USER MOD reduce.3.24.130724 H: found=0, std=0, add=642, rem=0, adj=16 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+ -131:sc= 0.173 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -120:sc= 1.43 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.621 F(o=-3.4!,f=-0.62) USER MOD Single : A 16 ASN : amide:sc= -2.93 X(o=-2.9,f=-2.5!) USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= 1.25 (180deg=1.2) USER MOD Single : A 30 LYS NZ :NH3+ 139:sc= 0.715 (180deg=-0.0808) USER MOD Single : A 31 SER OG : rot 180:sc= -0.614 USER MOD Single : A 33 THR OG1 : rot -110:sc= -0.929 USER MOD Single : A 42 SER OG : rot -120:sc= -0.551 USER MOD Single : A 43 MET CE :methyl 172:sc= -1.3 (180deg=-1.51) USER MOD Single : A 57 LYS NZ :NH3+ 158:sc= 0.541 (180deg=-0.759!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 THR OG1 : rot 180:sc= -1.61! USER MOD Single : A 73 THR OG1 : rot 89:sc= 1.27 USER MOD Single : A 74 LYS NZ :NH3+ 163:sc= -0.0425 (180deg=-0.439) USER MOD Single : A 75 TYR OH : rot 72:sc= 0.0198 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=-0.0066) USER MOD Single : A 80 GLN :FLIP amide:sc= -1.47 F(o=-2.4!,f=-1.5) USER MOD Single : A 101 SXH O33 : rot 171:sc= -1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.238 -8.331 3.664 1.00 1.43 N ATOM 2 CA ALA A 1 13.346 -7.763 2.670 1.00 0.89 C ATOM 3 C ALA A 1 11.934 -8.203 2.967 1.00 0.84 C ATOM 4 O ALA A 1 11.645 -8.674 4.063 1.00 1.31 O ATOM 5 CB ALA A 1 13.761 -8.198 1.266 1.00 1.02 C ATOM 0 H1 ALA A 1 14.856 -7.585 4.043 1.00 1.43 H new ATOM 0 H2 ALA A 1 13.678 -8.743 4.438 1.00 1.43 H new ATOM 0 H3 ALA A 1 14.820 -9.072 3.225 1.00 1.43 H new ATOM 0 HA ALA A 1 13.402 -6.675 2.712 1.00 0.89 H new ATOM 0 HB1 ALA A 1 13.081 -7.762 0.534 1.00 1.02 H new ATOM 0 HB2 ALA A 1 14.777 -7.857 1.065 1.00 1.02 H new ATOM 0 HB3 ALA A 1 13.722 -9.285 1.196 1.00 1.02 H new ATOM 13 N ALA A 2 11.067 -8.036 2.006 1.00 0.70 N ATOM 14 CA ALA A 2 9.704 -8.456 2.096 1.00 0.62 C ATOM 15 C ALA A 2 9.358 -9.050 0.758 1.00 0.65 C ATOM 16 O ALA A 2 10.073 -8.796 -0.213 1.00 0.87 O ATOM 17 CB ALA A 2 8.801 -7.277 2.416 1.00 0.59 C ATOM 0 H ALA A 2 11.300 -7.592 1.118 1.00 0.70 H new ATOM 0 HA ALA A 2 9.565 -9.184 2.896 1.00 0.62 H new ATOM 0 HB1 ALA A 2 7.767 -7.617 2.480 1.00 0.59 H new ATOM 0 HB2 ALA A 2 9.099 -6.839 3.369 1.00 0.59 H new ATOM 0 HB3 ALA A 2 8.888 -6.528 1.629 1.00 0.59 H new ATOM 23 N THR A 3 8.315 -9.816 0.677 1.00 0.51 N ATOM 24 CA THR A 3 7.951 -10.451 -0.560 1.00 0.54 C ATOM 25 C THR A 3 6.643 -9.876 -1.009 1.00 0.42 C ATOM 26 O THR A 3 6.244 -8.814 -0.527 1.00 0.37 O ATOM 27 CB THR A 3 7.777 -11.962 -0.362 1.00 0.64 C ATOM 28 OG1 THR A 3 6.811 -12.180 0.682 1.00 0.63 O ATOM 29 CG2 THR A 3 9.088 -12.625 -0.005 1.00 0.82 C ATOM 0 H THR A 3 7.693 -10.021 1.459 1.00 0.51 H new ATOM 0 HA THR A 3 8.735 -10.281 -1.298 1.00 0.54 H new ATOM 0 HB THR A 3 7.430 -12.405 -1.296 1.00 0.64 H new ATOM 0 HG1 THR A 3 7.227 -12.685 1.412 1.00 0.63 H new ATOM 0 HG21 THR A 3 8.930 -13.695 0.129 1.00 0.82 H new ATOM 0 HG22 THR A 3 9.808 -12.462 -0.807 1.00 0.82 H new ATOM 0 HG23 THR A 3 9.472 -12.197 0.921 1.00 0.82 H new ATOM 37 N GLN A 4 5.947 -10.580 -1.862 1.00 0.44 N ATOM 38 CA GLN A 4 4.645 -10.173 -2.236 1.00 0.42 C ATOM 39 C GLN A 4 3.752 -10.414 -1.044 1.00 0.38 C ATOM 40 O GLN A 4 3.038 -9.529 -0.629 1.00 0.38 O ATOM 41 CB GLN A 4 4.191 -10.904 -3.527 1.00 0.52 C ATOM 42 CG GLN A 4 2.770 -10.609 -4.034 1.00 0.66 C ATOM 43 CD GLN A 4 1.704 -11.501 -3.411 1.00 0.76 C ATOM 44 OE1 GLN A 4 1.138 -11.078 -2.325 1.00 1.24 O flip ATOM 45 NE2 GLN A 4 1.404 -12.574 -3.929 1.00 0.63 N flip ATOM 0 H GLN A 4 6.273 -11.439 -2.305 1.00 0.44 H new ATOM 0 HA GLN A 4 4.604 -9.114 -2.492 1.00 0.42 H new ATOM 0 HB2 GLN A 4 4.893 -10.654 -4.322 1.00 0.52 H new ATOM 0 HB3 GLN A 4 4.273 -11.977 -3.355 1.00 0.52 H new ATOM 0 HG2 GLN A 4 2.528 -9.567 -3.825 1.00 0.66 H new ATOM 0 HG3 GLN A 4 2.747 -10.731 -5.117 1.00 0.66 H new ATOM 0 HE21 GLN A 4 1.871 -12.875 -4.784 1.00 0.63 H new ATOM 0 HE22 GLN A 4 0.688 -13.163 -3.504 1.00 0.63 H new ATOM 54 N GLU A 5 3.875 -11.590 -0.451 1.00 0.40 N ATOM 55 CA GLU A 5 3.092 -11.964 0.730 1.00 0.46 C ATOM 56 C GLU A 5 3.286 -10.966 1.868 1.00 0.37 C ATOM 57 O GLU A 5 2.322 -10.487 2.458 1.00 0.37 O ATOM 58 CB GLU A 5 3.485 -13.358 1.204 1.00 0.63 C ATOM 59 CG GLU A 5 3.064 -14.478 0.278 1.00 1.35 C ATOM 60 CD GLU A 5 1.566 -14.590 0.171 1.00 1.79 C ATOM 61 OE1 GLU A 5 0.909 -14.903 1.185 1.00 2.08 O ATOM 62 OE2 GLU A 5 1.010 -14.405 -0.934 1.00 2.43 O ATOM 0 H GLU A 5 4.517 -12.316 -0.769 1.00 0.40 H new ATOM 0 HA GLU A 5 2.040 -11.958 0.443 1.00 0.46 H new ATOM 0 HB2 GLU A 5 4.567 -13.394 1.328 1.00 0.63 H new ATOM 0 HB3 GLU A 5 3.045 -13.531 2.186 1.00 0.63 H new ATOM 0 HG2 GLU A 5 3.486 -14.307 -0.712 1.00 1.35 H new ATOM 0 HG3 GLU A 5 3.473 -15.421 0.641 1.00 1.35 H new ATOM 69 N GLU A 6 4.530 -10.620 2.118 1.00 0.36 N ATOM 70 CA GLU A 6 4.867 -9.719 3.220 1.00 0.37 C ATOM 71 C GLU A 6 4.377 -8.301 2.997 1.00 0.29 C ATOM 72 O GLU A 6 3.676 -7.756 3.851 1.00 0.31 O ATOM 73 CB GLU A 6 6.359 -9.733 3.574 1.00 0.46 C ATOM 74 CG GLU A 6 6.806 -10.885 4.471 1.00 0.67 C ATOM 75 CD GLU A 6 6.587 -12.258 3.892 1.00 1.38 C ATOM 76 OE1 GLU A 6 7.411 -12.715 3.093 1.00 2.07 O ATOM 77 OE2 GLU A 6 5.551 -12.882 4.199 1.00 1.91 O ATOM 0 H GLU A 6 5.332 -10.945 1.578 1.00 0.36 H new ATOM 0 HA GLU A 6 4.328 -10.117 4.080 1.00 0.37 H new ATOM 0 HB2 GLU A 6 6.935 -9.770 2.649 1.00 0.46 H new ATOM 0 HB3 GLU A 6 6.607 -8.793 4.067 1.00 0.46 H new ATOM 0 HG2 GLU A 6 7.866 -10.764 4.692 1.00 0.67 H new ATOM 0 HG3 GLU A 6 6.273 -10.817 5.419 1.00 0.67 H new ATOM 84 N ILE A 7 4.736 -7.688 1.857 1.00 0.24 N ATOM 85 CA ILE A 7 4.281 -6.333 1.575 1.00 0.19 C ATOM 86 C ILE A 7 2.763 -6.266 1.566 1.00 0.17 C ATOM 87 O ILE A 7 2.174 -5.386 2.197 1.00 0.20 O ATOM 88 CB ILE A 7 4.835 -5.828 0.241 1.00 0.18 C ATOM 89 CG1 ILE A 7 6.349 -5.855 0.299 1.00 0.23 C ATOM 90 CG2 ILE A 7 4.336 -4.412 -0.053 1.00 0.19 C ATOM 91 CD1 ILE A 7 7.003 -5.483 -0.980 1.00 0.25 C ATOM 0 H ILE A 7 5.326 -8.104 1.136 1.00 0.24 H new ATOM 0 HA ILE A 7 4.658 -5.688 2.369 1.00 0.19 H new ATOM 0 HB ILE A 7 4.487 -6.476 -0.564 1.00 0.18 H new ATOM 0 HG12 ILE A 7 6.686 -5.174 1.080 1.00 0.23 H new ATOM 0 HG13 ILE A 7 6.675 -6.855 0.586 1.00 0.23 H new ATOM 0 HG21 ILE A 7 4.742 -4.074 -1.006 1.00 0.19 H new ATOM 0 HG22 ILE A 7 3.247 -4.413 -0.103 1.00 0.19 H new ATOM 0 HG23 ILE A 7 4.662 -3.739 0.740 1.00 0.19 H new ATOM 0 HD11 ILE A 7 8.086 -5.525 -0.861 1.00 0.25 H new ATOM 0 HD12 ILE A 7 6.697 -6.179 -1.761 1.00 0.25 H new ATOM 0 HD13 ILE A 7 6.708 -4.471 -1.259 1.00 0.25 H new ATOM 103 N VAL A 8 2.146 -7.220 0.894 1.00 0.15 N ATOM 104 CA VAL A 8 0.691 -7.259 0.788 1.00 0.15 C ATOM 105 C VAL A 8 0.026 -7.341 2.162 1.00 0.17 C ATOM 106 O VAL A 8 -0.842 -6.531 2.462 1.00 0.19 O ATOM 107 CB VAL A 8 0.199 -8.398 -0.148 1.00 0.16 C ATOM 108 CG1 VAL A 8 -1.311 -8.559 -0.087 1.00 0.20 C ATOM 109 CG2 VAL A 8 0.609 -8.084 -1.571 1.00 0.18 C ATOM 0 H VAL A 8 2.626 -7.980 0.412 1.00 0.15 H new ATOM 0 HA VAL A 8 0.387 -6.318 0.331 1.00 0.15 H new ATOM 0 HB VAL A 8 0.653 -9.331 0.185 1.00 0.16 H new ATOM 0 HG11 VAL A 8 -1.618 -9.364 -0.754 1.00 0.20 H new ATOM 0 HG12 VAL A 8 -1.610 -8.799 0.933 1.00 0.20 H new ATOM 0 HG13 VAL A 8 -1.789 -7.629 -0.396 1.00 0.20 H new ATOM 0 HG21 VAL A 8 0.266 -8.880 -2.232 1.00 0.18 H new ATOM 0 HG22 VAL A 8 0.161 -7.139 -1.878 1.00 0.18 H new ATOM 0 HG23 VAL A 8 1.695 -8.007 -1.628 1.00 0.18 H new ATOM 119 N ALA A 9 0.466 -8.274 3.002 1.00 0.19 N ATOM 120 CA ALA A 9 -0.116 -8.442 4.337 1.00 0.22 C ATOM 121 C ALA A 9 0.070 -7.184 5.190 1.00 0.18 C ATOM 122 O ALA A 9 -0.819 -6.809 5.958 1.00 0.20 O ATOM 123 CB ALA A 9 0.485 -9.652 5.038 1.00 0.28 C ATOM 0 H ALA A 9 1.221 -8.925 2.786 1.00 0.19 H new ATOM 0 HA ALA A 9 -1.186 -8.607 4.212 1.00 0.22 H new ATOM 0 HB1 ALA A 9 0.039 -9.758 6.027 1.00 0.28 H new ATOM 0 HB2 ALA A 9 0.285 -10.549 4.452 1.00 0.28 H new ATOM 0 HB3 ALA A 9 1.562 -9.517 5.138 1.00 0.28 H new ATOM 129 N GLY A 10 1.189 -6.509 4.990 1.00 0.17 N ATOM 130 CA GLY A 10 1.511 -5.337 5.734 1.00 0.17 C ATOM 131 C GLY A 10 0.654 -4.190 5.321 1.00 0.15 C ATOM 132 O GLY A 10 0.125 -3.485 6.149 1.00 0.18 O ATOM 0 H GLY A 10 1.893 -6.772 4.300 1.00 0.17 H new ATOM 0 HA2 GLY A 10 1.378 -5.530 6.799 1.00 0.17 H new ATOM 0 HA3 GLY A 10 2.561 -5.084 5.584 1.00 0.17 H new ATOM 136 N LEU A 11 0.497 -4.017 4.028 1.00 0.14 N ATOM 137 CA LEU A 11 -0.361 -2.974 3.505 1.00 0.14 C ATOM 138 C LEU A 11 -1.788 -3.260 3.902 1.00 0.13 C ATOM 139 O LEU A 11 -2.491 -2.378 4.388 1.00 0.15 O ATOM 140 CB LEU A 11 -0.271 -2.900 1.977 1.00 0.14 C ATOM 141 CG LEU A 11 1.103 -2.609 1.379 1.00 0.18 C ATOM 142 CD1 LEU A 11 1.016 -2.543 -0.137 1.00 0.17 C ATOM 143 CD2 LEU A 11 1.671 -1.323 1.940 1.00 0.26 C ATOM 0 H LEU A 11 0.953 -4.587 3.316 1.00 0.14 H new ATOM 0 HA LEU A 11 -0.034 -2.020 3.918 1.00 0.14 H new ATOM 0 HB2 LEU A 