USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 646 hydrogens (35 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 THR OG1 : rot 162:sc= 0.463 USER MOD Set 1.2: A 43 MET CE :methyl -116:sc= -4.19! (180deg=-6.41!) USER MOD Single : A 1 ALA N :NH3+ -114:sc= 0.198 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.0536 X(o=-0.054,f=-0.054) USER MOD Single : A 16 ASN : amide:sc= 0.349 X(o=0.35,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -112:sc= -0.274 (180deg=-1.72!) USER MOD Single : A 30 LYS NZ :NH3+ -163:sc= 1.26 (180deg=0.677) USER MOD Single : A 31 SER OG : rot -110:sc= -1.25 USER MOD Single : A 42 SER OG : rot 180:sc= -0.0228 USER MOD Single : A 57 LYS NZ :NH3+ 155:sc= -0.19 (180deg=-1.41!) USER MOD Single : A 64 LYS NZ :NH3+ 168:sc= 2.18 (180deg=1.72) USER MOD Single : A 65 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 67 LYS NZ :NH3+ -169:sc= 1.28 (180deg=1.16) USER MOD Single : A 68 THR OG1 : rot -113:sc= 2.28 USER MOD Single : A 73 THR OG1 : rot 91:sc= 1.02 USER MOD Single : A 74 LYS NZ :NH3+ -159:sc= -0.111 (180deg=-0.784) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=-0.0079) USER MOD Single : A 80 GLN :FLIP amide:sc= -1.51 F(o=-3.3!,f=-1.5) USER MOD Single : A 101 SHW O3 : rot -61:sc= 1.27 USER MOD Single : A 101 SHW O33 : rot 116:sc= 0.274 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.848 -2.810 0.579 1.00 2.05 N ATOM 2 CA ALA A 1 -16.547 -3.199 1.106 1.00 1.60 C ATOM 3 C ALA A 1 -15.806 -3.988 0.053 1.00 1.37 C ATOM 4 O ALA A 1 -16.324 -4.193 -1.043 1.00 1.60 O ATOM 5 CB ALA A 1 -16.716 -4.040 2.367 1.00 1.97 C ATOM 0 H1 ALA A 1 -17.887 -1.776 0.479 1.00 2.05 H new ATOM 0 H2 ALA A 1 -17.993 -3.253 -0.351 1.00 2.05 H new ATOM 0 H3 ALA A 1 -18.595 -3.123 1.232 1.00 2.05 H new ATOM 0 HA ALA A 1 -15.978 -2.305 1.363 1.00 1.60 H new ATOM 0 HB1 ALA A 1 -15.735 -4.323 2.749 1.00 1.97 H new ATOM 0 HB2 ALA A 1 -17.247 -3.460 3.122 1.00 1.97 H new ATOM 0 HB3 ALA A 1 -17.287 -4.938 2.132 1.00 1.97 H new ATOM 13 N ALA A 2 -14.604 -4.411 0.368 1.00 1.02 N ATOM 14 CA ALA A 2 -13.832 -5.265 -0.490 1.00 0.88 C ATOM 15 C ALA A 2 -13.054 -6.173 0.404 1.00 0.73 C ATOM 16 O ALA A 2 -12.817 -5.824 1.559 1.00 0.88 O ATOM 17 CB ALA A 2 -12.900 -4.467 -1.391 1.00 0.88 C ATOM 0 H ALA A 2 -14.133 -4.166 1.239 1.00 1.02 H new ATOM 0 HA ALA A 2 -14.487 -5.827 -1.155 1.00 0.88 H new ATOM 0 HB1 ALA A 2 -12.334 -5.150 -2.025 1.00 0.88 H new ATOM 0 HB2 ALA A 2 -13.487 -3.794 -2.016 1.00 0.88 H new ATOM 0 HB3 ALA A 2 -12.211 -3.885 -0.778 1.00 0.88 H new ATOM 23 N THR A 3 -12.684 -7.313 -0.083 1.00 0.54 N ATOM 24 CA THR A 3 -11.979 -8.275 0.706 1.00 0.48 C ATOM 25 C THR A 3 -10.561 -7.745 1.008 1.00 0.39 C ATOM 26 O THR A 3 -9.848 -7.355 0.099 1.00 0.37 O ATOM 27 CB THR A 3 -11.904 -9.580 -0.087 1.00 0.54 C ATOM 28 OG1 THR A 3 -13.200 -9.854 -0.647 1.00 1.05 O ATOM 29 CG2 THR A 3 -11.547 -10.710 0.833 1.00 0.94 C ATOM 0 H THR A 3 -12.862 -7.606 -1.044 1.00 0.54 H new ATOM 0 HA THR A 3 -12.492 -8.451 1.652 1.00 0.48 H new ATOM 0 HB THR A 3 -11.152 -9.485 -0.871 1.00 0.54 H new ATOM 0 HG1 THR A 3 -13.165 -10.688 -1.160 1.00 1.05 H new ATOM 0 HG21 THR A 3 -11.494 -11.639 0.265 1.00 0.94 H new ATOM 0 HG22 THR A 3 -10.580 -10.512 1.295 1.00 0.94 H new ATOM 0 HG23 THR A 3 -12.307 -10.802 1.609 1.00 0.94 H new ATOM 37 N GLN A 4 -10.185 -7.719 2.284 1.00 0.39 N ATOM 38 CA GLN A 4 -8.890 -7.175 2.750 1.00 0.34 C ATOM 39 C GLN A 4 -7.705 -7.800 2.012 1.00 0.27 C ATOM 40 O GLN A 4 -6.741 -7.131 1.674 1.00 0.25 O ATOM 41 CB GLN A 4 -8.729 -7.421 4.241 1.00 0.47 C ATOM 42 CG GLN A 4 -9.768 -6.737 5.097 1.00 0.63 C ATOM 43 CD GLN A 4 -9.634 -7.122 6.550 1.00 0.81 C ATOM 44 OE1 GLN A 4 -10.250 -8.084 7.001 1.00 1.25 O ATOM 45 NE2 GLN A 4 -8.834 -6.401 7.290 1.00 1.20 N ATOM 0 H GLN A 4 -10.769 -8.076 3.040 1.00 0.39 H new ATOM 0 HA GLN A 4 -8.896 -6.105 2.541 1.00 0.34 H new ATOM 0 HB2 GLN A 4 -8.770 -8.494 4.427 1.00 0.47 H new ATOM 0 HB3 GLN A 4 -7.740 -7.082 4.549 1.00 0.47 H new ATOM 0 HG2 GLN A 4 -9.669 -5.656 4.996 1.00 0.63 H new ATOM 0 HG3 GLN A 4 -10.764 -7.000 4.741 1.00 0.63 H new ATOM 0 HE21 GLN A 4 -8.338 -5.609 6.882 1.00 1.20 H new ATOM 0 HE22 GLN A 4 -8.706 -6.631 8.275 1.00 1.20 H new ATOM 54 N GLU A 5 -7.824 -9.064 1.725 1.00 0.33 N ATOM 55 CA GLU A 5 -6.772 -9.814 1.050 1.00 0.37 C ATOM 56 C GLU A 5 -6.688 -9.426 -0.422 1.00 0.30 C ATOM 57 O GLU A 5 -5.639 -9.490 -1.027 1.00 0.32 O ATOM 58 CB GLU A 5 -7.009 -11.303 1.217 1.00 0.56 C ATOM 59 CG GLU A 5 -8.333 -11.760 0.682 1.00 0.85 C ATOM 60 CD GLU A 5 -8.676 -13.145 1.099 1.00 1.42 C ATOM 61 OE1 GLU A 5 -9.065 -13.333 2.261 1.00 2.30 O ATOM 62 OE2 GLU A 5 -8.612 -14.065 0.273 1.00 1.67 O ATOM 0 H GLU A 5 -8.651 -9.617 1.948 1.00 0.33 H new ATOM 0 HA GLU A 5 -5.814 -9.566 1.507 1.00 0.37 H new ATOM 0 HB2 GLU A 5 -6.213 -11.849 0.710 1.00 0.56 H new ATOM 0 HB3 GLU A 5 -6.946 -11.557 2.275 1.00 0.56 H new ATOM 0 HG2 GLU A 5 -9.112 -11.079 1.024 1.00 0.85 H new ATOM 0 HG3 GLU A 5 -8.318 -11.706 -0.407 1.00 0.85 H new ATOM 69 N GLU A 6 -7.804 -8.974 -0.959 1.00 0.31 N ATOM 70 CA GLU A 6 -7.888 -8.515 -2.330 1.00 0.34 C ATOM 71 C GLU A 6 -7.186 -7.179 -2.413 1.00 0.25 C ATOM 72 O GLU A 6 -6.508 -6.860 -3.389 1.00 0.27 O ATOM 73 CB GLU A 6 -9.356 -8.361 -2.709 1.00 0.47 C ATOM 74 CG GLU A 6 -9.630 -7.876 -4.109 1.00 0.57 C ATOM 75 CD GLU A 6 -11.097 -7.640 -4.326 1.00 1.19 C ATOM 76 OE1 GLU A 6 -11.876 -8.618 -4.357 1.00 1.75 O ATOM 77 OE2 GLU A 6 -11.506 -6.471 -4.477 1.00 1.92 O ATOM 0 H GLU A 6 -8.686 -8.915 -0.450 1.00 0.31 H new ATOM 0 HA GLU A 6 -7.420 -9.224 -3.013 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -9.848 -9.325 -2.577 1.00 0.47 H new ATOM 0 HB3 GLU A 6 -9.821 -7.667 -2.008 1.00 0.47 H new ATOM 0 HG2 GLU A 6 -9.080 -6.953 -4.291 1.00 0.57 H new ATOM 0 HG3 GLU A 6 -9.267 -8.610 -4.828 1.00 0.57 H new ATOM 84 N ILE A 7 -7.333 -6.427 -1.351 1.00 0.21 N ATOM 85 CA ILE A 7 -6.716 -5.148 -1.208 1.00 0.19 C ATOM 86 C ILE A 7 -5.209 -5.360 -1.118 1.00 0.18 C ATOM 87 O ILE A 7 -4.449 -4.785 -1.871 1.00 0.21 O ATOM 88 CB ILE A 7 -7.225 -4.465 0.070 1.00 0.20 C ATOM 89 CG1 ILE A 7 -8.766 -4.481 0.097 1.00 0.25 C ATOM 90 CG2 ILE A 7 -6.694 -3.049 0.147 1.00 0.26 C ATOM 91 CD1 ILE A 7 -9.398 -3.745 1.261 1.00 0.29 C ATOM 0 H ILE A 7 -7.899 -6.700 -0.548 1.00 0.21 H new ATOM 0 HA ILE A 7 -6.958 -4.512 -2.060 1.00 0.19 H new ATOM 0 HB ILE A 7 -6.863 -5.012 0.940 1.00 0.20 H new ATOM 0 HG12 ILE A 7 -9.134 -4.044 -0.831 1.00 0.25 H new ATOM 0 HG13 ILE A 7 -9.102 -5.518 0.117 1.00 0.25 H new ATOM 0 HG21 ILE A 7 -7.060 -2.572 1.056 1.00 0.26 H new ATOM 0 HG22 ILE A 7 -5.604 -3.069 0.161 1.00 0.26 H new ATOM 0 HG23 ILE A 7 -7.035 -2.485 -0.721 1.00 0.26 H new ATOM 0 HD11 ILE A 7 -10.483 -3.815 1.189 1.00 0.29 H new ATOM 0 HD12 ILE A 7 -9.067 -4.193 2.198 1.00 0.29 H new ATOM 0 HD13 ILE A 7 -9.099 -2.697 1.234 1.00 0.29 H new ATOM 103 N VAL A 8 -4.798 -6.201 -0.205 1.00 0.18 N ATOM 104 CA VAL A 8 -3.398 -6.547 -0.045 1.00 0.20 C ATOM 105 C VAL A 8 -2.797 -7.130 -1.340 1.00 0.23 C ATOM 106 O VAL A 8 -1.666 -6.816 -1.686 1.00 0.26 O ATOM 107 CB VAL A 8 -3.195 -7.480 1.167 1.00 0.23 C ATOM 108 CG1 VAL A 8 -1.779 -8.031 1.222 1.00 0.32 C ATOM 109 CG2 VAL A 8 -3.496 -6.700 2.428 1.00 0.23 C ATOM 0 H VAL A 8 -5.421 -6.670 0.453 1.00 0.18 H new ATOM 0 HA VAL A 8 -2.850 -5.627 0.158 1.00 0.20 H new ATOM 0 HB VAL A 8 -3.870 -8.331 1.073 1.00 0.23 H new ATOM 0 HG11 VAL A 8 -1.676 -8.683 2.089 1.00 0.32 H new ATOM 0 HG12 VAL A 8 -1.574 -8.599 0.314 1.00 0.32 H new ATOM 0 HG13 VAL A 8 -1.071 -7.206 1.302 1.00 0.32 H new ATOM 0 HG21 VAL A 8 -3.358 -7.344 3.296 1.00 0.23 H new ATOM 0 HG22 VAL A 8 -2.821 -5.847 2.498 1.00 0.23 H new ATOM 0 HG23 VAL A 8 -4.526 -6.346 2.400 1.00 0.23 H new ATOM 119 N ALA A 9 -3.574 -7.921 -2.067 1.00 0.24 N ATOM 120 CA ALA A 9 -3.139 -8.462 -3.357 1.00 0.28 C ATOM 121 C ALA A 9 -2.905 -7.329 -4.346 1.00 0.26 C ATOM 122 O ALA A 9 -1.939 -7.347 -5.128 1.00 0.29 O ATOM 123 CB ALA A 9 -4.172 -9.426 -3.916 1.00 0.32 C ATOM 0 H ALA A 9 -4.513 -8.206 -1.788 1.00 0.24 H new ATOM 0 HA ALA A 9 -2.207 -9.005 -3.202 1.00 0.28 H new ATOM 0 HB1 ALA A 9 -3.826 -9.814 -4.874 1.00 0.32 H new ATOM 0 HB2 ALA A 9 -4.313 -10.252 -3.219 1.00 0.32 H new ATOM 0 HB3 ALA A 9 -5.118 -8.904 -4.056 1.00 0.32 H new ATOM 129 N GLY A 10 -3.777 -6.332 -4.277 1.00 0.24 N ATOM 130 CA GLY A 10 -3.668 -5.170 -5.114 1.00 0.25 C ATOM 131 C GLY A 10 -2.464 -4.365 -4.745 1.00 0.25 C ATOM 132 O GLY A 10 -1.750 -3.886 -5.598 1.00 0.31 O ATOM 0 H GLY A 10 -4.572 -6.316 -3.639 1.00 0.24 H new ATOM 0 HA2 GLY A 10 -3.603 -5.473 -6.159 1.00 0.25 H new ATOM 0 HA3 GLY A 10 -4.565 -4.559 -5.015 1.00 0.25 H new ATOM 136 N LEU A 11 -2.244 -4.219 -3.465 1.00 0.21 N ATOM 137 CA LEU A 11 -1.069 -3.543 -2.964 1.00 0.22 C ATOM 138 C LEU A 11 0.188 -4.269 -3.419 1.00 0.23 C ATOM 139 O LEU A 11 1.087 -3.661 -3.976 1.00 0.26 O ATOM 140 CB LEU A 11 -1.104 -3.470 -1.441 1.00 0.22 C ATOM 141 CG LEU A 11 -2.201 -2.610 -0.826 1.00 0.23 C ATOM 142 CD1 LEU A 11 -2.175 -2.736 0.681 1.00 0.28 C ATOM 143 CD2 LEU A 11 -2.022 -1.155 -1.231 1.00 0.29 C ATOM 0 H LEU A 11 -2.871 -4.564 -2.738 1.00 0.21 H new ATOM 0 HA LEU A 11 -1.058 -2.529 -3.363 1.00 0.22 H new ATOM 0 HB2 LEU A 11 -1.208 -4.483 -1.053 1.00 0.22 H new ATOM 0 HB3 LEU A 11 -0.141 -3.093 -1.095 1.00 0.22 H new ATOM 0 HG LEU A 11 -3.166 -2.959 -1.194 1.00 0.23 H new ATOM 0 HD11 LEU A 11 -2.963 -2.118 1.111 1.00 0.28 H new ATOM 0 HD12 LEU A 11 -2.336 -3.777 0.962 1.00 0.28 H new ATOM 0 HD13 LEU A 11 -1.207 -2.404 1.057 1.00 0.28 H new ATOM 0 HD21 LEU A 11 -2.813 -0.553 -0.784 1.00 0.29 H new ATOM 0 HD22 LEU A 11 -1.053 -0.797 -0.883 1.00 0.29 H new ATOM 0 HD23 LEU A 11 -2.071 -1.071 -2.317 1.00 0.29 H new ATOM 155 N ALA A 12 0.200 -5.578 -3.222 1.00 0.21 N ATOM 156 CA ALA A 12 1.323 -6.441 -3.561 1.00 0.22 C ATOM 157 C ALA A 12 1.729 -6.316 -5.018 1.00 0.23 C ATOM 158 O ALA A 12 2.924 -6.234 -5.331 1.00 0.24 O ATOM 159 CB ALA A 12 0.983 -7.878 -3.243 1.00 0.24 C ATOM 0 H ALA A 12 -0.587 -6.082 -2.813 1.00 0.21 H new ATOM 0 HA ALA A 12 2.172 -6.119 -2.959 1.00 0.22 H new ATOM 0 HB1 ALA A 12 1.828 -8.517 -3.499 1.00 0.24 H new ATOM 0 HB2 ALA A 12 0.765 -7.974 -2.179 1.00 0.24 H new ATOM 0 HB3 ALA A 12 0.110 -8.182 -3.821 1.00 0.24 H new ATOM 165 N GLU A 13 0.744 -6.277 -5.907 1.00 0.24 N ATOM 166 CA GLU A 13 1.038 -6.152 -7.340 1.00 0.28 C ATOM 167 C GLU A 13 1.706 -4.822 -7.658 1.00 0.25 C ATOM 168 O GLU A 13 2.661 -4.764 -8.445 1.00 0.33 O ATOM 169 CB GLU A 13 -0.177 -6.441 -8.250 1.00 0.44 C ATOM 170 CG GLU A 13 -1.385 -5.565 -8.008 1.00 0.53 C ATOM 171 CD GLU A 13 -2.531 -5.861 -8.931 1.00 1.02 C ATOM 172 OE1 GLU A 13 -2.598 -5.277 -10.016 1.00 1.23 O ATOM 173 OE2 GLU A 13 -3.388 -6.696 -8.581 1.00 1.46 O ATOM 0 H GLU A 13 -0.248 -6.328 -5.674 1.00 0.24 H new ATOM 0 HA GLU A 13 1.755 -6.939 -7.573 1.00 0.28 H new ATOM 0 HB2 GLU A 13 0.132 -6.327 -9.289 1.00 0.44 H new ATOM 0 HB3 GLU A 13 -0.471 -7.482 -8.117 1.00 0.44 H new ATOM 0 HG2 GLU A 13 -1.716 -5.692 -6.977 1.00 0.53 H new ATOM 0 HG3 GLU A 13 -1.096 -4.520 -8.123 1.00 0.53 H new ATOM 180 N ILE A 14 1.247 -3.787 -6.999 1.00 0.23 N ATOM 181 CA ILE A 14 1.810 -2.456 -7.120 1.00 0.25 C ATOM 182 C ILE A 14 3.247 -2.471 -6.588 1.00 0.22 C ATOM 183 O ILE A 14 4.187 -2.027 -7.254 1.00 0.22 O ATOM 184 CB ILE A 14 0.975 -1.490 -6.269 1.00 0.30 C ATOM 185 CG1 ILE A 14 -0.421 -1.393 -6.836 1.00 0.33 C ATOM 186 CG2 ILE A 14 1.622 -0.118 -6.192 1.00 0.36 C ATOM 187 CD1 ILE A 14 -1.385 -0.738 -5.902 1.00 0.41 C ATOM 0 H ILE A 14 0.460 -3.842 -6.352 1.00 0.23 H new ATOM 0 HA ILE A 14 1.804 -2.140 -8.163 1.00 0.25 H new ATOM 0 HB ILE A 14 0.922 -1.881 -5.253 1.00 0.30 H new ATOM 0 HG12 ILE A 14 -0.390 -0.832 -7.770 1.00 0.33 H new ATOM 0 HG13 ILE A 14 -0.780 -2.394 -7.077 1.00 0.33 H new ATOM 0 HG21 ILE A 14 1.005 0.542 -5.582 1.00 0.36 H new ATOM 0 HG22 ILE A 14 2.611 -0.207 -5.743 1.00 0.36 H new ATOM 0 HG23 ILE A 14 1.715 0.297 -7.195 1.00 0.36 H new ATOM 0 HD11 ILE A 14 -2.371 -0.698 -6.366 1.00 0.41 H new ATOM 0 HD12 ILE A 14 -1.442 -1.312 -4.977 1.00 0.41 H new ATOM 0 HD13 ILE A 14 -1.046 0.274 -5.681 1.00 0.41 H new ATOM 199 N VAL A 15 3.391 -2.980 -5.376 1.00 0.21 N ATOM 200 CA VAL A 15 4.671 -3.084 -4.692 1.00 0.19 C ATOM 201 C VAL A 15 5.686 -3.839 -5.537 1.00 0.18 C ATOM 202 O VAL A 15 6.799 -3.387 -5.697 1.00 0.22 O ATOM 203 CB VAL A 15 4.521 -3.772 -3.306 1.00 0.22 C ATOM 204 CG1 VAL A 15 5.869 -3.974 -2.627 1.00 0.23 C ATOM 205 CG2 VAL A 15 3.627 -2.953 -2.412 1.00 0.29 C ATOM 0 H VAL A 15 2.608 -3.339 -4.829 1.00 0.21 H new ATOM 0 HA VAL A 15 5.033 -2.068 -4.535 1.00 0.19 H new ATOM 0 HB VAL A 15 4.075 -4.752 -3.476 1.00 0.22 H new ATOM 0 HG11 VAL A 15 5.721 -4.457 -1.661 1.00 0.23 H new ATOM 0 HG12 VAL A 15 6.502 -4.602 -3.254 1.00 0.23 H new ATOM 0 HG13 VAL A 15 6.350 -3.007 -2.479 1.00 0.23 H new ATOM 0 HG21 VAL A 15 3.530 -3.446 -1.445 1.00 0.29 H new ATOM 0 HG22 VAL A 15 4.060 -1.962 -2.273 1.00 0.29 H new ATOM 0 HG23 VAL A 15 2.643 -2.857 -2.871 1.00 0.29 H new ATOM 215 N ASN A 16 5.309 -4.961 -6.077 1.00 0.17 N ATOM 216 CA ASN A 16 6.238 -5.749 -6.886 1.00 0.19 C ATOM 217 C ASN A 16 6.668 -4.989 -8.138 1.00 0.22 C ATOM 218 O ASN A 16 7.799 -5.136 -8.613 1.00 0.27 O ATOM 219 CB ASN A 16 5.637 -7.088 -7.269 1.00 0.23 C ATOM 220 CG ASN A 16 6.671 -8.020 -7.873 1.00 0.31 C ATOM 221 OD1 ASN A 16 6.854 -8.082 -9.092 1.00 0.64 O ATOM 222 ND2 ASN A 16 7.388 -8.707 -7.022 1.00 0.29 N ATOM 0 H ASN A 16 4.376 -5.362 -5.983 1.00 0.17 H new ATOM 0 HA ASN A 16 7.121 -5.930 -6.274 1.00 0.19 H new ATOM 0 HB2 ASN A 16 5.199 -7.555 -6.387 1.00 0.23 H new ATOM 0 HB3 ASN A 16 4.828 -6.932 -7.983 1.00 0.23 H new ATOM 0 HD21 ASN A 16 8.129 -9.321 -7.359 1.00 0.29 H new ATOM 0 HD22 ASN A 16 7.206 -8.628 -6.021 1.00 0.29 H new ATOM 229 N GLU A 17 5.788 -4.156 -8.635 1.00 0.23 N ATOM 230 CA GLU A 17 6.058 -3.372 -9.818 1.00 0.29 C ATOM 231 C GLU A 17 6.982 -2.182 -9.488 1.00 0.30 C ATOM 232 O GLU A 17 7.967 -1.931 -10.186 1.00 0.44 O ATOM 233 CB GLU A 17 4.740 -2.854 -10.401 1.00 0.38 C ATOM 234 CG GLU A 17 4.877 -2.135 -11.729 1.00 0.63 C ATOM 235 CD GLU A 17 5.345 -3.044 -12.830 1.00 1.21 C ATOM 236 OE1 GLU A 17 4.505 -3.669 -13.502 1.00 1.48 O ATOM 237 OE2 GLU A 17 6.569 -3.153 -13.039 1.00 2.00 O ATOM 0 H GLU A 17 4.864 -4.001 -8.232 1.00 0.23 H new ATOM 0 HA GLU A 17 6.560 -4.007 -10.548 1.00 0.29 H new ATOM 0 HB2 GLU A 17 4.058 -3.695 -10.527 1.00 0.38 H new ATOM 0 HB3 GLU A 17 4.281 -2.176 -9.681 1.00 0.38 H new ATOM 0 HG2 GLU A 17 3.916 -1.701 -12.004 1.00 0.63 H new ATOM 0 HG3 GLU A 17 5.580 -1.309 -11.621 1.00 0.63 H new ATOM 244 N ILE A 18 6.665 -1.468 -8.431 1.00 0.23 N ATOM 245 CA ILE A 18 7.389 -0.249 -8.086 1.00 0.25 C ATOM 246 C ILE A 18 8.532 -0.503 -7.083 1.00 0.25 C ATOM 247 O ILE A 18 9.671 -0.150 -7.338 1.00 0.28 O ATOM 248 CB ILE A 18 6.399 0.772 -7.486 1.00 0.25 C ATOM 249 CG1 ILE A 18 5.268 1.031 -8.478 1.00 0.27 C ATOM 250 CG2 ILE A 18 7.121 2.073 -7.191 1.00 0.28 C ATOM 251 CD1 ILE A 18 4.106 1.799 -7.924 1.00 0.28 C ATOM 0 H ILE A 18 5.909 -1.706 -7.789 1.00 0.23 H new ATOM 0 HA ILE A 18 7.840 0.137 -9.000 1.00 0.25 H new ATOM 0 HB ILE A 18 5.986 0.371 -6.560 1.00 0.25 H new ATOM 0 HG12 ILE A 18 5.671 1.576 -9.332 1.00 0.27 H new ATOM 0 HG13 ILE A 18 4.906 0.073 -8.853 1.00 0.27 H new ATOM 0 HG21 ILE A 18 6.419 2.791 -6.768 1.00 0.28 H new ATOM 0 HG22 ILE A 18 7.926 1.889 -6.479 1.00 0.28 H new ATOM 0 HG23 ILE A 18 7.538 2.475 -8.114 1.00 0.28 H new ATOM 0 HD11 ILE A 18 3.354 1.933 -8.702 1.00 0.28 H new ATOM 0 HD12 ILE A 18 3.671 1.249 -7.090 1.00 0.28 H new ATOM 0 HD13 ILE A 18 4.447 2.774 -7.577 1.00 0.28 H new ATOM 263 N ALA A 19 8.219 -1.122 -5.966 1.00 0.23 N ATOM 264 CA ALA A 19 9.199 -1.377 -4.907 1.00 0.26 C ATOM 265 C ALA A 19 10.119 -2.518 -5.297 1.00 0.26 C ATOM 266 O ALA A 19 11.276 -2.566 -4.880 1.00 0.34 O ATOM 267 CB ALA A 19 8.477 -1.742 -3.630 1.00 0.28 C ATOM 0 H ALA A 19 7.282 -1.466 -5.756 1.00 0.23 H new ATOM 0 HA ALA A 19 9.793 -0.475 -4.758 1.00 0.26 H new ATOM 0 HB1 ALA A 19 9.205 -1.932 -2.842 1.00 0.28 H new ATOM 0 HB2 ALA A 19 7.826 -0.920 -3.332 1.00 0.28 H new ATOM 0 HB3 ALA A 19 7.878 -2.638 -3.794 1.00 0.28 H new ATOM 273 N GLY A 20 9.575 -3.442 -6.072 1.00 0.23 N ATOM 274 CA GLY A 20 10.326 -4.591 -6.531 1.00 0.26 C ATOM 275 C GLY A 20 10.375 -5.678 -5.490 1.00 0.29 C ATOM 276 O GLY A 20 11.252 -6.542 -5.512 1.00 0.46 O ATOM 0 H GLY A 20 8.608 -3.415 -6.397 1.00 0.23 H new ATOM 0 HA2 GLY A 20 9.873 -4.981 -7.443 1.00 0.26 H new ATOM 0 HA3 GLY A 20 11.341 -4.284 -6.785 1.00 0.26 H new ATOM 280 N ILE A 21 9.427 -5.649 -4.591 1.00 0.27 N ATOM 281 CA ILE A 21 9.394 -6.582 -3.490 1.00 0.30 C ATOM 282 C ILE A 21 8.380 -7.701 -3.761 1.00 0.28 C ATOM 283 O ILE A 21 7.312 -7.438 -4.327 1.00 0.28 O ATOM 284 CB ILE A 21 9.050 -5.842 -2.153 1.00 0.32 C ATOM 285 CG1 ILE A 21 10.089 -4.743 -1.855 1.00 0.37 C ATOM 286 CG2 ILE A 21 8.941 -6.808 -0.977 1.00 0.36 C ATOM 287 CD1 ILE A 21 11.520 -5.246 -1.748 1.00 0.42 C ATOM 0 H ILE A 21 8.657 -4.981 -4.599 1.00 0.27 H new ATOM 0 HA ILE A 21 10.382 -7.031 -3.391 1.00 0.30 H new ATOM 0 HB ILE A 21 8.074 -5.376 -2.284 1.00 0.32 H new ATOM 0 HG12 ILE A 21 10.039 -3.990 -2.641 1.00 0.37 H new ATOM 0 HG13 ILE A 21 9.820 -4.248 -0.922 1.00 0.37 H new ATOM 0 HG21 ILE A 21 8.701 -6.252 -0.071 1.00 0.36 H new ATOM 0 HG22 ILE A 21 8.154 -7.535 -1.175 1.00 0.36 H new ATOM 0 HG23 ILE A 21 9.890 -7.328 -0.844 1.00 0.36 H new ATOM 0 HD11 ILE A 21 12.185 -4.409 -1.537 1.00 0.42 H new ATOM 0 HD12 ILE A 21 11.590 -5.977 -0.942 1.00 0.42 H new ATOM 0 HD13 ILE A 21 11.812 -5.714 -2.688 1.00 0.42 H new ATOM 299 N PRO A 22 8.770 -8.969 -3.457 1.00 0.31 N ATOM 300 CA PRO A 22 7.926 -10.161 -3.511 1.00 0.34 C ATOM 301 C PRO A 22 6.481 -9.920 -3.170 1.00 0.30 C ATOM 302 O PRO A 22 6.145 -9.440 -2.076 1.00 0.28 O ATOM 303 CB PRO A 22 8.575 -11.087 -2.470 1.00 0.39 C ATOM 304 CG PRO A 22 9.844 -10.400 -2.048 1.00 0.41 C ATOM 305 CD PRO A 22 10.115 -9.368 -3.085 1.00 0.36 C ATOM 0 HA PRO A 22 7.884 -10.563 -4.523 1.00 0.34 H new ATOM 0 HB2 PRO A 22 7.913 -11.243 -1.618 1.00 0.39 H new ATOM 0 HB3 PRO A 22 8.784 -12.068 -2.896 1.00 0.39 H new ATOM 0 HG2 PRO A 22 9.733 -9.945 -1.064 1.00 0.41 H new ATOM 0 HG3 PRO A 22 10.668 -11.110 -1.979 1.00 0.41 H new ATOM 0 HD2 PRO A 22 10.696 -8.534 -2.691 1.00 0.36 H new ATOM 0 HD3 PRO A 22 10.671 -9.773 -3.931 1.00 0.36 H new ATOM 313 N VAL A 23 5.632 -10.298 -4.115 1.00 0.31 N ATOM 314 CA VAL A 23 4.196 -10.163 -4.012 1.00 0.29 C ATOM 315 C VAL A 23 3.708 -10.868 -2.759 1.00 0.29 C ATOM 316 O VAL A 23 2.838 -10.372 -2.047 1.00 0.42 O ATOM 317 CB VAL A 23 3.503 -10.801 -5.256 1.00 0.36 C ATOM 318 CG1 VAL A 23 1.990 -10.679 -5.191 1.00 0.69 C ATOM 319 CG2 VAL A 23 4.025 -10.186 -6.541 1.00 0.41 C ATOM 0 H VAL A 23 5.936 -10.717 -4.994 1.00 0.31 H new ATOM 0 HA VAL A 23 3.946 -9.103 -3.965 1.00 0.29 H new ATOM 0 HB VAL A 23 3.750 -11.863 -5.248 1.00 0.36 H new ATOM 0 HG11 VAL A 23 1.550 -11.136 -6.077 1.00 0.69 H new ATOM 0 HG12 VAL A 23 1.622 -11.187 -4.300 1.00 0.69 H new ATOM 0 HG13 VAL A 23 1.711 -9.626 -5.150 1.00 0.69 H new ATOM 0 HG21 VAL A 23 3.527 -10.647 -7.394 1.00 0.41 H new ATOM 0 HG22 VAL A 23 3.824 -9.115 -6.539 1.00 0.41 H new ATOM 0 HG23 VAL A 23 5.100 -10.354 -6.614 1.00 0.41 H new ATOM 329 N GLU A 24 4.309 -11.997 -2.462 1.00 0.31 N ATOM 330 CA GLU A 24 3.872 -12.763 -1.349 1.00 0.36 C ATOM 331 C GLU A 24 4.677 -12.546 -0.073 1.00 0.35 C ATOM 332 O GLU A 24 4.403 -13.153 0.971 1.00 0.48 O ATOM 333 CB GLU A 24 3.595 -14.218 -1.703 1.00 0.55 C ATOM 334 CG GLU A 24 2.393 -14.344 -2.631 1.00 1.41 C ATOM 335 CD GLU A 24 2.042 -15.752 -3.000 1.00 1.82 C ATOM 336 OE1 GLU A 24 1.592 -16.515 -2.128 1.00 2.34 O ATOM 337 OE2 GLU A 24 2.148 -16.113 -4.192 1.00 2.01 O ATOM 0 H GLU A 24 5.095 -12.392 -2.979 1.00 0.31 H new ATOM 0 HA GLU A 24 2.897 -12.355 -1.082 1.00 0.36 H new ATOM 0 HB2 GLU A 24 4.473 -14.651 -2.181 1.00 0.55 H new ATOM 0 HB3 GLU A 24 3.415 -14.788 -0.792 1.00 0.55 H new ATOM 0 HG2 GLU A 24 1.530 -13.881 -2.153 1.00 1.41 H new ATOM 0 HG3 GLU A 24 2.593 -13.781 -3.543 1.00 1.41 H new ATOM 344 N ASP A 25 5.641 -11.652 -0.126 1.00 0.30 N ATOM 345 CA ASP A 25 6.304 -11.252 1.104 1.00 0.32 C ATOM 346 C ASP A 25 5.492 -10.142 1.697 1.00 0.29 C ATOM 347 O ASP A 25 5.494 -9.921 2.891 1.00 0.32 O ATOM 348 CB ASP A 25 7.739 -10.803 0.902 1.00 0.38 C ATOM 349 CG ASP A 25 8.434 -10.543 2.223 1.00 0.46 C ATOM 350 OD1 ASP A 25 8.404 -11.418 3.111 1.00 0.69 O ATOM 351 OD2 ASP A 25 9.079 -9.502 2.376 1.00 0.53 O ATOM 0 H ASP A 25 5.978 -11.199 -0.976 1.00 0.30 H new ATOM 0 HA ASP A 25 6.363 -12.116 1.766 1.00 0.32 H new ATOM 0 HB2 ASP A 25 8.285 -11.566 0.347 1.00 0.38 H new ATOM 0 HB3 ASP A 25 7.755 -9.896 0.297 1.00 0.38 H new ATOM 356 N VAL A 26 4.739 -9.490 0.820 1.00 0.27 N ATOM 357 CA VAL A 26 3.799 -8.437 1.154 1.00 0.27 C ATOM 358 C VAL A 26 2.587 -9.034 1.910 1.00 0.29 C ATOM 359 O VAL A 26 1.526 -9.332 1.349 1.00 0.37 O ATOM 360 CB VAL A 26 3.391 -7.640 -0.148 1.00 0.29 C ATOM 361 CG1 VAL A 26 2.185 -6.730 0.049 1.00 0.40 C ATOM 362 CG2 VAL A 26 4.567 -6.792 -0.599 1.00 0.38 C ATOM 0 H VAL A 26 4.770 -9.690 -0.180 1.00 0.27 H new ATOM 0 HA VAL A 26 4.265 -7.716 1.826 1.00 0.27 H new ATOM 0 HB VAL A 26 3.116 -8.383 -0.897 1.00 0.29 H new ATOM 0 HG11 VAL A 26 1.962 -6.215 -0.885 1.00 0.40 H new ATOM 0 HG12 VAL A 26 1.324 -7.327 0.349 1.00 0.40 H new ATOM 0 HG13 VAL A 26 2.406 -5.996 0.824 1.00 0.40 H new ATOM 0 HG21 VAL A 26 4.293 -6.239 -1.497 1.00 0.38 H new ATOM 0 HG22 VAL A 26 4.834 -6.091 0.192 1.00 0.38 H new ATOM 0 HG23 VAL A 26 5.419 -7.437 -0.815 1.00 0.38 H new ATOM 372 N LYS A 27 2.853 -9.370 3.149 1.00 0.33 N ATOM 373 CA LYS A 27 1.866 -9.860 4.074 1.00 0.38 C ATOM 374 C LYS A 27 1.513 -8.697 4.934 1.00 0.43 C ATOM 375 O LYS A 27 2.181 -7.702 4.868 1.00 0.98 O ATOM 376 CB LYS A 27 2.448 -10.942 4.954 1.00 0.57 C ATOM 377 CG LYS A 27 3.260 -11.961 4.198 1.00 0.47 C ATOM 378 CD LYS A 27 3.787 -13.033 5.115 1.00 0.96 C ATOM 379 CE LYS A 27 4.492 -14.116 4.335 1.00 1.16 C ATOM 380 NZ LYS A 27 5.691 -13.611 3.609 1.00 1.67 N ATOM 0 H LYS A 27 3.789 -9.308 3.550 1.00 0.33 H new ATOM 0 HA LYS A 27 1.010 -10.276 3.543 1.00 0.38 H new ATOM 0 HB2 LYS A 27 3.077 -10.481 5.715 1.00 0.57 H new ATOM 0 HB3 LYS A 27 1.637 -11.450 5.476 1.00 0.57 H new ATOM 0 HG2 LYS A 27 2.645 -12.415 3.421 1.00 0.47 H new ATOM 0 HG3 LYS A 27 4.093 -11.467 3.697 1.00 0.47 H new ATOM 0 HD2 LYS A 27 4.476 -12.593 5.836 1.00 0.96 H new ATOM 0 HD3 LYS A 27 2.964 -13.467 5.683 1.00 0.96 H new ATOM 0 HE2 LYS A 27 4.793 -14.912 5.016 1.00 1.16 H new ATOM 0 HE3 LYS A 27 3.797 -14.555 3.619 1.00 1.16 H new ATOM 0 HZ1 LYS A 27 5.516 -13.645 2.584 1.00 1.67 H new ATOM 0 HZ2 LYS A 27 5.882 -12.630 3.895 1.00 1.67 H new ATOM 0 HZ3 LYS A 27 6.513 -14.205 3.840 1.00 1.67 H new ATOM 394 N LEU A 28 0.598 -8.857 5.829 1.00 0.37 N ATOM 395 CA LEU A 28 0.044 -7.692 6.577 1.00 0.37 C ATOM 396 C LEU A 28 0.900 -7.169 7.700 1.00 0.41 C ATOM 397 O LEU A 28 0.572 -6.166 8.316 1.00 0.55 O ATOM 398 CB LEU A 28 -1.402 -7.872 7.030 1.00 0.51 C ATOM 399 CG LEU A 28 -2.497 -7.694 5.981 1.00 0.47 C ATOM 400 CD1 LEU A 28 -2.473 -8.788 4.939 1.00 1.08 C ATOM 401 CD2 LEU A 28 -3.846 -7.615 6.650 1.00 0.99 C ATOM 0 H LEU A 28 0.197 -9.759 6.086 1.00 0.37 H new ATOM 0 HA LEU A 28 0.055 -6.914 5.814 1.00 0.37 H new ATOM 0 HB2 LEU A 28 -1.500 -8.872 7.452 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -1.592 -7.165 7.838 1.00 0.51 H new ATOM 0 HG LEU A 28 -2.305 -6.758 5.457 1.00 0.47 H new ATOM 0 HD11 LEU A 28 -3.270 -8.618 4.215 1.00 1.08 H new ATOM 0 HD12 LEU A 28 -1.511 -8.782 4.427 1.00 1.08 H new ATOM 0 HD13 LEU A 28 -2.621 -9.754 5.422 1.00 1.08 H new ATOM 0 HD21 LEU A 28 -4.620 -7.488 5.894 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -4.030 -8.534 7.207 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -3.864 -6.766 7.334 1.00 0.99 H new ATOM 413 N ASP A 29 2.014 -7.765 7.895 1.00 0.41 N ATOM 414 CA ASP A 29 2.904 -7.362 8.954 1.00 0.51 C ATOM 415 C ASP A 29 4.047 -6.617 8.367 1.00 0.45 C ATOM 416 O ASP A 29 5.052 -6.356 9.027 1.00 0.63 O ATOM 417 CB ASP A 29 3.457 -8.564 9.652 1.00 0.66 C ATOM 418 CG ASP A 29 2.430 -9.405 10.332 1.00 1.43 C ATOM 419 OD1 ASP A 29 1.990 -9.033 11.428 1.00 1.81 O ATOM 420 OD2 ASP A 29 2.047 -10.472 9.776 1.00 2.11 O ATOM 0 H ASP A 29 2.350 -8.548 7.334 1.00 0.41 H new ATOM 0 HA ASP A 29 2.349 -6.744 9.660 1.00 0.51 H new ATOM 0 HB2 ASP A 29 3.990 -9.178 8.926 1.00 0.66 H new ATOM 0 HB3 ASP A 29 4.189 -8.236 10.391 1.00 0.66 H new ATOM 425 N LYS A 30 3.905 -6.297 7.124 1.00 0.31 N ATOM 426 CA LYS A 30 4.952 -5.683 6.391 1.00 0.30 C ATOM 427 C LYS A 30 4.803 -4.192 6.316 1.00 0.28 C ATOM 428 O LYS A 30 3.870 -3.673 5.677 1.00 0.35 O ATOM 429 CB LYS A 30 5.014 -6.261 4.995 1.00 0.33 C ATOM 430 CG LYS A 30 5.403 -7.723 4.958 1.00 0.37 C ATOM 431 CD LYS A 30 6.787 -7.958 5.533 1.00 0.38 C ATOM 432 CE LYS A 30 7.150 -9.437 5.526 1.00 0.48 C ATOM 433 NZ LYS A 30 8.436 -9.701 6.194 1.00 1.02 N ATOM 0 H LYS A 30 3.052 -6.457 6.588 1.00 0.31 H new ATOM 0 HA LYS A 30 5.881 -5.891 6.923 1.00 0.30 H new ATOM 0 HB2 LYS A 30 4.041 -6.141 4.518 1.00 0.33 H new ATOM 0 HB3 LYS A 30 5.731 -5.689 4.406 1.00 0.33 H new ATOM 0 HG2 LYS A 30 4.673 -8.307 5.519 1.00 0.37 H new ATOM 0 HG3 LYS A 30 5.373 -8.080 3.929 1.00 0.37 H new ATOM 0 HD2 LYS A 30 7.522 -7.399 4.954 1.00 0.38 H new ATOM 0 HD3 LYS A 30 6.828 -7.577 6.553 1.00 0.38 H new ATOM 0 HE2 LYS A 30 6.362 -10.004 6.022 1.00 0.48 H new ATOM 0 HE3 LYS A 30 7.198 -9.792 4.497 1.00 0.48 H new ATOM 0 HZ1 LYS A 30 8.781 -10.644 5.922 1.00 1.02 H new ATOM 0 HZ2 LYS A 30 9.130 -8.982 5.907 1.00 1.02 H new ATOM 0 HZ3 LYS A 30 8.306 -9.664 7.225 1.00 1.02 H new ATOM 447 N SER A 31 5.666 -3.497 6.973 1.00 0.26 N ATOM 448 CA SER A 31 5.723 -2.112 6.822 1.00 0.28 C ATOM 449 C SER A 31 6.616 -1.843 5.615 1.00 0.43 C ATOM 450 O SER A 31 7.786 -2.255 5.616 1.00 1.05 O ATOM 451 CB SER A 31 6.300 -1.519 8.080 1.00 0.28 C ATOM 452 OG SER A 31 5.517 -1.864 9.214 1.00 1.16 O ATOM 0 H SER A 31 6.345 -3.887 7.626 1.00 0.26 H new ATOM 0 HA SER A 31 4.742 -1.665 6.661 1.00 0.28 H new ATOM 0 HB2 SER A 31 7.321 -1.874 8.218 1.00 0.28 H new ATOM 0 HB3 SER A 31 6.350 -0.434 7.985 1.00 0.28 H new ATOM 0 HG SER A 31 5.054 -1.067 9.546 1.00 1.16 H new ATOM 458 N PHE A 32 6.016 -1.292 4.552 1.00 0.26 N ATOM 459 CA PHE A 32 6.702 -0.938 3.290 1.00 0.25 C ATOM 460 C PHE A 32 8.153 -0.471 3.481 1.00 0.26 C ATOM 461 O PHE A 32 9.088 -1.262 3.324 1.00 0.32 O ATOM 462 CB PHE A 32 5.928 0.125 2.534 1.00 0.32 C ATOM 463 CG PHE A 32 4.572 -0.282 2.077 1.00 0.26 C ATOM 464 CD1 PHE A 32 4.418 -1.093 0.977 1.00 0.33 C ATOM 465 CD2 PHE A 32 3.448 0.140 2.753 1.00 0.26 C ATOM 466 CE1 PHE A 32 3.165 -1.482 0.563 1.00 0.36 C ATOM 467 CE2 PHE A 32 2.196 -0.242 2.337 1.00 0.28 C ATOM 468 CZ PHE A 32 2.053 -1.019 1.213 1.00 0.32 C ATOM 0 H PHE A 32 5.020 -1.073 4.539 1.00 0.26 H new ATOM 0 HA PHE A 32 6.738 -1.862 2.712 1.00 0.25 H new ATOM 0 HB2 PHE A 32 