USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 646 hydrogens (35 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 180:sc= 0.102 USER MOD Set 1.2: A 43 MET CE :methyl -119:sc= -5.28! (180deg=-4.06!) USER MOD Single : A 1 ALA N :NH3+ -110:sc= 0.102 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.542 X(o=-0.54,f=-0.091) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 165:sc= 2.35 (180deg=1.83) USER MOD Single : A 31 SER OG : rot -5:sc= 1.11 USER MOD Single : A 42 SER OG : rot 180:sc= -0.3 USER MOD Single : A 57 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.113) USER MOD Single : A 64 LYS NZ :NH3+ -108:sc= -0.543 (180deg=-2.43!) USER MOD Single : A 65 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 67 LYS NZ :NH3+ -169:sc= -0.0116 (180deg=-0.185) USER MOD Single : A 68 THR OG1 : rot 180:sc= -0.422 USER MOD Single : A 73 THR OG1 : rot 85:sc= 1.15 USER MOD Single : A 74 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0376) USER MOD Single : A 75 TYR OH : rot -164:sc= 1.07 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 80 GLN :FLIP amide:sc= -1.48 F(o=-4.2!,f=-1.5) USER MOD Single : A 101 SHW O3 : rot -44:sc= 0.539 USER MOD Single : A 101 SHW O33 : rot 118:sc= 0.162 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.245 -2.567 0.889 1.00 2.05 N ATOM 2 CA ALA A 1 -16.016 -3.179 1.357 1.00 1.60 C ATOM 3 C ALA A 1 -15.577 -4.257 0.383 1.00 1.37 C ATOM 4 O ALA A 1 -16.400 -4.810 -0.355 1.00 1.60 O ATOM 5 CB ALA A 1 -16.212 -3.767 2.747 1.00 1.97 C ATOM 0 H1 ALA A 1 -17.051 -1.595 0.575 1.00 2.05 H new ATOM 0 H2 ALA A 1 -17.626 -3.118 0.094 1.00 2.05 H new ATOM 0 H3 ALA A 1 -17.940 -2.549 1.662 1.00 2.05 H new ATOM 0 HA ALA A 1 -15.240 -2.416 1.415 1.00 1.60 H new ATOM 0 HB1 ALA A 1 -15.281 -4.222 3.084 1.00 1.97 H new ATOM 0 HB2 ALA A 1 -16.500 -2.976 3.439 1.00 1.97 H new ATOM 0 HB3 ALA A 1 -16.995 -4.524 2.715 1.00 1.97 H new ATOM 13 N ALA A 2 -14.295 -4.552 0.370 1.00 1.02 N ATOM 14 CA ALA A 2 -13.748 -5.572 -0.490 1.00 0.88 C ATOM 15 C ALA A 2 -13.110 -6.602 0.398 1.00 0.73 C ATOM 16 O ALA A 2 -13.237 -6.514 1.621 1.00 0.88 O ATOM 17 CB ALA A 2 -12.725 -4.975 -1.451 1.00 0.88 C ATOM 0 H ALA A 2 -13.603 -4.088 0.958 1.00 1.02 H new ATOM 0 HA ALA A 2 -14.531 -6.024 -1.099 1.00 0.88 H new ATOM 0 HB1 ALA A 2 -12.325 -5.761 -2.091 1.00 0.88 H new ATOM 0 HB2 ALA A 2 -13.205 -4.215 -2.067 1.00 0.88 H new ATOM 0 HB3 ALA A 2 -11.913 -4.521 -0.882 1.00 0.88 H new ATOM 23 N THR A 3 -12.428 -7.542 -0.156 1.00 0.54 N ATOM 24 CA THR A 3 -11.831 -8.546 0.642 1.00 0.48 C ATOM 25 C THR A 3 -10.424 -8.077 1.005 1.00 0.39 C ATOM 26 O THR A 3 -9.646 -7.763 0.119 1.00 0.37 O ATOM 27 CB THR A 3 -11.778 -9.843 -0.148 1.00 0.54 C ATOM 28 OG1 THR A 3 -13.031 -10.014 -0.843 1.00 1.05 O ATOM 29 CG2 THR A 3 -11.628 -10.970 0.810 1.00 0.94 C ATOM 0 H THR A 3 -12.271 -7.634 -1.160 1.00 0.54 H new ATOM 0 HA THR A 3 -12.405 -8.722 1.552 1.00 0.48 H new ATOM 0 HB THR A 3 -10.948 -9.819 -0.854 1.00 0.54 H new ATOM 0 HG1 THR A 3 -13.008 -10.847 -1.358 1.00 1.05 H new ATOM 0 HG21 THR A 3 -11.588 -11.911 0.261 1.00 0.94 H new ATOM 0 HG22 THR A 3 -10.708 -10.843 1.380 1.00 0.94 H new ATOM 0 HG23 THR A 3 -12.478 -10.983 1.492 1.00 0.94 H new ATOM 37 N GLN A 4 -10.127 -8.007 2.307 1.00 0.39 N ATOM 38 CA GLN A 4 -8.858 -7.461 2.846 1.00 0.34 C ATOM 39 C GLN A 4 -7.648 -8.117 2.197 1.00 0.27 C ATOM 40 O GLN A 4 -6.639 -7.469 1.927 1.00 0.25 O ATOM 41 CB GLN A 4 -8.792 -7.674 4.354 1.00 0.47 C ATOM 42 CG GLN A 4 -9.956 -7.071 5.117 1.00 0.63 C ATOM 43 CD GLN A 4 -9.918 -7.376 6.604 1.00 0.81 C ATOM 44 OE1 GLN A 4 -8.744 -7.491 7.158 1.00 1.25 O flip ATOM 45 NE2 GLN A 4 -10.955 -7.488 7.254 1.00 1.20 N flip ATOM 0 H GLN A 4 -10.765 -8.331 3.034 1.00 0.39 H new ATOM 0 HA GLN A 4 -8.838 -6.395 2.620 1.00 0.34 H new ATOM 0 HB2 GLN A 4 -8.754 -8.744 4.557 1.00 0.47 H new ATOM 0 HB3 GLN A 4 -7.864 -7.245 4.730 1.00 0.47 H new ATOM 0 HG2 GLN A 4 -9.955 -5.990 4.974 1.00 0.63 H new ATOM 0 HG3 GLN A 4 -10.890 -7.447 4.699 1.00 0.63 H new ATOM 0 HE21 GLN A 4 -11.859 -7.393 6.792 1.00 1.20 H new ATOM 0 HE22 GLN A 4 -10.911 -7.676 8.256 1.00 1.20 H new ATOM 54 N GLU A 5 -7.788 -9.384 1.930 1.00 0.33 N ATOM 55 CA GLU A 5 -6.765 -10.195 1.303 1.00 0.37 C ATOM 56 C GLU A 5 -6.469 -9.680 -0.087 1.00 0.30 C ATOM 57 O GLU A 5 -5.312 -9.574 -0.480 1.00 0.32 O ATOM 58 CB GLU A 5 -7.180 -11.680 1.224 1.00 0.56 C ATOM 59 CG GLU A 5 -7.578 -12.333 2.554 1.00 0.85 C ATOM 60 CD GLU A 5 -8.995 -12.011 3.005 1.00 1.42 C ATOM 61 OE1 GLU A 5 -9.210 -10.919 3.562 1.00 2.30 O ATOM 62 OE2 GLU A 5 -9.915 -12.821 2.785 1.00 1.67 O ATOM 0 H GLU A 5 -8.639 -9.903 2.146 1.00 0.33 H new ATOM 0 HA GLU A 5 -5.870 -10.125 1.921 1.00 0.37 H new ATOM 0 HB2 GLU A 5 -8.018 -11.767 0.533 1.00 0.56 H new ATOM 0 HB3 GLU A 5 -6.353 -12.247 0.796 1.00 0.56 H new ATOM 0 HG2 GLU A 5 -7.475 -13.414 2.461 1.00 0.85 H new ATOM 0 HG3 GLU A 5 -6.880 -12.012 3.327 1.00 0.85 H new ATOM 69 N GLU A 6 -7.516 -9.308 -0.792 1.00 0.31 N ATOM 70 CA GLU A 6 -7.409 -8.808 -2.142 1.00 0.34 C ATOM 71 C GLU A 6 -6.882 -7.378 -2.134 1.00 0.25 C ATOM 72 O GLU A 6 -6.214 -6.940 -3.065 1.00 0.27 O ATOM 73 CB GLU A 6 -8.756 -8.905 -2.846 1.00 0.47 C ATOM 74 CG GLU A 6 -8.742 -8.459 -4.293 1.00 0.57 C ATOM 75 CD GLU A 6 -10.049 -8.710 -4.961 1.00 1.19 C ATOM 76 OE1 GLU A 6 -10.930 -7.834 -4.904 1.00 1.92 O ATOM 77 OE2 GLU A 6 -10.221 -9.774 -5.588 1.00 1.75 O ATOM 0 H GLU A 6 -8.472 -9.345 -0.439 1.00 0.31 H new ATOM 0 HA GLU A 6 -6.698 -9.421 -2.697 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -9.102 -9.938 -2.801 1.00 0.47 H new ATOM 0 HB3 GLU A 6 -9.481 -8.302 -2.300 1.00 0.47 H new ATOM 0 HG2 GLU A 6 -8.506 -7.396 -4.344 1.00 0.57 H new ATOM 0 HG3 GLU A 6 -7.953 -8.987 -4.828 1.00 0.57 H new ATOM 84 N ILE A 7 -7.163 -6.675 -1.064 1.00 0.21 N ATOM 85 CA ILE A 7 -6.664 -5.333 -0.868 1.00 0.19 C ATOM 86 C ILE A 7 -5.140 -5.414 -0.728 1.00 0.18 C ATOM 87 O ILE A 7 -4.398 -4.794 -1.484 1.00 0.21 O ATOM 88 CB ILE A 7 -7.282 -4.718 0.407 1.00 0.20 C ATOM 89 CG1 ILE A 7 -8.813 -4.805 0.338 1.00 0.25 C ATOM 90 CG2 ILE A 7 -6.825 -3.274 0.581 1.00 0.26 C ATOM 91 CD1 ILE A 7 -9.541 -4.150 1.489 1.00 0.29 C ATOM 0 H ILE A 7 -7.746 -7.018 -0.301 1.00 0.21 H new ATOM 0 HA ILE A 7 -6.934 -4.701 -1.714 1.00 0.19 H new ATOM 0 HB ILE A 7 -6.941 -5.283 1.275 1.00 0.20 H new ATOM 0 HG12 ILE A 7 -9.147 -4.345 -0.592 1.00 0.25 H new ATOM 0 HG13 ILE A 7 -9.101 -5.855 0.296 1.00 0.25 H new ATOM 0 HG21 ILE A 7 -7.271 -2.858 1.484 1.00 0.26 H new ATOM 0 HG22 ILE A 7 -5.739 -3.244 0.665 1.00 0.26 H new ATOM 0 HG23 ILE A 7 -7.138 -2.687 -0.282 1.00 0.26 H new ATOM 0 HD11 ILE A 7 -10.616 -4.264 1.351 1.00 0.29 H new ATOM 0 HD12 ILE A 7 -9.243 -4.623 2.425 1.00 0.29 H new ATOM 0 HD13 ILE A 7 -9.290 -3.090 1.523 1.00 0.29 H new ATOM 103 N VAL A 8 -4.690 -6.204 0.231 1.00 0.18 N ATOM 104 CA VAL A 8 -3.265 -6.451 0.430 1.00 0.20 C ATOM 105 C VAL A 8 -2.626 -7.057 -0.845 1.00 0.23 C ATOM 106 O VAL A 8 -1.483 -6.768 -1.168 1.00 0.26 O ATOM 107 CB VAL A 8 -3.018 -7.369 1.667 1.00 0.23 C ATOM 108 CG1 VAL A 8 -1.538 -7.680 1.845 1.00 0.32 C ATOM 109 CG2 VAL A 8 -3.570 -6.713 2.923 1.00 0.23 C ATOM 0 H VAL A 8 -5.294 -6.692 0.892 1.00 0.18 H new ATOM 0 HA VAL A 8 -2.785 -5.492 0.627 1.00 0.20 H new ATOM 0 HB VAL A 8 -3.538 -8.311 1.494 1.00 0.23 H new ATOM 0 HG11 VAL A 8 -1.403 -8.321 2.716 1.00 0.32 H new ATOM 0 HG12 VAL A 8 -1.164 -8.190 0.957 1.00 0.32 H new ATOM 0 HG13 VAL A 8 -0.986 -6.751 1.989 1.00 0.32 H new ATOM 0 HG21 VAL A 8 -3.392 -7.362 3.781 1.00 0.23 H new ATOM 0 HG22 VAL A 8 -3.072 -5.756 3.083 1.00 0.23 H new ATOM 0 HG23 VAL A 8 -4.641 -6.550 2.807 1.00 0.23 H new ATOM 119 N ALA A 9 -3.391 -7.860 -1.581 1.00 0.24 N ATOM 120 CA ALA A 9 -2.916 -8.442 -2.831 1.00 0.28 C ATOM 121 C ALA A 9 -2.702 -7.346 -3.873 1.00 0.26 C ATOM 122 O ALA A 9 -1.710 -7.349 -4.585 1.00 0.29 O ATOM 123 CB ALA A 9 -3.884 -9.497 -3.354 1.00 0.32 C ATOM 0 H ALA A 9 -4.345 -8.122 -1.331 1.00 0.24 H new ATOM 0 HA ALA A 9 -1.964 -8.935 -2.636 1.00 0.28 H new ATOM 0 HB1 ALA A 9 -3.501 -9.912 -4.287 1.00 0.32 H new ATOM 0 HB2 ALA A 9 -3.986 -10.294 -2.618 1.00 0.32 H new ATOM 0 HB3 ALA A 9 -4.858 -9.041 -3.532 1.00 0.32 H new ATOM 129 N GLY A 10 -3.634 -6.401 -3.931 1.00 0.24 N ATOM 130 CA GLY A 10 -3.519 -5.262 -4.822 1.00 0.25 C ATOM 131 C GLY A 10 -2.313 -4.428 -4.476 1.00 0.25 C ATOM 132 O GLY A 10 -1.587 -3.974 -5.356 1.00 0.31 O ATOM 0 H GLY A 10 -4.482 -6.406 -3.365 1.00 0.24 H new ATOM 0 HA2 GLY A 10 -3.443 -5.608 -5.853 1.00 0.25 H new ATOM 0 HA3 GLY A 10 -4.419 -4.651 -4.756 1.00 0.25 H new ATOM 136 N LEU A 11 -2.092 -4.248 -3.182 1.00 0.21 N ATOM 137 CA LEU A 11 -0.938 -3.563 -2.677 1.00 0.22 C ATOM 138 C LEU A 11 0.325 -4.298 -3.099 1.00 0.23 C ATOM 139 O LEU A 11 1.290 -3.685 -3.536 1.00 0.26 O ATOM 140 CB LEU A 11 -1.025 -3.484 -1.157 1.00 0.22 C ATOM 141 CG LEU A 11 -2.098 -2.561 -0.582 1.00 0.23 C ATOM 142 CD1 LEU A 11 -2.163 -2.715 0.921 1.00 0.28 C ATOM 143 CD2 LEU A 11 -1.803 -1.109 -0.945 1.00 0.29 C ATOM 0 H LEU A 11 -2.724 -4.582 -2.454 1.00 0.21 H new ATOM 0 HA LEU A 11 -0.903 -2.553 -3.085 1.00 0.22 H new ATOM 0 HB2 LEU A 11 -1.198 -4.489 -0.773 1.00 0.22 H new ATOM 0 HB3 LEU A 11 -0.056 -3.160 -0.776 1.00 0.22 H new ATOM 0 HG LEU A 11 -3.061 -2.839 -1.011 1.00 0.23 H new ATOM 0 HD11 LEU A 11 -2.931 -2.053 1.322 1.00 0.28 H new ATOM 0 HD12 LEU A 11 -2.408 -3.747 1.171 1.00 0.28 H new ATOM 0 HD13 LEU A 11 -1.198 -2.456 1.355 1.00 0.28 H new ATOM 0 HD21 LEU A 11 -2.577 -0.465 -0.528 1.00 0.29 H new ATOM 0 HD22 LEU A 11 -0.834 -0.822 -0.538 1.00 0.29 H new ATOM 0 HD23 LEU A 11 -1.787 -1.001 -2.030 1.00 0.29 H new ATOM 155 N ALA A 12 0.284 -5.616 -2.986 1.00 0.21 N ATOM 156 CA ALA A 12 1.381 -6.487 -3.361 1.00 0.22 C ATOM 157 C ALA A 12 1.744 -6.327 -4.831 1.00 0.23 C ATOM 158 O ALA A 12 2.918 -6.289 -5.169 1.00 0.24 O ATOM 159 CB ALA A 12 1.031 -7.925 -3.049 1.00 0.24 C ATOM 0 H ALA A 12 -0.528 -6.117 -2.625 1.00 0.21 H new ATOM 0 HA ALA A 12 2.256 -6.201 -2.777 1.00 0.22 H new ATOM 0 HB1 ALA A 12 1.861 -8.572 -3.334 1.00 0.24 H new ATOM 0 HB2 ALA A 12 0.840 -8.029 -1.981 1.00 0.24 H new ATOM 0 HB3 ALA A 12 0.140 -8.212 -3.607 1.00 0.24 H new ATOM 165 N GLU A 13 0.727 -6.223 -5.689 1.00 0.24 N ATOM 166 CA GLU A 13 0.914 -5.981 -7.140 1.00 0.28 C ATOM 167 C GLU A 13 1.758 -4.758 -7.346 1.00 0.25 C ATOM 168 O GLU A 13 2.795 -4.781 -8.040 1.00 0.33 O ATOM 169 CB GLU A 13 -0.431 -5.719 -7.808 1.00 0.44 C ATOM 170 CG GLU A 13 -1.411 -6.844 -7.713 1.00 0.53 C ATOM 171 CD GLU A 13 -1.078 -8.007 -8.613 1.00 1.02 C ATOM 172 OE1 GLU A 13 -0.339 -8.913 -8.216 1.00 1.46 O ATOM 173 OE2 GLU A 13 -1.587 -8.030 -9.759 1.00 1.23 O ATOM 0 H GLU A 13 -0.251 -6.302 -5.409 1.00 0.24 H new ATOM 0 HA GLU A 13 1.390 -6.862 -7.571 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -0.876 -4.830 -7.360 1.00 0.44 H new ATOM 0 HB3 GLU A 13 -0.260 -5.494 -8.861 1.00 0.44 H new ATOM 0 HG2 GLU A 13 -1.453 -7.193 -6.681 1.00 0.53 H new ATOM 0 HG3 GLU A 13 -2.404 -6.473 -7.964 1.00 0.53 H new ATOM 180 N ILE A 14 1.317 -3.722 -6.708 1.00 0.23 N ATOM 181 CA ILE A 14 1.909 -2.435 -6.769 1.00 0.25 C ATOM 182 C ILE A 14 3.349 -2.476 -6.233 1.00 0.22 C ATOM 183 O ILE A 14 4.284 -2.027 -6.903 1.00 0.22 O ATOM 184 CB ILE A 14 1.034 -1.463 -5.962 1.00 0.30 C ATOM 185 CG1 ILE A 14 -0.332 -1.340 -6.635 1.00 0.33 C ATOM 186 CG2 ILE A 14 1.697 -0.113 -5.833 1.00 0.36 C ATOM 187 CD1 ILE A 14 -1.355 -0.609 -5.820 1.00 0.41 C ATOM 0 H ILE A 14 0.496 -3.757 -6.104 1.00 0.23 H new ATOM 0 HA ILE A 14 1.965 -2.095 -7.803 1.00 0.25 H new ATOM 0 HB ILE A 14 0.903 -1.855 -4.954 1.00 0.30 H new ATOM 0 HG12 ILE A 14 -0.210 -0.827 -7.589 1.00 0.33 H new ATOM 0 HG13 ILE A 14 -0.707 -2.339 -6.856 1.00 0.33 H new ATOM 0 HG21 ILE A 14 1.055 0.554 -5.257 1.00 0.36 H new ATOM 0 HG22 ILE A 14 2.654 -0.225 -5.323 1.00 0.36 H new ATOM 0 HG23 ILE A 14 1.861 0.308 -6.825 1.00 0.36 H new ATOM 0 HD11 ILE A 14 -2.295 -0.566 -6.370 1.00 0.41 H new ATOM 0 HD12 ILE A 14 -1.510 -1.132 -4.876 1.00 0.41 H new ATOM 0 HD13 ILE A 14 -1.005 0.404 -5.620 1.00 0.41 H new ATOM 199 N VAL A 15 3.515 -3.017 -5.035 1.00 0.21 N ATOM 200 CA VAL A 15 4.825 -3.147 -4.407 1.00 0.19 C ATOM 201 C VAL A 15 5.766 -3.975 -5.276 1.00 0.18 C ATOM 202 O VAL A 15 6.926 -3.621 -5.446 1.00 0.22 O ATOM 203 CB VAL A 15 4.723 -3.777 -2.989 1.00 0.22 C ATOM 204 CG1 VAL A 15 6.097 -4.015 -2.372 1.00 0.23 C ATOM 205 CG2 VAL A 15 3.912 -2.887 -2.081 1.00 0.29 C ATOM 0 H VAL A 15 2.747 -3.379 -4.470 1.00 0.21 H new ATOM 0 HA VAL A 15 5.231 -2.141 -4.303 1.00 0.19 H new ATOM 0 HB VAL A 15 4.229 -4.743 -3.098 1.00 0.22 H new ATOM 0 HG11 VAL A 15 5.980 -4.456 -1.382 1.00 0.23 H new ATOM 0 HG12 VAL A 15 6.668 -4.693 -3.006 1.00 0.23 H new ATOM 0 HG13 VAL A 15 6.627 -3.066 -2.286 1.00 0.23 H new ATOM 0 HG21 VAL A 15 3.848 -3.339 -1.091 1.00 0.29 H new ATOM 0 HG22 VAL A 15 4.392 -1.911 -2.004 1.00 0.29 H new ATOM 0 HG23 VAL A 15 2.909 -2.766 -2.491 1.00 0.29 H new ATOM 215 N ASN A 16 5.260 -5.046 -5.842 1.00 0.17 N ATOM 216 CA ASN A 16 6.066 -5.918 -6.687 1.00 0.19 C ATOM 217 C ASN A 16 6.600 -5.148 -7.874 1.00 0.22 C ATOM 218 O ASN A 16 7.760 -5.258 -8.222 1.00 0.27 O ATOM 219 CB ASN A 16 5.255 -7.089 -7.210 1.00 0.23 C ATOM 220 CG ASN A 16 6.132 -8.166 -7.829 1.00 0.31 C ATOM 221 OD1 ASN A 16 5.788 -8.739 -8.857 1.00 0.64 O ATOM 222 ND2 ASN A 16 7.189 -8.535 -7.141 1.00 0.29 N ATOM 0 H ASN A 16 4.289 -5.341 -5.736 1.00 0.17 H new ATOM 0 HA ASN A 16 6.885 -6.293 -6.074 1.00 0.19 H new ATOM 0 HB2 ASN A 16 4.675 -7.520 -6.394 1.00 0.23 H new ATOM 0 HB3 ASN A 16 4.542 -6.732 -7.953 1.00 0.23 H new ATOM 0 HD21 ASN A 16 7.754 -9.323 -7.458 1.00 0.29 H new ATOM 0 HD22 ASN A 16 7.444 -8.034 -6.290 1.00 0.29 H new ATOM 229 N GLU A 17 5.745 -4.348 -8.460 1.00 0.23 N ATOM 230 CA GLU A 17 6.089 -3.554 -9.611 1.00 0.29 C ATOM 231 C GLU A 17 7.057 -2.415 -9.232 1.00 0.30 C ATOM 232 O GLU A 17 8.180 -2.360 -9.717 1.00 0.44 O ATOM 233 CB GLU A 17 4.803 -2.991 -10.227 1.00 0.38 C ATOM 234 CG GLU A 17 4.996 -2.159 -11.479 1.00 0.63 C ATOM 235 CD GLU A 17 3.686 -1.653 -12.027 1.00 1.21 C ATOM 236 OE1 GLU A 17 3.022 -2.375 -12.789 1.00 1.48 O ATOM 237 OE2 GLU A 17 3.296 -0.511 -11.711 1.00 2.00 O ATOM 0 H GLU A 17 4.781 -4.229 -8.148 1.00 0.23 H new ATOM 0 HA GLU A 17 6.599 -4.183 -10.341 1.00 0.29 H new ATOM 0 HB2 GLU A 17 4.138 -3.822 -10.462 1.00 0.38 H new ATOM 0 HB3 GLU A 17 4.298 -2.380 -9.479 1.00 0.38 H new ATOM 0 HG2 GLU A 17 5.647 -1.313 -11.256 1.00 0.63 H new ATOM 0 HG3 GLU A 17 5.500 -2.757 -12.238 1.00 0.63 H new ATOM 244 N ILE A 18 6.627 -1.572 -8.319 1.00 0.23 N ATOM 245 CA ILE A 18 7.349 -0.347 -7.973 1.00 0.25 C ATOM 246 C ILE A 18 8.557 -0.596 -7.050 1.00 0.25 C ATOM 247 O ILE A 18 9.672 -0.183 -7.361 1.00 0.28 O ATOM 248 CB ILE A 18 6.365 0.647 -7.305 1.00 0.25 C ATOM 249 CG1 ILE A 18 5.221 0.947 -8.272 1.00 0.27 C ATOM 250 CG2 ILE A 18 7.085 1.926 -6.929 1.00 0.28 C ATOM 251 CD1 ILE A 18 4.076 1.705 -7.673 1.00 0.28 C ATOM 0 H ILE A 18 5.766 -1.708 -7.789 1.00 0.23 H new ATOM 0 HA ILE A 18 7.750 0.069 -8.897 1.00 0.25 H new ATOM 0 HB ILE A 18 5.962 0.202 -6.395 1.00 0.25 H new ATOM 0 HG12 ILE A 18 5.615 1.517 -9.114 1.00 0.27 H new ATOM 0 HG13 ILE A 18 4.846 0.005 -8.672 1.00 0.27 H new ATOM 0 HG21 ILE A 18 6.382 2.615 -6.461 1.00 0.28 H new ATOM 0 HG22 ILE A 18 7.890 1.698 -6.230 1.00 0.28 H new ATOM 0 HG23 ILE A 18 7.502 2.386 -7.825 1.00 0.28 H new ATOM 0 HD11 ILE A 18 3.313 1.872 -8.433 1.00 0.28 H new ATOM 0 HD12 ILE A 18 3.650 1.130 -6.851 1.00 0.28 H new ATOM 0 HD13 ILE A 18 4.431 2.665 -7.299 1.00 0.28 H new ATOM 263 N ALA A 19 8.332 -1.269 -5.936 1.00 0.23 N ATOM 264 CA ALA A 19 9.394 -1.527 -4.964 1.00 0.26 C ATOM 265 C ALA A 19 10.291 -2.651 -5.461 1.00 0.26 C ATOM 266 O ALA A 19 11.472 -2.702 -5.148 1.00 0.34 O ATOM 267 CB ALA A 19 8.782 -1.953 -3.647 1.00 0.28 C ATOM 0 H ALA A 19 7.422 -1.650 -5.676 1.00 0.23 H new ATOM 0 HA ALA A 19 9.978 -0.616 -4.833 1.00 0.26 H new ATOM 0 HB1 ALA A 19 9.574 -2.145 -2.923 1.00 0.28 H new ATOM 0 HB2 ALA A 19 8.134 -1.160 -3.274 1.00 0.28 H new ATOM 0 HB3 ALA A 19 8.197 -2.861 -3.794 1.00 0.28 H new ATOM 273 N GLY A 20 9.690 -3.576 -6.199 1.00 0.23 N ATOM 274 CA GLY A 20 10.415 -4.713 -6.739 1.00 0.26 C ATOM 275 C GLY A 20 10.408 -5.882 -5.783 1.00 0.29 C ATOM 276 O GLY A 20 11.120 -6.863 -5.975 1.00 0.46 O ATOM 0 H GLY A 20 8.698 -3.558 -6.436 1.00 0.23 H new ATOM 0 HA2 GLY A 20 9.967 -5.014 -7.686 1.00 0.26 H new ATOM 0 HA3 GLY A 20 11.444 -4.422 -6.951 1.00 0.26 H new ATOM 280 N ILE A 21 9.584 -5.786 -4.771 1.00 0.27 N ATOM 281 CA ILE A 21 9.523 -6.794 -3.733 1.00 0.30 C ATOM 282 C ILE A 21 8.413 -7.803 -4.033 1.00 0.28 C ATOM 283 O ILE A 21 7.324 -7.403 -4.432 1.00 0.28 O ATOM 284 CB ILE A 21 9.286 -6.136 -2.333 1.00 0.32 C ATOM 285 CG1 ILE A 21 10.415 -5.141 -1.999 1.00 0.37 C ATOM 286 CG2 ILE A 21 9.151 -7.184 -1.230 1.00 0.36 C ATOM 287 CD1 ILE A 21 11.810 -5.755 -1.982 1.00 0.42 C ATOM 0 H ILE A 21 8.936 -5.010 -4.640 1.00 0.27 H new ATOM 0 HA ILE A 21 10.479 -7.317 -3.712 1.00 0.30 H new ATOM 0 HB ILE A 21 8.344 -5.590 -2.385 1.00 0.32 H new ATOM 0 HG12 ILE A 21 10.397 -4.331 -2.728 1.00 0.37 H new ATOM 0 HG13 ILE A 21 10.215 -4.697 -1.024 1.00 0.37 H new ATOM 0 HG21 ILE A 21 8.988 -6.687 -0.274 1.00 0.36 H new ATOM 0 HG22 ILE A 21 8.305 -7.836 -1.449 1.00 0.36 H new ATOM 0 HG23 ILE A 21 10.064 -7.778 -1.179 1.00 0.36 H new ATOM 0 HD11 ILE A 21 12.543 -4.986 -1.739 1.00 0.42 H new ATOM 0 HD12 ILE A 21 11.851 -6.545 -1.232 1.00 0.42 H new ATOM 0 HD13 ILE A 21 12.035 -6.174 -2.963 1.00 0.42 H new ATOM 299 N PRO A 22 8.733 -9.122 -3.947 1.00 0.31 N ATOM 300 CA PRO A 22 7.794 -10.236 -4.074 1.00 0.34 C ATOM 301 C PRO A 22 6.398 -9.950 -3.567 1.00 0.30 C ATOM 302 O PRO A 22 6.210 -9.539 -2.415 1.00 0.28 O ATOM 303 CB PRO A 22 8.450 -11.330 -3.204 1.00 0.39 C ATOM 304 CG PRO A 22 9.843 -10.847 -2.913 1.00 0.41 C ATOM 305 CD PRO A 22 10.074 -9.651 -3.784 1.00 0.36 C ATOM 0 HA PRO A 22 7.641 -10.494 -5.122 1.00 0.34 H new ATOM 0 HB2 