USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 646 hydrogens (35 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 THR OG1 : rot 180:sc= -0.396 USER MOD Set 1.2: A 43 MET CE :methyl 154:sc= -3.47! (180deg=-3.09!) USER MOD Single : A 1 ALA N :NH3+ -116:sc= 0.161 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0865 USER MOD Single : A 4 GLN : amide:sc= -1.56 X(o=-1.6,f=-1.4) USER MOD Single : A 16 ASN : amide:sc= -1.44 K(o=-1.4,f=-0.59) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 166:sc= 1.14 (180deg=0.836) USER MOD Single : A 31 SER OG : rot 13:sc= 0.419 USER MOD Single : A 42 SER OG : rot 180:sc=-0.00892 USER MOD Single : A 57 LYS NZ :NH3+ 141:sc= 0.529 (180deg=-1.18!) USER MOD Single : A 64 LYS NZ :NH3+ 168:sc= 0.44 (180deg=0.206) USER MOD Single : A 65 ASN : amide:sc= 0.735 K(o=0.74,f=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0.426 USER MOD Single : A 73 THR OG1 : rot 92:sc= 1.25 USER MOD Single : A 74 LYS NZ :NH3+ -167:sc= -0.0303 (180deg=-0.187) USER MOD Single : A 75 TYR OH : rot -164:sc= 1.05 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 80 GLN : amide:sc= -5.26! K(o=-5.3!,f=-1.9) USER MOD Single : A 101 SHW O3 : rot 180:sc= 0 USER MOD Single : A 101 SHW O33 : rot 118:sc= 0.214 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.671 -2.001 -2.335 1.00 2.05 N ATOM 2 CA ALA A 1 -15.849 -2.602 -1.294 1.00 1.60 C ATOM 3 C ALA A 1 -14.879 -3.583 -1.920 1.00 1.37 C ATOM 4 O ALA A 1 -14.995 -3.885 -3.116 1.00 1.60 O ATOM 5 CB ALA A 1 -16.723 -3.292 -0.270 1.00 1.97 C ATOM 0 H1 ALA A 1 -16.481 -0.980 -2.381 1.00 2.05 H new ATOM 0 H2 ALA A 1 -16.444 -2.437 -3.252 1.00 2.05 H new ATOM 0 H3 ALA A 1 -17.676 -2.157 -2.117 1.00 2.05 H new ATOM 0 HA ALA A 1 -15.283 -1.822 -0.785 1.00 1.60 H new ATOM 0 HB1 ALA A 1 -16.096 -3.737 0.503 1.00 1.97 H new ATOM 0 HB2 ALA A 1 -17.396 -2.564 0.183 1.00 1.97 H new ATOM 0 HB3 ALA A 1 -17.307 -4.072 -0.757 1.00 1.97 H new ATOM 13 N ALA A 2 -13.920 -4.072 -1.145 1.00 1.02 N ATOM 14 CA ALA A 2 -12.996 -5.056 -1.627 1.00 0.88 C ATOM 15 C ALA A 2 -12.595 -5.894 -0.467 1.00 0.73 C ATOM 16 O ALA A 2 -12.424 -5.363 0.628 1.00 0.88 O ATOM 17 CB ALA A 2 -11.775 -4.403 -2.266 1.00 0.88 C ATOM 0 H ALA A 2 -13.772 -3.793 -0.175 1.00 1.02 H new ATOM 0 HA ALA A 2 -13.467 -5.665 -2.399 1.00 0.88 H new ATOM 0 HB1 ALA A 2 -11.093 -5.176 -2.621 1.00 0.88 H new ATOM 0 HB2 ALA A 2 -12.091 -3.784 -3.105 1.00 0.88 H new ATOM 0 HB3 ALA A 2 -11.267 -3.782 -1.528 1.00 0.88 H new ATOM 23 N THR A 3 -12.491 -7.175 -0.678 1.00 0.54 N ATOM 24 CA THR A 3 -12.104 -8.087 0.355 1.00 0.48 C ATOM 25 C THR A 3 -10.642 -7.758 0.737 1.00 0.39 C ATOM 26 O THR A 3 -9.834 -7.440 -0.133 1.00 0.37 O ATOM 27 CB THR A 3 -12.236 -9.506 -0.195 1.00 0.54 C ATOM 28 OG1 THR A 3 -13.351 -9.530 -1.115 1.00 1.05 O ATOM 29 CG2 THR A 3 -12.531 -10.481 0.934 1.00 0.94 C ATOM 0 H THR A 3 -12.674 -7.617 -1.579 1.00 0.54 H new ATOM 0 HA THR A 3 -12.730 -8.003 1.243 1.00 0.48 H new ATOM 0 HB THR A 3 -11.307 -9.793 -0.688 1.00 0.54 H new ATOM 0 HG1 THR A 3 -13.453 -10.433 -1.482 1.00 1.05 H new ATOM 0 HG21 THR A 3 -12.623 -11.489 0.530 1.00 0.94 H new ATOM 0 HG22 THR A 3 -11.718 -10.454 1.660 1.00 0.94 H new ATOM 0 HG23 THR A 3 -13.464 -10.200 1.423 1.00 0.94 H new ATOM 37 N GLN A 4 -10.324 -7.808 2.011 1.00 0.39 N ATOM 38 CA GLN A 4 -9.051 -7.296 2.533 1.00 0.34 C ATOM 39 C GLN A 4 -7.806 -7.965 1.951 1.00 0.27 C ATOM 40 O GLN A 4 -6.765 -7.328 1.793 1.00 0.25 O ATOM 41 CB GLN A 4 -9.050 -7.371 4.026 1.00 0.47 C ATOM 42 CG GLN A 4 -10.126 -6.526 4.638 1.00 0.63 C ATOM 43 CD GLN A 4 -10.202 -6.716 6.127 1.00 0.81 C ATOM 44 OE1 GLN A 4 -10.948 -7.559 6.605 1.00 1.25 O ATOM 45 NE2 GLN A 4 -9.431 -5.982 6.870 1.00 1.20 N ATOM 0 H GLN A 4 -10.934 -8.204 2.726 1.00 0.39 H new ATOM 0 HA GLN A 4 -8.987 -6.258 2.207 1.00 0.34 H new ATOM 0 HB2 GLN A 4 -9.185 -8.407 4.336 1.00 0.47 H new ATOM 0 HB3 GLN A 4 -8.079 -7.049 4.403 1.00 0.47 H new ATOM 0 HG2 GLN A 4 -9.936 -5.476 4.414 1.00 0.63 H new ATOM 0 HG3 GLN A 4 -11.087 -6.779 4.189 1.00 0.63 H new ATOM 0 HE21 GLN A 4 -8.820 -5.287 6.441 1.00 1.20 H new ATOM 0 HE22 GLN A 4 -9.436 -6.100 7.883 1.00 1.20 H new ATOM 54 N GLU A 5 -7.931 -9.207 1.580 1.00 0.33 N ATOM 55 CA GLU A 5 -6.801 -9.961 1.041 1.00 0.37 C ATOM 56 C GLU A 5 -6.563 -9.499 -0.377 1.00 0.30 C ATOM 57 O GLU A 5 -5.430 -9.379 -0.820 1.00 0.32 O ATOM 58 CB GLU A 5 -7.047 -11.485 1.052 1.00 0.56 C ATOM 59 CG GLU A 5 -7.447 -12.112 2.392 1.00 0.85 C ATOM 60 CD GLU A 5 -8.810 -11.700 2.873 1.00 1.42 C ATOM 61 OE1 GLU A 5 -9.802 -11.993 2.173 1.00 1.67 O ATOM 62 OE2 GLU A 5 -8.910 -11.056 3.942 1.00 2.30 O ATOM 0 H GLU A 5 -8.803 -9.734 1.636 1.00 0.33 H new ATOM 0 HA GLU A 5 -5.932 -9.776 1.672 1.00 0.37 H new ATOM 0 HB2 GLU A 5 -7.829 -11.708 0.326 1.00 0.56 H new ATOM 0 HB3 GLU A 5 -6.139 -11.978 0.704 1.00 0.56 H new ATOM 0 HG2 GLU A 5 -7.418 -13.197 2.297 1.00 0.85 H new ATOM 0 HG3 GLU A 5 -6.708 -11.838 3.145 1.00 0.85 H new ATOM 69 N GLU A 6 -7.658 -9.231 -1.063 1.00 0.31 N ATOM 70 CA GLU A 6 -7.676 -8.680 -2.407 1.00 0.34 C ATOM 71 C GLU A 6 -7.031 -7.290 -2.376 1.00 0.25 C ATOM 72 O GLU A 6 -6.320 -6.902 -3.291 1.00 0.27 O ATOM 73 CB GLU A 6 -9.142 -8.586 -2.877 1.00 0.47 C ATOM 74 CG GLU A 6 -9.360 -8.141 -4.305 1.00 0.57 C ATOM 75 CD GLU A 6 -8.904 -9.163 -5.300 1.00 1.19 C ATOM 76 OE1 GLU A 6 -9.609 -10.131 -5.531 1.00 1.92 O ATOM 77 OE2 GLU A 6 -7.792 -9.019 -5.850 1.00 1.75 O ATOM 0 H GLU A 6 -8.592 -9.396 -0.688 1.00 0.31 H new ATOM 0 HA GLU A 6 -7.119 -9.314 -3.097 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -9.606 -9.564 -2.749 1.00 0.47 H new ATOM 0 HB3 GLU A 6 -9.669 -7.895 -2.219 1.00 0.47 H new ATOM 0 HG2 GLU A 6 -10.419 -7.935 -4.460 1.00 0.57 H new ATOM 0 HG3 GLU A 6 -8.825 -7.207 -4.477 1.00 0.57 H new ATOM 84 N ILE A 7 -7.267 -6.564 -1.290 1.00 0.21 N ATOM 85 CA ILE A 7 -6.672 -5.258 -1.086 1.00 0.19 C ATOM 86 C ILE A 7 -5.156 -5.427 -0.942 1.00 0.18 C ATOM 87 O ILE A 7 -4.384 -4.842 -1.685 1.00 0.21 O ATOM 88 CB ILE A 7 -7.226 -4.600 0.188 1.00 0.20 C ATOM 89 CG1 ILE A 7 -8.754 -4.546 0.139 1.00 0.25 C ATOM 90 CG2 ILE A 7 -6.641 -3.200 0.351 1.00 0.26 C ATOM 91 CD1 ILE A 7 -9.393 -3.898 1.349 1.00 0.29 C ATOM 0 H ILE A 7 -7.876 -6.867 -0.530 1.00 0.21 H new ATOM 0 HA ILE A 7 -6.910 -4.622 -1.939 1.00 0.19 H new ATOM 0 HB ILE A 7 -6.934 -5.200 1.050 1.00 0.20 H new ATOM 0 HG12 ILE A 7 -9.058 -4.000 -0.754 1.00 0.25 H new ATOM 0 HG13 ILE A 7 -9.139 -5.561 0.039 1.00 0.25 H new ATOM 0 HG21 ILE A 7 -7.040 -2.742 1.256 1.00 0.26 H new ATOM 0 HG22 ILE A 7 -5.556 -3.266 0.425 1.00 0.26 H new ATOM 0 HG23 ILE A 7 -6.909 -2.591 -0.512 1.00 0.26 H new ATOM 0 HD11 ILE A 7 -10.477 -3.901 1.233 1.00 0.29 H new ATOM 0 HD12 ILE A 7 -9.122 -4.455 2.246 1.00 0.29 H new ATOM 0 HD13 ILE A 7 -9.041 -2.871 1.440 1.00 0.29 H new ATOM 103 N VAL A 8 -4.750 -6.223 0.022 1.00 0.18 N ATOM 104 CA VAL A 8 -3.345 -6.536 0.245 1.00 0.20 C ATOM 105 C VAL A 8 -2.673 -7.059 -1.050 1.00 0.23 C ATOM 106 O VAL A 8 -1.542 -6.690 -1.365 1.00 0.26 O ATOM 107 CB VAL A 8 -3.202 -7.552 1.412 1.00 0.23 C ATOM 108 CG1 VAL A 8 -1.783 -8.083 1.523 1.00 0.32 C ATOM 109 CG2 VAL A 8 -3.610 -6.879 2.717 1.00 0.23 C ATOM 0 H VAL A 8 -5.384 -6.677 0.680 1.00 0.18 H new ATOM 0 HA VAL A 8 -2.827 -5.619 0.526 1.00 0.20 H new ATOM 0 HB VAL A 8 -3.855 -8.401 1.209 1.00 0.23 H new ATOM 0 HG11 VAL A 8 -1.723 -8.790 2.350 1.00 0.32 H new ATOM 0 HG12 VAL A 8 -1.509 -8.585 0.595 1.00 0.32 H new ATOM 0 HG13 VAL A 8 -1.098 -7.255 1.703 1.00 0.32 H new ATOM 0 HG21 VAL A 8 -3.511 -7.588 3.539 1.00 0.23 H new ATOM 0 HG22 VAL A 8 -2.965 -6.019 2.900 1.00 0.23 H new ATOM 0 HG23 VAL A 8 -4.646 -6.547 2.647 1.00 0.23 H new ATOM 119 N ALA A 9 -3.399 -7.866 -1.808 1.00 0.24 N ATOM 120 CA ALA A 9 -2.911 -8.396 -3.078 1.00 0.28 C ATOM 121 C ALA A 9 -2.762 -7.280 -4.102 1.00 0.26 C ATOM 122 O ALA A 9 -1.801 -7.245 -4.872 1.00 0.29 O ATOM 123 CB ALA A 9 -3.849 -9.451 -3.611 1.00 0.32 C ATOM 0 H ALA A 9 -4.341 -8.173 -1.564 1.00 0.24 H new ATOM 0 HA ALA A 9 -1.935 -8.848 -2.900 1.00 0.28 H new ATOM 0 HB1 ALA A 9 -3.467 -9.833 -4.558 1.00 0.32 H new ATOM 0 HB2 ALA A 9 -3.923 -10.268 -2.894 1.00 0.32 H new ATOM 0 HB3 ALA A 9 -4.836 -9.015 -3.767 1.00 0.32 H new ATOM 129 N GLY A 10 -3.708 -6.352 -4.074 1.00 0.24 N ATOM 130 CA GLY A 10 -3.694 -5.211 -4.947 1.00 0.25 C ATOM 131 C GLY A 10 -2.517 -4.339 -4.649 1.00 0.25 C ATOM 132 O GLY A 10 -1.944 -3.746 -5.529 1.00 0.31 O ATOM 0 H GLY A 10 -4.506 -6.379 -3.439 1.00 0.24 H new ATOM 0 HA2 GLY A 10 -3.656 -5.540 -5.985 1.00 0.25 H new ATOM 0 HA3 GLY A 10 -4.616 -4.642 -4.826 1.00 0.25 H new ATOM 136 N LEU A 11 -2.170 -4.268 -3.397 1.00 0.21 N ATOM 137 CA LEU A 11 -0.995 -3.560 -2.973 1.00 0.22 C ATOM 138 C LEU A 11 0.246 -4.297 -3.465 1.00 0.23 C ATOM 139 O LEU A 11 1.112 -3.711 -4.109 1.00 0.26 O ATOM 140 CB LEU A 11 -0.965 -3.457 -1.449 1.00 0.22 C ATOM 141 CG LEU A 11 -2.088 -2.659 -0.792 1.00 0.23 C ATOM 142 CD1 LEU A 11 -1.989 -2.759 0.720 1.00 0.28 C ATOM 143 CD2 LEU