USER MOD reduce.3.24.130724 H: found=0, std=0, add=672, rem=0, adj=19 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 Single : A 1 MET CE :methyl 179:sc= 0 (180deg=-0.00187) USER MOD Single : A 1 MET N :NH3+ 162:sc= 0.0114 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.466 K(o=-0.47,f=-5.4!) USER MOD Single : A 3 THR OG1 : rot 18:sc= 0.513 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0937 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -81:sc= 0.531 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00759) USER MOD Single : A 25 SER OG : rot -52:sc= 1.23 USER MOD Single : A 26 ASN : amide:sc= -0.0901 X(o=-0.09,f=-0.074) USER MOD Single : A 32 GLN : amide:sc= 0.318 K(o=0.32,f=-4.6!) USER MOD Single : A 33 TYR OH : rot -38:sc= 1.33 USER MOD Single : A 34 GLN : amide:sc= -5.08! C(o=-5.1!,f=-5!) USER MOD Single : A 35 TYR OH : rot 180:sc= 0.902 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.598 USER MOD Single : A 45 LYS NZ :NH3+ -178:sc= 1.21 (180deg=1.2) USER MOD Single : A 49 GLN : amide:sc= -0.415 X(o=-0.41,f=-0.11) USER MOD Single : A 50 GLN : amide:sc= -0.306 X(o=-0.31,f=-0.29) USER MOD Single : A 51 LYS NZ :NH3+ 157:sc= 1.3 (180deg=0.385) USER MOD Single : A 54 LYS NZ :NH3+ -143:sc= 1.17 (180deg=0.225) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.00667 USER MOD Single : A 61 GLN : amide:sc= -2.13 K(o=-2.1,f=-5.3!) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 68 HIS : no HE2:sc= -3.01! C(o=-3!,f=-7.2!) USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.148) USER MOD Single : A 82 ASN : amide:sc= -0.654 X(o=-0.65,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.742 2.803 11.179 1.00 2.01 N ATOM 2 CA MET A 1 9.137 2.079 10.051 1.00 1.53 C ATOM 3 C MET A 1 8.233 3.028 9.258 1.00 1.35 C ATOM 4 O MET A 1 7.872 4.098 9.746 1.00 1.78 O ATOM 5 CB MET A 1 8.450 0.753 10.447 1.00 1.48 C ATOM 6 CG MET A 1 7.834 0.708 11.851 1.00 2.57 C ATOM 7 SD MET A 1 6.726 -0.681 12.188 1.00 2.69 S ATOM 8 CE MET A 1 7.836 -2.083 11.988 1.00 2.72 C ATOM 0 H1 MET A 1 10.098 2.121 11.879 1.00 2.01 H new ATOM 0 H2 MET A 1 10.530 3.388 10.834 1.00 2.01 H new ATOM 0 H3 MET A 1 9.027 3.413 11.623 1.00 2.01 H new ATOM 0 HA MET A 1 9.944 1.751 9.396 1.00 1.53 H new ATOM 0 HB2 MET A 1 7.665 0.542 9.721 1.00 1.48 H new ATOM 0 HB3 MET A 1 9.182 -0.051 10.367 1.00 1.48 H new ATOM 0 HG2 MET A 1 8.644 0.686 12.581 1.00 2.57 H new ATOM 0 HG3 MET A 1 7.283 1.634 12.014 1.00 2.57 H new ATOM 0 HE1 MET A 1 7.293 -3.008 12.184 1.00 2.72 H new ATOM 0 HE2 MET A 1 8.223 -2.098 10.969 1.00 2.72 H new ATOM 0 HE3 MET A 1 8.665 -1.994 12.690 1.00 2.72 H new ATOM 20 N GLN A 2 7.903 2.666 8.024 1.00 1.02 N ATOM 21 CA GLN A 2 7.415 3.575 6.992 1.00 0.72 C ATOM 22 C GLN A 2 6.560 2.784 6.007 1.00 0.72 C ATOM 23 O GLN A 2 6.603 1.552 5.970 1.00 1.35 O ATOM 24 CB GLN A 2 8.633 4.212 6.289 1.00 0.78 C ATOM 25 CG GLN A 2 8.508 5.733 6.148 1.00 1.03 C ATOM 26 CD GLN A 2 7.353 6.116 5.237 1.00 1.52 C ATOM 27 OE1 GLN A 2 6.304 6.548 5.695 1.00 3.13 O ATOM 28 NE2 GLN A 2 7.456 5.840 3.948 1.00 2.59 N ATOM 0 H GLN A 2 7.970 1.700 7.703 1.00 1.02 H new ATOM 0 HA GLN A 2 6.802 4.368 7.421 1.00 0.72 H new ATOM 0 HB2 GLN A 2 9.536 3.977 6.852 1.00 0.78 H new ATOM 0 HB3 GLN A 2 8.749 3.768 5.300 1.00 0.78 H new ATOM 0 HG2 GLN A 2 8.360 6.179 7.131 1.00 1.03 H new ATOM 0 HG3 GLN A 2 9.437 6.140 5.749 1.00 1.03 H new ATOM 0 HE21 GLN A 2 8.333 5.480 3.572 1.00 2.59 H new ATOM 0 HE22 GLN A 2 6.658 5.987 3.330 1.00 2.59 H new ATOM 37 N THR A 3 5.764 3.471 5.197 1.00 0.67 N ATOM 38 CA THR A 3 5.023 2.871 4.110 1.00 0.78 C ATOM 39 C THR A 3 4.937 3.858 2.948 1.00 0.90 C ATOM 40 O THR A 3 4.932 5.073 3.135 1.00 1.42 O ATOM 41 CB THR A 3 3.663 2.394 4.643 1.00 0.86 C ATOM 42 OG1 THR A 3 3.854 1.191 5.365 1.00 1.18 O ATOM 43 CG2 THR A 3 2.625 2.127 3.557 1.00 1.29 C ATOM 0 H THR A 3 5.617 4.477 5.284 1.00 0.67 H new ATOM 0 HA THR A 3 5.527 1.989 3.714 1.00 0.78 H new ATOM 0 HB THR A 3 3.278 3.203 5.264 1.00 0.86 H new ATOM 0 HG1 THR A 3 4.801 1.096 5.598 1.00 1.18 H new ATOM 0 HG21 THR A 3 1.694 1.794 4.017 1.00 1.29 H new ATOM 0 HG22 THR A 3 2.444 3.042 2.993 1.00 1.29 H new ATOM 0 HG23 THR A 3 2.994 1.353 2.884 1.00 1.29 H new ATOM 51 N VAL A 4 4.896 3.330 1.732 1.00 0.63 N ATOM 52 CA VAL A 4 4.664 4.082 0.519 1.00 0.63 C ATOM 53 C VAL A 4 3.352 3.533 -0.043 1.00 0.52 C ATOM 54 O VAL A 4 3.078 2.345 0.123 1.00 0.55 O ATOM 55 CB VAL A 4 5.870 3.869 -0.421 1.00 0.75 C ATOM 56 CG1 VAL A 4 5.749 4.529 -1.799 1.00 1.06 C ATOM 57 CG2 VAL A 4 7.187 4.322 0.228 1.00 0.94 C ATOM 0 H VAL A 4 5.028 2.333 1.564 1.00 0.63 H new ATOM 0 HA VAL A 4 4.575 5.159 0.665 1.00 0.63 H new ATOM 0 HB VAL A 4 5.874 2.792 -0.586 1.00 0.75 H new ATOM 0 HG11 VAL A 4 6.646 4.320 -2.382 1.00 1.06 H new ATOM 0 HG12 VAL A 4 4.878 4.130 -2.318 1.00 1.06 H new ATOM 0 HG13 VAL A 4 5.637 5.606 -1.678 1.00 1.06 H new ATOM 0 HG21 VAL A 4 8.011 4.155 -0.466 1.00 0.94 H new ATOM 0 HG22 VAL A 4 7.127 5.383 0.471 1.00 0.94 H new ATOM 0 HG23 VAL A 4 7.359 3.750 1.140 1.00 0.94 H new ATOM 67 N ILE A 5 2.517 4.377 -0.646 1.00 0.63 N ATOM 68 CA ILE A 5 1.190 4.025 -1.133 1.00 0.58 C ATOM 69 C ILE A 5 1.104 4.611 -2.534 1.00 0.59 C ATOM 70 O ILE A 5 1.683 5.669 -2.766 1.00 0.98 O ATOM 71 CB ILE A 5 0.109 4.605 -0.194 1.00 0.71 C ATOM 72 CG1 ILE A 5 0.368 4.141 1.247 1.00 0.96 C ATOM 73 CG2 ILE A 5 -1.313 4.274 -0.682 1.00 0.81 C ATOM 74 CD1 ILE A 5 -0.857 4.231 2.163 1.00 1.30 C ATOM 0 H ILE A 5 2.755 5.355 -0.813 1.00 0.63 H new ATOM 0 HA ILE A 5 1.024 2.948 -1.156 1.00 0.58 H new ATOM 0 HB ILE A 5 0.176 5.693 -0.210 1.00 0.71 H new ATOM 0 HG12 ILE A 5 0.719 3.109 1.228 1.00 0.96 H new ATOM 0 HG13 ILE A 5 1.171 4.743 1.672 1.00 0.96 H new ATOM 0 HG21 ILE A 5 -2.042 4.700 0.007 1.00 0.81 H new ATOM 0 HG22 ILE A 5 -1.464 4.695 -1.676 1.00 0.81 H new ATOM 0 HG23 ILE A 5 -1.441 3.192 -0.722 1.00 0.81 H new ATOM 0 HD11 ILE A 5 -0.591 3.885 3.162 1.00 1.30 H new ATOM 0 HD12 ILE A 5 -1.197 5.265 2.216 1.00 1.30 H new ATOM 0 HD13 ILE A 5 -1.656 3.606 1.764 1.00 1.30 H new ATOM 86 N PHE A 6 0.431 3.924 -3.455 1.00 0.91 N ATOM 87 CA PHE A 6 0.397 4.252 -4.862 1.00 0.95 C ATOM 88 C PHE A 6 -1.059 4.504 -5.295 1.00 1.32 C ATOM 89 O PHE A 6 -1.858 3.569 -5.331 1.00 1.69 O ATOM 90 CB PHE A 6 1.019 3.050 -5.579 1.00 1.07 C ATOM 91 CG PHE A 6 2.542 3.043 -5.599 1.00 0.97 C ATOM 92 CD1 PHE A 6 3.271 2.745 -4.431 1.00 2.31 C ATOM 93 CD2 PHE A 6 3.238 3.251 -6.806 1.00 2.64 C ATOM 94 CE1 PHE A 6 4.668 2.613 -4.485 1.00 2.54 C ATOM 95 CE2 PHE A 6 4.628 3.064 -6.868 1.00 2.71 C ATOM 96 CZ PHE A 6 5.335 2.697 -5.716 1.00 1.62 C ATOM 0 H PHE A 6 -0.121 3.098 -3.225 1.00 0.91 H new ATOM 0 HA PHE A 6 0.950 5.160 -5.102 1.00 0.95 H new ATOM 0 HB2 PHE A 6 0.671 2.136 -5.098 1.00 1.07 H new ATOM 0 HB3 PHE A 6 0.655 3.028 -6.606 1.00 1.07 H new ATOM 0 HD1 PHE A 6 2.754 2.618 -3.491 1.00 2.31 H new ATOM 0 HD2 PHE A 6 2.698 3.557 -7.690 1.00 2.64 H new ATOM 0 HE1 PHE A 6 5.230 2.447 -3.578 1.00 2.54 H new ATOM 0 HE2 PHE A 6 5.151 3.203 -7.802 1.00 2.71 H new ATOM 0 HZ PHE A 6 6.391 2.479 -5.775 1.00 1.62 H new ATOM 106 N GLY A 7 -1.374 5.768 -5.598 1.00 1.48 N ATOM 107 CA GLY A 7 -2.639 6.377 -6.021 1.00 2.19 C ATOM 108 C GLY A 7 -3.860 5.468 -6.147 1.00 1.37 C ATOM 109 O GLY A 7 -3.931 4.636 -7.055 1.00 2.20 O ATOM 0 H GLY A 7 -0.648 6.483 -5.545 1.00 1.48 H new ATOM 0 HA2 GLY A 7 -2.883 7.169 -5.313 1.00 2.19 H new ATOM 0 HA3 GLY A 7 -2.475 6.853 -6.988 1.00 2.19 H new ATOM 113 N ARG A 8 -4.871 5.690 -5.307 1.00 1.95 N ATOM 114 CA ARG A 8 -6.191 5.093 -5.424 1.00 2.01 C ATOM 115 C ARG A 8 -7.247 6.179 -5.586 1.00 2.31 C ATOM 116 O ARG A 8 -7.653 6.791 -4.601 1.00 3.76 O ATOM 117 CB ARG A 8 -6.496 4.264 -4.173 1.00 3.69 C ATOM 118 CG ARG A 8 -5.699 2.961 -4.142 1.00 4.75 C ATOM 119 CD ARG A 8 -6.407 1.788 -4.836 1.00 5.85 C ATOM 120 NE ARG A 8 -6.786 2.049 -6.241 1.00 6.34 N ATOM 121 CZ ARG A 8 -8.029 2.353 -6.661 1.00 7.30 C ATOM 122 NH1 ARG A 8 -9.009 2.509 -5.774 1.00 7.94 N ATOM 123 NH2 ARG A 8 -8.302 2.508 -7.957 1.00 8.18 N ATOM 0 H ARG A 8 -4.786 6.311 -4.502 1.00 1.95 H new ATOM 0 HA ARG A 8 -6.209 4.447 -6.302 1.00 2.01 H new ATOM 0 HB2 ARG A 8 -6.266 4.851 -3.284 1.00 3.69 H new ATOM 0 HB3 ARG A 8 -7.562 4.038 -4.139 1.00 3.69 H new ATOM 0 HG2 ARG A 8 -4.733 3.125 -4.620 1.00 4.75 H new ATOM 0 HG3 ARG A 8 -5.500 2.692 -3.105 1.00 4.75 H new ATOM 0 HD2 ARG A 8 -5.754 0.916 -4.804 1.00 5.85 H new ATOM 0 HD3 ARG A 8 -7.304 1.535 -4.271 1.00 5.85 H new ATOM 0 HE ARG A 8 -6.050 1.995 -6.946 1.00 6.34 H new ATOM 0 HH11 ARG A 8 -8.818 2.398 -4.778 1.00 7.94 H new ATOM 0 HH12 ARG A 8 -9.951 2.739 -6.090 1.00 7.94 H new ATOM 0 HH21 ARG A 8 -7.563 2.396 -8.651 1.00 8.18 H new ATOM 0 HH22 ARG A 8 -9.250 2.738 -8.254 1.00 8.18 H new ATOM 137 N SER A 9 -7.717 6.371 -6.814 1.00 2.42 N ATOM 138 CA SER A 9 -8.860 7.212 -7.106 1.00 3.37 C ATOM 139 C SER A 9 -10.154 6.416 -6.871 1.00 2.81 C ATOM 140 O SER A 9 -10.516 6.124 -5.729 1.00 3.35 O ATOM 141 CB SER A 9 -8.703 7.750 -8.535 1.00 4.46 C ATOM 142 OG SER A 9 -8.416 6.695 -9.445 1.00 4.88 O ATOM 0 H SER A 9 -7.306 5.939 -7.641 1.00 2.42 H new ATOM 0 HA SER A 9 -8.917 8.074 -6.441 1.00 3.37 H new ATOM 0 HB2 SER A 9 -9.618 