USER MOD reduce.3.24.130724 H: found=0, std=0, add=642, rem=0, adj=14 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 33 THR OG1 : rot 64:sc= 1.07 USER MOD Set 1.2: A 67 LYS NZ :NH3+ -108:sc= 1.07 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 140:sc= 0.00685 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -92:sc= 1.04 USER MOD Single : A 4 GLN : amide:sc= -0.0396 K(o=-0.04,f=-0.9) USER MOD Single : A 16 ASN :FLIP amide:sc= -5.47! C(o=-6.5!,f=-5.5!) USER MOD Single : A 27 LYS NZ :NH3+ -142:sc= 0.666 (180deg=-0.454) USER MOD Single : A 30 LYS NZ :NH3+ 154:sc= 1.56 (180deg=0.151!) USER MOD Single : A 31 SER OG : rot 180:sc= 0.00276 USER MOD Single : A 42 SER OG : rot 88:sc= -1.36 USER MOD Single : A 43 MET CE :methyl 156:sc= -2.65 (180deg=-5.9!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 THR OG1 : rot 180:sc= -1.76! USER MOD Single : A 73 THR OG1 : rot 78:sc= 1.23 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot -166:sc= 0.0827 USER MOD Single : A 79 HIS : no HD1:sc= -0.0312 X(o=-0.031,f=0) USER MOD Single : A 80 GLN : amide:sc= -2.53! C(o=-2.5!,f=-3.5!) USER MOD Single : A 101 SXH O33 : rot 115:sc= 0.187 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.628 -7.339 5.726 1.00 1.43 N ATOM 2 CA ALA A 1 13.039 -6.830 4.486 1.00 0.89 C ATOM 3 C ALA A 1 11.790 -7.614 4.152 1.00 0.84 C ATOM 4 O ALA A 1 11.805 -8.840 4.179 1.00 1.31 O ATOM 5 CB ALA A 1 14.035 -6.916 3.341 1.00 1.02 C ATOM 0 H1 ALA A 1 14.664 -7.361 5.635 1.00 1.43 H new ATOM 0 H2 ALA A 1 13.363 -6.718 6.517 1.00 1.43 H new ATOM 0 H3 ALA A 1 13.276 -8.301 5.908 1.00 1.43 H new ATOM 0 HA ALA A 1 12.776 -5.782 4.631 1.00 0.89 H new ATOM 0 HB1 ALA A 1 13.576 -6.533 2.430 1.00 1.02 H new ATOM 0 HB2 ALA A 1 14.917 -6.322 3.581 1.00 1.02 H new ATOM 0 HB3 ALA A 1 14.327 -7.955 3.190 1.00 1.02 H new ATOM 13 N ALA A 2 10.726 -6.918 3.827 1.00 0.70 N ATOM 14 CA ALA A 2 9.461 -7.547 3.506 1.00 0.62 C ATOM 15 C ALA A 2 9.496 -8.130 2.101 1.00 0.65 C ATOM 16 O ALA A 2 10.313 -7.719 1.275 1.00 0.87 O ATOM 17 CB ALA A 2 8.330 -6.550 3.649 1.00 0.59 C ATOM 0 H ALA A 2 10.710 -5.899 3.777 1.00 0.70 H new ATOM 0 HA ALA A 2 9.289 -8.365 4.206 1.00 0.62 H new ATOM 0 HB1 ALA A 2 7.385 -7.035 3.405 1.00 0.59 H new ATOM 0 HB2 ALA A 2 8.296 -6.183 4.675 1.00 0.59 H new ATOM 0 HB3 ALA A 2 8.495 -5.713 2.970 1.00 0.59 H new ATOM 23 N THR A 3 8.604 -9.038 1.827 1.00 0.51 N ATOM 24 CA THR A 3 8.565 -9.750 0.584 1.00 0.54 C ATOM 25 C THR A 3 7.266 -9.432 -0.109 1.00 0.42 C ATOM 26 O THR A 3 6.599 -8.488 0.298 1.00 0.37 O ATOM 27 CB THR A 3 8.661 -11.248 0.859 1.00 0.64 C ATOM 28 OG1 THR A 3 7.756 -11.567 1.934 1.00 0.63 O ATOM 29 CG2 THR A 3 10.066 -11.636 1.247 1.00 0.82 C ATOM 0 H THR A 3 7.867 -9.310 2.478 1.00 0.51 H new ATOM 0 HA THR A 3 9.400 -9.454 -0.051 1.00 0.54 H new ATOM 0 HB THR A 3 8.397 -11.800 -0.043 1.00 0.64 H new ATOM 0 HG1 THR A 3 8.233 -11.517 2.789 1.00 0.63 H new ATOM 0 HG21 THR A 3 10.108 -12.708 1.438 1.00 0.82 H new ATOM 0 HG22 THR A 3 10.750 -11.385 0.436 1.00 0.82 H new ATOM 0 HG23 THR A 3 10.357 -11.096 2.148 1.00 0.82 H new ATOM 37 N GLN A 4 6.861 -10.231 -1.086 1.00 0.44 N ATOM 38 CA GLN A 4 5.618 -9.972 -1.796 1.00 0.42 C ATOM 39 C GLN A 4 4.485 -10.086 -0.792 1.00 0.38 C ATOM 40 O GLN A 4 3.747 -9.129 -0.560 1.00 0.38 O ATOM 41 CB GLN A 4 5.417 -10.999 -2.942 1.00 0.52 C ATOM 42 CG GLN A 4 4.503 -10.540 -4.108 1.00 0.66 C ATOM 43 CD GLN A 4 3.051 -10.212 -3.754 1.00 0.76 C ATOM 44 OE1 GLN A 4 2.453 -9.340 -4.380 1.00 1.24 O ATOM 45 NE2 GLN A 4 2.440 -10.954 -2.856 1.00 0.63 N ATOM 0 H GLN A 4 7.370 -11.056 -1.402 1.00 0.44 H new ATOM 0 HA GLN A 4 5.641 -8.978 -2.243 1.00 0.42 H new ATOM 0 HB2 GLN A 4 6.395 -11.255 -3.351 1.00 0.52 H new ATOM 0 HB3 GLN A 4 5.001 -11.912 -2.517 1.00 0.52 H new ATOM 0 HG2 GLN A 4 4.950 -9.656 -4.564 1.00 0.66 H new ATOM 0 HG3 GLN A 4 4.500 -11.323 -4.867 1.00 0.66 H new ATOM 0 HE21 GLN A 4 2.958 -11.672 -2.349 1.00 0.63 H new ATOM 0 HE22 GLN A 4 1.448 -10.812 -2.666 1.00 0.63 H new ATOM 54 N GLU A 5 4.424 -11.233 -0.137 1.00 0.40 N ATOM 55 CA GLU A 5 3.353 -11.534 0.802 1.00 0.46 C ATOM 56 C GLU A 5 3.370 -10.560 1.978 1.00 0.37 C ATOM 57 O GLU A 5 2.328 -10.093 2.424 1.00 0.37 O ATOM 58 CB GLU A 5 3.485 -12.967 1.331 1.00 0.63 C ATOM 59 CG GLU A 5 3.621 -14.039 0.255 1.00 1.35 C ATOM 60 CD GLU A 5 2.504 -14.019 -0.748 1.00 1.79 C ATOM 61 OE1 GLU A 5 1.426 -14.571 -0.466 1.00 2.08 O ATOM 62 OE2 GLU A 5 2.681 -13.447 -1.834 1.00 2.43 O ATOM 0 H GLU A 5 5.111 -11.980 -0.239 1.00 0.40 H new ATOM 0 HA GLU A 5 2.408 -11.432 0.269 1.00 0.46 H new ATOM 0 HB2 GLU A 5 4.355 -13.018 1.986 1.00 0.63 H new ATOM 0 HB3 GLU A 5 2.612 -13.195 1.942 1.00 0.63 H new ATOM 0 HG2 GLU A 5 4.569 -13.904 -0.265 1.00 1.35 H new ATOM 0 HG3 GLU A 5 3.655 -15.019 0.731 1.00 1.35 H new ATOM 69 N GLU A 6 4.566 -10.222 2.428 1.00 0.36 N ATOM 70 CA GLU A 6 4.725 -9.371 3.605 1.00 0.37 C ATOM 71 C GLU A 6 4.346 -7.929 3.339 1.00 0.29 C ATOM 72 O GLU A 6 3.754 -7.276 4.202 1.00 0.31 O ATOM 73 CB GLU A 6 6.114 -9.458 4.188 1.00 0.46 C ATOM 74 CG GLU A 6 6.467 -10.831 4.712 1.00 0.67 C ATOM 75 CD GLU A 6 7.872 -10.889 5.233 1.00 1.38 C ATOM 76 OE1 GLU A 6 8.795 -11.101 4.430 1.00 2.07 O ATOM 77 OE2 GLU A 6 8.081 -10.711 6.457 1.00 1.91 O ATOM 0 H GLU A 6 5.443 -10.521 2.000 1.00 0.36 H new ATOM 0 HA GLU A 6 4.026 -9.759 4.346 1.00 0.37 H new ATOM 0 HB2 GLU A 6 6.838 -9.173 3.424 1.00 0.46 H new ATOM 0 HB3 GLU A 6 6.204 -8.735 4.999 1.00 0.46 H new ATOM 0 HG2 GLU A 6 5.774 -11.105 5.507 1.00 0.67 H new ATOM 0 HG3 GLU A 6 6.345 -11.565 3.916 1.00 0.67 H new ATOM 84 N ILE A 7 4.710 -7.406 2.169 1.00 0.24 N ATOM 85 CA ILE A 7 4.282 -6.075 1.799 1.00 0.19 C ATOM 86 C ILE A 7 2.780 -6.049 1.655 1.00 0.17 C ATOM 87 O ILE A 7 2.117 -5.184 2.224 1.00 0.20 O ATOM 88 CB ILE A 7 4.942 -5.618 0.494 1.00 0.18 C ATOM 89 CG1 ILE A 7 6.440 -5.543 0.690 1.00 0.23 C ATOM 90 CG2 ILE A 7 4.398 -4.259 0.065 1.00 0.19 C ATOM 91 CD1 ILE A 7 7.186 -5.318 -0.576 1.00 0.25 C ATOM 0 H ILE A 7 5.290 -7.881 1.477 1.00 0.24 H new ATOM 0 HA ILE A 7 4.588 -5.386 2.586 1.00 0.19 H new ATOM 0 HB ILE A 7 4.714 -6.339 -0.292 1.00 0.18 H new ATOM 0 HG12 ILE A 7 6.669 -4.737 1.387 1.00 0.23 H new ATOM 0 HG13 ILE A 7 6.787 -6.469 1.149 1.00 0.23 H new ATOM 0 HG21 ILE A 7 4.879 -3.951 -0.864 1.00 0.19 H new ATOM 0 HG22 ILE A 7 3.321 -4.330 -0.090 1.00 0.19 H new ATOM 0 HG23 ILE A 7 4.605 -3.523 0.842 1.00 0.19 H new ATOM 0 HD11 ILE A 7 8.255 -5.274 -0.366 1.00 0.25 H new ATOM 0 HD12 ILE A 7 6.985 -6.137 -1.267 1.00 0.25 H new ATOM 0 HD13 ILE A 7 6.866 -4.378 -1.025 1.00 0.25 H new ATOM 103 N VAL A 8 2.257 -7.022 0.930 1.00 0.15 N ATOM 104 CA VAL A 8 0.808 -7.117 0.688 1.00 0.15 C ATOM 105 C VAL A 8 0.031 -7.149 2.005 1.00 0.17 C ATOM 106 O VAL A 8 -0.806 -6.277 2.253 1.00 0.19 O ATOM 107 CB VAL A 8 0.442 -8.346 -0.201 1.00 0.16 C ATOM 108 CG1 VAL A 8 -1.065 -8.574 -0.244 1.00 0.20 C ATOM 109 CG2 VAL A 8 0.935 -8.108 -1.609 1.00 0.18 C ATOM 0 H VAL A 8 2.805 -7.763 0.494 1.00 0.15 H new ATOM 0 HA VAL A 8 0.517 -6.221 0.139 1.00 0.15 H new ATOM 0 HB VAL A 8 0.915 -9.227 0.232 1.00 0.16 H new ATOM 0 HG11 VAL A 8 -1.285 -9.438 -0.872 1.00 0.20 H new ATOM 0 HG12 VAL A 8 -1.434 -8.756 0.765 1.00 0.20 H new ATOM 0 HG13 VAL A 8 -1.555 -7.692 -0.656 1.00 0.20 H new ATOM 0 HG21 VAL A 8 0.681 -8.965 -2.233 1.00 0.18 H new ATOM 0 HG22 VAL A 8 0.463 -7.212 -2.013 1.00 0.18 H new ATOM 0 HG23 VAL A 8 2.017 -7.975 -1.598 1.00 0.18 H new ATOM 119 N ALA A 9 0.335 -8.120 2.854 1.00 0.19 N ATOM 120 CA ALA A 9 -0.352 -8.277 4.133 1.00 0.22 C ATOM 121 C ALA A 9 -0.105 -7.085 5.056 1.00 0.18 C ATOM 122 O ALA A 9 -0.978 -6.711 5.831 1.00 0.20 O ATOM 123 CB ALA A 9 0.070 -9.573 4.805 1.00 0.28 C ATOM 0 H ALA A 9 1.059 -8.818 2.680 1.00 0.19 H new ATOM 0 HA ALA A 9 -1.423 -8.318 3.932 1.00 0.22 H new ATOM 0 HB1 ALA A 9 -0.451 -9.675 5.757 1.00 0.28 H new ATOM 0 HB2 ALA A 9 -0.182 -10.416 4.161 1.00 0.28 H new ATOM 0 HB3 ALA A 9 1.146 -9.559 4.980 1.00 0.28 H new ATOM 129 N GLY A 10 1.056 -6.461 4.917 1.00 0.17 N ATOM 130 CA GLY A 10 1.421 -5.336 5.732 1.00 0.17 C ATOM 131 C GLY A 10 0.612 -4.137 5.372 1.00 0.15 C ATOM 132 O GLY A 10 0.090 -3.463 6.235 1.00 0.18 O ATOM 0 H GLY A 10 1.764 -6.729 4.233 1.00 0.17 H new ATOM 0 HA2 GLY A 10 1.271 -5.579 6.784 1.00 0.17 H new ATOM 0 HA3 GLY A 10 2.481 -5.117 5.604 1.00 0.17 H new ATOM 136 N LEU A 11 0.494 -3.880 4.082 1.00 0.14 N ATOM 137 CA LEU A 11 -0.349 -2.808 3.592 1.00 0.14 C ATOM 138 C LEU A 11 -1.767 -3.102 3.984 1.00 0.13 C ATOM 139 O LEU A 11 -2.449 -2.254 4.542 1.00 0.15 O ATOM 140 CB LEU A 11 -0.267 -2.694 2.066 1.00 0.14 C ATOM 141 CG LEU A 11 1.080 -2.301 1.470 1.00 0.18 C ATOM 142 CD1 LEU A 11 1.010 -2.331 -0.046 1.00 0.17 C ATOM 143 CD2 LEU A 11 1.486 -0.921 1.950 1.00 0.26 C ATOM 0 H LEU A 11 0.976 -4.404 3.351 1.00 0.14 H new ATOM 0 HA LEU A 11 -0.010 -1.867 4.025 1.00 0.14 H new ATOM 0 HB2 LEU A 11 -0.559 -3.654 1.639 1.00 0.14 H new ATOM 0 HB3 LEU