A 11 -2.025 -1.205 -1.227 1.00 0.29 C ATOM 0 H LEU A 11 -2.695 -4.701 -2.637 1.00 0.21 H new ATOM 0 HA LEU A 11 -1.012 -2.554 -3.393 1.00 0.22 H new ATOM 0 HB2 LEU A 11 -0.981 -4.467 -1.040 1.00 0.22 H new ATOM 0 HB3 LEU A 11 -0.015 -3.010 -1.157 1.00 0.22 H new ATOM 0 HG LEU A 11 -3.044 -3.077 -1.108 1.00 0.23 H new ATOM 0 HD11 LEU A 11 -2.796 -2.185 1.176 1.00 0.28 H new ATOM 0 HD12 LEU A 11 -2.071 -3.803 1.022 1.00 0.28 H new ATOM 0 HD13 LEU A 11 -1.029 -2.360 1.049 1.00 0.28 H new ATOM 0 HD21 LEU A 11 -2.832 -0.648 -0.751 1.00 0.29 H new ATOM 0 HD22 LEU A 11 -1.066 -0.778 -0.933 1.00 0.29 H new ATOM 0 HD23 LEU A 11 -2.132 -1.144 -2.310 1.00 0.29 H new ATOM 155 N ALA A 12 0.282 -5.593 -3.193 1.00 0.21 N ATOM 156 CA ALA A 12 1.399 -6.474 -3.536 1.00 0.22 C ATOM 157 C ALA A 12 1.767 -6.407 -5.022 1.00 0.23 C ATOM 158 O ALA A 12 2.953 -6.319 -5.373 1.00 0.24 O ATOM 159 CB ALA A 12 1.072 -7.905 -3.125 1.00 0.24 C ATOM 0 H ALA A 12 -0.480 -6.077 -2.717 1.00 0.21 H new ATOM 0 HA ALA A 12 2.273 -6.127 -2.984 1.00 0.22 H new ATOM 0 HB1 ALA A 12 1.907 -8.557 -3.382 1.00 0.24 H new ATOM 0 HB2 ALA A 12 0.899 -7.944 -2.050 1.00 0.24 H new ATOM 0 HB3 ALA A 12 0.176 -8.238 -3.649 1.00 0.24 H new ATOM 165 N GLU A 13 0.754 -6.407 -5.883 1.00 0.24 N ATOM 166 CA GLU A 13 0.971 -6.360 -7.339 1.00 0.28 C ATOM 167 C GLU A 13 1.624 -5.045 -7.778 1.00 0.25 C ATOM 168 O GLU A 13 2.374 -4.997 -8.764 1.00 0.33 O ATOM 169 CB GLU A 13 -0.327 -6.606 -8.124 1.00 0.44 C ATOM 170 CG GLU A 13 -1.408 -5.578 -7.870 1.00 0.53 C ATOM 171 CD GLU A 13 -2.589 -5.705 -8.784 1.00 1.02 C ATOM 172 OE1 GLU A 13 -2.528 -5.182 -9.924 1.00 1.23 O ATOM 173 OE2 GLU A 13 -3.607 -6.300 -8.389 1.00 1.46 O ATOM 0 H GLU A 13 -0.227 -6.439 -5.606 1.00 0.24 H new ATOM 0 HA GLU A 13 1.660 -7.172 -7.572 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -0.097 -6.620 -9.189 1.00 0.44 H new ATOM 0 HB3 GLU A 13 -0.712 -7.593 -7.868 1.00 0.44 H new ATOM 0 HG2 GLU A 13 -1.747 -5.668 -6.838 1.00 0.53 H new ATOM 0 HG3 GLU A 13 -0.981 -4.581 -7.979 1.00 0.53 H new ATOM 180 N ILE A 14 1.354 -4.012 -7.045 1.00 0.23 N ATOM 181 CA ILE A 14 1.889 -2.703 -7.304 1.00 0.25 C ATOM 182 C ILE A 14 3.311 -2.629 -6.769 1.00 0.22 C ATOM 183 O ILE A 14 4.245 -2.235 -7.478 1.00 0.22 O ATOM 184 CB ILE A 14 1.004 -1.673 -6.599 1.00 0.30 C ATOM 185 CG1 ILE A 14 -0.354 -1.655 -7.268 1.00 0.33 C ATOM 186 CG2 ILE A 14 1.638 -0.296 -6.612 1.00 0.36 C ATOM 187 CD1 ILE A 14 -1.384 -0.875 -6.523 1.00 0.41 C ATOM 0 H ILE A 14 0.742 -4.051 -6.230 1.00 0.23 H new ATOM 0 HA ILE A 14 1.906 -2.499 -8.375 1.00 0.25 H new ATOM 0 HB ILE A 14 0.890 -1.957 -5.553 1.00 0.30 H new ATOM 0 HG12 ILE A 14 -0.249 -1.237 -8.269 1.00 0.33 H new ATOM 0 HG13 ILE A 14 -0.704 -2.681 -7.386 1.00 0.33 H new ATOM 0 HG21 ILE A 14 0.983 0.411 -6.103 1.00 0.36 H new ATOM 0 HG22 ILE A 14 2.599 -0.333 -6.100 1.00 0.36 H new ATOM 0 HG23 ILE A 14 1.788 0.026 -7.643 1.00 0.36 H new ATOM 0 HD11 ILE A 14 -2.329 -0.909 -7.065 1.00 0.41 H new ATOM 0 HD12 ILE A 14 -1.519 -1.305 -5.531 1.00 0.41 H new ATOM 0 HD13 ILE A 14 -1.058 0.161 -6.428 1.00 0.41 H new ATOM 199 N VAL A 15 3.461 -3.015 -5.509 1.00 0.21 N ATOM 200 CA VAL A 15 4.746 -3.020 -4.817 1.00 0.19 C ATOM 201 C VAL A 15 5.780 -3.813 -5.605 1.00 0.18 C ATOM 202 O VAL A 15 6.906 -3.371 -5.768 1.00 0.22 O ATOM 203 CB VAL A 15 4.613 -3.621 -3.390 1.00 0.22 C ATOM 204 CG1 VAL A 15 5.957 -3.685 -2.673 1.00 0.23 C ATOM 205 CG2 VAL A 15 3.640 -2.815 -2.570 1.00 0.29 C ATOM 0 H VAL A 15 2.685 -3.338 -4.930 1.00 0.21 H new ATOM 0 HA VAL A 15 5.075 -1.984 -4.733 1.00 0.19 H new ATOM 0 HB VAL A 15 4.241 -4.640 -3.502 1.00 0.22 H new ATOM 0 HG11 VAL A 15 5.819 -4.111 -1.679 1.00 0.23 H new ATOM 0 HG12 VAL A 15 6.644 -4.310 -3.244 1.00 0.23 H new ATOM 0 HG13 VAL A 15 6.370 -2.680 -2.583 1.00 0.23 H new ATOM 0 HG21 VAL A 15 3.558 -3.248 -1.573 1.00 0.29 H new ATOM 0 HG22 VAL A 15 3.995 -1.787 -2.491 1.00 0.29 H new ATOM 0 HG23 VAL A 15 2.662 -2.825 -3.052 1.00 0.29 H new ATOM 215 N ASN A 16 5.385 -4.959 -6.105 1.00 0.17 N ATOM 216 CA ASN A 16 6.288 -5.819 -6.870 1.00 0.19 C ATOM 217 C ASN A 16 6.822 -5.092 -8.111 1.00 0.22 C ATOM 218 O ASN A 16 7.967 -5.255 -8.481 1.00 0.27 O ATOM 219 CB ASN A 16 5.574 -7.094 -7.304 1.00 0.23 C ATOM 220 CG ASN A 16 6.524 -8.208 -7.745 1.00 0.31 C ATOM 221 OD1 ASN A 16 6.229 -8.957 -8.680 1.00 0.64 O ATOM 222 ND2 ASN A 16 7.576 -8.419 -7.001 1.00 0.29 N ATOM 0 H ASN A 16 4.440 -5.329 -6.001 1.00 0.17 H new ATOM 0 HA ASN A 16 7.126 -6.075 -6.222 1.00 0.19 H new ATOM 0 HB2 ASN A 16 4.961 -7.456 -6.479 1.00 0.23 H new ATOM 0 HB3 ASN A 16 4.896 -6.860 -8.125 1.00 0.23 H new ATOM 0 HD21 ASN A 16 8.179 -9.220 -7.186 1.00 0.29 H new ATOM 0 HD22 ASN A 16 7.795 -7.782 -6.235 1.00 0.29 H new ATOM 229 N GLU A 17 5.995 -4.244 -8.698 1.00 0.23 N ATOM 230 CA GLU A 17 6.360 -3.547 -9.912 1.00 0.29 C ATOM 231 C GLU A 17 7.200 -2.283 -9.634 1.00 0.30 C ATOM 232 O GLU A 17 8.226 -2.055 -10.282 1.00 0.44 O ATOM 233 CB GLU A 17 5.098 -3.201 -10.717 1.00 0.38 C ATOM 234 CG GLU A 17 5.375 -2.540 -12.054 1.00 0.63 C ATOM 235 CD GLU A 17 4.130 -2.348 -12.878 1.00 1.21 C ATOM 236 OE1 GLU A 17 3.758 -3.275 -13.626 1.00 1.48 O ATOM 237 OE2 GLU A 17 3.509 -1.271 -12.812 1.00 2.00 O ATOM 0 H GLU A 17 5.062 -4.023 -8.349 1.00 0.23 H new ATOM 0 HA GLU A 17 6.989 -4.215 -10.500 1.00 0.29 H new ATOM 0 HB2 GLU A 17 4.527 -4.114 -10.887 1.00 0.38 H new ATOM 0 HB3 GLU A 17 4.470 -2.539 -10.120 1.00 0.38 H new ATOM 0 HG2 GLU A 17 5.846 -1.572 -11.885 1.00 0.63 H new ATOM 0 HG3 GLU A 17 6.086 -3.147 -12.614 1.00 0.63 H new ATOM 244 N ILE A 18 6.776 -1.485 -8.671 1.00 0.23 N ATOM 245 CA ILE A 18 7.436 -0.196 -8.389 1.00 0.25 C ATOM 246 C ILE A 18 8.584 -0.354 -7.388 1.00 0.25 C ATOM 247 O ILE A 18 9.715 0.048 -7.645 1.00 0.28 O ATOM 248 CB ILE A 18 6.406 0.787 -7.787 1.00 0.25 C ATOM 249 CG1 ILE A 18 5.254 0.998 -8.756 1.00 0.27 C ATOM 250 CG2 ILE A 18 7.076 2.120 -7.481 1.00 0.28 C ATOM 251 CD1 ILE A 18 4.071 1.711 -8.171 1.00 0.28 C ATOM 0 H ILE A 18 5.982 -1.694 -8.066 1.00 0.23 H new ATOM 0 HA ILE A 18 7.838 0.180 -9.330 1.00 0.25 H new ATOM 0 HB ILE A 18 6.016 0.363 -6.862 1.00 0.25 H new ATOM 0 HG12 ILE A 18 5.616 1.565 -9.613 1.00 0.27 H new ATOM 0 HG13 ILE A 18 4.928 0.027 -9.130 1.00 0.27 H new ATOM 0 HG21 ILE A 18 6.343 2.807 -7.057 1.00 0.28 H new ATOM 0 HG22 ILE A 18 7.884 1.965 -6.766 1.00 0.28 H new ATOM 0 HG23 ILE A 18 7.481 2.543 -8.400 1.00 0.28 H new ATOM 0 HD11 ILE A 18 3.298 1.818 -8.932 1.00 0.28 H new ATOM 0 HD12 ILE A 18 3.678 1.136 -7.332 1.00 0.28 H new ATOM 0 HD13 ILE A 18 4.376 2.698 -7.823 1.00 0.28 H new ATOM 263 N ALA A 19 8.279 -0.944 -6.257 1.00 0.23 N ATOM 264 CA ALA A 19 9.243 -1.122 -5.195 1.00 0.26 C ATOM 265 C ALA A 19 10.212 -2.236 -5.567 1.00 0.26 C ATOM 266 O ALA A 19 11.408 -2.148 -5.323 1.00 0.34 O ATOM 267 CB ALA A 19 8.505 -1.474 -3.916 1.00 0.28 C ATOM 0 H ALA A 19 7.353 -1.316 -6.046 1.00 0.23 H new ATOM 0 HA ALA A 19 9.809 -0.202 -5.046 1.00 0.26 H new ATOM 0 HB1 ALA A 19 9.223 -1.611 -3.107 1.00 0.28 H new ATOM 0 HB2 ALA A 19 7.818 -0.668 -3.659 1.00 0.28 H new ATOM 0 HB3 ALA A 19 7.943 -2.397 -4.062 1.00 0.28 H new ATOM 273 N GLY A 20 9.685 -3.264 -6.182 1.00 0.23 N ATOM 274 CA GLY A 20 10.494 -4.393 -6.554 1.00 0.26 C ATOM 275 C GLY A 20 10.609 -5.352 -5.408 1.00 0.29 C ATOM 276 O GLY A 20 11.666 -5.941 -5.165 1.00 0.46 O ATOM 0 H GLY A 20 8.700 -3.341 -6.435 1.00 0.23 H new ATOM 0 HA2 GLY A 20 10.054 -4.896 -7.415 1.00 0.26 H new ATOM 0 HA3 GLY A 20 11.486 -4.055 -6.855 1.00 0.26 H new ATOM 280 N ILE A 21 9.537 -5.475 -4.670 1.00 0.27 N ATOM 281 CA ILE A 21 9.476 -6.374 -3.548 1.00 0.30 C ATOM 282 C ILE A 21 8.406 -7.414 -3.851 1.00 0.28 C ATOM 283 O ILE A 21 7.329 -7.048 -4.309 1.00 0.28 O ATOM 284 CB ILE A 21 9.116 -5.622 -2.220 1.00 0.32 C ATOM 285 CG1 ILE A 21 10.103 -4.470 -1.933 1.00 0.37 C ATOM 286 CG2 ILE A 21 9.084 -6.584 -1.037 1.00 0.36 C ATOM 287 CD1 ILE A 21 11.546 -4.905 -1.735 1.00 0.42 C ATOM 0 H ILE A 21 8.677 -4.951 -4.832 1.00 0.27 H new ATOM 0 HA ILE A 21 10.452 -6.836 -3.403 1.00 0.30 H new ATOM 0 HB ILE A 21 8.122 -5.195 -2.354 1.00 0.32 H new ATOM 0 HG12 ILE A 21 10.062 -3.760 -2.759 1.00 0.37 H new ATOM 0 HG13 ILE A 21 9.772 -3.940 -1.040 1.00 0.37 H new ATOM 0 HG21 ILE A 21 8.832 -6.036 -0.129 1.00 0.36 H new ATOM 0 HG22 ILE A 21 8.335 -7.355 -1.215 1.00 0.36 H new ATOM 0 HG23 ILE A 21 10.063 -7.049 -0.920 1.00 0.36 H new ATOM 0 HD11 ILE A 21 12.166 -4.030 -1.539 1.00 0.42 H new ATOM 0 HD12 ILE A 21 11.607 -5.590 -0.889 1.00 0.42 H new ATOM 0 HD13 ILE A 21 11.901 -5.407 -2.635 1.00 0.42 H new ATOM 299 N PRO A 22 8.743 -8.716 -3.724 1.00 0.31 N ATOM 300 CA PRO A 22 7.836 -9.853 -3.900 1.00 0.34 C ATOM 301 C PRO A 22 6.407 -9.613 -3.453 1.00 0.30 C ATOM 302 O PRO A 22 6.151 -9.204 -2.317 1.00 0.28 O ATOM 303 CB PRO A 22 8.483 -10.948 -3.025 1.00 0.39 C ATOM 304 CG PRO A 22 9.794 -10.381 -2.564 1.00 0.41 C ATOM 305 CD PRO A 22 10.076 -9.215 -3.449 1.00 0.36 C ATOM 0 HA PRO A 22 7.733 -10.095 -4.958 1.00 