8.259 -8.839 1.00 4.46 H new ATOM 0 HB3 SER A 9 -7.902 8.489 -8.564 1.00 4.46 H new ATOM 0 HG SER A 9 -8.322 7.060 -10.350 1.00 4.88 H new ATOM 148 N GLY A 10 -10.849 6.027 -7.940 1.00 2.89 N ATOM 149 CA GLY A 10 -12.132 5.341 -7.848 1.00 2.66 C ATOM 150 C GLY A 10 -11.961 3.890 -7.397 1.00 2.21 C ATOM 151 O GLY A 10 -10.856 3.359 -7.452 1.00 3.06 O ATOM 0 H GLY A 10 -10.534 6.181 -8.898 1.00 2.89 H new ATOM 0 HA2 GLY A 10 -12.778 5.868 -7.145 1.00 2.66 H new ATOM 0 HA3 GLY A 10 -12.629 5.365 -8.818 1.00 2.66 H new ATOM 155 N CYS A 11 -13.052 3.264 -6.954 1.00 2.12 N ATOM 156 CA CYS A 11 -13.180 1.952 -6.307 1.00 1.73 C ATOM 157 C CYS A 11 -13.008 2.092 -4.796 1.00 1.69 C ATOM 158 O CYS A 11 -11.876 2.259 -4.342 1.00 1.73 O ATOM 159 CB CYS A 11 -12.264 0.838 -6.822 1.00 1.95 C ATOM 160 SG CYS A 11 -12.504 -0.661 -5.833 1.00 1.57 S ATOM 0 H CYS A 11 -13.965 3.708 -7.048 1.00 2.12 H new ATOM 0 HA CYS A 11 -14.185 1.627 -6.575 1.00 1.73 H new ATOM 0 HB2 CYS A 11 -12.481 0.632 -7.870 1.00 1.95 H new ATOM 0 HB3 CYS A 11 -11.223 1.157 -6.769 1.00 1.95 H new ATOM 165 N PRO A 12 -14.095 2.049 -4.010 1.00 1.71 N ATOM 166 CA PRO A 12 -14.079 2.480 -2.621 1.00 1.88 C ATOM 167 C PRO A 12 -13.373 1.485 -1.703 1.00 1.70 C ATOM 168 O PRO A 12 -12.455 1.858 -0.983 1.00 1.74 O ATOM 169 CB PRO A 12 -15.553 2.674 -2.248 1.00 2.23 C ATOM 170 CG PRO A 12 -16.305 1.716 -3.170 1.00 2.02 C ATOM 171 CD PRO A 12 -15.454 1.738 -4.438 1.00 1.77 C ATOM 0 HA PRO A 12 -13.508 3.400 -2.497 1.00 1.88 H new ATOM 0 HB2 PRO A 12 -15.732 2.439 -1.199 1.00 2.23 H new ATOM 0 HB3 PRO A 12 -15.870 3.705 -2.402 1.00 2.23 H new ATOM 0 HG2 PRO A 12 -16.374 0.715 -2.745 1.00 2.02 H new ATOM 0 HG3 PRO A 12 -17.324 2.052 -3.360 1.00 2.02 H new ATOM 0 HD2 PRO A 12 -15.491 0.776 -4.948 1.00 1.77 H new ATOM 0 HD3 PRO A 12 -15.822 2.486 -5.141 1.00 1.77 H new ATOM 179 N TYR A 13 -13.796 0.222 -1.721 1.00 1.65 N ATOM 180 CA TYR A 13 -13.383 -0.788 -0.748 1.00 1.80 C ATOM 181 C TYR A 13 -11.847 -0.878 -0.676 1.00 1.48 C ATOM 182 O TYR A 13 -11.275 -1.001 0.404 1.00 1.81 O ATOM 183 CB TYR A 13 -14.071 -2.103 -1.142 1.00 2.11 C ATOM 184 CG TYR A 13 -14.011 -3.272 -0.172 1.00 2.15 C ATOM 185 CD1 TYR A 13 -14.592 -3.140 1.105 1.00 3.72 C ATOM 186 CD2 TYR A 13 -13.630 -4.555 -0.612 1.00 2.06 C ATOM 187 CE1 TYR A 13 -14.652 -4.244 1.975 1.00 3.96 C ATOM 188 CE2 TYR A 13 -13.679 -5.654 0.260 1.00 2.35 C ATOM 189 CZ TYR A 13 -14.126 -5.483 1.576 1.00 2.78 C ATOM 190 OH TYR A 13 -14.125 -6.541 2.437 1.00 3.17 O ATOM 0 H TYR A 13 -14.445 -0.134 -2.423 1.00 1.65 H new ATOM 0 HA TYR A 13 -13.692 -0.529 0.265 1.00 1.80 H new ATOM 0 HB2 TYR A 13 -15.122 -1.883 -1.332 1.00 2.11 H new ATOM 0 HB3 TYR A 13 -13.639 -2.433 -2.086 1.00 2.11 H new ATOM 0 HD1 TYR A 13 -14.993 -2.187 1.417 1.00 3.72 H new ATOM 0 HD2 TYR A 13 -13.297 -4.694 -1.630 1.00 2.06 H new ATOM 0 HE1 TYR A 13 -15.103 -4.138 2.951 1.00 3.96 H new ATOM 0 HE2 TYR A 13 -13.372 -6.631 -0.084 1.00 2.35 H new ATOM 0 HH TYR A 13 -13.725 -7.320 1.997 1.00 3.17 H new ATOM 200 N SER A 14 -11.164 -0.677 -1.804 1.00 1.05 N ATOM 201 CA SER A 14 -9.731 -0.793 -1.941 1.00 0.99 C ATOM 202 C SER A 14 -9.008 0.238 -1.089 1.00 0.74 C ATOM 203 O SER A 14 -7.986 -0.039 -0.458 1.00 0.85 O ATOM 204 CB SER A 14 -9.488 -0.556 -3.427 1.00 1.02 C ATOM 205 OG SER A 14 -9.620 0.800 -3.816 1.00 1.49 O ATOM 0 H SER A 14 -11.623 -0.419 -2.677 1.00 1.05 H new ATOM 0 HA SER A 14 -9.354 -1.758 -1.603 1.00 0.99 H new ATOM 0 HB2 SER A 14 -8.486 -0.902 -3.682 1.00 1.02 H new ATOM 0 HB3 SER A 14 -10.190 -1.160 -4.002 1.00 1.02 H new ATOM 0 HG SER A 14 -10.568 1.013 -3.943 1.00 1.49 H new ATOM 211 N VAL A 15 -9.570 1.441 -1.092 1.00 0.58 N ATOM 212 CA VAL A 15 -9.087 2.563 -0.303 1.00 0.61 C ATOM 213 C VAL A 15 -8.951 2.175 1.171 1.00 0.48 C ATOM 214 O VAL A 15 -8.123 2.753 1.870 1.00 0.51 O ATOM 215 CB VAL A 15 -9.986 3.799 -0.490 1.00 0.85 C ATOM 216 CG1 VAL A 15 -9.437 4.983 0.309 1.00 1.21 C ATOM 217 CG2 VAL A 15 -10.074 4.204 -1.968 1.00 0.97 C ATOM 0 H VAL A 15 -10.390 1.666 -1.655 1.00 0.58 H new ATOM 0 HA VAL A 15 -8.093 2.830 -0.662 1.00 0.61 H new ATOM 0 HB VAL A 15 -10.981 3.535 -0.131 1.00 0.85 H new ATOM 0 HG11 VAL A 15 -10.083 5.849 0.167 1.00 1.21 H new ATOM 0 HG12 VAL A 15 -9.405 4.724 1.367 1.00 1.21 H new ATOM 0 HG13 VAL A 15 -8.431 5.220 -0.037 1.00 1.21 H new ATOM 0 HG21 VAL A 15 -10.716 5.080 -2.068 1.00 0.97 H new ATOM 0 HG22 VAL A 15 -9.077 4.440 -2.340 1.00 0.97 H new ATOM 0 HG23 VAL A 15 -10.492 3.380 -2.547 1.00 0.97 H new ATOM 227 N ARG A 16 -9.697 1.182 1.657 1.00 0.45 N ATOM 228 CA ARG A 16 -9.572 0.760 3.042 1.00 0.49 C ATOM 229 C ARG A 16 -8.144 0.352 3.408 1.00 0.36 C ATOM 230 O ARG A 16 -7.777 0.430 4.570 1.00 0.38 O ATOM 231 CB ARG A 16 -10.565 -0.349 3.373 1.00 0.78 C ATOM 232 CG ARG A 16 -11.990 0.213 3.275 1.00 1.80 C ATOM 233 CD ARG A 16 -13.071 -0.797 3.659 1.00 2.33 C ATOM 234 NE ARG A 16 -12.892 -1.289 5.032 1.00 1.99 N ATOM 235 CZ ARG A 16 -12.756 -2.573 5.402 1.00 2.63 C ATOM 236 NH1 ARG A 16 -12.610 -3.549 4.504 1.00 3.62 N ATOM 237 NH2 ARG A 16 -12.780 -2.859 6.699 1.00 3.37 N ATOM 0 H ARG A 16 -10.386 0.663 1.114 1.00 0.45 H new ATOM 0 HA ARG A 16 -9.814 1.628 3.655 1.00 0.49 H new ATOM 0 HB2 ARG A 16 -10.441 -1.184 2.683 1.00 0.78 H new ATOM 0 HB3 ARG A 16 -10.380 -0.734 4.376 1.00 0.78 H new ATOM 0 HG2 ARG A 16 -12.073 1.086 3.922 1.00 1.80 H new ATOM 0 HG3 ARG A 16 -12.168 0.554 2.255 1.00 1.80 H new ATOM 0 HD2 ARG A 16 -14.053 -0.333 3.564 1.00 2.33 H new ATOM 0 HD3 ARG A 16 -13.047 -1.637 2.965 1.00 2.33 H new ATOM 0 HE ARG A 16 -12.869 -0.590 5.774 1.00 1.99 H new ATOM 0 HH11 ARG A 16 -12.600 -3.328 3.508 1.00 3.62 H new ATOM 0 HH12 ARG A 16 -12.509 -4.516 4.813 1.00 3.62 H new ATOM 0 HH21 ARG A 16 -12.899 -2.112 7.384 1.00 3.37 H new ATOM 0 HH22 ARG A 16 -12.679 -3.825 7.010 1.00 3.37 H new ATOM 251 N ALA A 17 -7.312 -0.051 2.450 1.00 0.40 N ATOM 252 CA ALA A 17 -5.893 -0.253 2.721 1.00 0.44 C ATOM 253 C ALA A 17 -5.217 1.059 3.146 1.00 0.42 C ATOM 254 O ALA A 17 -4.426 1.099 4.084 1.00 0.45 O ATOM 255 CB ALA A 17 -5.214 -0.807 1.472 1.00 0.52 C ATOM 0 H ALA A 17 -7.593 -0.242 1.488 1.00 0.40 H new ATOM 0 HA ALA A 17 -5.794 -0.963 3.542 1.00 0.44 H new ATOM 0 HB1 ALA A 17 -4.153 -0.959 1.672 1.00 0.52 H new ATOM 0 HB2 ALA A 17 -5.672 -1.758 1.200 1.00 0.52 H new ATOM 0 HB3 ALA A 17 -5.331 -0.100 0.650 1.00 0.52 H new ATOM 261 N LYS A 18 -5.496 2.143 2.425 1.00 0.43 N ATOM 262 CA LYS A 18 -4.941 3.453 2.728 1.00 0.52 C ATOM 263 C LYS A 18 -5.485 3.897 4.083 1.00 0.46 C ATOM 264 O LYS A 18 -4.745 4.379 4.937 1.00 0.51 O ATOM 265 CB LYS A 18 -5.307 4.417 1.589 1.00 0.72 C ATOM 266 CG LYS A 18 -5.078 5.894 1.931 1.00 1.01 C ATOM 267 CD LYS A 18 -5.041 6.739 0.647 1.00 1.71 C ATOM 268 CE LYS A 18 -5.910 7.999 0.747 1.00 2.05 C ATOM 269 NZ LYS A 18 -7.352 7.707 0.674 1.00 3.04 N ATOM 0 H LYS A 18 -6.114 2.134 1.614 1.00 0.43 H new ATOM 0 HA LYS A 18 -3.853 3.433 2.797 1.00 0.52 H new ATOM 0 HB2 LYS A 18 -4.719 4.163 0.707 1.00 0.72 H new ATOM 0 HB3 LYS A 18 -6.355 4.273 1.326 1.00 0.72 H new ATOM 0 HG2 LYS A 18 -5.873 6.250 2.586 1.00 1.01 H new ATOM 0 HG3 LYS A 18 -4.141 6.007 2.476 1.00 1.01 H new ATOM 0 HD2 LYS A 18 -4.011 7.028 0.436 1.00 1.71 H new ATOM 0 HD3 LYS A 18 -5.381 6.133 -0.193 1.00 1.71 H new ATOM 0 HE2 LYS A 18 -5.695 8.509 1.686 1.00 2.05 H new ATOM 0 HE3 LYS A 18 -5.642 8.684 -0.057 1.00 2.05 H new ATOM 0 HZ1 LYS A 18 -7.890 8.594 0.747 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 -7.567 7.245 -0.232 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 -7.618 7.076 1.456 1.00 3.04 H new ATOM 283 N ASP A 19 -6.790 3.723 4.268 1.00 0.44 N ATOM 284 CA ASP A 19 -7.431 4.016 5.543 1.00 0.48 C ATOM 285 C ASP A 19 -6.756 3.229 6.672 1.00 0.43 C ATOM 286 O ASP A 19 -6.443 3.773 7.723 1.00 0.48 O ATOM 287 CB ASP A 19 -8.927 3.705 5.465 1.00 0.58 C ATOM 288 CG ASP A 19 -9.708 4.312 6.609 1.00 1.06 C ATOM 289 OD1 ASP A 19 -9.288 5.363 7.137 1.00 2.55 O ATOM 290 OD2 ASP A 19 -10.823 3.808 6.864 1.00 1.63 O ATOM 0 H ASP A 19 -7.425 3.379 3.548 1.00 0.44 H new ATOM 0 HA ASP A 19 -7.318 5.078 5.762 1.00 0.48 H new ATOM 0 HB2 ASP A 19 -9.323 4.079 4.521 1.00 0.58 H new ATOM 0 HB3 ASP A 19 -9.070 2.624 5.465 1.00 0.58 H new ATOM 295 N LEU A 20 -6.473 1.948 6.445 1.00 0.39 N ATOM 296 CA LEU A 20 -5.756 1.104 7.389 1.00 0.40 C ATOM 297 C LEU A 20 -4.423 1.755 7.741 1.00 0.35 C ATOM 298 O LEU A 20 -4.103 1.915 8.915 1.00 0.38 O ATOM 299 CB LEU A 20 -5.584 -0.319 6.842 1.00 0.44 C ATOM 300 CG LEU A 20 -4.949 -1.305 7.838 1.00 0.55 C ATOM 301 CD1 LEU A 20 -5.645 -1.316 9.206 1.00 1.59 C ATOM 302 CD2 LEU A 20 -4.989 -2.723 7.255 1.00 1.66 C ATOM 0 H LEU A 20 -6.740 1.464 5.588 1.00 0.39 H new ATOM 0 HA LEU A 20 -6.340 1.010 8.305 1.00 0.40 H new ATOM 0 HB2 LEU A 20 -6.560 -0.701 6.542 1.00 0.44 H new ATOM 0 HB3 LEU A 20 -4.967 -0.279 5.944 1.00 0.44 H new ATOM 0 HG LEU A 20 -3.923 -0.971 7.995 1.00 0.55 H new ATOM 0 HD11 LEU A 20 -5.149 -2.032 9.861 1.00 1.59 H new ATOM 0 HD12 LEU A 20 -5.592 -0.322 9.649 1.00 1.59 H new ATOM 0 HD13 LEU A 20 -6.689 -1.602 9.081 1.00 1.59 H new ATOM 0 HD21 LEU A 20 -4.539 -3.420 7.962 1.00 1.66 H new ATOM 0 HD22 LEU A 20 -6.024 -3.011 7.070 