USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 646 hydrogens (35 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 75 TYR OH : rot 31:sc= 0.892 USER MOD Set 1.2: A 79 HIS : no HD1:sc= 0 X(o=0.89,f=0.88) USER MOD Set 2.1: A 33 THR OG1 : rot 140:sc= 0.0377 USER MOD Set 2.2: A 43 MET CE :methyl -124:sc= -3.85! (180deg=-3.77!) USER MOD Single : A 1 ALA N :NH3+ 142:sc= 0.116 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.453 X(o=-0.45,f=-0.45) USER MOD Single : A 27 LYS NZ :NH3+ -127:sc= 0.328 (180deg=-0.405) USER MOD Single : A 30 LYS NZ :NH3+ 153:sc= 1.65 (180deg=0.479) USER MOD Single : A 31 SER OG : rot 35:sc= 1.24 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -168:sc= -0.0126 (180deg=-0.176) USER MOD Single : A 64 LYS NZ :NH3+ -106:sc= -0.556 (180deg=-2.64!) USER MOD Single : A 65 ASN : amide:sc= 0.931 K(o=0.93,f=-0.0033) USER MOD Single : A 67 LYS NZ :NH3+ -144:sc= 0.566 (180deg=-0.0753) USER MOD Single : A 68 THR OG1 : rot -81:sc= 1.4 USER MOD Single : A 73 THR OG1 : rot 90:sc= 0.783 USER MOD Single : A 74 LYS NZ :NH3+ -163:sc= -0.0569 (180deg=-0.314) USER MOD Single : A 80 GLN :FLIP amide:sc= -1.37 F(o=-2.3!,f=-1.4) USER MOD Single : A 101 SHW O3 : rot -42:sc= 1.13 USER MOD Single : A 101 SHW O33 : rot 108:sc= 0.242 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.148 -1.663 0.314 1.00 2.05 N ATOM 2 CA ALA A 1 -16.183 -2.424 1.098 1.00 1.60 C ATOM 3 C ALA A 1 -15.678 -3.562 0.248 1.00 1.37 C ATOM 4 O ALA A 1 -16.407 -4.061 -0.608 1.00 1.60 O ATOM 5 CB ALA A 1 -16.812 -2.943 2.381 1.00 1.97 C ATOM 0 H1 ALA A 1 -17.927 -1.352 0.929 1.00 2.05 H new ATOM 0 H2 ALA A 1 -16.680 -0.831 -0.100 1.00 2.05 H new ATOM 0 H3 ALA A 1 -17.526 -2.262 -0.448 1.00 2.05 H new ATOM 0 HA ALA A 1 -15.352 -1.780 1.387 1.00 1.60 H new ATOM 0 HB1 ALA A 1 -16.071 -3.507 2.947 1.00 1.97 H new ATOM 0 HB2 ALA A 1 -17.163 -2.103 2.980 1.00 1.97 H new ATOM 0 HB3 ALA A 1 -17.653 -3.592 2.137 1.00 1.97 H new ATOM 13 N ALA A 2 -14.455 -3.985 0.468 1.00 1.02 N ATOM 14 CA ALA A 2 -13.859 -5.004 -0.348 1.00 0.88 C ATOM 15 C ALA A 2 -13.389 -6.103 0.552 1.00 0.73 C ATOM 16 O ALA A 2 -13.683 -6.078 1.747 1.00 0.88 O ATOM 17 CB ALA A 2 -12.689 -4.415 -1.124 1.00 0.88 C ATOM 0 H ALA A 2 -13.853 -3.633 1.213 1.00 1.02 H new ATOM 0 HA ALA A 2 -14.582 -5.397 -1.063 1.00 0.88 H new ATOM 0 HB1 ALA A 2 -12.237 -5.189 -1.744 1.00 0.88 H new ATOM 0 HB2 ALA A 2 -13.045 -3.604 -1.759 1.00 0.88 H new ATOM 0 HB3 ALA A 2 -11.946 -4.029 -0.425 1.00 0.88 H new ATOM 23 N THR A 3 -12.687 -7.051 0.022 1.00 0.54 N ATOM 24 CA THR A 3 -12.138 -8.066 0.820 1.00 0.48 C ATOM 25 C THR A 3 -10.672 -7.739 1.020 1.00 0.39 C ATOM 26 O THR A 3 -9.932 -7.605 0.048 1.00 0.37 O ATOM 27 CB THR A 3 -12.295 -9.435 0.151 1.00 0.54 C ATOM 28 OG1 THR A 3 -13.690 -9.676 -0.131 1.00 1.05 O ATOM 29 CG2 THR A 3 -11.806 -10.499 1.089 1.00 0.94 C ATOM 0 H THR A 3 -12.486 -7.132 -0.975 1.00 0.54 H new ATOM 0 HA THR A 3 -12.657 -8.116 1.777 1.00 0.48 H new ATOM 0 HB THR A 3 -11.720 -9.454 -0.775 1.00 0.54 H new ATOM 0 HG1 THR A 3 -13.790 -10.551 -0.561 1.00 1.05 H new ATOM 0 HG21 THR A 3 -11.915 -11.476 0.619 1.00 0.94 H new ATOM 0 HG22 THR A 3 -10.756 -10.324 1.322 1.00 0.94 H new ATOM 0 HG23 THR A 3 -12.392 -10.471 2.008 1.00 0.94 H new ATOM 37 N GLN A 4 -10.285 -7.560 2.278 1.00 0.39 N ATOM 38 CA GLN A 4 -8.919 -7.183 2.696 1.00 0.34 C ATOM 39 C GLN A 4 -7.833 -7.975 1.965 1.00 0.27 C ATOM 40 O GLN A 4 -6.812 -7.431 1.577 1.00 0.25 O ATOM 41 CB GLN A 4 -8.759 -7.416 4.182 1.00 0.47 C ATOM 42 CG GLN A 4 -9.656 -6.573 5.057 1.00 0.63 C ATOM 43 CD GLN A 4 -9.504 -6.904 6.539 1.00 0.81 C ATOM 44 OE1 GLN A 4 -8.360 -7.430 6.926 1.00 1.25 O flip ATOM 45 NE2 GLN A 4 -10.439 -6.729 7.327 1.00 1.20 N flip ATOM 0 H GLN A 4 -10.923 -7.674 3.066 1.00 0.39 H new ATOM 0 HA GLN A 4 -8.795 -6.130 2.444 1.00 0.34 H new ATOM 0 HB2 GLN A 4 -8.953 -8.467 4.393 1.00 0.47 H new ATOM 0 HB3 GLN A 4 -7.722 -7.222 4.456 1.00 0.47 H new ATOM 0 HG2 GLN A 4 -9.427 -5.519 4.898 1.00 0.63 H new ATOM 0 HG3 GLN A 4 -10.694 -6.723 4.759 1.00 0.63 H new ATOM 0 HE21 GLN A 4 -11.313 -6.319 6.998 1.00 1.20 H new ATOM 0 HE22 GLN A 4 -10.337 -6.994 8.307 1.00 1.20 H new ATOM 54 N GLU A 5 -8.117 -9.232 1.731 1.00 0.33 N ATOM 55 CA GLU A 5 -7.198 -10.171 1.084 1.00 0.37 C ATOM 56 C GLU A 5 -6.892 -9.734 -0.337 1.00 0.30 C ATOM 57 O GLU A 5 -5.766 -9.879 -0.816 1.00 0.32 O ATOM 58 CB GLU A 5 -7.832 -11.549 1.066 1.00 0.56 C ATOM 59 CG GLU A 5 -8.251 -12.032 2.434 1.00 0.85 C ATOM 60 CD GLU A 5 -8.957 -13.346 2.383 1.00 1.42 C ATOM 61 OE1 GLU A 5 -8.294 -14.385 2.466 1.00 2.30 O ATOM 62 OE2 GLU A 5 -10.195 -13.369 2.258 1.00 1.67 O ATOM 0 H GLU A 5 -9.011 -9.653 1.986 1.00 0.33 H new ATOM 0 HA GLU A 5 -6.264 -10.194 1.645 1.00 0.37 H new ATOM 0 HB2 GLU A 5 -8.704 -11.532 0.412 1.00 0.56 H new ATOM 0 HB3 GLU A 5 -7.126 -12.261 0.638 1.00 0.56 H new ATOM 0 HG2 GLU A 5 -7.370 -12.120 3.070 1.00 0.85 H new ATOM 0 HG3 GLU A 5 -8.903 -11.290 2.894 1.00 0.85 H new ATOM 69 N GLU A 6 -7.890 -9.164 -0.979 1.00 0.31 N ATOM 70 CA GLU A 6 -7.783 -8.702 -2.335 1.00 0.34 C ATOM 71 C GLU A 6 -7.096 -7.356 -2.366 1.00 0.25 C ATOM 72 O GLU A 6 -6.381 -7.025 -3.318 1.00 0.27 O ATOM 73 CB GLU A 6 -9.161 -8.623 -2.972 1.00 0.47 C ATOM 74 CG GLU A 6 -9.155 -8.147 -4.406 1.00 0.57 C ATOM 75 CD GLU A 6 -10.518 -8.170 -4.997 1.00 1.19 C ATOM 76 OE1 GLU A 6 -11.259 -7.178 -4.857 1.00 1.92 O ATOM 77 OE2 GLU A 6 -10.890 -9.195 -5.592 1.00 1.75 O ATOM 0 H GLU A 6 -8.808 -9.009 -0.563 1.00 0.31 H new ATOM 0 HA GLU A 6 -7.184 -9.409 -2.909 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -9.625 -9.608 -2.930 1.00 0.47 H new ATOM 0 HB3 GLU A 6 -9.784 -7.952 -2.381 1.00 0.47 H new ATOM 0 HG2 GLU A 6 -8.755 -7.134 -4.452 1.00 0.57 H new ATOM 0 HG3 GLU A 6 -8.491 -8.779 -4.997 1.00 0.57 H new ATOM 84 N ILE A 7 -7.286 -6.605 -1.311 1.00 0.21 N ATOM 85 CA ILE A 7 -6.682 -5.311 -1.172 1.00 0.19 C ATOM 86 C ILE A 7 -5.180 -5.509 -0.989 1.00 0.18 C ATOM 87 O ILE A 7 -4.377 -4.943 -1.716 1.00 0.21 O ATOM 88 CB ILE A 7 -7.267 -4.579 0.042 1.00 0.20 C ATOM 89 CG1 ILE A 7 -8.807 -4.591 -0.028 1.00 0.25 C ATOM 90 CG2 ILE A 7 -6.739 -3.153 0.092 1.00 0.26 C ATOM 91 CD1 ILE A 7 -9.500 -3.825 1.083 1.00 0.29 C ATOM 0 H ILE A 7 -7.869 -6.879 -0.520 1.00 0.21 H new ATOM 0 HA ILE A 7 -6.880 -4.708 -2.058 1.00 0.19 H new ATOM 0 HB ILE A 7 -6.960 -5.092 0.954 1.00 0.20 H new ATOM 0 HG12 ILE A 7 -9.116 -4.173 -0.986 1.00 0.25 H new ATOM 0 HG13 ILE A 7 -9.150 -5.625 -0.006 1.00 0.25 H new ATOM 0 HG21 ILE A 7 -7.159 -2.640 0.957 1.00 0.26 H new ATOM 0 HG22 ILE A 7 -5.652 -3.170 0.173 1.00 0.26 H new ATOM 0 HG23 ILE A 7 -7.027 -2.626 -0.818 1.00 0.26 H new ATOM 0 HD11 ILE A 7 -10.580 -3.890 0.951 1.00 0.29 H new ATOM 0 HD12 ILE A 7 -9.226 -4.254 2.047 1.00 0.29 H new ATOM 0 HD13 ILE A 7 -9.192 -2.780 1.051 1.00 0.29 H new ATOM 103 N VAL A 8 -4.816 -6.335 -0.030 1.00 0.18 N ATOM 104 CA VAL A 8 -3.424 -6.694 0.192 1.00 0.20 C ATOM 105 C VAL A 8 -2.818 -7.327 -1.076 1.00 0.23 C ATOM 106 O VAL A 8 -1.657 -7.097 -1.397 1.00 0.26 O ATOM 107 CB VAL A 8 -3.279 -7.647 1.407 1.00 0.23 C ATOM 108 CG1 VAL A 8 -1.844 -8.113 1.584 1.00 0.32 C ATOM 109 CG2 VAL A 8 -3.750 -6.942 2.654 1.00 0.23 C ATOM 0 H VAL A 8 -5.470 -6.776 0.616 1.00 0.18 H new ATOM 0 HA VAL A 8 -2.872 -5.781 0.417 1.00 0.20 H new ATOM 0 HB VAL A 8 -3.892 -8.529 1.225 1.00 0.23 H new ATOM 0 HG11 VAL A 8 -1.781 -8.779 2.445 1.00 0.32 H new ATOM 0 HG12 VAL A 8 -1.521 -8.645 0.689 1.00 0.32 H new ATOM 0 HG13 VAL A 8 -1.198 -7.250 1.745 1.00 0.32 H new ATOM 0 HG21 VAL A 8 -3.649 -7.610 3.510 1.00 0.23 H new ATOM 0 HG22 VAL A 8 -3.146 -6.049 2.817 1.00 0.23 H new ATOM 0 HG23 VAL A 8 -4.796 -6.657 2.538 1.00 0.23 H new ATOM 119 N ALA A 9 -3.640 -8.064 -1.819 1.00 0.24 N ATOM 120 CA ALA A 9 -3.221 -8.681 -3.057 1.00 0.28 C ATOM 121 C ALA A 9 -2.901 -7.613 -4.081 1.00 0.26 C ATOM 122 O ALA A 9 -1.909 -7.706 -4.783 1.00 0.29 O ATOM 123 CB ALA A 9 -4.294 -9.618 -3.599 1.00 0.32 C ATOM 0 H ALA A 9 -4.613 -8.245 -1.573 1.00 0.24 H new ATOM 0 HA ALA A 9 -2.327 -9.272 -2.857 1.00 0.28 H new ATOM 0 HB1 ALA A 9 -3.949 -10.066 -4.531 1.00 0.32 H new ATOM 0 HB2 ALA A 9 -4.493 -10.404 -2.870 1.00 0.32 H new ATOM 0 HB3 ALA A 9 -5.209 -9.055 -3.784 1.00 0.32 H new ATOM 129 N GLY A 10 -3.739 -6.584 -4.123 1.00 0.24 N ATOM 130 CA GLY A 10 -3.545 -5.479 -5.026 1.00 0.25 C ATOM 131 C GLY A 10 -2.323 -4.701 -4.657 1.00 0.25 C ATOM 132 O GLY A 10 -1.526 -4.350 -5.509 1.00 0.31 O ATOM 0 H GLY A 10 -4.566 -6.501 -3.531 1.00 0.24 H new ATOM 0 HA2 GLY A 10 -3.451 -5.850 -6.047 1.00 0.25 H new ATOM 0 HA3 GLY A 10 -4.418 -4.827 -5.003 1.00 0.25 H new ATOM 136 N LEU A 11 -2.168 -4.461 -3.371 1.00 0.21 N ATOM 137 CA LEU A 11 -1.003 -3.779 -2.842 1.00 0.22 C ATOM 138 C LEU A 11 0.260 -4.538 -3.183 1.00 0.23 C ATOM 139 O LEU A 11 1.250 -3.946 -3.568 1.00 0.26 O ATOM 140 CB LEU A 11 -1.110 -3.614 -1.333 1.00 0.22 C ATOM 141 CG LEU A 11 -2.171 -2.648 -0.830 1.00 0.23 C ATOM 142 CD1 LEU A 11 -2.213 -2.680 0.680 1.00 0.28 C