USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 390 hydrogens (0 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 28 MET CE :methyl -179:sc= -2 (180deg=-0.229) USER MOD Set 1.2: A 45 CYS SG : rot 80:sc= -1.3 USER MOD Set 2.1: A 4 THR OG1 : rot 180:sc= -1.19 USER MOD Set 2.2: A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -139:sc= 0.584 (180deg=0.0664) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 15 MET CE :methyl -111:sc= -1.11 (180deg=-5.27!) USER MOD Single : A 19 THR OG1 : rot -78:sc= -0.627! USER MOD Single : A 25 ASN : amide:sc= 0.318 K(o=0.32,f=-0.55) USER MOD Single : A 26 ASN : amide:sc= -0.377 X(o=-0.38,f=-0.22) USER MOD Single : A 40 SER OG : rot -103:sc= 0.52 USER MOD Single : A 48 HIS : no HE2:sc= 0.265 K(o=0.26,f=-0.97) USER MOD Single : A 54 LYS NZ :NH3+ 177:sc= 0.702 (180deg=0.58) USER MOD Single : A 57 LYS NZ :NH3+ -179:sc= 0.926 (180deg=0.881) USER MOD Single : A 60 ASN : amide:sc= 0.198 K(o=0.2,f=-1.2) USER MOD Single : A 62 TYR OH : rot -161:sc= -1.49! USER MOD ----------------------------------------------------------------- ATOM 42 N ILE A 3 9.725 -1.286 1.986 1.00 75.31 N ATOM 43 CA ILE A 3 8.432 -1.981 1.940 1.00 20.03 C ATOM 44 C ILE A 3 8.531 -3.393 1.336 1.00 54.04 C ATOM 45 O ILE A 3 9.219 -3.617 0.336 1.00 21.23 O ATOM 46 CB ILE A 3 7.385 -1.158 1.142 1.00 13.22 C ATOM 47 CG1 ILE A 3 7.228 0.244 1.758 1.00 74.11 C ATOM 48 CG2 ILE A 3 6.037 -1.882 1.095 1.00 14.30 C ATOM 49 CD1 ILE A 3 6.805 0.230 3.214 1.00 1.35 C ATOM 0 HA ILE A 3 8.112 -2.083 2.977 1.00 20.03 H new ATOM 0 HB ILE A 3 7.742 -1.051 0.118 1.00 13.22 H new ATOM 0 HG12 ILE A 3 8.175 0.777 1.670 1.00 74.11 H new ATOM 0 HG13 ILE A 3 6.492 0.804 1.181 1.00 74.11 H new ATOM 0 HG21 ILE A 3 5.322 -1.284 0.530 1.00 14.30 H new ATOM 0 HG22 ILE A 3 6.161 -2.851 0.612 1.00 14.30 H new ATOM 0 HG23 ILE A 3 5.667 -2.028 2.110 1.00 14.30 H new ATOM 0 HD11 ILE A 3 6.716 1.254 3.577 1.00 1.35 H new ATOM 0 HD12 ILE A 3 5.843 -0.274 3.309 1.00 1.35 H new ATOM 0 HD13 ILE A 3 7.552 -0.300 3.805 1.00 1.35 H new ATOM 61 N THR A 4 7.831 -4.339 1.961 1.00 30.23 N ATOM 62 CA THR A 4 7.719 -5.713 1.452 1.00 54.51 C ATOM 63 C THR A 4 6.241 -6.104 1.322 1.00 40.04 C ATOM 64 O THR A 4 5.381 -5.516 1.975 1.00 55.14 O ATOM 65 CB THR A 4 8.421 -6.735 2.381 1.00 25.00 C ATOM 66 OG1 THR A 4 7.746 -6.800 3.648 1.00 61.44 O ATOM 67 CG2 THR A 4 9.886 -6.367 2.602 1.00 2.42 C ATOM 0 H THR A 4 7.325 -4.179 2.832 1.00 30.23 H new ATOM 0 HA THR A 4 8.209 -5.736 0.479 1.00 54.51 H new ATOM 0 HB THR A 4 8.379 -7.710 1.895 1.00 25.00 H new ATOM 0 HG1 THR A 4 8.197 -7.450 4.226 1.00 61.44 H new ATOM 0 HG21 THR A 4 10.351 -7.103 3.258 1.00 2.42 H new ATOM 0 HG22 THR A 4 10.406 -6.354 1.644 1.00 2.42 H new ATOM 0 HG23 THR A 4 9.948 -5.381 3.062 1.00 2.42 H new ATOM 75 N LYS A 5 5.939 -7.103 0.494 1.00 11.53 N ATOM 76 CA LYS A 5 4.544 -7.516 0.282 1.00 31.42 C ATOM 77 C LYS A 5 3.984 -8.245 1.517 1.00 32.24 C ATOM 78 O LYS A 5 2.769 -8.421 1.653 1.00 0.24 O ATOM 79 CB LYS A 5 4.455 -8.406 -0.958 1.00 2.24 C ATOM 80 CG LYS A 5 5.364 -9.620 -0.880 1.00 3.24 C ATOM 81 CD LYS A 5 5.376 -10.420 -2.171 1.00 21.42 C ATOM 82 CE LYS A 5 6.332 -11.593 -2.061 1.00 21.44 C ATOM 83 NZ LYS A 5 5.854 -12.613 -1.085 1.00 41.14 N ATOM 0 H LYS A 5 6.627 -7.638 -0.036 1.00 11.53 H new ATOM 0 HA LYS A 5 3.937 -6.624 0.126 1.00 31.42 H new ATOM 0 HB2 LYS A 5 3.425 -8.737 -1.088 1.00 2.24 H new ATOM 0 HB3 LYS A 5 4.715 -7.820 -1.839 1.00 2.24 H new ATOM 0 HG2 LYS A 5 6.378 -9.296 -0.647 1.00 3.24 H new ATOM 0 HG3 LYS A 5 5.039 -10.262 -0.061 1.00 3.24 H new ATOM 0 HD2 LYS A 5 4.371 -10.781 -2.391 1.00 21.42 H new ATOM 0 HD3 LYS A 5 5.673 -9.778 -3.001 1.00 21.42 H new ATOM 0 HE2 LYS A 5 6.452 -12.056 -3.040 1.00 21.44 H new ATOM 0 HE3 LYS A 5 7.315 -11.233 -1.757 1.00 21.44 H new ATOM 0 HZ1 LYS A 5 6.658 -12.961 -0.524 1.00 41.14 H new ATOM 0 HZ2 LYS A 5 5.150 -12.184 -0.451 1.00 41.14 H new ATOM 0 HZ3 LYS A 5 5.420 -13.407 -1.597 1.00 41.14 H new ATOM 97 N ASP A 6 4.883 -8.660 2.409 1.00 52.23 N ATOM 98 CA ASP A 6 4.505 -9.303 3.670 1.00 22.45 C ATOM 99 C ASP A 6 3.886 -8.285 4.652 1.00 13.14 C ATOM 100 O ASP A 6 3.118 -8.650 5.546 1.00 65.11 O ATOM 101 CB ASP A 6 5.748 -9.956 4.291 1.00 74.44 C ATOM 102 CG ASP A 6 5.425 -10.805 5.508 1.00 12.44 C ATOM 103 OD1 ASP A 6 4.988 -11.962 5.330 1.00 71.51 O ATOM 104 OD2 ASP A 6 5.608 -10.324 6.649 1.00 11.21 O ATOM 0 H ASP A 6 5.890 -8.561 2.280 1.00 52.23 H new ATOM 0 HA ASP A 6 3.751 -10.064 3.467 1.00 22.45 H new ATOM 0 HB2 ASP A 6 6.239 -10.577 3.541 1.00 74.44 H new ATOM 0 HB3 ASP A 6 6.457 -9.178 4.575 1.00 74.44 H new ATOM 109 N MET A 7 4.216 -7.005 4.464 1.00 21.23 N ATOM 110 CA MET A 7 3.741 -5.931 5.348 1.00 30.41 C ATOM 111 C MET A 7 2.221 -5.705 5.233 1.00 52.13 C ATOM 112 O MET A 7 1.577 -6.170 4.293 1.00 74.20 O ATOM 113 CB MET A 7 4.490 -4.628 5.035 1.00 41.30 C ATOM 114 CG MET A 7 5.972 -4.680 5.373 1.00 25.14 C ATOM 115 SD MET A 7 6.843 -3.175 4.898 1.00 23.31 S ATOM 116 CE MET A 7 8.479 -3.526 5.533 1.00 61.41 C ATOM 0 H MET A 7 4.814 -6.683 3.703 1.00 21.23 H new ATOM 0 HA MET A 7 3.945 -6.239 6.373 1.00 30.41 H new ATOM 0 HB2 MET A 7 4.376 -4.399 3.976 1.00 41.30 H new ATOM 0 HB3 MET A 7 4.028 -3.811 5.590 1.00 41.30 H new ATOM 0 HG2 MET A 7 6.091 -4.842 6.444 1.00 25.14 H new ATOM 0 HG3 MET A 7 6.426 -5.533 4.869 1.00 25.14 H new ATOM 0 HE1 MET A 7 9.140 -2.687 5.318 1.00 61.41 H new ATOM 0 HE2 MET A 7 8.426 -3.679 6.611 1.00 61.41 H new ATOM 0 HE3 MET A 7 8.869 -4.426 