1.00 1.66 H new ATOM 0 HD23 LEU A 20 -4.433 -2.747 6.318 1.00 1.66 H new ATOM 314 N ALA A 21 -3.660 2.172 6.729 1.00 0.34 N ATOM 315 CA ALA A 21 -2.423 2.919 6.955 1.00 0.41 C ATOM 316 C ALA A 21 -2.667 4.141 7.848 1.00 0.38 C ATOM 317 O ALA A 21 -1.853 4.434 8.722 1.00 0.39 O ATOM 318 CB ALA A 21 -1.751 3.322 5.638 1.00 0.57 C ATOM 0 H ALA A 21 -3.877 2.005 5.746 1.00 0.34 H new ATOM 0 HA ALA A 21 -1.736 2.253 7.478 1.00 0.41 H new ATOM 0 HB1 ALA A 21 -0.836 3.875 5.851 1.00 0.57 H new ATOM 0 HB2 ALA A 21 -1.509 2.427 5.064 1.00 0.57 H new ATOM 0 HB3 ALA A 21 -2.429 3.951 5.061 1.00 0.57 H new ATOM 324 N GLU A 22 -3.776 4.853 7.636 1.00 0.52 N ATOM 325 CA GLU A 22 -4.094 6.050 8.398 1.00 0.72 C ATOM 326 C GLU A 22 -4.279 5.642 9.872 1.00 0.71 C ATOM 327 O GLU A 22 -3.674 6.252 10.750 1.00 0.76 O ATOM 328 CB GLU A 22 -5.318 6.750 7.778 1.00 0.94 C ATOM 329 CG GLU A 22 -5.797 7.990 8.540 1.00 1.21 C ATOM 330 CD GLU A 22 -4.877 9.170 8.312 1.00 1.96 C ATOM 331 OE1 GLU A 22 -4.368 9.308 7.181 1.00 2.74 O ATOM 332 OE2 GLU A 22 -4.768 10.003 9.235 1.00 3.47 O ATOM 0 H GLU A 22 -4.474 4.612 6.932 1.00 0.52 H new ATOM 0 HA GLU A 22 -3.288 6.783 8.363 1.00 0.72 H new ATOM 0 HB2 GLU A 22 -5.075 7.039 6.755 1.00 0.94 H new ATOM 0 HB3 GLU A 22 -6.139 6.035 7.721 1.00 0.94 H new ATOM 0 HG2 GLU A 22 -6.807 8.247 8.220 1.00 1.21 H new ATOM 0 HG3 GLU A 22 -5.847 7.767 9.606 1.00 1.21 H new ATOM 339 N LYS A 23 -5.055 4.594 10.171 1.00 0.79 N ATOM 340 CA LYS A 23 -5.173 4.109 11.552 1.00 0.96 C ATOM 341 C LYS A 23 -3.792 3.765 12.085 1.00 0.81 C ATOM 342 O LYS A 23 -3.373 4.264 13.123 1.00 0.91 O ATOM 343 CB LYS A 23 -6.088 2.876 11.700 1.00 1.29 C ATOM 344 CG LYS A 23 -7.225 2.757 10.689 1.00 1.79 C ATOM 345 CD LYS A 23 -8.081 4.023 10.598 1.00 2.94 C ATOM 346 CE LYS A 23 -9.494 3.769 11.146 1.00 3.74 C ATOM 347 NZ LYS A 23 -9.498 3.405 12.580 1.00 3.95 N ATOM 0 H LYS A 23 -5.603 4.072 9.488 1.00 0.79 H new ATOM 0 HA LYS A 23 -5.632 4.915 12.124 1.00 0.96 H new ATOM 0 HB2 LYS A 23 -5.471 1.980 11.629 1.00 1.29 H new ATOM 0 HB3 LYS A 23 -6.519 2.887 12.701 1.00 1.29 H new ATOM 0 HG2 LYS A 23 -6.808 2.536 9.706 1.00 1.79 H new ATOM 0 HG3 LYS A 23 -7.860 1.915 10.963 1.00 1.79 H new ATOM 0 HD2 LYS A 23 -7.608 4.828 11.160 1.00 2.94 H new ATOM 0 HD3 LYS A 23 -8.142 4.352 9.561 1.00 2.94 H new ATOM 0 HE2 LYS A 23 -10.101 4.663 11.002 1.00 3.74 H new ATOM 0 HE3 LYS A 23 -9.963 2.970 10.572 1.00 3.74 H new ATOM 0 HZ1 LYS A 23 -10.479 3.295 12.908 1.00 3.95 H new ATOM 0 HZ2 LYS A 23 -8.986 2.509 12.712 1.00 3.95 H new ATOM 0 HZ3 LYS A 23 -9.031 4.154 13.130 1.00 3.95 H new ATOM 361 N LEU A 24 -3.068 2.925 11.355 1.00 0.67 N ATOM 362 CA LEU A 24 -1.750 2.476 11.745 1.00 0.77 C ATOM 363 C LEU A 24 -0.825 3.654 12.027 1.00 0.69 C ATOM 364 O LEU A 24 0.073 3.520 12.856 1.00 1.05 O ATOM 365 CB LEU A 24 -1.176 1.550 10.670 1.00 0.83 C ATOM 366 CG LEU A 24 -1.880 0.184 10.628 1.00 1.00 C ATOM 367 CD1 LEU A 24 -1.488 -0.559 9.351 1.00 1.24 C ATOM 368 CD2 LEU A 24 -1.517 -0.696 11.830 1.00 1.39 C ATOM 0 H LEU A 24 -3.388 2.536 10.468 1.00 0.67 H new ATOM 0 HA LEU A 24 -1.833 1.911 12.674 1.00 0.77 H new ATOM 0 HB2 LEU A 24 -1.266 2.031 9.696 1.00 0.83 H new ATOM 0 HB3 LEU A 24 -0.112 1.401 10.855 1.00 0.83 H new ATOM 0 HG LEU A 24 -2.952 0.377 10.655 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -1.989 -1.527 9.325 1.00 1.24 H new ATOM 0 HD12 LEU A 24 -1.787 0.028 8.482 1.00 1.24 H new ATOM 0 HD13 LEU A 24 -0.408 -0.709 9.334 1.00 1.24 H new ATOM 0 HD21 LEU A 24 -2.040 -1.650 11.754 1.00 1.39 H new ATOM 0 HD22 LEU A 24 -0.441 -0.872 11.841 1.00 1.39 H new ATOM 0 HD23 LEU A 24 -1.812 -0.193 12.751 1.00 1.39 H new ATOM 380 N SER A 25 -1.012 4.797 11.359 1.00 0.49 N ATOM 381 CA SER A 25 -0.145 5.938 11.630 1.00 0.59 C ATOM 382 C SER A 25 -0.288 6.350 13.100 1.00 0.96 C ATOM 383 O SER A 25 0.688 6.705 13.754 1.00 1.37 O ATOM 384 CB SER A 25 -0.354 7.070 10.611 1.00 0.97 C ATOM 385 OG SER A 25 -1.473 7.886 10.889 1.00 3.16 O ATOM 0 H SER A 25 -1.731 4.951 10.652 1.00 0.49 H new ATOM 0 HA SER A 25 0.899 5.656 11.491 1.00 0.59 H new ATOM 0 HB2 SER A 25 0.540 7.692 10.584 1.00 0.97 H new ATOM 0 HB3 SER A 25 -0.470 6.636 9.618 1.00 0.97 H new ATOM 0 HG SER A 25 -2.267 7.323 11.008 1.00 3.16 H new ATOM 391 N ASN A 26 -1.510 6.235 13.617 1.00 1.14 N ATOM 392 CA ASN A 26 -1.846 6.468 15.012 1.00 1.68 C ATOM 393 C ASN A 26 -1.349 5.302 15.858 1.00 1.91 C ATOM 394 O ASN A 26 -0.760 5.485 16.920 1.00 2.41 O ATOM 395 CB ASN A 26 -3.373 6.566 15.191 1.00 2.15 C ATOM 396 CG ASN A 26 -4.093 7.405 14.148 1.00 2.23 C ATOM 397 OD1 ASN A 26 -3.597 8.426 13.679 1.00 2.23 O ATOM 398 ND2 ASN A 26 -5.284 6.964 13.759 1.00 2.94 N ATOM 0 H ASN A 26 -2.317 5.968 13.054 1.00 1.14 H new ATOM 0 HA ASN A 26 -1.376 7.401 15.324 1.00 1.68 H new ATOM 0 HB2 ASN A 26 -3.790 5.559 15.176 1.00 2.15 H new ATOM 0 HB3 ASN A 26 -3.582 6.982 16.177 1.00 2.15 H new ATOM 0 HD21 ASN A 26 -5.812 7.477 13.053 1.00 2.94 H new ATOM 0 HD22 ASN A 26 -5.671 6.113 14.166 1.00 2.94 H new ATOM 405 N GLU A 27 -1.681 4.084 15.433 1.00 1.74 N ATOM 406 CA GLU A 27 -1.603 2.906 16.283 1.00 2.06 C ATOM 407 C GLU A 27 -0.173 2.415 16.470 1.00 2.25 C ATOM 408 O GLU A 27 0.130 1.857 17.523 1.00 2.74 O ATOM 409 CB GLU A 27 -2.544 1.809 15.770 1.00 2.00 C ATOM 410 CG GLU A 27 -3.980 2.338 15.802 1.00 1.71 C ATOM 411 CD GLU A 27 -4.986 1.376 15.230 1.00 2.35 C ATOM 412 OE1 GLU A 27 -4.664 0.187 15.015 1.00 3.46 O ATOM 413 OE2 GLU A 27 -6.132 1.850 15.078 1.00 2.68 O ATOM 0 H GLU A 27 -2.012 3.890 14.488 1.00 1.74 H new ATOM 0 HA GLU A 27 -1.943 3.191 17.279 1.00 2.06 H new ATOM 0 HB2 GLU A 27 -2.270 1.521 14.755 1.00 2.00 H new ATOM 0 HB3 GLU A 27 -2.456 0.916 16.389 1.00 2.00 H new ATOM 0 HG2 GLU A 27 -4.252 2.566 16.833 1.00 1.71 H new ATOM 0 HG3 GLU A 27 -4.027 3.274 15.245 1.00 1.71 H new ATOM 420 N ARG A 28 0.720 2.613 15.503 1.00 1.94 N ATOM 421 CA ARG A 28 2.086 2.135 15.665 1.00 2.21 C ATOM 422 C ARG A 28 2.881 3.164 16.469 1.00 2.46 C ATOM 423 O ARG A 28 2.378 4.219 16.871 1.00 2.67 O ATOM 424 CB ARG A 28 2.767 1.904 14.308 1.00 1.86 C ATOM 425 CG ARG A 28 2.082 0.850 13.426 1.00 2.40 C ATOM 426 CD ARG A 28 3.079 0.305 12.386 1.00 3.34 C ATOM 427 NE ARG A 28 2.430 -0.003 11.102 1.00 4.58 N ATOM 428 CZ ARG A 28 3.083 -0.339 9.977 1.00 6.30 C ATOM 429 NH1 ARG A 28 4.395 -0.590 10.014 1.00 7.07 N ATOM 430 NH2 ARG A 28 2.420 -0.435 8.821 1.00 7.75 N ATOM 0 H ARG A 28 0.528 3.089 14.621 1.00 1.94 H new ATOM 0 HA ARG A 28 2.057 1.181 16.191 1.00 2.21 H new ATOM 0 HB2 ARG A 28 2.799 2.849 13.766 1.00 1.86 H new ATOM 0 HB3 ARG A 28 3.800 1.600 14.480 1.00 1.86 H new ATOM 0 HG2 ARG A 28 1.707 0.035 14.044 1.00 2.40 H new ATOM 0 HG3 ARG A 28 1.221 1.290 12.922 1.00 2.40 H new ATOM 0 HD2 ARG A 28 3.870 1.037 12.225 1.00 3.34 H new ATOM 0 HD3 ARG A 28 3.553 -0.595 12.777 1.00 3.34 H new ATOM 0 HE ARG A 28 1.412 0.042 11.063 1.00 4.58 H new ATOM 0 HH11 ARG A 28 4.902 -0.527 10.897 1.00 7.07 H new ATOM 0 HH12 ARG A 28 4.890 -0.845 9.159 1.00 7.07 H new ATOM 0 HH21 ARG A 28 1.417 -0.253 8.792 1.00 7.75 H new ATOM 0 HH22 ARG A 28 2.917 -0.690 7.968 1.00 7.75 H new ATOM 444 N ASP A 29 4.160 2.862 16.663 1.00 2.82 N ATOM 445 CA ASP A 29 5.003 3.532 17.628 1.00 3.47 C ATOM 446 C ASP A 29 5.131 4.987 17.219 1.00 1.92 C ATOM 447 O ASP A 29 4.731 5.872 17.971 1.00 2.73 O ATOM 448 CB ASP A 29 6.376 2.852 17.647 1.00 5.00 C ATOM 449 CG ASP A 29 6.280 1.445 18.182 1.00 6.69 C ATOM 450 OD1 ASP A 29 5.529 0.644 17.588 1.00 7.54 O ATOM 451 OD2 ASP A 29 6.963 1.175 19.191 1.00 7.59 O ATOM 0 H ASP A 29 4.642 2.130 16.141 1.00 2.82 H new ATOM 0 HA ASP A 29 4.573 3.476 18.628 1.00 3.47 H new ATOM 0 HB2 ASP A 29 6.789 2.833 16.639 1.00 5.00 H new ATOM 0 HB3 ASP A 29 7.064 3.432 18.263 1.00 5.00 H new ATOM 456 N ASP A 30 5.624 5.227 16.010 1.00 0.87 N ATOM 457 CA ASP A 30 5.753 6.556 15.426 1.00 2.10 C ATOM 458 C ASP A 30 5.769 6.463 13.901 1.00 2.02 C ATOM 459 O ASP A 30 6.383 7.287 13.224 1.00 2.33 O ATOM 460 CB ASP A 30 7.023 7.249 15.949 1.00 3.72 C ATOM 461 CG ASP A 30 8.290 6.733 15.298 1.00 4.20 C ATOM 462 OD1 ASP A 30 8.387 5.510 15.069 1.00 3.84 O ATOM 463 OD2 ASP A 30 9.181 7.555 14.996 1.00 5.49 O ATOM 0 H ASP A 30 5.953 4.484 15.393 1.00 0.87 H new ATOM 0 HA ASP A 30 4.893 7.157 15.722 1.00 2.10 H new ATOM 0 HB2 ASP A 30 6.943 8.322 15.775 1.00 3.72 H new ATOM 0 HB3 ASP A 30 7.091 7.105 17.027 1.00 3.72 H new ATOM 468 N PHE A 31 5.099 5.458 13.335 1.00 1.66 N ATOM 469 CA PHE A 31 5.313 5.113 11.940 1.00 1.32 C ATOM 470 C PHE A 31 4.464 6.012 11.054 1.00 1.10 C ATOM 471 O PHE A 31 3.450 6.564 11.486 1.00 1.35 O ATOM 472 CB PHE A 31 5.080 3.608 11.707 1.00 1.20 C ATOM 473 CG PHE A 31 4.054 3.201 10.661 1.00 0.71 C ATOM 474 CD1 PHE A 31 2.684 3.463 10.844 1.00 2.01 C ATOM 475 CD2 PHE A 31 4.497 2.660 9.444 1.00 2.15 C ATOM 476 CE1 PHE A 31 1.787 3.298 9.771 1.00 1.87 C ATOM 477 CE2 PHE A 31 3.598 2.475 8.388 1.00 2.78 C ATOM 478 CZ PHE A 31 2.244 2.812 8.538 1.00 1.78 C ATOM 0 H PHE A 31 4.413 4.878 13.819 1.00 1.66 H new ATOM 0 HA PHE A 31 6.352 5.293 11.665 1.00 1.32 H new ATOM 0 HB2 PHE A 31 6.035 3.160 11.431 1.00 1.20 H new ATOM 0 HB3 PHE A 31 4.783 3.164 12.657 1.00 1.20 H new ATOM 