ATOM 143 CD2 LEU A 11 -1.874 -1.233 -1.314 1.00 0.29 C ATOM 0 H LEU A 11 -2.848 -4.734 -2.661 1.00 0.21 H new ATOM 0 HA LEU A 11 -0.959 -2.791 -3.301 1.00 0.22 H new ATOM 0 HB2 LEU A 11 -1.305 -4.593 -0.896 1.00 0.22 H new ATOM 0 HB3 LEU A 11 -0.142 -3.284 -0.956 1.00 0.22 H new ATOM 0 HG LEU A 11 -3.141 -2.953 -1.224 1.00 0.23 H new ATOM 0 HD11 LEU A 11 -2.974 -1.987 1.038 1.00 0.28 H new ATOM 0 HD12 LEU A 11 -2.454 -3.689 1.016 1.00 0.28 H new ATOM 0 HD13 LEU A 11 -1.241 -2.388 1.077 1.00 0.28 H new ATOM 0 HD21 LEU A 11 -2.643 -0.554 -0.946 1.00 0.29 H new ATOM 0 HD22 LEU A 11 -0.900 -0.917 -0.939 1.00 0.29 H new ATOM 0 HD23 LEU A 11 -1.866 -1.215 -2.404 1.00 0.29 H new ATOM 155 N ALA A 12 0.201 -5.851 -3.054 1.00 0.21 N ATOM 156 CA ALA A 12 1.307 -6.730 -3.380 1.00 0.22 C ATOM 157 C ALA A 12 1.721 -6.563 -4.830 1.00 0.23 C ATOM 158 O ALA A 12 2.911 -6.568 -5.140 1.00 0.24 O ATOM 159 CB ALA A 12 0.933 -8.168 -3.095 1.00 0.24 C ATOM 0 H ALA A 12 -0.627 -6.342 -2.716 1.00 0.21 H new ATOM 0 HA ALA A 12 2.157 -6.460 -2.754 1.00 0.22 H new ATOM 0 HB1 ALA A 12 1.772 -8.818 -3.344 1.00 0.24 H new ATOM 0 HB2 ALA A 12 0.690 -8.278 -2.038 1.00 0.24 H new ATOM 0 HB3 ALA A 12 0.068 -8.445 -3.697 1.00 0.24 H new ATOM 165 N GLU A 13 0.737 -6.396 -5.706 1.00 0.24 N ATOM 166 CA GLU A 13 0.998 -6.149 -7.134 1.00 0.28 C ATOM 167 C GLU A 13 1.762 -4.864 -7.293 1.00 0.25 C ATOM 168 O GLU A 13 2.836 -4.819 -7.905 1.00 0.33 O ATOM 169 CB GLU A 13 -0.298 -6.016 -7.911 1.00 0.44 C ATOM 170 CG GLU A 13 -1.226 -7.181 -7.791 1.00 0.53 C ATOM 171 CD GLU A 13 -0.649 -8.454 -8.340 1.00 1.02 C ATOM 172 OE1 GLU A 13 -0.615 -8.614 -9.582 1.00 1.23 O ATOM 173 OE2 GLU A 13 -0.219 -9.321 -7.563 1.00 1.46 O ATOM 0 H GLU A 13 -0.252 -6.426 -5.460 1.00 0.24 H new ATOM 0 HA GLU A 13 1.569 -6.994 -7.518 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -0.818 -5.120 -7.572 1.00 0.44 H new ATOM 0 HB3 GLU A 13 -0.060 -5.867 -8.964 1.00 0.44 H new ATOM 0 HG2 GLU A 13 -1.481 -7.328 -6.741 1.00 0.53 H new ATOM 0 HG3 GLU A 13 -2.154 -6.954 -8.316 1.00 0.53 H new ATOM 180 N ILE A 14 1.203 -3.846 -6.703 1.00 0.23 N ATOM 181 CA ILE A 14 1.729 -2.512 -6.721 1.00 0.25 C ATOM 182 C ILE A 14 3.179 -2.503 -6.213 1.00 0.22 C ATOM 183 O ILE A 14 4.084 -1.980 -6.862 1.00 0.22 O ATOM 184 CB ILE A 14 0.850 -1.630 -5.823 1.00 0.30 C ATOM 185 CG1 ILE A 14 -0.554 -1.545 -6.410 1.00 0.33 C ATOM 186 CG2 ILE A 14 1.452 -0.249 -5.658 1.00 0.36 C ATOM 187 CD1 ILE A 14 -1.568 -0.969 -5.463 1.00 0.41 C ATOM 0 H ILE A 14 0.334 -3.927 -6.175 1.00 0.23 H new ATOM 0 HA ILE A 14 1.724 -2.128 -7.741 1.00 0.25 H new ATOM 0 HB ILE A 14 0.794 -2.081 -4.832 1.00 0.30 H new ATOM 0 HG12 ILE A 14 -0.525 -0.935 -7.313 1.00 0.33 H new ATOM 0 HG13 ILE A 14 -0.875 -2.543 -6.709 1.00 0.33 H new ATOM 0 HG21 ILE A 14 0.809 0.354 -5.017 1.00 0.36 H new ATOM 0 HG22 ILE A 14 2.439 -0.334 -5.204 1.00 0.36 H new ATOM 0 HG23 ILE A 14 1.542 0.228 -6.634 1.00 0.36 H new ATOM 0 HD11 ILE A 14 -2.543 -0.939 -5.948 1.00 0.41 H new ATOM 0 HD12 ILE A 14 -1.626 -1.591 -4.570 1.00 0.41 H new ATOM 0 HD13 ILE A 14 -1.271 0.042 -5.183 1.00 0.41 H new ATOM 199 N VAL A 15 3.378 -3.086 -5.053 1.00 0.21 N ATOM 200 CA VAL A 15 4.683 -3.178 -4.427 1.00 0.19 C ATOM 201 C VAL A 15 5.654 -3.991 -5.278 1.00 0.18 C ATOM 202 O VAL A 15 6.825 -3.647 -5.375 1.00 0.22 O ATOM 203 CB VAL A 15 4.576 -3.774 -2.997 1.00 0.22 C ATOM 204 CG1 VAL A 15 5.939 -3.985 -2.358 1.00 0.23 C ATOM 205 CG2 VAL A 15 3.750 -2.869 -2.130 1.00 0.29 C ATOM 0 H VAL A 15 2.630 -3.516 -4.508 1.00 0.21 H new ATOM 0 HA VAL A 15 5.078 -2.165 -4.346 1.00 0.19 H new ATOM 0 HB VAL A 15 4.098 -4.750 -3.086 1.00 0.22 H new ATOM 0 HG11 VAL A 15 5.812 -4.403 -1.359 1.00 0.23 H new ATOM 0 HG12 VAL A 15 6.524 -4.673 -2.968 1.00 0.23 H new ATOM 0 HG13 VAL A 15 6.460 -3.030 -2.288 1.00 0.23 H new ATOM 0 HG21 VAL A 15 3.678 -3.291 -1.128 1.00 0.29 H new ATOM 0 HG22 VAL A 15 4.220 -1.887 -2.077 1.00 0.29 H new ATOM 0 HG23 VAL A 15 2.751 -2.770 -2.555 1.00 0.29 H new ATOM 215 N ASN A 16 5.171 -5.033 -5.911 1.00 0.17 N ATOM 216 CA ASN A 16 6.024 -5.858 -6.758 1.00 0.19 C ATOM 217 C ASN A 16 6.524 -5.040 -7.922 1.00 0.22 C ATOM 218 O ASN A 16 7.673 -5.146 -8.325 1.00 0.27 O ATOM 219 CB ASN A 16 5.274 -7.041 -7.318 1.00 0.23 C ATOM 220 CG ASN A 16 6.212 -8.129 -7.833 1.00 0.31 C ATOM 221 OD1 ASN A 16 5.958 -8.738 -8.873 1.00 0.64 O ATOM 222 ND2 ASN A 16 7.219 -8.467 -7.053 1.00 0.29 N ATOM 0 H ASN A 16 4.198 -5.335 -5.862 1.00 0.17 H new ATOM 0 HA ASN A 16 6.849 -6.214 -6.140 1.00 0.19 H new ATOM 0 HB2 ASN A 16 4.627 -7.457 -6.546 1.00 0.23 H new ATOM 0 HB3 ASN A 16 4.627 -6.708 -8.130 1.00 0.23 H new ATOM 0 HD21 ASN A 16 7.816 -9.255 -7.304 1.00 0.29 H new ATOM 0 HD22 ASN A 16 7.401 -7.941 -6.198 1.00 0.29 H new ATOM 229 N GLU A 17 5.646 -4.224 -8.433 1.00 0.23 N ATOM 230 CA GLU A 17 5.917 -3.357 -9.543 1.00 0.29 C ATOM 231 C GLU A 17 6.848 -2.195 -9.138 1.00 0.30 C ATOM 232 O GLU A 17 7.985 -2.113 -9.579 1.00 0.44 O ATOM 233 CB GLU A 17 4.577 -2.818 -10.055 1.00 0.38 C ATOM 234 CG GLU A 17 4.661 -1.842 -11.201 1.00 0.63 C ATOM 235 CD GLU A 17 5.255 -2.444 -12.437 1.00 1.21 C ATOM 236 OE1 GLU A 17 4.499 -3.017 -13.241 1.00 1.48 O ATOM 237 OE2 GLU A 17 6.484 -2.341 -12.637 1.00 2.00 O ATOM 0 H GLU A 17 4.694 -4.142 -8.077 1.00 0.23 H new ATOM 0 HA GLU A 17 6.430 -3.915 -10.326 1.00 0.29 H new ATOM 0 HB2 GLU A 17 3.961 -3.662 -10.365 1.00 0.38 H new ATOM 0 HB3 GLU A 17 4.060 -2.334 -9.226 1.00 0.38 H new ATOM 0 HG2 GLU A 17 3.662 -1.470 -11.428 1.00 0.63 H new ATOM 0 HG3 GLU A 17 5.260 -0.983 -10.897 1.00 0.63 H new ATOM 244 N ILE A 18 6.367 -1.361 -8.252 1.00 0.23 N ATOM 245 CA ILE A 18 7.039 -0.110 -7.903 1.00 0.25 C ATOM 246 C ILE A 18 8.228 -0.330 -6.971 1.00 0.25 C ATOM 247 O ILE A 18 9.336 0.116 -7.249 1.00 0.28 O ATOM 248 CB ILE A 18 6.022 0.848 -7.240 1.00 0.25 C ATOM 249 CG1 ILE A 18 4.860 1.082 -8.193 1.00 0.27 C ATOM 250 CG2 ILE A 18 6.687 2.174 -6.899 1.00 0.28 C ATOM 251 CD1 ILE A 18 3.711 1.820 -7.596 1.00 0.28 C ATOM 0 H ILE A 18 5.497 -1.520 -7.744 1.00 0.23 H new ATOM 0 HA ILE A 18 7.428 0.327 -8.823 1.00 0.25 H new ATOM 0 HB ILE A 18 5.655 0.398 -6.317 1.00 0.25 H new ATOM 0 HG12 ILE A 18 5.222 1.637 -9.058 1.00 0.27 H new ATOM 0 HG13 ILE A 18 4.506 0.118 -8.558 1.00 0.27 H new ATOM 0 HG21 ILE A 18 5.958 2.837 -6.433 1.00 0.28 H new ATOM 0 HG22 ILE A 18 7.513 2.000 -6.209 1.00 0.28 H new ATOM 0 HG23 ILE A 18 7.067 2.635 -7.810 1.00 0.28 H new ATOM 0 HD11 ILE A 18 2.929 1.942 -8.345 1.00 0.28 H new ATOM 0 HD12 ILE A 18 3.318 1.258 -6.749 1.00 0.28 H new ATOM 0 HD13 ILE A 18 4.045 2.801 -7.257 1.00 0.28 H new ATOM 263 N ALA A 19 8.002 -1.014 -5.879 1.00 0.23 N ATOM 264 CA ALA A 19 9.046 -1.231 -4.893 1.00 0.26 C ATOM 265 C ALA A 19 9.999 -2.321 -5.361 1.00 0.26 C ATOM 266 O ALA A 19 11.178 -2.324 -5.001 1.00 0.34 O ATOM 267 CB ALA A 19 8.421 -1.655 -3.585 1.00 0.28 C ATOM 0 H ALA A 19 7.103 -1.434 -5.644 1.00 0.23 H new ATOM 0 HA ALA A 19 9.601 -0.302 -4.761 1.00 0.26 H new ATOM 0 HB1 ALA A 19 9.203 -1.818 -2.844 1.00 0.28 H new ATOM 0 HB2 ALA A 19 7.746 -0.874 -3.234 1.00 0.28 H new ATOM 0 HB3 ALA A 19 7.862 -2.579 -3.732 1.00 0.28 H new ATOM 273 N GLY A 20 9.460 -3.239 -6.151 1.00 0.23 N ATOM 274 CA GLY A 20 10.202 -4.373 -6.644 1.00 0.26 C ATOM 275 C GLY A 20 10.384 -5.398 -5.564 1.00 0.29 C ATOM 276 O GLY A 20 11.463 -5.990 -5.423 1.00 0.46 O ATOM 0 H GLY A 20 8.490 -3.211 -6.465 1.00 0.23 H new ATOM 0 HA2 GLY A 20 9.677 -4.818 -7.489 1.00 0.26 H new ATOM 0 HA3 GLY A 20 11.175 -4.046 -7.010 1.00 0.26 H new ATOM 280 N ILE A 21 9.345 -5.588 -4.783 1.00 0.27 N ATOM 281 CA ILE A 21 9.375 -6.514 -3.675 1.00 0.30 C ATOM 282 C ILE A 21 8.342 -7.611 -3.910 1.00 0.28 C ATOM 283 O ILE A 21 7.263 -7.319 -4.417 1.00 0.28 O ATOM 284 CB ILE A 21 9.073 -5.782 -2.323 1.00 0.32 C ATOM 285 CG1 ILE A 21 10.082 -4.644 -2.072 1.00 0.37 C ATOM 286 CG2 ILE A 21 9.059 -6.753 -1.146 1.00 0.36 C ATOM 287 CD1 ILE A 21 11.528 -5.093 -2.028 1.00 0.42 C ATOM 0 H ILE A 21 8.455 -5.104 -4.899 1.00 0.27 H new ATOM 0 HA ILE A 21 10.372 -6.949 -3.610 1.00 0.30 H new ATOM 0 HB ILE A 21 8.077 -5.348 -2.408 1.00 0.32 H new ATOM 0 HG12 ILE A 21 9.970 -3.895 -2.856 1.00 0.37 H new ATOM 0 HG13 ILE A 21 9.836 -4.157 -1.128 1.00 0.37 H new ATOM 0 HG21 ILE A 21 8.846 -6.207 -0.227 1.00 0.36 H new ATOM 0 HG22 ILE A 21 8.289 -7.508 -1.306 1.00 0.36 H new ATOM 0 HG23 ILE A 21 10.031 -7.238 -1.063 1.00 0.36 H new ATOM 0 HD11 ILE A 21 12.171 -4.232 -1.847 1.00 0.42 H new ATOM 0 HD12 ILE A 21 11.659 -5.819 -1.225 1.00 0.42 H new ATOM 0 HD13 ILE A 21 11.795 -5.552 -2.980 1.00 0.42 H new ATOM 299 N PRO A 22 8.709 -8.885 -3.643 1.00 0.31 N ATOM 300 CA PRO A 22 7.834 -10.052 -3.713 1.00 0.34 C ATOM 301 C PRO A 22 6.403 -9.804 -3.282 1.00 0.30 C ATOM 302 O PRO A 22 6.137 -9.394 -2.146 1.00 0.28 O ATOM 303 CB PRO A 22 8.502 -11.050 -2.742 1.00 0.39 C ATOM 304 CG PRO A 22 9.789 -10.406 -2.320 1.00 0.41 C ATOM 305 CD PRO A 22 10.051 -9.321 -3.311 1.00 0.36 C ATOM 0 HA PRO A 22 7.740 -10.392 -4.744 1.00 0.34 H new ATOM 0 HB2 PRO A 22 7.862 -11.247 -1.882 1.00 0.39 H new ATOM 0 HB3 PRO A 22 8.685 -12.008 -3.229 1.00 0.39 H new ATOM 0 HG2 PRO A 22 9.710 -10.002 -1.311 1.00 0.41 H new ATOM 0 HG3 PRO A 22 10.603 -11.131 -2.311 1.00 0.41 H new ATOM 0 HD2 PRO A 22 10.648 -8.515 -2.885 1.00 0.36 H new ATOM 0 HD3 PRO A 22 10.589 -9.688 -4.185 1.00 0.36 H new ATOM 313 N VAL A 23 5.498 -10.102 -4.207 1.00 0.31 N ATOM 314 CA VAL A 23 4.047 -10.050 -4.015 1.00 0.29 C ATOM 315 C VAL A 23 3.706 -10.862 -2.790 1.00 0.29 C ATOM 316 O VAL A 23 2.919 -10.466 -1.929 1.00 0.42 O ATOM 317 CB VAL A 23 3.352 -10.746 -5.237 1.00 0.36 C ATOM 318 CG1 VAL A 23 1.853 -10.852 -5.065 1.00 0.69 C ATOM 319 CG2 VAL A 23 3.669 -10.034 -6.521 1.00 0.41 C ATOM 0 H VAL A 23 5.761 -10.398 -5.147 1.00 0.31 H new ATOM 0 HA VAL A 23 3.720 -9.015 -3.915 1.00 0.29 H new ATOM 0 HB VAL A 23 3.754 -11.758 -5.282 1.00 0.36 H new ATOM 0 HG11 VAL A 23 1.420 -11.341 -5.938 1.00 0.69 H new ATOM 0 HG12 VAL A 23 1.630 -11.437 -4.173 1.00 0.69 H new ATOM 0 HG13 VAL A 23 1.427 -9.854 -4.960 1.00 0.69 H new ATOM 0 HG21 VAL A 23 3.173 -10.540 -7.350 1.00 0.41 H new ATOM 0 HG22 VAL A 23 3.318 -9.004 -6.462 1.00 0.41 H new ATOM 0 HG23 VAL A 23 4.747 -10.041 -6.684 1.00 0.41 H new ATOM 329 N GLU A 24 4.352 -11.978 -2.715 1.00 0.31 N ATOM 330 CA GLU A 24 4.089 -12.943 -1.704 1.00 0.36 C ATOM 331 C GLU A 24 4.653 -12.563 -0.341 1.00 0.35 C ATOM 332 O GLU A 24 4.154 -13.015 0.684 1.00 0.48 O ATOM 333 CB GLU A 24 4.525 -14.332 -2.139 1.00 0.55 C ATOM 334 CG GLU A 24 5.978 -14.420 -2.545 1.00 1.41 C ATOM 335 CD GLU A 24 6.341 -15.785 -3.034 1.00 1.82 C ATOM 336 OE1 GLU A 24 6.036 -16.121 -4.199 1.00 2.01 O ATOM 337 OE2 GLU A 24 6.932 -16.562 -2.267 1.00 2.34 O ATOM 0 H GLU A 24 5.089 -12.248 -3.366 1.00 0.31 H new ATOM 0 HA GLU A 24 3.007 -12.961 -1.572 1.00 0.36 H new ATOM 0 HB2 GLU A 24 4.343 -15.031 -1.323 1.00 0.55 H new ATOM 0 HB3 GLU A 24 3.904 -14.651 -2.976 1.00 0.55 H new ATOM 0 HG2 GLU A 24 6.181 -13.689 -3.328 1.00 1.41 H new ATOM 0 HG3 GLU A 24 6.608 -14.160 -1.695 1.00 1.41 H new ATOM 344 N ASP A 25 5.650 -11.700 -0.309 1.00 0.30 N ATOM 345 CA ASP A 25 6.231 -11.320 0.971 1.00 0.32 C ATOM 346 C ASP A 25 5.387 -10.235 1.605 1.00 0.29 C ATOM 347 O ASP A 25 5.436 -10.006 2.807 1.00 0.32 O ATOM 348 CB ASP A 25 7.690 -10.873 0.844 1.00 0.38 C ATOM 349 CG ASP A 25 8.324 -10.677 2.202 1.00 0.46 C ATOM 350 OD1 ASP A 25 8.220 -11.597 3.038 1.00 0.69 O ATOM 351 OD2 ASP A 25 8.947 -9.635 2.458 1.00 0.53 O ATOM 0 H ASP A 25 6.068 -11.257 -1.128 1.00 0.30 H new ATOM 0 HA ASP A 25 6.235 -12.202 1.612 1.00 0.32 H new ATOM 0 HB2 ASP A 25 8.253 -11.618 0.281 1.00 0.38 H new ATOM 0 HB3 ASP A 25 7.740 -9.942 0.279 1.00 0.38 H new ATOM 356 N VAL A 26 4.555 -9.650 0.783 1.00 0.27 N ATOM 357 CA VAL A 26 3.642 -8.593 1.141 1.00 0.27 C ATOM 358 C VAL A 26 2.413 -9.171 1.865 1.00 0.29 C ATOM 359 O VAL A 26 1.384 -9.501 1.271 1.00 0.37 O ATOM 360 CB VAL A 26 3.249 -7.758 -0.128 1.00 0.29 C ATOM 361 CG1 VAL A 26 2.112 -6.799 0.145 1.00 0.40 C ATOM 362 CG2 VAL A 26 4.451 -6.964 -0.604 1.00 0.38 C ATOM 0 H VAL A 26 4.492 -9.909 -0.201 1.00 0.27 H new ATOM 0 HA VAL A 26 4.134 -7.911 1.835 1.00 0.27 H new ATOM 0 HB VAL A 26 2.921 -8.464 -0.891 1.00 0.29 H new ATOM 0 HG11 VAL A 26 1.877 -6.245 -0.764 1.00 0.40 H new ATOM 0 HG12 VAL A 26 1.233 -7.358 0.466 1.00 0.40 H new ATOM 0 HG13 VAL A 26 2.405 -6.102 0.930 1.00 0.40 H new ATOM 0 HG21 VAL A 26 4.178 -6.384 -1.486 1.00 0.38 H new ATOM 0 HG22 VAL A 26 4.778 -6.289 0.187 1.00 0.38 H new ATOM 0 HG23 VAL A 26 5.262 -7.647 -0.856 1.00 0.38 H new ATOM 372 N LYS A 27 2.628 -9.447 3.115 1.00 0.33 N ATOM 373 CA LYS A 27 1.631 -9.881 4.035 1.00 0.38 C ATOM 374 C LYS A 27 1.515 -8.814 5.086 1.00 0.43 C ATOM 375 O LYS A 27 2.401 -7.987 5.180 1.00 0.98 O ATOM 376 CB LYS A 27 2.001 -11.231 4.619 1.00 0.57 C ATOM 377 CG LYS A 27 3.490 -11.467 4.756 1.00 0.47 C ATOM 378 CD LYS A 27 3.788 -12.867 5.244 1.00 0.96 C ATOM 379 CE LYS A 27 5.282 -13.094 5.375 1.00 1.16 C ATOM 380 NZ LYS A 27 5.991 -13.008 4.080 1.00 1.67 N ATOM 0 H LYS A 27 3.553 -9.370 3.539 1.00 0.33 H new ATOM 0 HA LYS A 27 0.666 -10.020 3.547 1.00 0.38 H new ATOM 0 HB2 LYS A 27 1.538 -11.327 5.601 1.00 0.57 H new ATOM 0 HB3 LYS A 27 1.578 -12.014 3.989 1.00 0.57 H new ATOM 0 HG2 LYS A 27 3.975 -11.306 3.793 1.00 0.47 H new ATOM 0 HG3 LYS A 27 3.912 -10.741 5.451 1.00 0.47 H new ATOM 0 HD2 LYS A 27 3.307 -13.029 6.208 1.00 0.96 H new ATOM 0 HD3 LYS A 27 3.366 -13.595 4.551 1.00 0.96 H new ATOM 0 HE2 LYS A 27 5.698 -12.356 6.061 1.00 1.16 H new ATOM 0 HE3 LYS A 27 5.458 -14.075 5.816 1.00 1.16 H new ATOM 0 HZ1 LYS A 27 6.562 -13.866 3.939 1.00 1.67 H new ATOM 0 HZ2 LYS A 27 5.298 -12.923 3.310 1.00 1.67 H new ATOM 0 HZ3 LYS A 27 6.613 -12.174 4.079 1.00 1.67 H new ATOM 394 N LEU A 28 0.517 -8.876 5.934 1.00 0.37 N ATOM 395 CA LEU A 28 0.137 -7.717 6.779 1.00 0.37 C ATOM 396 C LEU A 28 1.066 -7.400 7.950 1.00 0.41 C ATOM 397 O LEU A 28 0.788 -6.520 8.760 1.00 0.55 O ATOM 398 CB LEU A 28 -1.319 -7.748 7.221 1.00 0.51 C ATOM 399 CG LEU A 28 -2.391 -7.551 6.144 1.00 0.47 C ATOM 400 CD1 LEU A 28 -2.539 -8.767 5.257 1.00 1.08 C ATOM 401 CD2 LEU A 28 -3.714 -7.181 6.777 1.00 0.99 C ATOM 0 H LEU A 28 -0.060 -9.706 6.074 1.00 0.37 H new ATOM 0 HA LEU A 28 0.267 -6.880 6.093 1.00 0.37 H new ATOM 0 HB2 LEU A 28 -1.503 -8.707 7.706 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -1.457 -6.976 7.978 1.00 0.51 H new ATOM 0 HG LEU A 28 -2.065 -6.730 5.506 1.00 0.47 H new ATOM 0 HD11 LEU A 28 -3.310 -8.580 4.509 1.00 1.08 H new ATOM 0 HD12 LEU A 28 -1.592 -8.971 4.758 1.00 1.08 H new ATOM 0 HD13 LEU A 28 -2.822 -9.627 5.863 1.00 1.08 H new ATOM 0 HD21 LEU A 28 -4.464 -7.045 5.998 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -4.030 -7.977 7.451 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -3.602 -6.254 7.339 1.00 0.99 H new ATOM 413 N ASP A 29 2.182 -8.039 7.973 1.00 0.41 N ATOM 414 CA ASP A 29 3.198 -7.827 8.993 1.00 0.51 C ATOM 415 C ASP A 29 4.261 -6.871 8.443 1.00 0.45 C ATOM 416 O ASP A 29 5.156 -6.412 9.140 1.00 0.63 O ATOM 417 CB ASP A 29 3.829 -9.183 9.336 1.00 0.66 C ATOM 418 CG ASP A 29 5.003 -9.090 10.279 1.00 1.43 C ATOM 419 OD1 ASP A 29 4.789 -8.855 11.495 1.00 1.81 O ATOM 420 OD2 ASP A 29 6.155 -9.223 9.823 1.00 2.11 O ATOM 0 H ASP A 29 2.438 -8.741 7.279 1.00 0.41 H new ATOM 0 HA ASP A 29 2.761 -7.392 9.892 1.00 0.51 H new ATOM 0 HB2 ASP A 29 3.068 -9.825 9.781 1.00 0.66 H new ATOM 0 HB3 ASP A 29 4.153 -9.665 8.414 1.00 0.66 H new ATOM 425 N LYS A 30 4.083 -6.513 7.204 1.00 0.31 N ATOM 426 CA LYS A 30 5.062 -5.791 6.466 1.00 0.30 C ATOM 427 C LYS A 30 4.784 -4.318 6.403 1.00 0.28 C ATOM 428 O LYS A 30 3.712 -3.886 5.951 1.00 0.35 O ATOM 429 CB LYS A 30 5.091 -6.346 5.059 1.00 0.33 C ATOM 430 CG LYS A 30 5.543 -7.791 4.982 1.00 0.37 C ATOM 431 CD LYS A 30 7.007 -7.954 5.321 1.00 0.38 C ATOM 432 CE LYS A 30 7.382 -9.421 5.403 1.00 0.48 C ATOM 433 NZ LYS A 30 8.833 -9.632 5.423 1.00 1.02 N ATOM 0 H LYS A 30 3.236 -6.721 6.675 1.00 0.31 H new ATOM 0 HA LYS A 30 6.019 -5.911 6.974 1.00 0.30 H new ATOM 0 HB2 LYS A 30 4.095 -6.263 4.625 1.00 0.33 H new ATOM 0 HB3 LYS A 30 5.756 -5.734 4.450 1.00 0.33 H new ATOM 0 HG2 LYS A 30 4.945 -8.393 5.666 1.00 0.37 H new ATOM 0 HG3 LYS A 30 5.360 -8.173 3.978 1.00 0.37 H new ATOM 0 HD2 LYS A 30 7.617 -7.460 4.565 1.00 0.38 H new ATOM 0 HD3 LYS A 30 7.221 -7.466 6.272 1.00 0.38 H new ATOM 0 HE2 LYS A 30 6.943 -9.855 6.302 1.00 0.48 H new ATOM 0 HE3 LYS A 30 6.953 -9.950 4.552 1.00 0.48 H new ATOM 0 HZ1 LYS A 30 9.048 -10.521 5.918 1.00 1.02 H new ATOM 0 HZ2 LYS A 30 9.190 -9.684 4.447 1.00 1.02 H new ATOM 0 HZ3 LYS A 30 9.292 -8.841 5.917 1.00 1.02 H new ATOM 447 N SER A 31 5.713 -3.555 6.867 1.00 0.26 N ATOM 448 CA SER A 31 5.678 -2.154 6.666 1.00 0.28 C ATOM 449 C SER A 31 6.533 -1.900 5.438 1.00 0.43 C ATOM 450 O SER A 31 7.713 -2.298 5.407 1.00 1.05 O ATOM 451 CB SER A 31 6.204 -1.417 7.909 1.00 0.28 C ATOM 452 OG SER A 31 6.147 0.004 7.787 1.00 1.16 O ATOM 0 H SER A 31 6.518 -3.889 7.397 1.00 0.26 H new ATOM 0 HA SER A 31 4.666 -1.781 6.512 1.00 0.28 H new ATOM 0 HB2 SER A 31 5.623 -1.724 8.778 1.00 0.28 H new ATOM 0 HB3 SER A 31 7.235 -1.718 8.093 1.00 0.28 H new ATOM 0 HG SER A 31 5.348 0.257 7.278 1.00 1.16 H new ATOM 458 N PHE A 32 5.889 -1.399 4.397 1.00 0.26 N ATOM 459 CA PHE A 32 6.509 -1.069 3.100 1.00 0.25 C ATOM 460 C PHE A 32 7.954 -0.533 3.220 1.00 0.26 C ATOM 461 O PHE A 32 8.913 -1.274 2.982 1.00 0.32 O ATOM 462 CB PHE A 32 5.663 -0.055 2.344 1.00 0.32 C ATOM 463 CG PHE A 32 4.251 -0.462 2.087 1.00 0.26 C ATOM 464 CD1 PHE A 32 3.940 -1.286 1.033 1.00 0.33 C ATOM 465 CD2 PHE A 32 3.229 0.001 2.890 1.00 0.26 C ATOM 466 CE1 PHE A 32 2.634 -1.636 0.775 1.00 0.36 C ATOM 467 CE2 PHE A 32 1.925 -0.350 2.640 1.00 0.28 C ATOM 468 CZ PHE A 32 1.628 -1.167 1.581 1.00 0.32 C ATOM 0 H PHE A 32 4.889 -1.200 4.420 1.00 0.26 H new ATOM 0 HA PHE A 32 6.559 -2.010 2.552 1.00 0.25 H new ATOM 0 HB2 PHE A 32 5.657 0.879 