USER MOD reduce.3.24.130724 H: found=0, std=0, add=759, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 747 hydrogens (32 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 NoAdj-H: A 18 HIS HE2 : A 18 HIS NE2 : A 101 HECFE :(H bumps) USER MOD NoAdj-H: A 101 HEC HAC : A 101 HEC CAC : A 17 CYS SG :(H bumps) USER MOD NoAdj-H: A 101 HEC HAB : A 101 HEC CAB : A 14 CYS SG :(H bumps) USER MOD Set 1.1: A 50 MET CE :methyl -179:sc= 0 (180deg=-0.000494) USER MOD Set 1.2: A 76 THR OG1 : rot 63:sc= 1.25 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 142:sc= 1.43 (180deg=0.31) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -158:sc= 0.636 (180deg=-0.0966) USER MOD Single : A 23 ASN : amide:sc= 0.396 X(o=0.4,f=0) USER MOD Single : A 29 HIS : no HE2:sc= 0.0203 X(o=0.02,f=-0.14) USER MOD Single : A 31 ASN : amide:sc= 0.911 K(o=0.91,f=-0.4) USER MOD Single : A 37 THR OG1 : rot -28:sc= 1.2 USER MOD Single : A 45 ASN : amide:sc= 0.102 K(o=0.1,f=-2!) USER MOD Single : A 46 TYR OH : rot -7:sc= 1.14 USER MOD Single : A 47 SER OG : rot 140:sc= 1.28 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.131 K(o=-0.13,f=-0.86) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= 0.797 K(o=0.8,f=-9.4!) USER MOD Single : A 67 THR OG1 : rot -23:sc= 1.54 USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=0.18) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ 145:sc= 0.523 (180deg=0.0973) USER MOD Single : A 78 MET CE :methyl -175:sc= -0.0139 (180deg=-0.067) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 ASN : amide:sc= 0.945 K(o=0.94,f=-5.9!) USER MOD Single : A 95 TYR OH : rot 165:sc= 0 USER MOD Single : A 99 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 100 GLN : amide:sc= 0.0265 K(o=0.026,f=-1.6) USER MOD Single : A 101 HEC O2A : rot -107:sc= 0.648 USER MOD Single : A 101 HEC O2D : rot -130:sc= 0.00344 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.804 1.293 1.772 1.00 0.00 N ATOM 2 CA MET A 1 1.867 0.862 0.353 1.00 0.00 C ATOM 3 C MET A 1 3.354 0.768 -0.101 1.00 0.00 C ATOM 4 O MET A 1 4.028 1.794 -0.222 1.00 0.00 O ATOM 5 CB MET A 1 1.068 1.823 -0.571 1.00 0.00 C ATOM 6 CG MET A 1 -0.461 1.895 -0.381 1.00 0.00 C ATOM 7 SD MET A 1 -0.880 2.744 1.157 1.00 0.00 S ATOM 8 CE MET A 1 -2.590 3.196 0.821 1.00 0.00 C ATOM 0 H1 MET A 1 1.000 1.940 1.903 1.00 0.00 H new ATOM 0 H2 MET A 1 1.681 0.460 2.383 1.00 0.00 H new ATOM 0 H3 MET A 1 2.687 1.781 2.026 1.00 0.00 H new ATOM 0 HA MET A 1 1.405 -0.122 0.272 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.470 2.827 -0.438 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.264 1.535 -1.604 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.912 2.418 -1.224 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.878 0.888 -0.370 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.000 3.731 1.677 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.631 3.836 -0.060 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.176 2.295 0.642 1.00 0.00 H new ATOM 19 N ALA A 2 3.856 -0.448 -0.390 1.00 0.00 N ATOM 20 CA ALA A 2 5.222 -0.646 -0.957 1.00 0.00 C ATOM 21 C ALA A 2 5.189 -1.186 -2.427 1.00 0.00 C ATOM 22 O ALA A 2 5.597 -2.316 -2.714 1.00 0.00 O ATOM 23 CB ALA A 2 5.969 -1.553 0.043 1.00 0.00 C ATOM 0 H ALA A 2 3.341 -1.316 -0.243 1.00 0.00 H new ATOM 0 HA ALA A 2 5.756 0.298 -1.063 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.981 -1.736 -0.318 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.013 -1.063 1.016 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.441 -2.502 0.138 1.00 0.00 H new ATOM 29 N ASP A 3 4.712 -0.354 -3.371 1.00 0.00 N ATOM 30 CA ASP A 3 4.523 -0.741 -4.793 1.00 0.00 C ATOM 31 C ASP A 3 5.626 -0.084 -5.706 1.00 0.00 C ATOM 32 O ASP A 3 5.609 1.145 -5.854 1.00 0.00 O ATOM 33 CB ASP A 3 3.079 -0.329 -5.187 1.00 0.00 C ATOM 34 CG ASP A 3 2.648 -0.797 -6.575 1.00 0.00 C ATOM 35 OD1 ASP A 3 2.920 -0.196 -7.610 1.00 0.00 O ATOM 36 OD2 ASP A 3 1.945 -1.962 -6.537 1.00 0.00 O ATOM 0 H ASP A 3 4.444 0.610 -3.175 1.00 0.00 H new ATOM 0 HA ASP A 3 4.640 -1.815 -4.934 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.385 -0.731 -4.449 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.998 0.757 -5.141 1.00 0.00 H new ATOM 41 N PRO A 4 6.551 -0.830 -6.382 1.00 0.00 N ATOM 42 CA PRO A 4 7.569 -0.219 -7.287 1.00 0.00 C ATOM 43 C PRO A 4 7.084 0.415 -8.638 1.00 0.00 C ATOM 44 O PRO A 4 7.712 1.367 -9.110 1.00 0.00 O ATOM 45 CB PRO A 4 8.590 -1.361 -7.448 1.00 0.00 C ATOM 46 CG PRO A 4 7.837 -2.661 -7.170 1.00 0.00 C ATOM 47 CD PRO A 4 6.714 -2.287 -6.206 1.00 0.00 C ATOM 0 HA PRO A 4 7.970 0.694 -6.848 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.012 -1.365 -8.453 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.421 -1.238 -6.754 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.438 -3.087 -8.090 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.497 -3.410 -6.732 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.794 -2.821 -6.441 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.973 -2.537 -5.177 1.00 0.00 H new ATOM 55 N ALA A 5 5.967 -0.054 -9.229 1.00 0.00 N ATOM 56 CA ALA A 5 5.285 0.643 -10.360 1.00 0.00 C ATOM 57 C ALA A 5 4.699 2.065 -10.047 1.00 0.00 C ATOM 58 O ALA A 5 4.886 2.990 -10.842 1.00 0.00 O ATOM 59 CB ALA A 5 4.224 -0.326 -10.913 1.00 0.00 C ATOM 0 H ALA A 5 5.508 -0.919 -8.945 1.00 0.00 H new ATOM 0 HA ALA A 5 6.042 0.881 -11.107 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.699 0.145 -11.744 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.710 -1.238 -11.260 1.00 0.00 H new ATOM 0 HB3 ALA A 5 3.511 -0.572 -10.126 1.00 0.00 H new ATOM 65 N ALA A 6 4.058 2.277 -8.881 1.00 0.00 N ATOM 66 CA ALA A 6 3.871 3.642 -8.314 1.00 0.00 C ATOM 67 C ALA A 6 5.172 4.392 -7.853 1.00 0.00 C ATOM 68 O ALA A 6 5.244 5.615 -7.990 1.00 0.00 O ATOM 69 CB ALA A 6 2.846 3.514 -7.174 1.00 0.00 C ATOM 0 H ALA A 6 3.661 1.531 -8.311 1.00 0.00 H new ATOM 0 HA ALA A 6 3.517 4.285 -9.120 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.676 4.493 -6.726 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.907 3.128 -7.571 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.228 2.830 -6.416 1.00 0.00 H new ATOM 75 N GLY A 7 6.209 3.697 -7.352 1.00 0.00 N ATOM 76 CA GLY A 7 7.537 4.312 -7.076 1.00 0.00 C ATOM 77 C GLY A 7 8.328 4.938 -8.249 1.00 0.00 C ATOM 78 O GLY A 7 8.936 5.991 -8.055 1.00 0.00 O ATOM 0 H GLY A 7 6.160 2.703 -7.126 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.391 5.088 -6.325 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.168 3.546 -6.624 1.00 0.00 H new ATOM 82 N GLU A 8 8.312 4.336 -9.451 1.00 0.00 N ATOM 83 CA GLU A 8 8.855 4.978 -10.689 1.00 0.00 C ATOM 84 C GLU A 8 8.169 6.306 -11.162 1.00 0.00 C ATOM 85 O GLU A 8 8.885 7.230 -11.558 1.00 0.00 O ATOM 86 CB GLU A 8 9.025 3.929 -11.820 1.00 0.00 C ATOM 87 CG GLU A 8 7.748 3.283 -12.404 1.00 0.00 C ATOM 88 CD GLU A 8 8.030 2.241 -13.481 1.00 0.00 C ATOM 89 OE1 GLU A 8 8.222 0.997 -12.961 1.00 0.00 O ATOM 90 OE2 GLU A 8 8.079 2.493 -14.680 1.00 0.00 O ATOM 0 H GLU A 8 7.930 3.403 -9.605 1.00 0.00 H new ATOM 0 HA GLU A 8 9.839 5.345 -10.399 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.564 4.405 -12.639 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.662 3.129 -11.442 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.185 2.815 -11.596 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.114 4.065 -12.823 1.00 0.00 H new ATOM 97 N LYS A 9 6.827 6.447 -11.071 1.00 0.00 N ATOM 98 CA LYS A 9 6.156 7.782 -11.190 1.00 0.00 C ATOM 99 C LYS A 9 6.546 8.839 -10.097 1.00 0.00 C ATOM 100 O LYS A 9 6.807 9.996 -10.437 1.00 0.00 O ATOM 101 CB LYS A 9 4.622 7.639 -11.401 1.00 0.00 C ATOM 102 CG LYS A 9 3.750 7.126 -10.240 1.00 0.00 C ATOM 103 CD LYS A 9 2.236 7.264 -10.516 1.00 0.00 C ATOM 104 CE LYS A 9 1.314 6.722 -9.408 1.00 0.00 C ATOM 105 NZ LYS A 9 1.369 7.548 -8.183 1.00 0.00 N ATOM 0 H LYS A 9 6.185 5.669 -10.918 1.00 0.00 H new ATOM 0 HA LYS A 9 6.568 8.221 -12.099 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.238 8.617 -11.693 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.468 6.970 -12.248 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.985 6.079 -10.051 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.000 7.677 -9.334 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.007 8.318 -10.674 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.004 6.745 -11.446 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.288 6.688 -9.775 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.601 5.698 -9.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.733 7.146 -7.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.342 7.561 -7.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.070 8.519 -8.405 1.00 0.00 H new ATOM 118 N VAL A 10 6.658 8.440 -8.813 1.00 0.00 N ATOM 119 CA VAL A 10 7.255 9.295 -7.735 1.00 0.00 C ATOM 120 C VAL A 10 8.773 9.649 -7.975 1.00 0.00 C ATOM 121 O VAL A 10 9.156 10.799 -7.741 1.00 0.00 O ATOM 122 CB VAL A 10 6.967 8.686 -6.316 1.00 0.00 C ATOM 123 CG1 VAL A 10 7.469 9.584 -5.160 1.00 0.00 C ATOM 124 CG2 VAL A 10 5.469 8.409 -6.029 1.00 0.00 C ATOM 0 H VAL A 10 6.344 7.527 -8.484 1.00 0.00 H new ATOM 0 HA VAL A 10 6.753 10.261 -7.778 1.00 0.00 H new ATOM 0 HB VAL A 10 7.514 7.744 -6.350 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.241 9.110 -4.205 1.00 0.00 H new ATOM 0 HG12 VAL A 10 8.547 9.722 -5.248 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.973 10.553 -5.211 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.362 7.990 -5.029 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.908 9.341 -6.094 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.083 7.701 -6.762 1.00 0.00 H new ATOM 134 N PHE A 11 9.621 8.723 -8.481 1.00 0.00 N ATOM 135 CA PHE A 11 11.007 9.043 -8.938 1.00 0.00 C ATOM 136 C PHE A 11 11.148 10.172 -10.026 1.00 0.00 C ATOM 137 O PHE A 11 12.188 10.829 -10.040 1.00 0.00 O ATOM 138 CB PHE A 11 11.733 7.720 -9.343 1.00 0.00 C ATOM 139 CG PHE A 11 13.271 7.838 -9.473 1.00 0.00 C ATOM 140 CD1 PHE A 11 14.097 7.674 -8.357 1.00 0.00 C ATOM 141 CD2 PHE A 11 13.846 8.215 -10.691 1.00 0.00 C ATOM 142 CE1 PHE A 11 15.457 7.959 -8.438 1.00 0.00 C ATOM 143 CE2 PHE A 11 15.204 8.526 -10.765 1.00 0.00 C ATOM 144 CZ PHE A 11 16.005 8.414 -9.634 1.00 0.00 C ATOM 0 H PHE A 11 9.373 7.739 -8.586 1.00 0.00 H new ATOM 0 HA PHE A 11 11.503 9.500 -8.082 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.503 6.954 -8.602 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.327 7.376 -10.294 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.677 7.324 -7.426 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.235 8.266 -11.580 1.00 0.00 H new ATOM 0 HE1 PHE A 11 16.088 7.827 -7.572 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.633 8.854 -11.700 1.00 0.00 H new ATOM 0 HZ PHE A 11 17.051 8.680 -9.683 1.00 0.00 H new ATOM 154 N GLY A 12 10.141 10.469 -10.876 1.00 0.00 N ATOM 155 CA GLY A 12 10.116 11.727 -11.690 1.00 0.00 C ATOM 156 C GLY A 12 10.316 13.105 -10.992 1.00 0.00 C ATOM 157 O GLY A 12 10.890 14.008 -11.601 1.00 0.00 O ATOM 0 H GLY A 12 9.333 9.864 -11.024 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.887 11.635 -12.455 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.157 11.761 -12.207 1.00 0.00 H new ATOM 161 N LYS A 13 9.929 13.244 -9.712 1.00 0.00 N ATOM 162 CA LYS A 13 10.448 14.325 -8.811 1.00 0.00 C ATOM 163 C LYS A 13 12.009 14.359 -8.593 1.00 0.00 C ATOM 164 O LYS A 13 12.599 15.438 -8.503 1.00 0.00 O ATOM 165 CB LYS A 13 9.740 14.185 -7.432 1.00 0.00 C ATOM 166 CG LYS A 13 8.212 14.427 -7.397 1.00 0.00 C ATOM 167 CD LYS A 13 7.612 14.070 -6.020 1.00 0.00 C ATOM 168 CE LYS A 13 6.085 14.235 -5.916 1.00 0.00 C ATOM 169 NZ LYS A 13 5.699 15.657 -5.803 1.00 0.00 N ATOM 0 H LYS A 13 9.255 12.624 -9.262 1.00 0.00 H new ATOM 0 HA LYS A 13 10.223 15.265 -9.315 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.932 13.181 -7.053 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.209 14.883 -6.738 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.003 15.472 -7.626 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.730 13.829 -8.171 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.868 13.037 -5.785 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.083 14.695 -5.262 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.610 13.797 -6.794 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.717 13.687 -5.