USER MOD reduce.3.24.130724 H: found=0, std=0, add=642, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 642 hydrogens (31 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 Set 1.1: A 1 ALA N :NH3+ -162:sc= 1.3 (180deg=1.14) USER MOD Set 1.2: A 80 GLN : amide:sc= -2.04! C(o=-0.74!,f=-1.7!) USER MOD Single : A 3 THR OG1 : rot -170:sc= -0.199 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.499 F(o=-2.8,f=-0.5) USER MOD Single : A 16 ASN : amide:sc= -2.83! C(o=-2.8!,f=-9!) USER MOD Single : A 27 LYS NZ :NH3+ -143:sc= 0.663 (180deg=0.029) USER MOD Single : A 30 LYS NZ :NH3+ -111:sc= 0.243 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= -1.21 USER MOD Single : A 33 THR OG1 : rot 106:sc= 0.127 USER MOD Single : A 42 SER OG : rot -130:sc= 0.393 USER MOD Single : A 43 MET CE :methyl -162:sc= -3.27! (180deg=-4.03!) USER MOD Single : A 57 LYS NZ :NH3+ 144:sc= 1.22 (180deg=0.914) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc= 1.2 K(o=1.2,f=-0.015) USER MOD Single : A 67 LYS NZ :NH3+ 159:sc= 0.517 (180deg=-0.101) USER MOD Single : A 68 THR OG1 : rot 180:sc= -1.9! USER MOD Single : A 73 THR OG1 : rot 80:sc= 1.27 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 101 SXH O33 : rot -153:sc= 0.0713! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.908 -5.686 4.559 1.00 1.43 N ATOM 2 CA ALA A 1 13.613 -6.594 3.466 1.00 0.89 C ATOM 3 C ALA A 1 12.254 -7.218 3.693 1.00 0.84 C ATOM 4 O ALA A 1 11.780 -7.275 4.830 1.00 1.31 O ATOM 5 CB ALA A 1 14.688 -7.661 3.351 1.00 1.02 C ATOM 0 H1 ALA A 1 14.670 -5.037 4.275 1.00 1.43 H new ATOM 0 H2 ALA A 1 13.056 -5.138 4.795 1.00 1.43 H new ATOM 0 H3 ALA A 1 14.210 -6.231 5.392 1.00 1.43 H new ATOM 0 HA ALA A 1 13.599 -6.039 2.528 1.00 0.89 H new ATOM 0 HB1 ALA A 1 14.448 -8.332 2.526 1.00 1.02 H new ATOM 0 HB2 ALA A 1 15.652 -7.188 3.165 1.00 1.02 H new ATOM 0 HB3 ALA A 1 14.736 -8.231 4.279 1.00 1.02 H new ATOM 13 N ALA A 2 11.627 -7.679 2.627 1.00 0.70 N ATOM 14 CA ALA A 2 10.295 -8.243 2.697 1.00 0.62 C ATOM 15 C ALA A 2 10.093 -9.187 1.529 1.00 0.65 C ATOM 16 O ALA A 2 11.056 -9.534 0.839 1.00 0.87 O ATOM 17 CB ALA A 2 9.244 -7.126 2.664 1.00 0.59 C ATOM 0 H ALA A 2 12.028 -7.672 1.689 1.00 0.70 H new ATOM 0 HA ALA A 2 10.182 -8.793 3.631 1.00 0.62 H new ATOM 0 HB1 ALA A 2 8.247 -7.563 2.717 1.00 0.59 H new ATOM 0 HB2 ALA A 2 9.394 -6.460 3.514 1.00 0.59 H new ATOM 0 HB3 ALA A 2 9.343 -6.560 1.738 1.00 0.59 H new ATOM 23 N THR A 3 8.868 -9.593 1.306 1.00 0.51 N ATOM 24 CA THR A 3 8.516 -10.460 0.221 1.00 0.54 C ATOM 25 C THR A 3 7.230 -9.914 -0.349 1.00 0.42 C ATOM 26 O THR A 3 6.795 -8.832 0.081 1.00 0.37 O ATOM 27 CB THR A 3 8.276 -11.916 0.703 1.00 0.64 C ATOM 28 OG1 THR A 3 7.219 -11.928 1.684 1.00 0.63 O ATOM 29 CG2 THR A 3 9.539 -12.517 1.315 1.00 0.82 C ATOM 0 H THR A 3 8.075 -9.322 1.888 1.00 0.51 H new ATOM 0 HA THR A 3 9.323 -10.491 -0.511 1.00 0.54 H new ATOM 0 HB THR A 3 7.997 -12.518 -0.162 1.00 0.64 H new ATOM 0 HG1 THR A 3 7.172 -12.812 2.103 1.00 0.63 H new ATOM 0 HG21 THR A 3 9.335 -13.537 1.642 1.00 0.82 H new ATOM 0 HG22 THR A 3 10.335 -12.527 0.570 1.00 0.82 H new ATOM 0 HG23 THR A 3 9.850 -11.917 2.170 1.00 0.82 H new ATOM 37 N GLN A 4 6.583 -10.644 -1.235 1.00 0.44 N ATOM 38 CA GLN A 4 5.299 -10.227 -1.737 1.00 0.42 C ATOM 39 C GLN A 4 4.306 -10.317 -0.590 1.00 0.38 C ATOM 40 O GLN A 4 3.549 -9.383 -0.351 1.00 0.38 O ATOM 41 CB GLN A 4 4.896 -11.079 -2.981 1.00 0.52 C ATOM 42 CG GLN A 4 3.534 -10.776 -3.645 1.00 0.66 C ATOM 43 CD GLN A 4 2.368 -11.518 -3.006 1.00 0.76 C ATOM 44 OE1 GLN A 4 1.745 -10.917 -2.042 1.00 1.24 O flip ATOM 45 NE2 GLN A 4 2.032 -12.630 -3.406 1.00 0.63 N flip ATOM 0 H GLN A 4 6.927 -11.524 -1.618 1.00 0.44 H new ATOM 0 HA GLN A 4 5.322 -9.196 -2.090 1.00 0.42 H new ATOM 0 HB2 GLN A 4 5.672 -10.958 -3.737 1.00 0.52 H new ATOM 0 HB3 GLN A 4 4.899 -12.128 -2.685 1.00 0.52 H new ATOM 0 HG2 GLN A 4 3.344 -9.704 -3.593 1.00 0.66 H new ATOM 0 HG3 GLN A 4 3.587 -11.040 -4.701 1.00 0.66 H new ATOM 0 HE21 GLN A 4 2.545 -13.075 -4.167 1.00 0.63 H new ATOM 0 HE22 GLN A 4 1.240 -13.109 -2.977 1.00 0.63 H new ATOM 54 N GLU A 5 4.375 -11.419 0.151 1.00 0.40 N ATOM 55 CA GLU A 5 3.518 -11.645 1.320 1.00 0.46 C ATOM 56 C GLU A 5 3.668 -10.532 2.339 1.00 0.37 C ATOM 57 O GLU A 5 2.694 -9.938 2.773 1.00 0.37 O ATOM 58 CB GLU A 5 3.879 -12.963 2.003 1.00 0.63 C ATOM 59 CG GLU A 5 3.547 -14.194 1.210 1.00 1.35 C ATOM 60 CD GLU A 5 2.086 -14.275 0.906 1.00 1.79 C ATOM 61 OE1 GLU A 5 1.279 -14.240 1.848 1.00 2.08 O ATOM 62 OE2 GLU A 5 1.713 -14.391 -0.289 1.00 2.43 O ATOM 0 H GLU A 5 5.025 -12.182 -0.038 1.00 0.40 H new ATOM 0 HA GLU A 5 2.490 -11.673 0.960 1.00 0.46 H new ATOM 0 HB2 GLU A 5 4.947 -12.964 2.218 1.00 0.63 H new ATOM 0 HB3 GLU A 5 3.361 -13.014 2.961 1.00 0.63 H new ATOM 0 HG2 GLU A 5 4.113 -14.191 0.279 1.00 1.35 H new ATOM 0 HG3 GLU A 5 3.853 -15.080 1.767 1.00 1.35 H new ATOM 69 N GLU A 6 4.898 -10.246 2.668 1.00 0.36 N ATOM 70 CA GLU A 6 5.244 -9.280 3.712 1.00 0.37 C ATOM 71 C GLU A 6 4.731 -7.894 3.417 1.00 0.29 C ATOM 72 O GLU A 6 4.117 -7.258 4.291 1.00 0.31 O ATOM 73 CB GLU A 6 6.732 -9.248 3.923 1.00 0.46 C ATOM 74 CG GLU A 6 7.277 -10.523 4.497 1.00 0.67 C ATOM 75 CD GLU A 6 6.861 -10.706 5.917 1.00 1.38 C ATOM 76 OE1 GLU A 6 7.495 -10.134 6.828 1.00 1.91 O ATOM 77 OE2 GLU A 6 5.912 -11.463 6.156 1.00 2.07 O ATOM 0 H GLU A 6 5.709 -10.675 2.222 1.00 0.36 H new ATOM 0 HA GLU A 6 4.753 -9.614 4.626 1.00 0.37 H new ATOM 0 HB2 GLU A 6 7.223 -9.047 2.971 1.00 0.46 H new ATOM 0 HB3 GLU A 6 6.980 -8.422 4.590 1.00 0.46 H new ATOM 0 HG2 GLU A 6 6.929 -11.368 3.903 1.00 0.67 H new ATOM 0 HG3 GLU A 6 8.365 -10.516 4.434 1.00 0.67 H new ATOM 84 N ILE A 7 4.998 -7.403 2.211 1.00 0.24 N ATOM 85 CA ILE A 7 4.495 -6.113 1.805 1.00 0.19 C ATOM 86 C ILE A 7 2.981 -6.110 1.824 1.00 0.17 C ATOM 87 O ILE A 7 2.368 -5.292 2.512 1.00 0.20 O ATOM 88 CB ILE A 7 4.990 -5.765 0.409 1.00 0.18 C ATOM 89 CG1 ILE A 7 6.503 -5.770 0.409 1.00 0.23 C ATOM 90 CG2 ILE A 7 4.460 -4.394 -0.016 1.00 0.19 C ATOM 91 CD1 ILE A 7 7.091 -5.598 -0.942 1.00 0.25 C ATOM 0 H ILE A 7 5.558 -7.883 1.507 1.00 0.24 H new ATOM 0 HA ILE A 7 4.862 -5.365 2.508 1.00 0.19 H new ATOM 0 HB ILE A 7 4.624 -6.504 -0.303 1.00 0.18 H new ATOM 0 HG12 ILE A 7 6.862 -4.971 1.058 1.00 0.23 H new ATOM 0 HG13 ILE A 7 6.856 -6.709 0.834 1.00 0.23 H new ATOM 0 HG21 ILE A 7 4.822 -4.158 -1.017 1.00 0.19 H new ATOM 0 HG22 ILE A 7 3.370 -4.410 -0.019 1.00 0.19 H new ATOM 0 HG23 ILE A 7 4.810 -3.636 0.684 1.00 0.19 H new ATOM 0 HD11 ILE A 7 8.179 -5.611 -0.870 1.00 0.25 H new ATOM 0 HD12 ILE A 7 6.761 -6.411 -1.589 1.00 0.25 H new ATOM 0 HD13 ILE A 7 6.766 -4.646 -1.362 1.00 0.25 H new ATOM 103 N VAL A 8 2.396 -7.048 1.104 1.00 0.15 N ATOM 104 CA VAL A 8 0.943 -7.125 0.965 1.00 0.15 C ATOM 105 C VAL A 8 0.236 -7.211 2.319 1.00 0.17 C ATOM 106 O VAL A 8 -0.681 -6.435 2.573 1.00 0.19 O ATOM 107 CB VAL A 8 0.511 -8.287 0.027 1.00 0.16 C ATOM 108 CG1 VAL A 8 -1.002 -8.479 0.029 1.00 0.20 C ATOM 109 CG2 VAL A 8 0.974 -7.981 -1.383 1.00 0.18 C ATOM 0 H VAL A 8 2.904 -7.775 0.600 1.00 0.15 H new ATOM 0 HA VAL A 8 0.628 -6.192 0.497 1.00 0.15 H new ATOM 0 HB VAL A 8 0.968 -9.207 0.391 1.00 0.16 H new ATOM 0 HG11 VAL A 8 -1.265 -9.300 -0.638 1.00 0.20 H new ATOM 0 HG12 VAL A 8 -1.338 -8.711 1.040 1.00 0.20 H new ATOM 0 HG13 VAL A 8 -1.485 -7.564 -0.313 1.00 0.20 H new ATOM 0 HG21 VAL A 8 0.675 -8.791 -2.048 1.00 0.18 H new ATOM 0 HG22 VAL A 8 0.521 -7.049 -1.720 1.00 0.18 H new ATOM 0 HG23 VAL A 8 2.059 -7.883 -1.396 1.00 0.18 H new ATOM 119 N ALA A 9 0.699 -8.094 3.199 1.00 0.19 N ATOM 120 CA ALA A 9 0.059 -8.274 4.504 1.00 0.22 C ATOM 121 C ALA A 9 0.186 -7.016 5.358 1.00 0.18 C ATOM 122 O ALA A 9 -0.725 -6.673 6.112 1.00 0.20 O ATOM 123 CB ALA A 9 0.642 -9.475 5.230 1.00 0.28 C ATOM 0 H ALA A 9 1.508 -8.693 3.037 1.00 0.19 H new ATOM 0 HA ALA A 9 -1.001 -8.458 4.332 1.00 0.22 H new ATOM 0 HB1 ALA A 9 0.152 -9.589 6.197 1.00 0.28 H new ATOM 0 HB2 ALA A 9 0.482 -10.373 4.634 1.00 0.28 H new ATOM 0 HB3 ALA A 9 1.711 -9.325 5.381 1.00 0.28 H new ATOM 129 N GLY A 10 1.286 -6.307 5.173 1.00 0.17 N ATOM 130 CA GLY A 10 1.549 -5.120 5.912 1.00 0.17 C ATOM 131 C GLY A 10 0.676 -4.008 5.457 1.00 0.15 C ATOM 132 O GLY A 10 0.142 -3.284 6.257 1.00 0.18 O ATOM 0 H GLY A 10 2.013 -6.552 4.501 1.00 0.17 H new ATOM 0 HA2 GLY A 10 1.386 -5.304 6.974 1.00 0.17 H new ATOM 0 HA3 GLY A 10 2.595 -4.838 5.794 1.00 0.17 H new ATOM 136 N LEU A 11 0.524 -3.882 4.158 1.00 0.14 N ATOM 137 CA LEU A 11 -0.351 -2.873 3.597 1.00 0.14 C ATOM 138 C LEU A 11 -1.764 -3.186 4.009 1.00 0.13 C ATOM 139 O LEU A 11 -2.459 -2.330 4.544 1.00 0.15 O ATOM 140 CB LEU A 11 -0.270 -2.857 2.064 1.00 0.14 C ATOM 141 CG LEU A 11 1.119 -2.703 1.445 1.00 0.18 C ATOM 142 CD1 LEU A 11 1.028 -2.667 -0.070 1.00 0.17 C ATOM 143 CD2 LEU A 11 1.820 -1.470 1.975 1.00 0.26 C ATOM 0 H LEU A 11 0.995 -4.466 3.467 1.00 0.14 H new ATOM 0 HA LEU A 11 -0.042 -1.895 3.966 1.00 0.14 H new