2.906 1.00 0.32 H new ATOM 0 HB3 PHE A 32 6.143 0.152 1.388 1.00 0.32 H new ATOM 0 HD1 PHE A 32 4.729 -1.664 0.400 1.00 0.33 H new ATOM 0 HD2 PHE A 32 3.457 0.647 3.725 1.00 0.26 H new ATOM 0 HE1 PHE A 32 2.402 -2.279 -0.061 1.00 0.36 H new ATOM 0 HE2 PHE A 32 1.135 0.018 3.277 1.00 0.28 H new ATOM 0 HZ PHE A 32 0.603 -1.441 1.381 1.00 0.32 H new ATOM 478 N THR A 33 8.119 0.704 3.608 1.00 0.27 N ATOM 479 CA THR A 33 9.442 1.293 3.765 1.00 0.31 C ATOM 480 C THR A 33 10.069 1.002 5.127 1.00 0.33 C ATOM 481 O THR A 33 10.615 1.886 5.777 1.00 0.47 O ATOM 482 CB THR A 33 9.389 2.792 3.506 1.00 0.37 C ATOM 483 OG1 THR A 33 8.056 3.253 3.713 1.00 0.47 O ATOM 484 CG2 THR A 33 9.810 3.088 2.101 1.00 0.39 C ATOM 0 H THR A 33 7.350 1.337 3.826 1.00 0.27 H new ATOM 0 HA THR A 33 10.086 0.821 3.023 1.00 0.31 H new ATOM 0 HB THR A 33 10.068 3.301 4.190 1.00 0.37 H new ATOM 0 HG1 THR A 33 8.077 4.119 4.171 1.00 0.47 H new ATOM 0 HG21 THR A 33 9.768 4.163 1.927 1.00 0.39 H new ATOM 0 HG22 THR A 33 10.829 2.735 1.944 1.00 0.39 H new ATOM 0 HG23 THR A 33 9.140 2.582 1.406 1.00 0.39 H new ATOM 492 N ASP A 34 10.031 -0.246 5.512 1.00 0.34 N ATOM 493 CA ASP A 34 10.593 -0.685 6.776 1.00 0.39 C ATOM 494 C ASP A 34 11.092 -2.102 6.674 1.00 0.42 C ATOM 495 O ASP A 34 12.239 -2.398 7.012 1.00 0.57 O ATOM 496 CB ASP A 34 9.545 -0.597 7.881 1.00 0.43 C ATOM 497 CG ASP A 34 9.973 -1.280 9.173 1.00 0.59 C ATOM 498 OD1 ASP A 34 10.609 -0.624 10.022 1.00 0.72 O ATOM 499 OD2 ASP A 34 9.682 -2.501 9.358 1.00 0.73 O ATOM 0 H ASP A 34 9.610 -0.994 4.961 1.00 0.34 H new ATOM 0 HA ASP A 34 11.430 -0.030 7.018 1.00 0.39 H new ATOM 0 HB2 ASP A 34 9.331 0.452 8.086 1.00 0.43 H new ATOM 0 HB3 ASP A 34 8.617 -1.049 7.529 1.00 0.43 H new ATOM 504 N ASP A 35 10.231 -2.979 6.222 1.00 0.36 N ATOM 505 CA ASP A 35 10.570 -4.385 6.139 1.00 0.43 C ATOM 506 C ASP A 35 10.840 -4.758 4.707 1.00 0.44 C ATOM 507 O ASP A 35 11.898 -5.277 4.377 1.00 0.58 O ATOM 508 CB ASP A 35 9.423 -5.236 6.655 1.00 0.48 C ATOM 509 CG ASP A 35 9.879 -6.614 7.032 1.00 0.95 C ATOM 510 OD1 ASP A 35 10.075 -7.454 6.152 1.00 1.34 O ATOM 511 OD2 ASP A 35 10.045 -6.870 8.241 1.00 1.46 O ATOM 0 H ASP A 35 9.289 -2.748 5.905 1.00 0.36 H new ATOM 0 HA ASP A 35 11.457 -4.563 6.747 1.00 0.43 H new ATOM 0 HB2 ASP A 35 8.972 -4.752 7.522 1.00 0.48 H new ATOM 0 HB3 ASP A 35 8.649 -5.305 5.891 1.00 0.48 H new ATOM 516 N LEU A 36 9.867 -4.470 3.855 1.00 0.36 N ATOM 517 CA LEU A 36 9.957 -4.762 2.429 1.00 0.39 C ATOM 518 C LEU A 36 11.103 -3.971 1.828 1.00 0.46 C ATOM 519 O LEU A 36 11.952 -4.512 1.118 1.00 0.58 O ATOM 520 CB LEU A 36 8.645 -4.354 1.744 1.00 0.35 C ATOM 521 CG LEU A 36 7.368 -5.031 2.254 1.00 0.33 C ATOM 522 CD1 LEU A 36 6.150 -4.438 1.574 1.00 0.35 C ATOM 523 CD2 LEU A 36 7.424 -6.530 2.015 1.00 0.34 C ATOM 0 H LEU A 36 8.991 -4.027 4.132 1.00 0.36 H new ATOM 0 HA LEU A 36 10.130 -5.828 2.283 1.00 0.39 H new ATOM 0 HB2 LEU A 36 8.525 -3.276 1.851 1.00 0.35 H new ATOM 0 HB3 LEU A 36 8.738 -4.561 0.678 1.00 0.35 H new ATOM 0 HG LEU A 36 7.292 -4.855 3.327 1.00 0.33 H new ATOM 0 HD11 LEU A 36 5.251 -4.929 1.946 1.00 0.35 H new ATOM 0 HD12 LEU A 36 6.097 -3.371 1.789 1.00 0.35 H new ATOM 0 HD13 LEU A 36 6.226 -4.588 0.497 1.00 0.35 H new ATOM 0 HD21 LEU A 36 6.508 -6.992 2.384 1.00 0.34 H new ATOM 0 HD22 LEU A 36 7.524 -6.725 0.947 1.00 0.34 H new ATOM 0 HD23 LEU A 36 8.280 -6.951 2.542 1.00 0.34 H new ATOM 535 N ASP A 37 11.107 -2.694 2.179 1.00 0.41 N ATOM 536 CA ASP A 37 12.062 -1.692 1.749 1.00 0.52 C ATOM 537 C ASP A 37 11.773 -1.288 0.331 1.00 0.63 C ATOM 538 O ASP A 37 12.250 -1.888 -0.633 1.00 0.85 O ATOM 539 CB ASP A 37 13.535 -2.085 1.950 1.00 0.75 C ATOM 540 CG ASP A 37 14.457 -0.896 1.805 1.00 0.91 C ATOM 541 OD1 ASP A 37 14.715 -0.217 2.833 1.00 1.02 O ATOM 542 OD2 ASP A 37 14.928 -0.600 0.684 1.00 1.14 O ATOM 0 H ASP A 37 10.402 -2.310 2.808 1.00 0.41 H new ATOM 0 HA ASP A 37 11.927 -0.832 2.404 1.00 0.52 H new ATOM 0 HB2 ASP A 37 13.662 -2.525 2.939 1.00 0.75 H new ATOM 0 HB3 ASP A 37 13.810 -2.849 1.223 1.00 0.75 H new ATOM 547 N VAL A 38 10.898 -0.327 0.217 1.00 0.56 N ATOM 548 CA VAL A 38 10.484 0.199 -1.049 1.00 0.80 C ATOM 549 C VAL A 38 11.542 1.196 -1.522 1.00 0.70 C ATOM 550 O VAL A 38 12.480 0.828 -2.227 1.00 0.96 O ATOM 551 CB VAL A 38 9.067 0.878 -0.916 1.00 1.06 C ATOM 552 CG1 VAL A 38 8.593 1.507 -2.225 1.00 0.89 C ATOM 553 CG2 VAL A 38 8.046 -0.141 -0.433 1.00 1.79 C ATOM 0 H VAL A 38 10.447 0.118 1.016 1.00 0.56 H new ATOM 0 HA VAL A 38 10.392 -0.600 -1.785 1.00 0.80 H new ATOM 0 HB VAL A 38 9.164 1.683 -0.187 1.00 1.06 H new ATOM 0 HG11 VAL A 38 7.613 1.960 -2.077 1.00 0.89 H new ATOM 0 HG12 VAL A 38 9.303 2.272 -2.539 1.00 0.89 H new ATOM 0 HG13 VAL A 38 8.525 0.738 -2.994 1.00 0.89 H new ATOM 0 HG21 VAL A 38 7.070 0.336 -0.344 1.00 1.79 H new ATOM 0 HG22 VAL A 38 7.985 -0.962 -1.148 1.00 1.79 H new ATOM 0 HG23 VAL A 38 8.351 -0.529 0.539 1.00 1.79 H new ATOM 563 N ASP A 39 11.390 2.416 -1.094 1.00 0.50 N ATOM 564 CA ASP A 39 12.256 3.538 -1.371 1.00 0.50 C ATOM 565 C ASP A 39 11.483 4.694 -0.850 1.00 0.53 C ATOM 566 O ASP A 39 10.307 4.535 -0.530 1.00 0.78 O ATOM 567 CB ASP A 39 12.496 3.766 -2.868 1.00 0.56 C ATOM 568 CG ASP A 39 13.565 4.803 -3.169 1.00 0.66 C ATOM 569 OD1 ASP A 39 14.766 4.485 -3.144 1.00 0.79 O ATOM 570 OD2 ASP A 39 13.201 5.973 -3.417 1.00 0.69 O ATOM 0 H ASP A 39 10.603 2.677 -0.500 1.00 0.50 H new ATOM 0 HA ASP A 39 13.240 3.385 -0.928 1.00 0.50 H new ATOM 0 HB2 ASP A 39 12.781 2.820 -3.328 1.00 0.56 H new ATOM 0 HB3 ASP A 39 11.560 4.077 -3.333 1.00 0.56 H new ATOM 575 N SER A 40 12.045 5.808 -0.855 1.00 0.59 N ATOM 576 CA SER A 40 11.448 6.947 -0.264 1.00 0.68 C ATOM 577 C SER A 40 10.606 7.649 -1.327 1.00 0.64 C ATOM 578 O SER A 40 9.546 8.200 -1.049 1.00 0.71 O ATOM 579 CB SER A 40 12.555 7.843 0.269 1.00 0.90 C ATOM 580 OG SER A 40 12.060 8.710 1.325 1.00 1.23 O ATOM 0 H SER A 40 12.958 5.982 -1.275 1.00 0.59 H new ATOM 0 HA SER A 40 10.796 6.681 0.568 1.00 0.68 H new ATOM 0 HB2 SER A 40 13.372 7.230 0.650 1.00 0.90 H new ATOM 0 HB3 SER A 40 12.961 8.447 -0.542 1.00 0.90 H new ATOM 585 N LEU A 41 11.059 7.552 -2.555 1.00 0.60 N ATOM 586 CA LEU A 41 10.385 8.177 -3.668 1.00 0.64 C ATOM 587 C LEU A 41 9.323 7.250 -4.208 1.00 0.54 C ATOM 588 O LEU A 41 8.172 7.647 -4.390 1.00 0.60 O ATOM 589 CB LEU A 41 11.372 8.560 -4.774 1.00 0.75 C ATOM 590 CG LEU A 41 12.488 9.533 -4.378 1.00 0.89 C ATOM 591 CD1 LEU A 41 13.380 9.831 -5.570 1.00 1.02 C ATOM 592 CD2 LEU A 41 11.908 10.818 -3.809 1.00 1.02 C ATOM 0 H LEU A 41 11.903 7.039 -2.810 1.00 0.60 H new ATOM 0 HA LEU A 41 9.915 9.094 -3.312 1.00 0.64 H new ATOM 0 HB2 LEU A 41 11.832 7.648 -5.154 1.00 0.75 H new ATOM 0 HB3 LEU A 41 10.810 9.000 -5.597 1.00 0.75 H new ATOM 0 HG LEU A 41 13.093 9.062 -3.603 1.00 0.89 H new ATOM 0 HD11 LEU A 41 14.167 10.523 -5.271 1.00 1.02 H new ATOM 0 HD12 LEU A 41 13.829 8.905 -5.929 1.00 1.02 H new ATOM 0 HD13 LEU A 41 12.786 10.279 -6.366 1.00 1.02 H new ATOM 0 HD21 LEU A 41 12.719 11.493 -3.535 1.00 1.02 H new ATOM 0 HD22 LEU A 41 11.276 11.295 -4.558 1.00 1.02 H new ATOM 0 HD23 LEU A 41 11.313 10.588 -2.925 1.00 1.02 H new ATOM 604 N SER A 42 9.692 5.973 -4.371 1.00 0.43 N ATOM 605 CA SER A 42 8.814 4.973 -4.939 1.00 0.38 C ATOM 606 C SER A 42 7.603 4.758 -4.035 1.00 0.30 C ATOM 607 O SER A 42 6.548 4.322 -4.479 1.00 0.33 O ATOM 608 CB SER A 42 9.600 3.686 -5.117 1.00 0.39 C ATOM 609 OG SER A 42 10.815 3.955 -5.788 1.00 1.02 O ATOM 0 H SER A 42 10.611 5.616 -4.109 1.00 0.43 H new ATOM 0 HA SER A 42 8.444 5.305 -5.909 1.00 0.38 H new ATOM 0 HB2 SER A 42 9.803 3.236 -4.145 1.00 0.39 H new ATOM 0 HB3 SER A 42 9.012 2.966 -5.686 1.00 0.39 H new ATOM 0 HG SER A 42 11.319 3.122 -5.899 1.00 1.02 H new ATOM 615 N MET A 43 7.776 5.116 -2.773 1.00 0.26 N ATOM 616 CA MET A 43 6.729 5.075 -1.785 1.00 0.26 C ATOM 617 C MET A 43 5.520 5.878 -2.249 1.00 0.25 C ATOM 618 O MET A 43 4.393 5.410 -2.189 1.00 0.26 O ATOM 619 CB MET A 43 7.261 5.659 -0.478 1.00 0.35 C ATOM 620 CG MET A 43 6.221 5.766 0.612 1.00 0.48 C ATOM 621 SD MET A 43 5.249 4.262 0.777 1.00 0.55 S ATOM 622 CE MET A 43 6.527 3.046 0.935 1.00 0.52 C ATOM 0 H MET A 43 8.668 5.449 -2.407 1.00 0.26 H new ATOM 0 HA MET A 43 6.418 4.041 -1.636 1.00 0.26 H new ATOM 0 HB2 MET A 43 8.084 5.038 -0.122 1.00 0.35 H new ATOM 0 HB3 MET A 43 7.671 6.650 -0.674 1.00 0.35 H new ATOM 0 HG2 MET A 43 6.713 5.984 1.560 1.00 0.48 H new ATOM 0 HG3 MET A 43 5.557 6.603 0.397 1.00 0.48 H new ATOM 0 HE1 MET A 43 6.402 2.285 0.165 1.00 0.52 H new ATOM 0 HE2 MET A 43 7.500 3.523 0.819 1.00 0.52 H new ATOM 0 HE3 MET A 43 6.467 2.581 1.919 1.00 0.52 H new ATOM 632 N VAL A 44 5.781 7.044 -2.809 1.00 0.29 N ATOM 633 CA VAL A 44 4.739 7.948 -3.205 1.00 0.33 C ATOM 634 C VAL A 44 3.973 7.402 -4.410 1.00 0.26 C ATOM 635 O VAL A 44 2.781 7.660 -4.560 1.00 0.28 O ATOM 636 CB VAL A 44 5.291 9.382 -3.465 1.00 0.47 C ATOM 637 CG1 VAL A 44 4.177 10.366 -3.814 1.00 0.55 C ATOM 638 CG2 VAL A 44 6.066 9.869 -2.242 1.00 0.56 