A 11 -1.007 -1.962 1.741 1.00 0.14 H new ATOM 0 HG LEU A 11 1.831 -3.019 1.800 1.00 0.18 H new ATOM 0 HD11 LEU A 11 1.978 -2.049 -0.461 1.00 0.17 H new ATOM 0 HD12 LEU A 11 0.752 -3.337 -0.379 1.00 0.17 H new ATOM 0 HD13 LEU A 11 0.250 -1.629 -0.389 1.00 0.17 H new ATOM 0 HD21 LEU A 11 2.450 -0.654 1.516 1.00 0.26 H new ATOM 0 HD22 LEU A 11 0.735 -0.193 1.642 1.00 0.26 H new ATOM 0 HD23 LEU A 11 1.565 -0.923 3.037 1.00 0.26 H new ATOM 155 N ALA A 12 -2.176 -4.341 3.740 1.00 0.12 N ATOM 156 CA ALA A 12 -3.513 -4.800 4.019 1.00 0.13 C ATOM 157 C ALA A 12 -3.912 -4.576 5.444 1.00 0.13 C ATOM 158 O ALA A 12 -4.965 -4.033 5.680 1.00 0.15 O ATOM 159 CB ALA A 12 -3.681 -6.252 3.675 1.00 0.14 C ATOM 0 H ALA A 12 -1.573 -5.058 3.337 1.00 0.12 H new ATOM 0 HA ALA A 12 -4.170 -4.204 3.386 1.00 0.13 H new ATOM 0 HB1 ALA A 12 -4.701 -6.563 3.899 1.00 0.14 H new ATOM 0 HB2 ALA A 12 -3.481 -6.400 2.614 1.00 0.14 H new ATOM 0 HB3 ALA A 12 -2.983 -6.848 4.263 1.00 0.14 H new ATOM 165 N GLU A 13 -3.077 -4.973 6.399 1.00 0.13 N ATOM 166 CA GLU A 13 -3.426 -4.821 7.811 1.00 0.18 C ATOM 167 C GLU A 13 -3.636 -3.365 8.196 1.00 0.18 C ATOM 168 O GLU A 13 -4.451 -3.064 9.066 1.00 0.27 O ATOM 169 CB GLU A 13 -2.456 -5.552 8.753 1.00 0.27 C ATOM 170 CG GLU A 13 -1.010 -5.146 8.616 1.00 0.28 C ATOM 171 CD GLU A 13 -0.113 -5.874 9.567 1.00 0.55 C ATOM 172 OE1 GLU A 13 0.302 -7.008 9.256 1.00 0.76 O ATOM 173 OE2 GLU A 13 0.199 -5.352 10.658 1.00 0.66 O ATOM 0 H GLU A 13 -2.165 -5.397 6.227 1.00 0.13 H new ATOM 0 HA GLU A 13 -4.387 -5.318 7.942 1.00 0.18 H new ATOM 0 HB2 GLU A 13 -2.771 -5.378 9.782 1.00 0.27 H new ATOM 0 HB3 GLU A 13 -2.536 -6.624 8.572 1.00 0.27 H new ATOM 0 HG2 GLU A 13 -0.679 -5.334 7.595 1.00 0.28 H new ATOM 0 HG3 GLU A 13 -0.920 -4.073 8.787 1.00 0.28 H new ATOM 180 N ILE A 14 -2.950 -2.477 7.508 1.00 0.13 N ATOM 181 CA ILE A 14 -3.127 -1.041 7.719 1.00 0.13 C ATOM 182 C ILE A 14 -4.459 -0.595 7.055 1.00 0.13 C ATOM 183 O ILE A 14 -5.268 0.124 7.655 1.00 0.17 O ATOM 184 CB ILE A 14 -1.961 -0.262 7.097 1.00 0.15 C ATOM 185 CG1 ILE A 14 -0.640 -0.815 7.611 1.00 0.19 C ATOM 186 CG2 ILE A 14 -2.075 1.205 7.488 1.00 0.17 C ATOM 187 CD1 ILE A 14 0.545 -0.368 6.804 1.00 0.25 C ATOM 0 H ILE A 14 -2.261 -2.717 6.795 1.00 0.13 H new ATOM 0 HA ILE A 14 -3.153 -0.836 8.789 1.00 0.13 H new ATOM 0 HB ILE A 14 -1.997 -0.362 6.012 1.00 0.15 H new ATOM 0 HG12 ILE A 14 -0.503 -0.505 8.647 1.00 0.19 H new ATOM 0 HG13 ILE A 14 -0.684 -1.904 7.607 1.00 0.19 H new ATOM 0 HG21 ILE A 14 -1.249 1.764 7.049 1.00 0.17 H new ATOM 0 HG22 ILE A 14 -3.020 1.607 7.122 1.00 0.17 H new ATOM 0 HG23 ILE A 14 -2.038 1.296 8.574 1.00 0.17 H new ATOM 0 HD11 ILE A 14 1.454 -0.798 7.224 1.00 0.25 H new ATOM 0 HD12 ILE A 14 0.429 -0.701 5.773 1.00 0.25 H new ATOM 0 HD13 ILE A 14 0.613 0.720 6.829 1.00 0.25 H new ATOM 199 N VAL A 15 -4.661 -1.020 5.800 1.00 0.10 N ATOM 200 CA VAL A 15 -5.899 -0.785 5.048 1.00 0.11 C ATOM 201 C VAL A 15 -7.088 -1.264 5.862 1.00 0.12 C ATOM 202 O VAL A 15 -8.086 -0.595 5.932 1.00 0.17 O ATOM 203 CB VAL A 15 -5.868 -1.531 3.689 1.00 0.12 C ATOM 204 CG1 VAL A 15 -7.136 -1.296 2.881 1.00 0.20 C ATOM 205 CG2 VAL A 15 -4.676 -1.091 2.896 1.00 0.15 C ATOM 0 H VAL A 15 -3.961 -1.542 5.274 1.00 0.10 H new ATOM 0 HA VAL A 15 -5.989 0.284 4.856 1.00 0.11 H new ATOM 0 HB VAL A 15 -5.802 -2.598 3.900 1.00 0.12 H new ATOM 0 HG11 VAL A 15 -7.071 -1.837 1.937 1.00 0.20 H new ATOM 0 HG12 VAL A 15 -7.998 -1.652 3.445 1.00 0.20 H new ATOM 0 HG13 VAL A 15 -7.248 -0.230 2.682 1.00 0.20 H new ATOM 0 HG21 VAL A 15 -4.659 -1.618 1.942 1.00 0.15 H new ATOM 0 HG22 VAL A 15 -4.735 -0.017 2.716 1.00 0.15 H new ATOM 0 HG23 VAL A 15 -3.766 -1.317 3.452 1.00 0.15 H new ATOM 215 N ASN A 16 -6.939 -2.422 6.465 1.00 0.11 N ATOM 216 CA ASN A 16 -7.932 -3.031 7.380 1.00 0.15 C ATOM 217 C ASN A 16 -8.360 -2.087 8.486 1.00 0.19 C ATOM 218 O ASN A 16 -9.520 -2.079 8.881 1.00 0.27 O ATOM 219 CB ASN A 16 -7.352 -4.289 8.024 1.00 0.18 C ATOM 220 CG ASN A 16 -7.631 -5.545 7.274 1.00 0.32 C ATOM 221 OD1 ASN A 16 -6.860 -5.820 6.277 1.00 0.85 O flip ATOM 222 ND2 ASN A 16 -8.592 -6.236 7.560 1.00 0.15 N flip ATOM 0 H ASN A 16 -6.106 -2.998 6.342 1.00 0.11 H new ATOM 0 HA ASN A 16 -8.805 -3.270 6.773 1.00 0.15 H new ATOM 0 HB2 ASN A 16 -6.273 -4.169 8.121 1.00 0.18 H new ATOM 0 HB3 ASN A 16 -7.754 -4.385 9.033 1.00 0.18 H new ATOM 0 HD21 ASN A 16 -9.180 -5.988 8.356 1.00 0.15 H new ATOM 0 HD22 ASN A 16 -8.809 -7.063 7.004 1.00 0.15 H new ATOM 229 N GLU A 17 -7.429 -1.302 8.977 1.00 0.21 N ATOM 230 CA GLU A 17 -7.703 -0.382 10.056 1.00 0.29 C ATOM 231 C GLU A 17 -8.414 0.865 9.559 1.00 0.27 C ATOM 232 O GLU A 17 -9.416 1.287 10.138 1.00 0.39 O ATOM 233 CB GLU A 17 -6.416 0.027 10.750 1.00 0.40 C ATOM 234 CG GLU A 17 -5.639 -1.107 11.375 1.00 0.51 C ATOM 235 CD GLU A 17 -4.367 -0.614 11.992 1.00 1.42 C ATOM 236 OE1 GLU A 17 -3.326 -0.558 11.295 1.00 2.35 O ATOM 237 OE2 GLU A 17 -4.356 -0.316 13.202 1.00 1.56 O ATOM 0 H GLU A 17 -6.466 -1.283 8.642 1.00 0.21 H new ATOM 0 HA GLU A 17 -8.353 -0.900 10.761 1.00 0.29 H new ATOM 0 HB2 GLU A 17 -5.775 0.531 10.026 1.00 0.40 H new ATOM 0 HB3 GLU A 17 -6.655 0.755 11.526 1.00 0.40 H new ATOM 0 HG2 GLU A 17 -6.250 -1.595 12.135 1.00 0.51 H new ATOM 0 HG3 GLU A 17 -5.412 -1.857 10.618 1.00 0.51 H new ATOM 244 N ILE A 18 -7.918 1.455 8.486 1.00 0.21 N ATOM 245 CA ILE A 18 -8.478 2.729 8.053 1.00 0.22 C ATOM 246 C ILE A 18 -9.608 2.538 7.033 1.00 0.23 C ATOM 247 O ILE A 18 -10.705 3.033 7.225 1.00 0.28 O ATOM 248 CB ILE A 18 -7.406 3.609 7.392 1.00 0.21 C ATOM 249 CG1 ILE A 18 -6.101 3.599 8.186 1.00 0.24 C ATOM 250 CG2 ILE A 18 -7.932 5.038 7.321 1.00 0.28 C ATOM 251 CD1 ILE A 18 -4.982 4.321 7.484 1.00 0.27 C ATOM 0 H ILE A 18 -7.156 1.091 7.914 1.00 0.21 H new ATOM 0 HA ILE A 18 -8.867 3.208 8.951 1.00 0.22 H new ATOM 0 HB ILE A 18 -7.198 3.215 6.397 1.00 0.21 H new ATOM 0 HG12 ILE A 18 -6.270 4.060 9.159 1.00 0.24 H new ATOM 0 HG13 ILE A 18 -5.802 2.567 8.370 1.00 0.24 H new ATOM 0 HG21 ILE A 18 -7.184 5.678 6.854 1.00 0.28 H new ATOM 0 HG22 ILE A 18 -8.848 5.060 6.730 1.00 0.28 H new ATOM 0 HG23 ILE A 18 -8.141 5.399 8.328 1.00 0.28 H new ATOM 0 HD11 ILE A 18 -4.082 4.280 8.097 1.00 0.27 H new ATOM 0 HD12 ILE A 18 -4.789 3.845 6.523 1.00 0.27 H new ATOM 0 HD13 ILE A 18 -5.264 5.361 7.324 1.00 0.27 H new ATOM 263 N ALA A 19 -9.333 1.833 5.950 1.00 0.21 N ATOM 264 CA ALA A 19 -10.362 1.602 4.931 1.00 0.26 C ATOM 265 C ALA A 19 -11.315 0.482 5.338 1.00 0.26 C ATOM 266 O ALA A 19 -12.526 0.617 5.232 1.00 0.44 O ATOM 267 CB ALA A 19 -9.730 1.283 3.594 1.00 0.28 C ATOM 0 H ALA A 19 -8.425 1.414 5.748 1.00 0.21 H new ATOM 0 HA ALA A 19 -10.940 2.522 4.840 1.00 0.26 H new ATOM 0 HB1 ALA A 19 -10.511 1.115 2.853 1.00 0.28 H new ATOM 0 HB2 ALA A 19 -9.104 2.118 3.279 1.00 0.28 H new ATOM 0 HB3 ALA A 19 -9.118 0.386 3.686 1.00 0.28 H new ATOM 273 N GLY A 20 -10.762 -0.604 5.805 1.00 0.18 N ATOM 274 CA GLY A 20 -11.566 -1.731 6.184 1.00 0.22 C ATOM 275 C GLY A 20 -11.528 -2.841 5.157 1.00 0.18 C ATOM 276 O GLY A 20 -12.405 -3.702 5.142 1.00 0.27 O ATOM 0 H GLY A 20 -9.758 -0.731 5.932 1.00 0.18 H new ATOM 0 HA2 GLY A 20 -11.218 -2.115 7.143 1.00 0.22 H new ATOM 0 HA3 GLY A 20 -12.597 -1.407 6.326 1.00 0.22 H new ATOM 280 N ILE A 21 -10.536 -2.817 4.269 1.00 0.14 N ATOM 281 CA ILE A 21 -10.376 -3.897 3.318 1.00 0.15 C ATOM 282 C ILE A 21 -9.657 -5.010 4.003 1.00 0.16 C ATOM 283 O ILE A 21 -8.532 -4.807 4.417 1.00 0.17 O ATOM 284 CB ILE A 21 -9.551 -3.477 2.093 1.00 0.17 C ATOM 285 CG1 ILE A 21 -10.258 -2.347 1.393 1.00 0.21 C ATOM 286 CG2 ILE A 21 -9.368 -4.663 1.149 1.00 0.22 C ATOM 287 CD1 ILE A 21 -11.675 -2.702 1.064 1.00 0.25 C ATOM 0 H ILE A 21 -9.845 -2.071 4.194 1.00 0.14 H new ATOM 0 HA ILE A 21 -11.366 -4.195 2.971 1.00 0.15 H new ATOM 0 HB ILE A 21 -8.563 -3.143 2.411 1.00 0.17 H new ATOM 0 HG12 ILE A 21 -10.242 -1.460 2.026 1.00 0.21 H new ATOM 0 HG13 ILE A 21 -9.724 -2.095 0.477 1.00 0.21 H new ATOM 0 HG21 ILE A 21 -8.781 -4.353 0.284 1.00 0.22 H new ATOM 0 HG22 ILE A 21 -8.848 -5.466 1.671 1.00 0.22 H new ATOM 0 HG23 ILE A 21 -10.344 -5.018 0.817 1.00 0.22 H new ATOM 0 HD11 ILE A 21 -12.153 -1.862 0.560 1.00 0.25 H new ATOM 0 HD12 ILE A 21 -11.689 -3.574 0.410 1.00 0.25 H new ATOM 0 HD13 ILE A 21 -12.216 -2.929 1.983 1.00 0.25 H new ATOM 299 N PRO A 22 -10.288 -6.184 4.134 1.00 0.21 N ATOM 300 CA PRO A 22 -9.733 -7.320 4.872 1.00 0.24 C ATOM 301 C PRO A 22 -8.389 -7.802 4.339 1.00 0.21 C ATOM 302 O PRO A 22 -8.054 -7.615 3.150 1.00 0.21 O ATOM 303 CB PRO A 22 -10.804 -8.395 4.754 1.00 0.33 C ATOM 304 CG PRO A 22 -12.041 -7.662 4.401 1.00 0.33 C ATOM 305 CD PRO A 22 -11.602 -6.507 3.567 1.00 0.25 C ATOM 0 HA PRO A 22 -9.510 -7.047 5.904 1.00 0.24 H new ATOM 0 HB2 PRO A 22 -10.546 -9.127 3.989 1.00 0.33 H new ATOM 0 HB3 PRO A 22 -10.921 -8.940 5.690 1.00 0.33 H new ATOM 0 HG2 PRO A 22 -12.732 -8.302 3.851 1.00 0.33 H new ATOM 0 HG3 PRO A 22 -12.564 -7.323 5.295 