USER MOD reduce.3.24.130724 H: found=0, std=0, add=672, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 672 hydrogens (15 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 86 GSH H32 : A 86 GSH O32 : A 86 GSH C3 :(short bond) USER MOD NoAdj-H: A 86 GSH H12 : A 86 GSH O12 : A 86 GSH C1 :(short bond) USER MOD Set 1.1: A 61 GLN : amide:sc= -3.75 K(o=-4.8,f=-4.1) USER MOD Set 1.2: A 68 HIS : no HE2:sc= -1.06 K(o=-4.8,f=-11!) USER MOD Set 2.1: A 9 SER OG : rot -91:sc= 1.22 USER MOD Set 2.2: A 35 TYR OH : rot -156:sc= 0.991 USER MOD Single : A 1 MET CE :methyl 170:sc= 0 (180deg=-0.122) USER MOD Single : A 1 MET N :NH3+ -166:sc=-0.00478 (180deg=-0.256) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 3 THR OG1 : rot 135:sc= 1.51 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -50:sc= 0.713 USER MOD Single : A 18 LYS NZ :NH3+ 151:sc= 1.01 (180deg=0.686) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -2:sc= 0.457 USER MOD Single : A 26 ASN : amide:sc= -0.891 K(o=-0.89,f=-2.9!) USER MOD Single : A 32 GLN : amide:sc= -0.201 X(o=-0.2,f=0) USER MOD Single : A 33 TYR OH : rot 30:sc= -0.0461 USER MOD Single : A 34 GLN : amide:sc= -0.401 K(o=-0.4,f=-3.9!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.00728 USER MOD Single : A 45 LYS NZ :NH3+ -163:sc= -0.063 (180deg=-0.581) USER MOD Single : A 49 GLN : amide:sc= -1.49 K(o=-1.5,f=-0.072) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ -119:sc= -0.003 (180deg=-0.459) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot -150:sc= 0.811 USER MOD Single : A 66 GLN : amide:sc= 0.776 K(o=0.78,f=0) USER MOD Single : A 67 GLN : amide:sc= 0.702 K(o=0.7,f=-3!) USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0.0146 USER MOD Single : A 80 LYS NZ :NH3+ -157:sc= 1.28 (180deg=1.13) USER MOD Single : A 82 ASN : amide:sc= -0.158 X(o=-0.16,f=-0.0024) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.433 2.122 9.818 1.00 1.68 N ATOM 2 CA MET A 1 9.346 1.545 9.030 1.00 1.15 C ATOM 3 C MET A 1 8.499 2.675 8.459 1.00 1.01 C ATOM 4 O MET A 1 8.135 3.593 9.187 1.00 1.49 O ATOM 5 CB MET A 1 8.510 0.533 9.823 1.00 1.21 C ATOM 6 CG MET A 1 9.379 -0.655 10.258 1.00 1.92 C ATOM 7 SD MET A 1 8.516 -2.032 11.046 1.00 2.45 S ATOM 8 CE MET A 1 7.533 -2.660 9.673 1.00 2.73 C ATOM 0 H1 MET A 1 11.146 1.391 10.014 1.00 1.68 H new ATOM 0 H2 MET A 1 10.872 2.900 9.286 1.00 1.68 H new ATOM 0 H3 MET A 1 10.055 2.486 10.716 1.00 1.68 H new ATOM 0 HA MET A 1 9.776 0.971 8.209 1.00 1.15 H new ATOM 0 HB2 MET A 1 8.078 1.016 10.700 1.00 1.21 H new ATOM 0 HB3 MET A 1 7.679 0.180 9.212 1.00 1.21 H new ATOM 0 HG2 MET A 1 9.902 -1.036 9.381 1.00 1.92 H new ATOM 0 HG3 MET A 1 10.139 -0.288 10.948 1.00 1.92 H new ATOM 0 HE1 MET A 1 7.084 -3.613 9.953 1.00 2.73 H new ATOM 0 HE2 MET A 1 6.746 -1.945 9.432 1.00 2.73 H new ATOM 0 HE3 MET A 1 8.173 -2.802 8.802 1.00 2.73 H new ATOM 20 N GLN A 2 8.220 2.622 7.164 1.00 0.67 N ATOM 21 CA GLN A 2 7.454 3.598 6.422 1.00 0.58 C ATOM 22 C GLN A 2 6.569 2.838 5.453 1.00 0.55 C ATOM 23 O GLN A 2 7.046 1.977 4.713 1.00 0.84 O ATOM 24 CB GLN A 2 8.391 4.532 5.661 1.00 0.73 C ATOM 25 CG GLN A 2 7.585 5.717 5.126 1.00 1.14 C ATOM 26 CD GLN A 2 8.477 6.653 4.338 1.00 1.59 C ATOM 27 OE1 GLN A 2 8.679 6.473 3.142 1.00 2.95 O ATOM 28 NE2 GLN A 2 9.022 7.662 4.989 1.00 1.94 N ATOM 0 H GLN A 2 8.542 1.853 6.577 1.00 0.67 H new ATOM 0 HA GLN A 2 6.850 4.206 7.095 1.00 0.58 H new ATOM 0 HB2 GLN A 2 9.187 4.884 6.317 1.00 0.73 H new ATOM 0 HB3 GLN A 2 8.868 3.999 4.839 1.00 0.73 H new ATOM 0 HG2 GLN A 2 6.775 5.357 4.491 1.00 1.14 H new ATOM 0 HG3 GLN A 2 7.125 6.255 5.955 1.00 1.14 H new ATOM 0 HE21 GLN A 2 8.836 7.787 5.984 1.00 1.94 H new ATOM 0 HE22 GLN A 2 9.629 8.318 4.497 1.00 1.94 H new ATOM 37 N THR A 3 5.286 3.168 5.472 1.00 0.70 N ATOM 38 CA THR A 3 4.280 2.540 4.648 1.00 0.76 C ATOM 39 C THR A 3 4.019 3.443 3.437 1.00 0.76 C ATOM 40 O THR A 3 3.349 4.466 3.552 1.00 1.17 O ATOM 41 CB THR A 3 3.067 2.307 5.556 1.00 0.84 C ATOM 42 OG1 THR A 3 3.464 1.473 6.627 1.00 0.98 O ATOM 43 CG2 THR A 3 1.942 1.584 4.837 1.00 1.05 C ATOM 0 H THR A 3 4.913 3.899 6.078 1.00 0.70 H new ATOM 0 HA THR A 3 4.573 1.575 4.235 1.00 0.76 H new ATOM 0 HB THR A 3 2.713 3.284 5.886 1.00 0.84 H new ATOM 0 HG1 THR A 3 3.114 1.833 7.469 1.00 0.98 H new ATOM 0 HG21 THR A 3 1.105 1.442 5.521 1.00 1.05 H new ATOM 0 HG22 THR A 3 1.616 2.177 3.983 1.00 1.05 H new ATOM 0 HG23 THR A 3 2.296 0.613 4.491 1.00 1.05 H new ATOM 51 N VAL A 4 4.585 3.102 2.283 1.00 0.59 N ATOM 52 CA VAL A 4 4.391 3.848 1.046 1.00 0.54 C ATOM 53 C VAL A 4 3.204 3.210 0.312 1.00 0.53 C ATOM 54 O VAL A 4 3.050 1.993 0.400 1.00 0.69 O ATOM 55 CB VAL A 4 5.692 3.840 0.225 1.00 0.68 C ATOM 56 CG1 VAL A 4 5.578 4.808 -0.958 1.00 0.75 C ATOM 57 CG2 VAL A 4 6.891 4.276 1.084 1.00 0.82 C ATOM 0 H VAL A 4 5.197 2.292 2.180 1.00 0.59 H new ATOM 0 HA VAL A 4 4.160 4.897 1.230 1.00 0.54 H new ATOM 0 HB VAL A 4 5.848 2.821 -0.130 1.00 0.68 H new ATOM 0 HG11 VAL A 4 6.505 4.793 -1.531 1.00 0.75 H new ATOM 0 HG12 VAL A 4 4.750 4.504 -1.599 1.00 0.75 H new ATOM 0 HG13 VAL A 4 5.397 5.817 -0.587 1.00 0.75 H new ATOM 0 HG21 VAL A 4 7.797 4.261 0.478 1.00 0.82 H new ATOM 0 HG22 VAL A 4 6.722 5.285 1.459 1.00 0.82 H new ATOM 0 HG23 VAL A 4 7.005 3.591 1.924 1.00 0.82 H new ATOM 67 N ILE A 5 2.335 3.971 -0.363 1.00 0.52 N ATOM 68 CA ILE A 5 1.081 3.446 -0.912 1.00 0.54 C ATOM 69 C ILE A 5 0.964 3.816 -2.381 1.00 0.57 C ATOM 70 O ILE A 5 0.788 4.987 -2.694 1.00 0.71 O ATOM 71 CB ILE A 5 -0.142 3.941 -0.118 1.00 0.66 C ATOM 72 CG1 ILE A 5 -0.022 3.576 1.370 1.00 0.96 C ATOM 73 CG2 ILE A 5 -1.432 3.352 -0.714 1.00 0.75 C ATOM 74 CD1 ILE A 5 0.533 4.740 2.184 1.00 1.77 C ATOM 0 H ILE A 5 2.481 4.964 -0.543 1.00 0.52 H new ATOM 0 HA ILE A 5 1.100 2.360 -0.822 1.00 0.54 H new ATOM 0 HB ILE A 5 -0.181 5.028 -0.193 1.00 0.66 H new ATOM 0 HG12 ILE A 5 -1.001 3.293 1.757 1.00 0.96 H new ATOM 0 HG13 ILE A 5 0.628 2.708 1.482 1.00 0.96 H new ATOM 0 HG21 ILE A 5 -2.291 3.708 -0.145 1.00 0.75 H new ATOM 0 HG22 ILE A 5 -1.529 3.666 -1.753 1.00 0.75 H new ATOM 0 HG23 ILE A 5 -1.391 2.264 -0.666 1.00 0.75 H new ATOM 0 HD11 ILE A 5 0.605 4.449 3.232 1.00 1.77 H new ATOM 0 HD12 ILE A 5 1.523 5.005 1.812 1.00 1.77 H new ATOM 0 HD13 ILE A 5 -0.132 5.599 2.091 1.00 1.77 H new ATOM 86 N PHE A 6 1.034 2.832 -3.273 1.00 0.71 N ATOM 87 CA PHE A 6 1.092 3.039 -4.695 1.00 0.85 C ATOM 88 C PHE A 6 -0.228 2.646 -5.342 1.00 1.27 C ATOM 89 O PHE A 6 -0.653 1.500 -5.208 1.00 1.58 O ATOM 90 CB PHE A 6 2.194 2.129 -5.210 1.00 0.96 C ATOM 91 CG PHE A 6 3.585 2.631 -4.909 1.00 1.00 C ATOM 92 CD1 PHE A 6 4.212 2.273 -3.703 1.00 1.79 C ATOM 93 CD2 PHE A 6 4.249 3.472 -5.821 1.00 1.22 C ATOM 94 CE1 PHE A 6 5.530 2.680 -3.455 1.00 2.12 C ATOM 95 CE2 PHE A 6 5.571 3.873 -5.568 1.00 1.49 C ATOM 96 CZ PHE A 6 6.212 3.483 -4.384 1.00 1.74 C ATOM 0 H PHE A 6 1.052 1.847 -3.008 1.00 0.71 H new ATOM 0 HA PHE A 6 1.283 4.086 -4.930 1.00 0.85 H new ATOM 0 HB2 PHE A 6 2.071 1.139 -4.770 1.00 0.96 H new ATOM 0 HB3 PHE A 6 2.084 2.014 -6.288 1.00 0.96 H new ATOM 0 HD1 PHE A 6 3.680 1.686 -2.969 1.00 1.79 H new ATOM 0 HD2 PHE A 6 3.743 3.808 -6.714 1.00 1.22 H new ATOM 0 HE1 PHE A 6 6.024 2.375 -2.544 1.00 2.12 H new ATOM 0 HE2 PHE A 6 6.095 4.484 -6.288 1.00 1.49 H new ATOM 0 HZ PHE A 6 7.226 3.799 -4.187 1.00 1.74 H new ATOM 106 N GLY A 7 -0.837 3.546 -6.105 1.00 1.53 N ATOM 107 CA GLY A 7 -1.935 3.224 -7.004 1.00 2.19 C ATOM 108 C GLY A 7 -2.809 4.458 -7.127 1.00 1.50 C ATOM 109 O GLY A 7 -2.291 5.550 -7.350 1.00 2.61 O ATOM 0 H GLY A 7 -0.578 4.532 -6.116 1.00 1.53 H new ATOM 0 HA2 GLY A 7 -1.554 2.926 -7.981 1.00 2.19 H new ATOM 0 HA3 GLY A 7 -2.512 2.384 -6.617 1.00 2.19 H new ATOM 113 N ARG A 8 -4.113 4.286 -6.951 1.00 1.34 N ATOM 114 CA ARG A 8 -5.038 5.340 -6.593 1.00 1.79 C ATOM 115 C ARG A 8 -6.183 4.614 -5.900 1.00 1.48 C ATOM 116 O ARG A 8 -6.588 3.546 -6.364 1.00 2.39 O ATOM 117 CB ARG A 8 -5.494 6.172 -7.801 1.00 3.40 C ATOM 118 CG ARG A 8 -6.490 5.445 -8.716 1.00 4.37 C ATOM 119 CD ARG A 8 -6.779 6.254 -9.984 1.00 5.67 C ATOM 120 NE ARG A 8 -7.303 7.592 -9.681 1.00 6.34 N ATOM 121 CZ ARG A 8 -7.602 8.521 -10.597 1.00 7.44 C ATOM 122 NH1 ARG A 8 -7.460 8.254 -11.895 1.00 8.11 N ATOM 123 NH2 ARG A 8 -7.997 9.721 -10.184 1.00 8.25 N ATOM 0 H ARG A 8 -4.565 3.378 -7.058 1.00 1.34 H new ATOM 0 HA ARG A 8 -4.578 6.085 -5.943 1.00 1.79 H new ATOM 0 HB2 ARG A 8 -5.951 7.094 -7.443 1.00 3.40 H new ATOM 0 HB3 ARG A 8 -4.619 6.456 -8.386 1.00 3.40 H new ATOM 0 HG2 ARG A 8 -6.089 4.469 -8.989 1.00 4.37 H new ATOM 0 HG3 ARG A 8 -7.420 5.268 -8.176 1.00 4.37 H new ATOM 0 HD2 ARG A 8 -5.864 6.348 -10.569 1.00 5.67 H new ATOM 0 HD3 ARG A 8 -7.498 5.715 -10.601 1.00 5.67 H new ATOM 0 HE ARG A 8 -7.450 7.831 -8.700 1.00 6.34 H new ATOM 0 HH11 ARG A 8 -7.122 7.339 -12.193 1.00 8.11 H new ATOM 0 HH12 ARG A 8 -7.689 8.965 -12.590 1.00 8.11 H new ATOM 0 HH21 ARG A 8 -8.067 9.919 -9.186 1.00 8.25 H new ATOM 0 HH22 ARG A 8 -8.230 10.444 -10.865 1.00 8.25 H new ATOM 137 N SER A 9 -6.683 5.129 -4.786 1.00 2.19 N ATOM 138 CA SER A 9 -7.692 4.435 -4.011 1.00 2.92 C ATOM 139 C SER A 9 -9.083 4.697 -4.600 1.00 2.52 C ATOM 140 O SER A 9 -9.984 5.187 -3.920 1.00 3.72 O ATOM 141 CB SER A 9 -7.564 4.845 -2.545 1.00 4.72 C ATOM 142 OG SER A 9 -6.372 4.299 -1.994 1.00 5.96 O ATOM 0 H SER A 9 -6.402 6.030 -4.400 1.00 2.19 H new ATOM 0 HA SER A 9 -7.542 3.356 -4.059 1.00 2.92 H new ATOM 0 HB2 SER A 9 -7.549 5.932 -2.462 1.00 4.72 H new ATOM 0 HB3 SER A 9 -8.429 4.494 -1.983 1.00 4.72 H new ATOM 0 HG SER A 9 -6.567 3.426 -1.593 1.00 5.96 H new ATOM 148 N GLY A 10 -9.286 4.375 -5.874 1.00 2.15 N ATOM 149 CA GLY A 10 -10.544 4.624 -6.560 1.00 2.25 C ATOM 150 C GLY A 10 -11.519 3.462 -6.376 1.00 1.84 C ATOM 151 O GLY A 10 -12.041 2.955 -7.365 1.00 2.52 O ATOM 0 H GLY A 10 -8.578 3.932 -6.460 1.00 2.15 H new ATOM 0 HA2 GLY A 10 -10.993 5.541 -6.179 1.00 2.25 H new ATOM 0 HA3 GLY A 10 -10.356 4.779 -7.623 1.00 2.25 H new ATOM 155 N CYS A 11 -11.738 2.986 -5.147 1.00 1.74 N ATOM 156 CA CYS A 11 -12.528 1.772 -4.894 1.00 1.34 C ATOM 157 C CYS A 11 -12.649 1.561 -3.384 1.00 1.03 C ATOM 158 O CYS A 11 -11.702 1.908 -2.683 1.00 1.18 O ATOM 159 CB CYS A 11 -11.852 0.562 -5.552 1.00 1.53 C ATOM 160 SG CYS A 11 -12.901 -0.368 -6.676 1.00 1.78 S ATOM 0 H CYS A 11 -11.376 3.427 -4.302 1.00 1.74 H new ATOM 0 HA CYS A 11 -13.524 1.884 -5.322 1.00 1.34 H new ATOM 0 HB2 CYS A 11 -10.974 0.907 -6.098 1.00 1.53 H new ATOM 0 HB3 CYS A 11 -11.498 -0.109 -4.769 1.00 1.53 H new ATOM 165 N PRO A 12 -13.738 1.011 -2.832 1.00 0.93 N ATOM 166 CA PRO A 12 -13.924 0.961 -1.386 1.00 0.96 C ATOM 167 C PRO A 12 -12.817 0.187 -0.657 1.00 0.87 C ATOM 168 O PRO A 12 -12.252 0.685 0.319 1.00 0.87 O ATOM 169 CB PRO A 12 -15.323 0.381 -1.155 1.00 1.34 C ATOM 170 CG PRO A 12 -15.668 -0.312 -2.474 1.00 1.45 C ATOM 171 CD PRO A 12 -14.903 0.493 -3.526 1.00 1.15 C ATOM 0 HA PRO A 12 -13.848 1.960 -0.956 1.00 0.96 H new ATOM 0 HB2 PRO A 12 -15.329 -0.323 -0.323 1.00 1.34 H new ATOM 0 HB3 PRO A 12 -16.043 1.163 -0.916 1.00 1.34 H new ATOM 0 HG2 PRO A 12 -15.359 -1.357 -2.469 1.00 1.45 H new ATOM 0 HG3 PRO A 12 -16.741 -0.298 -2.663 1.00 1.45 H new ATOM 0 HD2 PRO A 12 -14.613 -0.135 -4.369 1.00 1.15 H new ATOM 0 HD3 PRO A 12 -15.515 1.301 -3.926 1.00 1.15 H new ATOM 179 N TYR A 13 -12.469 -1.022 -1.107 1.00 1.07 N ATOM 180 CA TYR A 13 -11.409 -1.780 -0.445 1.00 1.26 C ATOM 181 C TYR A 13 -10.054 -1.122 -0.696 1.00 1.23 C ATOM 182 O TYR A 13 -9.190 -1.109 0.175 1.00 1.49 O ATOM 183 CB TYR A 13 -11.411 -3.252 -0.865 1.00 1.66 C ATOM 184 CG TYR A 13 -12.414 -4.098 -0.105 1.00 1.07 C ATOM 185 CD1 TYR A 13 -13.796 -3.880 -0.255 1.00 2.22 C ATOM 186 CD2 TYR A 13 -11.961 -5.078 0.798 1.00 2.03 C ATOM 187 CE1 TYR A 13 -14.715 -4.719 0.396 1.00 3.17 C ATOM 188 CE2 TYR A 13 -12.880 -5.906 1.459 1.00 2.26 C ATOM 189 CZ TYR A 13 -14.252 -5.760 1.214 1.00 2.69 C ATOM 190 OH TYR A 13 -15.130 -6.623 1.789 1.00 3.70 O ATOM 0 H TYR A 13 -12.896 -1.487 -1.908 1.00 1.07 H new ATOM 0 HA TYR A 13 -11.602 -1.765 0.628 1.00 1.26 H new ATOM 0 HB2 TYR A 13 -11.627 -3.317 -1.931 1.00 1.66 H new ATOM 0 HB3 TYR A 13 -10.413 -3.665 -0.717 1.00 1.66 H new ATOM 0 HD1 TYR A 13 -14.150 -3.067 -0.871 1.00 2.22 H new ATOM 0 HD2 TYR A 13 -10.903 -5.193 0.982 1.00 2.03 H new ATOM 0 HE1 TYR A 13 -15.776 -4.563 0.267 1.00 3.17 H new ATOM 0 HE2 TYR A 13 -12.531 -6.654 2.155 1.00 2.26 H new ATOM 0 HH TYR A 13 -14.639 -7.283 2.322 1.00 3.70 H new ATOM 200 N SER A 14 -9.871 -0.529 -1.872 1.00 1.08 N ATOM 201 CA SER A 14 -8.639 0.119 -2.237 1.00 1.22 C ATOM 202 C SER A 14 -8.389 1.321 -1.309 1.00 1.17 C ATOM 203 O SER A 14 -7.268 1.600 -0.886 1.00 1.58 O ATOM 204 CB SER A 14 -8.788 0.479 -3.716 1.00 1.18 C ATOM 205 OG SER A 14 -9.281 1.775 -3.962 1.00 1.58 O ATOM 0 H SER A 14 -10.587 -0.491 -2.597 1.00 1.08 H new ATOM 0 HA SER A 14 -7.758 -0.511 -2.114 1.00 1.22 H new ATOM 0 HB2 SER A 14 -7.817 0.377 -4.200 1.00 1.18 H new ATOM 0 HB3 SER A 14 -9.455 -0.244 -4.186 1.00 1.18 H new ATOM 0 HG SER A 14 -10.087 1.926 -3.425 1.00 1.58 H new ATOM 211 N VAL A 15 -9.470 2.029 -0.977 1.00 0.82 N ATOM 212 CA VAL A 15 -9.484 2.996 0.119 1.00 0.77 C ATOM 213 C VAL A 15 -9.164 2.280 1.425 1.00 0.48 C ATOM 214 O VAL A 15 -8.288 2.738 2.147 1.00 0.47 O ATOM 215 CB VAL A 15 -10.815 3.774 0.210 1.00 0.98 C ATOM 216 CG1 VAL A 15 -10.858 4.656 1.467 1.00 1.39 C ATOM 217 CG2 VAL A 15 -11.027 4.691 -0.997 1.00 1.37 C ATOM 0 H VAL A 15 -10.363 1.947 -1.463 1.00 0.82 H new ATOM 0 HA VAL A 15 -8.718 3.745 -0.080 1.00 0.77 H new ATOM 0 HB VAL A 15 -11.600 3.018 0.243 1.00 0.98 H new ATOM 0 HG11 VAL A 15 -11.807 5.191 1.504 1.00 1.39 H new ATOM 0 HG12 VAL A 15 -10.760 4.030 2.354 1.00 1.39 H new ATOM 0 HG13 VAL A 15 -10.038 5.373 1.436 1.00 1.39 H new ATOM 0 HG21 VAL A 15 -11.975 5.218 -0.891 1.00 1.37 H new ATOM 0 HG22 VAL A 15 -10.213 5.414 -1.052 1.00 1.37 H new ATOM 0 HG23 VAL A 15 -11.044 4.094 -1.909 1.00 1.37 H new ATOM 227 N ARG A 16 -9.851 1.179 1.745 1.00 0.44 N ATOM 228 CA ARG A 16 -9.639 0.471 3.004 1.00 0.42 C ATOM 229 C ARG A 16 -8.152 0.204 3.245 1.00 0.38 C ATOM 230 O ARG A 16 -7.684 0.347 4.369 1.00 0.39 O ATOM 231 CB ARG A 16 -10.469 -0.820 3.091 1.00 0.59 C ATOM 232 CG ARG A 16 -10.603 -1.269 4.555 1.00 1.42 C ATOM 233 CD ARG A 16 -11.291 -2.629 4.695 1.00 1.92 C ATOM 234 NE ARG A 16 -12.682 -2.608 4.218 1.00 2.36 N ATOM 235 CZ ARG A 16 -13.478 -3.687 4.193 1.00 3.61 C ATOM 236 NH1 ARG A 16 -13.056 -4.823 4.750 1.00 4.31 N ATOM 237 NH2 ARG A 16 -14.675 -3.629 3.613 1.00 4.96 N ATOM 0 H ARG A 16 -10.561 0.760 1.144 1.00 0.44 H new ATOM 0 HA ARG A 16 -9.992 1.123 3.803 1.00 0.42 H new ATOM 0 HB2 ARG A 16 -11.457 -0.655 2.662 1.00 0.59 H new ATOM 0 HB3 ARG A 16 -9.994 -1.606 2.504 1.00 0.59 H new ATOM 0 HG2 ARG A 16 -9.613 -1.319 5.007 1.00 1.42 H new ATOM 0 HG3 ARG A 16 -11.169 -0.521 5.110 1.00 1.42 H new ATOM 0 HD2 ARG A 16 -10.729 -3.376 4.134 1.00 1.92 H new ATOM 0 HD3 ARG A 16 -11.273 -2.936 5.741 1.00 1.92 H new ATOM 0 HE ARG A 16 -13.063 -1.722 3.887 1.00 2.36 H new ATOM 0 HH11 ARG A 16 -12.136 -4.865 5.189 1.00 4.31 H new ATOM 0 HH12 ARG A 16 -13.653 -5.650 4.737 1.00 4.31 H new ATOM 0 HH21 ARG A 16 -14.992 -2.760 3.184 1.00 4.96 H new ATOM 0 HH22 ARG A 16 -15.275 -4.454 3.598 1.00 4.96 H new ATOM 251 N ALA A 17 -7.411 -0.161 2.198 1.00 0.47 N ATOM 252 CA ALA A 17 -5.971 -0.372 2.263 1.00 0.58 C ATOM 253 C ALA A 17 -5.271 0.861 2.831 1.00 0.57 C ATOM 254 O ALA A 17 -4.495 0.784 3.781 1.00 0.69 O ATOM 255 CB ALA A 17 -5.433 -0.679 0.859 1.00 0.64 C ATOM 0 H ALA A 17 -7.803 -0.320 1.270 1.00 0.47 H new ATOM 0 HA ALA A 17 -5.769 -1.216 2.923 1.00 0.58 H new ATOM 0 HB1 ALA A 17 -4.356 -0.837 0.909 1.00 0.64 H new ATOM 0 HB2 ALA A 17 -5.914 -1.578 0.474 1.00 0.64 H new ATOM 0 HB3 ALA A 17 -5.647 0.159 0.196 1.00 0.64 H new ATOM 261 N LYS A 18 -5.532 2.007 2.212 1.00 0.51 N ATOM 262 CA LYS A 18 -4.834 3.244 2.507 1.00 0.70 C ATOM 263 C LYS A 18 -5.245 3.638 3.924 1.00 0.68 C ATOM 264 O LYS A 18 -4.410 3.974 4.757 1.00 0.80 O ATOM 265 CB LYS A 18 -5.253 4.268 1.443 1.00 0.84 C ATOM 266 CG LYS A 18 -4.901 5.749 1.686 1.00 1.22 C ATOM 267 CD LYS A 18 -5.678 6.474 2.780 1.00 1.56 C ATOM 268 CE LYS A 18 -5.749 7.989 2.535 1.00 1.45 C ATOM 269 NZ LYS A 18 -6.572 8.675 3.551 1.00 2.19 N ATOM 0 H LYS A 18 -6.242 2.100 1.485 1.00 0.51 H new ATOM 0 HA LYS A 18 -3.747 3.167 2.474 1.00 0.70 H new ATOM 0 HB2 LYS A 18 -4.803 3.969 0.496 1.00 0.84 H new ATOM 0 HB3 LYS A 18 -6.334 4.198 1.319 1.00 0.84 H new ATOM 0 HG2 LYS A 18 -3.840 5.810 1.927 1.00 1.22 H new ATOM 0 HG3 LYS A 18 -5.047 6.290 0.751 1.00 1.22 H new ATOM 0 HD2 LYS A 18 -6.688 6.069 2.835 1.00 1.56 H new ATOM 0 HD3 LYS A 18 -5.206 6.285 3.744 1.00 1.56 H new ATOM 0 HE2 LYS A 18 -4.742 8.405 2.543 1.00 1.45 H new ATOM 0 HE3 LYS A 18 -6.164 8.177 1.545 1.00 1.45 H new ATOM 0 HZ1 LYS A 18 -6.230 9.649 3.675 1.00 2.19 H new ATOM 0 HZ2 LYS A 18 -7.564 8.694 3.239 1.00 2.19 H new ATOM 0 HZ3 LYS A 18 -6.503 8.166 4.455 1.00 2.19 H new ATOM 283 N ASP A 19 -6.548 3.578 4.188 1.00 0.59 N ATOM 284 CA ASP A 19 -7.162 3.901 5.461 1.00 0.61 C ATOM 285 C ASP A 19 -6.572 3.068 6.591 1.00 0.50 C ATOM 286 O ASP A 19 -6.351 3.580 7.677 1.00 0.53 O ATOM 287 CB ASP A 19 -8.658 3.625 5.378 1.00 0.64 C ATOM 288 CG ASP A 19 -9.345 3.987 6.674 1.00 0.93 C ATOM 289 OD1 ASP A 19 -9.167 5.118 7.175 1.00 2.40 O ATOM 290 OD2 ASP A 19 -10.079 3.116 7.185 1.00 1.55 O ATOM 0 H ASP A 19 -7.229 3.290 3.486 1.00 0.59 H new ATOM 0 HA ASP A 19 -6.973 4.954 5.672 1.00 0.61 H new ATOM 0 HB2 ASP A 19 -9.093 4.198 4.559 1.00 0.64 H new ATOM 0 HB3 ASP A 19 -8.826 2.571 5.155 1.00 0.64 H new ATOM 295 N LEU A 20 -6.352 1.778 6.349 1.00 0.46 N ATOM 296 CA LEU A 20 -5.778 0.848 7.324 1.00 0.47 C ATOM 297 C LEU A 20 -4.404 1.393 7.745 1.00 0.50 C ATOM 298 O LEU A 20 -4.064 1.451 8.926 1.00 0.63 O ATOM 299 CB LEU A 20 -5.670 -0.548 6.687 1.00 0.52 C ATOM 300 CG LEU A 20 -5.239 -1.729 7.577 1.00 0.75 C ATOM 301 CD1 LEU A 20 -4.019 -1.542 8.467 1.00 1.61 C ATOM 302 CD2 LEU A 20 -6.394 -2.162 8.480 1.00 2.17 C ATOM 0 H LEU A 20 -6.571 1.340 5.454 1.00 0.46 H new ATOM 0 HA LEU A 20 -6.407 0.758 8.210 1.00 0.47 H new ATOM 0 HB2 LEU A 20 -6.642 -0.793 6.258 1.00 0.52 H new ATOM 0 HB3 LEU A 20 -4.964 -0.481 5.859 1.00 0.52 H new ATOM 0 HG LEU A 20 -4.951 -2.478 6.839 1.00 0.75 H new ATOM 0 HD11 LEU A 20 -3.838 -2.456 9.033 1.00 1.61 H new ATOM 0 HD12 LEU A 20 -3.149 -1.320 7.849 1.00 1.61 H new ATOM 0 HD13 LEU A 20 -4.195 -0.716 9.157 1.00 1.61 H new ATOM 0 HD21 LEU A 20 -6.075 -2.997 9.103 1.00 2.17 H new ATOM 0 HD22 LEU A 20 -6.691 -1.328 9.116 1.00 2.17 H new ATOM 0 HD23 LEU A 20 -7.240 -2.470 7.866 1.00 2.17 H new ATOM 314 N ALA A 21 -3.603 1.825 6.778 1.00 0.42 N ATOM 315 CA ALA A 21 -2.320 2.432 7.096 1.00 0.46 C ATOM 316 C ALA A 21 -2.513 3.765 7.807 1.00 0.43 C ATOM 317 O ALA A 21 -1.834 4.016 8.793 1.00 0.46 O ATOM 318 CB ALA A 21 -1.479 2.603 5.832 1.00 0.61 C ATOM 0 H ALA A 21 -3.816 1.767 5.782 1.00 0.42 H new ATOM 0 HA ALA A 21 -1.784 1.766 7.773 1.00 0.46 H new ATOM 0 HB1 ALA A 21 -0.523 3.059 6.090 1.00 0.61 H new ATOM 0 HB2 ALA A 21 -1.305 1.628 5.376 1.00 0.61 H new ATOM 0 HB3 ALA A 21 -2.008 3.244 5.127 1.00 0.61 H new ATOM 324 N GLU A 