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 55 TYR OH : rot 169:sc= 1.19 USER MOD Set 1.2: A 93 HEC O2A : rot 166:sc= 1.16 USER MOD Single : A 29 GLN : amide:sc= 0.502 K(o=0.5,f=-2.1!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,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= 0.115 USER MOD Single : A 44 SER OG : rot -38:sc= 0.662 USER MOD Single : A 50 LYS NZ :NH3+ -173:sc= 2.36 (180deg=1.99) USER MOD Single : A 54 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0.327 X(o=0.33,f=-0.12) USER MOD Single : A 68 GLN : amide:sc= 0.907 K(o=0.91,f=-3.7!) USER MOD Single : A 71 MET CE :methyl 178:sc= -0.0151 (180deg=-0.0275) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 140:sc= -0.933 (180deg=-3.07!) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HEC O2D : rot 179:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 22 -12.498 4.662 1.481 1.00 0.00 N ATOM 2 CA VAL A 22 -12.310 4.843 0.051 1.00 0.00 C ATOM 3 C VAL A 22 -11.803 3.506 -0.442 1.00 0.00 C ATOM 4 O VAL A 22 -11.061 2.832 0.264 1.00 0.00 O ATOM 5 CB VAL A 22 -11.356 5.994 -0.289 1.00 0.00 C ATOM 6 CG1 VAL A 22 -11.225 6.155 -1.810 1.00 0.00 C ATOM 7 CG2 VAL A 22 -11.861 7.306 0.325 1.00 0.00 C ATOM 0 HA VAL A 22 -13.240 5.132 -0.439 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.377 5.757 0.128 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.544 6.977 -2.032 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.834 5.233 -2.241 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.204 6.369 -2.239 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.173 8.113 0.075 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -12.850 7.536 -0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -11.919 7.202 1.408 1.00 0.00 H new ATOM 19 N ASP A 23 -12.292 3.106 -1.595 1.00 0.00 N ATOM 20 CA ASP A 23 -12.227 1.748 -2.092 1.00 0.00 C ATOM 21 C ASP A 23 -10.768 1.439 -2.409 1.00 0.00 C ATOM 22 O ASP A 23 -10.213 1.811 -3.442 1.00 0.00 O ATOM 23 CB ASP A 23 -13.120 1.650 -3.338 1.00 0.00 C ATOM 24 CG ASP A 23 -14.569 2.025 -3.034 1.00 0.00 C ATOM 25 OD1 ASP A 23 -14.753 3.113 -2.438 1.00 0.00 O ATOM 26 OD2 ASP A 23 -15.454 1.217 -3.384 1.00 0.00 O ATOM 0 H ASP A 23 -12.764 3.742 -2.237 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.584 1.022 -1.362 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.731 2.307 -4.116 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -13.083 0.634 -3.731 1.00 0.00 H new ATOM 31 N ALA A 24 -10.142 0.776 -1.441 1.00 0.00 N ATOM 32 CA ALA A 24 -8.706 0.649 -1.332 1.00 0.00 C ATOM 33 C ALA A 24 -8.079 0.032 -2.561 1.00 0.00 C ATOM 34 O ALA A 24 -7.043 0.508 -3.013 1.00 0.00 O ATOM 35 CB ALA A 24 -8.387 -0.190 -0.119 1.00 0.00 C ATOM 0 H ALA A 24 -10.643 0.300 -0.691 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.287 1.650 -1.235 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.306 -0.295 -0.023 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.785 0.294 0.773 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.839 -1.176 -0.229 1.00 0.00 H new ATOM 41 N GLU A 25 -8.690 -1.021 -3.103 1.00 0.00 N ATOM 42 CA GLU A 25 -8.165 -1.593 -4.323 1.00 0.00 C ATOM 43 C GLU A 25 -8.111 -0.507 -5.397 1.00 0.00 C ATOM 44 O GLU A 25 -7.082 -0.348 -6.032 1.00 0.00 O ATOM 45 CB GLU A 25 -8.906 -2.877 -4.722 1.00 0.00 C ATOM 46 CG GLU A 25 -9.882 -2.712 -5.887 1.00 0.00 C ATOM 47 CD GLU A 25 -10.607 -4.015 -6.204 1.00 0.00 C ATOM 48 OE1 GLU A 25 -10.070 -5.076 -5.818 1.00 0.00 O ATOM 49 OE2 GLU A 25 -11.690 -3.917 -6.818 1.00 0.00 O ATOM 0 H GLU A 25 -9.521 -1.477 -2.726 1.00 0.00 H new ATOM 0 HA GLU A 25 -7.141 -1.934 -4.173 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.171 -3.638 -4.985 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -9.454 -3.249 -3.856 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.612 -1.939 -5.644 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.341 -2.373 -6.770 1.00 0.00 H new ATOM 56 N ALA A 26 -9.168 0.296 -5.551 1.00 0.00 N ATOM 57 CA ALA A 26 -9.223 1.340 -6.565 1.00 0.00 C ATOM 58 C ALA A 26 -8.100 2.355 -6.356 1.00 0.00 C ATOM 59 O ALA A 26 -7.436 2.739 -7.316 1.00 0.00 O ATOM 60 CB ALA A 26 -10.596 2.023 -6.555 1.00 0.00 C ATOM 0 H ALA A 26 -10.007 0.236 -4.974 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.080 0.882 -7.544 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.621 2.801 -7.318 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.371 1.285 -6.763 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.773 2.469 -5.576 1.00 0.00 H new ATOM 66 N VAL A 27 -7.865 2.764 -5.101 1.00 0.00 N ATOM 67 CA VAL A 27 -6.671 3.524 -4.739 1.00 0.00 C ATOM 68 C VAL A 27 -5.459 2.777 -5.265 1.00 0.00 C ATOM 69 O VAL A 27 -4.786 3.290 -6.149 1.00 0.00 O ATOM 70 CB VAL A 27 -6.590 3.799 -3.222 1.00 0.00 C ATOM 71 CG1 VAL A 27 -5.395 4.703 -2.888 1.00 0.00 C ATOM 72 CG2 VAL A 27 -7.866 4.475 -2.703 1.00 0.00 C ATOM 0 H VAL A 27 -8.493 2.577 -4.319 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.711 4.512 -5.199 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.470 2.831 -2.736 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.362 4.880 -1.813 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.472 4.217 -3.204 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.501 5.654 -3.410 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.773 4.653 -1.632 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.010 5.425 -3.218 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.723 3.828 -2.890 1.00 0.00 H new ATOM 82 N VAL A 28 -5.145 1.583 -4.770 1.00 0.00 N ATOM 83 CA VAL A 28 -3.837 1.033 -5.031 1.00 0.00 C ATOM 84 C VAL A 28 -3.636 0.798 -6.528 1.00 0.00 C ATOM 85 O VAL A 28 -2.608 1.214 -7.068 1.00 0.00 O ATOM 86 CB VAL A 28 -3.680 -0.170 -4.108 1.00 0.00 C ATOM 87 CG1 VAL A 28 -2.414 -0.995 -4.354 1.00 0.00 C ATOM 88 CG2 VAL A 28 -3.760 0.367 -2.658 1.00 0.00 C ATOM 0 H VAL A 28 -5.762 1.000 -4.205 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.020 1.716 -4.797 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.481 -0.881 -4.311 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.382 -1.830 -3.654 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.421 -1.377 -5.375 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.536 -0.366 -4.208 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.652 -0.461 -1.957 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.960 1.089 -2.493 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.724 0.851 -2.502 1.00 0.00 H new ATOM 98 N GLN A 29 -4.675 0.277 -7.185 1.00 0.00 N ATOM 99 CA GLN A 29 -4.833 0.071 -8.619 1.00 0.00 C ATOM 100 C GLN A 29 -4.750 1.376 -9.434 1.00 0.00 C ATOM 101 O GLN A 29 -4.797 1.318 -10.660 1.00 0.00 O ATOM 102 CB GLN A 29 -6.156 -0.691 -8.874 1.00 0.00 C ATOM 103 CG GLN A 29 -6.225 -2.152 -8.371 1.00 0.00 C ATOM 104 CD GLN A 29 -4.902 -2.748 -7.888 1.00 0.00 C ATOM 105 OE1 GLN A 29 -4.526 -2.594 -6.730 1.00 0.00 O ATOM 106 NE2 GLN A 29 -4.193 -3.444 -8.771 1.00 0.00 N ATOM 0 H GLN A 29 -5.500 -0.039 -6.676 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.994 -0.530 -8.971 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.966 -0.132 -8.406 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.347 -0.691 -9.947 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.945 -2.203 -7.554 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.612 -2.777 -9.176 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.534 -3.553 -9.726 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.308 -3.869 -8.493 1.00 0.00 H new ATOM 115 N GLN A 30 -4.579 2.539 -8.794 1.00 0.00 N ATOM 116 CA GLN A 30 -4.262 3.802 -9.452 1.00 0.00 C ATOM 117 C GLN A 30 -3.215 4.657 -8.714 1.00 0.00 C ATOM 118 O GLN A 30 -2.918 5.760 -9.169 1.00 0.00 O ATOM 119 CB GLN A 30 -5.557 4.594 -9.692 1.00 0.00 C ATOM 120 CG GLN A 30 -5.687 4.901 -11.190 1.00 0.00 C ATOM 121 CD GLN A 30 -6.952 5.684 -11.508 1.00 0.00 C ATOM 122 OE1 GLN A 30 -7.850 5.189 -12.180 1.00 0.00 O ATOM 123 NE2 GLN A 30 -7.031 6.926 -11.041 1.00 0.00 N ATOM 0 H GLN A 30 -4.660 2.625 -7.781 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.795 3.550 -10.404 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.418 4.020 -9.350 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.543 5.521 -9.118 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.817 5.469 -11.520 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.689 3.967 -11.752 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.268 7.311 -10.484 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.855 7.494 -11.239 1.00 0.00 H new ATOM 132 N LYS A 31 -2.676 4.196 -7.581 1.00 0.00 N ATOM 133 CA LYS A 31 -1.754 4.954 -6.740 1.00 0.00 C ATOM 134 C LYS A 31 -0.468 4.158 -6.526 1.00 0.00 C ATOM 135 O LYS A 31 0.622 4.668 -6.776 1.00 0.00 O ATOM 136 CB LYS A 31 -2.422 5.299 -5.391 1.00 0.00 C ATOM 137 CG LYS A 31 -2.794 6.774 -5.221 1.00 0.00 C ATOM 138 CD LYS A 31 -4.118 7.086 -5.929 1.00 0.00 C ATOM 139 CE LYS A 31 -4.729 8.375 -5.364 1.00 0.00 C ATOM 140 NZ LYS A 31 -4.175 9.594 -5.978 1.00 0.00 N ATOM 0 H LYS A 31 -2.875 3.264 -7.218 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.500 5.888 -7.241 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.324 4.696 -5.283 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.748 5.013 -4.584 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.878 7.013 -4.161 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.002 7.403 -5.627 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.949 7.194 -7.000 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.813 6.257 -5.798 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.808 8.356 -5.517 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.560 8.409 -4.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.626 10.431 -5.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.149 9.632 -5.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.358 9.581 -7.002 1.00 0.00 H new ATOM 154 N CYS A 32 -0.582 2.923 -6.039 1.00 0.00 N ATOM 155 CA CYS A 32 0.560 2.151 -5.576 1.00 0.00 C ATOM 156 C CYS A 32 1.145 1.338 -6.721 1.00 0.00 C ATOM 157 O CYS A 32 2.367 1.288 -6.895 1.00 0.00 O ATOM 158 CB CYS A 32 0.151 1.239 -4.421 1.00 0.00 C ATOM 159 SG CYS A 32 -1.009 2.023 -3.253 1.00 0.00 S ATOM 0 H CYS A 32 -1.473 2.433 -5.956 1.00 0.00 H new ATOM 0 HA CYS A 32 1.325 2.838 -5.216 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.307 0.337 -4.826 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.045 0.928 -3.880 1.00 0.00 H new ATOM 164 N ILE A 33 0.266 0.741 -7.537 1.00 0.00 N ATOM 165 CA ILE A 33 0.690 -0.012 -8.709 1.00 0.00 C ATOM 166 C ILE A 33 1.617 0.824 -9.593 1.00 0.00 C ATOM 167 O ILE A 33 2.467 0.270 -10.284 1.00 0.00 O ATOM 168 CB ILE A 33 -0.503 -0.542 -9.518 1.00 0.00 C ATOM 169 CG1 ILE A 33 -1.356 0.555 -10.182 1.00 0.00 C ATOM 170 CG2 ILE A 33 -1.354 -1.492 -8.668 1.00 0.00 C ATOM 171 CD1 ILE A 33 -2.098 0.016 -11.409 1.00 0.00 C ATOM 0 H ILE A 33 -0.744 0.769 -7.400 1.00 0.00 H new ATOM 0 HA ILE A 33 1.246 -0.877 -8.348 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.078 -1.102 -10.351 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.075 0.945 -9.462 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.717 1.387 -10.477 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.194 -1.856 -9.260 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.745 -2.336 -8.345 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.730 -0.960 -7.794 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.691 0.814 -11.855 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.376 -0.351 -12.139 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.756 -0.799 -11.107 1.00 0.00 H new ATOM 183 N SER A 34 1.464 2.154 -9.536 1.00 0.00 N ATOM 184 CA SER A 34 2.290 3.116 -10.241 1.00 0.00 C ATOM 185 C SER A 34 3.786 2.827 -10.082 1.00 0.00 C ATOM 186 O SER A 34 4.546 3.182 -10.979 1.00 0.00 O ATOM 187 CB SER A 34 1.953 4.537 -9.771 1.00 0.00 C ATOM 188 OG SER A 34 2.491 5.487 -10.670 1.00 0.00 O ATOM 0 H SER A 34 0.734 2.594 -8.976 1.00 0.00 H new ATOM 0 HA SER A 34 2.067 3.028 -11.304 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.872 4.659 -9.704 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.355 4.703 -8.771 1.00 0.00 H new ATOM 0 HG SER A 34 2.269 6.391 -10.362 1.00 0.00 H new ATOM 194 N CYS A 35 4.207 2.222 -8.959 1.00 0.00 N ATOM 195 CA CYS A 35 5.574 1.734 -8.792 1.00 0.00 C ATOM 196 C CYS A 35 5.583 0.239 -8.467 1.00 0.00 C ATOM 197 O CYS A 35 6.408 -0.499 -8.998 1.00 0.00 O ATOM 198 CB CYS A 35 6.344 2.551 -7.745 1.00 0.00 C ATOM 199 SG CYS A 35 6.032 4.328 -7.982 1.00 0.00 S ATOM 0 H CYS A 35 3.608 2.061 -8.149 1.00 0.00 H new ATOM 0 HA CYS A 35 6.094 1.869 -9.740 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.039 2.251 -6.743 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.412 2.347 -7.827 1.00 0.00 H new ATOM 204 N HIS A 36 4.676 -0.231 -7.608 1.00 0.00 N ATOM 205 CA HIS A 36 4.660 -1.623 -7.178 1.00 0.00 C ATOM 206 C HIS A 36 4.220 -2.598 -8.283 1.00 0.00 C ATOM 207 O HIS A 36 4.511 -3.791 -8.187 1.00 0.00 O ATOM 208 CB HIS A 36 3.827 -1.744 -5.897 1.00 0.00 C ATOM 209 CG HIS A 36 4.504 -1.110 -4.705 1.00 0.00 C ATOM 210 ND1 HIS A 36 5.469 -1.716 -3.928 1.00 0.00 N ATOM 211 CD2 HIS A 36 4.297 0.154 -4.204 1.00 0.00 C ATOM 212 CE1 HIS A 36 5.813 -0.837 -2.972 1.00 0.00 C ATOM 213 NE2 HIS A 36 5.142 0.320 -3.099 1.00 0.00 N ATOM 0 H HIS A 36 3.939 0.341 -7.196 1.00 0.00 H new ATOM 0 HA HIS A 36 5.683 -1.926 -6.956 1.00 0.00 H new ATOM 0 HB2 HIS A 36 2.856 -1.273 -6.053 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.640 -2.797 -5.687 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.849 -2.654 -4.055 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.606 0.888 -4.593 1.00 0.00 H new ATOM 0 HE1 HIS A 36 6.539 -1.036 -2.197 1.00 0.00 H new ATOM 221 N GLY A 37 3.579 -2.107 -9.348 1.00 0.00 N ATOM 222 CA GLY A 37 3.081 -2.925 -10.447 1.00 0.00 C ATOM 223 C GLY A 37 1.669 -3.424 -10.145 1.00 0.00 C ATOM 224 O GLY A 37 1.321 -3.602 -8.982 1.00 0.00 O ATOM 0 H GLY A 37 3.391 -1.112 -9.468 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.078 -2.343 -11.369 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.746 -3.773 -10.607 1.00 0.00 H new ATOM 228 N GLY A 38 0.854 -3.634 -11.189 1.00 0.00 N ATOM 229 CA GLY A 38 -0.564 -3.991 -11.108 1.00 0.00 C ATOM 230 C GLY A 38 -0.896 -4.967 -9.976 1.00 0.00 C ATOM 231 O GLY A 38 -1.690 -4.663 -9.084 1.00 0.00 O ATOM 0 H GLY A 38 1.182 -3.556 -12.152 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -1.150 -3.082 -10.974 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.872 -4.432 -12.056 1.00 0.00 H new ATOM 235 N ASP A 39 -0.278 -6.147 -10.025 1.00 0.00 N ATOM 236 CA ASP A 39 -0.507 -7.245 -9.093 1.00 0.00 C ATOM 237 C ASP A 39 0.099 -6.984 -7.707 1.00 0.00 C ATOM 238 O ASP A 39 -0.242 -7.683 -6.746 1.00 0.00 O ATOM 239 CB ASP A 39 0.080 -8.516 -9.713 1.00 0.00 C ATOM 240 CG ASP A 39 -0.548 -8.795 -11.068 1.00 0.00 C ATOM 241 OD1 ASP A 39 -0.044 -8.189 -12.041 1.00 0.00 O ATOM 242 OD2 ASP A 39 -1.535 -9.558 -11.094 1.00 0.00 O ATOM 0 H ASP A 39 0.417 -6.369 -10.738 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.580 -7.352 -8.931 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.159 -8.408 -9.823 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.089 -9.362 -9.047 1.00 0.00 H new ATOM 247 N LEU A 40 0.997 -5.992 -7.621 1.00 0.00 N ATOM 248 CA LEU A 40 1.746 -5.564 -6.441 1.00 0.00 C ATOM 249 C LEU A 40 2.900 -6.521 -6.145 1.00 0.00 C ATOM 250 O LEU A 40 3.412 -6.576 -5.024 1.00 0.00 O ATOM 251 CB LEU A 40 0.808 -5.279 -5.260 1.00 0.00 C ATOM 252 CG LEU A 40 -0.219 -4.210 -5.683 1.00 0.00 C ATOM 253 CD1 LEU A 40 -1.644 -4.622 -5.306 1.00 0.00 C ATOM 254 CD2 LEU A 40 0.144 -2.850 -5.091 1.00 0.00 C ATOM 0 H LEU A 40 1.233 -5.429 -8.438 1.00 0.00 H new ATOM 0 HA LEU A 40 2.227 -4.607 -6.644 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.297 -6.193 -4.956 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.380 -4.932 -4.400 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.187 -4.124 -6.769 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.342 -3.846 -5.619 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.896 -5.558 -5.804 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.710 -4.756 -4.226 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.593 -2.110 -5.402 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.154 -2.918 -4.003 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.130 -2.551 -5.445 1.00 0.00 H new ATOM 266 N THR A 41 3.338 -7.223 -7.195 1.00 0.00 N ATOM 267 CA THR A 41 4.435 -8.169 -7.226 1.00 0.00 C ATOM 268 C THR A 41 5.796 -7.468 -7.216 1.00 0.00 C ATOM 269 O THR A 41 6.812 -8.140 -7.067 1.00 0.00 O ATOM 270 CB THR A 41 4.260 -9.001 -8.502 1.00 0.00 C ATOM 271 OG1 THR A 41 3.899 -8.134 -9.563 1.00 0.00 O ATOM 272 CG2 THR A 41 3.133 -10.024 -8.324 1.00 0.00 C ATOM 0 H THR A 41 2.895 -7.131 -8.109 1.00 0.00 H new ATOM 0 HA THR A 41 4.415 -8.798 -6.336 1.00 0.00 H new ATOM 0 HB THR A 41 5.194 -9.520 -8.715 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.786 -8.654 -10.386 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.022 -10.606 -9.239 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.375 -10.691 -7.497 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.200 -9.503 -8.110 1.00 0.00 H new ATOM 280 N GLY A 42 5.835 -6.139 -7.369 1.00 0.00 N ATOM 281 CA GLY A 42 7.037 -5.358 -7.149 1.00 0.00 C ATOM 282 C GLY A 42 7.772 -5.071 -8.453 1.00 0.00 C ATOM 283 O GLY A 42 8.738 -5.752 -8.785 1.00 0.00 O ATOM 0 H GLY A 42 5.027 -5.583 -7.650 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.776 -4.417 -6.664 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.699 -5.894 -6.469 1.00 0.00 H new ATOM 287 N ALA A 43 7.313 -4.058 -9.195 1.00 0.00 N ATOM 288 CA ALA A 43 7.960 -3.626 -10.430 1.00 0.00 C ATOM 289 C ALA A 43 9.139 -2.685 -10.137 1.00 0.00 C ATOM 290 O ALA A 43 10.294 -3.099 -10.179 1.00 0.00 O ATOM 291 CB ALA A 43 6.917 -3.003 -11.365 1.00 0.00 C ATOM 0 H ALA A 43 6.483 -3.517 -8.953 1.00 0.00 H new ATOM 0 HA ALA A 43 8.386 -4.490 -10.940 1.00 0.00 H new ATOM 0 HB1 ALA A 43 7.401 -2.681 -12.287 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.149 -3.741 -11.597 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.458 -2.143 -10.877 1.00 0.00 H new ATOM 297 N SER A 44 8.852 -1.413 -9.852 1.00 0.00 N ATOM 298 CA SER A 44 9.828 -0.371 -9.527 1.00 0.00 C ATOM 299 C SER A 44 10.025 -0.238 -8.011 1.00 0.00 C ATOM 300 O SER A 44 10.708 0.680 -7.558 1.00 0.00 O ATOM 301 CB SER A 44 9.373 0.965 -10.131 1.00 0.00 C ATOM 302 OG SER A 44 10.370 1.953 -9.957 1.00 0.00 O ATOM 0 H SER A 44 7.893 -1.067 -9.841 1.00 0.00 H new ATOM 0 HA SER A 44 10.789 -0.654 -9.956 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.161 0.837 -11.192 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.446 1.288 -9.657 1.00 0.00 H new ATOM 0 HG SER A 44 10.789 1.844 -9.078 1.00 0.00 H new ATOM 308 N ALA A 45 9.356 -1.085 -7.232 1.00 0.00 N ATOM 309 CA ALA A 45 9.329 -1.103 -5.782 1.00 0.00 C ATOM 310 C ALA A 45 9.235 -2.581 -5.401 1.00 0.00 C ATOM 311 O ALA A 45 8.909 -3.383 -6.277 1.00 0.00 O ATOM 312 CB ALA A 45 8.099 -0.305 -5.349 1.00 0.00 C ATOM 0 H ALA A 45 8.780 -1.826 -7.631 1.00 0.00 H new ATOM 0 HA ALA A 45 10.201 -0.659 -5.301 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.038 -0.292 -4.261 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.179 0.717 -5.720 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.201 -0.770 -5.757 1.00 0.00 H new ATOM 318 N PRO A 46 9.526 -2.985 -4.156 1.00 0.00 N ATOM 319 CA PRO A 46 9.424 -4.380 -3.760 1.00 0.00 C ATOM 320 C PRO A 46 7.974 -4.867 -3.818 1.00 0.00 C ATOM 321 O PRO A 46 7.032 -4.074 -3.905 1.00 0.00 O ATOM 322 CB PRO A 46 10.000 -4.453 -2.342 1.00 0.00 C ATOM 323 CG PRO A 46 9.768 -3.042 -1.807 1.00 0.00 C ATOM 324 CD PRO A 46 9.980 -2.172 -3.045 1.00 0.00 C ATOM 0 HA PRO A 46 9.975 -5.033 -4.437 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.491 -5.203 -1.737 1.00 0.00 H new ATOM 0 HB3 PRO A 46 11.058 -4.714 -2.349 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.765 -2.925 -1.397 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.469 -2.791 -1.011 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.413 -1.244 -2.977 1.00 0.00 H new ATOM 0 HD3 PRO A 46 11.029 -1.897 -3.160 1.00 0.00 H new ATOM 332 N ALA A 47 7.813 -6.192 -3.769 1.00 0.00 N ATOM 333 CA ALA A 47 6.513 -6.836 -3.753 1.00 0.00 C ATOM 334 C ALA A 47 5.792 -6.455 -2.468 1.00 0.00 C ATOM 335 O ALA A 47 6.294 -6.750 -1.384 1.00 0.00 O ATOM 336 CB ALA A 47 6.679 -8.357 -3.833 1.00 0.00 C ATOM 0 H ALA A 47 8.594 -6.847 -3.739 1.00 0.00 H new ATOM 0 HA ALA A 47 5.929 -6.507 -4.613 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.698 -8.831 -3.820 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.197 -8.618 -4.756 1.00 0.00 H new ATOM 0 HB3 ALA A 47 7.261 -8.705 -2.980 1.00 0.00 H new ATOM 342 N ILE A 48 4.630 -5.810 -2.583 1.00 0.00 N ATOM 343 CA ILE A 48 3.796 -5.501 -1.429 1.00 0.00 C ATOM 344 C ILE A 48 2.456 -6.229 -1.489 1.00 0.00 C ATOM 345 O ILE A 48 1.686 -6.130 -0.543 1.00 0.00 O ATOM 346 CB ILE A 48 3.764 -3.992 -1.087 1.00 0.00 C ATOM 347 CG1 ILE A 48 3.106 -3.064 -2.111 1.00 0.00 C ATOM 348 CG2 ILE A 48 5.199 -3.508 -0.855 1.00 0.00 C ATOM 349 CD1 ILE A 48 1.583 -3.037 -1.975 1.00 0.00 C ATOM 0 H ILE A 48 4.246 -5.491 -3.473 1.00 0.00 H new ATOM 0 HA ILE A 48 4.271 -5.917 -0.541 1.00 0.00 H new ATOM 0 HB ILE A 48 3.132 -3.929 -0.201 1.00 0.00 H new ATOM 0 HG12 ILE A 48 3.498 -2.054 -1.987 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.373 -3.389 -3.117 1.00 0.00 H new ATOM 0 HG21 ILE A 48 5.190 -2.445 -0.613 1.00 0.00 H new ATOM 0 HG22 ILE A 48 5.642 -4.064 -0.029 1.00 0.00 H new ATOM 0 HG23 ILE A 48 5.788 -3.669 -1.758 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.163 -2.365 -2.723 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.186 -4.041 -2.126 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.313 -2.686 -0.979 1.00 0.00 H new ATOM 361 N ASP A 49 2.197 -7.053 -2.515 1.00 0.00 N ATOM 362 CA ASP A 49 1.063 -7.978 -2.504 1.00 0.00 C ATOM 363 C ASP A 49 0.982 -8.760 -1.180 1.00 0.00 C ATOM 364 O ASP A 49 -0.098 -8.954 -0.630 1.00 0.00 O ATOM 365 CB ASP A 49 1.121 -8.931 -3.714 1.00 0.00 C ATOM 366 CG ASP A 49 1.788 -10.260 -3.413 1.00 0.00 C ATOM 367 OD1 ASP A 49 3.032 -10.260 -3.329 1.00 0.00 O ATOM 368 OD2 ASP A 49 1.032 -11.241 -3.197 1.00 0.00 O ATOM 0 H ASP A 49 2.762 -7.095 -3.363 1.00 0.00 H new ATOM 0 HA ASP A 49 0.152 -7.385 -2.585 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.107 -9.116 -4.069 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.658 -8.441 -4.526 1.00 0.00 H new ATOM 373 N LYS A 50 2.144 -9.177 -0.670 1.00 0.00 N ATOM 374 CA LYS A 50 2.305 -9.971 0.542 1.00 0.00 C ATOM 375 C LYS A 50 2.533 -9.083 1.760 1.00 0.00 C ATOM 376 O LYS A 50 2.764 -9.600 2.849 1.00 0.00 O ATOM 377 CB LYS A 50 3.462 -10.972 0.369 1.00 0.00 C ATOM 378 CG LYS A 50 3.085 -12.101 -0.594 1.00 0.00 C ATOM 379 CD LYS A 50 2.245 -13.207 0.064 1.00 0.00 C ATOM 380 CE LYS A 50 1.535 -14.051 -1.005 1.00 0.00 C ATOM 381 NZ LYS A 50 0.415 -13.320 -1.639 1.00 0.00 N ATOM 0 H LYS A 50 3.036 -8.958 -1.114 1.00 0.00 H new ATOM 0 HA LYS A 50 1.383 -10.527 0.711 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.343 -10.451 -0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.729 -11.393 1.338 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.529 -11.683 -1.433 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.995 -12.540 -1.002 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.886 -13.845 0.673 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.508 -12.763 0.734 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.254 -14.346 -1.770 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.158 -14.968 -0.