1.00 0.33 H new ATOM 0 HD2 PRO A 22 -11.534 -6.772 2.512 1.00 0.25 H new ATOM 0 HD3 PRO A 22 -12.293 -5.667 3.641 1.00 0.25 H new ATOM 313 N VAL A 23 -7.642 -8.459 5.227 1.00 0.24 N ATOM 314 CA VAL A 23 -6.260 -8.837 4.975 1.00 0.29 C ATOM 315 C VAL A 23 -6.076 -9.699 3.730 1.00 0.35 C ATOM 316 O VAL A 23 -5.075 -9.563 3.028 1.00 0.51 O ATOM 317 CB VAL A 23 -5.557 -9.520 6.199 1.00 0.37 C ATOM 318 CG1 VAL A 23 -5.445 -8.567 7.375 1.00 0.84 C ATOM 319 CG2 VAL A 23 -6.278 -10.796 6.622 1.00 0.90 C ATOM 0 H VAL A 23 -7.985 -8.743 6.145 1.00 0.24 H new ATOM 0 HA VAL A 23 -5.768 -7.881 4.797 1.00 0.29 H new ATOM 0 HB VAL A 23 -4.551 -9.789 5.877 1.00 0.37 H new ATOM 0 HG11 VAL A 23 -4.953 -9.072 8.207 1.00 0.84 H new ATOM 0 HG12 VAL A 23 -4.860 -7.695 7.082 1.00 0.84 H new ATOM 0 HG13 VAL A 23 -6.441 -8.249 7.682 1.00 0.84 H new ATOM 0 HG21 VAL A 23 -5.762 -11.241 7.473 1.00 0.90 H new ATOM 0 HG22 VAL A 23 -7.304 -10.558 6.904 1.00 0.90 H new ATOM 0 HG23 VAL A 23 -6.285 -11.502 5.792 1.00 0.90 H new ATOM 329 N GLU A 24 -7.036 -10.549 3.424 1.00 0.37 N ATOM 330 CA GLU A 24 -6.866 -11.422 2.291 1.00 0.54 C ATOM 331 C GLU A 24 -7.592 -10.930 1.053 1.00 0.40 C ATOM 332 O GLU A 24 -7.507 -11.565 0.007 1.00 0.46 O ATOM 333 CB GLU A 24 -7.235 -12.875 2.604 1.00 0.87 C ATOM 334 CG GLU A 24 -8.705 -13.133 2.859 1.00 1.32 C ATOM 335 CD GLU A 24 -8.967 -14.578 3.141 1.00 2.07 C ATOM 336 OE1 GLU A 24 -8.878 -15.397 2.202 1.00 2.99 O ATOM 337 OE2 GLU A 24 -9.213 -14.935 4.310 1.00 2.34 O ATOM 0 H GLU A 24 -7.916 -10.650 3.930 1.00 0.37 H new ATOM 0 HA GLU A 24 -5.799 -11.399 2.068 1.00 0.54 H new ATOM 0 HB2 GLU A 24 -6.913 -13.501 1.772 1.00 0.87 H new ATOM 0 HB3 GLU A 24 -6.670 -13.194 3.480 1.00 0.87 H new ATOM 0 HG2 GLU A 24 -9.040 -12.530 3.703 1.00 1.32 H new ATOM 0 HG3 GLU A 24 -9.286 -12.819 1.992 1.00 1.32 H new ATOM 344 N ASP A 25 -8.294 -9.798 1.132 1.00 0.30 N ATOM 345 CA ASP A 25 -8.965 -9.323 -0.064 1.00 0.25 C ATOM 346 C ASP A 25 -7.974 -8.505 -0.863 1.00 0.20 C ATOM 347 O ASP A 25 -8.011 -8.474 -2.107 1.00 0.20 O ATOM 348 CB ASP A 25 -10.242 -8.536 0.246 1.00 0.31 C ATOM 349 CG ASP A 25 -11.126 -8.388 -0.987 1.00 0.42 C ATOM 350 OD1 ASP A 25 -11.623 -9.393 -1.523 1.00 0.71 O ATOM 351 OD2 ASP A 25 -11.334 -7.241 -1.437 1.00 0.53 O ATOM 0 H ASP A 25 -8.407 -9.224 1.967 1.00 0.30 H new ATOM 0 HA ASP A 25 -9.299 -10.179 -0.651 1.00 0.25 H new ATOM 0 HB2 ASP A 25 -10.799 -9.042 1.035 1.00 0.31 H new ATOM 0 HB3 ASP A 25 -9.978 -7.549 0.625 1.00 0.31 H new ATOM 356 N VAL A 26 -7.072 -7.841 -0.125 1.00 0.18 N ATOM 357 CA VAL A 26 -5.929 -7.152 -0.671 1.00 0.16 C ATOM 358 C VAL A 26 -5.004 -8.162 -1.338 1.00 0.16 C ATOM 359 O VAL A 26 -4.288 -8.911 -0.673 1.00 0.19 O ATOM 360 CB VAL A 26 -5.156 -6.412 0.465 1.00 0.15 C ATOM 361 CG1 VAL A 26 -3.831 -5.832 -0.025 1.00 0.16 C ATOM 362 CG2 VAL A 26 -6.011 -5.307 1.046 1.00 0.18 C ATOM 0 H VAL A 26 -7.133 -7.776 0.891 1.00 0.18 H new ATOM 0 HA VAL A 26 -6.269 -6.421 -1.404 1.00 0.16 H new ATOM 0 HB VAL A 26 -4.933 -7.149 1.236 1.00 0.15 H new ATOM 0 HG11 VAL A 26 -3.328 -5.326 0.799 1.00 0.16 H new ATOM 0 HG12 VAL A 26 -3.197 -6.637 -0.398 1.00 0.16 H new ATOM 0 HG13 VAL A 26 -4.021 -5.118 -0.827 1.00 0.16 H new ATOM 0 HG21 VAL A 26 -5.460 -4.799 1.837 1.00 0.18 H new ATOM 0 HG22 VAL A 26 -6.263 -4.592 0.263 1.00 0.18 H new ATOM 0 HG23 VAL A 26 -6.926 -5.733 1.457 1.00 0.18 H new ATOM 372 N LYS A 27 -5.140 -8.268 -2.616 1.00 0.21 N ATOM 373 CA LYS A 27 -4.283 -9.086 -3.432 1.00 0.25 C ATOM 374 C LYS A 27 -3.594 -8.156 -4.394 1.00 0.44 C ATOM 375 O LYS A 27 -4.081 -7.059 -4.602 1.00 1.20 O ATOM 376 CB LYS A 27 -5.082 -10.166 -4.143 1.00 0.26 C ATOM 377 CG LYS A 27 -5.792 -11.081 -3.181 1.00 0.36 C ATOM 378 CD LYS A 27 -6.397 -12.278 -3.860 1.00 1.43 C ATOM 379 CE LYS A 27 -7.132 -13.134 -2.849 1.00 1.66 C ATOM 380 NZ LYS A 27 -6.273 -13.522 -1.702 1.00 2.03 N ATOM 0 H LYS A 27 -5.865 -7.780 -3.143 1.00 0.21 H new ATOM 0 HA LYS A 27 -3.544 -9.616 -2.831 1.00 0.25 H new ATOM 0 HB2 LYS A 27 -5.813 -9.699 -4.803 1.00 0.26 H new ATOM 0 HB3 LYS A 27 -4.414 -10.753 -4.773 1.00 0.26 H new ATOM 0 HG2 LYS A 27 -5.089 -11.417 -2.419 1.00 0.36 H new ATOM 0 HG3 LYS A 27 -6.576 -10.524 -2.668 1.00 0.36 H new ATOM 0 HD2 LYS A 27 -7.084 -11.954 -4.642 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -5.616 -12.864 -4.345 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -8.001 -12.589 -2.480 1.00 1.66 H new ATOM 0 HE3 LYS A 27 -7.504 -14.033 -3.341 1.00 1.66 H new ATOM 0 HZ1 LYS A 27 -6.492 -14.499 -1.419 1.00 2.03 H new ATOM 0 HZ2 LYS A 27 -5.273 -13.458 -1.980 1.00 2.03 H new ATOM 0 HZ3 LYS A 27 -6.452 -12.882 -0.902 1.00 2.03 H new ATOM 394 N LEU A 28 -2.518 -8.570 -5.004 1.00 0.34 N ATOM 395 CA LEU A 28 -1.671 -7.627 -5.724 1.00 0.34 C ATOM 396 C LEU A 28 -2.341 -6.928 -6.915 1.00 0.32 C ATOM 397 O LEU A 28 -2.104 -5.748 -7.165 1.00 0.46 O ATOM 398 CB LEU A 28 -0.335 -8.222 -6.143 1.00 0.56 C ATOM 399 CG LEU A 28 -0.234 -8.833 -7.531 1.00 0.58 C ATOM 400 CD1 LEU A 28 1.207 -8.823 -7.934 1.00 1.20 C ATOM 401 CD2 LEU A 28 -0.779 -10.252 -7.560 1.00 1.12 C ATOM 0 H LEU A 28 -2.200 -9.539 -5.024 1.00 0.34 H new ATOM 0 HA LEU A 28 -1.485 -6.851 -4.981 1.00 0.34 H new ATOM 0 HB2 LEU A 28 0.419 -7.439 -6.067 1.00 0.56 H new ATOM 0 HB3 LEU A 28 -0.069 -8.992 -5.418 1.00 0.56 H new ATOM 0 HG LEU A 28 -0.834 -8.248 -8.228 1.00 0.58 H new ATOM 0 HD11 LEU A 28 1.310 -9.257 -8.929 1.00 1.20 H new ATOM 0 HD12 LEU A 28 1.574 -7.797 -7.946 1.00 1.20 H new ATOM 0 HD13 LEU A 28 1.788 -9.408 -7.221 1.00 1.20 H new ATOM 0 HD21 LEU A 28 -0.690 -10.655 -8.569 1.00 1.12 H new ATOM 0 HD22 LEU A 28 -0.211 -10.874 -6.869 1.00 1.12 H new ATOM 0 HD23 LEU A 28 -1.828 -10.245 -7.263 1.00 1.12 H new ATOM 413 N ASP A 29 -3.215 -7.588 -7.591 1.00 0.34 N ATOM 414 CA ASP A 29 -3.769 -7.006 -8.785 1.00 0.46 C ATOM 415 C ASP A 29 -5.112 -6.372 -8.455 1.00 0.34 C ATOM 416 O ASP A 29 -5.932 -6.042 -9.314 1.00 0.56 O ATOM 417 CB ASP A 29 -3.832 -8.056 -9.900 1.00 0.79 C ATOM 418 CG ASP A 29 -4.323 -7.512 -11.224 1.00 1.41 C ATOM 419 OD1 ASP A 29 -3.672 -6.591 -11.775 1.00 1.85 O ATOM 420 OD2 ASP A 29 -5.385 -7.963 -11.722 1.00 2.12 O ATOM 0 H ASP A 29 -3.564 -8.516 -7.352 1.00 0.34 H new ATOM 0 HA ASP A 29 -3.130 -6.208 -9.163 1.00 0.46 H new ATOM 0 HB2 ASP A 29 -2.839 -8.484 -10.039 1.00 0.79 H new ATOM 0 HB3 ASP A 29 -4.488 -8.868 -9.585 1.00 0.79 H new ATOM 425 N LYS A 30 -5.318 -6.152 -7.179 1.00 0.26 N ATOM 426 CA LYS A 30 -6.478 -5.500 -6.745 1.00 0.21 C ATOM 427 C LYS A 30 -6.129 -4.053 -6.633 1.00 0.22 C ATOM 428 O LYS A 30 -5.254 -3.670 -5.851 1.00 0.32 O ATOM 429 CB LYS A 30 -6.952 -5.979 -5.381 1.00 0.23 C ATOM 430 CG LYS A 30 -7.146 -7.480 -5.195 1.00 0.43 C ATOM 431 CD LYS A 30 -8.071 -8.097 -6.210 1.00 0.61 C ATOM 432 CE LYS A 30 -8.840 -9.252 -5.604 1.00 0.66 C ATOM 433 NZ LYS A 30 -9.679 -8.783 -4.474 1.00 1.38 N ATOM 0 H LYS A 30 -4.677 -6.427 -6.435 1.00 0.26 H new ATOM 0 HA LYS A 30 -7.282 -5.702 -7.453 1.00 0.21 H new ATOM 0 HB2 LYS A 30 -6.234 -5.637 -4.635 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -7.899 -5.487 -5.161 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.176 -7.973 -5.252 1.00 0.43 H new ATOM 0 HG3 LYS A 30 -7.540 -7.666 -4.196 1.00 0.43 H new ATOM 0 HD2 LYS A 30 -8.768 -7.344 -6.579 1.00 0.61 H new ATOM 0 HD3 LYS A 30 -7.496 -8.447 -7.067 1.00 0.61 H new ATOM 0 HE2 LYS A 30 -9.469 -9.716 -6.364 1.00 0.66 H new ATOM 0 HE3 LYS A 30 -8.145 -10.016 -5.256 1.00 0.66 H new ATOM 0 HZ1 LYS A 30 -10.491 -9.422 -4.356 1.00 1.38 H new ATOM 0 HZ2 LYS A 30 -9.114 -8.777 -3.601 1.00 1.38 H new ATOM 0 HZ3 LYS A 30 -10.021 -7.821 -4.672 1.00 1.38 H new ATOM 447 N SER A 31 -6.707 -3.286 -7.449 1.00 0.20 N ATOM 448 CA SER A 31 -6.558 -1.876 -7.379 1.00 0.21 C ATOM 449 C SER A 31 -7.303 -1.420 -6.129 1.00 0.19 C ATOM 450 O SER A 31 -8.506 -1.544 -6.084 1.00 0.21 O ATOM 451 CB SER A 31 -7.198 -1.254 -8.618 1.00 0.26 C ATOM 452 OG SER A 31 -6.882 -2.010 -9.793 1.00 1.23 O ATOM 0 H SER A 31 -7.312 -3.609 -8.204 1.00 0.20 H new ATOM 0 HA SER A 31 -5.510 -1.579 -7.337 1.00 0.21 H new ATOM 0 HB2 SER A 31 -8.280 -1.210 -8.490 1.00 0.26 H new ATOM 0 HB3 SER A 31 -6.849 -0.228 -8.736 1.00 0.26 H new ATOM 0 HG SER A 31 -7.304 -1.594 -10.573 1.00 1.23 H new ATOM 458 N PHE A 32 -6.575 -1.040 -5.086 1.00 0.21 N ATOM 459 CA PHE A 32 -7.168 -0.526 -3.843 1.00 0.20 C ATOM 460 C PHE A 32 -8.374 0.388 -4.116 1.00 0.23 C ATOM 461 O PHE A 32 -9.504 0.075 -3.712 1.00 0.28 O ATOM 462 CB PHE A 32 -6.133 0.240 -3.027 1.00 0.21 C ATOM 463 CG PHE A 32 -5.160 -0.595 -2.240 1.00 0.18 C ATOM 464 CD1 PHE A 32 -5.553 -1.174 -1.045 1.00 0.22 C ATOM 465 CD2 PHE A 32 -3.854 -0.780 -2.666 1.00 0.17 C ATOM 466 CE1 PHE A 32 -4.675 -1.924 -0.291 1.00 0.22 C ATOM 467 CE2 PHE A 32 -2.973 -1.523 -1.918 1.00 0.18 C ATOM 468 CZ PHE A 32 -3.379 -2.098 -0.727 1.00 0.18 C ATOM 0 H PHE A 32 -5.556 -1.077 -5.071 1.00 0.21 H new ATOM 0 HA PHE A 32 -7.513 -1.392 -3.278 