0.34 H new ATOM 0 HB2 PRO A 22 7.845 -11.199 -2.177 1.00 0.39 H new ATOM 0 HB3 PRO A 22 8.632 -11.866 -3.594 1.00 0.39 H new ATOM 0 HG2 PRO A 22 9.740 -10.073 -1.520 1.00 0.41 H new ATOM 0 HG3 PRO A 22 10.587 -11.125 -2.636 1.00 0.41 H new ATOM 0 HD2 PRO A 22 10.697 -8.468 -2.954 1.00 0.36 H new ATOM 0 HD3 PRO A 22 10.597 -9.511 -4.360 1.00 0.36 H new ATOM 313 N VAL A 23 5.482 -9.908 -4.370 1.00 0.31 N ATOM 314 CA VAL A 23 4.031 -9.867 -4.132 1.00 0.29 C ATOM 315 C VAL A 23 3.730 -10.706 -2.913 1.00 0.29 C ATOM 316 O VAL A 23 2.943 -10.352 -2.048 1.00 0.42 O ATOM 317 CB VAL A 23 3.280 -10.530 -5.342 1.00 0.36 C ATOM 318 CG1 VAL A 23 1.775 -10.624 -5.116 1.00 0.69 C ATOM 319 CG2 VAL A 23 3.555 -9.796 -6.624 1.00 0.41 C ATOM 0 H VAL A 23 5.723 -10.189 -5.321 1.00 0.31 H new ATOM 0 HA VAL A 23 3.713 -8.832 -4.004 1.00 0.29 H new ATOM 0 HB VAL A 23 3.670 -11.545 -5.420 1.00 0.36 H new ATOM 0 HG11 VAL A 23 1.305 -11.090 -5.982 1.00 0.69 H new ATOM 0 HG12 VAL A 23 1.577 -11.226 -4.229 1.00 0.69 H new ATOM 0 HG13 VAL A 23 1.365 -9.624 -4.975 1.00 0.69 H new ATOM 0 HG21 VAL A 23 3.021 -10.280 -7.442 1.00 0.41 H new ATOM 0 HG22 VAL A 23 3.219 -8.763 -6.531 1.00 0.41 H new ATOM 0 HG23 VAL A 23 4.625 -9.812 -6.830 1.00 0.41 H new ATOM 329 N GLU A 24 4.430 -11.787 -2.845 1.00 0.31 N ATOM 330 CA GLU A 24 4.194 -12.779 -1.856 1.00 0.36 C ATOM 331 C GLU A 24 4.805 -12.419 -0.500 1.00 0.35 C ATOM 332 O GLU A 24 4.434 -12.995 0.532 1.00 0.48 O ATOM 333 CB GLU A 24 4.689 -14.122 -2.335 1.00 0.55 C ATOM 334 CG GLU A 24 4.057 -14.572 -3.634 1.00 1.41 C ATOM 335 CD GLU A 24 4.747 -15.769 -4.195 1.00 1.82 C ATOM 336 OE1 GLU A 24 5.869 -15.616 -4.687 1.00 2.01 O ATOM 337 OE2 GLU A 24 4.201 -16.890 -4.118 1.00 2.34 O ATOM 0 H GLU A 24 5.193 -12.008 -3.485 1.00 0.31 H new ATOM 0 HA GLU A 24 3.116 -12.832 -1.702 1.00 0.36 H new ATOM 0 HB2 GLU A 24 5.770 -14.077 -2.463 1.00 0.55 H new ATOM 0 HB3 GLU A 24 4.490 -14.869 -1.566 1.00 0.55 H new ATOM 0 HG2 GLU A 24 3.005 -14.803 -3.466 1.00 1.41 H new ATOM 0 HG3 GLU A 24 4.093 -13.758 -4.358 1.00 1.41 H new ATOM 344 N ASP A 25 5.721 -11.475 -0.493 1.00 0.30 N ATOM 345 CA ASP A 25 6.366 -11.067 0.752 1.00 0.32 C ATOM 346 C ASP A 25 5.557 -9.945 1.360 1.00 0.29 C ATOM 347 O ASP A 25 5.675 -9.625 2.532 1.00 0.32 O ATOM 348 CB ASP A 25 7.808 -10.628 0.500 1.00 0.38 C ATOM 349 CG ASP A 25 8.612 -10.439 1.772 1.00 0.46 C ATOM 350 OD1 ASP A 25 8.581 -11.336 2.656 1.00 0.69 O ATOM 351 OD2 ASP A 25 9.368 -9.459 1.870 1.00 0.53 O ATOM 0 H ASP A 25 6.039 -10.975 -1.323 1.00 0.30 H new ATOM 0 HA ASP A 25 6.404 -11.910 1.443 1.00 0.32 H new ATOM 0 HB2 ASP A 25 8.302 -11.371 -0.126 1.00 0.38 H new ATOM 0 HB3 ASP A 25 7.803 -9.693 -0.060 1.00 0.38 H new ATOM 356 N VAL A 26 4.694 -9.395 0.548 1.00 0.27 N ATOM 357 CA VAL A 26 3.790 -8.347 0.928 1.00 0.27 C ATOM 358 C VAL A 26 2.556 -8.959 1.608 1.00 0.29 C ATOM 359 O VAL A 26 1.529 -9.259 0.989 1.00 0.37 O ATOM 360 CB VAL A 26 3.431 -7.450 -0.308 1.00 0.29 C ATOM 361 CG1 VAL A 26 2.273 -6.512 -0.025 1.00 0.40 C ATOM 362 CG2 VAL A 26 4.642 -6.620 -0.691 1.00 0.38 C ATOM 0 H VAL A 26 4.599 -9.675 -0.428 1.00 0.27 H new ATOM 0 HA VAL A 26 4.267 -7.686 1.652 1.00 0.27 H new ATOM 0 HB VAL A 26 3.135 -8.116 -1.118 1.00 0.29 H new ATOM 0 HG11 VAL A 26 2.064 -5.914 -0.912 1.00 0.40 H new ATOM 0 HG12 VAL A 26 1.389 -7.094 0.236 1.00 0.40 H new ATOM 0 HG13 VAL A 26 2.532 -5.854 0.804 1.00 0.40 H new ATOM 0 HG21 VAL A 26 4.398 -5.995 -1.550 1.00 0.38 H new ATOM 0 HG22 VAL A 26 4.930 -5.987 0.149 1.00 0.38 H new ATOM 0 HG23 VAL A 26 5.470 -7.281 -0.947 1.00 0.38 H new ATOM 372 N LYS A 27 2.766 -9.312 2.843 1.00 0.33 N ATOM 373 CA LYS A 27 1.760 -9.817 3.712 1.00 0.38 C ATOM 374 C LYS A 27 1.479 -8.781 4.765 1.00 0.43 C ATOM 375 O LYS A 27 2.254 -7.859 4.915 1.00 0.98 O ATOM 376 CB LYS A 27 2.171 -11.160 4.281 1.00 0.57 C ATOM 377 CG LYS A 27 3.662 -11.340 4.456 1.00 0.47 C ATOM 378 CD LYS A 27 3.979 -12.761 4.842 1.00 0.96 C ATOM 379 CE LYS A 27 5.463 -13.021 4.814 1.00 1.16 C ATOM 380 NZ LYS A 27 5.783 -14.440 5.099 1.00 1.67 N ATOM 0 H LYS A 27 3.684 -9.251 3.284 1.00 0.33 H new ATOM 0 HA LYS A 27 0.834 -10.002 3.168 1.00 0.38 H new ATOM 0 HB2 LYS A 27 1.686 -11.294 5.248 1.00 0.57 H new ATOM 0 HB3 LYS A 27 1.798 -11.947 3.626 1.00 0.57 H new ATOM 0 HG2 LYS A 27 4.176 -11.085 3.529 1.00 0.47 H new ATOM 0 HG3 LYS A 27 4.029 -10.658 5.223 1.00 0.47 H new ATOM 0 HD2 LYS A 27 3.592 -12.963 5.841 1.00 0.96 H new ATOM 0 HD3 LYS A 27 3.475 -13.446 4.160 1.00 0.96 H new ATOM 0 HE2 LYS A 27 5.860 -12.749 3.836 1.00 1.16 H new ATOM 0 HE3 LYS A 27 5.957 -12.384 5.547 1.00 1.16 H new ATOM 0 HZ1 LYS A 27 6.814 -14.576 5.070 1.00 1.67 H new ATOM 0 HZ2 LYS A 27 5.427 -14.693 6.043 1.00 1.67 H new ATOM 0 HZ3 LYS A 27 5.333 -15.048 4.385 1.00 1.67 H new ATOM 394 N LEU A 28 0.454 -8.973 5.547 1.00 0.37 N ATOM 395 CA LEU A 28 -0.130 -7.891 6.365 1.00 0.37 C ATOM 396 C LEU A 28 0.706 -7.480 7.590 1.00 0.41 C ATOM 397 O LEU A 28 0.350 -6.583 8.339 1.00 0.55 O ATOM 398 CB LEU A 28 -1.620 -8.202 6.646 1.00 0.51 C ATOM 399 CG LEU A 28 -2.536 -7.060 7.108 1.00 0.47 C ATOM 400 CD1 LEU A 28 -3.923 -7.277 6.549 1.00 1.08 C ATOM 401 CD2 LEU A 28 -2.631 -6.986 8.624 1.00 0.99 C ATOM 0 H LEU A 28 -0.015 -9.873 5.651 1.00 0.37 H new ATOM 0 HA LEU A 28 -0.097 -6.971 5.781 1.00 0.37 H new ATOM 0 HB2 LEU A 28 -2.048 -8.621 5.735 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -1.657 -8.984 7.405 1.00 0.51 H new ATOM 0 HG LEU A 28 -2.109 -6.125 6.745 1.00 0.47 H new ATOM 0 HD11 LEU A 28 -4.577 -6.468 6.875 1.00 1.08 H new ATOM 0 HD12 LEU A 28 -3.878 -7.291 5.460 1.00 1.08 H new ATOM 0 HD13 LEU A 28 -4.316 -8.228 6.909 1.00 1.08 H new ATOM 0 HD21 LEU A 28 -3.289 -6.164 8.908 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -3.033 -7.923 9.009 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -1.639 -6.818 9.043 1.00 0.99 H new ATOM 413 N ASP A 29 1.850 -8.051 7.724 1.00 0.41 N ATOM 414 CA ASP A 29 2.758 -7.678 8.789 1.00 0.51 C ATOM 415 C ASP A 29 3.819 -6.751 8.264 1.00 0.45 C ATOM 416 O ASP A 29 4.687 -6.280 9.000 1.00 0.63 O ATOM 417 CB ASP A 29 3.433 -8.889 9.371 1.00 0.66 C ATOM 418 CG ASP A 29 2.515 -9.762 10.154 1.00 1.43 C ATOM 419 OD1 ASP A 29 1.993 -9.322 11.186 1.00 1.81 O ATOM 420 OD2 ASP A 29 2.259 -10.900 9.723 1.00 2.11 O ATOM 0 H ASP A 29 2.197 -8.788 7.110 1.00 0.41 H new ATOM 0 HA ASP A 29 2.172 -7.182 9.563 1.00 0.51 H new ATOM 0 HB2 ASP A 29 3.875 -9.472 8.563 1.00 0.66 H new ATOM 0 HB3 ASP A 29 4.251 -8.565 10.015 1.00 0.66 H new ATOM 425 N LYS A 30 3.740 -6.470 7.002 1.00 0.31 N ATOM 426 CA LYS A 30 4.757 -5.724 6.351 1.00 0.30 C ATOM 427 C LYS A 30 4.534 -4.252 6.383 1.00 0.28 C ATOM 428 O LYS A 30 3.535 -3.729 5.879 1.00 0.35 O ATOM 429 CB LYS A 30 4.928 -6.185 4.925 1.00 0.33 C ATOM 430 CG LYS A 30 5.461 -7.590 4.799 1.00 0.37 C ATOM 431 CD LYS A 30 6.869 -7.697 5.343 1.00 0.38 C ATOM 432 CE LYS A 30 7.419 -9.098 5.178 1.00 0.48 C ATOM 433 NZ LYS A 30 8.831 -9.191 5.581 1.00 1.02 N ATOM 0 H LYS A 30 2.968 -6.753 6.399 1.00 0.31 H new ATOM 0 HA LYS A 30 5.670 -5.915 6.915 1.00 0.30 H new ATOM 0 HB2 LYS A 30 3.966 -6.124 4.416 1.00 0.33 H new ATOM 0 HB3 LYS A 30 5.605 -5.502 4.411 1.00 0.33 H new ATOM 0 HG2 LYS A 30 4.808 -8.278 5.336 1.00 0.37 H new ATOM 0 HG3 LYS A 30 5.450 -7.893 3.752 1.00 0.37 H new ATOM 0 HD2 LYS A 30 7.515 -6.987 4.826 1.00 0.38 H new ATOM 0 HD3 LYS A 30 6.875 -7.424 6.398 1.00 0.38 H new ATOM 0 HE2 LYS A 30 6.826 -9.792 5.774 1.00 0.48 H new ATOM 0 HE3 LYS A 30 7.319 -9.406 4.137 1.00 0.48 H new ATOM 0 HZ1 LYS A 30 9.099 -10.191 5.680 1.00 1.02 H new ATOM 0 HZ2 LYS A 30 9.429 -8.742 4.858 1.00 1.02 H new ATOM 0 HZ3 LYS A 30 8.965 -8.706 6.491 1.00 1.02 H new ATOM 447 N SER A 31 5.434 -3.589 6.999 1.00 0.26 N ATOM 448 CA SER A 31 5.487 -2.192 6.906 1.00 0.28 C ATOM 449 C SER A 31 6.341 -1.911 5.687 1.00 0.43 C ATOM 450 O SER A 31 7.500 -2.316 5.656 1.00 1.05 O ATOM 451 CB SER A 31 6.116 -1.593 8.164 1.00 0.28 C ATOM 452 OG SER A 31 6.081 -0.170 8.140 1.00 1.16 O ATOM 0 H SER A 31 6.157 -4.007 7.585 1.00 0.26 H new ATOM 0 HA SER A 31 4.496 -1.748 6.817 1.00 0.28 H new ATOM 0 HB2 SER A 31 5.586 -1.956 9.045 1.00 0.28 H new ATOM 0 HB3 SER A 31 7.149 -1.931 8.252 1.00 0.28 H new ATOM 0 HG SER A 31 5.476 0.130 7.430 1.00 1.16 H new ATOM 458 N PHE A 32 5.719 -1.355 4.665 1.00 0.26 N ATOM 459 CA PHE A 32 6.345 -0.955 3.398 1.00 0.25 C ATOM 460 C PHE A 32 7.814 -0.548 3.493 1.00 0.26 C ATOM 461 O PHE A 32 8.720 -1.387 3.389 1.00 0.32 O ATOM 462 CB PHE A 32 5.544 0.166 2.770 1.00 0.32 C ATOM 463 CG PHE A 32 4.264 -0.286 2.179 1.00 0.26 C ATOM 464 CD1 PHE A 32 4.234 -1.008 0.997 1.00 0.33 C ATOM 465 CD2 PHE A 32 3.082 0.028 2.800 1.00 0.26 C ATOM 466 CE1 PHE A 32 3.032 -1.417 0.454 1.00 0.36 C ATOM 467 CE2 PHE A 32 1.879 -0.374 2.262 1.00 0.28 C ATOM 468 CZ PHE A 32 1.889 -1.167 1.062 1.00 0.32 C ATOM 0 H PHE A 32 4.719 -1.157 4.686 1.00 0.26 H new ATOM 0 HA PHE A 32 6.337 -1.850 2.776 1.00 0.25 H new ATOM 0 HB2 PHE A 32 5.339 0.924 