PRO A 22 7.890 -11.484 -2.282 1.00 0.39 H new ATOM 0 HB3 PRO A 22 8.470 -12.286 -3.728 1.00 0.39 H new ATOM 0 HG2 PRO A 22 9.950 -10.586 -1.860 1.00 0.41 H new ATOM 0 HG3 PRO A 22 10.575 -11.627 -3.124 1.00 0.41 H new ATOM 0 HD2 PRO A 22 10.741 -8.929 -3.314 1.00 0.36 H new ATOM 0 HD3 PRO A 22 10.522 -9.924 -4.739 1.00 0.36 H new ATOM 313 N VAL A 23 5.424 -10.209 -4.444 1.00 0.31 N ATOM 314 CA VAL A 23 3.985 -10.088 -4.156 1.00 0.29 C ATOM 315 C VAL A 23 3.671 -10.853 -2.878 1.00 0.29 C ATOM 316 O VAL A 23 2.869 -10.434 -2.042 1.00 0.42 O ATOM 317 CB VAL A 23 3.155 -10.747 -5.320 1.00 0.36 C ATOM 318 CG1 VAL A 23 1.655 -10.698 -5.063 1.00 0.69 C ATOM 319 CG2 VAL A 23 3.468 -10.113 -6.657 1.00 0.41 C ATOM 0 H VAL A 23 5.615 -10.516 -5.398 1.00 0.31 H new ATOM 0 HA VAL A 23 3.729 -9.033 -4.056 1.00 0.29 H new ATOM 0 HB VAL A 23 3.457 -11.794 -5.349 1.00 0.36 H new ATOM 0 HG11 VAL A 23 1.128 -11.165 -5.895 1.00 0.69 H new ATOM 0 HG12 VAL A 23 1.426 -11.234 -4.142 1.00 0.69 H new ATOM 0 HG13 VAL A 23 1.336 -9.660 -4.968 1.00 0.69 H new ATOM 0 HG21 VAL A 23 2.876 -10.594 -7.435 1.00 0.41 H new ATOM 0 HG22 VAL A 23 3.226 -9.051 -6.622 1.00 0.41 H new ATOM 0 HG23 VAL A 23 4.528 -10.236 -6.879 1.00 0.41 H new ATOM 329 N GLU A 24 4.346 -11.946 -2.722 1.00 0.31 N ATOM 330 CA GLU A 24 4.088 -12.833 -1.647 1.00 0.36 C ATOM 331 C GLU A 24 4.936 -12.579 -0.412 1.00 0.35 C ATOM 332 O GLU A 24 4.789 -13.262 0.611 1.00 0.48 O ATOM 333 CB GLU A 24 4.091 -14.272 -2.092 1.00 0.55 C ATOM 334 CG GLU A 24 3.041 -14.540 -3.149 1.00 1.41 C ATOM 335 CD GLU A 24 2.984 -15.965 -3.556 1.00 1.82 C ATOM 336 OE1 GLU A 24 2.280 -16.747 -2.893 1.00 2.34 O ATOM 337 OE2 GLU A 24 3.630 -16.332 -4.556 1.00 2.01 O ATOM 0 H GLU A 24 5.096 -12.246 -3.345 1.00 0.31 H new ATOM 0 HA GLU A 24 3.073 -12.611 -1.317 1.00 0.36 H new ATOM 0 HB2 GLU A 24 5.075 -14.528 -2.485 1.00 0.55 H new ATOM 0 HB3 GLU A 24 3.913 -14.918 -1.232 1.00 0.55 H new ATOM 0 HG2 GLU A 24 2.065 -14.236 -2.770 1.00 1.41 H new ATOM 0 HG3 GLU A 24 3.249 -13.925 -4.025 1.00 1.41 H new ATOM 344 N ASP A 25 5.795 -11.584 -0.476 1.00 0.30 N ATOM 345 CA ASP A 25 6.534 -11.178 0.708 1.00 0.32 C ATOM 346 C ASP A 25 5.743 -10.070 1.353 1.00 0.29 C ATOM 347 O ASP A 25 5.916 -9.741 2.502 1.00 0.32 O ATOM 348 CB ASP A 25 7.946 -10.684 0.375 1.00 0.38 C ATOM 349 CG ASP A 25 8.815 -10.524 1.619 1.00 0.46 C ATOM 350 OD1 ASP A 25 9.335 -11.525 2.167 1.00 0.69 O ATOM 351 OD2 ASP A 25 8.994 -9.366 2.073 1.00 0.53 O ATOM 0 H ASP A 25 5.999 -11.047 -1.319 1.00 0.30 H new ATOM 0 HA ASP A 25 6.657 -12.034 1.372 1.00 0.32 H new ATOM 0 HB2 ASP A 25 8.422 -11.387 -0.309 1.00 0.38 H new ATOM 0 HB3 ASP A 25 7.880 -9.728 -0.144 1.00 0.38 H new ATOM 356 N VAL A 26 4.820 -9.545 0.583 1.00 0.27 N ATOM 357 CA VAL A 26 3.937 -8.478 0.985 1.00 0.27 C ATOM 358 C VAL A 26 2.822 -9.060 1.866 1.00 0.29 C ATOM 359 O VAL A 26 1.695 -9.301 1.429 1.00 0.37 O ATOM 360 CB VAL A 26 3.357 -7.762 -0.272 1.00 0.29 C ATOM 361 CG1 VAL A 26 2.407 -6.649 0.095 1.00 0.40 C ATOM 362 CG2 VAL A 26 4.478 -7.207 -1.130 1.00 0.38 C ATOM 0 H VAL A 26 4.658 -9.860 -0.373 1.00 0.27 H new ATOM 0 HA VAL A 26 4.485 -7.734 1.562 1.00 0.27 H new ATOM 0 HB VAL A 26 2.798 -8.510 -0.834 1.00 0.29 H new ATOM 0 HG11 VAL A 26 2.028 -6.180 -0.813 1.00 0.40 H new ATOM 0 HG12 VAL A 26 1.574 -7.056 0.668 1.00 0.40 H new ATOM 0 HG13 VAL A 26 2.932 -5.906 0.696 1.00 0.40 H new ATOM 0 HG21 VAL A 26 4.056 -6.710 -2.004 1.00 0.38 H new ATOM 0 HG22 VAL A 26 5.059 -6.490 -0.550 1.00 0.38 H new ATOM 0 HG23 VAL A 26 5.126 -8.022 -1.454 1.00 0.38 H new ATOM 372 N LYS A 27 3.209 -9.425 3.057 1.00 0.33 N ATOM 373 CA LYS A 27 2.302 -9.957 4.045 1.00 0.38 C ATOM 374 C LYS A 27 1.703 -8.800 4.765 1.00 0.43 C ATOM 375 O LYS A 27 2.110 -7.688 4.547 1.00 0.98 O ATOM 376 CB LYS A 27 3.041 -10.814 5.037 1.00 0.57 C ATOM 377 CG LYS A 27 3.999 -11.794 4.413 1.00 0.47 C ATOM 378 CD LYS A 27 4.763 -12.536 5.477 1.00 0.96 C ATOM 379 CE LYS A 27 5.768 -13.469 4.865 1.00 1.16 C ATOM 380 NZ LYS A 27 6.524 -14.211 5.892 1.00 1.67 N ATOM 0 H LYS A 27 4.176 -9.362 3.376 1.00 0.33 H new ATOM 0 HA LYS A 27 1.541 -10.568 3.559 1.00 0.38 H new ATOM 0 HB2 LYS A 27 3.593 -10.167 5.719 1.00 0.57 H new ATOM 0 HB3 LYS A 27 2.316 -11.364 5.637 1.00 0.57 H new ATOM 0 HG2 LYS A 27 3.451 -12.501 3.791 1.00 0.47 H new ATOM 0 HG3 LYS A 27 4.694 -11.266 3.759 1.00 0.47 H new ATOM 0 HD2 LYS A 27 5.271 -11.825 6.128 1.00 0.96 H new ATOM 0 HD3 LYS A 27 4.070 -13.100 6.101 1.00 0.96 H new ATOM 0 HE2 LYS A 27 5.257 -14.174 4.210 1.00 1.16 H new ATOM 0 HE3 LYS A 27 6.460 -12.901 4.244 1.00 1.16 H new ATOM 0 HZ1 LYS A 27 7.207 -14.844 5.430 1.00 1.67 H new ATOM 0 HZ2 LYS A 27 7.032 -13.539 6.502 1.00 1.67 H new ATOM 0 HZ3 LYS A 27 5.866 -14.773 6.469 1.00 1.67 H new ATOM 394 N LEU A 28 0.844 -9.064 5.692 1.00 0.37 N ATOM 395 CA LEU A 28 0.047 -8.006 6.317 1.00 0.37 C ATOM 396 C LEU A 28 0.759 -7.342 7.482 1.00 0.41 C ATOM 397 O LEU A 28 0.331 -6.309 7.995 1.00 0.55 O ATOM 398 CB LEU A 28 -1.350 -8.543 6.650 1.00 0.51 C ATOM 399 CG LEU A 28 -2.466 -7.527 6.909 1.00 0.47 C ATOM 400 CD1 LEU A 28 -3.775 -8.147 6.511 1.00 1.08 C ATOM 401 CD2 LEU A 28 -2.545 -7.121 8.376 1.00 0.99 C ATOM 0 H LEU A 28 0.659 -10.001 6.050 1.00 0.37 H new ATOM 0 HA LEU A 28 -0.084 -7.193 5.603 1.00 0.37 H new ATOM 0 HB2 LEU A 28 -1.666 -9.185 5.827 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -1.263 -9.176 7.533 1.00 0.51 H new ATOM 0 HG LEU A 28 -2.251 -6.632 6.325 1.00 0.47 H new ATOM 0 HD11 LEU A 28 -4.583 -7.437 6.689 1.00 1.08 H new ATOM 0 HD12 LEU A 28 -3.747 -8.408 5.453 1.00 1.08 H new ATOM 0 HD13 LEU A 28 -3.946 -9.047 7.102 1.00 1.08 H new ATOM 0 HD21 LEU A 28 -3.351 -6.399 8.511 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -2.741 -8.002 8.987 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -1.600 -6.671 8.680 1.00 0.99 H new ATOM 413 N ASP A 29 1.877 -7.850 7.820 1.00 0.41 N ATOM 414 CA ASP A 29 2.640 -7.289 8.894 1.00 0.51 C ATOM 415 C ASP A 29 3.697 -6.349 8.345 1.00 0.45 C ATOM 416 O ASP A 29 4.378 -5.659 9.088 1.00 0.63 O ATOM 417 CB ASP A 29 3.304 -8.392 9.689 1.00 0.66 C ATOM 418 CG ASP A 29 4.347 -9.170 8.899 1.00 1.43 C ATOM 419 OD1 ASP A 29 3.974 -10.071 8.108 1.00 1.81 O ATOM 420 OD2 ASP A 29 5.558 -8.879 9.045 1.00 2.11 O ATOM 0 H ASP A 29 2.300 -8.663 7.372 1.00 0.41 H new ATOM 0 HA ASP A 29 1.969 -6.731 9.547 1.00 0.51 H new ATOM 0 HB2 ASP A 29 3.777 -7.959 10.571 1.00 0.66 H new ATOM 0 HB3 ASP A 29 2.540 -9.083 10.044 1.00 0.66 H new ATOM 425 N LYS A 30 3.784 -6.293 7.040 1.00 0.31 N ATOM 426 CA LYS A 30 4.851 -5.556 6.358 1.00 0.30 C ATOM 427 C LYS A 30 4.655 -4.034 6.395 1.00 0.28 C ATOM 428 O LYS A 30 3.637 -3.511 5.919 1.00 0.35 O ATOM 429 CB LYS A 30 4.956 -6.052 4.927 1.00 0.33 C ATOM 430 CG LYS A 30 5.378 -7.507 4.814 1.00 0.37 C ATOM 431 CD LYS A 30 6.861 -7.697 5.072 1.00 0.38 C ATOM 432 CE LYS A 30 7.240 -9.169 5.018 1.00 0.48 C ATOM 433 NZ LYS A 30 8.688 -9.374 4.851 1.00 1.02 N ATOM 0 H LYS A 30 3.126 -6.751 6.410 1.00 0.31 H new ATOM 0 HA LYS A 30 5.781 -5.747 6.893 1.00 0.30 H new ATOM 0 HB2 LYS A 30 3.992 -5.924 4.436 1.00 0.33 H new ATOM 0 HB3 LYS A 30 5.673 -5.432 4.389 1.00 0.33 H new ATOM 0 HG2 LYS A 30 4.808 -8.105 5.525 1.00 0.37 H new ATOM 0 HG3 LYS A 30 5.134 -7.878 3.818 1.00 0.37 H new ATOM 0 HD2 LYS A 30 7.437 -7.142 4.331 1.00 0.38 H new ATOM 0 HD3 LYS A 30 7.119 -7.287 6.048 1.00 0.38 H new ATOM 0 HE2 LYS A 30 6.910 -9.659 5.934 1.00 0.48 H new ATOM 0 HE3 LYS A 30 6.711 -9.647 4.193 1.00 0.48 H new ATOM 0 HZ1 LYS A 30 8.927 -10.362 5.072 1.00 1.02 H new ATOM 0 HZ2 LYS A 30 8.957 -9.164 3.869 1.00 1.02 H new ATOM 0 HZ3 LYS A 30 9.205 -8.741 5.494 1.00 1.02 H new ATOM 447 N SER A 31 5.641 -3.326 6.936 1.00 0.26 N ATOM 448 CA SER A 31 5.587 -1.858 7.043 1.00 0.28 C ATOM 449 C SER A 31 6.212 -1.181 5.792 1.00 0.43 C ATOM 450 O SER A 31 6.870 -0.160 5.909 1.00 1.05 O ATOM 451 CB SER A 31 6.358 -1.412 8.306 1.00 0.28 C ATOM 452 OG SER A 31 5.821 -0.214 8.864 1.00 1.16 O ATOM 0 H SER A 31 6.494 -3.740 7.311 1.00 0.26 H new ATOM 0 HA SER A 31 4.542 -1.555 7.111 1.00 0.28 H new ATOM 0 HB2 SER A 31 6.323 -2.207 9.051 1.00 0.28 H new ATOM 0 HB3 SER A 31 7.407 -1.256 8.054 1.00 0.28 H new ATOM 0 HG SER A 31 5.114 0.131 8.280 1.00 1.16 H new ATOM 458 N PHE A 32 5.982 -1.762 4.606 1.00 0.26 N ATOM 459 CA PHE A 32 6.486 -1.223 3.325 1.00 0.25 C ATOM 460 C PHE A 32 7.984 -0.906 3.323 1.00 0.26 C ATOM 461 O PHE A 32 8.817 -1.818 3.229 1.00 0.32 O ATOM 462 CB PHE A 32 5.670 -0.021 2.827 1.00 0.32 C ATOM 463 CG PHE A 32 4.293 -0.369 2.370 1.00 0.26 C ATOM 464 CD1 PHE A 32 4.092 -1.134 1.240 1.00 0.33 C ATOM 465 CD2 PHE A 32 3.196 0.071 3.078 1.00 0.26 C ATOM 466 CE1 PHE A 32 2.816 -1.454 0.828 1.00 0.36 C ATOM 467 CE2 PHE A 32 1.921 -0.241 2.669 1.00 0.28 C ATOM 468 CZ PHE A 32 1.745 -1.022 1.505 1.00 0.32 C ATOM 0 H PHE A 32 5.441 -2.620 4.503 1.00 0.26 H new ATOM 0 HA PHE A 32 6.347 -2.041 2.618 1.00 0.25 H new ATOM 0 HB2 PHE A 32 5.601 0.715 3.628 1.00 0.32 H new