22 -3.425 4.613 7.332 1.00 0.46 N ATOM 325 CA GLU A 22 -3.700 5.899 7.951 1.00 0.52 C ATOM 326 C GLU A 22 -3.978 5.680 9.443 1.00 0.52 C ATOM 327 O GLU A 22 -3.295 6.251 10.292 1.00 0.55 O ATOM 328 CB GLU A 22 -4.882 6.565 7.232 1.00 0.67 C ATOM 329 CG GLU A 22 -5.321 7.892 7.857 1.00 0.84 C ATOM 330 CD GLU A 22 -6.695 8.266 7.358 1.00 1.47 C ATOM 331 OE1 GLU A 22 -6.835 8.481 6.137 1.00 2.46 O ATOM 332 OE2 GLU A 22 -7.604 8.328 8.214 1.00 2.16 O ATOM 0 H GLU A 22 -3.992 4.423 6.506 1.00 0.46 H new ATOM 0 HA GLU A 22 -2.843 6.567 7.862 1.00 0.52 H new ATOM 0 HB2 GLU A 22 -4.610 6.738 6.191 1.00 0.67 H new ATOM 0 HB3 GLU A 22 -5.728 5.878 7.231 1.00 0.67 H new ATOM 0 HG2 GLU A 22 -5.330 7.807 8.944 1.00 0.84 H new ATOM 0 HG3 GLU A 22 -4.607 8.676 7.605 1.00 0.84 H new ATOM 339 N LYS A 23 -4.978 4.854 9.769 1.00 0.53 N ATOM 340 CA LYS A 23 -5.336 4.594 11.152 1.00 0.58 C ATOM 341 C LYS A 23 -4.133 4.131 11.928 1.00 0.54 C ATOM 342 O LYS A 23 -3.824 4.692 12.965 1.00 0.62 O ATOM 343 CB LYS A 23 -6.474 3.587 11.349 1.00 0.76 C ATOM 344 CG LYS A 23 -6.543 2.288 10.556 1.00 2.16 C ATOM 345 CD LYS A 23 -6.096 1.069 11.370 1.00 3.70 C ATOM 346 CE LYS A 23 -7.195 0.635 12.346 1.00 4.13 C ATOM 347 NZ LYS A 23 -6.713 -0.402 13.269 1.00 5.39 N ATOM 0 H LYS A 23 -5.550 4.357 9.086 1.00 0.53 H new ATOM 0 HA LYS A 23 -5.705 5.549 11.526 1.00 0.58 H new ATOM 0 HB2 LYS A 23 -6.473 3.313 12.404 1.00 0.76 H new ATOM 0 HB3 LYS A 23 -7.405 4.122 11.159 1.00 0.76 H new ATOM 0 HG2 LYS A 23 -7.565 2.133 10.210 1.00 2.16 H new ATOM 0 HG3 LYS A 23 -5.916 2.376 9.669 1.00 2.16 H new ATOM 0 HD2 LYS A 23 -5.854 0.246 10.698 1.00 3.70 H new ATOM 0 HD3 LYS A 23 -5.187 1.308 11.922 1.00 3.70 H new ATOM 0 HE2 LYS A 23 -7.541 1.498 12.915 1.00 4.13 H new ATOM 0 HE3 LYS A 23 -8.052 0.258 11.787 1.00 4.13 H new ATOM 0 HZ1 LYS A 23 -7.480 -0.674 13.916 1.00 5.39 H new ATOM 0 HZ2 LYS A 23 -6.406 -1.234 12.726 1.00 5.39 H new ATOM 0 HZ3 LYS A 23 -5.911 -0.032 13.818 1.00 5.39 H new ATOM 361 N LEU A 24 -3.488 3.080 11.450 1.00 0.52 N ATOM 362 CA LEU A 24 -2.316 2.557 12.125 1.00 0.56 C ATOM 363 C LEU A 24 -1.301 3.671 12.405 1.00 0.57 C ATOM 364 O LEU A 24 -0.924 3.877 13.553 1.00 0.80 O ATOM 365 CB LEU A 24 -1.687 1.432 11.309 1.00 0.62 C ATOM 366 CG LEU A 24 -2.251 0.033 11.596 1.00 0.78 C ATOM 367 CD1 LEU A 24 -1.651 -0.955 10.591 1.00 0.90 C ATOM 368 CD2 LEU A 24 -1.912 -0.447 13.018 1.00 0.94 C ATOM 0 H LEU A 24 -3.755 2.577 10.604 1.00 0.52 H new ATOM 0 HA LEU A 24 -2.629 2.146 13.085 1.00 0.56 H new ATOM 0 HB2 LEU A 24 -1.821 1.652 10.250 1.00 0.62 H new ATOM 0 HB3 LEU A 24 -0.614 1.421 11.499 1.00 0.62 H new ATOM 0 HG LEU A 24 -3.336 0.084 11.506 1.00 0.78 H new ATOM 0 HD11 LEU A 24 -2.043 -1.953 10.784 1.00 0.90 H new ATOM 0 HD12 LEU A 24 -1.916 -0.650 9.579 1.00 0.90 H new ATOM 0 HD13 LEU A 24 -0.566 -0.965 10.695 1.00 0.90 H new ATOM 0 HD21 LEU A 24 -2.331 -1.441 13.176 1.00 0.94 H new ATOM 0 HD22 LEU A 24 -0.830 -0.486 13.141 1.00 0.94 H new ATOM 0 HD23 LEU A 24 -2.335 0.245 13.746 1.00 0.94 H new ATOM 380 N SER A 25 -0.869 4.409 11.388 1.00 0.64 N ATOM 381 CA SER A 25 0.094 5.481 11.554 1.00 0.72 C ATOM 382 C SER A 25 -0.408 6.572 12.504 1.00 0.80 C ATOM 383 O SER A 25 0.408 7.209 13.168 1.00 1.02 O ATOM 384 CB SER A 25 0.475 6.066 10.193 1.00 0.93 C ATOM 385 OG SER A 25 1.163 5.088 9.436 1.00 2.05 O ATOM 0 H SER A 25 -1.180 4.277 10.426 1.00 0.64 H new ATOM 0 HA SER A 25 0.985 5.054 12.014 1.00 0.72 H new ATOM 0 HB2 SER A 25 -0.419 6.390 9.661 1.00 0.93 H new ATOM 0 HB3 SER A 25 1.103 6.947 10.327 1.00 0.93 H new ATOM 0 HG SER A 25 1.264 4.272 9.970 1.00 2.05 H new ATOM 391 N ASN A 26 -1.715 6.820 12.554 1.00 0.93 N ATOM 392 CA ASN A 26 -2.331 7.834 13.408 1.00 1.32 C ATOM 393 C ASN A 26 -2.339 7.354 14.864 1.00 1.40 C ATOM 394 O ASN A 26 -1.948 8.082 15.775 1.00 1.75 O ATOM 395 CB ASN A 26 -3.751 8.108 12.882 1.00 1.60 C ATOM 396 CG ASN A 26 -4.570 9.082 13.727 1.00 1.67 C ATOM 397 OD1 ASN A 26 -4.277 9.345 14.890 1.00 2.92 O ATOM 398 ND2 ASN A 26 -5.651 9.605 13.165 1.00 2.36 N ATOM 0 H ASN A 26 -2.392 6.309 11.988 1.00 0.93 H new ATOM 0 HA ASN A 26 -1.763 8.764 13.381 1.00 1.32 H new ATOM 0 HB2 ASN A 26 -3.678 8.501 11.868 1.00 1.60 H new ATOM 0 HB3 ASN A 26 -4.289 7.162 12.819 1.00 1.60 H new ATOM 0 HD21 ASN A 26 -6.250 10.234 13.700 1.00 2.36 H new ATOM 0 HD22 ASN A 26 -5.883 9.379 12.198 1.00 2.36 H new ATOM 405 N GLU A 27 -2.801 6.127 15.080 1.00 1.34 N ATOM 406 CA GLU A 27 -2.993 5.490 16.372 1.00 1.66 C ATOM 407 C GLU A 27 -1.678 4.961 16.948 1.00 1.62 C ATOM 408 O GLU A 27 -1.599 4.717 18.151 1.00 1.93 O ATOM 409 CB GLU A 27 -4.017 4.356 16.214 1.00 1.90 C ATOM 410 CG GLU A 27 -5.447 4.887 15.995 1.00 3.22 C ATOM 411 CD GLU A 27 -5.982 5.655 17.192 1.00 4.39 C ATOM 412 OE1 GLU A 27 -5.507 5.383 18.317 1.00 4.58 O ATOM 413 OE2 GLU A 27 -6.853 6.531 16.998 1.00 5.89 O ATOM 0 H GLU A 27 -3.067 5.516 14.308 1.00 1.34 H new ATOM 0 HA GLU A 27 -3.366 6.231 17.079 1.00 1.66 H new ATOM 0 HB2 GLU A 27 -3.732 3.727 15.371 1.00 1.90 H new ATOM 0 HB3 GLU A 27 -3.998 3.725 17.103 1.00 1.90 H new ATOM 0 HG2 GLU A 27 -5.458 5.536 15.119 1.00 3.22 H new ATOM 0 HG3 GLU A 27 -6.111 4.050 15.780 1.00 3.22 H new ATOM 420 N ARG A 28 -0.664 4.746 16.115 1.00 1.39 N ATOM 421 CA ARG A 28 0.719 4.679 16.553 1.00 1.57 C ATOM 422 C ARG A 28 1.304 6.087 16.467 1.00 1.74 C ATOM 423 O ARG A 28 0.599 7.038 16.128 1.00 1.94 O ATOM 424 CB ARG A 28 1.524 3.695 15.692 1.00 1.41 C ATOM 425 CG ARG A 28 1.015 2.264 15.795 1.00 1.61 C ATOM 426 CD ARG A 28 2.267 1.388 15.710 1.00 1.84 C ATOM 427 NE ARG A 28 1.959 -0.014 15.466 1.00 1.87 N ATOM 428 CZ ARG A 28 1.389 -0.853 16.341 1.00 3.02 C ATOM 429 NH1 ARG A 28 0.926 -0.400 17.505 1.00 4.08 N ATOM 430 NH2 ARG A 28 1.289 -2.137 16.019 1.00 3.92 N ATOM 0 H ARG A 28 -0.784 4.613 15.111 1.00 1.39 H new ATOM 0 HA ARG A 28 0.769 4.314 17.579 1.00 1.57 H new ATOM 0 HB2 ARG A 28 1.485 4.015 14.651 1.00 1.41 H new ATOM 0 HB3 ARG A 28 2.570 3.726 15.996 1.00 1.41 H new ATOM 0 HG2 ARG A 28 0.483 2.101 16.732 1.00 1.61 H new ATOM 0 HG3 ARG A 28 0.318 2.035 14.989 1.00 1.61 H new ATOM 0 HD2 ARG A 28 2.910 1.758 14.912 1.00 1.84 H new ATOM 0 HD3 ARG A 28 2.830 1.475 16.639 1.00 1.84 H new ATOM 0 HE ARG A 28 2.198 -0.390 14.549 1.00 1.87 H new ATOM 0 HH11 ARG A 28 1.004 0.591 17.734 1.00 4.08 H new ATOM 0 HH12 ARG A 28 0.493 -1.044 18.167 1.00 4.08 H new ATOM 0 HH21 ARG A 28 1.643 -2.467 15.121 1.00 3.92 H new ATOM 0 HH22 ARG A 28 0.859 -2.794 16.670 1.00 3.92 H new ATOM 444 N ASP A 29 2.599 6.221 16.727 1.00 1.82 N ATOM 445 CA ASP A 29 3.386 7.380 16.351 1.00 2.08 C ATOM 446 C ASP A 29 4.800 6.852 16.296 1.00 1.33 C ATOM 447 O ASP A 29 5.589 7.020 17.222 1.00 1.79 O ATOM 448 CB ASP A 29 3.265 8.573 17.302 1.00 3.12 C ATOM 449 CG ASP A 29 3.871 9.785 16.616 1.00 4.45 C ATOM 450 OD1 ASP A 29 5.009 9.681 16.109 1.00 4.96 O ATOM 451 OD2 ASP A 29 3.155 10.805 16.504 1.00 5.80 O ATOM 0 H ASP A 29 3.140 5.508 17.217 1.00 1.82 H new ATOM 0 HA ASP A 29 3.034 7.793 15.406 1.00 2.08 H new ATOM 0 HB2 ASP A 29 2.220 8.758 17.549 1.00 3.12 H new ATOM 0 HB3 ASP A 29 3.783 8.367 18.239 1.00 3.12 H new ATOM 456 N ASP A 30 5.054 6.060 15.272 1.00 1.22 N ATOM 457 CA ASP A 30 6.328 5.460 14.972 1.00 1.25 C ATOM 458 C ASP A 30 6.427 5.486 13.461 1.00 1.18 C ATOM 459 O ASP A 30 7.055 6.387 12.909 1.00 1.52 O ATOM 460 CB ASP A 30 6.411 4.040 15.539 1.00 1.94 C ATOM 461 CG ASP A 30 7.697 3.403 15.074 1.00 2.20 C ATOM 462 OD1 ASP A 30 8.740 3.728 15.679 1.00 3.04 O ATOM 463 OD2 ASP A 30 7.656 2.607 14.117 1.00 2.77 O ATOM 0 H ASP A 30 4.335 5.808 14.594 1.00 1.22 H new ATOM 0 HA ASP A 30 7.160 5.997 15.428 1.00 1.25 H new ATOM 0 HB2 ASP A 30 6.376 4.066 16.628 1.00 1.94 H new ATOM 0 HB3 ASP A 30 5.557 3.451 15.206 1.00 1.94 H new ATOM 468 N PHE A 31 5.714 4.579 12.797 1.00 0.90 N ATOM 469 CA PHE A 31 5.856 4.363 11.391 1.00 0.74 C ATOM 470 C PHE A 31 5.007 5.377 10.631 1.00 0.78 C ATOM 471 O PHE A 31 3.805 5.525 10.865 1.00 1.21 O ATOM 472 CB PHE A 31 5.534 2.893 11.109 1.00 0.68 C ATOM 473 CG PHE A 31 4.085 2.482 10.901 1.00 0.71 C ATOM 474 CD1 PHE A 31 3.459 2.754 9.671 1.00 1.48 C ATOM 475 CD2 PHE A 31 3.469 1.609 11.817 1.00 2.13 C ATOM 476 CE1 PHE A 31 2.226 2.161 9.359 1.00 1.65 C ATOM 477 CE2 PHE A 31 2.247 0.994 11.490 1.00 2.59 C ATOM 478 CZ PHE A 31 1.652 1.235 10.240 1.00 1.80 C ATOM 0 H PHE A 31 5.020 3.977 13.240 1.00 0.90 H new ATOM 0 HA PHE A 31 6.873 4.532 11.038 1.00 0.74 H new ATOM 0 HB2 PHE A 31 6.090 2.599 10.219 1.00 0.68 H new ATOM 0 HB3 PHE A 31 5.927 2.305 11.939 1.00 0.68 H new ATOM 0 HD1 PHE A 31 3.929 3.422 8.964 1.00 1.48 H new ATOM 0 HD2 PHE A 31 3.935 1.411 12.771 1.00 2.13 H new ATOM 0 HE1 PHE A 31 1.720 2.418 8.440 1.00 1.65 H new ATOM 0 HE2 PHE A 31 1.766 0.337 12.199 1.00 2.59 H new ATOM 0 HZ PHE A 31 0.753 0.707 9.959 1.00 1.80 H new ATOM 488 N GLN A 32 5.664 6.123 9.753 1.00 0.71 N ATOM 489 CA GLN A 32 5.045 7.155 8.945 1.00 0.77 C ATOM 490 C GLN A 32 4.439 6.473 7.720 1.00 0.58 C ATOM 491 O GLN A 32 4.727 5.303 7.445 1.00 0.66 O ATOM 492 CB GLN A 32 6.146 8.155 8.570 1.00 1.01 C ATOM 493 CG GLN A 32 6.693 8.874 9.822 1.00 1.43 C ATOM 494 CD GLN A 32 6.115 10.257 10.110 1.00 2.09 C ATOM 495 OE1 GLN A 32 6.759 11.057 10.784 1.00 3.28 O ATOM 496 NE2 GLN A 32 4.929 10.597 9.632 1.00 3.17 N ATOM 0 H GLN A 32 6.664 6.022 9.582 1.00 0.71 H new ATOM 0 HA GLN A 32 4.251 7.692 9.464 1.00 0.77 H new ATOM 0 HB2 GLN A 32 6.958 7.634 8.062 1.00 1.01 H new ATOM 0 HB3 GLN A 32 5.751 8.890 7.868 1.00 1.01 H new ATOM 0 HG2 GLN A 32 6.511 8.239 10.689 1.00 1.43 H new ATOM 0 HG3 GLN A 32 7.774 8.969 9.718 