3.526 1.00 0.32 H new ATOM 0 HB3 PHE A 32 6.145 0.643 1.996 1.00 0.32 H new ATOM 0 HD1 PHE A 32 5.159 -1.253 0.496 1.00 0.33 H new ATOM 0 HD2 PHE A 32 3.094 0.595 3.719 1.00 0.26 H new ATOM 0 HE1 PHE A 32 3.028 -1.951 -0.485 1.00 0.36 H new ATOM 0 HE2 PHE A 32 0.946 -0.099 2.732 1.00 0.28 H new ATOM 0 HZ PHE A 32 0.965 -1.556 0.661 1.00 0.32 H new ATOM 478 N THR A 33 8.064 0.695 3.673 1.00 0.27 N ATOM 479 CA THR A 33 9.401 1.176 3.808 1.00 0.31 C ATOM 480 C THR A 33 10.003 1.009 5.231 1.00 0.33 C ATOM 481 O THR A 33 10.679 1.896 5.742 1.00 0.47 O ATOM 482 CB THR A 33 9.434 2.608 3.352 1.00 0.37 C ATOM 483 OG1 THR A 33 8.078 2.987 2.980 1.00 0.47 O ATOM 484 CG2 THR A 33 10.330 2.701 2.147 1.00 0.39 C ATOM 0 H THR A 33 7.347 1.418 3.732 1.00 0.27 H new ATOM 0 HA THR A 33 10.042 0.558 3.179 1.00 0.31 H new ATOM 0 HB THR A 33 9.807 3.266 4.137 1.00 0.37 H new ATOM 0 HG1 THR A 33 8.070 3.920 2.679 1.00 0.47 H new ATOM 0 HG21 THR A 33 10.367 3.734 1.800 1.00 0.39 H new ATOM 0 HG22 THR A 33 11.334 2.371 2.414 1.00 0.39 H new ATOM 0 HG23 THR A 33 9.939 2.066 1.353 1.00 0.39 H new ATOM 492 N ASP A 34 9.823 -0.172 5.806 1.00 0.34 N ATOM 493 CA ASP A 34 10.383 -0.503 7.119 1.00 0.39 C ATOM 494 C ASP A 34 10.740 -1.981 7.204 1.00 0.42 C ATOM 495 O ASP A 34 11.895 -2.336 7.431 1.00 0.57 O ATOM 496 CB ASP A 34 9.422 -0.118 8.255 1.00 0.43 C ATOM 497 CG ASP A 34 9.862 -0.638 9.627 1.00 0.59 C ATOM 498 OD1 ASP A 34 9.472 -1.775 10.008 1.00 0.73 O ATOM 499 OD2 ASP A 34 10.603 0.071 10.339 1.00 0.72 O ATOM 0 H ASP A 34 9.287 -0.929 5.381 1.00 0.34 H new ATOM 0 HA ASP A 34 11.296 0.081 7.238 1.00 0.39 H new ATOM 0 HB2 ASP A 34 9.337 0.968 8.297 1.00 0.43 H new ATOM 0 HB3 ASP A 34 8.429 -0.507 8.029 1.00 0.43 H new ATOM 504 N ASP A 35 9.755 -2.836 6.984 1.00 0.36 N ATOM 505 CA ASP A 35 9.955 -4.283 7.081 1.00 0.43 C ATOM 506 C ASP A 35 10.336 -4.828 5.720 1.00 0.44 C ATOM 507 O ASP A 35 11.259 -5.622 5.597 1.00 0.58 O ATOM 508 CB ASP A 35 8.693 -4.992 7.590 1.00 0.48 C ATOM 509 CG ASP A 35 9.004 -6.363 8.174 1.00 0.95 C ATOM 510 OD1 ASP A 35 9.148 -7.331 7.389 1.00 1.34 O ATOM 511 OD2 ASP A 35 9.103 -6.505 9.393 1.00 1.46 O ATOM 0 H ASP A 35 8.805 -2.558 6.736 1.00 0.36 H new ATOM 0 HA ASP A 35 10.755 -4.471 7.797 1.00 0.43 H new ATOM 0 HB2 ASP A 35 8.212 -4.375 8.349 1.00 0.48 H new ATOM 0 HB3 ASP A 35 7.983 -5.100 6.770 1.00 0.48 H new ATOM 516 N LEU A 36 9.611 -4.380 4.685 1.00 0.36 N ATOM 517 CA LEU A 36 9.955 -4.736 3.307 1.00 0.39 C ATOM 518 C LEU A 36 11.235 -4.009 2.973 1.00 0.46 C ATOM 519 O LEU A 36 12.180 -4.593 2.453 1.00 0.58 O ATOM 520 CB LEU A 36 8.852 -4.303 2.326 1.00 0.35 C ATOM 521 CG LEU A 36 7.480 -4.949 2.487 1.00 0.33 C ATOM 522 CD1 LEU A 36 6.473 -4.262 1.581 1.00 0.35 C ATOM 523 CD2 LEU A 36 7.548 -6.432 2.152 1.00 0.34 C ATOM 0 H LEU A 36 8.793 -3.778 4.777 1.00 0.36 H new ATOM 0 HA LEU A 36 10.067 -5.817 3.219 1.00 0.39 H new ATOM 0 HB2 LEU A 36 8.729 -3.223 2.412 1.00 0.35 H new ATOM 0 HB3 LEU A 36 9.203 -4.504 1.314 1.00 0.35 H new ATOM 0 HG LEU A 36 7.164 -4.838 3.524 1.00 0.33 H new ATOM 0 HD11 LEU A 36 5.496 -4.730 1.702 1.00 0.35 H new ATOM 0 HD12 LEU A 36 6.406 -3.207 1.846 1.00 0.35 H new ATOM 0 HD13 LEU A 36 6.794 -4.356 0.543 1.00 0.35 H new ATOM 0 HD21 LEU A 36 6.561 -6.878 2.272 1.00 0.34 H new ATOM 0 HD22 LEU A 36 7.880 -6.557 1.121 1.00 0.34 H new ATOM 0 HD23 LEU A 36 8.252 -6.925 2.822 1.00 0.34 H new ATOM 535 N ASP A 37 11.210 -2.702 3.271 1.00 0.41 N ATOM 536 CA ASP A 37 12.361 -1.808 3.199 1.00 0.52 C ATOM 537 C ASP A 37 12.783 -1.578 1.773 1.00 0.63 C ATOM 538 O ASP A 37 13.660 -2.253 1.238 1.00 0.85 O ATOM 539 CB ASP A 37 13.534 -2.313 4.055 1.00 0.75 C ATOM 540 CG ASP A 37 14.711 -1.357 4.106 1.00 0.91 C ATOM 541 OD1 ASP A 37 15.558 -1.365 3.189 1.00 1.14 O ATOM 542 OD2 ASP A 37 14.825 -0.594 5.084 1.00 1.02 O ATOM 0 H ASP A 37 10.360 -2.229 3.577 1.00 0.41 H new ATOM 0 HA ASP A 37 12.051 -0.849 3.614 1.00 0.52 H new ATOM 0 HB2 ASP A 37 13.180 -2.493 5.070 1.00 0.75 H new ATOM 0 HB3 ASP A 37 13.873 -3.271 3.661 1.00 0.75 H new ATOM 547 N VAL A 38 12.098 -0.703 1.118 1.00 0.56 N ATOM 548 CA VAL A 38 12.444 -0.407 -0.221 1.00 0.80 C ATOM 549 C VAL A 38 12.873 1.059 -0.421 1.00 0.70 C ATOM 550 O VAL A 38 13.972 1.430 -0.024 1.00 0.96 O ATOM 551 CB VAL A 38 11.364 -0.932 -1.214 1.00 1.06 C ATOM 552 CG1 VAL A 38 9.939 -0.462 -0.873 1.00 0.89 C ATOM 553 CG2 VAL A 38 11.751 -0.650 -2.660 1.00 1.79 C ATOM 0 H VAL A 38 11.301 -0.186 1.489 1.00 0.56 H new ATOM 0 HA VAL A 38 13.348 -0.963 -0.467 1.00 0.80 H new ATOM 0 HB VAL A 38 11.336 -2.015 -1.096 1.00 1.06 H new ATOM 0 HG11 VAL A 38 9.238 -0.864 -1.605 1.00 0.89 H new ATOM 0 HG12 VAL A 38 9.668 -0.815 0.122 1.00 0.89 H new ATOM 0 HG13 VAL A 38 9.900 0.627 -0.894 1.00 0.89 H new ATOM 0 HG21 VAL A 38 10.975 -1.030 -3.325 1.00 1.79 H new ATOM 0 HG22 VAL A 38 11.859 0.425 -2.805 1.00 1.79 H new ATOM 0 HG23 VAL A 38 12.696 -1.143 -2.886 1.00 1.79 H new ATOM 563 N ASP A 39 12.011 1.862 -0.953 1.00 0.50 N ATOM 564 CA ASP A 39 12.309 3.230 -1.287 1.00 0.50 C ATOM 565 C ASP A 39 11.090 4.030 -0.951 1.00 0.53 C ATOM 566 O ASP A 39 10.012 3.463 -0.787 1.00 0.78 O ATOM 567 CB ASP A 39 12.561 3.353 -2.770 1.00 0.56 C ATOM 568 CG ASP A 39 13.181 4.650 -3.196 1.00 0.66 C ATOM 569 OD1 ASP A 39 14.420 4.747 -3.134 1.00 0.79 O ATOM 570 OD2 ASP A 39 12.448 5.577 -3.587 1.00 0.69 O ATOM 0 H ASP A 39 11.055 1.585 -1.176 1.00 0.50 H new ATOM 0 HA ASP A 39 13.190 3.574 -0.745 1.00 0.50 H new ATOM 0 HB2 ASP A 39 13.211 2.536 -3.083 1.00 0.56 H new ATOM 0 HB3 ASP A 39 11.615 3.228 -3.297 1.00 0.56 H new ATOM 575 N SER A 40 11.225 5.292 -0.981 1.00 0.59 N ATOM 576 CA SER A 40 10.221 6.203 -0.495 1.00 0.68 C ATOM 577 C SER A 40 9.594 6.963 -1.642 1.00 0.64 C ATOM 578 O SER A 40 8.383 7.121 -1.708 1.00 0.71 O ATOM 579 CB SER A 40 10.858 7.128 0.492 1.00 0.90 C ATOM 580 OG SER A 40 12.030 7.739 -0.115 1.00 1.23 O ATOM 0 H SER A 40 12.054 5.756 -1.351 1.00 0.59 H new ATOM 0 HA SER A 40 9.421 5.651 -0.003 1.00 0.68 H new ATOM 0 HB2 SER A 40 10.149 7.897 0.798 1.00 0.90 H new ATOM 0 HB3 SER A 40 11.142 6.581 1.391 1.00 0.90 H new ATOM 585 N LEU A 41 10.421 7.394 -2.569 1.00 0.60 N ATOM 586 CA LEU A 41 9.934 8.023 -3.775 1.00 0.64 C ATOM 587 C LEU A 41 9.184 6.976 -4.581 1.00 0.54 C ATOM 588 O LEU A 41 8.205 7.267 -5.267 1.00 0.60 O ATOM 589 CB LEU A 41 11.087 8.621 -4.589 1.00 0.75 C ATOM 590 CG LEU A 41 11.887 9.732 -3.898 1.00 0.89 C ATOM 591 CD1 LEU A 41 12.996 10.235 -4.808 1.00 1.02 C ATOM 592 CD2 LEU A 41 10.972 10.878 -3.494 1.00 1.02 C ATOM 0 H LEU A 41 11.437 7.320 -2.510 1.00 0.60 H new ATOM 0 HA LEU A 41 9.266 8.846 -3.521 1.00 0.64 H new ATOM 0 HB2 LEU A 41 11.773 7.817 -4.856 1.00 0.75 H new ATOM 0 HB3 LEU A 41 10.682 9.017 -5.520 1.00 0.75 H new ATOM 0 HG LEU A 41 12.340 9.318 -2.997 1.00 0.89 H new ATOM 0 HD11 LEU A 41 13.553 11.023 -4.301 1.00 1.02 H new ATOM 0 HD12 LEU A 41 13.669 9.413 -5.050 1.00 1.02 H new ATOM 0 HD13 LEU A 41 12.562 10.631 -5.726 1.00 1.02 H new ATOM 0 HD21 LEU A 41 11.558 11.656 -3.005 1.00 1.02 H new ATOM 0 HD22 LEU A 41 10.491 11.289 -4.381 1.00 1.02 H new ATOM 0 HD23 LEU A 41 10.211 10.511 -2.806 1.00 1.02 H new ATOM 604 N SER A 42 9.625 5.741 -4.443 1.00 0.43 N ATOM 605 CA SER A 42 8.958 4.622 -5.064 1.00 0.38 C ATOM 606 C SER A 42 7.688 4.291 -4.279 1.00 0.30 C ATOM 607 O SER A 42 6.687 3.863 -4.842 1.00 0.33 O ATOM 608 CB SER A 42 9.891 3.427 -5.084 1.00 0.39 C ATOM 609 OG SER A 42 11.111 3.773 -5.704 1.00 1.02 O ATOM 0 H SER A 42 10.451 5.490 -3.900 1.00 0.43 H new ATOM 0 HA SER A 42 8.686 4.874 -6.089 1.00 0.38 H new ATOM 0 HB2 SER A 42 10.076 3.084 -4.066 1.00 0.39 H new ATOM 0 HB3 SER A 42 9.424 2.600 -5.619 1.00 0.39 H new ATOM 0 HG SER A 42 11.707 2.995 -5.710 1.00 1.02 H new ATOM 615 N MET A 43 7.729 4.554 -2.981 1.00 0.26 N ATOM 616 CA MET A 43 6.613 4.296 -2.094 1.00 0.26 C ATOM 617 C MET A 43 5.433 5.171 -2.472 1.00 0.25 C ATOM 618 O MET A 43 4.292 4.734 -2.451 1.00 0.26 O ATOM 619 CB MET A 43 7.014 4.578 -0.659 1.00 0.35 C ATOM 620 CG MET A 43 5.994 4.118 0.336 1.00 0.48 C ATOM 621 SD MET A 43 5.552 2.394 0.081 1.00 0.55 S ATOM 622 CE MET A 43 7.175 1.658 0.118 1.00 0.52 C ATOM 0 H MET A 43 8.543 4.954 -2.515 1.00 0.26 H new ATOM 0 HA MET A 43 6.327 3.248 -2.188 1.00 0.26 H new ATOM 0 HB2 MET A 43 7.964 4.087 -0.450 1.00 0.35 H new ATOM 0 HB3 MET A 43 7.175 5.649 -0.537 1.00 0.35 H new ATOM 0 HG2 MET A 43 6.384 4.249 1.345 1.00 0.48 H new ATOM 0 HG3 MET A 43 5.102 4.739 0.257 1.00 0.48 H new ATOM 0 HE1 MET A 43 7.096 0.618 0.435 1.00 0.52 H new ATOM 0 HE2 MET A 43 7.617 1.701 -0.877 1.00 0.52 H new ATOM 0 HE3 MET A 43 7.806 2.204 0.819 1.00 0.52 H new ATOM 632 N VAL A 44 5.728 6.403 -2.874 1.00 0.29 N ATOM 633 CA VAL A 44 4.711 7.352 -3.283 1.00 0.33 C ATOM 634 C VAL A 44 3.998 6.857 -4.545 1.00 0.26 C ATOM 635 O VAL A 44 2.793 7.035 -4.688 1.00 0.28 O ATOM 636 CB VAL A 44 5.295 8.773 -3.535 1.00 0.47 C ATOM 637 CG1 VAL A 44 4.191 9.774 -3.867 1.00 0.55 C ATOM 638 CG2 VAL A 44 6.091 9.248 -2.338 1.00 0.56 C ATOM 0 H VAL A 44 6.680 6.767 -2.924 1.00 0.29 H new ATOM 0 HA VAL A 44 3.998 7.428 -2.462 1.00 0.33 H new ATOM 0 HB VAL A 44 5.963 8.707 -4.393 1.00 0.47 H new ATOM 0 HG11 VAL A 44 4.630 10.757 -4.038 1.00 0.55 H new ATOM 0 HG12 VAL A 44 3.665 9.451 -4.765 1.00 0.55 H new ATOM 0 HG13 VAL A 44 3.489 9.830 -3.035 1.00 0.55 H new ATOM 0 HG21 VAL A 44 6.489 10.243 -2.537 1.00 0.56 H new ATOM 0 HG22 VAL A 44 5.443 9.285 -1.462 1.00 0.56 H new ATOM 0 HG23 VAL A 44 6.914 8.558 -2.152 1.00 0.56 H new ATOM 648 N GLU A 45 4.736 6.189 -5.431 1.00 0.24 N ATOM 649 CA GLU A 45 4.145 5.667 -6.639 1.00 0.22 C ATOM 650 C GLU A 45 3.212 4.529 -6.283 1.00 0.19 C ATOM 651 O GLU A 45 2.164 4.368 -6.890 1.00 0.21 O ATOM 652 CB GLU A 45 5.214 5.201 -7.617 1.00 0.29 C ATOM 653 CG GLU A 45 6.197 6.280 -8.015 1.00 0.47 C ATOM 654 CD GLU A 45 5.528 7.479 -8.645 1.00 1.18 C ATOM 655 OE1 GLU A 45 5.162 7.418 -9.832 1.00 1.25 O ATOM 656 OE2 GLU A 45 5.370 8.515 -7.970 1.00 2.08 O ATOM 0 H GLU A 45 5.734 6.003 -5.327 1.00 0.24 H new ATOM 0 HA GLU A 45 3.580 6.460 -7.129 1.00 0.22 H new ATOM 0 HB2 GLU A 45 5.762 4.371 -7.172 1.00 0.29 H new ATOM 0 HB3 GLU A 45 4.728 4.817 -8.514 1.00 0.29 H new ATOM 0 HG2 GLU A 45 6.753 6.601 -7.134 1.00 0.47 H new ATOM 0 HG3 GLU A 45 6.922 5.864 -8.715 1.00 0.47 H new ATOM 663 N VAL A 46 3.599 3.759 -5.264 1.00 0.20 N ATOM 664 CA VAL A 46 2.766 2.682 -4.736 1.00 0.22 C ATOM 665 C VAL A 46 1.456 3.280 -4.232 1.00 0.25 C ATOM 666 O VAL A 46 0.391 2.769 -4.535 1.00 0.31 O ATOM 667 CB VAL A 46 3.480 1.908 -3.583 1.00 0.27 C ATOM 668 CG1 VAL A 46 2.589 0.806 -3.021 1.00 0.52 C ATOM 669 CG2 VAL A 46 4.795 1.313 -4.070 1.00 0.49 C ATOM 0 H VAL A 46 4.494 3.865 -4.785 1.00 0.20 H new ATOM 0 HA VAL A 46 2.575 1.966 -5.535 1.00 0.22 H new ATOM 0 HB VAL A 46 3.686 2.622 -2.786 1.00 0.27 H new ATOM 0 HG11 VAL A 46 3.115 0.286 -2.220 1.00 0.52 H new ATOM 0 HG12 VAL A 46 1.672 1.245 -2.628 1.00 0.52 H new ATOM 0 HG13 VAL A 46 2.342 0.098 -3.813 1.00 0.52 H new ATOM 0 HG21 VAL A 46 5.277 0.778 -3.252 1.00 0.49 H new ATOM 0 HG22 VAL A 46 4.600 0.622 -4.891 1.00 0.49 H new ATOM 0 HG23 VAL A 46 5.450 2.112 -4.416 1.00 0.49 H new ATOM 679 N VAL A 47 1.569 4.373 -3.471 1.00 0.25 N ATOM 680 CA VAL A 47 0.411 5.141 -2.985 1.00 0.28 C ATOM 681 C VAL A 47 -0.498 5.494 -4.166 1.00 0.27 C ATOM 682 O VAL A 47 -1.631 5.021 -4.239 1.00 0.30 O ATOM 683 CB VAL A 47 0.892 6.466 -2.326 1.00 0.31 C ATOM 684 CG1 VAL A 47 -0.282 7.316 -1.869 1.00 0.38 C ATOM 685 CG2 VAL A 47 1.828 6.187 -1.167 1.00 0.32 C ATOM 0 H VAL A 47 2.467 4.754 -3.172 1.00 0.25 H new ATOM 0 HA VAL A 47 -0.130 4.538 -2.256 1.00 0.28 H new ATOM 0 HB VAL A 47 1.439 7.028 -3.083 1.00 0.31 H new ATOM 0 HG11 VAL A 47 0.089 8.234 -1.413 1.00 0.38 H new ATOM 0 HG12 VAL A 47 -0.907 7.564 -2.727 1.00 0.38 H new ATOM 0 HG13 VAL A 47 -0.871 6.761 -1.139 1.00 0.38 H new ATOM 0 HG21 VAL A 47 2.150 7.130 -0.724 1.00 0.32 H new ATOM 0 HG22 VAL A 47 1.309 5.591 -0.416 1.00 0.32 H new ATOM 0 HG23 VAL A 47 2.699 5.639 -1.527 1.00 0.32 H new ATOM 695 N VAL A 48 0.033 6.298 -5.088 1.00 0.25 N ATOM 696 CA VAL A 48 -0.685 6.735 -6.311 1.00 0.28 C ATOM 697 C VAL A 48 -1.337 5.539 -7.064 1.00 0.28 C ATOM 698 O VAL A 48 -2.514 5.602 -7.481 1.00 0.31 O ATOM 699 CB VAL A 48 0.285 7.504 -7.265 1.00 0.35 C ATOM 700 CG1 VAL A 48 -0.411 7.915 -8.559 1.00 0.56 C ATOM 701 CG2 VAL A 48 0.846 8.735 -6.569 1.00 0.58 C ATOM 0 H VAL A 48 0.979 6.673 -5.017 1.00 0.25 H new ATOM 0 HA VAL A 48 -1.487 7.403 -5.995 1.00 0.28 H new ATOM 0 HB VAL A 48 1.101 6.828 -7.518 1.00 0.35 H new ATOM 0 HG11 VAL A 48 0.294 8.447 -9.198 1.00 0.56 H new ATOM 0 HG12 VAL A 48 -0.770 7.026 -9.077 1.00 0.56 H new ATOM 0 HG13 VAL A 48 -1.254 8.566 -8.328 1.00 0.56 H new ATOM 0 HG21 VAL A 48 1.520 9.260 -7.246 1.00 0.58 H new ATOM 0 HG22 VAL A 48 0.028 9.397 -6.285 1.00 0.58 H new ATOM 0 HG23 VAL A 48 1.393 8.431 -5.676 1.00 0.58 H new ATOM 711 N ALA A 49 -0.590 4.463 -7.234 1.00 0.29 N ATOM 712 CA ALA A 49 -1.095 3.290 -7.924 1.00 0.34 C ATOM 713 C ALA A 49 -2.165 2.556 -7.102 1.00 0.36 C ATOM 714 O ALA A 49 -3.096 2.002 -7.661 1.00 0.42 O ATOM 715 CB ALA A 49 0.034 2.358 -8.320 1.00 0.38 C ATOM 0 H ALA A 49 0.371 4.377 -6.903 1.00 0.29 H new ATOM 0 HA ALA A 49 -1.578 3.637 -8.838 1.00 0.34 H new ATOM 0 HB1 ALA A 49 -0.375 1.489 -8.835 1.00 0.38 H new ATOM 0 HB2 ALA A 49 0.722 2.882 -8.983 1.00 0.38 H new ATOM 0 HB3 ALA A 49 0.568 2.033 -7.427 1.00 0.38 H new ATOM 721 N ALA A 50 -2.039 2.570 -5.777 1.00 0.34 N ATOM 722 CA ALA A 50 -3.037 1.960 -4.890 1.00 0.37 C ATOM 723 C ALA A 50 -4.333 2.717 -5.013 1.00 0.36 C ATOM 724 O ALA A 50 -5.424 2.125 -5.031 1.00 0.38 O ATOM 725 CB ALA A 50 -2.560 1.961 -3.444 1.00 0.38 C ATOM 0 H ALA A 50 -1.253 2.998 -5.288 1.00 0.34 H new ATOM 0 HA ALA A 50 -3.187 0.922 -5.188 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.319 1.503 -2.810 1.00 0.38 H new ATOM 0 HB2 ALA A 50 -1.632 1.394 -3.366 1.00 0.38 H new ATOM 0 HB3 ALA A 50 -2.386 2.987 -3.119 1.00 0.38 H new ATOM 731 N GLU A 51 -4.209 4.028 -5.136 1.00 0.36 N ATOM 732 CA GLU A 51 -5.338 4.898 -5.359 1.00 0.39 C ATOM 733 C GLU A 51 -6.071 4.491 -6.631 1.00 0.42 C ATOM 734 O GLU A 51 -7.282 4.428 -6.653 1.00 0.53 O ATOM 735 CB GLU A 51 -4.887 6.343 -5.459 1.00 0.37 C ATOM 736 CG GLU A 51 -4.116 6.833 -4.255 1.00 0.47 C ATOM 737 CD GLU A 51 -3.844 8.304 -4.315 1.00 0.94 C ATOM 738 OE1 GLU A 51 -4.753 9.064 -3.972 1.00 1.11 O ATOM 739 OE2 GLU A 51 -2.748 8.724 -4.711 1.00 1.36 O ATOM 0 H GLU A 51 -3.315 4.516 -5.083 1.00 0.36 H new ATOM 0 HA GLU A 51 -6.018 4.805 -4.512 1.00 0.39 H new ATOM 0 HB2 GLU A 51 -4.265 6.458 -6.347 1.00 0.37 H new ATOM 0 HB3 GLU A 51 -5.763 6.977 -5.599 1.00 0.37 H new ATOM 0 HG2 GLU A 51 -4.678 6.606 -3.349 1.00 0.47 H new ATOM 0 HG3 GLU A 51 -3.171 6.293 -4.187 1.00 0.47 H new ATOM 746 N GLU A 52 -5.306 4.175 -7.649 1.00 0.40 N ATOM 747 CA GLU A 52 -5.817 3.716 -8.940 1.00 0.48 C ATOM 748 C GLU A 52 -6.428 2.307 -8.835 1.00 0.43 C ATOM 749 O GLU A 52 -7.509 2.046 -9.346 1.00 0.55 O ATOM 750 CB GLU A 52 -4.651 3.724 -9.942 1.00 0.61 C ATOM 751 CG GLU A 52 -4.908 3.043 -11.287 1.00 0.77 C ATOM 752 CD GLU A 52 -6.061 3.624 -12.055 1.00 1.23 C ATOM 753 OE1 GLU A 52 -6.019 4.826 -12.413 1.00 1.49 O ATOM 754 OE2 GLU A 52 -7.051 2.914 -12.268 1.00 2.09 O ATOM 0 H GLU A 52 -4.288 4.227 -7.613 1.00 0.40 H new ATOM 0 HA GLU A 52 -6.612 4.383 -9.275 1.00 0.48 H new ATOM 0 HB2 GLU A 52 -4.370 4.760 -10.131 1.00 0.61 H new ATOM 0 HB3 GLU A 52 -3.793 3.242 -9.473 1.00 0.61 H new ATOM 0 HG2 GLU A 52 -4.007 3.113 -11.896 1.00 0.77 H new ATOM 0 HG3 GLU A 52 -5.096 1.983 -11.116 1.00 0.77 H new ATOM 761 N ARG A 53 -5.750 1.449 -8.111 1.00 0.34 N ATOM 762 CA ARG A 53 -6.065 0.033 -8.001 1.00 0.34 C ATOM 763 C ARG A 53 -7.390 -0.164 -7.299 1.00 0.31 C ATOM 764 O ARG A 53 -8.174 -1.035 -7.653 1.00 0.44 O ATOM 765 CB ARG A 53 -4.918 -0.628 -7.206 1.00 0.40 C ATOM 766 CG ARG A 53 -4.998 -2.127 -6.885 1.00 0.53 C ATOM 767 CD ARG A 53 -4.934 -3.039 -8.106 1.00 0.70 C ATOM 768 NE ARG A 53 -6.249 -3.225 -8.744 1.00 1.27 N ATOM 769 CZ ARG A 53 -6.848 -4.424 -8.883 1.00 1.88 C ATOM 770 NH1 ARG A 53 -6.174 -5.544 -8.610 1.00 2.23 N ATOM 771 NH2 ARG A 53 -8.078 -4.499 -9.359 1.00 2.75 N ATOM 0 H ARG A 53 -4.935 1.720 -7.561 1.00 0.34 H new ATOM 0 HA ARG A 53 -6.156 -0.420 -8.988 1.00 0.34 H new ATOM 0 HB2 ARG A 53 -3.995 -0.460 -7.760 1.00 0.40 H new ATOM 0 HB3 ARG A 53 -4.824 -0.094 -6.260 1.00 0.40 H new ATOM 0 HG2 ARG A 53 -4.181 -2.385 -6.211 1.00 0.53 H new ATOM 0 HG3 ARG A 53 -5.927 -2.322 -6.350 1.00 0.53 H new ATOM 0 HD2 ARG A 53 -4.238 -2.619 -8.832 1.00 0.70 H new ATOM 0 HD3 ARG A 53 -4.538 -4.010 -7.809 1.00 0.70 H new ATOM 0 HE ARG A 53 -6.733 -2.401 -9.100 1.00 1.27 H new ATOM 0 HH11 ARG A 53 -5.205 -5.492 -8.296 1.00 2.23 H new ATOM 0 HH12 ARG A 53 -6.628 -6.451 -8.715 1.00 2.23 H new ATOM 0 HH21 ARG A 53 -8.576 -3.648 -9.622 1.00 2.75 H new ATOM 0 HH22 ARG A 53 -8.530 -5.407 -9.464 1.00 2.75 H new ATOM 785 N PHE A 54 -7.643 0.668 -6.336 1.00 0.25 N ATOM 786 CA PHE A 54 -8.816 0.512 -5.519 1.00 0.31 C ATOM 787 C PHE A 54 -9.842 1.628 -5.718 1.00 0.32 C ATOM 788 O PHE A 54 -10.935 1.563 -5.155 1.00 0.36 O ATOM 789 CB PHE A 54 -8.390 0.467 -4.069 1.00 0.38 C ATOM 790 CG PHE A 54 -7.411 -0.624 -3.741 1.00 0.38 C ATOM 791 CD1 PHE A 54 -7.729 -1.948 -3.967 1.00 0.69 C ATOM 792 CD2 PHE A 54 -6.172 -0.321 -3.188 1.00 0.62 C ATOM 793 CE1 PHE A 54 -6.842 -2.939 -3.654 1.00 0.73 C ATOM 794 CE2 PHE A 54 -5.283 -1.321 -2.868 1.00 0.63 C ATOM 795 CZ PHE A 54 -5.623 -2.622 -3.103 1.00 0.46 C ATOM 0 H PHE A 54 -7.054 1.465 -6.093 1.00 0.25 H new ATOM 0 HA PHE A 54 -9.305 -0.415 -5.818 1.00 0.31 H new ATOM 0 HB2 PHE A 54 -7.947 1.427 -3.804 1.00 0.38 H new ATOM 0 HB3 PHE A 54 -9.276 0.342 -3.447 1.00 0.38 H new ATOM 0 HD1 PHE A 54 -8.687 -2.203 -4.395 1.00 0.69 H new ATOM 0 HD2 PHE A 54 -5.905 0.710 -3.008 1.00 0.62 H new ATOM 0 HE1 PHE A 54 -7.099 -3.972 -3.839 1.00 0.73 H new ATOM 0 HE2 PHE A 54 -4.324 -1.079 -2.434 1.00 0.63 H new ATOM 0 HZ PHE A 54 -4.928 -3.410 -2.854 1.00 0.46 H new ATOM 805 N ASP A 55 -9.453 2.677 -6.471 1.00 0.38 N ATOM 806 CA ASP A 55 -10.303 3.889 -6.738 1.00 0.45 C ATOM 807 C ASP A 55 -10.546 4.694 -5.466 1.00 0.50 C ATOM 808 O ASP A 55 -11.291 5.671 -5.455 1.00 0.89 O ATOM 809 CB ASP A 55 -11.650 3.539 -7.394 1.00 0.51 C ATOM 810 CG ASP A 55 -11.536 3.077 -8.814 1.00 1.10 C ATOM 811 OD1 ASP A 55 -11.378 1.852 -9.035 1.00 2.02 O ATOM 812 OD2 ASP A 55 -11.539 3.922 -9.741 1.00 1.24 O ATOM 0 H ASP A 55 -8.538 2.722 -6.920 1.00 0.38 H new ATOM 0 HA ASP A 55 -9.737 4.498 -7.443 1.00 0.45 H new ATOM 0 HB2 ASP A 55 -12.136 2.759 -6.807 1.00 0.51 H new ATOM 0 HB3 ASP A 55 -12.298 4.415 -7.359 1.00 0.51 H new ATOM 817 N VAL A 56 -9.859 4.300 -4.430 1.00 0.40 N ATOM 818 CA VAL A 56 -10.018 4.826 -3.097 1.00 0.48 C ATOM 819 C VAL A 56 -9.555 6.291 -2.952 1.00 0.67 C ATOM 820 O VAL A 56 -10.290 7.112 -2.393 1.00 1.61 O ATOM 821 CB VAL A 56 -9.293 3.888 -2.066 1.00 0.50 C ATOM 822 CG1 VAL A 56 -7.828 3.664 -2.423 1.00 1.07 C ATOM 823 CG2 VAL A 56 -9.418 4.419 -0.651 1.00 1.21 C ATOM 0 H VAL A 56 -9.144 3.575 -4.491 1.00 0.40 H new ATOM 0 HA VAL A 56 -11.087 4.841 -2.883 1.00 0.48 H new ATOM 0 HB VAL A 56 -9.796 2.923 -2.117 1.00 0.50 H new ATOM 0 HG11 VAL A 56 -7.369 3.010 -1.682 1.00 1.07 H new ATOM 0 HG12 VAL A 56 -7.760 3.201 -3.408 1.00 1.07 H new ATOM 0 HG13 VAL A 56 -7.306 4.621 -2.435 1.00 1.07 H new ATOM 0 HG21 VAL A 56 -8.905 3.746 0.037 1.00 1.21 H new ATOM 0 HG22 VAL A 56 -8.967 5.410 -0.593 1.00 1.21 H new ATOM 0 HG23 VAL A 56 -10.471 4.483 -0.378 1.00 1.21 H new ATOM 833 N LYS A 57 -8.376 6.603 -3.502 1.00 0.51 N ATOM 834 CA LYS A 57 -7.694 7.898 -3.317 1.00 0.49 C ATOM 835 C LYS A 57 -7.216 8.063 -1.875 1.00 0.40 C ATOM 836 O LYS A 57 -8.009 8.177 -0.925 1.00 0.52 O ATOM 837 CB LYS A 57 -8.507 9.130 -3.791 1.00 0.67 C ATOM 838 CG LYS A 57 -8.735 9.213 -5.298 1.00 1.22 C ATOM 839 CD LYS A 57 -7.434 9.380 -6.122 1.00 1.26 C ATOM 840 CE LYS A 57 -6.776 10.786 -6.045 1.00 1.28 C ATOM 841 NZ LYS A 57 -6.143 11.108 -4.740 1.00 1.67 N ATOM 0 H LYS A 57 -7.858 5.957 -4.097 1.00 0.51 H new ATOM 0 HA LYS A 57 -6.827 7.866 -3.977 1.00 0.49 H new ATOM 0 HB2 LYS A 57 -9.476 9.120 -3.292 1.00 0.67 H new ATOM 0 HB3 LYS A 57 -7.991 10.034 -3.467 1.00 0.67 H new ATOM 0 HG2 LYS A 57 -9.249 8.310 -5.628 1.00 1.22 H new ATOM 0 HG3 LYS A 57 -9.398 10.052 -5.510 1.00 1.22 H new ATOM 0 HD2 LYS A 57 -6.710 8.639 -5.782 1.00 1.26 H new ATOM 0 HD3 LYS A 57 -7.653 9.156 -7.166 1.00 1.26 H new ATOM 0 HE2 LYS A 57 -6.021 10.861 -6.827 1.00 1.28 H new ATOM 0 HE3 LYS A 57 -7.534 11.539 -6.260 1.00 1.28 H new ATOM 0 HZ1 LYS A 57 -5.257 11.628 -4.903 1.00 1.67 H new ATOM 0 HZ2 LYS A 57 -6.790 11.695 -4.176 1.00 1.67 H new ATOM 0 HZ3 LYS A 57 -5.938 10.227 -4.227 1.00 1.67 H new ATOM 855 N ILE A 58 -5.936 8.056 -1.730 1.00 0.37 N ATOM 856 CA ILE A 58 -5.267 8.152 -0.469 1.00 0.33 C ATOM 857 C ILE A 58 -4.142 9.130 -0.690 1.00 0.32 C ATOM 858 O ILE A 58 -3.097 8.749 -1.194 1.00 0.35 O ATOM 859 CB ILE A 58 -4.639 6.792 -0.026 1.00 0.33 C ATOM 860 CG1 ILE A 58 -5.657 5.649 -0.110 1.00 0.39 C ATOM 861 CG2 ILE A 58 -4.100 6.901 1.396 1.00 0.38 C ATOM 862 CD1 ILE A 58 -5.079 4.290 0.221 1.00 0.49 C ATOM 0 H ILE A 58 -5.294 7.980 -2.519 1.00 0.37 H new ATOM 0 HA ILE A 58 -5.974 8.452 0.304 1.00 0.33 H new ATOM 0 HB ILE A 58 -3.820 6.566 -0.709 1.00 0.33 H new ATOM 0 HG12 ILE A 58 -6.481 5.859 0.572 1.00 0.39 H new ATOM 0 HG13 ILE A 58 -6.075 5.620 -1.116 1.00 0.39 H new ATOM 0 HG21 ILE A 58 -3.665 5.947 1.694 1.00 0.38 H new ATOM 0 HG22 ILE A 58 -3.336 7.677 1.437 1.00 0.38 H new ATOM 0 HG23 ILE A 58 -4.914 7.157 2.075 1.00 0.38 H new ATOM 0 HD11 ILE A 58 -5.859 3.533 0.140 1.00 0.49 H new ATOM 0 HD12 ILE A 58 -4.274 4.057 -0.476 1.00 0.49 H new ATOM 0 HD13 ILE A 58 -4.687 4.299 1.238 1.00 0.49 H new ATOM 874 N PRO A 59 -4.359 10.405 -0.399 1.00 0.39 N ATOM 875 CA PRO A 59 -3.368 11.434 -0.661 1.00 0.44 C ATOM 876 C PRO A 59 -2.075 11.182 0.093 1.00 0.37 C ATOM 877 O PRO A 59 -2.108 10.809 1.281 1.00 0.39 O ATOM 878 CB PRO A 59 -4.033 12.722 -0.153 1.00 0.62 C ATOM 879 CG PRO A 59 -5.109 12.260 0.764 1.00 0.57 C ATOM 880 CD PRO A 59 -5.575 10.951 0.217 1.00 0.50 C ATOM 0 HA PRO A 59 -3.093 11.472 -1.715 1.00 0.44 H new ATOM 0 HB2 PRO A 59 -3.317 13.358 0.367 1.00 0.62 H new ATOM 0 HB3 PRO A 59 -4.440 13.308 -0.977 1.00 0.62 H new ATOM 0 HG2 PRO A 59 -4.734 12.148 1.781 1.00 0.57 H new ATOM 0 HG3 PRO A 59 -5.926 12.981 0.803 1.00 0.57 H new ATOM 0 HD2 PRO A 59 -5.959 10.299 1.001 1.00 0.50 H new ATOM 0 HD3 PRO A 59 -6.375 11.079 -0.512 1.00 0.50 H new ATOM 888 N ASP A 60 -0.946 11.362 -0.605 1.00 0.39 N ATOM 889 CA ASP A 60 0.418 11.261 -0.044 1.00 0.46 C ATOM 890 C ASP A 60 0.550 11.895 1.349 1.00 0.50 C ATOM 891 O ASP A 60 1.307 11.419 2.170 1.00 0.63 O ATOM 892 CB ASP A 60 1.455 11.872 -0.998 1.00 0.64 C ATOM 893 CG ASP A 60 2.860 11.848 -0.422 1.00 1.34 C ATOM 894 OD1 ASP A 60 3.524 10.787 -0.463 1.00 1.93 O ATOM 895 OD2 ASP A 60 3.331 12.875 0.076 1.00 2.00 O ATOM 0 H ASP A 60 -0.950 11.588 -1.600 1.00 0.39 H new ATOM 0 HA ASP A 60 0.614 10.195 0.070 1.00 0.46 H new ATOM 0 HB2 ASP A 60 1.443 11.325 -1.941 1.00 0.64 H new ATOM 0 HB3 ASP A 60 1.175 12.901 -1.223 1.00 0.64 H new ATOM 900 N ASP A 61 -0.221 12.932 1.604 1.00 0.51 N ATOM 901 CA ASP A 61 -0.236 13.608 2.905 1.00 0.63 C ATOM 902 C ASP A 61 -0.657 12.637 3.996 1.00 0.62 C ATOM 903 O ASP A 61 0.069 12.381 4.945 1.00 0.74 O ATOM 904 CB ASP A 61 -1.267 14.745 2.930 1.00 0.74 C ATOM 905 CG ASP A 61 -1.121 15.760 1.847 1.00 1.36 C ATOM 906 OD1 ASP A 61 -0.293 16.686 2.011 1.00 1.65 O ATOM 907 OD2 ASP A 61 -1.790 15.654 0.810 1.00 2.09 O ATOM 0 H ASP A 61 -0.860 13.338 0.920 1.00 0.51 H new ATOM 0 HA ASP A 61 0.770 13.993 3.069 1.00 0.63 H new ATOM 0 HB2 ASP A 61 -2.265 14.310 2.866 1.00 0.74 H new ATOM 0 HB3 ASP A 61 -1.201 15.252 3.892 1.00 0.74 H new ATOM 912 N ASP A 62 -1.825 12.059 3.810 1.00 0.57 N ATOM 913 CA ASP A 62 -2.459 11.247 4.831 1.00 0.65 C ATOM 914 C ASP A 62 -1.987 9.804 4.769 1.00 0.53 C ATOM 915 O ASP A 62 -2.034 9.079 5.767 1.00 0.59 O ATOM 916 CB ASP A 62 -3.981 11.370 4.685 1.00 0.80 C ATOM 917 CG ASP A 62 -4.771 10.750 5.800 1.00 0.98 C ATOM 918 OD1 ASP A 62 -4.366 10.897 6.972 1.00 1.58 O ATOM 919 OD2 ASP A 62 -5.743 10.013 5.528 1.00 1.54 O ATOM 0 H ASP A 62 -2.363 12.138 2.947 1.00 0.57 H new ATOM 0 HA ASP A 62 -2.172 11.611 5.818 1.00 0.65 H new ATOM 0 HB2 ASP A 62 -4.241 12.426 4.617 1.00 0.80 H new ATOM 0 HB3 ASP A 62 -4.281 10.907 3.745 1.00 0.80 H new ATOM 924 N VAL A 63 -1.458 9.416 3.617 1.00 0.42 N ATOM 925 CA VAL A 63 -0.947 8.064 3.399 1.00 0.39 C ATOM 926 C VAL A 63 0.248 7.780 4.320 1.00 0.44 C ATOM 927 O VAL A 63 0.548 6.633 4.637 1.00 0.50 O ATOM 928 CB VAL A 63 -0.532 7.816 1.912 1.00 0.41 C ATOM 929 CG1 VAL A 63 0.821 8.409 1.577 1.00 0.69 C ATOM 930 CG2 VAL A 63 -0.558 6.360 1.572 1.00 0.59 C ATOM 0 H VAL A 63 -1.370 10.027 2.805 1.00 0.42 H new ATOM 0 HA VAL A 63 -1.763 7.381 3.636 1.00 0.39 H new ATOM 0 HB VAL A 63 -1.274 8.331 1.301 1.00 0.41 H new ATOM 0 HG11 VAL A 63 1.058 8.207 0.533 1.00 0.69 H new ATOM 0 HG12 VAL A 63 0.797 9.486 1.742 1.00 0.69 H new ATOM 0 HG13 VAL A 63 1.583 7.961 2.215 1.00 0.69 H new ATOM 0 HG21 VAL A 63 -0.264 6.224 0.531 1.00 0.59 H new ATOM 0 HG22 VAL A 63 0.136 5.823 2.218 1.00 0.59 H new ATOM 0 HG23 VAL A 63 -1.565 5.970 1.719 1.00 0.59 H new ATOM 940 N LYS A 64 0.901 8.852 4.773 1.00 0.49 N ATOM 941 CA LYS A 64 2.090 8.751 5.606 1.00 0.63 C ATOM 942 C LYS A 64 1.800 8.073 6.941 1.00 0.64 C ATOM 943 O LYS A 64 2.706 7.541 7.590 1.00 0.85 O ATOM 944 CB LYS A 64 2.723 10.126 5.818 1.00 0.76 C ATOM 945 CG LYS A 64 3.073 10.823 4.519 1.00 0.76 C ATOM 946 CD LYS A 64 3.717 12.177 4.742 1.00 1.04 C ATOM 947 CE LYS A 64 3.861 12.938 3.426 1.00 1.55 C ATOM 948 NZ LYS A 64 4.672 12.208 2.435 1.00 2.44 N ATOM 0 H LYS A 64 0.617 9.811 4.570 1.00 0.49 H new ATOM 0 HA LYS A 64 2.803 8.120 5.075 1.00 0.63 H new ATOM 0 HB2 LYS A 64 2.036 10.753 6.386 1.00 0.76 H new ATOM 0 HB3 LYS A 64 3.625 10.016 6.419 1.00 0.76 H new ATOM 0 HG2 LYS A 64 3.750 10.192 3.943 1.00 0.76 H new ATOM 0 HG3 LYS A 64 2.169 10.948 3.922 1.00 0.76 H new ATOM 0 HD2 LYS A 64 3.115 12.760 5.439 1.00 1.04 H new ATOM 0 HD3 LYS A 64 4.698 12.046 5.200 1.00 1.04 H new ATOM 0 HE2 LYS A 64 2.871 13.129 3.011 1.00 1.55 H new ATOM 0 HE3 LYS A 64 4.318 13.909 3.620 1.00 1.55 H new ATOM 0 HZ1 LYS A 64 4.573 12.661 1.504 1.00 2.44 H new ATOM 0 HZ2 LYS A 64 5.671 12.225 2.724 1.00 2.44 H new ATOM 0 HZ3 LYS A 64 4.345 11.222 2.377 1.00 2.44 H new ATOM 962 N ASN A 65 0.537 8.052 7.319 1.00 0.51 N ATOM 963 CA ASN A 65 0.126 7.458 8.578 1.00 0.57 C ATOM 964 C ASN A 65 -0.024 5.951 8.460 1.00 0.50 C ATOM 965 O ASN A 65 -0.007 5.254 9.479 1.00 0.66 O ATOM 966 CB ASN A 65 -1.200 8.048 9.084 1.00 0.65 C ATOM 967 CG ASN A 65 -1.156 9.540 9.348 1.00 1.37 C ATOM 968 OD1 ASN A 65 -0.793 9.985 10.442 1.00 1.93 O ATOM 969 ND2 ASN A 65 -1.578 10.318 8.384 1.00 1.94 N ATOM 0 H ASN A 65 -0.228 8.442 6.768 1.00 0.51 H new ATOM 0 HA ASN A 65 0.915 7.689 9.294 1.00 0.57 H new ATOM 0 HB2 ASN A 65 -1.979 7.843 8.350 1.00 0.65 H new ATOM 0 HB3 ASN A 65 -1.485 7.536 10.003 1.00 0.65 H new ATOM 0 HD21 ASN A 65 -1.615 11.328 8.523 1.00 1.94 H new ATOM 0 HD22 ASN A 65 -1.870 9.915 7.494 1.00 1.94 H new ATOM 976 N LEU A 66 -0.129 5.447 7.226 1.00 0.42 N ATOM 977 CA LEU A 66 -0.385 4.022 6.992 1.00 0.43 C ATOM 978 C LEU A 66 0.775 3.151 7.475 1.00 0.66 C ATOM 979 O LEU A 66 0.619 2.375 8.410 1.00 1.67 O ATOM 980 CB LEU A 66 -0.700 3.725 5.508 1.00 0.41 C ATOM 981 CG LEU A 66 -1.896 4.471 4.881 1.00 0.38 C ATOM 982 CD1 LEU A 66 -2.128 4.007 3.463 1.00 0.45 C ATOM 983 CD2 LEU A 66 -3.153 4.281 5.683 1.00 0.39 C ATOM 0 H LEU A 66 -0.041 6.003 6.376 1.00 0.42 H new ATOM 0 HA LEU A 66 -1.268 3.768 7.578 1.00 0.43 H new ATOM 0 HB2 LEU A 66 0.189 3.956 4.921 1.00 0.41 H new ATOM 0 HB3 LEU A 66 -0.879 2.654 5.408 1.00 0.41 H new ATOM 0 HG LEU A 66 -1.648 5.532 4.880 1.00 0.38 H new ATOM 0 HD11 LEU A 66 -2.976 4.545 3.038 1.00 0.45 H new ATOM 0 HD12 LEU A 66 -1.238 4.203 2.866 1.00 0.45 H new ATOM 0 HD13 LEU A 66 -2.339 2.938 3.460 1.00 0.45 H new ATOM 0 HD21 LEU A 66 -3.972 4.822 5.209 1.00 0.39 H new ATOM 0 HD22 LEU A 66 -3.398 3.220 5.730 1.00 0.39 H new ATOM 0 HD23 LEU A 66 -3.002 4.664 6.692 1.00 0.39 H new ATOM 995 N LYS A 67 1.936 3.278 6.821 1.00 0.54 N ATOM 996 CA LYS A 67 3.186 2.537 7.154 1.00 0.48 C ATOM 997 C LYS A 67 3.129 1.069 6.753 1.00 0.44 C ATOM 998 O LYS A 67 4.068 0.536 6.160 1.00 0.58 O ATOM 999 CB LYS A 67 3.548 2.613 8.640 1.00 0.60 C ATOM 1000 CG LYS A 67 3.933 3.973 9.162 1.00 0.99 C ATOM 1001 CD LYS A 67 4.208 3.874 10.649 1.00 1.79 C ATOM 1002 CE LYS A 67 2.927 3.701 11.452 1.00 2.52 C ATOM 1003 NZ LYS A 67 3.205 3.450 12.881 1.00 3.18 N ATOM 0 H LYS A 67 2.048 3.909 6.027 1.00 0.54 H new ATOM 0 HA LYS A 67 3.957 3.040 6.571 1.00 0.48 H new ATOM 0 HB2 LYS A 67 2.698 2.252 9.219 1.00 0.60 H new ATOM 0 HB3 LYS A 67 4.375 1.928 8.827 1.00 0.60 H new ATOM 0 HG2 LYS A 67 4.817 4.340 8.640 1.00 0.99 H new ATOM 0 HG3 LYS A 67 3.132 4.688 8.975 1.00 0.99 H new ATOM 0 HD2 LYS A 67 4.873 3.032 10.840 1.00 1.79 H new ATOM 0 HD3 LYS A 67 4.727 4.772 10.983 1.00 1.79 H new ATOM 0 HE2 LYS A 67 2.312 4.596 11.353 1.00 2.52 H new ATOM 0 HE3 LYS A 67 2.351 2.871 11.043 1.00 2.52 H new ATOM 0 HZ1 LYS A 67 2.308 3.338 13.395 1.00 3.18 H new ATOM 0 HZ2 LYS A 67 3.770 2.582 12.978 1.00 3.18 H new ATOM 0 HZ3 LYS A 67 3.733 4.253 13.278 1.00 3.18 H new ATOM 1017 N THR A 68 2.072 0.412 7.109 1.00 0.36 N ATOM 1018 CA THR A 68 1.950 -0.982 6.835 1.00 0.32 C ATOM 1019 C THR A 68 0.965 -1.258 5.747 1.00 0.30 C ATOM 1020 O THR A 68 0.113 -0.425 5.427 1.00 0.35 O ATOM 1021 CB THR A 68 1.550 -1.810 8.079 1.00 0.35 C ATOM 1022 OG1 THR A 68 0.381 -1.261 8.698 1.00 0.51 O ATOM 1023 CG2 THR A 68 2.678 -1.900 9.066 1.00 0.34 C ATOM 0 H THR A 68 1.275 0.824 7.594 1.00 0.36 H new ATOM 0 HA THR A 68 2.945 -1.290 6.515 1.00 0.32 H new ATOM 0 HB THR A 68 1.322 -2.821 7.743 1.00 0.35 H new ATOM 0 HG1 THR A 68 0.143 -1.799 9.482 1.00 0.51 H new ATOM 0 HG21 THR A 68 2.362 -2.489 9.927 1.00 0.34 H new ATOM 0 HG22 THR A 68 3.536 -2.379 8.595 1.00 0.34 H new ATOM 0 HG23 THR A 68 2.956 -0.898 9.394 1.00 0.34 H new ATOM 1031 N VAL A 69 1.071 -2.442 5.205 1.00 0.27 N ATOM 1032 CA VAL A 69 0.122 -2.956 4.252 1.00 0.26 C ATOM 1033 C VAL A 69 -1.234 -3.127 4.923 1.00 0.27 C ATOM 1034 O VAL A 69 -2.270 -2.889 4.319 1.00 0.34 O ATOM 1035 CB VAL A 69 0.587 -4.313 3.699 1.00 0.28 C ATOM 1036 CG1 VAL A 69 1.730 -4.150 2.729 1.00 0.29 C ATOM 1037 CG2 VAL A 69 1.036 -5.191 4.818 1.00 0.35 C ATOM 0 H VAL A 69 1.832 -3.088 5.416 1.00 0.27 H new ATOM 0 HA VAL A 69 0.043 -2.248 3.427 1.00 0.26 H new ATOM 0 HB VAL A 69 -0.258 -4.762 3.178 1.00 0.28 H new ATOM 0 HG11 VAL A 69 2.034 -5.128 2.357 1.00 0.29 H new ATOM 0 HG12 VAL A 69 1.412 -3.527 1.893 1.00 0.29 H new ATOM 0 HG13 VAL A 69 2.572 -3.676 3.235 1.00 0.29 H new ATOM 0 HG21 VAL A 69 1.364 -6.151 4.418 1.00 0.35 H new ATOM 0 HG22 VAL A 69 1.863 -4.715 5.344 1.00 0.35 H new ATOM 0 HG23 VAL A 69 0.209 -5.350 5.510 1.00 0.35 H new ATOM 1047 N GLY A 70 -1.198 -3.552 6.179 1.00 0.26 N ATOM 1048 CA GLY A 70 -2.394 -3.728 6.953 1.00 0.30 C ATOM 1049 C GLY A 70 -3.118 -2.436 7.191 1.00 0.28 C ATOM 1050 O GLY A 70 -4.319 -2.361 6.994 1.00 0.30 O ATOM 0 H GLY A 70 -0.338 -3.780 6.677 1.00 0.26 H new ATOM 0 HA2 GLY A 70 -3.057 -4.423 6.438 1.00 0.30 H new ATOM 0 HA3 GLY A 70 -2.140 -4.180 7.911 1.00 0.30 H new ATOM 1054 N ASP A 71 -2.388 -1.403 7.588 1.00 0.29 N ATOM 1055 CA ASP A 71 -3.014 -0.106 7.854 1.00 0.32 C ATOM 1056 C ASP A 71 -3.508 0.499 6.552 1.00 0.27 C ATOM 1057 O ASP A 71 -4.559 1.142 6.516 1.00 0.29 O ATOM 1058 CB ASP A 71 -2.048 0.846 8.535 1.00 0.46 C ATOM 1059 CG ASP A 71 -2.735 2.035 9.180 1.00 1.01 C ATOM 1060 OD1 ASP A 71 -2.993 3.026 8.519 1.00 1.79 O ATOM 1061 OD2 ASP A 71 -3.012 1.980 10.402 1.00 1.19 O ATOM 0 H ASP A 71 -1.379 -1.431 7.732 1.00 0.29 H new ATOM 0 HA ASP A 71 -3.856 -0.266 8.527 1.00 0.32 H new ATOM 0 HB2 ASP A 71 -1.487 0.302 9.295 1.00 0.46 H new ATOM 0 HB3 ASP A 71 -1.325 1.206 7.802 1.00 0.46 H new ATOM 1066 N ALA A 72 -2.746 0.266 5.472 1.00 0.26 N ATOM 1067 CA ALA A 72 -3.151 0.686 4.138 1.00 0.26 C ATOM 1068 C ALA A 72 -4.495 0.059 3.807 1.00 0.25 C ATOM 1069 O ALA A 72 -5.458 0.765 3.565 1.00 0.26 O ATOM 1070 CB ALA A 72 -2.103 0.295 3.102 1.00 0.29 C ATOM 0 H ALA A 72 -1.846 -0.212 5.505 1.00 0.26 H new ATOM 0 HA ALA A 72 -3.243 1.772 4.117 1.00 0.26 H new ATOM 0 HB1 ALA A 72 -2.429 0.620 2.114 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -1.154 0.773 3.346 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -1.975 -0.788 3.104 1.00 0.29 H new ATOM 1076 N THR A 73 -4.548 -1.264 3.820 1.00 0.25 N ATOM 1077 CA THR A 73 -5.769 -2.025 3.675 1.00 0.26 C ATOM 1078 C THR A 73 -6.893 -1.508 4.598 1.00 0.28 C ATOM 1079 O THR A 73 -7.989 -1.327 4.147 1.00 0.31 O ATOM 1080 CB THR A 73 -5.476 -3.495 3.978 1.00 0.27 C ATOM 1081 OG1 THR A 73 -4.431 -3.922 3.102 1.00 0.28 O ATOM 1082 CG2 THR A 73 -6.705 -4.358 3.755 1.00 0.28 C ATOM 0 H THR A 73 -3.720 -1.848 3.935 1.00 0.25 H new ATOM 0 HA THR A 73 -6.121 -1.911 2.650 1.00 0.26 H new ATOM 0 HB THR A 73 -5.182 -3.597 5.023 1.00 0.27 H new ATOM 0 HG1 THR A 73 -3.563 -3.786 3.537 1.00 0.28 H new ATOM 0 HG21 THR A 73 -6.465 -5.397 3.979 1.00 0.28 H new ATOM 0 HG22 THR A 73 -7.509 -4.022 4.410 1.00 0.28 H new ATOM 0 HG23 THR A 73 -7.024 -4.275 2.716 1.00 0.28 H new ATOM 1090 N LYS A 74 -6.600 -1.261 5.866 1.00 0.29 N ATOM 1091 CA LYS A 74 -7.581 -0.746 6.813 1.00 0.34 C ATOM 1092 C LYS A 74 -8.123 0.633 6.385 1.00 0.31 C ATOM 1093 O LYS A 74 -9.274 0.985 6.668 1.00 0.37 O ATOM 1094 CB LYS A 74 -6.960 -0.681 8.205 1.00 0.41 C ATOM 1095 CG LYS A 74 -7.899 -0.201 9.282 1.00 0.58 C ATOM 1096 CD LYS A 74 -7.248 -0.252 10.634 1.00 1.60 C ATOM 1097 CE LYS A 74 -8.199 0.248 11.712 1.00 2.24 C ATOM 1098 NZ LYS A 74 -8.533 1.688 11.545 1.00 2.93 N ATOM 0 H LYS A 74 -5.675 -1.412 6.269 1.00 0.29 H new ATOM 0 HA LYS A 74 -8.432 -1.427 6.830 1.00 0.34 H new ATOM 0 HB2 LYS A 74 -6.594 -1.672 8.473 1.00 0.41 H new ATOM 0 HB3 LYS A 74 -6.094 -0.020 8.173 1.00 0.41 H new ATOM 0 HG2 LYS A 74 -8.213 0.820 9.065 1.00 0.58 H new ATOM 0 HG3 LYS A 74 -8.798 -0.817 9.285 1.00 0.58 H new ATOM 0 HD2 LYS A 74 -6.943 -1.274 10.857 1.00 1.60 H new ATOM 0 HD3 LYS A 74 -6.344 0.356 10.630 1.00 1.60 H new ATOM 0 HE2 LYS A 74 -9.116 -0.341 11.686 1.00 2.24 H new ATOM 0 HE3 LYS A 74 -7.748 0.093 12.692 1.00 2.24 H new ATOM 0 HZ1 LYS A 74 -8.996 2.039 12.408 1.00 2.93 H new ATOM 0 HZ2 LYS A 74 -7.661 2.229 11.375 1.00 2.93 H new ATOM 0 HZ3 LYS A 74 -9.176 1.804 10.736 1.00 2.93 H new ATOM 1112 N TYR A 75 -7.309 1.390 5.692 1.00 0.26 N ATOM 1113 CA TYR A 75 -7.710 2.681 5.192 1.00 0.25 C ATOM 1114 C TYR A 75 -8.577 2.438 3.977 1.00 0.23 C ATOM 1115 O TYR A 75 -9.680 2.922 3.887 1.00 0.29 O ATOM 1116 CB TYR A 75 -6.466 3.489 4.794 1.00 0.29 C ATOM 1117 CG TYR A 75 -6.699 4.946 4.426 1.00 0.30 C ATOM 1118 CD1 TYR A 75 -7.191 5.315 3.178 1.00 0.36 C ATOM 1119 CD2 TYR A 75 -6.393 5.954 5.324 1.00 0.41 C ATOM 1120 CE1 TYR A 75 -7.379 6.643 2.850 1.00 0.42 C ATOM 1121 CE2 TYR A 75 -6.575 7.280 4.996 1.00 0.47 C ATOM 1122 CZ TYR A 75 -7.067 7.617 3.766 1.00 0.45 C ATOM 1123 OH TYR A 75 -7.236 8.940 3.447 1.00 0.53 O ATOM 0 H TYR A 75 -6.351 1.129 5.459 1.00 0.26 H new ATOM 0 HA TYR A 75 -8.255 3.243 5.950 1.00 0.25 H new ATOM 0 HB2 TYR A 75 -5.756 3.454 5.621 1.00 0.29 H new ATOM 0 HB3 TYR A 75 -5.993 2.993 3.946 1.00 0.29 H new ATOM 0 HD1 TYR A 75 -7.430 4.550 2.454 1.00 0.36 H new ATOM 0 HD2 TYR A 75 -6.005 5.697 6.298 1.00 0.41 H new ATOM 0 HE1 TYR A 75 -7.769 6.914 1.880 1.00 0.42 H new ATOM 0 HE2 TYR A 75 -6.329 8.052 5.710 1.00 0.47 H new ATOM 0 HH TYR A 75 -6.748 9.496 4.089 1.00 0.53 H new ATOM 1133 N ILE A 76 -8.061 1.638 3.081 1.00 0.22 N ATOM 1134 CA ILE A 76 -8.693 1.292 