5.057 1.00 61.41 H new ATOM 126 N ILE A 8 1.664 -4.976 6.200 1.00 24.41 N ATOM 127 CA ILE A 8 0.222 -4.704 6.252 1.00 31.54 C ATOM 128 C ILE A 8 -0.127 -3.368 5.572 1.00 11.11 C ATOM 129 O ILE A 8 0.538 -2.357 5.800 1.00 53.32 O ATOM 130 CB ILE A 8 -0.266 -4.655 7.721 1.00 21.13 C ATOM 131 CG1 ILE A 8 0.096 -5.957 8.461 1.00 42.02 C ATOM 132 CG2 ILE A 8 -1.769 -4.393 7.783 1.00 42.31 C ATOM 133 CD1 ILE A 8 -0.519 -7.207 7.864 1.00 3.31 C ATOM 0 H ILE A 8 2.193 -4.559 6.966 1.00 24.41 H new ATOM 0 HA ILE A 8 -0.277 -5.513 5.718 1.00 31.54 H new ATOM 0 HB ILE A 8 0.242 -3.830 8.221 1.00 21.13 H new ATOM 0 HG12 ILE A 8 1.180 -6.068 8.468 1.00 42.02 H new ATOM 0 HG13 ILE A 8 -0.222 -5.871 9.500 1.00 42.02 H new ATOM 0 HG21 ILE A 8 -2.090 -4.363 8.824 1.00 42.31 H new ATOM 0 HG22 ILE A 8 -1.992 -3.438 7.306 1.00 42.31 H new ATOM 0 HG23 ILE A 8 -2.299 -5.191 7.263 1.00 42.31 H new ATOM 0 HD11 ILE A 8 -0.213 -8.077 8.446 1.00 3.31 H new ATOM 0 HD12 ILE A 8 -1.606 -7.122 7.882 1.00 3.31 H new ATOM 0 HD13 ILE A 8 -0.181 -7.322 6.834 1.00 3.31 H new ATOM 145 N ILE A 9 -1.187 -3.365 4.759 1.00 13.52 N ATOM 146 CA ILE A 9 -1.619 -2.150 4.051 1.00 23.52 C ATOM 147 C ILE A 9 -1.950 -1.006 5.026 1.00 34.14 C ATOM 148 O ILE A 9 -1.449 0.112 4.882 1.00 11.51 O ATOM 149 CB ILE A 9 -2.850 -2.432 3.150 1.00 11.15 C ATOM 150 CG1 ILE A 9 -2.501 -3.493 2.092 1.00 4.53 C ATOM 151 CG2 ILE A 9 -3.346 -1.145 2.486 1.00 60.40 C ATOM 152 CD1 ILE A 9 -3.629 -3.797 1.130 1.00 55.23 C ATOM 0 H ILE A 9 -1.762 -4.186 4.573 1.00 13.52 H new ATOM 0 HA ILE A 9 -0.782 -1.840 3.426 1.00 23.52 H new ATOM 0 HB ILE A 9 -3.655 -2.817 3.775 1.00 11.15 H new ATOM 0 HG12 ILE A 9 -1.634 -3.154 1.524 1.00 4.53 H new ATOM 0 HG13 ILE A 9 -2.210 -4.414 2.598 1.00 4.53 H new ATOM 0 HG21 ILE A 9 -4.210 -1.368 1.859 1.00 60.40 H new ATOM 0 HG22 ILE A 9 -3.631 -0.426 3.254 1.00 60.40 H new ATOM 0 HG23 ILE A 9 -2.551 -0.723 1.871 1.00 60.40 H new ATOM 0 HD11 ILE A 9 -3.304 -4.554 0.416 1.00 55.23 H new ATOM 0 HD12 ILE A 9 -4.491 -4.168 1.685 1.00 55.23 H new ATOM 0 HD13 ILE A 9 -3.906 -2.889 0.595 1.00 55.23 H new ATOM 164 N ALA A 10 -2.791 -1.291 6.023 1.00 64.42 N ATOM 165 CA ALA A 10 -3.182 -0.284 7.019 1.00 25.32 C ATOM 166 C ALA A 10 -1.963 0.290 7.756 1.00 14.05 C ATOM 167 O ALA A 10 -1.881 1.495 7.996 1.00 33.40 O ATOM 168 CB ALA A 10 -4.172 -0.878 8.016 1.00 24.14 C ATOM 0 H ALA A 10 -3.215 -2.208 6.164 1.00 64.42 H new ATOM 0 HA ALA A 10 -3.663 0.536 6.486 1.00 25.32 H new ATOM 0 HB1 ALA A 10 -4.452 -0.119 8.747 1.00 24.14 H new ATOM 0 HB2 ALA A 10 -5.062 -1.217 7.487 1.00 24.14 H new ATOM 0 HB3 ALA A 10 -3.710 -1.722 8.528 1.00 24.14 H new ATOM 174 N ASP A 11 -1.019 -0.581 8.107 1.00 32.21 N ATOM 175 CA ASP A 11 0.222 -0.166 8.771 1.00 74.31 C ATOM 176 C ASP A 11 0.998 0.844 7.906 1.00 72.13 C ATOM 177 O ASP A 11 1.472 1.868 8.402 1.00 45.32 O ATOM 178 CB ASP A 11 1.086 -1.396 9.072 1.00 13.30 C ATOM 179 CG ASP A 11 2.331 -1.052 9.869 1.00 25.15 C ATOM 180 OD1 ASP A 11 2.259 -1.027 11.115 1.00 13.40 O ATOM 181 OD2 ASP A 11 3.392 -0.816 9.254 1.00 5.31 O ATOM 0 H ASP A 11 -1.088 -1.585 7.943 1.00 32.21 H new ATOM 0 HA ASP A 11 -0.033 0.326 9.710 1.00 74.31 H new ATOM 0 HB2 ASP A 11 0.494 -2.125 9.626 1.00 13.30 H new ATOM 0 HB3 ASP A 11 1.378 -1.869 8.134 1.00 13.30 H new ATOM 186 N VAL A 12 1.108 0.554 6.608 1.00 73.43 N ATOM 187 CA VAL A 12 1.739 1.478 5.656 1.00 42.15 C ATOM 188 C VAL A 12 1.035 2.849 5.660 1.00 23.22 C ATOM 189 O VAL A 12 1.687 3.898 5.664 1.00 22.42 O ATOM 190 CB VAL A 12 1.735 0.888 4.221 1.00 31.41 C ATOM 191 CG1 VAL A 12 2.328 1.875 3.216 1.00 64.41 C ATOM 192 CG2 VAL A 12 2.496 -0.439 4.183 1.00 44.03 C ATOM 0 H VAL A 12 0.769 -0.312 6.190 1.00 73.43 H new ATOM 0 HA VAL A 12 2.772 1.617 5.975 1.00 42.15 H new ATOM 0 HB VAL A 12 0.699 0.703 3.938 1.00 31.41 H new ATOM 0 HG11 VAL A 12 2.312 1.434 2.220 1.00 64.41 H new ATOM 0 HG12 VAL A 12 1.739 2.792 3.216 1.00 64.41 H new ATOM 0 HG13 VAL A 12 3.357 2.104 3.495 1.00 64.41 H new ATOM 0 HG21 VAL A 12 2.482 -0.837 3.169 1.00 44.03 H new ATOM 0 HG22 VAL A 12 3.528 -0.276 4.495 1.00 44.03 H new ATOM 0 HG23 VAL A 12 2.021 -1.150 4.859 1.00 44.03 H new ATOM 202 N LEU A 13 -0.299 2.829 5.676 1.00 12.24 N ATOM 203 CA LEU A 13 -1.095 4.060 5.772 1.00 51.22 C ATOM 204 C LEU A 13 -0.830 4.798 7.096 1.00 54.43 C ATOM 205 O LEU A 13 -0.850 6.029 7.148 1.00 41.13 O ATOM 206 CB LEU A 13 -2.591 3.736 5.652 1.00 14.34 C ATOM 207 CG LEU A 13 -3.022 3.080 4.332 1.00 0.43 C ATOM 208 CD1 LEU A 13 -4.510 2.746 4.365 1.00 71.42 C ATOM 209 CD2 LEU A 13 -2.702 3.986 3.147 1.00 33.50 C ATOM 0 H LEU A 13 -0.854 1.975 5.624 1.00 12.24 H new ATOM 0 HA LEU A 13 -0.797 4.712 4.951 1.00 51.22 H new ATOM 0 HB2 LEU A 13 -2.869 3.075 6.473 1.00 14.34 H new ATOM 0 HB3 LEU A 13 -3.156 4.659 5.780 1.00 14.34 H new ATOM 0 HG LEU A 13 -2.461 2.153 4.211 1.00 0.43 H new ATOM 0 HD11 LEU A 13 -4.800 2.282 3.422 1.00 71.42 H new ATOM 0 HD12 LEU A 13 -4.710 2.057 5.185 1.00 71.42 H new ATOM 0 HD13 LEU A 13 -5.085 3.660 4.511 1.00 71.42 H new ATOM 0 HD21 LEU A 13 -3.016 3.501 2.223 1.00 33.50 H new ATOM 0 HD22 LEU A 13 -3.232 4.932 3.259 1.00 33.50 H new ATOM 0 HD23 LEU A 13 -1.629 4.174 3.112 1.00 33.50 H new ATOM 221 N GLN A 14 -0.588 4.035 8.161 1.00 33.04 N ATOM 222 CA GLN A 14 -0.283 4.613 9.477 1.00 32.02 C ATOM 223 C GLN A 14 1.077 5.332 9.480 1.00 52.32 C ATOM 224 O GLN A 14 1.279 6.290 10.230 1.00 1.11 O ATOM 225 CB GLN A 14 -0.307 3.519 10.555 1.00 63.51 C ATOM 226 CG GLN A 14 -1.692 