C ATOM 0 H VAL A 44 6.724 7.383 -2.999 1.00 0.29 H new ATOM 0 HA VAL A 44 4.034 8.029 -2.378 1.00 0.33 H new ATOM 0 HB VAL A 44 5.961 9.332 -4.323 1.00 0.47 H new ATOM 0 HG11 VAL A 44 4.605 11.353 -3.988 1.00 0.55 H new ATOM 0 HG12 VAL A 44 3.663 10.030 -4.715 1.00 0.55 H new ATOM 0 HG13 VAL A 44 3.466 10.418 -2.989 1.00 0.55 H new ATOM 0 HG21 VAL A 44 6.449 10.872 -2.430 1.00 0.56 H new ATOM 0 HG22 VAL A 44 5.404 9.890 -1.376 1.00 0.56 H new ATOM 0 HG23 VAL A 44 6.898 9.193 -2.046 1.00 0.56 H new ATOM 648 N GLU A 45 4.624 6.565 -5.214 1.00 0.24 N ATOM 649 CA GLU A 45 3.945 5.987 -6.328 1.00 0.22 C ATOM 650 C GLU A 45 3.132 4.794 -5.896 1.00 0.19 C ATOM 651 O GLU A 45 2.166 4.457 -6.538 1.00 0.21 O ATOM 652 CB GLU A 45 4.871 5.687 -7.499 1.00 0.29 C ATOM 653 CG GLU A 45 5.379 6.952 -8.165 1.00 0.47 C ATOM 654 CD GLU A 45 6.156 6.695 -9.425 1.00 1.18 C ATOM 655 OE1 GLU A 45 5.575 6.159 -10.396 1.00 1.25 O ATOM 656 OE2 GLU A 45 7.357 7.048 -9.481 1.00 2.08 O ATOM 0 H GLU A 45 5.599 6.288 -5.104 1.00 0.24 H new ATOM 0 HA GLU A 45 3.249 6.734 -6.710 1.00 0.22 H new ATOM 0 HB2 GLU A 45 5.718 5.097 -7.149 1.00 0.29 H new ATOM 0 HB3 GLU A 45 4.341 5.079 -8.233 1.00 0.29 H new ATOM 0 HG2 GLU A 45 4.531 7.597 -8.395 1.00 0.47 H new ATOM 0 HG3 GLU A 45 6.011 7.495 -7.462 1.00 0.47 H new ATOM 663 N VAL A 46 3.515 4.174 -4.779 1.00 0.20 N ATOM 664 CA VAL A 46 2.719 3.093 -4.192 1.00 0.22 C ATOM 665 C VAL A 46 1.396 3.691 -3.727 1.00 0.25 C ATOM 666 O VAL A 46 0.335 3.103 -3.919 1.00 0.31 O ATOM 667 CB VAL A 46 3.453 2.409 -2.990 1.00 0.27 C ATOM 668 CG1 VAL A 46 2.596 1.305 -2.376 1.00 0.52 C ATOM 669 CG2 VAL A 46 4.789 1.836 -3.433 1.00 0.49 C ATOM 0 H VAL A 46 4.366 4.399 -4.264 1.00 0.20 H new ATOM 0 HA VAL A 46 2.558 2.319 -4.942 1.00 0.22 H new ATOM 0 HB VAL A 46 3.627 3.174 -2.233 1.00 0.27 H new ATOM 0 HG11 VAL A 46 3.132 0.849 -1.544 1.00 0.52 H new ATOM 0 HG12 VAL A 46 1.659 1.730 -2.015 1.00 0.52 H new ATOM 0 HG13 VAL A 46 2.384 0.547 -3.130 1.00 0.52 H new ATOM 0 HG21 VAL A 46 5.283 1.365 -2.583 1.00 0.49 H new ATOM 0 HG22 VAL A 46 4.625 1.094 -4.214 1.00 0.49 H new ATOM 0 HG23 VAL A 46 5.418 2.637 -3.820 1.00 0.49 H new ATOM 679 N VAL A 47 1.488 4.883 -3.147 1.00 0.25 N ATOM 680 CA VAL A 47 0.323 5.653 -2.730 1.00 0.28 C ATOM 681 C VAL A 47 -0.552 5.906 -3.969 1.00 0.27 C ATOM 682 O VAL A 47 -1.701 5.470 -4.025 1.00 0.30 O ATOM 683 CB VAL A 47 0.756 7.021 -2.139 1.00 0.31 C ATOM 684 CG1 VAL A 47 -0.426 7.742 -1.529 1.00 0.38 C ATOM 685 CG2 VAL A 47 1.859 6.856 -1.113 1.00 0.32 C ATOM 0 H VAL A 47 2.377 5.344 -2.952 1.00 0.25 H new ATOM 0 HA VAL A 47 -0.223 5.098 -1.968 1.00 0.28 H new ATOM 0 HB VAL A 47 1.146 7.624 -2.959 1.00 0.31 H new ATOM 0 HG11 VAL A 47 -0.098 8.698 -1.121 1.00 0.38 H new ATOM 0 HG12 VAL A 47 -1.182 7.914 -2.295 1.00 0.38 H new ATOM 0 HG13 VAL A 47 -0.851 7.134 -0.731 1.00 0.38 H new ATOM 0 HG21 VAL A 47 2.139 7.833 -0.719 1.00 0.32 H new ATOM 0 HG22 VAL A 47 1.506 6.224 -0.298 1.00 0.32 H new ATOM 0 HG23 VAL A 47 2.726 6.392 -1.583 1.00 0.32 H new ATOM 695 N VAL A 48 0.018 6.615 -4.951 1.00 0.25 N ATOM 696 CA VAL A 48 -0.663 6.898 -6.244 1.00 0.28 C ATOM 697 C VAL A 48 -1.270 5.614 -6.887 1.00 0.28 C ATOM 698 O VAL A 48 -2.435 5.597 -7.295 1.00 0.31 O ATOM 699 CB VAL A 48 0.318 7.569 -7.255 1.00 0.35 C ATOM 700 CG1 VAL A 48 -0.352 7.808 -8.607 1.00 0.56 C ATOM 701 CG2 VAL A 48 0.828 8.886 -6.700 1.00 0.58 C ATOM 0 H VAL A 48 0.956 7.011 -4.884 1.00 0.25 H new ATOM 0 HA VAL A 48 -1.481 7.583 -6.019 1.00 0.28 H new ATOM 0 HB VAL A 48 1.156 6.888 -7.403 1.00 0.35 H new ATOM 0 HG11 VAL A 48 0.359 8.277 -9.288 1.00 0.56 H new ATOM 0 HG12 VAL A 48 -0.680 6.856 -9.024 1.00 0.56 H new ATOM 0 HG13 VAL A 48 -1.214 8.462 -8.475 1.00 0.56 H new ATOM 0 HG21 VAL A 48 1.511 9.342 -7.416 1.00 0.58 H new ATOM 0 HG22 VAL A 48 -0.013 9.556 -6.523 1.00 0.58 H new ATOM 0 HG23 VAL A 48 1.353 8.707 -5.762 1.00 0.58 H new ATOM 711 N ALA A 49 -0.488 4.554 -6.969 1.00 0.29 N ATOM 712 CA ALA A 49 -0.948 3.314 -7.578 1.00 0.34 C ATOM 713 C ALA A 49 -2.041 2.636 -6.762 1.00 0.36 C ATOM 714 O ALA A 49 -2.821 1.880 -7.299 1.00 0.42 O ATOM 715 CB ALA A 49 0.194 2.362 -7.844 1.00 0.38 C ATOM 0 H ALA A 49 0.471 4.524 -6.622 1.00 0.29 H new ATOM 0 HA ALA A 49 -1.385 3.590 -8.538 1.00 0.34 H new ATOM 0 HB1 ALA A 49 -0.191 1.449 -8.299 1.00 0.38 H new ATOM 0 HB2 ALA A 49 0.908 2.831 -8.521 1.00 0.38 H new ATOM 0 HB3 ALA A 49 0.690 2.118 -6.905 1.00 0.38 H new ATOM 721 N ALA A 50 -2.106 2.912 -5.468 1.00 0.34 N ATOM 722 CA ALA A 50 -3.169 2.360 -4.645 1.00 0.37 C ATOM 723 C ALA A 50 -4.491 2.990 -5.053 1.00 0.36 C ATOM 724 O ALA A 50 -5.538 2.327 -5.084 1.00 0.38 O ATOM 725 CB ALA A 50 -2.901 2.582 -3.170 1.00 0.38 C ATOM 0 H ALA A 50 -1.444 3.507 -4.971 1.00 0.34 H new ATOM 0 HA ALA A 50 -3.213 1.283 -4.804 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.716 2.157 -2.584 1.00 0.38 H new ATOM 0 HB2 ALA A 50 -1.964 2.098 -2.894 1.00 0.38 H new ATOM 0 HB3 ALA A 50 -2.830 3.651 -2.970 1.00 0.38 H new ATOM 731 N GLU A 51 -4.424 4.262 -5.415 1.00 0.36 N ATOM 732 CA GLU A 51 -5.575 4.990 -5.912 1.00 0.39 C ATOM 733 C GLU A 51 -5.979 4.377 -7.240 1.00 0.42 C ATOM 734 O GLU A 51 -7.125 3.998 -7.448 1.00 0.53 O ATOM 735 CB GLU A 51 -5.217 6.443 -6.167 1.00 0.37 C ATOM 736 CG GLU A 51 -4.576 7.169 -5.020 1.00 0.47 C ATOM 737 CD GLU A 51 -4.250 8.584 -5.407 1.00 0.94 C ATOM 738 OE1 GLU A 51 -3.240 8.803 -6.077 1.00 1.36 O ATOM 739 OE2 GLU A 51 -4.988 9.516 -5.012 1.00 1.11 O ATOM 0 H GLU A 51 -3.569 4.816 -5.371 1.00 0.36 H new ATOM 0 HA GLU A 51 -6.377 4.936 -5.176 1.00 0.39 H new ATOM 0 HB2 GLU A 51 -4.543 6.487 -7.022 1.00 0.37 H new ATOM 0 HB3 GLU A 51 -6.124 6.977 -6.449 1.00 0.37 H new ATOM 0 HG2 GLU A 51 -5.246 7.166 -4.160 1.00 0.47 H new ATOM 0 HG3 GLU A 51 -3.667 6.650 -4.717 1.00 0.47 H new ATOM 746 N GLU A 52 -4.980 4.246 -8.102 1.00 0.40 N ATOM 747 CA GLU A 52 -5.102 3.694 -9.449 1.00 0.48 C ATOM 748 C GLU A 52 -5.730 2.289 -9.416 1.00 0.43 C ATOM 749 O GLU A 52 -6.550 1.930 -10.264 1.00 0.55 O ATOM 750 CB GLU A 52 -3.690 3.590 -10.051 1.00 0.61 C ATOM 751 CG GLU A 52 -3.630 3.122 -11.492 1.00 0.77 C ATOM 752 CD GLU A 52 -4.096 4.166 -12.459 1.00 1.23 C ATOM 753 OE1 GLU A 52 -5.303 4.420 -12.553 1.00 1.49 O ATOM 754 OE2 GLU A 52 -3.240 4.776 -13.128 1.00 2.09 O ATOM 0 H GLU A 52 -4.027 4.531 -7.877 1.00 0.40 H new ATOM 0 HA GLU A 52 -5.742 4.344 -10.045 1.00 0.48 H new ATOM 0 HB2 GLU A 52 -3.212 4.567 -9.984 1.00 0.61 H new ATOM 0 HB3 GLU A 52 -3.102 2.905 -9.440 1.00 0.61 H new ATOM 0 HG2 GLU A 52 -2.606 2.839 -11.735 1.00 0.77 H new ATOM 0 HG3 GLU A 52 -4.243 2.228 -11.605 1.00 0.77 H new ATOM 761 N ARG A 53 -5.363 1.530 -8.417 1.00 0.34 N ATOM 762 CA ARG A 53 -5.747 0.158 -8.302 1.00 0.34 C ATOM 763 C ARG A 53 -7.122 0.015 -7.684 1.00 0.31 C ATOM 764 O ARG A 53 -7.998 -0.624 -8.248 1.00 0.44 O ATOM 765 CB ARG A 53 -4.714 -0.566 -7.430 1.00 0.40 C ATOM 766 CG ARG A 53 -4.951 -2.045 -7.223 1.00 0.53 C ATOM 767 CD ARG A 53 -4.818 -2.818 -8.510 1.00 0.70 C ATOM 768 NE ARG A 53 -4.988 -4.245 -8.279 1.00 1.27 N ATOM 769 CZ ARG A 53 -4.325 -5.208 -8.922 1.00 1.88 C ATOM 770 NH1 ARG A 53 -3.384 -4.896 -9.809 1.00 2.23 N ATOM 771 NH2 ARG A 53 -4.572 -6.486 -8.631 1.00 2.75 N ATOM 0 H ARG A 53 -4.778 1.859 -7.649 1.00 0.34 H new ATOM 0 HA ARG A 53 -5.785 -0.280 -9.300 1.00 0.34 H new ATOM 0 HB2 ARG A 53 -3.730 -0.434 -7.880 1.00 0.40 H new ATOM 0 HB3 ARG A 53 -4.686 -0.081 -6.454 1.00 0.40 H new ATOM 0 HG2 ARG A 53 -4.238 -2.429 -6.493 1.00 0.53 H new ATOM 0 HG3 ARG A 53 -5.947 -2.199 -6.808 1.00 0.53 H new ATOM 0 HD2 ARG A 53 -5.562 -2.470 -9.226 1.00 0.70 H new ATOM 0 HD3 ARG A 53 -3.839 -2.631 -8.952 1.00 0.70 H new ATOM 0 HE ARG A 53 -5.665 -4.531 -7.572 1.00 1.27 H new ATOM 0 HH11 ARG A 53 -3.167 -3.918 -10.000 1.00 2.23 H new ATOM 0 HH12 ARG A 53 -2.879 -5.635 -10.298 1.00 2.23 H new ATOM 0 HH21 ARG A 53 -5.264 -6.723 -7.920 1.00 2.75 H new ATOM 0 HH22 ARG A 53 -4.068 -7.227 -9.119 1.00 2.75 H new ATOM 785 N PHE A 54 -7.313 0.631 -6.550 1.00 0.25 N ATOM 786 CA PHE A 54 -8.506 0.391 -5.778 1.00 0.31 C ATOM 787 C PHE A 54 -9.613 1.400 -6.018 1.00 0.32 C ATOM 788 O PHE A 54 -10.690 1.266 -5.430 1.00 0.36 O ATOM 789 CB PHE A 54 -8.161 0.331 -4.307 1.00 0.38 C ATOM 790 CG PHE A 54 -7.147 -0.721 -3.969 1.00 0.38 C ATOM 791 CD1 PHE A 54 -7.402 -2.057 -4.222 1.00 0.69 C ATOM 792 CD2 PHE A 54 -5.944 -0.374 -3.388 1.00 0.62 C ATOM 793 CE1 PHE A 54 -6.472 -3.015 -3.905 1.00 0.73 C ATOM 794 CE2 PHE A 54 -5.013 -1.334 -3.067 1.00 0.63 C ATOM 795 CZ PHE A 54 -5.280 -2.649 -3.325 1.00 0.46 C ATOM 0 H PHE A 54 -6.662 1.301 -6.139 1.00 0.25 H new ATOM 0 HA PHE A 54 -8.901 -0.567 -6.115 1.00 0.31 H new ATOM 0 HB2 PHE A 54 -7.782 1.303 -3.992 1.00 0.38 H new ATOM 0 HB3 PHE A 54 -9.071 0.143 -3.737 1.00 0.38 H new ATOM 0 HD1 PHE A 54 -8.340 -2.348 -4.672 1.00 0.69 H new ATOM 0 HD2 PHE A 54 -5.731 0.665 -3.183 1.00 0.62 H new ATOM 0 HE1 PHE A 54 -6.676 -4.055 -4.111 1.00 0.73 H new ATOM 0 HE2 PHE A 54 -4.075 -1.050 -2.613 