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.109 -13.963 -2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.224 -12.958 -0.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.790 -12.524 -2.194 1.00 0.00 H new ATOM 395 N ALA A 51 2.504 -7.756 1.613 1.00 0.00 N ATOM 396 CA ALA A 51 2.756 -6.862 2.728 1.00 0.00 C ATOM 397 C ALA A 51 1.806 -7.143 3.884 1.00 0.00 C ATOM 398 O ALA A 51 2.225 -7.057 5.028 1.00 0.00 O ATOM 399 CB ALA A 51 2.685 -5.407 2.287 1.00 0.00 C ATOM 0 H ALA A 51 2.308 -7.284 0.730 1.00 0.00 H new ATOM 0 HA ALA A 51 3.768 -7.048 3.086 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.877 -4.758 3.141 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.433 -5.224 1.516 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.693 -5.196 1.887 1.00 0.00 H new ATOM 405 N GLY A 52 0.553 -7.526 3.619 1.00 0.00 N ATOM 406 CA GLY A 52 -0.324 -7.955 4.692 1.00 0.00 C ATOM 407 C GLY A 52 0.186 -9.193 5.440 1.00 0.00 C ATOM 408 O GLY A 52 -0.125 -9.370 6.614 1.00 0.00 O ATOM 0 H GLY A 52 0.137 -7.545 2.688 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.445 -7.136 5.401 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.310 -8.169 4.281 1.00 0.00 H new ATOM 412 N ALA A 53 0.896 -10.101 4.762 1.00 0.00 N ATOM 413 CA ALA A 53 1.515 -11.251 5.421 1.00 0.00 C ATOM 414 C ALA A 53 2.776 -10.822 6.171 1.00 0.00 C ATOM 415 O ALA A 53 2.996 -11.236 7.306 1.00 0.00 O ATOM 416 CB ALA A 53 1.836 -12.363 4.414 1.00 0.00 C ATOM 0 H ALA A 53 1.055 -10.060 3.755 1.00 0.00 H new ATOM 0 HA ALA A 53 0.801 -11.651 6.141 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.295 -13.204 4.934 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.916 -12.693 3.931 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.525 -11.983 3.660 1.00 0.00 H new ATOM 422 N ASN A 54 3.623 -10.027 5.517 1.00 0.00 N ATOM 423 CA ASN A 54 4.946 -9.682 6.030 1.00 0.00 C ATOM 424 C ASN A 54 4.851 -8.673 7.175 1.00 0.00 C ATOM 425 O ASN A 54 5.602 -8.754 8.143 1.00 0.00 O ATOM 426 CB ASN A 54 5.810 -9.101 4.902 1.00 0.00 C ATOM 427 CG ASN A 54 6.066 -10.092 3.767 1.00 0.00 C ATOM 428 OD1 ASN A 54 6.096 -11.301 3.971 1.00 0.00 O ATOM 429 ND2 ASN A 54 6.253 -9.593 2.548 1.00 0.00 N ATOM 0 H ASN A 54 3.409 -9.604 4.614 1.00 0.00 H new ATOM 0 HA ASN A 54 5.406 -10.593 6.413 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.321 -8.215 4.498 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.765 -8.777 5.315 1.00 0.00 H new ATOM 0 HD21 ASN A 54 6.425 -10.219 1.761 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.224 -8.584 2.400 1.00 0.00 H new ATOM 436 N TYR A 55 3.957 -7.698 7.024 1.00 0.00 N ATOM 437 CA TYR A 55 3.733 -6.555 7.901 1.00 0.00 C ATOM 438 C TYR A 55 2.256 -6.553 8.303 1.00 0.00 C ATOM 439 O TYR A 55 1.523 -7.473 7.952 1.00 0.00 O ATOM 440 CB TYR A 55 4.132 -5.261 7.175 1.00 0.00 C ATOM 441 CG TYR A 55 5.538 -5.231 6.596 1.00 0.00 C ATOM 442 CD1 TYR A 55 6.620 -5.800 7.296 1.00 0.00 C ATOM 443 CD2 TYR A 55 5.776 -4.569 5.376 1.00 0.00 C ATOM 444 CE1 TYR A 55 7.909 -5.783 6.740 1.00 0.00 C ATOM 445 CE2 TYR A 55 7.074 -4.523 4.839 1.00 0.00 C ATOM 446 CZ TYR A 55 8.142 -5.135 5.518 1.00 0.00 C ATOM 447 OH TYR A 55 9.403 -5.115 5.002 1.00 0.00 O ATOM 0 H TYR A 55 3.324 -7.687 6.225 1.00 0.00 H new ATOM 0 HA TYR A 55 4.345 -6.621 8.801 1.00 0.00 H new ATOM 0 HB2 TYR A 55 3.423 -5.088 6.366 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.029 -4.430 7.872 1.00 0.00 H new ATOM 0 HD1 TYR A 55 6.457 -6.251 8.264 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.959 -4.096 4.852 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.724 -6.270 7.255 1.00 0.00 H new ATOM 0 HE2 TYR A 55 7.251 -4.016 3.902 1.00 0.00 H new ATOM 0 HH TYR A 55 9.373 -4.788 4.078 1.00 0.00 H new ATOM 457 N SER A 56 1.812 -5.562 9.078 1.00 0.00 N ATOM 458 CA SER A 56 0.413 -5.421 9.469 1.00 0.00 C ATOM 459 C SER A 56 -0.123 -4.057 9.039 1.00 0.00 C ATOM 460 O SER A 56 0.633 -3.202 8.571 1.00 0.00 O ATOM 461 CB SER A 56 0.273 -5.685 10.972 1.00 0.00 C ATOM 462 OG SER A 56 0.600 -7.041 11.218 1.00 0.00 O ATOM 0 H SER A 56 2.418 -4.832 9.453 1.00 0.00 H new ATOM 0 HA SER A 56 -0.200 -6.162 8.957 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.934 -5.027 11.536 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.744 -5.474 11.301 1.00 0.00 H new ATOM 0 HG SER A 56 0.518 -7.229 12.176 1.00 0.00 H new ATOM 468 N GLU A 57 -1.445 -3.890 9.143 1.00 0.00 N ATOM 469 CA GLU A 57 -2.149 -2.734 8.618 1.00 0.00 C ATOM 470 C GLU A 57 -1.517 -1.437 9.147 1.00 0.00 C ATOM 471 O GLU A 57 -1.242 -0.535 8.361 1.00 0.00 O ATOM 472 CB GLU A 57 -3.666 -2.906 8.837 1.00 0.00 C ATOM 473 CG GLU A 57 -4.132 -2.826 10.297 1.00 0.00 C ATOM 474 CD GLU A 57 -4.702 -1.446 10.605 1.00 0.00 C ATOM 475 OE1 GLU A 57 -5.828 -1.193 10.125 1.00 0.00 O ATOM 476 OE2 GLU A 57 -3.997 -0.668 11.278 1.00 0.00 O ATOM 0 H GLU A 57 -2.056 -4.566 9.601 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.038 -2.653 7.537 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.188 -2.140 8.264 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.968 -3.871 8.429 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -4.889 -3.588 10.485 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.295 -3.037 10.963 1.00 0.00 H new ATOM 483 N GLU A 58 -1.174 -1.389 10.436 1.00 0.00 N ATOM 484 CA GLU A 58 -0.489 -0.265 11.061 1.00 0.00 C ATOM 485 C GLU A 58 0.775 0.167 10.296 1.00 0.00 C ATOM 486 O GLU A 58 0.903 1.319 9.881 1.00 0.00 O ATOM 487 CB GLU A 58 -0.209 -0.627 12.529 1.00 0.00 C ATOM 488 CG GLU A 58 0.496 -1.984 12.735 1.00 0.00 C ATOM 489 CD GLU A 58 -0.342 -2.943 13.563 1.00 0.00 C ATOM 490 OE1 GLU A 58 -1.118 -3.678 12.914 1.00 0.00 O ATOM 491 OE2 GLU A 58 -0.186 -2.928 14.802 1.00 0.00 O ATOM 0 H GLU A 58 -1.371 -2.150 11.086 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.134 0.613 11.026 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.405 0.157 12.972 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -1.153 -0.637 13.073 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.708 -2.433 11.765 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.455 -1.823 13.228 1.00 0.00 H new ATOM 498 N GLU A 59 1.704 -0.768 10.088 1.00 0.00 N ATOM 499 CA GLU A 59 2.971 -0.553 9.411 1.00 0.00 C ATOM 500 C GLU A 59 2.705 0.009 8.014 1.00 0.00 C ATOM 501 O GLU A 59 3.291 1.006 7.596 1.00 0.00 O ATOM 502 CB GLU A 59 3.706 -1.903 9.321 1.00 0.00 C ATOM 503 CG GLU A 59 4.073 -2.483 10.695 1.00 0.00 C ATOM 504 CD GLU A 59 5.188 -1.684 11.359 1.00 0.00 C ATOM 505 OE1 GLU A 59 6.335 -1.832 10.888 1.00 0.00 O ATOM 506 OE2 GLU A 59 4.874 -0.945 12.316 1.00 0.00 O ATOM 0 H GLU A 59 1.583 -1.731 10.401 1.00 0.00 H new ATOM 0 HA GLU A 59 3.588 0.159 9.959 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.078 -2.617 8.788 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.615 -1.776 8.732 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.193 -2.484 11.338 1.00 0.00 H new ATOM 0 HG3 GLU A 59 4.386 -3.521 10.581 1.00 0.00 H new ATOM 513 N ILE A 60 1.799 -0.649 7.289 1.00 0.00 N ATOM 514 CA ILE A 60 1.476 -0.301 5.915 1.00 0.00 C ATOM 515 C ILE A 60 0.912 1.119 5.887 1.00 0.00 C ATOM 516 O ILE A 60 1.388 1.954 5.124 1.00 0.00 O ATOM 517 CB ILE A 60 0.507 -1.338 5.322 1.00 0.00 C ATOM 518 CG1 ILE A 60 1.201 -2.707 5.198 1.00 0.00 C ATOM 519 CG2 ILE A 60 -0.034 -0.883 3.958 1.00 0.00 C ATOM 520 CD1 ILE A 60 0.198 -3.861 5.113 1.00 0.00 C ATOM 0 H