USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 646 hydrogens (35 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 75 TYR OH : rot 69:sc= 0.165 USER MOD Set 1.2: A 79 HIS : no HD1:sc= 0.0368 X(o=0.2,f=0.0096) USER MOD Set 2.1: A 33 THR OG1 : rot 178:sc= 0.773 USER MOD Set 2.2: A 43 MET CE :methyl -140:sc= -6.28! (180deg=-8.03!) USER MOD Set 2.3: A 101 SHW O3 : rot -29:sc=-0.00151! USER MOD Set 3.1: A 4 GLN : amide:sc= -0.286 K(o=0.91,f=-11!) USER MOD Set 3.2: A 74 LYS NZ :NH3+ -166:sc= 1.2 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 170:sc= 1.08 (180deg=0.531) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.259 X(o=0.26,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= 1.27 (180deg=1.25) USER MOD Single : A 31 SER OG : rot 180:sc= -1.03 USER MOD Single : A 42 SER OG : rot 180:sc= -0.0895 USER MOD Single : A 57 LYS NZ :NH3+ 151:sc= -0.0196 (180deg=-1.82!) 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=-0.21) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 THR OG1 : rot -110:sc= 2.09 USER MOD Single : A 73 THR OG1 : rot 98:sc= 1.21 USER MOD Single : A 80 GLN : amide:sc= -3.3! K(o=-3.3!,f=-1.6) USER MOD Single : A 101 SHW O33 : rot 110:sc= 0.23 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.485 -2.015 -2.467 1.00 2.05 N ATOM 2 CA ALA A 1 -15.763 -2.511 -1.297 1.00 1.60 C ATOM 3 C ALA A 1 -15.098 -3.819 -1.673 1.00 1.37 C ATOM 4 O ALA A 1 -15.548 -4.484 -2.608 1.00 1.60 O ATOM 5 CB ALA A 1 -16.718 -2.698 -0.127 1.00 1.97 C ATOM 0 H1 ALA A 1 -17.085 -1.212 -2.190 1.00 2.05 H new ATOM 0 H2 ALA A 1 -15.804 -1.705 -3.189 1.00 2.05 H new ATOM 0 H3 ALA A 1 -17.080 -2.774 -2.855 1.00 2.05 H new ATOM 0 HA ALA A 1 -15.005 -1.792 -0.986 1.00 1.60 H new ATOM 0 HB1 ALA A 1 -16.166 -3.068 0.737 1.00 1.97 H new ATOM 0 HB2 ALA A 1 -17.182 -1.743 0.120 1.00 1.97 H new ATOM 0 HB3 ALA A 1 -17.490 -3.417 -0.399 1.00 1.97 H new ATOM 13 N ALA A 2 -14.030 -4.196 -0.991 1.00 1.02 N ATOM 14 CA ALA A 2 -13.330 -5.409 -1.354 1.00 0.88 C ATOM 15 C ALA A 2 -12.780 -6.038 -0.129 1.00 0.73 C ATOM 16 O ALA A 2 -12.502 -5.326 0.840 1.00 0.88 O ATOM 17 CB ALA A 2 -12.208 -5.108 -2.344 1.00 0.88 C ATOM 0 H ALA A 2 -13.637 -3.689 -0.198 1.00 1.02 H new ATOM 0 HA ALA A 2 -14.028 -6.095 -1.834 1.00 0.88 H new ATOM 0 HB1 ALA A 2 -11.694 -6.033 -2.604 1.00 0.88 H new ATOM 0 HB2 ALA A 2 -12.628 -4.661 -3.245 1.00 0.88 H new ATOM 0 HB3 ALA A 2 -11.499 -4.415 -1.891 1.00 0.88 H new ATOM 23 N THR A 3 -12.626 -7.346 -0.152 1.00 0.54 N ATOM 24 CA THR A 3 -12.083 -8.051 0.968 1.00 0.48 C ATOM 25 C THR A 3 -10.655 -7.611 1.196 1.00 0.39 C ATOM 26 O THR A 3 -9.917 -7.352 0.243 1.00 0.37 O ATOM 27 CB THR A 3 -12.169 -9.583 0.778 1.00 0.54 C ATOM 28 OG1 THR A 3 -11.590 -9.972 -0.475 1.00 1.05 O ATOM 29 CG2 THR A 3 -13.613 -10.051 0.840 1.00 0.94 C ATOM 0 H THR A 3 -12.874 -7.937 -0.945 1.00 0.54 H new ATOM 0 HA THR A 3 -12.678 -7.810 1.849 1.00 0.48 H new ATOM 0 HB THR A 3 -11.609 -10.052 1.587 1.00 0.54 H new ATOM 0 HG1 THR A 3 -11.652 -10.945 -0.576 1.00 1.05 H new ATOM 0 HG21 THR A 3 -13.651 -11.132 0.704 1.00 0.94 H new ATOM 0 HG22 THR A 3 -14.038 -9.792 1.810 1.00 0.94 H new ATOM 0 HG23 THR A 3 -14.187 -9.565 0.051 1.00 0.94 H new ATOM 37 N GLN A 4 -10.275 -7.511 2.436 1.00 0.39 N ATOM 38 CA GLN A 4 -8.976 -6.993 2.820 1.00 0.34 C ATOM 39 C GLN A 4 -7.817 -7.820 2.259 1.00 0.27 C ATOM 40 O GLN A 4 -6.736 -7.301 2.015 1.00 0.25 O ATOM 41 CB GLN A 4 -8.913 -6.850 4.321 1.00 0.47 C ATOM 42 CG GLN A 4 -9.993 -5.914 4.847 1.00 0.63 C ATOM 43 CD GLN A 4 -9.971 -5.761 6.356 1.00 0.81 C ATOM 44 OE1 GLN A 4 -10.348 -4.714 6.892 1.00 1.25 O ATOM 45 NE2 GLN A 4 -9.552 -6.785 7.055 1.00 1.20 N ATOM 0 H GLN A 4 -10.859 -7.788 3.225 1.00 0.39 H new ATOM 0 HA GLN A 4 -8.857 -6.006 2.373 1.00 0.34 H new ATOM 0 HB2 GLN A 4 -9.025 -7.830 4.784 1.00 0.47 H new ATOM 0 HB3 GLN A 4 -7.932 -6.471 4.609 1.00 0.47 H new ATOM 0 HG2 GLN A 4 -9.870 -4.933 4.387 1.00 0.63 H new ATOM 0 HG3 GLN A 4 -10.970 -6.289 4.541 1.00 0.63 H new ATOM 0 HE21 GLN A 4 -9.247 -7.635 6.581 1.00 1.20 H new ATOM 0 HE22 GLN A 4 -9.530 -6.733 8.073 1.00 1.20 H new ATOM 54 N GLU A 5 -8.076 -9.076 2.007 1.00 0.33 N ATOM 55 CA GLU A 5 -7.094 -9.974 1.391 1.00 0.37 C ATOM 56 C GLU A 5 -6.849 -9.548 -0.025 1.00 0.30 C ATOM 57 O GLU A 5 -5.719 -9.543 -0.493 1.00 0.32 O ATOM 58 CB GLU A 5 -7.603 -11.398 1.383 1.00 0.56 C ATOM 59 CG GLU A 5 -7.940 -11.947 2.739 1.00 0.85 C ATOM 60 CD GLU A 5 -8.513 -13.318 2.640 1.00 1.42 C ATOM 61 OE1 GLU A 5 -9.712 -13.445 2.363 1.00 1.67 O ATOM 62 OE2 GLU A 5 -7.761 -14.306 2.816 1.00 2.30 O ATOM 0 H GLU A 5 -8.970 -9.520 2.217 1.00 0.33 H new ATOM 0 HA GLU A 5 -6.172 -9.925 1.971 1.00 0.37 H new ATOM 0 HB2 GLU A 5 -8.491 -11.449 0.753 1.00 0.56 H new ATOM 0 HB3 GLU A 5 -6.849 -12.037 0.923 1.00 0.56 H new ATOM 0 HG2 GLU A 5 -7.043 -11.969 3.358 1.00 0.85 H new ATOM 0 HG3 GLU A 5 -8.653 -11.287 3.234 1.00 0.85 H new ATOM 69 N GLU A 6 -7.913 -9.141 -0.683 1.00 0.31 N ATOM 70 CA GLU A 6 -7.854 -8.722 -2.054 1.00 0.34 C ATOM 71 C GLU A 6 -7.142 -7.379 -2.115 1.00 0.25 C ATOM 72 O GLU A 6 -6.413 -7.080 -3.057 1.00 0.27 O ATOM 73 CB GLU A 6 -9.267 -8.589 -2.604 1.00 0.47 C ATOM 74 CG GLU A 6 -9.339 -8.437 -4.102 1.00 0.57 C ATOM 75 CD GLU A 6 -8.957 -9.710 -4.804 1.00 1.19 C ATOM 76 OE1 GLU A 6 -7.753 -10.017 -4.919 1.00 1.92 O ATOM 77 OE2 GLU A 6 -9.861 -10.439 -5.248 1.00 1.75 O ATOM 0 H GLU A 6 -8.846 -9.094 -0.273 1.00 0.31 H new ATOM 0 HA GLU A 6 -7.312 -9.455 -2.652 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -9.842 -9.468 -2.312 1.00 0.47 H new ATOM 0 HB3 GLU A 6 -9.745 -7.726 -2.140 1.00 0.47 H new ATOM 0 HG2 GLU A 6 -10.350 -8.150 -4.391 1.00 0.57 H new ATOM 0 HG3 GLU A 6 -8.676 -7.632 -4.419 1.00 0.57 H new ATOM 84 N ILE A 7 -7.357 -6.592 -1.086 1.00 0.21 N ATOM 85 CA ILE A 7 -6.721 -5.309 -0.938 1.00 0.19 C ATOM 86 C ILE A 7 -5.206 -5.516 -0.814 1.00 0.18 C ATOM 87 O ILE A 7 -4.433 -4.959 -1.580 1.00 0.21 O ATOM 88 CB ILE A 7 -7.259 -4.596 0.314 1.00 0.20 C ATOM 89 CG1 ILE A 7 -8.788 -4.491 0.241 1.00 0.25 C ATOM 90 CG2 ILE A 7 -6.626 -3.228 0.458 1.00 0.26 C ATOM 91 CD1 ILE A 7 -9.426 -3.726 1.376 1.00 0.29 C ATOM 0 H ILE A 7 -7.987 -6.831 -0.320 1.00 0.21 H new ATOM 0 HA ILE A 7 -6.937 -4.690 -1.809 1.00 0.19 H new ATOM 0 HB ILE A 7 -6.996 -5.181 1.196 1.00 0.20 H new ATOM 0 HG12 ILE A 7 -9.061 -4.012 -0.699 1.00 0.25 H new ATOM 0 HG13 ILE A 7 -9.206 -5.497 0.219 1.00 0.25 H new ATOM 0 HG21 ILE A 7 -7.018 -2.738 1.349 1.00 0.26 H new ATOM 0 HG22 ILE A 7 -5.545 -3.335 0.549 1.00 0.26 H new ATOM 0 HG23 ILE A 7 -6.859 -2.625 -0.420 1.00 0.26 H new ATOM 0 HD11 ILE A 7 -10.507 -3.705 1.238 1.00 0.29 H new ATOM 0 HD12 ILE A 7 -9.190 -4.214 2.322 1.00 0.29 H new ATOM 0 HD13 ILE A 7 -9.042 -2.706 1.388 1.00 0.29 H new ATOM 103 N VAL A 8 -4.803 -6.317 0.153 1.00 0.18 N ATOM 104 CA VAL A 8 -3.393 -6.669 0.347 1.00 0.20 C ATOM 105 C VAL A 8 -2.792 -7.277 -0.944 1.00 0.23 C ATOM 106 O VAL A 8 -1.654 -6.976 -1.304 1.00 0.26 O ATOM 107 CB VAL A 8 -3.232 -7.642 1.552 1.00 0.23 C ATOM 108 CG1 VAL A 8 -1.803 -8.150 1.674 1.00 0.32 C ATOM 109 CG2 VAL A 8 -3.645 -6.941 2.842 1.00 0.23 C ATOM 0 H VAL A 8 -5.435 -6.746 0.829 1.00 0.18 H new ATOM 0 HA VAL A 8 -2.841 -5.756 0.573 1.00 0.20 H new ATOM 0 HB VAL A 8 -3.879 -8.502 1.378 1.00 0.23 H new ATOM 0 HG11 VAL A 8 -1.729 -8.826 2.526 1.00 0.32 H new ATOM 0 HG12 VAL A 8 -1.527 -8.682 0.763 1.00 0.32 H new ATOM 0 HG13 VAL A 8 -1.128 -7.307 1.820 1.00 0.32 H new ATOM 0 HG21 VAL A 8 -3.530 -7.627 3.682 1.00 0.23 H new ATOM 0 HG22 VAL A 8 -3.014 -6.066 2.999 1.00 0.23 H new ATOM 0 HG23 VAL A 8 -4.687 -6.628 2.769 1.00 0.23 H new ATOM 119 N ALA A 9 -3.579 -8.081 -1.649 1.00 0.24 N ATOM 120 CA ALA A 9 -3.158 -8.676 -2.907 1.00 0.28 C ATOM 121 C ALA A 9 -2.901 -7.579 -3.947 1.00 0.26 C ATOM 122 O ALA A 9 -1.895 -7.609 -4.675 1.00 0.29 O ATOM 123 CB ALA A 9 -4.203 -9.661 -3.415 1.00 0.32 C ATOM 0 H ALA A 9 -4.524 -8.337 -1.364 1.00 0.24 H new ATOM 0 HA ALA A 9 -2.231 -9.224 -2.739 1.00 0.28 H new ATOM 0 HB1 ALA A 9 -3.867 -10.094 -4.357 1.00 0.32 H new ATOM 0 HB2 ALA A 9 -4.343 -10.454 -2.681 1.00 0.32 H new ATOM 0 HB3 ALA A 9 -5.148 -9.141 -3.571 1.00 0.32 H new ATOM 129 N GLY A 10 -3.802 -6.604 -3.983 1.00 0.24 N ATOM 130 CA GLY A 10 -3.664 -5.463 -4.857 1.00 0.25 C ATOM 131 C GLY A 10 -2.439 -4.647 -4.508 1.00 0.25 C ATOM 132 O GLY A 10 -1.770 -4.120 -5.378 1.00 0.31 O ATOM 0 H GLY A 10 -4.643 -6.589 -3.406 1.00 0.24 H new ATOM 0 HA2 GLY A 10 -3.596 -5.801 -5.891 1.00 0.25 H new ATOM 0 HA3 GLY A 10 -4.553 -4.837 -4.784 1.00 0.25 H new ATOM 136 N LEU A 11 -2.155 -4.541 -3.231 1.00 0.21 N ATOM 137 CA LEU A 11 -0.976 -3.876 -2.758 1.00 0.22 C ATOM 138 C LEU A 11 0.261 -4.624 -3.218 1.00 0.23 C ATOM 139 O LEU A 11 1.161 -4.036 -3.810 1.00 0.26 O ATOM 140 CB LEU A 11 -1.012 -3.786 -1.235 1.00 0.22 C ATOM 141 CG LEU A 11 -1.984 -2.781 -0.628 1.00 0.23 C ATOM 142 CD1 LEU A 11 -2.016 -2.936 0.877 1.00 0.28 C ATOM 143 CD2 LEU A 11 -1.575 -1.358 -0.996 1.00 0.29 C