0 HD1 PHE A 31 2.320 3.790 11.807 1.00 2.01 H new ATOM 0 HD2 PHE A 31 5.535 2.386 9.322 1.00 2.15 H new ATOM 0 HE1 PHE A 31 0.744 3.547 9.898 1.00 1.87 H new ATOM 0 HE2 PHE A 31 3.949 2.070 7.450 1.00 2.78 H new ATOM 0 HZ PHE A 31 1.560 2.698 7.710 1.00 1.78 H new ATOM 488 N GLN A 32 4.927 6.188 9.821 1.00 0.87 N ATOM 489 CA GLN A 32 4.318 7.044 8.828 1.00 0.80 C ATOM 490 C GLN A 32 3.986 6.219 7.596 1.00 0.66 C ATOM 491 O GLN A 32 4.463 5.098 7.421 1.00 0.78 O ATOM 492 CB GLN A 32 5.301 8.175 8.465 1.00 0.90 C ATOM 493 CG GLN A 32 4.791 9.551 8.887 1.00 1.97 C ATOM 494 CD GLN A 32 3.697 10.013 7.936 1.00 3.87 C ATOM 495 OE1 GLN A 32 2.638 9.391 7.859 1.00 4.90 O ATOM 496 NE2 GLN A 32 3.921 11.082 7.190 1.00 5.18 N ATOM 0 H GLN A 32 5.766 5.719 9.481 1.00 0.87 H new ATOM 0 HA GLN A 32 3.400 7.482 9.220 1.00 0.80 H new ATOM 0 HB2 GLN A 32 6.262 7.985 8.944 1.00 0.90 H new ATOM 0 HB3 GLN A 32 5.475 8.170 7.389 1.00 0.90 H new ATOM 0 HG2 GLN A 32 4.405 9.509 9.906 1.00 1.97 H new ATOM 0 HG3 GLN A 32 5.612 10.268 8.887 1.00 1.97 H new ATOM 0 HE21 GLN A 32 4.806 11.583 7.270 1.00 5.18 H new ATOM 0 HE22 GLN A 32 3.209 11.405 6.535 1.00 5.18 H new ATOM 505 N TYR A 33 3.191 6.810 6.717 1.00 0.66 N ATOM 506 CA TYR A 33 3.117 6.406 5.335 1.00 0.62 C ATOM 507 C TYR A 33 3.136 7.703 4.536 1.00 0.55 C ATOM 508 O TYR A 33 2.427 8.647 4.893 1.00 0.95 O ATOM 509 CB TYR A 33 1.851 5.581 5.070 1.00 0.89 C ATOM 510 CG TYR A 33 0.551 6.358 5.107 1.00 0.68 C ATOM 511 CD1 TYR A 33 -0.046 6.685 6.338 1.00 1.68 C ATOM 512 CD2 TYR A 33 0.017 6.873 3.912 1.00 1.88 C ATOM 513 CE1 TYR A 33 -1.161 7.540 6.370 1.00 1.92 C ATOM 514 CE2 TYR A 33 -1.126 7.684 3.941 1.00 1.65 C ATOM 515 CZ TYR A 33 -1.701 8.031 5.171 1.00 0.75 C ATOM 516 OH TYR A 33 -2.713 8.941 5.186 1.00 1.12 O ATOM 0 H TYR A 33 2.577 7.590 6.952 1.00 0.66 H new ATOM 0 HA TYR A 33 3.947 5.759 5.050 1.00 0.62 H new ATOM 0 HB2 TYR A 33 1.944 5.107 4.093 1.00 0.89 H new ATOM 0 HB3 TYR A 33 1.798 4.781 5.808 1.00 0.89 H new ATOM 0 HD1 TYR A 33 0.352 6.280 7.257 1.00 1.68 H new ATOM 0 HD2 TYR A 33 0.489 6.643 2.968 1.00 1.88 H new ATOM 0 HE1 TYR A 33 -1.602 7.819 7.316 1.00 1.92 H new ATOM 0 HE2 TYR A 33 -1.562 8.040 3.019 1.00 1.65 H new ATOM 0 HH TYR A 33 -3.330 8.732 5.918 1.00 1.12 H new ATOM 526 N GLN A 34 3.928 7.772 3.475 1.00 0.88 N ATOM 527 CA GLN A 34 3.771 8.757 2.446 1.00 0.84 C ATOM 528 C GLN A 34 2.771 8.200 1.439 1.00 0.73 C ATOM 529 O GLN A 34 2.548 6.986 1.414 1.00 0.75 O ATOM 530 CB GLN A 34 5.155 8.998 1.851 1.00 0.89 C ATOM 531 CG GLN A 34 5.843 7.841 1.117 1.00 2.36 C ATOM 532 CD GLN A 34 5.491 7.791 -0.367 1.00 3.14 C ATOM 533 OE1 GLN A 34 6.245 8.274 -1.198 1.00 3.71 O ATOM 534 NE2 GLN A 34 4.366 7.195 -0.744 1.00 4.48 N ATOM 0 H GLN A 34 4.705 7.131 3.315 1.00 0.88 H new ATOM 0 HA GLN A 34 3.386 9.713 2.801 1.00 0.84 H new ATOM 0 HB2 GLN A 34 5.077 9.833 1.155 1.00 0.89 H new ATOM 0 HB3 GLN A 34 5.813 9.317 2.659 1.00 0.89 H new ATOM 0 HG2 GLN A 34 6.923 7.938 1.227 1.00 2.36 H new ATOM 0 HG3 GLN A 34 5.558 6.899 1.585 1.00 2.36 H new ATOM 0 HE21 GLN A 34 3.742 6.794 -0.044 1.00 4.48 H new ATOM 0 HE22 GLN A 34 4.126 7.138 -1.734 1.00 4.48 H new ATOM 543 N TYR A 35 2.236 9.022 0.540 1.00 0.93 N ATOM 544 CA TYR A 35 1.313 8.550 -0.484 1.00 0.81 C ATOM 545 C TYR A 35 1.630 9.256 -1.800 1.00 0.77 C ATOM 546 O TYR A 35 1.606 10.482 -1.876 1.00 0.91 O ATOM 547 CB TYR A 35 -0.113 8.739 0.045 1.00 0.81 C ATOM 548 CG TYR A 35 -1.301 8.402 -0.841 1.00 0.82 C ATOM 549 CD1 TYR A 35 -1.272 7.368 -1.790 1.00 1.77 C ATOM 550 CD2 TYR A 35 -2.434 9.239 -0.777 1.00 2.18 C ATOM 551 CE1 TYR A 35 -2.426 7.059 -2.529 1.00 1.62 C ATOM 552 CE2 TYR A 35 -3.519 9.035 -1.645 1.00 2.45 C ATOM 553 CZ TYR A 35 -3.531 7.921 -2.496 1.00 1.20 C ATOM 554 OH TYR A 35 -4.632 7.635 -3.244 1.00 1.50 O ATOM 0 H TYR A 35 2.428 10.023 0.502 1.00 0.93 H new ATOM 0 HA TYR A 35 1.417 7.487 -0.701 1.00 0.81 H new ATOM 0 HB2 TYR A 35 -0.205 8.141 0.952 1.00 0.81 H new ATOM 0 HB3 TYR A 35 -0.214 9.783 0.340 1.00 0.81 H new ATOM 0 HD1 TYR A 35 -0.362 6.810 -1.952 1.00 1.77 H new ATOM 0 HD2 TYR A 35 -2.468 10.042 -0.056 1.00 2.18 H new ATOM 0 HE1 TYR A 35 -2.462 6.157 -3.123 1.00 1.62 H new ATOM 0 HE2 TYR A 35 -4.342 9.734 -1.657 1.00 2.45 H new ATOM 0 HH TYR A 35 -5.309 8.330 -3.108 1.00 1.50 H new ATOM 564 N VAL A 36 1.987 8.467 -2.807 1.00 0.94 N ATOM 565 CA VAL A 36 2.271 8.862 -4.180 1.00 0.90 C ATOM 566 C VAL A 36 0.973 8.702 -4.963 1.00 0.90 C ATOM 567 O VAL A 36 0.153 7.856 -4.607 1.00 1.27 O ATOM 568 CB VAL A 36 3.378 7.935 -4.728 1.00 1.01 C ATOM 569 CG1 VAL A 36 3.492 7.922 -6.260 1.00 1.19 C ATOM 570 CG2 VAL A 36 4.735 8.382 -4.174 1.00 1.45 C ATOM 0 H VAL A 36 2.093 7.461 -2.674 1.00 0.94 H new ATOM 0 HA VAL A 36 2.619 9.892 -4.258 1.00 0.90 H new ATOM 0 HB VAL A 36 3.102 6.930 -4.409 1.00 1.01 H new ATOM 0 HG11 VAL A 36 4.293 7.246 -6.560 1.00 1.19 H new ATOM 0 HG12 VAL A 36 2.550 7.583 -6.692 1.00 1.19 H new ATOM 0 HG13 VAL A 36 3.714 8.928 -6.617 1.00 1.19 H new ATOM 0 HG21 VAL A 36 5.518 7.729 -4.559 1.00 1.45 H new ATOM 0 HG22 VAL A 36 4.934 9.408 -4.482 1.00 1.45 H new ATOM 0 HG23 VAL A 36 4.720 8.327 -3.086 1.00 1.45 H new ATOM 580 N ASP A 37 0.792 9.467 -6.042 1.00 1.01 N ATOM 581 CA ASP A 37 -0.292 9.253 -6.988 1.00 1.00 C ATOM 582 C ASP A 37 0.301 8.686 -8.269 1.00 0.90 C ATOM 583 O ASP A 37 1.204 9.283 -8.855 1.00 0.98 O ATOM 584 CB ASP A 37 -1.054 10.543 -7.263 1.00 1.23 C ATOM 585 CG ASP A 37 -2.221 10.283 -8.185 1.00 2.47 C ATOM 586 OD1 ASP A 37 -1.981 10.031 -9.381 1.00 4.14 O ATOM 587 OD2 ASP A 37 -3.364 10.379 -7.698 1.00 2.62 O ATOM 0 H ASP A 37 1.397 10.253 -6.280 1.00 1.01 H new ATOM 0 HA ASP A 37 -1.010 8.550 -6.567 1.00 1.00 H new ATOM 0 HB2 ASP A 37 -1.412 10.968 -6.325 1.00 1.23 H new ATOM 0 HB3 ASP A 37 -0.386 11.278 -7.711 1.00 1.23 H new ATOM 592 N ILE A 38 -0.179 7.515 -8.668 1.00 0.94 N ATOM 593 CA ILE A 38 0.284 6.817 -9.850 1.00 0.96 C ATOM 594 C ILE A 38 -0.128 7.517 -11.136 1.00 1.09 C ATOM 595 O ILE A 38 0.613 7.455 -12.105 1.00 1.18 O ATOM 596 CB ILE A 38 -0.240 5.375 -9.857 1.00 1.17 C ATOM 597 CG1 ILE A 38 -1.716 5.279 -9.434 1.00 1.55 C ATOM 598 CG2 ILE A 38 0.625 4.537 -8.921 1.00 1.15 C ATOM 599 CD1 ILE A 38 -2.424 4.122 -10.127 1.00 1.88 C ATOM 0 H ILE A 38 -0.915 7.018 -8.166 1.00 0.94 H new ATOM 0 HA ILE A 38 1.373 6.814 -9.810 1.00 0.96 H new ATOM 0 HB ILE A 38 -0.182 5.000 -10.879 1.00 1.17 H new ATOM 0 HG12 ILE A 38 -1.778 5.149 -8.354 1.00 1.55 H new ATOM 0 HG13 ILE A 38 -2.225 6.213 -9.672 1.00 1.55 H new ATOM 0 HG21 ILE A 38 0.264 3.508 -8.916 1.00 1.15 H new ATOM 0 HG22 ILE A 38 1.659 4.557 -9.266 1.00 1.15 H new ATOM 0 HG23 ILE A 38 0.571 4.946 -7.912 1.00 1.15 H new ATOM 0 HD11 ILE A 38 -3.464 4.086 -9.803 1.00 1.88 H new ATOM 0 HD12 ILE A 38 -2.385 4.266 -11.207 1.00 1.88 H new ATOM 0 HD13 ILE A 38 -1.930 3.185 -9.867 1.00 1.88 H new ATOM 611 N ARG A 39 -1.297 8.148 -11.192 1.00 1.32 N ATOM 612 CA ARG A 39 -1.752 8.798 -12.412 1.00 1.59 C ATOM 613 C ARG A 39 -0.988 10.092 -12.662 1.00 1.72 C ATOM 614 O ARG A 39 -0.812 10.536 -13.796 1.00 2.40 O ATOM 615 CB ARG A 39 -3.274 8.987 -12.413 1.00 1.96 C ATOM 616 CG ARG A 39 -4.039 7.825 -11.754 1.00 2.95 C ATOM 617 CD ARG A 39 -5.563 7.982 -11.837 1.00 3.33 C ATOM 618 NE ARG A 39 -6.025 8.247 -13.211 1.00 4.26 N ATOM 619 CZ ARG A 39 -6.192 9.458 -13.767 1.00 5.34 C ATOM 620 NH1 ARG A 39 -6.109 10.569 -13.034 1.00 5.42 N ATOM 621 NH2 ARG A 39 -6.395 9.566 -15.077 1.00 6.95 N ATOM 0 H ARG A 39 -1.944 8.222 -10.407 1.00 1.32 H new ATOM 0 HA ARG A 39 -1.529 8.141 -13.253 1.00 1.59 H new ATOM 0 HB2 ARG A 39 -3.517 9.913 -11.892 1.00 1.96 H new ATOM 0 HB3 ARG A 39 -3.617 9.100 -13.441 1.00 1.96 H new ATOM 0 HG2 ARG A 39 -3.750 6.890 -12.233 1.00 2.95 H new ATOM 0 HG3 ARG A 39 -3.744 7.751 -10.707 1.00 2.95 H new ATOM 0 HD2 ARG A 39 -6.040 7.076 -11.464 1.00 3.33 H new ATOM 0 HD3 ARG A 39 -5.878 8.798 -11.187 1.00 3.33 H new ATOM 0 HE ARG A 39 -6.237 7.437 -13.793 1.00 4.26 H new ATOM 0 HH11 ARG A 39 -5.916 10.507 -12.034 1.00 5.42 H new ATOM 0 HH12 ARG A 39 -6.239 11.481 -13.473 1.00 5.42 H new ATOM 0 HH21 ARG A 39 -6.424 8.729 -15.659 1.00 6.95 H new ATOM 0 HH22 ARG A 39 -6.522 10.486 -15.499 1.00 6.95 H new ATOM 635 N ALA A 40 -0.518 10.689 -11.578 1.00 1.56 N ATOM 636 CA ALA A 40 0.251 11.914 -11.602 1.00 1.71 C ATOM 637 C ALA A 40 1.547 11.687 -12.378 1.00 1.72 C ATOM 638 O ALA A 40 1.787 12.371 -13.373 1.00 2.00 O ATOM 639 CB ALA A 40 0.519 12.382 -10.175 1.00 1.75 C ATOM 0 H ALA A 40 -0.666 10.323 -10.637 1.00 1.56 H new ATOM 0 HA ALA A 40 -0.311 12.699 -12.108 1.00 1.71 H new ATOM 0 HB1 ALA A 40 1.098 13.305 -10.198 1.00 1.75 H new ATOM 0 HB2 ALA A 40 -0.429 12.561 -9.667 1.00 1.75 H new ATOM 0 HB3 ALA A 40 1.079 11.615 -9.640 1.00 1.75 H new ATOM 645 N GLU A 41 2.349 10.713 -11.935 1.00 1.51 N ATOM 646 CA GLU A 41 3.593 10.328 -12.588 1.00 1.77 C ATOM 647 C GLU A 41 3.371 9.455 -13.832 1.00 1.78 C ATOM 648 O GLU A 41 4.114 9.549 -14.808 1.00 2.26 O ATOM 649 CB GLU A 41 4.606 9.821 -11.542 1.00 1.73 C ATOM 650 CG GLU A 41 4.629 8.309 -11.288 1.00 2.66 C ATOM 651 CD GLU A 41 5.956 7.875 -10.691 1.00 3.22 C ATOM 652 OE1 GLU A 41 6.197 8.186 -9.504 1.00 3.23 O