USER MOD reduce.3.24.130724 H: found=0, std=0, add=515, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 518 hydrogens (32 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 36 HIS HE2 : A 36 HIS NE2 : A 93 HECFE :(H bumps) USER MOD NoAdj-H: A 93 HEC HAC : A 93 HEC CAC : A 35 CYS SG :(H bumps) USER MOD NoAdj-H: A 93 HEC HAB : A 93 HEC CAB : A 32 CYS SG :(H bumps) USER MOD Set 1.1: A 68 GLN : amide:sc= 0.847 K(o=1.6,f=-3.3!) USER MOD Set 1.2: A 93 HEC O2A : rot -130:sc= 0.727 USER MOD Single : A 29 GLN : amide:sc= 0.742 K(o=0.74,f=-0.42) 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= 0.0134 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.15 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -176:sc= 0.696 (180deg=0.519) USER MOD Single : A 54 ASN : amide:sc= 0.569 K(o=0.57,f=-0.00059) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0.997 K(o=1,f=-0.41) USER MOD Single : A 71 MET CE :methyl 174:sc= 0 (180deg=-0.067) USER MOD Single : A 77 LYS NZ :NH3+ -128:sc= 0.0316 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ -171:sc= 1.19 (180deg=0.767) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HEC O2D : rot 179:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 22 -13.268 4.877 0.773 1.00 0.00 N ATOM 2 CA VAL A 22 -12.499 4.961 -0.454 1.00 0.00 C ATOM 3 C VAL A 22 -12.132 3.521 -0.735 1.00 0.00 C ATOM 4 O VAL A 22 -11.758 2.801 0.187 1.00 0.00 O ATOM 5 CB VAL A 22 -11.260 5.867 -0.379 1.00 0.00 C ATOM 6 CG1 VAL A 22 -10.796 6.150 -1.814 1.00 0.00 C ATOM 7 CG2 VAL A 22 -11.554 7.204 0.310 1.00 0.00 C ATOM 0 HA VAL A 22 -13.080 5.432 -1.247 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.497 5.355 0.207 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.916 6.792 -1.792 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.547 5.211 -2.308 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.595 6.648 -2.363 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -10.646 7.807 0.337 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -12.327 7.737 -0.244 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -11.898 7.021 1.328 1.00 0.00 H new ATOM 19 N ASP A 23 -12.337 3.121 -1.973 1.00 0.00 N ATOM 20 CA ASP A 23 -12.148 1.760 -2.433 1.00 0.00 C ATOM 21 C ASP A 23 -10.647 1.496 -2.389 1.00 0.00 C ATOM 22 O ASP A 23 -9.868 2.027 -3.179 1.00 0.00 O ATOM 23 CB ASP A 23 -12.708 1.618 -3.851 1.00 0.00 C ATOM 24 CG ASP A 23 -12.423 0.256 -4.485 1.00 0.00 C ATOM 25 OD1 ASP A 23 -11.412 -0.381 -4.111 1.00 0.00 O ATOM 26 OD2 ASP A 23 -13.226 -0.111 -5.366 1.00 0.00 O ATOM 0 H ASP A 23 -12.649 3.753 -2.710 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.673 1.036 -1.810 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -13.786 1.780 -3.826 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.283 2.399 -4.481 1.00 0.00 H new ATOM 31 N ALA A 24 -10.258 0.716 -1.386 1.00 0.00 N ATOM 32 CA ALA A 24 -8.877 0.429 -1.092 1.00 0.00 C ATOM 33 C ALA A 24 -8.164 -0.179 -2.290 1.00 0.00 C ATOM 34 O ALA A 24 -7.045 0.222 -2.615 1.00 0.00 O ATOM 35 CB ALA A 24 -8.812 -0.550 0.067 1.00 0.00 C ATOM 0 H ALA A 24 -10.913 0.262 -0.749 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.381 1.366 -0.839 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.770 -0.773 0.297 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.290 -0.110 0.942 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.329 -1.470 -0.205 1.00 0.00 H new ATOM 41 N GLU A 25 -8.793 -1.170 -2.930 1.00 0.00 N ATOM 42 CA GLU A 25 -8.139 -1.830 -4.036 1.00 0.00 C ATOM 43 C GLU A 25 -7.996 -0.815 -5.159 1.00 0.00 C ATOM 44 O GLU A 25 -6.908 -0.704 -5.703 1.00 0.00 O ATOM 45 CB GLU A 25 -8.802 -3.159 -4.426 1.00 0.00 C ATOM 46 CG GLU A 25 -9.664 -3.123 -5.694 1.00 0.00 C ATOM 47 CD GLU A 25 -10.163 -4.516 -6.065 1.00 0.00 C ATOM 48 OE1 GLU A 25 -10.243 -5.359 -5.144 1.00 0.00 O ATOM 49 OE2 GLU A 25 -10.424 -4.720 -7.269 1.00 0.00 O ATOM 0 H GLU A 25 -9.725 -1.516 -2.702 1.00 0.00 H new ATOM 0 HA GLU A 25 -7.140 -2.157 -3.749 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.022 -3.908 -4.560 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -9.424 -3.492 -3.595 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.514 -2.459 -5.539 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.084 -2.711 -6.519 1.00 0.00 H new ATOM 56 N ALA A 26 -9.035 -0.027 -5.460 1.00 0.00 N ATOM 57 CA ALA A 26 -8.956 0.999 -6.494 1.00 0.00 C ATOM 58 C ALA A 26 -7.818 1.980 -6.221 1.00 0.00 C ATOM 59 O ALA A 26 -7.018 2.245 -7.114 1.00 0.00 O ATOM 60 CB ALA A 26 -10.275 1.753 -6.640 1.00 0.00 C ATOM 0 H ALA A 26 -9.942 -0.085 -4.997 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.751 0.485 -7.433 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.178 2.509 -7.419 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.066 1.053 -6.910 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.525 2.236 -5.695 1.00 0.00 H new ATOM 66 N VAL A 27 -7.729 2.511 -4.994 1.00 0.00 N ATOM 67 CA VAL A 27 -6.588 3.322 -4.577 1.00 0.00 C ATOM 68 C VAL A 27 -5.322 2.571 -4.947 1.00 0.00 C ATOM 69 O VAL A 27 -4.497 3.098 -5.684 1.00 0.00 O ATOM 70 CB VAL A 27 -6.651 3.676 -3.079 1.00 0.00 C ATOM 71 CG1 VAL A 27 -5.390 4.421 -2.612 1.00 0.00 C ATOM 72 CG2 VAL A 27 -7.847 4.590 -2.796 1.00 0.00 C ATOM 0 H VAL A 27 -8.440 2.390 -4.273 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.602 4.281 -5.095 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.740 2.731 -2.542 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.476 4.652 -1.550 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.514 3.793 -2.777 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.284 5.347 -3.177 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.877 4.831 -1.733 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.747 5.509 -3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.769 4.082 -3.079 1.00 0.00 H new ATOM 82 N VAL A 28 -5.146 1.333 -4.495 1.00 0.00 N ATOM 83 CA VAL A 28 -3.848 0.722 -4.658 1.00 0.00 C ATOM 84 C VAL A 28 -3.517 0.490 -6.139 1.00 0.00 C ATOM 85 O VAL A 28 -2.447 0.875 -6.626 1.00 0.00 O ATOM 86 CB VAL A 28 -3.742 -0.454 -3.686 1.00 0.00 C ATOM 87 CG1 VAL A 28 -2.426 -1.193 -3.896 1.00 0.00 C ATOM 88 CG2 VAL A 28 -3.793 0.164 -2.280 1.00 0.00 C ATOM 0 H VAL A 28 -5.854 0.762 -4.035 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.031 1.383 -4.370 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.544 -1.177 -3.835 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.362 -2.028 -3.198 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.379 -1.570 -4.918 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.594 -0.511 -3.722 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.722 -0.626 -1.532 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.960 0.857 -2.157 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.733 0.700 -2.152 1.00 0.00 H new ATOM 98 N GLN A 29 -4.527 0.005 -6.856 1.00 0.00 N ATOM 99 CA GLN A 29 -4.643 -0.158 -8.294 1.00 0.00 C ATOM 100 C GLN A 29 -4.580 1.159 -9.082 1.00 0.00 C ATOM 101 O GLN A 29 -4.673 1.114 -10.306 1.00 0.00 O ATOM 102 CB GLN A 29 -5.928 -0.955 -8.593 1.00 0.00 C ATOM 103 CG GLN A 29 -5.821 -2.414 -8.118 1.00 0.00 C ATOM 104 CD GLN A 29 -4.779 -3.185 -8.926 1.00 0.00 C ATOM 105 OE1 GLN A 29 -4.708 -3.057 -10.143 1.00 0.00 O ATOM 106 NE2 GLN A 29 -3.931 -3.961 -8.260 1.00 0.00 N ATOM 0 H GLN A 29 -5.374 -0.317 -6.388 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.771 -0.712 -8.641 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.775 -0.475 -8.103 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.126 -0.936 -9.665 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.554 -2.436 -7.061 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.791 -2.902 -8.212 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.010 -4.051 -7.247 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.201 -4.466 -8.762 1.00 0.00 H new ATOM 115 N GLN A 30 -4.403 2.324 -8.442 1.00 0.00 N ATOM 116 CA GLN A 30 -4.164 3.569 -9.173 1.00 0.00 C ATOM 117 C GLN A 30 -3.170 4.542 -8.524 1.00 0.00 C ATOM 118 O GLN A 30 -2.833 5.550 -9.143 1.00 0.00 O ATOM 119 CB GLN A 30 -5.501 4.264 -9.470 1.00 0.00 C ATOM 120 CG GLN A 30 -5.624 4.540 -10.971 1.00 0.00 C ATOM 121 CD GLN A 30 -6.812 5.443 -11.267 1.00 0.00 C ATOM 122 OE1 GLN A 30 -7.850 4.997 -11.743 1.00 0.00 O ATOM 123 NE2 GLN A 30 -6.667 6.735 -10.986 1.00 0.00 N ATOM 0 H GLN A 30 -4.421 2.426 -7.427 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.673 3.270 -10.099 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.328 3.637 -9.138 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.566 5.199 -8.913 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.709 5.008 -11.334 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.736 3.599 -11.509 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.791 7.076 -10.590 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.432 7.385 -11.166 1.00 0.00 H new ATOM 132 N LYS A 31 -2.722 4.289 -7.293 1.00 0.00 N ATOM 133 CA LYS A 31 -1.819 5.150 -6.543 1.00 0.00 C ATOM 134 C LYS A 31 -0.488 4.437 -6.280 1.00 0.00 C ATOM 135 O LYS A 31 0.522 5.112 -6.084 1.00 0.00 O ATOM 136 CB LYS A 31 -2.502 5.596 -5.231 1.00 0.00 C ATOM 137 CG LYS A 31 -2.724 7.112 -5.141 1.00 0.00 C ATOM 138 CD LYS A 31 -3.993 7.518 -5.899 1.00 0.00 C ATOM 139 CE LYS A 31 -4.256 9.019 -5.710 1.00 0.00 C ATOM 140 NZ LYS A 31 -5.587 9.415 -6.216 1.00 0.00 N ATOM 0 H LYS A 31 -2.989 3.450 -6.778 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.594 6.041 -7.130 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.463 5.090 -5.141 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.893 5.275 -4.386 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.807 7.411 -4.096 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.863 7.636 -5.556 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.883 7.290 -6.959 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.844 6.942 -5.536 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.181 9.270 -4.652 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.486 9.590 -6.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.725 10.435 -6.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.651 9.199 -7.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.324 8.889 -5.704 1.00 0.00 H new ATOM 154 N CYS A 32 -0.477 3.097 -6.242 1.00 0.00 N ATOM 155 CA CYS A 32 0.684 2.323 -5.814 1.00 0.00 C ATOM 156 C CYS A 32 1.256 1.501 -6.968 1.00 0.00 C ATOM 157 O CYS A 32 2.478 1.450 -7.143 1.00 0.00 O ATOM 158 CB CYS A 32 0.297 1.420 -4.644 1.00 0.00 C ATOM 159 SG CYS A 32 -0.919 2.180 -3.516 1.00 0.00 S ATOM 0 H CYS A 32 -1.277 2.524 -6.509 1.00 0.00 H new ATOM 0 HA CYS A 32 1.462 3.014 -5.488 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.112 0.488 -5.034 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.194 1.163 -4.080 1.00 0.00 H new ATOM 164 N ILE A 33 0.379 0.880 -7.774 1.00 0.00 N ATOM 165 CA ILE A 33 0.793 0.098 -8.936 1.00 0.00 C ATOM 166 C ILE A 33 1.773 0.874 -9.815 1.00 0.00 C ATOM 167 O ILE A 33 2.650 0.271 -10.428 1.00 0.00 O ATOM 168 CB ILE A 33 -0.400 -0.392 -9.770 1.00 0.00 C ATOM 169 CG1 ILE A 33 -1.273 0.743 -10.332 1.00 0.00 C ATOM 170 CG2 ILE A 33 -1.235 -1.405 -8.980 1.00 0.00 C ATOM 171 CD1 ILE A 33 -2.094 0.271 -11.536 1.00 0.00 C ATOM 0 H ILE A 33 -0.631 0.909 -7.634 1.00 0.00 H new ATOM 0 HA ILE A 33 1.302 -0.782 -8.544 1.00 0.00 H new ATOM 0 HB ILE A 33 0.023 -0.890 -10.643 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.943 1.109 -9.554 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.640 1.580 -10.627 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.075 -1.739 -9.590 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.614 -2.262 -8.717 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.611 -0.936 -8.071 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.700 1.097 -11.909 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.422 -0.071 -12.323 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.745 -0.549 -11.233 1.00 0.00 H new ATOM 183 N SER A 34 1.639 2.206 -9.841 1.00 0.00 N ATOM 184 CA SER A 34 2.545 3.132 -10.491 1.00 0.00 C ATOM 185 C SER A 34 4.016 2.742 -10.328 1.00 0.00 C ATOM 186 O SER A 34 4.784 2.915 -11.271 1.00 0.00 O ATOM 187 CB SER A 34 2.291 4.533 -9.934 1.00 0.00 C ATOM 188 OG SER A 34 0.933 4.871 -10.150 1.00 0.00 O ATOM 0 H SER A 34 0.858 2.678 -9.386 1.00 0.00 H new ATOM 0 HA SER A 34 2.347 3.106 -11.563 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.523 4.564 -8.869 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.943 5.257 -10.423 1.00 0.00 H new ATOM 0 HG SER A 34 0.759 5.768 -9.795 1.00 0.00 H new ATOM 194 N CYS A 35 4.402 2.238 -9.148 1.00 0.00 N ATOM 195 CA CYS A 35 5.752 1.739 -8.906 1.00 0.00 C ATOM 196 C CYS A 35 5.722 0.250 -8.568 1.00 0.00 C ATOM 197 O CYS A 35 6.536 -0.514 -9.078 1.00 0.00 O ATOM 198 CB CYS A 35 6.460 2.552 -7.815 1.00 0.00 C ATOM 199 SG CYS A 35 6.101 4.321 -8.023 1.00 0.00 S ATOM 0 H CYS A 35 3.785 2.167 -8.339 1.00 0.00 H new ATOM 0 HA CYS A 35 6.329 1.862 -9.822 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.130 2.219 -6.831 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.536 2.383 -7.865 1.00 0.00 H new ATOM 204 N HIS A 36 4.791 -0.181 -7.716 1.00 0.00 N ATOM 205 CA HIS A 36 4.735 -1.564 -7.259 1.00 0.00 C ATOM 206 C HIS A 36 4.352 -2.552 -8.375 1.00 0.00 C ATOM 207 O HIS A 36 4.635 -3.746 -8.250 1.00 0.00 O ATOM 208 CB HIS A 36 3.839 -1.638 -6.017 1.00 0.00 C ATOM 209 CG HIS A 36 4.479 -1.030 -4.787 1.00 0.00 C ATOM 210 ND1 HIS A 36 5.360 -1.684 -3.951 1.00 0.00 N ATOM 211 CD2 HIS A 36 4.306 0.239 -4.288 1.00 0.00 C ATOM 212 CE1 HIS A 36 5.691 -0.832 -2.969 1.00 0.00 C ATOM 213 NE2 HIS A 36 5.088 0.358 -3.129 1.00 0.00 N ATOM 0 H HIS A 36 4.061 0.416 -7.328 1.00 0.00 H new ATOM 0 HA HIS A 36 5.735 -1.889 -6.971 1.00 0.00 H new ATOM 0 HB2 HIS A 36 2.900 -1.124 -6.222 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.594 -2.681 -5.814 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.698 -2.640 -4.060 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.679 1.009 -4.713 1.00 0.00 H new ATOM 0 HE1 HIS A 36 6.357 -1.072 -2.154 1.00 0.00 H new ATOM 221 N GLY A 37 3.785 -2.072 -9.486 1.00 0.00 N ATOM 222 CA GLY A 37 3.368 -2.892 -10.617 1.00 0.00 C ATOM 223 C GLY A 37 1.916 -3.327 -10.438 1.00 0.00 C ATOM 224 O GLY A 37 1.436 -3.377 -9.311 1.00 0.00 O ATOM 0 H GLY A 37 3.601 -1.078 -9.623 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.476 -2.329 -11.544 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.011 -3.768 -10.699 1.00 0.00 H new ATOM 228 N GLY A 38 1.213 -3.635 -11.535 1.00 0.00 N ATOM 229 CA GLY A 38 -0.221 -3.935 -11.553 1.00 0.00 C ATOM 230 C GLY A 38 -0.676 -4.869 -10.426 1.00 0.00 C ATOM 231 O GLY A 38 -1.560 -4.526 -9.643 1.00 0.00 O ATOM 0 H GLY A 38 1.640 -3.683 -12.460 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.778 -3.001 -11.484 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.475 -4.388 -12.511 1.00 0.00 H new ATOM 235 N ASP A 39 -0.063 -6.051 -10.336 1.00 0.00 N ATOM 236 CA ASP A 39 -0.397 -7.052 -9.325 1.00 0.00 C ATOM 237 C ASP A 39 0.295 -6.781 -7.982 1.00 0.00 C ATOM 238 O ASP A 39 0.127 -7.553 -7.043 1.00 0.00 O ATOM 239 CB ASP A 39 -0.053 -8.452 -9.854 1.00 0.00 C ATOM 240 CG ASP A 39 -1.167 -9.013 -10.722 1.00 0.00 C ATOM 241 OD1 ASP A 39 -2.154 -9.498 -10.127 1.00 0.00 O ATOM 242 OD2 ASP A 39 -1.008 -8.945 -11.959 1.00 0.00 O ATOM 0 H ASP A 39 0.684 -6.341 -10.967 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.468 -6.993 -9.134 1.00 0.00 H new ATOM 0 HB2 ASP A 39 0.870 -8.406 -10.431 1.00 0.00 H new ATOM 0 HB3 ASP A 39 0.128 -9.124 -9.015 1.00 0.00 H new ATOM 247 N LEU A 40 1.087 -5.707 -7.878 1.00 0.00 N ATOM 248 CA LEU A 40 1.822 -5.320 -6.672 1.00 0.00 C ATOM 249 C LEU A 40 2.842 -6.391 -6.287 1.00 0.00 C ATOM 250 O LEU A 40 3.243 -6.510 -5.126 1.00 0.00 O ATOM 251 CB LEU A 40 0.847 -4.926 -5.559 1.00 0.00 C ATOM 252 CG LEU A 40 -0.081 -3.815 -6.084 1.00 0.00 C ATOM 253 CD1 LEU A 40 -1.549 -4.234 -6.005 1.00 0.00 C ATOM 254 CD2 LEU A 40 0.132 -2.504 -5.339 1.00 0.00 C ATOM 0 H LEU A 40 1.237 -5.065 -8.656 1.00 0.00 H new ATOM 0 HA LEU A 40 2.416 -4.427 -6.868 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.262 -5.791 -5.246 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.395 -4.578 -4.683 1.00 0.00 H new ATOM 0 HG LEU A 40 0.178 -3.655 -7.131 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.178 -3.428 -6.383 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.705 -5.129 -6.607 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.812 -4.444 -4.968 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.541 -1.745 -5.738 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.074 -2.650 -4.279 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.164 -2.177 -5.466 1.00 0.00 H new ATOM 266 N THR A 41 3.294 -7.112 -7.316 1.00 0.00 N ATOM 267 CA THR A 41 4.314 -8.137 -7.325 1.00 0.00 C ATOM 268 C THR A 41 5.715 -7.522 -7.303 1.00 0.00 C ATOM 269 O THR A 41 6.686 -8.249 -7.114 1.00 0.00 O ATOM 270 CB THR A 41 4.086 -8.957 -8.604 1.00 0.00 C ATOM 271 OG1 THR A 41 3.664 -8.082 -9.640 1.00 0.00 O ATOM 272 CG2 THR A 41 2.986 -9.996 -8.370 1.00 0.00 C ATOM 0 H THR A 41 2.910 -6.970 -8.250 1.00 0.00 H new ATOM 0 HA THR A 41 4.247 -8.767 -6.438 1.00 0.00 H new ATOM 0 HB THR A 41 5.013 -9.461 -8.878 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.517 -8.595 -10.462 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.831 -10.573 -9.282 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.284 -10.666 -7.563 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.059 -9.490 -8.099 1.00 0.00 H new ATOM 280 N GLY A 42 5.829 -6.198 -7.460 1.00 0.00 N ATOM 281 CA GLY A 42 7.045 -5.469 -7.162 1.00 0.00 C ATOM 282 C GLY A 42 7.841 -5.147 -8.422 1.00 0.00 C ATOM 283 O GLY A 42 8.844 -5.798 -8.705 1.00 0.00 O ATOM 0 H GLY A 42 5.070 -5.608 -7.800 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.795 -4.543 -6.645 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.663 -6.057 -6.483 1.00 0.00 H new ATOM 287 N ALA A 43 7.393 -4.142 -9.181 1.00 0.00 N ATOM 288 CA ALA A 43 8.084 -3.688 -10.384 1.00 0.00 C ATOM 289 C ALA A 43 9.247 -2.741 -10.041 1.00 0.00 C ATOM 290 O ALA A 43 10.391 -3.172 -9.933 1.00 0.00 O ATOM 291 CB ALA A 43 7.070 -3.078 -11.360 1.00 0.00 C ATOM 0 H ALA A 43 6.540 -3.622 -8.975 1.00 0.00 H new ATOM 0 HA ALA A 43 8.544 -4.541 -10.883 1.00 0.00 H new ATOM 0 HB1 ALA A 43 7.587 -2.739 -12.258 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.328 -3.829 -11.630 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.573 -2.231 -10.886 1.00 0.00 H new ATOM 297 N SER A 44 8.964 -1.445 -9.880 1.00 0.00 N ATOM 298 CA SER A 44 9.928 -0.411 -9.493 1.00 0.00 C ATOM 299 C SER A 44 10.028 -0.254 -7.970 1.00 0.00 C ATOM 300 O SER A 44 10.716 0.640 -7.484 1.00 0.00 O ATOM 301 CB SER A 44 9.541 0.921 -10.144 1.00 0.00 C ATOM 302 OG SER A 44 9.593 0.800 -11.552 1.00 0.00 O ATOM 0 H SER A 44 8.024 -1.074 -10.021 1.00 0.00 H new ATOM 0 HA SER A 44 10.911 -0.721 -9.846 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.538 1.211 -9.832 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.218 1.708 -9.812 1.00 0.00 H new ATOM 0 HG SER A 44 9.343 1.654 -11.963 1.00 0.00 H new ATOM 308 N ALA A 45 9.296 -1.076 -7.221 1.00 0.00 N ATOM 309 CA ALA A 45 9.224 -1.090 -5.771 1.00 0.00 C ATOM 310 C ALA A 45 9.075 -2.564 -5.385 1.00 0.00 C ATOM 311 O ALA A 45 8.758 -3.360 -6.265 1.00 0.00 O ATOM 312 CB ALA A 45 8.016 -0.244 -5.372 1.00 0.00 C ATOM 0 H ALA A 45 8.703 -1.792 -7.641 1.00 0.00 H new ATOM 0 HA ALA A 45 10.096 -0.675 -5.266 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.926 -0.228 -4.286 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.147 0.774 -5.740 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.112 -0.673 -5.805 1.00 0.00 H new ATOM 318 N PRO A 46 9.324 -2.970 -4.132 1.00 0.00 N ATOM 319 CA PRO A 46 9.215 -4.365 -3.732 1.00 0.00 C ATOM 320 C PRO A 46 7.760 -4.840 -3.777 1.00 0.00 C ATOM 321 O PRO A 46 6.825 -4.039 -3.850 1.00 0.00 O ATOM 322 CB PRO A 46 9.794 -4.436 -2.316 1.00 0.00 C ATOM 323 CG PRO A 46 9.538 -3.031 -1.782 1.00 0.00 C ATOM 324 CD PRO A 46 9.760 -2.157 -3.015 1.00 0.00 C ATOM 0 HA PRO A 46 9.758 -5.023 -4.410 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.297 -5.196 -1.713 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.856 -4.679 -2.324 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.527 -2.926 -1.388 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.223 -2.774 -0.975 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.187 -1.232 -2.952 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.808 -1.876 -3.116 1.00 0.00 H new ATOM 332 N ALA A 47 7.579 -6.161 -3.736 1.00 0.00 N ATOM 333 CA ALA A 47 6.268 -6.784 -3.764 1.00 0.00 C ATOM 334 C ALA A 47 5.500 -6.404 -2.503 1.00 0.00 C ATOM 335 O ALA A 47 5.949 -6.735 -1.407 1.00 0.00 O ATOM 336 CB ALA A 47 6.427 -8.306 -3.852 1.00 0.00 C ATOM 0 H ALA A 47 8.349 -6.828 -3.682 1.00 0.00 H new ATOM 0 HA ALA A 47 5.713 -6.437 -4.635 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.443 -8.774 -3.873 1.00 0.00 H new ATOM 0 HB2 ALA A 47 6.971 -8.563 -4.761 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.981 -8.665 -2.984 1.00 0.00 H new ATOM 342 N ILE A 48 4.350 -5.735 -2.645 1.00 0.00 N ATOM 343 CA ILE A 48 3.475 -5.460 -1.510 1.00 0.00 C ATOM 344 C ILE A 48 2.143 -6.183 -1.595 1.00 0.00 C ATOM 345 O ILE A 48 1.385 -6.116 -0.637 1.00 0.00 O ATOM 346 CB ILE A 48 3.338 -3.965 -1.166 1.00 0.00 C ATOM 347 CG1 ILE A 48 2.851 -3.021 -2.267 1.00 0.00 C ATOM 348 CG2 ILE A 48 4.670 -3.420 -0.698 1.00 0.00 C ATOM 349 CD1 ILE A 48 1.333 -2.899 -2.242 1.00 0.00 C ATOM 0 H ILE A 48 4.008 -5.376 -3.536 1.00 0.00 H new ATOM 0 HA ILE A 48 3.991 -5.890 -0.652 1.00 0.00 H new ATOM 0 HB ILE A 48 2.557 -3.973 -0.406 1.00 0.00 H new ATOM 0 HG12 ILE A 48 3.302 -2.037 -2.135 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.175 -3.392 -3.240 1.00 0.00 H new ATOM 0 HG21 ILE A 48 4.566 -2.362 -0.456 1.00 0.00 H new ATOM 0 HG22 ILE A 48 4.995 -3.964 0.189 1.00 0.00 H new ATOM 0 HG23 ILE A 48 5.410 -3.540 -1.489 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.009 -2.223 -3.033 1.00 0.00 H new ATOM 0 HD12 ILE A 48 0.886 -3.881 -2.398 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.015 -2.506 -1.276 1.00 0.00 H new ATOM 361 N ASP A 49 1.865 -6.965 -2.640 1.00 0.00 N ATOM 362 CA ASP A 49 0.652 -7.780 -2.639 1.00 0.00 C ATOM 363 C ASP A 49 0.546 -8.666 -1.376 1.00 0.00 C ATOM 364 O ASP A 49 -0.553 -8.912 -0.888 1.00 0.00 O ATOM 365 CB ASP A 49 0.512 -8.562 -3.954 1.00 0.00 C ATOM 366 CG ASP A 49 0.702 -10.051 -3.766 1.00 0.00 C ATOM 367 OD1 ASP A 49 1.869 -10.462 -3.610 1.00 0.00 O ATOM 368 OD2 ASP A 49 -0.348 -10.735 -3.714 1.00 0.00 O ATOM 0 H ASP A 49 2.445 -7.050 -3.475 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.206 -7.109 -2.588 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -0.474 -8.376 -4.380 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.245 -8.193 -4.672 1.00 0.00 H new ATOM 373 N LYS A 50 1.685 -9.101 -0.820 1.00 0.00 N ATOM 374 CA LYS A 50 1.798 -9.877 0.417 1.00 0.00 C ATOM 375 C LYS A 50 2.274 -9.030 1.600 1.00 0.00 C ATOM 376 O LYS A 50 2.575 -9.567 2.667 1.00 0.00 O ATOM 377 CB LYS A 50 2.634 -11.153 0.211 1.00 0.00 C ATOM 378 CG LYS A 50 1.774 -12.431 0.217 1.00 0.00 C ATOM 379 CD LYS A 50 0.895 -12.568 -1.038 1.00 0.00 C ATOM 380 CE LYS A 50 -0.598 -12.243 -0.847 1.00 0.00 C ATOM 381 NZ LYS A 50 -1.377 -13.323 -0.213 1.00 0.00 N ATOM 0 H LYS A 50 2.594 -8.911 -1.242 1.00 0.00 H new ATOM 0 HA LYS A 50 0.793 -10.206 0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.169 -11.084 -0.736 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.386 -11.221 0.997 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.426 -13.301 0.294 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.137 -12.430 1.102 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.294 -11.913 -1.812 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.981 -13.589 -1.409 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.687 -11.342 -0.240 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.036 -12.017 -1.