1.00 1.43 H new ATOM 0 HE21 GLN A 32 4.395 9.932 9.072 1.00 3.17 H new ATOM 0 HE22 GLN A 32 4.549 11.524 9.823 1.00 3.17 H new ATOM 505 N TYR A 33 3.608 7.186 6.964 1.00 0.66 N ATOM 506 CA TYR A 33 3.072 6.656 5.722 1.00 0.56 C ATOM 507 C TYR A 33 3.025 7.759 4.673 1.00 0.55 C ATOM 508 O TYR A 33 2.907 8.928 5.036 1.00 0.69 O ATOM 509 CB TYR A 33 1.717 5.960 5.969 1.00 0.73 C ATOM 510 CG TYR A 33 0.411 6.670 5.635 1.00 0.65 C ATOM 511 CD1 TYR A 33 0.144 8.001 6.010 1.00 1.87 C ATOM 512 CD2 TYR A 33 -0.612 5.916 5.034 1.00 1.80 C ATOM 513 CE1 TYR A 33 -1.069 8.606 5.625 1.00 1.82 C ATOM 514 CE2 TYR A 33 -1.823 6.509 4.661 1.00 1.90 C ATOM 515 CZ TYR A 33 -2.047 7.859 4.944 1.00 0.79 C ATOM 516 OH TYR A 33 -3.203 8.433 4.514 1.00 1.04 O ATOM 0 H TYR A 33 3.294 8.129 7.192 1.00 0.66 H new ATOM 0 HA TYR A 33 3.728 5.881 5.326 1.00 0.56 H new ATOM 0 HB2 TYR A 33 1.728 5.026 5.408 1.00 0.73 H new ATOM 0 HB3 TYR A 33 1.679 5.696 7.026 1.00 0.73 H new ATOM 0 HD1 TYR A 33 0.866 8.556 6.590 1.00 1.87 H new ATOM 0 HD2 TYR A 33 -0.461 4.861 4.857 1.00 1.80 H new ATOM 0 HE1 TYR A 33 -1.248 9.646 5.853 1.00 1.82 H new ATOM 0 HE2 TYR A 33 -2.580 5.927 4.157 1.00 1.90 H new ATOM 0 HH TYR A 33 -3.042 9.378 4.309 1.00 1.04 H new ATOM 526 N GLN A 34 3.146 7.423 3.391 1.00 0.63 N ATOM 527 CA GLN A 34 3.110 8.424 2.337 1.00 0.61 C ATOM 528 C GLN A 34 2.533 7.815 1.073 1.00 0.62 C ATOM 529 O GLN A 34 2.912 6.732 0.635 1.00 0.93 O ATOM 530 CB GLN A 34 4.488 9.051 2.147 1.00 0.76 C ATOM 531 CG GLN A 34 4.601 10.094 1.024 1.00 1.34 C ATOM 532 CD GLN A 34 4.932 9.492 -0.339 1.00 2.11 C ATOM 533 OE1 GLN A 34 5.207 8.305 -0.466 1.00 3.31 O ATOM 534 NE2 GLN A 34 4.955 10.300 -1.387 1.00 2.81 N ATOM 0 H GLN A 34 3.270 6.466 3.061 1.00 0.63 H new ATOM 0 HA GLN A 34 2.449 9.244 2.618 1.00 0.61 H new ATOM 0 HB2 GLN A 34 4.784 9.521 3.085 1.00 0.76 H new ATOM 0 HB3 GLN A 34 5.205 8.254 1.950 1.00 0.76 H new ATOM 0 HG2 GLN A 34 3.661 10.641 0.952 1.00 1.34 H new ATOM 0 HG3 GLN A 34 5.371 10.818 1.289 1.00 1.34 H new ATOM 0 HE21 GLN A 34 4.725 11.287 -1.275 1.00 2.81 H new ATOM 0 HE22 GLN A 34 5.203 9.935 -2.307 1.00 2.81 H new ATOM 543 N TYR A 35 1.557 8.515 0.524 1.00 0.63 N ATOM 544 CA TYR A 35 0.794 8.037 -0.613 1.00 0.63 C ATOM 545 C TYR A 35 1.435 8.550 -1.900 1.00 0.72 C ATOM 546 O TYR A 35 1.857 9.706 -1.980 1.00 0.86 O ATOM 547 CB TYR A 35 -0.691 8.394 -0.460 1.00 0.75 C ATOM 548 CG TYR A 35 -1.633 7.507 -1.258 1.00 0.86 C ATOM 549 CD1 TYR A 35 -1.617 7.563 -2.665 1.00 1.96 C ATOM 550 CD2 TYR A 35 -2.523 6.637 -0.617 1.00 2.16 C ATOM 551 CE1 TYR A 35 -2.412 6.686 -3.422 1.00 2.08 C ATOM 552 CE2 TYR A 35 -3.399 5.848 -1.381 1.00 2.52 C ATOM 553 CZ TYR A 35 -3.319 5.839 -2.776 1.00 1.73 C ATOM 554 OH TYR A 35 -4.076 4.965 -3.495 1.00 2.43 O ATOM 0 H TYR A 35 1.270 9.436 0.857 1.00 0.63 H new ATOM 0 HA TYR A 35 0.820 6.948 -0.662 1.00 0.63 H new ATOM 0 HB2 TYR A 35 -0.960 8.334 0.595 1.00 0.75 H new ATOM 0 HB3 TYR A 35 -0.837 9.429 -0.768 1.00 0.75 H new ATOM 0 HD1 TYR A 35 -0.989 8.285 -3.166 1.00 1.96 H new ATOM 0 HD2 TYR A 35 -2.536 6.573 0.461 1.00 2.16 H new ATOM 0 HE1 TYR A 35 -2.323 6.666 -4.498 1.00 2.08 H new ATOM 0 HE2 TYR A 35 -4.142 5.242 -0.885 1.00 2.52 H new ATOM 0 HH TYR A 35 -4.884 4.739 -2.989 1.00 2.43 H new ATOM 564 N VAL A 36 1.511 7.661 -2.882 1.00 0.78 N ATOM 565 CA VAL A 36 2.034 7.852 -4.217 1.00 0.91 C ATOM 566 C VAL A 36 0.888 7.526 -5.180 1.00 0.96 C ATOM 567 O VAL A 36 0.642 6.370 -5.534 1.00 1.21 O ATOM 568 CB VAL A 36 3.260 6.943 -4.410 1.00 0.91 C ATOM 569 CG1 VAL A 36 3.813 7.090 -5.834 1.00 1.02 C ATOM 570 CG2 VAL A 36 4.372 7.312 -3.422 1.00 0.99 C ATOM 0 H VAL A 36 1.178 6.707 -2.746 1.00 0.78 H new ATOM 0 HA VAL A 36 2.375 8.871 -4.401 1.00 0.91 H new ATOM 0 HB VAL A 36 2.940 5.916 -4.235 1.00 0.91 H new ATOM 0 HG11 VAL A 36 4.680 6.441 -5.956 1.00 1.02 H new ATOM 0 HG12 VAL A 36 3.044 6.808 -6.554 1.00 1.02 H new ATOM 0 HG13 VAL A 36 4.108 8.125 -6.005 1.00 1.02 H new ATOM 0 HG21 VAL A 36 5.229 6.656 -3.577 1.00 0.99 H new ATOM 0 HG22 VAL A 36 4.673 8.347 -3.583 1.00 0.99 H new ATOM 0 HG23 VAL A 36 4.006 7.196 -2.402 1.00 0.99 H new ATOM 580 N ASP A 37 0.152 8.557 -5.591 1.00 1.10 N ATOM 581 CA ASP A 37 -0.902 8.414 -6.576 1.00 1.24 C ATOM 582 C ASP A 37 -0.231 8.259 -7.922 1.00 1.13 C ATOM 583 O ASP A 37 0.168 9.257 -8.516 1.00 1.33 O ATOM 584 CB ASP A 37 -1.910 9.574 -6.593 1.00 1.57 C ATOM 585 CG ASP A 37 -2.755 9.694 -5.346 1.00 2.18 C ATOM 586 OD1 ASP A 37 -2.286 10.262 -4.343 1.00 3.07 O ATOM 587 OD2 ASP A 37 -3.948 9.326 -5.429 1.00 2.71 O ATOM 0 H ASP A 37 0.274 9.510 -5.248 1.00 1.10 H new ATOM 0 HA ASP A 37 -1.501 7.541 -6.318 1.00 1.24 H new ATOM 0 HB2 ASP A 37 -1.367 10.508 -6.739 1.00 1.57 H new ATOM 0 HB3 ASP A 37 -2.570 9.452 -7.452 1.00 1.57 H new ATOM 592 N ILE A 38 -0.109 7.035 -8.428 1.00 1.01 N ATOM 593 CA ILE A 38 0.651 6.790 -9.638 1.00 0.92 C ATOM 594 C ILE A 38 0.090 7.599 -10.809 1.00 1.02 C ATOM 595 O ILE A 38 0.842 8.041 -11.671 1.00 0.97 O ATOM 596 CB ILE A 38 0.757 5.288 -9.927 1.00 1.17 C ATOM 597 CG1 ILE A 38 -0.560 4.656 -10.411 1.00 1.60 C ATOM 598 CG2 ILE A 38 1.392 4.560 -8.738 1.00 1.28 C ATOM 599 CD1 ILE A 38 -0.375 3.195 -10.830 1.00 2.26 C ATOM 0 H ILE A 38 -0.528 6.202 -8.015 1.00 1.01 H new ATOM 0 HA ILE A 38 1.672 7.140 -9.490 1.00 0.92 H new ATOM 0 HB ILE A 38 1.426 5.165 -10.779 1.00 1.17 H new ATOM 0 HG12 ILE A 38 -1.304 4.714 -9.616 1.00 1.60 H new ATOM 0 HG13 ILE A 38 -0.949 5.228 -11.253 1.00 1.60 H new ATOM 0 HG21 ILE A 38 1.461 3.495 -8.958 1.00 1.28 H new ATOM 0 HG22 ILE A 38 2.391 4.958 -8.559 1.00 1.28 H new ATOM 0 HG23 ILE A 38 0.777 4.708 -7.850 1.00 1.28 H new ATOM 0 HD11 ILE A 38 -1.330 2.789 -11.164 1.00 2.26 H new ATOM 0 HD12 ILE A 38 0.348 3.139 -11.643 1.00 2.26 H new ATOM 0 HD13 ILE A 38 -0.012 2.616 -9.981 1.00 2.26 H new ATOM 611 N ARG A 39 -1.221 7.858 -10.813 1.00 1.38 N ATOM 612 CA ARG A 39 -1.843 8.643 -11.870 1.00 1.61 C ATOM 613 C ARG A 39 -1.506 10.122 -11.732 1.00 1.67 C ATOM 614 O ARG A 39 -1.473 10.849 -12.722 1.00 1.96 O ATOM 615 CB ARG A 39 -3.357 8.370 -11.915 1.00 2.15 C ATOM 616 CG ARG A 39 -4.222 9.477 -12.548 1.00 2.97 C ATOM 617 CD ARG A 39 -4.575 10.647 -11.605 1.00 3.31 C ATOM 618 NE ARG A 39 -3.887 11.895 -11.979 1.00 5.06 N ATOM 619 CZ ARG A 39 -4.038 13.078 -11.359 1.00 6.39 C ATOM 620 NH1 ARG A 39 -4.951 13.228 -10.399 1.00 6.18 N ATOM 621 NH2 ARG A 39 -3.248 14.102 -11.672 1.00 8.36 N ATOM 0 H ARG A 39 -1.867 7.533 -10.094 1.00 1.38 H new ATOM 0 HA ARG A 39 -1.434 8.332 -12.831 1.00 1.61 H new ATOM 0 HB2 ARG A 39 -3.524 7.445 -12.467 1.00 2.15 H new ATOM 0 HB3 ARG A 39 -3.706 8.200 -10.897 1.00 2.15 H new ATOM 0 HG2 ARG A 39 -3.697 9.875 -13.416 1.00 2.97 H new ATOM 0 HG3 ARG A 39 -5.148 9.031 -12.912 1.00 2.97 H new ATOM 0 HD2 ARG A 39 -5.653 10.810 -11.620 1.00 3.31 H new ATOM 0 HD3 ARG A 39 -4.308 10.380 -10.583 1.00 3.31 H new ATOM 0 HE ARG A 39 -3.245 11.858 -12.771 1.00 5.06 H new ATOM 0 HH11 ARG A 39 -5.542 12.441 -10.130 1.00 6.18 H new ATOM 0 HH12 ARG A 39 -5.059 14.129 -9.934 1.00 6.18 H new ATOM 0 HH21 ARG A 39 -2.526 13.990 -12.384 1.00 8.36 H new ATOM 0 HH22 ARG A 39 -3.364 14.999 -11.200 1.00 8.36 H new ATOM 635 N ALA A 40 -1.271 10.594 -10.516 1.00 1.98 N ATOM 636 CA ALA A 40 -0.751 11.940 -10.331 1.00 2.22 C ATOM 637 C ALA A 40 0.678 11.954 -10.853 1.00 2.08 C ATOM 638 O ALA A 40 1.024 12.712 -11.760 1.00 2.26 O ATOM 639 CB ALA A 40 -0.843 12.374 -8.867 1.00 2.40 C ATOM 0 H ALA A 40 -1.430 10.073 -9.654 1.00 1.98 H new ATOM 0 HA ALA A 40 -1.347 12.663 -10.888 1.00 2.22 H new ATOM 0 HB1 ALA A 40 -0.447 13.384 -8.761 1.00 2.40 H new ATOM 0 HB2 ALA A 40 -1.885 12.358 -8.547 1.00 2.40 H new ATOM 0 HB3 ALA A 40 -0.263 11.690 -8.248 1.00 2.40 H new ATOM 645 N GLU A 41 1.472 11.038 -10.319 1.00 1.85 N ATOM 646 CA GLU A 41 2.912 11.089 -10.346 1.00 2.09 C ATOM 647 C GLU A 41 3.376 10.762 -11.768 1.00 1.95 C ATOM 648 O GLU A 41 3.994 11.617 -12.406 1.00 2.65 O ATOM 649 CB GLU A 41 3.381 10.101 -9.263 1.00 2.16 C ATOM 650 CG GLU A 41 4.835 9.651 -9.337 1.00 1.50 C ATOM 651 CD GLU A 41 5.864 10.722 -9.088 1.00 2.24 C ATOM 652 OE1 GLU A 41 5.496 11.786 -8.548 1.00 3.29 O ATOM 653 OE2 GLU A 41 7.048 10.419 -9.340 1.00 2.77 O ATOM 0 H GLU A 41 1.111 10.213 -9.840 1.00 1.85 H new ATOM 0 HA GLU A 41 3.341 12.065 -10.120 1.00 2.09 H new ATOM 0 HB2 GLU A 41 3.215 10.559 -8.288 1.00 2.16 H new ATOM 0 HB3 GLU A 41 2.747 9.216 -9.311 1.00 2.16 H new ATOM 0 HG2 GLU A 41 4.986 8.852 -8.611 1.00 1.50 H new ATOM 0 HG3 GLU A 41 5.014 9.223 -10.324 1.00 1.50 H new ATOM 660 N GLY A 42 3.047 9.584 -12.295 1.00 1.38 N ATOM 661 CA GLY A 42 3.457 9.207 -13.639 1.00 1.57 C ATOM 662 C GLY A 42 3.504 7.700 -13.895 1.00 1.29 C ATOM 663 O GLY A 42 3.575 7.287 -15.052 1.00 1.45 O ATOM 0 H GLY A 42 2.497 8.876 -11.808 1.00 1.38 H new ATOM 0 HA2 GLY A 42 2.771 9.662 -14.354 1.00 1.57 H new ATOM 0 HA3 GLY A 42 4.444 9.626 -13.834 1.00 1.57 H new ATOM 667 N ILE A 43 3.491 6.868 -12.854 1.00 1.25 N ATOM 668 CA ILE A 43 3.811 5.452 -12.986 1.00 1.09 C ATOM 669 C ILE A 43 2.545 4.717 -13.442 1.00 1.11 C ATOM 670 O ILE A 43 1.433 5.124 -13.102 1.00 1.24 O ATOM 671 CB ILE A 43 4.358 4.922 -11.639 1.00 1.06 C ATOM 672 CG1 ILE A 43 5.790 5.401 -11.350 1.00 1.29 C ATOM 673 CG2 ILE A 43 4.417 3.394 -11.583 1.00 1.19 C ATOM 674 CD1 ILE A 43 5.863 6.869 -10.952 1.00 1.84 C ATOM 0 H ILE A 43 3.260 7.156 -11.903 1.00 1.25 H new ATOM 0 HA ILE A 43 4.588 5.284 -13.732 1.00 1.09 H new ATOM 0 HB ILE A 43 3.656 5.314 -10.903 1.00 1.06 H new ATOM 0 HG12 ILE A 43 6.215 4.793 -10.551 1.00 1.29 H new ATOM 0 HG13 ILE A 43 6.406 5.240 -12.235 1.00 1.29 H new ATOM 0 HG21 ILE A 43 4.808 3.080 -10.615 1.00 1.19 H new ATOM 0 HG22 ILE A 43 3.415 2.986 -11.719 1.00 1.19 H new ATOM 0 HG23 ILE A 43 5.069 3.026 -12.375 1.00 1.19 H new ATOM 0 HD11 ILE A 43 6.901 7.143 -10.762 1.00 1.84 H new ATOM 0 HD12 ILE A 43 5.467 7.485 -11.759 1.00 1.84 H new ATOM 0 HD13 ILE A 43 5.274 7.031 -10.049 1.00 1.84 H new ATOM 686 N THR A 44 2.689 3.658 -14.236 1.00 1.05 N ATOM 687 CA THR A 44 1.582 2.842 -14.719 1.00 1.12 C ATOM 688 C THR A 44 1.455 1.557 -13.888 1.00 1.00 C ATOM 689 O THR A 44 2.385 1.173 -13.176 1.00 0.93 O ATOM 690 CB THR A 44 1.805 2.563 -16.209 1.00 1.22 C ATOM 691 OG1 THR A 44 3.095 2.024 -16.436 1.00 1.27 O ATOM 692 CG2 THR A 44 1.644 3.854 -17.019 1.00 1.50 C ATOM 0 H THR A 44 3.599 3.338 -14.567 1.00 1.05 H new ATOM 0 HA THR A 44 0.636 3.370 -14.604 1.00 1.12 H new ATOM 0 HB THR A 44 1.059 1.836 -16.529 1.00 1.22 H new ATOM 0 HG1 THR A 44 3.214 1.852 -17.393 1.00 1.27 H new ATOM 0 HG21 THR A 44 1.805 3.643 -18.076 1.00 1.50 H new ATOM 0 HG22 THR A 44 0.638 4.250 -16.877 1.00 1.50 H new ATOM 0 HG23 THR A 44 2.374 4.589 -16.681 1.00 1.50 H new ATOM 700 N LYS A 45 0.307 0.873 -13.958 1.00 1.11 N ATOM 701 CA LYS A 45 0.110 -0.373 -13.246 1.00 1.12 C ATOM 702 C LYS A 45 1.105 -1.412 -13.755 1.00 0.97 C ATOM 703 O LYS A 45 1.617 -2.210 -12.977 1.00 0.88 O ATOM 704 CB LYS A 45 -1.338 -0.848 -13.429 1.00 1.37 C ATOM 705 CG LYS A 45 -1.707 -1.794 -12.283 1.00 1.53 C ATOM 706 CD LYS A 45 -3.205 -2.117 -12.168 1.00 2.12 C ATOM 707 CE LYS A 45 -3.737 -3.236 -13.081 1.00 2.45 C ATOM 708 NZ LYS A 45 -3.510 -2.997 -14.519 1.00 3.14 N ATOM 0 H LYS A 45 -0.498 1.173 -14.507 1.00 1.11 H new ATOM 0 HA LYS A 45 0.285 -0.226 -12.180 1.00 1.12 H new ATOM 0 HB2 LYS A 45 -2.014 0.007 -13.443 1.00 1.37 H new ATOM 0 HB3 LYS A 45 -1.448 -1.357 -14.386 1.00 1.37 H new ATOM 0 HG2 LYS A 45 -1.158 -2.727 -12.410 1.00 1.53 H new ATOM 0 HG3 LYS A 45 -1.372 -1.352 -11.344 1.00 1.53 H new ATOM 0 HD2 LYS A 45 -3.417 -2.390 -11.134 1.00 2.12 H new ATOM 0 HD3 LYS A 45 -3.768 -1.208 -12.379 1.00 2.12 H new ATOM 0 HE2 LYS A 45 -3.262 -4.176 -12.800 1.00 2.45 H new ATOM 0 HE3 LYS A 45 -4.807 -3.355 -12.907 1.00 2.45 H new ATOM 0 HZ1 LYS A 45 -4.128 -3.620 -15.076 1.00 3.14 H new ATOM 0 HZ2 LYS A 45 -3.725 -2.005 -14.744 1.00 3.14 H new ATOM 0 HZ3 LYS A 45 -2.516 -3.197 -14.752 1.00 3.14 H new ATOM 722 N GLU A 46 1.362 -1.396 -15.062 1.00 1.04 N ATOM 723 CA GLU A 46 2.349 -2.261 -15.691 1.00 1.01 C ATOM 724 C GLU A 46 3.691 -2.099 -14.961 1.00 0.83 C ATOM 725 O GLU A 46 4.249 -3.079 -14.470 1.00 0.79 O ATOM 726 CB GLU A 46 2.427 -1.922 -17.188 1.00 1.21 C ATOM 727 CG GLU A 46 3.644 -2.524 -17.900 1.00 1.75 C ATOM 728 CD GLU A 46 3.552 -2.287 -19.389 1.00 1.78 C ATOM 729 OE1 GLU A 46 3.688 -1.114 -19.789 1.00 2.75 O ATOM 730 OE2 GLU A 46 3.254 -3.247 -20.128 1.00 2.17 O ATOM 0 H GLU A 46 0.885 -0.776 -15.716 1.00 1.04 H new ATOM 0 HA GLU A 46 2.068 -3.311 -15.615 1.00 1.01 H new ATOM 0 HB2 GLU A 46 1.520 -2.276 -17.678 1.00 1.21 H new ATOM 0 HB3 GLU A 46 2.450 -0.838 -17.304 1.00 1.21 H new ATOM 0 HG2 GLU A 46 4.559 -2.078 -17.510 1.00 1.75 H new ATOM 0 HG3 GLU A 46 3.699 -3.594 -17.698 1.00 1.75 H new ATOM 737 N ASP A 47 4.196 -0.866 -14.857 1.00 0.81 N ATOM 738 CA ASP A 47 5.508 -0.629 -14.257 1.00 0.76 C ATOM 739 C ASP A 47 5.473 -1.111 -12.816 1.00 0.72 C ATOM 740 O ASP A 47 6.341 -1.858 -12.377 1.00 0.73 O ATOM 741 CB ASP A 47 5.845 0.859 -14.238 1.00 0.94 C ATOM 742 CG ASP A 47 7.176 1.131 -13.547 1.00 1.12 C ATOM 743 OD1 ASP A 47 7.377 0.804 -12.360 1.00 1.73 O ATOM 744 OD2 ASP A 47 8.053 1.693 -14.230 1.00 1.88 O ATOM 0 H ASP A 47 3.719 -0.024 -15.178 1.00 0.81 H new ATOM 0 HA ASP A 47 6.256 -1.160 -14.846 1.00 0.76 H new ATOM 0 HB2 ASP A 47 5.883 1.236 -15.260 1.00 0.94 H new ATOM 0 HB3 ASP A 47 5.052 1.404 -13.726 1.00 0.94 H new ATOM 749 N LEU A 48 4.447 -0.695 -12.076 1.00 0.78 N ATOM 750 CA LEU A 48 4.217 -1.179 -10.734 1.00 0.81 C ATOM 751 C LEU A 48 4.375 -2.699 -10.670 1.00 0.72 C ATOM 752 O LEU A 48 5.003 -3.204 -9.745 1.00 0.73 O ATOM 753 CB LEU A 48 2.814 -0.776 -10.272 1.00 0.90 C ATOM 754 CG LEU A 48 2.633 0.580 -9.578 1.00 1.00 C ATOM 755 CD1 LEU A 48 1.298 0.524 -8.821 1.00 1.46 C ATOM 756 CD2 LEU A 48 3.753 0.928 -8.595 1.00 1.68 C ATOM 0 H LEU A 48 3.758 -0.014 -12.397 1.00 0.78 H new ATOM 0 HA LEU A 48 4.957 -0.731 -10.071 1.00 0.81 H new ATOM 0 HB2 LEU A 48 2.161 -0.792 -11.144 1.00 0.90 H new ATOM 0 HB3 LEU A 48 2.455 -1.548 -9.591 1.00 0.90 H new ATOM 0 HG LEU A 48 2.655 1.356 -10.343 1.00 1.00 H new ATOM 0 HD11 LEU A 48 1.129 1.472 -8.311 1.00 1.46 H new ATOM 0 HD12 LEU A 48 0.487 0.342 -9.526 1.00 1.46 H new ATOM 0 HD13 LEU A 48 1.329 -0.282 -8.088 1.00 1.46 H new ATOM 0 HD21 LEU A 48 3.553 1.901 -8.145 1.00 1.68 H new ATOM 0 HD22 LEU A 48 3.800 0.170 -7.813 1.00 1.68 H new ATOM 0 HD23 LEU A 48 4.705 0.962 -9.125 1.00 1.68 H new ATOM 768 N GLN A 49 3.814 -3.426 -11.631 1.00 0.77 N ATOM 769 CA GLN A 49 3.908 -4.865 -11.729 1.00 0.84 C ATOM 770 C GLN A 49 5.339 -5.336 -11.997 1.00 0.91 C ATOM 771 O GLN A 49 5.786 -6.316 -11.397 1.00 1.02 O ATOM 772 CB GLN A 49 2.826 -5.337 -12.714 1.00 0.91 C ATOM 773 CG GLN A 49 3.217 -6.140 -13.951 1.00 1.13 C ATOM 774 CD GLN A 49 1.984 -6.365 -14.831 1.00 1.39 C ATOM 775 OE1 GLN A 49 2.053 -6.268 -16.049 1.00 2.12 O ATOM 776 NE2 GLN A 49 0.820 -6.652 -14.253 1.00 1.17 N ATOM 0 H GLN A 49 3.266 -3.009 -12.383 1.00 0.77 H new ATOM 0 HA GLN A 49 3.696 -5.350 -10.776 1.00 0.84 H new ATOM 0 HB2 GLN A 49 2.114 -5.938 -12.149 1.00 0.91 H new ATOM 0 HB3 GLN A 49 2.293 -4.451 -13.058 1.00 0.91 H new ATOM 0 HG2 GLN A 49 3.985 -5.609 -14.513 1.00 1.13 H new ATOM 0 HG3 GLN A 49 3.644 -7.098 -13.655 1.00 1.13 H new ATOM 0 HE21 GLN A 49 0.761 -6.733 -13.238 1.00 1.17 H new ATOM 0 HE22 GLN A 49 -0.013 -6.791 -14.825 1.00 1.17 H new ATOM 785 N GLN A 50 6.079 -4.621 -12.845 1.00 0.89 N ATOM 786 CA GLN A 50 7.502 -4.855 -13.043 1.00 0.93 C ATOM 787 C GLN A 50 8.226 -4.733 -11.696 1.00 0.90 C ATOM 788 O GLN A 50 8.901 -5.665 -11.265 1.00 1.04 O ATOM 789 CB GLN A 50 8.058 -3.867 -14.083 1.00 0.94 C ATOM 790 CG GLN A 50 9.473 -4.213 -14.559 1.00 1.38 C ATOM 791 CD GLN A 50 9.443 -5.077 -15.813 1.00 2.00 C ATOM 792 OE1 GLN A 50 9.428 -4.546 -16.922 1.00 2.84 O ATOM 793 NE2 GLN A 50 9.435 -6.394 -15.675 1.00 3.11 N ATOM 0 H GLN A 50 5.703 -3.862 -13.414 1.00 0.89 H new ATOM 0 HA GLN A 50 7.666 -5.861 -13.428 1.00 0.93 H new ATOM 0 HB2 GLN A 50 7.389 -3.843 -14.944 1.00 0.94 H new ATOM 0 HB3 GLN A 50 8.062 -2.865 -13.655 1.00 0.94 H new ATOM 0 HG2 GLN A 50 10.025 -3.295 -14.761 1.00 1.38 H new ATOM 0 HG3 GLN A 50 10.007 -4.738 -13.767 1.00 1.38 H new ATOM 0 HE21 GLN A 50 9.448 -6.809 -14.743 1.00 3.11 H new ATOM 0 HE22 GLN A 50 9.416 -6.993 -16.500 1.00 3.11 H new ATOM 802 N LYS A 51 8.085 -3.594 -11.018 1.00 0.87 N ATOM 803 CA LYS A 51 8.794 -3.302 -9.780 1.00 1.07 C ATOM 804 C LYS A 51 8.414 -4.301 -8.695 1.00 1.13 C ATOM 805 O LYS A 51 9.264 -4.813 -7.966 1.00 1.32 O ATOM 806 CB LYS A 51 8.486 -1.868 -9.315 1.00 1.18 C ATOM 807 CG LYS A 51 9.733 -1.282 -8.637 1.00 1.75 C ATOM 808 CD LYS A 51 9.713 0.228 -8.383 1.00 1.88 C ATOM 809 CE LYS A 51 8.584 0.666 -7.447 1.00 1.51 C ATOM 810 NZ LYS A 51 7.333 0.928 -8.178 1.00 2.64 N ATOM 0 H LYS A 51 7.467 -2.841 -11.320 1.00 0.87 H new ATOM 0 HA LYS A 51 9.864 -3.388 -9.968 1.00 1.07 H new ATOM 0 HB2 LYS A 51 8.195 -1.251 -10.165 1.00 1.18 H new ATOM 0 HB3 LYS A 51 7.646 -1.870 -8.620 1.00 1.18 H new ATOM 0 HG2 LYS A 51 9.875 -1.789 -7.683 1.00 1.75 H new ATOM 0 HG3 LYS A 51 10.601 -1.515 -9.254 1.00 1.75 H new ATOM 0 HD2 LYS A 51 10.669 0.531 -7.956 1.00 1.88 H new ATOM 0 HD3 LYS A 51 9.610 0.749 -9.335 1.00 1.88 H new ATOM 0 HE2 LYS A 51 8.412 -0.108 -6.699 1.00 1.51 H new ATOM 0 HE3 LYS A 51 8.886 1.566 -6.911 1.00 1.51 H new ATOM 0 HZ1 LYS A 51 7.055 1.921 -8.045 1.00 2.64 H new ATOM 0 HZ2 LYS A 51 7.477 0.741 -9.191 1.00 2.64 H new ATOM 0 HZ3 LYS A 51 6.582 0.307 -7.815 1.00 2.64 H new ATOM 824 N ALA A 52 7.116 -4.540 -8.562 1.00 0.99 N ATOM 825 CA ALA A 52 6.573 -5.565 -7.689 1.00 1.10 C ATOM 826 C ALA A 52 7.195 -6.919 -8.033 1.00 1.29 C ATOM 827 O ALA A 52 7.463 -7.721 -7.142 1.00 1.57 O ATOM 828 CB ALA A 52 5.050 -5.630 -7.818 1.00 0.96 C ATOM 0 H ALA A 52 6.401 -4.017 -9.068 1.00 0.99 H new ATOM 0 HA ALA A 52 6.816 -5.313 -6.657 1.00 1.10 H new ATOM 0 HB1 ALA A 52 4.661 -6.404 -7.156 1.00 0.96 H new ATOM 0 HB2 ALA A 52 4.620 -4.667 -7.542 1.00 0.96 H new ATOM 0 HB3 ALA A 52 4.782 -5.865 -8.848 1.00 0.96 H new ATOM 834 N GLY A 53 7.429 -7.183 -9.316 1.00 1.21 N ATOM 835 CA GLY A 53 7.828 -8.496 -9.785 1.00 1.42 C ATOM 836 C GLY A 53 6.671 -9.445 -9.521 1.00 1.35 C ATOM 837 O GLY A 53 6.832 -10.476 -8.867 1.00 1.37 O ATOM 0 H GLY A 53 7.346 -6.487 -10.057 1.00 1.21 H new ATOM 0 HA2 GLY A 53 8.066 -8.468 -10.848 1.00 1.42 H new ATOM 0 HA3 GLY A 53 8.726 -8.832 -9.266 1.00 1.42 H new ATOM 841 N LYS A 54 5.488 -9.047 -9.983 1.00 1.38 N ATOM 842 CA LYS A 54 4.236 -9.751 -9.779 1.00 1.31 C ATOM 843 C LYS A 54 3.237 -9.138 -10.761 1.00 1.23 C ATOM 844 O LYS A 54 3.147 -7.911 -10.809 1.00 1.04 O ATOM 845 CB LYS A 54 3.808 -9.580 -8.309 1.00 1.33 C ATOM 846 CG LYS A 54 2.358 -9.988 -8.012 1.00 2.32 C ATOM 847 CD LYS A 54 2.229 -10.466 -6.558 1.00 1.92 C ATOM 848 CE LYS A 54 0.755 -10.543 -6.119 1.00 2.94 C ATOM 849 NZ LYS A 54 0.594 -11.188 -4.800 1.00 2.96 N ATOM 0 H LYS A 54 5.377 -8.193 -10.529 1.00 1.38 H new ATOM 0 HA LYS A 54 4.309 -10.823 -9.963 1.00 1.31 H new ATOM 0 HB2 LYS A 54 4.474 -10.171 -7.680 1.00 1.33 H new ATOM 0 HB3 LYS A 54 3.943 -8.537 -8.024 1.00 