN A 29 -4.876 1.430 -10.599 1.00 0.00 O ATOM 102 CB GLN A 29 -6.287 -0.521 -8.767 1.00 0.00 C ATOM 103 CG GLN A 29 -6.307 -1.982 -8.286 1.00 0.00 C ATOM 104 CD GLN A 29 -5.555 -2.913 -9.236 1.00 0.00 C ATOM 105 OE1 GLN A 29 -5.918 -3.041 -10.401 1.00 0.00 O ATOM 106 NE2 GLN A 29 -4.497 -3.562 -8.755 1.00 0.00 N ATOM 0 H GLN A 29 -5.491 0.006 -6.611 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.127 -0.478 -8.971 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.047 0.044 -8.227 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.556 -0.488 -9.823 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.861 -2.042 -7.293 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.340 -2.318 -8.193 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.220 -3.435 -7.782 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.963 -4.186 -9.360 1.00 0.00 H new ATOM 115 N GLN A 30 -4.560 2.617 -8.726 1.00 0.00 N ATOM 116 CA GLN A 30 -4.232 3.875 -9.386 1.00 0.00 C ATOM 117 C GLN A 30 -3.125 4.670 -8.675 1.00 0.00 C ATOM 118 O GLN A 30 -2.834 5.794 -9.082 1.00 0.00 O ATOM 119 CB GLN A 30 -5.519 4.696 -9.574 1.00 0.00 C ATOM 120 CG GLN A 30 -5.707 5.010 -11.066 1.00 0.00 C ATOM 121 CD GLN A 30 -7.109 5.507 -11.400 1.00 0.00 C ATOM 122 OE1 GLN A 30 -7.710 5.074 -12.377 1.00 0.00 O ATOM 123 NE2 GLN A 30 -7.650 6.423 -10.603 1.00 0.00 N ATOM 0 H GLN A 30 -4.594 2.692 -7.709 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.811 3.643 -10.364 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.377 4.140 -9.197 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.461 5.621 -9.000 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.979 5.764 -11.367 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.497 4.113 -11.649 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.130 6.768 -9.796 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.585 6.781 -10.798 1.00 0.00 H new ATOM 132 N LYS A 31 -2.546 4.139 -7.593 1.00 0.00 N ATOM 133 CA LYS A 31 -1.659 4.872 -6.696 1.00 0.00 C ATOM 134 C LYS A 31 -0.365 4.097 -6.472 1.00 0.00 C ATOM 135 O LYS A 31 0.722 4.644 -6.648 1.00 0.00 O ATOM 136 CB LYS A 31 -2.395 5.139 -5.370 1.00 0.00 C ATOM 137 CG LYS A 31 -3.507 6.185 -5.515 1.00 0.00 C ATOM 138 CD LYS A 31 -2.916 7.600 -5.518 1.00 0.00 C ATOM 139 CE LYS A 31 -4.022 8.654 -5.478 1.00 0.00 C ATOM 140 NZ LYS A 31 -3.530 9.980 -5.894 1.00 0.00 N ATOM 0 H LYS A 31 -2.686 3.168 -7.314 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.388 5.828 -7.145 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.824 4.207 -5.002 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.678 5.477 -4.622 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.058 6.013 -6.439 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.219 6.084 -4.696 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.258 7.725 -4.658 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.306 7.741 -6.410 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.839 8.348 -6.131 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.428 8.717 -4.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.309 10.668 -5.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.767 10.283 -5.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.166 9.926 -6.867 1.00 0.00 H new ATOM 154 N CYS A 32 -0.472 2.832 -6.067 1.00 0.00 N ATOM 155 CA CYS A 32 0.671 2.038 -5.642 1.00 0.00 C ATOM 156 C CYS A 32 1.179 1.204 -6.807 1.00 0.00 C ATOM 157 O CYS A 32 2.391 1.099 -7.015 1.00 0.00 O ATOM 158 CB CYS A 32 0.298 1.138 -4.467 1.00 0.00 C ATOM 159 SG CYS A 32 -0.964 1.878 -3.388 1.00 0.00 S ATOM 0 H CYS A 32 -1.359 2.331 -6.026 1.00 0.00 H new ATOM 0 HA CYS A 32 1.462 2.712 -5.314 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.069 0.185 -4.847 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.192 0.925 -3.880 1.00 0.00 H new ATOM 164 N ILE A 33 0.251 0.648 -7.598 1.00 0.00 N ATOM 165 CA ILE A 33 0.612 -0.126 -8.778 1.00 0.00 C ATOM 166 C ILE A 33 1.561 0.662 -9.683 1.00 0.00 C ATOM 167 O ILE A 33 2.384 0.075 -10.379 1.00 0.00 O ATOM 168 CB ILE A 33 -0.622 -0.609 -9.556 1.00 0.00 C ATOM 169 CG1 ILE A 33 -1.449 0.520 -10.198 1.00 0.00 C ATOM 170 CG2 ILE A 33 -1.495 -1.534 -8.697 1.00 0.00 C ATOM 171 CD1 ILE A 33 -2.257 0.005 -11.393 1.00 0.00 C ATOM 0 H ILE A 33 -0.753 0.724 -7.436 1.00 0.00 H new ATOM 0 HA ILE A 33 1.135 -1.016 -8.428 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.230 -1.184 -10.395 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.124 0.947 -9.456 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.785 1.321 -10.523 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.360 -1.859 -9.276 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.914 -2.405 -8.394 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.832 -0.996 -7.811 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.830 0.825 -11.825 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.578 -0.399 -12.144 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.938 -0.779 -11.061 1.00 0.00 H new ATOM 183 N SER A 34 1.462 1.996 -9.635 1.00 0.00 N ATOM 184 CA SER A 34 2.325 2.923 -10.343 1.00 0.00 C ATOM 185 C SER A 34 3.813 2.577 -10.190 1.00 0.00 C ATOM 186 O SER A 34 4.584 2.904 -11.090 1.00 0.00 O ATOM 187 CB SER A 34 2.043 4.352 -9.861 1.00 0.00 C ATOM 188 OG SER A 34 2.634 5.292 -10.738 1.00 0.00 O ATOM 0 H SER A 34 0.749 2.468 -9.079 1.00 0.00 H new ATOM 0 HA SER A 34 2.100 2.844 -11.407 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.967 4.520 -9.809 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.436 4.487 -8.853 1.00 0.00 H new ATOM 0 HG SER A 34 2.445 6.200 -10.420 1.00 0.00 H new ATOM 194 N CYS A 35 4.220 1.975 -9.062 1.00 0.00 N ATOM 195 CA CYS A 35 5.602 1.553 -8.827 1.00 0.00 C ATOM 196 C CYS A 35 5.674 0.073 -8.440 1.00 0.00 C ATOM 197 O CYS A 35 6.598 -0.631 -8.843 1.00 0.00 O ATOM 198 CB CYS A 35 6.270 2.435 -7.765 1.00 0.00 C ATOM 199 SG CYS A 35 5.839 4.186 -8.006 1.00 0.00 S ATOM 0 H CYS A 35 3.593 1.768 -8.285 1.00 0.00 H new ATOM 0 HA CYS A 35 6.151 1.676 -9.761 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.958 2.113 -6.771 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.352 2.313 -7.814 1.00 0.00 H new ATOM 204 N HIS A 36 4.704 -0.411 -7.663 1.00 0.00 N ATOM 205 CA HIS A 36 4.657 -1.798 -7.223 1.00 0.00 C ATOM 206 C HIS A 36 4.133 -2.747 -8.316 1.00 0.00 C ATOM 207 O HIS A 36 4.249 -3.964 -8.167 1.00 0.00 O ATOM 208 CB HIS A 36 3.844 -1.872 -5.927 1.00 0.00 C ATOM 209 CG HIS A 36 4.529 -1.194 -4.762 1.00 0.00 C ATOM 210 ND1 HIS A 36 5.518 -1.762 -3.987 1.00 0.00 N ATOM 211 CD2 HIS A 36 4.269 0.060 -4.259 1.00 0.00 C ATOM 212 CE1 HIS A 36 5.826 -0.868 -3.034 1.00 0.00 C ATOM 213 NE2 HIS A 36 5.106 0.261 -3.153 1.00 0.00 N ATOM 0 H HIS A 36 3.927 0.155 -7.322 1.00 0.00 H new ATOM 0 HA HIS A 36 5.670 -2.146 -7.022 1.00 0.00 H new ATOM 0 HB2 HIS A 36 2.870 -1.410 -6.088 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.663 -2.917 -5.677 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.935 -2.684 -4.113 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.548 0.764 -4.647 1.00 0.00 H new ATOM 0 HE1 HIS A 36 6.564 -1.036 -2.264 1.00 0.00 H new ATOM 221 N GLY A 37 3.591 -2.217 -9.418 1.00 0.00 N ATOM 222 CA GLY A 37 3.065 -3.001 -10.529 1.00 0.00 C ATOM 223 C GLY A 37 1.609 -3.393 -10.280 1.00 0.00 C ATOM 224 O GLY A 37 1.190 -3.499 -9.131 1.00 0.00 O ATOM 0 H GLY A 37 3.506 -1.211 -9.560 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.138 -2.426 -11.452 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.669 -3.898 -10.664 1.00 0.00 H new ATOM 228 N GLY A 38 0.835 -3.606 -11.352 1.00 0.00 N ATOM 229 CA GLY A 38 -0.594 -3.936 -11.317 1.00 0.00 C ATOM 230 C GLY A 38 -0.961 -4.963 -10.244 1.00 0.00 C ATOM 231 O GLY A 38 -1.922 -4.777 -9.497 1.00 0.00 O ATOM 0 H GLY A 38 1.201 -3.551 -12.302 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -1.165 -3.023 -11.144 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.893 -4.320 -12.292 1.00 0.00 H new ATOM 235 N ASP A 39 -0.181 -6.047 -10.193 1.00 0.00 N ATOM 236 CA ASP A 39 -0.394 -7.185 -9.307 1.00 0.00 C ATOM 237 C ASP A 39 0.223 -6.963 -7.917 1.00 0.00 C ATOM 238 O ASP A 39 -0.018 -7.754 -7.004 1.00 0.00 O ATOM 239 CB ASP A 39 0.207 -8.429 -9.972 1.00 0.00 C ATOM 240 CG ASP A 39 -0.395 -8.693 -11.346 1.00 0.00 C ATOM 241 OD1 ASP A 39 -1.611 -8.972 -11.389 1.00 0.00 O ATOM 242 OD2 ASP A 39 0.371 -8.574 -12.326 1.00 0.00 O ATOM 0 H ASP A 39 0.641 -6.156 -10.788 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.465 -7.315 -9.151 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.285 -8.303 -10.068 1.00 0.00 H new ATOM 0 HB3 ASP A 39 0.043 -9.296 -9.332 1.00 0.00 H new ATOM 247 N LEU A 40 1.029 -5.906 -7.761 1.00 0.00 N ATOM 248 CA LEU A 40 1.751 -5.524 -6.546 1.00 0.00 C ATOM 249 C LEU A 40 2.890 -6.497 -6.235 1.00 0.00 C ATOM 250 O LEU A 40 3.373 -6.566 -5.101 1.00 0.00 O ATOM 251 CB LEU A 40 0.791 -5.274 -5.378 1.00 0.00 C ATOM 252 CG LEU A 40 -0.230 -4.194 -5.781 1.00 0.00 C ATOM 253 CD1 LEU A 40 -1.656 -4.617 -5.426 1.00 0.00 C ATOM 254 CD2 LEU A 40 0.131 -2.855 -5.142 1.00 0.00 C ATOM 0 H LEU A 40 1.204 -5.256 -8.528 1.00 0.00 H new ATOM 0 HA LEU A 40 2.241 -4.566 -6.723 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.276 -6.197 -5.112 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.347 -4.954 -4.497 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.191 -4.074 -6.864 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.353 -3.833 -5.723 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.903 -5.540 -5.951 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.730 -4.780 -4.351 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.600 -2.102 -5.437 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.129 -2.957 -4.057 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.122 -2.548 -5.476 1.00 0.00 H new ATOM 266 N THR A 41 3.347 -7.188 -7.283 1.00 0.00 N ATOM 267 CA THR A 41 4.445 -8.134 -7.311 1.00 0.00 C ATOM 268 C THR A 41 5.805 -7.431 -7.285 1.00 0.00 C ATOM 269 O THR A 41 6.826 -8.103 -7.174 1.00 0.00 O ATOM 270 CB THR A 41 4.286 -8.941 -8.607 1.00 0.00 C ATOM 271 OG1 THR A 41 3.957 -8.048 -9.658 1.00 0.00 O ATOM 272 CG2 THR A 41 3.148 -9.957 -8.474 1.00 0.00 C ATOM 0 H THR A 41 2.918 -7.086 -8.203 1.00 0.00 H new ATOM 0 HA THR A 41 4.415 -8.774 -6.429 1.00 0.00 H new ATOM 0 HB THR A 41 5.219 -9.467 -8.810 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.854 -8.550 -10.493 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.051 -10.519 -9.403 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.367 -10.643 -7.656 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.215 -9.433 -8.268 1.00 0.00 H new ATOM 280 N GLY A 42 5.831 -6.098 -7.393 1.00 0.00 N ATOM 281 CA GLY A 42 7.044 -5.310 -7.299 1.00 0.00 C ATOM 282 C GLY A 42 7.636 -5.080 -8.685 1.00 0.00 C ATOM 283 O GLY A 42 8.084 -6.029 -9.324 1.00 0.00 O ATOM 0 H GLY A 42 4.993 -5.538 -7.550 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.828 -4.352 -6.825 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.770 -5.822 -6.667 1.00 0.00 H new ATOM 287 N ALA A 43 7.626 -3.829 -9.162 1.00 0.00 N ATOM 288 CA ALA A 43 8.249 -3.444 -10.424 1.00 0.00 C ATOM 289 C ALA A 43 9.432 -2.512 -10.146 1.00 0.00 C ATOM 290 O ALA A 43 10.584 -2.920 -10.264 1.00 0.00 O ATOM 291 CB ALA A 43 7.201 -2.824 -11.355 1.00 0.00 C ATOM 0 H ALA A 43 7.180 -3.052 -8.674 1.00 0.00 H new ATOM 0 HA ALA A 43 8.645 -4.320 -10.938 1.00 0.00 H new ATOM 0 HB1 ALA A 43 7.673 -2.539 -12.295 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.413 -3.551 -11.550 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.771 -1.941 -10.882 1.00 0.00 H new ATOM 297 N SER A 44 9.147 -1.268 -9.753 1.00 0.00 N ATOM 298 CA SER A 44 10.143 -0.274 -9.352 1.00 0.00 C ATOM 299 C SER A 44 10.344 -0.289 -7.828 1.00 0.00 C ATOM 300 O SER A 44 11.051 0.548 -7.274 1.00 0.00 O ATOM 301 CB SER A 44 9.693 1.111 -9.840 1.00 0.00 C ATOM 302 OG SER A 44 10.808 1.951 -10.070 1.00 0.00 O ATOM 0 H SER A 44 8.191 -0.916 -9.704 1.00 0.00 H new ATOM 0 HA SER A 44 11.103 -0.516 -9.807 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.115 1.008 -10.758 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.036 1.566 -9.099 1.00 0.00 H new ATOM 0 HG SER A 44 10.499 2.827 -10.382 1.00 0.00 H new ATOM 308 N ALA A 45 9.647 -1.192 -7.138 1.00 0.00 N ATOM 309 CA ALA A 45 9.553 -1.292 -5.696 1.00 0.00 C ATOM 310 C ALA A 45 9.454 -2.784 -5.382 1.00 0.00 C ATOM 311 O ALA A 45 9.132 -3.550 -6.294 1.00 0.00 O ATOM 312 CB ALA A 45 8.286 -0.545 -5.279 1.00 0.00 C ATOM 0 H ALA A 45 9.102 -1.915 -7.608 1.00 0.00 H new ATOM 0 HA ALA A 45 10.403 -0.862 -5.166 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.174 -0.594 -4.196 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.360 0.497 -5.589 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.420 -1.005 -5.754 1.00 0.00 H new ATOM 318 N PRO A 46 9.713 -3.227 -4.143 1.00 0.00 N ATOM 319 CA PRO A 46 9.521 -4.614 -3.771 1.00 0.00 C ATOM 320 C PRO A 46 8.044 -5.003 -3.883 1.00 0.00 C ATOM 321 O PRO A 46 7.152 -4.148 -3.958 1.00 0.00 O ATOM 322 CB PRO A 46 10.045 -4.739 -2.335 1.00 0.00 C ATOM 323 CG PRO A 46 9.891 -3.325 -1.781 1.00 0.00 C ATOM 324 CD PRO A 46 10.157 -2.446 -3.003 1.00 0.00 C ATOM 0 HA PRO A 46 10.057 -5.294 -4.434 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.469 -5.462 -1.758 1.00 0.00 H new ATOM 0 HB3 PRO A 46 11.084 -5.069 -2.313 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.894 -3.158 -1.373 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.601 -3.126 -0.979 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.612 -1.504 -2.936 1.00 0.00 H new ATOM 0 HD3 PRO A 46 11.215 -2.197 -3.085 1.00 0.00 H new ATOM 332 N ALA A 47 7.806 -6.316 -3.892 1.00 0.00 N ATOM 333 CA ALA A 47 6.473 -6.887 -3.877 1.00 0.00 C ATOM 334 C ALA A 47 5.801 -6.493 -2.569 1.00 0.00 C ATOM 335 O ALA A 47 6.340 -6.794 -1.504 1.00 0.00 O ATOM 336 CB ALA A 47 6.563 -8.412 -3.996 1.00 0.00 C ATOM 