ATOM 0 HB2 LEU A 11 -0.706 -3.784 1.692 1.00 0.14 H new ATOM 0 HB3 LEU A 11 -0.896 -2.042 1.700 1.00 0.14 H new ATOM 0 HG LEU A 11 1.714 -3.570 1.731 1.00 0.18 H new ATOM 0 HD11 LEU A 11 2.027 -2.557 -0.492 1.00 0.17 H new ATOM 0 HD12 LEU A 11 0.582 -3.594 -0.430 1.00 0.17 H new ATOM 0 HD13 LEU A 11 0.409 -1.824 -0.377 1.00 0.17 H new ATOM 0 HD21 LEU A 11 2.806 -1.387 1.517 1.00 0.26 H new ATOM 0 HD22 LEU A 11 1.232 -0.585 1.734 1.00 0.26 H new ATOM 0 HD23 LEU A 11 1.928 -1.550 3.057 1.00 0.26 H new ATOM 155 N ALA A 12 -2.148 -4.447 3.809 1.00 0.12 N ATOM 156 CA ALA A 12 -3.481 -4.918 4.091 1.00 0.13 C ATOM 157 C ALA A 12 -3.903 -4.619 5.490 1.00 0.13 C ATOM 158 O ALA A 12 -4.925 -4.014 5.666 1.00 0.15 O ATOM 159 CB ALA A 12 -3.621 -6.386 3.829 1.00 0.14 C ATOM 0 H ALA A 12 -1.527 -5.168 3.442 1.00 0.12 H new ATOM 0 HA ALA A 12 -4.138 -4.375 3.411 1.00 0.13 H new ATOM 0 HB1 ALA A 12 -4.640 -6.700 4.054 1.00 0.14 H new ATOM 0 HB2 ALA A 12 -3.401 -6.591 2.781 1.00 0.14 H new ATOM 0 HB3 ALA A 12 -2.924 -6.936 4.461 1.00 0.14 H new ATOM 165 N GLU A 13 -3.084 -4.994 6.484 1.00 0.13 N ATOM 166 CA GLU A 13 -3.445 -4.780 7.889 1.00 0.18 C ATOM 167 C GLU A 13 -3.763 -3.324 8.176 1.00 0.18 C ATOM 168 O GLU A 13 -4.703 -3.014 8.894 1.00 0.27 O ATOM 169 CB GLU A 13 -2.397 -5.337 8.864 1.00 0.27 C ATOM 170 CG GLU A 13 -1.020 -4.747 8.712 1.00 0.28 C ATOM 171 CD GLU A 13 -0.048 -5.234 9.739 1.00 0.55 C ATOM 172 OE1 GLU A 13 0.022 -4.639 10.832 1.00 0.66 O ATOM 173 OE2 GLU A 13 0.722 -6.174 9.466 1.00 0.76 O ATOM 0 H GLU A 13 -2.178 -5.441 6.342 1.00 0.13 H new ATOM 0 HA GLU A 13 -4.357 -5.352 8.059 1.00 0.18 H new ATOM 0 HB2 GLU A 13 -2.741 -5.164 9.884 1.00 0.27 H new ATOM 0 HB3 GLU A 13 -2.332 -6.417 8.728 1.00 0.27 H new ATOM 0 HG2 GLU A 13 -0.638 -4.986 7.719 1.00 0.28 H new ATOM 0 HG3 GLU A 13 -1.089 -3.661 8.774 1.00 0.28 H new ATOM 180 N ILE A 14 -3.029 -2.447 7.548 1.00 0.13 N ATOM 181 CA ILE A 14 -3.250 -1.025 7.709 1.00 0.13 C ATOM 182 C ILE A 14 -4.585 -0.623 7.013 1.00 0.13 C ATOM 183 O ILE A 14 -5.424 0.087 7.587 1.00 0.17 O ATOM 184 CB ILE A 14 -2.063 -0.250 7.126 1.00 0.15 C ATOM 185 CG1 ILE A 14 -0.775 -0.767 7.766 1.00 0.19 C ATOM 186 CG2 ILE A 14 -2.225 1.220 7.462 1.00 0.17 C ATOM 187 CD1 ILE A 14 0.475 -0.323 7.059 1.00 0.25 C ATOM 0 H ILE A 14 -2.267 -2.688 6.915 1.00 0.13 H new ATOM 0 HA ILE A 14 -3.329 -0.778 8.768 1.00 0.13 H new ATOM 0 HB ILE A 14 -2.022 -0.383 6.045 1.00 0.15 H new ATOM 0 HG12 ILE A 14 -0.734 -0.430 8.802 1.00 0.19 H new ATOM 0 HG13 ILE A 14 -0.802 -1.856 7.786 1.00 0.19 H new ATOM 0 HG21 ILE A 14 -1.386 1.782 7.052 1.00 0.17 H new ATOM 0 HG22 ILE A 14 -3.155 1.591 7.031 1.00 0.17 H new ATOM 0 HG23 ILE A 14 -2.251 1.345 8.544 1.00 0.17 H new ATOM 0 HD11 ILE A 14 1.347 -0.729 7.572 1.00 0.25 H new ATOM 0 HD12 ILE A 14 0.458 -0.683 6.030 1.00 0.25 H new ATOM 0 HD13 ILE A 14 0.527 0.766 7.062 1.00 0.25 H new ATOM 199 N VAL A 15 -4.765 -1.097 5.781 1.00 0.10 N ATOM 200 CA VAL A 15 -5.987 -0.910 5.001 1.00 0.11 C ATOM 201 C VAL A 15 -7.196 -1.448 5.762 1.00 0.12 C ATOM 202 O VAL A 15 -8.257 -0.850 5.719 1.00 0.17 O ATOM 203 CB VAL A 15 -5.881 -1.634 3.638 1.00 0.12 C ATOM 204 CG1 VAL A 15 -7.120 -1.411 2.784 1.00 0.20 C ATOM 205 CG2 VAL A 15 -4.670 -1.156 2.902 1.00 0.15 C ATOM 0 H VAL A 15 -4.051 -1.633 5.287 1.00 0.10 H new ATOM 0 HA VAL A 15 -6.114 0.159 4.831 1.00 0.11 H new ATOM 0 HB VAL A 15 -5.797 -2.703 3.835 1.00 0.12 H new ATOM 0 HG11 VAL A 15 -7.007 -1.935 1.835 1.00 0.20 H new ATOM 0 HG12 VAL A 15 -7.996 -1.793 3.308 1.00 0.20 H new ATOM 0 HG13 VAL A 15 -7.246 -0.345 2.597 1.00 0.20 H new ATOM 0 HG21 VAL A 15 -4.601 -1.669 1.943 1.00 0.15 H new ATOM 0 HG22 VAL A 15 -4.747 -0.082 2.734 1.00 0.15 H new ATOM 0 HG23 VAL A 15 -3.778 -1.368 3.492 1.00 0.15 H new ATOM 215 N ASN A 16 -7.023 -2.575 6.444 1.00 0.11 N ATOM 216 CA ASN A 16 -8.087 -3.183 7.260 1.00 0.15 C ATOM 217 C ASN A 16 -8.579 -2.178 8.264 1.00 0.19 C ATOM 218 O ASN A 16 -9.774 -1.910 8.374 1.00 0.27 O ATOM 219 CB ASN A 16 -7.601 -4.380 8.106 1.00 0.18 C ATOM 220 CG ASN A 16 -6.917 -5.527 7.401 1.00 0.32 C ATOM 221 OD1 ASN A 16 -6.145 -6.229 8.014 1.00 0.85 O ATOM 222 ND2 ASN A 16 -7.115 -5.699 6.136 1.00 0.15 N ATOM 0 H ASN A 16 -6.147 -3.097 6.452 1.00 0.11 H new ATOM 0 HA ASN A 16 -8.848 -3.511 6.552 1.00 0.15 H new ATOM 0 HB2 ASN A 16 -6.914 -3.996 8.860 1.00 0.18 H new ATOM 0 HB3 ASN A 16 -8.463 -4.783 8.637 1.00 0.18 H new ATOM 0 HD21 ASN A 16 -6.617 -6.436 5.637 1.00 0.15 H new ATOM 0 HD22 ASN A 16 -7.770 -5.098 5.636 1.00 0.15 H new ATOM 229 N GLU A 17 -7.633 -1.608 8.974 1.00 0.21 N ATOM 230 CA GLU A 17 -7.907 -0.693 10.043 1.00 0.29 C ATOM 231 C GLU A 17 -8.591 0.575 9.572 1.00 0.27 C ATOM 232 O GLU A 17 -9.611 0.967 10.129 1.00 0.39 O ATOM 233 CB GLU A 17 -6.628 -0.356 10.794 1.00 0.40 C ATOM 234 CG GLU A 17 -5.936 -1.569 11.381 1.00 0.51 C ATOM 235 CD GLU A 17 -6.822 -2.342 12.319 1.00 1.42 C ATOM 236 OE1 GLU A 17 -7.243 -1.781 13.356 1.00 1.56 O ATOM 237 OE2 GLU A 17 -7.111 -3.530 12.042 1.00 2.35 O ATOM 0 H GLU A 17 -6.639 -1.773 8.818 1.00 0.21 H new ATOM 0 HA GLU A 17 -8.602 -1.195 10.716 1.00 0.29 H new ATOM 0 HB2 GLU A 17 -5.941 0.152 10.117 1.00 0.40 H new ATOM 0 HB3 GLU A 17 -6.861 0.344 11.597 1.00 0.40 H new ATOM 0 HG2 GLU A 17 -5.610 -2.224 10.573 1.00 0.51 H new ATOM 0 HG3 GLU A 17 -5.040 -1.250 11.913 1.00 0.51 H new ATOM 244 N ILE A 18 -8.066 1.210 8.540 1.00 0.21 N ATOM 245 CA ILE A 18 -8.638 2.492 8.150 1.00 0.22 C ATOM 246 C ILE A 18 -9.747 2.305 7.109 1.00 0.23 C ATOM 247 O ILE A 18 -10.885 2.700 7.341 1.00 0.28 O ATOM 248 CB ILE A 18 -7.584 3.392 7.490 1.00 0.21 C ATOM 249 CG1 ILE A 18 -6.218 3.258 8.131 1.00 0.24 C ATOM 250 CG2 ILE A 18 -8.030 4.844 7.608 1.00 0.28 C ATOM 251 CD1 ILE A 18 -5.156 3.930 7.320 1.00 0.27 C ATOM 0 H ILE A 18 -7.281 0.882 7.977 1.00 0.21 H new ATOM 0 HA ILE A 18 -9.024 2.943 9.064 1.00 0.22 H new ATOM 0 HB ILE A 18 -7.497 3.081 6.449 1.00 0.21 H new ATOM 0 HG12 ILE A 18 -6.241 3.692 9.131 1.00 0.24 H new ATOM 0 HG13 ILE A 18 -5.973 2.202 8.248 1.00 0.24 H new ATOM 0 HG21 ILE A 18 -7.288 5.492 7.142 1.00 0.28 H new ATOM 0 HG22 ILE A 18 -8.989 4.972 7.106 1.00 0.28 H new ATOM 0 HG23 ILE A 18 -8.133 5.109 8.660 1.00 0.28 H new ATOM 0 HD11 ILE A 18 -4.191 3.811 7.814 1.00 0.27 H new ATOM 0 HD12 ILE A 18 -5.115 3.478 6.329 1.00 0.27 H new ATOM 0 HD13 ILE A 18 -5.387 4.991 7.226 1.00 0.27 H new ATOM 263 N ALA A 19 -9.432 1.652 5.990 1.00 0.21 N ATOM 264 CA ALA A 19 -10.413 1.489 4.901 1.00 0.26 C ATOM 265 C ALA A 19 -11.436 0.416 5.196 1.00 0.26 C ATOM 266 O ALA A 19 -12.625 0.581 4.929 1.00 0.44 O ATOM 267 CB ALA A 19 -9.717 1.187 3.588 1.00 0.28 C ATOM 0 H ALA A 19 -8.521 1.231 5.809 1.00 0.21 H new ATOM 0 HA ALA A 19 -10.944 2.437 4.821 1.00 0.26 H new ATOM 0 HB1 ALA A 19 -10.461 1.071 2.800 1.00 0.28 H new ATOM 0 HB2 ALA A 19 -9.046 2.007 3.335 1.00 0.28 H new ATOM 0 HB3 ALA A 19 -9.143 0.265 3.684 1.00 0.28 H new ATOM 273 N GLY A 20 -10.978 -0.677 5.729 1.00 0.18 N ATOM 274 CA GLY A 20 -11.859 -1.768 6.019 1.00 0.22 C ATOM 275 C GLY A 20 -11.794 -2.846 4.966 1.00 0.18 C ATOM 276 O GLY A 20 -12.713 -3.657 4.848 1.00 0.27 O ATOM 0 H GLY A 20 -10.000 -0.837 5.972 1.00 0.18 H new ATOM 0 HA2 GLY A 20 -11.601 -2.193 6.989 1.00 0.22 H new ATOM 0 HA3 GLY A 20 -12.881 -1.397 6.095 1.00 0.22 H new ATOM 280 N ILE A 21 -10.733 -2.857 4.174 1.00 0.14 N ATOM 281 CA ILE A 21 -10.565 -3.901 3.190 1.00 0.15 C ATOM 282 C ILE A 21 -9.888 -5.067 3.844 1.00 0.16 C ATOM 283 O ILE A 21 -8.793 -4.901 4.339 1.00 0.17 O ATOM 284 CB ILE A 21 -9.728 -3.432 1.987 1.00 0.17 C ATOM 285 CG1 ILE A 21 -10.419 -2.264 1.320 1.00 0.21 C ATOM 286 CG2 ILE A 21 -9.519 -4.571 0.997 1.00 0.22 C ATOM 287 CD1 ILE A 21 -11.838 -2.577 0.950 1.00 0.25 C ATOM 0 H ILE A 21 -9.987 -2.162 4.196 1.00 0.14 H new ATOM 0 HA ILE A 21 -11.549 -4.180 2.814 1.00 0.15 H new ATOM 0 HB ILE A 21 -8.746 -3.114 2.338 1.00 0.17 H new ATOM 0 HG12 ILE A 21 -10.402 -1.404 1.990 1.00 0.21 H new ATOM 0 HG13 ILE A 21 -9.866 -1.981 0.424 1.00 0.21 H new ATOM 0 HG21 ILE A 21 -8.925 -4.217 0.155 1.00 0.22 H new ATOM 0 HG22 ILE A 21 -8.996 -5.391 1.490 1.00 0.22 H new ATOM 0 HG23 ILE A 21 -10.486 -4.922 0.637 1.00 0.22 H new ATOM 0 HD11 ILE A 21 -12.290 -1.707 0.474 1.00 0.25 H new ATOM 0 HD12 ILE A 21 -11.856 -3.419 0.258 1.00 0.25 H new ATOM 0 HD13 ILE A 21 -12.400 -2.833 1.848 1.00 0.25 H new ATOM 299 N PRO A 22 -10.541 -6.248 3.860 1.00 0.21 N ATOM 300 CA PRO A 22 -10.043 -7.469 4.530 1.00 0.24 C ATOM 301 C PRO A 22 -8.623 -7.879 4.129 1.00 0.21 C ATOM 302 O PRO A 22 -8.148 -7.567 3.024 1.00 0.21 O ATOM 303 CB PRO A 22 -11.037 -8.532 4.081 1.00 0.33 C ATOM 304 CG PRO A 22 -12.284 -7.772 3.866 1.00 0.33 C ATOM 305 CD PRO A 22 -11.852 -6.496 3.224 1.00 0.25 C ATOM 0 HA PRO A 22 -9.977 -7.319 5.608 1.00 0.24 H new ATOM 0 HB2 PRO A 22 -10.708 -9.029 3.168 1.00 0.33 H new ATOM 0 HB3 PRO A 22 -11.165 -9.307 4.837 1.00 0.33 H new ATOM 0 HG2 PRO A 22 -12.976 -8.321 3.227 