11 -0.624 -3.848 1.570 1.00 0.14 H new ATOM 0 HB3 LEU A 11 -0.961 -2.129 1.634 1.00 0.14 H new ATOM 0 HG LEU A 11 1.777 -3.422 1.651 1.00 0.18 H new ATOM 0 HD11 LEU A 11 2.003 -2.335 -0.549 1.00 0.17 H new ATOM 0 HD12 LEU A 11 0.655 -3.497 -0.523 1.00 0.17 H new ATOM 0 HD13 LEU A 11 0.327 -1.750 -0.428 1.00 0.17 H new ATOM 0 HD21 LEU A 11 2.650 -1.135 1.500 1.00 0.26 H new ATOM 0 HD22 LEU A 11 1.002 -0.496 1.703 1.00 0.26 H new ATOM 0 HD23 LEU A 11 1.770 -1.410 3.022 1.00 0.26 H new ATOM 155 N ALA A 12 -2.186 -4.511 3.731 1.00 0.12 N ATOM 156 CA ALA A 12 -3.523 -4.950 4.017 1.00 0.13 C ATOM 157 C ALA A 12 -3.929 -4.674 5.428 1.00 0.13 C ATOM 158 O ALA A 12 -4.972 -4.103 5.631 1.00 0.15 O ATOM 159 CB ALA A 12 -3.703 -6.407 3.719 1.00 0.14 C ATOM 0 H ALA A 12 -1.575 -5.251 3.385 1.00 0.12 H new ATOM 0 HA ALA A 12 -4.171 -4.370 3.360 1.00 0.13 H new ATOM 0 HB1 ALA A 12 -4.727 -6.701 3.948 1.00 0.14 H new ATOM 0 HB2 ALA A 12 -3.500 -6.590 2.664 1.00 0.14 H new ATOM 0 HB3 ALA A 12 -3.013 -6.991 4.328 1.00 0.14 H new ATOM 165 N GLU A 13 -3.098 -5.056 6.408 1.00 0.13 N ATOM 166 CA GLU A 13 -3.452 -4.850 7.818 1.00 0.18 C ATOM 167 C GLU A 13 -3.725 -3.389 8.118 1.00 0.18 C ATOM 168 O GLU A 13 -4.665 -3.064 8.831 1.00 0.27 O ATOM 169 CB GLU A 13 -2.422 -5.435 8.788 1.00 0.27 C ATOM 170 CG GLU A 13 -1.032 -4.893 8.601 1.00 0.28 C ATOM 171 CD GLU A 13 -0.102 -5.256 9.706 1.00 0.55 C ATOM 172 OE1 GLU A 13 0.464 -6.374 9.665 1.00 0.76 O ATOM 173 OE2 GLU A 13 0.049 -4.480 10.662 1.00 0.66 O ATOM 0 H GLU A 13 -2.193 -5.501 6.255 1.00 0.13 H new ATOM 0 HA GLU A 13 -4.376 -5.405 7.980 1.00 0.18 H new ATOM 0 HB2 GLU A 13 -2.745 -5.235 9.810 1.00 0.27 H new ATOM 0 HB3 GLU A 13 -2.398 -6.518 8.668 1.00 0.27 H new ATOM 0 HG2 GLU A 13 -0.628 -5.265 7.659 1.00 0.28 H new ATOM 0 HG3 GLU A 13 -1.081 -3.807 8.519 1.00 0.28 H new ATOM 180 N ILE A 14 -2.943 -2.525 7.515 1.00 0.13 N ATOM 181 CA ILE A 14 -3.131 -1.091 7.672 1.00 0.13 C ATOM 182 C ILE A 14 -4.492 -0.691 7.049 1.00 0.13 C ATOM 183 O ILE A 14 -5.322 -0.014 7.679 1.00 0.17 O ATOM 184 CB ILE A 14 -1.994 -0.346 6.970 1.00 0.15 C ATOM 185 CG1 ILE A 14 -0.657 -0.825 7.519 1.00 0.19 C ATOM 186 CG2 ILE A 14 -2.139 1.138 7.221 1.00 0.17 C ATOM 187 CD1 ILE A 14 0.514 -0.410 6.676 1.00 0.25 C ATOM 0 H ILE A 14 -2.166 -2.785 6.908 1.00 0.13 H new ATOM 0 HA ILE A 14 -3.124 -0.828 8.730 1.00 0.13 H new ATOM 0 HB ILE A 14 -2.036 -0.542 5.899 1.00 0.15 H new ATOM 0 HG12 ILE A 14 -0.526 -0.435 8.528 1.00 0.19 H new ATOM 0 HG13 ILE A 14 -0.673 -1.912 7.597 1.00 0.19 H new ATOM 0 HG21 ILE A 14 -1.330 1.672 6.722 1.00 0.17 H new ATOM 0 HG22 ILE A 14 -3.096 1.481 6.829 1.00 0.17 H new ATOM 0 HG23 ILE A 14 -2.095 1.332 8.293 1.00 0.17 H new ATOM 0 HD11 ILE A 14 1.435 -0.784 7.123 1.00 0.25 H new ATOM 0 HD12 ILE A 14 0.405 -0.822 5.673 1.00 0.25 H new ATOM 0 HD13 ILE A 14 0.554 0.678 6.619 1.00 0.25 H new ATOM 199 N VAL A 15 -4.694 -1.118 5.809 1.00 0.10 N ATOM 200 CA VAL A 15 -5.938 -0.940 5.067 1.00 0.11 C ATOM 201 C VAL A 15 -7.133 -1.440 5.874 1.00 0.12 C ATOM 202 O VAL A 15 -8.143 -0.766 5.932 1.00 0.17 O ATOM 203 CB VAL A 15 -5.867 -1.706 3.730 1.00 0.12 C ATOM 204 CG1 VAL A 15 -7.184 -1.670 2.996 1.00 0.20 C ATOM 205 CG2 VAL A 15 -4.803 -1.105 2.869 1.00 0.15 C ATOM 0 H VAL A 15 -3.978 -1.611 5.276 1.00 0.10 H new ATOM 0 HA VAL A 15 -6.068 0.125 4.875 1.00 0.11 H new ATOM 0 HB VAL A 15 -5.633 -2.747 3.951 1.00 0.12 H new ATOM 0 HG11 VAL A 15 -7.094 -2.220 2.059 1.00 0.20 H new ATOM 0 HG12 VAL A 15 -7.957 -2.128 3.613 1.00 0.20 H new ATOM 0 HG13 VAL A 15 -7.454 -0.636 2.784 1.00 0.20 H new ATOM 0 HG21 VAL A 15 -4.752 -1.645 1.924 1.00 0.15 H new ATOM 0 HG22 VAL A 15 -5.039 -0.058 2.676 1.00 0.15 H new ATOM 0 HG23 VAL A 15 -3.842 -1.172 3.378 1.00 0.15 H new ATOM 215 N ASN A 16 -6.991 -2.615 6.488 1.00 0.11 N ATOM 216 CA ASN A 16 -8.045 -3.236 7.351 1.00 0.15 C ATOM 217 C ASN A 16 -8.527 -2.241 8.377 1.00 0.19 C ATOM 218 O ASN A 16 -9.723 -2.077 8.609 1.00 0.27 O ATOM 219 CB ASN A 16 -7.493 -4.412 8.197 1.00 0.18 C ATOM 220 CG ASN A 16 -7.277 -5.768 7.555 1.00 0.32 C ATOM 221 OD1 ASN A 16 -7.399 -6.786 8.227 1.00 0.85 O ATOM 222 ND2 ASN A 16 -6.915 -5.821 6.333 1.00 0.15 N ATOM 0 H ASN A 16 -6.145 -3.180 6.412 1.00 0.11 H new ATOM 0 HA ASN A 16 -8.825 -3.569 6.667 1.00 0.15 H new ATOM 0 HB2 ASN A 16 -6.537 -4.093 8.612 1.00 0.18 H new ATOM 0 HB3 ASN A 16 -8.173 -4.555 9.037 1.00 0.18 H new ATOM 0 HD21 ASN A 16 -6.721 -6.723 5.897 1.00 0.15 H new ATOM 0 HD22 ASN A 16 -6.820 -4.962 5.792 1.00 0.15 H new ATOM 229 N GLU A 17 -7.573 -1.589 8.990 1.00 0.21 N ATOM 230 CA GLU A 17 -7.825 -0.698 10.077 1.00 0.29 C ATOM 231 C GLU A 17 -8.476 0.606 9.639 1.00 0.27 C ATOM 232 O GLU A 17 -9.463 1.027 10.236 1.00 0.39 O ATOM 233 CB GLU A 17 -6.536 -0.441 10.848 1.00 0.40 C ATOM 234 CG GLU A 17 -5.912 -1.714 11.398 1.00 0.51 C ATOM 235 CD GLU A 17 -4.646 -1.464 12.162 1.00 1.42 C ATOM 236 OE1 GLU A 17 -3.559 -1.460 11.561 1.00 2.35 O ATOM 237 OE2 GLU A 17 -4.722 -1.259 13.402 1.00 1.56 O ATOM 0 H GLU A 17 -6.587 -1.668 8.739 1.00 0.21 H new ATOM 0 HA GLU A 17 -8.545 -1.184 10.735 1.00 0.29 H new ATOM 0 HB2 GLU A 17 -5.820 0.055 10.193 1.00 0.40 H new ATOM 0 HB3 GLU A 17 -6.741 0.242 11.672 1.00 0.40 H new ATOM 0 HG2 GLU A 17 -6.630 -2.212 12.049 1.00 0.51 H new ATOM 0 HG3 GLU A 17 -5.703 -2.395 10.573 1.00 0.51 H new ATOM 244 N ILE A 18 -7.968 1.239 8.594 1.00 0.21 N ATOM 245 CA ILE A 18 -8.515 2.553 8.243 1.00 0.22 C ATOM 246 C ILE A 18 -9.636 2.422 7.206 1.00 0.23 C ATOM 247 O ILE A 18 -10.756 2.857 7.439 1.00 0.28 O ATOM 248 CB ILE A 18 -7.454 3.438 7.581 1.00 0.21 C ATOM 249 CG1 ILE A 18 -6.070 3.228 8.165 1.00 0.24 C ATOM 250 CG2 ILE A 18 -7.853 4.904 7.763 1.00 0.28 C ATOM 251 CD1 ILE A 18 -5.006 3.844 7.305 1.00 0.27 C ATOM 0 H ILE A 18 -7.217 0.893 7.997 1.00 0.21 H new ATOM 0 HA ILE A 18 -8.874 2.987 9.176 1.00 0.22 H new ATOM 0 HB ILE A 18 -7.408 3.165 6.527 1.00 0.21 H new ATOM 0 HG12 ILE A 18 -6.027 3.662 9.164 1.00 0.24 H new ATOM 0 HG13 ILE A 18 -5.878 2.160 8.272 1.00 0.24 H new ATOM 0 HG21 ILE A 18 -7.105 5.545 7.296 1.00 0.28 H new ATOM 0 HG22 ILE A 18 -8.823 5.078 7.296 1.00 0.28 H new ATOM 0 HG23 ILE A 18 -7.915 5.135 8.826 1.00 0.28 H new ATOM 0 HD11 ILE A 18 -4.029 3.673 7.756 1.00 0.27 H new ATOM 0 HD12 ILE A 18 -5.032 3.392 6.314 1.00 0.27 H new ATOM 0 HD13 ILE A 18 -5.183 4.916 7.219 1.00 0.27 H new ATOM 263 N ALA A 19 -9.336 1.794 6.079 1.00 0.21 N ATOM 264 CA ALA A 19 -10.318 1.673 5.009 1.00 0.26 C ATOM 265 C ALA A 19 -11.313 0.578 5.309 1.00 0.26 C ATOM 266 O ALA A 19 -12.524 0.788 5.276 1.00 0.44 O ATOM 267 CB ALA A 19 -9.623 1.408 3.699 1.00 0.28 C ATOM 0 H ALA A 19 -8.432 1.365 5.881 1.00 0.21 H new ATOM 0 HA ALA A 19 -10.865 2.613 4.936 1.00 0.26 H new ATOM 0 HB1 ALA A 19 -10.365 1.319 2.905 1.00 0.28 H new ATOM 0 HB2 ALA A 19 -8.946 2.232 3.473 1.00 0.28 H new ATOM 0 HB3 ALA A 19 -9.054 0.481 3.770 1.00 0.28 H new ATOM 273 N GLY A 20 -10.800 -0.574 5.622 1.00 0.18 N ATOM 274 CA GLY A 20 -11.641 -1.667 5.937 1.00 0.22 C ATOM 275 C GLY A 20 -11.431 -2.873 5.057 1.00 0.18 C ATOM 276 O GLY A 20 -12.129 -3.875 5.237 1.00 0.27 O ATOM 0 H GLY A 20 -9.800 -0.772 5.663 1.00 0.18 H new ATOM 0 HA2 GLY A 20 -11.474 -1.954 6.975 1.00 0.22 H new ATOM 0 HA3 GLY A 20 -12.680 -1.348 5.857 1.00 0.22 H new ATOM 280 N ILE A 21 -10.481 -2.836 4.095 1.00 0.14 N ATOM 281 CA ILE A 21 -10.315 -4.018 3.268 1.00 0.15 C ATOM 282 C ILE A 21 -9.532 -5.067 4.012 1.00 0.16 C ATOM 283 O ILE A 21 -8.402 -4.801 4.391 1.00 0.17 O ATOM 284 CB ILE A 21 -9.595 -3.712 1.966 1.00 0.17 C ATOM 285 CG1 ILE A 21 -10.344 -2.648 1.220 1.00 0.21 C ATOM 286 CG2 ILE A 21 -9.480 -4.970 1.123 1.00 0.22 C ATOM 287 CD1 ILE A 21 -11.771 -3.008 0.975 1.00 0.25 C ATOM 0 H ILE A 21 -9.863 -2.050 3.891 1.00 0.14 H new ATOM 0 HA ILE A 21 -11.316 -4.381 3.033 1.00 0.15 H new ATOM 0 HB ILE A 21 -8.589 -3.353 2.185 1.00 0.17 H new ATOM 0 HG12 ILE A 21 -10.301 -1.717 1.784 1.00 0.21 H new ATOM 0 HG13 ILE A 21 -9.851 -2.465 0.265 1.00 0.21 H new ATOM 0 HG21 ILE A 21 -8.962 -4.738 0.192 1.00 0.22 H new ATOM 0 HG22 ILE A 21 -8.919 -5.726 1.672 1.00 0.22 H new ATOM 0 HG23 ILE A 21 -10.477 -5.350 0.899 1.00 0.22 H new ATOM 0 HD11 ILE A 21 -12.262 -2.200 0.432 1.00 0.25 H new ATOM 0 HD12 ILE A 21 -11.819 -3.924 0.386 1.00 0.25 H new ATOM 0 HD13 ILE A 21 -12.276 -3.163 1.928 1.00 0.25 H new ATOM 299 N PRO A 22 -10.120 -6.278 4.208 1.00 0.21 N ATOM 300 CA PRO A 22 -9.488 -7.371 4.950 1.00 0.24 C ATOM 301 C PRO A 22 -8.214 -7.871 4.272 1.00 0.21 C ATOM 302 O PRO A 22 -8.000 -7.663 3.062 1.00 0.21 O ATOM 303 CB PRO A 22 -10.550 -8.478 4.960 1.00 0.33 C ATOM 304 CG PRO A 22 -11.820 -7.797 4.619 1.00 0.33 C ATOM 305 CD PRO A 22 -11.443 -6.677 3.704 1.00 0.25 C ATOM 0 HA PRO A 22 -9.182 -7.052 5.946 1.00 0.24 H new ATOM 0 HB2 PRO A 22 -10.314 -9.258 4.236 1.00 0.33 H new ATOM 0 HB3 PRO A 22 -10.610 -8.958 5.937 1.00 0.33 H new ATOM 0 HG2 PRO A 22 -12.514 -8.483 4.134 1.00 0.33 H new ATOM 