0 H ALA A 47 8.548 -7.015 -3.910 1.00 0.00 H new ATOM 0 HA ALA A 47 5.888 -6.513 -4.718 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.560 -8.838 -3.984 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.058 -8.675 -4.931 1.00 0.00 H new ATOM 0 HB3 ALA A 47 7.135 -8.809 -3.158 1.00 0.00 H new ATOM 342 N ILE A 48 4.657 -5.809 -2.642 1.00 0.00 N ATOM 343 CA ILE A 48 3.881 -5.489 -1.450 1.00 0.00 C ATOM 344 C ILE A 48 2.521 -6.169 -1.457 1.00 0.00 C ATOM 345 O ILE A 48 1.823 -6.079 -0.455 1.00 0.00 O ATOM 346 CB ILE A 48 3.851 -3.981 -1.126 1.00 0.00 C ATOM 347 CG1 ILE A 48 3.124 -3.096 -2.144 1.00 0.00 C ATOM 348 CG2 ILE A 48 5.289 -3.481 -0.956 1.00 0.00 C ATOM 349 CD1 ILE A 48 1.601 -3.131 -1.993 1.00 0.00 C ATOM 0 H ILE A 48 4.251 -5.468 -3.514 1.00 0.00 H new ATOM 0 HA ILE A 48 4.411 -5.920 -0.600 1.00 0.00 H new ATOM 0 HB ILE A 48 3.270 -3.893 -0.208 1.00 0.00 H new ATOM 0 HG12 ILE A 48 3.470 -2.068 -2.035 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.390 -3.417 -3.151 1.00 0.00 H new ATOM 0 HG21 ILE A 48 5.279 -2.415 -0.727 1.00 0.00 H new ATOM 0 HG22 ILE A 48 5.769 -4.023 -0.141 1.00 0.00 H new ATOM 0 HG23 ILE A 48 5.844 -3.648 -1.879 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.146 -2.484 -2.743 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.245 -4.152 -2.131 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.326 -2.782 -0.998 1.00 0.00 H new ATOM 361 N ASP A 49 2.170 -6.923 -2.505 1.00 0.00 N ATOM 362 CA ASP A 49 1.050 -7.859 -2.494 1.00 0.00 C ATOM 363 C ASP A 49 0.926 -8.601 -1.154 1.00 0.00 C ATOM 364 O ASP A 49 -0.159 -8.707 -0.590 1.00 0.00 O ATOM 365 CB ASP A 49 1.214 -8.868 -3.643 1.00 0.00 C ATOM 366 CG ASP A 49 2.356 -9.856 -3.440 1.00 0.00 C ATOM 367 OD1 ASP A 49 3.413 -9.415 -2.938 1.00 0.00 O ATOM 368 OD2 ASP A 49 2.112 -11.050 -3.713 1.00 0.00 O ATOM 0 H ASP A 49 2.666 -6.897 -3.396 1.00 0.00 H new ATOM 0 HA ASP A 49 0.134 -7.284 -2.630 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.283 -9.423 -3.761 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.380 -8.322 -4.572 1.00 0.00 H new ATOM 373 N LYS A 50 2.057 -9.107 -0.662 1.00 0.00 N ATOM 374 CA LYS A 50 2.197 -9.936 0.524 1.00 0.00 C ATOM 375 C LYS A 50 2.628 -9.105 1.730 1.00 0.00 C ATOM 376 O LYS A 50 2.858 -9.649 2.809 1.00 0.00 O ATOM 377 CB LYS A 50 3.159 -11.095 0.223 1.00 0.00 C ATOM 378 CG LYS A 50 2.431 -12.196 -0.561 1.00 0.00 C ATOM 379 CD LYS A 50 1.694 -13.148 0.395 1.00 0.00 C ATOM 380 CE LYS A 50 0.781 -14.102 -0.386 1.00 0.00 C ATOM 381 NZ LYS A 50 0.163 -15.111 0.496 1.00 0.00 N ATOM 0 H LYS A 50 2.955 -8.935 -1.114 1.00 0.00 H new ATOM 0 HA LYS A 50 1.230 -10.364 0.788 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.010 -10.731 -0.352 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.554 -11.501 1.154 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.720 -11.746 -1.254 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.148 -12.757 -1.160 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.418 -13.722 0.974 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.102 -12.571 1.106 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.000 -13.530 -0.887 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.358 -14.603 -1.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.113 -15.941 -0.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.846 -15.399 1.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.680 -14.705 0.951 1.00 0.00 H new ATOM 395 N ALA A 51 2.735 -7.785 1.577 1.00 0.00 N ATOM 396 CA ALA A 51 3.022 -6.908 2.692 1.00 0.00 C ATOM 397 C ALA A 51 2.025 -7.115 3.826 1.00 0.00 C ATOM 398 O ALA A 51 2.430 -7.021 4.972 1.00 0.00 O ATOM 399 CB ALA A 51 3.073 -5.455 2.239 1.00 0.00 C ATOM 0 H ALA A 51 2.625 -7.306 0.683 1.00 0.00 H new ATOM 0 HA ALA A 51 4.007 -7.164 3.082 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.290 -4.815 3.094 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.854 -5.335 1.488 1.00 0.00 H new ATOM 0 HB3 ALA A 51 2.111 -5.174 1.810 1.00 0.00 H new ATOM 405 N GLY A 52 0.758 -7.455 3.548 1.00 0.00 N ATOM 406 CA GLY A 52 -0.163 -7.831 4.608 1.00 0.00 C ATOM 407 C GLY A 52 0.283 -9.067 5.403 1.00 0.00 C ATOM 408 O GLY A 52 -0.063 -9.207 6.574 1.00 0.00 O ATOM 0 H GLY A 52 0.360 -7.475 2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.277 -6.991 5.293 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.144 -8.024 4.174 1.00 0.00 H new ATOM 412 N ALA A 53 1.004 -10.000 4.772 1.00 0.00 N ATOM 413 CA ALA A 53 1.581 -11.145 5.469 1.00 0.00 C ATOM 414 C ALA A 53 2.799 -10.690 6.267 1.00 0.00 C ATOM 415 O ALA A 53 2.980 -11.082 7.417 1.00 0.00 O ATOM 416 CB ALA A 53 1.990 -12.248 4.481 1.00 0.00 C ATOM 0 H ALA A 53 1.201 -9.980 3.771 1.00 0.00 H new ATOM 0 HA ALA A 53 0.828 -11.556 6.142 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.417 -13.088 5.029 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.113 -12.584 3.927 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.731 -11.856 3.784 1.00 0.00 H new ATOM 422 N ASN A 54 3.653 -9.887 5.628 1.00 0.00 N ATOM 423 CA ASN A 54 4.963 -9.540 6.168 1.00 0.00 C ATOM 424 C ASN A 54 4.835 -8.551 7.325 1.00 0.00 C ATOM 425 O ASN A 54 5.565 -8.643 8.308 1.00 0.00 O ATOM 426 CB ASN A 54 5.842 -8.917 5.073 1.00 0.00 C ATOM 427 CG ASN A 54 6.022 -9.811 3.849 1.00 0.00 C ATOM 428 OD1 ASN A 54 5.951 -11.033 3.936 1.00 0.00 O ATOM 429 ND2 ASN A 54 6.250 -9.211 2.684 1.00 0.00 N ATOM 0 H ASN A 54 3.453 -9.461 4.723 1.00 0.00 H new ATOM 0 HA ASN A 54 5.424 -10.457 6.534 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.401 -7.971 4.759 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.822 -8.688 5.492 1.00 0.00 H new ATOM 0 HD21 ASN A 54 6.370 -9.768 1.838 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.305 -8.194 2.636 1.00 0.00 H new ATOM 436 N TYR A 55 3.940 -7.576 7.167 1.00 0.00 N ATOM 437 CA TYR A 55 3.730 -6.427 8.033 1.00 0.00 C ATOM 438 C TYR A 55 2.232 -6.338 8.336 1.00 0.00 C ATOM 439 O TYR A 55 1.428 -6.971 7.656 1.00 0.00 O ATOM 440 CB TYR A 55 4.203 -5.150 7.316 1.00 0.00 C ATOM 441 CG TYR A 55 5.568 -5.199 6.646 1.00 0.00 C ATOM 442 CD1 TYR A 55 6.667 -5.789 7.298 1.00 0.00 C ATOM 443 CD2 TYR A 55 5.753 -4.589 5.390 1.00 0.00 C ATOM 444 CE1 TYR A 55 7.918 -5.848 6.660 1.00 0.00 C ATOM 445 CE2 TYR A 55 7.015 -4.616 4.770 1.00 0.00 C ATOM 446 CZ TYR A 55 8.099 -5.245 5.404 1.00 0.00 C ATOM 447 OH TYR A 55 9.326 -5.290 4.812 1.00 0.00 O ATOM 0 H TYR A 55 3.300 -7.573 6.373 1.00 0.00 H new ATOM 0 HA TYR A 55 4.295 -6.532 8.959 1.00 0.00 H new ATOM 0 HB2 TYR A 55 3.463 -4.893 6.558 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.211 -4.337 8.042 1.00 0.00 H new ATOM 0 HD1 TYR A 55 6.549 -6.197 8.291 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.923 -4.099 4.902 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.742 -6.358 7.136 1.00 0.00 H new ATOM 0 HE2 TYR A 55 7.151 -4.152 3.804 1.00 0.00 H new ATOM 0 HH TYR A 55 9.261 -4.945 3.897 1.00 0.00 H new ATOM 457 N SER A 56 1.842 -5.556 