ILE A 60 1.268 -1.443 7.646 1.00 0.00 H new ATOM 0 HA ILE A 60 2.370 -0.319 5.292 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.341 -1.433 6.000 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.834 -2.712 4.310 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.855 -2.859 6.056 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.716 -1.638 3.567 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.566 0.061 4.074 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.796 -0.748 3.264 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.736 -4.805 5.027 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.418 -3.875 6.012 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.439 -3.725 4.239 1.00 0.00 H new ATOM 532 N LEU A 61 -0.085 1.395 6.728 1.00 0.00 N ATOM 533 CA LEU A 61 -0.703 2.704 6.863 1.00 0.00 C ATOM 534 C LEU A 61 0.368 3.766 7.037 1.00 0.00 C ATOM 535 O LEU A 61 0.431 4.733 6.271 1.00 0.00 O ATOM 536 CB LEU A 61 -1.627 2.713 8.087 1.00 0.00 C ATOM 537 CG LEU A 61 -2.343 4.053 8.321 1.00 0.00 C ATOM 538 CD1 LEU A 61 -3.040 4.547 7.055 1.00 0.00 C ATOM 539 CD2 LEU A 61 -3.372 3.885 9.444 1.00 0.00 C ATOM 0 H LEU A 61 -0.492 0.694 7.347 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.282 2.918 5.964 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.375 1.929 7.970 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.042 2.466 8.973 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.596 4.795 8.601 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.535 5.496 7.259 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.303 4.685 6.264 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.780 3.813 6.737 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -3.883 4.833 9.614 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -4.101 3.126 9.159 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.865 3.577 10.359 1.00 0.00 H new ATOM 551 N ASP A 62 1.207 3.573 8.057 1.00 0.00 N ATOM 552 CA ASP A 62 2.196 4.583 8.374 1.00 0.00 C ATOM 553 C ASP A 62 3.129 4.752 7.181 1.00 0.00 C ATOM 554 O ASP A 62 3.423 5.872 6.779 1.00 0.00 O ATOM 555 CB ASP A 62 2.942 4.257 9.669 1.00 0.00 C ATOM 556 CG ASP A 62 3.693 5.487 10.167 1.00 0.00 C ATOM 557 OD1 ASP A 62 3.020 6.508 10.443 1.00 0.00 O ATOM 558 OD2 ASP A 62 4.937 5.414 10.222 1.00 0.00 O ATOM 0 H ASP A 62 1.217 2.749 8.657 1.00 0.00 H new ATOM 0 HA ASP A 62 1.699 5.535 8.559 1.00 0.00 H new ATOM 0 HB2 ASP A 62 2.237 3.920 10.429 1.00 0.00 H new ATOM 0 HB3 ASP A 62 3.642 3.439 9.498 1.00 0.00 H new ATOM 563 N ILE A 63 3.520 3.651 6.541 1.00 0.00 N ATOM 564 CA ILE A 63 4.394 3.693 5.377 1.00 0.00 C ATOM 565 C ILE A 63 3.737 4.442 4.214 1.00 0.00 C ATOM 566 O ILE A 63 4.406 5.204 3.525 1.00 0.00 O ATOM 567 CB ILE A 63 4.848 2.266 5.013 1.00 0.00 C ATOM 568 CG1 ILE A 63 6.052 1.900 5.900 1.00 0.00 C ATOM 569 CG2 ILE A 63 5.177 2.118 3.524 1.00 0.00 C ATOM 570 CD1 ILE A 63 6.506 0.444 5.755 1.00 0.00 C ATOM 0 H ILE A 63 3.239 2.710 6.816 1.00 0.00 H new ATOM 0 HA ILE A 63 5.292 4.262 5.617 1.00 0.00 H new ATOM 0 HB ILE A 63 4.027 1.574 5.200 1.00 0.00 H new ATOM 0 HG12 ILE A 63 6.886 2.557 5.654 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.794 2.089 6.942 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.491 1.094 3.321 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.292 2.350 2.931 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.982 2.804 3.259 1.00 0.00 H new ATOM 0 HD11 ILE A 63 7.358 0.261 6.410 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.688 -0.221 6.030 1.00 0.00 H new ATOM 0 HD13 ILE A 63 6.796 0.255 4.722 1.00 0.00 H new ATOM 582 N ILE A 64 2.438 4.266 3.970 1.00 0.00 N ATOM 583 CA ILE A 64 1.751 5.022 2.927 1.00 0.00 C ATOM 584 C ILE A 64 1.860 6.515 3.222 1.00 0.00 C ATOM 585 O ILE A 64 2.239 7.312 2.360 1.00 0.00 O ATOM 586 CB ILE A 64 0.285 4.572 2.822 1.00 0.00 C ATOM 587 CG1 ILE A 64 0.243 3.134 2.296 1.00 0.00 C ATOM 588 CG2 ILE A 64 -0.507 5.503 1.892 1.00 0.00 C ATOM 589 CD1 ILE A 64 -1.145 2.523 2.478 1.00 0.00 C ATOM 0 H ILE A 64 1.845 3.610 4.478 1.00 0.00 H new ATOM 0 HA ILE A 64 2.223 4.829 1.964 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.175 4.617 3.809 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.514 3.121 1.240 1.00 0.00 H new ATOM 0 HG13 ILE A 64 0.982 2.529 2.822 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -1.541 5.165 1.833 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -0.479 6.519 2.285 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -0.063 5.487 0.897 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -1.146 1.502 2.096 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -1.403 2.514 3.537 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.878 3.116 1.931 1.00 0.00 H new ATOM 601 N LEU A 65 1.505 6.888 4.449 1.00 0.00 N ATOM 602 CA LEU A 65 1.509 8.277 4.868 1.00 0.00 C ATOM 603 C LEU A 65 2.932 8.862 4.819 1.00 0.00 C ATOM 604 O LEU A 65 3.115 9.992 4.374 1.00 0.00 O ATOM 605 CB LEU A 65 0.895 8.366 6.269 1.00 0.00 C ATOM 606 CG LEU A 65 -0.598 7.972 6.329 1.00 0.00 C ATOM 607 CD1 LEU A 65 -0.953 7.590 7.769 1.00 0.00 C ATOM 608 CD2 LEU A 65 -1.483 9.144 5.899 1.00 0.00 C ATOM 0 H LEU A 65 1.208 6.235 5.174 1.00 0.00 H new ATOM 0 HA LEU A 65 0.908 8.876 4.183 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.458 7.720 6.942 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.006 9.385 6.639 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.768 7.133 5.654 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.005 7.310 7.822 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.337 6.748 8.084 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.770 8.440 8.427 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.530 8.846 5.948 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.315 9.990 6.565 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.235 9.431 4.877 1.00 0.00 H new ATOM 620 N ASN A 66 3.934 8.099 5.268 1.00 0.00 N ATOM 621 CA ASN A 66 5.300 8.566 5.514 1.00 0.00 C ATOM 622 C ASN A 66 6.202 8.387 4.296 1.00 0.00 C ATOM 623 O ASN A 66 6.922 9.308 3.921 1.00 0.00 O ATOM 624 CB ASN A 66 5.926 7.808 6.694 1.00 0.00 C ATOM 625 CG ASN A 66 5.449 8.319 8.052 1.00 0.00 C ATOM 626 OD1 ASN A 66 6.157 9.062 8.726 1.00 0.00 O ATOM 627 ND2 ASN A 66 4.250 7.916 8.451 1.00 0.00 N ATOM 0 H ASN A 66 3.811 7.108 5.476 1.00 0.00 H new ATOM 0 HA ASN A 66 5.225 9.630 5.740 1.00 0.00 H new ATOM 0 HB2 ASN A 66 5.686 6.748 6.606 1.00 0.00 H new ATOM 0 HB3 ASN A 66 7.011 7.895 6.640 1.00 0.00 H new ATOM 0 HD21 ASN A 66 3.882 8.224 9.351 1.00 0.00 H new ATOM 0 HD22 ASN A 66 3.696 7.298 7.858 1.00 0.00 H new ATOM 634 N GLY A 67 6.213 7.181 3.727 1.00 0.00 N ATOM 635 CA GLY A 67 7.152 6.722 2.716 1.00 0.00 C ATOM 636 C GLY A 67 7.882 5.466 3.206 1.00 0.00 C ATOM 637 O GLY A 67 7.502 4.860 4.206 1.00 0.00 O ATOM 0 H GLY A 67 5.530 6.465 3.975 1.00 0.00 H new ATOM 0 HA2 GLY A 67 6.622 6.505 1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 67 7.874 7.508 2.495 1.00 0.00 H new ATOM 641 N GLN A 68 8.943 5.095 2.490 1.00 0.00 N ATOM 642 CA GLN A 68 9.871 4.003 2.761 1.00 0.00 C ATOM 643 C GLN A 68 11.011 4.233 1.771 1.00 0.00 C ATOM 644 O GLN A 68 10.717 4.380 0.591 1.00 0.00 O ATOM 645 CB GLN A 68 9.258 2.614 2.452 1.00 0.00 C ATOM 646 CG GLN A 68 10.318 1.503 2.423 1.00 0.00 C ATOM 647 CD GLN A 68 11.034 1.196 3.728 1.00 0.00 C ATOM 648 OE1 GLN A 68 11.489 2.092 4.432 1.00 0.00 O ATOM 649 NE2 GLN A 68 11.201 -0.089 4.017 1.00 0.00 N ATOM 0 H GLN A 68 9.194 5.593 1.636 1.00 0.00 H new ATOM 0 HA GLN A 68 10.161 4.000 3.812 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.506 2.376 3.204 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.747 2.651 1.490 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.839 0.587 2.076 1.00 0.00 H new ATOM 0 HG3 GLN A 68 11.069 1.771 1.680 1.00 