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.664 15.731 -5.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.132 16.068 -4.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.029 16.174 -6.643 1.00 0.00 H new ATOM 182 N CYS A 14 12.657 13.187 -8.485 1.00 0.00 N ATOM 183 CA CYS A 14 14.132 13.046 -8.377 1.00 0.00 C ATOM 184 C CYS A 14 14.935 13.099 -9.736 1.00 0.00 C ATOM 185 O CYS A 14 16.072 13.577 -9.731 1.00 0.00 O ATOM 186 CB CYS A 14 14.378 11.718 -7.610 1.00 0.00 C ATOM 187 SG CYS A 14 13.139 11.322 -6.325 1.00 0.00 S ATOM 0 H CYS A 14 12.169 12.292 -8.469 1.00 0.00 H new ATOM 0 HA CYS A 14 14.523 13.917 -7.850 1.00 0.00 H new ATOM 0 HB2 CYS A 14 14.405 10.900 -8.330 1.00 0.00 H new ATOM 0 HB3 CYS A 14 15.362 11.764 -7.142 1.00 0.00 H new ATOM 192 N LYS A 15 14.366 12.620 -10.871 1.00 0.00 N ATOM 193 CA LYS A 15 15.054 12.483 -12.199 1.00 0.00 C ATOM 194 C LYS A 15 15.930 13.658 -12.741 1.00 0.00 C ATOM 195 O LYS A 15 17.036 13.403 -13.226 1.00 0.00 O ATOM 196 CB LYS A 15 14.003 12.102 -13.293 1.00 0.00 C ATOM 197 CG LYS A 15 13.519 10.638 -13.291 1.00 0.00 C ATOM 198 CD LYS A 15 12.505 10.273 -14.396 1.00 0.00 C ATOM 199 CE LYS A 15 13.123 10.148 -15.797 1.00 0.00 C ATOM 200 NZ LYS A 15 12.104 9.707 -16.768 1.00 0.00 N ATOM 0 H LYS A 15 13.395 12.309 -10.899 1.00 0.00 H new ATOM 0 HA LYS A 15 15.791 11.707 -11.989 1.00 0.00 H new ATOM 0 HB2 LYS A 15 13.135 12.750 -13.174 1.00 0.00 H new ATOM 0 HB3 LYS A 15 14.432 12.320 -14.271 1.00 0.00 H new ATOM 0 HG2 LYS A 15 14.387 9.986 -13.389 1.00 0.00 H new ATOM 0 HG3 LYS A 15 13.067 10.424 -12.322 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.025 9.329 -14.137 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.723 11.032 -14.422 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.538 11.107 -16.106 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.948 9.436 -15.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.535 9.627 -17.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.727 8.782 -16.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.330 10.401 -16.799 1.00 0.00 H new ATOM 213 N ALA A 16 15.453 14.917 -12.693 1.00 0.00 N ATOM 214 CA ALA A 16 16.261 16.100 -13.111 1.00 0.00 C ATOM 215 C ALA A 16 17.646 16.298 -12.402 1.00 0.00 C ATOM 216 O ALA A 16 18.626 16.666 -13.057 1.00 0.00 O ATOM 217 CB ALA A 16 15.345 17.330 -12.960 1.00 0.00 C ATOM 0 H ALA A 16 14.514 15.150 -12.370 1.00 0.00 H new ATOM 0 HA ALA A 16 16.575 15.936 -14.142 1.00 0.00 H new ATOM 0 HB1 ALA A 16 15.889 18.227 -13.254 1.00 0.00 H new ATOM 0 HB2 ALA A 16 14.469 17.212 -13.598 1.00 0.00 H new ATOM 0 HB3 ALA A 16 15.028 17.422 -11.921 1.00 0.00 H new ATOM 223 N CYS A 17 17.728 16.019 -11.089 1.00 0.00 N ATOM 224 CA CYS A 17 19.013 15.956 -10.355 1.00 0.00 C ATOM 225 C CYS A 17 19.712 14.552 -10.318 1.00 0.00 C ATOM 226 O CYS A 17 20.936 14.498 -10.480 1.00 0.00 O ATOM 227 CB CYS A 17 18.742 16.487 -8.936 1.00 0.00 C ATOM 228 SG CYS A 17 17.836 18.068 -8.924 1.00 0.00 S ATOM 0 H CYS A 17 16.913 15.831 -10.506 1.00 0.00 H new ATOM 0 HA CYS A 17 19.734 16.568 -10.897 1.00 0.00 H new ATOM 0 HB2 CYS A 17 18.171 15.744 -8.380 1.00 0.00 H new ATOM 0 HB3 CYS A 17 19.691 16.615 -8.415 1.00 0.00 H new ATOM 233 N HIS A 18 18.974 13.450 -10.073 1.00 0.00 N ATOM 234 CA HIS A 18 19.553 12.106 -9.792 1.00 0.00 C ATOM 235 C HIS A 18 19.260 11.088 -10.936 1.00 0.00 C ATOM 236 O HIS A 18 18.114 10.926 -11.370 1.00 0.00 O ATOM 237 CB HIS A 18 18.919 11.561 -8.490 1.00 0.00 C ATOM 238 CG HIS A 18 19.373 12.214 -7.191 1.00 0.00 C ATOM 239 ND1 HIS A 18 20.496 11.829 -6.506 1.00 0.00 N ATOM 240 CD2 HIS A 18 18.559 12.984 -6.367 1.00 0.00 C ATOM 241 CE1 HIS A 18 20.226 12.326 -5.268 1.00 0.00 C ATOM 242 NE2 HIS A 18 19.048 13.028 -5.050 1.00 0.00 N ATOM 0 H HIS A 18 17.954 13.460 -10.063 1.00 0.00 H new ATOM 0 HA HIS A 18 20.633 12.219 -9.703 1.00 0.00 H new ATOM 0 HB2 HIS A 18 17.837 11.668 -8.566 1.00 0.00 H new ATOM 0 HB3 HIS A 18 19.130 10.493 -8.428 1.00 0.00 H new ATOM 0 HD1 HIS A 18 21.311 11.311 -6.834 1.00 0.00 H new ATOM 0 HD2 HIS A 18 17.662 13.486 -6.698 1.00 0.00 H new ATOM 0 HE1 HIS A 18 20.925 12.175 -4.459 1.00 0.00 H new ATOM 250 N LYS A 19 20.295 10.350 -11.372 1.00 0.00 N ATOM 251 CA LYS A 19 20.196 9.444 -12.549 1.00 0.00 C ATOM 252 C LYS A 19 20.442 7.958 -12.137 1.00 0.00 C ATOM 253 O LYS A 19 21.417 7.622 -11.458 1.00 0.00 O ATOM 254 CB LYS A 19 21.186 9.906 -13.656 1.00 0.00 C ATOM 255 CG LYS A 19 20.851 11.243 -14.369 1.00 0.00 C ATOM 256 CD LYS A 19 21.429 12.509 -13.694 1.00 0.00 C ATOM 257 CE LYS A 19 20.786 13.799 -14.230 1.00 0.00 C ATOM 258 NZ LYS A 19 21.244 14.964 -13.448 1.00 0.00 N ATOM 0 H LYS A 19 21.215 10.357 -10.932 1.00 0.00 H new ATOM 0 HA LYS A 19 19.185 9.498 -12.952 1.00 0.00 H new ATOM 0 HB2 LYS A 19 22.177 9.995 -13.212 1.00 0.00 H new ATOM 0 HB3 LYS A 19 21.244 9.122 -14.411 1.00 0.00 H new ATOM 0 HG2 LYS A 19 21.223 11.194 -15.393 1.00 0.00 H new ATOM 0 HG3 LYS A 19 19.767 11.344 -14.428 1.00 0.00 H new ATOM 0 HD2 LYS A 19 21.273 12.448 -12.617 1.00 0.00 H new ATOM 0 HD3 LYS A 19 22.506 12.547 -13.858 1.00 0.00 H new ATOM 0 HE2 LYS A 19 21.045 13.933 -15.280 1.00 0.00 H new ATOM 0 HE3 LYS A 19 19.700 13.721 -14.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 20.560 15.741 -13.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 21.322 14.700 -12.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 22.173 15.273 -13.798 1.00 0.00 H new ATOM 271 N LEU A 20 19.563 7.052 -12.598 1.00 0.00 N ATOM 272 CA LEU A 20 19.671 5.587 -12.300 1.00 0.00 C ATOM 273 C LEU A 20 20.688 4.753 -13.151 1.00 0.00 C ATOM 274 O LEU A 20 20.944 3.604 -12.786 1.00 0.00 O ATOM 275 CB LEU A 20 18.247 4.962 -12.371 1.00 0.00 C ATOM 276 CG LEU A 20 17.254 5.401 -11.264 1.00 0.00 C ATOM 277 CD1 LEU A 20 15.820 5.015 -11.642 1.00 0.00 C ATOM 278 CD2 LEU A 20 17.585 4.811 -9.884 1.00 0.00 C ATOM 0 H LEU A 20 18.762 7.295 -13.181 1.00 0.00 H new ATOM 0 HA LEU A 20 20.100 5.532 -11.299 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.812 5.208 -13.340 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.346 3.877 -12.333 1.00 0.00 H new ATOM 0 HG LEU A 20 17.348 6.484 -11.190 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.138 5.331 -10.853 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.546 5.505 -12.576 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.755 3.934 -11.766 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.852 5.157 -9.155 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.557 3.723 -9.937 1.00 0.00 H new ATOM 0 HD23 LEU A 20 18.580 5.134 -9.579 1.00 0.00 H new ATOM 290 N ASP A 21 21.299 5.286 -14.227 1.00 0.00 N ATOM 291 CA ASP A 21 22.360 4.569 -15.003 1.00 0.00 C ATOM 292 C ASP A 21 23.798 5.100 -14.663 1.00 0.00 C ATOM 293 O ASP A 21 24.531 5.565 -15.539 1.00 0.00 O ATOM 294 CB ASP A 21 22.005 4.654 -16.515 1.00 0.00 C ATOM 295 CG ASP A 21 20.779 3.848 -16.945 1.00 0.00 C ATOM 296 OD1 ASP A 21 20.806 2.647 -17.193 1.00 0.00 O ATOM 297 OD2 ASP A 21 19.653 4.610 -17.019 1.00 0.00 O ATOM 0 H ASP A 21 21.083 6.215 -14.589 1.00 0.00 H new ATOM 0 HA ASP A 21 22.385 3.518 -14.717 1.00 0.00 H new ATOM 0 HB2 ASP A 21 21.841 5.700 -16.774 1.00 0.00 H new ATOM 0 HB3 ASP A 21 22.864 4.313 -17.093 1.00 0.00 H new ATOM 302 N GLY A 22 24.207 5.028 -13.379 1.00 0.00 N ATOM 303 CA GLY A 22 25.572 5.430 -12.919 1.00 0.00 C ATOM 304 C GLY A 22 26.115 6.862 -13.173 1.00 0.00 C ATOM 305 O GLY A 22 27.333 7.040 -13.194 1.00 0.00 O ATOM 0 H GLY A 22 23.608 4.691 -12.625 1.00 0.00 H new ATOM 0 HA2 GLY A 22 25.608 5.262 -11.843 1.00 0.00 H new ATOM 0 HA3 GLY A 22 26.279 4.736 -13.374 1.00 0.00 H new ATOM 309 N ASN A 23 25.243 7.867 -13.349 1.00 0.00 N ATOM 310 CA ASN A 23 25.654 9.259 -13.676 1.00 0.00 C ATOM 311 C ASN A 23 25.477 10.192 -12.437 1.00 0.00 C ATOM 312 O ASN A 23 24.374 10.365 -11.907 1.00 0.00 O ATOM 313 CB ASN A 23 24.841 9.755 -14.907 1.00 0.00 C ATOM 314 CG ASN A 23 25.410 9.366 -16.276 1.00 0.00 C ATOM 315 OD1 ASN A 23 26.075 10.151 -16.940 1.00 0.00 O ATOM 316 ND2 ASN A 23 25.180 8.169 -16.758 1.00 0.00 N ATOM 0 H ASN A 23 24.233 7.747 -13.271 1.00 0.00 H new ATOM 0 HA ASN A 23 26.713 9.281 -13.934 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.826 9.365 -14.831 1.00 0.00 H new ATOM 0 HB3 ASN A 23 24.769 10.842 -14.859 1.00 0.00 H new ATOM 0 HD21 ASN A 23 25.553 7.906 -17.670 1.00 0.00 H new ATOM 0 HD22 ASN A 23 24.628 7.500 -16.221 1.00 0.00 H new ATOM 323 N ASP A 24 26.584 10.825 -12.017 1.00 0.00 N ATOM 324 CA ASP A 24 26.580 11.858 -10.945 1.00 0.00 C ATOM 325 C ASP A 24 26.445 13.274 -11.588 1.00 0.00 C ATOM 326 O ASP A 24 27.409 13.793 -12.161 1.00 0.00 O ATOM 327 CB ASP A 24 27.892 11.702 -10.120 1.00 0.00 C ATOM 328 CG ASP A 24 27.972 10.480 -9.198 1.00 0.00 C ATOM 329 OD1 ASP A 24 27.014 9.764 -8.921 1.00 0.00 O ATOM 330 OD2 ASP A 24 29.227 10.291 -8.701 1.00 0.00 O ATOM 0 H ASP A 24 27.510 10.642 -12.404 1.00 0.00 H new ATOM 0 HA ASP A 24 25.732 11.732 -10.272 1.00 0.00 H new ATOM 0 HB2 ASP A 24 28.731 11.662 -10.815 1.00 0.00 H new ATOM 0 HB3 ASP A 24 28.023 12.598 -9.513 1.00 0.00 H new ATOM 335 N GLY A 25 25.244 13.878 -11.519 1.00 0.00 N ATOM 336 CA GLY A 25 24.979 15.206 -12.139 1.00 0.00 C ATOM 337 C GLY A 25 24.880 16.336 -11.101 1.00 0.00 C ATOM 338 O GLY A 25 25.887 16.724 -10.504 1.00 0.00 O ATOM 0 H GLY A 25 24.438 13.474 -11.042 1.00 0.00 H new ATOM 0 HA2 GLY A 25 25.775 15.437 -12.847 1.00 0.00 H new ATOM 0 HA3 GLY A 25 24.050 15.158 -12.708 1.00 0.00 H new ATOM 342 N VAL A 26 23.661 16.840 -10.859 1.00 0.00 N ATOM 343 CA VAL