1.836 1.00 0.23 C ATOM 1135 C ILE A 76 -10.029 0.604 2.069 1.00 0.24 C ATOM 1136 O ILE A 76 -10.999 1.014 1.521 1.00 0.27 O ATOM 1137 CB ILE A 76 -7.755 0.400 0.992 1.00 0.22 C ATOM 1138 CG1 ILE A 76 -6.434 1.131 0.764 1.00 0.23 C ATOM 1139 CG2 ILE A 76 -8.399 0.086 -0.346 1.00 0.25 C ATOM 1140 CD1 ILE A 76 -5.343 0.282 0.165 1.00 0.25 C ATOM 0 H ILE A 76 -7.152 1.192 3.204 1.00 0.22 H new ATOM 0 HA ILE A 76 -8.889 2.212 1.285 1.00 0.23 H new ATOM 0 HB ILE A 76 -7.572 -0.533 1.525 1.00 0.22 H new ATOM 0 HG12 ILE A 76 -6.614 1.984 0.109 1.00 0.23 H new ATOM 0 HG13 ILE A 76 -6.085 1.529 1.717 1.00 0.23 H new ATOM 0 HG21 ILE A 76 -7.730 -0.543 -0.933 1.00 0.25 H new ATOM 0 HG22 ILE A 76 -9.340 -0.439 -0.183 1.00 0.25 H new ATOM 0 HG23 ILE A 76 -8.590 1.014 -0.885 1.00 0.25 H new ATOM 0 HD11 ILE A 76 -4.442 0.883 0.039 1.00 0.25 H new ATOM 0 HD12 ILE A 76 -5.130 -0.557 0.828 1.00 0.25 H new ATOM 0 HD13 ILE A 76 -5.667 -0.095 -0.805 1.00 0.25 H new ATOM 1152 N LEU A 77 -10.059 -0.426 2.899 1.00 0.24 N ATOM 1153 CA LEU A 77 -11.293 -1.177 3.205 1.00 0.29 C ATOM 1154 C LEU A 77 -12.405 -0.253 3.707 1.00 0.34 C ATOM 1155 O LEU A 77 -13.582 -0.454 3.411 1.00 0.43 O ATOM 1156 CB LEU A 77 -11.033 -2.238 4.278 1.00 0.30 C ATOM 1157 CG LEU A 77 -12.240 -3.102 4.647 1.00 0.40 C ATOM 1158 CD1 LEU A 77 -12.587 -4.079 3.546 1.00 0.88 C ATOM 1159 CD2 LEU A 77 -12.042 -3.794 5.972 1.00 1.15 C ATOM 0 H LEU A 77 -9.234 -0.775 3.387 1.00 0.24 H new ATOM 0 HA LEU A 77 -11.608 -1.651 2.276 1.00 0.29 H new ATOM 0 HB2 LEU A 77 -10.231 -2.891 3.934 1.00 0.30 H new ATOM 0 HB3 LEU A 77 -10.674 -1.740 5.179 1.00 0.30 H new ATOM 0 HG LEU A 77 -13.094 -2.434 4.759 1.00 0.40 H new ATOM 0 HD11 LEU A 77 -13.449 -4.674 3.846 1.00 0.88 H new ATOM 0 HD12 LEU A 77 -12.824 -3.531 2.634 1.00 0.88 H new ATOM 0 HD13 LEU A 77 -11.738 -4.737 3.363 1.00 0.88 H new ATOM 0 HD21 LEU A 77 -12.919 -4.399 6.201 1.00 1.15 H new ATOM 0 HD22 LEU A 77 -11.163 -4.436 5.919 1.00 1.15 H new ATOM 0 HD23 LEU A 77 -11.901 -3.048 6.754 1.00 1.15 H new ATOM 1171 N ASP A 78 -12.026 0.744 4.446 1.00 0.32 N ATOM 1172 CA ASP A 78 -13.011 1.667 5.029 1.00 0.39 C ATOM 1173 C ASP A 78 -13.324 2.823 4.077 1.00 0.41 C ATOM 1174 O ASP A 78 -14.423 3.375 4.061 1.00 0.50 O ATOM 1175 CB ASP A 78 -12.513 2.187 6.374 1.00 0.45 C ATOM 1176 CG ASP A 78 -13.489 3.123 7.039 1.00 0.57 C ATOM 1177 OD1 ASP A 78 -14.566 2.667 7.464 1.00 0.67 O ATOM 1178 OD2 ASP A 78 -13.213 4.341 7.117 1.00 0.64 O ATOM 0 H ASP A 78 -11.054 0.957 4.671 1.00 0.32 H new ATOM 0 HA ASP A 78 -13.939 1.118 5.190 1.00 0.39 H new ATOM 0 HB2 ASP A 78 -12.319 1.342 7.035 1.00 0.45 H new ATOM 0 HB3 ASP A 78 -11.564 2.703 6.229 1.00 0.45 H new ATOM 1183 N HIS A 79 -12.357 3.145 3.264 1.00 0.37 N ATOM 1184 CA HIS A 79 -12.428 4.252 2.314 1.00 0.43 C ATOM 1185 C HIS A 79 -12.771 3.798 0.896 1.00 0.51 C ATOM 1186 O HIS A 79 -12.698 4.600 -0.036 1.00 0.91 O ATOM 1187 CB HIS A 79 -11.122 5.056 2.317 1.00 0.48 C ATOM 1188 CG HIS A 79 -10.953 5.986 3.478 1.00 0.83 C ATOM 1189 ND1 HIS A 79 -11.077 7.347 3.364 1.00 1.18 N ATOM 1190 CD2 HIS A 79 -10.616 5.753 4.769 1.00 1.15 C ATOM 1191 CE1 HIS A 79 -10.821 7.909 4.520 1.00 1.53 C ATOM 1192 NE2 HIS A 79 -10.542 6.966 5.387 1.00 1.52 N ATOM 0 H HIS A 79 -11.471 2.641 3.232 1.00 0.37 H new ATOM 0 HA HIS A 79 -13.244 4.893 2.647 1.00 0.43 H new ATOM 0 HB2 HIS A 79 -10.284 4.359 2.304 1.00 0.48 H new ATOM 0 HB3 HIS A 79 -11.068 5.636 1.396 1.00 0.48 H new ATOM 0 HD2 HIS A 79 -10.439 4.789 5.223 1.00 1.15 H new ATOM 0 HE1 HIS A 79 -10.837 8.969 4.724 1.00 1.53 H new ATOM 0 HE2 HIS A 79 -10.307 7.116 6.368 1.00 1.52 H new ATOM 1201 N GLN A 80 -13.070 2.508 0.746 1.00 0.41 N ATOM 1202 CA GLN A 80 -13.465 1.873 -0.531 1.00 0.55 C ATOM 1203 C GLN A 80 -14.376 2.746 -1.381 1.00 0.62 C ATOM 1204 O GLN A 80 -15.290 3.414 -0.867 1.00 0.89 O ATOM 1205 CB GLN A 80 -14.195 0.561 -0.258 1.00 0.87 C ATOM 1206 CG GLN A 80 -13.343 -0.577 0.248 1.00 0.64 C ATOM 1207 CD GLN A 80 -12.285 -1.008 -0.734 1.00 0.49 C ATOM 1208 OE1 GLN A 80 -12.445 -0.880 -1.943 1.00 0.57 O ATOM 1209 NE2 GLN A 80 -11.219 -1.549 -0.225 1.00 0.51 N ATOM 0 H GLN A 80 -13.046 1.850 1.525 1.00 0.41 H new ATOM 0 HA GLN A 80 -12.539 1.709 -1.083 1.00 0.55 H new ATOM 0 HB2 GLN A 80 -14.982 0.751 0.471 1.00 0.87 H new ATOM 0 HB3 GLN A 80 -14.683 0.242 -1.179 1.00 0.87 H new ATOM 0 HG2 GLN A 80 -12.864 -0.277 1.180 1.00 0.64 H new ATOM 0 HG3 GLN A 80 -13.984 -1.428 0.478 1.00 0.64 H new ATOM 0 HE21 GLN A 80 -11.125 -1.637 0.787 1.00 0.51 H new ATOM 0 HE22 GLN A 80 -10.476 -1.886 -0.837 1.00 0.51 H new ATOM 1218 N ALA A 81 -14.125 2.733 -2.660 1.00 0.68 N ATOM 1219 CA ALA A 81 -14.913 3.468 -3.601 1.00 0.96 C ATOM 1220 C ALA A 81 -16.015 2.576 -4.131 1.00 1.47 C ATOM 1221 O ALA A 81 -17.171 2.723 -3.695 1.00 1.72 O ATOM 1222 CB ALA A 81 -14.054 3.984 -4.734 1.00 1.11 C ATOM 1223 OXT ALA A 81 -15.721 1.664 -4.945 1.00 2.36 O ATOM 0 H ALA A 81 -13.359 2.206 -3.080 1.00 0.68 H new ATOM 0 HA ALA A 81 -15.355 4.330 -3.102 1.00 0.96 H new ATOM 0 HB1 ALA A 81 -14.674 4.540 -5.437 1.00 1.11 H new ATOM 0 HB2 ALA A 81 -13.281 4.641 -4.335 1.00 1.11 H new ATOM 0 HB3 ALA A 81 -13.587 3.144 -5.248 1.00 1.11 H new TER 1229 ALA A 81 HETATM 1230 C1 SHW A 101 5.414 6.743 3.072 1.00 0.93 C HETATM 1231 O1 SHW A 101 6.465 6.364 2.503 1.00 1.70 O HETATM 1232 S1 SHW A 101 5.340 8.068 4.214 1.00 1.36 S HETATM 1233 C2 SHW A 101 4.081 6.047 2.813 1.00 0.71 C HETATM 1234 C3 SHW A 101 3.811 4.807 3.712 1.00 0.77 C HETATM 1235 O3 SHW A 101 4.852 3.820 3.574 1.00 1.17 O HETATM 1236 C4 SHW A 101 2.473 4.172 3.319 1.00 0.78 C HETATM 1237 C5 SHW A 101 2.436 3.660 1.882 1.00 0.80 C HETATM 1238 C6 SHW A 101 1.078 3.098 1.523 1.00 0.80 C HETATM 1239 C7 SHW A 101 1.050 2.597 0.091 1.00 0.89 C HETATM 1240 C8 SHW A 101 -0.331 2.082 -0.233 1.00 0.85 C HETATM 1241 O23 SHW A 101 10.970 9.959 0.095 1.00 2.15 O HETATM 1242 P24 SHW A 101 12.264 9.242 0.203 1.00 1.48 P HETATM 1243 O26 SHW A 101 13.402 9.724 -0.611 1.00 2.11 O HETATM 1244 O27 SHW A 101 12.686 9.224 1.700 1.00 1.55 O HETATM 1245 C28 SHW A 101 12.988 10.491 2.342 1.00 2.06 C HETATM 1246 C29 SHW A 101 13.260 10.311 3.853 1.00 2.78 C HETATM 1247 C30 SHW A 101 14.388 9.307 4.014 1.00 3.46 C HETATM 1248 C31 SHW A 101 13.711 11.650 4.432 1.00 3.50 C HETATM 1249 C32 SHW A 101 11.939 9.850 4.653 1.00 2.71 C HETATM 1250 O33 SHW A 101 10.943 10.858 4.569 1.00 3.03 O HETATM 1251 C34 SHW A 101 11.304 8.582 4.099 1.00 2.54 C HETATM 1252 O35 SHW A 101 10.276 8.668 3.418 1.00 2.73 O HETATM 1253 N36 SHW A 101 11.860 7.437 4.397 1.00 2.45 N HETATM 1254 C37 SHW A 101 11.348 6.140 3.932 1.00 2.39 C HETATM 1255 C38 SHW A 101 10.817 5.216 5.044 1.00 2.30 C HETATM 1256 C39 SHW A 101 9.386 5.507 5.524 1.00 1.73 C HETATM 1257 O40 SHW A 101 8.818 4.748 6.325 1.00 2.01 O HETATM 1258 N41 SHW A 101 8.800 6.572 5.006 1.00 1.26 N HETATM 1259 C42 SHW A 101 7.445 6.973 5.324 1.00 1.07 C HETATM 1260 C43 SHW A 101 7.033 8.186 4.524 1.00 1.20 C HETATM 0 HO33 SHW A 101 10.152 10.500 4.114 1.00 3.03 H new HETATM 0 HN41 SHW A 101 9.330 7.142 4.347 1.00 1.26 H new HETATM 0 HN36 SHW A 101 12.694 7.444 4.984 1.00 2.45 H new HETATM 0 H43A SHW A 101 7.590 8.233 3.588 1.00 1.20 H new HETATM 0 H42A SHW A 101 6.761 6.149 5.119 1.00 1.07 H new HETATM 0 H38A SHW A 101 10.859 4.187 4.687 1.00 2.30 H new HETATM 0 H37A SHW A 101 10.547 6.318 3.214 1.00 2.39 H new HETATM 0 H31B SHW A 101 14.621 11.976 3.928 1.00 3.50 H new HETATM 0 H31A SHW A 101 12.928 12.393 4.283 1.00 3.50 H new HETATM 0 H30B SHW A 101 14.095 8.356 3.570 1.00 3.46 H new HETATM 0 H30A SHW A 101 15.282 9.681 3.514 1.00 3.46 H new HETATM 0 H28A SHW A 101 13.858 10.943 1.866 1.00 2.06 H new HETATM 0 HO3 SHW A 101 4.655 3.054 4.152 1.00 1.17 H new HETATM 0 H8B SHW A 101 -0.583 1.265 0.443 1.00 0.85 H new HETATM 0 H8A SHW A 101 -1.056 2.887 -0.115 1.00 0.85 H new HETATM 0 H8 SHW A 101 -0.353 1.722 -1.261 1.00 0.85 H new HETATM 0 H7A SHW A 101 1.320 3.402 -0.593 1.00 0.89 H new HETATM 0 H7 SHW A 101 1.786 1.805 -0.043 1.00 0.89 H new HETATM 0 H6A SHW A 101 0.829 2.282 2.201 1.00 0.80 H new HETATM 0 H6 SHW A 101 0.317 3.867 1.657 1.00 0.80 H new HETATM 0 H5A SHW A 101 2.686 4.473 1.200 1.00 0.80 H new HETATM 0 H5 SHW A 101 3.195 2.889 1.751 1.00 0.80 H new HETATM 0 H4A SHW A 101 2.261 3.344 3.996 1.00 0.78 H new HETATM 0 H43 SHW A 101 7.257 9.100 5.074 1.00 1.20 H new HETATM 0 H42 SHW A 101 7.368 7.193 6.389 1.00 1.07 H new HETATM 0 H4 SHW A 101 1.679 4.906 3.454 1.00 0.78 H new HETATM 0 H38 SHW A 101 11.489 5.284 5.900 1.00 2.30 H new HETATM 0 H37 SHW A 101 12.145 5.622 3.398 1.00 2.39 H new HETATM 0 H32 SHW A 101 12.271 9.669 5.675 1.00 2.71 H new HETATM 0 H31 SHW A 101 13.907 11.538 5.498 1.00 3.50 H new HETATM 0 H30 SHW A 101 14.599 9.163 5.074 1.00 3.46 H new HETATM 0 H3 SHW A 101 3.786 5.143 4.748 1.00 0.77 H new HETATM 0 H2A SHW A 101 3.276 6.767 2.959 1.00 0.71 H new HETATM 0 H28 SHW A 101 12.155 11.179 2.201 1.00 2.06 H new HETATM 0 H2 SHW A 101 4.045 5.737 1.769 1.00 0.71 H new