0.00 H new ATOM 0 HE21 GLN A 68 10.807 -0.805 3.406 1.00 0.00 H new ATOM 0 HE22 GLN A 68 11.723 -0.361 4.850 1.00 0.00 H new ATOM 658 N GLY A 69 12.280 4.217 2.184 1.00 0.00 N ATOM 659 CA GLY A 69 13.409 4.343 1.259 1.00 0.00 C ATOM 660 C GLY A 69 13.194 5.428 0.189 1.00 0.00 C ATOM 661 O GLY A 69 13.143 6.609 0.525 1.00 0.00 O ATOM 0 H GLY A 69 12.553 4.117 3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 69 14.311 4.573 1.826 1.00 0.00 H new ATOM 0 HA3 GLY A 69 13.577 3.385 0.768 1.00 0.00 H new ATOM 665 N GLY A 70 13.051 5.044 -1.088 1.00 0.00 N ATOM 666 CA GLY A 70 12.842 5.973 -2.196 1.00 0.00 C ATOM 667 C GLY A 70 11.373 6.360 -2.427 1.00 0.00 C ATOM 668 O GLY A 70 11.091 7.256 -3.220 1.00 0.00 O ATOM 0 H GLY A 70 13.078 4.067 -1.378 1.00 0.00 H new ATOM 0 HA2 GLY A 70 13.419 6.879 -2.010 1.00 0.00 H new ATOM 0 HA3 GLY A 70 13.236 5.526 -3.109 1.00 0.00 H new ATOM 672 N MET A 71 10.425 5.685 -1.773 1.00 0.00 N ATOM 673 CA MET A 71 8.998 5.968 -1.873 1.00 0.00 C ATOM 674 C MET A 71 8.715 7.364 -1.308 1.00 0.00 C ATOM 675 O MET A 71 9.077 7.619 -0.160 1.00 0.00 O ATOM 676 CB MET A 71 8.249 4.909 -1.062 1.00 0.00 C ATOM 677 CG MET A 71 6.725 4.968 -1.122 1.00 0.00 C ATOM 678 SD MET A 71 5.981 3.536 -0.291 1.00 0.00 S ATOM 679 CE MET A 71 4.427 4.268 0.275 1.00 0.00 C ATOM 0 H MET A 71 10.637 4.909 -1.146 1.00 0.00 H new ATOM 0 HA MET A 71 8.671 5.941 -2.912 1.00 0.00 H new ATOM 0 HB2 MET A 71 8.568 3.925 -1.406 1.00 0.00 H new ATOM 0 HB3 MET A 71 8.555 4.996 -0.019 1.00 0.00 H new ATOM 0 HG2 MET A 71 6.375 5.887 -0.652 1.00 0.00 H new ATOM 0 HG3 MET A 71 6.400 4.998 -2.162 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.829 3.508 0.778 1.00 0.00 H new ATOM 0 HE2 MET A 71 4.639 5.081 0.969 1.00 0.00 H new ATOM 0 HE3 MET A 71 3.875 4.656 -0.581 1.00 0.00 H new ATOM 689 N PRO A 72 8.051 8.257 -2.061 1.00 0.00 N ATOM 690 CA PRO A 72 7.868 9.646 -1.667 1.00 0.00 C ATOM 691 C PRO A 72 6.989 9.794 -0.425 1.00 0.00 C ATOM 692 O PRO A 72 7.208 10.696 0.377 1.00 0.00 O ATOM 693 CB PRO A 72 7.275 10.356 -2.890 1.00 0.00 C ATOM 694 CG PRO A 72 6.611 9.231 -3.682 1.00 0.00 C ATOM 695 CD PRO A 72 7.514 8.034 -3.392 1.00 0.00 C ATOM 0 HA PRO A 72 8.818 10.094 -1.376 1.00 0.00 H new ATOM 0 HB2 PRO A 72 6.553 11.119 -2.598 1.00 0.00 H new ATOM 0 HB3 PRO A 72 8.047 10.855 -3.476 1.00 0.00 H new ATOM 0 HG2 PRO A 72 5.587 9.054 -3.353 1.00 0.00 H new ATOM 0 HG3 PRO A 72 6.569 9.457 -4.747 1.00 0.00 H new ATOM 0 HD2 PRO A 72 6.952 7.101 -3.436 1.00 0.00 H new ATOM 0 HD3 PRO A 72 8.314 7.960 -4.129 1.00 0.00 H new ATOM 703 N GLY A 73 5.988 8.924 -0.280 1.00 0.00 N ATOM 704 CA GLY A 73 5.059 8.971 0.834 1.00 0.00 C ATOM 705 C GLY A 73 3.933 9.968 0.574 1.00 0.00 C ATOM 706 O GLY A 73 3.993 10.781 -0.346 1.00 0.00 O ATOM 0 H GLY A 73 5.804 8.167 -0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 73 4.638 7.980 1.002 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.592 9.249 1.743 1.00 0.00 H new ATOM 710 N GLY A 74 2.866 9.861 1.364 1.00 0.00 N ATOM 711 CA GLY A 74 1.713 10.749 1.289 1.00 0.00 C ATOM 712 C GLY A 74 0.945 10.585 -0.025 1.00 0.00 C ATOM 713 O GLY A 74 0.164 11.454 -0.404 1.00 0.00 O ATOM 0 H GLY A 74 2.779 9.144 2.084 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.045 10.547 2.126 1.00 0.00 H new ATOM 0 HA3 GLY A 74 2.045 11.783 1.388 1.00 0.00 H new ATOM 717 N ILE A 75 1.147 9.453 -0.706 1.00 0.00 N ATOM 718 CA ILE A 75 0.496 9.115 -1.965 1.00 0.00 C ATOM 719 C ILE A 75 -1.012 8.974 -1.765 1.00 0.00 C ATOM 720 O ILE A 75 -1.787 9.211 -2.693 1.00 0.00 O ATOM 721 CB ILE A 75 1.121 7.814 -2.493 1.00 0.00 C ATOM 722 CG1 ILE A 75 2.586 8.063 -2.888 1.00 0.00 C ATOM 723 CG2 ILE A 75 0.361 7.228 -3.689 1.00 0.00 C ATOM 724 CD1 ILE A 75 3.507 7.090 -2.149 1.00 0.00 C ATOM 0 H ILE A 75 1.788 8.728 -0.383 1.00 0.00 H new ATOM 0 HA ILE A 75 0.646 9.909 -2.697 1.00 0.00 H new ATOM 0 HB ILE A 75 1.062 7.084 -1.685 1.00 0.00 H new ATOM 0 HG12 ILE A 75 2.705 7.941 -3.965 1.00 0.00 H new ATOM 0 HG13 ILE A 75 2.864 9.090 -2.651 1.00 0.00 H new ATOM 0 HG21 ILE A 75 0.850 6.311 -4.017 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -0.665 7.007 -3.395 1.00 0.00 H new ATOM 0 HG23 ILE A 75 0.357 7.949 -4.506 1.00 0.00 H new ATOM 0 HD11 ILE A 75 4.541 7.277 -2.438 1.00 0.00 H new ATOM 0 HD12 ILE A 75 3.399 7.232 -1.074 1.00 0.00 H new ATOM 0 HD13 ILE A 75 3.238 6.066 -2.408 1.00 0.00 H new ATOM 736 N ALA A 76 -1.413 8.563 -0.560 1.00 0.00 N ATOM 737 CA ALA A 76 -2.794 8.485 -0.138 1.00 0.00 C ATOM 738 C ALA A 76 -2.825 8.880 1.334 1.00 0.00 C ATOM 739 O ALA A 76 -1.804 8.728 2.009 1.00 0.00 O ATOM 740 CB ALA A 76 -3.302 7.057 -0.349 1.00 0.00 C ATOM 0 H ALA A 76 -0.757 8.268 0.164 1.00 0.00 H new ATOM 0 HA ALA A 76 -3.440 9.149 -0.712 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -4.343 6.991 -0.033 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -3.226 6.796 -1.405 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -2.699 6.366 0.240 1.00 0.00 H new ATOM 746 N LYS A 77 -3.944 9.412 1.836 1.00 0.00 N ATOM 747 CA LYS A 77 -4.066 9.770 3.244 1.00 0.00 C ATOM 748 C LYS A 77 -5.483 9.588 3.802 1.00 0.00 C ATOM 749 O LYS A 77 -6.459 9.500 3.063 1.00 0.00 O ATOM 750 CB LYS A 77 -3.524 11.186 3.480 1.00 0.00 C ATOM 751 CG LYS A 77 -3.699 12.132 2.287 1.00 0.00 C ATOM 752 CD LYS A 77 -3.487 13.577 2.753 1.00 0.00 C ATOM 753 CE LYS A 77 -3.478 14.528 1.549 1.00 0.00 C ATOM 754 NZ LYS A 77 -3.795 15.917 1.940 1.00 0.00 N ATOM 0 H LYS A 77 -4.779 9.603 1.282 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.453 9.067 3.808 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -4.026 11.616 4.347 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -2.464 11.121 3.726 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -2.985 11.882 1.502 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -4.695 12.018 1.860 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -4.279 13.863 3.445 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -2.545 13.657 3.296 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -2.498 14.500 1.072 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -4.202 14.185 0.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -3.779 16.527 1.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -4.740 15.949 2.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -3.089 16.254 2.626 1.00 0.00 H new ATOM 768 N GLY A 78 -5.596 9.536 5.132 1.00 0.00 N ATOM 769 CA GLY A 78 -6.871 9.380 5.820 1.00 0.00 C ATOM 770 C GLY A 78 -7.598 8.120 5.346 1.00 0.00 C ATOM 771 O GLY A 78 -6.952 7.115 5.054 1.00 0.00 O ATOM 0 H GLY A 78 -4.797 9.602 5.762 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -6.704 9.325 6.896 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -7.496 10.255 5.639 1.00 0.00 H new ATOM 775 N ALA A 79 -8.921 8.208 5.146 1.00 0.00 N ATOM 776 CA ALA A 79 -9.799 7.132 4.668 1.00 0.00 C ATOM 777 C ALA A 79 -9.374 6.493 3.333 1.00 0.00 C ATOM 778 O ALA A 79 -9.995 5.520 2.886 1.00 0.00 O ATOM 779 CB ALA A 79 -11.224 7.678 4.549 1.00 0.00 C ATOM 0 H ALA A 79 -9.432 9.073 5.322 1.00 0.00 H new ATOM 0 HA ALA A 79 -9.731 6.331 5.404 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -11.887 6.889 4.195 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -11.563 8.026 5.525 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -11.238 8.508 3.843 1.00 0.00 H new ATOM 785 N GLU A 80 -8.354 7.058 2.683 1.00 0.00 N ATOM 786 CA GLU A 80 -7.644 6.498 1.554 1.00 0.00 C ATOM 787 C GLU A 80 -6.621 5.480 2.086 1.00 0.00 C ATOM 788 O GLU A 80 -6.772 4.274 1.883 1.00 0.00 O ATOM 789 CB GLU A 80 -7.013 7.692 0.819 1.00 0.00 C ATOM 790 CG GLU A 80 -6.812 7.595 -0.693 1.00 0.00 C ATOM 791 CD GLU A 80 -6.102 8.849 -1.207 1.00 0.00 C ATOM 792 OE1 GLU A 80 -5.661 9.651 -0.348 1.00 0.00 O ATOM 793 OE2 GLU A 80 -5.992 8.972 -2.446 1.00 0.00 O ATOM 0 H GLU A 80 -7.988 