USER MOD reduce.3.24.130724 H: found=0, std=0, add=642, rem=0, adj=12 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 Single : A 1 ALA N :NH3+ 140:sc= 0.126 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.00412 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.185 F(o=-1.6,f=-0.19) USER MOD Single : A 16 ASN : amide:sc= -5.68! C(o=-5.7!,f=-5.9!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 148:sc= 1.35 (180deg=0.843) USER MOD Single : A 31 SER OG : rot 180:sc= -0.555 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0685 USER MOD Single : A 42 SER OG : rot -120:sc= 0.0268 USER MOD Single : A 43 MET CE :methyl -176:sc= -4.4 (180deg=-4.61) 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= 1.02 K(o=1,f=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 THR OG1 : rot -90:sc= -1.43 USER MOD Single : A 73 THR OG1 : rot 78:sc= 1.19 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot -27:sc= 0.00397 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=-0.0076) USER MOD Single : A 80 GLN : amide:sc= 1.32 K(o=1.3,f=-5.3!) USER MOD Single : A 101 SXH O33 : rot -140:sc= -0.0854 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.549 -9.882 3.883 1.00 1.43 N ATOM 2 CA ALA A 1 13.014 -8.717 3.205 1.00 0.89 C ATOM 3 C ALA A 1 11.561 -8.968 2.895 1.00 0.84 C ATOM 4 O ALA A 1 11.142 -10.124 2.758 1.00 1.31 O ATOM 5 CB ALA A 1 13.800 -8.427 1.937 1.00 1.02 C ATOM 0 H1 ALA A 1 14.510 -10.076 3.535 1.00 1.43 H new ATOM 0 H2 ALA A 1 13.581 -9.703 4.907 1.00 1.43 H new ATOM 0 H3 ALA A 1 12.940 -10.704 3.694 1.00 1.43 H new ATOM 0 HA ALA A 1 13.102 -7.842 3.848 1.00 0.89 H new ATOM 0 HB1 ALA A 1 13.383 -7.549 1.443 1.00 1.02 H new ATOM 0 HB2 ALA A 1 14.843 -8.239 2.191 1.00 1.02 H new ATOM 0 HB3 ALA A 1 13.738 -9.284 1.267 1.00 1.02 H new ATOM 13 N ALA A 2 10.791 -7.915 2.814 1.00 0.70 N ATOM 14 CA ALA A 2 9.394 -8.022 2.553 1.00 0.62 C ATOM 15 C ALA A 2 9.156 -8.457 1.132 1.00 0.65 C ATOM 16 O ALA A 2 9.711 -7.897 0.186 1.00 0.87 O ATOM 17 CB ALA A 2 8.675 -6.732 2.855 1.00 0.59 C ATOM 0 H ALA A 2 11.124 -6.958 2.929 1.00 0.70 H new ATOM 0 HA ALA A 2 8.985 -8.783 3.218 1.00 0.62 H new ATOM 0 HB1 ALA A 2 7.612 -6.850 2.645 1.00 0.59 H new ATOM 0 HB2 ALA A 2 8.811 -6.477 3.906 1.00 0.59 H new ATOM 0 HB3 ALA A 2 9.082 -5.935 2.233 1.00 0.59 H new ATOM 23 N THR A 3 8.333 -9.429 1.001 1.00 0.51 N ATOM 24 CA THR A 3 8.042 -10.050 -0.233 1.00 0.54 C ATOM 25 C THR A 3 6.590 -9.798 -0.541 1.00 0.42 C ATOM 26 O THR A 3 6.002 -8.926 0.087 1.00 0.37 O ATOM 27 CB THR A 3 8.316 -11.548 -0.100 1.00 0.64 C ATOM 28 OG1 THR A 3 7.656 -12.026 1.095 1.00 0.63 O ATOM 29 CG2 THR A 3 9.796 -11.809 0.032 1.00 0.82 C ATOM 0 H THR A 3 7.822 -9.831 1.787 1.00 0.51 H new ATOM 0 HA THR A 3 8.659 -9.653 -1.039 1.00 0.54 H new ATOM 0 HB THR A 3 7.945 -12.060 -0.988 1.00 0.64 H new ATOM 0 HG1 THR A 3 7.819 -12.987 1.197 1.00 0.63 H new ATOM 0 HG21 THR A 3 9.969 -12.881 0.125 1.00 0.82 H new ATOM 0 HG22 THR A 3 10.312 -11.434 -0.852 1.00 0.82 H new ATOM 0 HG23 THR A 3 10.177 -11.301 0.918 1.00 0.82 H new ATOM 37 N GLN A 4 5.990 -10.569 -1.442 1.00 0.44 N ATOM 38 CA GLN A 4 4.580 -10.403 -1.767 1.00 0.42 C ATOM 39 C GLN A 4 3.745 -10.505 -0.509 1.00 0.38 C ATOM 40 O GLN A 4 3.064 -9.571 -0.156 1.00 0.38 O ATOM 41 CB GLN A 4 4.131 -11.422 -2.856 1.00 0.52 C ATOM 42 CG GLN A 4 2.660 -11.328 -3.337 1.00 0.66 C ATOM 43 CD GLN A 4 1.638 -12.091 -2.477 1.00 0.76 C ATOM 44 OE1 GLN A 4 1.035 -11.433 -1.520 1.00 1.24 O flip ATOM 45 NE2 GLN A 4 1.374 -13.272 -2.716 1.00 0.63 N flip ATOM 0 H GLN A 4 6.458 -11.313 -1.959 1.00 0.44 H new ATOM 0 HA GLN A 4 4.428 -9.410 -2.189 1.00 0.42 H new ATOM 0 HB2 GLN A 4 4.780 -11.301 -3.723 1.00 0.52 H new ATOM 0 HB3 GLN A 4 4.299 -12.428 -2.470 1.00 0.52 H new ATOM 0 HG2 GLN A 4 2.372 -10.277 -3.368 1.00 0.66 H new ATOM 0 HG3 GLN A 4 2.604 -11.705 -4.358 1.00 0.66 H new ATOM 0 HE21 GLN A 4 1.859 -13.761 -3.468 1.00 0.63 H new ATOM 0 HE22 GLN A 4 0.670 -13.760 -2.162 1.00 0.63 H new ATOM 54 N GLU A 5 3.874 -11.598 0.206 1.00 0.40 N ATOM 55 CA GLU A 5 3.057 -11.820 1.384 1.00 0.46 C ATOM 56 C GLU A 5 3.372 -10.818 2.499 1.00 0.37 C ATOM 57 O GLU A 5 2.476 -10.327 3.158 1.00 0.37 O ATOM 58 CB GLU A 5 3.176 -13.270 1.855 1.00 0.63 C ATOM 59 CG GLU A 5 2.758 -14.270 0.779 1.00 1.35 C ATOM 60 CD GLU A 5 2.762 -15.699 1.251 1.00 1.79 C ATOM 61 OE1 GLU A 5 3.836 -16.335 1.226 1.00 2.43 O ATOM 62 OE2 GLU A 5 1.698 -16.198 1.692 1.00 2.08 O ATOM 0 H GLU A 5 4.534 -12.347 -0.003 1.00 0.40 H new ATOM 0 HA GLU A 5 2.017 -11.647 1.109 1.00 0.46 H new ATOM 0 HB2 GLU A 5 4.206 -13.469 2.151 1.00 0.63 H new ATOM 0 HB3 GLU A 5 2.556 -13.413 2.740 1.00 0.63 H new ATOM 0 HG2 GLU A 5 1.759 -14.015 0.427 1.00 1.35 H new ATOM 0 HG3 GLU A 5 3.430 -14.176 -0.074 1.00 1.35 H new ATOM 69 N GLU A 6 4.629 -10.461 2.636 1.00 0.36 N ATOM 70 CA GLU A 6 5.046 -9.529 3.678 1.00 0.37 C ATOM 71 C GLU A 6 4.576 -8.102 3.417 1.00 0.29 C ATOM 72 O GLU A 6 4.004 -7.463 4.312 1.00 0.31 O ATOM 73 CB GLU A 6 6.531 -9.585 3.874 1.00 0.46 C ATOM 74 CG GLU A 6 6.985 -10.868 4.511 1.00 0.67 C ATOM 75 CD GLU A 6 6.725 -10.887 5.997 1.00 1.38 C ATOM 76 OE1 GLU A 6 5.605 -11.226 6.428 1.00 2.07 O ATOM 77 OE2 GLU A 6 7.647 -10.530 6.769 1.00 1.91 O ATOM 0 H GLU A 6 5.387 -10.798 2.042 1.00 0.36 H new ATOM 0 HA GLU A 6 4.561 -9.846 4.601 1.00 0.37 H new ATOM 0 HB2 GLU A 6 7.025 -9.469 2.909 1.00 0.46 H new ATOM 0 HB3 GLU A 6 6.843 -8.746 4.495 1.00 0.46 H new ATOM 0 HG2 GLU A 6 6.470 -11.707 4.043 1.00 0.67 H new ATOM 0 HG3 GLU A 6 8.051 -11.006 4.328 1.00 0.67 H new ATOM 84 N ILE A 7 4.832 -7.593 2.204 1.00 0.24 N ATOM 85 CA ILE A 7 4.362 -6.276 1.815 1.00 0.19 C ATOM 86 C ILE A 7 2.849 -6.241 1.850 1.00 0.17 C ATOM 87 O ILE A 7 2.262 -5.439 2.575 1.00 0.20 O ATOM 88 CB ILE A 7 4.834 -5.940 0.395 1.00 0.18 C ATOM 89 CG1 ILE A 7 6.344 -5.933 0.355 1.00 0.23 C ATOM 90 CG2 ILE A 7 4.283 -4.586 -0.056 1.00 0.19 C ATOM 91 CD1 ILE A 7 6.901 -5.816 -1.019 1.00 0.25 C ATOM 0 H ILE A 7 5.363 -8.081 1.482 1.00 0.24 H new ATOM 0 HA ILE A 7 4.767 -5.544 2.514 1.00 0.19 H new ATOM 0 HB ILE A 7 4.458 -6.700 -0.290 1.00 0.18 H new ATOM 0 HG12 ILE A 7 6.712 -5.104 0.959 1.00 0.23 H new ATOM 0 HG13 ILE A 7 6.716 -6.850 0.812 1.00 0.23 H new ATOM 0 HG21 ILE A 7 4.631 -4.370 -1.066 1.00 0.19 H new ATOM 0 HG22 ILE A 7 3.193 -4.615 -0.046 1.00 0.19 H new ATOM 0 HG23 ILE A 7 4.631 -3.807 0.623 1.00 0.19 H new ATOM 0 HD11 ILE A 7 7.990 -5.817 -0.971 1.00 0.25 H new ATOM 0 HD12 ILE A 7 6.563 -6.659 -1.622 1.00 0.25 H new ATOM 0 HD13 ILE A 7 6.559 -4.886 -1.472 1.00 0.25 H new ATOM 103 N VAL A 8 2.240 -7.131 1.082 1.00 0.15 N ATOM 104 CA VAL A 8 0.779 -7.183 0.933 1.00 0.15 C ATOM 105 C VAL A 8 0.061 -7.247 2.279 1.00 0.17 C ATOM 106 O VAL A 8 -0.782 -6.393 2.558 1.00 0.19 O ATOM 107 CB VAL A 8 0.324 -8.348 0.004 1.00 0.16 C ATOM 108 CG1 VAL A 8 -1.184 -8.519 0.027 1.00 0.20 C ATOM 109 CG2 VAL A 8 0.771 -8.074 -1.422 1.00 0.18 C ATOM 0 H VAL A 8 2.736 -7.840 0.542 1.00 0.15 H new ATOM 0 HA VAL A 8 0.491 -6.247 0.453 1.00 0.15 H new ATOM 0 HB VAL A 8 0.782 -9.266 0.372 1.00 0.16 H new ATOM 0 HG11 VAL A 8 -1.467 -9.340 -0.632 1.00 0.20 H new ATOM 0 HG12 VAL A 8 -1.510 -8.741 1.043 1.00 0.20 H new ATOM 0 HG13 VAL A 8 -1.660 -7.599 -0.314 1.00 0.20 H new ATOM 0 HG21 VAL A 8 0.450 -8.892 -2.067 1.00 0.18 H new ATOM 0 HG22 VAL A 8 0.327 -7.142 -1.770 1.00 0.18 H new ATOM 0 HG23 VAL A 8 1.857 -7.992 -1.453 1.00 0.18 H new ATOM 119 N ALA A 9 0.423 -8.204 3.135 1.00 0.19 N ATOM 120 CA ALA A 9 -0.250 -8.345 4.426 1.00 0.22 C ATOM 121 C ALA A 9 0.013 -7.143 5.331 1.00 0.18 C ATOM 122 O ALA A 9 -0.820 -6.803 6.178 1.00 0.20 O ATOM 123 CB ALA A 9 0.158 -9.633 5.116 1.00 0.28 C ATOM 0 H ALA A 9 1.165 -8.882 2.962 1.00 0.19 H new ATOM 0 HA ALA A 9 -1.321 -8.386 4.230 1.00 0.22 H new ATOM 0 HB1 ALA A 9 -0.357 -9.712 6.073 1.00 0.28 H new ATOM 0 HB2 ALA A 9 -0.110 -10.483 4.488 1.00 0.28 H new ATOM 0 HB3 ALA A 9 1.235 -9.631 5.283 1.00 0.28 H new ATOM 129 N GLY A 10 1.131 -6.469 5.101 1.00 0.17 N ATOM 130 CA GLY A 10 1.510 -5.339 5.892 1.00 0.17 C ATOM 131 C GLY A 10 0.704 -4.147 5.516 1.00 0.15 C ATOM 132 O GLY A 10 0.252 -3.417 6.359 1.00 0.18 O ATOM 0 H GLY A 10 1.791 -6.701 4.358 1.00 0.17 H new ATOM 0 HA2 GLY A 10 1.367 -5.563 6.949 1.00 0.17 H new ATOM 0 HA3 GLY A 10 2.570 -5.128 5.751 1.00 0.17 H new ATOM 136 N LEU A 11 0.513 -3.965 4.231 1.00 0.14 N ATOM 137 CA LEU A 11 -0.317 -2.889 3.729 1.00 0.14 C ATOM 138 C LEU A 11 -1.737 -3.161 4.137 1.00 0.13 C ATOM 139 O LEU A 11 -2.410 -2.295 4.684 1.00 0.15 O ATOM 140 CB LEU A 11 -0.250 -2.825 2.199 1.00 0.14 C ATOM 141 CG LEU A 11 1.136 -2.724 1.574 1.00 0.18 C ATOM 142 CD1 LEU A 11 1.032 -2.700 0.061 1.00 0.17 C ATOM 143 CD2 LEU A 11 1.872 -1.503 2.084 1.00 0.26 C ATOM 0 H LEU A 11 0.924 -4.553 3.506 1.00 0.14 H new ATOM 0 HA LEU A 11 0.036 -1.942 4.137 1.00 0.14 H new ATOM 0 HB2 LEU A 11 -0.738 -3.714 1.800 1.00 0.14 H new ATOM 0 HB3 LEU A 11 -0.834 -1.966 