ATOM 0 H LEU A 11 -2.744 -4.919 -2.489 1.00 0.21 H new ATOM 0 HA LEU A 11 -0.942 -2.867 -3.168 1.00 0.22 H new ATOM 0 HB2 LEU A 11 -1.255 -4.773 -0.842 1.00 0.22 H new ATOM 0 HB3 LEU A 11 -0.009 -3.542 -0.885 1.00 0.22 H new ATOM 0 HG LEU A 11 -2.980 -2.973 -1.028 1.00 0.23 H new ATOM 0 HD11 LEU A 11 -2.713 -2.214 1.302 1.00 0.28 H new ATOM 0 HD12 LEU A 11 -2.339 -3.945 1.132 1.00 0.28 H new ATOM 0 HD13 LEU A 11 -1.019 -2.760 1.282 1.00 0.28 H new ATOM 0 HD21 LEU A 11 -2.279 -0.652 -0.555 1.00 0.29 H new ATOM 0 HD22 LEU A 11 -0.573 -1.157 -0.616 1.00 0.29 H new ATOM 0 HD23 LEU A 11 -1.580 -1.247 -2.080 1.00 0.29 H new ATOM 155 N ALA A 12 0.259 -5.925 -2.986 1.00 0.21 N ATOM 156 CA ALA A 12 1.359 -6.809 -3.339 1.00 0.22 C ATOM 157 C ALA A 12 1.733 -6.693 -4.812 1.00 0.23 C ATOM 158 O ALA A 12 2.922 -6.613 -5.151 1.00 0.24 O ATOM 159 CB ALA A 12 1.011 -8.247 -2.980 1.00 0.24 C ATOM 0 H ALA A 12 -0.521 -6.407 -2.539 1.00 0.21 H new ATOM 0 HA ALA A 12 2.232 -6.501 -2.763 1.00 0.22 H new ATOM 0 HB1 ALA A 12 1.841 -8.900 -3.249 1.00 0.24 H new ATOM 0 HB2 ALA A 12 0.824 -8.319 -1.909 1.00 0.24 H new ATOM 0 HB3 ALA A 12 0.118 -8.552 -3.526 1.00 0.24 H new ATOM 165 N GLU A 13 0.729 -6.644 -5.680 1.00 0.24 N ATOM 166 CA GLU A 13 0.995 -6.512 -7.110 1.00 0.28 C ATOM 167 C GLU A 13 1.666 -5.183 -7.468 1.00 0.25 C ATOM 168 O GLU A 13 2.653 -5.158 -8.216 1.00 0.33 O ATOM 169 CB GLU A 13 -0.230 -6.835 -7.985 1.00 0.44 C ATOM 170 CG GLU A 13 -1.466 -6.055 -7.640 1.00 0.53 C ATOM 171 CD GLU A 13 -2.643 -6.356 -8.523 1.00 1.02 C ATOM 172 OE1 GLU A 13 -3.424 -7.276 -8.227 1.00 1.46 O ATOM 173 OE2 GLU A 13 -2.848 -5.633 -9.507 1.00 1.23 O ATOM 0 H GLU A 13 -0.258 -6.692 -5.427 1.00 0.24 H new ATOM 0 HA GLU A 13 1.727 -7.283 -7.350 1.00 0.28 H new ATOM 0 HB2 GLU A 13 0.024 -6.646 -9.028 1.00 0.44 H new ATOM 0 HB3 GLU A 13 -0.451 -7.899 -7.899 1.00 0.44 H new ATOM 0 HG2 GLU A 13 -1.738 -6.263 -6.605 1.00 0.53 H new ATOM 0 HG3 GLU A 13 -1.241 -4.990 -7.702 1.00 0.53 H new ATOM 180 N ILE A 14 1.187 -4.115 -6.883 1.00 0.23 N ATOM 181 CA ILE A 14 1.735 -2.780 -7.108 1.00 0.25 C ATOM 182 C ILE A 14 3.163 -2.695 -6.577 1.00 0.22 C ATOM 183 O ILE A 14 4.077 -2.189 -7.253 1.00 0.22 O ATOM 184 CB ILE A 14 0.867 -1.749 -6.386 1.00 0.30 C ATOM 185 CG1 ILE A 14 -0.511 -1.758 -6.991 1.00 0.33 C ATOM 186 CG2 ILE A 14 1.479 -0.357 -6.466 1.00 0.36 C ATOM 187 CD1 ILE A 14 -1.494 -0.980 -6.201 1.00 0.41 C ATOM 0 H ILE A 14 0.402 -4.135 -6.232 1.00 0.23 H new ATOM 0 HA ILE A 14 1.743 -2.578 -8.179 1.00 0.25 H new ATOM 0 HB ILE A 14 0.806 -2.015 -5.331 1.00 0.30 H new ATOM 0 HG12 ILE A 14 -0.461 -1.351 -8.001 1.00 0.33 H new ATOM 0 HG13 ILE A 14 -0.857 -2.788 -7.079 1.00 0.33 H new ATOM 0 HG21 ILE A 14 0.838 0.353 -5.943 1.00 0.36 H new ATOM 0 HG22 ILE A 14 2.465 -0.366 -6.002 1.00 0.36 H new ATOM 0 HG23 ILE A 14 1.573 -0.060 -7.511 1.00 0.36 H new ATOM 0 HD11 ILE A 14 -2.468 -1.024 -6.688 1.00 0.41 H new ATOM 0 HD12 ILE A 14 -1.570 -1.401 -5.198 1.00 0.41 H new ATOM 0 HD13 ILE A 14 -1.168 0.058 -6.135 1.00 0.41 H new ATOM 199 N VAL A 15 3.347 -3.184 -5.368 1.00 0.21 N ATOM 200 CA VAL A 15 4.639 -3.179 -4.710 1.00 0.19 C ATOM 201 C VAL A 15 5.667 -3.937 -5.529 1.00 0.18 C ATOM 202 O VAL A 15 6.814 -3.525 -5.620 1.00 0.22 O ATOM 203 CB VAL A 15 4.548 -3.758 -3.273 1.00 0.22 C ATOM 204 CG1 VAL A 15 5.909 -3.840 -2.603 1.00 0.23 C ATOM 205 CG2 VAL A 15 3.636 -2.906 -2.443 1.00 0.29 C ATOM 0 H VAL A 15 2.600 -3.599 -4.810 1.00 0.21 H new ATOM 0 HA VAL A 15 4.962 -2.141 -4.630 1.00 0.19 H new ATOM 0 HB VAL A 15 4.153 -4.771 -3.352 1.00 0.22 H new ATOM 0 HG11 VAL A 15 5.796 -4.251 -1.600 1.00 0.23 H new ATOM 0 HG12 VAL A 15 6.564 -4.485 -3.188 1.00 0.23 H new ATOM 0 HG13 VAL A 15 6.344 -2.843 -2.540 1.00 0.23 H new ATOM 0 HG21 VAL A 15 3.574 -3.315 -1.434 1.00 0.29 H new ATOM 0 HG22 VAL A 15 4.027 -1.890 -2.399 1.00 0.29 H new ATOM 0 HG23 VAL A 15 2.642 -2.893 -2.891 1.00 0.29 H new ATOM 215 N ASN A 16 5.256 -5.002 -6.162 1.00 0.17 N ATOM 216 CA ASN A 16 6.178 -5.770 -6.974 1.00 0.19 C ATOM 217 C ASN A 16 6.651 -4.971 -8.176 1.00 0.22 C ATOM 218 O ASN A 16 7.805 -5.055 -8.574 1.00 0.27 O ATOM 219 CB ASN A 16 5.574 -7.090 -7.413 1.00 0.23 C ATOM 220 CG ASN A 16 6.612 -7.989 -8.042 1.00 0.31 C ATOM 221 OD1 ASN A 16 6.776 -8.040 -9.266 1.00 0.64 O ATOM 222 ND2 ASN A 16 7.352 -8.657 -7.211 1.00 0.29 N ATOM 0 H ASN A 16 4.301 -5.360 -6.136 1.00 0.17 H new ATOM 0 HA ASN A 16 7.044 -5.992 -6.351 1.00 0.19 H new ATOM 0 HB2 ASN A 16 5.129 -7.592 -6.554 1.00 0.23 H new ATOM 0 HB3 ASN A 16 4.771 -6.905 -8.126 1.00 0.23 H new ATOM 0 HD21 ASN A 16 8.103 -9.252 -7.561 1.00 0.29 H new ATOM 0 HD22 ASN A 16 7.183 -8.587 -6.208 1.00 0.29 H new ATOM 229 N GLU A 17 5.779 -4.151 -8.702 1.00 0.23 N ATOM 230 CA GLU A 17 6.100 -3.350 -9.859 1.00 0.29 C ATOM 231 C GLU A 17 6.970 -2.141 -9.477 1.00 0.30 C ATOM 232 O GLU A 17 8.018 -1.913 -10.068 1.00 0.44 O ATOM 233 CB GLU A 17 4.815 -2.889 -10.552 1.00 0.38 C ATOM 234 CG GLU A 17 5.040 -2.089 -11.825 1.00 0.63 C ATOM 235 CD GLU A 17 3.752 -1.635 -12.450 1.00 1.21 C ATOM 236 OE1 GLU A 17 3.159 -0.656 -11.979 1.00 2.00 O ATOM 237 OE2 GLU A 17 3.325 -2.248 -13.455 1.00 1.48 O ATOM 0 H GLU A 17 4.833 -4.018 -8.345 1.00 0.23 H new ATOM 0 HA GLU A 17 6.674 -3.966 -10.551 1.00 0.29 H new ATOM 0 HB2 GLU A 17 4.211 -3.764 -10.790 1.00 0.38 H new ATOM 0 HB3 GLU A 17 4.238 -2.283 -9.854 1.00 0.38 H new ATOM 0 HG2 GLU A 17 5.658 -1.220 -11.600 1.00 0.63 H new ATOM 0 HG3 GLU A 17 5.593 -2.697 -12.540 1.00 0.63 H new ATOM 244 N ILE A 18 6.544 -1.395 -8.472 1.00 0.23 N ATOM 245 CA ILE A 18 7.227 -0.152 -8.102 1.00 0.25 C ATOM 246 C ILE A 18 8.397 -0.388 -7.127 1.00 0.25 C ATOM 247 O ILE A 18 9.524 0.023 -7.393 1.00 0.28 O ATOM 248 CB ILE A 18 6.212 0.833 -7.469 1.00 0.25 C ATOM 249 CG1 ILE A 18 5.101 1.126 -8.469 1.00 0.27 C ATOM 250 CG2 ILE A 18 6.911 2.125 -7.089 1.00 0.28 C ATOM 251 CD1 ILE A 18 3.920 1.852 -7.905 1.00 0.28 C ATOM 0 H ILE A 18 5.733 -1.621 -7.896 1.00 0.23 H new ATOM 0 HA ILE A 18 7.646 0.271 -9.015 1.00 0.25 H new ATOM 0 HB ILE A 18 5.786 0.383 -6.572 1.00 0.25 H new ATOM 0 HG12 ILE A 18 5.515 1.716 -9.287 1.00 0.27 H new ATOM 0 HG13 ILE A 18 4.759 0.183 -8.897 1.00 0.27 H new ATOM 0 HG21 ILE A 18 6.190 2.812 -6.645 1.00 0.28 H new ATOM 0 HG22 ILE A 18 7.701 1.913 -6.369 1.00 0.28 H new ATOM 0 HG23 ILE A 18 7.344 2.580 -7.980 1.00 0.28 H new ATOM 0 HD11 ILE A 18 3.183 2.015 -8.692 1.00 0.28 H new ATOM 0 HD12 ILE A 18 3.474 1.257 -7.108 1.00 0.28 H new ATOM 0 HD13 ILE A 18 4.241 2.813 -7.504 1.00 0.28 H new ATOM 263 N ALA A 19 8.131 -1.060 -6.025 1.00 0.23 N ATOM 264 CA ALA A 19 9.152 -1.305 -5.005 1.00 0.26 C ATOM 265 C ALA A 19 10.086 -2.415 -5.456 1.00 0.26 C ATOM 266 O ALA A 19 11.269 -2.426 -5.125 1.00 0.34 O ATOM 267 CB ALA A 19 8.484 -1.726 -3.719 1.00 0.28 C ATOM 0 H ALA A 19 7.215 -1.451 -5.805 1.00 0.23 H new ATOM 0 HA ALA A 19 9.723 -0.389 -4.851 1.00 0.26 H new ATOM 0 HB1 ALA A 19 9.243 -1.909 -2.958 1.00 0.28 H new ATOM 0 HB2 ALA A 19 7.814 -0.935 -3.381 1.00 0.28 H new ATOM 0 HB3 ALA A 19 7.912 -2.638 -3.888 1.00 0.28 H new ATOM 273 N GLY A 20 9.525 -3.349 -6.208 1.00 0.23 N ATOM 274 CA GLY A 20 10.266 -4.488 -6.688 1.00 0.26 C ATOM 275 C GLY A 20 10.320 -5.555 -5.643 1.00 0.29 C ATOM 276 O GLY A 20 11.286 -6.306 -5.550 1.00 0.46 O ATOM 0 H GLY A 20 8.547 -3.333 -6.498 1.00 0.23 H new ATOM 0 HA2 GLY A 20 9.798 -4.879 -7.592 1.00 0.26 H new ATOM 0 HA3 GLY A 20 11.277 -4.184 -6.958 1.00 0.26 H new ATOM 280 N ILE A 21 9.288 -5.616 -4.847 1.00 0.27 N ATOM 281 CA ILE A 21 9.239 -6.535 -3.746 1.00 0.30 C ATOM 282 C ILE A 21 8.256 -7.655 -4.032 1.00 0.28 C ATOM 283 O ILE A 21 7.148 -7.392 -4.501 1.00 0.28 O ATOM 284 CB ILE A 21 8.849 -5.806 -2.423 1.00 0.32 C ATOM 285 CG1 ILE A 21 9.877 -4.715 -2.079 1.00 0.37 C ATOM 286 CG2 ILE A 21 8.684 -6.780 -1.262 1.00 0.36 C ATOM 287 CD1 ILE A 21 11.301 -5.220 -1.951 1.00 0.42 C ATOM 0 H ILE A 21 8.459 -5.030 -4.944 1.00 0.27 H new ATOM 0 HA ILE A 21 10.235 -6.961 -3.622 1.00 0.30 H new ATOM 0 HB ILE A 21 7.881 -5.332 -2.587 1.00 0.32 H new ATOM 0 HG12 ILE A 21 9.845 -3.945 -2.850 1.00 0.37 H new ATOM 0 HG13 ILE A 21 9.586 -4.240 -1.142 1.00 0.37 H new ATOM 0 HG21 ILE A 21 8.413 -6.230 -0.361 1.00 0.36 H new ATOM 0 HG22 ILE A 21 7.899 -7.499 -1.499 1.00 0.36 H new ATOM 0 HG23 ILE A 21 9.622 -7.309 -1.095 1.00 0.36 H new ATOM 0 HD11 ILE A 21 11.962 -4.388 -1.707 1.00 0.42 H new ATOM 0 HD12 ILE A 21 11.352 -5.968 -1.160 1.00 0.42 H new ATOM 0 HD13 ILE A 21 11.614 -5.668 -2.894 1.00 0.42 H new ATOM 299 N PRO A 22 8.710 -8.921 -3.862 1.00 0.31 N ATOM 300 CA PRO A 22 7.899 -10.122 -3.924 1.00 0.34 C ATOM 301 C PRO A 22 6.478 -9.930 -3.449 1.00 0.30 C ATOM 302 O PRO A 22 6.231 -9.460 -2.328 1.00 0.28 O ATOM 303 CB PRO A 22 8.654 -11.082 -2.978 1.00 0.39 C ATOM 304 CG PRO A 22 9.995 -10.453 -2.732 1.00 0.41 C ATOM 305 CD PRO A 22 10.099 -9.293 -3.668 1.00 0.36 C ATOM 0 HA PRO A 22 7.786 -10.475 -4.949 1.00 0.34 H new ATOM 0 HB2 PRO A 22 8.109 -11.217 -2.044 