2.926 10.795 1.00 30.43 C ATOM 227 CD GLN A 14 -1.682 1.759 11.770 1.00 2.55 C ATOM 228 OE1 GLN A 14 -0.840 1.680 12.662 1.00 2.24 O ATOM 229 NE2 GLN A 14 -2.619 0.845 11.614 1.00 15.35 N ATOM 0 H GLN A 14 -0.596 3.015 8.142 1.00 33.04 H new ATOM 0 HA GLN A 14 -1.051 5.354 9.700 1.00 32.02 H new ATOM 0 HB2 GLN A 14 0.375 2.720 10.265 1.00 63.51 H new ATOM 0 HB3 GLN A 14 0.068 3.934 11.490 1.00 63.51 H new ATOM 0 HG2 GLN A 14 -2.353 3.705 11.177 1.00 30.43 H new ATOM 0 HG3 GLN A 14 -2.108 2.593 9.844 1.00 30.43 H new ATOM 0 HE21 GLN A 14 -3.304 0.939 10.864 1.00 15.35 H new ATOM 0 HE22 GLN A 14 -2.659 0.044 12.244 1.00 15.35 H new ATOM 238 N MET A 15 2.009 4.861 8.653 1.00 14.24 N ATOM 239 CA MET A 15 3.305 5.536 8.495 1.00 53.45 C ATOM 240 C MET A 15 3.132 6.812 7.665 1.00 1.25 C ATOM 241 O MET A 15 3.690 7.866 7.985 1.00 2.11 O ATOM 242 CB MET A 15 4.332 4.602 7.838 1.00 2.45 C ATOM 243 CG MET A 15 4.338 3.209 8.445 1.00 63.20 C ATOM 244 SD MET A 15 5.785 2.221 7.994 1.00 65.00 S ATOM 245 CE MET A 15 5.475 1.903 6.260 1.00 20.41 C ATOM 0 H MET A 15 1.897 4.022 8.084 1.00 14.24 H new ATOM 0 HA MET A 15 3.679 5.805 9.483 1.00 53.45 H new ATOM 0 HB2 MET A 15 4.118 4.527 6.772 1.00 2.45 H new ATOM 0 HB3 MET A 15 5.326 5.039 7.934 1.00 2.45 H new ATOM 0 HG2 MET A 15 4.293 3.296 9.531 1.00 63.20 H new ATOM 0 HG3 MET A 15 3.437 2.682 8.130 1.00 63.20 H new ATOM 0 HE1 MET A 15 5.251 0.846 6.118 1.00 20.41 H new ATOM 0 HE2 MET A 15 4.627 2.501 5.926 1.00 20.41 H new ATOM 0 HE3 MET A 15 6.358 2.168 5.678 1.00 20.41 H new ATOM 255 N ASP A 16 2.349 6.700 6.593 1.00 51.32 N ATOM 256 CA ASP A 16 1.961 7.867 5.790 1.00 73.52 C ATOM 257 C ASP A 16 0.696 7.589 4.951 1.00 13.25 C ATOM 258 O ASP A 16 0.649 6.645 4.156 1.00 0.45 O ATOM 259 CB ASP A 16 3.116 8.310 4.878 1.00 15.11 C ATOM 260 CG ASP A 16 2.855 9.650 4.199 1.00 60.30 C ATOM 261 OD1 ASP A 16 1.821 10.293 4.485 1.00 31.22 O ATOM 262 OD2 ASP A 16 3.692 10.079 3.385 1.00 60.01 O ATOM 0 H ASP A 16 1.969 5.815 6.258 1.00 51.32 H new ATOM 0 HA ASP A 16 1.730 8.675 6.485 1.00 73.52 H new ATOM 0 HB2 ASP A 16 4.031 8.379 5.466 1.00 15.11 H new ATOM 0 HB3 ASP A 16 3.283 7.549 4.116 1.00 15.11 H new ATOM 267 N ARG A 17 -0.319 8.441 5.122 1.00 25.42 N ATOM 268 CA ARG A 17 -1.580 8.323 4.376 1.00 24.05 C ATOM 269 C ARG A 17 -1.395 8.658 2.887 1.00 50.31 C ATOM 270 O ARG A 17 -2.259 8.357 2.060 1.00 63.51 O ATOM 271 CB ARG A 17 -2.641 9.246 4.994 1.00 72.54 C ATOM 272 CG ARG A 17 -3.023 8.872 6.422 1.00 24.54 C ATOM 273 CD ARG A 17 -3.680 7.497 6.495 1.00 42.33 C ATOM 274 NE ARG A 17 -4.000 7.113 7.869 1.00 45.33 N ATOM 275 CZ ARG A 17 -5.047 6.416 8.215 1.00 53.03 C ATOM 276 NH1 ARG A 17 -5.925 6.067 7.330 1.00 33.41 N ATOM 277 NH2 ARG A 17 -5.225 6.088 9.453 1.00 42.22 N ATOM 0 H ARG A 17 -0.293 9.225 5.774 1.00 25.42 H new ATOM 0 HA ARG A 17 -1.911 7.287 4.444 1.00 24.05 H new ATOM 0 HB2 ARG A 17 -2.269 10.270 4.983 1.00 72.54 H new ATOM 0 HB3 ARG A 17 -3.535 9.225 4.371 1.00 72.54 H new ATOM 0 HG2 ARG A 17 -2.132 8.882 7.050 1.00 24.54 H new ATOM 0 HG3 ARG A 17 -3.705 9.622 6.823 1.00 24.54 H new ATOM 0 HD2 ARG A 17 -4.592 7.499 5.898 1.00 42.33 H new ATOM 0 HD3 ARG A 17 -3.014 6.754 6.057 1.00 42.33 H new ATOM 0 HE ARG A 17 -3.361 7.410 8.607 1.00 45.33 H new ATOM 0 HH11 ARG A 17 -5.801 6.337 6.354 1.00 33.41 H new ATOM 0 HH12 ARG A 17 -6.741 5.522 7.608 1.00 33.41 H new ATOM 0 HH21 ARG A 17 -4.547 6.374 10.159 1.00 42.22 H new ATOM 0 HH22 ARG A 17 -6.044 5.543 9.724 1.00 42.22 H new ATOM 291 N GLY A 18 -0.267 9.277 2.552 1.00 73.32 N ATOM 292 CA GLY A 18 0.036 9.589 1.158 1.00 2.52 C ATOM 293 C GLY A 18 0.240 8.344 0.293 1.00 70.22 C ATOM 294 O GLY A 18 0.327 8.435 -0.930 1.00 70.25 O ATOM 0 H GLY A 18 0.447 9.570 3.219 1.00 73.32 H new ATOM 0 HA2 GLY A 18 -0.776 10.184 0.741 1.00 2.52 H new ATOM 0 HA3 GLY A 18 0.935 10.203 1.117 1.00 2.52 H new ATOM 298 N THR A 19 0.319 7.177 0.930 1.00 33.41 N ATOM 299 CA THR A 19 0.457 5.901 0.212 1.00 14.23 C ATOM 300 C THR A 19 -0.896 5.377 -0.280 1.00 62.12 C ATOM 301 O THR A 19 -0.955 4.472 -1.116 1.00 41.01 O ATOM 302 CB THR A 19 1.106 4.816 1.100 1.00 52.24 C ATOM 303 OG1 THR A 19 0.296 4.581 2.260 1.00 11.23 O ATOM 304 CG2 THR A 19 2.507 5.228 1.534 1.00 14.53 C ATOM 0 H THR A 19 0.290 7.084 1.945 1.00 33.41 H new ATOM 0 HA THR A 19 1.100 6.105 -0.644 1.00 14.23 H new ATOM 0 HB THR A 19 1.180 3.901 0.513 1.00 52.24 H new ATOM 0 HG1 THR A 19 0.444 5.297 2.913 1.00 11.23 H new ATOM 0 HG21 THR A 19 2.939 4.446 2.158 1.00 14.53 H new ATOM 0 HG22 THR A 19 3.132 5.377 0.653 1.00 14.53 H new ATOM 0 HG23 THR A 19 2.454 6.157 2.102 1.00 14.53 H new ATOM 312 N ALA A 20 -1.983 5.956 0.235 1.00 44.24 N ATOM 313 CA ALA A 20 -3.345 5.537 -0.133 1.00 64.33 C ATOM 314 C ALA A 20 -3.579 5.553 -1.660 1.00 75.31 C ATOM 315 O ALA A 20 -4.036 4.555 -2.223 1.00 71.33 O ATOM 316 CB ALA A 20 -4.387 6.392 0.589 1.00 71.03 C ATOM 0 H ALA A 20 -1.950 6.719 0.911 1.00 44.24 H new ATOM 0 HA ALA A 20 -3.457 4.502 0.190 1.00 64.33 H new ATOM 0 HB1 ALA A 20 -5.387 6.066 0.303 1.00 71.03 H new ATOM 0 HB2 ALA A 20 -4.264 6.283 1.667 1.00 71.03 H new ATOM 0 HB3 ALA A 20 -4.254 7.438 0.313 1.00 71.03 H new ATOM 322 N PRO A 21 -3.263 6.670 -2.368 1.00 4.22 N ATOM 323 CA PRO A 21 -3.423 6.743 -3.835 1.00 62.41 C ATOM 324 C PRO A 21 -2.605 5.673 -4.574 1.00 74.12 C ATOM 325 O PRO A 21 -2.965 5.259 -5.672 1.00 14.12 O ATOM 326 CB PRO A 21 -2.920 8.154 -4.189 1.00 61.42 C ATOM 327 CG PRO A 21 -2.087 8.568 -3.021 1.00 11.01 C ATOM 328 CD PRO A 