ATOM 0 HB3 PHE A 32 6.206 0.453 2.004 1.00 0.32 H new ATOM 0 HD1 PHE A 32 4.942 -1.485 0.673 1.00 0.33 H new ATOM 0 HD2 PHE A 32 3.340 0.669 3.966 1.00 0.26 H new ATOM 0 HE1 PHE A 32 2.678 -2.062 -0.054 1.00 0.36 H new ATOM 0 HE2 PHE A 32 1.066 0.106 3.230 1.00 0.28 H new ATOM 0 HZ PHE A 32 0.751 -1.269 1.163 1.00 0.32 H new ATOM 478 N THR A 33 8.314 0.360 3.479 1.00 0.27 N ATOM 479 CA THR A 33 9.669 0.892 3.488 1.00 0.31 C ATOM 480 C THR A 33 10.516 0.499 4.708 1.00 0.33 C ATOM 481 O THR A 33 11.432 1.230 5.108 1.00 0.47 O ATOM 482 CB THR A 33 9.561 2.391 3.420 1.00 0.37 C ATOM 483 OG1 THR A 33 8.164 2.730 3.584 1.00 0.47 O ATOM 484 CG2 THR A 33 10.039 2.864 2.086 1.00 0.39 C ATOM 0 H THR A 33 7.610 1.086 3.610 1.00 0.27 H new ATOM 0 HA THR A 33 10.189 0.460 2.633 1.00 0.31 H new ATOM 0 HB THR A 33 10.166 2.861 4.195 1.00 0.37 H new ATOM 0 HG1 THR A 33 8.057 3.703 3.546 1.00 0.47 H new ATOM 0 HG21 THR A 33 9.961 3.950 2.036 1.00 0.39 H new ATOM 0 HG22 THR A 33 11.079 2.568 1.946 1.00 0.39 H new ATOM 0 HG23 THR A 33 9.426 2.420 1.301 1.00 0.39 H new ATOM 492 N ASP A 34 10.294 -0.674 5.207 1.00 0.34 N ATOM 493 CA ASP A 34 11.034 -1.174 6.327 1.00 0.39 C ATOM 494 C ASP A 34 11.286 -2.654 6.181 1.00 0.42 C ATOM 495 O ASP A 34 12.394 -3.068 5.878 1.00 0.57 O ATOM 496 CB ASP A 34 10.328 -0.871 7.651 1.00 0.43 C ATOM 497 CG ASP A 34 11.049 -1.492 8.829 1.00 0.59 C ATOM 498 OD1 ASP A 34 12.118 -0.993 9.208 1.00 0.72 O ATOM 499 OD2 ASP A 34 10.548 -2.481 9.402 1.00 0.73 O ATOM 0 H ASP A 34 9.590 -1.319 4.848 1.00 0.34 H new ATOM 0 HA ASP A 34 11.995 -0.659 6.343 1.00 0.39 H new ATOM 0 HB2 ASP A 34 10.266 0.208 7.791 1.00 0.43 H new ATOM 0 HB3 ASP A 34 9.306 -1.247 7.612 1.00 0.43 H new ATOM 504 N ASP A 35 10.241 -3.452 6.342 1.00 0.36 N ATOM 505 CA ASP A 35 10.397 -4.909 6.304 1.00 0.43 C ATOM 506 C ASP A 35 10.513 -5.415 4.872 1.00 0.44 C ATOM 507 O ASP A 35 11.304 -6.306 4.580 1.00 0.58 O ATOM 508 CB ASP A 35 9.244 -5.605 7.011 1.00 0.48 C ATOM 509 CG ASP A 35 9.671 -6.935 7.612 1.00 0.95 C ATOM 510 OD1 ASP A 35 10.335 -6.947 8.659 1.00 1.46 O ATOM 511 OD2 ASP A 35 9.348 -8.000 7.026 1.00 1.34 O ATOM 0 H ASP A 35 9.287 -3.127 6.498 1.00 0.36 H new ATOM 0 HA ASP A 35 11.321 -5.148 6.831 1.00 0.43 H new ATOM 0 HB2 ASP A 35 8.856 -4.958 7.798 1.00 0.48 H new ATOM 0 HB3 ASP A 35 8.431 -5.770 6.304 1.00 0.48 H new ATOM 516 N LEU A 36 9.709 -4.838 3.981 1.00 0.36 N ATOM 517 CA LEU A 36 9.776 -5.167 2.555 1.00 0.39 C ATOM 518 C LEU A 36 11.007 -4.519 1.976 1.00 0.46 C ATOM 519 O LEU A 36 11.839 -5.179 1.361 1.00 0.58 O ATOM 520 CB LEU A 36 8.543 -4.619 1.809 1.00 0.35 C ATOM 521 CG LEU A 36 7.188 -5.208 2.171 1.00 0.33 C ATOM 522 CD1 LEU A 36 6.078 -4.425 1.491 1.00 0.35 C ATOM 523 CD2 LEU A 36 7.120 -6.650 1.736 1.00 0.34 C ATOM 0 H LEU A 36 9.004 -4.141 4.219 1.00 0.36 H new ATOM 0 HA LEU A 36 9.807 -6.251 2.442 1.00 0.39 H new ATOM 0 HB2 LEU A 36 8.498 -3.543 1.977 1.00 0.35 H new ATOM 0 HB3 LEU A 36 8.701 -4.769 0.741 1.00 0.35 H new ATOM 0 HG LEU A 36 7.060 -5.148 3.252 1.00 0.33 H new ATOM 0 HD11 LEU A 36 5.113 -4.856 1.758 1.00 0.35 H new ATOM 0 HD12 LEU A 36 6.114 -3.385 1.817 1.00 0.35 H new ATOM 0 HD13 LEU A 36 6.210 -4.471 0.410 1.00 0.35 H new ATOM 0 HD21 LEU A 36 6.147 -7.064 1.999 1.00 0.34 H new ATOM 0 HD22 LEU A 36 7.261 -6.712 0.657 1.00 0.34 H new ATOM 0 HD23 LEU A 36 7.903 -7.219 2.237 1.00 0.34 H new ATOM 535 N ASP A 37 11.087 -3.213 2.230 1.00 0.41 N ATOM 536 CA ASP A 37 12.128 -2.305 1.777 1.00 0.52 C ATOM 537 C ASP A 37 11.850 -1.875 0.368 1.00 0.63 C ATOM 538 O ASP A 37 12.174 -2.555 -0.605 1.00 0.85 O ATOM 539 CB ASP A 37 13.562 -2.812 1.957 1.00 0.75 C ATOM 540 CG ASP A 37 14.559 -1.709 1.721 1.00 0.91 C ATOM 541 OD1 ASP A 37 14.732 -0.862 2.635 1.00 1.02 O ATOM 542 OD2 ASP A 37 15.184 -1.650 0.647 1.00 1.14 O ATOM 0 H ASP A 37 10.381 -2.737 2.792 1.00 0.41 H new ATOM 0 HA ASP A 37 12.083 -1.439 2.438 1.00 0.52 H new ATOM 0 HB2 ASP A 37 13.687 -3.210 2.964 1.00 0.75 H new ATOM 0 HB3 ASP A 37 13.751 -3.632 1.264 1.00 0.75 H new ATOM 547 N VAL A 38 11.177 -0.773 0.275 1.00 0.56 N ATOM 548 CA VAL A 38 10.758 -0.228 -0.982 1.00 0.80 C ATOM 549 C VAL A 38 11.830 0.757 -1.446 1.00 0.70 C ATOM 550 O VAL A 38 12.794 0.370 -2.098 1.00 0.96 O ATOM 551 CB VAL A 38 9.345 0.464 -0.827 1.00 1.06 C ATOM 552 CG1 VAL A 38 8.860 1.115 -2.123 1.00 0.89 C ATOM 553 CG2 VAL A 38 8.313 -0.555 -0.343 1.00 1.79 C ATOM 0 H VAL A 38 10.897 -0.215 1.082 1.00 0.56 H new ATOM 0 HA VAL A 38 10.646 -1.011 -1.732 1.00 0.80 H new ATOM 0 HB VAL A 38 9.460 1.259 -0.090 1.00 1.06 H new ATOM 0 HG11 VAL A 38 7.885 1.574 -1.957 1.00 0.89 H new ATOM 0 HG12 VAL A 38 9.572 1.879 -2.435 1.00 0.89 H new ATOM 0 HG13 VAL A 38 8.776 0.357 -2.902 1.00 0.89 H new ATOM 0 HG21 VAL A 38 7.343 -0.069 -0.239 1.00 1.79 H new ATOM 0 HG22 VAL A 38 8.237 -1.367 -1.066 1.00 1.79 H new ATOM 0 HG23 VAL A 38 8.623 -0.956 0.622 1.00 1.79 H new ATOM 563 N ASP A 39 11.658 1.989 -1.066 1.00 0.50 N ATOM 564 CA ASP A 39 12.544 3.089 -1.330 1.00 0.50 C ATOM 565 C ASP A 39 11.782 4.266 -0.853 1.00 0.53 C ATOM 566 O ASP A 39 10.574 4.151 -0.606 1.00 0.78 O ATOM 567 CB ASP A 39 12.854 3.299 -2.814 1.00 0.56 C ATOM 568 CG ASP A 39 14.027 4.225 -3.043 1.00 0.66 C ATOM 569 OD1 ASP A 39 15.190 3.762 -2.936 1.00 0.79 O ATOM 570 OD2 ASP A 39 13.819 5.401 -3.393 1.00 0.69 O ATOM 0 H ASP A 39 10.840 2.273 -0.527 1.00 0.50 H new ATOM 0 HA ASP A 39 13.507 2.916 -0.849 1.00 0.50 H new ATOM 0 HB2 ASP A 39 13.063 2.334 -3.277 1.00 0.56 H new ATOM 0 HB3 ASP A 39 11.973 3.706 -3.310 1.00 0.56 H new ATOM 575 N SER A 40 12.390 5.367 -0.810 1.00 0.59 N ATOM 576 CA SER A 40 11.777 6.506 -0.235 1.00 0.68 C ATOM 577 C SER A 40 10.992 7.239 -1.329 1.00 0.64 C ATOM 578 O SER A 40 9.918 7.772 -1.096 1.00 0.71 O ATOM 579 CB SER A 40 12.852 7.388 0.423 1.00 0.90 C ATOM 580 OG SER A 40 12.260 8.262 1.441 1.00 1.23 O ATOM 0 H SER A 40 13.332 5.521 -1.170 1.00 0.59 H new ATOM 0 HA SER A 40 11.074 6.226 0.550 1.00 0.68 H new ATOM 0 HB2 SER A 40 13.616 6.758 0.878 1.00 0.90 H new ATOM 0 HB3 SER A 40 13.348 7.992 -0.337 1.00 0.90 H new ATOM 585 N LEU A 41 11.485 7.165 -2.545 1.00 0.60 N ATOM 586 CA LEU A 41 10.845 7.852 -3.652 1.00 0.64 C ATOM 587 C LEU A 41 9.750 6.991 -4.258 1.00 0.54 C ATOM 588 O LEU A 41 8.689 7.487 -4.669 1.00 0.60 O ATOM 589 CB LEU A 41 11.871 8.235 -4.718 1.00 0.75 C ATOM 590 CG LEU A 41 12.986 9.181 -4.269 1.00 0.89 C ATOM 591 CD1 LEU A 41 13.937 9.442 -5.415 1.00 1.02 C ATOM 592 CD2 LEU A 41 12.408 10.493 -3.748 1.00 1.02 C ATOM 0 H LEU A 41 12.323 6.640 -2.795 1.00 0.60 H new ATOM 0 HA LEU A 41 10.392 8.765 -3.266 1.00 0.64 H new ATOM 0 HB2 LEU A 41 12.328 7.321 -5.098 1.00 0.75 H new ATOM 0 HB3 LEU A 41 11.343 8.698 -5.552 1.00 0.75 H new ATOM 0 HG LEU A 41 13.535 8.706 -3.456 1.00 0.89 H new ATOM 0 HD11 LEU A 41 14.727 10.117 -5.086 1.00 1.02 H new ATOM 0 HD12 LEU A 41 14.377 8.501 -5.744 1.00 1.02 H new ATOM 0 HD13 LEU A 41 13.393 9.897 -6.243 1.00 1.02 H new ATOM 0 HD21 LEU A 41 13.220 11.149 -3.435 1.00 1.02 H new ATOM 0 HD22 LEU A 41 11.834 10.977 -4.538 1.00 1.02 H new ATOM 0 HD23 LEU A 41 11.756 10.291 -2.898 1.00 1.02 H new ATOM 604 N SER A 42 9.974 5.694 -4.236 1.00 0.43 N ATOM 605 CA SER A 42 9.082 4.742 -4.832 1.00 0.38 C ATOM 606 C SER A 42 7.826 4.570 -3.977 1.00 0.30 C ATOM 607 O SER A 42 6.817 4.043 -4.429 1.00 0.33 O ATOM 608 CB SER A 42 9.839 3.439 -4.962 1.00 0.39 C ATOM 609 OG SER A 42 11.109 3.697 -5.528 1.00 1.02 O ATOM 0 H SER A 42 10.793 5.274 -3.796 1.00 0.43 H new ATOM 0 HA SER A 42 8.750 5.084 -5.812 1.00 0.38 H new ATOM 0 HB2 SER A 42 9.951 2.970 -3.984 1.00 0.39 H new ATOM 0 HB3 SER A 42 9.283 2.742 -5.588 1.00 0.39 H new ATOM 0 HG SER A 42 11.606 2.857 -5.614 1.00 1.02 H new ATOM 615 N MET A 43 7.894 5.060 -2.757 1.00 0.26 N ATOM 616 CA MET A 43 6.797 4.985 -1.828 1.00 0.26 C ATOM 617 C MET A 43 5.600 5.794 -2.324 1.00 0.25 C ATOM 618 O MET A 43 4.456 5.359 -2.238 1.00 0.26 O ATOM 619 CB MET A 43 7.247 5.498 -0.476 1.00 0.35 C ATOM 620 CG MET A 43 6.172 5.416 0.575 1.00 0.48 C ATOM 621 SD MET A 43 5.389 3.790 0.611 1.00 0.55 S ATOM 622 CE MET A 43 6.807 2.743 0.788 1.00 0.52 C ATOM 0 H MET A 43 8.722 5.525 -2.383 1.00 0.26 H new ATOM 0 HA MET A 43 6.485 3.944 -1.741 1.00 0.26 H new ATOM 0 HB2 MET A 43 8.113 4.924 -0.146 1.00 0.35 H new ATOM 0 HB3 MET A 43 7.570 6.534 -0.576 1.00 0.35 H new ATOM 0 HG2 MET A 43 6.603 5.633 1.552 1.00 0.48 H new ATOM 0 HG3 MET A 43 5.417 6.178 0.383 1.00 0.48 H new ATOM 0 HE1 MET A 43 6.874 2.073 -0.069 1.00 0.52 H new ATOM 0 HE2 MET A 43 7.707 3.355 0.841 1.00 0.52 H new ATOM 0 HE3 MET A 43 6.714 2.155 1.701 1.00 0.52 H new ATOM 632 N VAL A 44 5.880 6.943 -2.914 1.00 0.29 N ATOM 633 CA VAL A 44 4.837 7.821 -3.394 1.00 0.33 C ATOM 634 C VAL A 44 4.188 7.232 -4.643 1.00 0.26 C ATOM 635 O VAL A 44 3.025 7.479 -4.919 1.00 0.28 O ATOM 636 CB VAL A 44 5.351 9.269 -3.648 1.00 0.47 C ATOM 637 CG1 VAL A 44 4.211 10.210 -4.028 1.00 0.55 C ATOM 638 CG2 VAL A 44 6.069 9.793 -2.419 1.00 0.56 C ATOM 0 H VAL