ATOM 653 OE2 GLU A 41 6.767 7.266 -11.424 1.00 4.34 O ATOM 0 H GLU A 41 2.144 10.165 -11.100 1.00 1.51 H new ATOM 0 HA GLU A 41 4.067 11.206 -13.027 1.00 1.77 H new ATOM 0 HB2 GLU A 41 5.603 10.129 -11.856 1.00 1.73 H new ATOM 0 HB3 GLU A 41 4.400 10.323 -10.596 1.00 1.73 H new ATOM 0 HG2 GLU A 41 3.817 8.038 -10.613 1.00 2.66 H new ATOM 0 HG3 GLU A 41 4.456 7.777 -12.224 1.00 2.66 H new ATOM 660 N GLY A 42 2.321 8.635 -13.822 1.00 1.48 N ATOM 661 CA GLY A 42 1.823 7.861 -14.954 1.00 1.78 C ATOM 662 C GLY A 42 2.226 6.385 -14.891 1.00 1.72 C ATOM 663 O GLY A 42 2.515 5.771 -15.921 1.00 2.13 O ATOM 0 H GLY A 42 1.767 8.486 -12.979 1.00 1.48 H new ATOM 0 HA2 GLY A 42 0.736 7.934 -14.988 1.00 1.78 H new ATOM 0 HA3 GLY A 42 2.201 8.296 -15.879 1.00 1.78 H new ATOM 667 N ILE A 43 2.200 5.791 -13.698 1.00 1.38 N ATOM 668 CA ILE A 43 2.633 4.423 -13.451 1.00 1.23 C ATOM 669 C ILE A 43 1.484 3.468 -13.789 1.00 1.29 C ATOM 670 O ILE A 43 0.351 3.632 -13.320 1.00 1.50 O ATOM 671 CB ILE A 43 3.109 4.303 -11.986 1.00 1.07 C ATOM 672 CG1 ILE A 43 4.612 4.619 -11.911 1.00 1.27 C ATOM 673 CG2 ILE A 43 2.846 2.928 -11.362 1.00 1.18 C ATOM 674 CD1 ILE A 43 5.170 4.563 -10.483 1.00 2.07 C ATOM 0 H ILE A 43 1.868 6.264 -12.857 1.00 1.38 H new ATOM 0 HA ILE A 43 3.476 4.151 -14.087 1.00 1.23 H new ATOM 0 HB ILE A 43 2.526 5.022 -11.410 1.00 1.07 H new ATOM 0 HG12 ILE A 43 5.157 3.911 -12.535 1.00 1.27 H new ATOM 0 HG13 ILE A 43 4.789 5.612 -12.325 1.00 1.27 H new ATOM 0 HG21 ILE A 43 3.207 2.920 -10.334 1.00 1.18 H new ATOM 0 HG22 ILE A 43 1.776 2.722 -11.372 1.00 1.18 H new ATOM 0 HG23 ILE A 43 3.368 2.162 -11.936 1.00 1.18 H new ATOM 0 HD11 ILE A 43 6.235 4.795 -10.499 1.00 2.07 H new ATOM 0 HD12 ILE A 43 4.649 5.290 -9.860 1.00 2.07 H new ATOM 0 HD13 ILE A 43 5.023 3.563 -10.074 1.00 2.07 H new ATOM 686 N THR A 44 1.778 2.468 -14.616 1.00 1.22 N ATOM 687 CA THR A 44 0.838 1.435 -14.998 1.00 1.33 C ATOM 688 C THR A 44 0.821 0.340 -13.933 1.00 1.16 C ATOM 689 O THR A 44 1.690 0.275 -13.063 1.00 0.96 O ATOM 690 CB THR A 44 1.250 0.884 -16.373 1.00 1.50 C ATOM 691 OG1 THR A 44 2.520 0.274 -16.316 1.00 1.47 O ATOM 692 CG2 THR A 44 1.315 2.023 -17.391 1.00 1.69 C ATOM 0 H THR A 44 2.697 2.357 -15.044 1.00 1.22 H new ATOM 0 HA THR A 44 -0.172 1.838 -15.072 1.00 1.33 H new ATOM 0 HB THR A 44 0.506 0.145 -16.669 1.00 1.50 H new ATOM 0 HG1 THR A 44 2.758 -0.070 -17.202 1.00 1.47 H new ATOM 0 HG21 THR A 44 1.607 1.626 -18.363 1.00 1.69 H new ATOM 0 HG22 THR A 44 0.336 2.495 -17.472 1.00 1.69 H new ATOM 0 HG23 THR A 44 2.048 2.761 -17.065 1.00 1.69 H new ATOM 700 N LYS A 45 -0.157 -0.556 -14.007 1.00 1.33 N ATOM 701 CA LYS A 45 -0.180 -1.732 -13.189 1.00 1.32 C ATOM 702 C LYS A 45 0.974 -2.665 -13.557 1.00 1.18 C ATOM 703 O LYS A 45 1.545 -3.276 -12.662 1.00 1.12 O ATOM 704 CB LYS A 45 -1.571 -2.337 -13.342 1.00 1.63 C ATOM 705 CG LYS A 45 -2.488 -1.738 -12.267 1.00 1.46 C ATOM 706 CD LYS A 45 -3.900 -1.472 -12.781 1.00 2.25 C ATOM 707 CE LYS A 45 -4.645 -2.740 -13.207 1.00 2.58 C ATOM 708 NZ LYS A 45 -6.036 -2.433 -13.589 1.00 3.51 N ATOM 0 H LYS A 45 -0.951 -0.474 -14.642 1.00 1.33 H new ATOM 0 HA LYS A 45 -0.016 -1.516 -12.133 1.00 1.32 H new ATOM 0 HB2 LYS A 45 -1.967 -2.128 -14.336 1.00 1.63 H new ATOM 0 HB3 LYS A 45 -1.525 -3.421 -13.239 1.00 1.63 H new ATOM 0 HG2 LYS A 45 -2.537 -2.418 -11.417 1.00 1.46 H new ATOM 0 HG3 LYS A 45 -2.056 -0.805 -11.905 1.00 1.46 H new ATOM 0 HD2 LYS A 45 -4.473 -0.968 -12.002 1.00 2.25 H new ATOM 0 HD3 LYS A 45 -3.847 -0.789 -13.629 1.00 2.25 H new ATOM 0 HE2 LYS A 45 -4.128 -3.205 -14.046 1.00 2.58 H new ATOM 0 HE3 LYS A 45 -4.639 -3.461 -12.390 1.00 2.58 H new ATOM 0 HZ1 LYS A 45 -6.529 -3.313 -13.841 1.00 3.51 H new ATOM 0 HZ2 LYS A 45 -6.523 -1.980 -12.790 1.00 3.51 H new ATOM 0 HZ3 LYS A 45 -6.038 -1.789 -14.406 1.00 3.51 H new ATOM 722 N GLU A 46 1.356 -2.766 -14.836 1.00 1.20 N ATOM 723 CA GLU A 46 2.555 -3.455 -15.231 1.00 1.09 C ATOM 724 C GLU A 46 3.768 -2.919 -14.468 1.00 0.89 C ATOM 725 O GLU A 46 4.459 -3.682 -13.799 1.00 0.87 O ATOM 726 CB GLU A 46 2.743 -3.265 -16.734 1.00 1.14 C ATOM 727 CG GLU A 46 1.511 -3.484 -17.618 1.00 2.00 C ATOM 728 CD GLU A 46 1.874 -3.392 -19.083 1.00 1.96 C ATOM 729 OE1 GLU A 46 3.048 -3.090 -19.396 1.00 1.99 O ATOM 730 OE2 GLU A 46 0.950 -3.541 -19.903 1.00 2.96 O ATOM 0 H GLU A 46 0.831 -2.367 -15.614 1.00 1.20 H new ATOM 0 HA GLU A 46 2.464 -4.515 -14.996 1.00 1.09 H new ATOM 0 HB2 GLU A 46 3.108 -2.252 -16.905 1.00 1.14 H new ATOM 0 HB3 GLU A 46 3.526 -3.947 -17.067 1.00 1.14 H new ATOM 0 HG2 GLU A 46 1.077 -4.461 -17.408 1.00 2.00 H new ATOM 0 HG3 GLU A 46 0.751 -2.740 -17.380 1.00 2.00 H new ATOM 737 N ASP A 47 4.013 -1.611 -14.587 1.00 0.80 N ATOM 738 CA ASP A 47 5.139 -0.924 -13.966 1.00 0.67 C ATOM 739 C ASP A 47 5.186 -1.284 -12.483 1.00 0.61 C ATOM 740 O ASP A 47 6.180 -1.804 -11.978 1.00 0.62 O ATOM 741 CB ASP A 47 4.961 0.582 -14.170 1.00 0.81 C ATOM 742 CG ASP A 47 6.041 1.382 -13.477 1.00 0.94 C ATOM 743 OD1 ASP A 47 6.042 1.433 -12.234 1.00 1.66 O ATOM 744 OD2 ASP A 47 6.857 1.975 -14.216 1.00 1.72 O ATOM 0 H ASP A 47 3.416 -0.989 -15.132 1.00 0.80 H new ATOM 0 HA ASP A 47 6.082 -1.229 -14.419 1.00 0.67 H new ATOM 0 HB2 ASP A 47 4.972 0.807 -15.237 1.00 0.81 H new ATOM 0 HB3 ASP A 47 3.985 0.886 -13.790 1.00 0.81 H new ATOM 749 N LEU A 48 4.054 -1.089 -11.813 1.00 0.64 N ATOM 750 CA LEU A 48 3.872 -1.487 -10.434 1.00 0.68 C ATOM 751 C LEU A 48 4.295 -2.933 -10.196 1.00 0.69 C ATOM 752 O LEU A 48 5.118 -3.185 -9.324 1.00 0.76 O ATOM 753 CB LEU A 48 2.406 -1.290 -10.045 1.00 0.81 C ATOM 754 CG LEU A 48 2.173 0.062 -9.373 1.00 0.91 C ATOM 755 CD1 LEU A 48 0.678 0.391 -9.418 1.00 1.03 C ATOM 756 CD2 LEU A 48 2.720 0.053 -7.940 1.00 1.12 C ATOM 0 H LEU A 48 3.232 -0.645 -12.223 1.00 0.64 H new ATOM 0 HA LEU A 48 4.510 -0.862 -9.810 1.00 0.68 H new ATOM 0 HB2 LEU A 48 1.781 -1.366 -10.935 1.00 0.81 H new ATOM 0 HB3 LEU A 48 2.099 -2.089 -9.370 1.00 0.81 H new ATOM 0 HG LEU A 48 2.712 0.842 -9.910 1.00 0.91 H new ATOM 0 HD11 LEU A 48 0.503 1.355 -8.940 1.00 1.03 H new ATOM 0 HD12 LEU A 48 0.346 0.435 -10.455 1.00 1.03 H new ATOM 0 HD13 LEU A 48 0.119 -0.382 -8.891 1.00 1.03 H new ATOM 0 HD21 LEU A 48 2.545 1.024 -7.478 1.00 1.12 H new ATOM 0 HD22 LEU A 48 2.214 -0.720 -7.362 1.00 1.12 H new ATOM 0 HD23 LEU A 48 3.790 -0.151 -7.960 1.00 1.12 H new ATOM 768 N GLN A 49 3.716 -3.894 -10.913 1.00 0.75 N ATOM 769 CA GLN A 49 3.972 -5.307 -10.707 1.00 0.80 C ATOM 770 C GLN A 49 5.457 -5.627 -10.907 1.00 0.75 C ATOM 771 O GLN A 49 6.038 -6.419 -10.164 1.00 0.79 O ATOM 772 CB GLN A 49 2.992 -6.111 -11.577 1.00 0.94 C ATOM 773 CG GLN A 49 3.607 -7.071 -12.596 1.00 1.00 C ATOM 774 CD GLN A 49 2.552 -7.732 -13.483 1.00 1.22 C ATOM 775 OE1 GLN A 49 2.877 -8.280 -14.532 1.00 1.45 O ATOM 776 NE2 GLN A 49 1.278 -7.700 -13.102 1.00 1.44 N ATOM 0 H GLN A 49 3.049 -3.705 -11.661 1.00 0.75 H new ATOM 0 HA GLN A 49 3.781 -5.605 -9.676 1.00 0.80 H new ATOM 0 HB2 GLN A 49 2.343 -6.686 -10.916 1.00 0.94 H new ATOM 0 HB3 GLN A 49 2.357 -5.406 -12.114 1.00 0.94 H new ATOM 0 HG2 GLN A 49 4.315 -6.528 -13.222 1.00 1.00 H new ATOM 0 HG3 GLN A 49 4.171 -7.842 -12.071 1.00 1.00 H new ATOM 0 HE21 GLN A 49 1.018 -7.242 -12.228 1.00 1.44 H new ATOM 0 HE22 GLN A 49 0.561 -8.133 -13.683 1.00 1.44 H new ATOM 785 N GLN A 50 6.083 -4.986 -11.892 1.00 0.69 N ATOM 786 CA GLN A 50 7.500 -5.125 -12.168 1.00 0.67 C ATOM 787 C GLN A 50 8.293 -4.654 -10.954 1.00 0.69 C ATOM 788 O GLN A 50 9.126 -5.395 -10.432 1.00 0.79 O ATOM 789 CB GLN A 50 7.871 -4.318 -13.418 1.00 0.70 C ATOM 790 CG GLN A 50 7.198 -4.907 -14.663 1.00 1.94 C ATOM 791 CD GLN A 50 6.936 -3.891 -15.764 1.00 2.84 C ATOM 792 OE1 GLN A 50 6.012 -4.067 -16.553 1.00 3.89 O ATOM 793 NE2 GLN A 50 7.732 -2.838 -15.858 1.00 3.55 N ATOM 0 H GLN A 50 5.606 -4.346 -12.528 1.00 0.69 H new ATOM 0 HA GLN A 50 7.741 -6.170 -12.360 1.00 0.67 H new ATOM 0 HB2 GLN A 50 7.565 -3.280 -13.290 1.00 0.70 H new ATOM 0 HB3 GLN A 50 8.953 -4.318 -13.549 1.00 0.70 H new ATOM 0 HG2 GLN A 50 7.826 -5.704 -15.060 1.00 1.94 H new ATOM 0 HG3 GLN A 50 6.252 -5.363 -14.371 1.00 1.94 H new ATOM 0 HE21 GLN A 50 8.493 -2.713 -15.191 1.00 3.55 H new ATOM 0 HE22 GLN A 50 7.584 -2.151 -16.598 1.00 3.55 H new ATOM 802 N LYS A 51 8.061 -3.423 -10.510 1.00 0.71 N ATOM 803 CA LYS A 51 8.813 -2.811 -9.422 1.00 0.88 C ATOM 804 C LYS A 51 8.577 -3.558 -8.114 1.00 0.93 C ATOM 805 O LYS A 51 9.461 -3.642 -7.266 1.00 1.12 O ATOM 806 CB LYS A 51 8.389 -1.342 -9.284 1.00 1.01 C ATOM 807 CG LYS A 51 9.574 -0.410 -8.965 1.00 1.43 C ATOM 808 CD LYS A 51 9.371 0.416 -7.691 1.00 1.70 C ATOM 809 CE LYS A 51 9.210 -0.433 -6.421 1.00 2.52 C ATOM 810 NZ LYS A 51 10.355 -1.326 -6.140 1.00 4.19 N ATOM 0 H LYS A 51 7.339 -2.817 -10.899 1.00 0.71 H new ATOM 0 HA LYS A 51 9.878 -2.864 -9.648 1.00 0.88 H new ATOM 0 HB2 LYS A 51 7.915 -1.016 -10.210 1.00 1.01 H new ATOM 0 HB3 LYS A 51 7.642 -1.256 -8.495 1.00 1.01 H new ATOM 0 HG2 LYS A 51 10.479 -1.008 -8.861 1.00 1.43 H new ATOM 0 HG3 LYS A 51 9.732 0.265 -9.806 1.00 1.43 H new ATOM 0 HD2 LYS A 51 10.222 1.086 -7.564 1.00 1.70 H new ATOM 0 HD3 LYS A 51 8.487 1.043 -7.812 1.00 1.70 H new ATOM 0 HE2 LYS A 51 9.064 