1.33 H new ATOM 0 HG2 LYS A 54 1.692 -9.143 -8.185 1.00 2.32 H new ATOM 0 HG3 LYS A 54 2.049 -10.782 -8.692 1.00 2.32 H new ATOM 0 HD2 LYS A 54 2.693 -11.447 -6.454 1.00 1.92 H new ATOM 0 HD3 LYS A 54 2.771 -9.786 -5.901 1.00 1.92 H new ATOM 0 HE2 LYS A 54 0.337 -9.537 -6.082 1.00 2.94 H new ATOM 0 HE3 LYS A 54 0.185 -11.098 -6.864 1.00 2.94 H new ATOM 0 HZ1 LYS A 54 -0.415 -11.216 -4.548 1.00 2.96 H new ATOM 0 HZ2 LYS A 54 0.968 -12.157 -4.840 1.00 2.96 H new ATOM 0 HZ3 LYS A 54 1.115 -10.645 -4.082 1.00 2.96 H new ATOM 863 N PRO A 55 2.507 -9.932 -11.561 1.00 1.46 N ATOM 864 CA PRO A 55 1.574 -9.411 -12.543 1.00 1.51 C ATOM 865 C PRO A 55 0.324 -8.876 -11.843 1.00 1.53 C ATOM 866 O PRO A 55 -0.749 -9.470 -11.928 1.00 1.78 O ATOM 867 CB PRO A 55 1.278 -10.577 -13.492 1.00 1.83 C ATOM 868 CG PRO A 55 1.430 -11.789 -12.578 1.00 1.96 C ATOM 869 CD PRO A 55 2.585 -11.379 -11.665 1.00 1.77 C ATOM 0 HA PRO A 55 1.976 -8.569 -13.106 1.00 1.51 H new ATOM 0 HB2 PRO A 55 0.276 -10.511 -13.916 1.00 1.83 H new ATOM 0 HB3 PRO A 55 1.977 -10.608 -14.328 1.00 1.83 H new ATOM 0 HG2 PRO A 55 0.519 -11.987 -12.014 1.00 1.96 H new ATOM 0 HG3 PRO A 55 1.660 -12.694 -13.140 1.00 1.96 H new ATOM 0 HD2 PRO A 55 2.495 -11.848 -10.685 1.00 1.77 H new ATOM 0 HD3 PRO A 55 3.543 -11.691 -12.081 1.00 1.77 H new ATOM 877 N VAL A 56 0.436 -7.730 -11.171 1.00 1.40 N ATOM 878 CA VAL A 56 -0.648 -7.276 -10.322 1.00 1.20 C ATOM 879 C VAL A 56 -1.794 -6.769 -11.187 1.00 1.16 C ATOM 880 O VAL A 56 -1.591 -6.042 -12.165 1.00 1.57 O ATOM 881 CB VAL A 56 -0.211 -6.213 -9.296 1.00 1.51 C ATOM 882 CG1 VAL A 56 0.842 -5.249 -9.842 1.00 2.19 C ATOM 883 CG2 VAL A 56 -1.399 -5.395 -8.782 1.00 1.72 C ATOM 0 H VAL A 56 1.250 -7.116 -11.200 1.00 1.40 H new ATOM 0 HA VAL A 56 -0.984 -8.131 -9.735 1.00 1.20 H new ATOM 0 HB VAL A 56 0.231 -6.779 -8.476 1.00 1.51 H new ATOM 0 HG11 VAL A 56 1.107 -4.525 -9.071 1.00 2.19 H new ATOM 0 HG12 VAL A 56 1.730 -5.809 -10.136 1.00 2.19 H new ATOM 0 HG13 VAL A 56 0.440 -4.725 -10.709 1.00 2.19 H new ATOM 0 HG21 VAL A 56 -1.048 -4.657 -8.061 1.00 1.72 H new ATOM 0 HG22 VAL A 56 -1.879 -4.886 -9.618 1.00 1.72 H new ATOM 0 HG23 VAL A 56 -2.117 -6.059 -8.301 1.00 1.72 H new ATOM 893 N GLU A 57 -2.992 -7.147 -10.750 1.00 0.94 N ATOM 894 CA GLU A 57 -4.268 -6.909 -11.387 1.00 1.30 C ATOM 895 C GLU A 57 -5.198 -6.081 -10.485 1.00 1.21 C ATOM 896 O GLU A 57 -6.408 -6.061 -10.709 1.00 2.09 O ATOM 897 CB GLU A 57 -4.853 -8.298 -11.664 1.00 1.69 C ATOM 898 CG GLU A 57 -4.291 -8.919 -12.944 1.00 2.59 C ATOM 899 CD GLU A 57 -4.965 -8.292 -14.143 1.00 2.30 C ATOM 900 OE1 GLU A 57 -6.146 -8.636 -14.376 1.00 3.42 O ATOM 901 OE2 GLU A 57 -4.351 -7.395 -14.758 1.00 2.48 O ATOM 0 H GLU A 57 -3.095 -7.665 -9.877 1.00 0.94 H new ATOM 0 HA GLU A 57 -4.155 -6.332 -12.305 1.00 1.30 H new ATOM 0 HB2 GLU A 57 -4.640 -8.954 -10.820 1.00 1.69 H new ATOM 0 HB3 GLU A 57 -5.937 -8.224 -11.744 1.00 1.69 H new ATOM 0 HG2 GLU A 57 -3.214 -8.762 -12.995 1.00 2.59 H new ATOM 0 HG3 GLU A 57 -4.456 -9.996 -12.942 1.00 2.59 H new ATOM 908 N THR A 58 -4.678 -5.427 -9.443 1.00 0.92 N ATOM 909 CA THR A 58 -5.471 -4.657 -8.494 1.00 0.89 C ATOM 910 C THR A 58 -4.666 -3.443 -8.007 1.00 0.94 C ATOM 911 O THR A 58 -3.504 -3.291 -8.380 1.00 1.26 O ATOM 912 CB THR A 58 -5.974 -5.558 -7.344 1.00 0.94 C ATOM 913 OG1 THR A 58 -5.014 -5.758 -6.327 1.00 1.37 O ATOM 914 CG2 THR A 58 -6.491 -6.928 -7.808 1.00 0.93 C ATOM 0 H THR A 58 -3.679 -5.420 -9.236 1.00 0.92 H new ATOM 0 HA THR A 58 -6.364 -4.271 -8.987 1.00 0.89 H new ATOM 0 HB THR A 58 -6.812 -4.994 -6.935 1.00 0.94 H new ATOM 0 HG1 THR A 58 -5.154 -6.635 -5.913 1.00 1.37 H new ATOM 0 HG21 THR A 58 -6.826 -7.502 -6.944 1.00 0.93 H new ATOM 0 HG22 THR A 58 -7.324 -6.788 -8.496 1.00 0.93 H new ATOM 0 HG23 THR A 58 -5.690 -7.467 -8.313 1.00 0.93 H new ATOM 922 N VAL A 59 -5.269 -2.585 -7.185 1.00 0.85 N ATOM 923 CA VAL A 59 -4.659 -1.425 -6.549 1.00 0.81 C ATOM 924 C VAL A 59 -5.319 -1.245 -5.168 1.00 0.76 C ATOM 925 O VAL A 59 -6.351 -1.874 -4.910 1.00 0.88 O ATOM 926 CB VAL A 59 -4.912 -0.172 -7.415 1.00 0.97 C ATOM 927 CG1 VAL A 59 -4.153 -0.256 -8.745 1.00 1.39 C ATOM 928 CG2 VAL A 59 -6.411 0.083 -7.652 1.00 1.10 C ATOM 0 H VAL A 59 -6.252 -2.689 -6.933 1.00 0.85 H new ATOM 0 HA VAL A 59 -3.583 -1.565 -6.441 1.00 0.81 H new ATOM 0 HB VAL A 59 -4.528 0.681 -6.855 1.00 0.97 H new ATOM 0 HG11 VAL A 59 -4.350 0.640 -9.334 1.00 1.39 H new ATOM 0 HG12 VAL A 59 -3.084 -0.333 -8.549 1.00 1.39 H new ATOM 0 HG13 VAL A 59 -4.485 -1.134 -9.299 1.00 1.39 H new ATOM 0 HG21 VAL A 59 -6.536 0.975 -8.266 1.00 1.10 H new ATOM 0 HG22 VAL A 59 -6.849 -0.774 -8.163 1.00 1.10 H new ATOM 0 HG23 VAL A 59 -6.911 0.229 -6.695 1.00 1.10 H new ATOM 938 N PRO A 60 -4.771 -0.381 -4.295 1.00 0.72 N ATOM 939 CA PRO A 60 -3.398 0.069 -4.365 1.00 0.64 C ATOM 940 C PRO A 60 -2.544 -1.140 -4.011 1.00 0.46 C ATOM 941 O PRO A 60 -3.058 -2.226 -3.743 1.00 0.57 O ATOM 942 CB PRO A 60 -3.282 1.146 -3.283 1.00 0.77 C ATOM 943 CG PRO A 60 -4.147 0.549 -2.177 1.00 0.75 C ATOM 944 CD PRO A 60 -5.290 -0.087 -2.968 1.00 0.85 C ATOM 0 HA PRO A 60 -3.092 0.463 -5.334 1.00 0.64 H new ATOM 0 HB2 PRO A 60 -2.251 1.298 -2.963 1.00 0.77 H new ATOM 0 HB3 PRO A 60 -3.656 2.112 -3.622 1.00 0.77 H new ATOM 0 HG2 PRO A 60 -3.602 -0.187 -1.586 1.00 0.75 H new ATOM 0 HG3 PRO A 60 -4.506 1.311 -1.485 1.00 0.75 H new ATOM 0 HD2 PRO A 60 -5.639 -0.997 -2.479 1.00 0.85 H new ATOM 0 HD3 PRO A 60 -6.142 0.590 -3.028 1.00 0.85 H new ATOM 952 N GLN A 61 -1.240 -0.940 -3.955 1.00 0.66 N ATOM 953 CA GLN A 61 -0.360 -1.855 -3.282 1.00 0.93 C ATOM 954 C GLN A 61 0.473 -1.007 -2.347 1.00 0.77 C ATOM 955 O GLN A 61 1.098 -0.031 -2.764 1.00 0.84 O ATOM 956 CB GLN A 61 0.455 -2.641 -4.298 1.00 1.55 C ATOM 957 CG GLN A 61 -0.520 -3.378 -5.226 1.00 1.79 C ATOM 958 CD GLN A 61 0.190 -4.501 -5.938 1.00 2.54 C ATOM 959 OE1 GLN A 61 -0.122 -5.676 -5.771 1.00 4.40 O ATOM 960 NE2 GLN A 61 1.150 -4.111 -6.759 1.00 2.34 N ATOM 0 H GLN A 61 -0.770 -0.139 -4.376 1.00 0.66 H new ATOM 0 HA GLN A 61 -0.888 -2.614 -2.705 1.00 0.93 H new ATOM 0 HB2 GLN A 61 1.094 -1.971 -4.873 1.00 1.55 H new ATOM 0 HB3 GLN A 61 1.110 -3.351 -3.793 1.00 1.55 H new ATOM 0 HG2 GLN A 61 -1.355 -3.774 -4.648 1.00 1.79 H new ATOM 0 HG3 GLN A 61 -0.938 -2.682 -5.954 1.00 1.79 H new ATOM 0 HE21 GLN A 61 1.365 -3.119 -6.857 1.00 2.34 H new ATOM 0 HE22 GLN A 61 1.675 -4.802 -7.294 1.00 2.34 H new ATOM 969 N ILE A 62 0.445 -1.367 -1.073 1.00 0.70 N ATOM 970 CA ILE A 62 1.292 -0.737 -0.094 1.00 0.58 C ATOM 971 C ILE A 62 2.631 -1.461 -0.190 1.00 0.52 C ATOM 972 O ILE A 62 2.676 -2.652 -0.496 1.00 0.52 O ATOM 973 CB ILE A 62 0.621 -0.821 1.290 1.00 0.63 C ATOM 974 CG1 ILE A 62 -0.490 0.244 1.427 1.00 0.63 C ATOM 975 CG2 ILE A 62 1.625 -0.623 2.419 1.00 0.61 C ATOM 976 CD1 ILE A 62 -1.869 -0.401 1.443 1.00 0.69 C ATOM 0 H ILE A 62 -0.162 -2.097 -0.700 1.00 0.70 H new ATOM 0 HA ILE A 62 1.453 0.327 -0.265 1.00 0.58 H new ATOM 0 HB ILE A 62 0.192 -1.820 1.369 1.00 0.63 H new ATOM 0 HG12 ILE A 62 -0.341 0.813 2.344 1.00 0.63 H new ATOM 0 HG13 ILE A 62 -0.425 0.950 0.599 1.00 0.63 H new ATOM 0 HG21 ILE A 62 1.112 -0.689 3.378 1.00 0.61 H new ATOM 0 HG22 ILE A 62 2.392 -1.396 2.364 1.00 0.61 H new ATOM 0 HG23 ILE A 62 2.091 0.358 2.324 1.00 0.61 H new ATOM 0 HD11 ILE A 62 -2.631 0.372 1.540 1.00 0.69 H new ATOM 0 HD12 ILE A 62 -2.025 -0.949 0.514 1.00 0.69 H new ATOM 0 HD13 ILE A 62 -1.940 -1.088 2.286 1.00 0.69 H new ATOM 988 N PHE A 63 3.709 -0.714 0.003 1.00 0.51 N ATOM 989 CA PHE A 63 5.059 -1.208 0.135 1.00 0.47 C ATOM 990 C PHE A 63 5.519 -0.708 1.495 1.00 0.47 C ATOM 991 O PHE A 63 5.592 0.502 1.694 1.00 0.67 O ATOM 992 CB PHE A 63 5.953 -0.629 -0.962 1.00 0.44 C ATOM 993 CG PHE A 63 5.813 -1.263 -2.337 1.00 0.57 C ATOM 994 CD1 PHE A 63 4.628 -1.143 -3.089 1.00 1.72 C ATOM 995 CD2 PHE A 63 6.908 -1.950 -2.886 1.00 1.87 C ATOM 996 CE1 PHE A 63 4.551 -1.702 -4.378 1.00 1.79 C ATOM 997 CE2 PHE A 63 6.853 -2.454 -4.193 1.00 1.90 C ATOM 998 CZ PHE A 63 5.672 -2.345 -4.937 1.00 0.83 C ATOM 0 H PHE A 63 3.656 0.302 0.074 1.00 0.51 H new ATOM 0 HA PHE A 63 5.109 -2.293 0.046 1.00 0.47 H new ATOM 0 HB2 PHE A 63 5.741 0.437 -1.051 1.00 0.44 H new ATOM 0 HB3 PHE A 63 6.992 -0.722 -0.644 1.00 0.44 H new ATOM 0 HD1 PHE A 63 3.777 -0.621 -2.676 1.00 1.72 H new ATOM 0 HD2 PHE A 63 7.801 -2.091 -2.296 1.00 1.87 H new ATOM 0 HE1 PHE A 63 3.631 -1.638 -4.939 1.00 1.79 H new ATOM 0 HE2 PHE A 63 7.722 -2.927 -4.626 1.00 1.90 H new ATOM 0 HZ PHE A 63 5.621 -2.753 -5.936 1.00 0.83 H new ATOM 1008 N VAL A 64 5.790 -1.610 2.431 1.00 0.47 N ATOM 1009 CA VAL A 64 6.351 -1.226 3.719 1.00 0.50 C ATOM 1010 C VAL A 64 7.850 -1.437 3.625 1.00 0.54 C ATOM 1011 O VAL A 64 8.290 -2.580 3.486 1.00 0.82 O ATOM 1012 CB VAL A 64 5.752 -2.020 4.890 1.00 0.73 C ATOM 1013 CG1 VAL A 64 6.334 -1.469 6.201 1.00 1.05 C ATOM 1014 CG2 VAL A 64 4.231 -1.866 4.939 1.00 0.68 C ATOM 0 H VAL A 64 5.630 -2.611 2.322 1.00 0.47 H new ATOM 0 HA VAL A 64 6.109 -0.184 3.928 1.00 0.50 H new ATOM 0 HB VAL A 64 5.996 -3.074 4.757 1.00 0.73 H new ATOM 0 HG11 VAL A 64 5.919 -2.022 7.044 1.00 1.05 H new ATOM 0 HG12 VAL A 64 7.418 -1.580 6.193 1.00 1.05 H new ATOM 0 HG13 VAL A 64 6.078 -0.414 6.298 1.00 1.05 H new ATOM 0 HG21 VAL A 64 3.834 -2.438 5.777 1.00 0.68 H new ATOM 0 HG22 VAL A 64 3.976 -0.814 5.065 1.00 0.68 H new ATOM 0 HG23 VAL A 64 3.798 -2.236 4.010 1.00 0.68 H new ATOM 1024 N ASP A 65 8.637 -0.363 3.692 1.00 0.57 N ATOM 1025 CA ASP A 65 10.094 -0.455 3.643 1.00 0.74 C ATOM 1026 C ASP A 65 10.563 -1.331 2.474 1.00 1.07 C ATOM 1027 O ASP A 65 11.445 -2.181 