A 44 6.827 7.287 -3.071 1.00 0.29 H new ATOM 0 HA VAL A 44 4.082 7.898 -2.611 1.00 0.33 H new ATOM 0 HB VAL A 44 6.048 9.232 -4.485 1.00 0.47 H new ATOM 0 HG11 VAL A 44 4.607 11.211 -4.198 1.00 0.55 H new ATOM 0 HG12 VAL A 44 3.731 9.851 -4.938 1.00 0.55 H new ATOM 0 HG13 VAL A 44 3.480 10.241 -3.220 1.00 0.55 H new ATOM 0 HG21 VAL A 44 6.424 10.806 -2.609 1.00 0.56 H new ATOM 0 HG22 VAL A 44 5.382 9.802 -1.573 1.00 0.56 H new ATOM 0 HG23 VAL A 44 6.918 9.148 -2.191 1.00 0.56 H new ATOM 648 N GLU A 45 4.922 6.372 -5.337 1.00 0.24 N ATOM 649 CA GLU A 45 4.412 5.747 -6.527 1.00 0.22 C ATOM 650 C GLU A 45 3.381 4.707 -6.109 1.00 0.19 C ATOM 651 O GLU A 45 2.368 4.517 -6.775 1.00 0.21 O ATOM 652 CB GLU A 45 5.554 5.100 -7.299 1.00 0.29 C ATOM 653 CG GLU A 45 6.714 6.043 -7.593 1.00 0.47 C ATOM 654 CD GLU A 45 6.323 7.218 -8.455 1.00 1.18 C ATOM 655 OE1 GLU A 45 5.924 8.279 -7.906 1.00 2.08 O ATOM 656 OE2 GLU A 45 6.428 7.113 -9.681 1.00 1.25 O ATOM 0 H GLU A 45 5.872 6.098 -5.087 1.00 0.24 H new ATOM 0 HA GLU A 45 3.943 6.484 -7.179 1.00 0.22 H new ATOM 0 HB2 GLU A 45 5.927 4.248 -6.731 1.00 0.29 H new ATOM 0 HB3 GLU A 45 5.168 4.710 -8.241 1.00 0.29 H new ATOM 0 HG2 GLU A 45 7.121 6.411 -6.652 1.00 0.47 H new ATOM 0 HG3 GLU A 45 7.509 5.486 -8.088 1.00 0.47 H new ATOM 663 N VAL A 46 3.651 4.059 -4.964 1.00 0.20 N ATOM 664 CA VAL A 46 2.726 3.106 -4.360 1.00 0.22 C ATOM 665 C VAL A 46 1.429 3.833 -4.048 1.00 0.25 C ATOM 666 O VAL A 46 0.356 3.342 -4.364 1.00 0.31 O ATOM 667 CB VAL A 46 3.317 2.487 -3.054 1.00 0.27 C ATOM 668 CG1 VAL A 46 2.345 1.497 -2.418 1.00 0.52 C ATOM 669 CG2 VAL A 46 4.647 1.803 -3.337 1.00 0.49 C ATOM 0 H VAL A 46 4.516 4.185 -4.438 1.00 0.20 H new ATOM 0 HA VAL A 46 2.549 2.288 -5.058 1.00 0.22 H new ATOM 0 HB VAL A 46 3.482 3.303 -2.350 1.00 0.27 H new ATOM 0 HG11 VAL A 46 2.787 1.085 -1.511 1.00 0.52 H new ATOM 0 HG12 VAL A 46 1.416 2.009 -2.168 1.00 0.52 H new ATOM 0 HG13 VAL A 46 2.137 0.689 -3.120 1.00 0.52 H new ATOM 0 HG21 VAL A 46 5.042 1.379 -2.414 1.00 0.49 H new ATOM 0 HG22 VAL A 46 4.499 1.008 -4.068 1.00 0.49 H new ATOM 0 HG23 VAL A 46 5.354 2.532 -3.732 1.00 0.49 H new ATOM 679 N VAL A 47 1.559 5.014 -3.443 1.00 0.25 N ATOM 680 CA VAL A 47 0.424 5.898 -3.149 1.00 0.28 C ATOM 681 C VAL A 47 -0.384 6.144 -4.433 1.00 0.27 C ATOM 682 O VAL A 47 -1.540 5.730 -4.523 1.00 0.30 O ATOM 683 CB VAL A 47 0.936 7.260 -2.605 1.00 0.31 C ATOM 684 CG1 VAL A 47 -0.214 8.228 -2.360 1.00 0.38 C ATOM 685 CG2 VAL A 47 1.742 7.060 -1.335 1.00 0.32 C ATOM 0 H VAL A 47 2.458 5.389 -3.140 1.00 0.25 H new ATOM 0 HA VAL A 47 -0.207 5.422 -2.399 1.00 0.28 H new ATOM 0 HB VAL A 47 1.585 7.697 -3.364 1.00 0.31 H new ATOM 0 HG11 VAL A 47 0.179 9.171 -1.980 1.00 0.38 H new ATOM 0 HG12 VAL A 47 -0.745 8.407 -3.295 1.00 0.38 H new ATOM 0 HG13 VAL A 47 -0.900 7.800 -1.629 1.00 0.38 H new ATOM 0 HG21 VAL A 47 2.092 8.026 -0.970 1.00 0.32 H new ATOM 0 HG22 VAL A 47 1.115 6.591 -0.577 1.00 0.32 H new ATOM 0 HG23 VAL A 47 2.599 6.420 -1.545 1.00 0.32 H new ATOM 695 N VAL A 48 0.262 6.786 -5.416 1.00 0.25 N ATOM 696 CA VAL A 48 -0.346 7.097 -6.731 1.00 0.28 C ATOM 697 C VAL A 48 -1.077 5.871 -7.324 1.00 0.28 C ATOM 698 O VAL A 48 -2.260 5.959 -7.721 1.00 0.31 O ATOM 699 CB VAL A 48 0.738 7.592 -7.744 1.00 0.35 C ATOM 700 CG1 VAL A 48 0.133 7.861 -9.119 1.00 0.56 C ATOM 701 CG2 VAL A 48 1.418 8.852 -7.231 1.00 0.58 C ATOM 0 H VAL A 48 1.226 7.109 -5.328 1.00 0.25 H new ATOM 0 HA VAL A 48 -1.075 7.890 -6.565 1.00 0.28 H new ATOM 0 HB VAL A 48 1.479 6.798 -7.841 1.00 0.35 H new ATOM 0 HG11 VAL A 48 0.913 8.203 -9.799 1.00 0.56 H new ATOM 0 HG12 VAL A 48 -0.310 6.944 -9.507 1.00 0.56 H new ATOM 0 HG13 VAL A 48 -0.637 8.628 -9.034 1.00 0.56 H new ATOM 0 HG21 VAL A 48 2.168 9.179 -7.951 1.00 0.58 H new ATOM 0 HG22 VAL A 48 0.675 9.638 -7.099 1.00 0.58 H new ATOM 0 HG23 VAL A 48 1.899 8.643 -6.275 1.00 0.58 H new ATOM 711 N ALA A 49 -0.378 4.748 -7.392 1.00 0.29 N ATOM 712 CA ALA A 49 -0.933 3.525 -7.939 1.00 0.34 C ATOM 713 C ALA A 49 -2.106 3.009 -7.108 1.00 0.36 C ATOM 714 O ALA A 49 -3.096 2.559 -7.662 1.00 0.42 O ATOM 715 CB ALA A 49 0.139 2.455 -8.070 1.00 0.38 C ATOM 0 H ALA A 49 0.586 4.662 -7.070 1.00 0.29 H new ATOM 0 HA ALA A 49 -1.314 3.761 -8.933 1.00 0.34 H new ATOM 0 HB1 ALA A 49 -0.301 1.547 -8.482 1.00 0.38 H new ATOM 0 HB2 ALA A 49 0.928 2.809 -8.734 1.00 0.38 H new ATOM 0 HB3 ALA A 49 0.560 2.240 -7.088 1.00 0.38 H new ATOM 721 N ALA A 50 -2.006 3.105 -5.787 1.00 0.34 N ATOM 722 CA ALA A 50 -3.055 2.627 -4.886 1.00 0.37 C ATOM 723 C ALA A 50 -4.359 3.384 -5.103 1.00 0.36 C ATOM 724 O ALA A 50 -5.437 2.773 -5.184 1.00 0.38 O ATOM 725 CB ALA A 50 -2.621 2.723 -3.430 1.00 0.38 C ATOM 0 H ALA A 50 -1.202 3.513 -5.310 1.00 0.34 H new ATOM 0 HA ALA A 50 -3.228 1.577 -5.121 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.423 2.360 -2.787 1.00 0.38 H new ATOM 0 HB2 ALA A 50 -1.729 2.116 -3.275 1.00 0.38 H new ATOM 0 HB3 ALA A 50 -2.400 3.762 -3.184 1.00 0.38 H new ATOM 731 N GLU A 51 -4.254 4.701 -5.248 1.00 0.36 N ATOM 732 CA GLU A 51 -5.405 5.572 -5.481 1.00 0.39 C ATOM 733 C GLU A 51 -6.172 5.127 -6.722 1.00 0.42 C ATOM 734 O GLU A 51 -7.403 5.184 -6.780 1.00 0.53 O ATOM 735 CB GLU A 51 -4.935 6.994 -5.693 1.00 0.37 C ATOM 736 CG GLU A 51 -4.106 7.567 -4.569 1.00 0.47 C ATOM 737 CD GLU A 51 -3.591 8.944 -4.913 1.00 0.94 C ATOM 738 OE1 GLU A 51 -2.585 9.054 -5.645 1.00 1.36 O ATOM 739 OE2 GLU A 51 -4.218 9.949 -4.522 1.00 1.11 O ATOM 0 H GLU A 51 -3.364 5.198 -5.207 1.00 0.36 H new ATOM 0 HA GLU A 51 -6.058 5.514 -4.610 1.00 0.39 H new ATOM 0 HB2 GLU A 51 -4.351 7.034 -6.612 1.00 0.37 H new ATOM 0 HB3 GLU A 51 -5.807 7.630 -5.842 1.00 0.37 H new ATOM 0 HG2 GLU A 51 -4.707 7.618 -3.661 1.00 0.47 H new ATOM 0 HG3 GLU A 51 -3.266 6.904 -4.359 1.00 0.47 H new ATOM 746 N GLU A 52 -5.429 4.672 -7.695 1.00 0.40 N ATOM 747 CA GLU A 52 -5.974 4.223 -8.944 1.00 0.48 C ATOM 748 C GLU A 52 -6.462 2.768 -8.857 1.00 0.43 C ATOM 749 O GLU A 52 -7.593 2.467 -9.208 1.00 0.55 O ATOM 750 CB GLU A 52 -4.905 4.345 -10.021 1.00 0.61 C ATOM 751 CG GLU A 52 -5.343 3.876 -11.385 1.00 0.77 C ATOM 752 CD GLU A 52 -4.226 3.918 -12.375 1.00 1.23 C ATOM 753 OE1 GLU A 52 -3.496 2.912 -12.505 1.00 2.09 O ATOM 754 OE2 GLU A 52 -4.052 4.962 -13.041 1.00 1.49 O ATOM 0 H GLU A 52 -4.413 4.603 -7.639 1.00 0.40 H new ATOM 0 HA GLU A 52 -6.834 4.846 -9.191 1.00 0.48 H new ATOM 0 HB2 GLU A 52 -4.593 5.387 -10.091 1.00 0.61 H new ATOM 0 HB3 GLU A 52 -4.031 3.770 -9.715 1.00 0.61 H new ATOM 0 HG2 GLU A 52 -5.726 2.858 -11.313 1.00 0.77 H new ATOM 0 HG3 GLU A 52 -6.164 4.501 -11.737 1.00 0.77 H new ATOM 761 N ARG A 53 -5.620 1.899 -8.324 1.00 0.34 N ATOM 762 CA ARG A 53 -5.849 0.453 -8.325 1.00 0.34 C ATOM 763 C ARG A 53 -7.063 0.104 -7.508 1.00 0.31 C ATOM 764 O ARG A 53 -7.843 -0.778 -7.865 1.00 0.44 O ATOM 765 CB ARG A 53 -4.617 -0.267 -7.744 1.00 0.40 C ATOM 766 CG ARG A 53 -4.631 -1.788 -7.874 1.00 0.53 C ATOM 767 CD ARG A 53 -4.554 -2.197 -9.328 1.00 0.70 C ATOM 768 NE ARG A 53 -4.500 -3.647 -9.515 1.00 1.27 N ATOM 769 CZ ARG A 53 -3.871 -4.259 -10.523 1.00 1.88 C ATOM 770 NH1 ARG A 53 -2.940 -3.611 -11.230 1.00 2.23 N ATOM 771 NH2 ARG A 53 -4.105 -5.548 -10.757 1.00 2.75 N ATOM 0 H ARG A 53 -4.748 2.174 -7.872 1.00 0.34 H new ATOM 0 HA ARG A 53 -6.015 0.131 -9.353 1.00 0.34 H new ATOM 0 HB2 ARG A 53 -3.725 0.116 -8.240 1.00 0.40 H new ATOM 0 HB3 ARG A 53 -4.530 -0.009 -6.688 1.00 0.40 H new ATOM 0 HG2 ARG A 53 -3.790 -2.213 -7.326 1.00 0.53 H new ATOM 0 HG3 ARG A 53 -5.540 -2.189 -7.425 1.00 0.53 H new ATOM 0 HD2 ARG A 53 -5.421 -1.801 -9.857 1.00 0.70 H new ATOM 0 HD3 ARG A 53 -3.671 -1.745 -9.780 1.00 0.70 H new ATOM 0 HE ARG A 53 -4.976 -4.232 -8.828 1.00 1.27 H new ATOM 0 HH11 ARG A 53 -2.707 -2.645 -11.001 1.00 2.23 H new ATOM 0 HH12 ARG A 53 -2.463 -4.083 -11.998 1.00 2.23 H new ATOM 0 HH21 ARG A 53 -4.761 -6.062 -10.169 1.00 2.75 H new ATOM 0 HH22 ARG A 53 -3.629 -6.022 -11.525 1.00 2.75 H new ATOM 785 N PHE A 54 -7.223 0.805 -6.429 1.00 0.25 N ATOM 786 CA PHE A 54 -8.282 0.541 -5.500 1.00 0.31 C ATOM 787 C PHE A 54 -9.441 1.517 -5.695 1.00 0.32 C ATOM 788 O PHE A 54 -10.498 1.372 -5.062 1.00 0.36 O ATOM 789 CB PHE A 54 -7.739 0.666 -4.085 1.00 0.38 C ATOM 790 CG PHE A 54 -6.644 -0.308 -3.714 1.00 0.38 C ATOM 791 CD1 PHE A 54 -5.358 -0.125 -4.166 1.00 0.62 C ATOM 792 CD2 PHE A 54 -6.915 -1.425 -2.943 1.00 0.69 C ATOM 793 CE1 PHE A 54 -4.371 -1.029 -3.855 1.00 0.63 C ATOM 794 CE2 PHE A 54 -5.933 -2.324 -2.634 1.00 0.73 C ATOM 795 CZ PHE A 54 -4.628 -2.044 -2.979 1.00 0.46 C ATOM 0 H PHE A 54 -6.619 1.583 -6.164 1.00 0.25 H new ATOM 0 HA PHE A 54 -8.658 -0.468 -5.672 1.00 0.31 H new ATOM 0 HB2 PHE A 54 -7.360 1.679 -3.949 1.00 0.38 H new ATOM 0 HB3 PHE A 54 -8.565 0.538 -3.386 1.00 0.38 H new ATOM 0 HD1 PHE A 54 -5.122 0.738 -4.771 1.00 0.62 H new ATOM 0 HD2 PHE A 54 -7.919 -1.589 -2.580 1.00 0.69 H new ATOM 0 HE1 PHE A 54 -3.393 -0.937 -4.303 1.00 0.63 H new ATOM 0 HE2 PHE A 54 -6.177 -3.245 -2.125 1.00 0.73 H new