1.00 0.39 H new ATOM 0 HB3 PRO A 22 8.763 -12.068 -3.429 1.00 0.39 H new ATOM 0 HG2 PRO A 22 10.085 -10.125 -1.696 1.00 0.41 H new ATOM 0 HG3 PRO A 22 10.798 -11.169 -2.911 1.00 0.41 H new ATOM 0 HD2 PRO A 22 10.682 -8.477 -3.240 1.00 0.36 H new ATOM 0 HD3 PRO A 22 10.580 -9.570 -4.606 1.00 0.36 H new ATOM 313 N VAL A 23 5.551 -10.335 -4.304 1.00 0.31 N ATOM 314 CA VAL A 23 4.117 -10.281 -4.041 1.00 0.29 C ATOM 315 C VAL A 23 3.797 -11.078 -2.775 1.00 0.29 C ATOM 316 O VAL A 23 2.861 -10.778 -2.047 1.00 0.42 O ATOM 317 CB VAL A 23 3.319 -10.871 -5.263 1.00 0.36 C ATOM 318 CG1 VAL A 23 1.824 -10.958 -4.999 1.00 0.69 C ATOM 319 CG2 VAL A 23 3.572 -10.046 -6.514 1.00 0.41 C ATOM 0 H VAL A 23 5.778 -10.719 -5.221 1.00 0.31 H new ATOM 0 HA VAL A 23 3.820 -9.242 -3.897 1.00 0.29 H new ATOM 0 HB VAL A 23 3.685 -11.887 -5.413 1.00 0.36 H new ATOM 0 HG11 VAL A 23 1.323 -11.372 -5.874 1.00 0.69 H new ATOM 0 HG12 VAL A 23 1.643 -11.603 -4.139 1.00 0.69 H new ATOM 0 HG13 VAL A 23 1.432 -9.962 -4.794 1.00 0.69 H new ATOM 0 HG21 VAL A 23 3.012 -10.469 -7.348 1.00 0.41 H new ATOM 0 HG22 VAL A 23 3.249 -9.019 -6.344 1.00 0.41 H new ATOM 0 HG23 VAL A 23 4.636 -10.058 -6.748 1.00 0.41 H new ATOM 329 N GLU A 24 4.640 -12.038 -2.486 1.00 0.31 N ATOM 330 CA GLU A 24 4.431 -12.904 -1.373 1.00 0.36 C ATOM 331 C GLU A 24 5.183 -12.444 -0.129 1.00 0.35 C ATOM 332 O GLU A 24 4.982 -12.973 0.963 1.00 0.48 O ATOM 333 CB GLU A 24 4.756 -14.341 -1.730 1.00 0.55 C ATOM 334 CG GLU A 24 3.909 -14.853 -2.868 1.00 1.41 C ATOM 335 CD GLU A 24 4.260 -16.240 -3.293 1.00 1.82 C ATOM 336 OE1 GLU A 24 5.155 -16.399 -4.140 1.00 2.01 O ATOM 337 OE2 GLU A 24 3.674 -17.206 -2.764 1.00 2.34 O ATOM 0 H GLU A 24 5.487 -12.234 -3.020 1.00 0.31 H new ATOM 0 HA GLU A 24 3.371 -12.856 -1.124 1.00 0.36 H new ATOM 0 HB2 GLU A 24 5.809 -14.417 -2.001 1.00 0.55 H new ATOM 0 HB3 GLU A 24 4.606 -14.973 -0.855 1.00 0.55 H new ATOM 0 HG2 GLU A 24 2.861 -14.827 -2.571 1.00 1.41 H new ATOM 0 HG3 GLU A 24 4.016 -14.182 -3.720 1.00 1.41 H new ATOM 344 N ASP A 25 6.040 -11.455 -0.292 1.00 0.30 N ATOM 345 CA ASP A 25 6.762 -10.899 0.846 1.00 0.32 C ATOM 346 C ASP A 25 5.867 -9.864 1.471 1.00 0.29 C ATOM 347 O ASP A 25 5.919 -9.598 2.665 1.00 0.32 O ATOM 348 CB ASP A 25 8.086 -10.275 0.408 1.00 0.38 C ATOM 349 CG ASP A 25 8.978 -9.871 1.567 1.00 0.46 C ATOM 350 OD1 ASP A 25 9.451 -10.732 2.319 1.00 0.69 O ATOM 351 OD2 ASP A 25 9.183 -8.660 1.775 1.00 0.53 O ATOM 0 H ASP A 25 6.255 -11.021 -1.189 1.00 0.30 H new ATOM 0 HA ASP A 25 7.007 -11.684 1.561 1.00 0.32 H new ATOM 0 HB2 ASP A 25 8.622 -10.985 -0.222 1.00 0.38 H new ATOM 0 HB3 ASP A 25 7.880 -9.397 -0.204 1.00 0.38 H new ATOM 356 N VAL A 26 5.005 -9.319 0.628 1.00 0.27 N ATOM 357 CA VAL A 26 3.977 -8.379 1.011 1.00 0.27 C ATOM 358 C VAL A 26 2.857 -9.120 1.761 1.00 0.29 C ATOM 359 O VAL A 26 1.912 -9.654 1.177 1.00 0.37 O ATOM 360 CB VAL A 26 3.428 -7.634 -0.238 1.00 0.29 C ATOM 361 CG1 VAL A 26 2.238 -6.770 0.115 1.00 0.40 C ATOM 362 CG2 VAL A 26 4.513 -6.763 -0.836 1.00 0.38 C ATOM 0 H VAL A 26 5.006 -9.528 -0.370 1.00 0.27 H new ATOM 0 HA VAL A 26 4.402 -7.629 1.678 1.00 0.27 H new ATOM 0 HB VAL A 26 3.110 -8.385 -0.961 1.00 0.29 H new ATOM 0 HG11 VAL A 26 1.878 -6.263 -0.780 1.00 0.40 H new ATOM 0 HG12 VAL A 26 1.443 -7.395 0.523 1.00 0.40 H new ATOM 0 HG13 VAL A 26 2.534 -6.029 0.858 1.00 0.40 H new ATOM 0 HG21 VAL A 26 4.122 -6.244 -1.711 1.00 0.38 H new ATOM 0 HG22 VAL A 26 4.841 -6.032 -0.097 1.00 0.38 H new ATOM 0 HG23 VAL A 26 5.358 -7.385 -1.131 1.00 0.38 H new ATOM 372 N LYS A 27 3.086 -9.273 3.030 1.00 0.33 N ATOM 373 CA LYS A 27 2.161 -9.898 3.954 1.00 0.38 C ATOM 374 C LYS A 27 1.351 -8.789 4.600 1.00 0.43 C ATOM 375 O LYS A 27 1.075 -7.811 3.944 1.00 0.98 O ATOM 376 CB LYS A 27 2.991 -10.703 4.952 1.00 0.57 C ATOM 377 CG LYS A 27 3.892 -11.704 4.236 1.00 0.47 C ATOM 378 CD LYS A 27 4.890 -12.373 5.148 1.00 0.96 C ATOM 379 CE LYS A 27 5.880 -13.174 4.317 1.00 1.16 C ATOM 380 NZ LYS A 27 6.952 -13.779 5.138 1.00 1.67 N ATOM 0 H LYS A 27 3.948 -8.959 3.475 1.00 0.33 H new ATOM 0 HA LYS A 27 1.461 -10.584 3.477 1.00 0.38 H new ATOM 0 HB2 LYS A 27 3.599 -10.027 5.553 1.00 0.57 H new ATOM 0 HB3 LYS A 27 2.329 -11.231 5.638 1.00 0.57 H new ATOM 0 HG2 LYS A 27 3.272 -12.468 3.766 1.00 0.47 H new ATOM 0 HG3 LYS A 27 4.428 -11.192 3.437 1.00 0.47 H new ATOM 0 HD2 LYS A 27 5.417 -11.624 5.739 1.00 0.96 H new ATOM 0 HD3 LYS A 27 4.375 -13.028 5.850 1.00 0.96 H new ATOM 0 HE2 LYS A 27 5.348 -13.961 3.783 1.00 1.16 H new ATOM 0 HE3 LYS A 27 6.326 -12.524 3.564 1.00 1.16 H new ATOM 0 HZ1 LYS A 27 7.599 -14.314 4.524 1.00 1.67 H new ATOM 0 HZ2 LYS A 27 7.480 -13.028 5.628 1.00 1.67 H new ATOM 0 HZ3 LYS A 27 6.531 -14.421 5.840 1.00 1.67 H new ATOM 394 N LEU A 28 0.964 -8.914 5.844 1.00 0.37 N ATOM 395 CA LEU A 28 0.121 -7.883 6.443 1.00 0.37 C ATOM 396 C LEU A 28 0.858 -7.122 7.567 1.00 0.41 C ATOM 397 O LEU A 28 0.523 -5.981 7.899 1.00 0.55 O ATOM 398 CB LEU A 28 -1.211 -8.508 6.886 1.00 0.51 C ATOM 399 CG LEU A 28 -2.372 -7.549 7.127 1.00 0.47 C ATOM 400 CD1 LEU A 28 -3.673 -8.283 6.946 1.00 1.08 C ATOM 401 CD2 LEU A 28 -2.335 -6.946 8.524 1.00 0.99 C ATOM 0 H LEU A 28 1.205 -9.693 6.457 1.00 0.37 H new ATOM 0 HA LEU A 28 -0.110 -7.121 5.699 1.00 0.37 H new ATOM 0 HB2 LEU A 28 -1.517 -9.229 6.128 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -1.035 -9.067 7.805 1.00 0.51 H new ATOM 0 HG LEU A 28 -2.283 -6.737 6.406 1.00 0.47 H new ATOM 0 HD11 LEU A 28 -4.504 -7.599 7.118 1.00 1.08 H new ATOM 0 HD12 LEU A 28 -3.731 -8.676 5.931 1.00 1.08 H new ATOM 0 HD13 LEU A 28 -3.728 -9.107 7.658 1.00 1.08 H new ATOM 0 HD21 LEU A 28 -3.180 -6.270 8.651 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -2.393 -7.743 9.266 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -1.405 -6.393 8.657 1.00 0.99 H new ATOM 413 N ASP A 29 1.908 -7.712 8.063 1.00 0.41 N ATOM 414 CA ASP A 29 2.748 -7.113 9.130 1.00 0.51 C ATOM 415 C ASP A 29 3.811 -6.224 8.500 1.00 0.45 C ATOM 416 O ASP A 29 4.502 -5.435 9.156 1.00 0.63 O ATOM 417 CB ASP A 29 3.408 -8.248 9.939 1.00 0.66 C ATOM 418 CG ASP A 29 4.451 -7.800 10.949 1.00 1.43 C ATOM 419 OD1 ASP A 29 4.084 -7.397 12.083 1.00 1.81 O ATOM 420 OD2 ASP A 29 5.665 -7.871 10.640 1.00 2.11 O ATOM 0 H ASP A 29 2.230 -8.629 7.755 1.00 0.41 H new ATOM 0 HA ASP A 29 2.135 -6.505 9.795 1.00 0.51 H new ATOM 0 HB2 ASP A 29 2.628 -8.798 10.466 1.00 0.66 H new ATOM 0 HB3 ASP A 29 3.875 -8.945 9.243 1.00 0.66 H new ATOM 425 N LYS A 30 3.845 -6.299 7.208 1.00 0.31 N ATOM 426 CA LYS A 30 4.857 -5.684 6.402 1.00 0.30 C ATOM 427 C LYS A 30 4.699 -4.191 6.232 1.00 0.28 C ATOM 428 O LYS A 30 3.879 -3.715 5.450 1.00 0.35 O ATOM 429 CB LYS A 30 4.904 -6.367 5.058 1.00 0.33 C ATOM 430 CG LYS A 30 5.584 -7.711 5.084 1.00 0.37 C ATOM 431 CD LYS A 30 7.085 -7.529 5.135 1.00 0.38 C ATOM 432 CE LYS A 30 7.824 -8.846 5.066 1.00 0.48 C ATOM 433 NZ LYS A 30 7.919 -9.496 6.376 1.00 1.02 N ATOM 0 H LYS A 30 3.147 -6.806 6.664 1.00 0.31 H new ATOM 0 HA LYS A 30 5.799 -5.812 6.935 1.00 0.30 H new ATOM 0 HB2 LYS A 30 3.886 -6.492 4.688 1.00 0.33 H new ATOM 0 HB3 LYS A 30 5.423 -5.721 4.350 1.00 0.33 H new ATOM 0 HG2 LYS A 30 5.249 -8.281 5.950 1.00 0.37 H new ATOM 0 HG3 LYS A 30 5.309 -8.285 4.199 1.00 0.37 H new ATOM 0 HD2 LYS A 30 7.400 -6.894 4.307 1.00 0.38 H new ATOM 0 HD3 LYS A 30 7.355 -7.011 6.055 1.00 0.38 H new ATOM 0 HE2 LYS A 30 7.314 -9.511 4.368 1.00 0.48 H new ATOM 0 HE3 LYS A 30 8.826 -8.678 4.672 1.00 0.48 H new ATOM 0 HZ1 LYS A 30 8.586 -10.292 6.321 1.00 1.02 H new ATOM 0 HZ2 LYS A 30 8.257 -8.810 7.080 1.00 1.02 H new ATOM 0 HZ3 LYS A 30 6.982 -9.848 6.658 1.00 1.02 H new ATOM 447 N SER A 31 5.440 -3.459 6.981 1.00 0.26 N ATOM 448 CA SER A 31 5.519 -2.076 6.783 1.00 0.28 C ATOM 449 C SER A 31 6.356 -1.857 5.523 1.00 0.43 C ATOM 450 O SER A 31 7.527 -2.239 5.502 1.00 1.05 O ATOM 451 CB SER A 31 6.209 -1.480 7.979 1.00 0.28 C ATOM 452 OG SER A 31 5.645 -1.985 9.180 1.00 1.16 O ATOM 0 H SER A 31 6.008 -3.813 7.750 1.00 0.26 H new ATOM 0 HA SER A 31 4.539 -1.613 6.667 1.00 0.28 H new ATOM 0 HB2 SER A 31 7.274 -1.711 7.945 1.00 0.28 H new ATOM 0 HB3 SER A 31 6.118 -0.394 7.956 1.00 0.28 H new ATOM 0 HG SER A 31 6.105 -1.589 9.949 1.00 1.16 H new ATOM 458 N PHE A 32 5.709 -1.398 4.458 1.00 0.26 N ATOM 459 CA PHE A 32 6.347 -1.062 3.165 1.00 0.25 C ATOM 460 C PHE A 32 7.789 -0.551 3.297 1.00 0.26 C ATOM 461 O PHE A 32 8.752 -1.314 3.125 1.00 0.32 O ATOM 462 CB PHE A 32 5.534 -0.015 2.429 1.00 0.32 C ATOM 463 CG PHE A 32 4.179 -0.445 1.984 1.00 0.26 C ATOM 464 CD1 PHE A 32 4.019 -1.191 0.835 1.00 0.33 C ATOM 465 CD2 PHE A 32 3.071 -0.128 2.724 1.00 0.26 C ATOM 466 CE1 PHE A 32 2.771 -1.613 0.435 1.00 0.36 C ATOM 467 CE2 PHE A 32 1.816 -0.544 2.322 1.00 0.28 C ATOM 468 CZ PHE A 32 1.654 -1.201 1.136 1.00 0.32 C ATOM 0 H PHE A 32 4.701 -1.241 4.457 1.00 0.26 H new ATOM 0 HA PHE A 32 6.380 -1.998 2.608 1.00 0.25 H new ATOM 0 HB2 PHE A 32 5.425 0.855 3.077 1.00 0.32 H new ATOM 0 HB3 PHE