A 26 23.382 17.725 -9.678 1.00 0.00 C ATOM 344 C VAL A 26 23.369 16.897 -8.341 1.00 0.00 C ATOM 345 O VAL A 26 24.047 17.290 -7.390 1.00 0.00 O ATOM 346 CB VAL A 26 22.104 18.612 -9.895 1.00 0.00 C ATOM 347 CG1 VAL A 26 21.801 19.567 -8.715 1.00 0.00 C ATOM 348 CG2 VAL A 26 22.147 19.486 -11.172 1.00 0.00 C ATOM 0 H VAL A 26 22.848 16.662 -11.449 1.00 0.00 H new ATOM 0 HA VAL A 26 24.203 18.436 -9.582 1.00 0.00 H new ATOM 0 HB VAL A 26 21.319 17.862 -9.987 1.00 0.00 H new ATOM 0 HG11 VAL A 26 20.905 20.147 -8.937 1.00 0.00 H new ATOM 0 HG12 VAL A 26 21.641 18.985 -7.808 1.00 0.00 H new ATOM 0 HG13 VAL A 26 22.643 20.243 -8.568 1.00 0.00 H new ATOM 0 HG21 VAL A 26 21.228 20.067 -11.247 1.00 0.00 H new ATOM 0 HG22 VAL A 26 23.000 20.162 -11.121 1.00 0.00 H new ATOM 0 HG23 VAL A 26 22.243 18.845 -12.048 1.00 0.00 H new ATOM 358 N GLY A 27 22.636 15.768 -8.278 1.00 0.00 N ATOM 359 CA GLY A 27 22.819 14.754 -7.209 1.00 0.00 C ATOM 360 C GLY A 27 23.563 13.456 -7.654 1.00 0.00 C ATOM 361 O GLY A 27 23.699 13.211 -8.861 1.00 0.00 O ATOM 0 H GLY A 27 21.910 15.531 -8.954 1.00 0.00 H new ATOM 0 HA2 GLY A 27 23.373 15.209 -6.388 1.00 0.00 H new ATOM 0 HA3 GLY A 27 21.839 14.478 -6.819 1.00 0.00 H new ATOM 365 N PRO A 28 24.034 12.567 -6.729 1.00 0.00 N ATOM 366 CA PRO A 28 24.682 11.278 -7.108 1.00 0.00 C ATOM 367 C PRO A 28 23.718 10.198 -7.704 1.00 0.00 C ATOM 368 O PRO A 28 22.492 10.311 -7.625 1.00 0.00 O ATOM 369 CB PRO A 28 25.308 10.853 -5.761 1.00 0.00 C ATOM 370 CG PRO A 28 24.375 11.431 -4.698 1.00 0.00 C ATOM 371 CD PRO A 28 23.984 12.790 -5.270 1.00 0.00 C ATOM 0 HA PRO A 28 25.392 11.389 -7.928 1.00 0.00 H new ATOM 0 HB2 PRO A 28 25.375 9.768 -5.681 1.00 0.00 H new ATOM 0 HB3 PRO A 28 26.320 11.244 -5.654 1.00 0.00 H new ATOM 0 HG2 PRO A 28 23.503 10.796 -4.540 1.00 0.00 H new ATOM 0 HG3 PRO A 28 24.876 11.530 -3.735 1.00 0.00 H new ATOM 0 HD2 PRO A 28 22.990 13.094 -4.943 1.00 0.00 H new ATOM 0 HD3 PRO A 28 24.676 13.573 -4.958 1.00 0.00 H new ATOM 379 N HIS A 29 24.266 9.109 -8.265 1.00 0.00 N ATOM 380 CA HIS A 29 23.440 7.997 -8.813 1.00 0.00 C ATOM 381 C HIS A 29 22.623 7.227 -7.716 1.00 0.00 C ATOM 382 O HIS A 29 23.188 6.733 -6.732 1.00 0.00 O ATOM 383 CB HIS A 29 24.312 7.084 -9.718 1.00 0.00 C ATOM 384 CG HIS A 29 25.363 6.190 -9.047 1.00 0.00 C ATOM 385 ND1 HIS A 29 26.680 6.567 -8.836 1.00 0.00 N ATOM 386 CD2 HIS A 29 25.156 4.864 -8.634 1.00 0.00 C ATOM 387 CE1 HIS A 29 27.157 5.403 -8.290 1.00 0.00 C ATOM 388 NE2 HIS A 29 26.320 4.334 -8.116 1.00 0.00 N ATOM 0 H HIS A 29 25.272 8.965 -8.356 1.00 0.00 H new ATOM 0 HA HIS A 29 22.664 8.430 -9.444 1.00 0.00 H new ATOM 0 HB2 HIS A 29 23.641 6.440 -10.287 1.00 0.00 H new ATOM 0 HB3 HIS A 29 24.827 7.722 -10.437 1.00 0.00 H new ATOM 0 HD1 HIS A 29 27.154 7.449 -9.030 1.00 0.00 H new ATOM 0 HD2 HIS A 29 24.218 4.334 -8.711 1.00 0.00 H new ATOM 0 HE1 HIS A 29 28.194 5.330 -7.997 1.00 0.00 H new ATOM 396 N LEU A 30 21.290 7.136 -7.875 1.00 0.00 N ATOM 397 CA LEU A 30 20.415 6.414 -6.896 1.00 0.00 C ATOM 398 C LEU A 30 20.161 4.891 -7.163 1.00 0.00 C ATOM 399 O LEU A 30 19.432 4.274 -6.379 1.00 0.00 O ATOM 400 CB LEU A 30 19.099 7.215 -6.669 1.00 0.00 C ATOM 401 CG LEU A 30 19.215 8.582 -5.941 1.00 0.00 C ATOM 402 CD1 LEU A 30 17.842 9.273 -5.889 1.00 0.00 C ATOM 403 CD2 LEU A 30 19.761 8.498 -4.503 1.00 0.00 C ATOM 0 H LEU A 30 20.786 7.546 -8.661 1.00 0.00 H new ATOM 0 HA LEU A 30 20.992 6.381 -5.972 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.637 7.388 -7.641 1.00 0.00 H new ATOM 0 HB3 LEU A 30 18.415 6.586 -6.099 1.00 0.00 H new ATOM 0 HG LEU A 30 19.936 9.153 -6.527 1.00 0.00 H new ATOM 0 HD11 LEU A 30 17.936 10.230 -5.376 1.00 0.00 H new ATOM 0 HD12 LEU A 30 17.479 9.439 -6.903 1.00 0.00 H new ATOM 0 HD13 LEU A 30 17.137 8.640 -5.350 1.00 0.00 H new ATOM 0 HD21 LEU A 30 19.808 9.498 -4.073 1.00 0.00 H new ATOM 0 HD22 LEU A 30 19.102 7.874 -3.900 1.00 0.00 H new ATOM 0 HD23 LEU A 30 20.760 8.062 -4.518 1.00 0.00 H new ATOM 415 N ASN A 31 20.812 4.235 -8.154 1.00 0.00 N ATOM 416 CA ASN A 31 20.947 2.750 -8.153 1.00 0.00 C ATOM 417 C ASN A 31 21.868 2.272 -6.980 1.00 0.00 C ATOM 418 O ASN A 31 22.979 2.785 -6.793 1.00 0.00 O ATOM 419 CB ASN A 31 21.329 2.178 -9.548 1.00 0.00 C ATOM 420 CG ASN A 31 22.791 2.276 -10.017 1.00 0.00 C ATOM 421 OD1 ASN A 31 23.717 1.736 -9.426 1.00 0.00 O ATOM 422 ND2 ASN A 31 23.070 2.916 -11.118 1.00 0.00 N ATOM 0 H ASN A 31 21.246 4.697 -8.953 1.00 0.00 H new ATOM 0 HA ASN A 31 19.964 2.323 -7.956 1.00 0.00 H new ATOM 0 HB2 ASN A 31 21.049 1.125 -9.560 1.00 0.00 H new ATOM 0 HB3 ASN A 31 20.710 2.681 -10.291 1.00 0.00 H new ATOM 0 HD21 ASN A 31 24.031 2.953 -11.457 1.00 0.00 H new ATOM 0 HD22 ASN A 31 22.327 3.380 -11.641 1.00 0.00 H new ATOM 429 N GLY A 32 21.364 1.351 -6.148 1.00 0.00 N ATOM 430 CA GLY A 32 22.100 0.900 -4.938 1.00 0.00 C ATOM 431 C GLY A 32 22.211 1.935 -3.801 1.00 0.00 C ATOM 432 O GLY A 32 23.322 2.219 -3.358 1.00 0.00 O ATOM 0 H GLY A 32 20.458 0.901 -6.280 1.00 0.00 H new ATOM 0 HA2 GLY A 32 21.609 0.009 -4.547 1.00 0.00 H new ATOM 0 HA3 GLY A 32 23.106 0.605 -5.236 1.00 0.00 H new ATOM 436 N VAL A 33 21.080 2.497 -3.350 1.00 0.00 N ATOM 437 CA VAL A 33 21.030 3.442 -2.187 1.00 0.00 C ATOM 438 C VAL A 33 20.411 2.845 -0.873 1.00 0.00 C ATOM 439 O VAL A 33 20.801 3.286 0.211 1.00 0.00 O ATOM 440 CB VAL A 33 20.427 4.823 -2.619 1.00 0.00 C ATOM 441 CG1 VAL A 33 18.905 4.800 -2.878 1.00 0.00 C ATOM 442 CG2 VAL A 33 20.756 5.963 -1.621 1.00 0.00 C ATOM 0 H VAL A 33 20.167 2.320 -3.769 1.00 0.00 H new ATOM 0 HA VAL A 33 22.063 3.621 -1.890 1.00 0.00 H new ATOM 0 HB VAL A 33 20.919 5.026 -3.570 1.00 0.00 H new ATOM 0 HG11 VAL A 33 18.571 5.795 -3.172 1.00 0.00 H new ATOM 0 HG12 VAL A 33 18.682 4.092 -3.676 1.00 0.00 H new ATOM 0 HG13 VAL A 33 18.386 4.497 -1.969 1.00 0.00 H new ATOM 0 HG21 VAL A 33 20.312 6.894 -1.973 1.00 0.00 H new ATOM 0 HG22 VAL A 33 20.350 5.716 -0.640 1.00 0.00 H new ATOM 0 HG23 VAL A 33 21.837 6.081 -1.547 1.00 0.00 H new ATOM 452 N VAL A 34 19.467 1.882 -0.929 1.00 0.00 N ATOM 453 CA VAL A 34 18.775 1.338 0.280 1.00 0.00 C ATOM 454 C VAL A 34 19.717 0.301 0.984 1.00 0.00 C ATOM 455 O VAL A 34 19.870 -0.839 0.534 1.00 0.00 O ATOM 456 CB VAL A 34 17.358 0.760 -0.069 1.00 0.00 C ATOM 457 CG1 VAL A 34 16.589 0.348 1.211 1.00 0.00 C ATOM 458 CG2 VAL A 34 16.439 1.729 -0.853 1.00 0.00 C ATOM 0 H VAL A 34 19.158 1.456 -1.803 1.00 0.00 H new ATOM 0 HA VAL A 34 18.580 2.146 0.986 1.00 0.00 H new ATOM 0 HB VAL A 34 17.578 -0.096 -0.707 1.00 0.00 H new ATOM 0 HG11 VAL A 34 15.611 -0.048 0.936 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.154 -0.416 1.745 1.00 0.00 H new ATOM 0 HG13 VAL A 34 16.460 1.219 1.854 1.00 0.00 H new ATOM 0 HG21 VAL A 34 15.483 1.244 -1.049 1.00 0.00 H new ATOM 0 HG22 VAL A 34 16.275 2.631 -0.264 1.00 0.00 H new ATOM 0 HG23 VAL A 34 16.912 1.994 -1.798 1.00 0.00 H new ATOM 468 N GLY A 35 20.383 0.738 2.063 1.00 0.00 N ATOM 469 CA GLY A 35 21.617 0.073 2.569 1.00 0.00 C ATOM 470 C GLY A 35 22.984 0.760 2.306 1.00 0.00 C ATOM 471 O GLY A 35 23.953 0.373 2.962 1.00 0.00 O ATOM 0 H GLY A 35 20.096 1.549 2.610 1.00 0.00 H new ATOM 0 HA2 GLY A 35 21.509 -0.052 3.646 1.00 0.00 H new ATOM 0 HA3 GLY A 35 21.658 -0.926 2.135 1.00 0.00 H new ATOM 475 N ARG A 36 23.111 1.744 1.389 1.00 0.00 N ATOM 476 CA ARG A 36 24.412 2.416 1.099 1.00 0.00 C ATOM 477 C ARG A 36 24.879 3.369 2.241 1.00 0.00 C ATOM 478 O ARG A 36 24.091 4.134 2.804 1.00 0.00 O ATOM 479 CB ARG A 36 24.302 3.170 -0.256 1.00 0.00 C ATOM 480 CG ARG A 36 25.610 3.837 -0.773 1.00 0.00 C ATOM 481 CD ARG A 36 25.599 4.299 -2.243 1.00 0.00 C ATOM 482 NE ARG A 36 24.755 5.509 -2.478 1.00 0.00 N ATOM 483 CZ ARG A 36 24.220 5.846 -3.654 1.00 0.00 C ATOM 484 NH1 ARG A 36 24.080 5.020 -4.657 1.00 0.00 N ATOM 485 NH2 ARG A 36 23.814 7.069 -3.830 1.00 0.00 N ATOM 0 H ARG A 36 22.332 2.096 0.833 1.00 0.00 H new ATOM 0 HA ARG A 36 25.179 1.645 1.033 1.00 0.00 H new ATOM 0 HB2 ARG A 36 23.952 2.468 -1.013 1.00 0.00 H new ATOM 0 HB3 ARG A 36 23.538 3.941 -0.159 1.00 0.00 H new ATOM 0 HG2 ARG A 36 25.827 4.700 -0.144 1.00 0.00 H new ATOM 0 HG3 ARG A 36 26.430 3.132 -0.641 1.00 0.00 H new ATOM 0 HD2 ARG A 36 26.621 4.511 -2.557 1.00 0.00 H new ATOM 0 HD3 ARG A 36 25.236 3.484 -2.870 1.00 0.00 H new ATOM 0 HE ARG A 36 24.574 6.122 -1.683 1.00 0.00 H new ATOM 0 HH11 ARG A 36 24.388 4.052 -4.567 1.00 0.00 H new ATOM 0 HH12 ARG A 36 23.662 5.343 -5.530 1.00 0.00 H new ATOM 0 HH21 ARG A 36 23.907 7.751 -3.077 1.00 0.00 H new ATOM 0 HH22 ARG A 36 23.402 7.347 -4.721 1.00 0.00 H new ATOM 499 N THR A 37 26.195 3.371 2.511 1.00 0.00 N ATOM 500 CA THR A 37 26.833 4.292 3.495 1.00 0.00 C ATOM 501 C THR A 37 26.606 5.808 3.172 1.00 0.00 C ATOM 502 O THR A 37 26.672 6.243 2.015 1.00 0.00 O ATOM 503 CB THR A 37 28.325 3.867 3.650 1.00 0.00 C ATOM 504 OG1 THR A 37 28.402 2.501 4.064 1.00 0.00 O ATOM 505 CG2 THR A 37 29.130 4.660 4.691 1.00 0.00 C ATOM 0 H THR A 37 26.855 2.738 2.059 1.00 0.00 H new ATOM 0 HA THR A 37 26.347 4.194 4.466 1.00 0.00 H new ATOM 0 HB THR A 37 28.755 4.056 2.666 1.00 0.00 H new ATOM 0 HG1 THR A 37 27.599 2.269 4.576 1.00 0.00 H new ATOM 0 HG21 THR A 37 30.154 4.287 4.721 1.00 0.00 H new ATOM 0 HG22 THR A 37 29.136 5.715 4.419 1.00 0.00 H new ATOM 0 HG23 THR A 37 28.672 4.541 5.673 1.00 0.00 H new ATOM 513 N VAL A 38 26.300 6.596 4.218 1.00 0.00 N ATOM 514 CA VAL A 38 25.977 8.049 4.083 1.00 0.00 C ATOM 515 C VAL A 38 27.240 8.858 3.621 1.00 0.00 C ATOM 516 O VAL A 38 28.305 8.785 4.241 1.00 0.00 O ATOM 517 CB VAL A 38 25.340 8.593 5.407 1.00 0.00 C ATOM 518 CG1 VAL A 38 25.008 10.100 5.354 1.00 0.00 C ATOM 519 CG2 VAL A 38 24.026 7.887 5.824 1.00 0.00 C ATOM 0 H VAL A 38 26.267 6.257 5.180 1.00 0.00 H new ATOM 0 HA VAL A 38 25.229 8.182 3.302 1.00 0.00 H new ATOM 0 HB VAL A 38 26.124 8.387 6.135 1.00 0.00 H new ATOM 0 HG11 VAL A 38 24.570 10.410 6.303 1.00 0.00 H new ATOM 0 HG12 VAL A 38 25.921 10.668 5.173 1.00 0.00 H new ATOM 0 HG13 VAL A 38 24.298 10.288 4.548 1.00 0.00 H new ATOM 0 HG21 VAL A 38 23.655 8.326 6.750 1.00 0.00 H new ATOM 0 HG22 VAL A 38 23.281 8.012 5.039 1.00 0.00 H new ATOM 0 HG23 VAL A 38 24.216 6.825 5.977 1.00 0.00 H new ATOM 529 N ALA A 39 27.106 9.590 2.495 1.00 0.00 N ATOM 530 CA ALA A 39 28.258 10.157 1.731 1.00 0.00 C ATOM 531 C ALA A 39 29.259 9.109 1.118 1.00 0.00 C ATOM 532 O ALA A 39 30.480 9.275 1.188 1.00 0.00 O ATOM 533 CB ALA A 39 28.914 11.310 2.524 1.00 0.00 C ATOM 0 H ALA A 39 26.199 9.810 2.083 1.00 0.00 H new ATOM 0 HA ALA A 39 27.842 10.587 0.820 1.00 0.00 H new ATOM 0 HB1 ALA A 39 29.752 11.713 1.955 1.00 0.00 H new ATOM 0 HB2 ALA A 39 28.180 12.097 2.696 1.00 0.00 H new ATOM 0 HB3 ALA A 39 29.274 10.934 3.482 1.00 0.00 H new ATOM 539 N GLY A 40 28.732 8.044 0.481 1.00 0.00 N ATOM 540 CA GLY A 40 29.551 6.878 0.037 1.00 0.00 C ATOM 541 C GLY A 40 29.771 6.637 -1.475 1.00 0.00 C ATOM 542 O GLY A 40 30.257 5.561 -1.829 1.00 0.00 O ATOM 0 H GLY A 40 27.740 7.959 0.258 1.00 0.00 H new ATOM 0 HA2 GLY A 40 30.533 6.973 0.500 