ATOM 0 HZ PHE A 54 -3.817 -2.622 -2.561 1.00 0.46 H new ATOM 805 N ASP A 55 -9.218 2.520 -6.560 1.00 0.38 N ATOM 806 CA ASP A 55 -10.202 3.600 -6.874 1.00 0.45 C ATOM 807 C ASP A 55 -10.522 4.471 -5.673 1.00 0.50 C ATOM 808 O ASP A 55 -11.465 5.253 -5.696 1.00 0.89 O ATOM 809 CB ASP A 55 -11.503 3.075 -7.512 1.00 0.51 C ATOM 810 CG ASP A 55 -11.323 2.604 -8.926 1.00 1.10 C ATOM 811 OD1 ASP A 55 -11.346 3.425 -9.842 1.00 1.24 O ATOM 812 OD2 ASP A 55 -11.130 1.378 -9.148 1.00 2.02 O ATOM 0 H ASP A 55 -8.342 2.616 -7.074 1.00 0.38 H new ATOM 0 HA ASP A 55 -9.700 4.219 -7.617 1.00 0.45 H new ATOM 0 HB2 ASP A 55 -11.889 2.253 -6.909 1.00 0.51 H new ATOM 0 HB3 ASP A 55 -12.254 3.865 -7.492 1.00 0.51 H new ATOM 817 N VAL A 56 -9.716 4.370 -4.658 1.00 0.40 N ATOM 818 CA VAL A 56 -9.903 5.141 -3.464 1.00 0.48 C ATOM 819 C VAL A 56 -8.821 6.195 -3.385 1.00 0.67 C ATOM 820 O VAL A 56 -7.635 5.890 -3.466 1.00 1.61 O ATOM 821 CB VAL A 56 -9.929 4.237 -2.188 1.00 0.50 C ATOM 822 CG1 VAL A 56 -8.699 3.358 -2.071 1.00 1.07 C ATOM 823 CG2 VAL A 56 -10.113 5.071 -0.929 1.00 1.21 C ATOM 0 H VAL A 56 -8.907 3.749 -4.634 1.00 0.40 H new ATOM 0 HA VAL A 56 -10.875 5.632 -3.505 1.00 0.48 H new ATOM 0 HB VAL A 56 -10.787 3.574 -2.296 1.00 0.50 H new ATOM 0 HG11 VAL A 56 -8.770 2.752 -1.168 1.00 1.07 H new ATOM 0 HG12 VAL A 56 -8.634 2.706 -2.942 1.00 1.07 H new ATOM 0 HG13 VAL A 56 -7.808 3.984 -2.019 1.00 1.07 H new ATOM 0 HG21 VAL A 56 -10.127 4.416 -0.058 1.00 1.21 H new ATOM 0 HG22 VAL A 56 -9.289 5.779 -0.838 1.00 1.21 H new ATOM 0 HG23 VAL A 56 -11.055 5.617 -0.988 1.00 1.21 H new ATOM 833 N LYS A 57 -9.242 7.421 -3.294 1.00 0.51 N ATOM 834 CA LYS A 57 -8.341 8.546 -3.251 1.00 0.49 C ATOM 835 C LYS A 57 -7.610 8.575 -1.921 1.00 0.40 C ATOM 836 O LYS A 57 -8.188 8.912 -0.880 1.00 0.52 O ATOM 837 CB LYS A 57 -9.115 9.862 -3.475 1.00 0.67 C ATOM 838 CG LYS A 57 -8.252 11.124 -3.485 1.00 1.22 C ATOM 839 CD LYS A 57 -7.246 11.090 -4.618 1.00 1.26 C ATOM 840 CE LYS A 57 -6.367 12.333 -4.647 1.00 1.28 C ATOM 841 NZ LYS A 57 -7.144 13.574 -4.850 1.00 1.67 N ATOM 0 H LYS A 57 -10.228 7.676 -3.247 1.00 0.51 H new ATOM 0 HA LYS A 57 -7.607 8.441 -4.050 1.00 0.49 H new ATOM 0 HB2 LYS A 57 -9.647 9.796 -4.424 1.00 0.67 H new ATOM 0 HB3 LYS A 57 -9.868 9.961 -2.693 1.00 0.67 H new ATOM 0 HG2 LYS A 57 -8.889 12.003 -3.587 1.00 1.22 H new ATOM 0 HG3 LYS A 57 -7.729 11.218 -2.533 1.00 1.22 H new ATOM 0 HD2 LYS A 57 -6.617 10.205 -4.516 1.00 1.26 H new ATOM 0 HD3 LYS A 57 -7.774 10.999 -5.567 1.00 1.26 H new ATOM 0 HE2 LYS A 57 -5.814 12.404 -3.711 1.00 1.28 H new ATOM 0 HE3 LYS A 57 -5.631 12.235 -5.445 1.00 1.28 H new ATOM 0 HZ1 LYS A 57 -6.494 14.365 -5.031 1.00 1.67 H new ATOM 0 HZ2 LYS A 57 -7.780 13.456 -5.664 1.00 1.67 H new ATOM 0 HZ3 LYS A 57 -7.705 13.775 -3.998 1.00 1.67 H new ATOM 855 N ILE A 58 -6.375 8.172 -1.948 1.00 0.37 N ATOM 856 CA ILE A 58 -5.538 8.209 -0.782 1.00 0.33 C ATOM 857 C ILE A 58 -4.306 8.989 -1.148 1.00 0.32 C ATOM 858 O ILE A 58 -3.334 8.414 -1.610 1.00 0.35 O ATOM 859 CB ILE A 58 -5.065 6.811 -0.329 1.00 0.33 C ATOM 860 CG1 ILE A 58 -6.196 5.797 -0.400 1.00 0.39 C ATOM 861 CG2 ILE A 58 -4.529 6.895 1.108 1.00 0.38 C ATOM 862 CD1 ILE A 58 -5.746 4.383 -0.148 1.00 0.49 C ATOM 0 H ILE A 58 -5.916 7.806 -2.782 1.00 0.37 H new ATOM 0 HA ILE A 58 -6.117 8.649 0.030 1.00 0.33 H new ATOM 0 HB ILE A 58 -4.273 6.480 -1.001 1.00 0.33 H new ATOM 0 HG12 ILE A 58 -6.960 6.063 0.331 1.00 0.39 H new ATOM 0 HG13 ILE A 58 -6.663 5.852 -1.383 1.00 0.39 H new ATOM 0 HG21 ILE A 58 -4.194 5.909 1.430 1.00 0.38 H new ATOM 0 HG22 ILE A 58 -3.692 7.592 1.144 1.00 0.38 H new ATOM 0 HG23 ILE A 58 -5.320 7.244 1.772 1.00 0.38 H new ATOM 0 HD11 ILE A 58 -6.602 3.712 -0.214 1.00 0.49 H new ATOM 0 HD12 ILE A 58 -5.004 4.099 -0.894 1.00 0.49 H new ATOM 0 HD13 ILE A 58 -5.305 4.313 0.847 1.00 0.49 H new ATOM 874 N PRO A 59 -4.338 10.303 -1.019 1.00 0.39 N ATOM 875 CA PRO A 59 -3.193 11.113 -1.356 1.00 0.44 C ATOM 876 C PRO A 59 -2.093 10.921 -0.323 1.00 0.37 C ATOM 877 O PRO A 59 -2.368 10.421 0.792 1.00 0.39 O ATOM 878 CB PRO A 59 -3.744 12.539 -1.311 1.00 0.62 C ATOM 879 CG PRO A 59 -4.899 12.475 -0.379 1.00 0.57 C ATOM 880 CD PRO A 59 -5.475 11.102 -0.525 1.00 0.50 C ATOM 0 HA PRO A 59 -2.752 10.863 -2.321 1.00 0.44 H new ATOM 0 HB2 PRO A 59 -2.990 13.243 -0.958 1.00 0.62 H new ATOM 0 HB3 PRO A 59 -4.054 12.874 -2.301 1.00 0.62 H new ATOM 0 HG2 PRO A 59 -4.582 12.657 0.648 1.00 0.57 H new ATOM 0 HG3 PRO A 59 -5.640 13.236 -0.624 1.00 0.57 H new ATOM 0 HD2 PRO A 59 -5.851 10.721 0.425 1.00 0.50 H new ATOM 0 HD3 PRO A 59 -6.309 11.089 -1.226 1.00 0.50 H new ATOM 888 N ASP A 60 -0.864 11.315 -0.674 1.00 0.39 N ATOM 889 CA ASP A 60 0.305 11.211 0.225 1.00 0.46 C ATOM 890 C ASP A 60 -0.004 11.771 1.619 1.00 0.50 C ATOM 891 O ASP A 60 0.490 11.270 2.612 1.00 0.63 O ATOM 892 CB ASP A 60 1.560 11.906 -0.365 1.00 0.64 C ATOM 893 CG ASP A 60 1.420 13.402 -0.516 1.00 1.34 C ATOM 894 OD1 ASP A 60 0.890 13.859 -1.539 1.00 2.00 O ATOM 895 OD2 ASP A 60 1.831 14.154 0.378 1.00 1.93 O ATOM 0 H ASP A 60 -0.645 11.715 -1.586 1.00 0.39 H new ATOM 0 HA ASP A 60 0.525 10.148 0.321 1.00 0.46 H new ATOM 0 HB2 ASP A 60 2.415 11.694 0.277 1.00 0.64 H new ATOM 0 HB3 ASP A 60 1.778 11.472 -1.341 1.00 0.64 H new ATOM 900 N ASP A 61 -0.878 12.774 1.671 1.00 0.51 N ATOM 901 CA ASP A 61 -1.321 13.389 2.920 1.00 0.63 C ATOM 902 C ASP A 61 -2.015 12.368 3.856 1.00 0.62 C ATOM 903 O ASP A 61 -1.635 12.233 5.022 1.00 0.74 O ATOM 904 CB ASP A 61 -2.264 14.548 2.617 1.00 0.74 C ATOM 905 CG ASP A 61 -2.709 15.283 3.852 1.00 1.36 C ATOM 906 OD1 ASP A 61 -1.999 16.214 4.288 1.00 1.65 O ATOM 907 OD2 ASP A 61 -3.785 14.968 4.387 1.00 2.09 O ATOM 0 H ASP A 61 -1.302 13.186 0.840 1.00 0.51 H new ATOM 0 HA ASP A 61 -0.438 13.759 3.440 1.00 0.63 H new ATOM 0 HB2 ASP A 61 -1.767 15.247 1.944 1.00 0.74 H new ATOM 0 HB3 ASP A 61 -3.140 14.168 2.092 1.00 0.74 H new ATOM 912 N ASP A 62 -3.001 11.631 3.331 1.00 0.57 N ATOM 913 CA ASP A 62 -3.743 10.603 4.119 1.00 0.65 C ATOM 914 C ASP A 62 -2.888 9.404 4.333 1.00 0.53 C ATOM 915 O ASP A 62 -2.988 8.713 5.350 1.00 0.59 O ATOM 916 CB ASP A 62 -5.035 10.145 3.424 1.00 0.80 C ATOM 917 CG ASP A 62 -6.177 11.122 3.476 1.00 0.98 C ATOM 918 OD1 ASP A 62 -6.170 12.104 2.730 1.00 1.58 O ATOM 919 OD2 ASP A 62 -7.136 10.894 4.267 1.00 1.54 O ATOM 0 H ASP A 62 -3.314 11.717 2.364 1.00 0.57 H new ATOM 0 HA ASP A 62 -4.005 11.073 5.067 1.00 0.65 H new ATOM 0 HB2 ASP A 62 -4.809 9.931 2.379 1.00 0.80 H new ATOM 0 HB3 ASP A 62 -5.359 9.209 3.878 1.00 0.80 H new ATOM 924 N VAL A 63 -2.037 9.173 3.378 1.00 0.42 N ATOM 925 CA VAL A 63 -1.090 8.094 3.405 1.00 0.39 C ATOM 926 C VAL A 63 -0.150 8.197 4.620 1.00 0.44 C ATOM 927 O VAL A 63 0.347 7.207 5.104 1.00 0.50 O ATOM 928 CB VAL A 63 -0.340 8.006 2.050 1.00 0.41 C ATOM 929 CG1 VAL A 63 0.976 7.284 2.141 1.00 0.69 C ATOM 930 CG2 VAL A 63 -1.201 7.313 1.031 1.00 0.59 C ATOM 0 H VAL A 63 -1.979 9.744 2.535 1.00 0.42 H new ATOM 0 HA VAL A 63 -1.626 7.154 3.532 1.00 0.39 H new ATOM 0 HB VAL A 63 -0.130 9.033 1.752 1.00 0.41 H new ATOM 0 HG11 VAL A 63 1.446 7.259 1.158 1.00 0.69 H new ATOM 0 HG12 VAL A 63 1.628 7.804 2.843 1.00 0.69 H new ATOM 0 HG13 VAL A 63 0.808 6.265 2.489 1.00 0.69 H new ATOM 0 HG21 VAL A 63 -0.667 7.255 0.082 1.00 0.59 H new ATOM 0 HG22 VAL A 63 -1.436 6.306 1.377 1.00 0.59 H new ATOM 0 HG23 VAL A 63 -2.125 7.874 0.894 1.00 0.59 H new ATOM 940 N LYS A 64 -0.006 9.397 5.163 1.00 0.49 N ATOM 941 CA LYS A 64 0.844 9.625 6.332 1.00 0.63 C ATOM 942 C LYS A 64 0.264 9.030 7.634 1.00 0.64 C ATOM 943 O LYS A 64 0.882 9.114 8.693 1.00 0.85 O ATOM 944 CB LYS A 64 1.181 11.099 6.512 1.00 0.76 C ATOM 945 CG LYS A 64 1.868 11.707 5.310 1.00 0.76 C ATOM 946 CD LYS A 64 2.347 13.146 5.528 1.00 1.04 C ATOM 947 CE LYS A 64 1.227 14.166 5.794 1.00 1.55 C ATOM 948 NZ LYS A 64 0.639 14.096 7.156 1.00 2.44 N ATOM 0 H LYS A 64 -0.469 10.236 4.813 1.00 0.49 H new ATOM 0 HA LYS A 64 1.770 9.087 6.128 1.00 0.63 H new ATOM 0 HB2 LYS A 64 0.264 11.652 6.716 1.00 0.76 H new ATOM 0 HB3 LYS A 64 1.823 11.214 7.385 1.00 0.76 H new ATOM 0 HG2 LYS A 64 2.723 11.087 5.041 1.00 0.76 H new ATOM 0 HG3 LYS A 64 1.181 11.688 4.464 1.00 0.76 H new ATOM 0 HD2 LYS A 64 3.039 13.160 6.370 1.00 1.04 H new ATOM 0 HD3 LYS A 64 2.908 13.464 4.649 1.00 1.04 H new ATOM 0 HE2 LYS A 64 1.622 15.169 5.634 1.00 1.55 H new ATOM 0 HE3 LYS A 64 0.434 14.015 5.062 1.00 1.55 H new ATOM 0 HZ1 LYS A 64 -0.318 13.693 7.101 1.00 2.44 H new ATOM 0 HZ2 LYS A 64 1.234 13.494 7.760 1.00 2.44 H new ATOM 0 HZ3 LYS A 64 0.589 15.052 7.562 1.00 2.44 H new ATOM 962 N ASN A 65 -0.908 8.441 7.543 1.00 0.51 N ATOM 963 CA ASN A 65 -1.570 7.842 8.679 1.00 0.57 C ATOM 964 C ASN A 65 -1.482 6.345 8.493 1.00 0.50 C ATOM 965 O ASN A 65 -1.718 5.568 9.406 1.00 0.66 O ATOM 966 CB ASN A 65 -3.046 8.300 8.743 1.00 0.65 C ATOM 967 CG ASN A 65 -3.814 7.776 9.962 1.00 1.37 C ATOM 968 OD1 ASN A 65 -3.243 7.537 11.036 1.00 1.93 O ATOM 969 ND2 ASN A 65 -5.116 