1.869 1.00 0.14 H new ATOM 0 HG LEU A 11 1.709 -3.604 1.866 1.00 0.18 H new ATOM 0 HD11 LEU A 11 2.030 -2.628 -0.371 1.00 0.17 H new ATOM 0 HD12 LEU A 11 0.552 -3.615 -0.285 1.00 0.17 H new ATOM 0 HD13 LEU A 11 0.439 -1.840 -0.249 1.00 0.17 H new ATOM 0 HD21 LEU A 11 2.858 -1.454 1.623 1.00 0.26 H new ATOM 0 HD22 LEU A 11 1.308 -0.606 1.830 1.00 0.26 H new ATOM 0 HD23 LEU A 11 1.980 -1.569 3.167 1.00 0.26 H new ATOM 155 N ALA A 12 -2.163 -4.400 3.908 1.00 0.12 N ATOM 156 CA ALA A 12 -3.508 -4.835 4.182 1.00 0.13 C ATOM 157 C ALA A 12 -3.924 -4.569 5.589 1.00 0.13 C ATOM 158 O ALA A 12 -4.973 -3.999 5.796 1.00 0.15 O ATOM 159 CB ALA A 12 -3.689 -6.289 3.881 1.00 0.14 C ATOM 0 H ALA A 12 -1.567 -5.132 3.521 1.00 0.12 H new ATOM 0 HA ALA A 12 -4.146 -4.247 3.522 1.00 0.13 H new ATOM 0 HB1 ALA A 12 -4.716 -6.581 4.100 1.00 0.14 H new ATOM 0 HB2 ALA A 12 -3.477 -6.472 2.828 1.00 0.14 H new ATOM 0 HB3 ALA A 12 -3.006 -6.876 4.496 1.00 0.14 H new ATOM 165 N GLU A 13 -3.105 -4.958 6.565 1.00 0.13 N ATOM 166 CA GLU A 13 -3.458 -4.752 7.972 1.00 0.18 C ATOM 167 C GLU A 13 -3.705 -3.290 8.275 1.00 0.18 C ATOM 168 O GLU A 13 -4.590 -2.954 9.044 1.00 0.27 O ATOM 169 CB GLU A 13 -2.432 -5.350 8.935 1.00 0.27 C ATOM 170 CG GLU A 13 -1.038 -4.844 8.718 1.00 0.28 C ATOM 171 CD GLU A 13 -0.085 -5.255 9.783 1.00 0.55 C ATOM 172 OE1 GLU A 13 0.406 -6.391 9.719 1.00 0.76 O ATOM 173 OE2 GLU A 13 0.156 -4.478 10.741 1.00 0.66 O ATOM 0 H GLU A 13 -2.204 -5.412 6.413 1.00 0.13 H new ATOM 0 HA GLU A 13 -4.390 -5.293 8.134 1.00 0.18 H new ATOM 0 HB2 GLU A 13 -2.735 -5.128 9.958 1.00 0.27 H new ATOM 0 HB3 GLU A 13 -2.436 -6.435 8.829 1.00 0.27 H new ATOM 0 HG2 GLU A 13 -0.674 -5.206 7.756 1.00 0.28 H new ATOM 0 HG3 GLU A 13 -1.060 -3.756 8.661 1.00 0.28 H new ATOM 180 N ILE A 14 -2.970 -2.434 7.611 1.00 0.13 N ATOM 181 CA ILE A 14 -3.147 -1.009 7.782 1.00 0.13 C ATOM 182 C ILE A 14 -4.480 -0.574 7.115 1.00 0.13 C ATOM 183 O ILE A 14 -5.296 0.137 7.716 1.00 0.17 O ATOM 184 CB ILE A 14 -1.969 -0.245 7.164 1.00 0.15 C ATOM 185 CG1 ILE A 14 -0.655 -0.802 7.704 1.00 0.19 C ATOM 186 CG2 ILE A 14 -2.079 1.217 7.561 1.00 0.17 C ATOM 187 CD1 ILE A 14 0.551 -0.363 6.916 1.00 0.25 C ATOM 0 H ILE A 14 -2.242 -2.696 6.946 1.00 0.13 H new ATOM 0 HA ILE A 14 -3.183 -0.777 8.846 1.00 0.13 H new ATOM 0 HB ILE A 14 -1.991 -0.351 6.079 1.00 0.15 H new ATOM 0 HG12 ILE A 14 -0.535 -0.489 8.741 1.00 0.19 H new ATOM 0 HG13 ILE A 14 -0.703 -1.891 7.703 1.00 0.19 H new ATOM 0 HG21 ILE A 14 -1.248 1.775 7.129 1.00 0.17 H new ATOM 0 HG22 ILE A 14 -3.020 1.624 7.192 1.00 0.17 H new ATOM 0 HG23 ILE A 14 -2.048 1.302 8.647 1.00 0.17 H new ATOM 0 HD11 ILE A 14 1.450 -0.796 7.355 1.00 0.25 H new ATOM 0 HD12 ILE A 14 0.453 -0.699 5.884 1.00 0.25 H new ATOM 0 HD13 ILE A 14 0.624 0.724 6.938 1.00 0.25 H new ATOM 199 N VAL A 15 -4.685 -1.007 5.868 1.00 0.10 N ATOM 200 CA VAL A 15 -5.916 -0.753 5.110 1.00 0.11 C ATOM 201 C VAL A 15 -7.149 -1.243 5.893 1.00 0.12 C ATOM 202 O VAL A 15 -8.188 -0.588 5.899 1.00 0.17 O ATOM 203 CB VAL A 15 -5.878 -1.459 3.734 1.00 0.12 C ATOM 204 CG1 VAL A 15 -7.083 -1.082 2.894 1.00 0.20 C ATOM 205 CG2 VAL A 15 -4.620 -1.109 2.998 1.00 0.15 C ATOM 0 H VAL A 15 -3.994 -1.550 5.350 1.00 0.10 H new ATOM 0 HA VAL A 15 -5.987 0.324 4.956 1.00 0.11 H new ATOM 0 HB VAL A 15 -5.901 -2.534 3.912 1.00 0.12 H new ATOM 0 HG11 VAL A 15 -7.030 -1.593 1.932 1.00 0.20 H new ATOM 0 HG12 VAL A 15 -7.995 -1.378 3.413 1.00 0.20 H new ATOM 0 HG13 VAL A 15 -7.091 -0.004 2.732 1.00 0.20 H new ATOM 0 HG21 VAL A 15 -4.611 -1.615 2.032 1.00 0.15 H new ATOM 0 HG22 VAL A 15 -4.577 -0.031 2.843 1.00 0.15 H new ATOM 0 HG23 VAL A 15 -3.756 -1.427 3.582 1.00 0.15 H new ATOM 215 N ASN A 16 -7.005 -2.392 6.532 1.00 0.11 N ATOM 216 CA ASN A 16 -8.041 -3.008 7.400 1.00 0.15 C ATOM 217 C ASN A 16 -8.482 -2.066 8.508 1.00 0.19 C ATOM 218 O ASN A 16 -9.655 -2.040 8.885 1.00 0.27 O ATOM 219 CB ASN A 16 -7.513 -4.312 8.035 1.00 0.18 C ATOM 220 CG ASN A 16 -7.729 -5.555 7.203 1.00 0.32 C ATOM 221 OD1 ASN A 16 -8.695 -6.287 7.400 1.00 0.85 O ATOM 222 ND2 ASN A 16 -6.894 -5.776 6.236 1.00 0.15 N ATOM 0 H ASN A 16 -6.152 -2.949 6.472 1.00 0.11 H new ATOM 0 HA ASN A 16 -8.899 -3.225 6.763 1.00 0.15 H new ATOM 0 HB2 ASN A 16 -6.446 -4.200 8.226 1.00 0.18 H new ATOM 0 HB3 ASN A 16 -7.997 -4.450 9.002 1.00 0.18 H new ATOM 0 HD21 ASN A 16 -7.031 -6.574 5.616 1.00 0.15 H new ATOM 0 HD22 ASN A 16 -6.100 -5.152 6.095 1.00 0.15 H new ATOM 229 N GLU A 17 -7.555 -1.282 9.008 1.00 0.21 N ATOM 230 CA GLU A 17 -7.839 -0.368 10.094 1.00 0.29 C ATOM 231 C GLU A 17 -8.639 0.832 9.615 1.00 0.27 C ATOM 232 O GLU A 17 -9.658 1.182 10.205 1.00 0.39 O ATOM 233 CB GLU A 17 -6.540 0.116 10.748 1.00 0.40 C ATOM 234 CG GLU A 17 -5.658 -0.990 11.301 1.00 0.51 C ATOM 235 CD GLU A 17 -6.316 -1.777 12.403 1.00 1.42 C ATOM 236 OE1 GLU A 17 -7.017 -2.761 12.111 1.00 2.35 O ATOM 237 OE2 GLU A 17 -6.112 -1.435 13.593 1.00 1.56 O ATOM 0 H GLU A 17 -6.590 -1.258 8.678 1.00 0.21 H new ATOM 0 HA GLU A 17 -8.433 -0.913 10.828 1.00 0.29 H new ATOM 0 HB2 GLU A 17 -5.969 0.684 10.014 1.00 0.40 H new ATOM 0 HB3 GLU A 17 -6.790 0.802 11.557 1.00 0.40 H new ATOM 0 HG2 GLU A 17 -5.386 -1.668 10.492 1.00 0.51 H new ATOM 0 HG3 GLU A 17 -4.732 -0.554 11.677 1.00 0.51 H new ATOM 244 N ILE A 18 -8.200 1.445 8.533 1.00 0.21 N ATOM 245 CA ILE A 18 -8.818 2.697 8.111 1.00 0.22 C ATOM 246 C ILE A 18 -9.952 2.467 7.094 1.00 0.23 C ATOM 247 O ILE A 18 -11.080 2.905 7.310 1.00 0.28 O ATOM 248 CB ILE A 18 -7.775 3.597 7.436 1.00 0.21 C ATOM 249 CG1 ILE A 18 -6.470 3.640 8.223 1.00 0.24 C ATOM 250 CG2 ILE A 18 -8.330 5.008 7.312 1.00 0.28 C ATOM 251 CD1 ILE A 18 -5.390 4.395 7.504 1.00 0.27 C ATOM 0 H ILE A 18 -7.439 1.112 7.941 1.00 0.21 H new ATOM 0 HA ILE A 18 -9.225 3.163 9.009 1.00 0.22 H new ATOM 0 HB ILE A 18 -7.562 3.181 6.451 1.00 0.21 H new ATOM 0 HG12 ILE A 18 -6.649 4.104 9.193 1.00 0.24 H new ATOM 0 HG13 ILE A 18 -6.131 2.622 8.415 1.00 0.24 H new ATOM 0 HG21 ILE A 18 -7.590 5.649 6.833 1.00 0.28 H new ATOM 0 HG22 ILE A 18 -9.239 4.990 6.711 1.00 0.28 H new ATOM 0 HG23 ILE A 18 -8.559 5.397 8.304 1.00 0.28 H new ATOM 0 HD11 ILE A 18 -4.483 4.395 8.108 1.00 0.27 H new ATOM 0 HD12 ILE A 18 -5.188 3.917 6.546 1.00 0.27 H new ATOM 0 HD13 ILE A 18 -5.714 5.422 7.336 1.00 0.27 H new ATOM 263 N ALA A 19 -9.654 1.779 5.996 1.00 0.21 N ATOM 264 CA ALA A 19 -10.666 1.551 4.968 1.00 0.26 C ATOM 265 C ALA A 19 -11.562 0.385 5.328 1.00 0.26 C ATOM 266 O ALA A 19 -12.782 0.494 5.308 1.00 0.44 O ATOM 267 CB ALA A 19 -10.019 1.319 3.608 1.00 0.28 C ATOM 0 H ALA A 19 -8.738 1.376 5.796 1.00 0.21 H new ATOM 0 HA ALA A 19 -11.282 2.449 4.910 1.00 0.26 H new ATOM 0 HB1 ALA A 19 -10.794 1.152 2.860 1.00 0.28 H new ATOM 0 HB2 ALA A 19 -9.430 2.194 3.331 1.00 0.28 H new ATOM 0 HB3 ALA A 19 -9.369 0.445 3.659 1.00 0.28 H new ATOM 273 N GLY A 20 -10.957 -0.707 5.689 1.00 0.18 N ATOM 274 CA GLY A 20 -11.720 -1.886 5.980 1.00 0.22 C ATOM 275 C GLY A 20 -11.628 -2.896 4.865 1.00 0.18 C ATOM 276 O GLY A 20 -12.551 -3.673 4.643 1.00 0.27 O ATOM 0 H GLY A 20 -9.947 -0.807 5.789 1.00 0.18 H new ATOM 0 HA2 GLY A 20 -11.361 -2.333 6.907 1.00 0.22 H new ATOM 0 HA3 GLY A 20 -12.763 -1.614 6.140 1.00 0.22 H new ATOM 280 N ILE A 21 -10.535 -2.855 4.120 1.00 0.14 N ATOM 281 CA ILE A 21 -10.285 -3.857 3.117 1.00 0.15 C ATOM 282 C ILE A 21 -9.575 -4.988 3.792 1.00 0.16 C ATOM 283 O ILE A 21 -8.446 -4.800 4.226 1.00 0.17 O ATOM 284 CB ILE A 21 -9.392 -3.337 1.978 1.00 0.17 C ATOM 285 CG1 ILE A 21 -10.066 -2.159 1.318 1.00 0.21 C ATOM 286 CG2 ILE A 21 -9.155 -4.446 0.962 1.00 0.22 C ATOM 287 CD1 ILE A 21 -11.446 -2.499 0.855 1.00 0.25 C ATOM 0 H ILE A 21 -9.814 -2.138 4.196 1.00 0.14 H new ATOM 0 HA ILE A 21 -11.236 -4.157 2.678 1.00 0.15 H new ATOM 0 HB ILE A 21 -8.429 -3.021 2.380 1.00 0.17 H new ATOM 0 HG12 ILE A 21 -10.113 -1.326 2.020 1.00 0.21 H new ATOM 0 HG13 ILE A 21 -9.469 -1.827 0.469 1.00 0.21 H new ATOM 0 HG21 ILE A 21 -8.522 -4.073 0.157 1.00 0.22 H new ATOM 0 HG22 ILE A 21 -8.663 -5.288 1.450 1.00 0.22 H new ATOM 0 HG23 ILE A 21 -10.110 -4.773 0.551 1.00 0.22 H new ATOM 0 HD11 ILE A 21 -11.898 -1.625 0.385 1.00 0.25 H new ATOM 0 HD12 ILE A 21 -11.397 -3.314 0.133 1.00 0.25 H new ATOM 0 HD13 ILE A 21 -12.051 -2.806 1.708 1.00 0.25 H new ATOM 299 N PRO A 22 -10.218 -6.160 3.911 1.00 0.21 N ATOM 300 CA PRO A 22 -9.677 -7.293 4.662 1.00 0.24 C ATOM 301 C PRO A 22 -8.333 -7.792 4.140 1.00 0.21 C ATOM 302 O PRO A 22 -7.993 -7.612 2.957 1.00 0.21 O ATOM 303 CB PRO A 22 -10.757 -8.361 4.561 1.00 0.33 C ATOM 304 CG PRO A 22 -11.983 -7.636 4.151 1.00 0.33 C ATOM 305 CD PRO A 22 -11.517 -6.486 3.315 1.00 0.25 C ATOM 0 HA PRO A 22 -9.456 -7.009 5.691 1.00 0.24 H new ATOM 0 HB2 PRO A 22 -10.489 -9.125 3.831 1.00 0.33 H new ATOM 0 HB3 PRO A 22 -10.900 -8.868 5.515 1.00 0.33 H new ATOM 0 HG2 PRO A 22 -12.650 -8.286 3.585 1.00 0.33 H new ATOM 0 HG3 PRO A 22 -12.540 -7.287 5.021 1.00 0.33 H new ATOM 0 HD2 