5.830 1.003 3.172 1.00 0.32 H new ATOM 0 HB3 PHE A 32 6.512 0.427 1.664 1.00 0.32 H new ATOM 0 HD1 PHE A 32 5.289 -1.428 0.433 1.00 0.33 H new ATOM 0 HD2 PHE A 32 3.552 0.777 3.619 1.00 0.26 H new ATOM 0 HE1 PHE A 32 3.059 -2.154 -0.276 1.00 0.36 H new ATOM 0 HE2 PHE A 32 1.324 0.068 2.893 1.00 0.28 H new ATOM 0 HZ PHE A 32 1.068 -1.263 0.844 1.00 0.32 H new ATOM 478 N THR A 33 8.358 0.774 3.801 1.00 0.27 N ATOM 479 CA THR A 33 9.694 1.246 4.070 1.00 0.31 C ATOM 480 C THR A 33 10.138 0.993 5.515 1.00 0.33 C ATOM 481 O THR A 33 10.266 1.914 6.323 1.00 0.47 O ATOM 482 CB THR A 33 9.870 2.700 3.648 1.00 0.37 C ATOM 483 OG1 THR A 33 8.642 3.417 3.858 1.00 0.47 O ATOM 484 CG2 THR A 33 10.265 2.756 2.191 1.00 0.39 C ATOM 0 H THR A 33 7.626 1.480 3.883 1.00 0.27 H new ATOM 0 HA THR A 33 10.366 0.651 3.452 1.00 0.31 H new ATOM 0 HB THR A 33 10.654 3.163 4.247 1.00 0.37 H new ATOM 0 HG1 THR A 33 8.822 4.380 3.864 1.00 0.47 H new ATOM 0 HG21 THR A 33 10.391 3.795 1.888 1.00 0.39 H new ATOM 0 HG22 THR A 33 11.203 2.220 2.047 1.00 0.39 H new ATOM 0 HG23 THR A 33 9.486 2.293 1.585 1.00 0.39 H new ATOM 492 N ASP A 34 10.256 -0.287 5.832 1.00 0.34 N ATOM 493 CA ASP A 34 10.706 -0.777 7.128 1.00 0.39 C ATOM 494 C ASP A 34 11.145 -2.223 6.997 1.00 0.42 C ATOM 495 O ASP A 34 12.317 -2.548 7.200 1.00 0.57 O ATOM 496 CB ASP A 34 9.598 -0.655 8.182 1.00 0.43 C ATOM 497 CG ASP A 34 9.905 -1.394 9.479 1.00 0.59 C ATOM 498 OD1 ASP A 34 10.773 -0.936 10.258 1.00 0.72 O ATOM 499 OD2 ASP A 34 9.282 -2.454 9.741 1.00 0.73 O ATOM 0 H ASP A 34 10.035 -1.036 5.176 1.00 0.34 H new ATOM 0 HA ASP A 34 11.548 -0.167 7.456 1.00 0.39 H new ATOM 0 HB2 ASP A 34 9.434 0.399 8.405 1.00 0.43 H new ATOM 0 HB3 ASP A 34 8.668 -1.041 7.765 1.00 0.43 H new ATOM 504 N ASP A 35 10.213 -3.077 6.617 1.00 0.36 N ATOM 505 CA ASP A 35 10.493 -4.500 6.473 1.00 0.43 C ATOM 506 C ASP A 35 10.865 -4.789 5.039 1.00 0.44 C ATOM 507 O ASP A 35 11.958 -5.277 4.751 1.00 0.58 O ATOM 508 CB ASP A 35 9.264 -5.352 6.833 1.00 0.48 C ATOM 509 CG ASP A 35 9.617 -6.817 7.025 1.00 0.95 C ATOM 510 OD1 ASP A 35 9.966 -7.496 6.022 1.00 1.34 O ATOM 511 OD2 ASP A 35 9.572 -7.321 8.175 1.00 1.46 O ATOM 0 H ASP A 35 9.252 -2.812 6.401 1.00 0.36 H new ATOM 0 HA ASP A 35 11.309 -4.753 7.150 1.00 0.43 H new ATOM 0 HB2 ASP A 35 8.812 -4.966 7.747 1.00 0.48 H new ATOM 0 HB3 ASP A 35 8.517 -5.260 6.044 1.00 0.48 H new ATOM 516 N LEU A 36 9.941 -4.447 4.138 1.00 0.36 N ATOM 517 CA LEU A 36 10.096 -4.697 2.704 1.00 0.39 C ATOM 518 C LEU A 36 11.273 -3.910 2.165 1.00 0.46 C ATOM 519 O LEU A 36 12.083 -4.422 1.392 1.00 0.58 O ATOM 520 CB LEU A 36 8.824 -4.270 1.959 1.00 0.35 C ATOM 521 CG LEU A 36 7.511 -4.911 2.413 1.00 0.33 C ATOM 522 CD1 LEU A 36 6.346 -4.316 1.643 1.00 0.35 C ATOM 523 CD2 LEU A 36 7.553 -6.423 2.232 1.00 0.34 C ATOM 0 H LEU A 36 9.063 -3.988 4.383 1.00 0.36 H new ATOM 0 HA LEU A 36 10.270 -5.762 2.552 1.00 0.39 H new ATOM 0 HB2 LEU A 36 8.724 -3.188 2.050 1.00 0.35 H new ATOM 0 HB3 LEU A 36 8.961 -4.489 0.900 1.00 0.35 H new ATOM 0 HG LEU A 36 7.375 -4.702 3.474 1.00 0.33 H new ATOM 0 HD11 LEU A 36 5.417 -4.779 1.974 1.00 0.35 H new ATOM 0 HD12 LEU A 36 6.301 -3.242 1.824 1.00 0.35 H new ATOM 0 HD13 LEU A 36 6.483 -4.499 0.577 1.00 0.35 H new ATOM 0 HD21 LEU A 36 6.608 -6.855 2.562 1.00 0.34 H new ATOM 0 HD22 LEU A 36 7.712 -6.659 1.180 1.00 0.34 H new ATOM 0 HD23 LEU A 36 8.368 -6.838 2.825 1.00 0.34 H new ATOM 535 N ASP A 37 11.328 -2.653 2.590 1.00 0.41 N ATOM 536 CA ASP A 37 12.359 -1.693 2.234 1.00 0.52 C ATOM 537 C ASP A 37 12.174 -1.297 0.779 1.00 0.63 C ATOM 538 O ASP A 37 12.751 -1.877 -0.146 1.00 0.85 O ATOM 539 CB ASP A 37 13.778 -2.214 2.525 1.00 0.75 C ATOM 540 CG ASP A 37 14.806 -1.123 2.581 1.00 0.91 C ATOM 541 OD1 ASP A 37 15.249 -0.620 1.516 1.00 1.14 O ATOM 542 OD2 ASP A 37 15.197 -0.742 3.701 1.00 1.02 O ATOM 0 H ASP A 37 10.625 -2.262 3.218 1.00 0.41 H new ATOM 0 HA ASP A 37 12.251 -0.808 2.861 1.00 0.52 H new ATOM 0 HB2 ASP A 37 13.774 -2.750 3.474 1.00 0.75 H new ATOM 0 HB3 ASP A 37 14.060 -2.932 1.755 1.00 0.75 H new ATOM 547 N VAL A 38 11.277 -0.368 0.587 1.00 0.56 N ATOM 548 CA VAL A 38 10.884 0.084 -0.724 1.00 0.80 C ATOM 549 C VAL A 38 11.892 1.095 -1.262 1.00 0.70 C ATOM 550 O VAL A 38 12.874 0.721 -1.883 1.00 0.96 O ATOM 551 CB VAL A 38 9.421 0.672 -0.678 1.00 1.06 C ATOM 552 CG1 VAL A 38 8.963 1.223 -2.028 1.00 0.89 C ATOM 553 CG2 VAL A 38 8.450 -0.400 -0.202 1.00 1.79 C ATOM 0 H VAL A 38 10.790 0.105 1.348 1.00 0.56 H new ATOM 0 HA VAL A 38 10.877 -0.762 -1.411 1.00 0.80 H new ATOM 0 HB VAL A 38 9.433 1.508 0.022 1.00 1.06 H new ATOM 0 HG11 VAL A 38 7.950 1.614 -1.936 1.00 0.89 H new ATOM 0 HG12 VAL A 38 9.634 2.023 -2.341 1.00 0.89 H new ATOM 0 HG13 VAL A 38 8.978 0.425 -2.771 1.00 0.89 H new ATOM 0 HG21 VAL A 38 7.441 0.011 -0.172 1.00 1.79 H new ATOM 0 HG22 VAL A 38 8.477 -1.246 -0.889 1.00 1.79 H new ATOM 0 HG23 VAL A 38 8.736 -0.733 0.796 1.00 1.79 H new ATOM 563 N ASP A 39 11.641 2.331 -0.977 1.00 0.50 N ATOM 564 CA ASP A 39 12.412 3.486 -1.405 1.00 0.50 C ATOM 565 C ASP A 39 11.585 4.659 -0.958 1.00 0.53 C ATOM 566 O ASP A 39 10.524 4.460 -0.364 1.00 0.78 O ATOM 567 CB ASP A 39 12.567 3.533 -2.940 1.00 0.56 C ATOM 568 CG ASP A 39 13.478 4.632 -3.453 1.00 0.66 C ATOM 569 OD1 ASP A 39 14.710 4.438 -3.429 1.00 0.79 O ATOM 570 OD2 ASP A 39 12.995 5.670 -3.918 1.00 0.69 O ATOM 0 H ASP A 39 10.841 2.594 -0.401 1.00 0.50 H new ATOM 0 HA ASP A 39 13.420 3.470 -0.991 1.00 0.50 H new ATOM 0 HB2 ASP A 39 12.952 2.572 -3.282 1.00 0.56 H new ATOM 0 HB3 ASP A 39 11.581 3.659 -3.387 1.00 0.56 H new ATOM 575 N SER A 40 11.972 5.816 -1.301 1.00 0.59 N ATOM 576 CA SER A 40 11.323 6.976 -0.840 1.00 0.68 C ATOM 577 C SER A 40 10.421 7.511 -1.950 1.00 0.64 C ATOM 578 O SER A 40 9.281 7.901 -1.716 1.00 0.71 O ATOM 579 CB SER A 40 12.371 7.984 -0.424 1.00 0.90 C ATOM 580 OG SER A 40 11.776 9.026 0.361 1.00 1.23 O ATOM 0 H SER A 40 12.762 5.993 -1.921 1.00 0.59 H new ATOM 0 HA SER A 40 10.697 6.762 0.026 1.00 0.68 H new ATOM 0 HB2 SER A 40 13.154 7.489 0.150 1.00 0.90 H new ATOM 0 HB3 SER A 40 12.846 8.411 -1.308 1.00 0.90 H new ATOM 585 N LEU A 41 10.902 7.436 -3.166 1.00 0.60 N ATOM 586 CA LEU A 41 10.148 7.922 -4.300 1.00 0.64 C ATOM 587 C LEU A 41 9.214 6.842 -4.763 1.00 0.54 C ATOM 588 O LEU A 41 8.066 7.101 -5.119 1.00 0.60 O ATOM 589 CB LEU A 41 11.074 8.350 -5.438 1.00 0.75 C ATOM 590 CG LEU A 41 12.041 9.497 -5.130 1.00 0.89 C ATOM 591 CD1 LEU A 41 12.920 9.784 -6.335 1.00 1.02 C ATOM 592 CD2 LEU A 41 11.275 10.751 -4.717 1.00 1.02 C ATOM 0 H LEU A 41 11.814 7.043 -3.399 1.00 0.60 H new ATOM 0 HA LEU A 41 9.577 8.799 -3.996 1.00 0.64 H new ATOM 0 HB2 LEU A 41 11.658 7.484 -5.748 1.00 0.75 H new ATOM 0 HB3 LEU A 41 10.458 8.641 -6.289 1.00 0.75 H new ATOM 0 HG LEU A 41 12.678 9.196 -4.298 1.00 0.89 H new ATOM 0 HD11 LEU A 41 13.602 10.601 -6.101 1.00 1.02 H new ATOM 0 HD12 LEU A 41 13.495 8.893 -6.587 1.00 1.02 H new ATOM 0 HD13 LEU A 41 12.295 10.064 -7.183 1.00 1.02 H new ATOM 0 HD21 LEU A 41 11.980 11.554 -4.503 1.00 1.02 H new ATOM 0 HD22 LEU A 41 10.613 11.056 -5.527 1.00 1.02 H new ATOM 0 HD23 LEU A 41 10.684 10.539 -3.826 1.00 1.02 H new ATOM 604 N SER A 42 9.683 5.606 -4.660 1.00 0.43 N ATOM 605 CA SER A 42 8.914 4.458 -5.070 1.00 0.38 C ATOM 606 C SER A 42 7.712 4.297 -4.153 1.00 0.30 C ATOM 607 O SER A 42 6.683 3.780 -4.546 1.00 0.33 O ATOM 608 CB SER A 42 9.796 3.212 -5.041 1.00 0.39 C ATOM 609 OG SER A 42 10.977 3.423 -5.804 1.00 1.02 O ATOM 0 H SER A 42 10.606 5.380 -4.290 1.00 0.43 H new ATOM 0 HA SER A 42 8.554 4.599 -6.089 1.00 0.38 H new ATOM 0 HB2 SER A 42 10.059 2.969 -4.012 1.00 0.39 H new ATOM 0 HB3 SER A 42 9.246 2.360 -5.439 1.00 0.39 H new ATOM 0 HG SER A 42 11.534 2.617 -5.775 1.00 1.02 H new ATOM 615 N MET A 43 7.848 4.803 -2.940 1.00 0.26 N ATOM 616 CA MET A 43 6.793 4.768 -1.963 1.00 0.26 C ATOM 617 C MET A 43 5.591 5.540 -2.453 1.00 0.25 C ATOM 618 O MET A 43 4.474 5.044 -2.459 1.00 0.26 O ATOM 619 CB MET A 43 7.269 5.415 -0.689 1.00 0.35 C ATOM 620 CG MET A 43 6.204 5.445 0.380 1.00 0.48 C ATOM 621 SD MET A 43 5.499 3.822 0.619 1.00 0.55 S ATOM 622 CE MET A 43 6.985 2.916 0.919 1.00 0.52 C ATOM 0 H MET A 43 8.703 5.251 -2.610 1.00 0.26 H new ATOM 0 HA MET A 43 6.519 3.727 -1.793 1.00 0.26 H new ATOM 0 HB2 MET A 43 8.139 4.875 -0.315 1.00 0.35 H new ATOM 0 HB3 MET A 43 7.593 6.434 -0.902 1.00 0.35 H new ATOM 0 HG2 MET A 43 6.633 5.802 1.317 1.00 0.48 H new ATOM 0 HG3 MET A 43 5.421 6.149 0.099 1.00 0.48 H new ATOM 0 HE1 MET A 43 7.131 2.184 0.125 1.00 0.52 H new ATOM 0 HE2 MET A 43 7.832 3.602 0.940 1.00 0.52 H new ATOM 0 HE3 MET A 43 6.911 2.402 1.877 1.00 0.52 H new ATOM 632 N VAL A 44 5.854 6.735 -2.924 1.00 0.29 N ATOM 633 CA VAL A 44 4.824 7.641 -3.339 1.00 0.33 C ATOM 634 C VAL A 44 4.149 7.142 -4.612 1.00 0.26 C ATOM 635 O VAL A 44 2.962 7.387 -4.836 1.00 0.28 O ATOM 636 CB VAL A 44 5.388 9.074 -3.505 1.00 0.47 C ATOM 637 CG1 VAL A 44 4.291 10.060 -3.869 1.00 0.55 C ATOM 638 CG2 VAL A 44 6.100 9.505 -2.219 