0 HG3 PRO A 22 -12.316 -7.422 5.514 1.00 0.33 H new ATOM 0 HD2 PRO A 22 -11.399 -7.001 2.664 1.00 0.25 H new ATOM 0 HD3 PRO A 22 -12.159 -5.856 3.752 1.00 0.25 H new ATOM 313 N VAL A 23 -7.390 -8.580 5.031 1.00 0.24 N ATOM 314 CA VAL A 23 -6.092 -9.036 4.546 1.00 0.29 C ATOM 315 C VAL A 23 -6.236 -10.119 3.490 1.00 0.35 C ATOM 316 O VAL A 23 -5.316 -10.381 2.727 1.00 0.51 O ATOM 317 CB VAL A 23 -5.156 -9.556 5.680 1.00 0.37 C ATOM 318 CG1 VAL A 23 -4.813 -8.455 6.667 1.00 0.84 C ATOM 319 CG2 VAL A 23 -5.789 -10.741 6.403 1.00 0.90 C ATOM 0 H VAL A 23 -7.598 -8.854 5.991 1.00 0.24 H new ATOM 0 HA VAL A 23 -5.629 -8.152 4.107 1.00 0.29 H new ATOM 0 HB VAL A 23 -4.228 -9.888 5.213 1.00 0.37 H new ATOM 0 HG11 VAL A 23 -4.160 -8.853 7.443 1.00 0.84 H new ATOM 0 HG12 VAL A 23 -4.305 -7.644 6.145 1.00 0.84 H new ATOM 0 HG13 VAL A 23 -5.728 -8.076 7.122 1.00 0.84 H new ATOM 0 HG21 VAL A 23 -5.119 -11.087 7.190 1.00 0.90 H new ATOM 0 HG22 VAL A 23 -6.738 -10.434 6.843 1.00 0.90 H new ATOM 0 HG23 VAL A 23 -5.963 -11.549 5.693 1.00 0.90 H new ATOM 329 N GLU A 24 -7.406 -10.710 3.430 1.00 0.37 N ATOM 330 CA GLU A 24 -7.680 -11.758 2.519 1.00 0.54 C ATOM 331 C GLU A 24 -8.361 -11.184 1.260 1.00 0.40 C ATOM 332 O GLU A 24 -8.666 -11.907 0.307 1.00 0.46 O ATOM 333 CB GLU A 24 -8.568 -12.776 3.237 1.00 0.87 C ATOM 334 CG GLU A 24 -8.826 -14.049 2.488 1.00 1.32 C ATOM 335 CD GLU A 24 -7.573 -14.855 2.230 1.00 2.07 C ATOM 336 OE1 GLU A 24 -7.167 -15.654 3.102 1.00 2.34 O ATOM 337 OE2 GLU A 24 -6.980 -14.728 1.145 1.00 2.99 O ATOM 0 H GLU A 24 -8.195 -10.462 4.027 1.00 0.37 H new ATOM 0 HA GLU A 24 -6.765 -12.252 2.191 1.00 0.54 H new ATOM 0 HB2 GLU A 24 -8.107 -13.024 4.193 1.00 0.87 H new ATOM 0 HB3 GLU A 24 -9.526 -12.305 3.458 1.00 0.87 H new ATOM 0 HG2 GLU A 24 -9.532 -14.658 3.053 1.00 1.32 H new ATOM 0 HG3 GLU A 24 -9.300 -13.812 1.535 1.00 1.32 H new ATOM 344 N ASP A 25 -8.588 -9.879 1.242 1.00 0.30 N ATOM 345 CA ASP A 25 -9.211 -9.272 0.080 1.00 0.25 C ATOM 346 C ASP A 25 -8.182 -8.457 -0.681 1.00 0.20 C ATOM 347 O ASP A 25 -8.196 -8.418 -1.911 1.00 0.20 O ATOM 348 CB ASP A 25 -10.442 -8.442 0.447 1.00 0.31 C ATOM 349 CG ASP A 25 -11.358 -8.223 -0.749 1.00 0.42 C ATOM 350 OD1 ASP A 25 -11.982 -9.182 -1.247 1.00 0.71 O ATOM 351 OD2 ASP A 25 -11.453 -7.061 -1.213 1.00 0.53 O ATOM 0 H ASP A 25 -8.357 -9.236 1.999 1.00 0.30 H new ATOM 0 HA ASP A 25 -9.575 -10.069 -0.569 1.00 0.25 H new ATOM 0 HB2 ASP A 25 -10.995 -8.945 1.240 1.00 0.31 H new ATOM 0 HB3 ASP A 25 -10.124 -7.477 0.842 1.00 0.31 H new ATOM 356 N VAL A 26 -7.268 -7.812 0.064 1.00 0.18 N ATOM 357 CA VAL A 26 -6.122 -7.129 -0.517 1.00 0.16 C ATOM 358 C VAL A 26 -5.217 -8.150 -1.207 1.00 0.16 C ATOM 359 O VAL A 26 -4.441 -8.851 -0.568 1.00 0.19 O ATOM 360 CB VAL A 26 -5.296 -6.372 0.576 1.00 0.15 C ATOM 361 CG1 VAL A 26 -4.009 -5.785 0.001 1.00 0.16 C ATOM 362 CG2 VAL A 26 -6.116 -5.268 1.203 1.00 0.18 C ATOM 0 H VAL A 26 -7.311 -7.755 1.081 1.00 0.18 H new ATOM 0 HA VAL A 26 -6.492 -6.400 -1.238 1.00 0.16 H new ATOM 0 HB VAL A 26 -5.033 -7.103 1.340 1.00 0.15 H new ATOM 0 HG11 VAL A 26 -3.462 -5.267 0.789 1.00 0.16 H new ATOM 0 HG12 VAL A 26 -3.392 -6.588 -0.402 1.00 0.16 H new ATOM 0 HG13 VAL A 26 -4.254 -5.081 -0.794 1.00 0.16 H new ATOM 0 HG21 VAL A 26 -5.520 -4.757 1.959 1.00 0.18 H new ATOM 0 HG22 VAL A 26 -6.415 -4.556 0.434 1.00 0.18 H new ATOM 0 HG23 VAL A 26 -7.005 -5.694 1.668 1.00 0.18 H new ATOM 372 N LYS A 27 -5.440 -8.317 -2.461 1.00 0.21 N ATOM 373 CA LYS A 27 -4.618 -9.147 -3.285 1.00 0.25 C ATOM 374 C LYS A 27 -3.907 -8.230 -4.226 1.00 0.44 C ATOM 375 O LYS A 27 -4.405 -7.148 -4.489 1.00 1.20 O ATOM 376 CB LYS A 27 -5.471 -10.161 -4.037 1.00 0.26 C ATOM 377 CG LYS A 27 -6.210 -11.129 -3.134 1.00 0.36 C ATOM 378 CD LYS A 27 -5.252 -11.937 -2.273 1.00 1.43 C ATOM 379 CE LYS A 27 -6.018 -12.789 -1.298 1.00 1.66 C ATOM 380 NZ LYS A 27 -5.147 -13.596 -0.437 1.00 2.03 N ATOM 0 H LYS A 27 -6.213 -7.875 -2.959 1.00 0.21 H new ATOM 0 HA LYS A 27 -3.904 -9.720 -2.693 1.00 0.25 H new ATOM 0 HB2 LYS A 27 -6.196 -9.627 -4.652 1.00 0.26 H new ATOM 0 HB3 LYS A 27 -4.833 -10.727 -4.715 1.00 0.26 H new ATOM 0 HG2 LYS A 27 -6.898 -10.577 -2.493 1.00 0.36 H new ATOM 0 HG3 LYS A 27 -6.813 -11.805 -3.741 1.00 0.36 H new ATOM 0 HD2 LYS A 27 -4.628 -12.568 -2.906 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -4.583 -11.266 -1.733 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -6.642 -12.148 -0.676 1.00 1.66 H new ATOM 0 HE3 LYS A 27 -6.688 -13.449 -1.849 1.00 1.66 H new ATOM 0 HZ1 LYS A 27 -5.683 -13.918 0.394 1.00 2.03 H new ATOM 0 HZ2 LYS A 27 -4.802 -14.421 -0.968 1.00 2.03 H new ATOM 0 HZ3 LYS A 27 -4.338 -13.022 -0.126 1.00 2.03 H new ATOM 394 N LEU A 28 -2.788 -8.633 -4.762 1.00 0.34 N ATOM 395 CA LEU A 28 -1.960 -7.715 -5.547 1.00 0.34 C ATOM 396 C LEU A 28 -2.631 -7.179 -6.826 1.00 0.32 C ATOM 397 O LEU A 28 -2.244 -6.143 -7.350 1.00 0.46 O ATOM 398 CB LEU A 28 -0.606 -8.299 -5.872 1.00 0.56 C ATOM 399 CG LEU A 28 -0.460 -9.084 -7.157 1.00 0.58 C ATOM 400 CD1 LEU A 28 0.992 -9.084 -7.525 1.00 1.20 C ATOM 401 CD2 LEU A 28 -0.957 -10.505 -6.989 1.00 1.12 C ATOM 0 H LEU A 28 -2.418 -9.580 -4.680 1.00 0.34 H new ATOM 0 HA LEU A 28 -1.825 -6.856 -4.890 1.00 0.34 H new ATOM 0 HB2 LEU A 28 0.113 -7.480 -5.898 1.00 0.56 H new ATOM 0 HB3 LEU A 28 -0.317 -8.951 -5.048 1.00 0.56 H new ATOM 0 HG LEU A 28 -1.059 -8.623 -7.943 1.00 0.58 H new ATOM 0 HD11 LEU A 28 1.133 -9.643 -8.450 1.00 1.20 H new ATOM 0 HD12 LEU A 28 1.332 -8.058 -7.666 1.00 1.20 H new ATOM 0 HD13 LEU A 28 1.570 -9.551 -6.727 1.00 1.20 H new ATOM 0 HD21 LEU A 28 -0.840 -11.045 -7.929 1.00 1.12 H new ATOM 0 HD22 LEU A 28 -0.380 -11.003 -6.210 1.00 1.12 H new ATOM 0 HD23 LEU A 28 -2.010 -10.491 -6.708 1.00 1.12 H new ATOM 413 N ASP A 29 -3.682 -7.822 -7.244 1.00 0.34 N ATOM 414 CA ASP A 29 -4.361 -7.504 -8.489 1.00 0.46 C ATOM 415 C ASP A 29 -5.476 -6.548 -8.212 1.00 0.34 C ATOM 416 O ASP A 29 -6.291 -6.236 -9.078 1.00 0.56 O ATOM 417 CB ASP A 29 -4.960 -8.767 -9.077 1.00 0.79 C ATOM 418 CG ASP A 29 -3.950 -9.802 -9.475 1.00 1.41 C ATOM 419 OD1 ASP A 29 -3.204 -9.566 -10.434 1.00 1.85 O ATOM 420 OD2 ASP A 29 -3.840 -10.832 -8.792 1.00 2.12 O ATOM 0 H ASP A 29 -4.106 -8.595 -6.730 1.00 0.34 H new ATOM 0 HA ASP A 29 -3.645 -7.066 -9.184 1.00 0.46 H new ATOM 0 HB2 ASP A 29 -5.643 -9.204 -8.349 1.00 0.79 H new ATOM 0 HB3 ASP A 29 -5.554 -8.501 -9.951 1.00 0.79 H new ATOM 425 N LYS A 30 -5.520 -6.097 -7.001 1.00 0.26 N ATOM 426 CA LYS A 30 -6.542 -5.262 -6.545 1.00 0.21 C ATOM 427 C LYS A 30 -6.050 -3.865 -6.457 1.00 0.22 C ATOM 428 O LYS A 30 -5.056 -3.577 -5.804 1.00 0.32 O ATOM 429 CB LYS A 30 -7.042 -5.726 -5.178 1.00 0.23 C ATOM 430 CG LYS A 30 -8.114 -6.824 -5.159 1.00 0.43 C ATOM 431 CD LYS A 30 -7.809 -8.017 -6.029 1.00 0.61 C ATOM 432 CE LYS A 30 -8.754 -9.170 -5.723 1.00 0.66 C ATOM 433 NZ LYS A 30 -10.187 -8.791 -5.809 1.00 1.38 N ATOM 0 H LYS A 30 -4.818 -6.315 -6.294 1.00 0.26 H new ATOM 0 HA LYS A 30 -7.371 -5.307 -7.251 1.00 0.21 H new ATOM 0 HB2 LYS A 30 -6.184 -6.082 -4.607 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -7.438 -4.858 -4.651 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -8.248 -7.165 -4.132 1.00 0.43 H new ATOM 0 HG3 LYS A 30 -9.063 -6.392 -5.477 1.00 0.43 H new ATOM 0 HD2 LYS A 30 -7.898 -7.738 -7.079 1.00 0.61 H new ATOM 0 HD3 LYS A 30 -6.779 -8.334 -5.869 1.00 0.61 H new ATOM 0 HE2 LYS A 30 -8.558 -9.986 -6.419 1.00 0.66 H new ATOM 0 HE3 LYS A 30 -8.544 -9.547 -4.722 1.00 0.66 H new ATOM 0 HZ1 LYS A 30 -10.721 -9.554 -6.272 1.00 1.38 H new ATOM 0 HZ2 LYS A 30 -10.563 -8.636 -4.852 1.00 1.38 H new ATOM 0 HZ3 LYS A 30 -10.282 -7.917 -6.364 1.00 1.38 H new ATOM 447 N SER A 31 -6.667 -3.042 -7.177 1.00 0.20 N ATOM 448 CA SER A 31 -6.456 -1.638 -7.055 1.00 0.21 C ATOM 449 C SER A 31 -7.179 -1.205 -5.781 1.00 0.19 C ATOM 450 O SER A 31 -8.387 -1.259 -5.735 1.00 0.21 O ATOM 451 CB SER A 31 -7.073 -0.925 -8.259 1.00 0.26 C ATOM 452 OG SER A 31 -6.721 -1.569 -9.470 1.00 1.23 O ATOM 0 H SER A 31 -7.350 -3.306 -7.887 1.00 0.20 H new ATOM 0 HA SER A 31 -5.394 -1.394 -7.015 1.00 0.21 H new ATOM 0 HB2 SER A 31 -8.158 -0.905 -8.157 1.00 0.26 H new ATOM 0 HB3 SER A 31 -6.736 0.111 -8.284 1.00 0.26 H new ATOM 0 HG SER A 31 -7.130 -1.094 -10.224 1.00 1.23 H new ATOM 458 N PHE A 32 -6.438 -0.915 -4.732 1.00 0.21 N ATOM 459 CA PHE A 32 -6.993 -0.436 -3.451 1.00 0.20 C ATOM 460 C PHE A 32 -8.159 0.527 -3.634 1.00 0.23 C ATOM 461 O PHE A 32 -9.288 0.265 -3.184 1.00 0.28 O ATOM 462 CB PHE A 32 -5.923 0.275 -2.650 1.00 0.21 C ATOM 463 CG PHE A 32 -4.921 -0.613 -2.019 1.00 0.18 C ATOM 464 CD1 PHE A 32 -5.237 -1.259 -0.852 1.00 0.22 C ATOM 465 CD2 PHE A 32 -3.664 -0.786 -2.562 1.00 0.17 C ATOM 466 CE1 PHE A 32 -4.335 -2.067 -0.223 1.00 0.22 C ATOM 467 CE2 PHE A 32 -2.748 -1.591 -1.941 1.00 0.18 C ATOM 468 CZ PHE A 32 -3.078 -2.237 -0.761 1.00 0.18 C ATOM 0 H PHE A 32 -5.422 -1.001 -4.729 1.00 0.21 H new ATOM 0 HA