1.00 0.33 H new ATOM 0 HG3 PRO A 22 -12.800 -7.585 4.808 1.00 0.33 H new ATOM 0 HD2 PRO A 22 -11.766 -6.595 2.142 1.00 0.25 H new ATOM 0 HD3 PRO A 22 -12.556 -5.686 3.416 1.00 0.25 H new ATOM 313 N VAL A 23 -7.973 -8.640 5.022 1.00 0.24 N ATOM 314 CA VAL A 23 -6.574 -9.096 4.857 1.00 0.29 C ATOM 315 C VAL A 23 -6.368 -9.913 3.585 1.00 0.35 C ATOM 316 O VAL A 23 -5.267 -9.985 3.046 1.00 0.51 O ATOM 317 CB VAL A 23 -6.083 -9.963 6.063 1.00 0.37 C ATOM 318 CG1 VAL A 23 -6.086 -9.181 7.345 1.00 0.84 C ATOM 319 CG2 VAL A 23 -6.923 -11.230 6.223 1.00 0.90 C ATOM 0 H VAL A 23 -8.403 -8.962 5.889 1.00 0.24 H new ATOM 0 HA VAL A 23 -5.991 -8.177 4.800 1.00 0.29 H new ATOM 0 HB VAL A 23 -5.057 -10.255 5.841 1.00 0.37 H new ATOM 0 HG11 VAL A 23 -5.739 -9.817 8.160 1.00 0.84 H new ATOM 0 HG12 VAL A 23 -5.423 -8.321 7.248 1.00 0.84 H new ATOM 0 HG13 VAL A 23 -7.098 -8.837 7.559 1.00 0.84 H new ATOM 0 HG21 VAL A 23 -6.553 -11.807 7.070 1.00 0.90 H new ATOM 0 HG22 VAL A 23 -7.964 -10.957 6.397 1.00 0.90 H new ATOM 0 HG23 VAL A 23 -6.852 -11.831 5.316 1.00 0.90 H new ATOM 329 N GLU A 24 -7.427 -10.503 3.119 1.00 0.37 N ATOM 330 CA GLU A 24 -7.371 -11.370 1.990 1.00 0.54 C ATOM 331 C GLU A 24 -8.063 -10.783 0.789 1.00 0.40 C ATOM 332 O GLU A 24 -8.064 -11.380 -0.280 1.00 0.46 O ATOM 333 CB GLU A 24 -7.938 -12.725 2.370 1.00 0.87 C ATOM 334 CG GLU A 24 -9.263 -12.647 3.099 1.00 1.32 C ATOM 335 CD GLU A 24 -9.709 -13.981 3.592 1.00 2.07 C ATOM 336 OE1 GLU A 24 -9.059 -14.543 4.490 1.00 2.99 O ATOM 337 OE2 GLU A 24 -10.720 -14.509 3.069 1.00 2.34 O ATOM 0 H GLU A 24 -8.360 -10.393 3.517 1.00 0.37 H new ATOM 0 HA GLU A 24 -6.329 -11.496 1.697 1.00 0.54 H new ATOM 0 HB2 GLU A 24 -8.065 -13.322 1.467 1.00 0.87 H new ATOM 0 HB3 GLU A 24 -7.217 -13.247 2.999 1.00 0.87 H new ATOM 0 HG2 GLU A 24 -9.173 -11.961 3.941 1.00 1.32 H new ATOM 0 HG3 GLU A 24 -10.020 -12.236 2.432 1.00 1.32 H new ATOM 344 N ASP A 25 -8.648 -9.605 0.941 1.00 0.30 N ATOM 345 CA ASP A 25 -9.266 -8.974 -0.200 1.00 0.25 C ATOM 346 C ASP A 25 -8.185 -8.218 -0.916 1.00 0.20 C ATOM 347 O ASP A 25 -8.166 -8.140 -2.139 1.00 0.20 O ATOM 348 CB ASP A 25 -10.432 -8.056 0.198 1.00 0.31 C ATOM 349 CG ASP A 25 -11.306 -7.673 -0.992 1.00 0.42 C ATOM 350 OD1 ASP A 25 -11.726 -8.587 -1.747 1.00 0.71 O ATOM 351 OD2 ASP A 25 -11.641 -6.479 -1.160 1.00 0.53 O ATOM 0 H ASP A 25 -8.705 -9.085 1.817 1.00 0.30 H new ATOM 0 HA ASP A 25 -9.709 -9.728 -0.851 1.00 0.25 H new ATOM 0 HB2 ASP A 25 -11.044 -8.556 0.948 1.00 0.31 H new ATOM 0 HB3 ASP A 25 -10.037 -7.152 0.660 1.00 0.31 H new ATOM 356 N VAL A 26 -7.244 -7.693 -0.116 1.00 0.18 N ATOM 357 CA VAL A 26 -6.034 -7.059 -0.589 1.00 0.16 C ATOM 358 C VAL A 26 -5.141 -8.103 -1.296 1.00 0.16 C ATOM 359 O VAL A 26 -4.311 -8.781 -0.683 1.00 0.19 O ATOM 360 CB VAL A 26 -5.253 -6.418 0.605 1.00 0.15 C ATOM 361 CG1 VAL A 26 -3.926 -5.818 0.163 1.00 0.16 C ATOM 362 CG2 VAL A 26 -6.096 -5.360 1.299 1.00 0.18 C ATOM 0 H VAL A 26 -7.319 -7.705 0.901 1.00 0.18 H new ATOM 0 HA VAL A 26 -6.302 -6.273 -1.295 1.00 0.16 H new ATOM 0 HB VAL A 26 -5.038 -7.221 1.310 1.00 0.15 H new ATOM 0 HG11 VAL A 26 -3.418 -5.384 1.024 1.00 0.16 H new ATOM 0 HG12 VAL A 26 -3.301 -6.598 -0.272 1.00 0.16 H new ATOM 0 HG13 VAL A 26 -4.107 -5.042 -0.580 1.00 0.16 H new ATOM 0 HG21 VAL A 26 -5.531 -4.929 2.126 1.00 0.18 H new ATOM 0 HG22 VAL A 26 -6.353 -4.575 0.587 1.00 0.18 H new ATOM 0 HG23 VAL A 26 -7.009 -5.816 1.682 1.00 0.18 H new ATOM 372 N LYS A 27 -5.434 -8.314 -2.531 1.00 0.21 N ATOM 373 CA LYS A 27 -4.657 -9.163 -3.387 1.00 0.25 C ATOM 374 C LYS A 27 -3.881 -8.237 -4.288 1.00 0.44 C ATOM 375 O LYS A 27 -4.296 -7.110 -4.473 1.00 1.20 O ATOM 376 CB LYS A 27 -5.562 -10.120 -4.169 1.00 0.26 C ATOM 377 CG LYS A 27 -6.421 -11.009 -3.274 1.00 0.36 C ATOM 378 CD LYS A 27 -7.270 -11.980 -4.073 1.00 1.43 C ATOM 379 CE LYS A 27 -8.237 -12.756 -3.173 1.00 1.66 C ATOM 380 NZ LYS A 27 -7.549 -13.543 -2.117 1.00 2.03 N ATOM 0 H LYS A 27 -6.240 -7.893 -2.993 1.00 0.21 H new ATOM 0 HA LYS A 27 -3.977 -9.803 -2.824 1.00 0.25 H new ATOM 0 HB2 LYS A 27 -6.212 -9.540 -4.824 1.00 0.26 H new ATOM 0 HB3 LYS A 27 -4.945 -10.750 -4.810 1.00 0.26 H new ATOM 0 HG2 LYS A 27 -5.777 -11.567 -2.594 1.00 0.36 H new ATOM 0 HG3 LYS A 27 -7.069 -10.384 -2.659 1.00 0.36 H new ATOM 0 HD2 LYS A 27 -7.834 -11.434 -4.829 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -6.623 -12.680 -4.602 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -8.928 -12.056 -2.703 1.00 1.66 H new ATOM 0 HE3 LYS A 27 -8.835 -13.429 -3.788 1.00 1.66 H new ATOM 0 HZ1 LYS A 27 -8.050 -14.443 -1.973 1.00 2.03 H new ATOM 0 HZ2 LYS A 27 -6.569 -13.734 -2.409 1.00 2.03 H new ATOM 0 HZ3 LYS A 27 -7.546 -13.003 -1.228 1.00 2.03 H new ATOM 394 N LEU A 28 -2.789 -8.675 -4.839 1.00 0.34 N ATOM 395 CA LEU A 28 -1.882 -7.768 -5.522 1.00 0.34 C ATOM 396 C LEU A 28 -2.515 -6.945 -6.696 1.00 0.32 C ATOM 397 O LEU A 28 -2.293 -5.745 -6.791 1.00 0.46 O ATOM 398 CB LEU A 28 -0.541 -8.463 -5.862 1.00 0.56 C ATOM 399 CG LEU A 28 -0.480 -9.402 -7.060 1.00 0.58 C ATOM 400 CD1 LEU A 28 -0.176 -8.607 -8.312 1.00 1.20 C ATOM 401 CD2 LEU A 28 0.565 -10.485 -6.840 1.00 1.12 C ATOM 0 H LEU A 28 -2.494 -9.652 -4.835 1.00 0.34 H new ATOM 0 HA LEU A 28 -1.649 -6.980 -4.805 1.00 0.34 H new ATOM 0 HB2 LEU A 28 0.204 -7.683 -6.017 1.00 0.56 H new ATOM 0 HB3 LEU A 28 -0.232 -9.029 -4.984 1.00 0.56 H new ATOM 0 HG LEU A 28 -1.447 -9.892 -7.179 1.00 0.58 H new ATOM 0 HD11 LEU A 28 -0.133 -9.280 -9.169 1.00 1.20 H new ATOM 0 HD12 LEU A 28 -0.959 -7.866 -8.472 1.00 1.20 H new ATOM 0 HD13 LEU A 28 0.783 -8.102 -8.198 1.00 1.20 H new ATOM 0 HD21 LEU A 28 0.593 -11.145 -7.707 1.00 1.12 H new ATOM 0 HD22 LEU A 28 1.543 -10.024 -6.703 1.00 1.12 H new ATOM 0 HD23 LEU A 28 0.309 -11.063 -5.952 1.00 1.12 H new ATOM 413 N ASP A 29 -3.341 -7.540 -7.519 1.00 0.34 N ATOM 414 CA ASP A 29 -3.930 -6.780 -8.656 1.00 0.46 C ATOM 415 C ASP A 29 -5.215 -6.054 -8.235 1.00 0.34 C ATOM 416 O ASP A 29 -5.985 -5.541 -9.050 1.00 0.56 O ATOM 417 CB ASP A 29 -4.174 -7.694 -9.857 1.00 0.79 C ATOM 418 CG ASP A 29 -4.593 -6.959 -11.124 1.00 1.41 C ATOM 419 OD1 ASP A 29 -3.784 -6.188 -11.687 1.00 1.85 O ATOM 420 OD2 ASP A 29 -5.751 -7.099 -11.545 1.00 2.12 O ATOM 0 H ASP A 29 -3.630 -8.516 -7.451 1.00 0.34 H new ATOM 0 HA ASP A 29 -3.210 -6.019 -8.958 1.00 0.46 H new ATOM 0 HB2 ASP A 29 -3.264 -8.258 -10.061 1.00 0.79 H new ATOM 0 HB3 ASP A 29 -4.946 -8.418 -9.598 1.00 0.79 H new ATOM 425 N LYS A 30 -5.413 -5.942 -6.958 1.00 0.26 N ATOM 426 CA LYS A 30 -6.557 -5.296 -6.460 1.00 0.21 C ATOM 427 C LYS A 30 -6.229 -3.863 -6.262 1.00 0.22 C ATOM 428 O LYS A 30 -5.588 -3.498 -5.279 1.00 0.32 O ATOM 429 CB LYS A 30 -7.008 -5.898 -5.149 1.00 0.23 C ATOM 430 CG LYS A 30 -7.421 -7.349 -5.216 1.00 0.43 C ATOM 431 CD LYS A 30 -8.706 -7.529 -5.939 1.00 0.61 C ATOM 432 CE LYS A 30 -9.113 -8.977 -5.980 1.00 0.66 C ATOM 433 NZ LYS A 30 -10.418 -9.147 -6.623 1.00 1.38 N ATOM 0 H LYS A 30 -4.779 -6.300 -6.244 1.00 0.26 H new ATOM 0 HA LYS A 30 -7.372 -5.415 -7.174 1.00 0.21 H new ATOM 0 HB2 LYS A 30 -6.199 -5.800 -4.425 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -7.847 -5.315 -4.770 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.641 -7.925 -5.714 1.00 0.43 H new ATOM 0 HG3 LYS A 30 -7.515 -7.746 -4.205 1.00 0.43 H new ATOM 0 HD2 LYS A 30 -9.485 -6.944 -5.451 1.00 0.61 H new ATOM 0 HD3 LYS A 30 -8.610 -7.147 -6.955 1.00 0.61 H new ATOM 0 HE2 LYS A 30 -8.362 -9.553 -6.521 1.00 0.66 H new ATOM 0 HE3 LYS A 30 -9.151 -9.375 -4.966 1.00 0.66 H new ATOM 0 HZ1 LYS A 30 -11.119 -9.441 -5.913 1.00 1.38 H new ATOM 0 HZ2 LYS A 30 -10.715 -8.246 -7.050 1.00 1.38 H new ATOM 0 HZ3 LYS A 30 -10.348 -9.874 -7.363 1.00 1.38 H new ATOM 447 N SER A 31 -6.510 -3.094 -7.261 1.00 0.20 N ATOM 448 CA SER A 31 -6.417 -1.665 -7.187 1.00 0.21 C ATOM 449 C SER A 31 -7.208 -1.199 -5.967 1.00 0.19 C ATOM 450 O SER A 31 -8.425 -1.290 -5.961 1.00 0.21 O ATOM 451 CB SER A 31 -7.035 -1.085 -8.451 1.00 0.26 C ATOM 452 OG SER A 31 -6.574 -1.792 -9.588 1.00 1.23 O ATOM 0 H SER A 31 -6.816 -3.442 -8.169 1.00 0.20 H new ATOM 0 HA SER A 31 -5.380 -1.340 -7.100 1.00 0.21 H new ATOM 0 HB2 SER A 31 -8.122 -1.143 -8.393 1.00 0.26 H new ATOM 0 HB3 SER A 31 -6.777 -0.030 -8.540 1.00 0.26 H new ATOM 0 HG SER A 31 -6.979 -1.412 -10.396 1.00 1.23 H new ATOM 458 N PHE A 32 -6.505 -0.824 -4.917 1.00 0.21 N ATOM 459 CA PHE A 32 -7.119 -0.355 -3.664 1.00 0.20 C ATOM 460 C PHE A 32 -8.353 0.549 -3.887 1.00 0.23 C ATOM 461 O PHE A 32 -9.480 0.205 -3.484 1.00 0.28 O ATOM 462 CB PHE A 32 -6.102 0.378 -2.807 1.00 0.21 C ATOM 463 CG PHE A 32 -5.157 -0.510 -2.075 1.00 0.18 C ATOM 464 CD1 PHE A 32 -5.572 -1.149 -0.925 1.00 0.22 C ATOM 465 CD2 PHE A 32 -3.860 -0.692 -2.511 1.00 0.17 C ATOM 466 CE1 PHE A 32 -4.723 -1.962 -0.217 1.00 0.22 C ATOM 467 CE2 PHE A 32 -2.995 -1.494 -1.814 1.00 0.18 C ATOM 468 CZ PHE A 32 -3.422 -2.136 -0.656 1.00 0.18 C ATOM 0 H PHE A 32 -5.485 -0.831 -4.896 1.00 