21 -2.732 7.936 -1.823 1.00 50.35 C ATOM 0 HA PRO A 21 -4.455 6.561 -4.136 1.00 62.41 H new ATOM 0 HB2 PRO A 21 -2.335 8.146 -5.109 1.00 61.42 H new ATOM 0 HB3 PRO A 21 -3.751 8.842 -4.346 1.00 61.42 H new ATOM 0 HG2 PRO A 21 -1.057 8.231 -3.135 1.00 11.01 H new ATOM 0 HG3 PRO A 21 -2.059 9.653 -2.924 1.00 11.01 H new ATOM 0 HD2 PRO A 21 -2.014 7.762 -1.022 1.00 50.35 H new ATOM 0 HD3 PRO A 21 -3.523 8.563 -1.412 1.00 50.35 H new ATOM 336 N ILE A 22 -1.512 5.221 -3.959 1.00 60.23 N ATOM 337 CA ILE A 22 -0.671 4.169 -4.544 1.00 55.44 C ATOM 338 C ILE A 22 -1.385 2.808 -4.493 1.00 31.34 C ATOM 339 O ILE A 22 -1.385 2.053 -5.471 1.00 54.41 O ATOM 340 CB ILE A 22 0.695 4.074 -3.820 1.00 2.31 C ATOM 341 CG1 ILE A 22 1.393 5.447 -3.828 1.00 14.53 C ATOM 342 CG2 ILE A 22 1.579 3.009 -4.473 1.00 74.33 C ATOM 343 CD1 ILE A 22 2.702 5.483 -3.064 1.00 61.15 C ATOM 0 H ILE A 22 -1.186 5.565 -3.056 1.00 60.23 H new ATOM 0 HA ILE A 22 -0.491 4.435 -5.586 1.00 55.44 H new ATOM 0 HB ILE A 22 0.524 3.778 -2.785 1.00 2.31 H new ATOM 0 HG12 ILE A 22 1.580 5.741 -4.861 1.00 14.53 H new ATOM 0 HG13 ILE A 22 0.717 6.188 -3.403 1.00 14.53 H new ATOM 0 HG21 ILE A 22 2.534 2.958 -3.950 1.00 74.33 H new ATOM 0 HG22 ILE A 22 1.083 2.040 -4.418 1.00 74.33 H new ATOM 0 HG23 ILE A 22 1.751 3.269 -5.517 1.00 74.33 H new ATOM 0 HD11 ILE A 22 3.128 6.485 -3.119 1.00 61.15 H new ATOM 0 HD12 ILE A 22 2.522 5.222 -2.021 1.00 61.15 H new ATOM 0 HD13 ILE A 22 3.399 4.768 -3.502 1.00 61.15 H new ATOM 355 N PHE A 23 -2.003 2.503 -3.351 1.00 63.35 N ATOM 356 CA PHE A 23 -2.838 1.302 -3.228 1.00 11.21 C ATOM 357 C PHE A 23 -4.055 1.391 -4.168 1.00 73.53 C ATOM 358 O PHE A 23 -4.378 0.436 -4.882 1.00 32.32 O ATOM 359 CB PHE A 23 -3.303 1.108 -1.775 1.00 43.42 C ATOM 360 CG PHE A 23 -2.194 0.752 -0.815 1.00 62.53 C ATOM 361 CD1 PHE A 23 -1.581 -0.492 -0.880 1.00 13.01 C ATOM 362 CD2 PHE A 23 -1.769 1.651 0.152 1.00 45.22 C ATOM 363 CE1 PHE A 23 -0.572 -0.830 -0.003 1.00 23.44 C ATOM 364 CE2 PHE A 23 -0.757 1.316 1.033 1.00 41.14 C ATOM 365 CZ PHE A 23 -0.158 0.075 0.955 1.00 11.32 C ATOM 0 H PHE A 23 -1.943 3.065 -2.502 1.00 63.35 H new ATOM 0 HA PHE A 23 -2.236 0.440 -3.516 1.00 11.21 H new ATOM 0 HB2 PHE A 23 -3.784 2.024 -1.434 1.00 43.42 H new ATOM 0 HB3 PHE A 23 -4.058 0.322 -1.748 1.00 43.42 H new ATOM 0 HD1 PHE A 23 -1.899 -1.204 -1.627 1.00 13.01 H new ATOM 0 HD2 PHE A 23 -2.234 2.624 0.218 1.00 45.22 H new ATOM 0 HE1 PHE A 23 -0.106 -1.802 -0.065 1.00 23.44 H new ATOM 0 HE2 PHE A 23 -0.436 2.025 1.782 1.00 41.14 H new ATOM 0 HZ PHE A 23 0.633 -0.188 1.642 1.00 11.32 H new ATOM 375 N ILE A 24 -4.717 2.550 -4.167 1.00 34.10 N ATOM 376 CA ILE A 24 -5.849 2.805 -5.069 1.00 54.33 C ATOM 377 C ILE A 24 -5.426 2.681 -6.545 1.00 13.33 C ATOM 378 O ILE A 24 -6.165 2.144 -7.370 1.00 30.52 O ATOM 379 CB ILE A 24 -6.461 4.212 -4.823 1.00 5.33 C ATOM 380 CG1 ILE A 24 -6.964 4.332 -3.373 1.00 53.02 C ATOM 381 CG2 ILE A 24 -7.594 4.494 -5.813 1.00 64.01 C ATOM 382 CD1 ILE A 24 -7.507 5.705 -3.025 1.00 31.23 C ATOM 0 H ILE A 24 -4.490 3.331 -3.551 1.00 34.10 H new ATOM 0 HA ILE A 24 -6.604 2.049 -4.853 1.00 54.33 H new ATOM 0 HB ILE A 24 -5.681 4.957 -4.982 1.00 5.33 H new ATOM 0 HG12 ILE A 24 -7.745 3.590 -3.207 1.00 53.02 H new ATOM 0 HG13 ILE A 24 -6.146 4.092 -2.694 1.00 53.02 H new ATOM 0 HG21 ILE A 24 -8.007 5.484 -5.621 1.00 64.01 H new ATOM 0 HG22 ILE A 24 -7.206 4.453 -6.831 1.00 64.01 H new ATOM 0 HG23 ILE A 24 -8.377 3.745 -5.693 1.00 64.01 H new ATOM 0 HD11 ILE A 24 -7.842 5.712 -1.988 1.00 31.23 H new ATOM 0 HD12 ILE A 24 -6.723 6.451 -3.158 1.00 31.23 H new ATOM 0 HD13 ILE A 24 -8.347 5.941 -3.679 1.00 31.23 H new ATOM 394 N ASN A 25 -4.224 3.165 -6.863 1.00 33.04 N ATOM 395 CA ASN A 25 -3.678 3.083 -8.227 1.00 72.50 C ATOM 396 C ASN A 25 -3.656 1.634 -8.740 1.00 1.32 C ATOM 397 O ASN A 25 -3.981 1.364 -9.898 1.00 50.43 O ATOM 398 CB ASN A 25 -2.261 3.675 -8.264 1.00 71.22 C ATOM 399 CG ASN A 25 -1.661 3.682 -9.658 1.00 64.33 C ATOM 400 OD1 ASN A 25 -2.370 3.793 -10.651 1.00 4.55 O ATOM 401 ND2 ASN A 25 -0.354 3.550 -9.747 1.00 44.11 N ATOM 0 H ASN A 25 -3.604 3.621 -6.193 1.00 33.04 H new ATOM 0 HA ASN A 25 -4.330 3.661 -8.883 1.00 72.50 H new ATOM 0 HB2 ASN A 25 -2.289 4.695 -7.880 1.00 71.22 H new ATOM 0 HB3 ASN A 25 -1.615 3.102 -7.599 1.00 71.22 H new ATOM 0 HD21 ASN A 25 0.096 3.538 -10.662 1.00 44.11 H new ATOM 0 HD22 ASN A 25 0.208 3.460 -8.901 1.00 44.11 H new ATOM 408 N ASN A 26 -3.288 0.707 -7.861 1.00 63.23 N ATOM 409 CA ASN A 26 -3.241 -0.718 -8.211 1.00 33.00 C ATOM 410 C ASN A 26 -4.627 -1.386 -8.105 1.00 75.20 C ATOM 411 O ASN A 26 -4.771 -2.583 -8.363 1.00 25.32 O ATOM 412 CB ASN A 26 -2.212 -1.435 -7.328 1.00 54.32 C ATOM 413 CG ASN A 26 -0.785 -1.149 -7.772 1.00 32.01 C ATOM 414 OD1 ASN A 26 -0.221 -1.888 -8.572 1.00 5.24 O ATOM 415 ND2 ASN A 26 -0.195 -0.075 -7.274 1.00 35.22 N ATOM 0 H ASN A 26 -3.017 0.912 -6.899 1.00 63.23 H new ATOM 0 HA ASN A 26 -2.934 -0.801 -9.254 1.00 33.00 H new ATOM 0 HB2 ASN A 26 -2.340 -1.120 -6.292 1.00 54.32 H new ATOM 0 HB3 ASN A 26 -2.393 -2.509 -7.359 1.00 54.32 H new ATOM 0 HD21 ASN A 26 0.757 0.160 -7.554 1.00 35.22 H new ATOM 0 HD22 ASN A 26 -0.693 0.519 -6.610 1.00 35.22 H new ATOM 422 N GLY A 27 -5.642 -0.607 -7.733 1.00 71.53 N ATOM 423 CA GLY A 27 -7.018 -1.099 -7.740 1.00 65.35 C ATOM 424 C GLY A 27 -7.561 -1.505 -6.371 1.00 44.21 C ATOM 425 O GLY A 27 -8.642 -2.087 -6.289 1.00 53.23 O ATOM 0 H GLY A 27 -5.539 0.360 -7.425 1.00 71.53 H new ATOM 0 HA2 GLY A 