1.00 0.00 H new ATOM 0 HA3 GLY A 40 29.091 5.979 0.448 1.00 0.00 H new ATOM 546 N VAL A 41 29.456 7.595 -2.362 1.00 0.00 N ATOM 547 CA VAL A 41 29.772 7.491 -3.820 1.00 0.00 C ATOM 548 C VAL A 41 31.156 8.167 -4.093 1.00 0.00 C ATOM 549 O VAL A 41 31.301 9.392 -3.998 1.00 0.00 O ATOM 550 CB VAL A 41 28.608 8.076 -4.693 1.00 0.00 C ATOM 551 CG1 VAL A 41 28.926 8.171 -6.204 1.00 0.00 C ATOM 552 CG2 VAL A 41 27.302 7.258 -4.575 1.00 0.00 C ATOM 0 H VAL A 41 28.980 8.460 -2.105 1.00 0.00 H new ATOM 0 HA VAL A 41 29.854 6.444 -4.112 1.00 0.00 H new ATOM 0 HB VAL A 41 28.485 9.079 -4.283 1.00 0.00 H new ATOM 0 HG11 VAL A 41 28.067 8.586 -6.731 1.00 0.00 H new ATOM 0 HG12 VAL A 41 29.791 8.818 -6.354 1.00 0.00 H new ATOM 0 HG13 VAL A 41 29.145 7.177 -6.593 1.00 0.00 H new ATOM 0 HG21 VAL A 41 26.532 7.710 -5.201 1.00 0.00 H new ATOM 0 HG22 VAL A 41 27.483 6.235 -4.904 1.00 0.00 H new ATOM 0 HG23 VAL A 41 26.969 7.252 -3.537 1.00 0.00 H new ATOM 562 N ASP A 42 32.150 7.363 -4.520 1.00 0.00 N ATOM 563 CA ASP A 42 33.419 7.887 -5.093 1.00 0.00 C ATOM 564 C ASP A 42 33.172 8.509 -6.513 1.00 0.00 C ATOM 565 O ASP A 42 32.666 7.843 -7.422 1.00 0.00 O ATOM 566 CB ASP A 42 34.447 6.726 -5.095 1.00 0.00 C ATOM 567 CG ASP A 42 35.879 7.155 -5.418 1.00 0.00 C ATOM 568 OD1 ASP A 42 36.470 8.058 -4.835 1.00 0.00 O ATOM 569 OD2 ASP A 42 36.426 6.424 -6.428 1.00 0.00 O ATOM 0 H ASP A 42 32.104 6.345 -4.481 1.00 0.00 H new ATOM 0 HA ASP A 42 33.821 8.702 -4.491 1.00 0.00 H new ATOM 0 HB2 ASP A 42 34.436 6.245 -4.117 1.00 0.00 H new ATOM 0 HB3 ASP A 42 34.131 5.978 -5.822 1.00 0.00 H new ATOM 574 N GLY A 43 33.480 9.806 -6.660 1.00 0.00 N ATOM 575 CA GLY A 43 32.976 10.626 -7.802 1.00 0.00 C ATOM 576 C GLY A 43 31.776 11.580 -7.548 1.00 0.00 C ATOM 577 O GLY A 43 31.153 12.019 -8.520 1.00 0.00 O ATOM 0 H GLY A 43 34.074 10.321 -6.010 1.00 0.00 H new ATOM 0 HA2 GLY A 43 33.807 11.227 -8.172 1.00 0.00 H new ATOM 0 HA3 GLY A 43 32.694 9.943 -8.604 1.00 0.00 H new ATOM 581 N PHE A 44 31.453 11.927 -6.289 1.00 0.00 N ATOM 582 CA PHE A 44 30.545 13.054 -5.952 1.00 0.00 C ATOM 583 C PHE A 44 31.122 13.826 -4.719 1.00 0.00 C ATOM 584 O PHE A 44 31.374 13.246 -3.657 1.00 0.00 O ATOM 585 CB PHE A 44 29.104 12.523 -5.704 1.00 0.00 C ATOM 586 CG PHE A 44 28.053 13.644 -5.605 1.00 0.00 C ATOM 587 CD1 PHE A 44 27.477 14.180 -6.761 1.00 0.00 C ATOM 588 CD2 PHE A 44 27.755 14.218 -4.365 1.00 0.00 C ATOM 589 CE1 PHE A 44 26.630 15.281 -6.681 1.00 0.00 C ATOM 590 CE2 PHE A 44 26.915 15.323 -4.284 1.00 0.00 C ATOM 591 CZ PHE A 44 26.351 15.853 -5.443 1.00 0.00 C ATOM 0 H PHE A 44 31.812 11.436 -5.470 1.00 0.00 H new ATOM 0 HA PHE A 44 30.483 13.755 -6.785 1.00 0.00 H new ATOM 0 HB2 PHE A 44 28.829 11.846 -6.513 1.00 0.00 H new ATOM 0 HB3 PHE A 44 29.092 11.940 -4.783 1.00 0.00 H new ATOM 0 HD1 PHE A 44 27.691 13.736 -7.722 1.00 0.00 H new ATOM 0 HD2 PHE A 44 28.180 13.800 -3.464 1.00 0.00 H new ATOM 0 HE1 PHE A 44 26.190 15.691 -7.578 1.00 0.00 H new ATOM 0 HE2 PHE A 44 26.700 15.770 -3.325 1.00 0.00 H new ATOM 0 HZ PHE A 44 25.696 16.709 -5.380 1.00 0.00 H new ATOM 601 N ASN A 45 31.273 15.155 -4.843 1.00 0.00 N ATOM 602 CA ASN A 45 31.698 16.040 -3.732 1.00 0.00 C ATOM 603 C ASN A 45 30.521 16.405 -2.763 1.00 0.00 C ATOM 604 O ASN A 45 29.781 17.366 -2.983 1.00 0.00 O ATOM 605 CB ASN A 45 32.435 17.256 -4.366 1.00 0.00 C ATOM 606 CG ASN A 45 31.660 18.171 -5.335 1.00 0.00 C ATOM 607 OD1 ASN A 45 31.185 17.746 -6.382 1.00 0.00 O ATOM 608 ND2 ASN A 45 31.520 19.441 -5.042 1.00 0.00 N ATOM 0 H ASN A 45 31.105 15.653 -5.717 1.00 0.00 H new ATOM 0 HA ASN A 45 32.393 15.526 -3.068 1.00 0.00 H new ATOM 0 HB2 ASN A 45 32.807 17.878 -3.552 1.00 0.00 H new ATOM 0 HB3 ASN A 45 33.306 16.873 -4.899 1.00 0.00 H new ATOM 0 HD21 ASN A 45 31.022 20.060 -5.681 1.00 0.00 H new ATOM 0 HD22 ASN A 45 31.909 19.810 -4.175 1.00 0.00 H new ATOM 615 N TYR A 46 30.359 15.628 -1.680 1.00 0.00 N ATOM 616 CA TYR A 46 29.288 15.854 -0.663 1.00 0.00 C ATOM 617 C TYR A 46 29.603 17.043 0.314 1.00 0.00 C ATOM 618 O TYR A 46 30.770 17.337 0.596 1.00 0.00 O ATOM 619 CB TYR A 46 29.073 14.530 0.133 1.00 0.00 C ATOM 620 CG TYR A 46 28.494 13.330 -0.644 1.00 0.00 C ATOM 621 CD1 TYR A 46 27.110 13.171 -0.777 1.00 0.00 C ATOM 622 CD2 TYR A 46 29.347 12.367 -1.195 1.00 0.00 C ATOM 623 CE1 TYR A 46 26.590 12.058 -1.433 1.00 0.00 C ATOM 624 CE2 TYR A 46 28.824 11.260 -1.860 1.00 0.00 C ATOM 625 CZ TYR A 46 27.445 11.093 -1.960 1.00 0.00 C ATOM 626 OH TYR A 46 26.957 9.950 -2.546 1.00 0.00 O ATOM 0 H TYR A 46 30.956 14.827 -1.474 1.00 0.00 H new ATOM 0 HA TYR A 46 28.377 16.138 -1.191 1.00 0.00 H new ATOM 0 HB2 TYR A 46 30.032 14.229 0.555 1.00 0.00 H new ATOM 0 HB3 TYR A 46 28.409 14.743 0.971 1.00 0.00 H new ATOM 0 HD1 TYR A 46 26.442 13.915 -0.369 1.00 0.00 H new ATOM 0 HD2 TYR A 46 30.417 12.483 -1.104 1.00 0.00 H new ATOM 0 HE1 TYR A 46 25.521 11.943 -1.533 1.00 0.00 H new ATOM 0 HE2 TYR A 46 29.489 10.531 -2.298 1.00 0.00 H new ATOM 0 HH TYR A 46 25.987 9.902 -2.413 1.00 0.00 H new ATOM 636 N SER A 47 28.567 17.715 0.867 1.00 0.00 N ATOM 637 CA SER A 47 28.770 18.789 1.888 1.00 0.00 C ATOM 638 C SER A 47 29.267 18.263 3.279 1.00 0.00 C ATOM 639 O SER A 47 29.060 17.097 3.636 1.00 0.00 O ATOM 640 CB SER A 47 27.498 19.679 1.987 1.00 0.00 C ATOM 641 OG SER A 47 26.455 19.099 2.779 1.00 0.00 O ATOM 0 H SER A 47 27.590 17.541 0.632 1.00 0.00 H new ATOM 0 HA SER A 47 29.594 19.412 1.541 1.00 0.00 H new ATOM 0 HB2 SER A 47 27.772 20.645 2.412 1.00 0.00 H new ATOM 0 HB3 SER A 47 27.118 19.869 0.983 1.00 0.00 H new ATOM 0 HG SER A 47 26.031 19.796 3.322 1.00 0.00 H new ATOM 647 N ASP A 48 29.922 19.131 4.079 1.00 0.00 N ATOM 648 CA ASP A 48 30.466 18.754 5.419 1.00 0.00 C ATOM 649 C ASP A 48 29.443 18.131 6.444 1.00 0.00 C ATOM 650 O ASP A 48 29.768 17.055 6.956 1.00 0.00 O ATOM 651 CB ASP A 48 31.258 19.960 5.994 1.00 0.00 C ATOM 652 CG ASP A 48 32.345 19.562 6.989 1.00 0.00 C ATOM 653 OD1 ASP A 48 33.470 19.201 6.660 1.00 0.00 O ATOM 654 OD2 ASP A 48 31.923 19.645 8.280 1.00 0.00 O ATOM 0 H ASP A 48 30.092 20.104 3.826 1.00 0.00 H new ATOM 0 HA ASP A 48 31.136 17.910 5.254 1.00 0.00 H new ATOM 0 HB2 ASP A 48 31.715 20.509 5.171 1.00 0.00 H new ATOM 0 HB3 ASP A 48 30.561 20.641 6.483 1.00 0.00 H new ATOM 659 N PRO A 49 28.224 18.680 6.742 1.00 0.00 N ATOM 660 CA PRO A 49 27.196 17.951 7.535 1.00 0.00 C ATOM 661 C PRO A 49 26.548 16.683 6.885 1.00 0.00 C ATOM 662 O PRO A 49 26.116 15.806 7.631 1.00 0.00 O ATOM 663 CB PRO A 49 26.202 19.065 7.901 1.00 0.00 C ATOM 664 CG PRO A 49 26.355 20.129 6.818 1.00 0.00 C ATOM 665 CD PRO A 49 27.768 19.996 6.255 1.00 0.00 C ATOM 0 HA PRO A 49 27.646 17.460 8.398 1.00 0.00 H new ATOM 0 HB2 PRO A 49 25.181 18.684 7.933 1.00 0.00 H new ATOM 0 HB3 PRO A 49 26.420 19.476 8.887 1.00 0.00 H new ATOM 0 HG2 PRO A 49 25.613 19.989 6.032 1.00 0.00 H new ATOM 0 HG3 PRO A 49 26.197 21.125 7.231 1.00 0.00 H new ATOM 0 HD2 PRO A 49 27.770 20.041 5.166 1.00 0.00 H new ATOM 0 HD3 PRO A 49 28.416 20.799 6.608 1.00 0.00 H new ATOM 673 N MET A 50 26.514 16.535 5.543 1.00 0.00 N ATOM 674 CA MET A 50 26.254 15.217 4.884 1.00 0.00 C ATOM 675 C MET A 50 27.376 14.146 5.120 1.00 0.00 C ATOM 676 O MET A 50 27.058 13.015 5.494 1.00 0.00 O ATOM 677 CB MET A 50 25.925 15.483 3.389 1.00 0.00 C ATOM 678 CG MET A 50 25.542 14.238 2.556 1.00 0.00 C ATOM 679 SD MET A 50 24.242 13.269 3.351 1.00 0.00 S ATOM 680 CE MET A 50 22.776 14.127 2.756 1.00 0.00 C ATOM 0 H MET A 50 26.662 17.303 4.889 1.00 0.00 H new ATOM 0 HA MET A 50 25.392 14.747 5.357 1.00 0.00 H new ATOM 0 HB2 MET A 50 25.104 16.198 3.338 1.00 0.00 H new ATOM 0 HB3 MET A 50 26.790 15.957 2.924 1.00 0.00 H new ATOM 0 HG2 MET A 50 25.208 14.552 1.567 1.00 0.00 H new ATOM 0 HG3 MET A 50 26.423 13.613 2.411 1.00 0.00 H new ATOM 0 HE1 MET A 50 21.885 13.658 3.174 1.00 0.00 H new ATOM 0 HE2 MET A 50 22.815 15.172 3.065 1.00 0.00 H new ATOM 0 HE3 MET A 50 22.738 14.071 1.668 1.00 0.00 H new ATOM 690 N LYS A 51 28.668 14.499 4.966 1.00 0.00 N ATOM 691 CA LYS A 51 29.811 13.656 5.436 1.00 0.00 C ATOM 692 C LYS A 51 29.820 13.314 6.966 1.00 0.00 C ATOM 693 O LYS A 51 30.001 12.147 7.325 1.00 0.00 O ATOM 694 CB LYS A 51 31.149 14.295 4.968 1.00 0.00 C ATOM 695 CG LYS A 51 31.359 14.360 3.433 1.00 0.00 C ATOM 696 CD LYS A 51 32.720 14.926 2.979 1.00 0.00 C ATOM 697 CE LYS A 51 32.920 16.419 3.288 1.00 0.00 C ATOM 698 NZ LYS A 51 34.169 16.903 2.668 1.00 0.00 N ATOM 0 H LYS A 51 28.958 15.368 4.517 1.00 0.00 H new ATOM 0 HA LYS A 51 29.679 12.679 4.970 1.00 0.00 H new ATOM 0 HB2 LYS A 51 31.207 15.307 5.368 1.00 0.00 H new ATOM 0 HB3 LYS A 51 31.973 13.732 5.406 1.00 0.00 H new ATOM 0 HG2 LYS A 51 31.247 13.356 3.024 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.567 14.971 3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 51 33.516 14.358 3.461 1.00 0.00 H new ATOM 0 HD3 LYS A 51 32.824 14.772 1.905 1.00 0.00 H new ATOM 0 HE2 LYS A 51 32.073 16.993 2.913 1.00 0.00 H new ATOM 0 HE3 LYS A 51 32.957 16.573 4.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 34.295 17.913 2.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 34.975 16.366 3.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 34.118 16.772 1.638 1.00 0.00 H new ATOM 711 N ALA A 52 29.578 14.293 7.856 1.00 0.00 N ATOM 712 CA ALA A 52 29.370 14.038 9.306 1.00 0.00 C ATOM 713 C ALA A 52 28.039 13.349 9.772 1.00 0.00 C ATOM 714 O ALA A 52 27.986 12.901 10.920 1.00 0.00 O ATOM 715 CB ALA A 52 29.543 15.406 9.984 1.00 0.00 C ATOM 0 H ALA A 52 29.520 15.279 7.600 1.00 0.00 H new ATOM 0 HA ALA A 52 30.096 13.278 9.595 1.00 0.00 H new ATOM 0 HB1 ALA A 52 29.404 15.299 11.060 1.00 0.00 H new ATOM 0 HB2 ALA A 52 30.544 15.787 9.784 1.00 0.00 H new ATOM 0 HB3 ALA A 52 28.804 16.103 9.590 1.00 0.00 H new ATOM 721 N HIS A 53 26.986 13.235 8.932 1.00 0.00 N ATOM 722 CA HIS A 53 25.713 12.538 9.294 1.00 0.00 C ATOM 723 C HIS A 53 25.870 11.018 9.651 1.00 0.00 C ATOM 724 O HIS A 53 25.382 10.598 10.704 1.00 0.00 O ATOM 725 CB HIS A 53 24.674 12.843 8.172 1.00 0.00 C ATOM 726 CG HIS A 53 23.246 12.313 8.350 1.00 0.00 C ATOM 727 ND1 HIS A 53 22.536 11.666 7.345 1.00 0.00 N ATOM 728 CD2 HIS A 53 22.420 12.530 9.466 1.00 0.00 C ATOM 729 CE1 HIS A 53 21.332 11.512 7.980 1.00 0.00 C ATOM 730 NE2 HIS A 53 21.161 12.001 9.247 1.00 0.00 N ATOM 0 H HIS A 53 26.986 13.618 7.987 1.00 0.00 H new ATOM 0 HA HIS A 53 25.346 12.934 10.241 1.00 0.00 H new ATOM 0 HB2 HIS A 53 24.616 13.925 8.055 1.00 0.00 H new ATOM 0 HB3 HIS A 53 25.065 12.442 7.237 1.00 0.00 H new ATOM 0 HD2 HIS A 53 22.726 13.039 10.368 1.00 0.00 H new ATOM 0 HE1 HIS A 53 20.519 11.005 7.482 1.00 0.00 H new ATOM 0 HE2 HIS A 53 20.342 11.981 9.854 1.00 0.00 H new ATOM 738 N GLY A 54 26.576 10.223 8.825 1.00 0.00 N ATOM 739 CA GLY A 54 27.068 8.885 9.248 1.00 0.00 C ATOM 740 C GLY A 54 26.081 7.697 9.166 1.00 0.00 C ATOM 741 O GLY A 54 24.862 7.848 9.050 1.00 0.00 O ATOM 0 H GLY A 54 26.820 10.475 7.867 1.00 0.00 H new ATOM 0 HA2 GLY A 54 27.939 8.640 8.640 1.00 0.00 H new ATOM 0 