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.381 -13.054 -0.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.270 -14.198 -0.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.030 -13.479 0.755 1.00 0.00 H new ATOM 395 N ALA A 51 2.415 -7.714 1.446 1.00 0.00 N ATOM 396 CA ALA A 51 2.787 -6.873 2.574 1.00 0.00 C ATOM 397 C ALA A 51 1.838 -7.063 3.761 1.00 0.00 C ATOM 398 O ALA A 51 2.307 -6.999 4.886 1.00 0.00 O ATOM 399 CB ALA A 51 2.935 -5.413 2.166 1.00 0.00 C ATOM 0 H ALA A 51 2.279 -7.217 0.566 1.00 0.00 H new ATOM 0 HA ALA A 51 3.771 -7.198 2.913 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.213 -4.818 3.036 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.709 -5.325 1.404 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.989 -5.049 1.766 1.00 0.00 H new ATOM 405 N GLY A 52 0.550 -7.375 3.555 1.00 0.00 N ATOM 406 CA GLY A 52 -0.321 -7.749 4.662 1.00 0.00 C ATOM 407 C GLY A 52 0.113 -9.012 5.410 1.00 0.00 C ATOM 408 O GLY A 52 -0.233 -9.195 6.574 1.00 0.00 O ATOM 0 H GLY A 52 0.099 -7.374 2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.366 -6.920 5.369 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.331 -7.897 4.280 1.00 0.00 H new ATOM 412 N ALA A 53 0.810 -9.928 4.733 1.00 0.00 N ATOM 413 CA ALA A 53 1.346 -11.129 5.357 1.00 0.00 C ATOM 414 C ALA A 53 2.595 -10.762 6.150 1.00 0.00 C ATOM 415 O ALA A 53 2.793 -11.236 7.265 1.00 0.00 O ATOM 416 CB ALA A 53 1.677 -12.188 4.296 1.00 0.00 C ATOM 0 H ALA A 53 1.016 -9.853 3.737 1.00 0.00 H new ATOM 0 HA ALA A 53 0.599 -11.550 6.029 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.076 -13.078 4.782 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.772 -12.449 3.748 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.418 -11.790 3.603 1.00 0.00 H new ATOM 422 N ASN A 54 3.448 -9.928 5.549 1.00 0.00 N ATOM 423 CA ASN A 54 4.744 -9.583 6.122 1.00 0.00 C ATOM 424 C ASN A 54 4.587 -8.628 7.307 1.00 0.00 C ATOM 425 O ASN A 54 5.248 -8.799 8.328 1.00 0.00 O ATOM 426 CB ASN A 54 5.646 -8.936 5.062 1.00 0.00 C ATOM 427 CG ASN A 54 6.070 -9.905 3.963 1.00 0.00 C ATOM 428 OD1 ASN A 54 7.068 -10.605 4.097 1.00 0.00 O ATOM 429 ND2 ASN A 54 5.336 -9.954 2.855 1.00 0.00 N ATOM 0 H ASN A 54 3.257 -9.476 4.655 1.00 0.00 H new ATOM 0 HA ASN A 54 5.204 -10.506 6.474 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.121 -8.094 4.612 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.536 -8.535 5.547 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.599 -10.583 2.096 1.00 0.00 H new ATOM 0 HD22 ASN A 54 4.510 -9.363 2.764 1.00 0.00 H new ATOM 436 N TYR A 55 3.758 -7.596 7.140 1.00 0.00 N ATOM 437 CA TYR A 55 3.595 -6.461 8.038 1.00 0.00 C ATOM 438 C TYR A 55 2.111 -6.297 8.381 1.00 0.00 C ATOM 439 O TYR A 55 1.248 -6.813 7.675 1.00 0.00 O ATOM 440 CB TYR A 55 4.116 -5.189 7.347 1.00 0.00 C ATOM 441 CG TYR A 55 5.516 -5.240 6.753 1.00 0.00 C ATOM 442 CD1 TYR A 55 6.549 -5.951 7.394 1.00 0.00 C ATOM 443 CD2 TYR A 55 5.804 -4.502 5.589 1.00 0.00 C ATOM 444 CE1 TYR A 55 7.830 -6.010 6.820 1.00 0.00 C ATOM 445 CE2 TYR A 55 7.098 -4.523 5.040 1.00 0.00 C ATOM 446 CZ TYR A 55 8.107 -5.287 5.648 1.00 0.00 C ATOM 447 OH TYR A 55 9.354 -5.321 5.102 1.00 0.00 O ATOM 0 H TYR A 55 3.148 -7.530 6.325 1.00 0.00 H new ATOM 0 HA TYR A 55 4.159 -6.629 8.955 1.00 0.00 H new ATOM 0 HB2 TYR A 55 3.420 -4.930 6.549 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.087 -4.375 8.072 1.00 0.00 H new ATOM 0 HD1 TYR A 55 6.356 -6.453 8.331 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.028 -3.918 5.116 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.601 -6.611 7.279 1.00 0.00 H new ATOM 0 HE2 TYR A 55 7.316 -3.951 4.150 1.00 0.00 H new ATOM 0 HH TYR A 55 9.373 -4.767 4.294 1.00 0.00 H new ATOM 457 N SER A 56 1.811 -5.561 9.454 1.00 0.00 N ATOM 458 CA SER A 56 0.444 -5.308 9.899 1.00 0.00 C ATOM 459 C SER A 56 -0.068 -3.989 9.319 1.00 0.00 C ATOM 460 O SER A 56 0.722 -3.146 8.891 1.00 0.00 O ATOM 461 CB SER A 56 0.404 -5.285 11.431 1.00 0.00 C ATOM 462 OG SER A 56 0.605 -6.583 11.948 1.00 0.00 O ATOM 0 H SER A 56 2.519 -5.121 10.042 1.00 0.00 H new ATOM 0 HA SER A 56 -0.208 -6.105 9.542 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.173 -4.612 11.811 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.556 -4.896 11.770 1.00 0.00 H new ATOM 0 HG SER A 56 0.579 -6.553 12.927 1.00 0.00 H new ATOM 468 N GLU A 57 -1.394 -3.797 9.324 1.00 0.00 N ATOM 469 CA GLU A 57 -2.008 -2.585 8.801 1.00 0.00 C ATOM 470 C GLU A 57 -1.349 -1.334 9.389 1.00 0.00 C ATOM 471 O GLU A 57 -1.064 -0.413 8.643 1.00 0.00 O ATOM 472 CB GLU A 57 -3.536 -2.600 8.968 1.00 0.00 C ATOM 473 CG GLU A 57 -4.015 -2.774 10.412 1.00 0.00 C ATOM 474 CD GLU A 57 -5.537 -2.756 10.450 1.00 0.00 C ATOM 475 OE1 GLU A 57 -6.088 -1.638 10.376 1.00 0.00 O ATOM 476 OE2 GLU A 57 -6.113 -3.862 10.514 1.00 0.00 O ATOM 0 H GLU A 57 -2.061 -4.477 9.690 1.00 0.00 H new ATOM 0 HA GLU A 57 -1.829 -2.553 7.726 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.941 -1.668 8.574 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.947 -3.408 8.362 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.642 -3.714 10.819 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.616 -1.975 11.037 1.00 0.00 H new ATOM 483 N GLU A 58 -1.046 -1.310 10.688 1.00 0.00 N ATOM 484 CA GLU A 58 -0.333 -0.210 11.334 1.00 0.00 C ATOM 485 C GLU A 58 0.947 0.188 10.570 1.00 0.00 C ATOM 486 O GLU A 58 1.080 1.323 10.114 1.00 0.00 O ATOM 487 CB GLU A 58 -0.088 -0.585 12.806 1.00 0.00 C ATOM 488 CG GLU A 58 0.752 -1.861 12.984 1.00 0.00 C ATOM 489 CD GLU A 58 0.397 -2.632 14.248 1.00 0.00 C ATOM 490 OE1 GLU A 58 0.371 -1.994 15.321 1.00 0.00 O ATOM 491 OE2 GLU A 58 0.147 -3.849 14.101 1.00 0.00 O ATOM 0 H GLU A 58 -1.293 -2.065 11.328 1.00 0.00 H new ATOM 0 HA GLU A 58 -0.945 0.692 11.310 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.415 0.244 13.305 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -1.049 -0.720 13.303 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.610 -2.507 12.118 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.808 -1.594 13.012 1.00 0.00 H new ATOM 498 N GLU A 59 1.868 -0.760 10.386 1.00 0.00 N ATOM 499 CA GLU A 59 3.130 -0.571 9.683 1.00 0.00 C ATOM 500 C GLU A 59 2.872 -0.019 8.279 1.00 0.00 C ATOM 501 O GLU A 59 3.469 0.967 7.846 1.00 0.00 O ATOM 502 CB GLU A 59 3.841 -1.933 9.583 1.00 0.00 C ATOM 503 CG GLU A 59 4.281 -2.516 10.934 1.00 0.00 C ATOM 504 CD GLU A 59 5.584 -1.896 11.425 1.00 0.00 C ATOM 505 OE1 GLU A 59 5.526 -0.747 11.910 1.00 0.00 O ATOM 506 OE2 GLU A 59 6.618 -2.585 11.291 1.00 0.00 O ATOM 0 H GLU A 59 1.748 -1.711 10.736 1.00 0.00 H new ATOM 0 HA GLU A 59 3.753 0.140 10.226 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.174 -2.643 9.094 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.717 -1.826 8.944 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.498 -2.348 11.674 1.00 0.00 H new ATOM 0 HG3 GLU A 59 4.405 -3.595 10.840 1.00 0.00 H new ATOM 513 N ILE A 60 1.978 -0.685 7.548 1.00 0.00 N ATOM 514 CA ILE A 60 1.720 -0.375 6.149 1.00 0.00 C ATOM 515 C ILE A 60 1.130 1.036 6.076 1.00 0.00 C ATOM 516 O ILE A 60 1.590 1.859 5.293 1.00 0.00 O ATOM 517 CB ILE