0.21 H new ATOM 0 HA PHE A 32 -7.464 -1.251 -3.148 1.00 0.20 H new ATOM 0 HB2 PHE A 32 -5.528 1.052 -3.443 1.00 0.21 H new ATOM 0 HB3 PHE A 32 -6.633 0.997 -2.084 1.00 0.21 H new ATOM 0 HD1 PHE A 32 -6.584 -1.007 -0.575 1.00 0.22 H new ATOM 0 HD2 PHE A 32 -3.524 -0.197 -3.410 1.00 0.17 H new ATOM 0 HE1 PHE A 32 -5.067 -2.462 0.676 1.00 0.22 H new ATOM 0 HE2 PHE A 32 -1.982 -1.628 -2.163 1.00 0.18 H new ATOM 0 HZ PHE A 32 -2.742 -2.767 -0.103 1.00 0.18 H new ATOM 478 N THR A 33 -8.137 1.671 -4.502 1.00 0.25 N ATOM 479 CA THR A 33 -9.154 2.645 -4.842 1.00 0.37 C ATOM 480 C THR A 33 -9.979 2.216 -6.096 1.00 0.37 C ATOM 481 O THR A 33 -10.277 3.045 -6.948 1.00 0.59 O ATOM 482 CB THR A 33 -8.388 3.935 -5.166 1.00 0.56 C ATOM 483 OG1 THR A 33 -7.132 3.860 -4.484 1.00 1.39 O ATOM 484 CG2 THR A 33 -9.115 5.166 -4.664 1.00 0.88 C ATOM 0 H THR A 33 -7.204 1.956 -4.799 1.00 0.25 H new ATOM 0 HA THR A 33 -9.862 2.757 -4.021 1.00 0.37 H new ATOM 0 HB THR A 33 -8.281 4.020 -6.247 1.00 0.56 H new ATOM 0 HG1 THR A 33 -6.419 3.676 -5.131 1.00 1.39 H new ATOM 0 HG21 THR A 33 -8.538 6.056 -4.914 1.00 0.88 H new ATOM 0 HG22 THR A 33 -10.097 5.226 -5.134 1.00 0.88 H new ATOM 0 HG23 THR A 33 -9.234 5.103 -3.582 1.00 0.88 H new ATOM 492 N ASP A 34 -10.392 0.948 -6.167 1.00 0.27 N ATOM 493 CA ASP A 34 -11.154 0.443 -7.335 1.00 0.29 C ATOM 494 C ASP A 34 -11.694 -0.964 -7.100 1.00 0.30 C ATOM 495 O ASP A 34 -12.904 -1.189 -7.073 1.00 0.46 O ATOM 496 CB ASP A 34 -10.279 0.444 -8.606 1.00 0.34 C ATOM 497 CG ASP A 34 -10.977 -0.158 -9.806 1.00 0.44 C ATOM 498 OD1 ASP A 34 -11.831 0.508 -10.401 1.00 0.59 O ATOM 499 OD2 ASP A 34 -10.697 -1.312 -10.156 1.00 0.54 O ATOM 0 H ASP A 34 -10.219 0.251 -5.443 1.00 0.27 H new ATOM 0 HA ASP A 34 -11.998 1.118 -7.472 1.00 0.29 H new ATOM 0 HB2 ASP A 34 -9.987 1.468 -8.839 1.00 0.34 H new ATOM 0 HB3 ASP A 34 -9.362 -0.112 -8.409 1.00 0.34 H new ATOM 504 N ASP A 35 -10.793 -1.883 -6.897 1.00 0.22 N ATOM 505 CA ASP A 35 -11.097 -3.304 -6.753 1.00 0.25 C ATOM 506 C ASP A 35 -11.493 -3.616 -5.357 1.00 0.28 C ATOM 507 O ASP A 35 -12.315 -4.475 -5.104 1.00 0.47 O ATOM 508 CB ASP A 35 -9.866 -4.113 -7.079 1.00 0.29 C ATOM 509 CG ASP A 35 -10.167 -5.216 -8.069 1.00 0.88 C ATOM 510 OD1 ASP A 35 -10.803 -6.219 -7.710 1.00 1.28 O ATOM 511 OD2 ASP A 35 -9.789 -5.088 -9.235 1.00 1.31 O ATOM 0 H ASP A 35 -9.797 -1.673 -6.823 1.00 0.22 H new ATOM 0 HA ASP A 35 -11.916 -3.549 -7.430 1.00 0.25 H new ATOM 0 HB2 ASP A 35 -9.097 -3.457 -7.488 1.00 0.29 H new ATOM 0 HB3 ASP A 35 -9.462 -4.546 -6.164 1.00 0.29 H new ATOM 516 N LEU A 36 -10.893 -2.915 -4.449 1.00 0.19 N ATOM 517 CA LEU A 36 -11.128 -3.141 -3.065 1.00 0.18 C ATOM 518 C LEU A 36 -12.222 -2.242 -2.562 1.00 0.22 C ATOM 519 O LEU A 36 -13.393 -2.629 -2.584 1.00 0.41 O ATOM 520 CB LEU A 36 -9.826 -2.955 -2.290 1.00 0.16 C ATOM 521 CG LEU A 36 -8.710 -3.877 -2.738 1.00 0.17 C ATOM 522 CD1 LEU A 36 -7.467 -3.683 -1.917 1.00 0.21 C ATOM 523 CD2 LEU A 36 -9.174 -5.291 -2.656 1.00 0.21 C ATOM 0 H LEU A 36 -10.226 -2.170 -4.650 1.00 0.19 H new ATOM 0 HA LEU A 36 -11.466 -4.166 -2.912 1.00 0.18 H new ATOM 0 HB2 LEU A 36 -9.496 -1.922 -2.396 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -10.018 -3.121 -1.230 1.00 0.16 H new ATOM 0 HG LEU A 36 -8.457 -3.634 -3.770 1.00 0.17 H new ATOM 0 HD11 LEU A 36 -6.689 -4.361 -2.268 1.00 0.21 H new ATOM 0 HD12 LEU A 36 -7.122 -2.654 -2.016 1.00 0.21 H new ATOM 0 HD13 LEU A 36 -7.686 -3.893 -0.870 1.00 0.21 H new ATOM 0 HD21 LEU A 36 -8.373 -5.956 -2.978 1.00 0.21 H new ATOM 0 HD22 LEU A 36 -9.448 -5.525 -1.627 1.00 0.21 H new ATOM 0 HD23 LEU A 36 -10.041 -5.428 -3.303 1.00 0.21 H new ATOM 535 N ASP A 37 -11.807 -1.056 -2.139 1.00 0.21 N ATOM 536 CA ASP A 37 -12.644 0.072 -1.646 1.00 0.31 C ATOM 537 C ASP A 37 -11.900 0.792 -0.544 1.00 0.32 C ATOM 538 O ASP A 37 -12.201 0.651 0.642 1.00 0.65 O ATOM 539 CB ASP A 37 -14.055 -0.297 -1.124 1.00 0.49 C ATOM 540 CG ASP A 37 -14.897 0.931 -0.858 1.00 0.82 C ATOM 541 OD1 ASP A 37 -15.222 1.683 -1.803 1.00 1.24 O ATOM 542 OD2 ASP A 37 -15.265 1.159 0.313 1.00 1.05 O ATOM 0 H ASP A 37 -10.814 -0.823 -2.123 1.00 0.21 H new ATOM 0 HA ASP A 37 -12.816 0.694 -2.525 1.00 0.31 H new ATOM 0 HB2 ASP A 37 -14.558 -0.931 -1.854 1.00 0.49 H new ATOM 0 HB3 ASP A 37 -13.962 -0.879 -0.207 1.00 0.49 H new ATOM 547 N VAL A 38 -10.857 1.458 -0.903 1.00 0.30 N ATOM 548 CA VAL A 38 -10.141 2.222 0.069 1.00 0.32 C ATOM 549 C VAL A 38 -10.732 3.633 0.074 1.00 0.38 C ATOM 550 O VAL A 38 -11.286 4.069 -0.933 1.00 0.52 O ATOM 551 CB VAL A 38 -8.604 2.236 -0.224 1.00 0.37 C ATOM 552 CG1 VAL A 38 -8.252 3.083 -1.426 1.00 0.65 C ATOM 553 CG2 VAL A 38 -7.786 2.646 0.984 1.00 0.79 C ATOM 0 H VAL A 38 -10.481 1.492 -1.851 1.00 0.30 H new ATOM 0 HA VAL A 38 -10.249 1.770 1.055 1.00 0.32 H new ATOM 0 HB VAL A 38 -8.341 1.205 -0.462 1.00 0.37 H new ATOM 0 HG11 VAL A 38 -7.174 3.058 -1.585 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -8.758 2.691 -2.308 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -8.570 4.111 -1.252 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -6.727 2.639 0.726 1.00 0.79 H new ATOM 0 HG22 VAL A 38 -8.077 3.649 1.297 1.00 0.79 H new ATOM 0 HG23 VAL A 38 -7.965 1.945 1.800 1.00 0.79 H new ATOM 563 N ASP A 39 -10.614 4.342 1.177 1.00 0.47 N ATOM 564 CA ASP A 39 -11.173 5.706 1.302 1.00 0.61 C ATOM 565 C ASP A 39 -10.320 6.669 0.547 1.00 0.60 C ATOM 566 O ASP A 39 -10.656 7.837 0.457 1.00 1.08 O ATOM 567 CB ASP A 39 -11.106 6.214 2.748 1.00 0.82 C ATOM 568 CG ASP A 39 -11.521 5.236 3.776 1.00 1.49 C ATOM 569 OD1 ASP A 39 -10.738 4.308 4.026 1.00 2.28 O ATOM 570 OD2 ASP A 39 -12.588 5.406 4.396 1.00 1.92 O ATOM 0 H ASP A 39 -10.136 4.009 2.014 1.00 0.47 H new ATOM 0 HA ASP A 39 -12.199 5.649 0.939 1.00 0.61 H new ATOM 0 HB2 ASP A 39 -10.084 6.528 2.959 1.00 0.82 H new ATOM 0 HB3 ASP A 39 -11.736 7.099 2.835 1.00 0.82 H new ATOM 575 N SER A 40 -9.155 6.169 0.097 1.00 0.38 N ATOM 576 CA SER A 40 -8.051 6.921 -0.501 1.00 0.37 C ATOM 577 C SER A 40 -7.356 7.842 0.545 1.00 0.32 C ATOM 578 O SER A 40 -6.175 8.066 0.487 1.00 0.37 O ATOM 579 CB SER A 40 -8.429 7.629 -1.840 1.00 0.56 C ATOM 580 OG SER A 40 -9.469 8.642 -1.651 1.00 0.75 O ATOM 0 H SER A 40 -8.953 5.170 0.147 1.00 0.38 H new ATOM 0 HA SER A 40 -7.298 6.194 -0.806 1.00 0.37 H new ATOM 0 HB2 SER A 40 -7.541 8.096 -2.266 1.00 0.56 H new ATOM 0 HB3 SER A 40 -8.774 6.885 -2.558 1.00 0.56 H new ATOM 585 N LEU A 41 -8.097 8.224 1.576 1.00 0.31 N ATOM 586 CA LEU A 41 -7.627 9.095 2.635 1.00 0.32 C ATOM 587 C LEU A 41 -6.857 8.253 3.614 1.00 0.26 C ATOM 588 O LEU A 41 -5.965 8.730 4.328 1.00 0.36 O ATOM 589 CB LEU A 41 -8.824 9.731 3.349 1.00 0.39 C ATOM 590 CG LEU A 41 -9.806 10.519 2.473 1.00 0.49 C ATOM 591 CD1 LEU A 41 -10.981 11.006 3.302 1.00 0.86 C ATOM 592 CD2 LEU A 41 -9.115 11.698 1.808 1.00 0.77 C ATOM 0 H LEU A 41 -9.065 7.927 1.699 1.00 0.31 H new ATOM 0 HA LEU A 41 -6.998 9.885 2.225 1.00 0.32 H new ATOM 0 HB2 LEU A 41 -9.378 8.941 3.856 1.00 0.39 H new ATOM 0 HB3 LEU A 41 -8.444 10.400 4.121 1.00 0.39 H new ATOM 0 HG LEU A 41 -10.174 9.851 1.694 1.00 0.49 H new ATOM 0 HD11 LEU A 41 -11.669 11.563 2.666 1.00 0.86 H new ATOM 0 HD12 LEU A 41 -11.500 10.151 3.736 1.00 0.86 H new ATOM 0 HD13 LEU A 41 -10.619 11.654 4.100 1.00 0.86 H new ATOM 0 HD21 LEU A 41 -9.833 12.240 1.192 1.00 0.77 H new ATOM 0 HD22 LEU A 41 -8.716 12.364 2.573 1.00 0.77 H new ATOM 0 HD23 LEU A 41 -8.300 11.336 1.181 1.00 0.77 H new ATOM 604 N SER A 42 -7.172 6.968 3.602 1.00 0.16 N ATOM 605 CA SER A 42 -6.548 6.017 4.408 1.00 0.19 C ATOM 606 C SER A 42 -5.187 5.756 3.884 1.00 0.15 C ATOM 607 O SER A 42 -4.303 5.431 4.634 1.00 0.15 O ATOM 608 CB SER A 42 -7.389 4.748 4.370 1.00 0.30 C ATOM 609 OG SER A 42 -8.258 4.771 3.244 1.00 0.71 O ATOM 0 H SER A 42 -7.897 6.579 2.999 1.00 0.16 H new ATOM 0 HA SER A 42 -6.461 6.369 5.436 1.00 0.19 H new ATOM 0 HB2 SER A 42 -6.740 3.874 4.320 1.00 0.30 H new ATOM 0 HB3 SER A 42 -7.972 4.661 5.287 1.00 0.30 H new ATOM 0 HG SER A 42 -9.172 4.566 3.532 1.00 0.71 H new ATOM 615 N MET A 43 -4.998 6.013 2.593 1.00 0.18 N ATOM 616 CA MET A 43 -3.777 5.667 1.942 1.00 0.21 C ATOM 617 C MET A 43 -2.648 6.459 2.506 1.00 0.18 C ATOM 618 O MET A 43 -1.586 5.943 2.705 1.00 0.21 O ATOM 619 CB MET A 43 -3.850 5.877 0.449 1.00 0.28 C ATOM 620 CG MET A 43 -2.760 5.130 -0.254 1.00 0.39 C ATOM 621 SD MET A 43 -2.930 3.367 0.054 1.00 0.42 S ATOM 622 CE MET A 43 -4.501 3.057 -0.731 1.00 0.34 C ATOM 0 H MET A 43 -5.688 6.462 1.991 1.00 0.18 H new ATOM 0 HA MET A 43 -3.606 4.605 2.121 1.00 0.21 H new ATOM 0 HB2 MET A 43 -4.820 5.545 0.079 1.00 0.28 H new ATOM 0 HB3 MET A 43 -3.770 6.940 0.224 1.00 0.28 H new ATOM 0 HG2 MET A 43 -2.805 5.327 -1.325 1.00 0.39 H new ATOM 0 HG3 MET A 43 -1.787 5.477 0.094 1.00 0.39 H new ATOM 0 HE1 MET A 43 -4.908 2.113 -0.370 1.00 0.34 H new ATOM 0 HE2 MET A 43 -5.192 3.865 -0.493 1.00 0.34 H new ATOM 0 HE3 MET A 43 -4.364 3.003 -1.811 1.00 0.34 H new