HA3 GLY A 54 27.412 8.965 10.279 1.00 0.00 H new ATOM 745 N GLY A 55 26.648 6.485 9.245 1.00 0.00 N ATOM 746 CA GLY A 55 25.860 5.229 9.136 1.00 0.00 C ATOM 747 C GLY A 55 25.499 4.815 7.692 1.00 0.00 C ATOM 748 O GLY A 55 26.288 4.992 6.760 1.00 0.00 O ATOM 0 H GLY A 55 27.648 6.338 9.384 1.00 0.00 H new ATOM 0 HA2 GLY A 55 26.425 4.421 9.600 1.00 0.00 H new ATOM 0 HA3 GLY A 55 24.939 5.344 9.707 1.00 0.00 H new ATOM 752 N ASP A 56 24.301 4.241 7.519 1.00 0.00 N ATOM 753 CA ASP A 56 23.796 3.796 6.187 1.00 0.00 C ATOM 754 C ASP A 56 22.361 4.340 5.908 1.00 0.00 C ATOM 755 O ASP A 56 21.558 4.559 6.823 1.00 0.00 O ATOM 756 CB ASP A 56 23.825 2.246 6.075 1.00 0.00 C ATOM 757 CG ASP A 56 25.199 1.569 6.187 1.00 0.00 C ATOM 758 OD1 ASP A 56 26.172 1.842 5.486 1.00 0.00 O ATOM 759 OD2 ASP A 56 25.221 0.617 7.160 1.00 0.00 O ATOM 0 H ASP A 56 23.649 4.067 8.284 1.00 0.00 H new ATOM 0 HA ASP A 56 24.461 4.210 5.429 1.00 0.00 H new ATOM 0 HB2 ASP A 56 23.180 1.837 6.853 1.00 0.00 H new ATOM 0 HB3 ASP A 56 23.386 1.966 5.118 1.00 0.00 H new ATOM 764 N TRP A 57 22.011 4.486 4.616 1.00 0.00 N ATOM 765 CA TRP A 57 20.634 4.854 4.182 1.00 0.00 C ATOM 766 C TRP A 57 19.629 3.662 4.283 1.00 0.00 C ATOM 767 O TRP A 57 19.216 3.044 3.297 1.00 0.00 O ATOM 768 CB TRP A 57 20.697 5.469 2.757 1.00 0.00 C ATOM 769 CG TRP A 57 21.245 6.896 2.675 1.00 0.00 C ATOM 770 CD1 TRP A 57 22.434 7.271 2.022 1.00 0.00 C ATOM 771 CD2 TRP A 57 20.744 8.058 3.246 1.00 0.00 C ATOM 772 NE1 TRP A 57 22.688 8.646 2.165 1.00 0.00 N ATOM 773 CE2 TRP A 57 21.640 9.110 2.939 1.00 0.00 C ATOM 774 CE3 TRP A 57 19.616 8.296 4.076 1.00 0.00 C ATOM 775 CZ2 TRP A 57 21.428 10.402 3.468 1.00 0.00 C ATOM 776 CZ3 TRP A 57 19.428 9.580 4.589 1.00 0.00 C ATOM 777 CH2 TRP A 57 20.322 10.616 4.293 1.00 0.00 C ATOM 0 H TRP A 57 22.663 4.355 3.843 1.00 0.00 H new ATOM 0 HA TRP A 57 20.241 5.604 4.868 1.00 0.00 H new ATOM 0 HB2 TRP A 57 21.314 4.826 2.130 1.00 0.00 H new ATOM 0 HB3 TRP A 57 19.693 5.460 2.332 1.00 0.00 H new ATOM 0 HD1 TRP A 57 23.071 6.588 1.479 1.00 0.00 H new ATOM 0 HE1 TRP A 57 23.469 9.181 1.784 1.00 0.00 H new ATOM 0 HE3 TRP A 57 18.920 7.502 4.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 22.108 11.209 3.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 18.578 9.778 5.225 1.00 0.00 H new ATOM 0 HH2 TRP A 57 20.153 11.598 4.710 1.00 0.00 H new ATOM 788 N THR A 58 19.211 3.388 5.523 1.00 0.00 N ATOM 789 CA THR A 58 18.148 2.401 5.855 1.00 0.00 C ATOM 790 C THR A 58 16.712 2.930 5.486 1.00 0.00 C ATOM 791 O THR A 58 16.533 4.151 5.369 1.00 0.00 O ATOM 792 CB THR A 58 18.270 2.044 7.375 1.00 0.00 C ATOM 793 OG1 THR A 58 18.093 3.190 8.201 1.00 0.00 O ATOM 794 CG2 THR A 58 19.593 1.375 7.795 1.00 0.00 C ATOM 0 H THR A 58 19.601 3.847 6.346 1.00 0.00 H new ATOM 0 HA THR A 58 18.288 1.501 5.256 1.00 0.00 H new ATOM 0 HB THR A 58 17.472 1.316 7.518 1.00 0.00 H new ATOM 0 HG1 THR A 58 18.174 2.930 9.142 1.00 0.00 H new ATOM 0 HG21 THR A 58 19.573 1.170 8.865 1.00 0.00 H new ATOM 0 HG22 THR A 58 19.717 0.440 7.249 1.00 0.00 H new ATOM 0 HG23 THR A 58 20.426 2.041 7.568 1.00 0.00 H new ATOM 802 N PRO A 59 15.645 2.091 5.313 1.00 0.00 N ATOM 803 CA PRO A 59 14.277 2.593 4.985 1.00 0.00 C ATOM 804 C PRO A 59 13.646 3.642 5.964 1.00 0.00 C ATOM 805 O PRO A 59 13.067 4.624 5.495 1.00 0.00 O ATOM 806 CB PRO A 59 13.474 1.291 4.786 1.00 0.00 C ATOM 807 CG PRO A 59 14.259 0.194 5.505 1.00 0.00 C ATOM 808 CD PRO A 59 15.724 0.618 5.396 1.00 0.00 C ATOM 0 HA PRO A 59 14.286 3.227 4.098 1.00 0.00 H new ATOM 0 HB2 PRO A 59 12.470 1.386 5.199 1.00 0.00 H new ATOM 0 HB3 PRO A 59 13.363 1.060 3.727 1.00 0.00 H new ATOM 0 HG2 PRO A 59 13.950 0.106 6.547 1.00 0.00 H new ATOM 0 HG3 PRO A 59 14.094 -0.778 5.041 1.00 0.00 H new ATOM 0 HD2 PRO A 59 16.302 0.294 6.261 1.00 0.00 H new ATOM 0 HD3 PRO A 59 16.202 0.190 4.515 1.00 0.00 H new ATOM 816 N GLU A 60 13.831 3.502 7.291 1.00 0.00 N ATOM 817 CA GLU A 60 13.526 4.587 8.269 1.00 0.00 C ATOM 818 C GLU A 60 14.396 5.891 8.165 1.00 0.00 C ATOM 819 O GLU A 60 13.817 6.978 8.283 1.00 0.00 O ATOM 820 CB GLU A 60 13.512 3.968 9.695 1.00 0.00 C ATOM 821 CG GLU A 60 13.128 4.910 10.870 1.00 0.00 C ATOM 822 CD GLU A 60 11.757 5.586 10.777 1.00 0.00 C ATOM 823 OE1 GLU A 60 11.779 6.696 9.978 1.00 0.00 O ATOM 824 OE2 GLU A 60 10.757 5.167 11.353 1.00 0.00 O ATOM 0 H GLU A 60 14.191 2.649 7.720 1.00 0.00 H new ATOM 0 HA GLU A 60 12.541 4.975 8.012 1.00 0.00 H new ATOM 0 HB2 GLU A 60 12.817 3.129 9.693 1.00 0.00 H new ATOM 0 HB3 GLU A 60 14.503 3.561 9.897 1.00 0.00 H new ATOM 0 HG2 GLU A 60 13.164 4.335 11.795 1.00 0.00 H new ATOM 0 HG3 GLU A 60 13.888 5.687 10.948 1.00 0.00 H new ATOM 831 N ALA A 61 15.729 5.819 7.958 1.00 0.00 N ATOM 832 CA ALA A 61 16.560 7.019 7.643 1.00 0.00 C ATOM 833 C ALA A 61 16.204 7.760 6.308 1.00 0.00 C ATOM 834 O ALA A 61 16.089 8.990 6.302 1.00 0.00 O ATOM 835 CB ALA A 61 18.035 6.576 7.686 1.00 0.00 C ATOM 0 H ALA A 61 16.259 4.948 8.002 1.00 0.00 H new ATOM 0 HA ALA A 61 16.347 7.778 8.395 1.00 0.00 H new ATOM 0 HB1 ALA A 61 18.677 7.427 7.460 1.00 0.00 H new ATOM 0 HB2 ALA A 61 18.272 6.196 8.680 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.201 5.791 6.948 1.00 0.00 H new ATOM 841 N LEU A 62 15.968 7.017 5.206 1.00 0.00 N ATOM 842 CA LEU A 62 15.350 7.563 3.964 1.00 0.00 C ATOM 843 C LEU A 62 13.926 8.186 4.153 1.00 0.00 C ATOM 844 O LEU A 62 13.734 9.324 3.728 1.00 0.00 O ATOM 845 CB LEU A 62 15.357 6.466 2.861 1.00 0.00 C ATOM 846 CG LEU A 62 16.739 6.078 2.270 1.00 0.00 C ATOM 847 CD1 LEU A 62 16.630 4.772 1.469 1.00 0.00 C ATOM 848 CD2 LEU A 62 17.315 7.180 1.360 1.00 0.00 C ATOM 0 H LEU A 62 16.197 6.025 5.145 1.00 0.00 H new ATOM 0 HA LEU A 62 15.966 8.408 3.657 1.00 0.00 H new ATOM 0 HB2 LEU A 62 14.899 5.567 3.273 1.00 0.00 H new ATOM 0 HB3 LEU A 62 14.720 6.802 2.043 1.00 0.00 H new ATOM 0 HG LEU A 62 17.417 5.946 3.114 1.00 0.00 H new ATOM 0 HD11 LEU A 62 17.607 4.513 1.061 1.00 0.00 H new ATOM 0 HD12 LEU A 62 16.286 3.971 2.124 1.00 0.00 H new ATOM 0 HD13 LEU A 62 15.919 4.904 0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 62 18.282 6.862 0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 62 16.632 7.361 0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.439 8.098 1.934 1.00 0.00 H new ATOM 860 N GLN A 63 12.950 7.525 4.812 1.00 0.00 N ATOM 861 CA GLN A 63 11.638 8.160 5.161 1.00 0.00 C ATOM 862 C GLN A 63 11.690 9.496 5.986 1.00 0.00 C ATOM 863 O GLN A 63 10.935 10.424 5.680 1.00 0.00 O ATOM 864 CB GLN A 63 10.710 7.114 5.837 1.00 0.00 C ATOM 865 CG GLN A 63 10.131 6.041 4.876 1.00 0.00 C ATOM 866 CD GLN A 63 8.851 5.374 5.368 1.00 0.00 C ATOM 867 OE1 GLN A 63 7.768 5.945 5.270 1.00 0.00 O ATOM 868 NE2 GLN A 63 8.920 4.181 5.905 1.00 0.00 N ATOM 0 H GLN A 63 13.035 6.555 5.117 1.00 0.00 H new ATOM 0 HA GLN A 63 11.229 8.485 4.204 1.00 0.00 H new ATOM 0 HB2 GLN A 63 11.268 6.611 6.627 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.882 7.638 6.315 1.00 0.00 H new ATOM 0 HG2 GLN A 63 9.935 6.505 3.910 1.00 0.00 H new ATOM 0 HG3 GLN A 63 10.886 5.272 4.713 1.00 0.00 H new ATOM 0 HE21 GLN A 63 9.821 3.709 5.985 1.00 0.00 H new ATOM 0 HE22 GLN A 63 8.073 3.724 6.243 1.00 0.00 H new ATOM 877 N GLU A 64 12.587 9.616 6.983 1.00 0.00 N ATOM 878 CA GLU A 64 12.904 10.917 7.648 1.00 0.00 C ATOM 879 C GLU A 64 13.516 12.002 6.696 1.00 0.00 C ATOM 880 O GLU A 64 12.942 13.087 6.559 1.00 0.00 O ATOM 881 CB GLU A 64 13.819 10.619 8.872 1.00 0.00 C ATOM 882 CG GLU A 64 13.098 9.955 10.069 1.00 0.00 C ATOM 883 CD GLU A 64 14.045 9.383 11.118 1.00 0.00 C ATOM 884 OE1 GLU A 64 14.423 10.313 12.039 1.00 0.00 O ATOM 885 OE2 GLU A 64 14.422 8.215 11.132 1.00 0.00 O ATOM 0 H GLU A 64 13.115 8.827 7.356 1.00 0.00 H new ATOM 0 HA GLU A 64 11.967 11.369 7.973 1.00 0.00 H new ATOM 0 HB2 GLU A 64 14.634 9.970 8.550 1.00 0.00 H new ATOM 0 HB3 GLU A 64 14.269 11.553 9.209 1.00 0.00 H new ATOM 0 HG2 GLU A 64 12.448 10.690 10.543 1.00 0.00 H new ATOM 0 HG3 GLU A 64 12.457 9.155 9.697 1.00 0.00 H new ATOM 892 N PHE A 65 14.651 11.706 6.031 1.00 0.00 N ATOM 893 CA PHE A 65 15.286 12.623 5.038 1.00 0.00 C ATOM 894 C PHE A 65 14.422 13.005 3.786 1.00 0.00 C ATOM 895 O PHE A 65 14.430 14.167 3.381 1.00 0.00 O ATOM 896 CB PHE A 65 16.655 11.988 4.661 1.00 0.00 C ATOM 897 CG PHE A 65 17.590 12.870 3.814 1.00 0.00 C ATOM 898 CD1 PHE A 65 18.303 13.915 4.410 1.00 0.00 C ATOM 899 CD2 PHE A 65 17.733 12.638 2.440 1.00 0.00 C ATOM 900 CE1 PHE A 65 19.128 14.730 3.641 1.00 0.00 C ATOM 901 CE2 PHE A 65 18.568 13.449 1.676 1.00 0.00 C ATOM 902 CZ PHE A 65 19.256 14.501 2.273 1.00 0.00 C ATOM 0 H PHE A 65 15.158 10.831 6.160 1.00 0.00 H new ATOM 0 HA PHE A 65 15.406 13.599 5.509 1.00 0.00 H new ATOM 0 HB2 PHE A 65 17.175 11.718 5.580 1.00 0.00 H new ATOM 0 HB3 PHE A 65 16.468 11.062 4.117 1.00 0.00 H new ATOM 0 HD1 PHE A 65 18.213 14.090 5.472 1.00 0.00 H new ATOM 0 HD2 PHE A 65 17.194 11.828 1.972 1.00 0.00 H new ATOM 0 HE1 PHE A 65 19.670 15.541 4.105 1.00 0.00 H new ATOM 0 HE2 PHE A 65 18.682 13.261 0.619 1.00 0.00 H new ATOM 0 HZ PHE A 65 19.889 15.140 1.676 1.00 0.00 H new ATOM 912 N LEU A 66 13.674 12.070 3.178 1.00 0.00 N ATOM 913 CA LEU A 66 12.724 12.387 2.073 1.00 0.00 C ATOM 914 C LEU A 66 11.460 13.215 2.468 1.00 0.00 C ATOM 915 O LEU A 66 10.972 13.973 1.626 1.00 0.00 O ATOM 916 CB LEU A 66 12.361 11.084 1.305 1.00 0.00 C ATOM 917 CG LEU A 66 13.531 10.319 0.622 1.00 0.00 C ATOM 918 CD1 LEU A 66 13.010 9.060 -0.087 1.00 0.00 C ATOM 919 CD2 LEU A 66 14.334 11.189 -0.358 1.00 0.00 C ATOM 0 H LEU A 66 13.702 11.081 3.427 1.00 0.00 H new ATOM 0 HA LEU A 66 13.258 13.072 1.414 1.00 0.00 H new ATOM 0 HB2 LEU A 66 11.873 10.404 2.003 1.00 0.00 H new ATOM 0 HB3 LEU A 66 11.627 11.335 0.539 1.00 0.00 H new ATOM 0 HG LEU A 66 14.217 10.032 1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 66 13.842 8.538 -0.559 1.00 0.00 H new ATOM 0 HD12 LEU A 66 12.535 8.403 0.641 1.00 0.00 H new ATOM 0 HD13 LEU A 66 12.283 9.345 -0.847 1.00 0.00 H new ATOM 0 HD21 LEU A 66 15.135 10.595 -0.800 1.00 0.00 H new ATOM 0 HD22 LEU A 66 13.675 11.553 -1.146 1.00 0.00 H new ATOM 0 HD23 LEU A 66 14.763 12.037 0.176 1.00 0.00 H new ATOM 931 N THR A 67 10.955 13.144 3.717 1.00 0.00 N ATOM 932 CA THR A 67 10.027 14.172 4.265 1.00 0.00 C ATOM 933 C THR A 67 10.704 15.562 4.488 1.00 0.00 C ATOM 934 O THR A 67 10.245 16.525 3.875 1.00 0.00 O ATOM 935 CB THR A 67 9.262 13.595 5.489 1.00 0.00 C ATOM 936 OG1 THR A 67 8.397 12.567 5.036 1.00 0.00 O ATOM 937 CG2 THR A 67 8.337 14.572 6.225 1.00 0.00 C ATOM 0 H THR A 67 11.170 12.390 4.369 1.00 0.00 H new ATOM 0 HA THR A 67 9.272 14.402 3.513 1.00 0.00 H new ATOM 0 HB THR A 67 10.051 13.285 6.175 1.00 0.00 H new ATOM 0 HG1 THR A 67 8.203 12.698 4.084 1.00 0.00 H new ATOM 0 HG21 THR A 67 7.857 14.060 7.059 1.00 0.00 H new ATOM 0 HG22 THR A 67 8.921 15.412 6.602 1.00 0.00 H new ATOM 0 HG23 THR A 67 7.575 14.939 5.538 1.00 0.00 H new ATOM 945 N ASN A 68 11.754 15.694 5.324 1.00 0.00 N ATOM 946 CA ASN A 68 12.439 17.003 5.528 1.00 0.00 