9.344 1.00 0.00 N ATOM 458 CA SER A 56 0.444 -5.406 9.734 1.00 0.00 C ATOM 459 C SER A 56 -0.112 -4.068 9.247 1.00 0.00 C ATOM 460 O SER A 56 0.638 -3.208 8.774 1.00 0.00 O ATOM 461 CB SER A 56 0.320 -5.601 11.247 1.00 0.00 C ATOM 462 OG SER A 56 0.859 -6.867 11.586 1.00 0.00 O ATOM 0 H SER A 56 2.489 -5.009 9.912 1.00 0.00 H new ATOM 0 HA SER A 56 -0.166 -6.172 9.256 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.852 -4.810 11.775 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.725 -5.541 11.552 1.00 0.00 H new ATOM 0 HG SER A 56 0.788 -7.004 12.554 1.00 0.00 H new ATOM 468 N GLU A 57 -1.439 -3.910 9.317 1.00 0.00 N ATOM 469 CA GLU A 57 -2.114 -2.754 8.755 1.00 0.00 C ATOM 470 C GLU A 57 -1.516 -1.459 9.323 1.00 0.00 C ATOM 471 O GLU A 57 -1.265 -0.535 8.555 1.00 0.00 O ATOM 472 CB GLU A 57 -3.644 -2.905 8.863 1.00 0.00 C ATOM 473 CG GLU A 57 -4.237 -2.647 10.252 1.00 0.00 C ATOM 474 CD GLU A 57 -4.761 -1.219 10.362 1.00 0.00 C ATOM 475 OE1 GLU A 57 -5.816 -0.970 9.740 1.00 0.00 O ATOM 476 OE2 GLU A 57 -4.093 -0.406 11.033 1.00 0.00 O ATOM 0 H GLU A 57 -2.064 -4.581 9.764 1.00 0.00 H new ATOM 0 HA GLU A 57 -1.935 -2.688 7.682 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.110 -2.219 8.155 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.914 -3.915 8.554 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -5.046 -3.352 10.443 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.477 -2.820 11.014 1.00 0.00 H new ATOM 483 N GLU A 58 -1.165 -1.428 10.613 1.00 0.00 N ATOM 484 CA GLU A 58 -0.511 -0.278 11.222 1.00 0.00 C ATOM 485 C GLU A 58 0.759 0.146 10.463 1.00 0.00 C ATOM 486 O GLU A 58 0.946 1.324 10.158 1.00 0.00 O ATOM 487 CB GLU A 58 -0.228 -0.564 12.705 1.00 0.00 C ATOM 488 CG GLU A 58 0.459 -1.915 12.977 1.00 0.00 C ATOM 489 CD GLU A 58 -0.534 -2.970 13.427 1.00 0.00 C ATOM 490 OE1 GLU A 58 -1.288 -3.413 12.532 1.00 0.00 O ATOM 491 OE2 GLU A 58 -0.507 -3.317 14.626 1.00 0.00 O ATOM 0 H GLU A 58 -1.328 -2.201 11.258 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.191 0.572 11.157 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.399 0.234 13.102 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -1.169 -0.533 13.254 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.965 -2.254 12.073 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.225 -1.786 13.742 1.00 0.00 H new ATOM 498 N GLU A 59 1.630 -0.814 10.145 1.00 0.00 N ATOM 499 CA GLU A 59 2.916 -0.577 9.506 1.00 0.00 C ATOM 500 C GLU A 59 2.666 -0.045 8.096 1.00 0.00 C ATOM 501 O GLU A 59 3.253 0.936 7.647 1.00 0.00 O ATOM 502 CB GLU A 59 3.682 -1.907 9.426 1.00 0.00 C ATOM 503 CG GLU A 59 3.971 -2.560 10.789 1.00 0.00 C ATOM 504 CD GLU A 59 5.219 -1.988 11.448 1.00 0.00 C ATOM 505 OE1 GLU A 59 6.311 -2.272 10.908 1.00 0.00 O ATOM 506 OE2 GLU A 59 5.064 -1.309 12.485 1.00 0.00 O ATOM 0 H GLU A 59 1.451 -1.801 10.331 1.00 0.00 H new ATOM 0 HA GLU A 59 3.500 0.146 10.076 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.109 -2.606 8.817 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.628 -1.737 8.911 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.115 -2.415 11.448 1.00 0.00 H new ATOM 0 HG3 GLU A 59 4.093 -3.635 10.656 1.00 0.00 H new ATOM 513 N ILE A 60 1.771 -0.723 7.378 1.00 0.00 N ATOM 514 CA ILE A 60 1.467 -0.395 5.996 1.00 0.00 C ATOM 515 C ILE A 60 0.880 1.018 5.955 1.00 0.00 C ATOM 516 O ILE A 60 1.319 1.850 5.166 1.00 0.00 O ATOM 517 CB ILE A 60 0.549 -1.473 5.394 1.00 0.00 C ATOM 518 CG1 ILE A 60 1.263 -2.838 5.401 1.00 0.00 C ATOM 519 CG2 ILE A 60 0.113 -1.094 3.974 1.00 0.00 C ATOM 520 CD1 ILE A 60 0.333 -4.019 5.114 1.00 0.00 C ATOM 0 H ILE A 60 1.240 -1.514 7.743 1.00 0.00 H new ATOM 0 HA ILE A 60 2.363 -0.391 5.376 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.349 -1.545 6.008 1.00 0.00 H new ATOM 0 HG12 ILE A 60 2.060 -2.825 4.657 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.735 -2.986 6.372 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.535 -1.873 3.572 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.429 -0.149 4.000 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.993 -0.990 3.339 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.905 -4.946 5.135 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.450 -4.058 5.872 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.120 -3.895 4.130 1.00 0.00 H new ATOM 532 N LEU A 61 -0.077 1.299 6.841 1.00 0.00 N ATOM 533 CA LEU A 61 -0.678 2.610 7.029 1.00 0.00 C ATOM 534 C LEU A 61 0.395 3.667 7.228 1.00 0.00 C ATOM 535 O LEU A 61 0.437 4.652 6.485 1.00 0.00 O ATOM 536 CB LEU A 61 -1.613 2.569 8.238 1.00 0.00 C ATOM 537 CG LEU A 61 -2.391 3.868 8.491 1.00 0.00 C ATOM 538 CD1 LEU A 61 -3.085 4.379 7.226 1.00 0.00 C ATOM 539 CD2 LEU A 61 -3.440 3.618 9.576 1.00 0.00 C ATOM 0 H LEU A 61 -0.465 0.592 7.466 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.249 2.871 6.138 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.325 1.755 8.102 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.026 2.334 9.126 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.679 4.629 8.809 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.623 5.300 7.453 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.339 4.575 6.456 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.788 3.627 6.868 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -3.997 4.536 9.762 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -4.126 2.838 9.246 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.945 3.302 10.494 1.00 0.00 H new ATOM 551 N ASP A 62 1.262 3.445 8.222 1.00 0.00 N ATOM 552 CA ASP A 62 2.394 4.322 8.475 1.00 0.00 C ATOM 553 C ASP A 62 3.109 4.591 7.160 1.00 0.00 C ATOM 554 O ASP A 62 3.254 5.741 6.755 1.00 0.00 O ATOM 555 CB ASP A 62 3.338 3.714 9.529 1.00 0.00 C ATOM 556 CG ASP A 62 4.814 4.004 9.260 1.00 0.00 C ATOM 557 OD1 ASP A 62 5.129 5.196 9.057 1.00 0.00 O ATOM 558 OD2 ASP A 62 5.597 3.033 9.243 1.00 0.00 O ATOM 0 H ASP A 62 1.194 2.657 8.865 1.00 0.00 H new ATOM 0 HA ASP A 62 2.042 5.269 8.884 1.00 0.00 H new ATOM 0 HB2 ASP A 62 3.072 4.103 10.512 1.00 0.00 H new ATOM 0 HB3 ASP A 62 3.187 2.635 9.562 1.00 0.00 H new ATOM 563 N ILE A 63 3.496 3.527 6.468 1.00 0.00 N ATOM 564 CA ILE A 63 4.347 3.637 5.297 1.00 0.00 C ATOM 565 C ILE A 63 3.637 4.412 4.188 1.00 0.00 C ATOM 566 O ILE A 63 4.251 5.236 3.519 1.00 0.00 O ATOM 567 CB ILE A 63 4.801 2.227 4.885 1.00 0.00 C ATOM 568 CG1 ILE A 63 6.063 1.866 5.685 1.00 0.00 C ATOM 569 CG2 ILE A 63 5.040 2.112 3.377 1.00 0.00 C ATOM 570 CD1 ILE A 63 6.359 0.364 5.691 1.00 0.00 C ATOM 0 H ILE A 63 3.229 2.571 6.703 1.00 0.00 H new ATOM 0 HA ILE A 63 5.245 4.214 5.519 1.00 0.00 H new ATOM 0 HB ILE A 63 4.005 1.518 5.114 1.00 0.00 H new ATOM 0 HG12 ILE A 63 6.917 2.397 5.265 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.947 2.212 6.712 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.359 1.098 3.135 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.117 2.339 2.844 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.815 