A 60 0.808 -1.442 5.512 1.00 0.00 C ATOM 518 CG1 ILE A 60 1.403 -2.852 5.674 1.00 0.00 C ATOM 519 CG2 ILE A 60 0.567 -1.184 4.016 1.00 0.00 C ATOM 520 CD1 ILE A 60 0.401 -3.959 5.348 1.00 0.00 C ATOM 0 H ILE A 60 1.415 -1.453 7.912 1.00 0.00 H new ATOM 0 HA ILE A 60 2.644 -0.394 5.571 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.144 -1.377 6.039 1.00 0.00 H new ATOM 0 HG12 ILE A 60 2.272 -2.952 5.023 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.755 -2.977 6.698 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.081 -1.962 3.612 1.00 0.00 H new ATOM 0 HG22 ILE A 60 0.091 -0.212 3.886 1.00 0.00 H new ATOM 0 HG23 ILE A 60 1.520 -1.195 3.487 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.877 -4.931 5.480 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.457 -3.881 6.016 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.068 -3.855 4.315 1.00 0.00 H new ATOM 532 N LEU A 61 0.131 1.318 6.914 1.00 0.00 N ATOM 533 CA LEU A 61 -0.534 2.604 7.066 1.00 0.00 C ATOM 534 C LEU A 61 0.497 3.698 7.252 1.00 0.00 C ATOM 535 O LEU A 61 0.524 4.665 6.486 1.00 0.00 O ATOM 536 CB LEU A 61 -1.494 2.547 8.263 1.00 0.00 C ATOM 537 CG LEU A 61 -2.292 3.832 8.521 1.00 0.00 C ATOM 538 CD1 LEU A 61 -3.059 4.264 7.274 1.00 0.00 C ATOM 539 CD2 LEU A 61 -3.289 3.593 9.659 1.00 0.00 C ATOM 0 H LEU A 61 -0.255 0.610 7.539 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.110 2.827 6.168 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.196 1.728 8.107 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.920 2.309 9.158 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.589 4.621 8.790 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.615 5.177 7.487 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.357 4.448 6.461 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.753 3.476 6.983 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -3.856 4.505 9.843 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.972 2.790 9.382 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.749 3.313 10.563 1.00 0.00 H new ATOM 551 N ASP A 62 1.359 3.526 8.256 1.00 0.00 N ATOM 552 CA ASP A 62 2.394 4.514 8.498 1.00 0.00 C ATOM 553 C ASP A 62 3.236 4.652 7.236 1.00 0.00 C ATOM 554 O ASP A 62 3.458 5.762 6.771 1.00 0.00 O ATOM 555 CB ASP A 62 3.230 4.198 9.749 1.00 0.00 C ATOM 556 CG ASP A 62 3.017 5.249 10.837 1.00 0.00 C ATOM 557 OD1 ASP A 62 3.420 6.410 10.599 1.00 0.00 O ATOM 558 OD2 ASP A 62 2.438 4.886 11.881 1.00 0.00 O ATOM 0 H ASP A 62 1.358 2.732 8.896 1.00 0.00 H new ATOM 0 HA ASP A 62 1.931 5.476 8.717 1.00 0.00 H new ATOM 0 HB2 ASP A 62 2.958 3.214 10.132 1.00 0.00 H new ATOM 0 HB3 ASP A 62 4.286 4.156 9.483 1.00 0.00 H new ATOM 563 N ILE A 63 3.641 3.550 6.608 1.00 0.00 N ATOM 564 CA ILE A 63 4.472 3.627 5.408 1.00 0.00 C ATOM 565 C ILE A 63 3.764 4.401 4.290 1.00 0.00 C ATOM 566 O ILE A 63 4.381 5.219 3.616 1.00 0.00 O ATOM 567 CB ILE A 63 4.928 2.219 4.987 1.00 0.00 C ATOM 568 CG1 ILE A 63 6.131 1.817 5.858 1.00 0.00 C ATOM 569 CG2 ILE A 63 5.275 2.160 3.495 1.00 0.00 C ATOM 570 CD1 ILE A 63 6.469 0.326 5.770 1.00 0.00 C ATOM 0 H ILE A 63 3.410 2.602 6.906 1.00 0.00 H new ATOM 0 HA ILE A 63 5.374 4.196 5.632 1.00 0.00 H new ATOM 0 HB ILE A 63 4.112 1.513 5.140 1.00 0.00 H new ATOM 0 HG12 ILE A 63 7.001 2.399 5.554 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.922 2.075 6.896 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.593 1.150 3.235 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.397 2.427 2.906 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.082 2.861 3.281 1.00 0.00 H new ATOM 0 HD11 ILE A 63 7.326 0.109 6.407 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.613 -0.261 6.101 1.00 0.00 H new ATOM 0 HD13 ILE A 63 6.709 0.068 4.739 1.00 0.00 H new ATOM 582 N ILE A 64 2.469 4.182 4.086 1.00 0.00 N ATOM 583 CA ILE A 64 1.698 4.898 3.079 1.00 0.00 C ATOM 584 C ILE A 64 1.720 6.395 3.387 1.00 0.00 C ATOM 585 O ILE A 64 1.980 7.218 2.507 1.00 0.00 O ATOM 586 CB ILE A 64 0.276 4.324 3.036 1.00 0.00 C ATOM 587 CG1 ILE A 64 0.340 2.870 2.551 1.00 0.00 C ATOM 588 CG2 ILE A 64 -0.628 5.134 2.100 1.00 0.00 C ATOM 589 CD1 ILE A 64 -0.793 2.053 3.164 1.00 0.00 C ATOM 0 H ILE A 64 1.925 3.501 4.616 1.00 0.00 H new ATOM 0 HA ILE A 64 2.136 4.768 2.090 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.147 4.374 4.039 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.271 2.840 1.464 1.00 0.00 H new ATOM 0 HG13 ILE A 64 1.300 2.432 2.822 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -1.628 4.700 2.094 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -0.683 6.165 2.449 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -0.217 5.114 1.090 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.733 1.024 2.809 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.706 2.068 4.250 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.751 2.482 2.871 1.00 0.00 H new ATOM 601 N LEU A 65 1.456 6.743 4.646 1.00 0.00 N ATOM 602 CA LEU A 65 1.429 8.122 5.103 1.00 0.00 C ATOM 603 C LEU A 65 2.823 8.775 5.046 1.00 0.00 C ATOM 604 O LEU A 65 2.927 9.959 4.737 1.00 0.00 O ATOM 605 CB LEU A 65 0.848 8.158 6.523 1.00 0.00 C ATOM 606 CG LEU A 65 -0.635 7.737 6.594 1.00 0.00 C ATOM 607 CD1 LEU A 65 -0.976 7.353 8.038 1.00 0.00 C ATOM 608 CD2 LEU A 65 -1.552 8.885 6.170 1.00 0.00 C ATOM 0 H LEU A 65 1.254 6.065 5.381 1.00 0.00 H new ATOM 0 HA LEU A 65 0.795 8.706 4.436 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.435 7.500 7.164 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.950 9.167 6.923 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.786 6.894 5.919 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.023 7.054 8.098 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.343 6.523 8.353 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.805 8.208 8.692 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.591 8.561 6.229 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.399 9.737 6.833 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.320 9.176 5.145 1.00 0.00 H new ATOM 620 N ASN A 66 3.881 8.018 5.355 1.00 0.00 N ATOM 621 CA ASN A 66 5.238 8.511 5.607 1.00 0.00 C ATOM 622 C ASN A 66 6.120 8.389 4.368 1.00 0.00 C ATOM 623 O ASN A 66 6.756 9.360 3.967 1.00 0.00 O ATOM 624 CB ASN A 66 5.913 7.712 6.736 1.00 0.00 C ATOM 625 CG ASN A 66 5.446 8.088 8.140 1.00 0.00 C ATOM 626 OD1 ASN A 66 6.201 8.666 8.916 1.00 0.00 O ATOM 627 ND2 ASN A 66 4.220 7.720 8.479 1.00 0.00 N ATOM 0 H ASN A 66 3.812 7.004 5.440 1.00 0.00 H new ATOM 0 HA ASN A 66 5.136 9.559 5.888 1.00 0.00 H new ATOM 0 HB2 ASN A 66 5.725 6.650 6.576 1.00 0.00 H new ATOM 0 HB3 ASN A 66 6.991 7.858 6.674 1.00 0.00 H new ATOM 0 HD21 ASN A 66 3.870 7.915 9.417 1.00 0.00 H new ATOM 0 HD22 ASN A 66 3.626 7.241 7.802 1.00 0.00 H new ATOM 634 N GLY A 67 6.203 7.181 3.807 1.00 0.00 N ATOM 635 CA GLY A 67 7.125 6.781 2.755 1.00 0.00 C ATOM 636 C GLY A 67 7.880 5.512 3.164 1.00 0.00 C ATOM 637 O GLY A 67 7.550 4.874 4.162 1.00 0.00 O ATOM 0 H GLY A 67 5.592 6.416 4.094 1.00 0.00 H new ATOM 0 HA2 GLY A 67 6.577 6.604 1.830 1.00 0.00 H new ATOM 0 HA3 GLY A 67 7.833 7.586 2.557 1.00 0.00 H new ATOM 641 N GLN A 68 8.904 5.168 2.381 1.00 0.00 N ATOM 642 CA GLN A 68 9.845 4.070 2.582 1.00 0.00 C ATOM 643 C GLN A 68 10.937 4.283 1.531 1.00 0.00 C ATOM 644 O GLN A 68 10.611 4.276 0.351 1.00 0.00 O ATOM 645 CB GLN A 68 9.214 2.678 2.321 1.00 0.00 C ATOM 646 CG GLN A 68 10.270 1.565 2.358 1.00 0.00 C ATOM 647 CD GLN A 68 10.934 1.292 3.698 1.00 0.00 C ATOM 648 OE1 GLN A 68 11.438 2.195 4.359 1.00 0.00 O ATOM 649 NE2 GLN A 68 10.997 0.020 4.072 1.00 0.00 N ATOM 0 H GLN A 68 9.110 5.689 1.529 1.00 0.00 H new ATOM 0 HA GLN A 68 10.196 4.077 3.614 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.448 2.479 3.070 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.718 2.678 1.350 