7.971 2.954 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.277 5.955 0.852 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -7.633 8.567 1.015 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -6.040 7.883 1.271 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -6.224 6.709 -0.934 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.776 7.483 -1.190 1.00 0.00 H new ATOM 800 N ALA A 81 -5.593 5.944 2.810 1.00 0.00 N ATOM 801 CA ALA A 81 -4.510 5.100 3.284 1.00 0.00 C ATOM 802 C ALA A 81 -5.015 4.084 4.306 1.00 0.00 C ATOM 803 O ALA A 81 -4.592 2.933 4.290 1.00 0.00 O ATOM 804 CB ALA A 81 -3.409 5.982 3.876 1.00 0.00 C ATOM 0 H ALA A 81 -5.498 6.923 3.080 1.00 0.00 H new ATOM 0 HA ALA A 81 -4.101 4.535 2.446 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.593 5.354 4.234 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -3.035 6.661 3.110 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.813 6.560 4.707 1.00 0.00 H new ATOM 810 N GLU A 82 -5.926 4.502 5.186 1.00 0.00 N ATOM 811 CA GLU A 82 -6.544 3.643 6.187 1.00 0.00 C ATOM 812 C GLU A 82 -7.203 2.448 5.502 1.00 0.00 C ATOM 813 O GLU A 82 -7.008 1.295 5.884 1.00 0.00 O ATOM 814 CB GLU A 82 -7.597 4.450 6.950 1.00 0.00 C ATOM 815 CG GLU A 82 -6.994 5.547 7.835 1.00 0.00 C ATOM 816 CD GLU A 82 -8.064 6.545 8.262 1.00 0.00 C ATOM 817 OE1 GLU A 82 -9.231 6.118 8.385 1.00 0.00 O ATOM 818 OE2 GLU A 82 -7.707 7.734 8.408 1.00 0.00 O ATOM 0 H GLU A 82 -6.259 5.466 5.220 1.00 0.00 H new ATOM 0 HA GLU A 82 -5.787 3.279 6.881 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -8.284 4.905 6.236 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -8.184 3.773 7.571 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -6.536 5.099 8.716 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -6.203 6.065 7.293 1.00 0.00 H new ATOM 825 N ALA A 83 -7.986 2.732 4.460 1.00 0.00 N ATOM 826 CA ALA A 83 -8.614 1.680 3.693 1.00 0.00 C ATOM 827 C ALA A 83 -7.544 0.772 3.093 1.00 0.00 C ATOM 828 O ALA A 83 -7.680 -0.448 3.180 1.00 0.00 O ATOM 829 CB ALA A 83 -9.536 2.266 2.633 1.00 0.00 C ATOM 0 H ALA A 83 -8.193 3.677 4.138 1.00 0.00 H new ATOM 0 HA ALA A 83 -9.236 1.072 4.349 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -9.999 1.458 2.067 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -10.311 2.862 3.114 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -8.959 2.898 1.958 1.00 0.00 H new ATOM 835 N VAL A 84 -6.481 1.344 2.501 1.00 0.00 N ATOM 836 CA VAL A 84 -5.380 0.511 2.032 1.00 0.00 C ATOM 837 C VAL A 84 -4.880 -0.389 3.151 1.00 0.00 C ATOM 838 O VAL A 84 -4.715 -1.574 2.921 1.00 0.00 O ATOM 839 CB VAL A 84 -4.189 1.271 1.437 1.00 0.00 C ATOM 840 CG1 VAL A 84 -3.176 0.225 0.949 1.00 0.00 C ATOM 841 CG2 VAL A 84 -4.528 2.162 0.242 1.00 0.00 C ATOM 0 H VAL A 84 -6.369 2.345 2.343 1.00 0.00 H new ATOM 0 HA VAL A 84 -5.808 -0.069 1.215 1.00 0.00 H new ATOM 0 HB VAL A 84 -3.815 1.927 2.223 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -2.311 0.729 0.518 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -2.855 -0.390 1.789 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -3.642 -0.407 0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -3.624 2.658 -0.110 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -4.943 1.552 -0.560 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -5.259 2.912 0.543 1.00 0.00 H new ATOM 851 N ALA A 85 -4.608 0.145 4.337 1.00 0.00 N ATOM 852 CA ALA A 85 -4.084 -0.642 5.443 1.00 0.00 C ATOM 853 C ALA A 85 -4.894 -1.930 5.612 1.00 0.00 C ATOM 854 O ALA A 85 -4.351 -3.031 5.519 1.00 0.00 O ATOM 855 CB ALA A 85 -4.113 0.225 6.704 1.00 0.00 C ATOM 0 H ALA A 85 -4.745 1.132 4.556 1.00 0.00 H new ATOM 0 HA ALA A 85 -3.055 -0.943 5.246 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -3.724 -0.346 7.547 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -3.497 1.111 6.551 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -5.139 0.528 6.914 1.00 0.00 H new ATOM 861 N ALA A 86 -6.209 -1.784 5.798 1.00 0.00 N ATOM 862 CA ALA A 86 -7.112 -2.915 5.960 1.00 0.00 C ATOM 863 C ALA A 86 -7.105 -3.825 4.725 1.00 0.00 C ATOM 864 O ALA A 86 -6.875 -5.026 4.829 1.00 0.00 O ATOM 865 CB ALA A 86 -8.521 -2.400 6.262 1.00 0.00 C ATOM 0 H ALA A 86 -6.672 -0.876 5.840 1.00 0.00 H new ATOM 0 HA ALA A 86 -6.767 -3.521 6.798 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -9.199 -3.245 6.384 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -8.505 -1.813 7.180 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -8.864 -1.775 5.438 1.00 0.00 H new ATOM 871 N TRP A 87 -7.383 -3.259 3.551 1.00 0.00 N ATOM 872 CA TRP A 87 -7.512 -4.002 2.303 1.00 0.00 C ATOM 873 C TRP A 87 -6.233 -4.783 1.984 1.00 0.00 C ATOM 874 O TRP A 87 -6.255 -5.968 1.682 1.00 0.00 O ATOM 875 CB TRP A 87 -7.834 -2.999 1.198 1.00 0.00 C ATOM 876 CG TRP A 87 -7.731 -3.510 -0.204 1.00 0.00 C ATOM 877 CD1 TRP A 87 -8.692 -4.118 -0.935 1.00 0.00 C ATOM 878 CD2 TRP A 87 -6.596 -3.384 -1.100 1.00 0.00 C ATOM 879 NE1 TRP A 87 -8.140 -4.604 -2.103 1.00 0.00 N ATOM 880 CE2 TRP A 87 -6.849 -4.158 -2.264 1.00 0.00 C ATOM 881 CE3 TRP A 87 -5.377 -2.685 -1.071 1.00 0.00 C ATOM 882 CZ2 TRP A 87 -5.875 -4.309 -3.254 1.00 0.00 C ATOM 883 CZ3 TRP A 87 -4.612 -2.579 -2.244 1.00 0.00 C ATOM 884 CH2 TRP A 87 -4.980 -3.265 -3.403 1.00 0.00 C ATOM 0 H TRP A 87 -7.527 -2.255 3.441 1.00 0.00 H new ATOM 0 HA TRP A 87 -8.311 -4.739 2.388 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -8.847 -2.629 1.355 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -7.163 -2.146 1.303 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.730 -4.209 -0.650 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -8.626 -5.214 -2.761 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -5.031 -2.233 -0.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.824 -5.194 -3.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -3.728 -1.959 -2.250 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -4.584 -2.993 -4.370 1.00 0.00 H new ATOM 895 N LEU A 88 -5.096 -4.103 2.043 1.00 0.00 N ATOM 896 CA LEU A 88 -3.796 -4.667 1.754 1.00 0.00 C ATOM 897 C LEU A 88 -3.467 -5.749 2.781 1.00 0.00 C ATOM 898 O LEU A 88 -3.025 -6.840 2.419 1.00 0.00 O ATOM 899 CB LEU A 88 -2.756 -3.548 1.700 1.00 0.00 C ATOM 900 CG LEU A 88 -1.650 -3.766 0.677 1.00 0.00 C ATOM 901 CD1 LEU A 88 -0.738 -4.906 1.075 1.00 0.00 C ATOM 902 CD2 LEU A 88 -2.038 -3.830 -0.790 1.00 0.00 C ATOM 0 H LEU A 88 -5.058 -3.117 2.301 1.00 0.00 H new ATOM 0 HA LEU A 88 -3.792 -5.150 0.777 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -3.262 -2.609 1.476 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -2.305 -3.439 2.687 1.00 0.00 H new ATOM 0 HG LEU A 88 -1.103 -2.825 0.722 1.00 0.00 H new ATOM 0 HD11 LEU A 88 0.039 -5.031 0.320 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -0.277 -4.684 2.037 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -1.318 -5.825 1.154 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -1.146 -3.989 -1.396 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -2.734 -4.654 -0.947 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -2.513 -2.893 -1.082 1.00 0.00 H new ATOM 914 N ALA A 89 -3.746 -5.481 4.060 1.00 0.00 N ATOM 915 CA ALA A 89 -3.674 -6.504 5.096 1.00 0.00 C ATOM 916 C ALA A 89 -4.520 -7.719 4.713 1.00 0.00 C ATOM 917 O ALA A 89 -4.090 -8.856 4.866 1.00 0.00 O ATOM 918 CB ALA A 89 -4.050 -5.939 6.464 1.00 0.00 C ATOM 0 H ALA A 89 -4.024 -4.560 4.399 1.00 0.00 H new ATOM 0 HA ALA A 89 -2.641 -6.842 5.176 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -3.986 -6.728 7.214 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -3.364 -5.133 6.726 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -5.069 -5.552 6.430 1.00 0.00 H new ATOM 924 N GLU A 90 -5.709 -7.486 4.169 1.00 0.00 N ATOM 925 CA GLU A 90 -6.630 -8.530 3.747 1.00 