2.817 3.077 1.00 0.00 H new ATOM 0 HD11 ILE A 63 7.261 0.173 6.272 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.520 -0.170 6.138 1.00 0.00 H new ATOM 0 HD13 ILE A 63 6.506 0.018 4.668 1.00 0.00 H new ATOM 582 N ILE A 64 2.340 4.189 3.990 1.00 0.00 N ATOM 583 CA ILE A 64 1.572 4.931 2.998 1.00 0.00 C ATOM 584 C ILE A 64 1.599 6.417 3.344 1.00 0.00 C ATOM 585 O ILE A 64 1.892 7.262 2.497 1.00 0.00 O ATOM 586 CB ILE A 64 0.142 4.384 2.950 1.00 0.00 C ATOM 587 CG1 ILE A 64 0.182 2.943 2.430 1.00 0.00 C ATOM 588 CG2 ILE A 64 -0.754 5.238 2.044 1.00 0.00 C ATOM 589 CD1 ILE A 64 -1.013 2.166 2.965 1.00 0.00 C ATOM 0 H ILE A 64 1.798 3.497 4.507 1.00 0.00 H new ATOM 0 HA ILE A 64 2.012 4.809 2.008 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.278 4.414 3.955 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.170 2.940 1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 64 1.109 2.461 2.740 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -1.762 4.822 2.032 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -0.787 6.259 2.424 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -0.351 5.240 1.031 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.978 1.143 2.591 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.982 2.156 4.055 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.935 2.643 2.633 1.00 0.00 H new ATOM 601 N LEU A 65 1.286 6.731 4.601 1.00 0.00 N ATOM 602 CA LEU A 65 1.224 8.100 5.078 1.00 0.00 C ATOM 603 C LEU A 65 2.605 8.774 5.052 1.00 0.00 C ATOM 604 O LEU A 65 2.684 9.977 4.804 1.00 0.00 O ATOM 605 CB LEU A 65 0.625 8.109 6.489 1.00 0.00 C ATOM 606 CG LEU A 65 -0.837 7.624 6.581 1.00 0.00 C ATOM 607 CD1 LEU A 65 -1.178 7.368 8.053 1.00 0.00 C ATOM 608 CD2 LEU A 65 -1.803 8.667 6.032 1.00 0.00 C ATOM 0 H LEU A 65 1.069 6.036 5.315 1.00 0.00 H new ATOM 0 HA LEU A 65 0.585 8.679 4.411 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.241 7.481 7.133 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.681 9.123 6.885 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.937 6.714 5.989 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.209 7.024 8.133 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.510 6.606 8.454 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -1.058 8.291 8.620 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.824 8.294 6.111 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.707 9.589 6.606 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.569 8.865 4.986 1.00 0.00 H new ATOM 620 N ASN A 66 3.674 8.020 5.328 1.00 0.00 N ATOM 621 CA ASN A 66 5.025 8.525 5.582 1.00 0.00 C ATOM 622 C ASN A 66 5.931 8.391 4.364 1.00 0.00 C ATOM 623 O ASN A 66 6.533 9.374 3.937 1.00 0.00 O ATOM 624 CB ASN A 66 5.661 7.779 6.766 1.00 0.00 C ATOM 625 CG ASN A 66 5.129 8.304 8.095 1.00 0.00 C ATOM 626 OD1 ASN A 66 5.713 9.204 8.694 1.00 0.00 O ATOM 627 ND2 ASN A 66 3.996 7.784 8.548 1.00 0.00 N ATOM 0 H ASN A 66 3.619 7.003 5.382 1.00 0.00 H new ATOM 0 HA ASN A 66 4.926 9.585 5.816 1.00 0.00 H new ATOM 0 HB2 ASN A 66 5.452 6.713 6.683 1.00 0.00 H new ATOM 0 HB3 ASN A 66 6.744 7.895 6.733 1.00 0.00 H new ATOM 0 HD21 ASN A 66 3.587 8.131 9.416 1.00 0.00 H new ATOM 0 HD22 ASN A 66 3.534 7.038 8.029 1.00 0.00 H new ATOM 634 N GLY A 67 6.065 7.173 3.839 1.00 0.00 N ATOM 635 CA GLY A 67 6.997 6.795 2.791 1.00 0.00 C ATOM 636 C GLY A 67 7.761 5.529 3.188 1.00 0.00 C ATOM 637 O GLY A 67 7.418 4.855 4.157 1.00 0.00 O ATOM 0 H GLY A 67 5.495 6.388 4.153 1.00 0.00 H new ATOM 0 HA2 GLY A 67 6.457 6.625 1.859 1.00 0.00 H new ATOM 0 HA3 GLY A 67 7.699 7.609 2.609 1.00 0.00 H new ATOM 641 N GLN A 68 8.809 5.230 2.424 1.00 0.00 N ATOM 642 CA GLN A 68 9.817 4.191 2.608 1.00 0.00 C ATOM 643 C GLN A 68 10.945 4.617 1.656 1.00 0.00 C ATOM 644 O GLN A 68 10.663 5.393 0.752 1.00 0.00 O ATOM 645 CB GLN A 68 9.264 2.794 2.227 1.00 0.00 C ATOM 646 CG GLN A 68 10.317 1.681 2.217 1.00 0.00 C ATOM 647 CD GLN A 68 11.091 1.437 3.503 1.00 0.00 C ATOM 648 OE1 GLN A 68 11.700 2.351 4.050 1.00 0.00 O ATOM 649 NE2 GLN A 68 11.146 0.182 3.938 1.00 0.00 N ATOM 0 H GLN A 68 8.991 5.765 1.575 1.00 0.00 H new ATOM 0 HA GLN A 68 10.144 4.099 3.644 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.474 2.525 2.929 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.806 2.854 1.240 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.821 0.751 1.941 1.00 0.00 H new ATOM 0 HG3 GLN A 68 11.036 1.905 1.429 1.00 0.00 H new ATOM 0 HE21 GLN A 68 10.624 -0.549 3.454 1.00 0.00 H new ATOM 0 HE22 GLN A 68 11.710 -0.050 4.756 1.00 0.00 H new ATOM 658 N GLY A 69 12.176 4.127 1.828 1.00 0.00 N ATOM 659 CA GLY A 69 13.324 4.315 0.927 1.00 0.00 C ATOM 660 C GLY A 69 13.140 5.341 -0.209 1.00 0.00 C ATOM 661 O GLY A 69 13.274 6.539 0.031 1.00 0.00 O ATOM 0 H GLY A 69 12.414 3.559 2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 69 14.183 4.618 1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 69 13.570 3.351 0.481 1.00 0.00 H new ATOM 665 N GLY A 70 12.836 4.890 -1.436 1.00 0.00 N ATOM 666 CA GLY A 70 12.592 5.755 -2.593 1.00 0.00 C ATOM 667 C GLY A 70 11.102 5.974 -2.893 1.00 0.00 C ATOM 668 O GLY A 70 10.744 6.389 -3.994 1.00 0.00 O ATOM 0 H GLY A 70 12.752 3.897 -1.652 1.00 0.00 H new ATOM 0 HA2 GLY A 70 13.065 6.722 -2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 70 13.070 5.319 -3.470 1.00 0.00 H new ATOM 672 N MET A 71 10.224 5.699 -1.930 1.00 0.00 N ATOM 673 CA MET A 71 8.786 5.899 -2.021 1.00 0.00 C ATOM 674 C MET A 71 8.463 7.320 -1.549 1.00 0.00 C ATOM 675 O MET A 71 8.896 7.693 -0.462 1.00 0.00 O ATOM 676 CB MET A 71 8.112 4.870 -1.111 1.00 0.00 C ATOM 677 CG MET A 71 6.586 4.915 -1.105 1.00 0.00 C ATOM 678 SD MET A 71 5.857 3.470 -0.293 1.00 0.00 S ATOM 679 CE MET A 71 4.290 4.196 0.251 1.00 0.00 C ATOM 0 H MET A 71 10.511 5.315 -1.030 1.00 0.00 H new ATOM 0 HA MET A 71 8.429 5.774 -3.043 1.00 0.00 H new ATOM 0 HB2 MET A 71 8.430 3.873 -1.417 1.00 0.00 H new ATOM 0 HB3 MET A 71 8.469 5.020 -0.092 1.00 0.00 H new ATOM 0 HG2 MET A 71 6.254 5.820 -0.597 1.00 0.00 H new ATOM 0 HG3 MET A 71 6.223 4.974 -2.131 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.666 3.422 0.697 1.00 0.00 H new ATOM 0 HE2 MET A 71 4.486 4.974 0.989 1.00 0.00 H new ATOM 0 HE3 MET A 71 3.773 4.630 -0.605 1.00 0.00 H new ATOM 689 N PRO A 72 7.695 8.114 -2.312 1.00 0.00 N ATOM 690 CA PRO A 72 7.433 9.509 -1.986 1.00 0.00 C ATOM 691 C PRO A 72 6.688 9.658 -0.661 1.00 0.00 C ATOM 692 O PRO A 72 6.995 10.552 0.124 1.00 0.00 O ATOM 693 CB PRO A 72 6.643 10.077 -3.171 1.00 0.00 C ATOM 694 CG PRO A 72 6.022 8.842 -3.821 1.00 0.00 C ATOM 695 CD PRO A 72 7.076 7.766 -3.576 1.00 0.00 C ATOM 0 HA PRO A 72 8.361 10.061 -1.840 1.00 0.00 H new ATOM 0 HB2 PRO A 72 5.880 10.782 -2.842 1.00 0.00 H new ATOM 0 HB3 PRO A 72 7.292 10.611 -3.865 1.00 0.00 H new ATOM 0 HG2 PRO A 72 5.066 8.583 -3.366 1.00 0.00 H new ATOM 0 HG3 PRO A 72 5.838 8.994 -4.885 1.00 0.00 H new ATOM 0 HD2 PRO A 72 6.623 6.775 -3.532 1.00 0.00 H new ATOM 0 HD3 