27 -7.663 -0.325 -8.156 1.00 65.35 H new ATOM 0 HA3 GLY A 27 -7.078 -1.958 -8.408 1.00 65.35 H new ATOM 429 N MET A 28 -6.836 -1.203 -5.293 1.00 41.20 N ATOM 430 CA MET A 28 -7.304 -1.549 -3.942 1.00 3.53 C ATOM 431 C MET A 28 -8.601 -0.811 -3.581 1.00 14.34 C ATOM 432 O MET A 28 -8.792 0.354 -3.930 1.00 51.00 O ATOM 433 CB MET A 28 -6.234 -1.242 -2.890 1.00 52.21 C ATOM 434 CG MET A 28 -5.024 -2.159 -2.962 1.00 70.24 C ATOM 435 SD MET A 28 -5.438 -3.867 -2.557 1.00 63.24 S ATOM 436 CE MET A 28 -3.811 -4.616 -2.547 1.00 3.50 C ATOM 0 H MET A 28 -5.935 -0.726 -5.323 1.00 41.20 H new ATOM 0 HA MET A 28 -7.505 -2.620 -3.946 1.00 3.53 H new ATOM 0 HB2 MET A 28 -5.904 -0.210 -3.011 1.00 52.21 H new ATOM 0 HB3 MET A 28 -6.679 -1.320 -1.898 1.00 52.21 H new ATOM 0 HG2 MET A 28 -4.599 -2.118 -3.965 1.00 70.24 H new ATOM 0 HG3 MET A 28 -4.257 -1.800 -2.275 1.00 70.24 H new ATOM 0 HE1 MET A 28 -3.902 -5.680 -2.329 1.00 3.50 H new ATOM 0 HE2 MET A 28 -3.344 -4.484 -3.523 1.00 3.50 H new ATOM 0 HE3 MET A 28 -3.196 -4.140 -1.783 1.00 3.50 H new ATOM 572 N GLU A 39 -5.040 -6.775 6.473 1.00 75.23 N ATOM 573 CA GLU A 39 -4.287 -7.910 5.928 1.00 5.43 C ATOM 574 C GLU A 39 -3.005 -7.466 5.198 1.00 74.43 C ATOM 575 O GLU A 39 -2.793 -6.276 4.941 1.00 43.41 O ATOM 576 CB GLU A 39 -5.190 -8.708 4.982 1.00 60.11 C ATOM 577 CG GLU A 39 -6.529 -9.091 5.607 1.00 62.44 C ATOM 578 CD GLU A 39 -6.398 -10.059 6.771 1.00 2.22 C ATOM 579 OE1 GLU A 39 -6.302 -11.280 6.527 1.00 31.13 O ATOM 580 OE2 GLU A 39 -6.399 -9.614 7.935 1.00 65.40 O ATOM 0 HA GLU A 39 -3.973 -8.537 6.762 1.00 5.43 H new ATOM 0 HB2 GLU A 39 -5.372 -8.120 4.082 1.00 60.11 H new ATOM 0 HB3 GLU A 39 -4.669 -9.614 4.671 1.00 60.11 H new ATOM 0 HG2 GLU A 39 -7.033 -8.187 5.951 1.00 62.44 H new ATOM 0 HG3 GLU A 39 -7.164 -9.538 4.842 1.00 62.44 H new ATOM 587 N SER A 40 -2.148 -8.437 4.876 1.00 3.10 N ATOM 588 CA SER A 40 -0.876 -8.163 4.186 1.00 13.14 C ATOM 589 C SER A 40 -1.096 -7.734 2.729 1.00 2.21 C ATOM 590 O SER A 40 -2.071 -8.140 2.094 1.00 33.41 O ATOM 591 CB SER A 40 0.036 -9.399 4.219 1.00 72.31 C ATOM 592 OG SER A 40 0.379 -9.755 5.550 1.00 33.04 O ATOM 0 H SER A 40 -2.308 -9.423 5.080 1.00 3.10 H new ATOM 0 HA SER A 40 -0.398 -7.340 4.718 1.00 13.14 H new ATOM 0 HB2 SER A 40 -0.466 -10.237 3.735 1.00 72.31 H new ATOM 0 HB3 SER A 40 0.943 -9.199 3.649 1.00 72.31 H new ATOM 0 HG SER A 40 1.293 -9.460 5.742 1.00 33.04 H new ATOM 598 N ILE A 41 -0.169 -6.931 2.204 1.00 64.41 N ATOM 599 CA ILE A 41 -0.252 -6.420 0.832 1.00 3.31 C ATOM 600 C ILE A 41 -0.456 -7.543 -0.200 1.00 22.31 C ATOM 601 O ILE A 41 -1.440 -7.537 -0.941 1.00 41.22 O ATOM 602 CB ILE A 41 1.026 -5.617 0.491 1.00 31.22 C ATOM 603 CG1 ILE A 41 1.165 -4.428 1.460 1.00 74.22 C ATOM 604 CG2 ILE A 41 1.009 -5.139 -0.963 1.00 44.34 C ATOM 605 CD1 ILE A 41 2.594 -3.998 1.686 1.00 4.24 C ATOM 0 H ILE A 41 0.657 -6.617 2.714 1.00 64.41 H new ATOM 0 HA ILE A 41 -1.125 -5.769 0.780 1.00 3.31 H new ATOM 0 HB ILE A 41 1.890 -6.271 0.607 1.00 31.22 H new ATOM 0 HG12 ILE A 41 0.597 -3.583 1.070 1.00 74.22 H new ATOM 0 HG13 ILE A 41 0.719 -4.696 2.418 1.00 74.22 H new ATOM 0 HG21 ILE A 41 1.920 -4.578 -1.172 1.00 44.34 H new ATOM 0 HG22 ILE A 41 0.952 -6.000 -1.629 1.00 44.34 H new ATOM 0 HG23 ILE A 41 0.143 -4.498 -1.125 1.00 44.34 H new ATOM 0 HD11 ILE A 41 2.616 -3.157 2.379 1.00 4.24 H new ATOM 0 HD12 ILE A 41 3.162 -4.828 2.106 1.00 4.24 H new ATOM 0 HD13 ILE A 41 3.038 -3.698 0.737 1.00 4.24 H new ATOM 617 N GLU A 42 0.462 -8.511 -0.236 1.00 62.42 N ATOM 618 CA GLU A 42 0.372 -9.622 -1.194 1.00 74.24 C ATOM 619 C GLU A 42 -0.938 -10.409 -1.033 1.00 50.22 C ATOM 620 O GLU A 42 -1.522 -10.871 -2.012 1.00 63.12 O ATOM 621 CB GLU A 42 1.568 -10.574 -1.033 1.00 62.23 C ATOM 622 CG GLU A 42 1.667 -11.240 0.340 1.00 5.22 C ATOM 623 CD GLU A 42 2.800 -12.255 0.417 1.00 2.21 C ATOM 624 OE1 GLU A 42 2.597 -13.412 -0.006 1.00 21.33 O ATOM 625 OE2 GLU A 42 3.903 -11.900 0.879 1.00 44.22 O ATOM 0 H GLU A 42 1.273 -8.551 0.382 1.00 62.42 H new ATOM 0 HA GLU A 42 0.387 -9.186 -2.193 1.00 74.24 H new ATOM 0 HB2 GLU A 42 1.504 -11.350 -1.796 1.00 62.23 H new ATOM 0 HB3 GLU A 42 2.487 -10.018 -1.220 1.00 62.23 H new ATOM 0 HG2 GLU A 42 1.817 -10.475 1.101 1.00 5.22 H new ATOM 0 HG3 GLU A 42 0.724 -11.736 0.568 1.00 5.22 H new ATOM 632 N ASP A 43 -1.396 -10.538 0.207 1.00 73.22 N ATOM 633 CA ASP A 43 -2.609 -11.296 0.511 1.00 60.52 C ATOM 634 C ASP A 43 -3.861 -10.582 -0.032 1.00 10.12 C ATOM 635 O ASP A 43 -4.654 -11.167 -0.776 1.00 62.12 O ATOM 636 CB ASP A 43 -2.709 -11.501 2.026 1.00 53.21 C ATOM 637 CG ASP A 43 -3.772 -12.510 2.413 1.00 4.14 C ATOM 638 OD1 ASP A 43 -3.499 -13.725 2.322 1.00 55.31 O ATOM 639 OD2 ASP A 43 -4.866 -12.097 2.840 1.00 61.52 O ATOM 0 H ASP A 43 -0.944 -10.126 1.024 1.00 73.22 H new ATOM 0 HA ASP A 43 -2.553 -12.268 0.020 1.00 60.52 H new ATOM 0 HB2 ASP A 43 -1.743 -11.833 2.408 1.00 53.21 H new ATOM 0 HB3 ASP A 43 -2.930 -10.546 2.504 1.00 53.21 H new ATOM 644 N ALA A 44 -4.022 -9.310 0.337 1.00 35.24 N ATOM 645 CA ALA A 44 -5.127 -8.485 -0.161 1.00 64.23 C ATOM 646 C ALA A 44 -5.084 -8.362 -1.694 1.00 61.42 C ATOM 647 O ALA A 44 -6.129 -8.348 -2.363 1.00 15.24 O ATOM 648 CB ALA A 44 -5.086 -7.107 0.490 1.00 72.22 C ATOM 0 H ALA A 44 -3.398 -8.826 0.982 1.00 35.24 H new ATOM 0 HA ALA A 44 -6.064 -8.973 0.105 1.00 64.23 H new ATOM 0 HB1 ALA A 44 -5.911 -6.502 0.113 1.00 72.22 H new ATOM 0 HB2 ALA A 44 -5.177 -7.212 1.571 1.00 72.22 H new ATOM 0 HB3 ALA A 44 -4.140 -6.620 