0.231 -5.569 1.00 2.52 H new ATOM 0 HE3 LYS A 51 8.307 -1.036 -6.513 1.00 2.52 H new ATOM 0 HZ1 LYS A 51 10.372 -1.561 -5.127 1.00 4.19 H new ATOM 0 HZ2 LYS A 51 10.259 -2.200 -6.696 1.00 4.19 H new ATOM 0 HZ3 LYS A 51 11.241 -0.847 -6.399 1.00 4.19 H new ATOM 824 N ALA A 52 7.344 -4.010 -7.937 1.00 0.88 N ATOM 825 CA ALA A 52 6.867 -4.751 -6.783 1.00 0.98 C ATOM 826 C ALA A 52 7.504 -6.135 -6.708 1.00 0.98 C ATOM 827 O ALA A 52 7.860 -6.612 -5.630 1.00 1.19 O ATOM 828 CB ALA A 52 5.350 -4.912 -6.889 1.00 1.00 C ATOM 0 H ALA A 52 6.613 -3.861 -8.632 1.00 0.88 H new ATOM 0 HA ALA A 52 7.138 -4.197 -5.884 1.00 0.98 H new ATOM 0 HB1 ALA A 52 4.982 -5.468 -6.026 1.00 1.00 H new ATOM 0 HB2 ALA A 52 4.881 -3.929 -6.914 1.00 1.00 H new ATOM 0 HB3 ALA A 52 5.105 -5.455 -7.802 1.00 1.00 H new ATOM 834 N GLY A 53 7.574 -6.810 -7.850 1.00 0.88 N ATOM 835 CA GLY A 53 7.986 -8.195 -7.917 1.00 1.05 C ATOM 836 C GLY A 53 6.888 -9.108 -7.389 1.00 1.38 C ATOM 837 O GLY A 53 7.118 -9.889 -6.467 1.00 1.94 O ATOM 0 H GLY A 53 7.344 -6.404 -8.757 1.00 0.88 H new ATOM 0 HA2 GLY A 53 8.222 -8.460 -8.948 1.00 1.05 H new ATOM 0 HA3 GLY A 53 8.896 -8.338 -7.334 1.00 1.05 H new ATOM 841 N LYS A 54 5.699 -9.004 -7.980 1.00 1.17 N ATOM 842 CA LYS A 54 4.655 -10.026 -7.964 1.00 1.26 C ATOM 843 C LYS A 54 3.686 -9.663 -9.092 1.00 1.14 C ATOM 844 O LYS A 54 3.635 -8.484 -9.454 1.00 0.96 O ATOM 845 CB LYS A 54 3.967 -10.179 -6.585 1.00 1.37 C ATOM 846 CG LYS A 54 3.259 -8.936 -6.024 1.00 1.89 C ATOM 847 CD LYS A 54 2.563 -9.263 -4.681 1.00 1.88 C ATOM 848 CE LYS A 54 1.138 -9.824 -4.830 1.00 2.70 C ATOM 849 NZ LYS A 54 0.451 -10.000 -3.528 1.00 3.44 N ATOM 0 H LYS A 54 5.426 -8.172 -8.504 1.00 1.17 H new ATOM 0 HA LYS A 54 5.083 -11.014 -8.132 1.00 1.26 H new ATOM 0 HB2 LYS A 54 3.235 -10.983 -6.658 1.00 1.37 H new ATOM 0 HB3 LYS A 54 4.719 -10.497 -5.863 1.00 1.37 H new ATOM 0 HG2 LYS A 54 3.982 -8.134 -5.879 1.00 1.89 H new ATOM 0 HG3 LYS A 54 2.523 -8.575 -6.742 1.00 1.89 H new ATOM 0 HD2 LYS A 54 3.171 -9.985 -4.136 1.00 1.88 H new ATOM 0 HD3 LYS A 54 2.524 -8.358 -4.075 1.00 1.88 H new ATOM 0 HE2 LYS A 54 0.552 -9.152 -5.457 1.00 2.70 H new ATOM 0 HE3 LYS A 54 1.182 -10.784 -5.345 1.00 2.70 H new ATOM 0 HZ1 LYS A 54 -0.132 -10.861 -3.556 1.00 3.44 H new ATOM 0 HZ2 LYS A 54 1.159 -10.086 -2.771 1.00 3.44 H new ATOM 0 HZ3 LYS A 54 -0.157 -9.177 -3.342 1.00 3.44 H new ATOM 863 N PRO A 55 2.914 -10.607 -9.654 1.00 1.31 N ATOM 864 CA PRO A 55 1.990 -10.326 -10.741 1.00 1.23 C ATOM 865 C PRO A 55 0.740 -9.654 -10.170 1.00 1.06 C ATOM 866 O PRO A 55 -0.365 -10.191 -10.249 1.00 1.15 O ATOM 867 CB PRO A 55 1.690 -11.691 -11.371 1.00 1.53 C ATOM 868 CG PRO A 55 1.781 -12.636 -10.175 1.00 1.76 C ATOM 869 CD PRO A 55 2.926 -12.030 -9.361 1.00 1.64 C ATOM 0 HA PRO A 55 2.389 -9.644 -11.492 1.00 1.23 H new ATOM 0 HB2 PRO A 55 0.703 -11.716 -11.834 1.00 1.53 H new ATOM 0 HB3 PRO A 55 2.412 -11.947 -12.146 1.00 1.53 H new ATOM 0 HG2 PRO A 55 0.850 -12.664 -9.608 1.00 1.76 H new ATOM 0 HG3 PRO A 55 1.998 -13.659 -10.482 1.00 1.76 H new ATOM 0 HD2 PRO A 55 2.786 -12.210 -8.295 1.00 1.64 H new ATOM 0 HD3 PRO A 55 3.881 -12.477 -9.637 1.00 1.64 H new ATOM 877 N VAL A 56 0.903 -8.493 -9.535 1.00 1.02 N ATOM 878 CA VAL A 56 -0.234 -7.780 -9.000 1.00 0.94 C ATOM 879 C VAL A 56 -1.013 -7.128 -10.123 1.00 0.87 C ATOM 880 O VAL A 56 -0.454 -6.502 -11.022 1.00 1.05 O ATOM 881 CB VAL A 56 0.106 -6.800 -7.880 1.00 0.95 C ATOM 882 CG1 VAL A 56 1.337 -5.927 -8.144 1.00 0.98 C ATOM 883 CG2 VAL A 56 -1.093 -5.937 -7.504 1.00 1.39 C ATOM 0 H VAL A 56 1.804 -8.039 -9.385 1.00 1.02 H new ATOM 0 HA VAL A 56 -0.869 -8.522 -8.515 1.00 0.94 H new ATOM 0 HB VAL A 56 0.370 -7.434 -7.034 1.00 0.95 H new ATOM 0 HG11 VAL A 56 1.501 -5.263 -7.295 1.00 0.98 H new ATOM 0 HG12 VAL A 56 2.211 -6.563 -8.281 1.00 0.98 H new ATOM 0 HG13 VAL A 56 1.176 -5.333 -9.043 1.00 0.98 H new ATOM 0 HG21 VAL A 56 -0.812 -5.252 -6.704 1.00 1.39 H new ATOM 0 HG22 VAL A 56 -1.417 -5.365 -8.374 1.00 1.39 H new ATOM 0 HG23 VAL A 56 -1.909 -6.575 -7.165 1.00 1.39 H new ATOM 893 N GLU A 57 -2.320 -7.286 -9.993 1.00 0.90 N ATOM 894 CA GLU A 57 -3.351 -6.749 -10.831 1.00 1.01 C ATOM 895 C GLU A 57 -4.403 -6.029 -9.988 1.00 0.94 C ATOM 896 O GLU A 57 -5.105 -5.167 -10.513 1.00 1.14 O ATOM 897 CB GLU A 57 -3.953 -7.946 -11.548 1.00 1.42 C ATOM 898 CG GLU A 57 -3.023 -8.366 -12.687 1.00 2.62 C ATOM 899 CD GLU A 57 -3.450 -9.671 -13.299 1.00 3.53 C ATOM 900 OE1 GLU A 57 -4.271 -9.628 -14.234 1.00 3.84 O ATOM 901 OE2 GLU A 57 -2.936 -10.719 -12.857 1.00 4.66 O ATOM 0 H GLU A 57 -2.707 -7.842 -9.231 1.00 0.90 H new ATOM 0 HA GLU A 57 -2.963 -6.015 -11.537 1.00 1.01 H new ATOM 0 HB2 GLU A 57 -4.090 -8.772 -10.850 1.00 1.42 H new ATOM 0 HB3 GLU A 57 -4.938 -7.693 -11.940 1.00 1.42 H new ATOM 0 HG2 GLU A 57 -3.012 -7.591 -13.453 1.00 2.62 H new ATOM 0 HG3 GLU A 57 -2.004 -8.456 -12.311 1.00 2.62 H new ATOM 908 N THR A 58 -4.557 -6.382 -8.711 1.00 1.15 N ATOM 909 CA THR A 58 -5.459 -5.656 -7.832 1.00 1.13 C ATOM 910 C THR A 58 -4.734 -4.437 -7.268 1.00 1.16 C ATOM 911 O THR A 58 -3.506 -4.398 -7.258 1.00 1.32 O ATOM 912 CB THR A 58 -5.979 -6.570 -6.724 1.00 1.16 C ATOM 913 OG1 THR A 58 -4.910 -7.241 -6.080 1.00 1.36 O ATOM 914 CG2 THR A 58 -6.978 -7.570 -7.306 1.00 1.16 C ATOM 0 H THR A 58 -4.070 -7.162 -8.270 1.00 1.15 H new ATOM 0 HA THR A 58 -6.327 -5.312 -8.395 1.00 1.13 H new ATOM 0 HB THR A 58 -6.486 -5.962 -5.975 1.00 1.16 H new ATOM 0 HG1 THR A 58 -5.265 -7.819 -5.373 1.00 1.36 H new ATOM 0 HG21 THR A 58 -7.346 -8.220 -6.512 1.00 1.16 H new ATOM 0 HG22 THR A 58 -7.814 -7.031 -7.752 1.00 1.16 H new ATOM 0 HG23 THR A 58 -6.487 -8.173 -8.070 1.00 1.16 H new ATOM 922 N VAL A 59 -5.473 -3.449 -6.782 1.00 1.13 N ATOM 923 CA VAL A 59 -4.935 -2.232 -6.199 1.00 1.06 C ATOM 924 C VAL A 59 -5.488 -2.104 -4.775 1.00 1.01 C ATOM 925 O VAL A 59 -6.546 -2.673 -4.494 1.00 1.09 O ATOM 926 CB VAL A 59 -5.325 -1.048 -7.101 1.00 1.16 C ATOM 927 CG1 VAL A 59 -4.686 -1.205 -8.487 1.00 1.39 C ATOM 928 CG2 VAL A 59 -6.845 -0.893 -7.244 1.00 1.38 C ATOM 0 H VAL A 59 -6.493 -3.475 -6.784 1.00 1.13 H new ATOM 0 HA VAL A 59 -3.847 -2.249 -6.134 1.00 1.06 H new ATOM 0 HB VAL A 59 -4.949 -0.145 -6.620 1.00 1.16 H new ATOM 0 HG11 VAL A 59 -4.969 -0.361 -9.116 1.00 1.39 H new ATOM 0 HG12 VAL A 59 -3.601 -1.234 -8.386 1.00 1.39 H new ATOM 0 HG13 VAL A 59 -5.033 -2.131 -8.945 1.00 1.39 H new ATOM 0 HG21 VAL A 59 -7.065 -0.043 -7.890 1.00 1.38 H new ATOM 0 HG22 VAL A 59 -7.264 -1.799 -7.681 1.00 1.38 H new ATOM 0 HG23 VAL A 59 -7.288 -0.726 -6.262 1.00 1.38 H new ATOM 938 N PRO A 60 -4.864 -1.332 -3.870 1.00 0.93 N ATOM 939 CA PRO A 60 -3.616 -0.597 -4.047 1.00 0.82 C ATOM 940 C PRO A 60 -2.380 -1.486 -4.083 1.00 0.68 C ATOM 941 O PRO A 60 -2.455 -2.712 -4.059 1.00 0.85 O ATOM 942 CB PRO A 60 -3.526 0.380 -2.865 1.00 0.88 C ATOM 943 CG PRO A 60 -4.482 -0.179 -1.818 1.00 0.71 C ATOM 944 CD PRO A 60 -5.494 -1.004 -2.602 1.00 0.81 C ATOM 0 HA PRO A 60 -3.633 -0.094 -5.014 1.00 0.82 H new ATOM 0 HB2 PRO A 60 -2.508 0.440 -2.479 1.00 0.88 H new ATOM 0 HB3 PRO A 60 -3.813 1.388 -3.163 1.00 0.88 H new ATOM 0 HG2 PRO A 60 -3.953 -0.793 -1.090 1.00 0.71 H new ATOM 0 HG3 PRO A 60 -4.971 0.622 -1.264 1.00 0.71 H new ATOM 0 HD2 PRO A 60 -5.763 -1.909 -2.057 1.00 0.81 H new ATOM 0 HD3 PRO A 60 -6.414 -0.442 -2.760 1.00 0.81 H new ATOM 952 N GLN A 61 -1.242 -0.804 -4.145 1.00 0.54 N ATOM 953 CA GLN A 61 0.081 -1.322 -3.920 1.00 0.59 C ATOM 954 C GLN A 61 0.667 -0.455 -2.814 1.00 0.51 C ATOM 955 O GLN A 61 1.246 0.598 -3.068 1.00 0.64 O ATOM 956 CB GLN A 61 0.888 -1.267 -5.220 1.00 0.77 C ATOM 957 CG GLN A 61 0.402 -2.338 -6.209 1.00 0.98 C ATOM 958 CD GLN A 61 -0.775 -1.920 -7.087 1.00 1.88 C ATOM 959 OE1 GLN A 61 -1.396 -0.871 -6.922 1.00 3.30 O ATOM 960 NE2 GLN A 61 -1.086 -2.753 -8.068 1.00 2.18 N ATOM 0 H GLN A 61 -1.231 0.191 -4.370 1.00 0.54 H new ATOM 0 HA GLN A 61 0.089 -2.369 -3.617 1.00 0.59 H new ATOM 0 HB2 GLN A 61 0.793 -0.279 -5.671 1.00 0.77 H new ATOM 0 HB3 GLN A 61 1.946 -1.418 -5.004 1.00 0.77 H new ATOM 0 HG2 GLN A 61 1.234 -2.620 -6.854 1.00 0.98 H new ATOM 0 HG3 GLN A 61 0.118 -3.228 -5.647 1.00 0.98 H new ATOM 0 HE21 GLN A 61 -0.559 -3.618 -8.189 1.00 2.18 H new ATOM 0 HE22 GLN A 61 -1.852 -2.530 -8.703 1.00 2.18 H new ATOM 969 N ILE A 62 0.429 -0.862 -1.575 1.00 0.41 N ATOM 970 CA ILE A 62 1.113 -0.347 -0.410 1.00 0.39 C ATOM 971 C ILE A 62 2.416 -1.156 -0.326 1.00 0.40 C ATOM 972 O ILE A 62 2.411 -2.375 -0.523 1.00 0.46 O ATOM 973 CB ILE A 62 0.179 -0.487 0.814 1.00 0.48 C ATOM 974 CG1 ILE A 62 -0.734 0.753 1.001 1.00 0.48 C ATOM 975 CG2 ILE A 62 0.914 -0.807 2.118 1.00 0.67 C ATOM 976 CD1 ILE A 62 -2.137 0.292 1.391 1.00 0.61 C ATOM 0 H ILE A 62 -0.263 -1.577 -1.353 1.00 0.41 H new ATOM 0 HA ILE A 62 1.362 0.713 -0.454 1.00 0.39 H new ATOM 0 HB ILE A 62 -0.448 -1.349 0.585 1.00 0.48 H new ATOM 0 HG12 ILE A 62 -0.326 1.407 1.772 1.00 0.48 H new ATOM 0 HG13 ILE A 62 -0.772 1.333 0.079 1.00 0.48 H new ATOM 0 HG21 ILE A 62 0.193 -0.890 2.931 1.00 0.67 H new ATOM 0 HG22 ILE A 62 1.451 -1.750 2.011 1.00 0.67 H new ATOM 0 HG23 ILE A 62 1.623 -0.009 2.341 1.00 0.67 H new ATOM 0 HD11 ILE A 62 -2.782 1.161 1.523 