PHE A 32 -7.355 -1.321 -2.928 1.00 0.20 H new ATOM 0 HB2 PHE A 32 -5.405 0.975 -3.305 1.00 0.21 H new ATOM 0 HB3 PHE A 32 -6.405 0.865 -1.871 1.00 0.21 H new ATOM 0 HD1 PHE A 32 -6.219 -1.126 -0.422 1.00 0.22 H new ATOM 0 HD2 PHE A 32 -3.402 -0.284 -3.481 1.00 0.17 H new ATOM 0 HE1 PHE A 32 -4.605 -2.571 0.693 1.00 0.22 H new ATOM 0 HE2 PHE A 32 -1.766 -1.723 -2.372 1.00 0.18 H new ATOM 0 HZ PHE A 32 -2.355 -2.869 -0.266 1.00 0.18 H new ATOM 478 N THR A 33 -7.887 1.596 -4.306 1.00 0.25 N ATOM 479 CA THR A 33 -8.814 2.618 -4.557 1.00 0.37 C ATOM 480 C THR A 33 -9.537 2.356 -5.909 1.00 0.37 C ATOM 481 O THR A 33 -9.389 3.117 -6.880 1.00 0.59 O ATOM 482 CB THR A 33 -8.012 3.914 -4.579 1.00 0.56 C ATOM 483 OG1 THR A 33 -7.135 3.907 -3.427 1.00 1.39 O ATOM 484 CG2 THR A 33 -8.901 5.103 -4.478 1.00 0.88 C ATOM 0 H THR A 33 -6.967 1.777 -4.708 1.00 0.25 H new ATOM 0 HA THR A 33 -9.593 2.669 -3.797 1.00 0.37 H new ATOM 0 HB THR A 33 -7.459 3.974 -5.516 1.00 0.56 H new ATOM 0 HG1 THR A 33 -7.438 4.578 -2.781 1.00 1.39 H new ATOM 0 HG21 THR A 33 -8.298 6.011 -4.496 1.00 0.88 H new ATOM 0 HG22 THR A 33 -9.595 5.111 -5.319 1.00 0.88 H new ATOM 0 HG23 THR A 33 -9.462 5.059 -3.545 1.00 0.88 H new ATOM 492 N ASP A 34 -10.274 1.228 -5.950 1.00 0.27 N ATOM 493 CA ASP A 34 -11.053 0.770 -7.125 1.00 0.29 C ATOM 494 C ASP A 34 -11.649 -0.618 -6.860 1.00 0.30 C ATOM 495 O ASP A 34 -12.847 -0.758 -6.635 1.00 0.46 O ATOM 496 CB ASP A 34 -10.194 0.707 -8.411 1.00 0.34 C ATOM 497 CG ASP A 34 -10.969 0.231 -9.630 1.00 0.44 C ATOM 498 OD1 ASP A 34 -11.755 1.026 -10.191 1.00 0.59 O ATOM 499 OD2 ASP A 34 -10.793 -0.920 -10.051 1.00 0.54 O ATOM 0 H ASP A 34 -10.348 0.595 -5.153 1.00 0.27 H new ATOM 0 HA ASP A 34 -11.847 1.501 -7.279 1.00 0.29 H new ATOM 0 HB2 ASP A 34 -9.783 1.696 -8.614 1.00 0.34 H new ATOM 0 HB3 ASP A 34 -9.349 0.039 -8.243 1.00 0.34 H new ATOM 504 N ASP A 35 -10.767 -1.593 -6.760 1.00 0.22 N ATOM 505 CA ASP A 35 -11.103 -3.026 -6.680 1.00 0.25 C ATOM 506 C ASP A 35 -11.551 -3.393 -5.308 1.00 0.28 C ATOM 507 O ASP A 35 -12.473 -4.187 -5.117 1.00 0.47 O ATOM 508 CB ASP A 35 -9.851 -3.841 -6.958 1.00 0.29 C ATOM 509 CG ASP A 35 -10.145 -5.112 -7.720 1.00 0.88 C ATOM 510 OD1 ASP A 35 -10.445 -6.140 -7.110 1.00 1.28 O ATOM 511 OD2 ASP A 35 -10.057 -5.090 -8.967 1.00 1.31 O ATOM 0 H ASP A 35 -9.762 -1.419 -6.730 1.00 0.22 H new ATOM 0 HA ASP A 35 -11.895 -3.226 -7.402 1.00 0.25 H new ATOM 0 HB2 ASP A 35 -9.146 -3.235 -7.527 1.00 0.29 H new ATOM 0 HB3 ASP A 35 -9.367 -4.091 -6.014 1.00 0.29 H new ATOM 516 N LEU A 36 -10.867 -2.840 -4.353 1.00 0.19 N ATOM 517 CA LEU A 36 -11.123 -3.137 -2.986 1.00 0.18 C ATOM 518 C LEU A 36 -12.248 -2.287 -2.445 1.00 0.22 C ATOM 519 O LEU A 36 -13.421 -2.602 -2.635 1.00 0.41 O ATOM 520 CB LEU A 36 -9.848 -2.958 -2.156 1.00 0.16 C ATOM 521 CG LEU A 36 -8.696 -3.876 -2.499 1.00 0.17 C ATOM 522 CD1 LEU A 36 -7.518 -3.596 -1.617 1.00 0.21 C ATOM 523 CD2 LEU A 36 -9.120 -5.311 -2.379 1.00 0.21 C ATOM 0 H LEU A 36 -10.114 -2.169 -4.505 1.00 0.19 H new ATOM 0 HA LEU A 36 -11.436 -4.178 -2.914 1.00 0.18 H new ATOM 0 HB2 LEU A 36 -9.510 -1.928 -2.265 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -10.100 -3.101 -1.105 1.00 0.16 H new ATOM 0 HG LEU A 36 -8.399 -3.689 -3.531 1.00 0.17 H new ATOM 0 HD11 LEU A 36 -6.700 -4.267 -1.879 1.00 0.21 H new ATOM 0 HD12 LEU A 36 -7.199 -2.563 -1.754 1.00 0.21 H new ATOM 0 HD13 LEU A 36 -7.797 -3.755 -0.575 1.00 0.21 H new ATOM 0 HD21 LEU A 36 -8.281 -5.960 -2.629 1.00 0.21 H new ATOM 0 HD22 LEU A 36 -9.442 -5.511 -1.357 1.00 0.21 H new ATOM 0 HD23 LEU A 36 -9.945 -5.505 -3.064 1.00 0.21 H new ATOM 535 N ASP A 37 -11.861 -1.185 -1.865 1.00 0.21 N ATOM 536 CA ASP A 37 -12.763 -0.180 -1.193 1.00 0.31 C ATOM 537 C ASP A 37 -11.952 0.583 -0.193 1.00 0.32 C ATOM 538 O ASP A 37 -12.078 0.438 1.021 1.00 0.65 O ATOM 539 CB ASP A 37 -14.033 -0.744 -0.477 1.00 0.49 C ATOM 540 CG ASP A 37 -14.967 0.367 -0.006 1.00 0.82 C ATOM 541 OD1 ASP A 37 -15.627 1.010 -0.855 1.00 1.24 O ATOM 542 OD2 ASP A 37 -15.071 0.609 1.216 1.00 1.05 O ATOM 0 H ASP A 37 -10.878 -0.915 -1.824 1.00 0.21 H new ATOM 0 HA ASP A 37 -13.153 0.436 -2.003 1.00 0.31 H new ATOM 0 HB2 ASP A 37 -14.570 -1.404 -1.158 1.00 0.49 H new ATOM 0 HB3 ASP A 37 -13.729 -1.348 0.378 1.00 0.49 H new ATOM 547 N VAL A 38 -11.032 1.269 -0.712 1.00 0.30 N ATOM 548 CA VAL A 38 -10.187 2.121 0.027 1.00 0.32 C ATOM 549 C VAL A 38 -10.444 3.478 -0.562 1.00 0.38 C ATOM 550 O VAL A 38 -10.377 3.644 -1.775 1.00 0.52 O ATOM 551 CB VAL A 38 -8.717 1.661 -0.137 1.00 0.37 C ATOM 552 CG1 VAL A 38 -7.727 2.696 0.342 1.00 0.65 C ATOM 553 CG2 VAL A 38 -8.492 0.375 0.617 1.00 0.79 C ATOM 0 H VAL A 38 -10.828 1.260 -1.711 1.00 0.30 H new ATOM 0 HA VAL A 38 -10.374 2.119 1.101 1.00 0.32 H new ATOM 0 HB VAL A 38 -8.550 1.512 -1.204 1.00 0.37 H new ATOM 0 HG11 VAL A 38 -6.713 2.321 0.204 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -7.855 3.615 -0.230 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -7.897 2.900 1.399 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -7.456 0.059 0.496 1.00 0.79 H new ATOM 0 HG22 VAL A 38 -8.703 0.532 1.675 1.00 0.79 H new ATOM 0 HG23 VAL A 38 -9.155 -0.397 0.226 1.00 0.79 H new ATOM 563 N ASP A 39 -10.801 4.440 0.266 1.00 0.47 N ATOM 564 CA ASP A 39 -11.304 5.706 -0.219 1.00 0.61 C ATOM 565 C ASP A 39 -10.172 6.655 -0.444 1.00 0.60 C ATOM 566 O ASP A 39 -10.386 7.820 -0.638 1.00 1.08 O ATOM 567 CB ASP A 39 -12.258 6.306 0.805 1.00 0.82 C ATOM 568 CG ASP A 39 -13.310 5.350 1.281 1.00 1.49 C ATOM 569 OD1 ASP A 39 -13.093 4.628 2.272 1.00 2.28 O ATOM 570 OD2 ASP A 39 -14.377 5.298 0.654 1.00 1.92 O ATOM 0 H ASP A 39 -10.751 4.366 1.282 1.00 0.47 H new ATOM 0 HA ASP A 39 -11.829 5.538 -1.159 1.00 0.61 H new ATOM 0 HB2 ASP A 39 -11.683 6.656 1.662 1.00 0.82 H new ATOM 0 HB3 ASP A 39 -12.743 7.179 0.368 1.00 0.82 H new ATOM 575 N SER A 40 -8.969 6.116 -0.356 1.00 0.38 N ATOM 576 CA SER A 40 -7.694 6.799 -0.544 1.00 0.37 C ATOM 577 C SER A 40 -7.327 7.753 0.611 1.00 0.32 C ATOM 578 O SER A 40 -6.207 8.215 0.692 1.00 0.37 O ATOM 579 CB SER A 40 -7.562 7.470 -1.932 1.00 0.56 C ATOM 580 OG SER A 40 -8.433 8.649 -2.058 1.00 0.75 O ATOM 0 H SER A 40 -8.845 5.127 -0.138 1.00 0.38 H new ATOM 0 HA SER A 40 -6.946 6.006 -0.518 1.00 0.37 H new ATOM 0 HB2 SER A 40 -6.526 7.766 -2.095 1.00 0.56 H new ATOM 0 HB3 SER A 40 -7.814 6.748 -2.709 1.00 0.56 H new ATOM 585 N LEU A 41 -8.227 7.953 1.565 1.00 0.31 N ATOM 586 CA LEU A 41 -7.942 8.873 2.667 1.00 0.32 C ATOM 587 C LEU A 41 -7.150 8.139 3.692 1.00 0.26 C ATOM 588 O LEU A 41 -6.384 8.714 4.471 1.00 0.36 O ATOM 589 CB LEU A 41 -9.207 9.473 3.299 1.00 0.39 C ATOM 590 CG LEU A 41 -10.117 10.256 2.354 1.00 0.49 C ATOM 591 CD1 LEU A 41 -11.214 9.401 1.800 1.00 0.86 C ATOM 592 CD2 LEU A 41 -10.646 11.528 2.985 1.00 0.77 C ATOM 0 H LEU A 41 -9.142 7.504 1.603 1.00 0.31 H new ATOM 0 HA LEU A 41 -7.381 9.717 2.266 1.00 0.32 H new ATOM 0 HB2 LEU A 41 -9.787 8.664 3.743 1.00 0.39 H new ATOM 0 HB3 LEU A 41 -8.906 10.133 4.112 1.00 0.39 H new ATOM 0 HG LEU A 41 -9.500 10.566 1.510 1.00 0.49 H new ATOM 0 HD11 LEU A 41 -11.838 9.996 1.133 1.00 0.86 H new ATOM 0 HD12 LEU A 41 -10.781 8.568 1.245 1.00 0.86 H new ATOM 0 HD13 LEU A 41 -11.823 9.015 2.618 1.00 0.86 H new ATOM 0 HD21 LEU A 41 -11.287 12.048 2.273 1.00 0.77 H new ATOM 0 HD22 LEU A 41 -11.221 11.280 3.877 1.00 0.77 H new ATOM 0 HD23 LEU A 41 -9.811 12.173 3.259 1.00 0.77 H new ATOM 604 N SER A 42 -7.294 6.849 3.631 1.00 0.16 N ATOM 605 CA SER A 42 -6.612 5.954 4.435 1.00 0.19 C ATOM 606 C SER A 42 -5.238 5.771 3.878 1.00 0.15 C ATOM 607 O SER A 42 -4.322 5.495 4.602 1.00 0.15 O ATOM 608 CB SER A 42 -7.385 4.654 4.375 1.00 0.30 C ATOM 609 OG SER A 42 -7.908 4.475 3.060 1.00 0.71 O ATOM 0 H SER A 42 -7.931 6.396 2.975 1.00 0.16 H new ATOM 0 HA SER A 42 -6.525 6.300 5.465 1.00 0.19 H new ATOM 0 HB2 SER A 42 -6.735 3.819 4.637 1.00 0.30 H new ATOM 0 HB3 SER A 42 -8.196 4.667 5.103 1.00 0.30 H new ATOM 0 HG SER A 42 -8.886 4.419 3.102 1.00 0.71 H new ATOM 615 N MET A 43 -5.093 6.040 2.577 1.00 0.18 N ATOM 616 CA MET A 43 -3.880 5.747 1.864 1.00 0.21 C ATOM 617 C MET A 43 -2.724 6.532 2.409 1.00 0.18 C ATOM 618 O MET A 43 -1.643 6.021 2.511 1.00 0.21 O ATOM 619 CB MET A 43 -4.041 5.970 0.368 1.00 0.28 C ATOM 620 CG MET A 43 -2.885 5.425 -0.425 1.00 0.39 C ATOM 621 SD MET A 43 -2.648 3.677 -0.089 1.00 0.42 S ATOM 622 CE MET A 43 -4.210 2.997 -0.629 1.00 0.34 C ATOM 0 H MET A 43 -5.821 6.466 2.004 1.00 0.18 H new ATOM 0 HA MET A 43 -3.663 4.689 2.014 1.00 0.21 H new ATOM 0 HB2 MET A 43 -4.963 5.497 0.031 1.00 0.28 H new ATOM 0 HB3 MET A 43 -4.140 7.038 0.172 1.00 0.28 H new ATOM 0 HG2 MET A 43 -3.066 5.574 -1.489 1.00 0.39 H new ATOM 0 HG3 MET A 43 -1.977 5.974 -0.176 1.00 0.39 H new ATOM 0 HE1 MET A 43 -4.158 1.908 -0.614 1.00 0.34 H new ATOM 0 HE2 MET A 43 -5.003 3.331 0.040 1.00 0.34 H new ATOM 0 HE3 MET A 43 -4.423 3.336 -1.643 1.00 0.34 H new ATOM 632 N VAL A 