A 32 6.098 0.308 1.554 1.00 0.32 H new ATOM 0 HD1 PHE A 32 4.884 -1.447 0.241 1.00 0.33 H new ATOM 0 HD2 PHE A 32 3.179 0.452 3.629 1.00 0.26 H new ATOM 0 HE1 PHE A 32 2.666 -2.262 -0.422 1.00 0.36 H new ATOM 0 HE2 PHE A 32 0.959 -0.348 2.949 1.00 0.28 H new ATOM 0 HZ PHE A 32 0.664 -1.396 0.750 1.00 0.32 H new ATOM 478 N THR A 33 7.948 0.696 3.616 1.00 0.27 N ATOM 479 CA THR A 33 9.250 1.293 3.766 1.00 0.31 C ATOM 480 C THR A 33 9.932 0.996 5.110 1.00 0.33 C ATOM 481 O THR A 33 10.504 1.890 5.741 1.00 0.47 O ATOM 482 CB THR A 33 9.130 2.771 3.527 1.00 0.37 C ATOM 483 OG1 THR A 33 7.740 3.135 3.756 1.00 0.47 O ATOM 484 CG2 THR A 33 9.542 3.069 2.109 1.00 0.39 C ATOM 0 H THR A 33 7.174 1.339 3.782 1.00 0.27 H new ATOM 0 HA THR A 33 9.905 0.837 3.024 1.00 0.31 H new ATOM 0 HB THR A 33 9.773 3.344 4.195 1.00 0.37 H new ATOM 0 HG1 THR A 33 7.632 4.102 3.641 1.00 0.47 H new ATOM 0 HG21 THR A 33 9.459 4.140 1.923 1.00 0.39 H new ATOM 0 HG22 THR A 33 10.574 2.753 1.956 1.00 0.39 H new ATOM 0 HG23 THR A 33 8.892 2.530 1.420 1.00 0.39 H new ATOM 492 N ASP A 34 9.935 -0.271 5.486 1.00 0.34 N ATOM 493 CA ASP A 34 10.564 -0.715 6.717 1.00 0.39 C ATOM 494 C ASP A 34 10.886 -2.199 6.659 1.00 0.42 C ATOM 495 O ASP A 34 12.042 -2.598 6.701 1.00 0.57 O ATOM 496 CB ASP A 34 9.659 -0.432 7.916 1.00 0.43 C ATOM 497 CG ASP A 34 10.218 -0.976 9.220 1.00 0.59 C ATOM 498 OD1 ASP A 34 11.121 -0.337 9.793 1.00 0.72 O ATOM 499 OD2 ASP A 34 9.754 -2.047 9.698 1.00 0.73 O ATOM 0 H ASP A 34 9.502 -1.020 4.947 1.00 0.34 H new ATOM 0 HA ASP A 34 11.495 -0.159 6.833 1.00 0.39 H new ATOM 0 HB2 ASP A 34 9.514 0.644 8.010 1.00 0.43 H new ATOM 0 HB3 ASP A 34 8.678 -0.871 7.736 1.00 0.43 H new ATOM 504 N ASP A 35 9.861 -3.008 6.520 1.00 0.36 N ATOM 505 CA ASP A 35 10.019 -4.453 6.553 1.00 0.43 C ATOM 506 C ASP A 35 10.159 -4.995 5.138 1.00 0.44 C ATOM 507 O ASP A 35 10.877 -5.960 4.897 1.00 0.58 O ATOM 508 CB ASP A 35 8.811 -5.102 7.233 1.00 0.48 C ATOM 509 CG ASP A 35 9.170 -6.371 7.976 1.00 0.95 C ATOM 510 OD1 ASP A 35 9.332 -7.431 7.365 1.00 1.34 O ATOM 511 OD2 ASP A 35 9.301 -6.319 9.208 1.00 1.46 O ATOM 0 H ASP A 35 8.901 -2.692 6.382 1.00 0.36 H new ATOM 0 HA ASP A 35 10.919 -4.691 7.120 1.00 0.43 H new ATOM 0 HB2 ASP A 35 8.366 -4.391 7.930 1.00 0.48 H new ATOM 0 HB3 ASP A 35 8.054 -5.328 6.482 1.00 0.48 H new ATOM 516 N LEU A 36 9.465 -4.364 4.199 1.00 0.36 N ATOM 517 CA LEU A 36 9.541 -4.757 2.786 1.00 0.39 C ATOM 518 C LEU A 36 10.793 -4.191 2.147 1.00 0.46 C ATOM 519 O LEU A 36 11.491 -4.890 1.392 1.00 0.58 O ATOM 520 CB LEU A 36 8.309 -4.259 2.002 1.00 0.35 C ATOM 521 CG LEU A 36 6.975 -4.919 2.325 1.00 0.33 C ATOM 522 CD1 LEU A 36 5.846 -4.213 1.598 1.00 0.35 C ATOM 523 CD2 LEU A 36 7.009 -6.362 1.900 1.00 0.34 C ATOM 0 H LEU A 36 8.842 -3.578 4.384 1.00 0.36 H new ATOM 0 HA LEU A 36 9.568 -5.846 2.750 1.00 0.39 H new ATOM 0 HB2 LEU A 36 8.208 -3.187 2.174 1.00 0.35 H new ATOM 0 HB3 LEU A 36 8.506 -4.394 0.939 1.00 0.35 H new ATOM 0 HG LEU A 36 6.805 -4.852 3.400 1.00 0.33 H new ATOM 0 HD11 LEU A 36 4.899 -4.697 1.839 1.00 0.35 H new ATOM 0 HD12 LEU A 36 5.810 -3.169 1.909 1.00 0.35 H new ATOM 0 HD13 LEU A 36 6.017 -4.266 0.523 1.00 0.35 H new ATOM 0 HD21 LEU A 36 6.053 -6.832 2.132 1.00 0.34 H new ATOM 0 HD22 LEU A 36 7.191 -6.421 0.827 1.00 0.34 H new ATOM 0 HD23 LEU A 36 7.807 -6.879 2.433 1.00 0.34 H new ATOM 535 N ASP A 37 11.066 -2.925 2.478 1.00 0.41 N ATOM 536 CA ASP A 37 12.170 -2.141 1.918 1.00 0.52 C ATOM 537 C ASP A 37 11.850 -1.721 0.509 1.00 0.63 C ATOM 538 O ASP A 37 12.144 -2.405 -0.466 1.00 0.85 O ATOM 539 CB ASP A 37 13.566 -2.805 2.043 1.00 0.75 C ATOM 540 CG ASP A 37 14.648 -2.081 1.244 1.00 0.91 C ATOM 541 OD1 ASP A 37 14.993 -0.911 1.592 1.00 1.02 O ATOM 542 OD2 ASP A 37 15.192 -2.660 0.277 1.00 1.14 O ATOM 0 H ASP A 37 10.512 -2.405 3.159 1.00 0.41 H new ATOM 0 HA ASP A 37 12.256 -1.248 2.537 1.00 0.52 H new ATOM 0 HB2 ASP A 37 13.856 -2.833 3.093 1.00 0.75 H new ATOM 0 HB3 ASP A 37 13.502 -3.839 1.703 1.00 0.75 H new ATOM 547 N VAL A 38 11.154 -0.627 0.425 1.00 0.56 N ATOM 548 CA VAL A 38 10.747 -0.077 -0.830 1.00 0.80 C ATOM 549 C VAL A 38 11.786 0.964 -1.266 1.00 0.70 C ATOM 550 O VAL A 38 12.818 0.610 -1.848 1.00 0.96 O ATOM 551 CB VAL A 38 9.301 0.542 -0.710 1.00 1.06 C ATOM 552 CG1 VAL A 38 8.830 1.199 -2.010 1.00 0.89 C ATOM 553 CG2 VAL A 38 8.307 -0.535 -0.288 1.00 1.79 C ATOM 0 H VAL A 38 10.850 -0.087 1.235 1.00 0.56 H new ATOM 0 HA VAL A 38 10.695 -0.856 -1.591 1.00 0.80 H new ATOM 0 HB VAL A 38 9.351 1.324 0.048 1.00 1.06 H new ATOM 0 HG11 VAL A 38 7.829 1.608 -1.869 1.00 0.89 H new ATOM 0 HG12 VAL A 38 9.515 2.002 -2.281 1.00 0.89 H new ATOM 0 HG13 VAL A 38 8.809 0.455 -2.807 1.00 0.89 H new ATOM 0 HG21 VAL A 38 7.311 -0.099 -0.207 1.00 1.79 H new ATOM 0 HG22 VAL A 38 8.296 -1.331 -1.032 1.00 1.79 H new ATOM 0 HG23 VAL A 38 8.603 -0.945 0.678 1.00 1.79 H new ATOM 563 N ASP A 39 11.525 2.207 -0.923 1.00 0.50 N ATOM 564 CA ASP A 39 12.336 3.366 -1.237 1.00 0.50 C ATOM 565 C ASP A 39 11.479 4.516 -0.819 1.00 0.53 C ATOM 566 O ASP A 39 10.309 4.309 -0.509 1.00 0.78 O ATOM 567 CB ASP A 39 12.583 3.501 -2.736 1.00 0.56 C ATOM 568 CG ASP A 39 13.665 4.485 -3.092 1.00 0.66 C ATOM 569 OD1 ASP A 39 14.853 4.075 -3.152 1.00 0.79 O ATOM 570 OD2 ASP A 39 13.361 5.664 -3.314 1.00 0.69 O ATOM 0 H ASP A 39 10.693 2.451 -0.386 1.00 0.50 H new ATOM 0 HA ASP A 39 13.309 3.307 -0.750 1.00 0.50 H new ATOM 0 HB2 ASP A 39 12.848 2.524 -3.140 1.00 0.56 H new ATOM 0 HB3 ASP A 39 11.655 3.805 -3.221 1.00 0.56 H new ATOM 575 N SER A 40 11.968 5.680 -0.907 1.00 0.59 N ATOM 576 CA SER A 40 11.242 6.815 -0.435 1.00 0.68 C ATOM 577 C SER A 40 10.434 7.403 -1.582 1.00 0.64 C ATOM 578 O SER A 40 9.274 7.773 -1.422 1.00 0.71 O ATOM 579 CB SER A 40 12.198 7.839 0.160 1.00 0.90 C ATOM 580 OG SER A 40 11.461 8.920 0.775 1.00 1.23 O ATOM 0 H SER A 40 12.883 5.892 -1.306 1.00 0.59 H new ATOM 0 HA SER A 40 10.553 6.514 0.354 1.00 0.68 H new ATOM 0 HB2 SER A 40 12.839 7.360 0.900 1.00 0.90 H new ATOM 0 HB3 SER A 40 12.850 8.233 -0.619 1.00 0.90 H new ATOM 585 N LEU A 41 11.011 7.379 -2.753 1.00 0.60 N ATOM 586 CA LEU A 41 10.373 7.968 -3.914 1.00 0.64 C ATOM 587 C LEU A 41 9.390 6.996 -4.493 1.00 0.54 C ATOM 588 O LEU A 41 8.306 7.376 -4.940 1.00 0.60 O ATOM 589 CB LEU A 41 11.406 8.377 -4.967 1.00 0.75 C ATOM 590 CG LEU A 41 12.398 9.463 -4.552 1.00 0.89 C ATOM 591 CD1 LEU A 41 13.364 9.749 -5.683 1.00 1.02 C ATOM 592 CD2 LEU A 41 11.667 10.736 -4.142 1.00 1.02 C ATOM 0 H LEU A 41 11.923 6.959 -2.935 1.00 0.60 H new ATOM 0 HA LEU A 41 9.847 8.870 -3.601 1.00 0.64 H new ATOM 0 HB2 LEU A 41 11.970 7.490 -5.256 1.00 0.75 H new ATOM 0 HB3 LEU A 41 10.874 8.720 -5.854 1.00 0.75 H new ATOM 0 HG LEU A 41 12.962 9.103 -3.691 1.00 0.89 H new ATOM 0 HD11 LEU A 41 14.066 10.524 -5.375 1.00 1.02 H new ATOM 0 HD12 LEU A 41 13.913 8.841 -5.931 1.00 1.02 H new ATOM 0 HD13 LEU A 41 12.810 10.088 -6.558 1.00 1.02 H new ATOM 0 HD21 LEU A 41 12.393 11.495 -3.851 1.00 1.02 H new ATOM 0 HD22 LEU A 41 11.076 11.103 -4.981 1.00 1.02 H new ATOM 0 HD23 LEU A 41 11.008 10.522 -3.300 1.00 1.02 H new ATOM 604 N SER A 42 9.744 5.729 -4.408 1.00 0.43 N ATOM 605 CA SER A 42 8.931 4.664 -4.924 1.00 0.38 C ATOM 606 C SER A 42 7.691 4.506 -4.062 1.00 0.30 C ATOM 607 O SER A 42 6.665 4.024 -4.513 1.00 0.33 O ATOM 608 CB SER A 42 9.738 3.381 -4.922 1.00 0.39 C ATOM 609 OG SER A 42 10.988 3.577 -5.566 1.00 1.02 O ATOM 0 H SER A 42 10.612 5.415 -3.974 1.00 0.43 H new ATOM 0 HA SER A 42 8.621 4.893 -5.944 1.00 0.38 H new ATOM 0 HB2 SER A 42 9.899 3.048 -3.897 1.00 0.39 H new ATOM 0 HB3 SER A 42 9.181 2.593 -5.429 1.00 0.39 H new ATOM 0 HG SER A 42 11.497 2.740 -5.554 1.00 1.02 H new ATOM 615 N MET A 43 7.795 4.957 -2.824 1.00 0.26 N ATOM 616 CA MET A 43 6.704 4.891 -1.890 1.00 0.26 C ATOM 617 C MET A 43 5.523 5.686 -2.384 1.00 0.25 C ATOM 618 O MET A 43 4.404 5.192 -2.447 1.00 0.26 O ATOM 619 CB MET A 43 7.136 5.424 -0.541 1.00 0.35 C ATOM 620 CG MET A 43 6.022 5.397 0.480 1.00 0.48 C ATOM 621 SD MET A 43 5.164 3.813 0.477 1.00 0.55 S ATOM 622 CE MET A 43 6.543 2.716 0.637 1.00 0.52 C ATOM 0 H MET A 43 8.643 5.379 -2.445 1.00 0.26 H new ATOM 0 HA MET A 43 6.410 3.846 -1.793 1.00 0.26 H new ATOM 0 HB2 MET A 43 7.975 4.833 -0.173 1.00 0.35 H new ATOM 0 HB3 MET A 43 7.493 6.447 -0.656 1.00 0.35 H new ATOM 0 HG2 MET A 43 6.431 5.589 1.472 1.00 0.48 H new ATOM 0 HG3 MET A 43 5.313 6.197 0.268 1.00 0.48 H new ATOM 0 HE1 MET A 43 6.392 1.846 -0.002 1.00 0.52 H new ATOM 0 HE2 MET A 43 7.455 3.232 0.337 1.00 0.52 H new ATOM 0 HE3 MET A 43 6.633 2.393 1.674 1.00 0.52 H new ATOM 632 N VAL A 44 5.794 6.895 -2.799 1.00 0.29 N ATOM 633 CA VAL A 44 4.772 7.783 -3.255 1.00 0.33 C ATOM 634 C VAL A 44 4.165 7.283 -4.568 1.00 0.26 C ATOM 635 O VAL A 44 2.995 7.523 -4.846 1.00 0.28 O ATOM 636 CB VAL A 44 5.302 9.230 -3.384 1.00 0.47 C ATOM 637 CG1 VAL A 44 4.210 10.175 -3.855 1.00 0.55 C ATOM 638 CG2 VAL A 44 5.888 9.698 -2.049 1.00 0.56 C ATOM 0 H VAL A 44 6.735 