PRO A 22 -11.423 -6.761 2.264 1.00 0.25 H new ATOM 0 HD3 PRO A 22 -12.208 -5.644 3.364 1.00 0.25 H new ATOM 313 N VAL A 23 -7.588 -8.452 5.034 1.00 0.24 N ATOM 314 CA VAL A 23 -6.201 -8.850 4.784 1.00 0.29 C ATOM 315 C VAL A 23 -6.021 -9.764 3.576 1.00 0.35 C ATOM 316 O VAL A 23 -4.944 -9.807 2.984 1.00 0.51 O ATOM 317 CB VAL A 23 -5.511 -9.501 6.023 1.00 0.37 C ATOM 318 CG1 VAL A 23 -5.449 -8.539 7.195 1.00 0.84 C ATOM 319 CG2 VAL A 23 -6.211 -10.790 6.428 1.00 0.90 C ATOM 0 H VAL A 23 -7.933 -8.725 5.954 1.00 0.24 H new ATOM 0 HA VAL A 23 -5.709 -7.903 4.564 1.00 0.29 H new ATOM 0 HB VAL A 23 -4.489 -9.743 5.733 1.00 0.37 H new ATOM 0 HG11 VAL A 23 -4.962 -9.026 8.040 1.00 0.84 H new ATOM 0 HG12 VAL A 23 -4.880 -7.654 6.910 1.00 0.84 H new ATOM 0 HG13 VAL A 23 -6.460 -8.245 7.478 1.00 0.84 H new ATOM 0 HG21 VAL A 23 -5.708 -11.221 7.294 1.00 0.90 H new ATOM 0 HG22 VAL A 23 -7.249 -10.576 6.681 1.00 0.90 H new ATOM 0 HG23 VAL A 23 -6.178 -11.498 5.600 1.00 0.90 H new ATOM 329 N GLU A 24 -7.060 -10.471 3.201 1.00 0.37 N ATOM 330 CA GLU A 24 -6.951 -11.381 2.101 1.00 0.54 C ATOM 331 C GLU A 24 -7.619 -10.853 0.841 1.00 0.40 C ATOM 332 O GLU A 24 -7.553 -11.496 -0.205 1.00 0.46 O ATOM 333 CB GLU A 24 -7.462 -12.802 2.443 1.00 0.87 C ATOM 334 CG GLU A 24 -8.947 -12.923 2.777 1.00 1.32 C ATOM 335 CD GLU A 24 -9.317 -12.367 4.120 1.00 2.07 C ATOM 336 OE1 GLU A 24 -9.482 -11.147 4.251 1.00 2.99 O ATOM 337 OE2 GLU A 24 -9.475 -13.150 5.071 1.00 2.34 O ATOM 0 H GLU A 24 -7.980 -10.431 3.640 1.00 0.37 H new ATOM 0 HA GLU A 24 -5.883 -11.463 1.898 1.00 0.54 H new ATOM 0 HB2 GLU A 24 -7.247 -13.456 1.598 1.00 0.87 H new ATOM 0 HB3 GLU A 24 -6.889 -13.177 3.291 1.00 0.87 H new ATOM 0 HG2 GLU A 24 -9.525 -12.407 2.010 1.00 1.32 H new ATOM 0 HG3 GLU A 24 -9.233 -13.974 2.739 1.00 1.32 H new ATOM 344 N ASP A 25 -8.268 -9.697 0.913 1.00 0.30 N ATOM 345 CA ASP A 25 -8.867 -9.157 -0.293 1.00 0.25 C ATOM 346 C ASP A 25 -7.806 -8.349 -1.004 1.00 0.20 C ATOM 347 O ASP A 25 -7.744 -8.305 -2.231 1.00 0.20 O ATOM 348 CB ASP A 25 -10.123 -8.330 0.002 1.00 0.31 C ATOM 349 CG ASP A 25 -10.904 -7.989 -1.262 1.00 0.42 C ATOM 350 OD1 ASP A 25 -10.964 -8.823 -2.190 1.00 0.71 O ATOM 351 OD2 ASP A 25 -11.541 -6.919 -1.322 1.00 0.53 O ATOM 0 H ASP A 25 -8.389 -9.138 1.757 1.00 0.30 H new ATOM 0 HA ASP A 25 -9.209 -9.970 -0.934 1.00 0.25 H new ATOM 0 HB2 ASP A 25 -10.767 -8.883 0.686 1.00 0.31 H new ATOM 0 HB3 ASP A 25 -9.837 -7.408 0.509 1.00 0.31 H new ATOM 356 N VAL A 26 -6.948 -7.723 -0.200 1.00 0.18 N ATOM 357 CA VAL A 26 -5.756 -7.051 -0.667 1.00 0.16 C ATOM 358 C VAL A 26 -4.825 -8.107 -1.290 1.00 0.16 C ATOM 359 O VAL A 26 -4.243 -8.937 -0.579 1.00 0.19 O ATOM 360 CB VAL A 26 -5.030 -6.388 0.540 1.00 0.15 C ATOM 361 CG1 VAL A 26 -3.742 -5.710 0.125 1.00 0.16 C ATOM 362 CG2 VAL A 26 -5.928 -5.392 1.234 1.00 0.18 C ATOM 0 H VAL A 26 -7.072 -7.673 0.811 1.00 0.18 H new ATOM 0 HA VAL A 26 -6.016 -6.286 -1.399 1.00 0.16 H new ATOM 0 HB VAL A 26 -4.783 -7.191 1.235 1.00 0.15 H new ATOM 0 HG11 VAL A 26 -3.269 -5.261 0.999 1.00 0.16 H new ATOM 0 HG12 VAL A 26 -3.069 -6.446 -0.314 1.00 0.16 H new ATOM 0 HG13 VAL A 26 -3.959 -4.934 -0.609 1.00 0.16 H new ATOM 0 HG21 VAL A 26 -5.395 -4.944 2.073 1.00 0.18 H new ATOM 0 HG22 VAL A 26 -6.218 -4.612 0.530 1.00 0.18 H new ATOM 0 HG23 VAL A 26 -6.820 -5.900 1.600 1.00 0.18 H new ATOM 372 N LYS A 27 -4.801 -8.154 -2.598 1.00 0.21 N ATOM 373 CA LYS A 27 -3.952 -9.085 -3.311 1.00 0.25 C ATOM 374 C LYS A 27 -2.858 -8.382 -4.093 1.00 0.44 C ATOM 375 O LYS A 27 -1.900 -7.921 -3.523 1.00 1.20 O ATOM 376 CB LYS A 27 -4.771 -10.055 -4.187 1.00 0.26 C ATOM 377 CG LYS A 27 -5.539 -11.101 -3.415 1.00 0.36 C ATOM 378 CD LYS A 27 -4.580 -12.054 -2.743 1.00 1.43 C ATOM 379 CE LYS A 27 -5.282 -13.001 -1.803 1.00 1.66 C ATOM 380 NZ LYS A 27 -4.325 -13.809 -1.026 1.00 2.03 N ATOM 0 H LYS A 27 -5.365 -7.553 -3.199 1.00 0.21 H new ATOM 0 HA LYS A 27 -3.448 -9.692 -2.559 1.00 0.25 H new ATOM 0 HB2 LYS A 27 -5.473 -9.477 -4.788 1.00 0.26 H new ATOM 0 HB3 LYS A 27 -4.096 -10.556 -4.880 1.00 0.26 H new ATOM 0 HG2 LYS A 27 -6.172 -10.622 -2.668 1.00 0.36 H new ATOM 0 HG3 LYS A 27 -6.199 -11.650 -4.087 1.00 0.36 H new ATOM 0 HD2 LYS A 27 -4.048 -12.627 -3.503 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -3.832 -11.485 -2.191 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -5.916 -12.434 -1.122 1.00 1.66 H new ATOM 0 HE3 LYS A 27 -5.936 -13.661 -2.373 1.00 1.66 H new ATOM 0 HZ1 LYS A 27 -4.845 -14.448 -0.391 1.00 2.03 H new ATOM 0 HZ2 LYS A 27 -3.737 -14.369 -1.675 1.00 2.03 H new ATOM 0 HZ3 LYS A 27 -3.717 -13.181 -0.463 1.00 2.03 H new ATOM 394 N LEU A 28 -3.010 -8.310 -5.382 1.00 0.34 N ATOM 395 CA LEU A 28 -2.068 -7.612 -6.254 1.00 0.34 C ATOM 396 C LEU A 28 -2.852 -6.880 -7.293 1.00 0.32 C ATOM 397 O LEU A 28 -2.716 -5.665 -7.461 1.00 0.46 O ATOM 398 CB LEU A 28 -1.127 -8.592 -6.965 1.00 0.56 C ATOM 399 CG LEU A 28 -0.241 -9.453 -6.084 1.00 0.58 C ATOM 400 CD1 LEU A 28 0.516 -10.455 -6.931 1.00 1.20 C ATOM 401 CD2 LEU A 28 0.733 -8.597 -5.291 1.00 1.12 C ATOM 0 H LEU A 28 -3.794 -8.733 -5.878 1.00 0.34 H new ATOM 0 HA LEU A 28 -1.467 -6.935 -5.646 1.00 0.34 H new ATOM 0 HB2 LEU A 28 -1.731 -9.252 -7.587 1.00 0.56 H new ATOM 0 HB3 LEU A 28 -0.486 -8.021 -7.636 1.00 0.56 H new ATOM 0 HG LEU A 28 -0.876 -9.988 -5.379 1.00 0.58 H new ATOM 0 HD11 LEU A 28 1.149 -11.068 -6.290 1.00 1.20 H new ATOM 0 HD12 LEU A 28 -0.192 -11.093 -7.459 1.00 1.20 H new ATOM 0 HD13 LEU A 28 1.136 -9.925 -7.654 1.00 1.20 H new ATOM 0 HD21 LEU A 28 1.356 -9.238 -4.668 1.00 1.12 H new ATOM 0 HD22 LEU A 28 1.365 -8.033 -5.978 1.00 1.12 H new ATOM 0 HD23 LEU A 28 0.177 -7.905 -4.658 1.00 1.12 H new ATOM 413 N ASP A 29 -3.770 -7.610 -7.897 1.00 0.34 N ATOM 414 CA ASP A 29 -4.638 -7.140 -8.989 1.00 0.46 C ATOM 415 C ASP A 29 -5.838 -6.443 -8.358 1.00 0.34 C ATOM 416 O ASP A 29 -6.969 -6.496 -8.813 1.00 0.56 O ATOM 417 CB ASP A 29 -5.062 -8.370 -9.821 1.00 0.79 C ATOM 418 CG ASP A 29 -5.969 -8.057 -11.005 1.00 1.41 C ATOM 419 OD1 ASP A 29 -5.523 -7.386 -11.966 1.00 1.85 O ATOM 420 OD2 ASP A 29 -7.155 -8.447 -10.978 1.00 2.12 O ATOM 0 H ASP A 29 -3.947 -8.581 -7.641 1.00 0.34 H new ATOM 0 HA ASP A 29 -4.133 -6.435 -9.649 1.00 0.46 H new ATOM 0 HB2 ASP A 29 -4.166 -8.869 -10.190 1.00 0.79 H new ATOM 0 HB3 ASP A 29 -5.573 -9.076 -9.166 1.00 0.79 H new ATOM 425 N LYS A 30 -5.544 -5.735 -7.324 1.00 0.26 N ATOM 426 CA LYS A 30 -6.492 -5.115 -6.534 1.00 0.21 C ATOM 427 C LYS A 30 -6.102 -3.698 -6.402 1.00 0.22 C ATOM 428 O LYS A 30 -5.222 -3.352 -5.621 1.00 0.32 O ATOM 429 CB LYS A 30 -6.558 -5.790 -5.168 1.00 0.23 C ATOM 430 CG LYS A 30 -7.038 -7.226 -5.205 1.00 0.43 C ATOM 431 CD LYS A 30 -8.494 -7.291 -5.519 1.00 0.61 C ATOM 432 CE LYS A 30 -9.012 -8.706 -5.572 1.00 0.66 C ATOM 433 NZ LYS A 30 -10.443 -8.714 -5.882 1.00 1.38 N ATOM 0 H LYS A 30 -4.586 -5.579 -7.011 1.00 0.26 H new ATOM 0 HA LYS A 30 -7.482 -5.190 -6.985 1.00 0.21 H new ATOM 0 HB2 LYS A 30 -5.568 -5.762 -4.714 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -7.221 -5.214 -4.523 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.475 -7.783 -5.954 1.00 0.43 H new ATOM 0 HG3 LYS A 30 -6.847 -7.703 -4.243 1.00 0.43 H new ATOM 0 HD2 LYS A 30 -9.050 -6.732 -4.766 1.00 0.61 H new ATOM 0 HD3 LYS A 30 -8.678 -6.804 -6.477 1.00 0.61 H new ATOM 0 HE2 LYS A 30 -8.467 -9.272 -6.327 1.00 0.66 H new ATOM 0 HE3 LYS A 30 -8.838 -9.200 -4.616 1.00 0.66 H new ATOM 0 HZ1 LYS A 30 -10.675 -9.568 -6.429 1.00 1.38 H new ATOM 0 HZ2 LYS A 30 -10.990 -8.710 -4.997 1.00 1.38 H new ATOM 0 HZ3 LYS A 30 -10.682 -7.870 -6.441 1.00 1.38 H new ATOM 447 N SER A 31 -6.619 -2.921 -7.268 1.00 0.20 N ATOM 448 CA SER A 31 -6.459 -1.511 -7.187 1.00 0.21 C ATOM 449 C SER A 31 -7.200 -1.084 -5.937 1.00 0.19 C ATOM 450 O SER A 31 -8.409 -1.342 -5.817 1.00 0.21 O ATOM 451 CB SER A 31 -7.064 -0.822 -8.419 1.00 0.26 C ATOM 452 OG SER A 31 -6.616 -1.415 -9.636 1.00 1.23 O ATOM 0 H SER A 31 -7.172 -3.239 -8.064 1.00 0.20 H new ATOM 0 HA SER A 31 -5.405 -1.234 -7.151 1.00 0.21 H new ATOM 0 HB2 SER A 31 -8.151 -0.877 -8.368 1.00 0.26 H new ATOM 0 HB3 SER A 31 -6.797 0.235 -8.411 1.00 0.26 H new ATOM 0 HG SER A 31 -7.024 -0.950 -10.396 1.00 1.23 H new ATOM 458 N PHE A 32 -6.487 -0.558 -4.983 1.00 0.21 N ATOM 459 CA PHE A 32 -7.096 -0.137 -3.723 1.00 0.20 C ATOM 460 C PHE A 32 -8.348 0.741 -3.905 1.00 0.23 C ATOM 461 O PHE A 32 -9.393 0.416 -3.361 1.00 0.28 O ATOM 462 CB PHE A 32 -6.110 0.511 -2.799 1.00 0.21 C ATOM 463 CG PHE A 32 -5.181 -0.433 -2.103 1.00 0.18 C ATOM 464 CD1 PHE A 32 -5.538 -0.999 -0.890 1.00 0.22 C ATOM 465 CD2 PHE A 32 -3.956 -0.745 -2.641 1.00 0.17 C ATOM 466 CE1 PHE A 32 -4.681 -1.859 -0.235 1.00 0.22 C ATOM 467 CE2 PHE A 32 -3.101 -1.591 -1.996 1.00 0.18 C ATOM 468 CZ PHE A 32 -3.456 -2.153 -0.789 1.00 0.18 C ATOM 0 H PHE A 32 -5.480 -0.404 -5.040 1.00 0.21 H new ATOM 0 HA PHE A 32 -7.434 -1.060 -3.253 1.00 0.20 H new ATOM 0 HB2 