ATOM 632 N VAL A 44 -2.922 7.693 2.842 1.00 0.19 N ATOM 633 CA VAL A 44 -1.916 8.565 3.386 1.00 0.22 C ATOM 634 C VAL A 44 -1.436 8.059 4.764 1.00 0.20 C ATOM 635 O VAL A 44 -0.271 8.232 5.144 1.00 0.35 O ATOM 636 CB VAL A 44 -2.399 10.036 3.442 1.00 0.34 C ATOM 637 CG1 VAL A 44 -1.292 10.967 3.929 1.00 0.45 C ATOM 638 CG2 VAL A 44 -2.910 10.476 2.068 1.00 0.49 C ATOM 0 H VAL A 44 -3.844 8.119 2.747 1.00 0.19 H new ATOM 0 HA VAL A 44 -1.059 8.546 2.713 1.00 0.22 H new ATOM 0 HB VAL A 44 -3.218 10.097 4.158 1.00 0.34 H new ATOM 0 HG11 VAL A 44 -1.664 11.991 3.957 1.00 0.45 H new ATOM 0 HG12 VAL A 44 -0.979 10.668 4.929 1.00 0.45 H new ATOM 0 HG13 VAL A 44 -0.442 10.908 3.250 1.00 0.45 H new ATOM 0 HG21 VAL A 44 -3.247 11.511 2.120 1.00 0.49 H new ATOM 0 HG22 VAL A 44 -2.106 10.392 1.337 1.00 0.49 H new ATOM 0 HG23 VAL A 44 -3.742 9.838 1.768 1.00 0.49 H new ATOM 648 N GLU A 45 -2.309 7.369 5.473 1.00 0.13 N ATOM 649 CA GLU A 45 -1.937 6.795 6.735 1.00 0.14 C ATOM 650 C GLU A 45 -1.268 5.448 6.472 1.00 0.16 C ATOM 651 O GLU A 45 -0.282 5.102 7.117 1.00 0.25 O ATOM 652 CB GLU A 45 -3.156 6.613 7.640 1.00 0.20 C ATOM 653 CG GLU A 45 -4.004 7.862 7.826 1.00 0.31 C ATOM 654 CD GLU A 45 -3.214 9.029 8.343 1.00 1.00 C ATOM 655 OE1 GLU A 45 -2.953 9.084 9.551 1.00 1.07 O ATOM 656 OE2 GLU A 45 -2.846 9.922 7.549 1.00 1.85 O ATOM 0 H GLU A 45 -3.274 7.197 5.191 1.00 0.13 H new ATOM 0 HA GLU A 45 -1.247 7.466 7.248 1.00 0.14 H new ATOM 0 HB2 GLU A 45 -3.783 5.823 7.227 1.00 0.20 H new ATOM 0 HB3 GLU A 45 -2.817 6.272 8.618 1.00 0.20 H new ATOM 0 HG2 GLU A 45 -4.460 8.131 6.873 1.00 0.31 H new ATOM 0 HG3 GLU A 45 -4.817 7.644 8.518 1.00 0.31 H new ATOM 663 N VAL A 46 -1.783 4.726 5.455 1.00 0.15 N ATOM 664 CA VAL A 46 -1.255 3.411 5.073 1.00 0.20 C ATOM 665 C VAL A 46 0.197 3.566 4.612 1.00 0.24 C ATOM 666 O VAL A 46 1.046 2.749 4.917 1.00 0.30 O ATOM 667 CB VAL A 46 -2.119 2.707 3.939 1.00 0.21 C ATOM 668 CG1 VAL A 46 -1.560 1.350 3.564 1.00 0.22 C ATOM 669 CG2 VAL A 46 -3.562 2.517 4.370 1.00 0.22 C ATOM 0 H VAL A 46 -2.568 5.039 4.884 1.00 0.15 H new ATOM 0 HA VAL A 46 -1.307 2.766 5.950 1.00 0.20 H new ATOM 0 HB VAL A 46 -2.075 3.372 3.077 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -2.180 0.903 2.786 1.00 0.22 H new ATOM 0 HG12 VAL A 46 -0.541 1.466 3.194 1.00 0.22 H new ATOM 0 HG13 VAL A 46 -1.556 0.703 4.441 1.00 0.22 H new ATOM 0 HG21 VAL A 46 -4.120 2.033 3.569 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -3.596 1.894 5.264 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -4.008 3.488 4.588 1.00 0.22 H new ATOM 679 N VAL A 47 0.449 4.665 3.939 1.00 0.30 N ATOM 680 CA VAL A 47 1.749 5.047 3.420 1.00 0.51 C ATOM 681 C VAL A 47 2.747 5.199 4.529 1.00 0.37 C ATOM 682 O VAL A 47 3.665 4.409 4.610 1.00 0.31 O ATOM 683 CB VAL A 47 1.604 6.363 2.583 1.00 0.91 C ATOM 684 CG1 VAL A 47 2.905 7.116 2.443 1.00 1.49 C ATOM 685 CG2 VAL A 47 1.072 6.038 1.202 1.00 0.96 C ATOM 0 H VAL A 47 -0.277 5.350 3.727 1.00 0.30 H new ATOM 0 HA VAL A 47 2.124 4.259 2.766 1.00 0.51 H new ATOM 0 HB VAL A 47 0.908 7.004 3.125 1.00 0.91 H new ATOM 0 HG11 VAL A 47 2.742 8.018 1.854 1.00 1.49 H new ATOM 0 HG12 VAL A 47 3.275 7.390 3.431 1.00 1.49 H new ATOM 0 HG13 VAL A 47 3.639 6.484 1.943 1.00 1.49 H new ATOM 0 HG21 VAL A 47 0.973 6.957 0.625 1.00 0.96 H new ATOM 0 HG22 VAL A 47 1.763 5.364 0.695 1.00 0.96 H new ATOM 0 HG23 VAL A 47 0.097 5.559 1.291 1.00 0.96 H new ATOM 695 N VAL A 48 2.536 6.148 5.415 1.00 0.39 N ATOM 696 CA VAL A 48 3.496 6.424 6.481 1.00 0.39 C ATOM 697 C VAL A 48 3.680 5.203 7.385 1.00 0.30 C ATOM 698 O VAL A 48 4.772 4.960 7.918 1.00 0.37 O ATOM 699 CB VAL A 48 3.097 7.691 7.289 1.00 0.48 C ATOM 700 CG1 VAL A 48 4.106 8.012 8.384 1.00 0.84 C ATOM 701 CG2 VAL A 48 2.962 8.870 6.343 1.00 0.76 C ATOM 0 H VAL A 48 1.710 6.746 5.425 1.00 0.39 H new ATOM 0 HA VAL A 48 4.461 6.633 6.018 1.00 0.39 H new ATOM 0 HB VAL A 48 2.143 7.492 7.777 1.00 0.48 H new ATOM 0 HG11 VAL A 48 3.787 8.904 8.923 1.00 0.84 H new ATOM 0 HG12 VAL A 48 4.170 7.173 9.077 1.00 0.84 H new ATOM 0 HG13 VAL A 48 5.084 8.188 7.937 1.00 0.84 H new ATOM 0 HG21 VAL A 48 2.682 9.759 6.908 1.00 0.76 H new ATOM 0 HG22 VAL A 48 3.913 9.044 5.840 1.00 0.76 H new ATOM 0 HG23 VAL A 48 2.193 8.655 5.601 1.00 0.76 H new ATOM 711 N ALA A 49 2.644 4.389 7.462 1.00 0.20 N ATOM 712 CA ALA A 49 2.692 3.172 8.239 1.00 0.19 C ATOM 713 C ALA A 49 3.530 2.102 7.504 1.00 0.18 C ATOM 714 O ALA A 49 4.306 1.357 8.113 1.00 0.25 O ATOM 715 CB ALA A 49 1.281 2.683 8.498 1.00 0.22 C ATOM 0 H ALA A 49 1.754 4.553 6.991 1.00 0.20 H new ATOM 0 HA ALA A 49 3.172 3.369 9.198 1.00 0.19 H new ATOM 0 HB1 ALA A 49 1.316 1.765 9.084 1.00 0.22 H new ATOM 0 HB2 ALA A 49 0.727 3.444 9.048 1.00 0.22 H new ATOM 0 HB3 ALA A 49 0.783 2.488 7.548 1.00 0.22 H new ATOM 721 N ALA A 50 3.391 2.055 6.196 1.00 0.15 N ATOM 722 CA ALA A 50 4.131 1.123 5.358 1.00 0.18 C ATOM 723 C ALA A 50 5.585 1.545 5.244 1.00 0.18 C ATOM 724 O ALA A 50 6.484 0.721 5.308 1.00 0.20 O ATOM 725 CB ALA A 50 3.506 1.021 3.978 1.00 0.21 C ATOM 0 H ALA A 50 2.759 2.664 5.677 1.00 0.15 H new ATOM 0 HA ALA A 50 4.088 0.141 5.829 1.00 0.18 H new ATOM 0 HB1 ALA A 50 4.077 0.319 3.371 1.00 0.21 H new ATOM 0 HB2 ALA A 50 2.478 0.670 4.069 1.00 0.21 H new ATOM 0 HB3 ALA A 50 3.513 2.001 3.502 1.00 0.21 H new ATOM 731 N GLU A 51 5.816 2.831 5.105 1.00 0.20 N ATOM 732 CA GLU A 51 7.146 3.389 5.008 1.00 0.23 C ATOM 733 C GLU A 51 7.905 3.099 6.265 1.00 0.24 C ATOM 734 O GLU A 51 9.090 2.833 6.231 1.00 0.29 O ATOM 735 CB GLU A 51 7.064 4.871 4.859 1.00 0.23 C ATOM 736 CG GLU A 51 6.312 5.353 3.652 1.00 0.29 C ATOM 737 CD GLU A 51 6.172 6.838 3.684 1.00 0.36 C ATOM 738 OE1 GLU A 51 5.758 7.386 4.702 1.00 0.59 O ATOM 739 OE2 GLU A 51 6.417 7.487 2.648 1.00 0.73 O ATOM 0 H GLU A 51 5.074 3.529 5.055 1.00 0.20 H new ATOM 0 HA GLU A 51 7.646 2.947 4.146 1.00 0.23 H new ATOM 0 HB2 GLU A 51 6.591 5.284 5.750 1.00 0.23 H new ATOM 0 HB3 GLU A 51 8.077 5.273 4.820 1.00 0.23 H new ATOM 0 HG2 GLU A 51 6.835 5.050 2.745 1.00 0.29 H new ATOM 0 HG3 GLU A 51 5.326 4.889 3.621 1.00 0.29 H new ATOM 746 N GLU A 52 7.180 3.097 7.356 1.00 0.24 N ATOM 747 CA GLU A 52 7.739 2.879 8.670 1.00 0.30 C ATOM 748 C GLU A 52 8.250 1.465 8.780 1.00 0.28 C ATOM 749 O GLU A 52 9.377 1.216 9.199 1.00 0.41 O ATOM 750 CB GLU A 52 6.651 3.111 9.717 1.00 0.41 C ATOM 751 CG GLU A 52 7.065 2.846 11.149 1.00 1.14 C ATOM 752 CD GLU A 52 5.933 3.083 12.098 1.00 1.75 C ATOM 753 OE1 GLU A 52 5.638 4.265 12.397 1.00 2.26 O ATOM 754 OE2 GLU A 52 5.304 2.107 12.558 1.00 2.46 O ATOM 0 H GLU A 52 6.171 3.249 7.358 1.00 0.24 H new ATOM 0 HA GLU A 52 8.566 3.570 8.835 1.00 0.30 H new ATOM 0 HB2 GLU A 52 6.310 4.143 9.640 1.00 0.41 H new ATOM 0 HB3 GLU A 52 5.799 2.475 9.479 1.00 0.41 H new ATOM 0 HG2 GLU A 52 7.412 1.817 11.244 1.00 1.14 H new ATOM 0 HG3 GLU A 52 7.903 3.491 11.412 1.00 1.14 H new ATOM 761 N ARG A 53 7.434 0.552 8.342 1.00 0.21 N ATOM 762 CA ARG A 53 7.706 -0.838 8.510 1.00 0.23 C ATOM 763 C ARG A 53 8.610 -1.405 7.421 1.00 0.23 C ATOM 764 O ARG A 53 9.367 -2.335 7.662 1.00 0.32 O ATOM 765 CB ARG A 53 6.403 -1.608 8.585 1.00 0.25 C ATOM 766 CG ARG A 53 5.547 -1.567 7.340 1.00 0.23 C ATOM 767 CD ARG A 53 4.396 -2.534 7.448 1.00 0.34 C ATOM 768 NE ARG A 53 3.556 -2.290 8.628 1.00 0.86 N ATOM 769 CZ ARG A 53 2.750 -3.208 9.185 1.00 0.84 C ATOM 770 NH1 ARG A 53 2.807 -4.490 8.791 1.00 1.08 N ATOM 771 NH2 ARG A 53 1.928 -2.868 10.178 1.00 1.72 N ATOM 0 H ARG A 53 6.560 0.755 7.857 1.00 0.21 H new ATOM 0 HA ARG A 53 8.253 -0.951 9.446 1.00 0.23 H new ATOM 0 HB2 ARG A 53 6.630 -2.649 8.814 1.00 0.25 H new ATOM 0 HB3 ARG A 53 5.819 -1.218 9.419 1.00 0.25 H new ATOM 0 HG2 ARG A 53 5.166 -0.557 7.189 1.00 0.23 H new ATOM 0 HG3 ARG A 53 6.153 -1.813 6.468 1.00 0.23 H new ATOM 0 HD2 ARG A 53 3.782 -2.463 6.550 1.00 0.34 H new ATOM 0 HD3 ARG A 53 4.785 -3.551 7.489 1.00 0.34 H new ATOM 0 HE ARG A 53 3.587 -1.363 9.052 1.00 0.86 H new ATOM 0 HH11 ARG A 53 3.465 -4.771 8.065 1.00 1.08 H new ATOM 0 HH12 ARG A 53 2.192 -5.183 9.218 1.00 1.08 H new ATOM 0 HH21 ARG A 53 1.909 -1.907 10.518 1.00 1.72 H new ATOM 0 HH22 ARG A 53 1.318 -3.569 10.598 1.00 1.72 H new ATOM 785 N PHE A 54 8.523 -0.858 6.238 1.00 0.17 N ATOM 786 CA PHE A 54 9.291 -1.368 5.128 1.00 0.19 C ATOM 787 C PHE A 54 10.562 -0.593 4.907 1.00 0.20 C ATOM 788 O PHE A 54 11.456 -1.061 4.208 1.00 0.28 O ATOM 789 CB PHE A 54 8.442 -1.425 3.857 1.00 0.19 C ATOM 790 CG PHE A 54 7.246 -2.326 3.967 1.00 0.22 C ATOM 791 CD1 PHE A 54 7.392 -3.645 4.362 1.00 0.26 C ATOM 792 CD2 PHE A 54 5.980 -1.855 3.677 1.00 0.27 C ATOM 793 CE1 PHE A 54 6.297 -4.469 4.469 1.00 0.32 C ATOM 794 CE2 PHE A 54 4.882 -2.674 3.780 1.00 0.32 C ATOM 795 CZ PHE A 54 5.040 -3.981 4.179 1.00 0.34 C ATOM 0 H PHE A 54 7.929 -0.059 6.016 1.00 0.17 H new ATOM 0 HA PHE A 54 9.588 -2.385 5.383 1.00 0.19 H new ATOM 0 HB2 PHE A 54 8.105 -0.418 3.611 1.00 0.19 H new ATOM 0 HB3 PHE A 54 9.066 -1.764 