1.00 0.20 H new ATOM 0 HB2 PHE A 32 -5.567 0.879 -3.704 1.00 0.21 H new ATOM 0 HB3 PHE A 32 -6.660 0.897 -2.335 1.00 0.21 H new ATOM 0 HD1 PHE A 32 -6.566 -1.036 -0.697 1.00 0.22 H new ATOM 0 HD2 PHE A 32 -3.526 -0.336 -3.594 1.00 0.17 H new ATOM 0 HE1 PHE A 32 -5.001 -2.372 0.636 1.00 0.22 H new ATOM 0 HE2 PHE A 32 -1.958 -1.659 -2.262 1.00 0.18 H new ATOM 0 HZ PHE A 32 -2.683 -2.681 -0.141 1.00 0.18 H new ATOM 478 N THR A 33 -8.120 1.486 -4.810 1.00 0.25 N ATOM 479 CA THR A 33 -9.125 2.462 -5.226 1.00 0.37 C ATOM 480 C THR A 33 -10.004 1.992 -6.425 1.00 0.37 C ATOM 481 O THR A 33 -10.301 2.793 -7.326 1.00 0.59 O ATOM 482 CB THR A 33 -8.392 3.755 -5.628 1.00 0.56 C ATOM 483 OG1 THR A 33 -7.182 3.414 -6.349 1.00 1.39 O ATOM 484 CG2 THR A 33 -8.038 4.591 -4.424 1.00 0.88 C ATOM 0 H THR A 33 -7.178 1.734 -5.111 1.00 0.25 H new ATOM 0 HA THR A 33 -9.802 2.608 -4.385 1.00 0.37 H new ATOM 0 HB THR A 33 -9.060 4.341 -6.260 1.00 0.56 H new ATOM 0 HG1 THR A 33 -7.416 2.961 -7.186 1.00 1.39 H new ATOM 0 HG21 THR A 33 -7.522 5.495 -4.748 1.00 0.88 H new ATOM 0 HG22 THR A 33 -8.948 4.864 -3.890 1.00 0.88 H new ATOM 0 HG23 THR A 33 -7.387 4.019 -3.762 1.00 0.88 H new ATOM 492 N ASP A 34 -10.488 0.753 -6.397 1.00 0.27 N ATOM 493 CA ASP A 34 -11.274 0.202 -7.529 1.00 0.29 C ATOM 494 C ASP A 34 -11.841 -1.173 -7.197 1.00 0.30 C ATOM 495 O ASP A 34 -13.046 -1.407 -7.274 1.00 0.46 O ATOM 496 CB ASP A 34 -10.377 0.091 -8.788 1.00 0.34 C ATOM 497 CG ASP A 34 -11.052 -0.544 -9.994 1.00 0.44 C ATOM 498 OD1 ASP A 34 -11.112 -1.787 -10.076 1.00 0.54 O ATOM 499 OD2 ASP A 34 -11.459 0.185 -10.920 1.00 0.59 O ATOM 0 H ASP A 34 -10.359 0.107 -5.618 1.00 0.27 H new ATOM 0 HA ASP A 34 -12.105 0.882 -7.719 1.00 0.29 H new ATOM 0 HB2 ASP A 34 -10.035 1.089 -9.063 1.00 0.34 H new ATOM 0 HB3 ASP A 34 -9.491 -0.491 -8.536 1.00 0.34 H new ATOM 504 N ASP A 35 -10.960 -2.060 -6.825 1.00 0.22 N ATOM 505 CA ASP A 35 -11.283 -3.454 -6.564 1.00 0.25 C ATOM 506 C ASP A 35 -11.797 -3.634 -5.187 1.00 0.28 C ATOM 507 O ASP A 35 -12.936 -4.030 -4.974 1.00 0.47 O ATOM 508 CB ASP A 35 -10.031 -4.301 -6.687 1.00 0.29 C ATOM 509 CG ASP A 35 -10.344 -5.787 -6.669 1.00 0.88 C ATOM 510 OD1 ASP A 35 -10.589 -6.329 -5.577 1.00 1.28 O ATOM 511 OD2 ASP A 35 -10.389 -6.435 -7.739 1.00 1.31 O ATOM 0 H ASP A 35 -9.974 -1.839 -6.689 1.00 0.22 H new ATOM 0 HA ASP A 35 -12.040 -3.755 -7.288 1.00 0.25 H new ATOM 0 HB2 ASP A 35 -9.514 -4.051 -7.613 1.00 0.29 H new ATOM 0 HB3 ASP A 35 -9.351 -4.064 -5.869 1.00 0.29 H new ATOM 516 N LEU A 36 -10.933 -3.326 -4.263 1.00 0.19 N ATOM 517 CA LEU A 36 -11.147 -3.542 -2.871 1.00 0.18 C ATOM 518 C LEU A 36 -12.280 -2.699 -2.360 1.00 0.22 C ATOM 519 O LEU A 36 -13.414 -3.196 -2.219 1.00 0.41 O ATOM 520 CB LEU A 36 -9.848 -3.234 -2.141 1.00 0.16 C ATOM 521 CG LEU A 36 -8.651 -4.060 -2.594 1.00 0.17 C ATOM 522 CD1 LEU A 36 -7.437 -3.719 -1.808 1.00 0.21 C ATOM 523 CD2 LEU A 36 -8.949 -5.523 -2.491 1.00 0.21 C ATOM 0 H LEU A 36 -10.029 -2.902 -4.472 1.00 0.19 H new ATOM 0 HA LEU A 36 -11.430 -4.580 -2.693 1.00 0.18 H new ATOM 0 HB2 LEU A 36 -9.614 -2.178 -2.274 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -10.000 -3.395 -1.074 1.00 0.16 H new ATOM 0 HG LEU A 36 -8.455 -3.820 -3.639 1.00 0.17 H new ATOM 0 HD11 LEU A 36 -6.598 -4.324 -2.153 1.00 0.21 H new ATOM 0 HD12 LEU A 36 -7.202 -2.663 -1.941 1.00 0.21 H new ATOM 0 HD13 LEU A 36 -7.619 -3.920 -0.752 1.00 0.21 H new ATOM 0 HD21 LEU A 36 -8.081 -6.095 -2.819 1.00 0.21 H new ATOM 0 HD22 LEU A 36 -9.180 -5.775 -1.456 1.00 0.21 H new ATOM 0 HD23 LEU A 36 -9.804 -5.766 -3.123 1.00 0.21 H new ATOM 535 N ASP A 37 -11.948 -1.440 -2.133 1.00 0.21 N ATOM 536 CA ASP A 37 -12.828 -0.334 -1.637 1.00 0.31 C ATOM 537 C ASP A 37 -12.015 0.415 -0.617 1.00 0.32 C ATOM 538 O ASP A 37 -12.286 0.359 0.592 1.00 0.65 O ATOM 539 CB ASP A 37 -14.124 -0.790 -0.917 1.00 0.49 C ATOM 540 CG ASP A 37 -15.178 0.310 -0.780 1.00 0.82 C ATOM 541 OD1 ASP A 37 -14.850 1.467 -0.445 1.00 1.05 O ATOM 542 OD2 ASP A 37 -16.369 0.025 -1.041 1.00 1.24 O ATOM 0 H ASP A 37 -10.995 -1.115 -2.294 1.00 0.21 H new ATOM 0 HA ASP A 37 -13.142 0.240 -2.509 1.00 0.31 H new ATOM 0 HB2 ASP A 37 -14.556 -1.627 -1.465 1.00 0.49 H new ATOM 0 HB3 ASP A 37 -13.866 -1.158 0.076 1.00 0.49 H new ATOM 547 N VAL A 38 -10.971 1.035 -1.046 1.00 0.30 N ATOM 548 CA VAL A 38 -10.158 1.709 -0.109 1.00 0.32 C ATOM 549 C VAL A 38 -10.699 3.119 0.066 1.00 0.38 C ATOM 550 O VAL A 38 -11.570 3.548 -0.682 1.00 0.52 O ATOM 551 CB VAL A 38 -8.652 1.681 -0.492 1.00 0.37 C ATOM 552 CG1 VAL A 38 -8.311 2.691 -1.560 1.00 0.65 C ATOM 553 CG2 VAL A 38 -7.745 1.804 0.716 1.00 0.79 C ATOM 0 H VAL A 38 -10.669 1.087 -2.019 1.00 0.30 H new ATOM 0 HA VAL A 38 -10.203 1.189 0.848 1.00 0.32 H new ATOM 0 HB VAL A 38 -8.467 0.697 -0.922 1.00 0.37 H new ATOM 0 HG11 VAL A 38 -7.248 2.631 -1.791 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -8.890 2.480 -2.459 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -8.548 3.693 -1.202 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -6.704 1.779 0.394 1.00 0.79 H new ATOM 0 HG22 VAL A 38 -7.944 2.746 1.226 1.00 0.79 H new ATOM 0 HG23 VAL A 38 -7.933 0.975 1.398 1.00 0.79 H new ATOM 563 N ASP A 39 -10.187 3.831 1.001 1.00 0.47 N ATOM 564 CA ASP A 39 -10.680 5.135 1.293 1.00 0.61 C ATOM 565 C ASP A 39 -9.830 6.167 0.582 1.00 0.60 C ATOM 566 O ASP A 39 -10.207 7.328 0.468 1.00 1.08 O ATOM 567 CB ASP A 39 -10.669 5.313 2.814 1.00 0.82 C ATOM 568 CG ASP A 39 -11.019 6.690 3.284 1.00 1.49 C ATOM 569 OD1 ASP A 39 -12.208 7.064 3.246 1.00 1.92 O ATOM 570 OD2 ASP A 39 -10.105 7.401 3.721 1.00 2.28 O ATOM 0 H ASP A 39 -9.411 3.529 1.590 1.00 0.47 H new ATOM 0 HA ASP A 39 -11.702 5.267 0.937 1.00 0.61 H new ATOM 0 HB2 ASP A 39 -11.370 4.604 3.254 1.00 0.82 H new ATOM 0 HB3 ASP A 39 -9.678 5.056 3.189 1.00 0.82 H new ATOM 575 N SER A 40 -8.661 5.705 0.075 1.00 0.38 N ATOM 576 CA SER A 40 -7.645 6.515 -0.618 1.00 0.37 C ATOM 577 C SER A 40 -6.985 7.561 0.346 1.00 0.32 C ATOM 578 O SER A 40 -5.794 7.802 0.305 1.00 0.37 O ATOM 579 CB SER A 40 -8.237 7.153 -1.880 1.00 0.56 C ATOM 580 OG SER A 40 -7.199 7.349 -2.890 1.00 0.75 O ATOM 0 H SER A 40 -8.396 4.722 0.143 1.00 0.38 H new ATOM 0 HA SER A 40 -6.838 5.858 -0.941 1.00 0.37 H new ATOM 0 HB2 SER A 40 -9.026 6.517 -2.280 1.00 0.56 H new ATOM 0 HB3 SER A 40 -8.695 8.110 -1.630 1.00 0.56 H new ATOM 585 N LEU A 41 -7.751 8.070 1.282 1.00 0.31 N ATOM 586 CA LEU A 41 -7.264 9.020 2.259 1.00 0.32 C ATOM 587 C LEU A 41 -6.625 8.203 3.341 1.00 0.26 C ATOM 588 O LEU A 41 -5.750 8.655 4.081 1.00 0.36 O ATOM 589 CB LEU A 41 -8.423 9.837 2.834 1.00 0.39 C ATOM 590 CG LEU A 41 -9.376 10.455 1.809 1.00 0.49 C ATOM 591 CD1 LEU A 41 -10.497 11.210 2.509 1.00 0.86 C ATOM 592 CD2 LEU A 41 -8.632 11.375 0.849 1.00 0.77 C ATOM 0 H LEU A 41 -8.738 7.836 1.389 1.00 0.31 H new ATOM 0 HA LEU A 41 -6.560 9.724 1.814 1.00 0.32 H new ATOM 0 HB2 LEU A 41 -9.001 9.194 3.498 1.00 0.39 H new ATOM 0 HB3 LEU A 41 -8.009 10.638 3.446 1.00 0.39 H new ATOM 0 HG LEU A 41 -9.813 9.644 1.226 1.00 0.49 H new ATOM 0 HD11 LEU A 41 -11.165 11.643 1.764 1.00 0.86 H new ATOM 0 HD12 LEU A 41 -11.057 10.523 3.143 1.00 0.86 H new ATOM 0 HD13 LEU A 41 -10.073 12.006 3.122 1.00 0.86 H new ATOM 0 HD21 LEU A 41 -9.336 11.799 0.133 1.00 0.77 H new ATOM 0 HD22 LEU A 41 -8.157 12.179 1.411 1.00 0.77 H new ATOM 0 HD23 LEU A 41 -7.871 10.806 0.316 1.00 0.77 H new ATOM 604 N SER A 42 -7.051 6.948 3.377 1.00 0.16 N ATOM 605 CA SER A 42 -6.518 5.960 4.216 1.00 0.19 C ATOM 606 C SER A 42 -5.104 5.726 3.816 1.00 0.15 C ATOM 607 O SER A 42 -4.251 5.547 4.648 1.00 0.15 O ATOM 608 CB SER A 42 -7.320 4.668 4.016 1.00 0.30 C ATOM 609 OG SER A 42 -7.411 4.337 2.626 1.00 0.71 O ATOM 0 H SER A 42 -7.810 6.607 2.786 1.00 0.16 H new ATOM 0 HA SER A 42 -6.567 6.268 5.260 1.00 0.19 H new ATOM 0 HB2 SER A 42 -6.844 3.851 4.559 1.00 0.30 H new ATOM 0 HB3 SER A 42 -8.320 4.787 4.432 1.00 0.30 H new ATOM 0 HG SER A 42 -6.636 3.796 2.367 1.00 0.71 H new ATOM 615 N MET A 43 -4.854 5.828 2.508 1.00 0.18 N ATOM 616 CA MET A 43 -3.586 5.478 1.950 1.00 0.21 C ATOM 617 C MET A 43 -2.541 6.405 2.455 1.00 0.18 C ATOM 618 O MET A 43 -1.448 6.004 2.658 1.00 0.21 O ATOM 619 CB MET A 43 -3.612 5.528 0.449 1.00 0.28 C ATOM 620 CG MET A 43 -2.654 4.557 -0.172 1.00 0.39 C ATOM 621 SD MET A 43 -3.193 2.875 0.131 1.00 0.42 S ATOM 622 CE MET A 43 -4.753 2.936 -0.739 1.00 0.34 C ATOM 0 H MET A 43 -5.536 6.157 1.824 1.00 0.18 H new ATOM 0 HA MET A 43 -3.358 4.456 2.254 1.00 0.21 H new ATOM 0 HB2 MET A 43 -4.621 5.313 0.099 1.00 0.28 H new ATOM 0 HB3 MET A 43 -3.368 6.537 0.118 1.00 0.28 H new ATOM 0 HG2 MET A 43 -2.587 4.737 -1.245 1.00 0.39 H new ATOM 0 HG3 MET A 43 -1.656 4.706 0.240 1.00 0.39 H new ATOM 0 HE1 MET A 43 -5.043 1.929 -1.038 1.00 0.34 H new ATOM 0 HE2 MET A 43 -5.518 3.355 -0.085 1.00 0.34 H new ATOM 0 HE3 MET A 43 -4.651 3.562 -1.625 1.00 0.34 H new ATOM 632 N VAL A 44 -2.930 7.637 2.715 