7.288 -2.828 1.00 0.29 H new ATOM 0 HA VAL A 44 3.978 7.798 -2.508 1.00 0.33 H new ATOM 0 HB VAL A 44 6.092 9.239 -4.135 1.00 0.47 H new ATOM 0 HG11 VAL A 44 4.613 11.185 -3.936 1.00 0.55 H new ATOM 0 HG12 VAL A 44 3.844 9.851 -4.829 1.00 0.55 H new ATOM 0 HG13 VAL A 44 3.389 10.168 -3.138 1.00 0.55 H new ATOM 0 HG21 VAL A 44 6.258 10.718 -2.152 1.00 0.56 H new ATOM 0 HG22 VAL A 44 5.114 9.668 -1.282 1.00 0.56 H new ATOM 0 HG23 VAL A 44 6.709 9.041 -1.762 1.00 0.56 H new ATOM 648 N GLU A 45 4.932 6.494 -5.319 1.00 0.24 N ATOM 649 CA GLU A 45 4.444 5.955 -6.551 1.00 0.22 C ATOM 650 C GLU A 45 3.439 4.861 -6.236 1.00 0.19 C ATOM 651 O GLU A 45 2.432 4.728 -6.917 1.00 0.21 O ATOM 652 CB GLU A 45 5.594 5.437 -7.404 1.00 0.29 C ATOM 653 CG GLU A 45 6.661 6.487 -7.668 1.00 0.47 C ATOM 654 CD GLU A 45 7.766 5.995 -8.557 1.00 1.18 C ATOM 655 OE1 GLU A 45 8.751 5.430 -8.056 1.00 2.08 O ATOM 656 OE2 GLU A 45 7.664 6.176 -9.791 1.00 1.25 O ATOM 0 H GLU A 45 5.887 6.225 -5.083 1.00 0.24 H new ATOM 0 HA GLU A 45 3.949 6.734 -7.130 1.00 0.22 H new ATOM 0 HB2 GLU A 45 6.050 4.581 -6.907 1.00 0.29 H new ATOM 0 HB3 GLU A 45 5.200 5.080 -8.356 1.00 0.29 H new ATOM 0 HG2 GLU A 45 6.197 7.361 -8.126 1.00 0.47 H new ATOM 0 HG3 GLU A 45 7.085 6.812 -6.718 1.00 0.47 H new ATOM 663 N VAL A 46 3.716 4.104 -5.165 1.00 0.20 N ATOM 664 CA VAL A 46 2.792 3.088 -4.661 1.00 0.22 C ATOM 665 C VAL A 46 1.495 3.776 -4.247 1.00 0.25 C ATOM 666 O VAL A 46 0.423 3.328 -4.612 1.00 0.31 O ATOM 667 CB VAL A 46 3.390 2.315 -3.439 1.00 0.27 C ATOM 668 CG1 VAL A 46 2.393 1.299 -2.886 1.00 0.52 C ATOM 669 CG2 VAL A 46 4.681 1.609 -3.827 1.00 0.49 C ATOM 0 H VAL A 46 4.581 4.180 -4.630 1.00 0.20 H new ATOM 0 HA VAL A 46 2.609 2.360 -5.452 1.00 0.22 H new ATOM 0 HB VAL A 46 3.605 3.048 -2.662 1.00 0.27 H new ATOM 0 HG11 VAL A 46 2.837 0.778 -2.038 1.00 0.52 H new ATOM 0 HG12 VAL A 46 1.489 1.815 -2.562 1.00 0.52 H new ATOM 0 HG13 VAL A 46 2.140 0.578 -3.663 1.00 0.52 H new ATOM 0 HG21 VAL A 46 5.079 1.078 -2.962 1.00 0.49 H new ATOM 0 HG22 VAL A 46 4.480 0.898 -4.629 1.00 0.49 H new ATOM 0 HG23 VAL A 46 5.409 2.344 -4.168 1.00 0.49 H new ATOM 679 N VAL A 47 1.630 4.873 -3.494 1.00 0.25 N ATOM 680 CA VAL A 47 0.489 5.691 -3.043 1.00 0.28 C ATOM 681 C VAL A 47 -0.383 6.087 -4.252 1.00 0.27 C ATOM 682 O VAL A 47 -1.530 5.648 -4.359 1.00 0.30 O ATOM 683 CB VAL A 47 1.019 6.972 -2.334 1.00 0.31 C ATOM 684 CG1 VAL A 47 -0.110 7.899 -1.918 1.00 0.38 C ATOM 685 CG2 VAL A 47 1.857 6.594 -1.128 1.00 0.32 C ATOM 0 H VAL A 47 2.534 5.223 -3.177 1.00 0.25 H new ATOM 0 HA VAL A 47 -0.116 5.113 -2.344 1.00 0.28 H new ATOM 0 HB VAL A 47 1.639 7.511 -3.051 1.00 0.31 H new ATOM 0 HG11 VAL A 47 0.304 8.780 -1.427 1.00 0.38 H new ATOM 0 HG12 VAL A 47 -0.672 8.206 -2.800 1.00 0.38 H new ATOM 0 HG13 VAL A 47 -0.773 7.378 -1.228 1.00 0.38 H new ATOM 0 HG21 VAL A 47 2.222 7.498 -0.641 1.00 0.32 H new ATOM 0 HG22 VAL A 47 1.248 6.024 -0.426 1.00 0.32 H new ATOM 0 HG23 VAL A 47 2.704 5.988 -1.449 1.00 0.32 H new ATOM 695 N VAL A 48 0.191 6.882 -5.155 1.00 0.25 N ATOM 696 CA VAL A 48 -0.463 7.283 -6.429 1.00 0.28 C ATOM 697 C VAL A 48 -1.127 6.076 -7.158 1.00 0.28 C ATOM 698 O VAL A 48 -2.316 6.129 -7.527 1.00 0.31 O ATOM 699 CB VAL A 48 0.573 7.944 -7.397 1.00 0.35 C ATOM 700 CG1 VAL A 48 -0.070 8.303 -8.733 1.00 0.56 C ATOM 701 CG2 VAL A 48 1.179 9.188 -6.769 1.00 0.58 C ATOM 0 H VAL A 48 1.125 7.274 -5.036 1.00 0.25 H new ATOM 0 HA VAL A 48 -1.241 7.999 -6.164 1.00 0.28 H new ATOM 0 HB VAL A 48 1.363 7.215 -7.577 1.00 0.35 H new ATOM 0 HG11 VAL A 48 0.675 8.760 -9.384 1.00 0.56 H new ATOM 0 HG12 VAL A 48 -0.458 7.400 -9.204 1.00 0.56 H new ATOM 0 HG13 VAL A 48 -0.887 9.005 -8.567 1.00 0.56 H new ATOM 0 HG21 VAL A 48 1.897 9.631 -7.459 1.00 0.58 H new ATOM 0 HG22 VAL A 48 0.390 9.908 -6.554 1.00 0.58 H new ATOM 0 HG23 VAL A 48 1.686 8.918 -5.843 1.00 0.58 H new ATOM 711 N ALA A 49 -0.362 5.010 -7.377 1.00 0.29 N ATOM 712 CA ALA A 49 -0.855 3.833 -8.098 1.00 0.34 C ATOM 713 C ALA A 49 -1.979 3.118 -7.345 1.00 0.36 C ATOM 714 O ALA A 49 -2.895 2.577 -7.960 1.00 0.42 O ATOM 715 CB ALA A 49 0.276 2.867 -8.410 1.00 0.38 C ATOM 0 H ALA A 49 0.606 4.934 -7.065 1.00 0.29 H new ATOM 0 HA ALA A 49 -1.273 4.195 -9.038 1.00 0.34 H new ATOM 0 HB1 ALA A 49 -0.120 2.004 -8.945 1.00 0.38 H new ATOM 0 HB2 ALA A 49 1.021 3.367 -9.029 1.00 0.38 H new ATOM 0 HB3 ALA A 49 0.739 2.536 -7.480 1.00 0.38 H new ATOM 721 N ALA A 50 -1.922 3.131 -6.025 1.00 0.34 N ATOM 722 CA ALA A 50 -2.943 2.499 -5.204 1.00 0.37 C ATOM 723 C ALA A 50 -4.280 3.189 -5.398 1.00 0.36 C ATOM 724 O ALA A 50 -5.319 2.541 -5.468 1.00 0.38 O ATOM 725 CB ALA A 50 -2.550 2.507 -3.736 1.00 0.38 C ATOM 0 H ALA A 50 -1.173 3.576 -5.494 1.00 0.34 H new ATOM 0 HA ALA A 50 -3.035 1.460 -5.522 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.332 2.028 -3.147 1.00 0.38 H new ATOM 0 HB2 ALA A 50 -1.614 1.963 -3.607 1.00 0.38 H new ATOM 0 HB3 ALA A 50 -2.421 3.536 -3.399 1.00 0.38 H new ATOM 731 N GLU A 51 -4.235 4.493 -5.558 1.00 0.36 N ATOM 732 CA GLU A 51 -5.422 5.302 -5.761 1.00 0.39 C ATOM 733 C GLU A 51 -6.128 4.889 -7.042 1.00 0.42 C ATOM 734 O GLU A 51 -7.354 4.955 -7.161 1.00 0.53 O ATOM 735 CB GLU A 51 -5.035 6.761 -5.861 1.00 0.37 C ATOM 736 CG GLU A 51 -4.211 7.259 -4.703 1.00 0.47 C ATOM 737 CD GLU A 51 -3.959 8.729 -4.793 1.00 0.94 C ATOM 738 OE1 GLU A 51 -4.780 9.537 -4.328 1.00 1.11 O ATOM 739 OE2 GLU A 51 -2.902 9.105 -5.312 1.00 1.36 O ATOM 0 H GLU A 51 -3.367 5.029 -5.551 1.00 0.36 H new ATOM 0 HA GLU A 51 -6.093 5.153 -4.915 1.00 0.39 H new ATOM 0 HB2 GLU A 51 -4.476 6.915 -6.784 1.00 0.37 H new ATOM 0 HB3 GLU A 51 -5.941 7.362 -5.933 1.00 0.37 H new ATOM 0 HG2 GLU A 51 -4.725 7.035 -3.768 1.00 0.47 H new ATOM 0 HG3 GLU A 51 -3.259 6.728 -4.679 1.00 0.47 H new ATOM 746 N GLU A 52 -5.340 4.453 -7.982 1.00 0.40 N ATOM 747 CA GLU A 52 -5.808 4.029 -9.266 1.00 0.48 C ATOM 748 C GLU A 52 -6.304 2.572 -9.189 1.00 0.43 C ATOM 749 O GLU A 52 -7.414 2.252 -9.601 1.00 0.55 O ATOM 750 CB GLU A 52 -4.644 4.140 -10.252 1.00 0.61 C ATOM 751 CG GLU A 52 -5.001 3.864 -11.685 1.00 0.77 C ATOM 752 CD GLU A 52 -5.981 4.864 -12.228 1.00 1.23 C ATOM 753 OE1 GLU A 52 -5.588 6.013 -12.504 1.00 1.49 O ATOM 754 OE2 GLU A 52 -7.172 4.526 -12.351 1.00 2.09 O ATOM 0 H GLU A 52 -4.328 4.381 -7.872 1.00 0.40 H new ATOM 0 HA GLU A 52 -6.639 4.654 -9.594 1.00 0.48 H new ATOM 0 HB2 GLU A 52 -4.224 5.143 -10.184 1.00 0.61 H new ATOM 0 HB3 GLU A 52 -3.861 3.445 -9.947 1.00 0.61 H new ATOM 0 HG2 GLU A 52 -4.096 3.878 -12.292 1.00 0.77 H new ATOM 0 HG3 GLU A 52 -5.424 2.863 -11.766 1.00 0.77 H new ATOM 761 N ARG A 53 -5.495 1.731 -8.578 1.00 0.34 N ATOM 762 CA ARG A 53 -5.717 0.288 -8.518 1.00 0.34 C ATOM 763 C ARG A 53 -6.872 -0.081 -7.601 1.00 0.31 C ATOM 764 O ARG A 53 -7.585 -1.055 -7.841 1.00 0.44 O ATOM 765 CB ARG A 53 -4.424 -0.380 -8.036 1.00 0.40 C ATOM 766 CG ARG A 53 -4.497 -1.890 -7.795 1.00 0.53 C ATOM 767 CD ARG A 53 -4.884 -2.669 -9.034 1.00 0.70 C ATOM 768 NE ARG A 53 -4.931 -4.104 -8.750 1.00 1.27 N ATOM 769 CZ ARG A 53 -5.999 -4.796 -8.301 1.00 1.88 C ATOM 770 NH1 ARG A 53 -7.173 -4.183 -8.099 1.00 2.23 N ATOM 771 NH2 ARG A 53 -5.872 -6.105 -8.048 1.00 2.75 N ATOM 0 H ARG A 53 -4.646 2.030 -8.098 1.00 0.34 H new ATOM 0 HA ARG A 53 -5.985 -0.063 -9.514 1.00 0.34 H new ATOM 0 HB2 ARG A 53 -3.643 -0.187 -8.772 1.00 0.40 H new ATOM 0 HB3 ARG A 53 -4.114 0.101 -7.108 1.00 0.40 H new ATOM 0 HG2 ARG A 53 -3.529 -2.243 -7.438 1.00 0.53 H new ATOM 0 HG3 ARG A 53 -5.220 -2.092 -7.005 1.00 0.53 H new ATOM 0 HD2 ARG A 53 -5.857 -2.332 -9.392 1.00 0.70 H new ATOM 0 HD3 ARG A 53 -4.166 -2.474 -9.831 1.00 0.70 H new ATOM 0 HE ARG A 53 -4.073 -4.633 -8.907 1.00 1.27 H new ATOM 0 HH11 ARG A 53 -7.266 -3.184 -8.285 1.00 2.23 H new ATOM 0 HH12 ARG A 53 -7.974 -4.715 -7.759 1.00 2.23 H new ATOM 0 HH21 ARG A 53 -4.975 -6.568 -8.195 1.00 2.75 H new ATOM 0 HH22 ARG A 53 -6.672 -6.639 -7.708 1.00 2.75 H new ATOM 785 N PHE A 54 -7.030 0.671 -6.555 1.00 0.25 N ATOM 786 CA PHE A 54 -8.049 0.404 -5.572 1.00 0.31 C ATOM 787 C PHE A 54 -9.252 1.296 -5.768 1.00 0.32 C ATOM 788 O PHE A 54 -10.211 1.217 -5.005 1.00 0.36 O ATOM 789 CB PHE A 54 -7.486 0.605 -4.176 1.00 0.38 C ATOM 790 CG PHE A 54 -6.414 -0.369 -3.781 1.00 0.38 C ATOM 791 CD1 PHE A 54 -5.101 -0.161 -4.143 1.00 0.62 C ATOM 792 CD2 PHE A 54 -6.718 -1.479 -3.030 1.00 0.69 C ATOM 793 CE1 PHE A 54 -4.120 -1.033 -3.768 1.00 0.63 C ATOM 794 CE2 PHE A 54 -5.734 -2.353 -2.652 1.00 0.73 C ATOM 795 CZ PHE A 54 -4.438 -2.128 -3.025 1.00 0.46 C ATOM 0 H PHE A 54 -6.457 1.491 -6.353 1.00 0.25 H new ATOM 0 HA PHE A 54 -8.370 -0.631 -5.694 1.00 0.31 H new ATOM 0 HB2 PHE A 54 -7.083 1.615 -4.104 1.00 0.38 H new ATOM 0 HB3 PHE A 54 -8.302 0.536 -3.457 1.00 0.38 H new ATOM 0 HD1 PHE A 54 -4.844 0.706 -4.733 1.00 0.62 H new ATOM 0 HD2 PHE A 54 -7.741 -1.663 -2.736 1.00 0.69 H new ATOM 0 HE1 PHE A 54 -3.096 -0.855 -4.060 1.00 0.63 H new ATOM 0 HE2 PHE A 54 -5.982 -3.221 -2.059 1.00 0.73 H new