1.00 0.63 H new ATOM 0 HZ PHE A 54 -4.551 -3.405 -3.072 1.00 0.46 H new ATOM 805 N ASP A 55 -9.329 2.431 -6.831 1.00 0.38 N ATOM 806 CA ASP A 55 -10.309 3.497 -7.221 1.00 0.45 C ATOM 807 C ASP A 55 -10.499 4.521 -6.089 1.00 0.50 C ATOM 808 O ASP A 55 -11.105 5.583 -6.260 1.00 0.89 O ATOM 809 CB ASP A 55 -11.657 2.885 -7.685 1.00 0.51 C ATOM 810 CG ASP A 55 -12.670 3.893 -8.169 1.00 1.10 C ATOM 811 OD1 ASP A 55 -12.456 4.502 -9.236 1.00 1.24 O ATOM 812 OD2 ASP A 55 -13.677 4.127 -7.474 1.00 2.02 O ATOM 0 H ASP A 55 -8.408 2.563 -7.248 1.00 0.38 H new ATOM 0 HA ASP A 55 -9.894 4.035 -8.074 1.00 0.45 H new ATOM 0 HB2 ASP A 55 -11.461 2.173 -8.486 1.00 0.51 H new ATOM 0 HB3 ASP A 55 -12.090 2.323 -6.858 1.00 0.51 H new ATOM 817 N VAL A 56 -9.911 4.211 -4.961 1.00 0.40 N ATOM 818 CA VAL A 56 -9.968 5.030 -3.767 1.00 0.48 C ATOM 819 C VAL A 56 -9.015 6.247 -3.914 1.00 0.67 C ATOM 820 O VAL A 56 -8.164 6.270 -4.807 1.00 1.61 O ATOM 821 CB VAL A 56 -9.598 4.153 -2.510 1.00 0.50 C ATOM 822 CG1 VAL A 56 -8.183 3.610 -2.608 1.00 1.07 C ATOM 823 CG2 VAL A 56 -9.815 4.873 -1.183 1.00 1.21 C ATOM 0 H VAL A 56 -9.363 3.359 -4.840 1.00 0.40 H new ATOM 0 HA VAL A 56 -10.979 5.414 -3.629 1.00 0.48 H new ATOM 0 HB VAL A 56 -10.293 3.313 -2.520 1.00 0.50 H new ATOM 0 HG11 VAL A 56 -7.961 3.010 -1.725 1.00 1.07 H new ATOM 0 HG12 VAL A 56 -8.092 2.990 -3.500 1.00 1.07 H new ATOM 0 HG13 VAL A 56 -7.478 4.439 -2.669 1.00 1.07 H new ATOM 0 HG21 VAL A 56 -9.541 4.212 -0.361 1.00 1.21 H new ATOM 0 HG22 VAL A 56 -9.196 5.769 -1.150 1.00 1.21 H new ATOM 0 HG23 VAL A 56 -10.864 5.153 -1.088 1.00 1.21 H new ATOM 833 N LYS A 57 -9.174 7.236 -3.070 1.00 0.51 N ATOM 834 CA LYS A 57 -8.328 8.404 -3.079 1.00 0.49 C ATOM 835 C LYS A 57 -7.471 8.389 -1.834 1.00 0.40 C ATOM 836 O LYS A 57 -7.963 8.606 -0.724 1.00 0.52 O ATOM 837 CB LYS A 57 -9.197 9.677 -3.127 1.00 0.67 C ATOM 838 CG LYS A 57 -8.427 10.992 -3.129 1.00 1.22 C ATOM 839 CD LYS A 57 -7.578 11.138 -4.370 1.00 1.26 C ATOM 840 CE LYS A 57 -6.806 12.450 -4.392 1.00 1.28 C ATOM 841 NZ LYS A 57 -7.700 13.624 -4.386 1.00 1.67 N ATOM 0 H LYS A 57 -9.899 7.254 -2.353 1.00 0.51 H new ATOM 0 HA LYS A 57 -7.685 8.398 -3.959 1.00 0.49 H new ATOM 0 HB2 LYS A 57 -9.820 9.638 -4.021 1.00 0.67 H new ATOM 0 HB3 LYS A 57 -9.870 9.670 -2.269 1.00 0.67 H new ATOM 0 HG2 LYS A 57 -9.128 11.825 -3.067 1.00 1.22 H new ATOM 0 HG3 LYS A 57 -7.792 11.044 -2.245 1.00 1.22 H new ATOM 0 HD2 LYS A 57 -6.877 10.306 -4.428 1.00 1.26 H new ATOM 0 HD3 LYS A 57 -8.215 11.079 -5.252 1.00 1.26 H new ATOM 0 HE2 LYS A 57 -6.145 12.495 -3.527 1.00 1.28 H new ATOM 0 HE3 LYS A 57 -6.173 12.482 -5.279 1.00 1.28 H new ATOM 0 HZ1 LYS A 57 -7.151 14.480 -4.605 1.00 1.67 H new ATOM 0 HZ2 LYS A 57 -8.444 13.497 -5.102 1.00 1.67 H new ATOM 0 HZ3 LYS A 57 -8.136 13.723 -3.447 1.00 1.67 H new ATOM 855 N ILE A 58 -6.221 8.081 -2.005 1.00 0.37 N ATOM 856 CA ILE A 58 -5.292 8.066 -0.902 1.00 0.33 C ATOM 857 C ILE A 58 -4.137 8.949 -1.295 1.00 0.32 C ATOM 858 O ILE A 58 -3.288 8.537 -2.068 1.00 0.35 O ATOM 859 CB ILE A 58 -4.728 6.642 -0.596 1.00 0.33 C ATOM 860 CG1 ILE A 58 -5.843 5.605 -0.561 1.00 0.39 C ATOM 861 CG2 ILE A 58 -3.989 6.642 0.753 1.00 0.38 C ATOM 862 CD1 ILE A 58 -5.342 4.196 -0.373 1.00 0.49 C ATOM 0 H ILE A 58 -5.812 7.833 -2.906 1.00 0.37 H new ATOM 0 HA ILE A 58 -5.814 8.406 -0.007 1.00 0.33 H new ATOM 0 HB ILE A 58 -4.033 6.380 -1.394 1.00 0.33 H new ATOM 0 HG12 ILE A 58 -6.531 5.849 0.248 1.00 0.39 H new ATOM 0 HG13 ILE A 58 -6.410 5.660 -1.490 1.00 0.39 H new ATOM 0 HG21 ILE A 58 -3.601 5.644 0.955 1.00 0.38 H new ATOM 0 HG22 ILE A 58 -3.163 7.352 0.715 1.00 0.38 H new ATOM 0 HG23 ILE A 58 -4.679 6.930 1.546 1.00 0.38 H new ATOM 0 HD11 ILE A 58 -6.188 3.508 -0.357 1.00 0.49 H new ATOM 0 HD12 ILE A 58 -4.676 3.934 -1.195 1.00 0.49 H new ATOM 0 HD13 ILE A 58 -4.799 4.126 0.570 1.00 0.49 H new ATOM 874 N PRO A 59 -4.141 10.199 -0.874 1.00 0.39 N ATOM 875 CA PRO A 59 -3.053 11.093 -1.156 1.00 0.44 C ATOM 876 C PRO A 59 -1.958 10.969 -0.101 1.00 0.37 C ATOM 877 O PRO A 59 -2.169 10.371 0.970 1.00 0.39 O ATOM 878 CB PRO A 59 -3.714 12.468 -1.094 1.00 0.62 C ATOM 879 CG PRO A 59 -4.828 12.315 -0.114 1.00 0.57 C ATOM 880 CD PRO A 59 -5.228 10.861 -0.125 1.00 0.50 C ATOM 0 HA PRO A 59 -2.567 10.891 -2.110 1.00 0.44 H new ATOM 0 HB2 PRO A 59 -3.007 13.232 -0.772 1.00 0.62 H new ATOM 0 HB3 PRO A 59 -4.087 12.771 -2.072 1.00 0.62 H new ATOM 0 HG2 PRO A 59 -4.509 12.620 0.883 1.00 0.57 H new ATOM 0 HG3 PRO A 59 -5.672 12.949 -0.387 1.00 0.57 H new ATOM 0 HD2 PRO A 59 -5.316 10.463 0.886 1.00 0.50 H new ATOM 0 HD3 PRO A 59 -6.193 10.716 -0.610 1.00 0.50 H new ATOM 888 N ASP A 60 -0.799 11.520 -0.406 1.00 0.39 N ATOM 889 CA ASP A 60 0.365 11.546 0.484 1.00 0.46 C ATOM 890 C ASP A 60 0.041 12.092 1.888 1.00 0.50 C ATOM 891 O ASP A 60 0.761 11.815 2.832 1.00 0.63 O ATOM 892 CB ASP A 60 1.519 12.358 -0.132 1.00 0.64 C ATOM 893 CG ASP A 60 1.250 13.850 -0.168 1.00 1.34 C ATOM 894 OD1 ASP A 60 0.628 14.334 -1.138 1.00 2.00 O ATOM 895 OD2 ASP A 60 1.655 14.560 0.776 1.00 1.93 O ATOM 0 H ASP A 60 -0.628 11.976 -1.302 1.00 0.39 H new ATOM 0 HA ASP A 60 0.672 10.507 0.600 1.00 0.46 H new ATOM 0 HB2 ASP A 60 2.429 12.174 0.439 1.00 0.64 H new ATOM 0 HB3 ASP A 60 1.702 12.004 -1.147 1.00 0.64 H new ATOM 900 N ASP A 61 -1.019 12.864 2.021 1.00 0.51 N ATOM 901 CA ASP A 61 -1.419 13.358 3.335 1.00 0.63 C ATOM 902 C ASP A 61 -2.052 12.241 4.157 1.00 0.62 C ATOM 903 O ASP A 61 -1.650 11.982 5.293 1.00 0.74 O ATOM 904 CB ASP A 61 -2.383 14.540 3.246 1.00 0.74 C ATOM 905 CG ASP A 61 -2.799 15.052 4.621 1.00 1.36 C ATOM 906 OD1 ASP A 61 -3.779 14.540 5.194 1.00 2.09 O ATOM 907 OD2 ASP A 61 -2.153 15.984 5.151 1.00 1.65 O ATOM 0 H ASP A 61 -1.616 13.163 1.250 1.00 0.51 H new ATOM 0 HA ASP A 61 -0.512 13.708 3.828 1.00 0.63 H new ATOM 0 HB2 ASP A 61 -1.912 15.349 2.687 1.00 0.74 H new ATOM 0 HB3 ASP A 61 -3.270 14.241 2.688 1.00 0.74 H new ATOM 912 N ASP A 62 -3.016 11.551 3.560 1.00 0.57 N ATOM 913 CA ASP A 62 -3.724 10.446 4.231 1.00 0.65 C ATOM 914 C ASP A 62 -2.847 9.244 4.359 1.00 0.53 C ATOM 915 O ASP A 62 -3.026 8.424 5.265 1.00 0.59 O ATOM 916 CB ASP A 62 -5.021 10.047 3.514 1.00 0.80 C ATOM 917 CG ASP A 62 -6.149 11.036 3.655 1.00 0.98 C ATOM 918 OD1 ASP A 62 -6.148 12.071 2.939 1.00 1.58 O ATOM 919 OD2 ASP A 62 -7.024 10.839 4.496 1.00 1.54 O ATOM 0 H ASP A 62 -3.333 11.732 2.608 1.00 0.57 H new ATOM 0 HA ASP A 62 -3.987 10.819 5.221 1.00 0.65 H new ATOM 0 HB2 ASP A 62 -4.807 9.910 2.454 1.00 0.80 H new ATOM 0 HB3 ASP A 62 -5.351 9.083 3.900 1.00 0.80 H new ATOM 924 N VAL A 63 -1.888 9.138 3.474 1.00 0.42 N ATOM 925 CA VAL A 63 -0.961 8.040 3.497 1.00 0.39 C ATOM 926 C VAL A 63 -0.090 8.081 4.758 1.00 0.44 C ATOM 927 O VAL A 63 0.419 7.074 5.199 1.00 0.50 O ATOM 928 CB VAL A 63 -0.103 7.919 2.218 1.00 0.41 C ATOM 929 CG1 VAL A 63 1.177 8.740 2.263 1.00 0.69 C ATOM 930 CG2 VAL A 63 0.170 6.485 1.915 1.00 0.59 C ATOM 0 H VAL A 63 -1.730 9.808 2.721 1.00 0.42 H new ATOM 0 HA VAL A 63 -1.569 7.135 3.524 1.00 0.39 H new ATOM 0 HB VAL A 63 -0.687 8.347 1.403 1.00 0.41 H new ATOM 0 HG11 VAL A 63 1.728 8.606 1.332 1.00 0.69 H new ATOM 0 HG12 VAL A 63 0.929 9.794 2.390 1.00 0.69 H new ATOM 0 HG13 VAL A 63 1.792 8.409 3.100 1.00 0.69 H new ATOM 0 HG21 VAL A 63 0.775 6.413 1.011 1.00 0.59 H new ATOM 0 HG22 VAL A 63 0.707 6.033 2.749 1.00 0.59 H new ATOM 0 HG23 VAL A 63 -0.773 5.959 1.763 1.00 0.59 H new ATOM 940 N LYS A 64 0.010 9.269 5.366 1.00 0.49 N ATOM 941 CA LYS A 64 0.796 9.481 6.580 1.00 0.63 C ATOM 942 C LYS A 64 0.204 8.740 7.797 1.00 0.64 C ATOM 943 O LYS A 64 0.768 8.763 8.879 1.00 0.85 O ATOM 944 CB LYS A 64 0.962 10.979 6.893 1.00 0.76 C ATOM 945 CG LYS A 64 1.625 11.782 5.774 1.00 0.76 C ATOM 946 CD LYS A 64 1.926 13.251 6.157 1.00 1.04 C ATOM 947 CE LYS A 64 0.678 14.125 6.409 1.00 1.55 C ATOM 948 NZ LYS A 64 -0.032 13.836 7.683 1.00 2.44 N ATOM 0 H LYS A 64 -0.455 10.111 5.026 1.00 0.49 H new ATOM 0 HA LYS A 64 1.782 9.059 6.384 1.00 0.63 H new ATOM 0 HB2 LYS A 64 -0.019 11.407 7.100 1.00 0.76 H new ATOM 0 HB3 LYS A 64 1.554 11.086 7.802 1.00 0.76 H new ATOM 0 HG2 LYS A 64 2.556 11.292 5.490 1.00 0.76 H new ATOM 0 HG3 LYS A 64 0.978 11.770 4.897 1.00 0.76 H new ATOM 0 HD2 LYS A 64 2.544 13.258 7.055 1.00 1.04 H new ATOM 0 HD3 LYS A 64 2.515 13.706 5.361 1.00 1.04 H new ATOM 0 HE2 LYS A 64 0.977 15.173 6.405 1.00 1.55 H new ATOM 0 HE3 LYS A 64 -0.018 13.989 5.581 1.00 1.55 H new ATOM 0 HZ1 LYS A 64 -0.914 13.324 7.480 1.00 2.44 H new ATOM 0 HZ2 LYS A 64 0.575 13.252 8.294 1.00 2.44 H new ATOM 0 HZ3 LYS A 64 -0.254 14.729 8.167 1.00 2.44 H new ATOM 962 N ASN A 65 -0.915 8.069 7.593 1.00 0.51 N ATOM 963 CA ASN A 65 -1.615 7.354 8.650 1.00 0.57 C ATOM 964 C ASN A 65 -1.403 5.890 8.411 1.00 0.50 C ATOM 965 O ASN A 65 -1.908 5.044 9.130 1.00 0.66 O ATOM 966 CB ASN A 65 -3.138 7.614 8.603 1.00 0.65 C ATOM 967 CG ASN A 65 -3.551 9.066 8.736 1.00 1.37 C ATOM 968 OD1 ASN A 65 -3.753 9.572 9.829 1.00 1.93 O ATOM 969 ND2 ASN A 65 -3.737 9.724 7.623 1.00 1.94 N ATOM 0 H ASN A 65 -1.369 8.003 6.682 1.00 0.51 H new ATOM 0 HA ASN A 65 -1.233 7.688 9.615 1.00 0.57 H new ATOM 0 HB2 ASN A 65 -3.527 7.227 7.661 1.00 0.65 H new ATOM 0 HB3 ASN A 65 -3.612 7.044 9.402 1.00 0.65 H new ATOM 0 HD21 ASN A 65 -4.061 10.691 7.650 1.00 1.94 H new ATOM 0 HD22 ASN A 65 -3.559 9.271 6.727 1.00 1.94 H new ATOM 976 N LEU A 66 -0.655 5.592 7.384 1.00 0.42 N ATOM 977 CA LEU A 66 -0.434 4.277 6.969 1.00 0.43 C ATOM 978 C LEU A 66 1.038 4.031 7.060 1.00 0.66 C ATOM 979 O LEU A 66 1.839 4.964 6.971 1.00 1.67 O ATOM 980 CB LEU A 66 -0.892 4.091 5.508 1.00 0.41 C ATOM 981 CG LEU A 66 -2.303 4.597 5.143 1.00 0.38 C ATOM 982 CD1 LEU A 66 -2.590 4.369 3.673 1.00 0.45 C ATOM 983 CD2 LEU A 66 -3.367 3.934 5.987 1.00 0.39 C ATOM 0 H LEU A 66 -0.180 6.291 6.813 1.00 0.42 H new ATOM 0 HA LEU A 66 -0.995 3.581 7.593 1.00 0.43 H new ATOM 0 HB2 LEU A 66 -0.174 4.596 4.862 1.00 0.41 H new ATOM 0 HB3 LEU A 66 -0.842 3.028 5.271 1.00 0.41 H new ATOM 0 HG LEU A 66 -2.328 5.667 5.348 1.00 0.38 H new ATOM 0 HD11 LEU A 66 -3.590 4.733 3.437 1.00 0.45 H new ATOM 0 HD12 LEU A 66 -1.857 4.906 3.072 1.00 0.45 H new ATOM 0 HD13 LEU A 66 -2.530 3.303 3.452 1.00 0.45 H new ATOM 0 HD21 LEU A 66 -4.348 4.315 5.702 1.00 0.39 H new ATOM 0 HD22 LEU A 66 -3.337 2.856 5.830 1.00 0.39 H new ATOM 0 HD23 LEU A 66 -3.185 4.152 7.039 1.00 0.39 H new ATOM 995 N LYS A 67 1.372 2.822 7.307 1.00 0.54 N ATOM 996 CA LYS A 67 2.750 2.372 7.352 1.00 0.48 C ATOM 997 C LYS A 67 2.883 0.897 7.021 1.00 0.44 C ATOM 998 O LYS A 67 3.845 0.477 6.396 1.00 0.58 O ATOM 999 CB LYS A 67 3.544 2.830 8.628 1.00 0.60 C ATOM 1000 CG LYS A 67 2.732 3.069 9.912 1.00 0.99 C ATOM 1001 CD LYS A 67 2.096 1.817 10.460 1.00 1.79 C ATOM 1002 CE LYS A 67 1.243 2.124 11.685 1.00 2.52 C ATOM 1003 NZ LYS A 67 0.457 0.945 12.120 1.00 3.18 N ATOM 0 H LYS A 67 0.694 2.083 7.491 1.00 0.54 H new ATOM 0 HA LYS A 67 3.260 2.901 6.547 1.00 0.48 H new ATOM 0 HB2 LYS A 67 4.302 2.077 8.843 1.00 0.60 H new ATOM 0 HB3 LYS A 67 4.071 3.753 8.385 1.00 0.60 H new ATOM 0 HG2 LYS A 67 3.385 3.498 10.672 1.00 0.99 H new ATOM 0 HG3 LYS A 67 1.953 3.804 9.709 1.00 0.99 H new ATOM 0 HD2 LYS A 67 1.479 1.353 9.691 1.00 1.79 H new ATOM 0 HD3 LYS A 67 2.871 1.098 10.724 1.00 1.79 H new ATOM 0 HE2 LYS A 67 1.885 2.454 12.502 1.00 2.52 H new ATOM 0 HE3 LYS A 67 0.566 2.948 11.459 1.00 2.52 H new ATOM 0 HZ1 LYS A 67 -0.470 1.257 12.473 1.00 3.18 H new ATOM 0 HZ2 LYS A 67 0.322 0.301 11.315 1.00 3.18 H new ATOM 0 HZ3 LYS A 67 0.967 0.449 12.879 1.00 3.18 H new ATOM 1017 N THR A 68 1.926 0.091 7.401 1.00 0.36 N ATOM 1018 CA THR A 68 1.996 -1.278 6.958 1.00 0.32 C ATOM 1019 C THR A 68 1.058 -1.509 5.819 1.00 0.30 C ATOM 1020 O THR A 68 0.200 -0.659 5.510 1.00 0.35 O ATOM 1021 CB THR A 68 1.726 -2.365 8.039 1.00 0.35 C ATOM 1022 OG1 THR A 68 0.434 -2.212 8.637 1.00 0.51 O ATOM 1023 CG2 THR A 68 2.797 -2.396 9.090 1.00 0.34 C ATOM 0 H THR A 68 1.128 0.339 7.986 1.00 0.36 H new ATOM 0 HA THR A 68 3.039 -1.397 6.664 1.00 0.32 H new ATOM 0 HB THR A 68 1.745 -3.324 7.521 1.00 0.35 H new ATOM 0 HG1 THR A 68 0.472 -1.515 9.324 1.00 0.51 H new ATOM 0 HG21 THR A 68 2.566 -3.170 9.822 1.00 0.34 H new ATOM 0 HG22 THR A 68 3.758 -2.613 8.624 1.00 0.34 H new ATOM 0 HG23 THR A 68 2.846 -1.428 9.588 1.00 0.34 H new ATOM 1031 N VAL A 69 1.191 -2.661 5.227 1.00 0.27 N ATOM 1032 CA VAL A 69 0.278 -3.138 4.216 1.00 0.26 C ATOM 1033 C VAL A 69 -1.110 -3.299 4.829 1.00 0.27 C ATOM 1034 O VAL A 69 -2.130 -3.082 4.174 1.00 0.34 O ATOM 1035 CB VAL A 69 0.755 -4.494 3.670 1.00 0.28 C ATOM 1036 CG1 VAL A 69 1.955 -4.338 2.772 1.00 0.29 C ATOM 1037 CG2 VAL A 69 1.138 -5.370 4.800 1.00 0.35 C ATOM 0 H VAL A 69 1.950 -3.311 5.434 1.00 0.27 H new ATOM 0 HA VAL A 69 0.242 -2.419 3.398 1.00 0.26 H new ATOM 0 HB VAL A 69 -0.064 -4.927 3.095 1.00 0.28 H new ATOM 0 HG11 VAL A 69 2.264 -5.317 2.405 1.00 0.29 H new ATOM 0 HG12 VAL A 69 1.697 -3.699 1.928 1.00 0.29 H new ATOM 0 HG13 VAL A 69 2.773 -3.886 3.333 1.00 0.29 H new ATOM 0 HG21 VAL A 69 1.477 -6.332 4.416 1.00 0.35 H new ATOM 0 HG22 VAL A 69 1.943 -4.902 5.367 1.00 0.35 H new ATOM 0 HG23 VAL A 69 0.277 -5.522 5.451 1.00 0.35 H new ATOM 1047 N GLY A 70 -1.118 -3.663 6.107 1.00 0.26 N ATOM 1048 CA GLY A 70 -2.338 -3.818 6.845 1.00 0.30 C ATOM 1049 C GLY A 70 -3.038 -2.498 7.039 1.00 0.28 C ATOM 1050 O GLY A 70 -4.254 -2.416 6.874 1.00 0.30 O ATOM 0 H GLY A 70 -0.274 -3.855 6.647 1.00 0.26 H new ATOM 0 HA2 GLY A 70 -2.998 -4.507 6.318 1.00 0.30 H new ATOM 0 HA3 GLY A 70 -2.123 -4.263 7.816 1.00 0.30 H new ATOM 1054 N ASP A 71 -2.266 -1.457 7.365 1.00 0.29 N ATOM 1055 CA ASP A 71 -2.823 -0.097 7.536 1.00 0.32 C ATOM 1056 C ASP A 71 -3.403 0.373 6.251 1.00 0.27 C ATOM 1057 O ASP A 71 -4.515 0.894 6.223 1.00 0.29 O ATOM 1058 CB ASP A 71 -1.780 0.944 7.944 1.00 0.46 C ATOM 1059 CG ASP A 71 -1.186 0.745 9.288 1.00 1.01 C ATOM 1060 OD1 ASP A 71 -1.795 1.188 10.256 1.00 1.19 O ATOM 1061 OD2 ASP A 71 -0.149 0.084 9.411 1.00 1.79 O ATOM 0 H ASP A 71 -1.259 -1.521 7.517 1.00 0.29 H new ATOM 0 HA ASP A 71 -3.566 -0.184 8.329 1.00 0.32 H new ATOM 0 HB2 ASP A 71 -0.978 0.941 7.205 1.00 0.46 H new ATOM 0 HB3 ASP A 71 -2.242 1.931 7.910 1.00 0.46 H new ATOM 1066 N ALA A 72 -2.623 0.204 5.179 1.00 0.26 N ATOM 1067 CA ALA A 72 -3.028 0.609 3.852 1.00 0.26 C ATOM 1068 C ALA A 72 -4.365 -0.013 3.515 1.00 0.25 C ATOM 1069 O ALA A 72 -5.337 0.698 3.309 1.00 0.26 O ATOM 1070 CB ALA A 72 -1.973 0.210 2.841 1.00 0.29 C ATOM 0 H ALA A 72 -1.695 -0.218 5.219 1.00 0.26 H new ATOM 0 HA ALA A 72 -3.133 1.693 3.820 1.00 0.26 H new ATOM 0 HB1 ALA A 72 -2.288 0.520 1.845 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -1.029 0.694 3.090 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -1.842 -0.872 2.860 1.00 0.29 H new ATOM 1076 N THR A 73 -4.409 -1.338 3.526 1.00 0.25 N ATOM 1077 CA THR A 73 -5.618 -2.100 3.341 1.00 0.26 C ATOM 1078 C THR A 73 -6.765 -1.609 4.234 1.00 0.28 C ATOM 1079 O THR A 73 -7.856 -1.434 3.762 1.00 0.31 O ATOM 1080 CB THR A 73 -5.323 -3.553 3.665 1.00 0.27 C ATOM 1081 OG1 THR A 73 -4.281 -3.987 2.807 1.00 0.28 O ATOM 1082 CG2 THR A 73 -6.554 -4.414 3.469 1.00 0.28 C ATOM 0 H THR A 73 -3.582 -1.918 3.668 1.00 0.25 H new ATOM 0 HA THR A 73 -5.938 -1.978 2.306 1.00 0.26 H new ATOM 0 HB THR A 73 -5.023 -3.644 4.709 1.00 0.27 H new ATOM 0 HG1 THR A 73 -3.415 -3.821 3.234 1.00 0.28 H new ATOM 0 HG21 THR A 73 -6.315 -5.450 3.708 1.00 0.28 H new ATOM 0 HG22 THR A 73 -7.351 -4.065 4.126 1.00 0.28 H new ATOM 0 HG23 THR A 73 -6.883 -4.347 2.432 1.00 0.28 H new ATOM 1090 N LYS A 74 -6.497 -1.382 5.501 1.00 0.29 N ATOM 1091 CA LYS A 74 -7.511 -0.967 6.454 1.00 0.34 C ATOM 1092 C LYS A 74 -8.093 0.402 6.079 1.00 0.31 C ATOM 1093 O LYS A 74 -9.276 0.668 6.311 1.00 0.37 O ATOM 1094 CB LYS A 74 -6.919 -0.946 7.868 1.00 0.41 C ATOM 1095 CG LYS A 74 -7.934 -0.790 8.986 1.00 0.58 C ATOM 1096 CD LYS A 74 -8.955 -1.920 8.960 1.00 1.60 C ATOM 1097 CE LYS A 74 -9.852 -1.895 10.183 1.00 2.24 C ATOM 1098 NZ LYS A 74 -9.095 -2.152 11.427 1.00 2.93 N ATOM 0 H LYS A 74 -5.565 -1.480 5.905 1.00 0.29 H new ATOM 0 HA LYS A 74 -8.329 -1.687 6.429 1.00 0.34 H new ATOM 0 HB2 LYS A 74 -6.365 -1.871 8.027 1.00 0.41 H new ATOM 0 HB3 LYS A 74 -6.201 -0.129 7.933 1.00 0.41 H new ATOM 0 HG2 LYS A 74 -7.422 -0.780 9.948 1.00 0.58 H new ATOM 0 HG3 LYS A 74 -8.444 0.168 8.887 1.00 0.58 H new ATOM 0 HD2 LYS A 74 -9.565 -1.839 8.060 1.00 1.60 H new ATOM 0 HD3 LYS A 74 -8.437 -2.877 8.909 1.00 1.60 H new ATOM 0 HE2 LYS A 74 -10.345 -0.925 10.252 1.00 2.24 H new ATOM 0 HE3 LYS A 74 -10.636 -2.644 10.074 1.00 2.24 H new ATOM 0 HZ1 LYS A 74 -9.755 -2.411 12.188 1.00 2.93 H new ATOM 0 HZ2 LYS A 74 -8.424 -2.931 11.270 1.00 2.93 H new ATOM 0 HZ3 LYS A 74 -8.573 -1.295 11.699 1.00 2.93 H new ATOM 1112 N TYR A 75 -7.279 1.256 5.475 1.00 0.26 N ATOM 1113 CA TYR A 75 -7.743 2.543 5.049 1.00 0.25 C ATOM 1114 C TYR A 75 -8.555 2.359 3.796 1.00 0.23 C ATOM 1115 O TYR A 75 -9.623 2.897 3.668 1.00 0.29 O ATOM 1116 CB TYR A 75 -6.567 3.495 4.793 1.00 0.29 C ATOM 1117 CG TYR A 75 -6.980 4.892 4.378 1.00 0.30 C ATOM 1118 CD1 TYR A 75 -7.312 5.847 5.326 1.00 0.41 C ATOM 1119 CD2 TYR A 75 -7.052 5.248 3.036 1.00 0.36 C ATOM 1120 CE1 TYR A 75 -7.703 7.115 4.950 1.00 0.47 C ATOM 1121 CE2 TYR A 75 -7.436 6.511 2.654 1.00 0.42 C ATOM 1122 CZ TYR A 75 -7.765 7.439 3.613 1.00 0.45 C ATOM 1123 OH TYR A 75 -8.172 8.689 3.232 1.00 0.53 O ATOM 0 H TYR A 75 -6.296 1.069 5.275 1.00 0.26 H new ATOM 0 HA TYR A 75 -8.356 2.989 5.832 1.00 0.25 H new ATOM 0 HB2 TYR A 75 -5.963 3.560 5.698 1.00 0.29 H new ATOM 0 HB3 TYR A 75 -5.932 3.070 4.016 1.00 0.29 H new ATOM 0 HD1 TYR A 75 -7.264 5.594 6.375 1.00 0.41 H new ATOM 0 HD2 TYR A 75 -6.802 4.519 2.280 1.00 0.36 H new ATOM 0 HE1 TYR A 75 -7.959 7.849 5.699 1.00 0.47 H new ATOM 0 HE2 TYR A 75 -7.479 6.773 1.607 1.00 0.42 H new ATOM 0 HH TYR A 75 -7.913 9.340 3.917 1.00 0.53 H new ATOM 1133 N ILE A 76 -8.044 1.548 2.901 1.00 0.22 N ATOM 1134 CA ILE A 76 -8.690 1.266 