PRO A 72 7.811 7.745 -4.381 1.00 0.00 H new ATOM 703 N GLY A 73 5.707 8.787 -0.422 1.00 0.00 N ATOM 704 CA GLY A 73 4.920 8.805 0.796 1.00 0.00 C ATOM 705 C GLY A 73 3.836 9.876 0.747 1.00 0.00 C ATOM 706 O GLY A 73 3.871 10.793 -0.071 1.00 0.00 O ATOM 0 H GLY A 73 5.441 8.050 -1.074 1.00 0.00 H new ATOM 0 HA2 GLY A 73 4.461 7.828 0.948 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.573 8.986 1.650 1.00 0.00 H new ATOM 710 N GLY A 74 2.813 9.712 1.586 1.00 0.00 N ATOM 711 CA GLY A 74 1.647 10.583 1.600 1.00 0.00 C ATOM 712 C GLY A 74 0.875 10.513 0.280 1.00 0.00 C ATOM 713 O GLY A 74 0.091 11.407 -0.028 1.00 0.00 O ATOM 0 H GLY A 74 2.774 8.964 2.279 1.00 0.00 H new ATOM 0 HA2 GLY A 74 0.990 10.299 2.422 1.00 0.00 H new ATOM 0 HA3 GLY A 74 1.962 11.610 1.784 1.00 0.00 H new ATOM 717 N ILE A 75 1.075 9.433 -0.485 1.00 0.00 N ATOM 718 CA ILE A 75 0.417 9.193 -1.764 1.00 0.00 C ATOM 719 C ILE A 75 -1.090 9.054 -1.568 1.00 0.00 C ATOM 720 O ILE A 75 -1.858 9.362 -2.481 1.00 0.00 O ATOM 721 CB ILE A 75 1.041 7.944 -2.419 1.00 0.00 C ATOM 722 CG1 ILE A 75 2.387 8.294 -3.070 1.00 0.00 C ATOM 723 CG2 ILE A 75 0.138 7.252 -3.443 1.00 0.00 C ATOM 724 CD1 ILE A 75 2.281 9.037 -4.409 1.00 0.00 C ATOM 0 H ILE A 75 1.717 8.686 -0.220 1.00 0.00 H new ATOM 0 HA ILE A 75 0.569 10.041 -2.432 1.00 0.00 H new ATOM 0 HB ILE A 75 1.185 7.232 -1.606 1.00 0.00 H new ATOM 0 HG12 ILE A 75 2.962 8.906 -2.375 1.00 0.00 H new ATOM 0 HG13 ILE A 75 2.950 7.374 -3.225 1.00 0.00 H new ATOM 0 HG21 ILE A 75 0.653 6.384 -3.855 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -0.783 6.930 -2.957 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -0.100 7.948 -4.247 1.00 0.00 H new ATOM 0 HD11 ILE A 75 3.281 9.241 -4.792 1.00 0.00 H new ATOM 0 HD12 ILE A 75 1.737 8.421 -5.125 1.00 0.00 H new ATOM 0 HD13 ILE A 75 1.750 9.977 -4.262 1.00 0.00 H new ATOM 736 N ALA A 76 -1.492 8.574 -0.388 1.00 0.00 N ATOM 737 CA ALA A 76 -2.870 8.508 0.043 1.00 0.00 C ATOM 738 C ALA A 76 -2.889 8.936 1.506 1.00 0.00 C ATOM 739 O ALA A 76 -1.890 8.705 2.191 1.00 0.00 O ATOM 740 CB ALA A 76 -3.371 7.070 -0.119 1.00 0.00 C ATOM 0 H ALA A 76 -0.839 8.212 0.307 1.00 0.00 H new ATOM 0 HA ALA A 76 -3.520 9.156 -0.545 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -4.410 7.008 0.203 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -3.298 6.775 -1.166 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -2.762 6.402 0.490 1.00 0.00 H new ATOM 746 N LYS A 77 -3.971 9.558 1.993 1.00 0.00 N ATOM 747 CA LYS A 77 -4.079 9.956 3.388 1.00 0.00 C ATOM 748 C LYS A 77 -5.489 9.776 3.961 1.00 0.00 C ATOM 749 O LYS A 77 -6.480 9.728 3.236 1.00 0.00 O ATOM 750 CB LYS A 77 -3.591 11.398 3.568 1.00 0.00 C ATOM 751 CG LYS A 77 -2.070 11.560 3.385 1.00 0.00 C ATOM 752 CD LYS A 77 -1.501 12.726 4.209 1.00 0.00 C ATOM 753 CE LYS A 77 -1.253 12.299 5.668 1.00 0.00 C ATOM 754 NZ LYS A 77 -0.796 13.415 6.521 1.00 0.00 N ATOM 0 H LYS A 77 -4.787 9.795 1.429 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.436 9.286 3.958 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -4.105 12.039 2.852 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -3.868 11.745 4.563 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -1.571 10.636 3.676 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.849 11.722 2.330 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -0.568 13.070 3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -2.195 13.566 4.185 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -2.172 11.884 6.082 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -0.508 11.504 5.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -0.645 13.071 7.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 0.096 13.796 6.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -1.517 14.165 6.528 1.00 0.00 H new ATOM 768 N GLY A 78 -5.568 9.672 5.292 1.00 0.00 N ATOM 769 CA GLY A 78 -6.814 9.443 6.007 1.00 0.00 C ATOM 770 C GLY A 78 -7.472 8.154 5.521 1.00 0.00 C ATOM 771 O GLY A 78 -6.772 7.198 5.184 1.00 0.00 O ATOM 0 H GLY A 78 -4.755 9.746 5.904 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -6.621 9.380 7.078 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -7.489 10.285 5.854 1.00 0.00 H new ATOM 775 N ALA A 79 -8.808 8.169 5.411 1.00 0.00 N ATOM 776 CA ALA A 79 -9.629 7.042 4.983 1.00 0.00 C ATOM 777 C ALA A 79 -9.044 6.317 3.769 1.00 0.00 C ATOM 778 O ALA A 79 -9.153 5.100 3.666 1.00 0.00 O ATOM 779 CB ALA A 79 -11.051 7.526 4.689 1.00 0.00 C ATOM 0 H ALA A 79 -9.360 8.999 5.627 1.00 0.00 H new ATOM 0 HA ALA A 79 -9.648 6.318 5.798 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -11.663 6.683 4.369 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -11.480 7.965 5.590 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -11.024 8.275 3.898 1.00 0.00 H new ATOM 785 N GLU A 80 -8.427 7.068 2.855 1.00 0.00 N ATOM 786 CA GLU A 80 -7.694 6.545 1.717 1.00 0.00 C ATOM 787 C GLU A 80 -6.640 5.526 2.187 1.00 0.00 C ATOM 788 O GLU A 80 -6.711 4.342 1.851 1.00 0.00 O ATOM 789 CB GLU A 80 -7.076 7.756 1.002 1.00 0.00 C ATOM 790 CG GLU A 80 -6.826 7.610 -0.502 1.00 0.00 C ATOM 791 CD GLU A 80 -6.060 8.820 -1.034 1.00 0.00 C ATOM 792 OE1 GLU A 80 -5.724 9.695 -0.199 1.00 0.00 O ATOM 793 OE2 GLU A 80 -5.788 8.828 -2.255 1.00 0.00 O ATOM 0 H GLU A 80 -8.428 8.087 2.894 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.340 6.005 1.025 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -7.731 8.614 1.157 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -6.127 7.988 1.484 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -6.260 6.699 -0.696 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.776 7.513 -1.027 1.00 0.00 H new ATOM 800 N ALA A 81 -5.670 5.974 2.992 1.00 0.00 N ATOM 801 CA ALA A 81 -4.579 5.142 3.458 1.00 0.00 C ATOM 802 C ALA A 81 -5.087 4.079 4.428 1.00 0.00 C ATOM 803 O ALA A 81 -4.611 2.950 4.397 1.00 0.00 O ATOM 804 CB ALA A 81 -3.517 6.022 4.114 1.00 0.00 C ATOM 0 H ALA A 81 -5.629 6.934 3.335 1.00 0.00 H new ATOM 0 HA ALA A 81 -4.133 4.624 2.609 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.695 5.399 4.466 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -3.141 6.742 3.387 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.956 6.554 4.958 1.00 0.00 H new ATOM 810 N GLU A 82 -6.048 4.426 5.286 1.00 0.00 N ATOM 811 CA GLU A 82 -6.643 3.484 6.230 1.00 0.00 C ATOM 812 C GLU A 82 -7.261 2.310 5.465 1.00 0.00 C ATOM 813 O GLU A 82 -6.994 1.141 5.752 1.00 0.00 O ATOM 814 CB GLU A 82 -7.695 4.209 7.076 1.00 0.00 C ATOM 815 CG GLU A 82 -7.095 5.340 7.928 1.00 0.00 C ATOM 816 CD GLU A 82 -8.183 6.260 8.470 1.00 0.00 C ATOM 817 OE1 GLU A 82 -9.165 5.716 9.019 1.00 0.00 O ATOM 818 OE2 GLU A 82 -8.031 7.489 8.295 1.00 0.00 O ATOM 0 H GLU A 82 -6.434 5.368 5.344 1.00 0.00 H new ATOM 0 HA GLU A 82 -5.876 3.089 6.897 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -8.462 4.621 6.420 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -8.188 3.490 7.730 