2.606 1.00 2.20 O ATOM 1028 CB ASP A 65 10.622 -0.886 5.024 1.00 0.91 C ATOM 1029 CG ASP A 65 11.023 0.340 5.796 1.00 1.70 C ATOM 1030 OD1 ASP A 65 10.175 1.240 5.948 1.00 2.95 O ATOM 1031 OD2 ASP A 65 12.226 0.475 6.104 1.00 2.47 O ATOM 0 H ASP A 65 8.284 0.590 3.781 1.00 0.57 H new ATOM 0 HA ASP A 65 10.527 0.523 3.434 1.00 0.74 H new ATOM 0 HB2 ASP A 65 9.854 -1.438 5.566 1.00 0.91 H new ATOM 0 HB3 ASP A 65 11.475 -1.555 4.910 1.00 0.91 H new ATOM 1036 N GLN A 66 9.953 -1.097 1.315 1.00 0.83 N ATOM 1037 CA GLN A 66 10.183 -1.731 0.024 1.00 1.07 C ATOM 1038 C GLN A 66 9.511 -3.099 -0.116 1.00 1.13 C ATOM 1039 O GLN A 66 9.432 -3.606 -1.234 1.00 1.51 O ATOM 1040 CB GLN A 66 11.669 -1.720 -0.385 1.00 1.44 C ATOM 1041 CG GLN A 66 12.373 -3.080 -0.245 1.00 3.32 C ATOM 1042 CD GLN A 66 13.822 -2.924 0.180 1.00 4.08 C ATOM 1043 OE1 GLN A 66 14.742 -3.254 -0.562 1.00 4.86 O ATOM 1044 NE2 GLN A 66 14.032 -2.420 1.385 1.00 4.59 N ATOM 0 H GLN A 66 9.217 -0.393 1.252 1.00 0.83 H new ATOM 0 HA GLN A 66 9.674 -1.106 -0.710 1.00 1.07 H new ATOM 0 HB2 GLN A 66 11.746 -1.389 -1.421 1.00 1.44 H new ATOM 0 HB3 GLN A 66 12.196 -0.986 0.225 1.00 1.44 H new ATOM 0 HG2 GLN A 66 11.843 -3.690 0.487 1.00 3.32 H new ATOM 0 HG3 GLN A 66 12.328 -3.612 -1.195 1.00 3.32 H new ATOM 0 HE21 GLN A 66 13.241 -2.157 1.973 1.00 4.59 H new ATOM 0 HE22 GLN A 66 14.985 -2.294 1.726 1.00 4.59 H new ATOM 1053 N GLN A 67 9.036 -3.707 0.974 1.00 1.00 N ATOM 1054 CA GLN A 67 8.335 -4.973 0.891 1.00 1.24 C ATOM 1055 C GLN A 67 6.949 -4.681 0.323 1.00 1.03 C ATOM 1056 O GLN A 67 6.077 -4.186 1.036 1.00 1.06 O ATOM 1057 CB GLN A 67 8.359 -5.699 2.255 1.00 1.37 C ATOM 1058 CG GLN A 67 7.043 -6.357 2.703 1.00 1.92 C ATOM 1059 CD GLN A 67 7.287 -7.674 3.417 1.00 2.17 C ATOM 1060 OE1 GLN A 67 7.222 -7.769 4.638 1.00 3.39 O ATOM 1061 NE2 GLN A 67 7.523 -8.720 2.635 1.00 1.95 N ATOM 0 H GLN A 67 9.128 -3.336 1.920 1.00 1.00 H new ATOM 0 HA GLN A 67 8.820 -5.679 0.217 1.00 1.24 H new ATOM 0 HB2 GLN A 67 9.131 -6.468 2.219 1.00 1.37 H new ATOM 0 HB3 GLN A 67 8.659 -4.982 3.019 1.00 1.37 H new ATOM 0 HG2 GLN A 67 6.504 -5.679 3.365 1.00 1.92 H new ATOM 0 HG3 GLN A 67 6.407 -6.527 1.834 1.00 1.92 H new ATOM 0 HE21 GLN A 67 7.570 -8.600 1.623 1.00 1.95 H new ATOM 0 HE22 GLN A 67 7.658 -9.644 3.046 1.00 1.95 H new ATOM 1070 N HIS A 68 6.767 -4.976 -0.965 1.00 0.86 N ATOM 1071 CA HIS A 68 5.475 -5.082 -1.625 1.00 0.71 C ATOM 1072 C HIS A 68 4.557 -5.943 -0.767 1.00 0.70 C ATOM 1073 O HIS A 68 4.832 -7.124 -0.553 1.00 0.83 O ATOM 1074 CB HIS A 68 5.683 -5.739 -2.992 1.00 0.85 C ATOM 1075 CG HIS A 68 4.417 -6.107 -3.715 1.00 0.80 C ATOM 1076 ND1 HIS A 68 3.789 -7.336 -3.711 1.00 0.85 N ATOM 1077 CD2 HIS A 68 3.732 -5.295 -4.572 1.00 1.00 C ATOM 1078 CE1 HIS A 68 2.740 -7.245 -4.549 1.00 0.92 C ATOM 1079 NE2 HIS A 68 2.683 -6.031 -5.106 1.00 1.15 N ATOM 0 H HIS A 68 7.548 -5.153 -1.597 1.00 0.86 H new ATOM 0 HA HIS A 68 5.025 -4.098 -1.757 1.00 0.71 H new ATOM 0 HB2 HIS A 68 6.260 -5.061 -3.621 1.00 0.85 H new ATOM 0 HB3 HIS A 68 6.283 -6.639 -2.859 1.00 0.85 H new ATOM 0 HD1 HIS A 68 4.067 -8.158 -3.174 1.00 0.85 H new ATOM 0 HD2 HIS A 68 3.965 -4.264 -4.795 1.00 1.00 H new ATOM 0 HE1 HIS A 68 2.040 -8.044 -4.745 1.00 0.92 H new ATOM 1087 N ILE A 69 3.479 -5.344 -0.283 1.00 0.62 N ATOM 1088 CA ILE A 69 2.453 -6.022 0.472 1.00 0.68 C ATOM 1089 C ILE A 69 1.471 -6.638 -0.521 1.00 0.74 C ATOM 1090 O ILE A 69 1.370 -7.859 -0.604 1.00 0.91 O ATOM 1091 CB ILE A 69 1.803 -5.017 1.432 1.00 0.79 C ATOM 1092 CG1 ILE A 69 2.812 -4.373 2.400 1.00 0.99 C ATOM 1093 CG2 ILE A 69 0.676 -5.666 2.222 1.00 1.02 C ATOM 1094 CD1 ILE A 69 3.523 -5.372 3.317 1.00 1.29 C ATOM 0 H ILE A 69 3.295 -4.349 -0.411 1.00 0.62 H new ATOM 0 HA ILE A 69 2.852 -6.830 1.086 1.00 0.68 H new ATOM 0 HB ILE A 69 1.397 -4.222 0.806 1.00 0.79 H new ATOM 0 HG12 ILE A 69 3.560 -3.832 1.821 1.00 0.99 H new ATOM 0 HG13 ILE A 69 2.292 -3.638 3.015 1.00 0.99 H new ATOM 0 HG21 ILE A 69 0.233 -4.931 2.894 1.00 1.02 H new ATOM 0 HG22 ILE A 69 -0.085 -6.034 1.534 1.00 1.02 H new ATOM 0 HG23 ILE A 69 1.072 -6.498 2.804 1.00 1.02 H new ATOM 0 HD11 ILE A 69 4.216 -4.839 3.968 1.00 1.29 H new ATOM 0 HD12 ILE A 69 2.786 -5.897 3.925 1.00 1.29 H new ATOM 0 HD13 ILE A 69 4.074 -6.093 2.712 1.00 1.29 H new ATOM 1106 N GLY A 70 0.782 -5.802 -1.305 1.00 0.83 N ATOM 1107 CA GLY A 70 -0.146 -6.282 -2.330 1.00 1.14 C ATOM 1108 C GLY A 70 -1.508 -5.593 -2.363 1.00 1.42 C ATOM 1109 O GLY A 70 -2.184 -5.619 -3.389 1.00 3.38 O ATOM 0 H GLY A 70 0.851 -4.786 -1.247 1.00 0.83 H new ATOM 0 HA2 GLY A 70 0.325 -6.162 -3.306 1.00 1.14 H new ATOM 0 HA3 GLY A 70 -0.303 -7.350 -2.181 1.00 1.14 H new ATOM 1113 N GLY A 71 -1.921 -4.989 -1.256 1.00 0.87 N ATOM 1114 CA GLY A 71 -3.203 -4.293 -1.140 1.00 0.79 C ATOM 1115 C GLY A 71 -3.799 -4.515 0.244 1.00 0.54 C ATOM 1116 O GLY A 71 -3.149 -5.145 1.076 1.00 0.61 O ATOM 0 H GLY A 71 -1.369 -4.967 -0.399 1.00 0.87 H new ATOM 0 HA2 GLY A 71 -3.063 -3.227 -1.317 1.00 0.79 H new ATOM 0 HA3 GLY A 71 -3.892 -4.655 -1.903 1.00 0.79 H new ATOM 1120 N TYR A 72 -4.990 -3.977 0.515 1.00 0.53 N ATOM 1121 CA TYR A 72 -5.686 -4.104 1.789 1.00 0.42 C ATOM 1122 C TYR A 72 -5.672 -5.550 2.259 1.00 0.44 C ATOM 1123 O TYR A 72 -5.360 -5.790 3.415 1.00 0.53 O ATOM 1124 CB TYR A 72 -7.166 -3.669 1.713 1.00 0.50 C ATOM 1125 CG TYR A 72 -7.983 -4.089 2.925 1.00 0.53 C ATOM 1126 CD1 TYR A 72 -7.731 -3.456 4.155 1.00 1.23 C ATOM 1127 CD2 TYR A 72 -8.755 -5.267 2.898 1.00 1.34 C ATOM 1128 CE1 TYR A 72 -8.160 -4.048 5.352 1.00 1.29 C ATOM 1129 CE2 TYR A 72 -9.185 -5.858 4.100 1.00 1.51 C ATOM 1130 CZ TYR A 72 -8.836 -5.274 5.329 1.00 0.98 C ATOM 1131 OH TYR A 72 -9.008 -5.954 6.498 1.00 1.49 O ATOM 0 H TYR A 72 -5.509 -3.426 -0.169 1.00 0.53 H new ATOM 0 HA TYR A 72 -5.156 -3.449 2.480 1.00 0.42 H new ATOM 0 HB2 TYR A 72 -7.213 -2.585 1.610 1.00 0.50 H new ATOM 0 HB3 TYR A 72 -7.616 -4.094 0.816 1.00 0.50 H new ATOM 0 HD1 TYR A 72 -7.206 -2.512 4.178 1.00 1.23 H new ATOM 0 HD2 TYR A 72 -9.017 -5.718 1.952 1.00 1.34 H new ATOM 0 HE1 TYR A 72 -7.968 -3.557 6.294 1.00 1.29 H new ATOM 0 HE2 TYR A 72 -9.782 -6.758 4.078 1.00 1.51 H new ATOM 0 HH TYR A 72 -9.495 -6.786 6.324 1.00 1.49 H new ATOM 1141 N THR A 73 -6.075 -6.509 1.433 1.00 0.55 N ATOM 1142 CA THR A 73 -6.225 -7.878 1.903 1.00 0.65 C ATOM 1143 C THR A 73 -4.873 -8.419 2.373 1.00 0.58 C ATOM 1144 O THR A 73 -4.719 -8.886 3.505 1.00 0.65 O ATOM 1145 CB THR A 73 -6.842 -8.707 0.770 1.00 0.95 C ATOM 1146 OG1 THR A 73 -6.096 -8.511 -0.413 1.00 2.11 O ATOM 1147 CG2 THR A 73 -8.281 -8.274 0.480 1.00 1.62 C ATOM 0 H THR A 73 -6.301 -6.366 0.449 1.00 0.55 H new ATOM 0 HA THR A 73 -6.891 -7.931 2.764 1.00 0.65 H new ATOM 0 HB THR A 73 -6.832 -9.751 1.083 1.00 0.95 H new ATOM 0 HG1 THR A 73 -6.488 -9.041 -1.138 1.00 2.11 H new ATOM 0 HG21 THR A 73 -8.688 -8.882 -0.328 1.00 1.62 H new ATOM 0 HG22 THR A 73 -8.888 -8.407 1.375 1.00 1.62 H new ATOM 0 HG23 THR A 73 -8.293 -7.224 0.186 1.00 1.62 H new ATOM 1155 N ASP A 74 -3.878 -8.324 1.497 1.00 0.62 N ATOM 1156 CA ASP A 74 -2.510 -8.745 1.759 1.00 0.72 C ATOM 1157 C ASP A 74 -2.000 -8.068 3.026 1.00 0.76 C ATOM 1158 O ASP A 74 -1.297 -8.671 3.835 1.00 0.88 O ATOM 1159 CB ASP A 74 -1.622 -8.334 0.580 1.00 0.83 C ATOM 1160 CG ASP A 74 -2.130 -8.874 -0.731 1.00 1.02 C ATOM 1161 OD1 ASP A 74 -1.953 -10.083 -0.973 1.00 2.43 O ATOM 1162 OD2 ASP A 74 -2.769 -8.097 -1.470 1.00 1.58 O ATOM 0 H ASP A 74 -4.007 -7.941 0.560 1.00 0.62 H new ATOM 0 HA ASP A 74 -2.482 -9.827 1.887 1.00 0.72 H new ATOM 0 HB2 ASP A 74 -1.571 -7.246 0.528 1.00 0.83 H new ATOM 0 HB3 ASP A 74 -0.607 -8.693 0.750 1.00 0.83 H new ATOM 1167 N PHE A 75 -2.341 -6.793 3.168 1.00 0.72 N ATOM 1168 CA PHE A 75 -1.854 -5.917 4.212 1.00 0.74 C ATOM 1169 C PHE A 75 -2.519 -6.290 5.527 1.00 0.77 C ATOM 1170 O PHE A 75 -1.865 -6.379 6.553 1.00 0.88 O ATOM 1171 CB PHE A 75 -2.187 -4.473 3.814 1.00 0.66 C ATOM 1172 CG PHE A 75 -1.833 -3.388 4.800 1.00 0.69 C ATOM 1173 CD1 PHE A 75 -0.562 -3.379 5.407 1.00 1.82 C ATOM 1174 CD2 PHE A 75 -2.623 -2.227 4.823 1.00 1.73 C ATOM 1175 CE1 PHE A 75 -0.103 -2.229 6.069 1.00 1.82 C ATOM 1176 CE2 PHE A 75 -2.132 -1.060 5.421 1.00 1.74 C ATOM 1177 CZ PHE A 75 -0.889 -1.067 6.069 1.00 0.70 C ATOM 0 H PHE A 75 -2.989 -6.329 2.532 1.00 0.72 H new ATOM 0 HA PHE A 75 -0.776 -6.015 4.338 1.00 0.74 H new ATOM 0 HB2 PHE A 75 -1.678 -4.255 2.875 1.00 0.66 H new ATOM 0 HB3 PHE A 75 -3.258 -4.415 3.617 1.00 0.66 H new ATOM 0 HD1 PHE A 75 0.062 -4.260 5.363 1.00 1.82 H new ATOM 0 HD2 PHE A 75 -3.608 -2.234 4.380 1.00 1.73 H new ATOM 0 HE1 PHE A 75 0.851 -2.239 6.576 1.00 1.82 H new ATOM 0 HE2 PHE A 75 -2.713 -0.151 5.383 1.00 1.74 H new ATOM 0 HZ PHE A 75 -0.536 -0.177 6.569 1.00 0.70 H new ATOM 1187 N ALA A 76 -3.819 -6.538 5.504 1.00 0.77 N ATOM 1188 CA ALA A 76 -4.583 -6.945 6.660 1.00 0.87 C ATOM 1189 C ALA A 76 -4.079 -8.278 7.159 1.00 1.05 C ATOM 1190 O ALA A 76 -4.127 -8.520 8.360 1.00 1.40 O ATOM 1191 CB ALA A 76 -6.060 -7.026 6.289 1.00 0.88 C ATOM 0 H ALA A 76 -4.381 -6.458 4.657 1.00 0.77 H new ATOM 0 HA ALA A 76 -4.465 -6.213 7.459 1.00 0.87 H new ATOM 0 HB1 ALA A 76 -6.638 -7.333 7.161 1.00 0.88 H new ATOM 0 HB2 ALA A 76 -6.404 -6.049 5.951 1.00 0.88 H new ATOM 0 HB3 ALA A 76 -6.195 -7.754 5.489 1.00 0.88 H new ATOM 1197 N ALA A 77 -3.607 -9.152 6.274 1.00 0.89 N ATOM 1198 CA ALA A 77 -2.802 -10.264 6.749 1.00 0.93 C ATOM 1199 C ALA A 77 -1.523 -9.737 7.405 1.00 1.00 C ATOM 1200 O ALA A 77 -1.387 -9.825 8.623 1.00 1.30 O ATOM 1201 CB ALA A 77 -2.541 -11.267 5.622 1.00 0.97 C ATOM 0 H ALA A 77 -3.761 -9.115 5.266 1.00 