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.802 0.642 2.017 1.00 0.00 H new ATOM 0 HG3 GLN A 68 11.049 1.813 1.637 1.00 0.00 H new ATOM 0 HE21 GLN A 68 10.566 -0.703 3.496 1.00 0.00 H new ATOM 0 HE22 GLN A 68 11.477 -0.235 4.935 1.00 0.00 H new ATOM 658 N GLY A 69 12.210 4.422 1.906 1.00 0.00 N ATOM 659 CA GLY A 69 13.308 4.528 0.942 1.00 0.00 C ATOM 660 C GLY A 69 13.001 5.493 -0.216 1.00 0.00 C ATOM 661 O GLY A 69 12.863 6.692 0.011 1.00 0.00 O ATOM 0 H GLY A 69 12.508 4.464 2.881 1.00 0.00 H new ATOM 0 HA2 GLY A 69 14.207 4.864 1.459 1.00 0.00 H new ATOM 0 HA3 GLY A 69 13.524 3.540 0.536 1.00 0.00 H new ATOM 665 N GLY A 70 12.883 4.985 -1.450 1.00 0.00 N ATOM 666 CA GLY A 70 12.606 5.795 -2.633 1.00 0.00 C ATOM 667 C GLY A 70 11.143 6.242 -2.757 1.00 0.00 C ATOM 668 O GLY A 70 10.828 7.111 -3.568 1.00 0.00 O ATOM 0 H GLY A 70 12.979 3.990 -1.652 1.00 0.00 H new ATOM 0 HA2 GLY A 70 13.244 6.678 -2.613 1.00 0.00 H new ATOM 0 HA3 GLY A 70 12.877 5.226 -3.522 1.00 0.00 H new ATOM 672 N MET A 71 10.233 5.636 -1.994 1.00 0.00 N ATOM 673 CA MET A 71 8.813 5.951 -2.009 1.00 0.00 C ATOM 674 C MET A 71 8.585 7.364 -1.464 1.00 0.00 C ATOM 675 O MET A 71 9.059 7.657 -0.367 1.00 0.00 O ATOM 676 CB MET A 71 8.105 4.938 -1.113 1.00 0.00 C ATOM 677 CG MET A 71 6.585 4.998 -1.109 1.00 0.00 C ATOM 678 SD MET A 71 5.890 3.548 -0.280 1.00 0.00 S ATOM 679 CE MET A 71 4.323 4.254 0.289 1.00 0.00 C ATOM 0 H MET A 71 10.473 4.896 -1.335 1.00 0.00 H new ATOM 0 HA MET A 71 8.425 5.906 -3.027 1.00 0.00 H new ATOM 0 HB2 MET A 71 8.408 3.937 -1.420 1.00 0.00 H new ATOM 0 HB3 MET A 71 8.457 5.078 -0.091 1.00 0.00 H new ATOM 0 HG2 MET A 71 6.253 5.905 -0.604 1.00 0.00 H new ATOM 0 HG3 MET A 71 6.215 5.050 -2.133 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.710 3.469 0.733 1.00 0.00 H new ATOM 0 HE2 MET A 71 4.520 5.025 1.034 1.00 0.00 H new ATOM 0 HE3 MET A 71 3.794 4.693 -0.556 1.00 0.00 H new ATOM 689 N PRO A 72 7.829 8.224 -2.166 1.00 0.00 N ATOM 690 CA PRO A 72 7.608 9.603 -1.758 1.00 0.00 C ATOM 691 C PRO A 72 6.826 9.688 -0.449 1.00 0.00 C ATOM 692 O PRO A 72 7.115 10.533 0.394 1.00 0.00 O ATOM 693 CB PRO A 72 6.858 10.265 -2.919 1.00 0.00 C ATOM 694 CG PRO A 72 6.159 9.093 -3.606 1.00 0.00 C ATOM 695 CD PRO A 72 7.163 7.958 -3.427 1.00 0.00 C ATOM 0 HA PRO A 72 8.550 10.113 -1.557 1.00 0.00 H new ATOM 0 HB2 PRO A 72 6.143 11.007 -2.564 1.00 0.00 H new ATOM 0 HB3 PRO A 72 7.540 10.779 -3.597 1.00 0.00 H new ATOM 0 HG2 PRO A 72 5.200 8.864 -3.141 1.00 0.00 H new ATOM 0 HG3 PRO A 72 5.962 9.298 -4.658 1.00 0.00 H new ATOM 0 HD2 PRO A 72 6.662 6.990 -3.410 1.00 0.00 H new ATOM 0 HD3 PRO A 72 7.877 7.932 -4.250 1.00 0.00 H new ATOM 703 N GLY A 73 5.824 8.820 -0.293 1.00 0.00 N ATOM 704 CA GLY A 73 4.981 8.793 0.885 1.00 0.00 C ATOM 705 C GLY A 73 3.894 9.860 0.827 1.00 0.00 C ATOM 706 O GLY A 73 3.928 10.782 0.013 1.00 0.00 O ATOM 0 H GLY A 73 5.580 8.116 -0.989 1.00 0.00 H new ATOM 0 HA2 GLY A 73 4.521 7.810 0.980 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.593 8.946 1.774 1.00 0.00 H new ATOM 710 N GLY A 74 2.873 9.689 1.664 1.00 0.00 N ATOM 711 CA GLY A 74 1.729 10.584 1.736 1.00 0.00 C ATOM 712 C GLY A 74 0.889 10.550 0.459 1.00 0.00 C ATOM 713 O GLY A 74 0.075 11.450 0.247 1.00 0.00 O ATOM 0 H GLY A 74 2.820 8.910 2.321 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.106 10.307 2.586 1.00 0.00 H new ATOM 0 HA3 GLY A 74 2.076 11.602 1.914 1.00 0.00 H new ATOM 717 N ILE A 75 1.070 9.501 -0.354 1.00 0.00 N ATOM 718 CA ILE A 75 0.368 9.239 -1.605 1.00 0.00 C ATOM 719 C ILE A 75 -1.134 9.087 -1.352 1.00 0.00 C ATOM 720 O ILE A 75 -1.958 9.432 -2.197 1.00 0.00 O ATOM 721 CB ILE A 75 0.971 7.959 -2.226 1.00 0.00 C ATOM 722 CG1 ILE A 75 2.386 8.185 -2.791 1.00 0.00 C ATOM 723 CG2 ILE A 75 0.071 7.338 -3.299 1.00 0.00 C ATOM 724 CD1 ILE A 75 2.424 9.073 -4.044 1.00 0.00 C ATOM 0 H ILE A 75 1.752 8.773 -0.138 1.00 0.00 H new ATOM 0 HA ILE A 75 0.490 10.072 -2.297 1.00 0.00 H new ATOM 0 HB ILE A 75 1.044 7.252 -1.400 1.00 0.00 H new ATOM 0 HG12 ILE A 75 3.007 8.638 -2.018 1.00 0.00 H new ATOM 0 HG13 ILE A 75 2.829 7.218 -3.030 1.00 0.00 H new ATOM 0 HG21 ILE A 75 0.546 6.442 -3.699 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -0.890 7.073 -2.859 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -0.084 8.056 -4.104 1.00 0.00 H new ATOM 0 HD11 ILE A 75 3.455 9.184 -4.380 1.00 0.00 H new ATOM 0 HD12 ILE A 75 1.832 8.612 -4.835 1.00 0.00 H new ATOM 0 HD13 ILE A 75 2.012 10.054 -3.807 1.00 0.00 H new ATOM 736 N ALA A 76 -1.470 8.536 -0.188 1.00 0.00 N ATOM 737 CA ALA A 76 -2.812 8.302 0.300 1.00 0.00 C ATOM 738 C ALA A 76 -2.795 8.774 1.753 1.00 0.00 C ATOM 739 O ALA A 76 -1.757 8.653 2.405 1.00 0.00 O ATOM 740 CB ALA A 76 -3.099 6.801 0.171 1.00 0.00 C ATOM 0 H ALA A 76 -0.761 8.224 0.476 1.00 0.00 H new ATOM 0 HA ALA A 76 -3.592 8.829 -0.250 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -4.106 6.591 0.532 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -3.019 6.504 -0.875 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -2.377 6.240 0.764 1.00 0.00 H new ATOM 746 N LYS A 77 -3.889 9.361 2.251 1.00 0.00 N ATOM 747 CA LYS A 77 -4.009 9.786 3.631 1.00 0.00 C ATOM 748 C LYS A 77 -5.445 9.660 4.129 1.00 0.00 C ATOM 749 O LYS A 77 -6.374 9.627 3.327 1.00 0.00 O ATOM 750 CB LYS A 77 -3.452 11.199 3.798 1.00 0.00 C ATOM 751 CG LYS A 77 -3.935 12.229 2.760 1.00 0.00 C ATOM 752 CD LYS A 77 -2.731 12.851 2.040 1.00 0.00 C ATOM 753 CE LYS A 77 -1.898 13.731 2.989 1.00 0.00 C ATOM 754 NZ LYS A 77 -0.464 13.719 2.632 1.00 0.00 N ATOM 0 H LYS A 77 -4.720 9.552 1.692 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.411 9.122 4.256 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -3.716 11.560 4.792 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -2.364 11.149 3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -4.593 11.748 2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -4.517 13.008 3.252 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -2.103 12.060 1.630 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -3.079 13.450 1.198 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -2.272 14.754 2.957 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -2.021 13.378 4.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 0.101 13.483 3.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -0.297 13.008 1.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -0.186 14.657 2.280 1.00 0.00 H new ATOM 768 N GLY A 78 -5.618 9.577 5.451 1.00 0.00 N ATOM 769 CA GLY A 78 -6.917 9.324 6.056 1.00 0.00 C ATOM 770 C GLY A 78 -7.545 8.087 5.420 1.00 0.00 C ATOM 771 O GLY A 78 -6.831 7.125 5.132 1.00 0.00 O ATOM 0 H GLY A 78 -4.860 9.684 6.125 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -6.807 9.177 7.130 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -7.568 10.187 5.918 1.00 0.00 H new ATOM 775 N ALA A 79 -8.848 8.152 5.125 1.00 0.00 N ATOM 776 CA ALA A 79 -9.623 7.049 4.577 1.00 0.00 C ATOM 777 C ALA A 79 -8.900 6.327 3.438 1.00 0.00 C ATOM 778 O ALA A 79 -8.954 5.102 3.382 1.00 0.00 O ATOM 779 CB ALA A 79 -10.997 7.550 4.128 1.00 0.00 C ATOM 0 H ALA A 79 -9.401 8.997 5.267 1.00 0.00 H new ATOM 0 HA ALA A 79 -9.751 6.313 5.370 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -11.571 6.719 3.719 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -11.527 7.972 4.982 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -10.873 8.316 3.363 1.00 0.00 H new ATOM 785 N GLU A 80 -8.217 7.059 2.548 1.00 0.00 N ATOM 786 CA GLU A 80 -7.384 6.449 1.520 1.00 0.00 C ATOM 787 C GLU A 80 -6.389 5.466 2.158 1.00 0.00 C ATOM 788 O GLU A 80 -6.421 4.271 1.866 1.00 0.00 O ATOM 789 CB GLU A 80 -6.642 7.533 0.708 1.00 0.00 C ATOM 790 CG GLU A 80 -7.134 7.775 -0.729 1.00 0.00 C ATOM 791 CD GLU A 80 -7.908 9.076 -0.908 1.00 0.00 C ATOM 792 OE1 GLU A 80 -7.458 10.090 -0.333 1.00 0.00 O ATOM 793 