1.00 0.56 C ATOM 0 H VAL A 44 6.799 7.104 -3.029 1.00 0.29 H new ATOM 0 HA VAL A 44 4.061 7.682 -2.562 1.00 0.33 H new ATOM 0 HB VAL A 44 6.108 9.068 -4.324 1.00 0.47 H new ATOM 0 HG11 VAL A 44 4.719 11.056 -3.978 1.00 0.55 H new ATOM 0 HG12 VAL A 44 3.828 9.759 -4.809 1.00 0.55 H new ATOM 0 HG13 VAL A 44 3.538 10.073 -3.081 1.00 0.55 H new ATOM 0 HG21 VAL A 44 6.494 10.514 -2.342 1.00 0.56 H new ATOM 0 HG22 VAL A 44 5.393 9.491 -1.389 1.00 0.56 H new ATOM 0 HG23 VAL A 44 6.920 8.818 -2.009 1.00 0.56 H new ATOM 648 N GLU A 45 4.886 6.371 -5.403 1.00 0.24 N ATOM 649 CA GLU A 45 4.330 5.785 -6.587 1.00 0.22 C ATOM 650 C GLU A 45 3.349 4.689 -6.187 1.00 0.19 C ATOM 651 O GLU A 45 2.291 4.558 -6.781 1.00 0.21 O ATOM 652 CB GLU A 45 5.432 5.253 -7.490 1.00 0.29 C ATOM 653 CG GLU A 45 6.432 6.317 -7.901 1.00 0.47 C ATOM 654 CD GLU A 45 7.457 5.816 -8.873 1.00 1.18 C ATOM 655 OE1 GLU A 45 7.189 5.776 -10.083 1.00 1.25 O ATOM 656 OE2 GLU A 45 8.553 5.416 -8.435 1.00 2.08 O ATOM 0 H GLU A 45 5.866 6.146 -5.235 1.00 0.24 H new ATOM 0 HA GLU A 45 3.791 6.543 -7.155 1.00 0.22 H new ATOM 0 HB2 GLU A 45 5.958 4.448 -6.976 1.00 0.29 H new ATOM 0 HB3 GLU A 45 4.983 4.820 -8.384 1.00 0.29 H new ATOM 0 HG2 GLU A 45 5.898 7.157 -8.346 1.00 0.47 H new ATOM 0 HG3 GLU A 45 6.937 6.695 -7.012 1.00 0.47 H new ATOM 663 N VAL A 46 3.705 3.936 -5.137 1.00 0.20 N ATOM 664 CA VAL A 46 2.826 2.903 -4.567 1.00 0.22 C ATOM 665 C VAL A 46 1.517 3.561 -4.107 1.00 0.25 C ATOM 666 O VAL A 46 0.428 3.064 -4.394 1.00 0.31 O ATOM 667 CB VAL A 46 3.525 2.170 -3.365 1.00 0.27 C ATOM 668 CG1 VAL A 46 2.592 1.181 -2.680 1.00 0.52 C ATOM 669 CG2 VAL A 46 4.768 1.436 -3.841 1.00 0.49 C ATOM 0 H VAL A 46 4.603 4.024 -4.661 1.00 0.20 H new ATOM 0 HA VAL A 46 2.612 2.154 -5.330 1.00 0.22 H new ATOM 0 HB VAL A 46 3.801 2.937 -2.642 1.00 0.27 H new ATOM 0 HG11 VAL A 46 3.116 0.697 -1.856 1.00 0.52 H new ATOM 0 HG12 VAL A 46 1.720 1.710 -2.295 1.00 0.52 H new ATOM 0 HG13 VAL A 46 2.271 0.426 -3.398 1.00 0.52 H new ATOM 0 HG21 VAL A 46 5.240 0.934 -2.996 1.00 0.49 H new ATOM 0 HG22 VAL A 46 4.489 0.697 -4.592 1.00 0.49 H new ATOM 0 HG23 VAL A 46 5.468 2.150 -4.276 1.00 0.49 H new ATOM 679 N VAL A 47 1.656 4.686 -3.411 1.00 0.25 N ATOM 680 CA VAL A 47 0.524 5.504 -2.949 1.00 0.28 C ATOM 681 C VAL A 47 -0.395 5.849 -4.140 1.00 0.27 C ATOM 682 O VAL A 47 -1.545 5.417 -4.188 1.00 0.30 O ATOM 683 CB VAL A 47 1.061 6.826 -2.322 1.00 0.31 C ATOM 684 CG1 VAL A 47 -0.069 7.714 -1.841 1.00 0.38 C ATOM 685 CG2 VAL A 47 2.018 6.532 -1.182 1.00 0.32 C ATOM 0 H VAL A 47 2.565 5.065 -3.146 1.00 0.25 H new ATOM 0 HA VAL A 47 -0.041 4.942 -2.205 1.00 0.28 H new ATOM 0 HB VAL A 47 1.600 7.361 -3.104 1.00 0.31 H new ATOM 0 HG11 VAL A 47 0.343 8.626 -1.410 1.00 0.38 H new ATOM 0 HG12 VAL A 47 -0.714 7.969 -2.682 1.00 0.38 H new ATOM 0 HG13 VAL A 47 -0.650 7.186 -1.085 1.00 0.38 H new ATOM 0 HG21 VAL A 47 2.380 7.469 -0.760 1.00 0.32 H new ATOM 0 HG22 VAL A 47 1.500 5.962 -0.410 1.00 0.32 H new ATOM 0 HG23 VAL A 47 2.862 5.953 -1.556 1.00 0.32 H new ATOM 695 N VAL A 48 0.144 6.604 -5.094 1.00 0.25 N ATOM 696 CA VAL A 48 -0.590 7.010 -6.314 1.00 0.28 C ATOM 697 C VAL A 48 -1.208 5.794 -7.069 1.00 0.28 C ATOM 698 O VAL A 48 -2.344 5.863 -7.579 1.00 0.31 O ATOM 699 CB VAL A 48 0.340 7.816 -7.276 1.00 0.35 C ATOM 700 CG1 VAL A 48 -0.386 8.218 -8.553 1.00 0.56 C ATOM 701 CG2 VAL A 48 0.882 9.056 -6.580 1.00 0.58 C ATOM 0 H VAL A 48 1.100 6.957 -5.054 1.00 0.25 H new ATOM 0 HA VAL A 48 -1.412 7.647 -5.987 1.00 0.28 H new ATOM 0 HB VAL A 48 1.170 7.164 -7.548 1.00 0.35 H new ATOM 0 HG11 VAL A 48 0.293 8.777 -9.197 1.00 0.56 H new ATOM 0 HG12 VAL A 48 -0.727 7.324 -9.074 1.00 0.56 H new ATOM 0 HG13 VAL A 48 -1.244 8.842 -8.303 1.00 0.56 H new ATOM 0 HG21 VAL A 48 1.528 9.605 -7.265 1.00 0.58 H new ATOM 0 HG22 VAL A 48 0.052 9.693 -6.274 1.00 0.58 H new ATOM 0 HG23 VAL A 48 1.455 8.759 -5.701 1.00 0.58 H new ATOM 711 N ALA A 49 -0.473 4.696 -7.143 1.00 0.29 N ATOM 712 CA ALA A 49 -0.958 3.506 -7.825 1.00 0.34 C ATOM 713 C ALA A 49 -2.097 2.827 -7.056 1.00 0.36 C ATOM 714 O ALA A 49 -2.988 2.250 -7.659 1.00 0.42 O ATOM 715 CB ALA A 49 0.169 2.531 -8.102 1.00 0.38 C ATOM 0 H ALA A 49 0.460 4.604 -6.740 1.00 0.29 H new ATOM 0 HA ALA A 49 -1.364 3.832 -8.783 1.00 0.34 H new ATOM 0 HB1 ALA A 49 -0.227 1.653 -8.612 1.00 0.38 H new ATOM 0 HB2 ALA A 49 0.918 3.010 -8.732 1.00 0.38 H new ATOM 0 HB3 ALA A 49 0.627 2.228 -7.161 1.00 0.38 H new ATOM 721 N ALA A 50 -2.091 2.933 -5.731 1.00 0.34 N ATOM 722 CA ALA A 50 -3.144 2.339 -4.901 1.00 0.37 C ATOM 723 C ALA A 50 -4.488 2.990 -5.196 1.00 0.36 C ATOM 724 O ALA A 50 -5.522 2.321 -5.262 1.00 0.38 O ATOM 725 CB ALA A 50 -2.805 2.462 -3.422 1.00 0.38 C ATOM 0 H ALA A 50 -1.369 3.425 -5.204 1.00 0.34 H new ATOM 0 HA ALA A 50 -3.211 1.279 -5.147 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.601 2.014 -2.828 1.00 0.38 H new ATOM 0 HB2 ALA A 50 -1.867 1.945 -3.220 1.00 0.38 H new ATOM 0 HB3 ALA A 50 -2.704 3.515 -3.158 1.00 0.38 H new ATOM 731 N GLU A 51 -4.448 4.279 -5.446 1.00 0.36 N ATOM 732 CA GLU A 51 -5.627 5.070 -5.762 1.00 0.39 C ATOM 733 C GLU A 51 -6.232 4.604 -7.081 1.00 0.42 C ATOM 734 O GLU A 51 -7.429 4.691 -7.311 1.00 0.53 O ATOM 735 CB GLU A 51 -5.221 6.519 -5.902 1.00 0.37 C ATOM 736 CG GLU A 51 -4.375 7.028 -4.760 1.00 0.47 C ATOM 737 CD GLU A 51 -4.056 8.474 -4.910 1.00 0.94 C ATOM 738 OE1 GLU A 51 -3.156 8.792 -5.683 1.00 1.36 O ATOM 739 OE2 GLU A 51 -4.653 9.314 -4.214 1.00 1.11 O ATOM 0 H GLU A 51 -3.584 4.821 -5.437 1.00 0.36 H new ATOM 0 HA GLU A 51 -6.361 4.953 -4.965 1.00 0.39 H new ATOM 0 HB2 GLU A 51 -4.670 6.644 -6.834 1.00 0.37 H new ATOM 0 HB3 GLU A 51 -6.119 7.132 -5.978 1.00 0.37 H new ATOM 0 HG2 GLU A 51 -4.901 6.868 -3.819 1.00 0.47 H new ATOM 0 HG3 GLU A 51 -3.449 6.455 -4.710 1.00 0.47 H new ATOM 746 N GLU A 52 -5.381 4.115 -7.932 1.00 0.40 N ATOM 747 CA GLU A 52 -5.752 3.625 -9.236 1.00 0.48 C ATOM 748 C GLU A 52 -6.243 2.188 -9.131 1.00 0.43 C ATOM 749 O GLU A 52 -7.190 1.783 -9.790 1.00 0.55 O ATOM 750 CB GLU A 52 -4.516 3.702 -10.117 1.00 0.61 C ATOM 751 CG GLU A 52 -4.684 3.240 -11.537 1.00 0.77 C ATOM 752 CD GLU A 52 -3.403 3.396 -12.285 1.00 1.23 C ATOM 753 OE1 GLU A 52 -3.026 4.549 -12.583 1.00 1.49 O ATOM 754 OE2 GLU A 52 -2.710 2.386 -12.521 1.00 2.09 O ATOM 0 H GLU A 52 -4.382 4.042 -7.739 1.00 0.40 H new ATOM 0 HA GLU A 52 -6.559 4.222 -9.661 1.00 0.48 H new ATOM 0 HB2 GLU A 52 -4.169 4.735 -10.132 1.00 0.61 H new ATOM 0 HB3 GLU A 52 -3.728 3.108 -9.654 1.00 0.61 H new ATOM 0 HG2 GLU A 52 -4.998 2.196 -11.553 1.00 0.77 H new ATOM 0 HG3 GLU A 52 -5.470 3.817 -12.024 1.00 0.77 H new ATOM 761 N ARG A 53 -5.622 1.461 -8.239 1.00 0.34 N ATOM 762 CA ARG A 53 -5.856 0.056 -8.075 1.00 0.34 C ATOM 763 C ARG A 53 -7.155 -0.187 -7.334 1.00 0.31 C ATOM 764 O ARG A 53 -7.829 -1.183 -7.571 1.00 0.44 O ATOM 765 CB ARG A 53 -4.674 -0.548 -7.298 1.00 0.40 C ATOM 766 CG ARG A 53 -4.632 -2.076 -7.158 1.00 0.53 C ATOM 767 CD ARG A 53 -4.465 -2.783 -8.499 1.00 0.70 C ATOM 768 NE ARG A 53 -5.695 -2.771 -9.296 1.00 1.27 N ATOM 769 CZ ARG A 53 -5.847 -3.342 -10.494 1.00 1.88 C ATOM 770 NH1 ARG A 53 -4.908 -4.155 -10.984 1.00 2.23 N ATOM 771 NH2 ARG A 53 -6.964 -3.131 -11.180 1.00 2.75 N ATOM 0 H ARG A 53 -4.927 1.839 -7.596 1.00 0.34 H new ATOM 0 HA ARG A 53 -5.939 -0.418 -9.053 1.00 0.34 H new ATOM 0 HB2 ARG A 53 -3.752 -0.228 -7.784 1.00 0.40 H new ATOM 0 HB3 ARG A 53 -4.673 -0.117 -6.297 1.00 0.40 H new ATOM 0 HG2 ARG A 53 -3.809 -2.354 -6.500 1.00 0.53 H new ATOM 0 HG3 ARG A 53 -5.551 -2.419 -6.682 1.00 0.53 H new ATOM 0 HD2 ARG A 53 -3.666 -2.302 -9.063 1.00 0.70 H new ATOM 0 HD3 ARG A 53 -4.157 -3.814 -8.327 1.00 0.70 H new ATOM 0 HE ARG A 53 -6.502 -2.286 -8.903 1.00 1.27 H new ATOM 0 HH11 ARG A 53 -4.065 -4.345 -10.442 1.00 2.23 H new ATOM 0 HH12 ARG A 53 -5.034 -4.586 -11.900 1.00 2.23 H new ATOM 0 HH21 ARG A 53 -7.697 -2.537 -10.791 1.00 2.75 H new ATOM 0 HH22 ARG A 53 -7.089 -3.563 -12.096 1.00 2.75 H new ATOM 785 N PHE A 54 -7.504 0.719 -6.444 1.00 0.25 N ATOM 786 CA PHE A 54 -8.686 0.536 -5.617 1.00 0.31 C ATOM 787 C PHE A 54 -9.740 1.623 -5.824 1.00 0.32 C ATOM 788 O PHE A 54 -10.777 1.615 -5.149 1.00 0.36 O ATOM 789 CB PHE A 54 -8.282 0.499 -4.156 1.00 0.38 C ATOM 790 CG PHE A 54 -7.233 -0.515 -3.841 1.00 0.38 C ATOM 791 CD1 PHE A 54 -7.448 -1.849 -4.118 1.00 0.69 C ATOM 792 CD2 PHE A 54 -6.041 -0.139 -3.257 1.00 0.62 C ATOM 793 CE1 PHE A 54 -6.497 -2.789 -3.818 1.00 0.73 C ATOM 794 CE2 PHE A 54 -5.090 -1.076 -2.959 1.00 0.63 C ATOM 795 CZ PHE A 54 -5.274 -2.364 -3.280 1.00 0.46 C ATOM 0 H PHE A 54 -6.992 1.585 -6.273 1.00 0.25 H new ATOM 0 HA PHE A 54 -9.139 -0.409 -5.918 1.00 0.31 H new ATOM 0 HB2 PHE A 54 -7.919 1.485 -3.865 1.00 0.38 H new ATOM 0 HB3 PHE A 54 -9.165 0.293 -3.551 1.00 0.38 H new ATOM 0 HD1 PHE A 54 -8.376 -2.156 -4.577 1.00 0.69 H new ATOM 0 HD2 PHE A 54 -5.858 0.902 -3.034 1.00 0.62 H new ATOM 0 HE1 PHE A 54 -6.686 -3.838 -3.993 1.00 0.73 H new ATOM 0 HE2 PHE A 54 -4.181 -0.775 -2.460 1.00 0.63 H new ATOM 0 HZ PHE A 54 -4.478 -3.077 -3.124 1.00 0.46 H new ATOM 805 N ASP A 55 -9.448 2.588 -6.705 1.00 0.38 N ATOM 806 CA ASP A 55 -10.372 3.718 -7.058 1.00 0.45 C ATOM 807 C ASP A 55 -10.470 4.771 -5.921 1.00 0.50 C ATOM 808 O ASP A 55 -10.950 5.889 -6.116 1.00 0.89 O ATOM 809 CB ASP A 55 -11.775 3.186 -7.463 1.00 0.51 C ATOM 810 CG ASP A 55 -12.722 4.247 -7.983 1.00 1.10 C ATOM 811 OD1 ASP A 55 -12.656 4.583 -9.186 1.00 1.24 O ATOM 812 OD2 ASP A 55 -13.569 4.733 -7.233 1.00 2.02 O ATOM 0 H ASP A 55 -8.561 2.623 -7.207 1.00 0.38 H new ATOM 0 HA ASP A 55 -9.944 4.227 -7.921 1.00 0.45 H new ATOM 0 HB2 ASP A 55 -11.652 2.420 -8.228 1.00 0.51 H new ATOM 0 HB3 ASP A 55 -12.230 2.703 -6.598 1.00 0.51 H new ATOM 817 N VAL A 56 -9.950 4.429 -4.767 1.00 0.40 N ATOM 818 CA VAL A 56 -10.006 5.281 -3.602 1.00 0.48 C ATOM 819 C VAL A 56 -8.751 6.136 -3.513 1.00 0.67 C ATOM 820 O VAL A 56 -7.632 5.630 -3.492 1.00 1.61 O ATOM 821 CB VAL A 56 -10.234 4.449 -2.293 1.00 0.50 C ATOM 822 CG1 VAL A 56 -9.182 3.366 -2.093 1.00 1.07 C ATOM 823 CG2 VAL A 56 -10.317 5.351 -1.067 1.00 1.21 C ATOM 0 H VAL A 56 -9.471 3.543 -4.608 1.00 0.40 H new ATOM 0 HA VAL A 56 -10.863 5.947 -3.706 1.00 0.48 H new ATOM 0 HB VAL A 56 -11.192 3.945 -2.416 1.00 0.50 H new ATOM 0 HG11 VAL A 56 -9.390 2.822 -1.172 1.00 1.07 H new ATOM 0 HG12 VAL A 56 -9.207 2.675 -2.936 1.00 1.07 H new ATOM 0 HG13 VAL A 56 -8.195 3.825 -2.029 1.00 1.07 H new ATOM 0 HG21 VAL A 56 -10.475 4.742 -0.177 1.00 1.21 H new ATOM 0 HG22 VAL A 56 -9.387 5.910 -0.963 1.00 1.21 H new ATOM 0 HG23 VAL A 56 -11.148 6.047 -1.183 1.00 1.21 H new ATOM 833 N LYS A 57 -8.957 7.422 -3.543 1.00 0.51 N ATOM 834 CA LYS A 57 -7.878 8.381 -3.465 1.00 0.49 C ATOM 835 C LYS A 57 -7.284 8.389 -2.077 1.00 0.40 C ATOM 836 O LYS A 57 -7.991 8.600 -1.082 1.00 0.52 O ATOM 837 CB LYS A 57 -8.359 9.788 -3.848 1.00 0.67 C ATOM 838 CG LYS A 57 -8.775 9.935 -5.309 1.00 1.22 C ATOM 839 CD LYS A 57 -7.601 9.763 -6.291 1.00 1.26 C ATOM 840 CE LYS A 57 -6.684 11.007 -6.395 1.00 1.28 C ATOM 841 NZ LYS A 57 -5.965 11.352 -5.152 1.00 1.67 N ATOM 0 H LYS A 57 -9.883 7.843 -3.623 1.00 0.51 H new ATOM 0 HA LYS A 57 -7.108 8.083 -4.177 1.00 0.49 H new ATOM 0 HB2 LYS A 57 -9.204 10.055 -3.213 1.00 0.67 H new ATOM 0 HB3 LYS A 57 -7.563 10.501 -3.636 1.00 0.67 H new ATOM 0 HG2 LYS A 57 -9.544 9.197 -5.538 1.00 1.22 H new ATOM 0 HG3 LYS A 57 -9.223 10.918 -5.456 1.00 1.22 H new ATOM 0 HD2 LYS A 57 -7.002 8.907 -5.980 1.00 1.26 H new ATOM 0 HD3 LYS A 57 -7.998 9.532 -7.280 1.00 1.26 H new ATOM 0 HE2 LYS A 57 -5.953 10.837 -7.186 1.00 1.28 H new ATOM 0 HE3 LYS A 57 -7.288 11.862 -6.698 1.00 1.28 H new ATOM 0 HZ1 LYS A 57 -5.101 11.881 -5.386 1.00 1.67 H new ATOM 0 HZ2 LYS A 57 -6.577 11.938 -4.548 1.00 1.67 H new ATOM 0 HZ3 LYS A 57 -5.711 10.480 -4.645 1.00 1.67 H new ATOM 855 N ILE A 58 -6.014 8.157 -2.016 1.00 0.37 N ATOM 856 CA ILE A 58 -5.282 8.112 -0.789 1.00 0.33 C ATOM 857 C ILE A 58 -4.080 9.006 -0.977 1.00 0.32 C ATOM 858 O ILE A 58 -3.090 8.598 -1.578 1.00 0.35 O ATOM 859 CB ILE A 58 -4.783 6.676 -0.445 1.00 0.33 C ATOM 860 CG1 ILE A 58 -5.936 5.665 -0.500 1.00 0.39 C ATOM 861 CG2 ILE A 58 -4.140 6.663 0.944 1.00 0.38 C ATOM 862 CD1 ILE A 58 -5.509 4.231 -0.285 1.00 0.49 C ATOM 0 H ILE A 58 -5.439 7.988 -2.841 1.00 0.37 H new ATOM 0 HA ILE A 58 -5.929 8.431 0.028 1.00 0.33 H new ATOM 0 HB ILE A 58 -4.040 6.386 -1.188 1.00 0.33 H new ATOM 0 HG12 ILE A 58 -6.674 5.930 0.257 1.00 0.39 H new ATOM 0 HG13 ILE A 58 -6.429 5.745 -1.469 1.00 0.39 H new ATOM 0 HG21 ILE A 58 -3.794 5.655 1.176 1.00 0.38 H new ATOM 0 HG22 ILE A 58 -3.293 7.349 0.960 1.00 0.38 H new ATOM 0 HG23 ILE A 58 -4.874 6.975 1.687 1.00 0.38 H new ATOM 0 HD11 ILE A 58 -6.381 3.580 -0.339 1.00 0.49 H new ATOM 0 HD12 ILE A 58 -4.794 3.945 -1.056 1.00 0.49 H new ATOM 0 HD13 ILE A 58 -5.043 4.133 0.696 1.00 0.49 H new ATOM 874 N PRO A 59 -4.166 10.253 -0.548 1.00 0.39 N ATOM 875 CA PRO A 59 -3.080 11.183 -0.727 1.00 0.44 C ATOM 876 C PRO A 59 -1.909 10.878 0.195 1.00 0.37 C ATOM 877 O PRO A 59 -2.096 10.302 1.282 1.00 0.39 O ATOM 878 CB PRO A 59 -3.690 12.534 -0.366 1.00 0.62 C ATOM 879 CG PRO A 59 -4.822 12.215 0.551 1.00 0.57 C ATOM 880 CD PRO A 59 -5.327 10.861 0.138 1.00 0.50 C ATOM 0 HA PRO A 59 -2.678 11.142 -1.739 1.00 0.44 H new ATOM 0 HB2 PRO A 59 -2.959 13.180 0.120 1.00 0.62 H new ATOM 0 HB3 PRO A 59 -4.039 13.060 -1.255 1.00 0.62 H new ATOM 0 HG2 PRO A 59 -4.491 12.207 1.590 1.00 0.57 H new ATOM 0 HG3 PRO A 59 -5.609 12.965 0.473 1.00 0.57 H new ATOM 0 HD2 PRO A 59 -5.639 10.270 0.999 1.00 0.50 H new ATOM 0 HD3 PRO A 59 -6.189 10.939 -0.525 1.00 0.50 H new ATOM 888 N ASP A 60 -0.716 11.250 -0.255 1.00 0.39 N ATOM 889 CA ASP A 60 0.531 11.179 0.512 1.00 0.46 C ATOM 890 C ASP A 60 0.344 11.681 1.952 1.00 0.50 C ATOM 891 O ASP A 60 0.896 11.127 2.872 1.00 0.63 O ATOM 892 CB ASP A 60 1.620 11.992 -0.212 1.00 0.64 C ATOM 893 CG ASP A 60 2.906 12.172 0.579 1.00 1.34 C ATOM 894 OD1 ASP A 60 3.779 11.295 0.530 1.00 1.93 O ATOM 895 OD2 ASP A 60 3.073 13.237 1.235 1.00 2.00 O ATOM 0 H ASP A 60 -0.581 11.622 -1.195 1.00 0.39 H new ATOM 0 HA ASP A 60 0.838 10.135 0.577 1.00 0.46 H new ATOM 0 HB2 ASP A 60 1.855 11.500 -1.156 1.00 0.64 H new ATOM 0 HB3 ASP A 60 1.219 12.975 -0.457 1.00 0.64 H new ATOM 900 N ASP A 61 -0.489 12.680 2.124 1.00 0.51 N ATOM 901 CA ASP A 61 -0.789 13.236 3.448 1.00 0.63 C ATOM 902 C ASP A 61 -1.409 12.181 4.390 1.00 0.62 C ATOM 903 O ASP A 61 -0.926 11.974 5.501 1.00 0.74 O ATOM 904 CB ASP A 61 -1.715 14.449 3.328 1.00 0.74 C ATOM 905 CG ASP A 61 -1.987 15.119 4.659 1.00 1.36 C ATOM 906 OD1 ASP A 61 -1.077 15.802 5.192 1.00 1.65 O ATOM 907 OD2 ASP A 61 -3.131 15.028 5.173 1.00 2.09 O ATOM 0 H ASP A 61 -0.984 13.139 1.359 1.00 0.51 H new ATOM 0 HA ASP A 61 0.157 13.554 3.886 1.00 0.63 H new ATOM 0 HB2 ASP A 61 -1.269 15.174 2.647 1.00 0.74 H new ATOM 0 HB3 ASP A 61 -2.660 14.135 2.885 1.00 0.74 H new ATOM 912 N ASP A 62 -2.437 11.478 3.925 1.00 0.57 N ATOM 913 CA ASP A 62 -3.113 10.457 4.757 1.00 0.65 C ATOM 914 C ASP A 62 -2.400 9.147 4.719 1.00 0.53 C ATOM 915 O ASP A 62 -2.511 8.347 5.642 1.00 0.59 O ATOM 916 CB ASP A 62 -4.578 10.231 4.359 1.00 0.80 C ATOM 917 CG ASP A 62 -5.513 11.297 4.841 1.00 0.98 C ATOM 918 OD1 ASP A 62 -5.931 11.263 6.008 1.00 1.58 O ATOM 919 OD2 ASP A 62 -5.817 12.219 4.071 1.00 1.54 O ATOM 0 H ASP A 62 -2.826 11.586 2.988 1.00 0.57 H new ATOM 0 HA ASP A 62 -3.089 10.859 5.770 1.00 0.65 H new ATOM 0 HB2 ASP A 62 -4.643 10.169 3.273 1.00 0.80 H new ATOM 0 HB3 ASP A 62 -4.906 9.269 4.753 1.00 0.80 H new ATOM 924 N VAL A 63 -1.645 8.929 3.671 1.00 0.42 N ATOM 925 CA VAL A 63 -0.929 7.685 3.487 1.00 0.39 C ATOM 926 C VAL A 63 0.125 7.488 4.597 1.00 0.44 C ATOM 927 O VAL A 63 0.524 6.367 4.914 1.00 0.50 O ATOM 928 CB VAL A 63 -0.309 7.566 2.066 1.00 0.41 C ATOM 929 CG1 VAL A 63 1.066 8.193 1.948 1.00 0.69 C ATOM 930 CG2 VAL A 63 -0.323 6.155 1.581 1.00 0.59 C ATOM 0 H VAL A 63 -1.508 9.606 2.921 1.00 0.42 H new ATOM 0 HA VAL A 63 -1.654 6.875 3.570 1.00 0.39 H new ATOM 0 HB VAL A 63 -0.951 8.152 1.408 1.00 0.41 H new ATOM 0 HG11 VAL A 63 1.435 8.071 0.930 1.00 0.69 H new ATOM 0 HG12 VAL A 63 1.004 9.255 2.187 1.00 0.69 H new ATOM 0 HG13 VAL A 63 1.750 7.704 2.642 1.00 0.69 H new ATOM 0 HG21 VAL A 63 0.118 6.108 0.585 1.00 0.59 H new ATOM 0 HG22 VAL A 63 0.254 5.530 2.263 1.00 0.59 H new ATOM 0 HG23 VAL A 63 -1.351 5.794 1.540 1.00 0.59 H new ATOM 940 N LYS A 64 0.525 8.602 5.208 1.00 0.49 N ATOM 941 CA LYS A 64 1.488 8.620 6.306 1.00 0.63 C ATOM 942 C LYS A 64 0.929 7.909 7.526 1.00 0.64 C ATOM 943 O LYS A 64 1.665 7.391 8.347 1.00 0.85 O ATOM 944 CB LYS A 64 1.851 10.063 6.679 1.00 0.76 C ATOM 945 CG LYS A 64 2.338 10.891 5.511 1.00 0.76 C ATOM 946 CD LYS A 64 3.561 10.283 4.872 1.00 1.04 C ATOM 947 CE LYS A 64 3.899 11.011 3.608 1.00 1.55 C ATOM 948 NZ LYS A 64 5.028 10.402 2.907 1.00 2.44 N ATOM 0 H LYS A 64 0.185 9.528 4.951 1.00 0.49 H new ATOM 0 HA LYS A 64 2.385 8.098 5.972 1.00 0.63 H new ATOM 0 HB2 LYS A 64 0.977 10.546 7.116 1.00 0.76 H new ATOM 0 HB3 LYS A 64 2.624 10.046 7.448 1.00 0.76 H new ATOM 0 HG2 LYS A 64 1.544 10.977 4.769 1.00 0.76 H new ATOM 0 HG3 LYS A 64 2.568 11.901 5.851 1.00 0.76 H new ATOM 0 HD2 LYS A 64 4.403 10.329 5.563 1.00 1.04 H new ATOM 0 HD3 LYS A 64 3.382 9.229 4.657 1.00 1.04 H new ATOM 0 HE2 LYS A 64 3.028 11.021 2.952 1.00 1.55 H new ATOM 0 HE3 LYS A 64 4.135 12.050 3.840 1.00 1.55 H new ATOM 0 HZ1 LYS A 64 5.100 10.803 1.950 1.00 2.44 H new ATOM 0 HZ2 LYS A 64 5.906 10.594 3.430 1.00 2.44 H new ATOM 0 HZ3 LYS A 64 4.882 9.374 2.841 1.00 2.44 H new ATOM 962 N ASN A 65 -0.381 7.855 7.603 1.00 0.51 N ATOM 963 CA ASN A 65 -1.060 7.248 8.728 1.00 0.57 C ATOM 964 C ASN A 65 -1.360 5.788 8.442 1.00 0.50 C ATOM 965 O ASN A 65 -2.036 5.115 9.215 1.00 0.66 O ATOM 966 CB ASN A 65 -2.356 8.008 9.046 1.00 0.65 C ATOM 967 CG ASN A 65 -2.119 9.450 9.475 1.00 1.37 C ATOM 968 OD1 ASN A 65 -1.092 9.783 10.054 1.00 1.93 O ATOM 969 ND2 ASN A 65 -3.066 