0.89 H new ATOM 0 HA ALA A 77 -3.348 -10.813 7.516 1.00 0.93 H new ATOM 0 HB1 ALA A 77 -1.936 -12.091 6.001 1.00 0.97 H new ATOM 0 HB2 ALA A 77 -3.491 -11.654 5.252 1.00 0.97 H new ATOM 0 HB3 ALA A 77 -2.010 -10.771 4.809 1.00 0.97 H new ATOM 1207 N TRP A 78 -0.631 -9.146 6.607 1.00 0.89 N ATOM 1208 CA TRP A 78 0.732 -8.802 6.992 1.00 0.90 C ATOM 1209 C TRP A 78 0.780 -8.068 8.338 1.00 0.72 C ATOM 1210 O TRP A 78 1.645 -8.311 9.170 1.00 0.67 O ATOM 1211 CB TRP A 78 1.329 -7.937 5.880 1.00 0.94 C ATOM 1212 CG TRP A 78 2.707 -7.411 6.126 1.00 0.95 C ATOM 1213 CD1 TRP A 78 3.859 -8.027 5.777 1.00 1.08 C ATOM 1214 CD2 TRP A 78 3.100 -6.175 6.789 1.00 0.89 C ATOM 1215 NE1 TRP A 78 4.931 -7.253 6.170 1.00 1.09 N ATOM 1216 CE2 TRP A 78 4.523 -6.114 6.830 1.00 1.01 C ATOM 1217 CE3 TRP A 78 2.392 -5.103 7.367 1.00 0.85 C ATOM 1218 CZ2 TRP A 78 5.209 -5.062 7.452 1.00 1.13 C ATOM 1219 CZ3 TRP A 78 3.067 -4.039 7.988 1.00 1.02 C ATOM 1220 CH2 TRP A 78 4.468 -4.044 8.074 1.00 1.16 C ATOM 0 H TRP A 78 -0.848 -8.887 5.645 1.00 0.89 H new ATOM 0 HA TRP A 78 1.313 -9.715 7.120 1.00 0.90 H new ATOM 0 HB2 TRP A 78 1.344 -8.522 4.960 1.00 0.94 H new ATOM 0 HB3 TRP A 78 0.664 -7.091 5.709 1.00 0.94 H new ATOM 0 HD1 TRP A 78 3.929 -8.978 5.269 1.00 1.08 H new ATOM 0 HE1 TRP A 78 5.906 -7.494 5.994 1.00 1.09 H new ATOM 0 HE3 TRP A 78 1.313 -5.099 7.332 1.00 0.85 H new ATOM 0 HZ2 TRP A 78 6.289 -5.035 7.453 1.00 1.13 H new ATOM 0 HZ3 TRP A 78 2.506 -3.214 8.401 1.00 1.02 H new ATOM 0 HH2 TRP A 78 4.977 -3.263 8.620 1.00 1.16 H new ATOM 1231 N VAL A 79 -0.132 -7.134 8.566 1.00 0.71 N ATOM 1232 CA VAL A 79 -0.224 -6.408 9.819 1.00 0.64 C ATOM 1233 C VAL A 79 -0.301 -7.390 10.987 1.00 0.68 C ATOM 1234 O VAL A 79 0.549 -7.341 11.878 1.00 0.67 O ATOM 1235 CB VAL A 79 -1.405 -5.423 9.783 1.00 0.66 C ATOM 1236 CG1 VAL A 79 -1.762 -4.886 11.175 1.00 0.73 C ATOM 1237 CG2 VAL A 79 -1.038 -4.240 8.882 1.00 0.67 C ATOM 0 H VAL A 79 -0.834 -6.858 7.879 1.00 0.71 H new ATOM 0 HA VAL A 79 0.675 -5.809 9.965 1.00 0.64 H new ATOM 0 HB VAL A 79 -2.271 -5.962 9.400 1.00 0.66 H new ATOM 0 HG11 VAL A 79 -2.601 -4.195 11.094 1.00 0.73 H new ATOM 0 HG12 VAL A 79 -2.036 -5.716 11.826 1.00 0.73 H new ATOM 0 HG13 VAL A 79 -0.902 -4.364 11.595 1.00 0.73 H new ATOM 0 HG21 VAL A 79 -1.869 -3.536 8.850 1.00 0.67 H new ATOM 0 HG22 VAL A 79 -0.154 -3.741 9.279 1.00 0.67 H new ATOM 0 HG23 VAL A 79 -0.829 -4.601 7.875 1.00 0.67 H new ATOM 1247 N LYS A 80 -1.280 -8.299 10.995 1.00 0.88 N ATOM 1248 CA LYS A 80 -1.459 -9.208 12.128 1.00 1.13 C ATOM 1249 C LYS A 80 -0.593 -10.460 11.973 1.00 1.18 C ATOM 1250 O LYS A 80 -1.054 -11.586 12.190 1.00 1.78 O ATOM 1251 CB LYS A 80 -2.943 -9.497 12.412 1.00 1.77 C ATOM 1252 CG LYS A 80 -3.739 -9.825 11.148 1.00 1.58 C ATOM 1253 CD LYS A 80 -5.093 -10.447 11.512 1.00 2.35 C ATOM 1254 CE LYS A 80 -5.913 -10.862 10.281 1.00 3.15 C ATOM 1255 NZ LYS A 80 -6.321 -9.706 9.460 1.00 4.24 N ATOM 0 H LYS A 80 -1.953 -8.424 10.239 1.00 0.88 H new ATOM 0 HA LYS A 80 -1.099 -8.707 13.027 1.00 1.13 H new ATOM 0 HB2 LYS A 80 -3.018 -10.331 13.109 1.00 1.77 H new ATOM 0 HB3 LYS A 80 -3.389 -8.631 12.902 1.00 1.77 H new ATOM 0 HG2 LYS A 80 -3.894 -8.918 10.563 1.00 1.58 H new ATOM 0 HG3 LYS A 80 -3.172 -10.514 10.523 1.00 1.58 H new ATOM 0 HD2 LYS A 80 -4.928 -11.320 12.143 1.00 2.35 H new ATOM 0 HD3 LYS A 80 -5.668 -9.733 12.101 1.00 2.35 H new ATOM 0 HE2 LYS A 80 -5.325 -11.548 9.671 1.00 3.15 H new ATOM 0 HE3 LYS A 80 -6.801 -11.405 10.606 1.00 3.15 H new ATOM 0 HZ1 LYS A 80 -7.158 -9.959 8.896 1.00 4.24 H new ATOM 0 HZ2 LYS A 80 -6.551 -8.904 10.080 1.00 4.24 H new ATOM 0 HZ3 LYS A 80 -5.542 -9.440 8.824 1.00 4.24 H new ATOM 1269 N GLU A 81 0.679 -10.226 11.670 1.00 1.35 N ATOM 1270 CA GLU A 81 1.786 -11.150 11.846 1.00 1.50 C ATOM 1271 C GLU A 81 3.088 -10.343 11.934 1.00 1.15 C ATOM 1272 O GLU A 81 3.854 -10.486 12.887 1.00 1.83 O ATOM 1273 CB GLU A 81 1.829 -12.205 10.727 1.00 1.81 C ATOM 1274 CG GLU A 81 1.314 -11.690 9.371 1.00 1.89 C ATOM 1275 CD GLU A 81 1.813 -12.482 8.186 1.00 1.94 C ATOM 1276 OE1 GLU A 81 2.938 -13.012 8.276 1.00 2.50 O ATOM 1277 OE2 GLU A 81 1.113 -12.521 7.158 1.00 2.85 O ATOM 0 H GLU A 81 0.979 -9.336 11.273 1.00 1.35 H new ATOM 0 HA GLU A 81 1.652 -11.708 12.773 1.00 1.50 H new ATOM 0 HB2 GLU A 81 2.855 -12.553 10.607 1.00 1.81 H new ATOM 0 HB3 GLU A 81 1.233 -13.066 11.029 1.00 1.81 H new ATOM 0 HG2 GLU A 81 0.224 -11.710 9.376 1.00 1.89 H new ATOM 0 HG3 GLU A 81 1.613 -10.649 9.252 1.00 1.89 H new ATOM 1284 N ASN A 82 3.342 -9.494 10.940 1.00 0.75 N ATOM 1285 CA ASN A 82 4.608 -8.793 10.751 1.00 1.21 C ATOM 1286 C ASN A 82 4.662 -7.527 11.595 1.00 1.76 C ATOM 1287 O ASN A 82 5.753 -7.136 12.010 1.00 2.46 O ATOM 1288 CB ASN A 82 4.860 -8.421 9.281 1.00 1.81 C ATOM 1289 CG ASN A 82 5.405 -9.570 8.443 1.00 2.13 C ATOM 1290 OD1 ASN A 82 6.428 -9.428 7.776 1.00 2.89 O ATOM 1291 ND2 ASN A 82 4.778 -10.736 8.471 1.00 2.24 N ATOM 0 H ASN A 82 2.652 -9.269 10.224 1.00 0.75 H new ATOM 0 HA ASN A 82 5.388 -9.485 11.069 1.00 1.21 H new ATOM 0 HB2 ASN A 82 3.927 -8.071 8.839 1.00 1.81 H new ATOM 0 HB3 ASN A 82 5.563 -7.589 9.241 1.00 1.81 H new ATOM 0 HD21 ASN A 82 5.143 -11.524 7.937 1.00 2.24 H new ATOM 0 HD22 ASN A 82 3.930 -10.846 9.027 1.00 2.24 H new ATOM 1298 N LEU A 83 3.524 -6.884 11.874 1.00 1.59 N ATOM 1299 CA LEU A 83 3.494 -5.913 12.956 1.00 1.89 C ATOM 1300 C LEU A 83 3.177 -6.690 14.223 1.00 2.01 C ATOM 1301 O LEU A 83 4.080 -6.953 15.018 1.00 2.63 O ATOM 1302 CB LEU A 83 2.507 -4.761 12.710 1.00 1.69 C ATOM 1303 CG LEU A 83 2.882 -3.868 11.518 1.00 1.71 C ATOM 1304 CD1 LEU A 83 1.932 -2.666 11.486 1.00 1.82 C ATOM 1305 CD2 LEU A 83 4.324 -3.348 11.583 1.00 2.21 C ATOM 0 H LEU A 83 2.641 -7.016 11.380 1.00 1.59 H new ATOM 0 HA LEU A 83 4.459 -5.414 13.038 1.00 1.89 H new ATOM 0 HB2 LEU A 83 1.513 -5.176 12.543 1.00 1.69 H new ATOM 0 HB3 LEU A 83 2.449 -4.146 13.608 1.00 1.69 H new ATOM 0 HG LEU A 83 2.797 -4.479 10.619 1.00 1.71 H new ATOM 0 HD11 LEU A 83 2.187 -2.023 10.644 1.00 1.82 H new ATOM 0 HD12 LEU A 83 0.906 -3.016 11.377 1.00 1.82 H new ATOM 0 HD13 LEU A 83 2.027 -2.103 12.414 1.00 1.82 H new ATOM 0 HD21 LEU A 83 4.525 -2.724 10.712 1.00 2.21 H new ATOM 0 HD22 LEU A 83 4.458 -2.759 12.490 1.00 2.21 H new ATOM 0 HD23 LEU A 83 5.015 -4.191 11.593 1.00 2.21 H new ATOM 1317 N ASP A 84 1.913 -7.092 14.372 1.00 1.74 N ATOM 1318 CA ASP A 84 1.364 -7.721 15.567 1.00 2.15 C ATOM 1319 C ASP A 84 1.973 -7.137 16.848 1.00 3.75 C ATOM 1320 O ASP A 84 2.840 -7.743 17.480 1.00 4.83 O ATOM 1321 CB ASP A 84 1.501 -9.245 15.488 1.00 2.76 C ATOM 1322 CG ASP A 84 1.074 -9.874 16.796 1.00 3.73 C ATOM 1323 OD1 ASP A 84 0.131 -9.354 17.430 1.00 3.85 O ATOM 1324 OD2 ASP A 84 1.701 -10.871 17.210 1.00 5.13 O ATOM 0 H ASP A 84 1.220 -6.982 13.632 1.00 1.74 H new ATOM 0 HA ASP A 84 0.298 -7.496 15.612 1.00 2.15 H new ATOM 0 HB2 ASP A 84 0.889 -9.631 14.673 1.00 2.76 H new ATOM 0 HB3 ASP A 84 2.534 -9.514 15.266 1.00 2.76 H new ATOM 1329 N ALA A 85 1.525 -5.942 17.218 1.00 4.73 N ATOM 1330 CA ALA A 85 1.886 -5.274 18.452 1.00 6.67 C ATOM 1331 C ALA A 85 0.819 -4.218 18.685 1.00 7.87 C ATOM 1332 O ALA A 85 0.123 -3.848 17.740 1.00 8.20 O ATOM 1333 CB ALA A 85 3.271 -4.632 18.344 1.00 7.78 C ATOM 1334 OXT ALA A 85 0.496 -3.914 19.823 1.00 8.86 O ATOM 0 H ALA A 85 0.880 -5.398 16.645 1.00 4.73 H new ATOM 0 HA ALA A 85 1.936 -5.979 19.282 1.00 6.67 H new ATOM 0 HB1 ALA A 85 3.517 -4.138 19.284 1.00 7.78 H new ATOM 0 HB2 ALA A 85 4.013 -5.402 18.134 1.00 7.78 H new ATOM 0 HB3 ALA A 85 3.270 -3.899 17.538 1.00 7.78 H new TER 1340 ALA A 85 HETATM 1341 N1 GSH A 86 -6.016 -4.845 -3.828 1.00 3.10 N HETATM 1342 CA1 GSH A 86 -7.357 -4.604 -3.346 1.00 1.67 C HETATM 1343 C1 GSH A 86 -7.017 -4.311 -1.904 1.00 2.44 C HETATM 1344 O11 GSH A 86 -6.671 -5.284 -1.237 1.00 2.68 O HETATM 1345 O12 GSH A 86 -6.406 -3.259 -1.765 1.00 3.98 O HETATM 1346 CB1 GSH A 86 -8.318 -5.809 -3.480 1.00 1.16 C HETATM 1347 CG1 GSH A 86 -8.356 -6.514 -4.842 1.00 1.79 C HETATM 1348 CD1 GSH A 86 -9.251 -5.894 -5.920 1.00 1.43 C HETATM 1349 OE1 GSH A 86 -9.780 -6.614 -6.765 1.00 1.84 O HETATM 1350 N2 GSH A 86 -9.414 -4.571 -5.933 1.00 1.16 N HETATM 1351 CA2 GSH A 86 -10.096 -3.854 -7.012 1.00 1.13 C HETATM 1352 C2 GSH A 86 -9.049 -3.318 -7.979 1.00 1.13 C HETATM 1353 O2 GSH A 86 -7.966 -2.961 -7.525 1.00 1.27 O HETATM 1354 CB2 GSH A 86 -10.884 -2.687 -6.430 1.00 1.49 C HETATM 1355 SG2 GSH A 86 -11.532 -1.573 -7.692 1.00 2.12 S HETATM 1356 N3 GSH A 86 -9.327 -3.285 -9.279 1.00 1.55 N HETATM 1357 CA3 GSH A 86 -8.414 -2.782 -10.291 1.00 2.01 C HETATM 1358 C3 GSH A 86 -9.239 -2.145 -11.399 1.00 2.85 C HETATM 1359 O31 GSH A 86 -10.459 -2.283 -11.368 1.00 3.70 O HETATM 1360 O32 GSH A 86 -8.692 -1.856 -12.457 1.00 3.40 O HETATM 0 HN12 GSH A 86 -5.861 -5.082 -4.808 1.00 3.10 H new HETATM 0 HN11 GSH A 86 -5.224 -4.778 -3.188 1.00 3.10 H new HETATM 0 HG13 GSH A 86 -7.338 -6.557 -5.230 1.00 1.79 H new HETATM 0 HG12 GSH A 86 -8.680 -7.542 -4.683 1.00 1.79 H new HETATM 0 HB23 GSH A 86 -11.712 -3.075 -5.836 1.00 1.49 H new HETATM 0 HB22 GSH A 86 -10.242 -2.125 -5.752 1.00 1.49 H new HETATM 0 HB13 GSH A 86 -8.047 -6.545 -2.723 1.00 1.16 H new HETATM 0 HB12 GSH A 86 -9.326 -5.467 -3.246 1.00 1.16 H new HETATM 0 HA32 GSH A 86 -7.731 -2.052 -9.858 1.00 2.01 H new HETATM 0 HA31 GSH A 86 -7.804 -3.592 -10.689 1.00 2.01 H new HETATM 0 HN3 GSH A 86 -10.236 -3.634 -9.584 1.00 1.55 H new HETATM 0 HN2 GSH A 86 -9.045 -4.030 -5.151 1.00 1.16 H new HETATM 0 HA2 GSH A 86 -10.778 -4.528 -7.531 1.00 1.13 H new HETATM 0 HA1 GSH A 86 -7.901 -3.835 -3.893 1.00 1.67 H new