OE2 GLU A 80 -8.902 9.043 -1.663 1.00 0.00 O ATOM 0 H GLU A 80 -8.230 8.079 2.525 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.025 5.894 0.834 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -6.710 8.474 1.254 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -5.586 7.264 0.666 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -6.275 7.780 -1.400 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.769 6.942 -1.030 1.00 0.00 H new ATOM 800 N ALA A 81 -5.485 5.963 3.010 1.00 0.00 N ATOM 801 CA ALA A 81 -4.410 5.159 3.566 1.00 0.00 C ATOM 802 C ALA A 81 -4.952 4.097 4.516 1.00 0.00 C ATOM 803 O ALA A 81 -4.453 2.977 4.530 1.00 0.00 O ATOM 804 CB ALA A 81 -3.401 6.062 4.270 1.00 0.00 C ATOM 0 H ALA A 81 -5.485 6.932 3.328 1.00 0.00 H new ATOM 0 HA ALA A 81 -3.906 4.639 2.752 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.597 5.455 4.685 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.987 6.772 3.554 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.898 6.605 5.074 1.00 0.00 H new ATOM 810 N GLU A 82 -5.967 4.443 5.308 1.00 0.00 N ATOM 811 CA GLU A 82 -6.623 3.519 6.218 1.00 0.00 C ATOM 812 C GLU A 82 -7.186 2.340 5.423 1.00 0.00 C ATOM 813 O GLU A 82 -6.864 1.181 5.693 1.00 0.00 O ATOM 814 CB GLU A 82 -7.724 4.268 6.978 1.00 0.00 C ATOM 815 CG GLU A 82 -7.141 5.322 7.929 1.00 0.00 C ATOM 816 CD GLU A 82 -8.246 6.175 8.538 1.00 0.00 C ATOM 817 OE1 GLU A 82 -8.893 5.674 9.481 1.00 0.00 O ATOM 818 OE2 GLU A 82 -8.439 7.302 8.033 1.00 0.00 O ATOM 0 H GLU A 82 -6.357 5.385 5.332 1.00 0.00 H new ATOM 0 HA GLU A 82 -5.913 3.124 6.945 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -8.394 4.751 6.266 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -8.323 3.556 7.547 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -6.577 4.830 8.722 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -6.441 5.959 7.388 1.00 0.00 H new ATOM 825 N ALA A 83 -8.012 2.650 4.418 1.00 0.00 N ATOM 826 CA ALA A 83 -8.616 1.646 3.563 1.00 0.00 C ATOM 827 C ALA A 83 -7.523 0.803 2.909 1.00 0.00 C ATOM 828 O ALA A 83 -7.582 -0.421 3.010 1.00 0.00 O ATOM 829 CB ALA A 83 -9.552 2.302 2.544 1.00 0.00 C ATOM 0 H ALA A 83 -8.275 3.607 4.182 1.00 0.00 H new ATOM 0 HA ALA A 83 -9.232 0.973 4.159 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -9.996 1.534 1.911 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -10.341 2.841 3.069 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -8.986 2.999 1.926 1.00 0.00 H new ATOM 835 N VAL A 84 -6.519 1.447 2.290 1.00 0.00 N ATOM 836 CA VAL A 84 -5.337 0.758 1.775 1.00 0.00 C ATOM 837 C VAL A 84 -4.826 -0.234 2.821 1.00 0.00 C ATOM 838 O VAL A 84 -4.845 -1.430 2.583 1.00 0.00 O ATOM 839 CB VAL A 84 -4.214 1.740 1.376 1.00 0.00 C ATOM 840 CG1 VAL A 84 -2.908 0.997 1.090 1.00 0.00 C ATOM 841 CG2 VAL A 84 -4.500 2.584 0.129 1.00 0.00 C ATOM 0 H VAL A 84 -6.509 2.455 2.136 1.00 0.00 H new ATOM 0 HA VAL A 84 -5.631 0.225 0.871 1.00 0.00 H new ATOM 0 HB VAL A 84 -4.144 2.403 2.238 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -2.135 1.714 0.812 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -2.595 0.454 1.982 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -3.062 0.293 0.272 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -3.653 3.241 -0.068 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -4.657 1.927 -0.727 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -5.394 3.185 0.294 1.00 0.00 H new ATOM 851 N ALA A 85 -4.323 0.243 3.958 1.00 0.00 N ATOM 852 CA ALA A 85 -3.638 -0.590 4.935 1.00 0.00 C ATOM 853 C ALA A 85 -4.494 -1.784 5.355 1.00 0.00 C ATOM 854 O ALA A 85 -4.020 -2.920 5.338 1.00 0.00 O ATOM 855 CB ALA A 85 -3.265 0.273 6.132 1.00 0.00 C ATOM 0 H ALA A 85 -4.382 1.225 4.226 1.00 0.00 H new ATOM 0 HA ALA A 85 -2.734 -1.002 4.486 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -2.750 -0.337 6.874 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -2.609 1.081 5.808 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -4.169 0.694 6.572 1.00 0.00 H new ATOM 861 N ALA A 86 -5.759 -1.530 5.704 1.00 0.00 N ATOM 862 CA ALA A 86 -6.686 -2.581 6.102 1.00 0.00 C ATOM 863 C ALA A 86 -6.838 -3.623 4.987 1.00 0.00 C ATOM 864 O ALA A 86 -6.639 -4.818 5.206 1.00 0.00 O ATOM 865 CB ALA A 86 -8.029 -1.953 6.480 1.00 0.00 C ATOM 0 H ALA A 86 -6.163 -0.593 5.717 1.00 0.00 H new ATOM 0 HA ALA A 86 -6.292 -3.104 6.973 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -8.726 -2.736 6.779 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -7.886 -1.259 7.309 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -8.433 -1.415 5.622 1.00 0.00 H new ATOM 871 N TRP A 87 -7.167 -3.172 3.774 1.00 0.00 N ATOM 872 CA TRP A 87 -7.273 -4.038 2.603 1.00 0.00 C ATOM 873 C TRP A 87 -5.974 -4.822 2.388 1.00 0.00 C ATOM 874 O TRP A 87 -6.000 -6.012 2.102 1.00 0.00 O ATOM 875 CB TRP A 87 -7.629 -3.176 1.390 1.00 0.00 C ATOM 876 CG TRP A 87 -7.318 -3.728 0.033 1.00 0.00 C ATOM 877 CD1 TRP A 87 -8.133 -4.420 -0.794 1.00 0.00 C ATOM 878 CD2 TRP A 87 -6.056 -3.613 -0.673 1.00 0.00 C ATOM 879 NE1 TRP A 87 -7.410 -4.856 -1.892 1.00 0.00 N ATOM 880 CE2 TRP A 87 -6.104 -4.400 -1.855 1.00 0.00 C ATOM 881 CE3 TRP A 87 -4.864 -2.915 -0.425 1.00 0.00 C ATOM 882 CZ2 TRP A 87 -4.968 -4.551 -2.671 1.00 0.00 C ATOM 883 CZ3 TRP A 87 -3.770 -3.019 -1.288 1.00 0.00 C ATOM 884 CH2 TRP A 87 -3.789 -3.889 -2.367 1.00 0.00 C ATOM 0 H TRP A 87 -7.368 -2.191 3.578 1.00 0.00 H new ATOM 0 HA TRP A 87 -8.061 -4.776 2.753 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -8.698 -2.964 1.430 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -7.111 -2.222 1.492 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.184 -4.604 -0.625 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -7.793 -5.440 -2.635 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.791 -2.285 0.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.015 -5.188 -3.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -2.895 -2.411 -1.111 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -2.901 -4.048 -2.960 1.00 0.00 H new ATOM 895 N LEU A 88 -4.824 -4.166 2.527 1.00 0.00 N ATOM 896 CA LEU A 88 -3.525 -4.792 2.330 1.00 0.00 C ATOM 897 C LEU A 88 -3.346 -5.921 3.338 1.00 0.00 C ATOM 898 O LEU A 88 -3.033 -7.046 2.959 1.00 0.00 O ATOM 899 CB LEU A 88 -2.392 -3.756 2.406 1.00 0.00 C ATOM 900 CG LEU A 88 -1.603 -3.687 1.087 1.00 0.00 C ATOM 901 CD1 LEU A 88 -1.226 -2.262 0.707 1.00 0.00 C ATOM 902 CD2 LEU A 88 -0.494 -4.708 0.963 1.00 0.00 C ATOM 0 H LEU A 88 -4.770 -3.180 2.781 1.00 0.00 H new ATOM 0 HA LEU A 88 -3.480 -5.222 1.329 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -2.809 -2.775 2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -1.717 -4.013 3.222 1.00 0.00 H new ATOM 0 HG LEU A 88 -2.296 -4.007 0.309 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -0.671 -2.270 -0.231 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -2.131 -1.666 0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -0.606 -1.828 1.492 1.00 0.00 H new ATOM 0 HD21 LEU A 88 0.008 -4.586 0.003 1.00 0.00 H new ATOM 0 HD22 LEU A 88 0.225 -4.564 1.769 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -0.915 -5.712 1.027 1.00 0.00 H new ATOM 914 N ALA A 89 -3.600 -5.635 4.615 1.00 0.00 N ATOM 915 CA ALA A 89 -3.622 -6.636 5.673 1.00 0.00 C ATOM 916 C ALA A 89 -4.556 -7.790 5.305 1.00 0.00 C ATOM 917 O ALA A 89 -4.222 -8.952 5.517 1.00 0.00 O ATOM 918 CB ALA A 89 -3.999 -5.993 7.008 1.00 0.00 C ATOM 0 H ALA A 89 -3.798 -4.690 4.944 1.00 0.00 H new ATOM 0 HA ALA A 89 -2.622 -7.055 5.784 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -4.011 -6.754 7.788 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -3.268 -5.225 7.261 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -4.987 -5.540 6.928 1.00 0.00 H new ATOM 924 N GLU A 90 -5.708 -7.476 4.716 1.00 0.00 N ATOM 925 CA GLU A 90 -6.693 -8.456 