C ATOM 947 C ASN A 68 13.986 16.856 5.307 1.00 0.00 C ATOM 948 O ASN A 68 14.683 16.480 6.259 1.00 0.00 O ATOM 949 CB ASN A 68 12.132 17.577 6.938 1.00 0.00 C ATOM 950 CG ASN A 68 10.711 18.043 7.269 1.00 0.00 C ATOM 951 OD1 ASN A 68 9.808 18.143 6.447 1.00 0.00 O ATOM 952 ND2 ASN A 68 10.490 18.403 8.510 1.00 0.00 N ATOM 0 H ASN A 68 12.148 14.925 5.866 1.00 0.00 H new ATOM 0 HA ASN A 68 12.054 17.707 4.790 1.00 0.00 H new ATOM 0 HB2 ASN A 68 12.404 16.814 7.668 1.00 0.00 H new ATOM 0 HB3 ASN A 68 12.799 18.424 7.098 1.00 0.00 H new ATOM 0 HD21 ASN A 68 9.575 18.761 8.782 1.00 0.00 H new ATOM 0 HD22 ASN A 68 11.234 18.325 9.204 1.00 0.00 H new ATOM 959 N PRO A 69 14.592 17.170 4.123 1.00 0.00 N ATOM 960 CA PRO A 69 16.050 16.949 3.898 1.00 0.00 C ATOM 961 C PRO A 69 17.004 17.962 4.607 1.00 0.00 C ATOM 962 O PRO A 69 17.898 17.545 5.349 1.00 0.00 O ATOM 963 CB PRO A 69 16.147 16.876 2.363 1.00 0.00 C ATOM 964 CG PRO A 69 14.938 17.644 1.823 1.00 0.00 C ATOM 965 CD PRO A 69 13.850 17.526 2.894 1.00 0.00 C ATOM 0 HA PRO A 69 16.418 16.040 4.374 1.00 0.00 H new ATOM 0 HB2 PRO A 69 17.079 17.318 2.010 1.00 0.00 H new ATOM 0 HB3 PRO A 69 16.136 15.841 2.021 1.00 0.00 H new ATOM 0 HG2 PRO A 69 15.190 18.688 1.637 1.00 0.00 H new ATOM 0 HG3 PRO A 69 14.600 17.224 0.876 1.00 0.00 H new ATOM 0 HD2 PRO A 69 13.305 18.463 3.014 1.00 0.00 H new ATOM 0 HD3 PRO A 69 13.117 16.762 2.635 1.00 0.00 H new ATOM 973 N LYS A 70 16.779 19.274 4.426 1.00 0.00 N ATOM 974 CA LYS A 70 17.524 20.349 5.151 1.00 0.00 C ATOM 975 C LYS A 70 17.228 20.519 6.685 1.00 0.00 C ATOM 976 O LYS A 70 18.083 21.060 7.389 1.00 0.00 O ATOM 977 CB LYS A 70 17.353 21.681 4.368 1.00 0.00 C ATOM 978 CG LYS A 70 18.091 21.736 3.007 1.00 0.00 C ATOM 979 CD LYS A 70 17.824 23.041 2.234 1.00 0.00 C ATOM 980 CE LYS A 70 18.608 23.089 0.913 1.00 0.00 C ATOM 981 NZ LYS A 70 18.263 24.305 0.155 1.00 0.00 N ATOM 0 H LYS A 70 16.079 19.632 3.776 1.00 0.00 H new ATOM 0 HA LYS A 70 18.565 20.027 5.167 1.00 0.00 H new ATOM 0 HB2 LYS A 70 16.290 21.851 4.196 1.00 0.00 H new ATOM 0 HB3 LYS A 70 17.710 22.501 4.992 1.00 0.00 H new ATOM 0 HG2 LYS A 70 19.163 21.632 3.176 1.00 0.00 H new ATOM 0 HG3 LYS A 70 17.781 20.888 2.397 1.00 0.00 H new ATOM 0 HD2 LYS A 70 16.757 23.130 2.028 1.00 0.00 H new ATOM 0 HD3 LYS A 70 18.101 23.894 2.853 1.00 0.00 H new ATOM 0 HE2 LYS A 70 19.679 23.072 1.117 1.00 0.00 H new ATOM 0 HE3 LYS A 70 18.383 22.205 0.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 18.801 24.323 -0.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 17.245 24.306 -0.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 18.500 25.145 0.720 1.00 0.00 H new ATOM 994 N ALA A 71 16.080 20.052 7.226 1.00 0.00 N ATOM 995 CA ALA A 71 15.910 19.870 8.699 1.00 0.00 C ATOM 996 C ALA A 71 16.660 18.636 9.306 1.00 0.00 C ATOM 997 O ALA A 71 17.280 18.775 10.363 1.00 0.00 O ATOM 998 CB ALA A 71 14.409 19.832 9.041 1.00 0.00 C ATOM 0 H ALA A 71 15.260 19.794 6.677 1.00 0.00 H new ATOM 0 HA ALA A 71 16.386 20.731 9.168 1.00 0.00 H new ATOM 0 HB1 ALA A 71 14.284 19.699 10.116 1.00 0.00 H new ATOM 0 HB2 ALA A 71 13.942 20.768 8.734 1.00 0.00 H new ATOM 0 HB3 ALA A 71 13.937 19.002 8.515 1.00 0.00 H new ATOM 1004 N VAL A 72 16.625 17.450 8.656 1.00 0.00 N ATOM 1005 CA VAL A 72 17.443 16.264 9.069 1.00 0.00 C ATOM 1006 C VAL A 72 18.986 16.515 8.931 1.00 0.00 C ATOM 1007 O VAL A 72 19.708 16.339 9.917 1.00 0.00 O ATOM 1008 CB VAL A 72 16.922 14.967 8.347 1.00 0.00 C ATOM 1009 CG1 VAL A 72 17.813 13.714 8.537 1.00 0.00 C ATOM 1010 CG2 VAL A 72 15.498 14.561 8.795 1.00 0.00 C ATOM 0 H VAL A 72 16.039 17.279 7.839 1.00 0.00 H new ATOM 0 HA VAL A 72 17.305 16.099 10.138 1.00 0.00 H new ATOM 0 HB VAL A 72 16.939 15.264 7.298 1.00 0.00 H new ATOM 0 HG11 VAL A 72 17.374 12.871 8.004 1.00 0.00 H new ATOM 0 HG12 VAL A 72 18.810 13.913 8.143 1.00 0.00 H new ATOM 0 HG13 VAL A 72 17.883 13.475 9.598 1.00 0.00 H new ATOM 0 HG21 VAL A 72 15.192 13.660 8.263 1.00 0.00 H new ATOM 0 HG22 VAL A 72 15.495 14.368 9.868 1.00 0.00 H new ATOM 0 HG23 VAL A 72 14.802 15.369 8.570 1.00 0.00 H new ATOM 1020 N VAL A 73 19.490 16.917 7.747 1.00 0.00 N ATOM 1021 CA VAL A 73 20.911 17.338 7.582 1.00 0.00 C ATOM 1022 C VAL A 73 20.931 18.894 7.438 1.00 0.00 C ATOM 1023 O VAL A 73 20.680 19.437 6.356 1.00 0.00 O ATOM 1024 CB VAL A 73 21.612 16.591 6.397 1.00 0.00 C ATOM 1025 CG1 VAL A 73 23.091 17.013 6.238 1.00 0.00 C ATOM 1026 CG2 VAL A 73 21.607 15.053 6.543 1.00 0.00 C ATOM 0 H VAL A 73 18.942 16.962 6.888 1.00 0.00 H new ATOM 0 HA VAL A 73 21.496 17.057 8.458 1.00 0.00 H new ATOM 0 HB VAL A 73 21.023 16.877 5.526 1.00 0.00 H new ATOM 0 HG11 VAL A 73 23.537 16.470 5.405 1.00 0.00 H new ATOM 0 HG12 VAL A 73 23.145 18.084 6.043 1.00 0.00 H new ATOM 0 HG13 VAL A 73 23.635 16.783 7.154 1.00 0.00 H new ATOM 0 HG21 VAL A 73 22.109 14.605 5.686 1.00 0.00 H new ATOM 0 HG22 VAL A 73 22.130 14.773 7.458 1.00 0.00 H new ATOM 0 HG23 VAL A 73 20.578 14.695 6.589 1.00 0.00 H new ATOM 1036 N LYS A 74 21.283 19.609 8.524 1.00 0.00 N ATOM 1037 CA LYS A 74 21.393 21.095 8.514 1.00 0.00 C ATOM 1038 C LYS A 74 22.660 21.569 7.722 1.00 0.00 C ATOM 1039 O LYS A 74 23.784 21.539 8.232 1.00 0.00 O ATOM 1040 CB LYS A 74 21.342 21.569 9.991 1.00 0.00 C ATOM 1041 CG LYS A 74 21.209 23.099 10.171 1.00 0.00 C ATOM 1042 CD LYS A 74 21.141 23.510 11.654 1.00 0.00 C ATOM 1043 CE LYS A 74 21.017 25.032 11.829 1.00 0.00 C ATOM 1044 NZ LYS A 74 20.951 25.368 13.265 1.00 0.00 N ATOM 0 H LYS A 74 21.498 19.186 9.427 1.00 0.00 H new ATOM 0 HA LYS A 74 20.563 21.556 7.978 1.00 0.00 H new ATOM 0 HB2 LYS A 74 20.501 21.084 10.486 1.00 0.00 H new ATOM 0 HB3 LYS A 74 22.247 21.234 10.498 1.00 0.00 H new ATOM 0 HG2 LYS A 74 22.058 23.593 9.698 1.00 0.00 H new ATOM 0 HG3 LYS A 74 20.312 23.446 9.659 1.00 0.00 H new ATOM 0 HD2 LYS A 74 20.289 23.021 12.126 1.00 0.00 H new ATOM 0 HD3 LYS A 74 22.035 23.158 12.168 1.00 0.00 H new ATOM 0 HE2 LYS A 74 21.870 25.531 11.369 1.00 0.00 H new ATOM 0 HE3 LYS A 74 20.124 25.394 11.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 20.867 26.399 13.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 20.124 24.905 13.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 21.816 25.038 13.739 1.00 0.00 H new ATOM 1057 N GLY A 75 22.457 21.959 6.452 1.00 0.00 N ATOM 1058 CA GLY A 75 23.568 22.160 5.476 1.00 0.00 C ATOM 1059 C GLY A 75 23.808 21.072 4.393 1.00 0.00 C ATOM 1060 O GLY A 75 24.911 21.003 3.836 1.00 0.00 O ATOM 0 H GLY A 75 21.532 22.145 6.065 1.00 0.00 H new ATOM 0 HA2 GLY A 75 23.392 23.105 4.963 1.00 0.00 H new ATOM 0 HA3 GLY A 75 24.492 22.273 6.044 1.00 0.00 H new ATOM 1064 N THR A 76 22.797 20.265 4.026 1.00 0.00 N ATOM 1065 CA THR A 76 22.799 19.524 2.734 1.00 0.00 C ATOM 1066 C THR A 76 22.468 20.475 1.543 1.00 0.00 C ATOM 1067 O THR A 76 21.508 21.251 1.584 1.00 0.00 O ATOM 1068 CB THR A 76 21.885 18.262 2.764 1.00 0.00 C ATOM 1069 OG1 THR A 76 22.056 17.508 1.568 1.00 0.00 O ATOM 1070 CG2 THR A 76 20.371 18.488 2.920 1.00 0.00 C ATOM 0 H THR A 76 21.967 20.104 4.597 1.00 0.00 H new ATOM 0 HA THR A 76 23.810 19.148 2.578 1.00 0.00 H new ATOM 0 HB THR A 76 22.216 17.752 3.669 1.00 0.00 H new ATOM 0 HG1 THR A 76 22.982 17.193 1.509 1.00 0.00 H new ATOM 0 HG21 THR A 76 19.858 17.526 2.925 1.00 0.00 H new ATOM 0 HG22 THR A 76 20.176 19.009 3.858 1.00 0.00 H new ATOM 0 HG23 THR A 76 20.005 19.090 2.088 1.00 0.00 H new ATOM 1078 N LYS A 77 23.232 20.352 0.451 1.00 0.00 N ATOM 1079 CA LYS A 77 22.865 20.985 -0.854 1.00 0.00 C ATOM 1080 C LYS A 77 21.706 20.313 -1.683 1.00 0.00 C ATOM 1081 O LYS A 77 21.445 20.741 -2.812 1.00 0.00 O ATOM 1082 CB LYS A 77 24.166 21.216 -1.672 1.00 0.00 C ATOM 1083 CG LYS A 77 24.967 19.960 -2.084 1.00 0.00 C ATOM 1084 CD LYS A 77 26.137 20.288 -3.023 1.00 0.00 C ATOM 1085 CE LYS A 77 26.961 19.033 -3.331 1.00 0.00 C ATOM 1086 NZ LYS A 77 28.031 19.348 -4.292 1.00 0.00 N ATOM 0 H LYS A 77 24.106 19.826 0.429 1.00 0.00 H new ATOM 0 HA LYS A 77 22.394 21.937 -0.609 1.00 0.00 H new ATOM 0 HB2 LYS A 77 23.904 21.763 -2.578 1.00 0.00 H new ATOM 0 HB3 LYS A 77 24.823 21.861 -1.089 1.00 0.00 H new ATOM 0 HG2 LYS A 77 25.350 19.468 -1.190 1.00 0.00 H new ATOM 0 HG3 LYS A 77 24.299 19.252 -2.575 1.00 0.00 H new ATOM 0 HD2 LYS A 77 25.755 20.714 -3.951 1.00 0.00 H new ATOM 0 HD3 LYS A 77 26.775 21.043 -2.565 1.00 0.00 H new ATOM 0 HE2 LYS A 77 27.393 18.639 -2.411 1.00 0.00 H new ATOM 0 HE3 LYS A 77 26.314 18.256 -3.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 28.874 18.780 -4.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 27.708 19.128 -5.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 28.268 20.359 -4.229 1.00 0.00 H new ATOM 1099 N MET A 78 20.966 19.324 -1.135 1.00 0.00 N ATOM 1100 CA MET A 78 19.735 18.780 -1.762 1.00 0.00 C ATOM 1101 C MET A 78 18.543 19.786 -1.640 1.00 0.00 C ATOM 1102 O MET A 78 17.809 19.802 -0.645 1.00 0.00 O ATOM 1103 CB MET A 78 19.462 17.371 -1.158 1.00 0.00 C ATOM 1104 CG MET A 78 18.152 16.722 -1.654 1.00 0.00 C ATOM 1105 SD MET A 78 18.252 14.903 -1.867 1.00 0.00 S ATOM 1106 CE MET A 78 16.643 14.545 -1.059 1.00 0.00 C ATOM 0 H MET A 78 21.202 18.879 -0.248 1.00 0.00 H new ATOM 0 HA MET A 78 19.866 18.654 -2.837 1.00 0.00 H new ATOM 0 HB2 MET A 78 20.297 16.714 -1.402 1.00 0.00 H new ATOM 0 HB3 MET A 78 19.427 17.452 -0.072 1.00 0.00 H new ATOM 0 HG2 MET A 78 17.355 16.951 -0.947 1.00 0.00 H new ATOM 0 HG3 MET A 78 17.873 17.174 -2.606 1.00 0.00 H new ATOM 0 HE1 MET A 78 16.507 13.466 -0.982 1.00 0.00 H new ATOM 0 HE2 MET A 78 16.631 14.985 -0.062 1.00 0.00 H new ATOM 0 HE3 MET A 78 15.835 14.971 -1.653 1.00 0.00 H new ATOM 1116 N ALA A 79 18.328 20.587 -2.701 1.00 0.00 N ATOM 1117 CA ALA A 79 17.168 21.514 -2.788 1.00 0.00 C ATOM 1118 C ALA A 79 15.834 20.804 -3.207 1.00 0.00 C ATOM 1119 O ALA A 79 15.288 21.007 -4.296 1.00 0.00 O ATOM 1120 CB ALA A 79 17.607 22.658 -3.723 1.00 0.00 C ATOM 0 H ALA A 79 18.941 20.615 -3.516 1.00 0.00 H new ATOM 0 HA ALA A 79 16.911 21.915 -1.808 1.00 0.00 H new ATOM 0 HB1 ALA A 79 16.793 23.375 -3.827 1.00 0.00 H new ATOM 0 HB2 ALA A 79 18.479 23.158 -3.302 1.00 0.00 H new ATOM 0 HB3 ALA A 79 17.860 22.251 -4.702 1.00 0.00 H new ATOM 1126 N PHE A 80 15.309 19.978 -2.288 1.00 0.00 N ATOM 1127 CA PHE A 80 14.007 19.283 -2.434 1.00 0.00 C ATOM 1128 C PHE A 80 13.066 19.717 -1.264 1.00 0.00 C ATOM 1129 O PHE A 80 13.459 19.711 -0.092 1.00 0.00 O ATOM 1130 CB PHE A 80 14.286 17.750 -2.485 1.00 0.00 C ATOM 1131 CG PHE A 80 13.038 16.868 -2.674 1.00 0.00 C ATOM 1132 CD1 PHE A 80 12.327 16.898 -3.880 1.00 0.00 C ATOM 1133 CD2 PHE A 80 12.546 16.108 -1.607 1.00 0.00 C ATOM 1134 CE1 PHE A 80 11.121 16.213 -4.001 1.00 0.00 C ATOM 1135 CE2 PHE A 80 11.346 15.413 -1.735 1.00 0.00 C ATOM 1136 CZ PHE A 80 10.626 15.479 -2.927 1.00 0.00 C ATOM 0 H PHE A 80 15.779 19.767 -1.408 1.00 0.00 H new ATOM 0 HA PHE A 80 13.492 19.551 -3.356 1.00 0.00 H new ATOM 0 HB2 PHE A 80 14.981 17.549 -3.300 1.00 0.00 H new ATOM 0 HB3 PHE A 80 14.784 17.456 -1.561 1.00 0.00 H new