3.030 1.00 0.19 H new ATOM 0 HD1 PHE A 54 8.375 -4.030 4.588 1.00 0.26 H new ATOM 0 HD2 PHE A 54 5.852 -0.829 3.365 1.00 0.27 H new ATOM 0 HE1 PHE A 54 6.421 -5.496 4.779 1.00 0.32 H new ATOM 0 HE2 PHE A 54 3.898 -2.293 3.549 1.00 0.32 H new ATOM 0 HZ PHE A 54 4.178 -4.626 4.265 1.00 0.34 H new ATOM 805 N ASP A 55 10.613 0.615 5.478 1.00 0.19 N ATOM 806 CA ASP A 55 11.770 1.561 5.403 1.00 0.26 C ATOM 807 C ASP A 55 12.022 2.022 3.956 1.00 0.29 C ATOM 808 O ASP A 55 12.916 2.805 3.675 1.00 0.47 O ATOM 809 CB ASP A 55 13.051 0.956 6.038 1.00 0.36 C ATOM 810 CG ASP A 55 14.157 1.985 6.285 1.00 0.93 C ATOM 811 OD1 ASP A 55 14.122 2.668 7.346 1.00 1.06 O ATOM 812 OD2 ASP A 55 15.097 2.108 5.469 1.00 1.56 O ATOM 0 H ASP A 55 9.837 0.988 6.024 1.00 0.19 H new ATOM 0 HA ASP A 55 11.507 2.442 5.989 1.00 0.26 H new ATOM 0 HB2 ASP A 55 12.789 0.483 6.984 1.00 0.36 H new ATOM 0 HB3 ASP A 55 13.435 0.172 5.385 1.00 0.36 H new ATOM 817 N VAL A 56 11.153 1.602 3.058 1.00 0.22 N ATOM 818 CA VAL A 56 11.323 1.882 1.644 1.00 0.29 C ATOM 819 C VAL A 56 10.945 3.323 1.347 1.00 0.25 C ATOM 820 O VAL A 56 11.558 3.971 0.509 1.00 0.34 O ATOM 821 CB VAL A 56 10.504 0.889 0.774 1.00 0.42 C ATOM 822 CG1 VAL A 56 9.056 0.894 1.173 1.00 0.93 C ATOM 823 CG2 VAL A 56 10.644 1.202 -0.696 1.00 1.16 C ATOM 0 H VAL A 56 10.317 1.063 3.283 1.00 0.22 H new ATOM 0 HA VAL A 56 12.373 1.745 1.387 1.00 0.29 H new ATOM 0 HB VAL A 56 10.908 -0.108 0.948 1.00 0.42 H new ATOM 0 HG11 VAL A 56 8.504 0.191 0.549 1.00 0.93 H new ATOM 0 HG12 VAL A 56 8.966 0.600 2.219 1.00 0.93 H new ATOM 0 HG13 VAL A 56 8.646 1.895 1.041 1.00 0.93 H new ATOM 0 HG21 VAL A 56 10.059 0.489 -1.277 1.00 1.16 H new ATOM 0 HG22 VAL A 56 10.282 2.212 -0.889 1.00 1.16 H new ATOM 0 HG23 VAL A 56 11.693 1.132 -0.985 1.00 1.16 H new ATOM 833 N LYS A 57 9.965 3.800 2.093 1.00 0.20 N ATOM 834 CA LYS A 57 9.465 5.177 2.014 1.00 0.23 C ATOM 835 C LYS A 57 8.820 5.496 0.635 1.00 0.22 C ATOM 836 O LYS A 57 9.506 5.875 -0.321 1.00 0.31 O ATOM 837 CB LYS A 57 10.592 6.199 2.336 1.00 0.33 C ATOM 838 CG LYS A 57 10.092 7.576 2.723 1.00 0.72 C ATOM 839 CD LYS A 57 9.416 7.509 4.077 1.00 1.20 C ATOM 840 CE LYS A 57 8.738 8.804 4.450 1.00 1.08 C ATOM 841 NZ LYS A 57 7.962 8.657 5.696 1.00 1.48 N ATOM 0 H LYS A 57 9.478 3.235 2.789 1.00 0.20 H new ATOM 0 HA LYS A 57 8.682 5.269 2.767 1.00 0.23 H new ATOM 0 HB2 LYS A 57 11.202 5.805 3.149 1.00 0.33 H new ATOM 0 HB3 LYS A 57 11.242 6.292 1.466 1.00 0.33 H new ATOM 0 HG2 LYS A 57 10.923 8.280 2.755 1.00 0.72 H new ATOM 0 HG3 LYS A 57 9.391 7.944 1.973 1.00 0.72 H new ATOM 0 HD2 LYS A 57 8.679 6.706 4.072 1.00 1.20 H new ATOM 0 HD3 LYS A 57 10.156 7.258 4.837 1.00 1.20 H new ATOM 0 HE2 LYS A 57 9.486 9.587 4.574 1.00 1.08 H new ATOM 0 HE3 LYS A 57 8.078 9.119 3.642 1.00 1.08 H new ATOM 0 HZ1 LYS A 57 8.021 9.537 6.248 1.00 1.48 H new ATOM 0 HZ2 LYS A 57 6.967 8.460 5.464 1.00 1.48 H new ATOM 0 HZ3 LYS A 57 8.350 7.871 6.256 1.00 1.48 H new ATOM 855 N ILE A 58 7.516 5.311 0.538 1.00 0.18 N ATOM 856 CA ILE A 58 6.778 5.658 -0.675 1.00 0.20 C ATOM 857 C ILE A 58 5.774 6.648 -0.251 1.00 0.22 C ATOM 858 O ILE A 58 4.765 6.252 0.304 1.00 0.34 O ATOM 859 CB ILE A 58 5.914 4.522 -1.323 1.00 0.22 C ATOM 860 CG1 ILE A 58 6.522 3.143 -1.189 1.00 0.25 C ATOM 861 CG2 ILE A 58 5.567 4.853 -2.771 1.00 0.28 C ATOM 862 CD1 ILE A 58 6.273 2.548 0.177 1.00 0.52 C ATOM 0 H ILE A 58 6.940 4.922 1.284 1.00 0.18 H new ATOM 0 HA ILE A 58 7.531 5.958 -1.404 1.00 0.20 H new ATOM 0 HB ILE A 58 4.987 4.483 -0.751 1.00 0.22 H new ATOM 0 HG12 ILE A 58 6.105 2.486 -1.953 1.00 0.25 H new ATOM 0 HG13 ILE A 58 7.595 3.200 -1.370 1.00 0.25 H new ATOM 0 HG21 ILE A 58 4.967 4.047 -3.195 1.00 0.28 H new ATOM 0 HG22 ILE A 58 5.001 5.784 -2.806 1.00 0.28 H new ATOM 0 HG23 ILE A 58 6.485 4.965 -3.349 1.00 0.28 H new ATOM 0 HD11 ILE A 58 6.726 1.558 0.231 1.00 0.52 H new ATOM 0 HD12 ILE A 58 6.713 3.190 0.939 1.00 0.52 H new ATOM 0 HD13 ILE A 58 5.200 2.466 0.348 1.00 0.52 H new ATOM 874 N PRO A 59 6.026 7.927 -0.434 1.00 0.23 N ATOM 875 CA PRO A 59 5.057 8.942 -0.088 1.00 0.25 C ATOM 876 C PRO A 59 3.791 8.739 -0.908 1.00 0.19 C ATOM 877 O PRO A 59 3.857 8.202 -2.016 1.00 0.19 O ATOM 878 CB PRO A 59 5.747 10.254 -0.487 1.00 0.34 C ATOM 879 CG PRO A 59 6.836 9.844 -1.421 1.00 0.41 C ATOM 880 CD PRO A 59 7.258 8.483 -0.980 1.00 0.34 C ATOM 0 HA PRO A 59 4.766 8.923 0.962 1.00 0.25 H new ATOM 0 HB2 PRO A 59 5.048 10.937 -0.970 1.00 0.34 H new ATOM 0 HB3 PRO A 59 6.148 10.771 0.385 1.00 0.34 H new ATOM 0 HG2 PRO A 59 6.482 9.829 -2.452 1.00 0.41 H new ATOM 0 HG3 PRO A 59 7.670 10.544 -1.381 1.00 0.41 H new ATOM 0 HD2 PRO A 59 7.638 7.888 -1.810 1.00 0.34 H new ATOM 0 HD3 PRO A 59 8.049 8.527 -0.231 1.00 0.34 H new ATOM 888 N ASP A 60 2.663 9.165 -0.390 1.00 0.21 N ATOM 889 CA ASP A 60 1.375 9.037 -1.087 1.00 0.26 C ATOM 890 C ASP A 60 1.425 9.672 -2.495 1.00 0.25 C ATOM 891 O ASP A 60 0.815 9.194 -3.457 1.00 0.35 O ATOM 892 CB ASP A 60 0.240 9.620 -0.237 1.00 0.36 C ATOM 893 CG ASP A 60 -0.990 9.847 -1.044 1.00 0.65 C ATOM 894 OD1 ASP A 60 -1.727 8.897 -1.299 1.00 0.95 O ATOM 895 OD2 ASP A 60 -1.234 11.000 -1.461 1.00 0.88 O ATOM 0 H ASP A 60 2.597 9.612 0.525 1.00 0.21 H new ATOM 0 HA ASP A 60 1.172 7.976 -1.229 1.00 0.26 H new ATOM 0 HB2 ASP A 60 0.016 8.941 0.586 1.00 0.36 H new ATOM 0 HB3 ASP A 60 0.564 10.562 0.206 1.00 0.36 H new ATOM 900 N ASP A 61 2.240 10.676 -2.600 1.00 0.22 N ATOM 901 CA ASP A 61 2.502 11.403 -3.839 1.00 0.26 C ATOM 902 C ASP A 61 3.151 10.476 -4.884 1.00 0.27 C ATOM 903 O ASP A 61 2.942 10.624 -6.076 1.00 0.33 O ATOM 904 CB ASP A 61 3.413 12.578 -3.479 1.00 0.36 C ATOM 905 CG ASP A 61 3.766 13.507 -4.604 1.00 0.75 C ATOM 906 OD1 ASP A 61 2.989 14.450 -4.875 1.00 0.81 O ATOM 907 OD2 ASP A 61 4.875 13.380 -5.165 1.00 1.16 O ATOM 0 H ASP A 61 2.768 11.038 -1.806 1.00 0.22 H new ATOM 0 HA ASP A 61 1.578 11.769 -4.286 1.00 0.26 H new ATOM 0 HB2 ASP A 61 2.930 13.159 -2.693 1.00 0.36 H new ATOM 0 HB3 ASP A 61 4.337 12.180 -3.059 1.00 0.36 H new ATOM 912 N ASP A 62 3.927 9.535 -4.416 1.00 0.25 N ATOM 913 CA ASP A 62 4.583 8.538 -5.288 1.00 0.28 C ATOM 914 C ASP A 62 3.656 7.348 -5.440 1.00 0.26 C ATOM 915 O ASP A 62 3.483 6.794 -6.527 1.00 0.36 O ATOM 916 CB ASP A 62 5.936 8.082 -4.716 1.00 0.33 C ATOM 917 CG ASP A 62 6.780 7.327 -5.732 1.00 0.89 C ATOM 918 OD1 ASP A 62 6.576 6.135 -5.932 1.00 1.58 O ATOM 919 OD2 ASP A 62 7.688 7.955 -6.350 1.00 1.58 O ATOM 0 H ASP A 62 4.136 9.419 -3.424 1.00 0.25 H new ATOM 0 HA ASP A 62 4.781 8.996 -6.257 1.00 0.28 H new ATOM 0 HB2 ASP A 62 6.490 8.953 -4.366 1.00 0.33 H new ATOM 0 HB3 ASP A 62 5.763 7.445 -3.849 1.00 0.33 H new ATOM 924 N VAL A 63 3.021 7.011 -4.320 1.00 0.21 N ATOM 925 CA VAL A 63 2.123 5.872 -4.161 1.00 0.25 C ATOM 926 C VAL A 63 0.953 5.897 -5.143 1.00 0.24 C ATOM 927 O VAL A 63 0.356 4.879 -5.417 1.00 0.26 O ATOM 928 CB VAL A 63 1.642 5.714 -2.681 1.00 0.40 C ATOM 929 CG1 VAL A 63 0.218 6.206 -2.438 1.00 0.51 C ATOM 930 CG2 VAL A 63 1.833 4.301 -2.202 1.00 0.73 C ATOM 0 H VAL A 63 3.124 7.550 -3.460 1.00 0.21 H new ATOM 0 HA VAL A 63 2.706 4.985 -4.409 1.00 0.25 H new ATOM 0 HB VAL A 63 2.276 6.370 -2.085 1.00 0.40 H new ATOM 0 HG11 VAL A 63 -0.042 6.063 -1.389 1.00 0.51 H new ATOM 0 HG12 VAL A 63 0.151 7.265 -2.687 1.00 0.51 H new ATOM 0 HG13 VAL A 63 -0.474 5.642 -3.064 1.00 0.51 H new ATOM 0 HG21 VAL A 63 1.491 4.217 -1.170 1.00 0.73 H new ATOM 0 HG22 VAL A 63 1.257 3.622 -2.831 1.00 0.73 H new ATOM 0 HG23 VAL A 63 2.889 4.038 -2.257 1.00 0.73 H new ATOM 940 N LYS A 64 0.639 7.080 -5.662 1.00 0.29 N ATOM 941 CA LYS A 64 -0.410 7.249 -6.653 1.00 0.37 C ATOM 942 C LYS A 64 -0.188 6.351 -7.849 1.00 0.34 C ATOM 943 O LYS A 64 -1.128 5.816 -8.430 1.00 0.42 O ATOM 944 CB LYS A 64 -0.521 8.702 -7.135 1.00 0.51 C ATOM 945 CG LYS A 64 0.712 9.260 -7.817 1.00 0.58 C ATOM 946 CD LYS A 64 0.485 10.674 -8.333 1.00 0.72 C ATOM 947 CE LYS A 64 0.165 11.652 -7.209 1.00 0.61 C ATOM 948 NZ LYS A 64 0.060 13.033 -7.705 1.00 0.87 N ATOM 0 H LYS A 64 1.108 7.948 -5.404 1.00 0.29 H new ATOM 0 HA LYS A 64 -1.341 6.973 -6.158 1.00 0.37 H new ATOM 0 HB2 LYS A 64 -1.361 8.774 -7.826 1.00 0.51 H new ATOM 0 HB3 LYS A 64 -0.758 9.333 -6.279 1.00 0.51 H new ATOM 0 HG2 LYS A 64 1.546 9.259 -7.116 1.00 0.58 H new ATOM 0 HG3 LYS A 64 0.993 8.611 -8.647 1.00 0.58 H new ATOM 0 HD2 LYS A 64 1.375 11.012 -8.864 1.00 0.72 H new ATOM 0 HD3 LYS A 64 -0.334 10.669 -9.053 1.00 0.72 H new ATOM 0 HE2 LYS A 64 -0.772 11.364 -6.732 1.00 0.61 H new ATOM 0 HE3 LYS A 64 0.942 11.597 -6.446 1.00 0.61 H new ATOM 0 HZ1 LYS A 64 -0.158 13.671 -6.913 1.00 0.87 H new ATOM 0 HZ2 LYS A 64 0.962 13.316 -8.138 1.00 0.87 H new ATOM 0 HZ3 LYS A 64 -0.698 13.090 -8.415 1.00 0.87 H new ATOM 962 N ASN A 65 1.065 6.158 -8.176 1.00 0.30 N ATOM 963 CA ASN A 65 1.437 5.342 -9.321 1.00 0.36 C ATOM 964 C ASN A 65 1.186 3.881 -9.007 1.00 0.34 C ATOM 965 O ASN A 65 0.888 3.076 -9.897 1.00 0.56 O ATOM 966 CB ASN A 65 2.916 5.542 -9.687 1.00 0.49 C ATOM 967 CG ASN A 65 3.272 6.965 -10.073 1.00 0.64 C ATOM 968 OD1 ASN A 65 3.155 7.371 -11.234 1.00 1.09 O ATOM 969 ND2 ASN A 65 3.740 7.720 -9.119 1.00 0.67 N ATOM 0 H ASN A 65 1.855 6.555 -7.666 1.00 0.30 H new ATOM 0 HA ASN A 65 0.828 5.649 -10.172 1.00 0.36 H new ATOM 0 HB2 ASN A 65 3.533 5.242 -8.840 1.00 0.49 H new ATOM 0 HB3 ASN A 65 3.167 4.879 -10.515 1.00 0.49 H new ATOM 0 HD21 ASN A 65 4.023 8.679 -9.320 1.00 0.67 H new ATOM 0 HD22 ASN A 65 3.823 7.352 -8.171 1.00 0.67 H new ATOM 976 N LEU A 66 1.129 3.592 -7.716 1.00 0.22 N ATOM 977 CA LEU A 66 1.066 2.251 -7.203 1.00 0.23 C ATOM 978 C LEU A 66 -0.347 1.919 -6.874 1.00 0.37 C ATOM 979 O LEU A 66 -0.608 1.280 -5.896 1.00 0.89 O ATOM 980 CB LEU A 66 1.857 2.139 -5.931 1.00 0.25 C ATOM 981 CG LEU A 66 3.304 2.630 -5.946 1.00 0.30 C ATOM 982 CD1 LEU A 66 3.890 2.521 -4.573 1.00 0.41 C ATOM 983 CD2 LEU A 66 4.155 1.872 -6.933 1.00 0.31 C ATOM 0 H LEU A 66 1.126 4.306 -6.988 1.00 0.22 H new ATOM 0 HA LEU A 66 1.469 1.576 -7.958 1.00 0.23 H new ATOM 0 HB2 LEU A 66 1.324 2.690 -5.156 1.00 0.25 H new ATOM 0 HB3 LEU A 66 1.862 1.091 -5.631 1.00 0.25 H new ATOM 0 HG LEU A 66 3.293 3.673 -6.263 1.00 0.30 H new ATOM 0 HD11 LEU A 66 4.922 2.872 -4.589 1.00 0.41 H new ATOM 0 HD12 LEU A 66 3.310 3.131 -3.880 1.00 0.41 H new ATOM 0 HD13 LEU A 66 3.866 1.481 -4.249 1.00 0.41 H new ATOM 0 HD21 LEU A 66 5.174 2.258 -6.906 1.00 0.31 H new ATOM 0 HD22 LEU A 66 4.161 0.814 -6.671 1.00 0.31 H new ATOM 0 HD23 LEU A 66 3.746 1.996 -7.936 1.00 0.31 H new ATOM 995 N LYS A 67 -1.222 2.391 -7.707 1.00 0.26 N ATOM 996 CA LYS A 67 -2.675 2.163 -7.673 1.00 0.30 C ATOM 997 C LYS A 67 -3.117 0.743 -7.185 1.00 0.36 C ATOM 998 O LYS A 67 -4.221 0.582 -6.638 1.00 0.72 O ATOM 999 CB LYS A 67 -3.199 2.390 -9.074 1.00 0.45 C ATOM 1000 CG LYS A 67 -2.534 1.477 -10.093 1.00 1.06 C ATOM 1001 CD LYS A 67 -3.027 1.736 -11.488 1.00 1.55 C ATOM 1002 CE LYS A 67 -2.454 3.035 -12.029 1.00 1.97 C ATOM 1003 NZ LYS A 67 -0.974 2.954 -12.146 1.00 2.81 N ATOM 0 H LYS A 67 -0.946 2.987 -8.487 1.00 0.26 H new ATOM 0 HA LYS A 67 -3.088 2.856 -6.940 1.00 0.30 H new ATOM 0 HB2 LYS A 67 -4.276 2.223 -9.088 1.00 0.45 H new ATOM 0 HB3 LYS A 67 -3.033 3.429 -9.358 1.00 0.45 H new ATOM 0 HG2 LYS A 67 -1.454 1.621 -10.058 1.00 1.06 H new ATOM 0 HG3 LYS A 67 -2.726 0.437 -9.828 1.00 1.06 H new ATOM 0 HD2 LYS A 67 -2.743 0.909 -12.139 1.00 1.55 H new ATOM 0 HD3 LYS A 67 -4.116 1.784 -11.491 1.00 1.55 H new ATOM 0 HE2 LYS A 67 -2.889 3.250 -13.005 1.00 1.97 H new ATOM 0 HE3 LYS A 67 -2.726 3.860 -11.370 1.00 1.97 H new ATOM 0 HZ1 LYS A 67 -0.640 3.670 -12.822 1.00 2.81 H new ATOM 0 HZ2 LYS A 67 -0.542 3.128 -11.216 1.00 2.81 H new ATOM 0 HZ3 LYS A 67 -0.704 2.007 -12.481 1.00 2.81 H new ATOM 1017 N THR A 68 -2.302 -0.278 -7.410 1.00 0.21 N ATOM 1018 CA THR A 68 -2.653 -1.569 -6.946 1.00 0.19 C ATOM 1019 C THR A 68 -1.768 -2.006 -5.810 1.00 0.18 C ATOM 1020 O THR A 68 -0.701 -1.434 -5.566 1.00 0.25 O ATOM 1021 CB THR A 68 -2.655 -2.653 -8.040 1.00 0.22 C ATOM 1022 OG1 THR A 68 -1.347 -2.822 -8.586 1.00 0.34 O ATOM 1023 CG2 THR A 68 -3.594 -2.303 -9.149 1.00 0.22 C ATOM 0 H THR A 68 -1.412 -0.218 -7.905 1.00 0.21 H new ATOM 0 HA THR A 68 -3.681 -1.467 -6.597 1.00 0.19 H new ATOM 0 HB THR A 68 -2.983 -3.581 -7.571 1.00 0.22 H new ATOM 0 HG1 THR A 68 -1.368 -3.516 -9.278 1.00 0.34 H new ATOM 0 HG21 THR A 68 -3.572 -3.088 -9.905 1.00 0.22 H new ATOM 0 HG22 THR A 68 -4.605 -2.208 -8.753 1.00 0.22 H new ATOM 0 HG23 THR A 68 -3.290 -1.358 -9.598 1.00 0.22 H new ATOM 1031 N VAL A 69 -2.166 -3.072 -5.171 1.00 0.14 N ATOM 1032 CA VAL A 69 -1.416 -3.623 -4.081 1.00 0.14 C ATOM 1033 C VAL A 69 -0.066 -4.090 -4.584 1.00 0.16 C ATOM 1034 O VAL A 69 0.978 -3.763 -4.025 1.00 0.18 O ATOM 1035 CB VAL A 69 -2.131 -4.820 -3.486 1.00 0.15 C ATOM 1036 CG1 VAL A 69 -1.380 -5.259 -2.287 1.00 0.18 C ATOM 1037 CG2 VAL A 69 -3.564 -4.495 -3.130 1.00 0.15 C ATOM 0 H VAL A 69 -3.021 -3.582 -5.393 1.00 0.14 H new ATOM 0 HA VAL A 69 -1.304 -2.849 -3.322 1.00 0.14 H new ATOM 0 HB VAL A 69 -2.166 -5.621 -4.224 1.00 0.15 H new ATOM 0 HG11 VAL A 69 -1.877 -6.121 -1.842 1.00 0.18 H new ATOM 0 HG12 VAL A 69 -0.365 -5.534 -2.574 1.00 0.18 H new ATOM 0 HG13 VAL A 69 -1.344 -4.446 -1.562 1.00 0.18 H new ATOM 0 HG21 VAL A 69 -4.043 -5.378 -2.707 1.00 0.15 H new ATOM 0 HG22 VAL A 69 -3.583 -3.686 -2.399 1.00 0.15 H new ATOM 0 HG23 VAL A 69 -4.101 -4.186 -4.027 1.00 0.15 H new ATOM 1047 N GLY A 70 -0.113 -4.840 -5.642 1.00 0.17 N ATOM 1048 CA GLY A 70 1.045 -5.402 -6.238 1.00 0.20 C ATOM 1049 C GLY A 70 1.896 -4.366 -6.868 1.00 0.16 C ATOM 1050 O GLY A 70 3.084 -4.550 -6.976 1.00 0.17 O ATOM 0 H GLY A 70 -0.981 -5.080 -6.121 1.00 0.17 H new ATOM 0 HA2 GLY A 70 1.621 -5.935 -5.482 1.00 0.20 H new ATOM 0 HA3 GLY A 70 0.749 -6.135 -6.988 1.00 0.20 H new ATOM 1054 N ASP A 71 1.301 -3.250 -7.259 1.00 0.15 N ATOM 1055 CA ASP A 71 2.072 -2.184 -7.860 1.00 0.16 C ATOM 1056 C ASP A 71 2.948 -1.599 -6.790 1.00 0.14 C ATOM 1057 O ASP A 71 4.154 -1.390 -6.985 1.00 0.15 O ATOM 1058 CB ASP A 71 1.191 -1.087 -8.393 1.00 0.21 C ATOM 1059 CG ASP A 71 1.869 -0.332 -9.510 1.00 0.31 C ATOM 1060 OD1 ASP A 71 2.681 0.541 -9.250 1.00 0.46 O ATOM 1061 OD2 ASP A 71 1.621 -0.662 -10.686 1.00 0.62 O ATOM 0 H ASP A 71 0.302 -3.064 -7.171 1.00 0.15 H new ATOM 0 HA ASP A 71 2.647 -2.594 -8.691 1.00 0.16 H new ATOM 0 HB2 ASP A 71 0.255 -1.513 -8.755 1.00 0.21 H new ATOM 0 HB3 ASP A 71 0.937 -0.398 -7.587 1.00 0.21 H new ATOM 1066 N ALA A 72 2.336 -1.376 -5.630 1.00 0.15 N ATOM 1067 CA ALA A 72 3.048 -0.906 -4.460 1.00 0.16 C ATOM 1068 C ALA A 72 4.104 -1.904 -4.095 1.00 0.15 C ATOM 1069 O ALA A 72 5.261 -1.566 -3.954 1.00 0.17 O ATOM 1070 CB ALA A 72 2.102 -0.745 -3.304 1.00 0.21 C ATOM 0 H ALA A 72 1.337 -1.517 -5.482 1.00 0.15 H new ATOM 0 HA ALA A 72 3.503 0.059 -4.684 1.00 0.16 H new ATOM 0 HB1 ALA A 72 2.651 -0.391 -2.431 1.00 0.21 H new ATOM 0 HB2 ALA A 72 1.329 -0.022 -3.564 1.00 0.21 H new ATOM 0 HB3 ALA A 72 1.639 -1.705 -3.077 1.00 0.21 H new ATOM 1076 N THR A 73 3.690 -3.149 -4.021 1.00 0.14 N ATOM 1077 CA THR A 73 4.540 -4.267 -3.672 1.00 0.16 C ATOM 1078 C THR A 73 5.737 -4.396 -4.640 1.00 0.18 C ATOM 1079 O THR A 73 6.815 -4.809 -4.243 1.00 0.28 O ATOM 1080 CB THR A 73 3.691 -5.568 -3.645 1.00 0.17 C ATOM 1081 OG1 THR A 73 2.613 -5.397 -2.713 1.00 0.19 O ATOM 1082 CG2 THR A 73 4.498 -6.779 -3.223 1.00 0.19 C ATOM 0 H THR A 73 2.725 -3.420 -4.207 1.00 0.14 H new ATOM 0 HA THR A 73 4.958 -4.094 -2.680 1.00 0.16 H new ATOM 0 HB THR A 73 3.326 -5.743 -4.657 1.00 0.17 H new ATOM 0 HG1 THR A 73 1.896 -4.878 -3.134 1.00 0.19 H new ATOM 0 HG21 THR A 73 3.857 -7.661 -3.221 1.00 0.19 H new ATOM 0 HG22 THR A 73 5.320 -6.930 -3.922 1.00 0.19 H new ATOM 0 HG23 THR A 73 4.898 -6.619 -2.222 1.00 0.19 H new ATOM 1090 N LYS A 74 5.549 -3.958 -5.875 1.00 0.15 N ATOM 1091 CA LYS A 74 6.567 -4.028 -6.896 1.00 0.18 C ATOM 1092 C LYS A 74 7.679 -3.078 -6.497 1.00 0.18 C ATOM 1093 O LYS A 74 8.838 -3.460 -6.367 1.00 0.26 O ATOM 1094 CB LYS A 74 5.981 -3.539 -8.219 1.00 0.23 C ATOM 1095 CG LYS A 74 6.405 -4.297 -9.463 1.00 0.39 C ATOM 1096 CD LYS A 74 5.557 -5.555 -9.658 1.00 1.21 C ATOM 1097 CE LYS A 74 4.071 -5.189 -9.796 1.00 1.65 C ATOM 1098 NZ LYS A 74 3.219 -6.339 -10.153 1.00 2.01 N ATOM 0 H LYS A 74 4.675 -3.541 -6.194 1.00 0.15 H new ATOM 0 HA LYS A 74 6.932 -5.050 -7.003 1.00 0.18 H new ATOM 0 HB2 LYS A 74 4.894 -3.580 -8.148 1.00 0.23 H new ATOM 0 HB3 LYS A 74 6.253 -2.491 -8.347 1.00 0.23 H new ATOM 0 HG2 LYS A 74 6.309 -3.651 -10.336 1.00 0.39 H new ATOM 0 HG3 LYS A 74 7.457 -4.572 -9.384 1.00 0.39 H new ATOM 0 HD2 LYS A 74 5.890 -6.090 -10.548 1.00 1.21 H new ATOM 0 HD3 LYS A 74 5.694 -6.228 -8.811 1.00 1.21 H new ATOM 0 HE2 LYS A 74 3.720 -4.763 -8.856 1.00 1.65 H new ATOM 0 HE3 LYS A 74 3.963 -4.416 -10.556 1.00 1.65 H new ATOM 0 HZ1 LYS A 74 2.230 -6.027 -10.231 1.00 2.01 H new ATOM 0 HZ2 LYS A 74 3.531 -6.733 -11.064 1.00 2.01 H new ATOM 0 HZ3 LYS A 74 3.295 -7.069 -9.416 1.00 2.01 H new ATOM 1112 N TYR A 75 7.263 -1.854 -6.224 1.00 0.15 N ATOM 1113 CA TYR A 75 8.131 -0.764 -5.887 1.00 0.16 C ATOM 1114 C TYR A 75 8.778 -0.986 -4.524 1.00 0.16 C ATOM 1115 O TYR A 75 9.992 -0.834 -4.352 1.00 0.18 O ATOM 1116 CB TYR A 75 7.280 0.502 -5.869 1.00 0.22 C ATOM 1117 CG TYR A 75 8.031 1.751 -5.558 1.00 0.26 C ATOM 1118 CD1 TYR A 75 8.879 2.332 -6.487 1.00 0.49 C ATOM 1119 CD2 TYR A 75 7.889 2.355 -4.334 1.00 0.32 C ATOM 1120 CE1 TYR A 75 9.564 3.484 -6.186 1.00 0.56 C ATOM 1121 CE2 TYR A 75 8.562 3.498 -4.028 1.00 0.37 C ATOM 1122 CZ TYR A 75 9.440 4.057 -5.015 1.00 0.44 C ATOM 1123 OH TYR A 75 10.088 5.210 -4.630 1.00 0.50 O ATOM 0 H TYR A 75 6.277 -1.594 -6.234 1.00 0.15 H new ATOM 0 HA TYR A 75 8.936 -0.681 -6.617 1.00 0.16 H new ATOM 0 HB2 TYR A 75 6.800 0.615 -6.841 1.00 0.22 H new ATOM 0 HB3 TYR A 75 6.485 0.379 -5.133 1.00 0.22 H new ATOM 0 HD1 TYR A 75 9.003 1.875 -7.457 1.00 0.49 H new ATOM 0 HD2 TYR