1.00 0.19 N ATOM 633 CA VAL A 44 -2.035 8.650 3.245 1.00 0.22 C ATOM 634 C VAL A 44 -1.416 8.156 4.570 1.00 0.20 C ATOM 635 O VAL A 44 -0.205 8.219 4.778 1.00 0.35 O ATOM 636 CB VAL A 44 -2.802 9.980 3.473 1.00 0.34 C ATOM 637 CG1 VAL A 44 -1.897 11.046 4.067 1.00 0.45 C ATOM 638 CG2 VAL A 44 -3.414 10.472 2.164 1.00 0.49 C ATOM 0 H VAL A 44 -3.883 7.967 2.564 1.00 0.19 H new ATOM 0 HA VAL A 44 -1.237 8.831 2.525 1.00 0.22 H new ATOM 0 HB VAL A 44 -3.603 9.786 4.186 1.00 0.34 H new ATOM 0 HG11 VAL A 44 -2.465 11.965 4.214 1.00 0.45 H new ATOM 0 HG12 VAL A 44 -1.510 10.701 5.026 1.00 0.45 H new ATOM 0 HG13 VAL A 44 -1.066 11.238 3.388 1.00 0.45 H new ATOM 0 HG21 VAL A 44 -3.948 11.405 2.340 1.00 0.49 H new ATOM 0 HG22 VAL A 44 -2.623 10.639 1.433 1.00 0.49 H new ATOM 0 HG23 VAL A 44 -4.108 9.723 1.783 1.00 0.49 H new ATOM 648 N GLU A 45 -2.251 7.620 5.426 1.00 0.13 N ATOM 649 CA GLU A 45 -1.807 7.114 6.690 1.00 0.14 C ATOM 650 C GLU A 45 -1.231 5.703 6.519 1.00 0.16 C ATOM 651 O GLU A 45 -0.323 5.309 7.247 1.00 0.25 O ATOM 652 CB GLU A 45 -2.946 7.176 7.698 1.00 0.20 C ATOM 653 CG GLU A 45 -3.454 8.596 7.896 1.00 0.31 C ATOM 654 CD GLU A 45 -4.612 8.704 8.847 1.00 1.00 C ATOM 655 OE1 GLU A 45 -4.385 8.699 10.079 1.00 1.07 O ATOM 656 OE2 GLU A 45 -5.767 8.757 8.393 1.00 1.85 O ATOM 0 H GLU A 45 -3.253 7.525 5.262 1.00 0.13 H new ATOM 0 HA GLU A 45 -1.001 7.735 7.082 1.00 0.14 H new ATOM 0 HB2 GLU A 45 -3.765 6.542 7.359 1.00 0.20 H new ATOM 0 HB3 GLU A 45 -2.607 6.776 8.653 1.00 0.20 H new ATOM 0 HG2 GLU A 45 -2.636 9.215 8.264 1.00 0.31 H new ATOM 0 HG3 GLU A 45 -3.752 9.002 6.929 1.00 0.31 H new ATOM 663 N VAL A 46 -1.731 4.964 5.504 1.00 0.15 N ATOM 664 CA VAL A 46 -1.180 3.648 5.163 1.00 0.20 C ATOM 665 C VAL A 46 0.284 3.826 4.712 1.00 0.24 C ATOM 666 O VAL A 46 1.114 2.992 4.970 1.00 0.30 O ATOM 667 CB VAL A 46 -2.029 2.877 4.048 1.00 0.21 C ATOM 668 CG1 VAL A 46 -1.416 1.539 3.690 1.00 0.22 C ATOM 669 CG2 VAL A 46 -3.462 2.625 4.497 1.00 0.22 C ATOM 0 H VAL A 46 -2.509 5.260 4.915 1.00 0.15 H new ATOM 0 HA VAL A 46 -1.231 3.023 6.055 1.00 0.20 H new ATOM 0 HB VAL A 46 -2.023 3.531 3.176 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -2.026 1.051 2.930 1.00 0.22 H new ATOM 0 HG12 VAL A 46 -0.408 1.692 3.304 1.00 0.22 H new ATOM 0 HG13 VAL A 46 -1.372 0.909 4.579 1.00 0.22 H new ATOM 0 HG21 VAL A 46 -4.003 2.099 3.710 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -3.458 2.018 5.402 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -3.952 3.577 4.701 1.00 0.22 H new ATOM 679 N VAL A 47 0.566 4.974 4.100 1.00 0.30 N ATOM 680 CA VAL A 47 1.897 5.376 3.642 1.00 0.51 C ATOM 681 C VAL A 47 2.834 5.485 4.798 1.00 0.37 C ATOM 682 O VAL A 47 3.769 4.718 4.883 1.00 0.31 O ATOM 683 CB VAL A 47 1.815 6.742 2.886 1.00 0.91 C ATOM 684 CG1 VAL A 47 3.167 7.399 2.733 1.00 1.49 C ATOM 685 CG2 VAL A 47 1.216 6.546 1.524 1.00 0.96 C ATOM 0 H VAL A 47 -0.149 5.674 3.902 1.00 0.30 H new ATOM 0 HA VAL A 47 2.275 4.615 2.959 1.00 0.51 H new ATOM 0 HB VAL A 47 1.185 7.396 3.489 1.00 0.91 H new ATOM 0 HG11 VAL A 47 3.054 8.344 2.202 1.00 1.49 H new ATOM 0 HG12 VAL A 47 3.594 7.586 3.718 1.00 1.49 H new ATOM 0 HG13 VAL A 47 3.829 6.742 2.169 1.00 1.49 H new ATOM 0 HG21 VAL A 47 1.164 7.505 1.008 1.00 0.96 H new ATOM 0 HG22 VAL A 47 1.836 5.857 0.950 1.00 0.96 H new ATOM 0 HG23 VAL A 47 0.212 6.133 1.624 1.00 0.96 H new ATOM 695 N VAL A 48 2.565 6.405 5.706 1.00 0.39 N ATOM 696 CA VAL A 48 3.446 6.635 6.841 1.00 0.39 C ATOM 697 C VAL A 48 3.632 5.359 7.659 1.00 0.30 C ATOM 698 O VAL A 48 4.712 5.103 8.195 1.00 0.37 O ATOM 699 CB VAL A 48 2.950 7.816 7.715 1.00 0.48 C ATOM 700 CG1 VAL A 48 3.857 8.053 8.922 1.00 0.84 C ATOM 701 CG2 VAL A 48 2.889 9.062 6.861 1.00 0.76 C ATOM 0 H VAL A 48 1.742 7.007 5.681 1.00 0.39 H new ATOM 0 HA VAL A 48 4.424 6.918 6.452 1.00 0.39 H new ATOM 0 HB VAL A 48 1.960 7.569 8.099 1.00 0.48 H new ATOM 0 HG11 VAL A 48 3.473 8.889 9.507 1.00 0.84 H new ATOM 0 HG12 VAL A 48 3.880 7.157 9.542 1.00 0.84 H new ATOM 0 HG13 VAL A 48 4.866 8.283 8.579 1.00 0.84 H new ATOM 0 HG21 VAL A 48 2.541 9.900 7.465 1.00 0.76 H new ATOM 0 HG22 VAL A 48 3.882 9.284 6.470 1.00 0.76 H new ATOM 0 HG23 VAL A 48 2.200 8.901 6.032 1.00 0.76 H new ATOM 711 N ALA A 49 2.619 4.524 7.648 1.00 0.20 N ATOM 712 CA ALA A 49 2.672 3.260 8.338 1.00 0.19 C ATOM 713 C ALA A 49 3.558 2.273 7.554 1.00 0.18 C ATOM 714 O ALA A 49 4.419 1.598 8.123 1.00 0.25 O ATOM 715 CB ALA A 49 1.265 2.714 8.521 1.00 0.22 C ATOM 0 H ALA A 49 1.740 4.702 7.162 1.00 0.20 H new ATOM 0 HA ALA A 49 3.113 3.400 9.325 1.00 0.19 H new ATOM 0 HB1 ALA A 49 1.311 1.758 9.043 1.00 0.22 H new ATOM 0 HB2 ALA A 49 0.674 3.419 9.106 1.00 0.22 H new ATOM 0 HB3 ALA A 49 0.800 2.573 7.545 1.00 0.22 H new ATOM 721 N ALA A 50 3.366 2.235 6.242 1.00 0.15 N ATOM 722 CA ALA A 50 4.115 1.369 5.342 1.00 0.18 C ATOM 723 C ALA A 50 5.577 1.756 5.291 1.00 0.18 C ATOM 724 O ALA A 50 6.449 0.900 5.326 1.00 0.20 O ATOM 725 CB ALA A 50 3.531 1.407 3.941 1.00 0.21 C ATOM 0 H ALA A 50 2.674 2.814 5.766 1.00 0.15 H new ATOM 0 HA ALA A 50 4.037 0.355 5.734 1.00 0.18 H new ATOM 0 HB1 ALA A 50 4.108 0.752 3.288 1.00 0.21 H new ATOM 0 HB2 ALA A 50 2.495 1.070 3.969 1.00 0.21 H new ATOM 0 HB3 ALA A 50 3.570 2.427 3.558 1.00 0.21 H new ATOM 731 N GLU A 51 5.840 3.046 5.233 1.00 0.20 N ATOM 732 CA GLU A 51 7.197 3.563 5.171 1.00 0.23 C ATOM 733 C GLU A 51 7.959 3.104 6.394 1.00 0.24 C ATOM 734 O GLU A 51 9.074 2.599 6.291 1.00 0.29 O ATOM 735 CB GLU A 51 7.230 5.094 5.127 1.00 0.23 C ATOM 736 CG GLU A 51 6.448 5.758 3.999 1.00 0.29 C ATOM 737 CD GLU A 51 6.444 7.278 4.114 1.00 0.36 C ATOM 738 OE1 GLU A 51 6.238 7.813 5.220 1.00 0.59 O ATOM 739 OE2 GLU A 51 6.671 7.963 3.092 1.00 0.73 O ATOM 0 H GLU A 51 5.120 3.768 5.227 1.00 0.20 H new ATOM 0 HA GLU A 51 7.651 3.184 4.255 1.00 0.23 H new ATOM 0 HB2 GLU A 51 6.848 5.471 6.076 1.00 0.23 H new ATOM 0 HB3 GLU A 51 8.270 5.411 5.054 1.00 0.23 H new ATOM 0 HG2 GLU A 51 6.881 5.470 3.041 1.00 0.29 H new ATOM 0 HG3 GLU A 51 5.421 5.393 4.008 1.00 0.29 H new ATOM 746 N GLU A 52 7.283 3.175 7.523 1.00 0.24 N ATOM 747 CA GLU A 52 7.877 2.861 8.808 1.00 0.30 C ATOM 748 C GLU A 52 8.044 1.375 9.003 1.00 0.28 C ATOM 749 O GLU A 52 8.922 0.935 9.741 1.00 0.41 O ATOM 750 CB GLU A 52 7.063 3.458 9.956 1.00 0.41 C ATOM 751 CG GLU A 52 7.273 4.941 10.179 1.00 1.14 C ATOM 752 CD GLU A 52 8.668 5.253 10.661 1.00 1.75 C ATOM 753 OE1 GLU A 52 8.987 5.004 11.847 1.00 2.46 O ATOM 754 OE2 GLU A 52 9.486 5.732 9.855 1.00 2.26 O ATOM 0 H GLU A 52 6.303 3.453 7.576 1.00 0.24 H new ATOM 0 HA GLU A 52 8.869 3.312 8.815 1.00 0.30 H new ATOM 0 HB2 GLU A 52 6.005 3.280 9.764 1.00 0.41 H new ATOM 0 HB3 GLU A 52 7.314 2.928 10.875 1.00 0.41 H new ATOM 0 HG2 GLU A 52 7.083 5.477 9.249 1.00 1.14 H new ATOM 0 HG3 GLU A 52 6.549 5.303 10.909 1.00 1.14 H new ATOM 761 N ARG A 53 7.211 0.599 8.369 1.00 0.21 N ATOM 762 CA ARG A 53 7.316 -0.823 8.515 1.00 0.23 C ATOM 763 C ARG A 53 8.263 -1.447 7.492 1.00 0.23 C ATOM 764 O ARG A 53 9.024 -2.351 7.815 1.00 0.32 O ATOM 765 CB ARG A 53 5.952 -1.516 8.488 1.00 0.25 C ATOM 766 CG ARG A 53 5.164 -1.393 7.201 1.00 0.23 C ATOM 767 CD ARG A 53 4.028 -2.403 7.147 1.00 0.34 C ATOM 768 NE ARG A 53 3.112 -2.304 8.279 1.00 0.86 N ATOM 769 CZ ARG A 53 2.682 -3.347 8.999 1.00 0.84 C ATOM 770 NH1 ARG A 53 3.142 -4.565 8.752 1.00 1.08 N ATOM 771 NH2 ARG A 53 1.789 -3.162 9.968 1.00 1.72 N ATOM 0 H ARG A 53 6.463 0.921 7.755 1.00 0.21 H new ATOM 0 HA ARG A 53 7.747 -0.986 9.503 1.00 0.23 H new ATOM 0 HB2 ARG A 53 6.102 -2.575 8.698 1.00 0.25 H new ATOM 0 HB3 ARG A 53 5.347 -1.113 9.300 1.00 0.25 H new ATOM 0 HG2 ARG A 53 4.760 -0.384 7.115 1.00 0.23 H new ATOM 0 HG3 ARG A 53 5.828 -1.544 6.350 1.00 0.23 H new ATOM 0 HD2 ARG A 53 3.468 -2.261 6.222 1.00 0.34 H new ATOM 0 HD3 ARG A 53 4.447 -3.409 7.115 1.00 0.34 H new ATOM 0 HE ARG A 53 2.777 -1.376 8.539 1.00 0.86 H new ATOM 0 HH11 ARG A 53 3.827 -4.711 8.010 1.00 1.08 H new ATOM 0 HH12 ARG A 53 2.811 -5.357 9.304 1.00 1.08 H new ATOM 0 HH21 ARG A 53 1.433 -2.226 10.161 1.00 1.72 H new ATOM 0 HH22 ARG A 53 1.461 -3.956 10.517 1.00 1.72 H new ATOM 785 N PHE A 54 8.230 -0.946 6.272 1.00 0.17 N ATOM 786 CA PHE A 54 8.994 -1.546 5.196 1.00 0.19 C ATOM 787 C PHE A 54 10.387 -0.982 5.076 1.00 0.20 C ATOM 788 O PHE A 54 11.237 -1.597 4.443 1.00 0.28 O ATOM 789 CB PHE A 54 8.266 -1.412 3.856 1.00 0.19 C ATOM 790 CG PHE A 54 6.925 -2.086 3.820 1.00 0.22 C ATOM 791 CD1 PHE A 54 6.788 -3.399 4.216 1.00 0.26 C ATOM 792 CD2 PHE A 54 5.809 -1.406 3.379 1.00 0.27 C ATOM 793 CE1 PHE A 54 5.561 -4.018 4.179 1.00 0.32 C ATOM 794 CE2 PHE A 54 4.581 -2.021 3.338 1.00 0.32 C ATOM 795 CZ PHE A 54 4.455 -3.326 3.740 1.00 0.34 C ATOM 0 H PHE A 54 7.684 -0.128 6.002 1.00 0.17 H new ATOM 0 HA PHE A 54 9.089 -2.601 5.452 1.00 0.19 H new ATOM 0 HB2 PHE A 54 8.136 -0.354 3.629 1.00 0.19 H new ATOM 0 HB3 PHE A 54 8.893 -1.832 3.070 1.00 0.19 H new ATOM 0 HD1 