ATOM 0 HD1 PHE A 80 12.716 17.455 -4.720 1.00 0.00 H new ATOM 0 HD2 PHE A 80 13.099 16.060 -0.681 1.00 0.00 H new ATOM 0 HE1 PHE A 80 10.569 16.251 -4.929 1.00 0.00 H new ATOM 0 HE2 PHE A 80 10.973 14.823 -0.911 1.00 0.00 H new ATOM 0 HZ PHE A 80 9.683 14.960 -3.017 1.00 0.00 H new ATOM 1146 N ALA A 81 11.806 20.063 -1.584 1.00 0.00 N ATOM 1147 CA ALA A 81 10.808 20.489 -0.565 1.00 0.00 C ATOM 1148 C ALA A 81 10.384 19.398 0.474 1.00 0.00 C ATOM 1149 O ALA A 81 10.527 19.636 1.677 1.00 0.00 O ATOM 1150 CB ALA A 81 9.618 21.104 -1.330 1.00 0.00 C ATOM 0 H ALA A 81 11.447 20.058 -2.539 1.00 0.00 H new ATOM 0 HA ALA A 81 11.277 21.226 0.087 1.00 0.00 H new ATOM 0 HB1 ALA A 81 8.859 21.431 -0.620 1.00 0.00 H new ATOM 0 HB2 ALA A 81 9.962 21.958 -1.913 1.00 0.00 H new ATOM 0 HB3 ALA A 81 9.191 20.357 -1.999 1.00 0.00 H new ATOM 1156 N GLY A 82 9.883 18.229 0.033 1.00 0.00 N ATOM 1157 CA GLY A 82 9.512 17.131 0.960 1.00 0.00 C ATOM 1158 C GLY A 82 8.347 16.230 0.497 1.00 0.00 C ATOM 1159 O GLY A 82 7.343 16.703 -0.041 1.00 0.00 O ATOM 0 H GLY A 82 9.725 18.016 -0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 82 10.389 16.505 1.122 1.00 0.00 H new ATOM 0 HA3 GLY A 82 9.249 17.567 1.924 1.00 0.00 H new ATOM 1163 N LEU A 83 8.456 14.927 0.788 1.00 0.00 N ATOM 1164 CA LEU A 83 7.330 13.962 0.654 1.00 0.00 C ATOM 1165 C LEU A 83 6.599 13.789 2.037 1.00 0.00 C ATOM 1166 O LEU A 83 7.163 13.120 2.914 1.00 0.00 O ATOM 1167 CB LEU A 83 7.860 12.590 0.136 1.00 0.00 C ATOM 1168 CG LEU A 83 8.395 12.497 -1.316 1.00 0.00 C ATOM 1169 CD1 LEU A 83 8.948 11.087 -1.590 1.00 0.00 C ATOM 1170 CD2 LEU A 83 7.329 12.828 -2.375 1.00 0.00 C ATOM 0 H LEU A 83 9.321 14.502 1.123 1.00 0.00 H new ATOM 0 HA LEU A 83 6.613 14.350 -0.069 1.00 0.00 H new ATOM 0 HB2 LEU A 83 8.661 12.272 0.804 1.00 0.00 H new ATOM 0 HB3 LEU A 83 7.053 11.865 0.238 1.00 0.00 H new ATOM 0 HG LEU A 83 9.185 13.243 -1.398 1.00 0.00 H new ATOM 0 HD11 LEU A 83 9.321 11.035 -2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 83 9.761 10.874 -0.896 1.00 0.00 H new ATOM 0 HD13 LEU A 83 8.154 10.352 -1.455 1.00 0.00 H new ATOM 0 HD21 LEU A 83 7.766 12.745 -3.370 1.00 0.00 H new ATOM 0 HD22 LEU A 83 6.497 12.129 -2.285 1.00 0.00 H new ATOM 0 HD23 LEU A 83 6.967 13.845 -2.222 1.00 0.00 H new ATOM 1182 N PRO A 84 5.367 14.316 2.304 1.00 0.00 N ATOM 1183 CA PRO A 84 4.651 14.065 3.592 1.00 0.00 C ATOM 1184 C PRO A 84 4.024 12.641 3.792 1.00 0.00 C ATOM 1185 O PRO A 84 4.090 12.096 4.896 1.00 0.00 O ATOM 1186 CB PRO A 84 3.625 15.217 3.610 1.00 0.00 C ATOM 1187 CG PRO A 84 3.345 15.537 2.139 1.00 0.00 C ATOM 1188 CD PRO A 84 4.681 15.296 1.434 1.00 0.00 C ATOM 0 HA PRO A 84 5.337 14.057 4.439 1.00 0.00 H new ATOM 0 HB2 PRO A 84 2.713 14.922 4.128 1.00 0.00 H new ATOM 0 HB3 PRO A 84 4.021 16.088 4.133 1.00 0.00 H new ATOM 0 HG2 PRO A 84 2.562 14.895 1.735 1.00 0.00 H new ATOM 0 HG3 PRO A 84 3.010 16.567 2.014 1.00 0.00 H new ATOM 0 HD2 PRO A 84 4.537 14.905 0.427 1.00 0.00 H new ATOM 0 HD3 PRO A 84 5.255 16.218 1.339 1.00 0.00 H new ATOM 1196 N LYS A 85 3.417 12.049 2.747 1.00 0.00 N ATOM 1197 CA LYS A 85 2.686 10.756 2.841 1.00 0.00 C ATOM 1198 C LYS A 85 3.631 9.516 2.927 1.00 0.00 C ATOM 1199 O LYS A 85 4.517 9.339 2.085 1.00 0.00 O ATOM 1200 CB LYS A 85 1.771 10.604 1.591 1.00 0.00 C ATOM 1201 CG LYS A 85 0.570 11.571 1.487 1.00 0.00 C ATOM 1202 CD LYS A 85 -0.267 11.304 0.220 1.00 0.00 C ATOM 1203 CE LYS A 85 -1.455 12.270 0.094 1.00 0.00 C ATOM 1204 NZ LYS A 85 -2.229 11.964 -1.124 1.00 0.00 N ATOM 0 H LYS A 85 3.415 12.449 1.809 1.00 0.00 H new ATOM 0 HA LYS A 85 2.107 10.782 3.764 1.00 0.00 H new ATOM 0 HB2 LYS A 85 2.387 10.730 0.701 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.389 9.583 1.572 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.061 11.464 2.369 1.00 0.00 H new ATOM 0 HG3 LYS A 85 0.931 12.600 1.475 1.00 0.00 H new ATOM 0 HD2 LYS A 85 0.369 11.397 -0.660 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -0.636 10.278 0.240 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -2.096 12.187 0.972 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -1.095 13.298 0.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -3.030 12.622 -1.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -1.617 12.065 -1.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -2.586 10.989 -1.072 1.00 0.00 H new ATOM 1217 N ILE A 86 3.357 8.594 3.875 1.00 0.00 N ATOM 1218 CA ILE A 86 4.005 7.244 3.920 1.00 0.00 C ATOM 1219 C ILE A 86 3.957 6.420 2.588 1.00 0.00 C ATOM 1220 O ILE A 86 5.006 5.935 2.164 1.00 0.00 O ATOM 1221 CB ILE A 86 3.554 6.431 5.189 1.00 0.00 C ATOM 1222 CG1 ILE A 86 4.378 5.117 5.345 1.00 0.00 C ATOM 1223 CG2 ILE A 86 2.034 6.119 5.258 1.00 0.00 C ATOM 1224 CD1 ILE A 86 4.398 4.480 6.741 1.00 0.00 C ATOM 0 H ILE A 86 2.688 8.752 4.629 1.00 0.00 H new ATOM 0 HA ILE A 86 5.071 7.445 4.024 1.00 0.00 H new ATOM 0 HB ILE A 86 3.761 7.097 6.026 1.00 0.00 H new ATOM 0 HG12 ILE A 86 3.985 4.383 4.641 1.00 0.00 H new ATOM 0 HG13 ILE A 86 5.407 5.323 5.050 1.00 0.00 H new ATOM 0 HG21 ILE A 86 1.819 5.556 6.166 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.471 7.052 5.267 1.00 0.00 H new ATOM 0 HG23 ILE A 86 1.744 5.529 4.389 1.00 0.00 H new ATOM 0 HD11 ILE A 86 5.003 3.574 6.719 1.00 0.00 H new ATOM 0 HD12 ILE A 86 4.824 5.184 7.456 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.381 4.229 7.041 1.00 0.00 H new ATOM 1236 N GLU A 87 2.791 6.304 1.923 1.00 0.00 N ATOM 1237 CA GLU A 87 2.665 5.654 0.585 1.00 0.00 C ATOM 1238 C GLU A 87 3.680 6.104 -0.516 1.00 0.00 C ATOM 1239 O GLU A 87 4.345 5.257 -1.105 1.00 0.00 O ATOM 1240 CB GLU A 87 1.190 5.746 0.085 1.00 0.00 C ATOM 1241 CG GLU A 87 0.543 7.161 -0.032 1.00 0.00 C ATOM 1242 CD GLU A 87 -0.496 7.308 -1.143 1.00 0.00 C ATOM 1243 OE1 GLU A 87 -1.551 6.679 -1.160 1.00 0.00 O ATOM 1244 OE2 GLU A 87 -0.124 8.217 -2.099 1.00 0.00 O ATOM 0 H GLU A 87 1.906 6.655 2.290 1.00 0.00 H new ATOM 0 HA GLU A 87 2.946 4.615 0.756 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.140 5.274 -0.896 1.00 0.00 H new ATOM 0 HB3 GLU A 87 0.572 5.151 0.757 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.072 7.408 0.920 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.334 7.893 -0.196 1.00 0.00 H new ATOM 1251 N ASP A 88 3.847 7.413 -0.758 1.00 0.00 N ATOM 1252 CA ASP A 88 4.837 7.949 -1.743 1.00 0.00 C ATOM 1253 C ASP A 88 6.335 7.663 -1.387 1.00 0.00 C ATOM 1254 O ASP A 88 7.104 7.291 -2.275 1.00 0.00 O ATOM 1255 CB ASP A 88 4.563 9.466 -1.945 1.00 0.00 C ATOM 1256 CG ASP A 88 3.196 9.809 -2.561 1.00 0.00 C ATOM 1257 OD1 ASP A 88 2.126 9.625 -1.978 1.00 0.00 O ATOM 1258 OD2 ASP A 88 3.304 10.320 -3.823 1.00 0.00 O ATOM 0 H ASP A 88 3.308 8.139 -0.285 1.00 0.00 H new ATOM 0 HA ASP A 88 4.690 7.410 -2.679 1.00 0.00 H new ATOM 0 HB2 ASP A 88 4.644 9.965 -0.979 1.00 0.00 H new ATOM 0 HB3 ASP A 88 5.345 9.878 -2.583 1.00 0.00 H new ATOM 1263 N ARG A 89 6.731 7.787 -0.106 1.00 0.00 N ATOM 1264 CA ARG A 89 8.066 7.339 0.392 1.00 0.00 C ATOM 1265 C ARG A 89 8.271 5.783 0.328 1.00 0.00 C ATOM 1266 O ARG A 89 9.250 5.329 -0.261 1.00 0.00 O ATOM 1267 CB ARG A 89 8.329 7.871 1.834 1.00 0.00 C ATOM 1268 CG ARG A 89 7.969 9.350 2.146 1.00 0.00 C ATOM 1269 CD ARG A 89 8.188 9.888 3.576 1.00 0.00 C ATOM 1270 NE ARG A 89 7.776 8.929 4.645 1.00 0.00 N ATOM 1271 CZ ARG A 89 7.361 9.240 5.873 1.00 0.00 C ATOM 1272 NH1 ARG A 89 7.348 10.448 6.368 1.00 0.00 N ATOM 1273 NH2 ARG A 89 6.956 8.273 6.638 1.00 0.00 N ATOM 0 H ARG A 89 6.143 8.198 0.619 1.00 0.00 H new ATOM 0 HA ARG A 89 8.800 7.771 -0.288 1.00 0.00 H new ATOM 0 HB2 ARG A 89 7.775 7.239 2.528 1.00 0.00 H new ATOM 0 HB3 ARG A 89 9.388 7.732 2.052 1.00 0.00 H new ATOM 0 HG2 ARG A 89 8.544 9.979 1.466 1.00 0.00 H new ATOM 0 HG3 ARG A 89 6.917 9.492 1.899 1.00 0.00 H new ATOM 0 HD2 ARG A 89 9.242 10.133 3.706 1.00 0.00 H new ATOM 0 HD3 ARG A 89 7.628 10.816 3.696 1.00 0.00 H new ATOM 0 HE ARG A 89 7.816 7.937 4.412 1.00 0.00 H new ATOM 0 HH11 ARG A 89 7.671 11.234 5.804 1.00 0.00 H new ATOM 0 HH12 ARG A 89 7.015 10.606 7.319 1.00 0.00 H new ATOM 0 HH21 ARG A 89 6.962 7.313 6.293 1.00 0.00 H new ATOM 0 HH22 ARG A 89 6.631 8.473 7.584 1.00 0.00 H new ATOM 1287 N ALA A 90 7.350 4.979 0.900 1.00 0.00 N ATOM 1288 CA ALA A 90 7.342 3.496 0.785 1.00 0.00 C ATOM 1289 C ALA A 90 7.281 2.891 -0.658 1.00 0.00 C ATOM 1290 O ALA A 90 8.063 1.986 -0.960 1.00 0.00 O ATOM 1291 CB ALA A 90 6.163 3.031 1.664 1.00 0.00 C ATOM 0 H ALA A 90 6.580 5.341 1.462 1.00 0.00 H new ATOM 0 HA ALA A 90 8.310 3.121 1.118 1.00 0.00 H new ATOM 0 HB1 ALA A 90 6.091 1.944 1.631 1.00 0.00 H new ATOM 0 HB2 ALA A 90 6.327 3.353 2.692 1.00 0.00 H new ATOM 0 HB3 ALA A 90 5.237 3.467 1.291 1.00 0.00 H new ATOM 1297 N ASN A 91 6.418 3.405 -1.560 1.00 0.00 N ATOM 1298 CA ASN A 91 6.441 3.062 -3.012 1.00 0.00 C ATOM 1299 C ASN A 91 7.802 3.387 -3.724 1.00 0.00 C ATOM 1300 O ASN A 91 8.391 2.510 -4.363 1.00 0.00 O ATOM 1301 CB ASN A 91 5.256 3.764 -3.742 1.00 0.00 C ATOM 1302 CG ASN A 91 3.824 3.310 -3.423 1.00 0.00 C ATOM 1303 OD1 ASN A 91 3.542 2.181 -3.046 1.00 0.00 O ATOM 1304 ND2 ASN A 91 2.846 4.161 -3.620 1.00 0.00 N ATOM 0 H ASN A 91 5.685 4.069 -1.311 1.00 0.00 H new ATOM 0 HA ASN A 91 6.330 1.980 -3.075 1.00 0.00 H new ATOM 0 HB2 ASN A 91 5.321 4.831 -3.528 1.00 0.00 H new ATOM 0 HB3 ASN A 91 5.410 3.644 -4.814 1.00 0.00 H new ATOM 0 HD21 ASN A 91 1.880 3.874 -3.459 1.00 0.00 H new ATOM 0 HD22 ASN A 91 3.051 5.109 -3.934 1.00 0.00 H new ATOM 1311 N LEU A 92 8.316 4.628 -3.585 1.00 0.00 N ATOM 1312 CA LEU A 92 9.700 5.006 -3.997 1.00 0.00 C ATOM 1313 C LEU A 92 10.861 4.140 -3.401 1.00 0.00 C ATOM 1314 O LEU A 92 11.717 3.685 -4.161 1.00 0.00 O ATOM 1315 CB LEU A 92 9.832 6.523 -3.688 1.00 0.00 C ATOM 1316 CG LEU A 92 11.169 7.216 -4.044 1.00 0.00 C ATOM 1317 CD1 LEU A 92 11.491 7.157 -5.542 1.00 0.00 C ATOM 1318 CD2 LEU A 92 11.125 8.682 -3.597 1.00 0.00 C ATOM 0 H LEU A 92 7.788 5.403 -3.184 1.00 0.00 H new ATOM 0 HA LEU A 92 9.825 4.795 -5.059 1.00 0.00 H new ATOM 0 HB2 LEU A 92 9.033 7.044 -4.216 1.00 0.00 H new ATOM 0 HB3 LEU A 92 9.654 6.665 -2.622 1.00 0.00 H new ATOM 0 HG LEU A 92 11.956 6.674 -3.519 1.00 0.00 H new ATOM 0 HD11 LEU A 92 12.440 7.659 -5.730 1.00 0.00 H new ATOM 0 HD12 LEU A 92 11.562 6.116 -5.858 1.00 0.00 H new ATOM 0 HD13 LEU A 92 10.700 7.654 -6.104 1.00 0.00 H new ATOM 0 HD21 LEU A 92 12.068 9.168 -3.849 1.00 0.00 H new ATOM 0 HD22 LEU A 92 10.307 9.193 -4.105 1.00 0.00 H new ATOM 0 HD23 LEU A 92 10.969 8.729 -2.519 1.00 0.00 H new ATOM 1330 N ILE A 93 10.884 3.881 -2.081 1.00 0.00 N ATOM 1331 CA ILE A 93 11.856 2.940 -1.440 1.00 0.00 C ATOM 1332 C ILE A 93 11.714 1.457 -1.949 1.00 0.00 C ATOM 1333 O ILE A 93 12.748 0.852 -2.228 1.00 0.00 O ATOM 1334 CB ILE A 93 11.855 3.147 0.120 1.00 0.00 C ATOM 1335 CG1 ILE A 93 12.360 4.567 0.540 1.00 0.00 C ATOM 1336 CG2 ILE A 93 12.691 2.090 0.888 1.00 0.00 C ATOM 1337 CD1 ILE A 93 11.945 5.018 1.951 1.00 0.00 C ATOM 0 H ILE A 93 10.237 4.310 -1.420 1.00 0.00 H new ATOM 0 HA ILE