10.306 9.213 1.00 1.94 N ATOM 0 H ASN A 65 -1.006 8.230 6.889 1.00 0.51 H new ATOM 0 HA ASN A 65 -0.404 7.303 9.597 1.00 0.57 H new ATOM 0 HB2 ASN A 65 -2.999 7.999 8.166 1.00 0.65 H new ATOM 0 HB3 ASN A 65 -2.891 7.484 9.838 1.00 0.65 H new ATOM 0 HD21 ASN A 65 -2.963 11.282 9.491 1.00 1.94 H new ATOM 0 HD22 ASN A 65 -3.910 10.000 8.729 1.00 1.94 H new ATOM 976 N LEU A 66 -0.859 5.298 7.325 1.00 0.42 N ATOM 977 CA LEU A 66 -1.060 3.917 6.956 1.00 0.43 C ATOM 978 C LEU A 66 0.150 3.100 7.345 1.00 0.66 C ATOM 979 O LEU A 66 0.030 2.142 8.064 1.00 1.67 O ATOM 980 CB LEU A 66 -1.350 3.773 5.461 1.00 0.41 C ATOM 981 CG LEU A 66 -2.554 4.557 4.940 1.00 0.38 C ATOM 982 CD1 LEU A 66 -2.809 4.240 3.480 1.00 0.45 C ATOM 983 CD2 LEU A 66 -3.783 4.271 5.777 1.00 0.39 C ATOM 0 H LEU A 66 -0.309 5.840 6.658 1.00 0.42 H new ATOM 0 HA LEU A 66 -1.931 3.544 7.495 1.00 0.43 H new ATOM 0 HB2 LEU A 66 -0.466 4.089 4.906 1.00 0.41 H new ATOM 0 HB3 LEU A 66 -1.504 2.717 5.240 1.00 0.41 H new ATOM 0 HG LEU A 66 -2.330 5.621 5.021 1.00 0.38 H new ATOM 0 HD11 LEU A 66 -3.670 4.809 3.129 1.00 0.45 H new ATOM 0 HD12 LEU A 66 -1.932 4.509 2.891 1.00 0.45 H new ATOM 0 HD13 LEU A 66 -3.008 3.174 3.368 1.00 0.45 H new ATOM 0 HD21 LEU A 66 -4.628 4.839 5.389 1.00 0.39 H new ATOM 0 HD22 LEU A 66 -4.012 3.206 5.735 1.00 0.39 H new ATOM 0 HD23 LEU A 66 -3.595 4.561 6.811 1.00 0.39 H new ATOM 995 N LYS A 67 1.318 3.500 6.844 1.00 0.54 N ATOM 996 CA LYS A 67 2.652 2.897 7.130 1.00 0.48 C ATOM 997 C LYS A 67 2.852 1.394 6.792 1.00 0.44 C ATOM 998 O LYS A 67 3.969 0.968 6.481 1.00 0.58 O ATOM 999 CB LYS A 67 3.311 3.361 8.484 1.00 0.60 C ATOM 1000 CG LYS A 67 2.458 3.290 9.767 1.00 0.99 C ATOM 1001 CD LYS A 67 2.124 1.868 10.194 1.00 1.79 C ATOM 1002 CE LYS A 67 1.246 1.866 11.438 1.00 2.52 C ATOM 1003 NZ LYS A 67 0.877 0.495 11.848 1.00 3.18 N ATOM 0 H LYS A 67 1.381 4.287 6.198 1.00 0.54 H new ATOM 0 HA LYS A 67 3.254 3.363 6.350 1.00 0.48 H new ATOM 0 HB2 LYS A 67 4.205 2.758 8.644 1.00 0.60 H new ATOM 0 HB3 LYS A 67 3.640 4.393 8.359 1.00 0.60 H new ATOM 0 HG2 LYS A 67 2.991 3.789 10.577 1.00 0.99 H new ATOM 0 HG3 LYS A 67 1.531 3.841 9.609 1.00 0.99 H new ATOM 0 HD2 LYS A 67 1.612 1.351 9.382 1.00 1.79 H new ATOM 0 HD3 LYS A 67 3.044 1.318 10.392 1.00 1.79 H new ATOM 0 HE2 LYS A 67 1.772 2.360 12.255 1.00 2.52 H new ATOM 0 HE3 LYS A 67 0.342 2.443 11.245 1.00 2.52 H new ATOM 0 HZ1 LYS A 67 0.136 0.538 12.577 1.00 3.18 H new ATOM 0 HZ2 LYS A 67 0.522 -0.030 11.024 1.00 3.18 H new ATOM 0 HZ3 LYS A 67 1.713 0.011 12.233 1.00 3.18 H new ATOM 1017 N THR A 68 1.811 0.611 6.825 1.00 0.36 N ATOM 1018 CA THR A 68 1.919 -0.783 6.461 1.00 0.32 C ATOM 1019 C THR A 68 0.993 -1.103 5.335 1.00 0.30 C ATOM 1020 O THR A 68 0.215 -0.265 4.886 1.00 0.35 O ATOM 1021 CB THR A 68 1.539 -1.762 7.592 1.00 0.35 C ATOM 1022 OG1 THR A 68 0.179 -1.567 7.965 1.00 0.51 O ATOM 1023 CG2 THR A 68 2.421 -1.644 8.782 1.00 0.34 C ATOM 0 H THR A 68 0.875 0.910 7.100 1.00 0.36 H new ATOM 0 HA THR A 68 2.970 -0.913 6.204 1.00 0.32 H new ATOM 0 HB THR A 68 1.676 -2.770 7.201 1.00 0.35 H new ATOM 0 HG1 THR A 68 0.138 -1.208 8.876 1.00 0.51 H new ATOM 0 HG21 THR A 68 2.104 -2.358 9.542 1.00 0.34 H new ATOM 0 HG22 THR A 68 3.451 -1.855 8.494 1.00 0.34 H new ATOM 0 HG23 THR A 68 2.356 -0.633 9.184 1.00 0.34 H new ATOM 1031 N VAL A 69 1.044 -2.340 4.940 1.00 0.27 N ATOM 1032 CA VAL A 69 0.138 -2.925 3.989 1.00 0.26 C ATOM 1033 C VAL A 69 -1.229 -3.147 4.654 1.00 0.27 C ATOM 1034 O VAL A 69 -2.274 -2.882 4.059 1.00 0.34 O ATOM 1035 CB VAL A 69 0.692 -4.286 3.526 1.00 0.28 C ATOM 1036 CG1 VAL A 69 1.826 -4.115 2.544 1.00 0.29 C ATOM 1037 CG2 VAL A 69 1.215 -5.034 4.706 1.00 0.35 C ATOM 0 H VAL A 69 1.744 -2.997 5.283 1.00 0.27 H new ATOM 0 HA VAL A 69 0.030 -2.257 3.135 1.00 0.26 H new ATOM 0 HB VAL A 69 -0.121 -4.828 3.043 1.00 0.28 H new ATOM 0 HG11 VAL A 69 2.193 -5.095 2.238 1.00 0.29 H new ATOM 0 HG12 VAL A 69 1.471 -3.571 1.669 1.00 0.29 H new ATOM 0 HG13 VAL A 69 2.634 -3.556 3.015 1.00 0.29 H new ATOM 0 HG21 VAL A 69 1.608 -5.998 4.381 1.00 0.35 H new ATOM 0 HG22 VAL A 69 2.011 -4.458 5.178 1.00 0.35 H new ATOM 0 HG23 VAL A 69 0.409 -5.194 5.422 1.00 0.35 H new ATOM 1047 N GLY A 70 -1.194 -3.634 5.892 1.00 0.26 N ATOM 1048 CA GLY A 70 -2.391 -3.937 6.637 1.00 0.30 C ATOM 1049 C GLY A 70 -3.194 -2.711 6.948 1.00 0.28 C ATOM 1050 O GLY A 70 -4.418 -2.711 6.802 1.00 0.30 O ATOM 0 H GLY A 70 -0.330 -3.826 6.398 1.00 0.26 H new ATOM 0 HA2 GLY A 70 -3.004 -4.635 6.067 1.00 0.30 H new ATOM 0 HA3 GLY A 70 -2.120 -4.437 7.567 1.00 0.30 H new ATOM 1054 N ASP A 71 -2.516 -1.652 7.338 1.00 0.29 N ATOM 1055 CA ASP A 71 -3.188 -0.410 7.671 1.00 0.32 C ATOM 1056 C ASP A 71 -3.576 0.336 6.410 1.00 0.27 C ATOM 1057 O ASP A 71 -4.531 1.097 6.413 1.00 0.29 O ATOM 1058 CB ASP A 71 -2.368 0.482 8.604 1.00 0.46 C ATOM 1059 CG ASP A 71 -2.018 -0.161 9.933 1.00 1.01 C ATOM 1060 OD1 ASP A 71 -2.918 -0.288 10.809 1.00 1.19 O ATOM 1061 OD2 ASP A 71 -0.847 -0.564 10.137 1.00 1.79 O ATOM 0 H ASP A 71 -1.501 -1.625 7.433 1.00 0.29 H new ATOM 0 HA ASP A 71 -4.091 -0.677 8.220 1.00 0.32 H new ATOM 0 HB2 ASP A 71 -1.446 0.767 8.098 1.00 0.46 H new ATOM 0 HB3 ASP A 71 -2.925 1.400 8.793 1.00 0.46 H new ATOM 1066 N ALA A 72 -2.834 0.111 5.317 1.00 0.26 N ATOM 1067 CA ALA A 72 -3.223 0.661 4.022 1.00 0.26 C ATOM 1068 C ALA A 72 -4.563 0.066 3.657 1.00 0.25 C ATOM 1069 O ALA A 72 -5.526 0.786 3.419 1.00 0.26 O ATOM 1070 CB ALA A 72 -2.188 0.356 2.949 1.00 0.29 C ATOM 0 H ALA A 72 -1.975 -0.440 5.307 1.00 0.26 H new ATOM 0 HA ALA A 72 -3.290 1.747 4.089 1.00 0.26 H new ATOM 0 HB1 ALA A 72 -2.512 0.781 1.999 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -1.230 0.791 3.233 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -2.079 -0.724 2.845 1.00 0.29 H new ATOM 1076 N THR A 73 -4.613 -1.262 3.638 1.00 0.25 N ATOM 1077 CA THR A 73 -5.832 -2.017 3.497 1.00 0.26 C ATOM 1078 C THR A 73 -6.917 -1.521 4.473 1.00 0.28 C ATOM 1079 O THR A 73 -8.035 -1.361 4.087 1.00 0.31 O ATOM 1080 CB THR A 73 -5.510 -3.475 3.778 1.00 0.27 C ATOM 1081 OG1 THR A 73 -4.509 -3.881 2.855 1.00 0.28 O ATOM 1082 CG2 THR A 73 -6.730 -4.355 3.631 1.00 0.28 C ATOM 0 H THR A 73 -3.782 -1.848 3.723 1.00 0.25 H new ATOM 0 HA THR A 73 -6.222 -1.892 2.487 1.00 0.26 H new ATOM 0 HB THR A 73 -5.163 -3.576 4.806 1.00 0.27 H new ATOM 0 HG1 THR A 73 -3.623 -3.722 3.242 1.00 0.28 H new ATOM 0 HG21 THR A 73 -6.459 -5.390 3.840 1.00 0.28 H new ATOM 0 HG22 THR A 73 -7.498 -4.032 4.333 1.00 0.28 H new ATOM 0 HG23 THR A 73 -7.113 -4.278 2.614 1.00 0.28 H new ATOM 1090 N LYS A 74 -6.546 -1.270 5.715 1.00 0.29 N ATOM 1091 CA LYS A 74 -7.455 -0.769 6.755 1.00 0.34 C ATOM 1092 C LYS A 74 -8.118 0.553 6.328 1.00 0.31 C ATOM 1093 O LYS A 74 -9.267 0.833 6.676 1.00 0.37 O ATOM 1094 CB LYS A 74 -6.658 -0.577 8.052 1.00 0.41 C ATOM 1095 CG LYS A 74 -7.419 -0.003 9.230 1.00 0.58 C ATOM 1096 CD LYS A 74 -8.554 -0.899 9.666 1.00 1.60 C ATOM 1097 CE LYS A 74 -9.147 -0.412 10.970 1.00 2.24 C ATOM 1098 NZ LYS A 74 -8.141 -0.431 12.058 1.00 2.93 N ATOM 0 H LYS A 74 -5.591 -1.408 6.045 1.00 0.29 H new ATOM 0 HA LYS A 74 -8.253 -1.494 6.913 1.00 0.34 H new ATOM 0 HB2 LYS A 74 -6.248 -1.543 8.348 1.00 0.41 H new ATOM 0 HB3 LYS A 74 -5.812 0.077 7.840 1.00 0.41 H new ATOM 0 HG2 LYS A 74 -6.734 0.146 10.065 1.00 0.58 H new ATOM 0 HG3 LYS A 74 -7.814 0.977 8.963 1.00 0.58 H new ATOM 0 HD2 LYS A 74 -9.325 -0.920 8.895 1.00 1.60 H new ATOM 0 HD3 LYS A 74 -8.193 -1.921 9.784 1.00 1.60 H new ATOM 0 HE2 LYS A 74 -9.529 0.601 10.843 1.00 2.24 H new ATOM 0 HE3 LYS A 74 -9.994 -1.040 11.244 1.00 2.24 H new ATOM 0 HZ1 LYS A 74 -8.625 -0.444 12.978 1.00 2.93 H new ATOM 0 HZ2 LYS A 74 -7.547 -1.280 11.967 1.00 2.93 H new ATOM 0 HZ3 LYS A 74 -7.543 0.418 11.993 1.00 2.93 H new ATOM 1112 N TYR A 75 -7.404 1.337 5.565 1.00 0.26 N ATOM 1113 CA TYR A 75 -7.919 2.583 5.070 1.00 0.25 C ATOM 1114 C TYR A 75 -8.874 2.270 3.955 1.00 0.23 C ATOM 1115 O TYR A 75 -10.022 2.618 4.005 1.00 0.29 O ATOM 1116 CB TYR A 75 -6.777 3.453 4.546 1.00 0.29 C ATOM 1117 CG TYR A 75 -7.163 4.861 4.132 1.00 0.30 C ATOM 1118 CD1 TYR A 75 -7.580 5.150 2.839 1.00 0.36 C ATOM 1119 CD2 TYR A 75 -7.089 5.902 5.040 1.00 0.41 C ATOM 1120 CE1 TYR A 75 -7.916 6.439 2.473 1.00 0.42 C ATOM 1121 CE2 TYR A 75 -7.421 7.186 4.681 1.00 0.47 C ATOM 1122 CZ TYR A 75 -7.836 7.450 3.401 1.00 0.45 C ATOM 1123 OH TYR A 75 -8.174 8.733 3.046 1.00 0.53 O ATOM 0 H TYR A 75 -6.450 1.129 5.270 1.00 0.26 H new ATOM 0 HA TYR A 75 -8.424 3.128 5.867 1.00 0.25 H new ATOM 0 HB2 TYR A 75 -6.010 3.518 5.318 1.00 0.29 H new ATOM 0 HB3 TYR A 75 -6.326 2.952 3.689 1.00 0.29 H new ATOM 0 HD1 TYR A 75 -7.642 4.356 2.110 1.00 0.36 H new ATOM 0 HD2 TYR A 75 -6.764 5.702 6.050 1.00 0.41 H new ATOM 0 HE1 TYR A 75 -8.239 6.651 1.465 1.00 0.42 H new ATOM 0 HE2 TYR A 75 -7.355 7.985 5.405 1.00 0.47 H new ATOM 0 HH TYR A 75 -8.063 9.326 3.818 1.00 0.53 H new ATOM 1133 N ILE A 76 -8.370 1.555 2.991 1.00 0.22 N ATOM 1134 CA ILE A 76 -9.074 1.165 1.790 