0.00 C ATOM 926 C GLU A 90 -6.175 -9.228 2.444 1.00 0.00 C ATOM 927 O GLU A 90 -6.630 -10.332 2.151 1.00 0.00 O ATOM 928 CB GLU A 90 -8.025 -7.879 3.708 1.00 0.00 C ATOM 929 CG GLU A 90 -9.186 -8.817 3.336 1.00 0.00 C ATOM 930 CD GLU A 90 -9.495 -8.875 1.840 1.00 0.00 C ATOM 931 OE1 GLU A 90 -8.763 -8.229 1.057 1.00 0.00 O ATOM 932 OE2 GLU A 90 -10.496 -9.546 1.510 1.00 0.00 O ATOM 0 H GLU A 90 -6.066 -6.544 4.006 1.00 0.00 H new ATOM 0 HA GLU A 90 -6.656 -9.365 4.447 1.00 0.00 H new ATOM 0 HB2 GLU A 90 -8.231 -7.445 4.686 1.00 0.00 H new ATOM 0 HB3 GLU A 90 -8.003 -7.057 2.993 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -8.951 -9.822 3.686 1.00 0.00 H new ATOM 0 HG3 GLU A 90 -10.082 -8.496 3.868 1.00 0.00 H new ATOM 939 N LYS A 91 -5.205 -8.668 1.704 1.00 0.00 N ATOM 940 CA LYS A 91 -4.843 -9.111 0.352 1.00 0.00 C ATOM 941 C LYS A 91 -3.933 -10.345 0.343 1.00 0.00 C ATOM 942 O LYS A 91 -3.700 -10.948 -0.702 1.00 0.00 O ATOM 943 CB LYS A 91 -4.111 -7.950 -0.339 1.00 0.00 C ATOM 944 CG LYS A 91 -4.559 -7.668 -1.776 1.00 0.00 C ATOM 945 CD LYS A 91 -4.074 -8.632 -2.868 1.00 0.00 C ATOM 946 CE LYS A 91 -2.582 -8.434 -3.180 1.00 0.00 C ATOM 947 NZ LYS A 91 -2.235 -8.942 -4.533 1.00 0.00 N ATOM 0 H LYS A 91 -4.643 -7.884 2.035 1.00 0.00 H new ATOM 0 HA LYS A 91 -5.760 -9.392 -0.166 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -4.253 -7.046 0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -3.042 -8.165 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -5.649 -7.659 -1.794 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -4.228 -6.664 -2.041 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -4.246 -9.660 -2.548 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -4.659 -8.478 -3.775 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -2.333 -7.375 -3.113 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -1.981 -8.951 -2.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -1.566 -8.289 -4.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -1.798 -9.882 -4.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -3.098 -9.011 -5.110 1.00 0.00 H new ATOM 961 N LYS A 92 -3.345 -10.645 1.493 1.00 0.00 N ATOM 962 CA LYS A 92 -2.056 -11.303 1.613 1.00 0.00 C ATOM 963 C LYS A 92 -2.081 -12.785 1.226 1.00 0.00 C ATOM 964 O LYS A 92 -2.926 -13.523 1.777 1.00 0.00 O ATOM 965 CB LYS A 92 -1.613 -11.092 3.049 1.00 0.00 C ATOM 966 CG LYS A 92 -2.564 -11.732 4.083 1.00 0.00 C ATOM 967 CD LYS A 92 -2.330 -11.192 5.498 1.00 0.00 C ATOM 968 CE LYS A 92 -3.521 -11.417 6.435 1.00 0.00 C ATOM 969 NZ LYS A 92 -3.700 -12.839 6.769 1.00 0.00 N ATOM 970 OXT LYS A 92 -1.212 -13.163 0.405 1.00 0.00 O ATOM 0 H LYS A 92 -3.768 -10.429 2.396 1.00 0.00 H new ATOM 0 HA LYS A 92 -1.348 -10.869 0.907 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -0.614 -11.508 3.178 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -1.541 -10.022 3.246 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -3.597 -11.543 3.790 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -2.425 -12.813 4.081 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.447 -11.671 5.921 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.117 -10.125 5.442 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -3.374 -10.845 7.351 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -4.429 -11.038 5.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -4.516 -12.946 7.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -3.866 -13.382 5.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -2.844 -13.195 7.241 1.00 0.00 H new TER 984 LYS A 92 HETATM 985 FE HEC A 93 5.328 1.857 -1.871 1.00 0.00 FE HETATM 986 CHA HEC A 93 7.852 0.398 -0.088 1.00 0.00 C HETATM 987 CHB HEC A 93 2.986 0.431 0.211 1.00 0.00 C HETATM 988 CHC HEC A 93 2.960 3.744 -3.430 1.00 0.00 C HETATM 989 CHD HEC A 93 7.722 3.017 -4.166 1.00 0.00 C HETATM 990 NA HEC A 93 5.407 0.681 -0.195 1.00 0.00 N HETATM 991 C1A HEC A 93 6.551 0.217 0.342 1.00 0.00 C HETATM 992 C2A HEC A 93 6.219 -0.611 1.465 1.00 0.00 C HETATM 993 C3A HEC A 93 4.844 -0.649 1.556 1.00 0.00 C HETATM 994 C4A HEC A 93 4.332 0.185 0.486 1.00 0.00 C HETATM 995 CMA HEC A 93 4.036 -1.395 2.588 1.00 0.00 C HETATM 996 CAA HEC A 93 7.257 -1.313 2.308 1.00 0.00 C HETATM 997 CBA HEC A 93 7.973 -2.432 1.561 1.00 0.00 C HETATM 998 CGA HEC A 93 9.342 -2.714 2.165 1.00 0.00 C HETATM 999 O1A HEC A 93 10.185 -1.792 2.118 1.00 0.00 O HETATM 1000 O2A HEC A 93 9.517 -3.835 2.685 1.00 0.00 O HETATM 1001 NB HEC A 93 3.346 2.030 -1.672 1.00 0.00 N HETATM 1002 C1B HEC A 93 2.585 1.335 -0.775 1.00 0.00 C HETATM 1003 C2B HEC A 93 1.217 1.696 -1.021 1.00 0.00 C HETATM 1004 C3B HEC A 93 1.209 2.713 -1.952 1.00 0.00 C HETATM 1005 C4B HEC A 93 2.568 2.877 -2.407 1.00 0.00 C HETATM 1006 CMB HEC A 93 0.022 1.013 -0.417 1.00 0.00 C HETATM 1007 CAB HEC A 93 -0.014 3.354 -2.567 1.00 0.00 C HETATM 1008 CBB HEC A 93 -0.828 4.258 -1.632 1.00 0.00 C HETATM 1009 NC HEC A 93 5.348 3.181 -3.487 1.00 0.00 N HETATM 1010 C1C HEC A 93 4.253 3.836 -3.920 1.00 0.00 C HETATM 1011 C2C HEC A 93 4.633 4.642 -5.056 1.00 0.00 C HETATM 1012 C3C HEC A 93 5.976 4.428 -5.282 1.00 0.00 C HETATM 1013 C4C HEC A 93 6.422 3.492 -4.275 1.00 0.00 C HETATM 1014 CMC HEC A 93 3.674 5.406 -5.935 1.00 0.00 C HETATM 1015 CAC HEC A 93 6.788 4.937 -6.460 1.00 0.00 C HETATM 1016 CBC HEC A 93 7.002 6.453 -6.501 1.00 0.00 C HETATM 1017 ND HEC A 93 7.416 1.723 -2.088 1.00 0.00 N HETATM 1018 C1D HEC A 93 8.148 2.218 -3.116 1.00 0.00 C HETATM 1019 C2D HEC A 93 9.508 1.768 -2.944 1.00 0.00 C HETATM 1020 C3D HEC A 93 9.577 1.145 -1.714 1.00 0.00 C HETATM 1021 C4D HEC A 93 8.219 1.065 -1.234 1.00 0.00 C HETATM 1022 CMD HEC A 93 10.571 1.879 -4.006 1.00 0.00 C HETATM 1023 CAD HEC A 93 10.772 0.553 -0.977 1.00 0.00 C HETATM 1024 CBD HEC A 93 12.045 1.394 -0.830 1.00 0.00 C HETATM 1025 CGD HEC A 93 12.933 1.481 -2.055 1.00 0.00 C HETATM 1026 O1D HEC A 93 13.197 0.413 -2.646 1.00 0.00 O HETATM 1027 O2D HEC A 93 13.347 2.623 -2.352 1.00 0.00 O HETATM 0 HMD3 HEC A 93 10.262 1.322 -4.890 1.00 0.00 H new HETATM 0 HMD2 HEC A 93 10.714 2.927 -4.269 1.00 0.00 H new HETATM 0 HMD1 HEC A 93 11.507 1.469 -3.628 1.00 0.00 H new HETATM 0 HMC3 HEC A 93 2.969 4.712 -6.393 1.00 0.00 H new HETATM 0 HMC2 HEC A 93 3.128 6.132 -5.333 1.00 0.00 H new HETATM 0 HMC1 HEC A 93 4.231 5.926 -6.715 1.00 0.00 H new HETATM 0 HMB3 HEC A 93 0.019 -0.038 -0.706 1.00 0.00 H new HETATM 0 HMB2 HEC A 93 0.069 1.090 0.669 1.00 0.00 H new HETATM 0 HMB1 HEC A 93 -0.890 1.491 -0.775 1.00 0.00 H new HETATM 0 HMA3 HEC A 93 4.260 -2.460 2.525 1.00 0.00 H new HETATM 0 HMA2 HEC A 93 4.290 -1.029 3.583 1.00 0.00 H new HETATM 0 HMA1 HEC A 93 2.974 -1.236 2.403 1.00 0.00 H new HETATM 0 HBD2 HEC A 93 11.757 2.405 -0.543 1.00 0.00 H new HETATM 0 HBD1 HEC A 93 12.633 0.985 -0.008 1.00 0.00 H new HETATM 0 HBC3 HEC A 93 6.036 6.956 -6.551 1.00 0.00 H new HETATM 0 HBC2 HEC A 93 7.530 6.770 -5.602 1.00 0.00 H new HETATM 0 HBC1 HEC A 93 7.593 6.713 -7.379 1.00 0.00 H new HETATM 0 HBB3 HEC A 93 -1.182 3.676 -0.781 1.00 0.00 H new HETATM 0 HBB2 HEC A 93 -0.199 5.075 -1.277 1.00 0.00 H new HETATM 0 HBB1 HEC A 93 -1.682 4.666 -2.173 1.00 0.00 H new HETATM 0 HBA2 HEC A 93 7.367 -3.337 1.590 1.00 0.00 H new HETATM 0 HBA1 HEC A 93 8.086 -2.158 0.512 1.00 0.00 H new HETATM 0 HAD2 HEC A 93 10.439 0.282 0.025 1.00 0.00 H new HETATM 0 HAD1 HEC A 93 11.046 -0.373 -1.484 1.00 0.00 H new HETATM 0 HAA2 HEC A 93 7.992 -0.585 2.651 1.00 0.00 H new HETATM 0 HAA1 HEC A 93 6.778 -1.725 3.196 1.00 0.00 H new HETATM 0 HHD HEC A 93 8.440 3.284 -4.941 1.00 0.00 H new HETATM 0 HHC HEC A 93 2.200 4.389 -3.871 1.00 0.00 H new HETATM 0 HHB HEC A 93 2.224 -0.099 0.783 1.00 0.00 H new HETATM 0 HHA HEC A 93 8.648 -0.020 0.528 1.00 0.00 H new HETATM 0 H2D HEC A 93 13.929 2.566 -3.138 1.00 0.00 H new HETATM 0 H2A HEC A 93 10.474 -3.979 2.838 1.00 0.00 H new