44 -2.979 7.762 2.812 1.00 0.19 N ATOM 633 CA VAL A 44 -1.951 8.591 3.427 1.00 0.22 C ATOM 634 C VAL A 44 -1.413 7.909 4.689 1.00 0.20 C ATOM 635 O VAL A 44 -0.197 7.806 4.895 1.00 0.35 O ATOM 636 CB VAL A 44 -2.492 9.998 3.776 1.00 0.34 C ATOM 637 CG1 VAL A 44 -1.426 10.835 4.470 1.00 0.45 C ATOM 638 CG2 VAL A 44 -2.962 10.699 2.520 1.00 0.49 C ATOM 0 H VAL A 44 -3.890 8.213 2.726 1.00 0.19 H new ATOM 0 HA VAL A 44 -1.142 8.711 2.706 1.00 0.22 H new ATOM 0 HB VAL A 44 -3.333 9.880 4.459 1.00 0.34 H new ATOM 0 HG11 VAL A 44 -1.832 11.819 4.705 1.00 0.45 H new ATOM 0 HG12 VAL A 44 -1.118 10.341 5.391 1.00 0.45 H new ATOM 0 HG13 VAL A 44 -0.564 10.945 3.812 1.00 0.45 H new ATOM 0 HG21 VAL A 44 -3.341 11.688 2.776 1.00 0.49 H new ATOM 0 HG22 VAL A 44 -2.128 10.798 1.825 1.00 0.49 H new ATOM 0 HG23 VAL A 44 -3.756 10.116 2.053 1.00 0.49 H new ATOM 648 N GLU A 45 -2.316 7.398 5.493 1.00 0.13 N ATOM 649 CA GLU A 45 -1.949 6.737 6.712 1.00 0.14 C ATOM 650 C GLU A 45 -1.379 5.348 6.415 1.00 0.16 C ATOM 651 O GLU A 45 -0.560 4.838 7.176 1.00 0.25 O ATOM 652 CB GLU A 45 -3.153 6.638 7.629 1.00 0.20 C ATOM 653 CG GLU A 45 -3.760 7.971 8.001 1.00 0.31 C ATOM 654 CD GLU A 45 -2.801 8.853 8.755 1.00 1.00 C ATOM 655 OE1 GLU A 45 -2.439 8.505 9.904 1.00 1.07 O ATOM 656 OE2 GLU A 45 -2.432 9.930 8.243 1.00 1.85 O ATOM 0 H GLU A 45 -3.320 7.431 5.317 1.00 0.13 H new ATOM 0 HA GLU A 45 -1.177 7.321 7.213 1.00 0.14 H new ATOM 0 HB2 GLU A 45 -3.915 6.027 7.145 1.00 0.20 H new ATOM 0 HB3 GLU A 45 -2.859 6.118 8.541 1.00 0.20 H new ATOM 0 HG2 GLU A 45 -4.084 8.484 7.096 1.00 0.31 H new ATOM 0 HG3 GLU A 45 -4.649 7.804 8.609 1.00 0.31 H new ATOM 663 N VAL A 46 -1.799 4.746 5.291 1.00 0.15 N ATOM 664 CA VAL A 46 -1.279 3.445 4.887 1.00 0.20 C ATOM 665 C VAL A 46 0.168 3.635 4.447 1.00 0.24 C ATOM 666 O VAL A 46 1.026 2.827 4.742 1.00 0.30 O ATOM 667 CB VAL A 46 -2.128 2.756 3.737 1.00 0.21 C ATOM 668 CG1 VAL A 46 -1.574 1.388 3.382 1.00 0.22 C ATOM 669 CG2 VAL A 46 -3.582 2.583 4.144 1.00 0.22 C ATOM 0 H VAL A 46 -2.492 5.141 4.655 1.00 0.15 H new ATOM 0 HA VAL A 46 -1.346 2.770 5.740 1.00 0.20 H new ATOM 0 HB VAL A 46 -2.063 3.417 2.873 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -2.179 0.944 2.591 1.00 0.22 H new ATOM 0 HG12 VAL A 46 -0.545 1.490 3.037 1.00 0.22 H new ATOM 0 HG13 VAL A 46 -1.600 0.746 4.262 1.00 0.22 H new ATOM 0 HG21 VAL A 46 -4.133 2.108 3.332 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -3.638 1.958 5.035 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -4.019 3.559 4.357 1.00 0.22 H new ATOM 679 N VAL A 47 0.414 4.769 3.817 1.00 0.30 N ATOM 680 CA VAL A 47 1.716 5.201 3.352 1.00 0.51 C ATOM 681 C VAL A 47 2.632 5.385 4.514 1.00 0.37 C ATOM 682 O VAL A 47 3.579 4.643 4.641 1.00 0.31 O ATOM 683 CB VAL A 47 1.567 6.522 2.517 1.00 0.91 C ATOM 684 CG1 VAL A 47 2.857 7.315 2.433 1.00 1.49 C ATOM 685 CG2 VAL A 47 1.091 6.195 1.113 1.00 0.96 C ATOM 0 H VAL A 47 -0.322 5.443 3.607 1.00 0.30 H new ATOM 0 HA VAL A 47 2.149 4.440 2.703 1.00 0.51 H new ATOM 0 HB VAL A 47 0.835 7.141 3.036 1.00 0.91 H new ATOM 0 HG11 VAL A 47 2.692 8.217 1.844 1.00 1.49 H new ATOM 0 HG12 VAL A 47 3.180 7.591 3.437 1.00 1.49 H new ATOM 0 HG13 VAL A 47 3.627 6.707 1.958 1.00 1.49 H new ATOM 0 HG21 VAL A 47 0.990 7.116 0.539 1.00 0.96 H new ATOM 0 HG22 VAL A 47 1.815 5.542 0.626 1.00 0.96 H new ATOM 0 HG23 VAL A 47 0.126 5.692 1.164 1.00 0.96 H new ATOM 695 N VAL A 48 2.317 6.319 5.389 1.00 0.39 N ATOM 696 CA VAL A 48 3.178 6.625 6.523 1.00 0.39 C ATOM 697 C VAL A 48 3.459 5.391 7.382 1.00 0.30 C ATOM 698 O VAL A 48 4.559 5.228 7.897 1.00 0.37 O ATOM 699 CB VAL A 48 2.635 7.817 7.355 1.00 0.48 C ATOM 700 CG1 VAL A 48 3.495 8.093 8.585 1.00 0.84 C ATOM 701 CG2 VAL A 48 2.600 9.044 6.470 1.00 0.76 C ATOM 0 H VAL A 48 1.469 6.883 5.339 1.00 0.39 H new ATOM 0 HA VAL A 48 4.139 6.941 6.118 1.00 0.39 H new ATOM 0 HB VAL A 48 1.635 7.566 7.709 1.00 0.48 H new ATOM 0 HG11 VAL A 48 3.079 8.935 9.138 1.00 0.84 H new ATOM 0 HG12 VAL A 48 3.510 7.210 9.224 1.00 0.84 H new ATOM 0 HG13 VAL A 48 4.512 8.331 8.272 1.00 0.84 H new ATOM 0 HG21 VAL A 48 2.220 9.892 7.039 1.00 0.76 H new ATOM 0 HG22 VAL A 48 3.607 9.266 6.116 1.00 0.76 H new ATOM 0 HG23 VAL A 48 1.948 8.859 5.617 1.00 0.76 H new ATOM 711 N ALA A 49 2.514 4.481 7.417 1.00 0.20 N ATOM 712 CA ALA A 49 2.684 3.253 8.168 1.00 0.19 C ATOM 713 C ALA A 49 3.595 2.294 7.394 1.00 0.18 C ATOM 714 O ALA A 49 4.559 1.751 7.941 1.00 0.25 O ATOM 715 CB ALA A 49 1.333 2.623 8.453 1.00 0.22 C ATOM 0 H ALA A 49 1.619 4.565 6.935 1.00 0.20 H new ATOM 0 HA ALA A 49 3.157 3.475 9.125 1.00 0.19 H new ATOM 0 HB1 ALA A 49 1.473 1.701 9.018 1.00 0.22 H new ATOM 0 HB2 ALA A 49 0.724 3.315 9.034 1.00 0.22 H new ATOM 0 HB3 ALA A 49 0.830 2.399 7.512 1.00 0.22 H new ATOM 721 N ALA A 50 3.324 2.140 6.100 1.00 0.15 N ATOM 722 CA ALA A 50 4.111 1.280 5.232 1.00 0.18 C ATOM 723 C ALA A 50 5.540 1.766 5.139 1.00 0.18 C ATOM 724 O ALA A 50 6.472 0.968 5.157 1.00 0.20 O ATOM 725 CB ALA A 50 3.506 1.195 3.842 1.00 0.21 C ATOM 0 H ALA A 50 2.552 2.610 5.628 1.00 0.15 H new ATOM 0 HA ALA A 50 4.105 0.283 5.674 1.00 0.18 H new ATOM 0 HB1 ALA A 50 4.118 0.544 3.218 1.00 0.21 H new ATOM 0 HB2 ALA A 50 2.497 0.789 3.909 1.00 0.21 H new ATOM 0 HB3 ALA A 50 3.468 2.191 3.400 1.00 0.21 H new ATOM 731 N GLU A 51 5.718 3.069 5.076 1.00 0.20 N ATOM 732 CA GLU A 51 7.032 3.655 4.989 1.00 0.23 C ATOM 733 C GLU A 51 7.829 3.317 6.217 1.00 0.24 C ATOM 734 O GLU A 51 8.999 2.994 6.128 1.00 0.29 O ATOM 735 CB GLU A 51 6.975 5.154 4.884 1.00 0.23 C ATOM 736 CG GLU A 51 6.181 5.709 3.725 1.00 0.29 C ATOM 737 CD GLU A 51 6.133 7.201 3.781 1.00 0.36 C ATOM 738 OE1 GLU A 51 5.663 7.749 4.776 1.00 0.59 O ATOM 739 OE2 GLU A 51 6.645 7.861 2.871 1.00 0.73 O ATOM 0 H GLU A 51 4.956 3.747 5.084 1.00 0.20 H new ATOM 0 HA GLU A 51 7.498 3.249 4.091 1.00 0.23 H new ATOM 0 HB2 GLU A 51 6.553 5.547 5.809 1.00 0.23 H new ATOM 0 HB3 GLU A 51 7.995 5.532 4.814 1.00 0.23 H new ATOM 0 HG2 GLU A 51 6.631 5.390 2.785 1.00 0.29 H new ATOM 0 HG3 GLU A 51 5.168 5.307 3.747 1.00 0.29 H new ATOM 746 N GLU A 52 7.161 3.331 7.348 1.00 0.24 N ATOM 747 CA GLU A 52 7.826 3.103 8.620 1.00 0.30 C ATOM 748 C GLU A 52 8.114 1.632 8.860 1.00 0.28 C ATOM 749 O GLU A 52 9.154 1.277 9.424 1.00 0.41 O ATOM 750 CB GLU A 52 7.037 3.701 9.790 1.00 0.41 C ATOM 751 CG GLU A 52 6.997 5.218 9.795 1.00 1.14 C ATOM 752 CD GLU A 52 6.363 5.782 11.042 1.00 1.75 C ATOM 753 OE1 GLU A 52 5.164 5.515 11.282 1.00 2.26 O ATOM 754 OE2 GLU A 52 7.026 6.526 11.781 1.00 2.46 O ATOM 0 H GLU A 52 6.157 3.498 7.418 1.00 0.24 H new ATOM 0 HA GLU A 52 8.784 3.620 8.563 1.00 0.30 H new ATOM 0 HB2 GLU A 52 6.016 3.321 9.759 1.00 0.41 H new ATOM 0 HB3 GLU A 52 7.477 3.356 10.726 1.00 0.41 H new ATOM 0 HG2 GLU A 52 8.012 5.604 9.703 1.00 1.14 H new ATOM 0 HG3 GLU A 52 6.443 5.565 8.923 1.00 1.14 H new ATOM 761 N ARG A 53 7.224 0.779 8.412 1.00 0.21 N ATOM 762 CA ARG A 53 7.373 -0.642 8.639 1.00 0.23 C ATOM 763 C ARG A 53 8.313 -1.275 7.613 1.00 0.23 C ATOM 764 O ARG A 53 9.097 -2.166 7.928 1.00 0.32 O ATOM 765 CB ARG A 53 6.006 -1.337 8.631 1.00 0.25 C ATOM 766 CG ARG A 53 5.313 -1.365 7.290 1.00 0.23 C ATOM 767 CD ARG A 53 3.951 -1.997 7.366 1.00 0.34 C ATOM 768 NE ARG A 53 3.973 -3.396 7.819 1.00 0.86 N ATOM 769 CZ ARG A 53 3.046 -3.939 8.623 1.00 0.84 C ATOM 770 NH1 ARG A 53 2.217 -3.162 9.318 1.00 1.08 N ATOM 771 NH2 ARG A 53 2.992 -5.249 8.770 1.00 1.72 N ATOM 0 H ARG A 53 6.389 1.042 7.888 1.00 0.21 H new ATOM 0 HA ARG A 53 7.821 -0.778 9.623 1.00 0.23 H new ATOM 0 HB2 ARG A 53 6.134 -2.362 8.978 1.00 0.25 H new ATOM 0 HB3 ARG A 53 5.356 -0.836 9.349 1.00 0.25 H new ATOM 0 HG2 ARG A 53 5.219 -0.347 6.911 1.00 0.23 H new ATOM 0 HG3 ARG A 53 5.927 -1.915 6.577 1.00 0.23 H new ATOM 0 HD2 ARG A 53 3.327 -1.415 8.044 1.00 0.34 H new ATOM 0 HD3 ARG A 53 3.483 -1.950 6.383 1.00 0.34 H new ATOM 0 HE ARG A 53 4.740 -3.990 7.503 1.00 0.86 H new ATOM 0 HH11 ARG A 53 2.284 -2.147 9.241 1.00 1.08 H new ATOM 0 HH12 ARG A 53 1.515 -3.582 9.927 1.00 1.08 H new ATOM 0 HH21 ARG A 53 3.654 -5.846 8.273 1.00 1.72 H new ATOM 0 HH22 ARG A 53 2.289 -5.665 9.380 1.00 1.72 H new ATOM 785 N PHE A 54 8.244 -0.799 6.390 1.00 0.17 N ATOM 786 CA PHE A 54 9.049 -1.345 5.335 1.00 0.19 C ATOM 787 C PHE A 54 10.374 -0.634 5.224 1.00 0.20 C ATOM 788 O PHE A 54 11.313 -1.162 4.631 1.00 0.28 O ATOM 789 CB PHE A 54 8.296 -1.327 3.996 1.00 0.19 C ATOM 790 CG PHE A 54 7.090 -2.232 3.961 1.00 0.22 C ATOM 791 CD1 PHE A 54 7.219 -3.595 4.158 1.00 0.26 C ATOM 792 CD2 PHE A 54 5.828 -1.716 3.720 1.00 0.27 C ATOM 793 CE1 PHE A 54 6.117 -4.425 4.118 1.00 0.32 C ATOM 794 CE2 PHE A 54 4.723 -2.541 3.679 1.00 0.32 C ATOM 795 CZ PHE A 54 4.870 -3.899 3.913 1.00 0.34 C ATOM 0 H PHE A 54 7.634 -0.032 6.107 1.00 0.17 H new ATOM 0 HA PHE A 54 9.256 -2.385 5.588 1.00 0.19 H new ATOM 0 HB2 PHE A 54 7.978 -0.306 3.783 1.00 0.19 H new ATOM 0 HB3 PHE A 54 8.981 -1.620 3.201 1.00 0.19 H new