A 93 12.866 3.188 -1.767 1.00 0.00 H new ATOM 0 HB ILE A 93 10.807 3.032 0.397 1.00 0.00 H new ATOM 0 HG12 ILE A 93 13.448 4.582 0.476 1.00 0.00 H new ATOM 0 HG13 ILE A 93 11.989 5.295 -0.181 1.00 0.00 H new ATOM 0 HG21 ILE A 93 12.644 2.296 1.957 1.00 0.00 H new ATOM 0 HG22 ILE A 93 12.289 1.096 0.692 1.00 0.00 H new ATOM 0 HG23 ILE A 93 13.728 2.134 0.555 1.00 0.00 H new ATOM 0 HD11 ILE A 93 12.344 6.013 2.147 1.00 0.00 H new ATOM 0 HD12 ILE A 93 10.857 5.042 2.020 1.00 0.00 H new ATOM 0 HD13 ILE A 93 12.340 4.318 2.687 1.00 0.00 H new ATOM 1349 N ALA A 94 10.504 0.889 -2.161 1.00 0.00 N ATOM 1350 CA ALA A 94 10.329 -0.359 -2.965 1.00 0.00 C ATOM 1351 C ALA A 94 10.930 -0.350 -4.415 1.00 0.00 C ATOM 1352 O ALA A 94 11.614 -1.306 -4.793 1.00 0.00 O ATOM 1353 CB ALA A 94 8.831 -0.715 -2.984 1.00 0.00 C ATOM 0 H ALA A 94 9.633 1.268 -1.791 1.00 0.00 H new ATOM 0 HA ALA A 94 10.923 -1.124 -2.465 1.00 0.00 H new ATOM 0 HB1 ALA A 94 8.680 -1.624 -3.566 1.00 0.00 H new ATOM 0 HB2 ALA A 94 8.482 -0.876 -1.964 1.00 0.00 H new ATOM 0 HB3 ALA A 94 8.268 0.102 -3.435 1.00 0.00 H new ATOM 1359 N TYR A 95 10.735 0.729 -5.202 1.00 0.00 N ATOM 1360 CA TYR A 95 11.493 0.954 -6.469 1.00 0.00 C ATOM 1361 C TYR A 95 13.049 1.065 -6.314 1.00 0.00 C ATOM 1362 O TYR A 95 13.766 0.385 -7.051 1.00 0.00 O ATOM 1363 CB TYR A 95 10.843 2.150 -7.220 1.00 0.00 C ATOM 1364 CG TYR A 95 11.431 2.474 -8.606 1.00 0.00 C ATOM 1365 CD1 TYR A 95 11.406 1.522 -9.632 1.00 0.00 C ATOM 1366 CD2 TYR A 95 12.022 3.720 -8.840 1.00 0.00 C ATOM 1367 CE1 TYR A 95 11.988 1.805 -10.866 1.00 0.00 C ATOM 1368 CE2 TYR A 95 12.578 4.010 -10.083 1.00 0.00 C ATOM 1369 CZ TYR A 95 12.565 3.050 -11.093 1.00 0.00 C ATOM 1370 OH TYR A 95 13.097 3.330 -12.322 1.00 0.00 O ATOM 0 H TYR A 95 10.060 1.464 -4.989 1.00 0.00 H new ATOM 0 HA TYR A 95 11.406 0.053 -7.076 1.00 0.00 H new ATOM 0 HB2 TYR A 95 9.779 1.945 -7.337 1.00 0.00 H new ATOM 0 HB3 TYR A 95 10.930 3.038 -6.593 1.00 0.00 H new ATOM 0 HD1 TYR A 95 10.934 0.565 -9.467 1.00 0.00 H new ATOM 0 HD2 TYR A 95 12.047 4.460 -8.054 1.00 0.00 H new ATOM 0 HE1 TYR A 95 11.991 1.058 -11.646 1.00 0.00 H new ATOM 0 HE2 TYR A 95 13.019 4.979 -10.264 1.00 0.00 H new ATOM 0 HH TYR A 95 13.241 4.296 -12.404 1.00 0.00 H new ATOM 1380 N LEU A 96 13.575 1.863 -5.370 1.00 0.00 N ATOM 1381 CA LEU A 96 15.034 1.892 -5.054 1.00 0.00 C ATOM 1382 C LEU A 96 15.638 0.572 -4.451 1.00 0.00 C ATOM 1383 O LEU A 96 16.801 0.285 -4.730 1.00 0.00 O ATOM 1384 CB LEU A 96 15.337 3.128 -4.166 1.00 0.00 C ATOM 1385 CG LEU A 96 14.998 4.537 -4.734 1.00 0.00 C ATOM 1386 CD1 LEU A 96 15.117 5.609 -3.638 1.00 0.00 C ATOM 1387 CD2 LEU A 96 15.881 4.909 -5.936 1.00 0.00 C ATOM 0 H LEU A 96 13.018 2.503 -4.804 1.00 0.00 H new ATOM 0 HA LEU A 96 15.546 1.973 -6.013 1.00 0.00 H new ATOM 0 HB2 LEU A 96 14.794 3.007 -3.228 1.00 0.00 H new ATOM 0 HB3 LEU A 96 16.400 3.113 -3.924 1.00 0.00 H new ATOM 0 HG LEU A 96 13.967 4.497 -5.085 1.00 0.00 H new ATOM 0 HD11 LEU A 96 14.876 6.586 -4.057 1.00 0.00 H new ATOM 0 HD12 LEU A 96 14.424 5.380 -2.828 1.00 0.00 H new ATOM 0 HD13 LEU A 96 16.136 5.622 -3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 96 15.606 5.900 -6.296 1.00 0.00 H new ATOM 0 HD22 LEU A 96 16.928 4.911 -5.632 1.00 0.00 H new ATOM 0 HD23 LEU A 96 15.736 4.180 -6.733 1.00 0.00 H new ATOM 1399 N GLU A 97 14.878 -0.247 -3.692 1.00 0.00 N ATOM 1400 CA GLU A 97 15.213 -1.681 -3.418 1.00 0.00 C ATOM 1401 C GLU A 97 15.292 -2.606 -4.683 1.00 0.00 C ATOM 1402 O GLU A 97 16.224 -3.408 -4.776 1.00 0.00 O ATOM 1403 CB GLU A 97 14.199 -2.267 -2.393 1.00 0.00 C ATOM 1404 CG GLU A 97 14.340 -1.749 -0.942 1.00 0.00 C ATOM 1405 CD GLU A 97 13.256 -2.249 0.008 1.00 0.00 C ATOM 1406 OE1 GLU A 97 13.486 -3.530 0.419 1.00 0.00 O ATOM 1407 OE2 GLU A 97 12.297 -1.568 0.362 1.00 0.00 O ATOM 0 H GLU A 97 14.012 0.058 -3.247 1.00 0.00 H new ATOM 0 HA GLU A 97 16.225 -1.670 -3.013 1.00 0.00 H new ATOM 0 HB2 GLU A 97 13.190 -2.048 -2.742 1.00 0.00 H new ATOM 0 HB3 GLU A 97 14.305 -3.352 -2.384 1.00 0.00 H new ATOM 0 HG2 GLU A 97 15.314 -2.048 -0.554 1.00 0.00 H new ATOM 0 HG3 GLU A 97 14.323 -0.659 -0.954 1.00 0.00 H new ATOM 1414 N GLY A 98 14.351 -2.499 -5.644 1.00 0.00 N ATOM 1415 CA GLY A 98 14.518 -3.093 -7.003 1.00 0.00 C ATOM 1416 C GLY A 98 15.691 -2.577 -7.880 1.00 0.00 C ATOM 1417 O GLY A 98 16.371 -3.381 -8.519 1.00 0.00 O ATOM 0 H GLY A 98 13.466 -2.009 -5.512 1.00 0.00 H new ATOM 0 HA2 GLY A 98 14.637 -4.170 -6.885 1.00 0.00 H new ATOM 0 HA3 GLY A 98 13.592 -2.933 -7.555 1.00 0.00 H new ATOM 1421 N GLN A 99 15.937 -1.257 -7.910 1.00 0.00 N ATOM 1422 CA GLN A 99 17.133 -0.659 -8.570 1.00 0.00 C ATOM 1423 C GLN A 99 18.422 -0.749 -7.674 1.00 0.00 C ATOM 1424 O GLN A 99 18.903 0.264 -7.153 1.00 0.00 O ATOM 1425 CB GLN A 99 16.789 0.815 -8.958 1.00 0.00 C ATOM 1426 CG GLN A 99 15.623 1.075 -9.950 1.00 0.00 C ATOM 1427 CD GLN A 99 15.888 0.668 -11.401 1.00 0.00 C ATOM 1428 OE1 GLN A 99 16.458 1.413 -12.191 1.00 0.00 O ATOM 1429 NE2 GLN A 99 15.486 -0.514 -11.801 1.00 0.00 N ATOM 0 H GLN A 99 15.320 -0.567 -7.481 1.00 0.00 H new ATOM 0 HA GLN A 99 17.371 -1.229 -9.468 1.00 0.00 H new ATOM 0 HB2 GLN A 99 16.566 1.355 -8.038 1.00 0.00 H new ATOM 0 HB3 GLN A 99 17.688 1.263 -9.381 1.00 0.00 H new ATOM 0 HG2 GLN A 99 14.742 0.539 -9.596 1.00 0.00 H new ATOM 0 HG3 GLN A 99 15.380 2.137 -9.928 1.00 0.00 H new ATOM 0 HE21 GLN A 99 15.011 -1.139 -11.149 1.00 0.00 H new ATOM 0 HE22 GLN A 99 15.648 -0.809 -12.764 1.00 0.00 H new ATOM 1438 N GLN A 100 18.992 -1.958 -7.513 1.00 0.00 N ATOM 1439 CA GLN A 100 20.258 -2.177 -6.759 1.00 0.00 C ATOM 1440 C GLN A 100 21.121 -3.229 -7.495 1.00 0.00 C ATOM 1441 O GLN A 100 22.251 -2.884 -7.908 1.00 0.00 O ATOM 1442 CB GLN A 100 20.038 -2.579 -5.271 1.00 0.00 C ATOM 1443 CG GLN A 100 19.225 -1.584 -4.400 1.00 0.00 C ATOM 1444 CD GLN A 100 19.560 -1.507 -2.914 1.00 0.00 C ATOM 1445 OE1 GLN A 100 20.234 -0.589 -2.461 1.00 0.00 O ATOM 1446 NE2 GLN A 100 19.085 -2.416 -2.100 1.00 0.00 N ATOM 1447 OXT GLN A 100 20.691 -4.398 -7.650 1.00 0.00 O ATOM 0 H GLN A 100 18.595 -2.815 -7.898 1.00 0.00 H new ATOM 0 HA GLN A 100 20.781 -1.221 -6.727 1.00 0.00 H new ATOM 0 HB2 GLN A 100 19.532 -3.544 -5.249 1.00 0.00 H new ATOM 0 HB3 GLN A 100 21.014 -2.720 -4.807 1.00 0.00 H new ATOM 0 HG2 GLN A 100 19.349 -0.588 -4.824 1.00 0.00 H new ATOM 0 HG3 GLN A 100 18.170 -1.841 -4.493 1.00 0.00 H new ATOM 0 HE21 GLN A 100 18.523 -3.184 -2.466 1.00 0.00 H new ATOM 0 HE22 GLN A 100 19.277 -2.356 -1.100 1.00 0.00 H new TER 1456 GLN A 100 HETATM 1457 FE HEC A 101 18.529 14.267 -3.874 1.00 0.00 FE HETATM 1458 CHA HEC A 101 21.393 13.625 -2.090 1.00 0.00 C HETATM 1459 CHB HEC A 101 17.522 11.232 -2.514 1.00 0.00 C HETATM 1460 CHC HEC A 101 15.524 14.944 -5.018 1.00 0.00 C HETATM 1461 CHD HEC A 101 19.656 16.878 -5.303 1.00 0.00 C HETATM 1462 NA HEC A 101 19.175 12.927 -2.522 1.00 0.00 N HETATM 1463 C1A HEC A 101 20.356 12.797 -1.944 1.00 0.00 C HETATM 1464 C2A HEC A 101 20.567 11.697 -1.174 1.00 0.00 C HETATM 1465 C3A HEC A 101 19.428 11.032 -1.258 1.00 0.00 C HETATM 1466 C4A HEC A 101 18.683 11.763 -2.128 1.00 0.00 C HETATM 1467 CMA HEC A 101 19.121 9.699 -0.545 1.00 0.00 C HETATM 1468 CAA HEC A 101 21.828 11.164 -0.447 1.00 0.00 C HETATM 1469 CBA HEC A 101 22.600 10.191 -1.379 1.00 0.00 C HETATM 1470 CGA HEC A 101 23.979 9.698 -0.941 1.00 0.00 C HETATM 1471 O1A HEC A 101 24.615 8.983 -1.753 1.00 0.00 O HETATM 1472 O2A HEC A 101 24.464 10.035 0.163 1.00 0.00 O HETATM 1473 NB HEC A 101 16.952 13.265 -3.825 1.00 0.00 N HETATM 1474 C1B HEC A 101 16.607 11.950 -3.396 1.00 0.00 C HETATM 1475 C2B HEC A 101 15.345 11.509 -3.781 1.00 0.00 C HETATM 1476 C3B HEC A 101 14.722 12.596 -4.360 1.00 0.00 C HETATM 1477 C4B HEC A 101 15.679 13.632 -4.354 1.00 0.00 C HETATM 1478 CMB HEC A 101 14.799 10.076 -3.679 1.00 0.00 C HETATM 1479 CAB HEC A 101 13.335 12.586 -5.040 1.00 0.00 C HETATM 1480 CBB HEC A 101 12.202 12.417 -4.012 1.00 0.00 C HETATM 1481 NC HEC A 101 17.714 15.709 -4.734 1.00 0.00 N HETATM 1482 C1C HEC A 101 16.519 15.819 -5.218 1.00 0.00 C HETATM 1483 C2C HEC A 101 16.335 16.878 -6.040 1.00 0.00 C HETATM 1484 C3C HEC A 101 17.550 17.409 -6.188 1.00 0.00 C HETATM 1485 C4C HEC A 101 18.334 16.649 -5.381 1.00 0.00 C HETATM 1486 CMC HEC A 101 15.072 17.386 -6.757 1.00 0.00 C HETATM 1487 CAC HEC A 101 17.942 18.544 -7.179 1.00 0.00 C HETATM 1488 CBC HEC A 101 17.214 19.882 -6.969 1.00 0.00 C HETATM 1489 ND HEC A 101 20.225 14.942 -3.853 1.00 0.00 N HETATM 1490 C1D HEC A 101 20.629 16.126 -4.492 1.00 0.00 C HETATM 1491 C2D HEC A 101 21.913 16.573 -4.144 1.00 0.00 C HETATM 1492 C3D HEC A 101 22.394 15.678 -3.212 1.00 0.00 C HETATM 1493 C4D HEC A 101 21.374 14.734 -3.045 1.00 0.00 C HETATM 1494 CMD HEC A 101 22.612 17.850 -4.621 1.00 0.00 C HETATM 1495 CAD HEC A 101 23.718 15.787 -2.434 1.00 0.00 C HETATM 1496 CBD HEC A 101 23.500 16.462 -1.063 1.00 0.00 C HETATM 1497 CGD HEC A 101 24.732 16.773 -0.218 1.00 0.00 C HETATM 1498 O1D HEC A 101 24.529 17.330 0.884 1.00 0.00 O HETATM 1499 O2D HEC A 101 25.882 16.494 -0.622 1.00 0.00 O HETATM 0 HMD3 HEC A 101 22.708 17.829 -5.707 1.00 0.00 H new HETATM 0 HMD2 HEC A 101 22.024 18.719 -4.326 1.00 0.00 H new HETATM 0 HMD1 HEC A 101 23.603 17.913 -4.170 1.00 0.00 H new HETATM 0 HMC3 HEC A 101 14.695 16.610 -7.423 1.00 0.00 H new HETATM 0 HMC2 HEC A 101 14.309 17.633 -6.019 1.00 0.00 H new HETATM 0 HMC1 HEC A 101 15.316 18.275 -7.338 1.00 0.00 H new HETATM 0 HMB3 HEC A 101 15.426 9.405 -4.267 1.00 0.00 H new HETATM 0 HMB2 HEC A 101 14.805 9.758 -2.637 1.00 0.00 H new HETATM 0 HMB1 HEC A 101 13.779 10.047 -4.061 1.00 0.00 H new HETATM 0 HMA3 HEC A 101 19.832 8.940 -0.871 1.00 0.00 H new HETATM 0 HMA2 HEC A 101 19.205 9.835 0.533 1.00 0.00 H new HETATM 0 HMA1 HEC A 101 18.109 9.379 -0.792 1.00 0.00 H new HETATM 0 HBD2 HEC A 101 22.965 17.397 -1.231 1.00 0.00 H new HETATM 0 HBD1 HEC A 101 22.844 15.821 -0.475 1.00 0.00 H new HETATM 0 HBC3 HEC A 101 16.140 19.733 -7.080 1.00 0.00 H new HETATM 0 HBC2 HEC A 101 17.427 20.259 -5.969 1.00 0.00 H new HETATM 0 HBC1 HEC A 101 17.559 20.604 -7.710 1.00 0.00 H new HETATM 0 HBB3 HEC A 101 12.331 11.474 -3.480 1.00 0.00 H new HETATM 0 HBB2 HEC A 101 12.230 13.242 -3.300 1.00 0.00 H new HETATM 0 HBB1 HEC A 101 11.241 12.415 -4.527 1.00 0.00 H new HETATM 0 HBA2 HEC A 101 21.971 9.315 -1.538 1.00 0.00 H new HETATM 0 HBA1 HEC A 101 22.715 10.680 -2.346 1.00 0.00 H new HETATM 0 HAD2 HEC A 101 24.143 14.793 -2.291 1.00 0.00 H new HETATM 0 HAD1 HEC A 101 24.439 16.361 -3.015 1.00 0.00 H new HETATM 0 HAA2 HEC A 101 22.472 11.995 -0.160 1.00 0.00 H new HETATM 0 HAA1 HEC A 101 21.540 10.652 0.471 1.00 0.00 H new HETATM 0 HHD HEC A 101 20.047 17.702 -5.899 1.00 0.00 H new HETATM 0 HHC HEC A 101 14.530 15.219 -5.370 1.00 0.00 H new HETATM 0 HHB HEC A 101 17.250 10.237 -2.162 1.00 0.00 H new HETATM 0 HHA HEC A 101 22.282 13.470 -1.479 1.00 0.00 H new HETATM 0 H2D HEC A 101 26.365 16.007 0.078 1.00 0.00 H new HETATM 0 H2A HEC A 101 25.184 10.685 0.020 1.00 0.00 H new