7.632 9.817 1.00 1.94 N ATOM 0 H ASN A 65 -1.432 8.364 6.671 1.00 0.51 H new ATOM 0 HA ASN A 65 -1.098 8.144 9.614 1.00 0.57 H new ATOM 0 HB2 ASN A 65 -3.077 9.390 8.749 1.00 0.65 H new ATOM 0 HB3 ASN A 65 -3.556 7.972 7.837 1.00 0.65 H new ATOM 0 HD21 ASN A 65 -5.685 7.315 10.602 1.00 1.94 H new ATOM 0 HD22 ASN A 65 -5.555 7.837 8.919 1.00 1.94 H new ATOM 976 N LEU A 66 -1.077 5.966 7.292 1.00 0.42 N ATOM 977 CA LEU A 66 -0.907 4.599 6.914 1.00 0.43 C ATOM 978 C LEU A 66 0.559 4.302 7.080 1.00 0.66 C ATOM 979 O LEU A 66 1.402 5.187 6.911 1.00 1.67 O ATOM 980 CB LEU A 66 -1.300 4.383 5.440 1.00 0.41 C ATOM 981 CG LEU A 66 -2.685 4.881 4.989 1.00 0.38 C ATOM 982 CD1 LEU A 66 -2.902 4.558 3.531 1.00 0.45 C ATOM 983 CD2 LEU A 66 -3.798 4.273 5.815 1.00 0.39 C ATOM 0 H LEU A 66 -0.856 6.626 6.546 1.00 0.42 H new ATOM 0 HA LEU A 66 -1.536 3.950 7.524 1.00 0.43 H new ATOM 0 HB2 LEU A 66 -0.549 4.870 4.818 1.00 0.41 H new ATOM 0 HB3 LEU A 66 -1.243 3.315 5.231 1.00 0.41 H new ATOM 0 HG LEU A 66 -2.709 5.961 5.136 1.00 0.38 H new ATOM 0 HD11 LEU A 66 -3.885 4.914 3.222 1.00 0.45 H new ATOM 0 HD12 LEU A 66 -2.134 5.047 2.932 1.00 0.45 H new ATOM 0 HD13 LEU A 66 -2.845 3.479 3.385 1.00 0.45 H new ATOM 0 HD21 LEU A 66 -4.759 4.650 5.465 1.00 0.39 H new ATOM 0 HD22 LEU A 66 -3.775 3.188 5.714 1.00 0.39 H new ATOM 0 HD23 LEU A 66 -3.663 4.542 6.862 1.00 0.39 H new ATOM 995 N LYS A 67 0.867 3.113 7.446 1.00 0.54 N ATOM 996 CA LYS A 67 2.260 2.742 7.671 1.00 0.48 C ATOM 997 C LYS A 67 2.563 1.278 7.371 1.00 0.44 C ATOM 998 O LYS A 67 3.723 0.857 7.368 1.00 0.58 O ATOM 999 CB LYS A 67 2.716 3.181 9.078 1.00 0.60 C ATOM 1000 CG LYS A 67 1.677 2.992 10.189 1.00 0.99 C ATOM 1001 CD LYS A 67 1.369 1.525 10.444 1.00 1.79 C ATOM 1002 CE LYS A 67 0.385 1.329 11.576 1.00 2.52 C ATOM 1003 NZ LYS A 67 0.866 1.881 12.867 1.00 3.18 N ATOM 0 H LYS A 67 0.192 2.364 7.602 1.00 0.54 H new ATOM 0 HA LYS A 67 2.858 3.289 6.942 1.00 0.48 H new ATOM 0 HB2 LYS A 67 3.613 2.622 9.343 1.00 0.60 H new ATOM 0 HB3 LYS A 67 2.996 4.234 9.040 1.00 0.60 H new ATOM 0 HG2 LYS A 67 2.043 3.450 11.108 1.00 0.99 H new ATOM 0 HG3 LYS A 67 0.759 3.512 9.918 1.00 0.99 H new ATOM 0 HD2 LYS A 67 0.966 1.078 9.535 1.00 1.79 H new ATOM 0 HD3 LYS A 67 2.294 0.998 10.676 1.00 1.79 H new ATOM 0 HE2 LYS A 67 -0.560 1.804 11.314 1.00 2.52 H new ATOM 0 HE3 LYS A 67 0.184 0.264 11.695 1.00 2.52 H new ATOM 0 HZ1 LYS A 67 0.245 1.558 13.636 1.00 3.18 H new ATOM 0 HZ2 LYS A 67 1.837 1.553 13.045 1.00 3.18 H new ATOM 0 HZ3 LYS A 67 0.854 2.920 12.826 1.00 3.18 H new ATOM 1017 N THR A 68 1.536 0.502 7.140 1.00 0.36 N ATOM 1018 CA THR A 68 1.707 -0.863 6.775 1.00 0.32 C ATOM 1019 C THR A 68 0.752 -1.207 5.680 1.00 0.30 C ATOM 1020 O THR A 68 -0.138 -0.413 5.341 1.00 0.35 O ATOM 1021 CB THR A 68 1.465 -1.853 7.945 1.00 0.35 C ATOM 1022 OG1 THR A 68 0.216 -1.574 8.579 1.00 0.51 O ATOM 1023 CG2 THR A 68 2.581 -1.841 8.960 1.00 0.34 C ATOM 0 H THR A 68 0.564 0.806 7.202 1.00 0.36 H new ATOM 0 HA THR A 68 2.746 -0.966 6.461 1.00 0.32 H new ATOM 0 HB THR A 68 1.440 -2.854 7.514 1.00 0.35 H new ATOM 0 HG1 THR A 68 0.074 -2.206 9.314 1.00 0.51 H new ATOM 0 HG21 THR A 68 2.357 -2.552 9.755 1.00 0.34 H new ATOM 0 HG22 THR A 68 3.517 -2.120 8.475 1.00 0.34 H new ATOM 0 HG23 THR A 68 2.676 -0.841 9.384 1.00 0.34 H new ATOM 1031 N VAL A 69 0.911 -2.385 5.164 1.00 0.27 N ATOM 1032 CA VAL A 69 0.008 -2.958 4.189 1.00 0.26 C ATOM 1033 C VAL A 69 -1.401 -3.078 4.790 1.00 0.27 C ATOM 1034 O VAL A 69 -2.388 -2.669 4.178 1.00 0.34 O ATOM 1035 CB VAL A 69 0.524 -4.343 3.765 1.00 0.28 C ATOM 1036 CG1 VAL A 69 1.672 -4.218 2.787 1.00 0.29 C ATOM 1037 CG2 VAL A 69 1.020 -5.074 4.966 1.00 0.35 C ATOM 0 H VAL A 69 1.689 -2.998 5.409 1.00 0.27 H new ATOM 0 HA VAL A 69 -0.039 -2.311 3.313 1.00 0.26 H new ATOM 0 HB VAL A 69 -0.298 -4.879 3.292 1.00 0.28 H new ATOM 0 HG11 VAL A 69 2.018 -5.212 2.503 1.00 0.29 H new ATOM 0 HG12 VAL A 69 1.336 -3.683 1.898 1.00 0.29 H new ATOM 0 HG13 VAL A 69 2.490 -3.669 3.254 1.00 0.29 H new ATOM 0 HG21 VAL A 69 1.386 -6.056 4.668 1.00 0.35 H new ATOM 0 HG22 VAL A 69 1.830 -4.509 5.427 1.00 0.35 H new ATOM 0 HG23 VAL A 69 0.207 -5.192 5.682 1.00 0.35 H new ATOM 1047 N GLY A 70 -1.472 -3.636 5.988 1.00 0.26 N ATOM 1048 CA GLY A 70 -2.719 -3.772 6.686 1.00 0.30 C ATOM 1049 C GLY A 70 -3.332 -2.438 7.038 1.00 0.28 C ATOM 1050 O GLY A 70 -4.542 -2.310 7.034 1.00 0.30 O ATOM 0 H GLY A 70 -0.665 -4.003 6.493 1.00 0.26 H new ATOM 0 HA2 GLY A 70 -3.417 -4.338 6.069 1.00 0.30 H new ATOM 0 HA3 GLY A 70 -2.561 -4.348 7.598 1.00 0.30 H new ATOM 1054 N ASP A 71 -2.495 -1.431 7.314 1.00 0.29 N ATOM 1055 CA ASP A 71 -3.006 -0.107 7.675 1.00 0.32 C ATOM 1056 C ASP A 71 -3.633 0.521 6.456 1.00 0.27 C ATOM 1057 O ASP A 71 -4.720 1.085 6.526 1.00 0.29 O ATOM 1058 CB ASP A 71 -1.903 0.809 8.193 1.00 0.46 C ATOM 1059 CG ASP A 71 -2.448 1.933 9.032 1.00 1.01 C ATOM 1060 OD1 ASP A 71 -2.962 2.901 8.452 1.00 1.19 O ATOM 1061 OD2 ASP A 71 -2.383 1.876 10.241 1.00 1.79 O ATOM 0 H ASP A 71 -1.478 -1.506 7.295 1.00 0.29 H new ATOM 0 HA ASP A 71 -3.738 -0.233 8.473 1.00 0.32 H new ATOM 0 HB2 ASP A 71 -1.196 0.226 8.784 1.00 0.46 H new ATOM 0 HB3 ASP A 71 -1.350 1.222 7.350 1.00 0.46 H new ATOM 1066 N ALA A 72 -2.938 0.384 5.315 1.00 0.26 N ATOM 1067 CA ALA A 72 -3.446 0.860 4.037 1.00 0.26 C ATOM 1068 C ALA A 72 -4.783 0.200 3.772 1.00 0.25 C ATOM 1069 O ALA A 72 -5.774 0.876 3.520 1.00 0.26 O ATOM 1070 CB ALA A 72 -2.460 0.550 2.920 1.00 0.29 C ATOM 0 H ALA A 72 -2.019 -0.056 5.262 1.00 0.26 H new ATOM 0 HA ALA A 72 -3.574 1.942 4.071 1.00 0.26 H new ATOM 0 HB1 ALA A 72 -2.858 0.914 1.972 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -1.509 1.041 3.127 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -2.306 -0.527 2.859 1.00 0.29 H new ATOM 1076 N THR A 73 -4.794 -1.124 3.852 1.00 0.25 N ATOM 1077 CA THR A 73 -5.991 -1.921 3.789 1.00 0.26 C ATOM 1078 C THR A 73 -7.082 -1.389 4.740 1.00 0.28 C ATOM 1079 O THR A 73 -8.184 -1.229 4.325 1.00 0.31 O ATOM 1080 CB THR A 73 -5.646 -3.366 4.154 1.00 0.27 C ATOM 1081 OG1 THR A 73 -4.658 -3.836 3.238 1.00 0.28 O ATOM 1082 CG2 THR A 73 -6.874 -4.261 4.083 1.00 0.28 C ATOM 0 H THR A 73 -3.945 -1.678 3.965 1.00 0.25 H new ATOM 0 HA THR A 73 -6.386 -1.869 2.774 1.00 0.26 H new ATOM 0 HB THR A 73 -5.271 -3.396 5.177 1.00 0.27 H new ATOM 0 HG1 THR A 73 -3.768 -3.576 3.555 1.00 0.28 H new ATOM 0 HG21 THR A 73 -6.596 -5.281 4.348 1.00 0.28 H new ATOM 0 HG22 THR A 73 -7.630 -3.898 4.780 1.00 0.28 H new ATOM 0 HG23 THR A 73 -7.277 -4.246 3.070 1.00 0.28 H new ATOM 1090 N LYS A 74 -6.750 -1.108 5.987 1.00 0.29 N ATOM 1091 CA LYS A 74 -7.711 -0.610 6.986 1.00 0.34 C ATOM 1092 C LYS A 74 -8.372 0.713 6.526 1.00 0.31 C ATOM 1093 O LYS A 74 -9.503 1.028 6.912 1.00 0.37 O ATOM 1094 CB LYS A 74 -7.004 -0.425 8.344 1.00 0.41 C ATOM 1095 CG LYS A 74 -7.919 -0.086 9.515 1.00 0.58 C ATOM 1096 CD LYS A 74 -8.937 -1.192 9.758 1.00 1.60 C ATOM 1097 CE LYS A 74 -9.791 -0.919 10.991 1.00 2.24 C ATOM 1098 NZ LYS A 74 -10.583 0.328 10.880 1.00 2.93 N ATOM 0 H LYS A 74 -5.803 -1.216 6.349 1.00 0.29 H new ATOM 0 HA LYS A 74 -8.505 -1.348 7.096 1.00 0.34 H new ATOM 0 HB2 LYS A 74 -6.463 -1.341 8.581 1.00 0.41 H new ATOM 0 HB3 LYS A 74 -6.262 0.367 8.243 1.00 0.41 H new ATOM 0 HG2 LYS A 74 -7.322 0.066 10.414 1.00 0.58 H new ATOM 0 HG3 LYS A 74 -8.438 0.851 9.315 1.00 0.58 H new ATOM 0 HD2 LYS A 74 -9.582 -1.290 8.885 1.00 1.60 H new ATOM 0 HD3 LYS A 74 -8.418 -2.143 9.879 1.00 1.60 H new ATOM 0 HE2 LYS A 74 -10.466 -1.759 11.152 1.00 2.24 H new ATOM 0 HE3 LYS A 74 -9.146 -0.857 11.867 1.00 2.24 H new ATOM 0 HZ1 LYS A 74 -11.218 0.410 11.699 1.00 2.93 H new ATOM 0 HZ2 LYS A 74 -9.941 1.146 10.857 1.00 2.93 H new ATOM 0 HZ3 LYS A 74 -11.146 0.305 10.006 1.00 2.93 H new ATOM 1112 N TYR A 75 -7.674 1.460 5.701 1.00 0.26 N ATOM 1113 CA TYR A 75 -8.194 2.692 5.147 1.00 0.25 C ATOM 1114 C TYR A 75 -9.040 2.354 3.917 1.00 0.23 C ATOM 1115 O TYR A 75 -10.193 2.771 3.798 1.00 0.29 O ATOM 1116 CB TYR A 75 -7.024 3.609 4.754 1.00 0.29 C ATOM 1117 CG TYR A 75 -7.403 5.001 4.275 1.00 0.30 C ATOM 1118 CD1 TYR A 75 -7.761 5.240 2.954 1.00 0.36 C ATOM 1119 CD2 TYR A 75 -7.384 6.078 5.146 1.00 0.41 C ATOM 1120 CE1 TYR A 75 -8.094 6.505 2.523 1.00 0.42 C ATOM 1121 CE2 TYR A 75 -7.714 7.347 4.717 1.00 0.47 C ATOM 1122 CZ TYR A 75 -8.067 7.552 3.410 1.00 0.45 C ATOM 1123 OH TYR A 75 -8.401 8.811 2.985 1.00 0.53 O ATOM 0 H TYR A 75 -6.729 1.231 5.394 1.00 0.26 H new ATOM 0 HA TYR A 75 -8.811 3.209 5.882 1.00 0.25 H new ATOM 0 HB2 TYR A 75 -6.362 3.710 5.614 1.00 0.29 H new ATOM 0 HB3 TYR A 75 -6.452 3.118 3.967 1.00 0.29 H new ATOM 0 HD1 TYR A 75 -7.778 4.419 2.252 1.00 0.36 H new ATOM 0 HD2 TYR A 75 -7.106 5.922 6.178 1.00 0.41 H new ATOM 0 HE1 TYR A 75 -8.375 6.672 1.494 1.00 0.42 H new ATOM 0 HE2 TYR A 75 -7.694 8.176 5.409 1.00 0.47 H new ATOM 0 HH TYR A 75 -8.094 9.470 3.642 1.00 0.53 H new ATOM 1133 N ILE A 76 -8.450 1.579 3.025 1.00 0.22 N ATOM 1134 CA ILE A 76 -9.059 1.157 1.779 