ATOM 0 HZ PHE A 54 -3.664 -2.821 -2.729 1.00 0.46 H new ATOM 805 N ASP A 55 -9.161 2.190 -6.762 1.00 0.38 N ATOM 806 CA ASP A 55 -10.252 3.129 -7.138 1.00 0.45 C ATOM 807 C ASP A 55 -10.498 4.228 -6.065 1.00 0.50 C ATOM 808 O ASP A 55 -11.235 5.195 -6.291 1.00 0.89 O ATOM 809 CB ASP A 55 -11.551 2.340 -7.494 1.00 0.51 C ATOM 810 CG ASP A 55 -12.719 3.204 -7.924 1.00 1.10 C ATOM 811 OD1 ASP A 55 -12.594 3.942 -8.925 1.00 1.24 O ATOM 812 OD2 ASP A 55 -13.778 3.199 -7.230 1.00 2.02 O ATOM 0 H ASP A 55 -8.326 2.291 -7.339 1.00 0.38 H new ATOM 0 HA ASP A 55 -9.931 3.666 -8.030 1.00 0.45 H new ATOM 0 HB2 ASP A 55 -11.324 1.635 -8.294 1.00 0.51 H new ATOM 0 HB3 ASP A 55 -11.852 1.752 -6.627 1.00 0.51 H new ATOM 817 N VAL A 56 -9.814 4.122 -4.946 1.00 0.40 N ATOM 818 CA VAL A 56 -9.979 5.045 -3.851 1.00 0.48 C ATOM 819 C VAL A 56 -8.782 5.981 -3.751 1.00 0.67 C ATOM 820 O VAL A 56 -7.638 5.545 -3.752 1.00 1.61 O ATOM 821 CB VAL A 56 -10.223 4.303 -2.500 1.00 0.50 C ATOM 822 CG1 VAL A 56 -9.086 3.369 -2.111 1.00 1.07 C ATOM 823 CG2 VAL A 56 -10.537 5.281 -1.386 1.00 1.21 C ATOM 0 H VAL A 56 -9.126 3.389 -4.773 1.00 0.40 H new ATOM 0 HA VAL A 56 -10.867 5.643 -4.056 1.00 0.48 H new ATOM 0 HB VAL A 56 -11.095 3.668 -2.657 1.00 0.50 H new ATOM 0 HG11 VAL A 56 -9.320 2.886 -1.163 1.00 1.07 H new ATOM 0 HG12 VAL A 56 -8.958 2.610 -2.883 1.00 1.07 H new ATOM 0 HG13 VAL A 56 -8.164 3.941 -2.008 1.00 1.07 H new ATOM 0 HG21 VAL A 56 -10.702 4.734 -0.458 1.00 1.21 H new ATOM 0 HG22 VAL A 56 -9.701 5.968 -1.259 1.00 1.21 H new ATOM 0 HG23 VAL A 56 -11.435 5.845 -1.639 1.00 1.21 H new ATOM 833 N LYS A 57 -9.062 7.258 -3.747 1.00 0.51 N ATOM 834 CA LYS A 57 -8.027 8.273 -3.615 1.00 0.49 C ATOM 835 C LYS A 57 -7.456 8.256 -2.207 1.00 0.40 C ATOM 836 O LYS A 57 -8.195 8.403 -1.222 1.00 0.52 O ATOM 837 CB LYS A 57 -8.578 9.667 -3.957 1.00 0.67 C ATOM 838 CG LYS A 57 -8.964 9.849 -5.420 1.00 1.22 C ATOM 839 CD LYS A 57 -7.749 9.849 -6.373 1.00 1.26 C ATOM 840 CE LYS A 57 -6.953 11.182 -6.379 1.00 1.28 C ATOM 841 NZ LYS A 57 -6.291 11.507 -5.103 1.00 1.67 N ATOM 0 H LYS A 57 -10.007 7.632 -3.834 1.00 0.51 H new ATOM 0 HA LYS A 57 -7.229 8.045 -4.321 1.00 0.49 H new ATOM 0 HB2 LYS A 57 -9.453 9.861 -3.336 1.00 0.67 H new ATOM 0 HB3 LYS A 57 -7.829 10.415 -3.696 1.00 0.67 H new ATOM 0 HG2 LYS A 57 -9.646 9.050 -5.711 1.00 1.22 H new ATOM 0 HG3 LYS A 57 -9.506 10.788 -5.532 1.00 1.22 H new ATOM 0 HD2 LYS A 57 -7.078 9.038 -6.090 1.00 1.26 H new ATOM 0 HD3 LYS A 57 -8.094 9.639 -7.385 1.00 1.26 H new ATOM 0 HE2 LYS A 57 -6.198 11.135 -7.164 1.00 1.28 H new ATOM 0 HE3 LYS A 57 -7.632 11.994 -6.638 1.00 1.28 H new ATOM 0 HZ1 LYS A 57 -5.439 12.074 -5.288 1.00 1.67 H new ATOM 0 HZ2 LYS A 57 -6.943 12.049 -4.502 1.00 1.67 H new ATOM 0 HZ3 LYS A 57 -6.023 10.627 -4.617 1.00 1.67 H new ATOM 855 N ILE A 58 -6.167 8.080 -2.115 1.00 0.37 N ATOM 856 CA ILE A 58 -5.470 8.005 -0.856 1.00 0.33 C ATOM 857 C ILE A 58 -4.271 8.911 -0.958 1.00 0.32 C ATOM 858 O ILE A 58 -3.302 8.575 -1.622 1.00 0.35 O ATOM 859 CB ILE A 58 -4.951 6.574 -0.547 1.00 0.33 C ATOM 860 CG1 ILE A 58 -6.072 5.539 -0.684 1.00 0.39 C ATOM 861 CG2 ILE A 58 -4.357 6.530 0.869 1.00 0.38 C ATOM 862 CD1 ILE A 58 -5.616 4.115 -0.488 1.00 0.49 C ATOM 0 H ILE A 58 -5.558 7.983 -2.927 1.00 0.37 H new ATOM 0 HA ILE A 58 -6.161 8.291 -0.063 1.00 0.33 H new ATOM 0 HB ILE A 58 -4.175 6.326 -1.271 1.00 0.33 H new ATOM 0 HG12 ILE A 58 -6.852 5.764 0.044 1.00 0.39 H new ATOM 0 HG13 ILE A 58 -6.522 5.633 -1.672 1.00 0.39 H new ATOM 0 HG21 ILE A 58 -3.995 5.524 1.080 1.00 0.38 H new ATOM 0 HG22 ILE A 58 -3.529 7.236 0.938 1.00 0.38 H new ATOM 0 HG23 ILE A 58 -5.125 6.799 1.594 1.00 0.38 H new ATOM 0 HD11 ILE A 58 -6.466 3.442 -0.600 1.00 0.49 H new ATOM 0 HD12 ILE A 58 -4.858 3.870 -1.232 1.00 0.49 H new ATOM 0 HD13 ILE A 58 -5.194 4.002 0.511 1.00 0.49 H new ATOM 874 N PRO A 59 -4.320 10.073 -0.360 1.00 0.39 N ATOM 875 CA PRO A 59 -3.234 11.003 -0.454 1.00 0.44 C ATOM 876 C PRO A 59 -2.115 10.682 0.533 1.00 0.37 C ATOM 877 O PRO A 59 -2.348 9.982 1.556 1.00 0.39 O ATOM 878 CB PRO A 59 -3.902 12.338 -0.129 1.00 0.62 C ATOM 879 CG PRO A 59 -5.003 11.990 0.813 1.00 0.57 C ATOM 880 CD PRO A 59 -5.432 10.587 0.468 1.00 0.50 C ATOM 0 HA PRO A 59 -2.747 10.988 -1.429 1.00 0.44 H new ATOM 0 HB2 PRO A 59 -3.197 13.034 0.326 1.00 0.62 H new ATOM 0 HB3 PRO A 59 -4.287 12.818 -1.029 1.00 0.62 H new ATOM 0 HG2 PRO A 59 -4.662 12.049 1.847 1.00 0.57 H new ATOM 0 HG3 PRO A 59 -5.835 12.686 0.712 1.00 0.57 H new ATOM 0 HD2 PRO A 59 -5.578 9.982 1.363 1.00 0.50 H new ATOM 0 HD3 PRO A 59 -6.375 10.580 -0.079 1.00 0.50 H new ATOM 888 N ASP A 60 -0.901 11.149 0.196 1.00 0.39 N ATOM 889 CA ASP A 60 0.312 11.073 1.053 1.00 0.46 C ATOM 890 C ASP A 60 -0.033 11.245 2.533 1.00 0.50 C ATOM 891 O ASP A 60 0.386 10.453 3.354 1.00 0.63 O ATOM 892 CB ASP A 60 1.320 12.194 0.695 1.00 0.64 C ATOM 893 CG ASP A 60 1.894 12.141 -0.704 1.00 1.34 C ATOM 894 OD1 ASP A 60 1.161 12.455 -1.678 1.00 2.00 O ATOM 895 OD2 ASP A 60 3.099 11.872 -0.849 1.00 1.93 O ATOM 0 H ASP A 60 -0.723 11.602 -0.700 1.00 0.39 H new ATOM 0 HA ASP A 60 0.745 10.089 0.875 1.00 0.46 H new ATOM 0 HB2 ASP A 60 0.827 13.157 0.829 1.00 0.64 H new ATOM 0 HB3 ASP A 60 2.144 12.157 1.407 1.00 0.64 H new ATOM 900 N ASP A 61 -0.827 12.274 2.840 1.00 0.51 N ATOM 901 CA ASP A 61 -1.245 12.614 4.223 1.00 0.63 C ATOM 902 C ASP A 61 -1.789 11.412 5.000 1.00 0.62 C ATOM 903 O ASP A 61 -1.292 11.094 6.081 1.00 0.74 O ATOM 904 CB ASP A 61 -2.294 13.732 4.219 1.00 0.74 C ATOM 905 CG ASP A 61 -2.801 14.080 5.615 1.00 1.36 C ATOM 906 OD1 ASP A 61 -2.126 14.841 6.338 1.00 1.65 O ATOM 907 OD2 ASP A 61 -3.871 13.585 6.014 1.00 2.09 O ATOM 0 H ASP A 61 -1.207 12.907 2.136 1.00 0.51 H new ATOM 0 HA ASP A 61 -0.342 12.953 4.731 1.00 0.63 H new ATOM 0 HB2 ASP A 61 -1.865 14.624 3.762 1.00 0.74 H new ATOM 0 HB3 ASP A 61 -3.137 13.429 3.598 1.00 0.74 H new ATOM 912 N ASP A 62 -2.770 10.729 4.441 1.00 0.57 N ATOM 913 CA ASP A 62 -3.392 9.579 5.129 1.00 0.65 C ATOM 914 C ASP A 62 -2.492 8.393 5.077 1.00 0.53 C ATOM 915 O ASP A 62 -2.439 7.597 6.013 1.00 0.59 O ATOM 916 CB ASP A 62 -4.752 9.198 4.550 1.00 0.80 C ATOM 917 CG ASP A 62 -5.865 10.197 4.789 1.00 0.98 C ATOM 918 OD1 ASP A 62 -6.400 10.250 5.912 1.00 1.58 O ATOM 919 OD2 ASP A 62 -6.179 10.997 3.886 1.00 1.54 O ATOM 0 H ASP A 62 -3.161 10.936 3.522 1.00 0.57 H new ATOM 0 HA ASP A 62 -3.549 9.893 6.161 1.00 0.65 H new ATOM 0 HB2 ASP A 62 -4.642 9.053 3.475 1.00 0.80 H new ATOM 0 HB3 ASP A 62 -5.051 8.239 4.972 1.00 0.80 H new ATOM 924 N VAL A 63 -1.767 8.291 3.993 1.00 0.42 N ATOM 925 CA VAL A 63 -0.789 7.245 3.788 1.00 0.39 C ATOM 926 C VAL A 63 0.245 7.212 4.935 1.00 0.44 C ATOM 927 O VAL A 63 0.690 6.140 5.371 1.00 0.50 O ATOM 928 CB VAL A 63 -0.135 7.410 2.384 1.00 0.41 C ATOM 929 CG1 VAL A 63 1.287 6.911 2.335 1.00 0.69 C ATOM 930 CG2 VAL A 63 -0.955 6.661 1.364 1.00 0.59 C ATOM 0 H VAL A 63 -1.838 8.943 3.212 1.00 0.42 H new ATOM 0 HA VAL A 63 -1.285 6.275 3.809 1.00 0.39 H new ATOM 0 HB VAL A 63 -0.111 8.477 2.164 1.00 0.41 H new ATOM 0 HG11 VAL A 63 1.688 7.053 1.331 1.00 0.69 H new ATOM 0 HG12 VAL A 63 1.893 7.468 3.050 1.00 0.69 H new ATOM 0 HG13 VAL A 63 1.310 5.851 2.588 1.00 0.69 H new ATOM 0 HG21 VAL A 63 -0.502 6.773 0.379 1.00 0.59 H new ATOM 0 HG22 VAL A 63 -0.989 5.604 1.629 1.00 0.59 H new ATOM 0 HG23 VAL A 63 -1.968 7.063 1.345 1.00 0.59 H new ATOM 940 N LYS A 64 0.526 8.380 5.480 1.00 0.49 N ATOM 941 CA LYS A 64 1.470 8.526 6.575 1.00 0.63 C ATOM 942 C LYS A 64 0.956 7.903 7.869 1.00 0.64 C ATOM 943 O LYS A 64 1.729 7.594 8.776 1.00 0.85 O ATOM 944 CB LYS A 64 1.798 9.986 6.802 1.00 0.76 C ATOM 945 CG LYS A 64 2.379 10.659 5.591 1.00 0.76 C ATOM 946 CD LYS A 64 2.600 12.125 5.832 1.00 1.04 C ATOM 947 CE LYS A 64 3.146 12.808 4.601 1.00 1.55 C ATOM 948 NZ LYS A 64 3.382 14.243 4.833 1.00 2.44 N ATOM 0 H LYS A 64 0.105 9.258 5.176 1.00 0.49 H new ATOM 0 HA LYS A 64 2.375 7.990 6.287 1.00 0.63 H new ATOM 0 HB2 LYS A 64 0.892 10.512 7.102 1.00 0.76 H new ATOM 0 HB3 LYS A 64 2.504 10.069 7.629 1.00 0.76 H new ATOM 0 HG2 LYS A 64 3.325 10.185 5.328 1.00 0.76 H new ATOM 0 HG3 LYS A 64 1.709 10.525 4.742 1.00 0.76 H new ATOM 0 HD2 LYS A 64 1.660 12.593 6.123 1.00 1.04 H new ATOM 0 HD3 LYS A 64 3.294 12.259 6.662 1.00 1.04 H new ATOM 0 HE2 LYS A 64 4.079 12.329 4.303 1.00 1.55 H new ATOM 0 HE3 LYS A 64 2.446 12.683 3.775 1.00 1.55 H new ATOM 0 HZ1 LYS A 64 3.757 14.678 3.966 1.00 2.44 H new ATOM 0 HZ2 LYS A 64 2.487 14.704 5.093 1.00 2.44 H new ATOM 0 HZ3 LYS A 64 4.069 14.362 5.604 1.00 2.44 H new ATOM 962 N ASN A 65 -0.335 7.707 7.956 1.00 0.51 N ATOM 963 CA ASN A 65 -0.933 7.139 9.157 1.00 0.57 C ATOM 964 C ASN A 65 -1.072 5.654 8.979 1.00 0.50 C ATOM 965 O ASN A 65 -1.451 4.937 9.897 1.00 0.66 O ATOM 966 CB ASN A 65 -2.324 7.736 9.431 1.00 0.65 C ATOM 967 CG ASN A 65 -2.345 9.249 9.478 1.00 1.37 C ATOM 968 OD1 ASN A 65 -1.356 9.903 9.825 1.00 1.93 O ATOM 969 ND2 ASN A 65 -3.466 9.812 9.152 1.00 