PHE A 54 7.653 -3.947 4.559 1.00 0.26 H new ATOM 0 HD2 PHE A 54 5.901 -0.378 3.062 1.00 0.27 H new ATOM 0 HE1 PHE A 54 5.465 -5.047 4.494 1.00 0.32 H new ATOM 0 HE2 PHE A 54 3.716 -1.477 2.989 1.00 0.32 H new ATOM 0 HZ PHE A 54 3.490 -3.810 3.712 1.00 0.34 H new ATOM 805 N ASP A 55 10.609 0.212 5.642 1.00 0.19 N ATOM 806 CA ASP A 55 11.928 0.912 5.580 1.00 0.26 C ATOM 807 C ASP A 55 12.236 1.345 4.135 1.00 0.29 C ATOM 808 O ASP A 55 13.339 1.741 3.784 1.00 0.47 O ATOM 809 CB ASP A 55 13.065 0.026 6.181 1.00 0.36 C ATOM 810 CG ASP A 55 14.442 0.682 6.206 1.00 0.93 C ATOM 811 OD1 ASP A 55 14.630 1.691 6.935 1.00 1.06 O ATOM 812 OD2 ASP A 55 15.350 0.216 5.476 1.00 1.56 O ATOM 0 H ASP A 55 9.894 0.728 6.155 1.00 0.19 H new ATOM 0 HA ASP A 55 11.874 1.813 6.192 1.00 0.26 H new ATOM 0 HB2 ASP A 55 12.791 -0.250 7.199 1.00 0.36 H new ATOM 0 HB3 ASP A 55 13.129 -0.898 5.606 1.00 0.36 H new ATOM 817 N VAL A 56 11.213 1.329 3.313 1.00 0.22 N ATOM 818 CA VAL A 56 11.369 1.672 1.913 1.00 0.29 C ATOM 819 C VAL A 56 11.005 3.104 1.699 1.00 0.25 C ATOM 820 O VAL A 56 11.782 3.872 1.111 1.00 0.34 O ATOM 821 CB VAL A 56 10.517 0.754 1.017 1.00 0.42 C ATOM 822 CG1 VAL A 56 10.480 1.244 -0.422 1.00 0.93 C ATOM 823 CG2 VAL A 56 11.097 -0.604 1.048 1.00 1.16 C ATOM 0 H VAL A 56 10.262 1.082 3.587 1.00 0.22 H new ATOM 0 HA VAL A 56 12.413 1.526 1.636 1.00 0.29 H new ATOM 0 HB VAL A 56 9.496 0.755 1.398 1.00 0.42 H new ATOM 0 HG11 VAL A 56 9.869 0.569 -1.021 1.00 0.93 H new ATOM 0 HG12 VAL A 56 10.052 2.246 -0.454 1.00 0.93 H new ATOM 0 HG13 VAL A 56 11.493 1.269 -0.824 1.00 0.93 H new ATOM 0 HG21 VAL A 56 10.505 -1.267 0.418 1.00 1.16 H new ATOM 0 HG22 VAL A 56 12.122 -0.571 0.677 1.00 1.16 H new ATOM 0 HG23 VAL A 56 11.094 -0.978 2.072 1.00 1.16 H new ATOM 833 N LYS A 57 9.824 3.441 2.187 1.00 0.20 N ATOM 834 CA LYS A 57 9.250 4.769 2.090 1.00 0.23 C ATOM 835 C LYS A 57 8.677 5.035 0.700 1.00 0.22 C ATOM 836 O LYS A 57 9.389 5.055 -0.316 1.00 0.31 O ATOM 837 CB LYS A 57 10.240 5.849 2.578 1.00 0.33 C ATOM 838 CG LYS A 57 9.765 7.284 2.481 1.00 0.72 C ATOM 839 CD LYS A 57 10.764 8.233 3.132 1.00 1.20 C ATOM 840 CE LYS A 57 10.787 8.081 4.655 1.00 1.08 C ATOM 841 NZ LYS A 57 11.841 8.902 5.277 1.00 1.48 N ATOM 0 H LYS A 57 9.222 2.778 2.675 1.00 0.20 H new ATOM 0 HA LYS A 57 8.399 4.823 2.769 1.00 0.23 H new ATOM 0 HB2 LYS A 57 10.489 5.640 3.618 1.00 0.33 H new ATOM 0 HB3 LYS A 57 11.162 5.754 2.004 1.00 0.33 H new ATOM 0 HG2 LYS A 57 9.628 7.556 1.434 1.00 0.72 H new ATOM 0 HG3 LYS A 57 8.794 7.383 2.966 1.00 0.72 H new ATOM 0 HD2 LYS A 57 11.760 8.041 2.733 1.00 1.20 H new ATOM 0 HD3 LYS A 57 10.510 9.261 2.874 1.00 1.20 H new ATOM 0 HE2 LYS A 57 9.817 8.367 5.062 1.00 1.08 H new ATOM 0 HE3 LYS A 57 10.944 7.034 4.912 1.00 1.08 H new ATOM 0 HZ1 LYS A 57 11.821 8.769 6.308 1.00 1.48 H new ATOM 0 HZ2 LYS A 57 12.769 8.613 4.908 1.00 1.48 H new ATOM 0 HZ3 LYS A 57 11.677 9.904 5.054 1.00 1.48 H new ATOM 855 N ILE A 58 7.370 5.153 0.669 1.00 0.18 N ATOM 856 CA ILE A 58 6.625 5.418 -0.535 1.00 0.20 C ATOM 857 C ILE A 58 5.729 6.556 -0.191 1.00 0.22 C ATOM 858 O ILE A 58 4.691 6.327 0.393 1.00 0.34 O ATOM 859 CB ILE A 58 5.666 4.245 -0.996 1.00 0.22 C ATOM 860 CG1 ILE A 58 6.256 2.847 -0.745 1.00 0.25 C ATOM 861 CG2 ILE A 58 5.257 4.414 -2.468 1.00 0.28 C ATOM 862 CD1 ILE A 58 6.176 2.396 0.707 1.00 0.52 C ATOM 0 H ILE A 58 6.784 5.065 1.499 1.00 0.18 H new ATOM 0 HA ILE A 58 7.341 5.584 -1.340 1.00 0.20 H new ATOM 0 HB ILE A 58 4.773 4.317 -0.375 1.00 0.22 H new ATOM 0 HG12 ILE A 58 5.731 2.124 -1.369 1.00 0.25 H new ATOM 0 HG13 ILE A 58 7.299 2.842 -1.060 1.00 0.25 H new ATOM 0 HG21 ILE A 58 4.599 3.595 -2.759 1.00 0.28 H new ATOM 0 HG22 ILE A 58 4.734 5.362 -2.594 1.00 0.28 H new ATOM 0 HG23 ILE A 58 6.148 4.404 -3.096 1.00 0.28 H new ATOM 0 HD11 ILE A 58 6.612 1.402 0.804 1.00 0.52 H new ATOM 0 HD12 ILE A 58 6.726 3.096 1.336 1.00 0.52 H new ATOM 0 HD13 ILE A 58 5.133 2.367 1.022 1.00 0.52 H new ATOM 874 N PRO A 59 6.156 7.784 -0.435 1.00 0.23 N ATOM 875 CA PRO A 59 5.339 8.965 -0.158 1.00 0.25 C ATOM 876 C PRO A 59 3.997 8.863 -0.891 1.00 0.19 C ATOM 877 O PRO A 59 3.949 8.341 -2.012 1.00 0.19 O ATOM 878 CB PRO A 59 6.181 10.115 -0.733 1.00 0.34 C ATOM 879 CG PRO A 59 7.183 9.454 -1.615 1.00 0.41 C ATOM 880 CD PRO A 59 7.464 8.143 -0.987 1.00 0.34 C ATOM 0 HA PRO A 59 5.105 9.093 0.899 1.00 0.25 H new ATOM 0 HB2 PRO A 59 5.562 10.815 -1.294 1.00 0.34 H new ATOM 0 HB3 PRO A 59 6.667 10.683 0.060 1.00 0.34 H new ATOM 0 HG2 PRO A 59 6.794 9.329 -2.625 1.00 0.41 H new ATOM 0 HG3 PRO A 59 8.090 10.053 -1.695 1.00 0.41 H new ATOM 0 HD2 PRO A 59 7.816 7.410 -1.713 1.00 0.34 H new ATOM 0 HD3 PRO A 59 8.228 8.217 -0.213 1.00 0.34 H new ATOM 888 N ASP A 60 2.917 9.334 -0.267 1.00 0.21 N ATOM 889 CA ASP A 60 1.561 9.258 -0.849 1.00 0.26 C ATOM 890 C ASP A 60 1.499 9.789 -2.289 1.00 0.25 C ATOM 891 O ASP A 60 0.846 9.193 -3.143 1.00 0.35 O ATOM 892 CB ASP A 60 0.494 9.930 0.050 1.00 0.36 C ATOM 893 CG ASP A 60 0.773 11.387 0.344 1.00 0.65 C ATOM 894 OD1 ASP A 60 0.336 12.246 -0.435 1.00 0.95 O ATOM 895 OD2 ASP A 60 1.432 11.698 1.352 1.00 0.88 O ATOM 0 H ASP A 60 2.948 9.778 0.651 1.00 0.21 H new ATOM 0 HA ASP A 60 1.320 8.196 -0.896 1.00 0.26 H new ATOM 0 HB2 ASP A 60 -0.479 9.847 -0.433 1.00 0.36 H new ATOM 0 HB3 ASP A 60 0.430 9.385 0.992 1.00 0.36 H new ATOM 900 N ASP A 61 2.236 10.841 -2.572 1.00 0.22 N ATOM 901 CA ASP A 61 2.299 11.423 -3.926 1.00 0.26 C ATOM 902 C ASP A 61 2.850 10.408 -4.950 1.00 0.27 C ATOM 903 O ASP A 61 2.471 10.405 -6.109 1.00 0.33 O ATOM 904 CB ASP A 61 3.167 12.686 -3.906 1.00 0.36 C ATOM 905 CG ASP A 61 3.376 13.304 -5.267 1.00 0.75 C ATOM 906 OD1 ASP A 61 2.470 14.013 -5.758 1.00 0.81 O ATOM 907 OD2 ASP A 61 4.429 13.080 -5.881 1.00 1.16 O ATOM 0 H ASP A 61 2.812 11.327 -1.884 1.00 0.22 H new ATOM 0 HA ASP A 61 1.287 11.685 -4.234 1.00 0.26 H new ATOM 0 HB2 ASP A 61 2.704 13.423 -3.250 1.00 0.36 H new ATOM 0 HB3 ASP A 61 4.138 12.441 -3.476 1.00 0.36 H new ATOM 912 N ASP A 62 3.687 9.519 -4.480 1.00 0.25 N ATOM 913 CA ASP A 62 4.328 8.508 -5.340 1.00 0.28 C ATOM 914 C ASP A 62 3.403 7.315 -5.385 1.00 0.26 C ATOM 915 O ASP A 62 3.189 6.693 -6.426 1.00 0.36 O ATOM 916 CB ASP A 62 5.726 8.114 -4.804 1.00 0.33 C ATOM 917 CG ASP A 62 6.602 7.430 -5.845 1.00 0.89 C ATOM 918 OD1 ASP A 62 6.731 7.957 -6.973 1.00 1.58 O ATOM 919 OD2 ASP A 62 7.212 6.384 -5.546 1.00 1.58 O ATOM 0 H ASP A 62 3.955 9.460 -3.498 1.00 0.25 H new ATOM 0 HA ASP A 62 4.489 8.907 -6.342 1.00 0.28 H new ATOM 0 HB2 ASP A 62 6.234 9.008 -4.443 1.00 0.33 H new ATOM 0 HB3 ASP A 62 5.605 7.449 -3.949 1.00 0.33 H new ATOM 924 N VAL A 63 2.805 7.063 -4.222 1.00 0.21 N ATOM 925 CA VAL A 63 1.805 6.028 -3.977 1.00 0.25 C ATOM 926 C VAL A 63 0.672 6.069 -4.984 1.00 0.24 C ATOM 927 O VAL A 63 0.213 5.036 -5.445 1.00 0.26 O ATOM 928 CB VAL A 63 1.240 6.166 -2.529 1.00 0.40 C ATOM 929 CG1 VAL A 63 -0.115 5.514 -2.368 1.00 0.51 C ATOM 930 CG2 VAL A 63 2.194 5.550 -1.558 1.00 0.73 C ATOM 0 H VAL A 63 3.016 7.603 -3.383 1.00 0.21 H new ATOM 0 HA VAL A 63 2.301 5.064 -4.089 1.00 0.25 H new ATOM 0 HB VAL A 63 1.120 7.232 -2.333 1.00 0.40 H new ATOM 0 HG11 VAL A 63 -0.460 5.640 -1.342 1.00 0.51 H new ATOM 0 HG12 VAL A 63 -0.826 5.980 -3.050 1.00 0.51 H new ATOM 0 HG13 VAL A 63 -0.037 4.451 -2.596 1.00 0.51 H new ATOM 0 HG21 VAL A 63 1.798 5.647 -0.547 1.00 0.73 H new ATOM 0 HG22 VAL A 63 2.325 4.494 -1.796 1.00 0.73 H new ATOM 0 HG23 VAL A 63 3.156 6.058 -1.621 1.00 0.73 H new ATOM 940 N LYS A 64 0.244 7.247 -5.363 1.00 0.29 N ATOM 941 CA LYS A 64 -0.865 7.350 -6.290 1.00 0.37 C ATOM 942 C LYS A 64 -0.508 6.881 -7.694 1.00 0.34 C ATOM 943 O LYS A 64 -1.360 6.801 -8.561 1.00 0.42 O ATOM 944 CB LYS A 64 -1.456 8.734 -6.342 1.00 0.51 C ATOM 945 CG LYS A 64 -0.471 9.786 -6.744 1.00 0.58 C ATOM 946 CD LYS A 64 -1.152 11.087 -6.965 1.00 0.72 C ATOM 947 CE LYS A 64 -0.151 12.174 -7.281 1.00 0.61 C ATOM 948 NZ LYS A 64 -0.803 13.480 -7.534 1.00 0.87 N ATOM 0 H LYS A 64 0.635 8.136 -5.053 1.00 0.29 H new ATOM 0 HA LYS A 64 -1.624 6.675 -5.894 1.00 0.37 H new ATOM 0 HB2 LYS A 64 -2.289 8.739 -7.045 1.00 0.51 H new ATOM 0 HB3 LYS A 64 -1.864 8.984 -5.363 1.00 0.51 H new ATOM 0 HG2 LYS A 64 0.289 9.895 -5.970 1.00 0.58 H new ATOM 0 HG3 LYS A 64 0.044 9.480 -7.655 1.00 0.58 H new ATOM 0 HD2 LYS A 64 -1.865 10.994 -7.785 1.00 0.72 H new ATOM 0 HD3 LYS A 64 -1.722 11.359 -6.076 1.00 0.72 H new ATOM 0 HE2 LYS A 64 0.548 12.274 -6.451 1.00 0.61 H new ATOM 0 HE3 LYS A 64 0.432 11.885 -8.156 1.00 0.61 H new ATOM 0 HZ1 LYS A 64 -0.078 14.195 -7.746 1.00 0.87 H new ATOM 0 HZ2 LYS A 64 -1.451 13.394 -8.343 1.00 0.87 H new ATOM 0 HZ3 LYS A 64 -1.338 13.770 -6.691 1.00 0.87 H new ATOM 962 N ASN A 65 0.736 6.591 -7.915 1.00 0.30 N ATOM 963 CA ASN A 65 1.154 6.067 -9.192 1.00 0.36 C ATOM 964 C ASN A 65 1.230 4.562 -9.107 1.00 0.34 C ATOM 965 O ASN A 65 1.529 3.881 -10.081 1.00 0.56 O ATOM 966 CB ASN A 65 2.479 6.682 -9.655 1.00 0.49 C ATOM 967 CG ASN A 65 2.363 8.181 -9.867 1.00 0.64 C ATOM 968 OD1 ASN A 65 1.984 8.640 -10.942 1.00 1.09 O ATOM 969 ND2 ASN A 65 2.690 8.958 -8.859 1.00 0.67 N ATOM 0 H ASN A 65 1.485 6.706 -7.232 1.00 0.30 H new ATOM 0 HA ASN A 65 0.417 6.341 -9.946 1.00 0.36 H new ATOM 0 HB2 ASN A 65 3.252 6.479 -8.914 1.00 0.49 H new ATOM 0 HB3 ASN A 65 2.795 6.207 -10.584 1.00 0.49 H new ATOM 0 HD21 ASN A 65 2.633 9.972 -8.957 1.00 0.67 H new ATOM 0 HD22 ASN A 65 3.001 8.547 -7.979 1.00 0.67 H new ATOM 976 N LEU A 66 0.919 4.045 -7.929 1.00 0.22 N ATOM 977 CA LEU A 66 0.898 2.618 -7.705 1.00 0.23 C ATOM 978 C LEU A 66 -0.443 2.111 -8.091 1.00 0.37 C ATOM 979 O LEU A 66 -0.586 1.287 -8.967 1.00 0.89 O ATOM 980 CB LEU A 66 1.262 2.263 -6.241 1.00 0.25 C ATOM 981 CG LEU A 66 2.585 2.857 -5.728 1.00 0.30 C ATOM 982 CD1 LEU A 66 2.740 2.617 -4.248 1.00 0.41 C ATOM 983 CD2 LEU A 66 3.778 2.289 -6.474 1.00 0.31 C ATOM 0 H LEU A 66 0.676 4.602 -7.110 1.00 0.22 H new ATOM 0 HA LEU A 66 1.657 2.134 -8.320 1.00 0.23 H new ATOM 0 HB2 LEU A 66 0.455 2.602 -5.591 1.00 0.25 H new ATOM 0 HB3 LEU A 66 1.311 1.178 -6.149 1.00 0.25 H new ATOM 0 HG LEU A 66 2.551 3.931 -5.911 1.00 0.30 H new ATOM 0 HD11 LEU A 66 3.682 3.045 -3.907 1.00 0.41 H new ATOM 0 HD12 LEU A 66 1.914 3.087 -3.715 1.00 0.41 H new ATOM 0 HD13 LEU A 66 2.736 1.545 -4.051 1.00 0.41 H new ATOM 0 HD21 LEU A 66 4.695 2.732 -6.085 1.00 0.31 H new ATOM 0 HD22 LEU A 66 3.811 1.208 -6.338 1.00 0.31 H new ATOM 0 HD23 LEU A 66 3.686 2.519 -7.536 1.00 0.31 H new ATOM 995 N LYS A 67 -1.389 2.654 -7.454 1.00 0.26 N ATOM 996 CA LYS A 67 -2.858 2.385 -7.659 1.00 0.30 C ATOM 997 C LYS A 67 -3.297 0.954 -7.274 1.00 0.36 C ATOM 998 O LYS A 67 -4.406 0.747 -6.772 1.00 0.72 O ATOM 999 CB LYS A 67 -3.321 2.737 -9.093 1.00 0.45 C ATOM 1000 CG LYS A 67 -3.174 4.214 -9.453 1.00 1.06 C ATOM 1001 CD LYS A 67 -4.022 5.113 -8.551 1.00 1.55 C ATOM 1002 CE LYS A 67 -5.506 4.904 -8.773 1.00 1.97 C ATOM 1003 NZ LYS A 67 -6.313 5.661 -7.803 1.00 2.81 N ATOM 0 H LYS A 67 -1.218 3.344 -6.723 1.00 0.26 H new ATOM 0 HA LYS A 67 -3.362 3.054 -6.962 1.00 0.30 H new ATOM 0 HB2 LYS A 67 -2.748 2.142 -9.804 1.00 0.45 H new ATOM 0 HB3 LYS A 67 -4.366 2.449 -9.206 1.00 0.45 H new ATOM 0 HG2 LYS A 67 -2.126 4.504 -9.372 1.00 1.06 H new ATOM 0 HG3 LYS A 67 -3.467 4.364 -10.492 1.00 1.06 H new ATOM 0 HD2 LYS A 67 -3.780 4.911 -7.508 1.00 1.55 H new ATOM 0 HD3 LYS A 67 -3.771 6.157 -8.740 1.00 1.55 H new ATOM 0 HE2 LYS A 67 -5.770 5.212 -9.785 1.00 1.97 H new ATOM 0 HE3 LYS A 67 -5.740 3.843 -8.692 1.00 1.97 H new ATOM 0 HZ1 LYS A 67 -6.741 5.004 -7.120 1.00 2.81 H new ATOM 0 HZ2 LYS A 67 -5.705 6.338 -7.299 1.00 2.81 H new ATOM 0 HZ3 LYS A 67 -7.064 6.177 -8.304 1.00 2.81 H new ATOM 1017 N THR A 68 -2.457 -0.005 -7.517 1.00 0.21 N ATOM 1018 CA THR A 68 -2.731 -1.353 -7.150 1.00 0.19 C ATOM 1019 C THR A 68 -1.867 -1.786 -6.008 1.00 0.18 C ATOM 1020 O THR A 68 -0.873 -1.120 -5.669 1.00 0.25 O ATOM 1021 CB THR A 68 -2.536 -2.337 -8.306 1.00 0.22 C ATOM 1022 OG1 THR A 68 -1.284 -2.089 -8.960 1.00 0.34 O ATOM 1023 CG2 THR A 68 -3.660 -2.264 -9.291 1.00 0.22 C ATOM 0 H THR A 68 -1.558 0.130 -7.979 1.00 0.21 H new ATOM 0 HA THR A 68 -3.781 -1.370 -6.858 1.00 0.19 H new ATOM 0 HB THR A 68 -2.529 -3.344 -7.888 1.00 0.22 H new ATOM 0 HG1 THR A 68 -1.168 -2.725 -9.697 1.00 0.34 H new ATOM 0 HG21 THR A 68 -3.485 -2.977 -10.096 1.00 0.22 H new ATOM 0 HG22 THR A 68 -4.598 -2.504 -8.791 1.00 0.22 H new ATOM 0 HG23 THR A 68 -3.717 -1.257 -9.704 1.00 0.22 H new ATOM 1031 N VAL A 69 -2.190 -2.930 -5.460 1.00 0.14 N ATOM 1032 CA VAL A 69 -1.432 -3.486 -4.376 1.00 0.14 C ATOM 1033 C VAL A 69 -0.062 -3.928 -4.872 1.00 0.16 C ATOM 1034 O VAL A 69 0.962 -3.637 -4.266 1.00 0.18 O ATOM 1035 CB VAL A 69 -2.144 -4.703 -3.795 1.00 0.15 C ATOM 1036 CG1 VAL A 69 -1.352 -5.223 -2.642 1.00 0.18 C ATOM 1037 CG2 VAL A 69 -3.557 -4.370 -3.359 1.00 0.15 C ATOM 0 H VAL A 69 -2.984 -3.498 -5.754 1.00 0.14 H new ATOM 0 HA VAL A 69 -1.328 -2.718 -3.609 1.00 0.14 H new ATOM 0 HB VAL A 69 -2.219 -5.466 -4.570 1.00 0.15 H new ATOM 0 HG11 VAL A 69 -1.853 -6.094 -2.219 1.00 0.18 H new ATOM 0 HG12 VAL A 69 -0.357 -5.507 -2.983 1.00 0.18 H new ATOM 0 HG13 VAL A 69 -1.267 -4.448 -1.880 1.00 0.18 H new ATOM 0 HG21 VAL A 69 -4.032 -5.262 -2.951 1.00 0.15 H new ATOM 0 HG22 VAL A 69 -3.529 -3.592 -2.596 1.00 0.15 H new ATOM 0 HG23 VAL A 69 -4.128 -4.015 -4.217 1.00 0.15 H new ATOM 1047 N GLY A 70 -0.069 -4.611 -5.976 1.00 0.17 N ATOM 1048 CA GLY A 70 1.109 -5.193 -6.544 1.00 0.20 C ATOM 1049 C GLY A 70 2.031 -4.188 -7.101 1.00 0.16 C ATOM 1050 O GLY A 70 3.210 -4.440 -7.195 1.00 0.17 O ATOM 0 H GLY A 70 -0.914 -4.783 -6.520 1.00 0.17 H new ATOM 0 HA2 GLY A 70 1.628 -5.771 -5.779 1.00 0.20 H new ATOM 0 HA3 GLY A 70 0.821 -5.891 -7.330 1.00 0.20 H new ATOM 1054 N ASP A 71 1.511 -3.032 -7.453 1.00 0.15 N ATOM 1055 CA ASP A 71 2.361 -1.987 -7.974 1.00 0.16 C ATOM 1056 C ASP A 71 3.167 -1.463 -6.827 1.00 0.14 C ATOM 1057 O ASP A 71 4.389 -1.257 -6.932 1.00 0.15 O ATOM 1058 CB ASP A 71 1.562 -0.850 -8.524 1.00 0.21 C ATOM 1059 CG ASP A 71 2.345 -0.049 -9.546 1.00 0.31 C ATOM 1060 OD1 ASP A 71 3.148 0.817 -9.131 1.00 0.46 O ATOM 1061 OD2 ASP A 71 2.163 -0.223 -10.754 1.00 0.62 O ATOM 0 H ASP A 71 0.521 -2.795 -7.389 1.00 0.15 H new ATOM 0 HA ASP A 71 2.978 -2.396 -8.775 1.00 0.16 H new ATOM 0 HB2 ASP A 71 0.652 -1.235 -8.985 1.00 0.21 H new ATOM 0 HB3 ASP A 71 1.254 -0.195 -7.709 1.00 0.21 H new ATOM 1066 N ALA A 72 2.473 -1.296 -5.691 1.00 0.15 N ATOM 1067 CA ALA A 72 3.106 -0.868 -4.468 1.00 0.16 C ATOM 1068 C ALA A 72 4.113 -1.898 -4.079 1.00 0.15 C ATOM 1069 O ALA A 72 5.281 -1.609 -3.969 1.00 0.17 O ATOM 1070 CB ALA A 72 2.078 -0.715 -3.368 1.00 0.21 C ATOM 0 H ALA A 72 1.469 -1.456 -5.610 1.00 0.15 H new ATOM 0 HA ALA A 72 3.589 0.097 -4.620 1.00 0.16 H new ATOM 0 HB1 ALA A 72 2.571 -0.392 -2.451 1.00 0.21 H new ATOM 0 HB2 ALA A 72 1.337 0.028 -3.663 1.00 0.21 H new ATOM 0 HB3 ALA A 72 1.584 -1.671 -3.196 1.00 0.21 H new ATOM 1076 N THR A 73 3.652 -3.119 -3.977 1.00 0.14 N ATOM 1077 CA THR A 73 4.458 -4.254 -3.599 1.00 0.16 C ATOM 1078 C THR A 73 5.662 -4.449 -4.549 1.00 0.18 C ATOM 1079 O THR A 73 6.688 -4.970 -4.155 1.00 0.28 O ATOM 1080 CB THR A 73 3.573 -5.522 -3.550 1.00 0.17 C ATOM 1081 OG1 THR A 73 2.454 -5.263 -2.692 1.00 0.19 O ATOM 1082 CG2 THR A 73 4.333 -6.715 -3.005 1.00 0.19 C ATOM 0 H THR A 73 2.678 -3.358 -4.160 1.00 0.14 H new ATOM 0 HA THR A 73 4.871 -4.068 -2.608 1.00 0.16 H new ATOM 0 HB THR A 73 3.252 -5.756 -4.565 1.00 0.17 H new ATOM 0 HG1 THR A 73 1.792 -4.723 -3.172 1.00 0.19 H new ATOM 0 HG21 THR A 73 3.678 -7.586 -2.986 1.00 0.19 H new ATOM 0 HG22 THR A 73 5.193 -6.921 -3.643 1.00 0.19 H new ATOM 0 HG23 THR A 73 4.676 -6.497 -1.994 1.00 0.19 H new ATOM 1090 N LYS A 74 5.547 -3.980 -5.773 1.00 0.15 N ATOM 1091 CA LYS A 74 6.622 -4.080 -6.726 1.00 0.18 C ATOM 1092 C LYS A 74 7.698 -3.091 -6.330 1.00 0.18 C ATOM 1093 O LYS A 74 8.854 -3.459 -6.126 1.00 0.26 O ATOM 1094 CB LYS A 74 6.130 -3.737 -8.124 1.00 0.23 C ATOM 1095 CG LYS A 74 6.868 -4.460 -9.227 1.00 0.39 C ATOM 1096 CD LYS A 74 6.479 -5.926 -9.254 1.00 1.21 C ATOM 1097 CE LYS A 74 4.995 -6.074 -9.564 1.00 1.65 C ATOM 1098 NZ LYS A 74 4.555 -7.473 -9.579 1.00 2.01 N ATOM 0 H LYS A 74 4.709 -3.522 -6.130 1.00 0.15 H new ATOM 0 HA LYS A 74 7.008 -5.099 -6.731 1.00 0.18 H new ATOM 0 HB2 LYS A 74 5.069 -3.975 -8.194 1.00 0.23 H new ATOM 0 HB3 LYS A 74 6.227 -2.662 -8.279 1.00 0.23 H new ATOM 0 HG2 LYS A 74 6.640 -3.999 -10.188 1.00 0.39 H new ATOM 0 HG3 LYS A 74 7.943 -4.366 -9.076 1.00 0.39 H new ATOM 0 HD2 LYS A 74 7.068 -6.452 -10.005 1.00 1.21 H new ATOM 0 HD3 LYS A 74 6.704 -6.387 -8.292 1.00 1.21 H new ATOM 0 HE2 LYS A 74 4.417 -5.524 -8.822 1.00 1.65 H new ATOM 0 HE3 LYS A 74 4.784 -5.621 -10.533 1.00 1.65 H new ATOM 0 HZ1 LYS A 74 3.538 -7.515 -9.795 1.00 2.01 H new ATOM 0 HZ2 LYS A 74 5.085 -7.996 -10.305 1.00 2.01 H new ATOM 0 HZ3 LYS A 74 4.729 -7.902 -8.648 1.00 2.01 H new ATOM 1112 N TYR A 75 7.278 -1.845 -6.159 1.00 0.15 N ATOM 1113 CA TYR A 75 8.147 -0.762 -5.794 1.00 0.16 C ATOM 1114 C TYR A 75 8.772 -1.008 -4.428 1.00 0.16 C ATOM 1115 O TYR A 75 9.982 -0.896 -4.247 1.00 0.18 O ATOM 1116 CB TYR A 75 7.344 0.559 -5.794 1.00 0.22 C ATOM 1117 CG TYR A 75 8.071 1.715 -5.149 1.00 0.26 C ATOM 1118 CD1 TYR A 75 9.195 2.257 -5.730 1.00 0.49 C ATOM 1119 CD2 TYR A 75 7.607 2.287 -3.998 1.00 0.32 C ATOM 1120 CE1 TYR A 75 9.830 3.340 -5.176 1.00 0.56 C ATOM 1121 CE2 TYR A 75 8.241 3.364 -3.437 1.00 0.37 C ATOM 1122 CZ TYR A 75 9.442 3.767 -3.907 1.00 0.44 C ATOM 1123 OH TYR A 75 10.000 4.993 -3.476 1.00 0.50 O ATOM 0 H TYR A 75 6.304 -1.565 -6.275 1.00 0.15 H new ATOM 0 HA TYR A 75 8.955 -0.692 -6.522 1.00 0.16 H new ATOM 0 HB2 TYR A 75 7.099 0.824 -6.822 1.00 0.22 H new ATOM 0 HB3 TYR A 75 6.400 0.399 -5.273 1.00 0.22 H new ATOM 0 HD1 TYR A 75 9.584 1.822 -6.639 1.00 0.49 H new ATOM 0 HD2 TYR A 75 