PHE A 32 -5.517 1.227 -3.369 1.00 0.21 H new ATOM 0 HB3 PHE A 32 -6.658 1.078 -2.047 1.00 0.21 H new ATOM 0 HD1 PHE A 32 -6.497 -0.765 -0.453 1.00 0.22 H new ATOM 0 HD2 PHE A 32 -3.665 -0.315 -3.588 1.00 0.17 H new ATOM 0 HE1 PHE A 32 -4.970 -2.299 0.708 1.00 0.22 H new ATOM 0 HE2 PHE A 32 -2.141 -1.821 -2.434 1.00 0.18 H new ATOM 0 HZ PHE A 32 -2.776 -2.821 -0.280 1.00 0.18 H new ATOM 478 N THR A 33 -8.263 1.812 -4.664 1.00 0.25 N ATOM 479 CA THR A 33 -9.431 2.649 -4.958 1.00 0.37 C ATOM 480 C THR A 33 -10.253 2.124 -6.168 1.00 0.37 C ATOM 481 O THR A 33 -10.777 2.912 -6.958 1.00 0.59 O ATOM 482 CB THR A 33 -8.992 4.103 -5.227 1.00 0.56 C ATOM 483 OG1 THR A 33 -7.734 4.110 -5.929 1.00 1.39 O ATOM 484 CG2 THR A 33 -8.869 4.910 -3.946 1.00 0.88 C ATOM 0 H THR A 33 -7.397 2.134 -5.096 1.00 0.25 H new ATOM 0 HA THR A 33 -10.075 2.609 -4.080 1.00 0.37 H new ATOM 0 HB THR A 33 -9.763 4.571 -5.838 1.00 0.56 H new ATOM 0 HG1 THR A 33 -7.460 5.035 -6.099 1.00 1.39 H new ATOM 0 HG21 THR A 33 -8.558 5.927 -4.185 1.00 0.88 H new ATOM 0 HG22 THR A 33 -9.833 4.936 -3.438 1.00 0.88 H new ATOM 0 HG23 THR A 33 -8.128 4.447 -3.294 1.00 0.88 H new ATOM 492 N ASP A 34 -10.424 0.805 -6.271 1.00 0.27 N ATOM 493 CA ASP A 34 -11.160 0.224 -7.411 1.00 0.29 C ATOM 494 C ASP A 34 -11.666 -1.187 -7.104 1.00 0.30 C ATOM 495 O ASP A 34 -12.866 -1.431 -7.051 1.00 0.46 O ATOM 496 CB ASP A 34 -10.257 0.196 -8.662 1.00 0.34 C ATOM 497 CG ASP A 34 -10.894 -0.447 -9.884 1.00 0.44 C ATOM 498 OD1 ASP A 34 -10.806 -1.683 -10.037 1.00 0.54 O ATOM 499 OD2 ASP A 34 -11.453 0.278 -10.729 1.00 0.59 O ATOM 0 H ASP A 34 -10.073 0.125 -5.597 1.00 0.27 H new ATOM 0 HA ASP A 34 -12.029 0.855 -7.598 1.00 0.29 H new ATOM 0 HB2 ASP A 34 -9.972 1.218 -8.912 1.00 0.34 H new ATOM 0 HB3 ASP A 34 -9.340 -0.341 -8.421 1.00 0.34 H new ATOM 504 N ASP A 35 -10.745 -2.097 -6.877 1.00 0.22 N ATOM 505 CA ASP A 35 -11.066 -3.515 -6.680 1.00 0.25 C ATOM 506 C ASP A 35 -11.402 -3.778 -5.244 1.00 0.28 C ATOM 507 O ASP A 35 -12.255 -4.606 -4.907 1.00 0.47 O ATOM 508 CB ASP A 35 -9.870 -4.363 -7.068 1.00 0.29 C ATOM 509 CG ASP A 35 -10.271 -5.565 -7.915 1.00 0.88 C ATOM 510 OD1 ASP A 35 -10.806 -6.540 -7.383 1.00 1.28 O ATOM 511 OD2 ASP A 35 -10.055 -5.539 -9.148 1.00 1.31 O ATOM 0 H ASP A 35 -9.748 -1.887 -6.822 1.00 0.22 H new ATOM 0 HA ASP A 35 -11.924 -3.769 -7.303 1.00 0.25 H new ATOM 0 HB2 ASP A 35 -9.157 -3.752 -7.621 1.00 0.29 H new ATOM 0 HB3 ASP A 35 -9.363 -4.708 -6.167 1.00 0.29 H new ATOM 516 N LEU A 36 -10.743 -3.047 -4.398 1.00 0.19 N ATOM 517 CA LEU A 36 -10.883 -3.196 -2.983 1.00 0.18 C ATOM 518 C LEU A 36 -11.924 -2.237 -2.442 1.00 0.22 C ATOM 519 O LEU A 36 -13.066 -2.642 -2.180 1.00 0.41 O ATOM 520 CB LEU A 36 -9.523 -2.970 -2.338 1.00 0.16 C ATOM 521 CG LEU A 36 -8.451 -3.941 -2.797 1.00 0.17 C ATOM 522 CD1 LEU A 36 -7.136 -3.664 -2.127 1.00 0.21 C ATOM 523 CD2 LEU A 36 -8.889 -5.346 -2.521 1.00 0.21 C ATOM 0 H LEU A 36 -10.084 -2.320 -4.676 1.00 0.19 H new ATOM 0 HA LEU A 36 -11.229 -4.202 -2.746 1.00 0.18 H new ATOM 0 HB2 LEU A 36 -9.194 -1.954 -2.555 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -9.629 -3.047 -1.256 1.00 0.16 H new ATOM 0 HG LEU A 36 -8.309 -3.810 -3.870 1.00 0.17 H new ATOM 0 HD11 LEU A 36 -6.391 -4.378 -2.479 1.00 0.21 H new ATOM 0 HD12 LEU A 36 -6.811 -2.652 -2.368 1.00 0.21 H new ATOM 0 HD13 LEU A 36 -7.250 -3.761 -1.047 1.00 0.21 H new ATOM 0 HD21 LEU A 36 -8.116 -6.040 -2.852 1.00 0.21 H new ATOM 0 HD22 LEU A 36 -9.055 -5.472 -1.451 1.00 0.21 H new ATOM 0 HD23 LEU A 36 -9.815 -5.551 -3.059 1.00 0.21 H new ATOM 535 N ASP A 37 -11.485 -0.992 -2.296 1.00 0.21 N ATOM 536 CA ASP A 37 -12.232 0.225 -1.863 1.00 0.31 C ATOM 537 C ASP A 37 -11.578 0.876 -0.677 1.00 0.32 C ATOM 538 O ASP A 37 -11.995 0.719 0.464 1.00 0.65 O ATOM 539 CB ASP A 37 -13.755 0.067 -1.666 1.00 0.49 C ATOM 540 CG ASP A 37 -14.450 1.336 -1.200 1.00 0.82 C ATOM 541 OD1 ASP A 37 -14.225 2.406 -1.779 1.00 1.24 O ATOM 542 OD2 ASP A 37 -15.295 1.255 -0.276 1.00 1.05 O ATOM 0 H ASP A 37 -10.509 -0.768 -2.491 1.00 0.21 H new ATOM 0 HA ASP A 37 -12.162 0.891 -2.723 1.00 0.31 H new ATOM 0 HB2 ASP A 37 -14.202 -0.256 -2.606 1.00 0.49 H new ATOM 0 HB3 ASP A 37 -13.937 -0.724 -0.938 1.00 0.49 H new ATOM 547 N VAL A 38 -10.462 1.490 -0.935 1.00 0.30 N ATOM 548 CA VAL A 38 -9.803 2.263 0.062 1.00 0.32 C ATOM 549 C VAL A 38 -10.370 3.678 -0.077 1.00 0.38 C ATOM 550 O VAL A 38 -10.673 4.111 -1.185 1.00 0.52 O ATOM 551 CB VAL A 38 -8.251 2.231 -0.126 1.00 0.37 C ATOM 552 CG1 VAL A 38 -7.777 3.088 -1.273 1.00 0.65 C ATOM 553 CG2 VAL A 38 -7.524 2.573 1.144 1.00 0.79 C ATOM 0 H VAL A 38 -9.989 1.467 -1.838 1.00 0.30 H new ATOM 0 HA VAL A 38 -9.978 1.867 1.062 1.00 0.32 H new ATOM 0 HB VAL A 38 -8.006 1.201 -0.384 1.00 0.37 H new ATOM 0 HG11 VAL A 38 -6.692 3.023 -1.351 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -8.229 2.737 -2.201 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -8.067 4.124 -1.097 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -6.449 2.539 0.968 1.00 0.79 H new ATOM 0 HG22 VAL A 38 -7.807 3.575 1.467 1.00 0.79 H new ATOM 0 HG23 VAL A 38 -7.788 1.854 1.919 1.00 0.79 H new ATOM 563 N ASP A 39 -10.511 4.394 1.001 1.00 0.47 N ATOM 564 CA ASP A 39 -11.221 5.656 0.965 1.00 0.61 C ATOM 565 C ASP A 39 -10.311 6.814 0.655 1.00 0.60 C ATOM 566 O ASP A 39 -10.636 7.955 1.011 1.00 1.08 O ATOM 567 CB ASP A 39 -11.876 5.904 2.314 1.00 0.82 C ATOM 568 CG ASP A 39 -12.841 4.831 2.715 1.00 1.49 C ATOM 569 OD1 ASP A 39 -13.982 4.821 2.190 1.00 1.92 O ATOM 570 OD2 ASP A 39 -12.485 3.977 3.540 1.00 2.28 O ATOM 0 H ASP A 39 -10.148 4.133 1.918 1.00 0.47 H new ATOM 0 HA ASP A 39 -11.966 5.587 0.172 1.00 0.61 H new ATOM 0 HB2 ASP A 39 -11.101 5.988 3.076 1.00 0.82 H new ATOM 0 HB3 ASP A 39 -12.399 6.860 2.285 1.00 0.82 H new ATOM 575 N SER A 40 -9.173 6.546 -0.025 1.00 0.38 N ATOM 576 CA SER A 40 -8.156 7.575 -0.345 1.00 0.37 C ATOM 577 C SER A 40 -7.409 8.104 0.893 1.00 0.32 C ATOM 578 O SER A 40 -6.196 8.096 0.949 1.00 0.37 O ATOM 579 CB SER A 40 -8.786 8.719 -1.141 1.00 0.56 C ATOM 580 OG SER A 40 -8.945 8.322 -2.512 1.00 0.75 O ATOM 0 H SER A 40 -8.934 5.615 -0.366 1.00 0.38 H new ATOM 0 HA SER A 40 -7.401 7.086 -0.960 1.00 0.37 H new ATOM 0 HB2 SER A 40 -9.753 8.983 -0.714 1.00 0.56 H new ATOM 0 HB3 SER A 40 -8.157 9.607 -1.080 1.00 0.56 H new ATOM 585 N LEU A 41 -8.146 8.457 1.898 1.00 0.31 N ATOM 586 CA LEU A 41 -7.641 9.081 3.093 1.00 0.32 C ATOM 587 C LEU A 41 -6.976 8.052 3.956 1.00 0.26 C ATOM 588 O LEU A 41 -6.193 8.365 4.853 1.00 0.36 O ATOM 589 CB LEU A 41 -8.817 9.715 3.795 1.00 0.39 C ATOM 590 CG LEU A 41 -9.579 10.697 2.915 1.00 0.49 C ATOM 591 CD1 LEU A 41 -10.914 11.061 3.539 1.00 0.86 C ATOM 592 CD2 LEU A 41 -8.752 11.950 2.706 1.00 0.77 C ATOM 0 H LEU A 41 -9.156 8.316 1.915 1.00 0.31 H new ATOM 0 HA LEU A 41 -6.895 9.842 2.864 1.00 0.32 H new ATOM 0 HB2 LEU A 41 -9.498 8.932 4.130 1.00 0.39 H new ATOM 0 HB3 LEU A 41 -8.464 10.233 4.687 1.00 0.39 H new ATOM 0 HG LEU A 41 -9.767 10.220 1.953 1.00 0.49 H new ATOM 0 HD11 LEU A 41 -11.439 11.763 2.891 1.00 0.86 H new ATOM 0 HD12 LEU A 41 -11.516 10.161 3.661 1.00 0.86 H new ATOM 0 HD13 LEU A 41 -10.747 11.521 4.513 1.00 0.86 H new ATOM 0 HD21 LEU A 41 -9.303 12.648 2.076 1.00 0.77 H new ATOM 0 HD22 LEU A 41 -8.547 12.415 3.670 1.00 0.77 H new ATOM 0 HD23 LEU A 41 -7.811 11.688 2.222 1.00 0.77 H new ATOM 604 N SER A 42 -7.270 6.813 3.651 1.00 0.16 N ATOM 605 CA SER A 42 -6.691 5.721 4.298 1.00 0.19 C ATOM 606 C SER A 42 -5.266 5.615 3.830 1.00 0.15 C ATOM 607 O SER A 42 -4.379 5.433 4.617 1.00 0.15 O ATOM 608 CB SER A 42 -7.425 4.466 3.870 1.00 0.30 C ATOM 609 OG SER A 42 -8.832 4.695 3.769 1.00 0.71 O ATOM 0 H SER A 42 -7.938 6.557 2.924 1.00 0.16 H new ATOM 0 HA SER A 42 -6.741 5.840 5.380 1.00 0.19 H new ATOM 0 HB2 SER A 42 -7.040 4.127 2.908 1.00 0.30 H new ATOM 0 HB3 SER A 42 -7.235 3.668 4.588 1.00 0.30 H new ATOM 0 HG SER A 42 -9.306 4.097 4.384 1.00 0.71 H new ATOM 615 N MET A 43 -5.065 5.870 2.536 1.00 0.18 N ATOM 616 CA MET A 43 -3.814 5.590 1.869 1.00 0.21 C ATOM 617 C MET A 43 -2.702 6.413 2.440 1.00 0.18 C ATOM 618 O MET A 43 -1.579 5.967 2.529 1.00 0.21 O ATOM 619 CB MET A 43 -3.942 5.844 0.389 1.00 0.28 C ATOM 620 CG MET A 43 -2.810 5.255 -0.389 1.00 0.39 C ATOM 621 SD MET A 43 -2.722 3.491 -0.101 1.00 0.42 S ATOM 622 CE MET A 43 -4.298 2.980 -0.749 1.00 0.34 C ATOM 0 H MET A 43 -5.775 6.278 1.928 1.00 0.18 H new ATOM 0 HA MET A 43 -3.575 4.539 2.029 1.00 0.21 H new ATOM 0 HB2 MET A 43 -4.882 5.425 0.031 1.00 0.28 H new ATOM 0 HB3 MET A 43 -3.983 6.918 0.209 1.00 0.28 H new ATOM 0 HG2 MET A 43 -2.947 5.452 -1.452 1.00 0.39 H new ATOM 0 HG3 MET A 43 -1.872 5.727 -0.096 1.00 0.39 H new ATOM 0 HE1 MET A 43 -4.432 1.911 -0.580 1.00 0.34 H new ATOM 0 HE2 MET A 43 -5.094 3.529 -0.246 1.00 0.34 H new ATOM 0 HE3 MET A 43 -4.336 3.186 -1.819 1.00 0.34 H new ATOM 632 N VAL A 44 -3.054 7.588 2.862 1.00 0.19 N ATOM 633 CA