1.00 0.23 C ATOM 1135 C ILE A 76 -10.353 0.403 2.129 1.00 0.24 C ATOM 1136 O ILE A 76 -11.400 0.774 1.679 1.00 0.27 O ATOM 1137 CB ILE A 76 -8.129 0.312 0.922 1.00 0.22 C ATOM 1138 CG1 ILE A 76 -6.844 1.109 0.671 1.00 0.23 C ATOM 1139 CG2 ILE A 76 -8.797 -0.036 -0.401 1.00 0.25 C ATOM 1140 CD1 ILE A 76 -5.708 0.316 0.083 1.00 0.25 C ATOM 0 H ILE A 76 -7.411 1.208 3.016 1.00 0.22 H new ATOM 0 HA ILE A 76 -9.372 2.054 1.234 1.00 0.23 H new ATOM 0 HB ILE A 76 -7.894 -0.618 1.439 1.00 0.22 H new ATOM 0 HG12 ILE A 76 -7.073 1.938 0.001 1.00 0.23 H new ATOM 0 HG13 ILE A 76 -6.514 1.544 1.615 1.00 0.23 H new ATOM 0 HG21 ILE A 76 -8.118 -0.639 -1.004 1.00 0.25 H new ATOM 0 HG22 ILE A 76 -9.710 -0.600 -0.210 1.00 0.25 H new ATOM 0 HG23 ILE A 76 -9.042 0.881 -0.937 1.00 0.25 H new ATOM 0 HD11 ILE A 76 -4.845 0.966 -0.058 1.00 0.25 H new ATOM 0 HD12 ILE A 76 -5.444 -0.497 0.759 1.00 0.25 H new ATOM 0 HD13 ILE A 76 -6.012 -0.097 -0.879 1.00 0.25 H new ATOM 1152 N LEU A 77 -10.242 -0.630 2.950 1.00 0.24 N ATOM 1153 CA LEU A 77 -11.387 -1.459 3.395 1.00 0.29 C ATOM 1154 C LEU A 77 -12.526 -0.596 3.928 1.00 0.34 C ATOM 1155 O LEU A 77 -13.695 -0.825 3.630 1.00 0.43 O ATOM 1156 CB LEU A 77 -10.925 -2.406 4.521 1.00 0.30 C ATOM 1157 CG LEU A 77 -12.012 -3.232 5.219 1.00 0.40 C ATOM 1158 CD1 LEU A 77 -12.612 -4.265 4.291 1.00 0.88 C ATOM 1159 CD2 LEU A 77 -11.476 -3.870 6.489 1.00 1.15 C ATOM 0 H LEU A 77 -9.349 -0.932 3.339 1.00 0.24 H new ATOM 0 HA LEU A 77 -11.746 -2.023 2.534 1.00 0.29 H new ATOM 0 HB2 LEU A 77 -10.189 -3.095 4.105 1.00 0.30 H new ATOM 0 HB3 LEU A 77 -10.413 -1.811 5.277 1.00 0.30 H new ATOM 0 HG LEU A 77 -12.815 -2.551 5.500 1.00 0.40 H new ATOM 0 HD11 LEU A 77 -13.378 -4.830 4.822 1.00 0.88 H new ATOM 0 HD12 LEU A 77 -13.060 -3.766 3.432 1.00 0.88 H new ATOM 0 HD13 LEU A 77 -11.831 -4.945 3.950 1.00 0.88 H new ATOM 0 HD21 LEU A 77 -12.266 -4.450 6.966 1.00 1.15 H new ATOM 0 HD22 LEU A 77 -10.642 -4.527 6.242 1.00 1.15 H new ATOM 0 HD23 LEU A 77 -11.135 -3.091 7.172 1.00 1.15 H new ATOM 1171 N ASP A 78 -12.160 0.391 4.683 1.00 0.32 N ATOM 1172 CA ASP A 78 -13.133 1.254 5.366 1.00 0.39 C ATOM 1173 C ASP A 78 -13.554 2.451 4.495 1.00 0.41 C ATOM 1174 O ASP A 78 -14.661 2.970 4.600 1.00 0.50 O ATOM 1175 CB ASP A 78 -12.541 1.728 6.703 1.00 0.45 C ATOM 1176 CG ASP A 78 -13.480 2.584 7.522 1.00 0.57 C ATOM 1177 OD1 ASP A 78 -14.421 2.042 8.132 1.00 0.67 O ATOM 1178 OD2 ASP A 78 -13.322 3.820 7.534 1.00 0.64 O ATOM 0 H ASP A 78 -11.186 0.639 4.857 1.00 0.32 H new ATOM 0 HA ASP A 78 -14.036 0.672 5.554 1.00 0.39 H new ATOM 0 HB2 ASP A 78 -12.254 0.856 7.291 1.00 0.45 H new ATOM 0 HB3 ASP A 78 -11.630 2.293 6.505 1.00 0.45 H new ATOM 1183 N HIS A 79 -12.667 2.862 3.637 1.00 0.37 N ATOM 1184 CA HIS A 79 -12.838 4.055 2.806 1.00 0.43 C ATOM 1185 C HIS A 79 -13.231 3.747 1.370 1.00 0.51 C ATOM 1186 O HIS A 79 -13.244 4.656 0.551 1.00 0.91 O ATOM 1187 CB HIS A 79 -11.586 4.946 2.859 1.00 0.48 C ATOM 1188 CG HIS A 79 -11.438 5.719 4.141 1.00 0.83 C ATOM 1189 ND1 HIS A 79 -11.659 7.071 4.237 1.00 1.18 N ATOM 1190 CD2 HIS A 79 -11.063 5.323 5.384 1.00 1.15 C ATOM 1191 CE1 HIS A 79 -11.431 7.470 5.465 1.00 1.53 C ATOM 1192 NE2 HIS A 79 -11.071 6.435 6.176 1.00 1.52 N ATOM 0 H HIS A 79 -11.782 2.380 3.480 1.00 0.37 H new ATOM 0 HA HIS A 79 -13.678 4.602 3.234 1.00 0.43 H new ATOM 0 HB2 HIS A 79 -10.703 4.323 2.719 1.00 0.48 H new ATOM 0 HB3 HIS A 79 -11.617 5.648 2.025 1.00 0.48 H new ATOM 0 HD2 HIS A 79 -10.807 4.319 5.689 1.00 1.15 H new ATOM 0 HE1 HIS A 79 -11.525 8.483 5.827 1.00 1.53 H new ATOM 0 HE2 HIS A 79 -10.833 6.455 7.168 1.00 1.52 H new ATOM 1201 N GLN A 80 -13.487 2.457 1.083 1.00 0.41 N ATOM 1202 CA GLN A 80 -13.918 1.947 -0.243 1.00 0.55 C ATOM 1203 C GLN A 80 -14.767 2.936 -1.024 1.00 0.62 C ATOM 1204 O GLN A 80 -15.842 3.349 -0.572 1.00 0.89 O ATOM 1205 CB GLN A 80 -14.721 0.664 -0.061 1.00 0.87 C ATOM 1206 CG GLN A 80 -13.917 -0.535 0.363 1.00 0.64 C ATOM 1207 CD GLN A 80 -12.909 -0.956 -0.675 1.00 0.49 C ATOM 1208 OE1 GLN A 80 -11.814 -1.493 -0.228 1.00 0.57 O flip ATOM 1209 NE2 GLN A 80 -13.117 -0.781 -1.872 1.00 0.51 N flip ATOM 0 H GLN A 80 -13.399 1.718 1.780 1.00 0.41 H new ATOM 0 HA GLN A 80 -13.007 1.772 -0.814 1.00 0.55 H new ATOM 0 HB2 GLN A 80 -15.499 0.842 0.682 1.00 0.87 H new ATOM 0 HB3 GLN A 80 -15.224 0.432 -1.000 1.00 0.87 H new ATOM 0 HG2 GLN A 80 -13.400 -0.309 1.295 1.00 0.64 H new ATOM 0 HG3 GLN A 80 -14.592 -1.366 0.566 1.00 0.64 H new ATOM 0 HE21 GLN A 80 -13.991 -0.356 -2.181 1.00 0.51 H new ATOM 0 HE22 GLN A 80 -12.416 -1.061 -2.558 1.00 0.51 H new ATOM 1218 N ALA A 81 -14.276 3.312 -2.176 1.00 0.68 N ATOM 1219 CA ALA A 81 -14.951 4.239 -3.029 1.00 0.96 C ATOM 1220 C ALA A 81 -15.869 3.470 -3.942 1.00 1.47 C ATOM 1221 O ALA A 81 -17.090 3.539 -3.771 1.00 1.72 O ATOM 1222 CB ALA A 81 -13.951 5.064 -3.826 1.00 1.11 C ATOM 1223 OXT ALA A 81 -15.367 2.716 -4.793 1.00 2.36 O ATOM 0 H ALA A 81 -13.387 2.977 -2.547 1.00 0.68 H new ATOM 0 HA ALA A 81 -15.537 4.935 -2.428 1.00 0.96 H new ATOM 0 HB1 ALA A 81 -14.486 5.763 -4.469 1.00 1.11 H new ATOM 0 HB2 ALA A 81 -13.309 5.619 -3.141 1.00 1.11 H new ATOM 0 HB3 ALA A 81 -13.340 4.402 -4.440 1.00 1.11 H new TER 1229 ALA A 81 HETATM 1230 C1 SHW A 101 4.657 6.870 3.908 1.00 0.93 C HETATM 1231 O1 SHW A 101 5.243 7.682 3.134 1.00 1.70 O HETATM 1232 S1 SHW A 101 4.992 6.687 5.609 1.00 1.36 S HETATM 1233 C2 SHW A 101 3.546 5.955 3.403 1.00 0.71 C HETATM 1234 C3 SHW A 101 3.605 4.506 3.952 1.00 0.77 C HETATM 1235 O3 SHW A 101 4.802 3.840 3.525 1.00 1.17 O HETATM 1236 C4 SHW A 101 2.379 3.713 3.473 1.00 0.78 C HETATM 1237 C5 SHW A 101 2.231 3.631 1.960 1.00 0.80 C HETATM 1238 C6 SHW A 101 0.962 2.899 1.568 1.00 0.80 C HETATM 1239 C7 SHW A 101 0.787 2.873 0.062 1.00 0.89 C HETATM 1240 C8 SHW A 101 -0.508 2.182 -0.284 1.00 0.85 C HETATM 1241 O23 SHW A 101 13.384 10.605 -0.668 1.00 2.15 O HETATM 1242 P24 SHW A 101 12.554 10.350 0.529 1.00 1.48 P HETATM 1243 O26 SHW A 101 13.198 10.343 1.871 1.00 2.11 O HETATM 1244 O27 SHW A 101 11.421 11.404 0.596 1.00 1.55 O HETATM 1245 C28 SHW A 101 10.520 11.485 -0.554 1.00 2.06 C HETATM 1246 C29 SHW A 101 9.440 12.516 -0.303 1.00 2.78 C HETATM 1247 C30 SHW A 101 10.118 13.861 -0.220 1.00 3.46 C HETATM 1248 C31 SHW A 101 8.456 12.516 -1.476 1.00 3.50 C HETATM 1249 C32 SHW A 101 8.653 12.220 1.053 1.00 2.71 C HETATM 1250 O33 SHW A 101 7.641 13.205 1.226 1.00 3.03 O HETATM 1251 C34 SHW A 101 7.921 10.890 1.025 1.00 2.54 C HETATM 1252 O35 SHW A 101 6.712 10.893 0.825 1.00 2.73 O HETATM 1253 N36 SHW A 101 8.608 9.790 1.238 1.00 2.45 N HETATM 1254 C37 SHW A 101 8.000 8.445 1.238 1.00 2.39 C HETATM 1255 C38 SHW A 101 8.951 7.286 1.621 1.00 2.30 C HETATM 1256 C39 SHW A 101 8.914 6.857 3.083 1.00 1.73 C HETATM 1257 O40 SHW A 101 9.812 6.146 3.560 1.00 2.01 O HETATM 1258 N41 SHW A 101 7.872 7.264 3.779 1.00 1.26 N HETATM 1259 C42 SHW A 101 7.665 6.948 5.170 1.00 1.07 C HETATM 1260 C43 SHW A 101 6.441 7.629 5.789 1.00 1.20 C HETATM 0 HO33 SHW A 101 6.760 12.777 1.200 1.00 3.03 H new HETATM 0 HN41 SHW A 101 7.172 7.835 3.306 1.00 1.26 H new HETATM 0 HN36 SHW A 101 9.610 9.870 1.412 1.00 2.45 H new HETATM 0 H43A SHW A 101 6.297 8.604 5.323 1.00 1.20 H new HETATM 0 H42A SHW A 101 7.559 5.868 5.275 1.00 1.07 H new HETATM 0 H38A SHW A 101 8.709 6.422 1.002 1.00 2.30 H new HETATM 0 H37A SHW A 101 7.158 8.445 1.930 1.00 2.39 H new HETATM 0 H31B SHW A 101 8.987 12.761 -2.396 1.00 3.50 H new HETATM 0 H31A SHW A 101 8.003 11.529 -1.571 1.00 3.50 H new HETATM 0 H30B SHW A 101 10.839 13.855 0.597 1.00 3.46 H new HETATM 0 H30A SHW A 101 10.634 14.067 -1.158 1.00 3.46 H new HETATM 0 H28A SHW A 101 11.084 11.749 -1.449 1.00 2.06 H new HETATM 0 HO3 SHW A 101 4.819 3.794 2.546 1.00 1.17 H new HETATM 0 H8B SHW A 101 -0.488 1.161 0.096 1.00 0.85 H new HETATM 0 H8A SHW A 101 -1.340 2.721 0.168 1.00 0.85 H new HETATM 0 H8 SHW A 101 -0.633 2.164 -1.367 1.00 0.85 H new HETATM 0 H7A SHW A 101 0.785 3.889 -0.332 1.00 0.89 H new HETATM 0 H7 SHW A 101 1.624 2.352 -0.403 1.00 0.89 H new HETATM 0 H6A SHW A 101 0.995 1.879 1.951 1.00 0.80 H new HETATM 0 H6 SHW A 101 0.102 3.385 2.028 1.00 0.80 H new HETATM 0 H5A SHW A 101 2.218 4.636 1.539 1.00 0.80 H new HETATM 0 H5 SHW A 101 3.094 3.119 1.535 1.00 0.80 H new HETATM 0 H4A SHW A 101 2.437 2.701 3.875 1.00 0.78 H new HETATM 0 H43 SHW A 101 6.625 7.807 6.848 1.00 1.20 H new HETATM 0 H42 SHW A 101 8.552 7.237 5.733 1.00 1.07 H new HETATM 0 H4 SHW A 101 1.481 4.170 3.889 1.00 0.78 H new HETATM 0 H38 SHW A 101 9.971 7.580 1.373 1.00 2.30 H new HETATM 0 H37 SHW A 101 7.596 8.248 0.245 1.00 2.39 H new HETATM 0 H32 SHW A 101 9.399 12.218 1.848 1.00 2.71 H new HETATM 0 H31 SHW A 101 7.677 13.258 -1.298 1.00 3.50 H new HETATM 0 H30 SHW A 101 9.371 14.634 -0.039 1.00 3.46 H new HETATM 0 H3 SHW A 101 3.607 4.558 5.041 1.00 0.77 H new HETATM 0 H2A SHW A 101 2.584 6.392 3.670 1.00 0.71 H new HETATM 0 H28 SHW A 101 10.067 10.511 -0.739 1.00 2.06 H new HETATM 0 H2 SHW A 101 3.589 5.919 2.314 1.00 0.71 H new