1.637 1.00 0.23 C ATOM 1135 C ILE A 76 -10.030 0.601 1.878 1.00 0.24 C ATOM 1136 O ILE A 76 -11.035 1.044 1.360 1.00 0.27 O ATOM 1137 CB ILE A 76 -7.780 0.375 0.765 1.00 0.22 C ATOM 1138 CG1 ILE A 76 -6.443 1.085 0.560 1.00 0.23 C ATOM 1139 CG2 ILE A 76 -8.437 0.098 -0.582 1.00 0.25 C ATOM 1140 CD1 ILE A 76 -5.365 0.244 -0.065 1.00 0.25 C ATOM 0 H ILE A 76 -7.158 1.059 3.029 1.00 0.22 H new ATOM 0 HA ILE A 76 -8.863 2.201 1.105 1.00 0.23 H new ATOM 0 HB ILE A 76 -7.619 -0.579 1.267 1.00 0.22 H new ATOM 0 HG12 ILE A 76 -6.607 1.962 -0.066 1.00 0.23 H new ATOM 0 HG13 ILE A 76 -6.088 1.444 1.526 1.00 0.23 H new ATOM 0 HG21 ILE A 76 -7.782 -0.532 -1.184 1.00 0.25 H new ATOM 0 HG22 ILE A 76 -9.387 -0.413 -0.425 1.00 0.25 H new ATOM 0 HG23 ILE A 76 -8.613 1.040 -1.102 1.00 0.25 H new ATOM 0 HD11 ILE A 76 -4.456 0.836 -0.169 1.00 0.25 H new ATOM 0 HD12 ILE A 76 -5.165 -0.620 0.568 1.00 0.25 H new ATOM 0 HD13 ILE A 76 -5.692 -0.095 -1.048 1.00 0.25 H new ATOM 1152 N LEU A 77 -10.019 -0.429 2.706 1.00 0.24 N ATOM 1153 CA LEU A 77 -11.203 -1.203 3.086 1.00 0.29 C ATOM 1154 C LEU A 77 -12.331 -0.289 3.533 1.00 0.34 C ATOM 1155 O LEU A 77 -13.491 -0.489 3.178 1.00 0.43 O ATOM 1156 CB LEU A 77 -10.845 -2.132 4.257 1.00 0.30 C ATOM 1157 CG LEU A 77 -11.968 -3.013 4.798 1.00 0.40 C ATOM 1158 CD1 LEU A 77 -12.357 -4.068 3.789 1.00 0.88 C ATOM 1159 CD2 LEU A 77 -11.578 -3.634 6.127 1.00 1.15 C ATOM 0 H LEU A 77 -9.164 -0.765 3.149 1.00 0.24 H new ATOM 0 HA LEU A 77 -11.529 -1.776 2.218 1.00 0.29 H new ATOM 0 HB2 LEU A 77 -10.027 -2.779 3.941 1.00 0.30 H new ATOM 0 HB3 LEU A 77 -10.469 -1.519 5.076 1.00 0.30 H new ATOM 0 HG LEU A 77 -12.841 -2.384 4.972 1.00 0.40 H new ATOM 0 HD11 LEU A 77 -13.159 -4.683 4.197 1.00 0.88 H new ATOM 0 HD12 LEU A 77 -12.699 -3.587 2.873 1.00 0.88 H new ATOM 0 HD13 LEU A 77 -11.494 -4.696 3.568 1.00 0.88 H new ATOM 0 HD21 LEU A 77 -12.395 -4.257 6.491 1.00 1.15 H new ATOM 0 HD22 LEU A 77 -10.686 -4.246 5.995 1.00 1.15 H new ATOM 0 HD23 LEU A 77 -11.373 -2.845 6.851 1.00 1.15 H new ATOM 1171 N ASP A 78 -11.977 0.701 4.290 1.00 0.32 N ATOM 1172 CA ASP A 78 -12.966 1.607 4.857 1.00 0.39 C ATOM 1173 C ASP A 78 -13.271 2.795 3.946 1.00 0.41 C ATOM 1174 O ASP A 78 -14.424 3.173 3.767 1.00 0.50 O ATOM 1175 CB ASP A 78 -12.545 2.086 6.244 1.00 0.45 C ATOM 1176 CG ASP A 78 -13.566 3.010 6.861 1.00 0.57 C ATOM 1177 OD1 ASP A 78 -14.629 2.534 7.294 1.00 0.67 O ATOM 1178 OD2 ASP A 78 -13.330 4.244 6.902 1.00 0.64 O ATOM 0 H ASP A 78 -11.011 0.916 4.539 1.00 0.32 H new ATOM 0 HA ASP A 78 -13.888 1.034 4.951 1.00 0.39 H new ATOM 0 HB2 ASP A 78 -12.397 1.224 6.895 1.00 0.45 H new ATOM 0 HB3 ASP A 78 -11.587 2.601 6.174 1.00 0.45 H new ATOM 1183 N HIS A 79 -12.246 3.348 3.350 1.00 0.37 N ATOM 1184 CA HIS A 79 -12.365 4.557 2.537 1.00 0.43 C ATOM 1185 C HIS A 79 -12.769 4.271 1.091 1.00 0.51 C ATOM 1186 O HIS A 79 -12.756 5.197 0.278 1.00 0.91 O ATOM 1187 CB HIS A 79 -11.071 5.371 2.564 1.00 0.48 C ATOM 1188 CG HIS A 79 -11.254 6.798 2.995 1.00 0.83 C ATOM 1189 ND1 HIS A 79 -11.285 7.862 2.124 1.00 1.18 N ATOM 1190 CD2 HIS A 79 -11.377 7.328 4.229 1.00 1.15 C ATOM 1191 CE1 HIS A 79 -11.419 8.983 2.812 1.00 1.53 C ATOM 1192 NE2 HIS A 79 -11.477 8.681 4.091 1.00 1.52 N ATOM 0 H HIS A 79 -11.296 2.980 3.408 1.00 0.37 H new ATOM 0 HA HIS A 79 -13.168 5.140 2.988 1.00 0.43 H new ATOM 0 HB2 HIS A 79 -10.364 4.887 3.238 1.00 0.48 H new ATOM 0 HB3 HIS A 79 -10.625 5.357 1.570 1.00 0.48 H new ATOM 0 HD2 HIS A 79 -11.393 6.780 5.159 1.00 1.15 H new ATOM 0 HE1 HIS A 79 -11.472 9.978 2.395 1.00 1.53 H new ATOM 0 HE2 HIS A 79 -11.580 9.349 4.855 1.00 1.52 H new ATOM 1201 N GLN A 80 -13.063 2.985 0.774 1.00 0.41 N ATOM 1202 CA GLN A 80 -13.565 2.544 -0.560 1.00 0.55 C ATOM 1203 C GLN A 80 -14.484 3.589 -1.186 1.00 0.62 C ATOM 1204 O GLN A 80 -15.395 4.099 -0.520 1.00 0.89 O ATOM 1205 CB GLN A 80 -14.372 1.263 -0.403 1.00 0.87 C ATOM 1206 CG GLN A 80 -13.606 0.024 -0.029 1.00 0.64 C ATOM 1207 CD GLN A 80 -12.609 -0.403 -1.072 1.00 0.49 C ATOM 1208 OE1 GLN A 80 -11.560 -1.027 -0.632 1.00 0.57 O flip ATOM 1209 NE2 GLN A 80 -12.787 -0.172 -2.266 1.00 0.51 N flip ATOM 0 H GLN A 80 -12.959 2.218 1.438 1.00 0.41 H new ATOM 0 HA GLN A 80 -12.696 2.392 -1.201 1.00 0.55 H new ATOM 0 HB2 GLN A 80 -15.136 1.433 0.356 1.00 0.87 H new ATOM 0 HB3 GLN A 80 -14.892 1.071 -1.342 1.00 0.87 H new ATOM 0 HG2 GLN A 80 -13.083 0.199 0.911 1.00 0.64 H new ATOM 0 HG3 GLN A 80 -14.310 -0.790 0.144 1.00 0.64 H new ATOM 0 HE21 GLN A 80 -13.626 0.322 -2.570 1.00 0.51 H new ATOM 0 HE22 GLN A 80 -12.096 -0.474 -2.952 1.00 0.51 H new ATOM 1218 N ALA A 81 -14.239 3.912 -2.436 1.00 0.68 N ATOM 1219 CA ALA A 81 -14.989 4.940 -3.116 1.00 0.96 C ATOM 1220 C ALA A 81 -16.395 4.461 -3.430 1.00 1.47 C ATOM 1221 O ALA A 81 -16.561 3.624 -4.345 1.00 1.72 O ATOM 1222 CB ALA A 81 -14.261 5.397 -4.367 1.00 1.11 C ATOM 1223 OXT ALA A 81 -17.344 4.920 -2.765 1.00 2.36 O ATOM 0 H ALA A 81 -13.517 3.471 -3.006 1.00 0.68 H new ATOM 0 HA ALA A 81 -15.076 5.801 -2.453 1.00 0.96 H new ATOM 0 HB1 ALA A 81 -14.844 6.172 -4.864 1.00 1.11 H new ATOM 0 HB2 ALA A 81 -13.284 5.796 -4.094 1.00 1.11 H new ATOM 0 HB3 ALA A 81 -14.131 4.551 -5.042 1.00 1.11 H new TER 1229 ALA A 81 HETATM 1230 C1 SHW A 101 4.340 6.031 4.306 1.00 0.93 C HETATM 1231 O1 SHW A 101 5.527 5.682 4.196 1.00 1.70 O HETATM 1232 S1 SHW A 101 3.765 7.381 5.269 1.00 1.36 S HETATM 1233 C2 SHW A 101 3.230 5.316 3.535 1.00 0.71 C HETATM 1234 C3 SHW A 101 3.038 3.819 3.889 1.00 0.77 C HETATM 1235 O3 SHW A 101 4.237 3.074 3.595 1.00 1.17 O HETATM 1236 C4 SHW A 101 1.873 3.224 3.068 1.00 0.78 C HETATM 1237 C5 SHW A 101 2.096 3.260 1.550 1.00 0.80 C HETATM 1238 C6 SHW A 101 0.987 2.559 0.764 1.00 0.80 C HETATM 1239 C7 SHW A 101 -0.359 3.232 0.938 1.00 0.89 C HETATM 1240 C8 SHW A 101 -1.394 2.526 0.104 1.00 0.85 C HETATM 1241 O23 SHW A 101 13.331 10.495 0.155 1.00 2.15 O HETATM 1242 P24 SHW A 101 12.670 10.151 1.442 1.00 1.48 P HETATM 1243 O26 SHW A 101 13.480 10.213 2.701 1.00 2.11 O HETATM 1244 O27 SHW A 101 11.418 11.066 1.636 1.00 1.55 O HETATM 1245 C28 SHW A 101 10.442 11.134 0.548 1.00 2.06 C HETATM 1246 C29 SHW A 101 9.228 11.980 0.945 1.00 2.78 C HETATM 1247 C30 SHW A 101 9.726 13.388 1.209 1.00 3.46 C HETATM 1248 C31 SHW A 101 8.222 12.007 -0.209 1.00 3.50 C HETATM 1249 C32 SHW A 101 8.520 11.416 2.259 1.00 2.71 C HETATM 1250 O33 SHW A 101 7.285 12.101 2.465 1.00 3.03 O HETATM 1251 C34 SHW A 101 8.132 9.953 2.128 1.00 2.54 C HETATM 1252 O35 SHW A 101 6.956 9.660 1.876 1.00 2.73 O HETATM 1253 N36 SHW A 101 9.066 9.057 2.339 1.00 2.45 N HETATM 1254 C37 SHW A 101 8.852 7.604 2.276 1.00 2.39 C HETATM 1255 C38 SHW A 101 9.269 6.866 3.559 1.00 2.30 C HETATM 1256 C39 SHW A 101 8.387 7.160 4.786 1.00 1.73 C HETATM 1257 O40 SHW A 101 8.686 6.733 5.917 1.00 2.01 O HETATM 1258 N41 SHW A 101 7.307 7.889 4.549 1.00 1.26 N HETATM 1259 C42 SHW A 101 6.341 8.299 5.547 1.00 1.07 C HETATM 1260 C43 SHW A 101 4.965 8.621 4.969 1.00 1.20 C HETATM 0 HO33 SHW A 101 6.539 11.501 2.256 1.00 3.03 H new HETATM 0 HN41 SHW A 101 7.143 8.185 3.587 1.00 1.26 H new HETATM 0 HN36 SHW A 101 10.004 9.391 2.562 1.00 2.45 H new HETATM 0 H43A SHW A 101 5.059 8.770 3.893 1.00 1.20 H new HETATM 0 H42A SHW A 101 6.238 7.507 6.288 1.00 1.07 H new HETATM 0 H38A SHW A 101 9.254 5.793 3.366 1.00 2.30 H new HETATM 0 H37A SHW A 101 7.798 7.408 2.080 1.00 2.39 H new HETATM 0 H31B SHW A 101 8.692 12.440 -1.092 1.00 3.50 H new HETATM 0 H31A SHW A 101 7.898 10.991 -0.433 1.00 3.50 H new HETATM 0 H30B SHW A 101 10.459 13.369 2.015 1.00 3.46 H new HETATM 0 H30A SHW A 101 10.190 13.785 0.306 1.00 3.46 H new HETATM 0 H28A SHW A 101 10.911 11.560 -0.339 1.00 2.06 H new HETATM 0 HO3 SHW A 101 4.602 3.367 2.734 1.00 1.17 H new HETATM 0 H8B SHW A 101 -1.104 2.566 -0.946 1.00 0.85 H new HETATM 0 H8A SHW A 101 -1.468 1.486 0.420 1.00 0.85 H new HETATM 0 H8 SHW A 101 -2.360 3.014 0.233 1.00 0.85 H new HETATM 0 H7A SHW A 101 -0.651 3.215 1.988 1.00 0.89 H new HETATM 0 H7 SHW A 101 -0.293 4.279 0.643 1.00 0.89 H new HETATM 0 H6A SHW A 101 1.249 2.545 -0.294 1.00 0.80 H new HETATM 0 H6 SHW A 101 0.916 1.521 1.089 1.00 0.80 H new HETATM 0 H5A SHW A 101 2.164 4.298 1.223 1.00 0.80 H new HETATM 0 H5 SHW A 101 3.051 2.789 1.318 1.00 0.80 H new HETATM 0 H4A SHW A 101 1.715 2.191 3.377 1.00 0.78 H new HETATM 0 H43 SHW A 101 4.615 9.563 5.392 1.00 1.20 H new HETATM 0 H42 SHW A 101 6.721 9.177 6.069 1.00 1.07 H new HETATM 0 H4 SHW A 101 0.960 3.771 3.304 1.00 0.78 H new HETATM 0 H38 SHW A 101 10.299 7.132 3.797 1.00 2.30 H new HETATM 0 H37 SHW A 101 9.413 7.198 1.434 1.00 2.39 H new HETATM 0 H32 SHW A 101 9.236 11.553 3.069 1.00 2.71 H new HETATM 0 H31 SHW A 101 7.359 12.609 0.075 1.00 3.50 H new HETATM 0 H30 SHW A 101 8.887 14.023 1.495 1.00 3.46 H new HETATM 0 H3 SHW A 101 2.816 3.749 4.954 1.00 0.77 H new HETATM 0 H2A SHW A 101 2.290 5.839 3.715 1.00 0.71 H new HETATM 0 H28 SHW A 101 10.117 10.128 0.284 1.00 2.06 H new HETATM 0 H2 SHW A 101 3.441 5.396 2.469 1.00 0.71 H new