1.00 0.23 C ATOM 1135 C ILE A 76 -10.327 0.357 2.029 1.00 0.24 C ATOM 1136 O ILE A 76 -11.340 0.662 1.463 1.00 0.27 O ATOM 1137 CB ILE A 76 -8.064 0.320 0.946 1.00 0.22 C ATOM 1138 CG1 ILE A 76 -6.807 1.143 0.660 1.00 0.23 C ATOM 1139 CG2 ILE A 76 -8.712 -0.115 -0.359 1.00 0.25 C ATOM 1140 CD1 ILE A 76 -5.689 0.369 0.004 1.00 0.25 C ATOM 0 H ILE A 76 -7.506 1.216 3.153 1.00 0.22 H new ATOM 0 HA ILE A 76 -9.325 2.054 1.220 1.00 0.23 H new ATOM 0 HB ILE A 76 -7.786 -0.569 1.512 1.00 0.22 H new ATOM 0 HG12 ILE A 76 -7.076 1.983 0.019 1.00 0.23 H new ATOM 0 HG13 ILE A 76 -6.441 1.562 1.597 1.00 0.23 H new ATOM 0 HG21 ILE A 76 -8.002 -0.705 -0.939 1.00 0.25 H new ATOM 0 HG22 ILE A 76 -9.594 -0.718 -0.144 1.00 0.25 H new ATOM 0 HG23 ILE A 76 -9.005 0.765 -0.931 1.00 0.25 H new ATOM 0 HD11 ILE A 76 -4.838 1.029 -0.162 1.00 0.25 H new ATOM 0 HD12 ILE A 76 -5.388 -0.455 0.651 1.00 0.25 H new ATOM 0 HD13 ILE A 76 -6.033 -0.027 -0.951 1.00 0.25 H new ATOM 1152 N LEU A 77 -10.238 -0.658 2.867 1.00 0.24 N ATOM 1153 CA LEU A 77 -11.366 -1.531 3.237 1.00 0.29 C ATOM 1154 C LEU A 77 -12.567 -0.723 3.675 1.00 0.34 C ATOM 1155 O LEU A 77 -13.695 -1.015 3.288 1.00 0.43 O ATOM 1156 CB LEU A 77 -10.944 -2.443 4.398 1.00 0.30 C ATOM 1157 CG LEU A 77 -12.012 -3.358 4.976 1.00 0.40 C ATOM 1158 CD1 LEU A 77 -12.450 -4.391 3.959 1.00 0.88 C ATOM 1159 CD2 LEU A 77 -11.520 -4.011 6.254 1.00 1.15 C ATOM 0 H LEU A 77 -9.365 -0.915 3.327 1.00 0.24 H new ATOM 0 HA LEU A 77 -11.638 -2.119 2.360 1.00 0.29 H new ATOM 0 HB2 LEU A 77 -10.114 -3.062 4.059 1.00 0.30 H new ATOM 0 HB3 LEU A 77 -10.564 -1.814 5.203 1.00 0.30 H new ATOM 0 HG LEU A 77 -12.885 -2.754 5.224 1.00 0.40 H new ATOM 0 HD11 LEU A 77 -13.214 -5.032 4.398 1.00 0.88 H new ATOM 0 HD12 LEU A 77 -12.858 -3.888 3.082 1.00 0.88 H new ATOM 0 HD13 LEU A 77 -11.593 -4.997 3.664 1.00 0.88 H new ATOM 0 HD21 LEU A 77 -12.298 -4.662 6.653 1.00 1.15 H new ATOM 0 HD22 LEU A 77 -10.628 -4.600 6.042 1.00 1.15 H new ATOM 0 HD23 LEU A 77 -11.280 -3.241 6.987 1.00 1.15 H new ATOM 1171 N ASP A 78 -12.291 0.306 4.432 1.00 0.32 N ATOM 1172 CA ASP A 78 -13.332 1.139 5.013 1.00 0.39 C ATOM 1173 C ASP A 78 -13.888 2.087 3.973 1.00 0.41 C ATOM 1174 O ASP A 78 -15.099 2.242 3.822 1.00 0.50 O ATOM 1175 CB ASP A 78 -12.751 1.939 6.168 1.00 0.45 C ATOM 1176 CG ASP A 78 -13.800 2.692 6.950 1.00 0.57 C ATOM 1177 OD1 ASP A 78 -14.469 2.099 7.819 1.00 0.67 O ATOM 1178 OD2 ASP A 78 -13.993 3.889 6.685 1.00 0.64 O ATOM 0 H ASP A 78 -11.342 0.597 4.668 1.00 0.32 H new ATOM 0 HA ASP A 78 -14.138 0.499 5.374 1.00 0.39 H new ATOM 0 HB2 ASP A 78 -12.220 1.264 6.839 1.00 0.45 H new ATOM 0 HB3 ASP A 78 -12.017 2.646 5.780 1.00 0.45 H new ATOM 1183 N HIS A 79 -12.986 2.700 3.256 1.00 0.37 N ATOM 1184 CA HIS A 79 -13.310 3.676 2.240 1.00 0.43 C ATOM 1185 C HIS A 79 -13.934 3.067 0.983 1.00 0.51 C ATOM 1186 O HIS A 79 -15.076 3.389 0.652 1.00 0.91 O ATOM 1187 CB HIS A 79 -12.068 4.496 1.898 1.00 0.48 C ATOM 1188 CG HIS A 79 -11.942 5.774 2.665 1.00 0.83 C ATOM 1189 ND1 HIS A 79 -12.216 6.996 2.112 1.00 1.18 N ATOM 1190 CD2 HIS A 79 -11.540 6.022 3.934 1.00 1.15 C ATOM 1191 CE1 HIS A 79 -11.987 7.941 2.997 1.00 1.53 C ATOM 1192 NE2 HIS A 79 -11.579 7.378 4.113 1.00 1.52 N ATOM 0 H HIS A 79 -11.985 2.535 3.360 1.00 0.37 H new ATOM 0 HA HIS A 79 -14.077 4.329 2.657 1.00 0.43 H new ATOM 0 HB2 HIS A 79 -11.183 3.887 2.082 1.00 0.48 H new ATOM 0 HB3 HIS A 79 -12.081 4.725 0.832 1.00 0.48 H new ATOM 0 HD2 HIS A 79 -11.244 5.287 4.668 1.00 1.15 H new ATOM 0 HE1 HIS A 79 -12.113 9.001 2.835 1.00 1.53 H new ATOM 0 HE2 HIS A 79 -11.332 7.871 4.971 1.00 1.52 H new ATOM 1201 N GLN A 80 -13.197 2.153 0.342 1.00 0.41 N ATOM 1202 CA GLN A 80 -13.545 1.521 -0.957 1.00 0.55 C ATOM 1203 C GLN A 80 -14.160 2.461 -1.977 1.00 0.62 C ATOM 1204 O GLN A 80 -15.375 2.686 -1.972 1.00 0.89 O ATOM 1205 CB GLN A 80 -14.407 0.296 -0.787 1.00 0.87 C ATOM 1206 CG GLN A 80 -13.704 -0.880 -0.159 1.00 0.64 C ATOM 1207 CD GLN A 80 -12.509 -1.358 -0.964 1.00 0.49 C ATOM 1208 OE1 GLN A 80 -11.526 -1.860 -0.283 1.00 0.57 O flip ATOM 1209 NE2 GLN A 80 -12.465 -1.252 -2.188 1.00 0.51 N flip ATOM 0 H GLN A 80 -12.311 1.815 0.717 1.00 0.41 H new ATOM 0 HA GLN A 80 -12.581 1.219 -1.366 1.00 0.55 H new ATOM 0 HB2 GLN A 80 -15.270 0.557 -0.175 1.00 0.87 H new ATOM 0 HB3 GLN A 80 -14.788 -0.003 -1.763 1.00 0.87 H new ATOM 0 HG2 GLN A 80 -13.374 -0.606 0.843 1.00 0.64 H new ATOM 0 HG3 GLN A 80 -14.412 -1.702 -0.047 1.00 0.64 H new ATOM 0 HE21 GLN A 80 -13.255 -0.853 -2.694 1.00 0.51 H new ATOM 0 HE22 GLN A 80 -11.638 -1.563 -2.697 1.00 0.51 H new ATOM 1218 N ALA A 81 -13.317 2.975 -2.845 1.00 0.68 N ATOM 1219 CA ALA A 81 -13.692 3.894 -3.905 1.00 0.96 C ATOM 1220 C ALA A 81 -14.449 5.101 -3.360 1.00 1.47 C ATOM 1221 O ALA A 81 -15.678 5.205 -3.555 1.00 1.72 O ATOM 1222 CB ALA A 81 -14.479 3.179 -5.006 1.00 1.11 C ATOM 1223 OXT ALA A 81 -13.835 5.932 -2.672 1.00 2.36 O ATOM 0 H ALA A 81 -12.320 2.760 -2.835 1.00 0.68 H new ATOM 0 HA ALA A 81 -12.773 4.271 -4.354 1.00 0.96 H new ATOM 0 HB1 ALA A 81 -14.745 3.893 -5.785 1.00 1.11 H new ATOM 0 HB2 ALA A 81 -13.866 2.386 -5.435 1.00 1.11 H new ATOM 0 HB3 ALA A 81 -15.386 2.748 -4.583 1.00 1.11 H new TER 1229 ALA A 81 HETATM 1230 C1 SHW A 101 4.781 6.297 4.034 1.00 0.93 C HETATM 1231 O1 SHW A 101 5.949 5.987 3.755 1.00 1.70 O HETATM 1232 S1 SHW A 101 4.295 7.613 5.097 1.00 1.36 S HETATM 1233 C2 SHW A 101 3.608 5.552 3.416 1.00 0.71 C HETATM 1234 C3 SHW A 101 3.315 4.151 4.010 1.00 0.77 C HETATM 1235 O3 SHW A 101 4.448 3.270 3.830 1.00 1.17 O HETATM 1236 C4 SHW A 101 2.081 3.547 3.300 1.00 0.78 C HETATM 1237 C5 SHW A 101 2.265 3.376 1.786 1.00 0.80 C HETATM 1238 C6 SHW A 101 1.037 2.806 1.084 1.00 0.80 C HETATM 1239 C7 SHW A 101 -0.146 3.749 1.144 1.00 0.89 C HETATM 1240 C8 SHW A 101 -1.300 3.165 0.362 1.00 0.85 C HETATM 1241 O23 SHW A 101 13.926 9.937 0.654 1.00 2.15 O HETATM 1242 P24 SHW A 101 12.874 9.686 1.670 1.00 1.48 P HETATM 1243 O26 SHW A 101 13.218 9.822 3.121 1.00 2.11 O HETATM 1244 O27 SHW A 101 11.667 10.627 1.399 1.00 1.55 O HETATM 1245 C28 SHW A 101 11.071 10.590 0.068 1.00 2.06 C HETATM 1246 C29 SHW A 101 9.830 11.462 0.002 1.00 2.78 C HETATM 1247 C30 SHW A 101 10.286 12.901 0.089 1.00 3.46 C HETATM 1248 C31 SHW A 101 9.127 11.237 -1.335 1.00 3.50 C HETATM 1249 C32 SHW A 101 8.817 11.151 1.199 1.00 2.71 C HETATM 1250 O33 SHW A 101 7.615 11.893 1.006 1.00 3.03 O HETATM 1251 C34 SHW A 101 8.390 9.682 1.283 1.00 2.54 C HETATM 1252 O35 SHW A 101 7.254 9.364 0.920 1.00 2.73 O HETATM 1253 N36 SHW A 101 9.256 8.825 1.774 1.00 2.45 N HETATM 1254 C37 SHW A 101 9.006 7.378 1.942 1.00 2.39 C HETATM 1255 C38 SHW A 101 9.584 6.798 3.246 1.00 2.30 C HETATM 1256 C39 SHW A 101 8.891 7.316 4.516 1.00 1.73 C HETATM 1257 O40 SHW A 101 9.394 7.175 5.638 1.00 2.01 O HETATM 1258 N41 SHW A 101 7.739 7.924 4.309 1.00 1.26 N HETATM 1259 C42 SHW A 101 6.892 8.506 5.318 1.00 1.07 C HETATM 1260 C43 SHW A 101 5.501 8.848 4.783 1.00 1.20 C HETATM 0 HO33 SHW A 101 6.861 11.275 0.905 1.00 3.03 H new HETATM 0 HN41 SHW A 101 7.418 7.988 3.343 1.00 1.26 H new HETATM 0 HN36 SHW A 101 10.167 9.184 2.060 1.00 2.45 H new HETATM 0 H43A SHW A 101 5.567 9.013 3.708 1.00 1.20 H new HETATM 0 H42A SHW A 101 6.797 7.812 6.153 1.00 1.07 H new HETATM 0 H38A SHW A 101 9.503 5.711 3.217 1.00 2.30 H new HETATM 0 H37A SHW A 101 7.931 7.199 1.920 1.00 2.39 H new HETATM 0 H31B SHW A 101 9.802 11.500 -2.150 1.00 3.50 H new HETATM 0 H31A SHW A 101 8.842 10.189 -1.424 1.00 3.50 H new HETATM 0 H30B SHW A 101 10.815 13.059 1.029 1.00 3.46 H new HETATM 0 H30A SHW A 101 10.953 13.122 -0.744 1.00 3.46 H new HETATM 0 H28A SHW A 101 11.798 10.930 -0.669 1.00 2.06 H new HETATM 0 HO3 SHW A 101 4.797 3.368 2.919 1.00 1.17 H new HETATM 0 H8B SHW A 101 -1.001 3.024 -0.677 1.00 0.85 H new HETATM 0 H8A SHW A 101 -1.581 2.204 0.792 1.00 0.85 H new HETATM 0 H8 SHW A 101 -2.151 3.845 0.406 1.00 0.85 H new HETATM 0 H7A SHW A 101 -0.442 3.912 2.180 1.00 0.89 H new HETATM 0 H7 SHW A 101 0.129 4.721 0.734 1.00 0.89 H new HETATM 0 H6A SHW A 101 1.280 2.597 0.042 1.00 0.80 H new HETATM 0 H6 SHW A 101 0.766 1.856 1.544 1.00 0.80 H new HETATM 0 H5A SHW A 101 2.509 4.343 1.346 1.00 0.80 H new HETATM 0 H5 SHW A 101 3.116 2.719 1.603 1.00 0.80 H new HETATM 0 H4A SHW A 101 1.857 2.576 3.742 1.00 0.78 H new HETATM 0 H43 SHW A 101 5.171 9.786 5.230 1.00 1.20 H new HETATM 0 H42 SHW A 101 7.362 9.410 5.706 1.00 1.07 H new HETATM 0 H4 SHW A 101 1.218 4.187 3.483 1.00 0.78 H new HETATM 0 H38 SHW A 101 10.646 7.037 3.300 1.00 2.30 H new HETATM 0 H37 SHW A 101 9.436 6.843 1.095 1.00 2.39 H new HETATM 0 H32 SHW A 101 9.353 11.419 2.110 1.00 2.71 H new HETATM 0 H31 SHW A 101 8.235 11.861 -1.387 1.00 3.50 H new HETATM 0 H30 SHW A 101 9.419 13.561 0.045 1.00 3.46 H new HETATM 0 H3 SHW A 101 3.122 4.257 5.078 1.00 0.77 H new HETATM 0 H2A SHW A 101 2.714 6.166 3.523 1.00 0.71 H new HETATM 0 H28 SHW A 101 10.812 9.563 -0.190 1.00 2.06 H new HETATM 0 H2 SHW A 101 3.793 5.442 2.347 1.00 0.71 H new