ATOM 0 HD1 PHE A 54 8.196 -4.016 4.346 1.00 0.26 H new ATOM 0 HD2 PHE A 54 5.707 -0.654 3.562 1.00 0.27 H new ATOM 0 HE1 PHE A 54 6.239 -5.490 4.249 1.00 0.32 H new ATOM 0 HE2 PHE A 54 3.747 -2.130 3.465 1.00 0.32 H new ATOM 0 HZ PHE A 54 4.002 -4.541 3.934 1.00 0.34 H new ATOM 805 N ASP A 55 10.431 0.589 5.779 1.00 0.19 N ATOM 806 CA ASP A 55 11.632 1.477 5.743 1.00 0.26 C ATOM 807 C ASP A 55 11.946 1.901 4.297 1.00 0.29 C ATOM 808 O ASP A 55 12.932 2.564 3.998 1.00 0.47 O ATOM 809 CB ASP A 55 12.840 0.814 6.456 1.00 0.36 C ATOM 810 CG ASP A 55 14.100 1.669 6.497 1.00 0.93 C ATOM 811 OD1 ASP A 55 14.055 2.795 7.029 1.00 1.06 O ATOM 812 OD2 ASP A 55 15.174 1.197 6.056 1.00 1.56 O ATOM 0 H ASP A 55 9.641 1.004 6.274 1.00 0.19 H new ATOM 0 HA ASP A 55 11.414 2.388 6.300 1.00 0.26 H new ATOM 0 HB2 ASP A 55 12.551 0.567 7.478 1.00 0.36 H new ATOM 0 HB3 ASP A 55 13.071 -0.126 5.954 1.00 0.36 H new ATOM 817 N VAL A 56 11.029 1.574 3.423 1.00 0.22 N ATOM 818 CA VAL A 56 11.142 1.846 2.015 1.00 0.29 C ATOM 819 C VAL A 56 10.813 3.291 1.754 1.00 0.25 C ATOM 820 O VAL A 56 11.588 4.013 1.129 1.00 0.34 O ATOM 821 CB VAL A 56 10.176 0.918 1.249 1.00 0.42 C ATOM 822 CG1 VAL A 56 10.011 1.323 -0.192 1.00 0.93 C ATOM 823 CG2 VAL A 56 10.710 -0.464 1.296 1.00 1.16 C ATOM 0 H VAL A 56 10.163 1.100 3.678 1.00 0.22 H new ATOM 0 HA VAL A 56 12.160 1.659 1.674 1.00 0.29 H new ATOM 0 HB VAL A 56 9.199 0.987 1.727 1.00 0.42 H new ATOM 0 HG11 VAL A 56 9.322 0.638 -0.686 1.00 0.93 H new ATOM 0 HG12 VAL A 56 9.613 2.337 -0.242 1.00 0.93 H new ATOM 0 HG13 VAL A 56 10.978 1.288 -0.693 1.00 0.93 H new ATOM 0 HG21 VAL A 56 10.037 -1.132 0.758 1.00 1.16 H new ATOM 0 HG22 VAL A 56 11.695 -0.489 0.831 1.00 1.16 H new ATOM 0 HG23 VAL A 56 10.790 -0.788 2.334 1.00 1.16 H new ATOM 833 N LYS A 57 9.673 3.685 2.267 1.00 0.20 N ATOM 834 CA LYS A 57 9.132 5.025 2.101 1.00 0.23 C ATOM 835 C LYS A 57 8.609 5.292 0.695 1.00 0.22 C ATOM 836 O LYS A 57 9.365 5.459 -0.264 1.00 0.31 O ATOM 837 CB LYS A 57 10.067 6.142 2.634 1.00 0.33 C ATOM 838 CG LYS A 57 9.674 7.558 2.212 1.00 0.72 C ATOM 839 CD LYS A 57 10.378 8.607 3.046 1.00 1.20 C ATOM 840 CE LYS A 57 9.754 8.723 4.435 1.00 1.08 C ATOM 841 NZ LYS A 57 8.384 9.299 4.380 1.00 1.48 N ATOM 0 H LYS A 57 9.077 3.074 2.825 1.00 0.20 H new ATOM 0 HA LYS A 57 8.255 5.061 2.747 1.00 0.23 H new ATOM 0 HB2 LYS A 57 10.085 6.094 3.723 1.00 0.33 H new ATOM 0 HB3 LYS A 57 11.082 5.943 2.289 1.00 0.33 H new ATOM 0 HG2 LYS A 57 9.919 7.705 1.160 1.00 0.72 H new ATOM 0 HG3 LYS A 57 8.595 7.680 2.309 1.00 0.72 H new ATOM 0 HD2 LYS A 57 11.434 8.352 3.139 1.00 1.20 H new ATOM 0 HD3 LYS A 57 10.327 9.571 2.540 1.00 1.20 H new ATOM 0 HE2 LYS A 57 9.715 7.738 4.899 1.00 1.08 H new ATOM 0 HE3 LYS A 57 10.386 9.348 5.066 1.00 1.08 H new ATOM 0 HZ1 LYS A 57 7.859 9.029 5.236 1.00 1.48 H new ATOM 0 HZ2 LYS A 57 8.445 10.336 4.324 1.00 1.48 H new ATOM 0 HZ3 LYS A 57 7.888 8.936 3.541 1.00 1.48 H new ATOM 855 N ILE A 58 7.308 5.271 0.588 1.00 0.18 N ATOM 856 CA ILE A 58 6.613 5.570 -0.633 1.00 0.20 C ATOM 857 C ILE A 58 5.618 6.619 -0.275 1.00 0.22 C ATOM 858 O ILE A 58 4.560 6.281 0.214 1.00 0.34 O ATOM 859 CB ILE A 58 5.775 4.379 -1.230 1.00 0.22 C ATOM 860 CG1 ILE A 58 6.489 3.024 -1.107 1.00 0.25 C ATOM 861 CG2 ILE A 58 5.396 4.672 -2.679 1.00 0.28 C ATOM 862 CD1 ILE A 58 6.430 2.428 0.291 1.00 0.52 C ATOM 0 H ILE A 58 6.689 5.040 1.365 1.00 0.18 H new ATOM 0 HA ILE A 58 7.362 5.842 -1.376 1.00 0.20 H new ATOM 0 HB ILE A 58 4.866 4.298 -0.635 1.00 0.22 H new ATOM 0 HG12 ILE A 58 6.042 2.322 -1.811 1.00 0.25 H new ATOM 0 HG13 ILE A 58 7.533 3.145 -1.397 1.00 0.25 H new ATOM 0 HG21 ILE A 58 4.817 3.840 -3.079 1.00 0.28 H new ATOM 0 HG22 ILE A 58 4.799 5.583 -2.722 1.00 0.28 H new ATOM 0 HG23 ILE A 58 6.301 4.803 -3.272 1.00 0.28 H new ATOM 0 HD11 ILE A 58 6.955 1.473 0.302 1.00 0.52 H new ATOM 0 HD12 ILE A 58 6.903 3.110 0.997 1.00 0.52 H new ATOM 0 HD13 ILE A 58 5.390 2.274 0.577 1.00 0.52 H new ATOM 874 N PRO A 59 5.964 7.895 -0.415 1.00 0.23 N ATOM 875 CA PRO A 59 5.043 8.985 -0.117 1.00 0.25 C ATOM 876 C PRO A 59 3.796 8.860 -0.974 1.00 0.19 C ATOM 877 O PRO A 59 3.864 8.326 -2.081 1.00 0.19 O ATOM 878 CB PRO A 59 5.829 10.239 -0.518 1.00 0.34 C ATOM 879 CG PRO A 59 6.933 9.736 -1.387 1.00 0.41 C ATOM 880 CD PRO A 59 7.264 8.385 -0.866 1.00 0.34 C ATOM 0 HA PRO A 59 4.717 8.997 0.923 1.00 0.25 H new ATOM 0 HB2 PRO A 59 5.197 10.948 -1.053 1.00 0.34 H new ATOM 0 HB3 PRO A 59 6.220 10.758 0.357 1.00 0.34 H new ATOM 0 HG2 PRO A 59 6.621 9.689 -2.430 1.00 0.41 H new ATOM 0 HG3 PRO A 59 7.799 10.397 -1.343 1.00 0.41 H new ATOM 0 HD2 PRO A 59 7.693 7.746 -1.638 1.00 0.34 H new ATOM 0 HD3 PRO A 59 7.986 8.430 -0.051 1.00 0.34 H new ATOM 888 N ASP A 60 2.666 9.341 -0.487 1.00 0.21 N ATOM 889 CA ASP A 60 1.405 9.266 -1.242 1.00 0.26 C ATOM 890 C ASP A 60 1.536 9.889 -2.661 1.00 0.25 C ATOM 891 O ASP A 60 0.899 9.440 -3.603 1.00 0.35 O ATOM 892 CB ASP A 60 0.207 9.854 -0.442 1.00 0.36 C ATOM 893 CG ASP A 60 0.333 11.335 -0.152 1.00 0.65 C ATOM 894 OD1 ASP A 60 1.061 11.708 0.801 1.00 0.88 O ATOM 895 OD2 ASP A 60 -0.286 12.155 -0.863 1.00 0.95 O ATOM 0 H ASP A 60 2.584 9.789 0.426 1.00 0.21 H new ATOM 0 HA ASP A 60 1.187 8.208 -1.388 1.00 0.26 H new ATOM 0 HB2 ASP A 60 -0.712 9.680 -1.002 1.00 0.36 H new ATOM 0 HB3 ASP A 60 0.113 9.315 0.501 1.00 0.36 H new ATOM 900 N ASP A 61 2.438 10.854 -2.814 1.00 0.22 N ATOM 901 CA ASP A 61 2.727 11.479 -4.126 1.00 0.26 C ATOM 902 C ASP A 61 3.384 10.468 -5.085 1.00 0.27 C ATOM 903 O ASP A 61 3.245 10.559 -6.285 1.00 0.33 O ATOM 904 CB ASP A 61 3.654 12.696 -3.944 1.00 0.36 C ATOM 905 CG ASP A 61 3.889 13.490 -5.221 1.00 0.75 C ATOM 906 OD1 ASP A 61 3.044 14.323 -5.601 1.00 0.81 O ATOM 907 OD2 ASP A 61 4.928 13.273 -5.887 1.00 1.16 O ATOM 0 H ASP A 61 2.992 11.231 -2.045 1.00 0.22 H new ATOM 0 HA ASP A 61 1.781 11.806 -4.559 1.00 0.26 H new ATOM 0 HB2 ASP A 61 3.225 13.357 -3.191 1.00 0.36 H new ATOM 0 HB3 ASP A 61 4.615 12.354 -3.559 1.00 0.36 H new ATOM 912 N ASP A 62 4.093 9.524 -4.529 1.00 0.25 N ATOM 913 CA ASP A 62 4.774 8.466 -5.300 1.00 0.28 C ATOM 914 C ASP A 62 3.804 7.315 -5.467 1.00 0.26 C ATOM 915 O ASP A 62 3.660 6.733 -6.530 1.00 0.36 O ATOM 916 CB ASP A 62 6.046 7.975 -4.569 1.00 0.33 C ATOM 917 CG ASP A 62 6.980 7.159 -5.451 1.00 0.89 C ATOM 918 OD1 ASP A 62 6.686 6.005 -5.750 1.00 1.58 O ATOM 919 OD2 ASP A 62 8.048 7.692 -5.860 1.00 1.58 O ATOM 0 H ASP A 62 4.228 9.448 -3.521 1.00 0.25 H new ATOM 0 HA ASP A 62 5.080 8.861 -6.269 1.00 0.28 H new ATOM 0 HB2 ASP A 62 6.588 8.838 -4.181 1.00 0.33 H new ATOM 0 HB3 ASP A 62 5.751 7.371 -3.711 1.00 0.33 H new ATOM 924 N VAL A 63 3.089 7.054 -4.380 1.00 0.21 N ATOM 925 CA VAL A 63 2.125 5.967 -4.239 1.00 0.25 C ATOM 926 C VAL A 63 1.020 6.011 -5.292 1.00 0.24 C ATOM 927 O VAL A 63 0.383 5.010 -5.575 1.00 0.26 O ATOM 928 CB VAL A 63 1.552 5.881 -2.790 1.00 0.40 C ATOM 929 CG1 VAL A 63 0.107 6.385 -2.654 1.00 0.51 C ATOM 930 CG2 VAL A 63 1.704 4.492 -2.256 1.00 0.73 C ATOM 0 H VAL A 63 3.168 7.619 -3.534 1.00 0.21 H new ATOM 0 HA VAL A 63 2.677 5.045 -4.422 1.00 0.25 H new ATOM 0 HB VAL A 63 2.144 6.566 -2.183 1.00 0.40 H new ATOM 0 HG11 VAL A 63 -0.215 6.291 -1.617 1.00 0.51 H new ATOM 0 HG12 VAL A 63 0.057 7.431 -2.956 1.00 0.51 H new ATOM 0 HG13 VAL A 63 -0.547 5.791 -3.292 1.00 0.51 H new ATOM 0 HG21 VAL A 63 1.301 4.445 -1.244 1.00 0.73 H new ATOM 0 HG22 VAL A 63 1.162 3.795 -2.896 1.00 0.73 H new ATOM 0 HG23 VAL A 63 2.760 4.223 -2.238 1.00 0.73 H new ATOM 940 N LYS A 64 0.794 7.184 -5.862 1.00 0.29 N ATOM 941 CA LYS A 64 -0.170 7.348 -6.937 1.00 0.37 C ATOM 942 C LYS A 64 0.165 6.452 -8.114 1.00 0.34 C ATOM 943 O LYS A 64 -0.720 5.946 -8.802 1.00 0.42 O ATOM 944 CB LYS A 64 -0.258 8.802 -7.406 1.00 0.51 C ATOM 945 CG LYS A 64 1.001 9.365 -8.028 1.00 0.58 C ATOM 946 CD LYS A 64 0.818 10.818 -8.439 1.00 0.72 C ATOM 947 CE LYS A 64 0.463 11.702 -7.245 1.00 0.61 C ATOM 948 NZ LYS A 64 0.406 13.126 -7.588 1.00 0.87 N ATOM 0 H LYS A 64 1.271 8.045 -5.594 1.00 0.29 H new ATOM 0 HA LYS A 64 -1.141 7.059 -6.535 1.00 0.37 H new ATOM 0 HB2 LYS A 64 -1.068 8.883 -8.131 1.00 0.51 H new ATOM 0 HB3 LYS A 64 -0.530 9.424 -6.554 1.00 0.51 H new ATOM 0 HG2 LYS A 64 1.825 9.287 -7.318 1.00 0.58 H new ATOM 0 HG3 LYS A 64 1.274 8.771 -8.900 1.00 0.58 H new ATOM 0 HD2 LYS A 64 1.734 11.183 -8.903 1.00 0.72 H new ATOM 0 HD3 LYS A 64 0.031 10.887 -9.190 1.00 0.72 H new ATOM 0 HE2 LYS A 64 -0.501 11.391 -6.843 1.00 0.61 H new ATOM 0 HE3 LYS A 64 1.200 11.552 -6.456 1.00 0.61 H new ATOM 0 HZ1 LYS A 64 0.161 13.678 -6.741 1.00 0.87 H new ATOM 0 HZ2 LYS A 64 1.332 13.434 -7.946 1.00 0.87 H new ATOM 0 HZ3 LYS A 64 -0.316 13.278 -8.321 1.00 0.87 H new ATOM 962 N ASN A 65 1.444 6.216 -8.280 1.00 0.30 N ATOM 963 CA ASN A 65 1.978 5.414 -9.363 1.00 0.36 C ATOM 964 C ASN A 65 1.773 3.949 -9.047 1.00 0.34 C ATOM 965 O ASN A 65 2.030 3.084 -9.873 1.00 0.56 O ATOM 966 CB ASN A 65 3.482 5.686 -9.496 1.00 