VAL A 44 -2.146 8.508 3.493 1.00 0.22 C ATOM 634 C VAL A 44 -1.506 7.817 4.695 1.00 0.20 C ATOM 635 O VAL A 44 -0.305 7.555 4.718 1.00 0.35 O ATOM 636 CB VAL A 44 -2.935 9.741 3.973 1.00 0.34 C ATOM 637 CG1 VAL A 44 -2.004 10.831 4.486 1.00 0.45 C ATOM 638 CG2 VAL A 44 -3.826 10.254 2.859 1.00 0.49 C ATOM 0 H VAL A 44 -4.005 7.947 2.777 1.00 0.19 H new ATOM 0 HA VAL A 44 -1.374 8.819 2.789 1.00 0.22 H new ATOM 0 HB VAL A 44 -3.567 9.442 4.809 1.00 0.34 H new ATOM 0 HG11 VAL A 44 -2.593 11.687 4.817 1.00 0.45 H new ATOM 0 HG12 VAL A 44 -1.420 10.447 5.323 1.00 0.45 H new ATOM 0 HG13 VAL A 44 -1.331 11.141 3.686 1.00 0.45 H new ATOM 0 HG21 VAL A 44 -4.380 11.126 3.208 1.00 0.49 H new ATOM 0 HG22 VAL A 44 -3.213 10.533 2.002 1.00 0.49 H new ATOM 0 HG23 VAL A 44 -4.527 9.473 2.565 1.00 0.49 H new ATOM 648 N GLU A 45 -2.338 7.444 5.629 1.00 0.13 N ATOM 649 CA GLU A 45 -1.905 6.839 6.856 1.00 0.14 C ATOM 650 C GLU A 45 -1.393 5.417 6.602 1.00 0.16 C ATOM 651 O GLU A 45 -0.505 4.935 7.314 1.00 0.25 O ATOM 652 CB GLU A 45 -3.064 6.844 7.843 1.00 0.20 C ATOM 653 CG GLU A 45 -3.667 8.227 8.066 1.00 0.31 C ATOM 654 CD GLU A 45 -2.697 9.202 8.684 1.00 1.00 C ATOM 655 OE1 GLU A 45 -1.852 9.751 7.957 1.00 1.85 O ATOM 656 OE2 GLU A 45 -2.754 9.438 9.904 1.00 1.07 O ATOM 0 H GLU A 45 -3.349 7.554 5.557 1.00 0.13 H new ATOM 0 HA GLU A 45 -1.078 7.410 7.279 1.00 0.14 H new ATOM 0 HB2 GLU A 45 -3.842 6.171 7.481 1.00 0.20 H new ATOM 0 HB3 GLU A 45 -2.719 6.448 8.798 1.00 0.20 H new ATOM 0 HG2 GLU A 45 -4.014 8.624 7.112 1.00 0.31 H new ATOM 0 HG3 GLU A 45 -4.542 8.136 8.710 1.00 0.31 H new ATOM 663 N VAL A 46 -1.942 4.763 5.569 1.00 0.15 N ATOM 664 CA VAL A 46 -1.520 3.431 5.186 1.00 0.20 C ATOM 665 C VAL A 46 -0.066 3.438 4.720 1.00 0.24 C ATOM 666 O VAL A 46 0.761 2.679 5.238 1.00 0.30 O ATOM 667 CB VAL A 46 -2.450 2.778 4.081 1.00 0.21 C ATOM 668 CG1 VAL A 46 -1.870 1.468 3.570 1.00 0.22 C ATOM 669 CG2 VAL A 46 -3.834 2.486 4.638 1.00 0.22 C ATOM 0 H VAL A 46 -2.685 5.149 4.986 1.00 0.15 H new ATOM 0 HA VAL A 46 -1.610 2.812 6.079 1.00 0.20 H new ATOM 0 HB VAL A 46 -2.515 3.497 3.265 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -2.533 1.047 2.814 1.00 0.22 H new ATOM 0 HG12 VAL A 46 -0.889 1.651 3.132 1.00 0.22 H new ATOM 0 HG13 VAL A 46 -1.772 0.766 4.398 1.00 0.22 H new ATOM 0 HG21 VAL A 46 -4.452 2.038 3.860 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -3.750 1.795 5.477 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -4.293 3.415 4.977 1.00 0.22 H new ATOM 679 N VAL A 47 0.276 4.316 3.791 1.00 0.30 N ATOM 680 CA VAL A 47 1.587 4.268 3.236 1.00 0.51 C ATOM 681 C VAL A 47 2.588 4.886 4.171 1.00 0.37 C ATOM 682 O VAL A 47 3.687 4.409 4.259 1.00 0.31 O ATOM 683 CB VAL A 47 1.676 4.879 1.831 1.00 0.91 C ATOM 684 CG1 VAL A 47 2.982 4.502 1.179 1.00 1.49 C ATOM 685 CG2 VAL A 47 0.530 4.409 0.984 1.00 0.96 C ATOM 0 H VAL A 47 -0.331 5.048 3.423 1.00 0.30 H new ATOM 0 HA VAL A 47 1.833 3.213 3.115 1.00 0.51 H new ATOM 0 HB VAL A 47 1.626 5.964 1.923 1.00 0.91 H new ATOM 0 HG11 VAL A 47 3.032 4.942 0.183 1.00 1.49 H new ATOM 0 HG12 VAL A 47 3.810 4.874 1.782 1.00 1.49 H new ATOM 0 HG13 VAL A 47 3.049 3.417 1.100 1.00 1.49 H new ATOM 0 HG21 VAL A 47 0.607 4.851 -0.010 1.00 0.96 H new ATOM 0 HG22 VAL A 47 0.560 3.323 0.901 1.00 0.96 H new ATOM 0 HG23 VAL A 47 -0.411 4.712 1.444 1.00 0.96 H new ATOM 695 N VAL A 48 2.180 5.883 4.943 1.00 0.39 N ATOM 696 CA VAL A 48 3.088 6.470 5.930 1.00 0.39 C ATOM 697 C VAL A 48 3.433 5.446 7.027 1.00 0.30 C ATOM 698 O VAL A 48 4.477 5.508 7.670 1.00 0.37 O ATOM 699 CB VAL A 48 2.550 7.815 6.511 1.00 0.48 C ATOM 700 CG1 VAL A 48 3.437 8.359 7.623 1.00 0.84 C ATOM 701 CG2 VAL A 48 2.464 8.833 5.397 1.00 0.76 C ATOM 0 H VAL A 48 1.249 6.298 4.911 1.00 0.39 H new ATOM 0 HA VAL A 48 4.015 6.726 5.416 1.00 0.39 H new ATOM 0 HB VAL A 48 1.566 7.624 6.940 1.00 0.48 H new ATOM 0 HG11 VAL A 48 3.021 9.295 7.995 1.00 0.84 H new ATOM 0 HG12 VAL A 48 3.486 7.635 8.437 1.00 0.84 H new ATOM 0 HG13 VAL A 48 4.440 8.536 7.235 1.00 0.84 H new ATOM 0 HG21 VAL A 48 2.089 9.776 5.794 1.00 0.76 H new ATOM 0 HG22 VAL A 48 3.454 8.988 4.968 1.00 0.76 H new ATOM 0 HG23 VAL A 48 1.787 8.470 4.624 1.00 0.76 H new ATOM 711 N ALA A 49 2.582 4.457 7.177 1.00 0.20 N ATOM 712 CA ALA A 49 2.853 3.359 8.089 1.00 0.19 C ATOM 713 C ALA A 49 3.768 2.363 7.382 1.00 0.18 C ATOM 714 O ALA A 49 4.756 1.874 7.947 1.00 0.25 O ATOM 715 CB ALA A 49 1.550 2.703 8.523 1.00 0.22 C ATOM 0 H ALA A 49 1.694 4.386 6.680 1.00 0.20 H new ATOM 0 HA ALA A 49 3.348 3.725 8.989 1.00 0.19 H new ATOM 0 HB1 ALA A 49 1.766 1.882 9.206 1.00 0.22 H new ATOM 0 HB2 ALA A 49 0.923 3.438 9.027 1.00 0.22 H new ATOM 0 HB3 ALA A 49 1.027 2.319 7.647 1.00 0.22 H new ATOM 721 N ALA A 50 3.468 2.129 6.114 1.00 0.15 N ATOM 722 CA ALA A 50 4.239 1.241 5.266 1.00 0.18 C ATOM 723 C ALA A 50 5.690 1.731 5.114 1.00 0.18 C ATOM 724 O ALA A 50 6.626 0.941 5.171 1.00 0.20 O ATOM 725 CB ALA A 50 3.580 1.111 3.904 1.00 0.21 C ATOM 0 H ALA A 50 2.672 2.557 5.641 1.00 0.15 H new ATOM 0 HA ALA A 50 4.266 0.261 5.742 1.00 0.18 H new ATOM 0 HB1 ALA A 50 4.169 0.442 3.277 1.00 0.21 H new ATOM 0 HB2 ALA A 50 2.575 0.706 4.023 1.00 0.21 H new ATOM 0 HB3 ALA A 50 3.522 2.092 3.433 1.00 0.21 H new ATOM 731 N GLU A 51 5.859 3.041 4.956 1.00 0.20 N ATOM 732 CA GLU A 51 7.177 3.674 4.807 1.00 0.23 C ATOM 733 C GLU A 51 8.042 3.346 5.980 1.00 0.24 C ATOM 734 O GLU A 51 9.235 3.132 5.847 1.00 0.29 O ATOM 735 CB GLU A 51 7.078 5.185 4.795 1.00 0.23 C ATOM 736 CG GLU A 51 6.255 5.802 3.689 1.00 0.29 C ATOM 737 CD GLU A 51 6.123 7.299 3.870 1.00 0.36 C ATOM 738 OE1 GLU A 51 5.786 7.734 4.972 1.00 0.59 O ATOM 739 OE2 GLU A 51 6.406 8.067 2.936 1.00 0.73 O ATOM 0 H GLU A 51 5.083 3.702 4.927 1.00 0.20 H new ATOM 0 HA GLU A 51 7.587 3.302 3.868 1.00 0.23 H new ATOM 0 HB2 GLU A 51 6.661 5.506 5.749 1.00 0.23 H new ATOM 0 HB3 GLU A 51 8.088 5.592 4.735 1.00 0.23 H new ATOM 0 HG2 GLU A 51 6.719 5.590 2.726 1.00 0.29 H new ATOM 0 HG3 GLU A 51 5.265 5.347 3.673 1.00 0.29 H new ATOM 746 N GLU A 52 7.423 3.306 7.117 1.00 0.24 N ATOM 747 CA GLU A 52 8.105 3.115 8.355 1.00 0.30 C ATOM 748 C GLU A 52 8.420 1.648 8.597 1.00 0.28 C ATOM 749 O GLU A 52 9.563 1.290 8.867 1.00 0.41 O ATOM 750 CB GLU A 52 7.264 3.703 9.480 1.00 0.41 C ATOM 751 CG GLU A 52 7.072 5.214 9.375 1.00 1.14 C ATOM 752 CD GLU A 52 8.376 5.979 9.387 1.00 1.75 C ATOM 753 OE1 GLU A 52 8.885 6.307 10.482 1.00 2.46 O ATOM 754 OE2 GLU A 52 8.925 6.269 8.296 1.00 2.26 O ATOM 0 H GLU A 52 6.412 3.407 7.212 1.00 0.24 H new ATOM 0 HA GLU A 52 9.063 3.633 8.320 1.00 0.30 H new ATOM 0 HB2 GLU A 52 6.287 3.220 9.482 1.00 0.41 H new ATOM 0 HB3 GLU A 52 7.736 3.471 10.435 1.00 0.41 H new ATOM 0 HG2 GLU A 52 6.532 5.443 8.456 1.00 1.14 H new ATOM 0 HG3 GLU A 52 6.450 5.554 10.203 1.00 1.14 H new ATOM 761 N ARG A 53 7.426 0.800 8.398 1.00 0.21 N ATOM 762 CA ARG A 53 7.555 -0.620 8.696 1.00 0.23 C ATOM 763 C ARG A 53 8.406 -1.331 7.648 1.00 0.23 C ATOM 764 O ARG A 53 9.093 -2.304 7.941 1.00 0.32 O ATOM 765 CB ARG A 53 6.172 -1.265 8.788 1.00 0.25 C ATOM 766 CG ARG A 53 5.409 -1.309 7.487 1.00 0.23 C ATOM 767 CD ARG A 53 4.035 -1.899 7.651 1.00 0.34 C ATOM 768 NE ARG A 53 4.047 -3.294 8.110 1.00 0.86 N ATOM 769 CZ ARG A 53 3.058 -3.848 8.829 1.00 0.84 C ATOM 770 NH1 ARG A 53 2.166 -3.076 9.443 1.00 1.08 N ATOM 771 NH2 ARG A 53 2.994 -5.168 8.983 1.00 1.72 N ATOM 0 H ARG A 53 6.514 1.070 8.029 1.00 0.21 H new ATOM 0 HA ARG A 53 8.059 -0.721 9.657 1.00 0.23 H new ATOM 0 HB2 ARG A 53 6.285 -2.283 9.162 1.00 0.25 H new ATOM 0 HB3 ARG A 53 5.580 -0.719 9.523 1.00 0.25 H new ATOM 0 HG2 ARG A 53 5.323 -0.300 7.084 1.00 0.23 H new ATOM 0 HG3 ARG A 53 5.970 -1.896 6.759 1.00 0.23 H new ATOM 0 HD2 ARG A 53 3.472 -1.296 8.363 1.00 0.34 H new ATOM 0 HD3 ARG A 53 3.508 -1.843 6.698 1.00 0.34 H new ATOM 0 HE ARG A 53 4.851 -3.874 7.869 1.00 0.86 H new ATOM 0 HH11 ARG A 53 2.233 -2.061 9.368 1.00 1.08 H new ATOM 0 HH12 ARG A 53 1.415 -3.499 9.989 1.00 1.08 H new ATOM 0 HH21 ARG A 53 3.699 -5.766 8.553 1.00 1.72 H new ATOM 0 HH22 ARG A 53 2.239 -5.582 9.531 1.00 1.72 H new ATOM 785 N PHE A 54 8.353 -0.837 6.434 1.00 0.17 N ATOM 786 CA PHE A 54 9.096 -1.423 5.350 1.00 0.19 C ATOM 787 C PHE A 54 10.385 -0.675 5.105 1.00 0.20 C ATOM 788 O PHE A 54 11.210 -1.114 4.315 1.00 0.28 O ATOM 789 CB PHE A 54 8.249 -1.484 4.072 1.00 0.19 C ATOM 790 CG PHE A 54 7.041 -2.378 4.163 1.00 0.22 C ATOM 791 CD1 PHE A 54 7.181 -3.731 4.407 1.00 0.26 C ATOM 792 CD2 PHE A 54 5.771 -1.867 3.986 1.00 0.27 C ATOM 793 CE1 PHE A 54 6.074 -4.553 4.481 1.00 0.32 C ATOM 794 CE2 PHE A 54 4.662 -2.684 4.061 1.00 0.32 C ATOM 795 CZ PHE A 54 4.815 -4.026 4.309 1.00 0.34 C ATOM 0 H PHE A 54 7.797 -0.023 6.173 1.00 0.17 H new ATOM 0 HA PHE A 54 9.350 -2.444 5.636 1.00 0.19 H new ATOM 0 HB2 PHE A 54 7.920 -0.475 3.821 1.00 0.19 H new ATOM 0 HB3 PHE A 54 8.878 -1.828 3.251 1.00 0.19 H new ATOM 0 HD1 PHE A 54 8.167 -4.150 