0.252 1.00 72.22 H new ATOM 654 N CYS A 45 -3.868 -8.266 -2.243 1.00 32.43 N ATOM 655 CA CYS A 45 -3.665 -8.277 -3.697 1.00 71.14 C ATOM 656 C CYS A 45 -4.183 -9.584 -4.310 1.00 33.31 C ATOM 657 O CYS A 45 -4.986 -9.565 -5.239 1.00 74.11 O ATOM 658 CB CYS A 45 -2.178 -8.098 -4.049 1.00 63.32 C ATOM 659 SG CYS A 45 -1.497 -6.475 -3.628 1.00 40.31 S ATOM 0 H CYS A 45 -3.008 -8.180 -1.702 1.00 32.43 H new ATOM 0 HA CYS A 45 -4.228 -7.441 -4.112 1.00 71.14 H new ATOM 0 HB2 CYS A 45 -1.601 -8.865 -3.533 1.00 63.32 H new ATOM 0 HB3 CYS A 45 -2.048 -8.266 -5.118 1.00 63.32 H new ATOM 0 HG CYS A 45 -1.223 -6.436 -2.358 1.00 40.31 H new ATOM 665 N ALA A 46 -3.736 -10.714 -3.762 1.00 32.14 N ATOM 666 CA ALA A 46 -4.134 -12.039 -4.256 1.00 32.22 C ATOM 667 C ALA A 46 -5.661 -12.178 -4.355 1.00 15.31 C ATOM 668 O ALA A 46 -6.188 -12.612 -5.381 1.00 31.32 O ATOM 669 CB ALA A 46 -3.563 -13.122 -3.349 1.00 11.23 C ATOM 0 H ALA A 46 -3.094 -10.741 -2.970 1.00 32.14 H new ATOM 0 HA ALA A 46 -3.730 -12.156 -5.262 1.00 32.22 H new ATOM 0 HB1 ALA A 46 -3.862 -14.102 -3.720 1.00 11.23 H new ATOM 0 HB2 ALA A 46 -2.475 -13.053 -3.340 1.00 11.23 H new ATOM 0 HB3 ALA A 46 -3.943 -12.986 -2.337 1.00 11.23 H new ATOM 675 N VAL A 47 -6.367 -11.786 -3.291 1.00 2.32 N ATOM 676 CA VAL A 47 -7.839 -11.837 -3.260 1.00 2.32 C ATOM 677 C VAL A 47 -8.465 -11.137 -4.482 1.00 42.54 C ATOM 678 O VAL A 47 -9.463 -11.601 -5.037 1.00 51.32 O ATOM 679 CB VAL A 47 -8.395 -11.183 -1.966 1.00 52.42 C ATOM 680 CG1 VAL A 47 -9.925 -11.239 -1.926 1.00 44.31 C ATOM 681 CG2 VAL A 47 -7.800 -11.849 -0.727 1.00 51.11 C ATOM 0 H VAL A 47 -5.945 -11.428 -2.434 1.00 2.32 H new ATOM 0 HA VAL A 47 -8.111 -12.892 -3.282 1.00 2.32 H new ATOM 0 HB VAL A 47 -8.100 -10.134 -1.971 1.00 52.42 H new ATOM 0 HG11 VAL A 47 -10.282 -10.773 -1.008 1.00 44.31 H new ATOM 0 HG12 VAL A 47 -10.331 -10.706 -2.785 1.00 44.31 H new ATOM 0 HG13 VAL A 47 -10.252 -12.278 -1.956 1.00 44.31 H new ATOM 0 HG21 VAL A 47 -8.202 -11.376 0.169 1.00 51.11 H new ATOM 0 HG22 VAL A 47 -8.057 -12.908 -0.725 1.00 51.11 H new ATOM 0 HG23 VAL A 47 -6.716 -11.738 -0.740 1.00 51.11 H new ATOM 691 N HIS A 48 -7.866 -10.025 -4.900 1.00 73.35 N ATOM 692 CA HIS A 48 -8.378 -9.240 -6.033 1.00 61.23 C ATOM 693 C HIS A 48 -7.557 -9.464 -7.318 1.00 22.35 C ATOM 694 O HIS A 48 -7.847 -8.874 -8.356 1.00 43.10 O ATOM 695 CB HIS A 48 -8.378 -7.752 -5.673 1.00 41.45 C ATOM 696 CG HIS A 48 -9.303 -7.400 -4.547 1.00 14.03 C ATOM 697 ND1 HIS A 48 -8.887 -7.248 -3.240 1.00 4.15 N ATOM 698 CD2 HIS A 48 -10.632 -7.137 -4.548 1.00 62.01 C ATOM 699 CE1 HIS A 48 -9.920 -6.911 -2.489 1.00 25.51 C ATOM 700 NE2 HIS A 48 -10.990 -6.835 -3.258 1.00 30.21 N ATOM 0 H HIS A 48 -7.023 -9.642 -4.473 1.00 73.35 H new ATOM 0 HA HIS A 48 -9.395 -9.578 -6.232 1.00 61.23 H new ATOM 0 HB2 HIS A 48 -7.365 -7.453 -5.405 1.00 41.45 H new ATOM 0 HB3 HIS A 48 -8.658 -7.175 -6.554 1.00 41.45 H new ATOM 0 HD1 HIS A 48 -7.932 -7.376 -2.906 1.00 4.15 H new ATOM 0 HD2 HIS A 48 -11.288 -7.161 -5.405 1.00 62.01 H new ATOM 0 HE1 HIS A 48 -9.894 -6.728 -1.425 1.00 25.51 H new ATOM 709 N GLY A 49 -6.535 -10.315 -7.244 1.00 44.41 N ATOM 710 CA GLY A 49 -5.680 -10.575 -8.404 1.00 3.41 C ATOM 711 C GLY A 49 -4.786 -9.391 -8.781 1.00 1.54 C ATOM 712 O GLY A 49 -4.389 -9.243 -9.941 1.00 20.01 O ATOM 0 H GLY A 49 -6.279 -10.832 -6.403 1.00 44.41 H new ATOM 0 HA2 GLY A 49 -5.053 -11.442 -8.196 1.00 3.41 H new ATOM 0 HA3 GLY A 49 -6.307 -10.833 -9.257 1.00 3.41 H new ATOM 716 N ILE A 50 -4.467 -8.554 -7.797 1.00 41.52 N ATOM 717 CA ILE A 50 -3.614 -7.374 -8.006 1.00 31.33 C ATOM 718 C ILE A 50 -2.121 -7.754 -7.998 1.00 34.10 C ATOM 719 O ILE A 50 -1.722 -8.739 -7.374 1.00 33.43 O ATOM 720 CB ILE A 50 -3.887 -6.305 -6.911 1.00 10.34 C ATOM 721 CG1 ILE A 50 -5.379 -5.937 -6.891 1.00 10.54 C ATOM 722 CG2 ILE A 50 -3.029 -5.058 -7.124 1.00 60.41 C ATOM 723 CD1 ILE A 50 -5.749 -4.908 -5.842 1.00 53.43 C ATOM 0 H ILE A 50 -4.787 -8.668 -6.835 1.00 41.52 H new ATOM 0 HA ILE A 50 -3.859 -6.959 -8.984 1.00 31.33 H new ATOM 0 HB ILE A 50 -3.615 -6.732 -5.946 1.00 10.34 H new ATOM 0 HG12 ILE A 50 -5.662 -5.557 -7.873 1.00 10.54 H new ATOM 0 HG13 ILE A 50 -5.963 -6.841 -6.719 1.00 10.54 H new ATOM 0 HG21 ILE A 50 -3.244 -4.330 -6.342 1.00 60.41 H new ATOM 0 HG22 ILE A 50 -1.974 -5.331 -7.086 1.00 60.41 H new ATOM 0 HG23 ILE A 50 -3.256 -4.622 -8.097 1.00 60.41 H new ATOM 0 HD11 ILE A 50 -6.818 -4.704 -5.894 1.00 53.43 H new ATOM 0 HD12 ILE A 50 -5.501 -5.292 -4.852 1.00 53.43 H new ATOM 0 HD13 ILE A 50 -5.195 -3.987 -6.024 1.00 53.43 H new ATOM 735 N ASP A 51 -1.301 -6.964 -8.692 1.00 72.15 N ATOM 736 CA ASP A 51 0.134 -7.238 -8.796 1.00 25.42 C ATOM 737 C ASP A 51 0.898 -6.631 -7.600 1.00 63.55 C ATOM 738 O ASP A 51 1.097 -5.416 -7.527 1.00 5.24 O ATOM 739 CB ASP A 51 0.676 -6.675 -10.121 1.00 70.41 C ATOM 740 CG ASP A 51 2.003 -7.294 -10.522 1.00 62.32 C ATOM 741 OD1 ASP A 51 3.002 -7.103 -9.802 1.00 65.21 O ATOM 742 OD2 ASP A 51 2.051 -7.983 -11.565 1.00 3.35 O ATOM 0 H ASP A 51 -1.606 -6.128 -9.191 1.00 72.15 H new ATOM 0 HA ASP A 51 0.285 -8.317 -8.778 1.00 25.42 H new ATOM 0 HB2 ASP A 51 -0.055 -6.849 -10.911 1.00 70.41 H new ATOM 0 HB3 ASP A 51 0.796 -5.595 -10.030 1.00 70.41 H new ATOM 747 N ALA A 52 1.316 -7.481 -6.665 1.00 45.11 N ATOM 748 CA ALA A 52 2.020 -7.024 -5.465 1.00 21.14 C ATOM 749 C ALA A 52 3.453 -6.568 -5.776 1.00 72.23 C ATOM 750 O ALA A 52 3.947 -5.614 -5.174 1.00 11.23 O ATOM 751 CB ALA A 52 2.027 -8.121 -4.405 1.00 44.15 