4.282 1.00 0.00 C ATOM 926 C GLU A 90 -6.248 -9.212 3.010 1.00 0.00 C ATOM 927 O GLU A 90 -6.704 -10.327 2.769 1.00 0.00 O ATOM 928 CB GLU A 90 -8.035 -7.716 4.160 1.00 0.00 C ATOM 929 CG GLU A 90 -9.258 -8.619 3.925 1.00 0.00 C ATOM 930 CD GLU A 90 -9.515 -8.966 2.458 1.00 0.00 C ATOM 931 OE1 GLU A 90 -8.914 -8.304 1.584 1.00 0.00 O ATOM 932 OE2 GLU A 90 -10.354 -9.867 2.242 1.00 0.00 O ATOM 0 H GLU A 90 -5.985 -6.513 4.525 1.00 0.00 H new ATOM 0 HA GLU A 90 -6.804 -9.259 5.011 1.00 0.00 H new ATOM 0 HB2 GLU A 90 -8.198 -7.139 5.070 1.00 0.00 H new ATOM 0 HB3 GLU A 90 -7.966 -7.003 3.339 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -9.125 -9.544 4.486 1.00 0.00 H new ATOM 0 HG3 GLU A 90 -10.142 -8.125 4.329 1.00 0.00 H new ATOM 939 N LYS A 91 -5.282 -8.684 2.244 1.00 0.00 N ATOM 940 CA LYS A 91 -4.821 -9.249 0.970 1.00 0.00 C ATOM 941 C LYS A 91 -4.005 -10.541 1.187 1.00 0.00 C ATOM 942 O LYS A 91 -3.663 -11.269 0.250 1.00 0.00 O ATOM 943 CB LYS A 91 -3.986 -8.159 0.252 1.00 0.00 C ATOM 944 CG LYS A 91 -4.404 -7.797 -1.182 1.00 0.00 C ATOM 945 CD LYS A 91 -3.481 -8.332 -2.287 1.00 0.00 C ATOM 946 CE LYS A 91 -3.364 -9.858 -2.245 1.00 0.00 C ATOM 947 NZ LYS A 91 -2.944 -10.434 -3.541 1.00 0.00 N ATOM 0 H LYS A 91 -4.788 -7.830 2.501 1.00 0.00 H new ATOM 0 HA LYS A 91 -5.674 -9.533 0.353 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -4.021 -7.252 0.855 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.947 -8.487 0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -5.411 -8.176 -1.357 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -4.453 -6.711 -1.266 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -3.864 -8.024 -3.260 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -2.491 -7.889 -2.179 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -2.646 -10.142 -1.476 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -4.325 -10.284 -1.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -3.027 -11.470 -3.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -3.553 -10.065 -4.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -1.956 -10.173 -3.733 1.00 0.00 H new ATOM 961 N LYS A 92 -3.615 -10.794 2.431 1.00 0.00 N ATOM 962 CA LYS A 92 -2.496 -11.649 2.754 1.00 0.00 C ATOM 963 C LYS A 92 -2.760 -13.138 2.547 1.00 0.00 C ATOM 964 O LYS A 92 -3.925 -13.565 2.668 1.00 0.00 O ATOM 965 CB LYS A 92 -2.109 -11.349 4.189 1.00 0.00 C ATOM 966 CG LYS A 92 -3.172 -11.801 5.199 1.00 0.00 C ATOM 967 CD LYS A 92 -2.741 -11.401 6.613 1.00 0.00 C ATOM 968 CE LYS A 92 -3.885 -11.639 7.609 1.00 0.00 C ATOM 969 NZ LYS A 92 -3.423 -12.353 8.814 1.00 0.00 N ATOM 970 OXT LYS A 92 -1.763 -13.828 2.231 1.00 0.00 O ATOM 0 H LYS A 92 -4.079 -10.402 3.250 1.00 0.00 H new ATOM 0 HA LYS A 92 -1.682 -11.430 2.063 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -1.165 -11.844 4.417 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -1.942 -10.277 4.299 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -4.133 -11.346 4.959 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -3.307 -12.881 5.141 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.866 -11.978 6.910 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.450 -10.351 6.628 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.320 -10.682 7.898 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -4.674 -12.215 7.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -4.224 -12.495 9.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -3.031 -13.277 8.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -2.688 -11.792 9.290 1.00 0.00 H new TER 984 LYS A 92 HETATM 985 FE HEC A 93 5.278 1.882 -1.882 1.00 0.00 FE HETATM 986 CHA HEC A 93 7.790 0.420 -0.068 1.00 0.00 C HETATM 987 CHB HEC A 93 2.918 0.474 0.185 1.00 0.00 C HETATM 988 CHC HEC A 93 2.958 3.803 -3.453 1.00 0.00 C HETATM 989 CHD HEC A 93 7.716 2.997 -4.172 1.00 0.00 C HETATM 990 NA HEC A 93 5.344 0.716 -0.195 1.00 0.00 N HETATM 991 C1A HEC A 93 6.483 0.253 0.354 1.00 0.00 C HETATM 992 C2A HEC A 93 6.139 -0.574 1.477 1.00 0.00 C HETATM 993 C3A HEC A 93 4.762 -0.595 1.563 1.00 0.00 C HETATM 994 C4A HEC A 93 4.262 0.230 0.481 1.00 0.00 C HETATM 995 CMA HEC A 93 3.930 -1.332 2.583 1.00 0.00 C HETATM 996 CAA HEC A 93 7.175 -1.321 2.289 1.00 0.00 C HETATM 997 CBA HEC A 93 7.847 -2.421 1.471 1.00 0.00 C HETATM 998 CGA HEC A 93 9.280 -2.728 1.890 1.00 0.00 C HETATM 999 O1A HEC A 93 9.668 -3.905 1.742 1.00 0.00 O HETATM 1000 O2A HEC A 93 9.977 -1.777 2.304 1.00 0.00 O HETATM 1001 NB HEC A 93 3.313 2.065 -1.702 1.00 0.00 N HETATM 1002 C1B HEC A 93 2.538 1.370 -0.816 1.00 0.00 C HETATM 1003 C2B HEC A 93 1.172 1.698 -1.106 1.00 0.00 C HETATM 1004 C3B HEC A 93 1.186 2.741 -2.011 1.00 0.00 C HETATM 1005 C4B HEC A 93 2.551 2.918 -2.444 1.00 0.00 C HETATM 1006 CMB HEC A 93 -0.007 0.884 -0.632 1.00 0.00 C HETATM 1007 CAB HEC A 93 -0.012 3.430 -2.603 1.00 0.00 C HETATM 1008 CBB HEC A 93 -0.905 4.131 -1.573 1.00 0.00 C HETATM 1009 NC HEC A 93 5.338 3.200 -3.505 1.00 0.00 N HETATM 1010 C1C HEC A 93 4.256 3.873 -3.944 1.00 0.00 C HETATM 1011 C2C HEC A 93 4.653 4.661 -5.087 1.00 0.00 C HETATM 1012 C3C HEC A 93 5.992 4.419 -5.312 1.00 0.00 C HETATM 1013 C4C HEC A 93 6.422 3.488 -4.292 1.00 0.00 C HETATM 1014 CMC HEC A 93 3.710 5.455 -5.959 1.00 0.00 C HETATM 1015 CAC HEC A 93 6.824 4.919 -6.482 1.00 0.00 C HETATM 1016 CBC HEC A 93 7.046 6.432 -6.529 1.00 0.00 C HETATM 1017 ND HEC A 93 7.384 1.728 -2.084 1.00 0.00 N HETATM 1018 C1D HEC A 93 8.128 2.204 -3.113 1.00 0.00 C HETATM 1019 C2D HEC A 93 9.483 1.740 -2.929 1.00 0.00 C HETATM 1020 C3D HEC A 93 9.538 1.123 -1.694 1.00 0.00 C HETATM 1021 C4D HEC A 93 8.176 1.070 -1.217 1.00 0.00 C HETATM 1022 CMD HEC A 93 10.562 1.835 -3.978 1.00 0.00 C HETATM 1023 CAD HEC A 93 10.724 0.489 -0.973 1.00 0.00 C HETATM 1024 CBD HEC A 93 12.026 1.289 -0.837 1.00 0.00 C HETATM 1025 CGD HEC A 93 12.918 1.326 -2.062 1.00 0.00 C HETATM 1026 O1D HEC A 93 13.153 0.238 -2.630 1.00 0.00 O HETATM 1027 O2D HEC A 93 13.362 2.449 -2.387 1.00 0.00 O HETATM 0 HMD3 HEC A 93 10.257 1.279 -4.865 1.00 0.00 H new HETATM 0 HMD2 HEC A 93 10.721 2.880 -4.242 1.00 0.00 H new HETATM 0 HMD1 HEC A 93 11.488 1.415 -3.586 1.00 0.00 H new HETATM 0 HMC3 HEC A 93 2.977 4.784 -6.407 1.00 0.00 H new HETATM 0 HMC2 HEC A 93 3.196 6.202 -5.354 1.00 0.00 H new HETATM 0 HMC1 HEC A 93 4.275 5.953 -6.747 1.00 0.00 H new HETATM 0 HMB3 HEC A 93 0.068 -0.129 -1.026 1.00 0.00 H new HETATM 0 HMB2 HEC A 93 -0.011 0.850 0.457 1.00 0.00 H new HETATM 0 HMB1 HEC A 93 -0.931 1.343 -0.984 1.00 0.00 H new HETATM 0 HMA3 HEC A 93 4.135 -2.400 2.517 1.00 0.00 H new HETATM 0 HMA2 HEC A 93 4.180 -0.976 3.582 1.00 0.00 H new HETATM 0 HMA1 HEC A 93 2.873 -1.153 2.388 1.00 0.00 H new HETATM 0 HBD2 HEC A 93 11.772 2.314 -0.567 1.00 0.00 H new HETATM 0 HBD1 HEC A 93 12.599 0.873 -0.008 1.00 0.00 H new HETATM 0 HBC3 HEC A 93 6.083 6.939 -6.596 1.00 0.00 H new HETATM 0 HBC2 HEC A 93 7.563 6.752 -5.624 1.00 0.00 H new HETATM 0 HBC1 HEC A 93 7.650 6.684 -7.400 1.00 0.00 H new HETATM 0 HBB3 HEC A 93 -1.278 3.399 -0.857 1.00 0.00 H new HETATM 0 HBB2 HEC A 93 -0.327 4.891 -1.047 1.00 0.00 H new HETATM 0 HBB1 HEC A 93 -1.746 4.603 -2.082 1.00 0.00 H new HETATM 0 HBA2 HEC A 93 7.254 -3.332 1.553 1.00 0.00 H new HETATM 0 HBA1 HEC A 93 7.842 -2.131 0.420 1.00 0.00 H new HETATM 0 HAD2 HEC A 93 10.395 0.223 0.032 1.00 0.00 H new HETATM 0 HAD1 HEC A 93 10.962 -0.442 -1.487 1.00 0.00 H new HETATM 0 HAA2 HEC A 93 7.930 -0.621 2.648 1.00 0.00 H new HETATM 0 HAA1 HEC A 93 6.702 -1.758 3.168 1.00 0.00 H new HETATM 0 HHD HEC A 93 8.441 3.247 -4.947 1.00 0.00 H new HETATM 0 HHC HEC A 93 2.212 4.475 -3.877 1.00 0.00 H new HETATM 0 HHB HEC A 93 2.147 -0.049 0.750 1.00 0.00 H new HETATM 0 HHA HEC A 93 8.577 0.003 0.561 1.00 0.00 H new HETATM 0 H2D HEC A 93 13.940 2.357 -3.173 1.00 0.00 H new HETATM 0 H2A HEC A 93 10.837 -1.773 1.834 1.00 0.00 H new