A 75 7.231 1.915 -3.599 1.00 0.32 H new ATOM 0 HE1 TYR A 75 10.215 3.924 -6.927 1.00 0.56 H new ATOM 0 HE2 TYR A 75 8.438 3.972 -3.066 1.00 0.37 H new ATOM 0 HH TYR A 75 9.832 5.438 -3.712 1.00 0.50 H new ATOM 1133 N ILE A 76 7.957 -1.359 -3.576 1.00 0.16 N ATOM 1134 CA ILE A 76 8.360 -1.569 -2.213 1.00 0.18 C ATOM 1135 C ILE A 76 9.377 -2.692 -2.092 1.00 0.21 C ATOM 1136 O ILE A 76 10.354 -2.560 -1.380 1.00 0.32 O ATOM 1137 CB ILE A 76 7.118 -1.830 -1.304 1.00 0.18 C ATOM 1138 CG1 ILE A 76 6.245 -0.579 -1.273 1.00 0.20 C ATOM 1139 CG2 ILE A 76 7.512 -2.260 0.107 1.00 0.28 C ATOM 1140 CD1 ILE A 76 4.983 -0.706 -0.457 1.00 0.21 C ATOM 0 H ILE A 76 6.964 -1.529 -3.737 1.00 0.16 H new ATOM 0 HA ILE A 76 8.848 -0.657 -1.869 1.00 0.18 H new ATOM 0 HB ILE A 76 6.552 -2.659 -1.730 1.00 0.18 H new ATOM 0 HG12 ILE A 76 6.834 0.248 -0.877 1.00 0.20 H new ATOM 0 HG13 ILE A 76 5.974 -0.317 -2.296 1.00 0.20 H new ATOM 0 HG21 ILE A 76 6.613 -2.429 0.700 1.00 0.28 H new ATOM 0 HG22 ILE A 76 8.093 -3.181 0.058 1.00 0.28 H new ATOM 0 HG23 ILE A 76 8.111 -1.477 0.572 1.00 0.28 H new ATOM 0 HD11 ILE A 76 4.429 0.232 -0.495 1.00 0.21 H new ATOM 0 HD12 ILE A 76 4.366 -1.508 -0.863 1.00 0.21 H new ATOM 0 HD13 ILE A 76 5.240 -0.934 0.577 1.00 0.21 H new ATOM 1152 N LEU A 77 9.157 -3.772 -2.807 1.00 0.19 N ATOM 1153 CA LEU A 77 10.029 -4.921 -2.729 1.00 0.23 C ATOM 1154 C LEU A 77 11.344 -4.638 -3.445 1.00 0.29 C ATOM 1155 O LEU A 77 12.423 -4.987 -2.965 1.00 0.34 O ATOM 1156 CB LEU A 77 9.352 -6.130 -3.352 1.00 0.23 C ATOM 1157 CG LEU A 77 10.065 -7.457 -3.199 1.00 0.34 C ATOM 1158 CD1 LEU A 77 10.162 -7.805 -1.734 1.00 0.92 C ATOM 1159 CD2 LEU A 77 9.336 -8.548 -3.966 1.00 0.87 C ATOM 0 H LEU A 77 8.375 -3.878 -3.454 1.00 0.19 H new ATOM 0 HA LEU A 77 10.238 -5.129 -1.680 1.00 0.23 H new ATOM 0 HB2 LEU A 77 8.357 -6.225 -2.918 1.00 0.23 H new ATOM 0 HB3 LEU A 77 9.218 -5.935 -4.416 1.00 0.23 H new ATOM 0 HG LEU A 77 11.070 -7.375 -3.613 1.00 0.34 H new ATOM 0 HD11 LEU A 77 10.675 -8.760 -1.620 1.00 0.92 H new ATOM 0 HD12 LEU A 77 10.721 -7.028 -1.212 1.00 0.92 H new ATOM 0 HD13 LEU A 77 9.160 -7.878 -1.310 1.00 0.92 H new ATOM 0 HD21 LEU A 77 9.864 -9.494 -3.844 1.00 0.87 H new ATOM 0 HD22 LEU A 77 8.321 -8.647 -3.582 1.00 0.87 H new ATOM 0 HD23 LEU A 77 9.300 -8.287 -5.024 1.00 0.87 H new ATOM 1171 N ASP A 78 11.244 -3.964 -4.571 1.00 0.33 N ATOM 1172 CA ASP A 78 12.402 -3.629 -5.399 1.00 0.41 C ATOM 1173 C ASP A 78 13.309 -2.611 -4.712 1.00 0.45 C ATOM 1174 O ASP A 78 14.509 -2.572 -4.939 1.00 0.53 O ATOM 1175 CB ASP A 78 11.921 -3.105 -6.758 1.00 0.43 C ATOM 1176 CG ASP A 78 13.028 -2.718 -7.710 1.00 0.52 C ATOM 1177 OD1 ASP A 78 13.909 -3.559 -7.990 1.00 0.68 O ATOM 1178 OD2 ASP A 78 13.008 -1.569 -8.231 1.00 0.54 O ATOM 0 H ASP A 78 10.357 -3.628 -4.947 1.00 0.33 H new ATOM 0 HA ASP A 78 12.994 -4.532 -5.550 1.00 0.41 H new ATOM 0 HB2 ASP A 78 11.304 -3.870 -7.230 1.00 0.43 H new ATOM 0 HB3 ASP A 78 11.282 -2.238 -6.593 1.00 0.43 H new ATOM 1183 N HIS A 79 12.720 -1.803 -3.873 1.00 0.41 N ATOM 1184 CA HIS A 79 13.435 -0.767 -3.144 1.00 0.47 C ATOM 1185 C HIS A 79 13.719 -1.123 -1.683 1.00 0.52 C ATOM 1186 O HIS A 79 14.193 -0.271 -0.930 1.00 0.74 O ATOM 1187 CB HIS A 79 12.735 0.582 -3.267 1.00 0.47 C ATOM 1188 CG HIS A 79 12.996 1.274 -4.560 1.00 0.52 C ATOM 1189 ND1 HIS A 79 13.770 2.393 -4.660 1.00 0.73 N ATOM 1190 CD2 HIS A 79 12.595 0.989 -5.810 1.00 0.53 C ATOM 1191 CE1 HIS A 79 13.843 2.767 -5.908 1.00 0.79 C ATOM 1192 NE2 HIS A 79 13.135 1.929 -6.637 1.00 0.67 N ATOM 0 H HIS A 79 11.721 -1.838 -3.668 1.00 0.41 H new ATOM 0 HA HIS A 79 14.412 -0.690 -3.620 1.00 0.47 H new ATOM 0 HB2 HIS A 79 11.661 0.436 -3.153 1.00 0.47 H new ATOM 0 HB3 HIS A 79 13.058 1.225 -2.449 1.00 0.47 H new ATOM 0 HD2 HIS A 79 11.961 0.166 -6.106 1.00 0.53 H new ATOM 0 HE1 HIS A 79 14.391 3.620 -6.280 1.00 0.79 H new ATOM 0 HE2 HIS A 79 13.012 1.975 -7.648 1.00 0.67 H new ATOM 1201 N GLN A 80 13.403 -2.359 -1.297 1.00 0.47 N ATOM 1202 CA GLN A 80 13.578 -2.860 0.092 1.00 0.52 C ATOM 1203 C GLN A 80 14.923 -2.547 0.729 1.00 0.62 C ATOM 1204 O GLN A 80 15.972 -2.545 0.075 1.00 0.89 O ATOM 1205 CB GLN A 80 13.365 -4.362 0.162 1.00 0.64 C ATOM 1206 CG GLN A 80 11.933 -4.787 0.146 1.00 0.53 C ATOM 1207 CD GLN A 80 11.185 -4.376 1.384 1.00 0.58 C ATOM 1208 OE1 GLN A 80 11.744 -4.291 2.472 1.00 1.07 O ATOM 1209 NE2 GLN A 80 9.944 -4.073 1.223 1.00 0.53 N ATOM 0 H GLN A 80 13.015 -3.055 -1.933 1.00 0.47 H new ATOM 0 HA GLN A 80 12.820 -2.320 0.660 1.00 0.52 H new ATOM 0 HB2 GLN A 80 13.878 -4.828 -0.679 1.00 0.64 H new ATOM 0 HB3 GLN A 80 13.833 -4.740 1.071 1.00 0.64 H new ATOM 0 HG2 GLN A 80 11.442 -4.358 -0.728 1.00 0.53 H new ATOM 0 HG3 GLN A 80 11.882 -5.871 0.040 1.00 0.53 H new ATOM 0 HE21 GLN A 80 9.514 -4.157 0.302 1.00 0.53 H new ATOM 0 HE22 GLN A 80 9.391 -3.749 2.017 1.00 0.53 H new ATOM 1218 N ALA A 81 14.863 -2.295 2.008 1.00 0.73 N ATOM 1219 CA ALA A 81 16.010 -2.065 2.823 1.00 0.89 C ATOM 1220 C ALA A 81 15.772 -2.787 4.139 1.00 1.93 C ATOM 1221 O ALA A 81 15.974 -4.018 4.184 1.00 2.48 O ATOM 1222 CB ALA A 81 16.221 -0.569 3.036 1.00 1.57 C ATOM 1223 OXT ALA A 81 15.303 -2.160 5.113 1.00 2.75 O ATOM 0 H ALA A 81 13.983 -2.244 2.522 1.00 0.73 H new ATOM 0 HA ALA A 81 16.914 -2.443 2.346 1.00 0.89 H new ATOM 0 HB1 ALA A 81 17.100 -0.411 3.660 1.00 1.57 H new ATOM 0 HB2 ALA A 81 16.368 -0.081 2.072 1.00 1.57 H new ATOM 0 HB3 ALA A 81 15.346 -0.145 3.528 1.00 1.57 H new TER 1229 ALA A 81 HETATM 1230 P24 SXH A 101 -9.403 10.010 -2.453 1.00 0.86 P HETATM 1231 O26 SXH A 101 -10.679 10.703 -2.190 1.00 1.13 O HETATM 1232 O23 SXH A 101 -9.060 9.711 -3.884 1.00 1.10 O HETATM 1233 O27 SXH A 101 -8.238 10.892 -1.813 1.00 0.87 O HETATM 1234 C28 SXH A 101 -6.839 10.387 -1.882 1.00 0.52 C HETATM 1235 C29 SXH A 101 -5.806 11.417 -1.401 1.00 0.73 C HETATM 1236 C30 SXH A 101 -6.059 12.705 -2.105 1.00 1.22 C HETATM 1237 C31 SXH A 101 -5.935 11.617 0.105 1.00 1.14 C HETATM 1238 C32 SXH A 101 -4.360 10.886 -1.702 1.00 1.23 C HETATM 1239 O33 SXH A 101 -4.155 9.633 -1.039 1.00 1.96 O HETATM 1240 C34 SXH A 101 -4.071 10.696 -3.205 1.00 1.30 C HETATM 1241 O35 SXH A 101 -4.785 11.170 -4.117 1.00 2.26 O HETATM 1242 N36 SXH A 101 -3.026 9.980 -3.441 1.00 0.83 N HETATM 1243 C37 SXH A 101 -2.506 9.603 -4.758 1.00 1.02 C HETATM 1244 C38 SXH A 101 -3.582 9.116 -5.767 1.00 1.13 C HETATM 1245 C39 SXH A 101 -4.587 8.152 -5.181 1.00 0.88 C HETATM 1246 O40 SXH A 101 -5.734 8.046 -5.646 1.00 1.41 O HETATM 1247 N41 SXH A 101 -4.157 7.487 -4.148 1.00 0.55 N HETATM 1248 C42 SXH A 101 -4.937 6.563 -3.422 1.00 0.93 C HETATM 1249 C43 SXH A 101 -4.465 5.221 -3.701 1.00 0.65 C HETATM 1250 S1 SXH A 101 -2.779 5.147 -3.444 1.00 1.15 S HETATM 1251 C1 SXH A 101 -2.557 3.505 -3.906 1.00 0.81 C HETATM 1252 O1 SXH A 101 -3.370 2.857 -4.604 1.00 1.38 O HETATM 1253 C2 SXH A 101 -1.290 2.895 -3.355 1.00 0.61 C HETATM 1254 C3 SXH A 101 -1.497 1.523 -2.769 1.00 0.46 C HETATM 1255 C4 SXH A 101 -0.299 1.049 -1.962 1.00 0.62 C HETATM 1256 C5 SXH A 101 -0.084 1.865 -0.694 1.00 0.60 C HETATM 1257 C6 SXH A 101 1.148 1.381 0.026 1.00 0.67 C HETATM 0 HO33 SXH A 101 -3.200 9.514 -0.852 1.00 1.96 H new HETATM 0 HN41 SXH A 101 -3.196 7.644 -3.845 1.00 0.55 H new HETATM 0 HN36 SXH A 101 -2.509 9.642 -2.630 1.00 0.83 H new HETATM 0 H43A SXH A 101 -4.974 4.504 -3.057 1.00 0.65 H new HETATM 0 H42A SXH A 101 -4.869 6.771 -2.354 1.00 0.93 H new HETATM 0 H38A SXH A 101 -4.113 9.982 -6.161 1.00 1.13 H new HETATM 0 H37A SXH A 101 -1.987 10.460 -5.187 1.00 1.02 H new HETATM 0 H31B SXH A 101 -6.937 11.976 0.340 1.00 1.14 H new HETATM 0 H31A SXH A 101 -5.761 10.669 0.614 1.00 1.14 H new HETATM 0 H30B SXH A 101 -5.963 12.557 -3.181 1.00 1.22 H new HETATM 0 H30A SXH A 101 -7.066 13.053 -1.875 1.00 1.22 H new HETATM 0 H28A SXH A 101 -6.754 9.485 -1.276 1.00 0.52 H new HETATM 0 H6B SXH A 101 1.025 0.331 0.291 1.00 0.67 H new HETATM 0 H6A SXH A 101 2.016 1.492 -0.624 1.00 0.67 H new HETATM 0 H6 SXH A 101 1.295 1.970 0.932 1.00 0.67 H new HETATM 0 H5A SXH A 101 0.022 2.921 -0.944 1.00 0.60 H new HETATM 0 H5 SXH A 101 -0.954 1.777 -0.043 1.00 0.60 H new HETATM 0 H4A SXH A 101 -0.437 0.001 -1.696 1.00 0.62 H new HETATM 0 H43 SXH A 101 -4.699 4.948 -4.730 1.00 0.65 H new HETATM 0 H42 SXH A 101 -5.987 6.658 -3.699 1.00 0.93 H new HETATM 0 H4 SXH A 101 0.596 1.105 -2.581 1.00 0.62 H new HETATM 0 H3A SXH A 101 -2.380 1.533 -2.130 1.00 0.46 H new HETATM 0 H38 SXH A 101 -3.084 8.637 -6.610 1.00 1.13 H new HETATM 0 H37 SXH A 101 -1.765 8.814 -4.629 1.00 1.02 H new HETATM 0 H32 SXH A 101 -3.676 11.650 -1.332 1.00 1.23 H new HETATM 0 H31 SXH A 101 -5.199 12.349 0.439 1.00 1.14 H new HETATM 0 H30 SXH A 101 -5.334 13.449 -1.775 1.00 1.22 H new HETATM 0 H3 SXH A 101 -1.693 0.814 -3.573 1.00 0.46 H new HETATM 0 H2A SXH A 101 -0.548 2.835 -4.151 1.00 0.61 H new HETATM 0 H28 SXH A 101 -6.611 10.104 -2.910 1.00 0.52 H new HETATM 0 H2 SXH A 101 -0.882 3.553 -2.588 1.00 0.61 H new