C ATOM 0 H ALA A 52 1.180 -8.491 -6.713 1.00 45.11 H new ATOM 0 HA ALA A 52 1.481 -6.158 -5.079 1.00 21.14 H new ATOM 0 HB1 ALA A 52 2.554 -7.767 -3.519 1.00 44.15 H new ATOM 0 HB2 ALA A 52 1.001 -8.377 -4.140 1.00 44.15 H new ATOM 0 HB3 ALA A 52 2.531 -9.004 -4.798 1.00 44.15 H new ATOM 757 N ASP A 53 4.114 -7.244 -6.712 1.00 24.05 N ATOM 758 CA ASP A 53 5.480 -6.879 -7.109 1.00 10.21 C ATOM 759 C ASP A 53 5.550 -5.407 -7.557 1.00 73.40 C ATOM 760 O ASP A 53 6.451 -4.665 -7.162 1.00 21.33 O ATOM 761 CB ASP A 53 5.973 -7.803 -8.230 1.00 75.21 C ATOM 762 CG ASP A 53 7.419 -7.531 -8.616 1.00 2.13 C ATOM 763 OD1 ASP A 53 8.324 -7.876 -7.827 1.00 0.32 O ATOM 764 OD2 ASP A 53 7.659 -6.956 -9.703 1.00 63.23 O ATOM 0 H ASP A 53 3.731 -8.047 -7.212 1.00 24.05 H new ATOM 0 HA ASP A 53 6.130 -7.000 -6.242 1.00 10.21 H new ATOM 0 HB2 ASP A 53 5.875 -8.841 -7.911 1.00 75.21 H new ATOM 0 HB3 ASP A 53 5.337 -7.677 -9.106 1.00 75.21 H new ATOM 769 N LYS A 54 4.579 -4.989 -8.368 1.00 35.32 N ATOM 770 CA LYS A 54 4.486 -3.594 -8.815 1.00 21.15 C ATOM 771 C LYS A 54 4.105 -2.656 -7.657 1.00 75.21 C ATOM 772 O LYS A 54 4.789 -1.662 -7.398 1.00 33.44 O ATOM 773 CB LYS A 54 3.456 -3.469 -9.948 1.00 63.54 C ATOM 774 CG LYS A 54 3.849 -4.220 -11.218 1.00 72.32 C ATOM 775 CD LYS A 54 2.746 -4.178 -12.273 1.00 65.21 C ATOM 776 CE LYS A 54 3.144 -4.929 -13.540 1.00 35.44 C ATOM 777 NZ LYS A 54 3.514 -6.346 -13.265 1.00 11.14 N ATOM 0 H LYS A 54 3.843 -5.595 -8.731 1.00 35.32 H new ATOM 0 HA LYS A 54 5.468 -3.296 -9.183 1.00 21.15 H new ATOM 0 HB2 LYS A 54 2.495 -3.844 -9.597 1.00 63.54 H new ATOM 0 HB3 LYS A 54 3.318 -2.415 -10.188 1.00 63.54 H new ATOM 0 HG2 LYS A 54 4.760 -3.785 -11.629 1.00 72.32 H new ATOM 0 HG3 LYS A 54 4.074 -5.257 -10.971 1.00 72.32 H new ATOM 0 HD2 LYS A 54 1.835 -4.614 -11.863 1.00 65.21 H new ATOM 0 HD3 LYS A 54 2.520 -3.141 -12.521 1.00 65.21 H new ATOM 0 HE2 LYS A 54 2.317 -4.903 -14.250 1.00 35.44 H new ATOM 0 HE3 LYS A 54 3.985 -4.421 -14.012 1.00 35.44 H new ATOM 0 HZ1 LYS A 54 3.728 -6.829 -14.161 1.00 11.14 H new ATOM 0 HZ2 LYS A 54 4.351 -6.373 -12.649 1.00 11.14 H new ATOM 0 HZ3 LYS A 54 2.721 -6.826 -12.793 1.00 11.14 H new ATOM 791 N LEU A 55 3.024 -2.996 -6.953 1.00 21.04 N ATOM 792 CA LEU A 55 2.507 -2.168 -5.853 1.00 73.33 C ATOM 793 C LEU A 55 3.578 -1.885 -4.785 1.00 34.45 C ATOM 794 O LEU A 55 3.789 -0.737 -4.389 1.00 34.32 O ATOM 795 CB LEU A 55 1.288 -2.854 -5.216 1.00 3.21 C ATOM 796 CG LEU A 55 0.750 -2.209 -3.923 1.00 42.21 C ATOM 797 CD1 LEU A 55 0.428 -0.729 -4.132 1.00 33.24 C ATOM 798 CD2 LEU A 55 -0.482 -2.965 -3.427 1.00 24.44 C ATOM 0 H LEU A 55 2.484 -3.844 -7.124 1.00 21.04 H new ATOM 0 HA LEU A 55 2.211 -1.207 -6.273 1.00 73.33 H new ATOM 0 HB2 LEU A 55 0.483 -2.875 -5.950 1.00 3.21 H new ATOM 0 HB3 LEU A 55 1.550 -3.890 -5.000 1.00 3.21 H new ATOM 0 HG LEU A 55 1.529 -2.273 -3.164 1.00 42.21 H new ATOM 0 HD11 LEU A 55 0.051 -0.304 -3.202 1.00 33.24 H new ATOM 0 HD12 LEU A 55 1.332 -0.199 -4.433 1.00 33.24 H new ATOM 0 HD13 LEU A 55 -0.328 -0.628 -4.910 1.00 33.24 H new ATOM 0 HD21 LEU A 55 -0.852 -2.499 -2.514 1.00 24.44 H new ATOM 0 HD22 LEU A 55 -1.260 -2.934 -4.190 1.00 24.44 H new ATOM 0 HD23 LEU A 55 -0.215 -4.002 -3.223 1.00 24.44 H new ATOM 810 N VAL A 56 4.254 -2.934 -4.331 1.00 72.21 N ATOM 811 CA VAL A 56 5.272 -2.808 -3.285 1.00 40.44 C ATOM 812 C VAL A 56 6.420 -1.880 -3.709 1.00 31.31 C ATOM 813 O VAL A 56 6.880 -1.052 -2.922 1.00 4.40 O ATOM 814 CB VAL A 56 5.833 -4.197 -2.891 1.00 1.42 C ATOM 815 CG1 VAL A 56 6.996 -4.070 -1.908 1.00 33.10 C ATOM 816 CG2 VAL A 56 4.722 -5.061 -2.301 1.00 3.11 C ATOM 0 H VAL A 56 4.117 -3.886 -4.670 1.00 72.21 H new ATOM 0 HA VAL A 56 4.783 -2.362 -2.419 1.00 40.44 H new ATOM 0 HB VAL A 56 6.215 -4.677 -3.792 1.00 1.42 H new ATOM 0 HG11 VAL A 56 7.366 -5.063 -1.652 1.00 33.10 H new ATOM 0 HG12 VAL A 56 7.798 -3.491 -2.366 1.00 33.10 H new ATOM 0 HG13 VAL A 56 6.655 -3.566 -1.004 1.00 33.10 H new ATOM 0 HG21 VAL A 56 5.126 -6.036 -2.027 1.00 3.11 H new ATOM 0 HG22 VAL A 56 4.315 -4.575 -1.415 1.00 3.11 H new ATOM 0 HG23 VAL A 56 3.931 -5.191 -3.040 1.00 3.11 H new ATOM 826 N LYS A 57 6.869 -2.002 -4.954 1.00 32.12 N ATOM 827 CA LYS A 57 7.960 -1.159 -5.467 1.00 62.33 C ATOM 828 C LYS A 57 7.511 0.307 -5.611 1.00 14.34 C ATOM 829 O LYS A 57 8.288 1.233 -5.365 1.00 74.45 O ATOM 830 CB LYS A 57 8.476 -1.729 -6.795 1.00 54.23 C ATOM 831 CG LYS A 57 9.109 -3.108 -6.626 1.00 11.53 C ATOM 832 CD LYS A 57 9.439 -3.779 -7.957 1.00 54.34 C ATOM 833 CE LYS A 57 10.021 -5.175 -7.735 1.00 32.15 C ATOM 834 NZ LYS A 57 10.172 -5.935 -9.004 1.00 43.41 N ATOM 0 H LYS A 57 6.500 -2.672 -5.629 1.00 32.12 H new ATOM 0 HA LYS A 57 8.780 -1.168 -4.749 1.00 62.33 H new ATOM 0 HB2 LYS A 57 7.651 -1.795 -7.505 1.00 54.23 H new ATOM 0 HB3 LYS A 57 9.210 -1.045 -7.221 1.00 54.23 H new ATOM 0 HG2 LYS A 57 10.021 -3.013 -6.037 1.00 11.53 H new ATOM 0 HG3 LYS A 57 8.430 -3.747 -6.062 1.00 11.53 H new ATOM 0 HD2 LYS A 57 8.538 -3.849 -8.567 1.00 54.34 H new ATOM 0 HD3 LYS A 57 10.152 -3.167 -8.510 1.00 54.34 H new ATOM 0 HE2 LYS A 57 10.993 -5.087 -7.249 1.00 32.15 H new ATOM 0 HE3 LYS A 57 9.375 -5.731 -7.056 1.00 32.15 H new ATOM 0 HZ1 LYS A 57 10.554 -6.880 -8.799 1.00 43.41 H new ATOM 0 HZ2 LYS A 57 9.244 -6.029 -9.465 1.00 43.41 H new ATOM 0 HZ3 LYS A 57 10.823 -5.428 -9.637 1.00 43.41 H new ATOM 848 N GLU A 58 6.245 0.506 -5.986 1.00 22.41 N ATOM 849 CA GLU A 58 5.635 1.844 -5.996 1.00 73.05 C ATOM 850 C GLU A 58 5.613 2.451 -4.581 1.00 35.11 C ATOM 851 O GLU A 58 5.825 3.658 -4.403 1.00 10.31 O ATOM 852 CB GLU A 58 4.210 1.773 -6.574 1.00 10.03 C ATOM 853 CG GLU A 58 4.172 1.546 -8.082 1.00 1.44 C ATOM 854 CD GLU A 58 2.758 1.501 -8.642 1.00 5.52 C ATOM 855 OE1 GLU A 58 2.054 2.534 -8.581 1.00 72.22 O ATOM 856 OE2 GLU A 58 2.348 0.439 -9.154 1.00 21.14 O ATOM 0 H GLU A 58 5.619 -0.241 -6.287 1.00 22.41 H new ATOM 0 HA GLU A 58 6.240 2.492 -6.630 1.00 73.05 H new ATOM 0 HB2 GLU A 58 3.667 0.967 -6.080 1.00 10.03 H new ATOM 0 HB3 GLU A 58 3.686 2.700 -6.341 1.00 10.03 H new ATOM 0 HG2 GLU A 58 4.728 2.342 -8.578 1.00 1.44 H new ATOM 0 HG3 GLU A 58 4.679 0.610 -8.316 1.00 1.44 H new ATOM 863 N LEU A 59 5.351 1.606 -3.581 1.00 52.35 N ATOM 864 CA LEU A 59 5.388 2.022 -2.173 1.00 15.02 C ATOM 865 C LEU A 59 6.818 2.347 -1.706 1.00 23.00 C ATOM 866 O LEU A 59 7.043 3.354 -1.030 1.00 50.45 O ATOM 867 CB LEU A 59 4.801 0.917 -1.288 1.00 12.12 C ATOM 868 CG LEU A 59 3.323 0.591 -1.540 1.00 72.45 C ATOM 869 CD1 LEU A 59 2.915 -0.665 -0.779 1.00 13.22 C ATOM 870 CD2 LEU A 59 2.435 1.770 -1.150 1.00 41.44 C ATOM 0 H LEU A 59 5.110 0.625 -3.719 1.00 52.35 H new ATOM 0 HA LEU A 59 4.792 2.930 -2.084 1.00 15.02 H new ATOM 0 HB2 LEU A 59 5.386 0.009 -1.433 1.00 12.12 H new ATOM 0 HB3 LEU A 59 4.919 1.209 -0.244 1.00 12.12 H new ATOM 0 HG LEU A 59 3.191 0.405 -2.606 1.00 72.45 H new ATOM 0 HD11 LEU A 59 1.864 -0.881 -0.970 1.00 13.22 H new ATOM 0 HD12 LEU A 59 3.524 -1.506 -1.111 1.00 13.22 H new ATOM 0 HD13 LEU A 59 3.065 -0.508 0.289 1.00 13.22 H new ATOM 0 HD21 LEU A 59 1.391 1.517 -1.337 1.00 41.44 H new ATOM 0 HD22 LEU A 59 2.570 1.993 -0.092 1.00 41.44 H new ATOM 0 HD23 LEU A 59 2.708 2.643 -1.743 1.00 41.44 H new ATOM 882 N ASN A 60 7.777 1.481 -2.060 1.00 73.15 N ATOM 883 CA ASN A 60 9.184 1.676 -1.675 1.00 13.43 C ATOM 884 C ASN A 60 9.700 3.058 -2.087 1.00 64.22 C ATOM 885 O ASN A 60 10.173 3.818 -1.239 1.00 4.44 O ATOM 886 CB ASN A 60 10.082 0.583 -2.270 1.00 43.33 C ATOM 887 CG ASN A 60 10.099 -0.678 -1.430 1.00 51.12 C ATOM 888 OD1 ASN A 60 10.880 -0.800 -0.495 1.00 14.24 O ATOM 889 ND2 ASN A 60 9.257 -1.630 -1.755 1.00 60.43 N ATOM 0 H ASN A 60 7.606 0.640 -2.611 1.00 73.15 H new ATOM 0 HA ASN A 60 9.224 1.608 -0.588 1.00 13.43 H new ATOM 0 HB2 ASN A 60 9.736 0.341 -3.275 1.00 43.33 H new ATOM 0 HB3 ASN A 60 11.098 0.965 -2.366 1.00 43.33 H new ATOM 0 HD21 ASN A 60 9.241 -2.500 -1.223 1.00 60.43 H new ATOM 0 HD22 ASN A 60 8.618 -1.500 -2.539 1.00 60.43 H new ATOM 896 N GLU A 61 9.607 3.386 -3.382 1.00 63.45 N ATOM 897 CA GLU A 61 10.019 4.714 -3.859 1.00 24.22 C ATOM 898 C GLU A 61 9.458 5.824 -2.968 1.00 51.05 C ATOM 899 O GLU A 61 10.199 6.666 -2.474 1.00 71.35 O ATOM 900 CB GLU A 61 9.557 4.971 -5.301 1.00 4.14 C ATOM 901 CG GLU A 61 10.417 4.323 -6.380 1.00 64.02 C ATOM 902 CD GLU A 61 10.258 5.023 -7.723 1.00 44.03 C ATOM 903 OE1 GLU A 61 9.341 4.667 -8.490 1.00 1.04 O ATOM 904 OE2 GLU A 61 11.040 5.963 -8.003 1.00 53.13 O ATOM 0 H GLU A 61 9.256 2.762 -4.109 1.00 63.45 H new ATOM 0 HA GLU A 61 11.108 4.726 -3.822 1.00 24.22 H new ATOM 0 HB2 GLU A 61 8.534 4.610 -5.408 1.00 4.14 H new ATOM 0 HB3 GLU A 61 9.535 6.047 -5.473 1.00 4.14 H new ATOM 0 HG2 GLU A 61 11.464 4.351 -6.077 1.00 64.02 H new ATOM 0 HG3 GLU A 61 10.143 3.273 -6.482 1.00 64.02 H new ATOM 911 N TYR A 62 8.145 5.796 -2.752 1.00 73.32 N ATOM 912 CA TYR A 62 7.446 6.861 -2.031 1.00 12.14 C ATOM 913 C TYR A 62 8.115 7.201 -0.686 1.00 22.43 C ATOM 914 O TYR A 62 8.470 8.356 -0.437 1.00 30.55 O ATOM 915 CB TYR A 62 5.985 6.460 -1.808 1.00 52.31 C ATOM 916 CG TYR A 62 5.151 7.544 -1.156 1.00 74.41 C ATOM 917 CD1 TYR A 62 4.678 8.622 -1.897 1.00 5.21 C ATOM 918 CD2 TYR A 62 4.846 7.499 0.199 1.00 63.24 C ATOM 919 CE1 TYR A 62 3.928 9.618 -1.306 1.00 42.33 C ATOM 920 CE2 TYR A 62 4.099 8.492 0.793 1.00 71.24 C ATOM 921 CZ TYR A 62 3.641 9.548 0.039 1.00 23.32 C ATOM 922 OH TYR A 62 2.907 10.543 0.640 1.00 10.54 O ATOM 0 H TYR A 62 7.537 5.040 -3.069 1.00 73.32 H new ATOM 0 HA TYR A 62 7.495 7.759 -2.646 1.00 12.14 H new ATOM 0 HB2 TYR A 62 5.539 6.197 -2.767 1.00 52.31 H new ATOM 0 HB3 TYR A 62 5.953 5.565 -1.186 1.00 52.31 H new ATOM 0 HD1 TYR A 62 4.901 8.680 -2.952 1.00 5.21 H new ATOM 0 HD2 TYR A 62 5.201 6.672 0.796 1.00 63.24 H new ATOM 0 HE1 TYR A 62 3.568 10.448 -1.895 1.00 42.33 H new ATOM 0 HE2 TYR A 62 3.873 8.442 1.848 1.00 71.24 H new ATOM 0 HH TYR A 62 3.050 10.515 1.609 1.00 10.54 H new ATOM 932 N PHE A 63 8.291 6.197 0.172 1.00 71.31 N ATOM 933 CA PHE A 63 8.894 6.416 1.495 1.00 4.20 C ATOM 934 C PHE A 63 10.337 6.928 1.398 1.00 5.55 C ATOM 935 O PHE A 63 10.761 7.770 2.198 1.00 63.21 O ATOM 936 CB PHE A 63 8.839 5.136 2.338 1.00 73.44 C ATOM 937 CG PHE A 63 7.468 4.851 2.894 1.00 62.55 C ATOM 938 CD1 PHE A 63 7.016 5.525 4.020 1.00 55.14 C ATOM 939 CD2 PHE A 63 6.630 3.925 2.291 1.00 23.12 C ATOM 940 CE1 PHE A 63 5.761 5.276 4.538 1.00 43.32 C ATOM 941 CE2 PHE A 63 5.374 3.672 2.806 1.00 0.25 C ATOM 942 CZ PHE A 63 4.937 4.352 3.930 1.00 24.32 C ATOM 0 H PHE A 63 8.029 5.230 -0.019 1.00 71.31 H new ATOM 0 HA PHE A 63 8.305 7.190 1.987 1.00 4.20 H new ATOM 0 HB2 PHE A 63 9.159 4.292 1.727 1.00 73.44 H new ATOM 0 HB3 PHE A 63 9.548 5.220 3.162 1.00 73.44 H new ATOM 0 HD1 PHE A 63 7.655 6.254 4.497 1.00 55.14 H new ATOM 0 HD2 PHE A 63 6.963 3.397 1.410 1.00 23.12 H new ATOM 0 HE1 PHE A 63 5.425 5.804 5.418 1.00 43.32 H new ATOM 0 HE2 PHE A 63 4.733 2.944 2.332 1.00 0.25 H new ATOM 0 HZ PHE A 63 3.953 4.159 4.330 1.00 24.32 H new