1.94 N ATOM 0 H ASN A 65 -1.000 7.929 7.215 1.00 0.51 H new ATOM 0 HA ASN A 65 -0.285 7.372 10.002 1.00 0.57 H new ATOM 0 HB2 ASN A 65 -3.013 7.397 8.657 1.00 0.65 H new ATOM 0 HB3 ASN A 65 -2.694 7.348 10.380 1.00 0.65 H new ATOM 0 HD21 ASN A 65 -3.553 10.828 9.177 1.00 1.94 H new ATOM 0 HD22 ASN A 65 -4.262 9.239 8.870 1.00 1.94 H new ATOM 976 N LEU A 66 -0.765 5.195 7.788 1.00 0.42 N ATOM 977 CA LEU A 66 -0.904 3.810 7.460 1.00 0.43 C ATOM 978 C LEU A 66 0.400 3.088 7.728 1.00 0.66 C ATOM 979 O LEU A 66 0.474 2.247 8.606 1.00 1.67 O ATOM 980 CB LEU A 66 -1.308 3.641 5.991 1.00 0.41 C ATOM 981 CG LEU A 66 -2.538 4.436 5.517 1.00 0.38 C ATOM 982 CD1 LEU A 66 -2.787 4.221 4.035 1.00 0.45 C ATOM 983 CD2 LEU A 66 -3.774 4.075 6.320 1.00 0.39 C ATOM 0 H LEU A 66 -0.413 5.776 7.027 1.00 0.42 H new ATOM 0 HA LEU A 66 -1.688 3.379 8.083 1.00 0.43 H new ATOM 0 HB2 LEU A 66 -0.459 3.925 5.370 1.00 0.41 H new ATOM 0 HB3 LEU A 66 -1.496 2.583 5.809 1.00 0.41 H new ATOM 0 HG LEU A 66 -2.326 5.493 5.681 1.00 0.38 H new ATOM 0 HD11 LEU A 66 -3.661 4.794 3.726 1.00 0.45 H new ATOM 0 HD12 LEU A 66 -1.917 4.553 3.468 1.00 0.45 H new ATOM 0 HD13 LEU A 66 -2.961 3.162 3.845 1.00 0.45 H new ATOM 0 HD21 LEU A 66 -4.624 4.654 5.960 1.00 0.39 H new ATOM 0 HD22 LEU A 66 -3.985 3.012 6.205 1.00 0.39 H new ATOM 0 HD23 LEU A 66 -3.602 4.299 7.373 1.00 0.39 H new ATOM 995 N LYS A 67 1.424 3.439 6.955 1.00 0.54 N ATOM 996 CA LYS A 67 2.799 2.871 7.022 1.00 0.48 C ATOM 997 C LYS A 67 2.955 1.326 6.905 1.00 0.44 C ATOM 998 O LYS A 67 4.072 0.815 6.827 1.00 0.58 O ATOM 999 CB LYS A 67 3.726 3.551 8.081 1.00 0.60 C ATOM 1000 CG LYS A 67 3.198 3.654 9.509 1.00 0.99 C ATOM 1001 CD LYS A 67 3.168 2.320 10.225 1.00 1.79 C ATOM 1002 CE LYS A 67 2.557 2.479 11.595 1.00 2.52 C ATOM 1003 NZ LYS A 67 2.637 1.245 12.392 1.00 3.18 N ATOM 0 H LYS A 67 1.332 4.153 6.232 1.00 0.54 H new ATOM 0 HA LYS A 67 3.198 3.176 6.055 1.00 0.48 H new ATOM 0 HB2 LYS A 67 4.667 3.002 8.108 1.00 0.60 H new ATOM 0 HB3 LYS A 67 3.955 4.558 7.732 1.00 0.60 H new ATOM 0 HG2 LYS A 67 3.821 4.349 10.072 1.00 0.99 H new ATOM 0 HG3 LYS A 67 2.192 4.073 9.489 1.00 0.99 H new ATOM 0 HD2 LYS A 67 2.593 1.600 9.643 1.00 1.79 H new ATOM 0 HD3 LYS A 67 4.179 1.923 10.313 1.00 1.79 H new ATOM 0 HE2 LYS A 67 3.065 3.284 12.125 1.00 2.52 H new ATOM 0 HE3 LYS A 67 1.513 2.775 11.492 1.00 2.52 H new ATOM 0 HZ1 LYS A 67 2.204 1.405 13.324 1.00 3.18 H new ATOM 0 HZ2 LYS A 67 2.130 0.481 11.901 1.00 3.18 H new ATOM 0 HZ3 LYS A 67 3.634 0.975 12.515 1.00 3.18 H new ATOM 1017 N THR A 68 1.858 0.590 6.881 1.00 0.36 N ATOM 1018 CA THR A 68 1.923 -0.823 6.633 1.00 0.32 C ATOM 1019 C THR A 68 0.970 -1.189 5.544 1.00 0.30 C ATOM 1020 O THR A 68 0.115 -0.385 5.143 1.00 0.35 O ATOM 1021 CB THR A 68 1.550 -1.712 7.845 1.00 0.35 C ATOM 1022 OG1 THR A 68 0.196 -1.483 8.236 1.00 0.51 O ATOM 1023 CG2 THR A 68 2.462 -1.509 9.002 1.00 0.34 C ATOM 0 H THR A 68 0.917 0.955 7.031 1.00 0.36 H new ATOM 0 HA THR A 68 2.966 -1.009 6.378 1.00 0.32 H new ATOM 0 HB THR A 68 1.662 -2.748 7.525 1.00 0.35 H new ATOM 0 HG1 THR A 68 0.179 -1.022 9.101 1.00 0.51 H new ATOM 0 HG21 THR A 68 2.156 -2.156 9.824 1.00 0.34 H new ATOM 0 HG22 THR A 68 3.483 -1.754 8.708 1.00 0.34 H new ATOM 0 HG23 THR A 68 2.417 -0.468 9.323 1.00 0.34 H new ATOM 1031 N VAL A 69 1.087 -2.406 5.114 1.00 0.27 N ATOM 1032 CA VAL A 69 0.170 -3.014 4.192 1.00 0.26 C ATOM 1033 C VAL A 69 -1.212 -3.158 4.833 1.00 0.27 C ATOM 1034 O VAL A 69 -2.220 -2.802 4.229 1.00 0.34 O ATOM 1035 CB VAL A 69 0.689 -4.395 3.770 1.00 0.28 C ATOM 1036 CG1 VAL A 69 1.740 -4.278 2.692 1.00 0.29 C ATOM 1037 CG2 VAL A 69 1.303 -5.084 4.947 1.00 0.35 C ATOM 0 H VAL A 69 1.845 -3.025 5.401 1.00 0.27 H new ATOM 0 HA VAL A 69 0.087 -2.376 3.312 1.00 0.26 H new ATOM 0 HB VAL A 69 -0.158 -4.964 3.386 1.00 0.28 H new ATOM 0 HG11 VAL A 69 2.088 -5.273 2.414 1.00 0.29 H new ATOM 0 HG12 VAL A 69 1.312 -3.786 1.819 1.00 0.29 H new ATOM 0 HG13 VAL A 69 2.579 -3.691 3.064 1.00 0.29 H new ATOM 0 HG21 VAL A 69 1.670 -6.064 4.644 1.00 0.35 H new ATOM 0 HG22 VAL A 69 2.132 -4.487 5.326 1.00 0.35 H new ATOM 0 HG23 VAL A 69 0.554 -5.203 5.730 1.00 0.35 H new ATOM 1047 N GLY A 70 -1.240 -3.675 6.062 1.00 0.26 N ATOM 1048 CA GLY A 70 -2.474 -3.885 6.778 1.00 0.30 C ATOM 1049 C GLY A 70 -3.209 -2.605 7.035 1.00 0.28 C ATOM 1050 O GLY A 70 -4.424 -2.538 6.855 1.00 0.30 O ATOM 0 H GLY A 70 -0.405 -3.955 6.577 1.00 0.26 H new ATOM 0 HA2 GLY A 70 -3.112 -4.559 6.207 1.00 0.30 H new ATOM 0 HA3 GLY A 70 -2.261 -4.376 7.728 1.00 0.30 H new ATOM 1054 N ASP A 71 -2.482 -1.580 7.431 1.00 0.29 N ATOM 1055 CA ASP A 71 -3.082 -0.281 7.677 1.00 0.32 C ATOM 1056 C ASP A 71 -3.561 0.346 6.401 1.00 0.27 C ATOM 1057 O ASP A 71 -4.624 0.964 6.388 1.00 0.29 O ATOM 1058 CB ASP A 71 -2.154 0.673 8.411 1.00 0.46 C ATOM 1059 CG ASP A 71 -1.994 0.372 9.881 1.00 1.01 C ATOM 1060 OD1 ASP A 71 -2.786 0.895 10.699 1.00 1.19 O ATOM 1061 OD2 ASP A 71 -1.077 -0.384 10.259 1.00 1.79 O ATOM 0 H ASP A 71 -1.475 -1.619 7.590 1.00 0.29 H new ATOM 0 HA ASP A 71 -3.937 -0.464 8.328 1.00 0.32 H new ATOM 0 HB2 ASP A 71 -1.173 0.644 7.937 1.00 0.46 H new ATOM 0 HB3 ASP A 71 -2.533 1.689 8.299 1.00 0.46 H new ATOM 1066 N ALA A 72 -2.783 0.187 5.316 1.00 0.26 N ATOM 1067 CA ALA A 72 -3.199 0.676 4.006 1.00 0.26 C ATOM 1068 C ALA A 72 -4.530 0.049 3.665 1.00 0.25 C ATOM 1069 O ALA A 72 -5.502 0.746 3.421 1.00 0.26 O ATOM 1070 CB ALA A 72 -2.160 0.352 2.944 1.00 0.29 C ATOM 0 H ALA A 72 -1.873 -0.273 5.327 1.00 0.26 H new ATOM 0 HA ALA A 72 -3.297 1.761 4.036 1.00 0.26 H new ATOM 0 HB1 ALA A 72 -2.497 0.728 1.978 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -1.213 0.823 3.206 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -2.024 -0.728 2.885 1.00 0.29 H new ATOM 1076 N THR A 73 -4.559 -1.265 3.705 1.00 0.25 N ATOM 1077 CA THR A 73 -5.742 -2.062 3.554 1.00 0.26 C ATOM 1078 C THR A 73 -6.902 -1.569 4.437 1.00 0.28 C ATOM 1079 O THR A 73 -8.001 -1.418 3.957 1.00 0.31 O ATOM 1080 CB THR A 73 -5.389 -3.491 3.937 1.00 0.27 C ATOM 1081 OG1 THR A 73 -4.348 -3.943 3.079 1.00 0.28 O ATOM 1082 CG2 THR A 73 -6.584 -4.396 3.817 1.00 0.28 C ATOM 0 H THR A 73 -3.719 -1.825 3.850 1.00 0.25 H new ATOM 0 HA THR A 73 -6.079 -1.991 2.520 1.00 0.26 H new ATOM 0 HB THR A 73 -5.061 -3.513 4.976 1.00 0.27 H new ATOM 0 HG1 THR A 73 -3.484 -3.841 3.531 1.00 0.28 H new ATOM 0 HG21 THR A 73 -6.301 -5.411 4.097 1.00 0.28 H new ATOM 0 HG22 THR A 73 -7.375 -4.044 4.479 1.00 0.28 H new ATOM 0 HG23 THR A 73 -6.943 -4.390 2.788 1.00 0.28 H new ATOM 1090 N LYS A 74 -6.647 -1.327 5.713 1.00 0.29 N ATOM 1091 CA LYS A 74 -7.686 -0.866 6.637 1.00 0.34 C ATOM 1092 C LYS A 74 -8.268 0.493 6.205 1.00 0.31 C ATOM 1093 O LYS A 74 -9.453 0.775 6.430 1.00 0.37 O ATOM 1094 CB LYS A 74 -7.150 -0.814 8.078 1.00 0.41 C ATOM 1095 CG LYS A 74 -8.193 -0.441 9.131 1.00 0.58 C ATOM 1096 CD LYS A 74 -9.367 -1.421 9.142 1.00 1.60 C ATOM 1097 CE LYS A 74 -8.938 -2.828 9.533 1.00 2.24 C ATOM 1098 NZ LYS A 74 -10.069 -3.770 9.490 1.00 2.93 N ATOM 0 H LYS A 74 -5.727 -1.441 6.139 1.00 0.29 H new ATOM 0 HA LYS A 74 -8.502 -1.588 6.606 1.00 0.34 H new ATOM 0 HB2 LYS A 74 -6.730 -1.787 8.331 1.00 0.41 H new ATOM 0 HB3 LYS A 74 -6.334 -0.093 8.122 1.00 0.41 H new ATOM 0 HG2 LYS A 74 -7.725 -0.424 10.115 1.00 0.58 H new ATOM 0 HG3 LYS A 74 -8.562 0.566 8.936 1.00 0.58 H new ATOM 0 HD2 LYS A 74 -10.126 -1.068 9.839 1.00 1.60 H new ATOM 0 HD3 LYS A 74 -9.828 -1.445 8.154 1.00 1.60 H new ATOM 0 HE2 LYS A 74 -8.153 -3.170 8.859 1.00 2.24 H new ATOM 0 HE3 LYS A 74 -8.513 -2.814 10.537 1.00 2.24 H new ATOM 0 HZ1 LYS A 74 -9.808 -4.649 9.981 1.00 2.93 H new ATOM 0 HZ2 LYS A 74 -10.894 -3.344 9.959 1.00 2.93 H new ATOM 0 HZ3 LYS A 74 -10.306 -3.983 8.500 1.00 2.93 H new ATOM 1112 N TYR A 75 -7.457 1.307 5.560 1.00 0.26 N ATOM 1113 CA TYR A 75 -7.923 2.585 5.054 1.00 0.25 C ATOM 1114 C TYR A 75 -8.715 2.317 3.818 1.00 0.23 C ATOM 1115 O TYR A 75 -9.790 2.843 3.636 1.00 0.29 O ATOM 1116 CB TYR A 75 -6.757 3.523 4.710 1.00 0.29 C ATOM 1117 CG TYR A 75 -7.181 4.914 4.220 1.00 0.30 C ATOM 1118 CD1 TYR A 75 -7.438 5.141 2.878 1.00 0.36 C ATOM 1119 CD2 TYR A 75 -7.332 5.993 5.103 1.00 0.41 C ATOM 1120 CE1 TYR A 75 -7.824 6.384 2.419 1.00 0.42 C ATOM 1121 CE2 TYR A 75 -7.722 7.239 4.647 1.00 0.47 C ATOM 1122 CZ TYR A 75 -7.935 7.455 3.354 1.00 0.45 C ATOM 1123 OH TYR A 75 -8.361 8.671 2.848 1.00 0.53 O ATOM 0 H TYR A 75 -6.474 1.108 5.373 1.00 0.26 H new ATOM 0 HA TYR A 75 -8.522 3.075 5.821 1.00 0.25 H new ATOM 0 HB2 TYR A 75 -6.128 3.639 5.593 1.00 0.29 H new ATOM 0 HB3 TYR A 75 -6.144 3.053 3.941 1.00 0.29 H new ATOM 0 HD1 TYR A 75 -7.334 4.327 2.175 1.00 0.36 H new ATOM 0 HD2 TYR A 75 -7.141 5.849 6.156 1.00 0.41 H new ATOM 0 HE1 TYR A 75 -8.038 6.542 1.372 1.00 0.42 H new ATOM 0 HE2 TYR A 75 -7.855 8.047 5.351 1.00 0.47 H new ATOM 0 HH TYR A 75 -9.303 8.605 2.588 1.00 0.53 H new ATOM 1133 N ILE A 76 -8.177 1.461 2.982 1.00 0.22 N ATOM 1134 CA ILE A 76 -8.796 1.117 1.741 