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -6.530 4.914 8.757 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -6.393 5.918 7.327 1.00 0.00 H new ATOM 825 N ALA A 83 -8.080 2.628 4.458 1.00 0.00 N ATOM 826 CA ALA A 83 -8.700 1.626 3.615 1.00 0.00 C ATOM 827 C ALA A 83 -7.628 0.774 2.941 1.00 0.00 C ATOM 828 O ALA A 83 -7.715 -0.454 2.997 1.00 0.00 O ATOM 829 CB ALA A 83 -9.636 2.290 2.604 1.00 0.00 C ATOM 0 H ALA A 83 -8.325 3.587 4.212 1.00 0.00 H new ATOM 0 HA ALA A 83 -9.309 0.960 4.226 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -10.095 1.526 1.977 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -10.414 2.840 3.134 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -9.067 2.978 1.979 1.00 0.00 H new ATOM 835 N VAL A 84 -6.602 1.404 2.344 1.00 0.00 N ATOM 836 CA VAL A 84 -5.462 0.645 1.836 1.00 0.00 C ATOM 837 C VAL A 84 -4.943 -0.307 2.906 1.00 0.00 C ATOM 838 O VAL A 84 -4.810 -1.484 2.623 1.00 0.00 O ATOM 839 CB VAL A 84 -4.297 1.520 1.350 1.00 0.00 C ATOM 840 CG1 VAL A 84 -3.089 0.636 1.011 1.00 0.00 C ATOM 841 CG2 VAL A 84 -4.594 2.304 0.077 1.00 0.00 C ATOM 0 H VAL A 84 -6.544 2.413 2.206 1.00 0.00 H new ATOM 0 HA VAL A 84 -5.838 0.098 0.971 1.00 0.00 H new ATOM 0 HB VAL A 84 -4.113 2.218 2.167 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -2.265 1.262 0.667 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -2.780 0.086 1.900 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -3.363 -0.068 0.225 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -3.721 2.896 -0.198 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -4.832 1.611 -0.730 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -5.442 2.967 0.248 1.00 0.00 H new ATOM 851 N ALA A 85 -4.585 0.185 4.091 1.00 0.00 N ATOM 852 CA ALA A 85 -3.952 -0.613 5.132 1.00 0.00 C ATOM 853 C ALA A 85 -4.749 -1.892 5.387 1.00 0.00 C ATOM 854 O ALA A 85 -4.214 -2.996 5.267 1.00 0.00 O ATOM 855 CB ALA A 85 -3.830 0.236 6.395 1.00 0.00 C ATOM 0 H ALA A 85 -4.729 1.160 4.355 1.00 0.00 H new ATOM 0 HA ALA A 85 -2.955 -0.917 4.814 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -3.357 -0.350 7.183 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -3.223 1.117 6.184 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -4.822 0.548 6.721 1.00 0.00 H new ATOM 861 N ALA A 86 -6.040 -1.737 5.691 1.00 0.00 N ATOM 862 CA ALA A 86 -6.922 -2.870 5.933 1.00 0.00 C ATOM 863 C ALA A 86 -6.962 -3.804 4.719 1.00 0.00 C ATOM 864 O ALA A 86 -6.813 -5.015 4.854 1.00 0.00 O ATOM 865 CB ALA A 86 -8.322 -2.365 6.290 1.00 0.00 C ATOM 0 H ALA A 86 -6.496 -0.828 5.775 1.00 0.00 H new ATOM 0 HA ALA A 86 -6.534 -3.447 6.772 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -8.980 -3.215 6.471 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -8.269 -1.750 7.188 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -8.715 -1.770 5.466 1.00 0.00 H new ATOM 871 N TRP A 87 -7.166 -3.245 3.526 1.00 0.00 N ATOM 872 CA TRP A 87 -7.263 -4.016 2.294 1.00 0.00 C ATOM 873 C TRP A 87 -5.973 -4.793 2.008 1.00 0.00 C ATOM 874 O TRP A 87 -6.016 -5.970 1.675 1.00 0.00 O ATOM 875 CB TRP A 87 -7.611 -3.047 1.167 1.00 0.00 C ATOM 876 CG TRP A 87 -7.556 -3.587 -0.226 1.00 0.00 C ATOM 877 CD1 TRP A 87 -8.519 -4.282 -0.873 1.00 0.00 C ATOM 878 CD2 TRP A 87 -6.498 -3.402 -1.202 1.00 0.00 C ATOM 879 NE1 TRP A 87 -8.018 -4.747 -2.074 1.00 0.00 N ATOM 880 CE2 TRP A 87 -6.778 -4.213 -2.334 1.00 0.00 C ATOM 881 CE3 TRP A 87 -5.314 -2.643 -1.259 1.00 0.00 C ATOM 882 CZ2 TRP A 87 -5.862 -4.330 -3.387 1.00 0.00 C ATOM 883 CZ3 TRP A 87 -4.590 -2.572 -2.463 1.00 0.00 C ATOM 884 CH2 TRP A 87 -5.022 -3.253 -3.603 1.00 0.00 C ATOM 0 H TRP A 87 -7.269 -2.239 3.390 1.00 0.00 H new ATOM 0 HA TRP A 87 -8.044 -4.771 2.385 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -8.617 -2.666 1.345 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -6.933 -2.196 1.229 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.522 -4.448 -0.508 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -8.504 -5.401 -2.687 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.963 -2.118 -0.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.814 -5.218 -4.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -3.686 -1.982 -2.506 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -4.718 -2.956 -4.596 1.00 0.00 H new ATOM 895 N LEU A 88 -4.814 -4.149 2.137 1.00 0.00 N ATOM 896 CA LEU A 88 -3.522 -4.759 1.877 1.00 0.00 C ATOM 897 C LEU A 88 -3.255 -5.846 2.909 1.00 0.00 C ATOM 898 O LEU A 88 -2.854 -6.953 2.555 1.00 0.00 O ATOM 899 CB LEU A 88 -2.399 -3.714 1.799 1.00 0.00 C ATOM 900 CG LEU A 88 -1.601 -3.829 0.494 1.00 0.00 C ATOM 901 CD1 LEU A 88 -0.788 -5.113 0.403 1.00 0.00 C ATOM 902 CD2 LEU A 88 -2.390 -3.590 -0.772 1.00 0.00 C ATOM 0 H LEU A 88 -4.751 -3.174 2.430 1.00 0.00 H new ATOM 0 HA LEU A 88 -3.543 -5.230 0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -2.827 -2.715 1.876 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -1.727 -3.839 2.648 1.00 0.00 H new ATOM 0 HG LEU A 88 -0.904 -2.993 0.558 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -0.246 -5.134 -0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -0.078 -5.153 1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -1.457 -5.972 0.458 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -1.733 -3.695 -1.635 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -3.198 -4.318 -0.840 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -2.809 -2.584 -0.755 1.00 0.00 H new ATOM 914 N ALA A 89 -3.546 -5.556 4.180 1.00 0.00 N ATOM 915 CA ALA A 89 -3.571 -6.577 5.215 1.00 0.00 C ATOM 916 C ALA A 89 -4.433 -7.754 4.760 1.00 0.00 C ATOM 917 O ALA A 89 -3.997 -8.896 4.798 1.00 0.00 O ATOM 918 CB ALA A 89 -4.028 -5.990 6.548 1.00 0.00 C ATOM 0 H ALA A 89 -3.767 -4.617 4.512 1.00 0.00 H new ATOM 0 HA ALA A 89 -2.562 -6.955 5.378 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -4.038 -6.773 7.306 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -3.342 -5.200 6.852 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -5.031 -5.577 6.439 1.00 0.00 H new ATOM 924 N GLU A 90 -5.629 -7.488 4.248 1.00 0.00 N ATOM 925 CA GLU A 90 -6.561 -8.524 3.823 1.00 0.00 C ATOM 926 C GLU A 90 -6.105 -9.220 2.525 1.00 0.00 C ATOM 927 O GLU A 90 -6.606 -10.295 2.199 1.00 0.00 O ATOM 928 CB GLU A 90 -7.947 -7.862 3.740 1.00 0.00 C ATOM 929 CG GLU A 90 -9.101 -8.808 3.364 1.00 0.00 C ATOM 930 CD GLU A 90 -9.423 -8.857 1.869 1.00 0.00 C ATOM 931 OE1 GLU A 90 -8.703 -8.200 1.085 1.00 0.00 O ATOM 932 OE2 GLU A 90 -10.422 -9.532 1.542 1.00 0.00 O ATOM 0 H GLU A 90 -5.981 -6.540 4.115 1.00 0.00 H new ATOM 0 HA GLU A 90 -6.602 -9.344 4.540 1.00 0.00 H new ATOM 0 HB2 GLU A 90 -8.172 -7.404 4.703 1.00 0.00 H new ATOM 0 HB3 GLU A 90 -7.904 -7.057 3.007 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -8.853 -9.814 3.702 1.00 0.00 H new ATOM 0 HG3 GLU A 90 -9.996 -8.501 3.905 1.00 0.00 H new ATOM 939 N LYS A 91 -5.082 -8.701 1.834 1.00 0.00 N ATOM 940 CA LYS A 91 -4.659 -9.192 0.527 1.00 0.00 C ATOM 941 C LYS A 91 -3.678 -10.369 0.642 1.00 0.00 C ATOM 942 O LYS A 91 -3.242 -10.924 -0.367 1.00 0.00 O ATOM 943 CB LYS A 91 -4.021 -8.004 -0.209 1.00 0.00 C ATOM 944 CG LYS A 91 -4.603 -7.757 -1.599 1.00 0.00 C ATOM 945 CD LYS A 91 -4.190 -8.819 -2.621 1.00 0.00 C ATOM 946 CE LYS A 91 -2.663 -8.834 -2.783 1.00 0.00 C ATOM 947 NZ LYS A 91 -2.270 -9.438 -4.075 1.00 0.00 N ATOM 0 H LYS A 91 -4.522 -7.920 2.175 1.00 0.00 H new ATOM 0 HA LYS A 91 -5.516 -9.578 -0.025 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -4.148 -7.104 0.393 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.949 -8.178 -0.300 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -5.691 -7.730 -1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -4.281 -6.777 -1.952 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -4.538 -9.800 -2.298 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -4.663 -8.613 -3.581 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -2.278 -7.816 -2.722 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -2.213 -9.395 -1.