0.49 C ATOM 967 CG ASN A 65 3.817 7.148 -9.758 1.00 0.64 C ATOM 968 OD1 ASN A 65 3.093 7.855 -10.470 1.00 1.09 O ATOM 969 ND2 ASN A 65 4.861 7.633 -9.124 1.00 0.67 N ATOM 0 H ASN A 65 2.161 6.583 -7.654 1.00 0.30 H new ATOM 0 HA ASN A 65 1.469 5.668 -10.292 1.00 0.36 H new ATOM 0 HB2 ASN A 65 3.983 5.365 -8.582 1.00 0.49 H new ATOM 0 HB3 ASN A 65 3.882 5.079 -10.308 1.00 0.49 H new ATOM 0 HD21 ASN A 65 5.096 8.622 -9.211 1.00 0.67 H new ATOM 0 HD22 ASN A 65 5.436 7.021 -8.545 1.00 0.67 H new ATOM 976 N LEU A 66 1.302 3.679 -7.845 1.00 0.22 N ATOM 977 CA LEU A 66 1.127 2.330 -7.351 1.00 0.23 C ATOM 978 C LEU A 66 -0.316 2.064 -7.023 1.00 0.37 C ATOM 979 O LEU A 66 -0.598 1.415 -6.052 1.00 0.89 O ATOM 980 CB LEU A 66 1.903 2.138 -6.078 1.00 0.25 C ATOM 981 CG LEU A 66 3.364 2.532 -6.079 1.00 0.30 C ATOM 982 CD1 LEU A 66 3.931 2.371 -4.697 1.00 0.41 C ATOM 983 CD2 LEU A 66 4.162 1.727 -7.074 1.00 0.31 C ATOM 0 H LEU A 66 1.027 4.400 -7.177 1.00 0.22 H new ATOM 0 HA LEU A 66 1.475 1.653 -8.131 1.00 0.23 H new ATOM 0 HB2 LEU A 66 1.403 2.704 -5.292 1.00 0.25 H new ATOM 0 HB3 LEU A 66 1.840 1.085 -5.802 1.00 0.25 H new ATOM 0 HG LEU A 66 3.432 3.577 -6.381 1.00 0.30 H new ATOM 0 HD11 LEU A 66 4.983 2.655 -4.700 1.00 0.41 H new ATOM 0 HD12 LEU A 66 3.385 3.010 -4.003 1.00 0.41 H new ATOM 0 HD13 LEU A 66 3.837 1.331 -4.384 1.00 0.41 H new ATOM 0 HD21 LEU A 66 5.205 2.041 -7.043 1.00 0.31 H new ATOM 0 HD22 LEU A 66 4.094 0.668 -6.824 1.00 0.31 H new ATOM 0 HD23 LEU A 66 3.764 1.889 -8.076 1.00 0.31 H new ATOM 995 N LYS A 67 -1.200 2.584 -7.824 1.00 0.26 N ATOM 996 CA LYS A 67 -2.666 2.344 -7.709 1.00 0.30 C ATOM 997 C LYS A 67 -3.099 0.880 -7.334 1.00 0.36 C ATOM 998 O LYS A 67 -4.177 0.685 -6.751 1.00 0.72 O ATOM 999 CB LYS A 67 -3.364 2.803 -8.982 1.00 0.45 C ATOM 1000 CG LYS A 67 -2.622 2.424 -10.245 1.00 1.06 C ATOM 1001 CD LYS A 67 -3.398 2.801 -11.480 1.00 1.55 C ATOM 1002 CE LYS A 67 -2.550 2.631 -12.721 1.00 1.97 C ATOM 1003 NZ LYS A 67 -3.263 3.055 -13.934 1.00 2.81 N ATOM 0 H LYS A 67 -0.950 3.201 -8.597 1.00 0.26 H new ATOM 0 HA LYS A 67 -2.983 2.939 -6.853 1.00 0.30 H new ATOM 0 HB2 LYS A 67 -4.365 2.372 -9.014 1.00 0.45 H new ATOM 0 HB3 LYS A 67 -3.484 3.886 -8.951 1.00 0.45 H new ATOM 0 HG2 LYS A 67 -1.651 2.919 -10.260 1.00 1.06 H new ATOM 0 HG3 LYS A 67 -2.432 1.351 -10.248 1.00 1.06 H new ATOM 0 HD2 LYS A 67 -4.291 2.181 -11.557 1.00 1.55 H new ATOM 0 HD3 LYS A 67 -3.734 3.835 -11.402 1.00 1.55 H new ATOM 0 HE2 LYS A 67 -1.634 3.212 -12.617 1.00 1.97 H new ATOM 0 HE3 LYS A 67 -2.256 1.586 -12.819 1.00 1.97 H new ATOM 0 HZ1 LYS A 67 -2.648 2.923 -14.762 1.00 2.81 H new ATOM 0 HZ2 LYS A 67 -4.125 2.484 -14.048 1.00 2.81 H new ATOM 0 HZ3 LYS A 67 -3.522 4.059 -13.852 1.00 2.81 H new ATOM 1017 N THR A 68 -2.309 -0.134 -7.680 1.00 0.21 N ATOM 1018 CA THR A 68 -2.645 -1.464 -7.244 1.00 0.19 C ATOM 1019 C THR A 68 -1.786 -1.931 -6.097 1.00 0.18 C ATOM 1020 O THR A 68 -0.715 -1.374 -5.831 1.00 0.25 O ATOM 1021 CB THR A 68 -2.614 -2.536 -8.337 1.00 0.22 C ATOM 1022 OG1 THR A 68 -1.344 -2.560 -9.002 1.00 0.34 O ATOM 1023 CG2 THR A 68 -3.715 -2.357 -9.331 1.00 0.22 C ATOM 0 H THR A 68 -1.462 -0.055 -8.242 1.00 0.21 H new ATOM 0 HA THR A 68 -3.681 -1.356 -6.922 1.00 0.19 H new ATOM 0 HB THR A 68 -2.768 -3.495 -7.841 1.00 0.22 H new ATOM 0 HG1 THR A 68 -1.350 -3.254 -9.694 1.00 0.34 H new ATOM 0 HG21 THR A 68 -3.653 -3.140 -10.087 1.00 0.22 H new ATOM 0 HG22 THR A 68 -4.677 -2.418 -8.823 1.00 0.22 H new ATOM 0 HG23 THR A 68 -3.619 -1.382 -9.809 1.00 0.22 H new ATOM 1031 N VAL A 69 -2.215 -3.011 -5.465 1.00 0.14 N ATOM 1032 CA VAL A 69 -1.454 -3.582 -4.387 1.00 0.14 C ATOM 1033 C VAL A 69 -0.129 -4.104 -4.927 1.00 0.16 C ATOM 1034 O VAL A 69 0.935 -3.859 -4.357 1.00 0.18 O ATOM 1035 CB VAL A 69 -2.178 -4.755 -3.734 1.00 0.15 C ATOM 1036 CG1 VAL A 69 -1.384 -5.192 -2.558 1.00 0.18 C ATOM 1037 CG2 VAL A 69 -3.594 -4.413 -3.325 1.00 0.15 C ATOM 0 H VAL A 69 -3.082 -3.501 -5.684 1.00 0.14 H new ATOM 0 HA VAL A 69 -1.307 -2.797 -3.645 1.00 0.14 H new ATOM 0 HB VAL A 69 -2.263 -5.561 -4.463 1.00 0.15 H new ATOM 0 HG11 VAL A 69 -1.883 -6.031 -2.074 1.00 0.18 H new ATOM 0 HG12 VAL A 69 -0.390 -5.499 -2.884 1.00 0.18 H new ATOM 0 HG13 VAL A 69 -1.295 -4.366 -1.852 1.00 0.18 H new ATOM 0 HG21 VAL A 69 -4.061 -5.285 -2.866 1.00 0.15 H new ATOM 0 HG22 VAL A 69 -3.578 -3.591 -2.609 1.00 0.15 H new ATOM 0 HG23 VAL A 69 -4.165 -4.117 -4.205 1.00 0.15 H new ATOM 1047 N GLY A 70 -0.211 -4.816 -6.026 1.00 0.17 N ATOM 1048 CA GLY A 70 0.941 -5.415 -6.644 1.00 0.20 C ATOM 1049 C GLY A 70 1.895 -4.407 -7.166 1.00 0.16 C ATOM 1050 O GLY A 70 3.093 -4.658 -7.215 1.00 0.17 O ATOM 0 H GLY A 70 -1.087 -4.995 -6.517 1.00 0.17 H new ATOM 0 HA2 GLY A 70 1.449 -6.050 -5.918 1.00 0.20 H new ATOM 0 HA3 GLY A 70 0.617 -6.060 -7.460 1.00 0.20 H new ATOM 1054 N ASP A 71 1.386 -3.239 -7.508 1.00 0.15 N ATOM 1055 CA ASP A 71 2.240 -2.200 -8.023 1.00 0.16 C ATOM 1056 C ASP A 71 3.076 -1.681 -6.882 1.00 0.14 C ATOM 1057 O ASP A 71 4.289 -1.502 -7.001 1.00 0.15 O ATOM 1058 CB ASP A 71 1.438 -1.057 -8.574 1.00 0.21 C ATOM 1059 CG ASP A 71 2.128 -0.408 -9.753 1.00 0.31 C ATOM 1060 OD1 ASP A 71 3.324 -0.046 -9.629 1.00 0.46 O ATOM 1061 OD2 ASP A 71 1.496 -0.167 -10.782 1.00 0.62 O ATOM 0 H ASP A 71 0.399 -2.993 -7.438 1.00 0.15 H new ATOM 0 HA ASP A 71 2.853 -2.612 -8.824 1.00 0.16 H new ATOM 0 HB2 ASP A 71 0.455 -1.416 -8.880 1.00 0.21 H new ATOM 0 HB3 ASP A 71 1.277 -0.315 -7.792 1.00 0.21 H new ATOM 1066 N ALA A 72 2.415 -1.483 -5.748 1.00 0.15 N ATOM 1067 CA ALA A 72 3.073 -1.050 -4.532 1.00 0.16 C ATOM 1068 C ALA A 72 4.087 -2.079 -4.129 1.00 0.15 C ATOM 1069 O ALA A 72 5.241 -1.769 -3.909 1.00 0.17 O ATOM 1070 CB ALA A 72 2.065 -0.895 -3.435 1.00 0.21 C ATOM 0 H ALA A 72 1.409 -1.619 -5.650 1.00 0.15 H new ATOM 0 HA ALA A 72 3.563 -0.092 -4.708 1.00 0.16 H new ATOM 0 HB1 ALA A 72 2.566 -0.569 -2.524 1.00 0.21 H new ATOM 0 HB2 ALA A 72 1.322 -0.152 -3.726 1.00 0.21 H new ATOM 0 HB3 ALA A 72 1.572 -1.851 -3.256 1.00 0.21 H new ATOM 1076 N THR A 73 3.650 -3.316 -4.125 1.00 0.14 N ATOM 1077 CA THR A 73 4.459 -4.457 -3.755 1.00 0.16 C ATOM 1078 C THR A 73 5.703 -4.598 -4.670 1.00 0.18 C ATOM 1079 O THR A 73 6.724 -5.142 -4.270 1.00 0.28 O ATOM 1080 CB THR A 73 3.587 -5.736 -3.798 1.00 0.17 C ATOM 1081 OG1 THR A 73 2.447 -5.552 -2.946 1.00 0.19 O ATOM 1082 CG2 THR A 73 4.345 -6.947 -3.322 1.00 0.19 C ATOM 0 H THR A 73 2.696 -3.565 -4.386 1.00 0.14 H new ATOM 0 HA THR A 73 4.830 -4.308 -2.741 1.00 0.16 H new ATOM 0 HB THR A 73 3.287 -5.901 -4.833 1.00 0.17 H new ATOM 0 HG1 THR A 73 1.720 -5.140 -3.457 1.00 0.19 H new ATOM 0 HG21 THR A 73 3.698 -7.823 -3.368 1.00 0.19 H new ATOM 0 HG22 THR A 73 5.215 -7.105 -3.959 1.00 0.19 H new ATOM 0 HG23 THR A 73 4.672 -6.791 -2.294 1.00 0.19 H new ATOM 1090 N LYS A 74 5.617 -4.041 -5.857 1.00 0.15 N ATOM 1091 CA LYS A 74 6.700 -4.073 -6.806 1.00 0.18 C ATOM 1092 C LYS A 74 7.772 -3.094 -6.337 1.00 0.18 C ATOM 1093 O LYS A 74 8.930 -3.464 -6.094 1.00 0.26 O ATOM 1094 CB LYS A 74 6.179 -3.603 -8.158 1.00 0.23 C ATOM 1095 CG LYS A 74 7.047 -3.961 -9.337 1.00 0.39 C ATOM 1096 CD LYS A 74 6.815 -5.397 -9.759 1.00 1.21 C ATOM 1097 CE LYS A 74 5.387 -5.589 -10.270 1.00 1.65 C ATOM 1098 NZ LYS A 74 5.094 -4.705 -11.425 1.00 2.01 N ATOM 0 H LYS A 74 4.787 -3.551 -6.190 1.00 0.15 H new ATOM 0 HA LYS A 74 7.106 -5.081 -6.888 1.00 0.18 H new ATOM 0 HB2 LYS A 74 5.187 -4.027 -8.315 1.00 0.23 H new ATOM 0 HB3 LYS A 74 6.062 -2.520 -8.128 1.00 0.23 H new ATOM 0 HG2 LYS A 74 6.830 -3.293 -10.170 1.00 0.39 H new ATOM 0 HG3 LYS A 74 8.096 -3.818 -9.079 1.00 0.39 H new ATOM 0 HD2 LYS A 74 7.525 -5.671 -10.539 1.00 1.21 H new ATOM 0 HD3 LYS A 74 6.997 -6.063 -8.915 1.00 1.21 H new ATOM 0 HE2 LYS A 74 5.242 -6.629 -10.562 1.00 1.65 H new ATOM 0 HE3 LYS A 74 4.682 -5.382 -9.465 1.00 1.65 H new ATOM 0 HZ1 LYS A 74 4.248 -5.051 -11.921 1.00 2.01 H new ATOM 0 HZ2 LYS A 74 4.925 -3.736 -11.087 1.00 2.01 H new ATOM 0 HZ3 LYS A 74 5.904 -4.707 -12.078 1.00 2.01 H new ATOM 1112 N TYR A 75 7.337 -1.853 -6.165 1.00 0.15 N ATOM 1113 CA TYR A 75 8.164 -0.739 -5.775 1.00 0.16 C ATOM 1114 C TYR A 75 8.758 -0.955 -4.384 1.00 0.16 C ATOM 1115 O TYR A 75 9.955 -0.746 -4.157 1.00 0.18 O ATOM 1116 CB TYR A 75 7.279 0.511 -5.781 1.00 0.22 C ATOM 1117 CG TYR A 75 7.979 1.799 -5.448 1.00 0.26 C ATOM 1118 CD1 TYR A 75 8.668 2.515 -6.413 1.00 0.49 C ATOM 1119 CD2 TYR A 75 7.951 2.296 -4.165 1.00 0.32 C ATOM 1120 CE1 TYR A 75 9.306 3.691 -6.099 1.00 0.56 C ATOM 1121 CE2 TYR A 75 8.584 3.469 -3.843 1.00 0.37 C ATOM 1122 CZ TYR A 75 9.272 4.171 -4.854 1.00 0.44 C ATOM 1123 OH TYR A 75 9.907 5.337 -4.494 1.00 0.50 O ATOM 0 H TYR A 75 6.360 -1.594 -6.301 1.00 0.15 H new ATOM 0 HA TYR A 75 8.997 -0.632 -6.470 1.00 0.16 H new ATOM 0 HB2 TYR A 75 6.824 0.609 -6.767 1.00 0.22 H new ATOM 0 HB3 TYR A 75 6.467 0.364 -5.069 1.00 0.22 H new ATOM 0 HD1 TYR A 75 8.704 2.144 -7.427 1.00 0.49 H new ATOM 0 HD2 TYR A 75 