1.00 0.61 H new ATOM 0 HD12 ILE A 62 -2.543 -0.344 0.605 1.00 0.61 H new ATOM 0 HD13 ILE A 62 -2.089 -0.270 2.324 1.00 0.61 H new ATOM 988 N PHE A 63 3.529 -0.463 -0.090 1.00 0.40 N ATOM 989 CA PHE A 63 4.847 -1.031 0.152 1.00 0.42 C ATOM 990 C PHE A 63 5.213 -0.663 1.580 1.00 0.45 C ATOM 991 O PHE A 63 5.215 0.526 1.888 1.00 0.56 O ATOM 992 CB PHE A 63 5.906 -0.391 -0.758 1.00 0.47 C ATOM 993 CG PHE A 63 5.897 -0.735 -2.234 1.00 0.48 C ATOM 994 CD1 PHE A 63 4.848 -0.312 -3.070 1.00 1.76 C ATOM 995 CD2 PHE A 63 7.029 -1.346 -2.801 1.00 1.75 C ATOM 996 CE1 PHE A 63 4.921 -0.535 -4.457 1.00 1.84 C ATOM 997 CE2 PHE A 63 7.076 -1.618 -4.174 1.00 1.79 C ATOM 998 CZ PHE A 63 6.003 -1.248 -5.000 1.00 0.76 C ATOM 0 H PHE A 63 3.533 0.557 -0.062 1.00 0.40 H new ATOM 0 HA PHE A 63 4.822 -2.105 -0.033 1.00 0.42 H new ATOM 0 HB2 PHE A 63 5.808 0.691 -0.670 1.00 0.47 H new ATOM 0 HB3 PHE A 63 6.886 -0.656 -0.362 1.00 0.47 H new ATOM 0 HD1 PHE A 63 3.987 0.184 -2.647 1.00 1.76 H new ATOM 0 HD2 PHE A 63 7.868 -1.607 -2.173 1.00 1.75 H new ATOM 0 HE1 PHE A 63 4.144 -0.158 -5.105 1.00 1.84 H new ATOM 0 HE2 PHE A 63 7.938 -2.112 -4.597 1.00 1.79 H new ATOM 0 HZ PHE A 63 6.009 -1.510 -6.048 1.00 0.76 H new ATOM 1008 N VAL A 64 5.542 -1.623 2.437 1.00 0.50 N ATOM 1009 CA VAL A 64 5.913 -1.351 3.817 1.00 0.63 C ATOM 1010 C VAL A 64 7.431 -1.450 3.919 1.00 0.79 C ATOM 1011 O VAL A 64 8.011 -2.470 3.542 1.00 0.87 O ATOM 1012 CB VAL A 64 5.178 -2.300 4.770 1.00 0.78 C ATOM 1013 CG1 VAL A 64 5.516 -1.919 6.215 1.00 1.21 C ATOM 1014 CG2 VAL A 64 3.657 -2.196 4.591 1.00 0.79 C ATOM 0 H VAL A 64 5.558 -2.613 2.192 1.00 0.50 H new ATOM 0 HA VAL A 64 5.612 -0.347 4.117 1.00 0.63 H new ATOM 0 HB VAL A 64 5.495 -3.319 4.547 1.00 0.78 H new ATOM 0 HG11 VAL A 64 4.997 -2.590 6.899 1.00 1.21 H new ATOM 0 HG12 VAL A 64 6.591 -2.003 6.371 1.00 1.21 H new ATOM 0 HG13 VAL A 64 5.201 -0.893 6.404 1.00 1.21 H new ATOM 0 HG21 VAL A 64 3.162 -2.880 5.280 1.00 0.79 H new ATOM 0 HG22 VAL A 64 3.335 -1.176 4.799 1.00 0.79 H new ATOM 0 HG23 VAL A 64 3.392 -2.458 3.567 1.00 0.79 H new ATOM 1024 N ASP A 65 8.073 -0.376 4.382 1.00 0.89 N ATOM 1025 CA ASP A 65 9.514 -0.144 4.317 1.00 0.99 C ATOM 1026 C ASP A 65 10.129 -0.721 3.045 1.00 1.09 C ATOM 1027 O ASP A 65 11.047 -1.545 3.073 1.00 2.04 O ATOM 1028 CB ASP A 65 10.231 -0.584 5.597 1.00 1.30 C ATOM 1029 CG ASP A 65 10.006 0.412 6.706 1.00 2.37 C ATOM 1030 OD1 ASP A 65 10.764 1.407 6.737 1.00 2.99 O ATOM 1031 OD2 ASP A 65 9.092 0.178 7.523 1.00 3.60 O ATOM 0 H ASP A 65 7.577 0.392 4.834 1.00 0.89 H new ATOM 0 HA ASP A 65 9.665 0.934 4.256 1.00 0.99 H new ATOM 0 HB2 ASP A 65 9.868 -1.565 5.904 1.00 1.30 H new ATOM 0 HB3 ASP A 65 11.299 -0.685 5.404 1.00 1.30 H new ATOM 1036 N GLN A 66 9.588 -0.262 1.918 1.00 1.01 N ATOM 1037 CA GLN A 66 10.063 -0.544 0.576 1.00 0.96 C ATOM 1038 C GLN A 66 9.781 -1.975 0.098 1.00 0.87 C ATOM 1039 O GLN A 66 9.951 -2.227 -1.089 1.00 1.06 O ATOM 1040 CB GLN A 66 11.530 -0.098 0.416 1.00 1.21 C ATOM 1041 CG GLN A 66 11.988 -0.106 -1.049 1.00 1.79 C ATOM 1042 CD GLN A 66 13.158 0.837 -1.315 1.00 2.34 C ATOM 1043 OE1 GLN A 66 13.898 1.233 -0.413 1.00 3.19 O ATOM 1044 NE2 GLN A 66 13.354 1.231 -2.563 1.00 3.22 N ATOM 0 H GLN A 66 8.768 0.345 1.922 1.00 1.01 H new ATOM 0 HA GLN A 66 9.470 0.060 -0.110 1.00 0.96 H new ATOM 0 HB2 GLN A 66 11.648 0.905 0.825 1.00 1.21 H new ATOM 0 HB3 GLN A 66 12.173 -0.758 0.998 1.00 1.21 H new ATOM 0 HG2 GLN A 66 12.275 -1.120 -1.328 1.00 1.79 H new ATOM 0 HG3 GLN A 66 11.150 0.175 -1.687 1.00 1.79 H new ATOM 0 HE21 GLN A 66 12.738 0.900 -3.305 1.00 3.22 H new ATOM 0 HE22 GLN A 66 14.121 1.866 -2.783 1.00 3.22 H new ATOM 1053 N GLN A 67 9.281 -2.890 0.932 1.00 0.75 N ATOM 1054 CA GLN A 67 8.892 -4.206 0.460 1.00 0.68 C ATOM 1055 C GLN A 67 7.455 -4.013 -0.012 1.00 0.55 C ATOM 1056 O GLN A 67 6.606 -3.616 0.788 1.00 0.55 O ATOM 1057 CB GLN A 67 9.014 -5.230 1.605 1.00 0.69 C ATOM 1058 CG GLN A 67 8.126 -6.462 1.399 1.00 0.74 C ATOM 1059 CD GLN A 67 8.424 -7.578 2.399 1.00 1.16 C ATOM 1060 OE1 GLN A 67 9.577 -7.842 2.733 1.00 2.11 O ATOM 1061 NE2 GLN A 67 7.409 -8.256 2.916 1.00 2.06 N ATOM 0 H GLN A 67 9.139 -2.738 1.931 1.00 0.75 H new ATOM 0 HA GLN A 67 9.520 -4.595 -0.341 1.00 0.68 H new ATOM 0 HB2 GLN A 67 10.053 -5.548 1.693 1.00 0.69 H new ATOM 0 HB3 GLN A 67 8.747 -4.749 2.546 1.00 0.69 H new ATOM 0 HG2 GLN A 67 7.080 -6.170 1.488 1.00 0.74 H new ATOM 0 HG3 GLN A 67 8.266 -6.840 0.386 1.00 0.74 H new ATOM 0 HE21 GLN A 67 6.453 -8.035 2.637 1.00 2.06 H new ATOM 0 HE22 GLN A 67 7.584 -8.999 3.593 1.00 2.06 H new ATOM 1070 N HIS A 68 7.178 -4.239 -1.293 1.00 0.59 N ATOM 1071 CA HIS A 68 5.814 -4.268 -1.794 1.00 0.57 C ATOM 1072 C HIS A 68 5.032 -5.271 -0.982 1.00 0.48 C ATOM 1073 O HIS A 68 5.500 -6.387 -0.760 1.00 0.63 O ATOM 1074 CB HIS A 68 5.760 -4.701 -3.254 1.00 0.70 C ATOM 1075 CG HIS A 68 4.348 -4.830 -3.755 1.00 0.91 C ATOM 1076 ND1 HIS A 68 3.680 -6.009 -3.972 1.00 1.03 N ATOM 1077 CD2 HIS A 68 3.512 -3.805 -4.099 1.00 1.16 C ATOM 1078 CE1 HIS A 68 2.474 -5.695 -4.478 1.00 1.26 C ATOM 1079 NE2 HIS A 68 2.328 -4.364 -4.577 1.00 1.34 N ATOM 0 H HIS A 68 7.889 -4.406 -2.005 1.00 0.59 H new ATOM 0 HA HIS A 68 5.398 -3.264 -1.713 1.00 0.57 H new ATOM 0 HB2 HIS A 68 6.296 -3.976 -3.866 1.00 0.70 H new ATOM 0 HB3 HIS A 68 6.273 -5.656 -3.367 1.00 0.70 H new ATOM 0 HD1 HIS A 68 4.032 -6.948 -3.785 1.00 1.03 H new ATOM 0 HD2 HIS A 68 3.730 -2.750 -4.015 1.00 1.16 H new ATOM 0 HE1 HIS A 68 1.724 -6.417 -4.766 1.00 1.26 H new ATOM 1087 N ILE A 69 3.830 -4.882 -0.584 1.00 0.41 N ATOM 1088 CA ILE A 69 2.871 -5.792 -0.019 1.00 0.50 C ATOM 1089 C ILE A 69 1.773 -5.998 -1.052 1.00 0.60 C ATOM 1090 O ILE A 69 1.596 -7.113 -1.538 1.00 0.84 O ATOM 1091 CB ILE A 69 2.371 -5.241 1.316 1.00 0.55 C ATOM 1092 CG1 ILE A 69 3.511 -4.891 2.286 1.00 0.58 C ATOM 1093 CG2 ILE A 69 1.456 -6.286 1.932 1.00 0.81 C ATOM 1094 CD1 ILE A 69 4.457 -6.057 2.564 1.00 0.70 C ATOM 0 H ILE A 69 3.500 -3.919 -0.648 1.00 0.41 H new ATOM 0 HA ILE A 69 3.304 -6.766 0.206 1.00 0.50 H new ATOM 0 HB ILE A 69 1.840 -4.307 1.131 1.00 0.55 H new ATOM 0 HG12 ILE A 69 4.084 -4.059 1.875 1.00 0.58 H new ATOM 0 HG13 ILE A 69 3.083 -4.549 3.228 1.00 0.58 H new ATOM 0 HG21 ILE A 69 1.081 -5.923 2.889 1.00 0.81 H new ATOM 0 HG22 ILE A 69 0.617 -6.476 1.262 1.00 0.81 H new ATOM 0 HG23 ILE A 69 2.012 -7.210 2.088 1.00 0.81 H new ATOM 0 HD11 ILE A 69 5.236 -5.737 3.256 1.00 0.70 H new ATOM 0 HD12 ILE A 69 3.898 -6.882 3.004 1.00 0.70 H new ATOM 0 HD13 ILE A 69 4.914 -6.385 1.630 1.00 0.70 H new ATOM 1106 N GLY A 70 1.079 -4.926 -1.429 1.00 0.57 N ATOM 1107 CA GLY A 70 -0.070 -5.020 -2.320 1.00 0.69 C ATOM 1108 C GLY A 70 -1.280 -4.295 -1.750 1.00 0.59 C ATOM 1109 O GLY A 70 -1.151 -3.183 -1.239 1.00 0.94 O ATOM 0 H GLY A 70 1.297 -3.976 -1.127 1.00 0.57 H new ATOM 0 HA2 GLY A 70 0.186 -4.595 -3.291 1.00 0.69 H new ATOM 0 HA3 GLY A 70 -0.318 -6.068 -2.486 1.00 0.69 H new ATOM 1113 N GLY A 71 -2.461 -4.890 -1.903 1.00 0.56 N ATOM 1114 CA GLY A 71 -3.727 -4.245 -1.635 1.00 0.61 C ATOM 1115 C GLY A 71 -4.119 -4.411 -0.179 1.00 0.51 C ATOM 1116 O GLY A 71 -3.282 -4.658 0.684 1.00 0.51 O ATOM 0 H GLY A 71 -2.557 -5.853 -2.224 1.00 0.56 H new ATOM 0 HA2 GLY A 71 -3.659 -3.185 -1.879 1.00 0.61 H new ATOM 0 HA3 GLY A 71 -4.500 -4.671 -2.275 1.00 0.61 H new ATOM 1120 N TYR A 72 -5.407 -4.248 0.105 1.00 0.61 N ATOM 1121 CA TYR A 72 -5.899 -4.252 1.468 1.00 0.59 C ATOM 1122 C TYR A 72 -5.617 -5.599 2.122 1.00 0.52 C ATOM 1123 O TYR A 72 -4.995 -5.629 3.176 1.00 0.55 O ATOM 1124 CB TYR A 72 -7.408 -3.947 1.459 1.00 0.75 C ATOM 1125 CG TYR A 72 -8.146 -4.239 2.753 1.00 0.71 C ATOM 1126 CD1 TYR A 72 -7.818 -3.543 3.931 1.00 1.22 C ATOM 1127 CD2 TYR A 72 -9.209 -5.163 2.765 1.00 1.45 C ATOM 1128 CE1 TYR A 72 -8.566 -3.747 5.104 1.00 1.26 C ATOM 1129 CE2 TYR A 72 -9.973 -5.345 3.929 1.00 1.50 C ATOM 1130 CZ TYR A 72 -9.637 -4.656 5.103 1.00 0.91 C ATOM 1131 OH TYR A 72 -10.400 -4.821 6.219 1.00 1.21 O ATOM 0 H TYR A 72 -6.130 -4.111 -0.601 1.00 0.61 H new ATOM 0 HA TYR A 72 -5.387 -3.485 2.049 1.00 0.59 H new ATOM 0 HB2 TYR A 72 -7.546 -2.894 1.213 1.00 0.75 H new ATOM 0 HB3 TYR A 72 -7.872 -4.524 0.659 1.00 0.75 H new ATOM 0 HD1 TYR A 72 -6.989 -2.850 3.934 1.00 1.22 H new ATOM 0 HD2 TYR A 72 -9.437 -5.733 1.877 1.00 1.45 H new ATOM 0 HE1 TYR A 72 -8.317 -3.205 6.005 1.00 1.26 H new ATOM 0 HE2 TYR A 72 -10.819 -6.016 3.920 1.00 1.50 H new ATOM 0 HH TYR A 72 -11.097 -5.487 6.043 1.00 1.21 H new ATOM 1141 N THR A 73 -6.050 -6.709 1.524 1.00 0.58 N ATOM 1142 CA THR A 73 -5.872 -7.997 2.170 1.00 0.64 C ATOM 1143 C THR A 73 -4.384 -8.344 2.281 1.00 0.64 C ATOM 1144 O THR A 73 -3.954 -8.855 3.315 1.00 0.73 O ATOM 1145 CB THR A 73 -6.721 -9.063 1.471 1.00 0.90 C ATOM 1146 OG1 THR A 73 -6.511 -9.086 0.070 1.00 1.90 O ATOM 1147 CG2 THR A 73 -8.208 -8.787 1.708 1.00 1.29 C ATOM 0 H THR A 73 -6.514 -6.738 0.616 1.00 0.58 H new ATOM 0 HA THR A 73 -6.237 -7.953 3.196 1.00 0.64 H new ATOM 0 HB THR A 73 -6.421 -10.023 1.892 1.00 0.90 H new ATOM 0 HG1 THR A 73 -7.071 -9.782 -0.333 1.00 1.90 H new ATOM 0 HG21 THR A 73 -8.804 -9.550 1.207 1.00 1.29 H new ATOM 0 HG22 THR A 73 -8.416 -8.808 2.778 1.00 