4.541 1.00 0.26 H new ATOM 0 HD2 PHE A 54 5.644 -0.813 3.786 1.00 0.27 H new ATOM 0 HE1 PHE A 54 6.196 -5.609 4.674 1.00 0.32 H new ATOM 0 HE2 PHE A 54 3.674 -2.269 3.925 1.00 0.32 H new ATOM 0 HZ PHE A 54 3.948 -4.667 4.369 1.00 0.34 H new ATOM 805 N ASP A 55 10.511 0.498 5.756 1.00 0.19 N ATOM 806 CA ASP A 55 11.707 1.402 5.691 1.00 0.26 C ATOM 807 C ASP A 55 11.928 2.001 4.291 1.00 0.29 C ATOM 808 O ASP A 55 12.706 2.925 4.107 1.00 0.47 O ATOM 809 CB ASP A 55 12.982 0.683 6.186 1.00 0.36 C ATOM 810 CG ASP A 55 14.217 1.571 6.198 1.00 0.93 C ATOM 811 OD1 ASP A 55 14.397 2.326 7.176 1.00 1.06 O ATOM 812 OD2 ASP A 55 15.032 1.523 5.239 1.00 1.56 O ATOM 0 H ASP A 55 9.774 0.864 6.359 1.00 0.19 H new ATOM 0 HA ASP A 55 11.496 2.235 6.362 1.00 0.26 H new ATOM 0 HB2 ASP A 55 12.807 0.304 7.193 1.00 0.36 H new ATOM 0 HB3 ASP A 55 13.172 -0.181 5.549 1.00 0.36 H new ATOM 817 N VAL A 56 11.137 1.572 3.353 1.00 0.22 N ATOM 818 CA VAL A 56 11.372 1.885 1.961 1.00 0.29 C ATOM 819 C VAL A 56 10.902 3.288 1.639 1.00 0.25 C ATOM 820 O VAL A 56 11.531 4.004 0.862 1.00 0.34 O ATOM 821 CB VAL A 56 10.707 0.823 1.028 1.00 0.42 C ATOM 822 CG1 VAL A 56 9.211 0.733 1.243 1.00 0.93 C ATOM 823 CG2 VAL A 56 11.022 1.089 -0.420 1.00 1.16 C ATOM 0 H VAL A 56 10.312 0.997 3.522 1.00 0.22 H new ATOM 0 HA VAL A 56 12.446 1.849 1.778 1.00 0.29 H new ATOM 0 HB VAL A 56 11.135 -0.143 1.298 1.00 0.42 H new ATOM 0 HG11 VAL A 56 8.792 -0.018 0.573 1.00 0.93 H new ATOM 0 HG12 VAL A 56 9.008 0.451 2.276 1.00 0.93 H new ATOM 0 HG13 VAL A 56 8.755 1.701 1.035 1.00 0.93 H new ATOM 0 HG21 VAL A 56 10.544 0.332 -1.041 1.00 1.16 H new ATOM 0 HG22 VAL A 56 10.649 2.075 -0.698 1.00 1.16 H new ATOM 0 HG23 VAL A 56 12.101 1.053 -0.570 1.00 1.16 H new ATOM 833 N LYS A 57 9.838 3.677 2.315 1.00 0.20 N ATOM 834 CA LYS A 57 9.211 4.974 2.158 1.00 0.23 C ATOM 835 C LYS A 57 8.679 5.257 0.748 1.00 0.22 C ATOM 836 O LYS A 57 9.428 5.529 -0.186 1.00 0.31 O ATOM 837 CB LYS A 57 10.081 6.129 2.705 1.00 0.33 C ATOM 838 CG LYS A 57 9.484 7.506 2.448 1.00 0.72 C ATOM 839 CD LYS A 57 10.152 8.607 3.246 1.00 1.20 C ATOM 840 CE LYS A 57 9.891 8.455 4.740 1.00 1.08 C ATOM 841 NZ LYS A 57 10.392 9.613 5.506 1.00 1.48 N ATOM 0 H LYS A 57 9.375 3.085 3.005 1.00 0.20 H new ATOM 0 HA LYS A 57 8.321 4.924 2.786 1.00 0.23 H new ATOM 0 HB2 LYS A 57 10.218 5.995 3.778 1.00 0.33 H new ATOM 0 HB3 LYS A 57 11.069 6.078 2.248 1.00 0.33 H new ATOM 0 HG2 LYS A 57 9.564 7.737 1.386 1.00 0.72 H new ATOM 0 HG3 LYS A 57 8.421 7.485 2.690 1.00 0.72 H new ATOM 0 HD2 LYS A 57 11.226 8.591 3.060 1.00 1.20 H new ATOM 0 HD3 LYS A 57 9.784 9.576 2.909 1.00 1.20 H new ATOM 0 HE2 LYS A 57 8.821 8.341 4.912 1.00 1.08 H new ATOM 0 HE3 LYS A 57 10.370 7.545 5.102 1.00 1.08 H new ATOM 0 HZ1 LYS A 57 10.195 9.471 6.517 1.00 1.48 H new ATOM 0 HZ2 LYS A 57 11.418 9.707 5.362 1.00 1.48 H new ATOM 0 HZ3 LYS A 57 9.916 10.478 5.179 1.00 1.48 H new ATOM 855 N ILE A 58 7.381 5.158 0.615 1.00 0.18 N ATOM 856 CA ILE A 58 6.718 5.535 -0.595 1.00 0.20 C ATOM 857 C ILE A 58 5.916 6.731 -0.213 1.00 0.22 C ATOM 858 O ILE A 58 5.020 6.610 0.601 1.00 0.34 O ATOM 859 CB ILE A 58 5.695 4.476 -1.184 1.00 0.22 C ATOM 860 CG1 ILE A 58 6.219 3.038 -1.138 1.00 0.25 C ATOM 861 CG2 ILE A 58 5.326 4.854 -2.614 1.00 0.28 C ATOM 862 CD1 ILE A 58 6.169 2.407 0.240 1.00 0.52 C ATOM 0 H ILE A 58 6.759 4.813 1.346 1.00 0.18 H new ATOM 0 HA ILE A 58 7.477 5.671 -1.366 1.00 0.20 H new ATOM 0 HB ILE A 58 4.811 4.504 -0.547 1.00 0.22 H new ATOM 0 HG12 ILE A 58 5.636 2.427 -1.827 1.00 0.25 H new ATOM 0 HG13 ILE A 58 7.249 3.026 -1.495 1.00 0.25 H new ATOM 0 HG21 ILE A 58 4.623 4.123 -3.014 1.00 0.28 H new ATOM 0 HG22 ILE A 58 4.866 5.842 -2.622 1.00 0.28 H new ATOM 0 HG23 ILE A 58 6.225 4.867 -3.230 1.00 0.28 H new ATOM 0 HD11 ILE A 58 6.557 1.390 0.189 1.00 0.52 H new ATOM 0 HD12 ILE A 58 6.776 2.992 0.931 1.00 0.52 H new ATOM 0 HD13 ILE A 58 5.138 2.385 0.593 1.00 0.52 H new ATOM 874 N PRO A 59 6.252 7.898 -0.699 1.00 0.23 N ATOM 875 CA PRO A 59 5.462 9.080 -0.413 1.00 0.25 C ATOM 876 C PRO A 59 4.058 8.865 -0.954 1.00 0.19 C ATOM 877 O PRO A 59 3.922 8.290 -2.039 1.00 0.19 O ATOM 878 CB PRO A 59 6.162 10.179 -1.225 1.00 0.34 C ATOM 879 CG PRO A 59 7.537 9.661 -1.478 1.00 0.41 C ATOM 880 CD PRO A 59 7.417 8.174 -1.548 1.00 0.34 C ATOM 0 HA PRO A 59 5.387 9.316 0.648 1.00 0.25 H new ATOM 0 HB2 PRO A 59 5.636 10.374 -2.160 1.00 0.34 H new ATOM 0 HB3 PRO A 59 6.190 11.119 -0.674 1.00 0.34 H new ATOM 0 HG2 PRO A 59 7.939 10.063 -2.408 1.00 0.41 H new ATOM 0 HG3 PRO A 59 8.218 9.959 -0.681 1.00 0.41 H new ATOM 0 HD2 PRO A 59 7.262 7.829 -2.570 1.00 0.34 H new ATOM 0 HD3 PRO A 59 8.314 7.678 -1.176 1.00 0.34 H new ATOM 888 N ASP A 60 3.012 9.246 -0.204 1.00 0.21 N ATOM 889 CA ASP A 60 1.628 9.149 -0.725 1.00 0.26 C ATOM 890 C ASP A 60 1.538 9.768 -2.150 1.00 0.25 C ATOM 891 O ASP A 60 0.888 9.234 -3.038 1.00 0.35 O ATOM 892 CB ASP A 60 0.564 9.773 0.232 1.00 0.36 C ATOM 893 CG ASP A 60 0.597 11.289 0.296 1.00 0.65 C ATOM 894 OD1 ASP A 60 1.372 11.840 1.082 1.00 0.88 O ATOM 895 OD2 ASP A 60 -0.175 11.957 -0.443 1.00 0.95 O ATOM 0 H ASP A 60 3.087 9.616 0.743 1.00 0.21 H new ATOM 0 HA ASP A 60 1.389 8.087 -0.785 1.00 0.26 H new ATOM 0 HB2 ASP A 60 -0.428 9.456 -0.090 1.00 0.36 H new ATOM 0 HB3 ASP A 60 0.716 9.375 1.235 1.00 0.36 H new ATOM 900 N ASP A 61 2.295 10.819 -2.372 1.00 0.22 N ATOM 901 CA ASP A 61 2.396 11.474 -3.691 1.00 0.26 C ATOM 902 C ASP A 61 2.881 10.504 -4.773 1.00 0.27 C ATOM 903 O ASP A 61 2.449 10.565 -5.905 1.00 0.33 O ATOM 904 CB ASP A 61 3.325 12.693 -3.600 1.00 0.36 C ATOM 905 CG ASP A 61 3.662 13.311 -4.941 1.00 0.75 C ATOM 906 OD1 ASP A 61 2.803 13.991 -5.532 1.00 0.81 O ATOM 907 OD2 ASP A 61 4.810 13.161 -5.405 1.00 1.16 O ATOM 0 H ASP A 61 2.867 11.258 -1.651 1.00 0.22 H new ATOM 0 HA ASP A 61 1.398 11.805 -3.979 1.00 0.26 H new ATOM 0 HB2 ASP A 61 2.855 13.449 -2.971 1.00 0.36 H new ATOM 0 HB3 ASP A 61 4.250 12.396 -3.105 1.00 0.36 H new ATOM 912 N ASP A 62 3.745 9.606 -4.402 1.00 0.25 N ATOM 913 CA ASP A 62 4.279 8.627 -5.351 1.00 0.28 C ATOM 914 C ASP A 62 3.399 7.399 -5.401 1.00 0.26 C ATOM 915 O ASP A 62 3.172 6.825 -6.460 1.00 0.36 O ATOM 916 CB ASP A 62 5.716 8.218 -5.043 1.00 0.33 C ATOM 917 CG ASP A 62 6.294 7.377 -6.155 1.00 0.89 C ATOM 918 OD1 ASP A 62 6.385 7.862 -7.286 1.00 1.58 O ATOM 919 OD2 ASP A 62 6.671 6.213 -5.922 1.00 1.58 O ATOM 0 H ASP A 62 4.106 9.517 -3.452 1.00 0.25 H new ATOM 0 HA ASP A 62 4.285 9.118 -6.324 1.00 0.28 H new ATOM 0 HB2 ASP A 62 6.328 9.109 -4.901 1.00 0.33 H new ATOM 0 HB3 ASP A 62 5.745 7.659 -4.108 1.00 0.33 H new ATOM 924 N VAL A 63 2.868 7.029 -4.239 1.00 0.21 N ATOM 925 CA VAL A 63 2.050 5.831 -4.062 1.00 0.25 C ATOM 926 C VAL A 63 0.798 5.838 -4.943 1.00 0.24 C ATOM 927 O VAL A 63 0.207 4.811 -5.190 1.00 0.26 O ATOM 928 CB VAL A 63 1.713 5.500 -2.573 1.00 0.40 C ATOM 929 CG1 VAL A 63 0.544 6.275 -2.054 1.00 0.51 C ATOM 930 CG2 VAL A 63 1.500 4.029 -2.375 1.00 0.73 C ATOM 0 H VAL A 63 2.996 7.562 -3.379 1.00 0.21 H new ATOM 0 HA VAL A 63 2.683 5.013 -4.405 1.00 0.25 H new ATOM 0 HB VAL A 63 2.582 5.808 -1.991 1.00 0.40 H new ATOM 0 HG11 VAL A 63 0.359 6.002 -1.015 1.00 0.51 H new ATOM 0 HG12 VAL A 63 0.758 7.342 -2.116 1.00 0.51 H new ATOM 0 HG13 VAL A 63 -0.338 6.047 -2.652 1.00 0.51 H new ATOM 0 HG21 VAL A 63 1.267 3.833 -1.328 1.00 0.73 H new ATOM 0 HG22 VAL A 63 0.672 3.694 -3.000 1.00 0.73 H new ATOM 0 HG23 VAL A 63 2.406 3.490 -2.653 1.00 0.73 H new ATOM 940 N LYS A 64 0.389 7.021 -5.399 1.00 0.29 N ATOM 941 CA LYS A 64 -0.732 7.142 -6.325 1.00 0.37 C ATOM 942 C LYS A 64 -0.438 6.365 -7.606 1.00 0.34 C ATOM 943 O LYS A 64 -1.346 5.861 -8.267 1.00 0.42 O ATOM 944 CB LYS A 64 -1.045 8.608 -6.673 1.00 0.51 C ATOM 945 CG LYS A 64 0.073 9.333 -7.398 1.00 0.58 C ATOM 946 CD LYS A 64 -0.296 10.767 -7.742 1.00 0.72 C ATOM 947 CE LYS A 64 -0.593 11.609 -6.501 1.00 0.61 C ATOM 948 NZ LYS A 64 -0.838 13.022 -6.848 1.00 0.87 N ATOM 0 H LYS A 64 0.819 7.909 -5.141 1.00 0.29 H new ATOM 0 HA LYS A 64 -1.608 6.725 -5.827 1.00 0.37 H new ATOM 0 HB2 LYS A 64 -1.942 8.638 -7.291 1.00 0.51 H new ATOM 0 HB3 LYS A 64 -1.274 9.146 -5.753 1.00 0.51 H new ATOM 0 HG2 LYS A 64 0.968 9.330 -6.776 1.00 0.58 H new ATOM 0 HG3 LYS A 64 0.319 8.794 -8.313 1.00 0.58 H new ATOM 0 HD2 LYS A 64 0.520 11.225 -8.301 1.00 0.72 H new ATOM 0 HD3 LYS A 64 -1.169 10.768 -8.395 1.00 0.72 H new ATOM 0 HE2 LYS A 64 -1.464 11.204 -5.986 1.00 0.61 H new ATOM 0 HE3 LYS A 64 0.246 11.544 -5.808 1.00 0.61 H new ATOM 0 HZ1 LYS A 64 -1.036 13.563 -5.982 1.00 0.87 H new ATOM 0 HZ2 LYS A 64 0.003 13.415 -7.317 1.00 0.87 H new ATOM 0 HZ3 LYS A 64 -1.654 13.085 -7.490 1.00 0.87 H new ATOM 962 N ASN A 65 0.849 6.237 -7.915 1.00 0.30 N ATOM 963 CA ASN A 65 1.282 5.504 -9.096 1.00 0.36 C ATOM 964 C ASN A 65 1.152 4.031 -8.832 1.00 0.34 C ATOM 965 O ASN A 65 1.099 3.226 -9.755 1.00 0.56 O ATOM 966 CB ASN A 65 2.744 5.807 -9.481 1.00 0.49 C ATOM 967 CG