7.421 1.752 -3.397 1.00 0.32 H new ATOM 0 HE1 TYR A 75 9.840 4.232 -6.867 1.00 0.56 H new ATOM 0 HE2 TYR A 75 8.556 3.849 -2.832 1.00 0.37 H new ATOM 0 HH TYR A 75 9.428 6.102 -4.875 1.00 0.50 H new ATOM 1133 N ILE A 76 7.920 -1.383 -3.472 1.00 0.16 N ATOM 1134 CA ILE A 76 8.295 -1.569 -2.092 1.00 0.18 C ATOM 1135 C ILE A 76 9.297 -2.709 -1.928 1.00 0.21 C ATOM 1136 O ILE A 76 10.203 -2.609 -1.134 1.00 0.32 O ATOM 1137 CB ILE A 76 7.040 -1.790 -1.185 1.00 0.18 C ATOM 1138 CG1 ILE A 76 6.098 -0.596 -1.304 1.00 0.20 C ATOM 1139 CG2 ILE A 76 7.429 -1.994 0.273 1.00 0.28 C ATOM 1140 CD1 ILE A 76 4.840 -0.704 -0.475 1.00 0.21 C ATOM 0 H ILE A 76 6.947 -1.615 -3.670 1.00 0.16 H new ATOM 0 HA ILE A 76 8.786 -0.652 -1.766 1.00 0.18 H new ATOM 0 HB ILE A 76 6.536 -2.694 -1.528 1.00 0.18 H new ATOM 0 HG12 ILE A 76 6.636 0.305 -1.009 1.00 0.20 H new ATOM 0 HG13 ILE A 76 5.819 -0.473 -2.350 1.00 0.20 H new ATOM 0 HG21 ILE A 76 6.531 -2.144 0.872 1.00 0.28 H new ATOM 0 HG22 ILE A 76 8.073 -2.869 0.359 1.00 0.28 H new ATOM 0 HG23 ILE A 76 7.962 -1.115 0.634 1.00 0.28 H new ATOM 0 HD11 ILE A 76 4.230 0.188 -0.621 1.00 0.21 H new ATOM 0 HD12 ILE A 76 4.276 -1.584 -0.783 1.00 0.21 H new ATOM 0 HD13 ILE A 76 5.105 -0.794 0.578 1.00 0.21 H new ATOM 1152 N LEU A 77 9.152 -3.762 -2.707 1.00 0.19 N ATOM 1153 CA LEU A 77 10.035 -4.914 -2.592 1.00 0.23 C ATOM 1154 C LEU A 77 11.409 -4.537 -3.139 1.00 0.29 C ATOM 1155 O LEU A 77 12.438 -4.902 -2.581 1.00 0.34 O ATOM 1156 CB LEU A 77 9.431 -6.116 -3.359 1.00 0.23 C ATOM 1157 CG LEU A 77 10.018 -7.522 -3.098 1.00 0.34 C ATOM 1158 CD1 LEU A 77 9.049 -8.577 -3.597 1.00 0.92 C ATOM 1159 CD2 LEU A 77 11.364 -7.719 -3.784 1.00 0.87 C ATOM 0 H LEU A 77 8.434 -3.848 -3.426 1.00 0.19 H new ATOM 0 HA LEU A 77 10.143 -5.207 -1.548 1.00 0.23 H new ATOM 0 HB2 LEU A 77 8.365 -6.153 -3.132 1.00 0.23 H new ATOM 0 HB3 LEU A 77 9.523 -5.910 -4.425 1.00 0.23 H new ATOM 0 HG LEU A 77 10.171 -7.618 -2.023 1.00 0.34 H new ATOM 0 HD11 LEU A 77 9.464 -9.568 -3.413 1.00 0.92 H new ATOM 0 HD12 LEU A 77 8.100 -8.477 -3.071 1.00 0.92 H new ATOM 0 HD13 LEU A 77 8.886 -8.445 -4.667 1.00 0.92 H new ATOM 0 HD21 LEU A 77 11.737 -8.721 -3.572 1.00 0.87 H new ATOM 0 HD22 LEU A 77 11.245 -7.596 -4.861 1.00 0.87 H new ATOM 0 HD23 LEU A 77 12.074 -6.981 -3.411 1.00 0.87 H new ATOM 1171 N ASP A 78 11.403 -3.749 -4.192 1.00 0.33 N ATOM 1172 CA ASP A 78 12.629 -3.321 -4.864 1.00 0.41 C ATOM 1173 C ASP A 78 13.407 -2.317 -4.008 1.00 0.45 C ATOM 1174 O ASP A 78 14.638 -2.312 -3.983 1.00 0.53 O ATOM 1175 CB ASP A 78 12.274 -2.698 -6.216 1.00 0.43 C ATOM 1176 CG ASP A 78 13.481 -2.333 -7.038 1.00 0.52 C ATOM 1177 OD1 ASP A 78 14.136 -3.233 -7.599 1.00 0.68 O ATOM 1178 OD2 ASP A 78 13.828 -1.137 -7.101 1.00 0.54 O ATOM 0 H ASP A 78 10.550 -3.382 -4.614 1.00 0.33 H new ATOM 0 HA ASP A 78 13.266 -4.192 -5.017 1.00 0.41 H new ATOM 0 HB2 ASP A 78 11.657 -3.398 -6.780 1.00 0.43 H new ATOM 0 HB3 ASP A 78 11.672 -1.804 -6.050 1.00 0.43 H new ATOM 1183 N HIS A 79 12.676 -1.511 -3.274 1.00 0.41 N ATOM 1184 CA HIS A 79 13.241 -0.443 -2.438 1.00 0.47 C ATOM 1185 C HIS A 79 13.405 -0.831 -0.968 1.00 0.52 C ATOM 1186 O HIS A 79 13.711 0.022 -0.142 1.00 0.74 O ATOM 1187 CB HIS A 79 12.433 0.847 -2.557 1.00 0.47 C ATOM 1188 CG HIS A 79 12.750 1.684 -3.750 1.00 0.52 C ATOM 1189 ND1 HIS A 79 13.222 2.965 -3.649 1.00 0.73 N ATOM 1190 CD2 HIS A 79 12.633 1.437 -5.066 1.00 0.53 C ATOM 1191 CE1 HIS A 79 13.387 3.471 -4.847 1.00 0.79 C ATOM 1192 NE2 HIS A 79 13.035 2.565 -5.729 1.00 0.67 N ATOM 0 H HIS A 79 11.659 -1.568 -3.231 1.00 0.41 H new ATOM 0 HA HIS A 79 14.244 -0.274 -2.829 1.00 0.47 H new ATOM 0 HB2 HIS A 79 11.373 0.593 -2.582 1.00 0.47 H new ATOM 0 HB3 HIS A 79 12.596 1.444 -1.660 1.00 0.47 H new ATOM 0 HD2 HIS A 79 12.286 0.519 -5.517 1.00 0.53 H new ATOM 0 HE1 HIS A 79 13.750 4.463 -5.070 1.00 0.79 H new ATOM 0 HE2 HIS A 79 13.057 2.682 -6.742 1.00 0.67 H new ATOM 1201 N GLN A 80 13.149 -2.099 -0.649 1.00 0.47 N ATOM 1202 CA GLN A 80 13.254 -2.640 0.733 1.00 0.52 C ATOM 1203 C GLN A 80 14.567 -2.276 1.450 1.00 0.62 C ATOM 1204 O GLN A 80 15.584 -1.958 0.818 1.00 0.89 O ATOM 1205 CB GLN A 80 13.122 -4.161 0.710 1.00 0.64 C ATOM 1206 CG GLN A 80 11.723 -4.652 0.532 1.00 0.53 C ATOM 1207 CD GLN A 80 10.865 -4.417 1.742 1.00 0.58 C ATOM 1208 OE1 GLN A 80 9.638 -4.097 1.519 1.00 1.07 O flip ATOM 1209 NE2 GLN A 80 11.332 -4.448 2.870 1.00 0.53 N flip ATOM 0 H GLN A 80 12.860 -2.795 -1.336 1.00 0.47 H new ATOM 0 HA GLN A 80 12.441 -2.177 1.292 1.00 0.52 H new ATOM 0 HB2 GLN A 80 13.739 -4.556 -0.097 1.00 0.64 H new ATOM 0 HB3 GLN A 80 13.520 -4.563 1.642 1.00 0.64 H new ATOM 0 HG2 GLN A 80 11.275 -4.154 -0.328 1.00 0.53 H new ATOM 0 HG3 GLN A 80 11.743 -5.719 0.308 1.00 0.53 H new ATOM 0 HE21 GLN A 80 12.309 -4.706 3.011 1.00 0.53 H new ATOM 0 HE22 GLN A 80 10.745 -4.216 3.671 1.00 0.53 H new ATOM 1218 N ALA A 81 14.529 -2.355 2.763 1.00 0.73 N ATOM 1219 CA ALA A 81 15.674 -2.076 3.598 1.00 0.89 C ATOM 1220 C ALA A 81 16.712 -3.162 3.429 1.00 1.93 C ATOM 1221 O ALA A 81 17.791 -2.898 2.853 1.00 2.48 O ATOM 1222 CB ALA A 81 15.263 -1.963 5.051 1.00 1.57 C ATOM 1223 OXT ALA A 81 16.444 -4.308 3.817 1.00 2.75 O ATOM 0 H ALA A 81 13.693 -2.618 3.285 1.00 0.73 H new ATOM 0 HA ALA A 81 16.104 -1.123 3.291 1.00 0.89 H new ATOM 0 HB1 ALA A 81 16.141 -1.753 5.662 1.00 1.57 H new ATOM 0 HB2 ALA A 81 14.541 -1.154 5.163 1.00 1.57 H new ATOM 0 HB3 ALA A 81 14.811 -2.900 5.375 1.00 1.57 H new TER 1229 ALA A 81 HETATM 1230 P24 SXH A 101 -8.042 9.786 -3.068 1.00 0.86 P HETATM 1231 O26 SXH A 101 -9.266 10.628 -3.302 1.00 1.13 O HETATM 1232 O23 SXH A 101 -7.376 9.184 -4.246 1.00 1.10 O HETATM 1233 O27 SXH A 101 -6.985 10.712 -2.317 1.00 0.87 O HETATM 1234 C28 SXH A 101 -5.723 10.076 -1.910 1.00 0.52 C HETATM 1235 C29 SXH A 101 -4.668 11.059 -1.412 1.00 0.73 C HETATM 1236 C30 SXH A 101 -4.470 12.125 -2.467 1.00 1.22 C HETATM 1237 C31 SXH A 101 -5.162 11.711 -0.121 1.00 1.14 C HETATM 1238 C32 SXH A 101 -3.307 10.260 -1.095 1.00 1.23 C HETATM 1239 O33 SXH A 101 -3.531 9.329 -0.059 1.00 1.96 O HETATM 1240 C34 SXH A 101 -2.912 9.397 -2.256 1.00 1.30 C HETATM 1241 O35 SXH A 101 -3.082 8.175 -2.170 1.00 2.26 O HETATM 1242 N36 SXH A 101 -2.398 9.968 -3.289 1.00 0.83 N HETATM 1243 C37 SXH A 101 -1.985 9.270 -4.482 1.00 1.02 C HETATM 1244 C38 SXH A 101 -3.040 9.377 -5.580 1.00 1.13 C HETATM 1245 C39 SXH A 101 -4.160 8.346 -5.526 1.00 0.88 C HETATM 1246 O40 SXH A 101 -5.124 8.420 -6.296 1.00 1.41 O HETATM 1247 N41 SXH A 101 -4.015 7.392 -4.635 1.00 0.55 N HETATM 1248 C42 SXH A 101 -4.943 6.332 -4.436 1.00 0.93 C HETATM 1249 C43 SXH A 101 -4.283 5.124 -3.823 1.00 0.65 C HETATM 1250 S1 SXH A 101 -2.822 4.729 -4.627 1.00 1.15 S HETATM 1251 C1 SXH A 101 -2.687 3.140 -3.951 1.00 0.81 C HETATM 1252 O1 SXH A 101 -3.645 2.344 -3.895 1.00 1.38 O HETATM 1253 C2 SXH A 101 -1.317 2.786 -3.394 1.00 0.61 C HETATM 1254 C3 SXH A 101 -1.280 1.414 -2.752 1.00 0.46 C HETATM 1255 C4 SXH A 101 -0.005 1.151 -1.962 1.00 0.62 C HETATM 1256 C5 SXH A 101 0.071 1.961 -0.684 1.00 0.60 C HETATM 1257 C6 SXH A 101 1.372 1.680 0.029 1.00 0.67 C HETATM 0 HO33 SXH A 101 -2.748 8.747 0.033 1.00 1.96 H new HETATM 0 HN41 SXH A 101 -3.182 7.412 -4.047 1.00 0.55 H new HETATM 0 HN36 SXH A 101 -2.275 10.980 -3.262 1.00 0.83 H new HETATM 0 H43A SXH A 101 -4.079 5.315 -2.769 1.00 0.65 H new HETATM 0 H42A SXH A 101 -5.752 6.673 -3.790 1.00 0.93 H new HETATM 0 H38A SXH A 101 -3.485 10.371 -5.535 1.00 1.13 H new HETATM 0 H37A SXH A 101 -1.042 9.683 -4.839 1.00 1.02 H new HETATM 0 H31B SXH A 101 -6.094 12.241 -0.315 1.00 1.14 H new HETATM 0 H31A SXH A 101 -5.332 10.942 0.633 1.00 1.14 H new HETATM 0 H30B SXH A 101 -4.137 11.661 -3.395 1.00 1.22 H new HETATM 0 H30A SXH A 101 -5.412 12.646 -2.639 1.00 1.22 H new HETATM 0 H28A SXH A 101 -5.930 9.351 -1.123 1.00 0.52 H new HETATM 0 H6B SXH A 101 1.431 0.619 0.273 1.00 0.67 H new HETATM 0 H6A SXH A 101 2.207 1.951 -0.617 1.00 0.67 H new HETATM 0 H6 SXH A 101 1.418 2.267 0.947 1.00 0.67 H new HETATM 0 H5A SXH A 101 -0.006 3.024 -0.912 1.00 0.60 H new HETATM 0 H5 SXH A 101 -0.769 1.713 -0.036 1.00 0.60 H new HETATM 0 H4A SXH A 101 0.054 0.090 -1.719 1.00 0.62 H new HETATM 0 H43 SXH A 101 -4.965 4.274 -3.867 1.00 0.65 H new HETATM 0 H42 SXH A 101 -5.392 6.057 -5.390 1.00 0.93 H new HETATM 0 H4 SXH A 101 0.858 1.383 -2.586 1.00 0.62 H new HETATM 0 H3A SXH A 101 -2.138 1.308 -2.088 1.00 0.46 H new HETATM 0 H38 SXH A 101 -2.542 9.294 -6.546 1.00 1.13 H new HETATM 0 H37 SXH A 101 -1.805 8.221 -4.248 1.00 1.02 H new HETATM 0 H32 SXH A 101 -2.554 11.011 -0.854 1.00 1.23 H new HETATM 0 H31 SXH A 101 -4.413 12.415 0.241 1.00 1.14 H new HETATM 0 H30 SXH A 101 -3.718 12.838 -2.128 1.00 1.22 H new HETATM 0 H3 SXH A 101 -1.381 0.655 -3.528 1.00 0.46 H new HETATM 0 H2A SXH A 101 -0.582 2.826 -4.198 1.00 0.61 H new HETATM 0 H28 SXH A 101 -5.318 9.521 -2.756 1.00 0.52 H new HETATM 0 H2 SXH A 101 -1.025 3.535 -2.658 1.00 0.61 H new