6.725 1.883 -3.522 1.00 0.32 H new ATOM 0 HE1 TYR A 75 10.615 3.852 -5.713 1.00 0.56 H new ATOM 0 HE2 TYR A 75 7.779 3.893 -2.616 1.00 0.37 H new ATOM 0 HH TYR A 75 9.854 5.098 -2.513 1.00 0.50 H new ATOM 1133 N ILE A 76 7.944 -1.374 -3.495 1.00 0.16 N ATOM 1134 CA ILE A 76 8.346 -1.564 -2.132 1.00 0.18 C ATOM 1135 C ILE A 76 9.305 -2.757 -1.982 1.00 0.21 C ATOM 1136 O ILE A 76 10.238 -2.687 -1.219 1.00 0.32 O ATOM 1137 CB ILE A 76 7.106 -1.724 -1.196 1.00 0.18 C ATOM 1138 CG1 ILE A 76 6.153 -0.543 -1.376 1.00 0.20 C ATOM 1139 CG2 ILE A 76 7.547 -1.786 0.255 1.00 0.28 C ATOM 1140 CD1 ILE A 76 4.822 -0.691 -0.663 1.00 0.21 C ATOM 0 H ILE A 76 6.954 -1.552 -3.662 1.00 0.16 H new ATOM 0 HA ILE A 76 8.887 -0.668 -1.827 1.00 0.18 H new ATOM 0 HB ILE A 76 6.595 -2.650 -1.461 1.00 0.18 H new ATOM 0 HG12 ILE A 76 6.644 0.361 -1.017 1.00 0.20 H new ATOM 0 HG13 ILE A 76 5.966 -0.403 -2.441 1.00 0.20 H new ATOM 0 HG21 ILE A 76 6.673 -1.898 0.897 1.00 0.28 H new ATOM 0 HG22 ILE A 76 8.212 -2.638 0.397 1.00 0.28 H new ATOM 0 HG23 ILE A 76 8.073 -0.867 0.515 1.00 0.28 H new ATOM 0 HD11 ILE A 76 4.211 0.193 -0.846 1.00 0.21 H new ATOM 0 HD12 ILE A 76 4.305 -1.574 -1.038 1.00 0.21 H new ATOM 0 HD13 ILE A 76 4.993 -0.798 0.408 1.00 0.21 H new ATOM 1152 N LEU A 77 9.092 -3.821 -2.738 1.00 0.19 N ATOM 1153 CA LEU A 77 9.925 -5.022 -2.608 1.00 0.23 C ATOM 1154 C LEU A 77 11.270 -4.776 -3.268 1.00 0.29 C ATOM 1155 O LEU A 77 12.327 -5.075 -2.704 1.00 0.34 O ATOM 1156 CB LEU A 77 9.215 -6.227 -3.253 1.00 0.23 C ATOM 1157 CG LEU A 77 9.768 -7.642 -2.983 1.00 0.34 C ATOM 1158 CD1 LEU A 77 8.738 -8.656 -3.396 1.00 0.92 C ATOM 1159 CD2 LEU A 77 11.052 -7.917 -3.756 1.00 0.87 C ATOM 0 H LEU A 77 8.359 -3.886 -3.444 1.00 0.19 H new ATOM 0 HA LEU A 77 10.085 -5.244 -1.553 1.00 0.23 H new ATOM 0 HB2 LEU A 77 8.175 -6.211 -2.928 1.00 0.23 H new ATOM 0 HB3 LEU A 77 9.215 -6.072 -4.332 1.00 0.23 H new ATOM 0 HG LEU A 77 9.992 -7.711 -1.918 1.00 0.34 H new ATOM 0 HD11 LEU A 77 9.120 -9.660 -3.209 1.00 0.92 H new ATOM 0 HD12 LEU A 77 7.825 -8.502 -2.821 1.00 0.92 H new ATOM 0 HD13 LEU A 77 8.521 -8.543 -4.458 1.00 0.92 H new ATOM 0 HD21 LEU A 77 11.402 -8.925 -3.533 1.00 0.87 H new ATOM 0 HD22 LEU A 77 10.859 -7.828 -4.825 1.00 0.87 H new ATOM 0 HD23 LEU A 77 11.814 -7.195 -3.464 1.00 0.87 H new ATOM 1171 N ASP A 78 11.217 -4.205 -4.448 1.00 0.33 N ATOM 1172 CA ASP A 78 12.408 -3.910 -5.235 1.00 0.41 C ATOM 1173 C ASP A 78 13.318 -2.929 -4.518 1.00 0.45 C ATOM 1174 O ASP A 78 14.538 -2.997 -4.623 1.00 0.53 O ATOM 1175 CB ASP A 78 11.997 -3.338 -6.585 1.00 0.43 C ATOM 1176 CG ASP A 78 13.165 -2.910 -7.433 1.00 0.52 C ATOM 1177 OD1 ASP A 78 13.766 -3.763 -8.114 1.00 0.68 O ATOM 1178 OD2 ASP A 78 13.499 -1.713 -7.440 1.00 0.54 O ATOM 0 H ASP A 78 10.345 -3.927 -4.899 1.00 0.33 H new ATOM 0 HA ASP A 78 12.961 -4.839 -5.377 1.00 0.41 H new ATOM 0 HB2 ASP A 78 11.418 -4.086 -7.127 1.00 0.43 H new ATOM 0 HB3 ASP A 78 11.341 -2.482 -6.424 1.00 0.43 H new ATOM 1183 N HIS A 79 12.713 -2.045 -3.768 1.00 0.41 N ATOM 1184 CA HIS A 79 13.429 -0.997 -3.068 1.00 0.47 C ATOM 1185 C HIS A 79 13.653 -1.310 -1.584 1.00 0.52 C ATOM 1186 O HIS A 79 14.128 -0.451 -0.856 1.00 0.74 O ATOM 1187 CB HIS A 79 12.738 0.362 -3.244 1.00 0.47 C ATOM 1188 CG HIS A 79 12.870 0.973 -4.622 1.00 0.52 C ATOM 1189 ND1 HIS A 79 13.706 2.027 -4.900 1.00 0.73 N ATOM 1190 CD2 HIS A 79 12.225 0.704 -5.781 1.00 0.53 C ATOM 1191 CE1 HIS A 79 13.563 2.387 -6.162 1.00 0.79 C ATOM 1192 NE2 HIS A 79 12.670 1.599 -6.720 1.00 0.67 N ATOM 0 H HIS A 79 11.704 -2.027 -3.621 1.00 0.41 H new ATOM 0 HA HIS A 79 14.417 -0.945 -3.526 1.00 0.47 H new ATOM 0 HB2 HIS A 79 11.679 0.247 -3.014 1.00 0.47 H new ATOM 0 HB3 HIS A 79 13.149 1.059 -2.513 1.00 0.47 H new ATOM 0 HD2 HIS A 79 11.493 -0.074 -5.938 1.00 0.53 H new ATOM 0 HE1 HIS A 79 14.090 3.192 -6.653 1.00 0.79 H new ATOM 0 HE2 HIS A 79 12.360 1.646 -7.691 1.00 0.67 H new ATOM 1201 N GLN A 80 13.282 -2.525 -1.146 1.00 0.47 N ATOM 1202 CA GLN A 80 13.434 -2.960 0.274 1.00 0.52 C ATOM 1203 C GLN A 80 14.827 -2.697 0.825 1.00 0.62 C ATOM 1204 O GLN A 80 15.800 -3.249 0.314 1.00 0.89 O ATOM 1205 CB GLN A 80 13.150 -4.459 0.424 1.00 0.64 C ATOM 1206 CG GLN A 80 11.699 -4.828 0.393 1.00 0.53 C ATOM 1207 CD GLN A 80 10.958 -4.392 1.628 1.00 0.58 C ATOM 1208 OE1 GLN A 80 11.505 -4.364 2.734 1.00 1.07 O ATOM 1209 NE2 GLN A 80 9.745 -3.994 1.455 1.00 0.53 N ATOM 0 H GLN A 80 12.871 -3.236 -1.751 1.00 0.47 H new ATOM 0 HA GLN A 80 12.712 -2.370 0.838 1.00 0.52 H new ATOM 0 HB2 GLN A 80 13.664 -4.994 -0.375 1.00 0.64 H new ATOM 0 HB3 GLN A 80 13.578 -4.804 1.365 1.00 0.64 H new ATOM 0 HG2 GLN A 80 11.233 -4.376 -0.483 1.00 0.53 H new ATOM 0 HG3 GLN A 80 11.606 -5.908 0.282 1.00 0.53 H new ATOM 0 HE21 GLN A 80 9.324 -4.031 0.527 1.00 0.53 H new ATOM 0 HE22 GLN A 80 9.206 -3.642 2.246 1.00 0.53 H new ATOM 1218 N ALA A 81 14.893 -1.866 1.863 1.00 0.73 N ATOM 1219 CA ALA A 81 16.124 -1.552 2.593 1.00 0.89 C ATOM 1220 C ALA A 81 17.150 -0.857 1.709 1.00 1.93 C ATOM 1221 O ALA A 81 18.034 -1.538 1.132 1.00 2.48 O ATOM 1222 CB ALA A 81 16.709 -2.799 3.254 1.00 1.57 C ATOM 1223 OXT ALA A 81 17.087 0.394 1.582 1.00 2.75 O ATOM 0 H ALA A 81 14.075 -1.380 2.230 1.00 0.73 H new ATOM 0 HA ALA A 81 15.859 -0.850 3.384 1.00 0.89 H new ATOM 0 HB1 ALA A 81 17.622 -2.534 3.788 1.00 1.57 H new ATOM 0 HB2 ALA A 81 15.985 -3.212 3.956 1.00 1.57 H new ATOM 0 HB3 ALA A 81 16.938 -3.542 2.490 1.00 1.57 H new TER 1229 ALA A 81 HETATM 1230 P24 SXH A 101 -7.467 8.359 -4.052 1.00 0.86 P HETATM 1231 O26 SXH A 101 -8.809 8.985 -3.860 1.00 1.13 O HETATM 1232 O23 SXH A 101 -7.180 7.682 -5.355 1.00 1.10 O HETATM 1233 O27 SXH A 101 -6.373 9.466 -3.875 1.00 0.87 O HETATM 1234 C28 SXH A 101 -6.251 10.110 -2.570 1.00 0.52 C HETATM 1235 C29 SXH A 101 -6.041 11.615 -2.749 1.00 0.73 C HETATM 1236 C30 SXH A 101 -7.375 12.177 -3.153 1.00 1.22 C HETATM 1237 C31 SXH A 101 -5.601 12.218 -1.440 1.00 1.14 C HETATM 1238 C32 SXH A 101 -4.952 11.966 -3.853 1.00 1.23 C HETATM 1239 O33 SXH A 101 -4.943 13.361 -4.139 1.00 1.96 O HETATM 1240 C34 SXH A 101 -3.538 11.554 -3.475 1.00 1.30 C HETATM 1241 O35 SXH A 101 -2.655 12.412 -3.357 1.00 2.26 O HETATM 1242 N36 SXH A 101 -3.336 10.299 -3.304 1.00 0.83 N HETATM 1243 C37 SXH A 101 -2.067 9.683 -2.954 1.00 1.02 C HETATM 1244 C38 SXH A 101 -2.258 8.389 -2.169 1.00 1.13 C HETATM 1245 C39 SXH A 101 -3.356 7.543 -2.723 1.00 0.88 C HETATM 1246 O40 SXH A 101 -4.332 7.252 -2.064 1.00 1.41 O HETATM 1247 N41 SXH A 101 -3.186 7.194 -3.962 1.00 0.55 N HETATM 1248 C42 SXH A 101 -4.147 6.405 -4.711 1.00 0.93 C HETATM 1249 C43 SXH A 101 -4.107 4.964 -4.329 1.00 0.65 C HETATM 1250 S1 SXH A 101 -2.526 4.346 -4.608 1.00 1.15 S HETATM 1251 C1 SXH A 101 -2.818 2.722 -4.107 1.00 0.81 C HETATM 1252 O1 SXH A 101 -3.885 2.324 -3.666 1.00 1.38 O HETATM 1253 C2 SXH A 101 -1.653 1.783 -4.314 1.00 0.61 C HETATM 1254 C3 SXH A 101 -1.179 1.096 -3.056 1.00 0.46 C HETATM 1255 C4 SXH A 101 -0.442 2.035 -2.128 1.00 0.62 C HETATM 1256 C5 SXH A 101 0.029 1.325 -0.870 1.00 0.60 C HETATM 1257 C6 SXH A 101 0.763 2.301 0.021 1.00 0.67 C HETATM 0 HO33 SXH A 101 -4.086 13.746 -3.862 1.00 1.96 H new HETATM 0 HN41 SXH A 101 -2.332 7.490 -4.434 1.00 0.55 H new HETATM 0 HN36 SXH A 101 -4.137 9.679 -3.424 1.00 0.83 H new HETATM 0 H43A SXH A 101 -4.376 4.847 -3.279 1.00 0.65 H new HETATM 0 H42A SXH A 101 -5.149 6.797 -4.540 1.00 0.93 H new HETATM 0 H38A SXH A 101 -1.327 7.822 -2.177 1.00 1.13 H new HETATM 0 H37A SXH A 101 -1.502 9.476 -3.863 1.00 1.02 H new HETATM 0 H31B SXH A 101 -6.367 12.045 -0.684 1.00 1.14 H new HETATM 0 H31A SXH A 101 -4.667 11.756 -1.122 1.00 1.14 H new HETATM 0 H30B SXH A 101 -7.699 11.712 -4.084 1.00 1.22 H new HETATM 0 H30A SXH A 101 -8.107 11.973 -2.372 1.00 1.22 H new HETATM 0 H28A SXH A 101 -7.149 9.927 -1.979 1.00 0.52 H new HETATM 0 H6B SXH A 101 1.625 2.702 -0.512 1.00 0.67 H new HETATM 0 H6A SXH A 101 0.094 3.117 0.296 1.00 0.67 H new HETATM 0 H6 SXH A 101 1.099 1.789 0.922 1.00 0.67 H new HETATM 0 H5A SXH A 101 -0.824 0.903 -0.338 1.00 0.60 H new HETATM 0 H5 SXH A 101 0.684 0.494 -1.133 1.00 0.60 H new HETATM 0 H4A SXH A 101 0.416 2.462 -2.648 1.00 0.62 H new HETATM 0 H43 SXH A 101 -4.838 4.401 -4.910 1.00 0.65 H new HETATM 0 H42 SXH A 101 -3.944 6.503 -5.777 1.00 0.93 H new HETATM 0 H4 SXH A 101 -1.095 2.864 -1.855 1.00 0.62 H new HETATM 0 H3A SXH A 101 -2.036 0.671 -2.533 1.00 0.46 H new HETATM 0 H38 SXH A 101 -2.477 8.628 -1.128 1.00 1.13 H new HETATM 0 H37 SXH A 101 -1.475 10.382 -2.363 1.00 1.02 H new HETATM 0 H32 SXH A 101 -5.249 11.390 -4.729 1.00 1.23 H new HETATM 0 H31 SXH A 101 -5.451 13.290 -1.566 1.00 1.14 H new HETATM 0 H30 SXH A 101 -7.288 13.254 -3.296 1.00 1.22 H new HETATM 0 H3 SXH A 101 -0.525 0.266 -3.323 1.00 0.46 H new HETATM 0 H2A SXH A 101 -1.938 1.025 -5.043 1.00 0.61 H new HETATM 0 H28 SXH A 101 -5.414 9.680 -2.020 1.00 0.52 H new HETATM 0 H2 SXH A 101 -0.822 2.342 -4.744 1.00 0.61 H new