ASN A 65 3.005 7.241 -9.897 1.00 0.64 C ATOM 968 OD1 ASN A 65 2.851 7.593 -11.063 1.00 1.09 O ATOM 969 ND2 ASN A 65 3.448 8.053 -8.975 1.00 0.67 N ATOM 0 H ASN A 65 1.609 6.632 -7.362 1.00 0.30 H new ATOM 0 HA ASN A 65 0.648 5.819 -9.925 1.00 0.36 H new ATOM 0 HB2 ASN A 65 3.386 5.566 -8.634 1.00 0.49 H new ATOM 0 HB3 ASN A 65 3.034 5.147 -10.299 1.00 0.49 H new ATOM 0 HD21 ASN A 65 3.679 9.017 -9.213 1.00 0.67 H new ATOM 0 HD22 ASN A 65 3.562 7.723 -8.017 1.00 0.67 H new ATOM 976 N LEU A 66 1.023 3.688 -7.560 1.00 0.22 N ATOM 977 CA LEU A 66 0.961 2.309 -7.130 1.00 0.23 C ATOM 978 C LEU A 66 -0.464 1.916 -6.917 1.00 0.37 C ATOM 979 O LEU A 66 -0.748 1.179 -6.030 1.00 0.89 O ATOM 980 CB LEU A 66 1.696 2.117 -5.819 1.00 0.25 C ATOM 981 CG LEU A 66 3.159 2.550 -5.774 1.00 0.30 C ATOM 982 CD1 LEU A 66 3.697 2.408 -4.388 1.00 0.41 C ATOM 983 CD2 LEU A 66 3.996 1.759 -6.728 1.00 0.31 C ATOM 0 H LEU A 66 0.959 4.363 -6.798 1.00 0.22 H new ATOM 0 HA LEU A 66 1.425 1.696 -7.903 1.00 0.23 H new ATOM 0 HB2 LEU A 66 1.157 2.664 -5.045 1.00 0.25 H new ATOM 0 HB3 LEU A 66 1.647 1.061 -5.555 1.00 0.25 H new ATOM 0 HG LEU A 66 3.203 3.597 -6.075 1.00 0.30 H new ATOM 0 HD11 LEU A 66 4.741 2.720 -4.369 1.00 0.41 H new ATOM 0 HD12 LEU A 66 3.119 3.033 -3.708 1.00 0.41 H new ATOM 0 HD13 LEU A 66 3.624 1.367 -4.074 1.00 0.41 H new ATOM 0 HD21 LEU A 66 5.031 2.095 -6.668 1.00 0.31 H new ATOM 0 HD22 LEU A 66 3.942 0.702 -6.469 1.00 0.31 H new ATOM 0 HD23 LEU A 66 3.626 1.903 -7.743 1.00 0.31 H new ATOM 995 N LYS A 67 -1.328 2.420 -7.768 1.00 0.26 N ATOM 996 CA LYS A 67 -2.791 2.145 -7.793 1.00 0.30 C ATOM 997 C LYS A 67 -3.212 0.698 -7.367 1.00 0.36 C ATOM 998 O LYS A 67 -4.295 0.507 -6.817 1.00 0.72 O ATOM 999 CB LYS A 67 -3.307 2.416 -9.199 1.00 0.45 C ATOM 1000 CG LYS A 67 -2.523 1.655 -10.261 1.00 1.06 C ATOM 1001 CD LYS A 67 -3.073 1.852 -11.654 1.00 1.55 C ATOM 1002 CE LYS A 67 -3.030 3.307 -12.088 1.00 1.97 C ATOM 1003 NZ LYS A 67 -3.409 3.451 -13.501 1.00 2.81 N ATOM 0 H LYS A 67 -1.042 3.065 -8.505 1.00 0.26 H new ATOM 0 HA LYS A 67 -3.232 2.805 -7.046 1.00 0.30 H new ATOM 0 HB2 LYS A 67 -4.359 2.136 -9.257 1.00 0.45 H new ATOM 0 HB3 LYS A 67 -3.249 3.485 -9.405 1.00 0.45 H new ATOM 0 HG2 LYS A 67 -1.482 1.978 -10.238 1.00 1.06 H new ATOM 0 HG3 LYS A 67 -2.532 0.592 -10.020 1.00 1.06 H new ATOM 0 HD2 LYS A 67 -2.500 1.248 -12.358 1.00 1.55 H new ATOM 0 HD3 LYS A 67 -4.102 1.494 -11.690 1.00 1.55 H new ATOM 0 HE2 LYS A 67 -3.705 3.895 -11.466 1.00 1.97 H new ATOM 0 HE3 LYS A 67 -2.027 3.705 -11.935 1.00 1.97 H new ATOM 0 HZ1 LYS A 67 -3.371 4.455 -13.770 1.00 2.81 H new ATOM 0 HZ2 LYS A 67 -2.750 2.908 -14.094 1.00 2.81 H new ATOM 0 HZ3 LYS A 67 -4.375 3.092 -13.640 1.00 2.81 H new ATOM 1017 N THR A 68 -2.387 -0.299 -7.642 1.00 0.21 N ATOM 1018 CA THR A 68 -2.704 -1.635 -7.246 1.00 0.19 C ATOM 1019 C THR A 68 -1.808 -2.096 -6.125 1.00 0.18 C ATOM 1020 O THR A 68 -0.699 -1.579 -5.948 1.00 0.25 O ATOM 1021 CB THR A 68 -2.621 -2.646 -8.404 1.00 0.22 C ATOM 1022 OG1 THR A 68 -1.328 -2.587 -9.027 1.00 0.34 O ATOM 1023 CG2 THR A 68 -3.682 -2.394 -9.431 1.00 0.22 C ATOM 0 H THR A 68 -1.500 -0.196 -8.136 1.00 0.21 H new ATOM 0 HA THR A 68 -3.739 -1.602 -6.906 1.00 0.19 H new ATOM 0 HB THR A 68 -2.779 -3.639 -7.983 1.00 0.22 H new ATOM 0 HG1 THR A 68 -1.345 -1.931 -9.755 1.00 0.34 H new ATOM 0 HG21 THR A 68 -3.593 -3.126 -10.233 1.00 0.22 H new ATOM 0 HG22 THR A 68 -4.665 -2.481 -8.968 1.00 0.22 H new ATOM 0 HG23 THR A 68 -3.561 -1.391 -9.840 1.00 0.22 H new ATOM 1031 N VAL A 69 -2.247 -3.111 -5.403 1.00 0.14 N ATOM 1032 CA VAL A 69 -1.429 -3.676 -4.347 1.00 0.14 C ATOM 1033 C VAL A 69 -0.146 -4.227 -4.948 1.00 0.16 C ATOM 1034 O VAL A 69 0.934 -4.101 -4.380 1.00 0.18 O ATOM 1035 CB VAL A 69 -2.108 -4.827 -3.616 1.00 0.15 C ATOM 1036 CG1 VAL A 69 -1.355 -5.083 -2.340 1.00 0.18 C ATOM 1037 CG2 VAL A 69 -3.575 -4.571 -3.337 1.00 0.15 C ATOM 0 H VAL A 69 -3.156 -3.557 -5.527 1.00 0.14 H new ATOM 0 HA VAL A 69 -1.246 -2.871 -3.636 1.00 0.14 H new ATOM 0 HB VAL A 69 -2.083 -5.706 -4.260 1.00 0.15 H new ATOM 0 HG11 VAL A 69 -1.824 -5.905 -1.799 1.00 0.18 H new ATOM 0 HG12 VAL A 69 -0.323 -5.345 -2.573 1.00 0.18 H new ATOM 0 HG13 VAL A 69 -1.371 -4.186 -1.722 1.00 0.18 H new ATOM 0 HG21 VAL A 69 -4.001 -5.428 -2.815 1.00 0.15 H new ATOM 0 HG22 VAL A 69 -3.677 -3.680 -2.717 1.00 0.15 H new ATOM 0 HG23 VAL A 69 -4.104 -4.421 -4.278 1.00 0.15 H new ATOM 1047 N GLY A 70 -0.283 -4.788 -6.124 1.00 0.17 N ATOM 1048 CA GLY A 70 0.830 -5.381 -6.820 1.00 0.20 C ATOM 1049 C GLY A 70 1.807 -4.349 -7.293 1.00 0.16 C ATOM 1050 O GLY A 70 2.977 -4.637 -7.456 1.00 0.17 O ATOM 0 H GLY A 70 -1.170 -4.846 -6.625 1.00 0.17 H new ATOM 0 HA2 GLY A 70 1.337 -6.085 -6.160 1.00 0.20 H new ATOM 0 HA3 GLY A 70 0.463 -5.951 -7.673 1.00 0.20 H new ATOM 1054 N ASP A 71 1.332 -3.135 -7.475 1.00 0.15 N ATOM 1055 CA ASP A 71 2.176 -2.048 -7.927 1.00 0.16 C ATOM 1056 C ASP A 71 2.992 -1.587 -6.744 1.00 0.14 C ATOM 1057 O ASP A 71 4.203 -1.396 -6.841 1.00 0.15 O ATOM 1058 CB ASP A 71 1.334 -0.895 -8.422 1.00 0.21 C ATOM 1059 CG ASP A 71 1.982 -0.133 -9.573 1.00 0.31 C ATOM 1060 OD1 ASP A 71 3.004 0.564 -9.321 1.00 0.46 O ATOM 1061 OD2 ASP A 71 1.479 -0.161 -10.710 1.00 0.62 O ATOM 0 H ASP A 71 0.359 -2.875 -7.316 1.00 0.15 H new ATOM 0 HA ASP A 71 2.813 -2.386 -8.744 1.00 0.16 H new ATOM 0 HB2 ASP A 71 0.364 -1.273 -8.745 1.00 0.21 H new ATOM 0 HB3 ASP A 71 1.149 -0.207 -7.597 1.00 0.21 H new ATOM 1066 N ALA A 72 2.317 -1.436 -5.597 1.00 0.15 N ATOM 1067 CA ALA A 72 2.987 -1.104 -4.339 1.00 0.16 C ATOM 1068 C ALA A 72 4.032 -2.140 -4.038 1.00 0.15 C ATOM 1069 O ALA A 72 5.182 -1.824 -3.806 1.00 0.17 O ATOM 1070 CB ALA A 72 1.995 -1.107 -3.219 1.00 0.21 C ATOM 0 H ALA A 72 1.305 -1.539 -5.517 1.00 0.15 H new ATOM 0 HA ALA A 72 3.443 -0.119 -4.435 1.00 0.16 H new ATOM 0 HB1 ALA A 72 2.500 -0.859 -2.285 1.00 0.21 H new ATOM 0 HB2 ALA A 72 1.218 -0.369 -3.419 1.00 0.21 H new ATOM 0 HB3 ALA A 72 1.543 -2.095 -3.136 1.00 0.21 H new ATOM 1076 N THR A 73 3.618 -3.384 -4.099 1.00 0.14 N ATOM 1077 CA THR A 73 4.468 -4.522 -3.836 1.00 0.16 C ATOM 1078 C THR A 73 5.614 -4.613 -4.876 1.00 0.18 C ATOM 1079 O THR A 73 6.660 -5.200 -4.617 1.00 0.28 O ATOM 1080 CB THR A 73 3.610 -5.820 -3.801 1.00 0.17 C ATOM 1081 OG1 THR A 73 2.521 -5.611 -2.894 1.00 0.19 O ATOM 1082 CG2 THR A 73 4.402 -7.017 -3.304 1.00 0.19 C ATOM 0 H THR A 73 2.660 -3.639 -4.338 1.00 0.14 H new ATOM 0 HA THR A 73 4.938 -4.399 -2.860 1.00 0.16 H new ATOM 0 HB THR A 73 3.272 -6.028 -4.816 1.00 0.17 H new ATOM 0 HG1 THR A 73 1.834 -5.064 -3.329 1.00 0.19 H new ATOM 0 HG21 THR A 73 3.762 -7.899 -3.297 1.00 0.19 H new ATOM 0 HG22 THR A 73 5.252 -7.191 -3.964 1.00 0.19 H new ATOM 0 HG23 THR A 73 4.761 -6.821 -2.294 1.00 0.19 H new ATOM 1090 N LYS A 74 5.421 -3.985 -6.026 1.00 0.15 N ATOM 1091 CA LYS A 74 6.422 -3.965 -7.069 1.00 0.18 C ATOM 1092 C LYS A 74 7.521 -3.019 -6.616 1.00 0.18 C ATOM 1093 O LYS A 74 8.700 -3.373 -6.602 1.00 0.26 O ATOM 1094 CB LYS A 74 5.817 -3.430 -8.370 1.00 0.23 C ATOM 1095 CG LYS A 74 6.460 -3.938 -9.641 1.00 0.39 C ATOM 1096 CD LYS A 74 6.024 -5.367 -9.933 1.00 1.21 C ATOM 1097 CE LYS A 74 4.508 -5.440 -10.138 1.00 1.65 C ATOM 1098 NZ LYS A 74 4.050 -6.795 -10.488 1.00 2.01 N ATOM 0 H LYS A 74 4.567 -3.478 -6.257 1.00 0.15 H new ATOM 0 HA LYS A 74 6.804 -4.970 -7.247 1.00 0.18 H new ATOM 0 HB2 LYS A 74 4.758 -3.687 -8.391 1.00 0.23 H new ATOM 0 HB3 LYS A 74 5.881 -2.342 -8.360 1.00 0.23 H new ATOM 0 HG2 LYS A 74 6.187 -3.292 -10.475 1.00 0.39 H new ATOM 0 HG3 LYS A 74 7.545 -3.896 -9.547 1.00 0.39 H new ATOM 0 HD2 LYS A 74 6.534 -5.733 -10.824 1.00 1.21 H new ATOM 0 HD3 LYS A 74 6.316 -6.017 -9.108 1.00 1.21 H new ATOM 0 HE2 LYS A 74 4.006 -5.114 -9.227 1.00 1.65 H new ATOM 0 HE3 LYS A 74 4.218 -4.747 -10.928 1.00 1.65 H new ATOM 0 HZ1 LYS A 74 3.018 -6.790 -10.616 1.00 2.01 H new ATOM 0 HZ2 LYS A 74 4.507 -7.098 -11.372 1.00 2.01 H new ATOM 0 HZ3 LYS A 74 4.301 -7.454 -9.724 1.00 2.01 H new ATOM 1112 N TYR A 75 7.101 -1.821 -6.217 1.00 0.15 N ATOM 1113 CA TYR A 75 7.969 -0.785 -5.727 1.00 0.16 C ATOM 1114 C TYR A 75 8.672 -1.245 -4.454 1.00 0.16 C ATOM 1115 O TYR A 75 9.901 -1.287 -4.384 1.00 0.18 O ATOM 1116 CB TYR A 75 7.106 0.467 -5.424 1.00 0.22 C ATOM 1117 CG TYR A 75 7.860 1.674 -4.894 1.00 0.26 C ATOM 1118 CD1 TYR A 75 8.294 1.725 -3.587 1.00 0.32 C ATOM 1119 CD2 TYR A 75 8.137 2.760 -5.707 1.00 0.49 C ATOM 1120 CE1 TYR A 75 8.967 2.812 -3.109 1.00 0.37 C ATOM 1121 CE2 TYR A 75 8.805 3.850 -5.235 1.00 0.56 C ATOM 1122 CZ TYR A 75 9.243 3.859 -3.928 1.00 0.44 C ATOM 1123 OH TYR A 75 9.889 4.967 -3.449 1.00 0.50 O ATOM 0 H TYR A 75 6.118 -1.549 -6.231 1.00 0.15 H new ATOM 0 HA TYR A 75 8.727 -0.552 -6.474 1.00 0.16 H new ATOM 0 HB2 TYR A 75 6.588 0.758 -6.338 1.00 0.22 H new ATOM 0 HB3 TYR A 75 6.341 0.191 -4.698 1.00 0.22 H new ATOM 0 HD1 TYR A 75 8.098 0.891 -2.930 1.00 0.32 H new ATOM 0 HD2 TYR A 75 7.817 2.743 -6.738 1.00 0.49 H new ATOM 0 HE1 TYR A 75 9.281 2.839 -2.076 1.00 0.37 H new ATOM 0 HE2 TYR A 75 8.989 4.698 -5.878 1.00 0.56 H new ATOM 0 HH TYR A 75 9.705 5.064 -2.491 1.00 0.50 H new ATOM 1133 N ILE A 76 7.874 -1.615 -3.474 1.00 0.16 N ATOM 1134 CA ILE A 76 8.335 -1.934 -2.143 1.00 0.18 C ATOM 1135 C ILE A 76 9.315 -3.118 -2.110 1.00 0.21 C ATOM 1136 O ILE A 76 10.325 -3.052 -1.423 1.00 0.32 O ATOM 1137 CB ILE A 76 7.131 -2.164 -1.172 1.00 0.18 C ATOM 1138 CG1 ILE A 76 6.285 -0.885 -1.098 1.00 0.20 C ATOM 1139 CG2 ILE A 76 7.608 -2.571 0.229 1.00 0.28 C ATOM 1140 CD1 ILE A 76 5.015 -1.007 -0.278 1.00 0.21 C ATOM 0 H ILE A 76 6.864 -1.704 -3.586 1.00 0.16 H new ATOM 0 HA ILE A 76 8.897 -1.067 -1.796 1.00 0.18 H new ATOM 0 HB ILE A 76 6.525 -2.982 -1.561 1.00 0.18 H new ATOM 0 HG12 ILE A 76 6.896 -0.086 -0.678 1.00 0.20 H new ATOM 0 HG13 ILE A 76 6.019 -0.584 -2.111 1.00 0.20 H new ATOM 0 HG21 ILE A 76 6.745 -2.723 0.877 1.00 0.28 H new ATOM 0 HG22 ILE A 76 8.180 -3.497 0.164 1.00 0.28 H new ATOM 0 HG23 ILE A 76 8.238 -1.783 0.642 1.00 0.28 H new ATOM 0 HD11 ILE A 76 4.485 -0.055 -0.284 1.00 0.21 H new ATOM 0 HD12 ILE A 76 4.377 -1.780 -0.707 1.00 0.21 H new ATOM 0 HD13 ILE A 76 5.269 -1.275 0.748 1.00 0.21 H new ATOM 1152 N LEU A 77 9.036 -4.172 -2.858 1.00 0.19 N ATOM 1153 CA LEU A 77 9.884 -5.361 -2.820 1.00 0.23 C ATOM 1154 C LEU A 77 11.203 -5.081 -3.559 1.00 0.29 C ATOM 1155 O LEU A 77 12.279 -5.442 -3.099 1.00 0.34 O ATOM 1156 CB LEU A 77 9.136 -6.555 -3.450 1.00 0.23 C ATOM 1157 CG LEU A 77 9.666 -7.982 -3.177 1.00 0.34 C ATOM 1158 CD1 LEU A 77 8.608 -8.993 -3.579 1.00 0.92 C ATOM 1159 CD2 LEU A 77 10.953 -8.282 -3.940 1.00 0.87 C ATOM 0 H LEU A 77 8.240 -4.234 -3.493 1.00 0.19 H new ATOM 0 HA LEU A 77 10.118 -5.612 -1.786 1.00 0.23 H new ATOM 0 HB2 LEU A 77 8.101 -6.515 -3.111 1.00 0.23 H new ATOM 0 HB3 LEU A 77 9.123 -6.406 -4.530 1.00 0.23 H new ATOM 0 HG LEU A 77 9.888 -8.050 -2.112 1.00 0.34 H new ATOM 0 HD11 LEU A 77 8.977 -10.001 -3.389 1.00 0.92 H new ATOM 0 HD12 LEU A 77 7.702 -8.822 -2.998 1.00 0.92 H new ATOM 0 HD13 LEU A 77 8.384 -8.883 -4.640 1.00 0.92 H new ATOM 0 HD21 LEU A 77 11.283 -9.296 -3.713 1.00 0.87 H new ATOM 0 HD22 LEU A 77 10.771 -8.191 -5.011 1.00 0.87 H new ATOM 0 HD23 LEU A 77 11.726 -7.574 -3.642 1.00 0.87 H new ATOM 1171 N ASP A 78 11.112 -4.390 -4.677 1.00 0.33 N ATOM 1172 CA ASP A 78 12.295 -4.103 -5.499 1.00 0.41 C ATOM 1173 C ASP A 78 13.213 -3.097 -4.801 1.00 0.45 C ATOM 1174 O ASP A 78 14.430 -3.185 -4.877 1.00 0.53 O ATOM 1175 CB ASP A 78 11.870 -3.569 -6.866 1.00 0.43 C ATOM 1176 CG ASP A 78 13.025 -3.374 -7.817 1.00 0.52 C ATOM 1177 OD1 ASP A 78 13.359 -4.314 -8.563 1.00 0.68 O ATOM 1178 OD2 ASP A 78 13.600 -2.281 -7.861 1.00 0.54 O ATOM 0 H ASP A 78 10.239 -4.013 -5.046 1.00 0.33 H new ATOM 0 HA ASP A 78 12.849 -5.032 -5.638 1.00 0.41 H new ATOM 0 HB2 ASP A 78 11.154 -4.260 -7.312 1.00 0.43 H new ATOM 0 HB3 ASP A 78 11.354 -2.618 -6.732 1.00 0.43 H new ATOM 1183 N HIS A 79 12.607 -2.184 -4.085 1.00 0.41 N ATOM 1184 CA HIS A 79 13.314 -1.129 -3.362 1.00 0.47 C ATOM 1185 C HIS A 79 13.613 -1.522 -1.930 1.00 0.52 C ATOM 1186 O HIS A 79 14.052 -0.686 -1.155 1.00 0.74 O ATOM 1187 CB HIS A 79 12.533 0.182 -3.375 1.00 0.47 C ATOM 1188 CG HIS A 79 13.039 1.204 -4.336 1.00 0.52 C ATOM 1189 ND1 HIS A 79 13.735 2.317 -3.937 1.00 0.73 N ATOM 1190 CD2 HIS A 79 12.925 1.295 -5.672 1.00 0.53 C ATOM 1191 CE1 HIS A 79 14.030 3.050 -4.986 1.00 0.79 C ATOM 1192 NE2 HIS A 79 13.550 2.449 -6.060 1.00 0.67 N ATOM 0 H HIS A 79 11.593 -2.142 -3.979 1.00 0.41 H new ATOM 0 HA HIS A 79 14.259 -0.984 -3.885 1.00 0.47 H new ATOM 0 HB2 HIS A 79 11.491 -0.035 -3.612 1.00 0.47 H new ATOM 0 HB3 HIS A 79 12.549 0.608 -2.372 1.00 0.47 H new ATOM 0 HD2 HIS A 79 12.431 0.587 -6.321 1.00 0.53 H new ATOM 0 HE1 HIS A 79 14.572 3.984 -4.973 1.00 0.79 H new ATOM 0 HE2 HIS A 79 13.632 2.788 -7.018 1.00 0.67 H new ATOM 1201 N GLN A 80 13.320 -2.775 -1.582 1.00 0.47 N ATOM 1202 CA GLN A 80 13.492 -3.319 -0.220 1.00 0.52 C ATOM 1203 C GLN A 80 14.705 -2.818 0.537 1.00 0.62 C ATOM 1204 O GLN A 80 15.835 -2.774 0.009 1.00 0.89 O ATOM 1205 CB GLN A 80 13.539 -4.835 -0.216 1.00 0.64 C ATOM 1206 CG GLN A 80 12.220 -5.522 0.008 1.00 0.53 C ATOM 1207 CD GLN A 80 11.531 -5.033 1.255 1.00 0.58 C ATOM 1208 OE1 GLN A 80 11.798 -5.497 2.363 1.00 1.07 O ATOM 1209 NE2 GLN A 80 10.612 -4.148 1.090 1.00 0.53 N ATOM 0 H GLN A 80 12.950 -3.458 -2.244 1.00 0.47 H new ATOM 0 HA GLN A 80 12.608 -2.948 0.299 1.00 0.52 H new ATOM 0 HB2 GLN A 80 13.947 -5.171 -1.169 1.00 0.64 H new ATOM 0 HB3 GLN A 80 14.234 -5.158 0.560 1.00 0.64 H new ATOM 0 HG2 GLN A 80 11.573 -5.353 -0.853 1.00 0.53 H new ATOM 0 HG3 GLN A 80 12.380 -6.598 0.081 1.00 0.53 H new ATOM 0 HE21 GLN A 80 10.416 -3.784 0.158 1.00 0.53 H new ATOM 0 HE22 GLN A 80 10.079 -3.810 1.892 1.00 0.53 H new ATOM 1218 N ALA A 81 14.442 -2.446 1.769 1.00 0.73 N ATOM 1219 CA ALA A 81 15.436 -2.018 2.702 1.00 0.89 C ATOM 1220 C ALA A 81 16.358 -3.169 2.997 1.00 1.93 C ATOM 1221 O ALA A 81 17.521 -3.128 2.561 1.00 2.48 O ATOM 1222 CB ALA A 81 14.777 -1.537 3.975 1.00 1.57 C ATOM 1223 OXT ALA A 81 15.899 -4.165 3.589 1.00 2.75 O ATOM 0 H ALA A 81 13.497 -2.436 2.153 1.00 0.73 H new ATOM 0 HA ALA A 81 16.008 -1.194 2.277 1.00 0.89 H new ATOM 0 HB1 ALA A 81 15.542 -1.213 4.681 1.00 1.57 H new ATOM 0 HB2 ALA A 81 14.115 -0.702 3.749 1.00 1.57 H new ATOM 0 HB3 ALA A 81 14.199 -2.350 4.415 1.00 1.57 H new TER 1229 ALA A 81 HETATM 1230 P24 SXH A 101 -8.171 9.122 -3.661 1.00 0.86 P HETATM 1231 O26 SXH A 101 -9.219 9.749 -4.523 1.00 1.13 O HETATM 1232 O23 SXH A 101 -7.243 8.204 -4.318 1.00 1.10 O HETATM 1233 O27 SXH A 101 -7.316 10.351 -3.041 1.00 0.87 O HETATM 1234 C28 SXH A 101 -6.097 10.157 -2.161 1.00 0.52 C HETATM 1235 C29 SXH A 101 -5.211 11.431 -2.183 1.00 0.73 C HETATM 1236 C30 SXH A 101 -4.569 11.521 -3.556 1.00 1.22 C HETATM 1237 C31 SXH A 101 -6.089 12.606 -1.993 1.00 1.14 C HETATM 1238 C32 SXH A 101 -4.121 11.430 -1.006 1.00 1.23 C HETATM 1239 O33 SXH A 101 -4.768 11.580 0.244 1.00 1.96 O HETATM 1240 C34 SXH A 101 -3.418 10.118 -0.961 1.00 1.30 C HETATM 1241 O35 SXH A 101 -3.716 9.297 -0.095 1.00 2.26 O HETATM 1242 N36 SXH A 101 -2.555 9.908 -1.877 1.00 0.83 N HETATM 1243 C37 SXH A 101 -1.836 8.712 -2.047 1.00 1.02 C HETATM 1244 C38 SXH A 101 -2.213 8.167 -3.342 1.00 1.13 C HETATM 1245 C39 SXH A 101 -3.535 7.511 -3.328 1.00 0.88 C HETATM 1246 O40 SXH A 101 -4.230 7.409 -2.317 1.00 1.41 O HETATM 1247 N41 SXH A 101 -3.839 7.022 -4.435 1.00 0.55 N HETATM 1248 C42 SXH A 101 -5.017 6.291 -4.649 1.00 0.93 C HETATM 1249 C43 SXH A 101 -4.737 4.913 -4.196 1.00 0.65 C HETATM 1250 S1 SXH A 101 -3.221 4.429 -4.887 1.00 1.15 S HETATM 1251 C1 SXH A 101 -3.095 2.899 -4.142 1.00 0.81 C HETATM 1252 O1 SXH A 101 -3.980 2.051 -4.185 1.00 1.38 O HETATM 1253 C2 SXH A 101 -1.807 2.682 -3.368 1.00 0.61 C HETATM 1254 C3 SXH A 101 -1.504 1.222 -3.152 1.00 0.46 C HETATM 1255 C4 SXH A 101 -0.271 0.988 -2.320 1.00 0.62 C HETATM 1256 C5 SXH A 101 -0.473 1.306 -0.861 1.00 0.60 C HETATM 1257 C6 SXH A 101 0.807 1.052 -0.111 1.00 0.67 C HETATM 0 HO33 SXH A 101 -4.241 12.176 0.816 1.00 1.96 H new HETATM 0 HN41 SXH A 101 -3.202 7.160 -5.220 1.00 0.55 H new HETATM 0 HN36 SXH A 101 -2.373 10.665 -2.536 1.00 0.83 H new HETATM 0 H43A SXH A 101 -4.693 4.870 -3.108 1.00 0.65 H new HETATM 0 H42A SXH A 101 -5.849 6.722 -4.092 1.00 0.93 H new HETATM 0 H38A SXH A 101 -2.219 8.969 -4.080 1.00 1.13 H new HETATM 0 H37A SXH A 101 -0.763 8.898 -2.005 1.00 1.02 H new HETATM 0 H31B SXH A 101 -6.823 12.646 -2.798 1.00 1.14 H new HETATM 0 H31A SXH A 101 -6.604 12.524 -1.036 1.00 1.14 H new HETATM 0 H30B SXH A 101 -3.962 10.633 -3.733 1.00 1.22 H new HETATM 0 H30A SXH A 101 -5.346 11.586 -4.317 1.00 1.22 H new HETATM 0 H28A SXH A 101 -6.408 9.939 -1.139 1.00 0.52 H new HETATM 0 H6B SXH A 101 1.090 0.005 -0.219 1.00 0.67 H new HETATM 0 H6A SXH A 101 1.597 1.685 -0.515 1.00 0.67 H new HETATM 0 H6 SXH A 101 0.662 1.282 0.945 1.00 0.67 H new HETATM 0 H5A SXH A 101 -0.776 2.346 -0.743 1.00 0.60 H new HETATM 0 H5 SXH A 101 -1.275 0.692 -0.451 1.00 0.60 H new HETATM 0 H4A SXH A 101 0.035 -0.053 -2.420 1.00 0.62 H new HETATM 0 H43 SXH A 101 -5.533 4.238 -4.510 1.00 0.65 H new HETATM 0 H42 SXH A 101 -5.297 6.305 -5.702 1.00 0.93 H new HETATM 0 H4 SXH A 101 0.544 1.598 -2.709 1.00 0.62 H new HETATM 0 H3A SXH A 101 -2.357 0.749 -2.666 1.00 0.46 H new HETATM 0 H38 SXH A 101 -1.459 7.447 -3.660 1.00 1.13 H new HETATM 0 H37 SXH A 101 -2.068 8.006 -1.250 1.00 1.02 H new HETATM 0 H32 SXH A 101 -3.422 12.245 -1.195 1.00 1.23 H new HETATM 0 H31 SXH A 101 -5.488 13.515 -2.005 1.00 1.14 H new HETATM 0 H30 SXH A 101 -3.938 12.408 -3.605 1.00 1.22 H new HETATM 0 H3 SXH A 101 -1.379 0.737 -4.120 1.00 0.46 H new HETATM 0 H2A SXH A 101 -0.981 3.146 -3.907 1.00 0.61 H new HETATM 0 H28 SXH A 101 -5.521 9.299 -2.509 1.00 0.52 H new HETATM 0 H2 SXH A 101 -1.878 3.182 -2.402 1.00 0.61 H new