1.00 0.23 C ATOM 1135 C ILE A 76 -10.156 0.467 1.985 1.00 0.24 C ATOM 1136 O ILE A 76 -11.126 0.878 1.418 1.00 0.27 O ATOM 1137 CB ILE A 76 -7.878 0.210 0.888 1.00 0.22 C ATOM 1138 CG1 ILE A 76 -6.569 0.957 0.606 1.00 0.23 C ATOM 1139 CG2 ILE A 76 -8.569 -0.156 -0.423 1.00 0.25 C ATOM 1140 CD1 ILE A 76 -5.503 0.146 -0.085 1.00 0.25 C ATOM 0 H ILE A 76 -7.291 0.985 3.152 1.00 0.22 H new ATOM 0 HA ILE A 76 -8.958 2.034 1.174 1.00 0.23 H new ATOM 0 HB ILE A 76 -7.665 -0.711 1.431 1.00 0.22 H new ATOM 0 HG12 ILE A 76 -6.793 1.830 -0.007 1.00 0.23 H new ATOM 0 HG13 ILE A 76 -6.168 1.324 1.551 1.00 0.23 H new ATOM 0 HG21 ILE A 76 -7.913 -0.794 -1.014 1.00 0.25 H new ATOM 0 HG22 ILE A 76 -9.496 -0.688 -0.209 1.00 0.25 H new ATOM 0 HG23 ILE A 76 -8.792 0.752 -0.983 1.00 0.25 H new ATOM 0 HD11 ILE A 76 -4.618 0.764 -0.239 1.00 0.25 H new ATOM 0 HD12 ILE A 76 -5.242 -0.714 0.532 1.00 0.25 H new ATOM 0 HD13 ILE A 76 -5.876 -0.200 -1.049 1.00 0.25 H new ATOM 1152 N LEU A 77 -10.210 -0.522 2.853 1.00 0.24 N ATOM 1153 CA LEU A 77 -11.465 -1.220 3.192 1.00 0.29 C ATOM 1154 C LEU A 77 -12.521 -0.238 3.678 1.00 0.34 C ATOM 1155 O LEU A 77 -13.680 -0.307 3.284 1.00 0.43 O ATOM 1156 CB LEU A 77 -11.181 -2.306 4.259 1.00 0.30 C ATOM 1157 CG LEU A 77 -12.345 -3.240 4.695 1.00 0.40 C ATOM 1158 CD1 LEU A 77 -13.273 -2.600 5.722 1.00 0.88 C ATOM 1159 CD2 LEU A 77 -13.145 -3.726 3.495 1.00 1.15 C ATOM 0 H LEU A 77 -9.393 -0.876 3.351 1.00 0.24 H new ATOM 0 HA LEU A 77 -11.857 -1.700 2.295 1.00 0.29 H new ATOM 0 HB2 LEU A 77 -10.374 -2.935 3.885 1.00 0.30 H new ATOM 0 HB3 LEU A 77 -10.807 -1.804 5.151 1.00 0.30 H new ATOM 0 HG LEU A 77 -11.874 -4.096 5.178 1.00 0.40 H new ATOM 0 HD11 LEU A 77 -14.064 -3.302 5.985 1.00 0.88 H new ATOM 0 HD12 LEU A 77 -12.704 -2.342 6.616 1.00 0.88 H new ATOM 0 HD13 LEU A 77 -13.715 -1.697 5.300 1.00 0.88 H new ATOM 0 HD21 LEU A 77 -13.951 -4.377 3.834 1.00 1.15 H new ATOM 0 HD22 LEU A 77 -13.567 -2.870 2.968 1.00 1.15 H new ATOM 0 HD23 LEU A 77 -12.491 -4.280 2.822 1.00 1.15 H new ATOM 1171 N ASP A 78 -12.094 0.698 4.471 1.00 0.32 N ATOM 1172 CA ASP A 78 -12.997 1.652 5.095 1.00 0.39 C ATOM 1173 C ASP A 78 -13.383 2.798 4.160 1.00 0.41 C ATOM 1174 O ASP A 78 -14.534 3.226 4.126 1.00 0.50 O ATOM 1175 CB ASP A 78 -12.360 2.210 6.371 1.00 0.45 C ATOM 1176 CG ASP A 78 -13.157 3.328 6.999 1.00 0.57 C ATOM 1177 OD1 ASP A 78 -14.091 3.038 7.763 1.00 0.67 O ATOM 1178 OD2 ASP A 78 -12.873 4.507 6.716 1.00 0.64 O ATOM 0 H ASP A 78 -11.112 0.832 4.712 1.00 0.32 H new ATOM 0 HA ASP A 78 -13.915 1.116 5.338 1.00 0.39 H new ATOM 0 HB2 ASP A 78 -12.247 1.403 7.095 1.00 0.45 H new ATOM 0 HB3 ASP A 78 -11.359 2.573 6.140 1.00 0.45 H new ATOM 1183 N HIS A 79 -12.440 3.263 3.396 1.00 0.37 N ATOM 1184 CA HIS A 79 -12.638 4.449 2.589 1.00 0.43 C ATOM 1185 C HIS A 79 -12.918 4.187 1.123 1.00 0.51 C ATOM 1186 O HIS A 79 -13.161 5.134 0.396 1.00 0.91 O ATOM 1187 CB HIS A 79 -11.420 5.360 2.696 1.00 0.48 C ATOM 1188 CG HIS A 79 -11.688 6.671 3.344 1.00 0.83 C ATOM 1189 ND1 HIS A 79 -11.505 7.870 2.714 1.00 1.18 N ATOM 1190 CD2 HIS A 79 -12.068 6.970 4.598 1.00 1.15 C ATOM 1191 CE1 HIS A 79 -11.759 8.846 3.544 1.00 1.53 C ATOM 1192 NE2 HIS A 79 -12.100 8.330 4.704 1.00 1.52 N ATOM 0 H HIS A 79 -11.515 2.841 3.309 1.00 0.37 H new ATOM 0 HA HIS A 79 -13.534 4.920 2.995 1.00 0.43 H new ATOM 0 HB2 HIS A 79 -10.643 4.843 3.259 1.00 0.48 H new ATOM 0 HB3 HIS A 79 -11.025 5.537 1.696 1.00 0.48 H new ATOM 0 HD2 HIS A 79 -12.305 6.263 5.379 1.00 1.15 H new ATOM 0 HE1 HIS A 79 -11.699 9.900 3.316 1.00 1.53 H new ATOM 0 HE2 HIS A 79 -12.347 8.857 5.542 1.00 1.52 H new ATOM 1201 N GLN A 80 -12.897 2.942 0.662 1.00 0.41 N ATOM 1202 CA GLN A 80 -13.056 2.718 -0.775 1.00 0.55 C ATOM 1203 C GLN A 80 -14.505 2.766 -1.197 1.00 0.62 C ATOM 1204 O GLN A 80 -15.406 3.017 -0.386 1.00 0.89 O ATOM 1205 CB GLN A 80 -12.443 1.394 -1.224 1.00 0.87 C ATOM 1206 CG GLN A 80 -13.175 0.164 -0.718 1.00 0.64 C ATOM 1207 CD GLN A 80 -12.485 -1.100 -1.121 1.00 0.49 C ATOM 1208 OE1 GLN A 80 -12.748 -1.652 -2.176 1.00 0.57 O ATOM 1209 NE2 GLN A 80 -11.618 -1.574 -0.284 1.00 0.51 N ATOM 0 H GLN A 80 -12.777 2.104 1.230 1.00 0.41 H new ATOM 0 HA GLN A 80 -12.520 3.532 -1.263 1.00 0.55 H new ATOM 0 HB2 GLN A 80 -12.422 1.368 -2.313 1.00 0.87 H new ATOM 0 HB3 GLN A 80 -11.408 1.352 -0.884 1.00 0.87 H new ATOM 0 HG2 GLN A 80 -13.249 0.207 0.369 1.00 0.64 H new ATOM 0 HG3 GLN A 80 -14.193 0.162 -1.107 1.00 0.64 H new ATOM 0 HE21 GLN A 80 -11.428 -1.080 0.588 1.00 0.51 H new ATOM 0 HE22 GLN A 80 -11.125 -2.441 -0.497 1.00 0.51 H new ATOM 1218 N ALA A 81 -14.715 2.519 -2.453 1.00 0.68 N ATOM 1219 CA ALA A 81 -16.008 2.480 -3.003 1.00 0.96 C ATOM 1220 C ALA A 81 -16.427 1.038 -3.083 1.00 1.47 C ATOM 1221 O ALA A 81 -17.229 0.583 -2.240 1.00 1.72 O ATOM 1222 CB ALA A 81 -16.027 3.117 -4.368 1.00 1.11 C ATOM 1223 OXT ALA A 81 -15.887 0.315 -3.928 1.00 2.36 O ATOM 0 H ALA A 81 -13.970 2.337 -3.126 1.00 0.68 H new ATOM 0 HA ALA A 81 -16.701 3.041 -2.376 1.00 0.96 H new ATOM 0 HB1 ALA A 81 -17.037 3.076 -4.775 1.00 1.11 H new ATOM 0 HB2 ALA A 81 -15.710 4.157 -4.289 1.00 1.11 H new ATOM 0 HB3 ALA A 81 -15.347 2.580 -5.030 1.00 1.11 H new TER 1229 ALA A 81 HETATM 1230 C1 SHW A 101 5.113 5.611 4.294 1.00 0.93 C HETATM 1231 O1 SHW A 101 6.218 5.434 3.735 1.00 1.70 O HETATM 1232 S1 SHW A 101 4.853 6.414 5.842 1.00 1.36 S HETATM 1233 C2 SHW A 101 3.821 5.114 3.657 1.00 0.71 C HETATM 1234 C3 SHW A 101 3.521 3.629 3.936 1.00 0.77 C HETATM 1235 O3 SHW A 101 4.499 2.790 3.319 1.00 1.17 O HETATM 1236 C4 SHW A 101 2.122 3.246 3.426 1.00 0.78 C HETATM 1237 C5 SHW A 101 1.927 3.370 1.922 1.00 0.80 C HETATM 1238 C6 SHW A 101 0.509 2.999 1.528 1.00 0.80 C HETATM 1239 C7 SHW A 101 0.300 3.114 0.029 1.00 0.89 C HETATM 1240 C8 SHW A 101 -1.129 2.756 -0.307 1.00 0.85 C HETATM 1241 O23 SHW A 101 12.849 10.719 -0.203 1.00 2.15 O HETATM 1242 P24 SHW A 101 12.220 10.247 1.060 1.00 1.48 P HETATM 1243 O26 SHW A 101 13.066 10.030 2.262 1.00 2.11 O HETATM 1244 O27 SHW A 101 11.056 11.239 1.452 1.00 1.55 O HETATM 1245 C28 SHW A 101 10.027 11.508 0.436 1.00 2.06 C HETATM 1246 C29 SHW A 101 8.858 12.331 1.009 1.00 2.78 C HETATM 1247 C30 SHW A 101 9.391 13.705 1.350 1.00 3.46 C HETATM 1248 C31 SHW A 101 7.767 12.462 -0.062 1.00 3.50 C HETATM 1249 C32 SHW A 101 8.228 11.664 2.320 1.00 2.71 C HETATM 1250 O33 SHW A 101 7.089 12.411 2.742 1.00 3.03 O HETATM 1251 C34 SHW A 101 7.725 10.247 2.084 1.00 2.54 C HETATM 1252 O35 SHW A 101 6.508 10.025 2.101 1.00 2.73 O HETATM 1253 N36 SHW A 101 8.620 9.319 1.901 1.00 2.45 N HETATM 1254 C37 SHW A 101 8.322 7.903 1.671 1.00 2.39 C HETATM 1255 C38 SHW A 101 9.156 6.948 2.547 1.00 2.30 C HETATM 1256 C39 SHW A 101 8.800 6.998 4.037 1.00 1.73 C HETATM 1257 O40 SHW A 101 9.491 6.418 4.891 1.00 2.01 O HETATM 1258 N41 SHW A 101 7.707 7.682 4.320 1.00 1.26 N HETATM 1259 C42 SHW A 101 7.160 7.871 5.628 1.00 1.07 C HETATM 1260 C43 SHW A 101 5.637 7.962 5.627 1.00 1.20 C HETATM 0 HO33 SHW A 101 6.276 11.889 2.578 1.00 3.03 H new HETATM 0 HN41 SHW A 101 7.210 8.112 3.540 1.00 1.26 H new HETATM 0 HN36 SHW A 101 9.601 9.598 1.919 1.00 2.45 H new HETATM 0 H43A SHW A 101 5.307 8.401 4.686 1.00 1.20 H new HETATM 0 H42A SHW A 101 7.469 7.045 6.268 1.00 1.07 H new HETATM 0 H38A SHW A 101 9.021 5.929 2.186 1.00 2.30 H new HETATM 0 H37A SHW A 101 7.263 7.727 1.862 1.00 2.39 H new HETATM 0 H31B SHW A 101 8.176 12.965 -0.938 1.00 3.50 H new HETATM 0 H31A SHW A 101 7.414 11.470 -0.345 1.00 3.50 H new HETATM 0 H30B SHW A 101 10.188 13.613 2.087 1.00 3.46 H new HETATM 0 H30A SHW A 101 9.783 14.177 0.449 1.00 3.46 H new HETATM 0 H28A SHW A 101 10.474 12.045 -0.400 1.00 2.06 H new HETATM 0 HO3 SHW A 101 4.850 3.232 2.518 1.00 1.17 H new HETATM 0 H8B SHW A 101 -1.332 1.734 0.011 1.00 0.85 H new HETATM 0 H8A SHW A 101 -1.806 3.438 0.208 1.00 0.85 H new HETATM 0 H8 SHW A 101 -1.281 2.838 -1.383 1.00 0.85 H new HETATM 0 H7A SHW A 101 0.520 4.128 -0.303 1.00 0.89 H new HETATM 0 H7 SHW A 101 0.986 2.450 -0.497 1.00 0.89 H new HETATM 0 H6A SHW A 101 0.296 1.979 1.849 1.00 0.80 H new HETATM 0 H6 SHW A 101 -0.196 3.650 2.046 1.00 0.80 H new HETATM 0 H5A SHW A 101 2.141 4.391 1.606 1.00 0.80 H new HETATM 0 H5 SHW A 101 2.634 2.721 1.405 1.00 0.80 H new HETATM 0 H4A SHW A 101 1.914 2.217 3.720 1.00 0.78 H new HETATM 0 H43 SHW A 101 5.319 8.636 6.422 1.00 1.20 H new HETATM 0 H42 SHW A 101 7.573 8.782 6.061 1.00 1.07 H new HETATM 0 H4 SHW A 101 1.385 3.875 3.925 1.00 0.78 H new HETATM 0 H38 SHW A 101 10.212 7.191 2.428 1.00 2.30 H new HETATM 0 H37 SHW A 101 8.500 7.669 0.621 1.00 2.39 H new HETATM 0 H32 SHW A 101 9.029 11.653 3.059 1.00 2.71 H new HETATM 0 H31 SHW A 101 6.935 13.044 0.335 1.00 3.50 H new HETATM 0 H30 SHW A 101 8.587 14.316 1.760 1.00 3.46 H new HETATM 0 H3 SHW A 101 3.556 3.483 5.016 1.00 0.77 H new HETATM 0 H2A SHW A 101 2.991 5.718 4.023 1.00 0.71 H new HETATM 0 H28 SHW A 101 9.649 10.564 0.043 1.00 2.06 H new HETATM 0 H2 SHW A 101 3.876 5.268 2.579 1.00 0.71 H new