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -1.821 -10.360 -3.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -3.114 -9.568 -4.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -1.598 -8.810 -4.562 1.00 0.00 H new ATOM 961 N LYS A 92 -3.280 -10.684 1.872 1.00 0.00 N ATOM 962 CA LYS A 92 -2.153 -11.527 2.211 1.00 0.00 C ATOM 963 C LYS A 92 -2.425 -13.023 2.068 1.00 0.00 C ATOM 964 O LYS A 92 -3.607 -13.419 2.035 1.00 0.00 O ATOM 965 CB LYS A 92 -1.779 -11.180 3.642 1.00 0.00 C ATOM 966 CG LYS A 92 -2.816 -11.670 4.672 1.00 0.00 C ATOM 967 CD LYS A 92 -2.551 -11.064 6.060 1.00 0.00 C ATOM 968 CE LYS A 92 -3.808 -11.029 6.943 1.00 0.00 C ATOM 969 NZ LYS A 92 -4.221 -12.370 7.388 1.00 0.00 N ATOM 970 OXT LYS A 92 -1.420 -13.768 2.068 1.00 0.00 O ATOM 0 H LYS A 92 -3.766 -10.336 2.698 1.00 0.00 H new ATOM 0 HA LYS A 92 -1.341 -11.334 1.509 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -0.809 -11.619 3.875 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -1.669 -10.099 3.731 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -3.818 -11.400 4.340 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -2.784 -12.758 4.735 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.776 -11.642 6.562 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.167 -10.051 5.942 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -3.619 -10.403 7.815 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -4.625 -10.566 6.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.073 -12.292 7.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.429 -12.962 6.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -3.454 -12.804 7.940 1.00 0.00 H new TER 984 LYS A 92 HETATM 985 FE HEC A 93 5.243 1.801 -1.906 1.00 0.00 FE HETATM 986 CHA HEC A 93 7.774 0.405 -0.102 1.00 0.00 C HETATM 987 CHB HEC A 93 2.906 0.320 0.145 1.00 0.00 C HETATM 988 CHC HEC A 93 2.866 3.747 -3.391 1.00 0.00 C HETATM 989 CHD HEC A 93 7.609 2.955 -4.222 1.00 0.00 C HETATM 990 NA HEC A 93 5.325 0.617 -0.239 1.00 0.00 N HETATM 991 C1A HEC A 93 6.474 0.188 0.310 1.00 0.00 C HETATM 992 C2A HEC A 93 6.154 -0.659 1.420 1.00 0.00 C HETATM 993 C3A HEC A 93 4.781 -0.730 1.503 1.00 0.00 C HETATM 994 C4A HEC A 93 4.254 0.092 0.432 1.00 0.00 C HETATM 995 CMA HEC A 93 4.000 -1.492 2.546 1.00 0.00 C HETATM 996 CAA HEC A 93 7.198 -1.345 2.263 1.00 0.00 C HETATM 997 CBA HEC A 93 7.977 -2.415 1.505 1.00 0.00 C HETATM 998 CGA HEC A 93 9.332 -2.648 2.157 1.00 0.00 C HETATM 999 O1A HEC A 93 9.543 -3.780 2.639 1.00 0.00 O HETATM 1000 O2A HEC A 93 10.121 -1.677 2.191 1.00 0.00 O HETATM 1001 NB HEC A 93 3.269 1.959 -1.702 1.00 0.00 N HETATM 1002 C1B HEC A 93 2.515 1.233 -0.828 1.00 0.00 C HETATM 1003 C2B HEC A 93 1.143 1.558 -1.074 1.00 0.00 C HETATM 1004 C3B HEC A 93 1.124 2.614 -1.963 1.00 0.00 C HETATM 1005 C4B HEC A 93 2.483 2.827 -2.403 1.00 0.00 C HETATM 1006 CMB HEC A 93 -0.012 0.745 -0.544 1.00 0.00 C HETATM 1007 CAB HEC A 93 -0.104 3.229 -2.578 1.00 0.00 C HETATM 1008 CBB HEC A 93 -1.012 3.958 -1.582 1.00 0.00 C HETATM 1009 NC HEC A 93 5.247 3.154 -3.510 1.00 0.00 N HETATM 1010 C1C HEC A 93 4.154 3.840 -3.911 1.00 0.00 C HETATM 1011 C2C HEC A 93 4.541 4.675 -5.029 1.00 0.00 C HETATM 1012 C3C HEC A 93 5.868 4.405 -5.305 1.00 0.00 C HETATM 1013 C4C HEC A 93 6.315 3.457 -4.309 1.00 0.00 C HETATM 1014 CMC HEC A 93 3.620 5.564 -5.835 1.00 0.00 C HETATM 1015 CAC HEC A 93 6.656 4.834 -6.537 1.00 0.00 C HETATM 1016 CBC HEC A 93 6.972 6.325 -6.684 1.00 0.00 C HETATM 1017 ND HEC A 93 7.324 1.685 -2.129 1.00 0.00 N HETATM 1018 C1D HEC A 93 8.045 2.163 -3.172 1.00 0.00 C HETATM 1019 C2D HEC A 93 9.410 1.724 -3.000 1.00 0.00 C HETATM 1020 C3D HEC A 93 9.485 1.103 -1.768 1.00 0.00 C HETATM 1021 C4D HEC A 93 8.135 1.047 -1.265 1.00 0.00 C HETATM 1022 CMD HEC A 93 10.485 1.875 -4.045 1.00 0.00 C HETATM 1023 CAD HEC A 93 10.687 0.506 -1.049 1.00 0.00 C HETATM 1024 CBD HEC A 93 11.955 1.362 -0.949 1.00 0.00 C HETATM 1025 CGD HEC A 93 12.862 1.328 -2.161 1.00 0.00 C HETATM 1026 O1D HEC A 93 13.081 0.214 -2.683 1.00 0.00 O HETATM 1027 O2D HEC A 93 13.326 2.429 -2.526 1.00 0.00 O HETATM 0 HMD3 HEC A 93 10.193 1.339 -4.948 1.00 0.00 H new HETATM 0 HMD2 HEC A 93 10.620 2.931 -4.278 1.00 0.00 H new HETATM 0 HMD1 HEC A 93 11.421 1.464 -3.666 1.00 0.00 H new HETATM 0 HMC3 HEC A 93 2.841 4.957 -6.296 1.00 0.00 H new HETATM 0 HMC2 HEC A 93 3.163 6.304 -5.179 1.00 0.00 H new HETATM 0 HMC1 HEC A 93 4.192 6.072 -6.612 1.00 0.00 H new HETATM 0 HMB3 HEC A 93 0.054 -0.273 -0.927 1.00 0.00 H new HETATM 0 HMB2 HEC A 93 0.026 0.726 0.545 1.00 0.00 H new HETATM 0 HMB1 HEC A 93 -0.951 1.194 -0.866 1.00 0.00 H new HETATM 0 HMA3 HEC A 93 4.257 -2.550 2.492 1.00 0.00 H new HETATM 0 HMA2 HEC A 93 4.246 -1.109 3.536 1.00 0.00 H new HETATM 0 HMA1 HEC A 93 2.933 -1.368 2.364 1.00 0.00 H new HETATM 0 HBD2 HEC A 93 11.661 2.396 -0.766 1.00 0.00 H new HETATM 0 HBD1 HEC A 93 12.526 1.034 -0.080 1.00 0.00 H new HETATM 0 HBC3 HEC A 93 6.042 6.892 -6.723 1.00 0.00 H new HETATM 0 HBC2 HEC A 93 7.564 6.657 -5.831 1.00 0.00 H new HETATM 0 HBC1 HEC A 93 7.535 6.489 -7.603 1.00 0.00 H new HETATM 0 HBB3 HEC A 93 -1.355 3.257 -0.821 1.00 0.00 H new HETATM 0 HBB2 HEC A 93 -0.456 4.766 -1.107 1.00 0.00 H new HETATM 0 HBB1 HEC A 93 -1.872 4.371 -2.109 1.00 0.00 H new HETATM 0 HBA2 HEC A 93 7.409 -3.345 1.490 1.00 0.00 H new HETATM 0 HBA1 HEC A 93 8.113 -2.108 0.468 1.00 0.00 H new HETATM 0 HAD2 HEC A 93 10.377 0.246 -0.037 1.00 0.00 H new HETATM 0 HAD1 HEC A 93 10.950 -0.425 -1.551 1.00 0.00 H new HETATM 0 HAA2 HEC A 93 7.895 -0.599 2.644 1.00 0.00 H new HETATM 0 HAA1 HEC A 93 6.715 -1.801 3.127 1.00 0.00 H new HETATM 0 HHD HEC A 93 8.314 3.196 -5.018 1.00 0.00 H new HETATM 0 HHC HEC A 93 2.109 4.431 -3.775 1.00 0.00 H new HETATM 0 HHB HEC A 93 2.144 -0.230 0.696 1.00 0.00 H new HETATM 0 HHA HEC A 93 8.574 0.041 0.542 1.00 0.00 H new HETATM 0 H2D HEC A 93 13.907 2.297 -3.304 1.00 0.00 H new HETATM 0 H2A HEC A 93 11.032 -1.989 2.007 1.00 0.00 H new