1.29 H new ATOM 0 HG23 THR A 73 -8.464 -7.806 1.308 1.00 1.29 H new ATOM 1155 N ASP A 74 -3.591 -8.017 1.252 1.00 0.62 N ATOM 1156 CA ASP A 74 -2.139 -8.167 1.300 1.00 0.69 C ATOM 1157 C ASP A 74 -1.620 -7.426 2.539 1.00 0.60 C ATOM 1158 O ASP A 74 -0.793 -7.930 3.292 1.00 0.67 O ATOM 1159 CB ASP A 74 -1.437 -7.582 0.051 1.00 0.77 C ATOM 1160 CG ASP A 74 -1.981 -7.970 -1.306 1.00 1.06 C ATOM 1161 OD1 ASP A 74 -3.170 -7.676 -1.558 1.00 1.73 O ATOM 1162 OD2 ASP A 74 -1.222 -8.477 -2.159 1.00 2.03 O ATOM 0 H ASP A 74 -3.940 -7.643 0.369 1.00 0.62 H new ATOM 0 HA ASP A 74 -1.915 -9.233 1.336 1.00 0.69 H new ATOM 0 HB2 ASP A 74 -1.468 -6.495 0.127 1.00 0.77 H new ATOM 0 HB3 ASP A 74 -0.388 -7.874 0.088 1.00 0.77 H new ATOM 1167 N PHE A 75 -2.079 -6.189 2.725 1.00 0.51 N ATOM 1168 CA PHE A 75 -1.515 -5.285 3.712 1.00 0.51 C ATOM 1169 C PHE A 75 -1.914 -5.763 5.103 1.00 0.52 C ATOM 1170 O PHE A 75 -1.072 -5.899 5.984 1.00 0.59 O ATOM 1171 CB PHE A 75 -2.036 -3.860 3.468 1.00 0.44 C ATOM 1172 CG PHE A 75 -1.587 -2.812 4.473 1.00 0.43 C ATOM 1173 CD1 PHE A 75 -0.279 -2.832 5.005 1.00 1.66 C ATOM 1174 CD2 PHE A 75 -2.401 -1.689 4.698 1.00 1.74 C ATOM 1175 CE1 PHE A 75 0.214 -1.729 5.723 1.00 1.72 C ATOM 1176 CE2 PHE A 75 -1.895 -0.578 5.389 1.00 1.73 C ATOM 1177 CZ PHE A 75 -0.579 -0.581 5.874 1.00 0.59 C ATOM 0 H PHE A 75 -2.853 -5.790 2.193 1.00 0.51 H new ATOM 0 HA PHE A 75 -0.428 -5.275 3.630 1.00 0.51 H new ATOM 0 HB2 PHE A 75 -1.720 -3.543 2.474 1.00 0.44 H new ATOM 0 HB3 PHE A 75 -3.126 -3.888 3.462 1.00 0.44 H new ATOM 0 HD1 PHE A 75 0.346 -3.700 4.859 1.00 1.66 H new ATOM 0 HD2 PHE A 75 -3.419 -1.681 4.338 1.00 1.74 H new ATOM 0 HE1 PHE A 75 1.202 -1.765 6.158 1.00 1.72 H new ATOM 0 HE2 PHE A 75 -2.523 0.286 5.549 1.00 1.73 H new ATOM 0 HZ PHE A 75 -0.178 0.296 6.361 1.00 0.59 H new ATOM 1187 N ALA A 76 -3.204 -6.016 5.301 1.00 0.52 N ATOM 1188 CA ALA A 76 -3.729 -6.544 6.543 1.00 0.58 C ATOM 1189 C ALA A 76 -2.994 -7.828 6.904 1.00 0.66 C ATOM 1190 O ALA A 76 -2.616 -8.013 8.056 1.00 0.77 O ATOM 1191 CB ALA A 76 -5.224 -6.800 6.398 1.00 0.63 C ATOM 0 H ALA A 76 -3.918 -5.856 4.591 1.00 0.52 H new ATOM 0 HA ALA A 76 -3.577 -5.821 7.344 1.00 0.58 H new ATOM 0 HB1 ALA A 76 -5.618 -7.197 7.334 1.00 0.63 H new ATOM 0 HB2 ALA A 76 -5.732 -5.866 6.159 1.00 0.63 H new ATOM 0 HB3 ALA A 76 -5.394 -7.520 5.598 1.00 0.63 H new ATOM 1197 N ALA A 77 -2.763 -8.698 5.919 1.00 0.64 N ATOM 1198 CA ALA A 77 -1.951 -9.880 6.128 1.00 0.70 C ATOM 1199 C ALA A 77 -0.577 -9.472 6.656 1.00 0.69 C ATOM 1200 O ALA A 77 -0.202 -9.899 7.740 1.00 0.78 O ATOM 1201 CB ALA A 77 -1.860 -10.707 4.847 1.00 0.75 C ATOM 0 H ALA A 77 -3.130 -8.599 4.972 1.00 0.64 H new ATOM 0 HA ALA A 77 -2.420 -10.517 6.878 1.00 0.70 H new ATOM 0 HB1 ALA A 77 -1.246 -11.589 5.026 1.00 0.75 H new ATOM 0 HB2 ALA A 77 -2.860 -11.016 4.542 1.00 0.75 H new ATOM 0 HB3 ALA A 77 -1.409 -10.106 4.057 1.00 0.75 H new ATOM 1207 N TRP A 78 0.155 -8.611 5.942 1.00 0.66 N ATOM 1208 CA TRP A 78 1.503 -8.217 6.341 1.00 0.67 C ATOM 1209 C TRP A 78 1.488 -7.752 7.797 1.00 0.64 C ATOM 1210 O TRP A 78 2.293 -8.205 8.611 1.00 0.68 O ATOM 1211 CB TRP A 78 2.037 -7.076 5.468 1.00 0.65 C ATOM 1212 CG TRP A 78 3.395 -6.574 5.883 1.00 0.70 C ATOM 1213 CD1 TRP A 78 4.567 -7.133 5.506 1.00 0.81 C ATOM 1214 CD2 TRP A 78 3.750 -5.572 6.889 1.00 0.71 C ATOM 1215 NE1 TRP A 78 5.617 -6.494 6.129 1.00 0.88 N ATOM 1216 CE2 TRP A 78 5.167 -5.566 7.042 1.00 0.85 C ATOM 1217 CE3 TRP A 78 3.022 -4.697 7.725 1.00 0.72 C ATOM 1218 CZ2 TRP A 78 5.816 -4.764 7.992 1.00 0.99 C ATOM 1219 CZ3 TRP A 78 3.654 -3.958 8.743 1.00 0.93 C ATOM 1220 CH2 TRP A 78 5.051 -4.002 8.889 1.00 1.07 C ATOM 0 H TRP A 78 -0.169 -8.173 5.080 1.00 0.66 H new ATOM 0 HA TRP A 78 2.153 -9.083 6.219 1.00 0.67 H new ATOM 0 HB2 TRP A 78 2.087 -7.416 4.434 1.00 0.65 H new ATOM 0 HB3 TRP A 78 1.330 -6.247 5.498 1.00 0.65 H new ATOM 0 HD1 TRP A 78 4.666 -7.959 4.818 1.00 0.81 H new ATOM 0 HE1 TRP A 78 6.601 -6.684 5.939 1.00 0.88 H new ATOM 0 HE3 TRP A 78 1.957 -4.592 7.580 1.00 0.72 H new ATOM 0 HZ2 TRP A 78 6.895 -4.733 8.033 1.00 0.99 H new ATOM 0 HZ3 TRP A 78 3.062 -3.354 9.415 1.00 0.93 H new ATOM 0 HH2 TRP A 78 5.532 -3.454 9.685 1.00 1.07 H new ATOM 1231 N VAL A 79 0.580 -6.825 8.113 1.00 0.64 N ATOM 1232 CA VAL A 79 0.374 -6.296 9.451 1.00 0.64 C ATOM 1233 C VAL A 79 0.236 -7.468 10.413 1.00 0.66 C ATOM 1234 O VAL A 79 0.982 -7.564 11.386 1.00 0.71 O ATOM 1235 CB VAL A 79 -0.868 -5.380 9.463 1.00 0.67 C ATOM 1236 CG1 VAL A 79 -1.315 -5.010 10.881 1.00 0.72 C ATOM 1237 CG2 VAL A 79 -0.611 -4.082 8.687 1.00 0.70 C ATOM 0 H VAL A 79 -0.047 -6.414 7.421 1.00 0.64 H new ATOM 0 HA VAL A 79 1.222 -5.688 9.767 1.00 0.64 H new ATOM 0 HB VAL A 79 -1.660 -5.955 8.984 1.00 0.67 H new ATOM 0 HG11 VAL A 79 -2.192 -4.365 10.829 1.00 0.72 H new ATOM 0 HG12 VAL A 79 -1.564 -5.917 11.432 1.00 0.72 H new ATOM 0 HG13 VAL A 79 -0.508 -4.485 11.392 1.00 0.72 H new ATOM 0 HG21 VAL A 79 -1.505 -3.459 8.714 1.00 0.70 H new ATOM 0 HG22 VAL A 79 0.220 -3.544 9.143 1.00 0.70 H new ATOM 0 HG23 VAL A 79 -0.366 -4.319 7.652 1.00 0.70 H new ATOM 1247 N LYS A 80 -0.685 -8.375 10.113 1.00 0.73 N ATOM 1248 CA LYS A 80 -1.038 -9.505 10.949 1.00 0.83 C ATOM 1249 C LYS A 80 -0.094 -10.700 10.770 1.00 0.99 C ATOM 1250 O LYS A 80 -0.434 -11.816 11.162 1.00 1.75 O ATOM 1251 CB LYS A 80 -2.515 -9.836 10.710 1.00 1.11 C ATOM 1252 CG LYS A 80 -3.348 -8.625 11.153 1.00 2.01 C ATOM 1253 CD LYS A 80 -4.855 -8.870 11.056 1.00 2.57 C ATOM 1254 CE LYS A 80 -5.587 -8.225 12.241 1.00 3.71 C ATOM 1255 NZ LYS A 80 -5.247 -6.800 12.456 1.00 4.95 N ATOM 0 H LYS A 80 -1.224 -8.338 9.248 1.00 0.73 H new ATOM 0 HA LYS A 80 -0.909 -9.239 11.998 1.00 0.83 H new ATOM 0 HB2 LYS A 80 -2.691 -10.056 9.657 1.00 1.11 H new ATOM 0 HB3 LYS A 80 -2.803 -10.724 11.273 1.00 1.11 H new ATOM 0 HG2 LYS A 80 -3.092 -8.371 12.182 1.00 2.01 H new ATOM 0 HG3 LYS A 80 -3.085 -7.765 10.538 1.00 2.01 H new ATOM 0 HD2 LYS A 80 -5.236 -8.460 10.120 1.00 2.57 H new ATOM 0 HD3 LYS A 80 -5.054 -9.942 11.039 1.00 2.57 H new ATOM 0 HE2 LYS A 80 -6.662 -8.311 12.081 1.00 3.71 H new ATOM 0 HE3 LYS A 80 -5.353 -8.784 13.147 1.00 3.71 H new ATOM 0 HZ1 LYS A 80 -5.957 -6.364 13.078 1.00 4.95 H new ATOM 0 HZ2 LYS A 80 -4.309 -6.730 12.900 1.00 4.95 H new ATOM 0 HZ3 LYS A 80 -5.235 -6.304 11.542 1.00 4.95 H new ATOM 1269 N GLU A 81 1.108 -10.465 10.247 1.00 0.81 N ATOM 1270 CA GLU A 81 2.227 -11.391 10.292 1.00 0.86 C ATOM 1271 C GLU A 81 3.426 -10.703 10.964 1.00 0.81 C ATOM 1272 O GLU A 81 4.193 -11.332 11.690 1.00 1.04 O ATOM 1273 CB GLU A 81 2.537 -11.872 8.866 1.00 1.01 C ATOM 1274 CG GLU A 81 1.372 -12.709 8.303 1.00 1.64 C ATOM 1275 CD GLU A 81 1.626 -13.159 6.882 1.00 1.93 C ATOM 1276 OE1 GLU A 81 2.724 -13.702 6.648 1.00 2.55 O ATOM 1277 OE2 GLU A 81 0.714 -13.075 6.032 1.00 2.69 O ATOM 0 H GLU A 81 1.332 -9.594 9.765 1.00 0.81 H new ATOM 0 HA GLU A 81 1.985 -12.272 10.887 1.00 0.86 H new ATOM 0 HB2 GLU A 81 2.719 -11.013 8.220 1.00 1.01 H new ATOM 0 HB3 GLU A 81 3.450 -12.468 8.869 1.00 1.01 H new ATOM 0 HG2 GLU A 81 1.215 -13.582 8.936 1.00 1.64 H new ATOM 0 HG3 GLU A 81 0.455 -12.121 8.338 1.00 1.64 H new ATOM 1284 N ASN A 82 3.611 -9.403 10.733 1.00 0.87 N ATOM 1285 CA ASN A 82 4.785 -8.653 11.175 1.00 1.03 C ATOM 1286 C ASN A 82 4.547 -8.054 12.549 1.00 1.12 C ATOM 1287 O ASN A 82 5.371 -8.202 13.451 1.00 1.37 O ATOM 1288 CB ASN A 82 5.119 -7.528 10.189 1.00 1.19 C ATOM 1289 CG ASN A 82 5.800 -8.063 8.940 1.00 1.39 C ATOM 1290 OD1 ASN A 82 6.970 -7.783 8.687 1.00 2.11 O ATOM 1291 ND2 ASN A 82 5.086 -8.824 8.123 1.00 1.16 N ATOM 0 H ASN A 82 2.936 -8.832 10.224 1.00 0.87 H new ATOM 0 HA ASN A 82 5.623 -9.348 11.221 1.00 1.03 H new ATOM 0 HB2 ASN A 82 4.205 -7.005 9.910 1.00 1.19 H new ATOM 0 HB3 ASN A 82 5.768 -6.799 10.674 1.00 1.19 H new ATOM 0 HD21 ASN A 82 5.506 -9.188 7.268 1.00 1.16 H new ATOM 0 HD22 ASN A 82 4.117 -9.046 8.350 1.00 1.16 H new ATOM 1298 N LEU A 83 3.450 -7.315 12.693 1.00 1.06 N ATOM 1299 CA LEU A 83 3.087 -6.665 13.943 1.00 1.17 C ATOM 1300 C LEU A 83 2.296 -7.671 14.773 1.00 1.26 C ATOM 1301 O LEU A 83 2.627 -7.933 15.925 1.00 1.51 O ATOM 1302 CB LEU A 83 2.263 -5.397 13.672 1.00 1.18 C ATOM 1303 CG LEU A 83 2.861 -4.470 12.600 1.00 1.00 C ATOM 1304 CD1 LEU A 83 2.060 -3.167 12.552 1.00 1.30 C ATOM 1305 CD2 LEU A 83 4.333 -4.126 12.855 1.00 1.47 C ATOM 0 H LEU A 83 2.785 -7.151 11.938 1.00 1.06 H new ATOM 0 HA LEU A 83 3.979 -6.354 14.487 1.00 1.17 H new ATOM 0 HB2 LEU A 83 1.259 -5.689 13.364 1.00 1.18 H new ATOM 0 HB3 LEU A 83 2.161 -4.839 14.602 1.00 1.18 H new ATOM 0 HG LEU A 83 2.806 -5.008 11.654 1.00 1.00 H new ATOM 0 HD11 LEU A 83 2.482 -2.508 11.793 1.00 1.30 H new ATOM 0 HD12 LEU A 83 1.022 -3.387 12.305 1.00 1.30 H new ATOM 0 HD13 LEU A 83 2.105 -2.676 13.524 1.00 1.30 H new ATOM 0 HD21 LEU A 83 4.696 -3.470 12.064 1.00 1.47 H new ATOM 0 HD22 LEU A 83 4.427 -3.622 13.817 1.00 1.47 H new ATOM 0 HD23 LEU A 83 4.924 -5.042 12.866 1.00 1.47 H new ATOM 1317 N ASP A 84 1.266 -8.237 14.144 1.00 1.28 N ATOM 1318 CA ASP A 84 0.418 -9.315 14.619 1.00 1.71 C ATOM 1319 C ASP A 84 0.175 -9.316 16.126 1.00 2.18 C ATOM 1320 O ASP A 84 0.774 -10.105 16.861 1.00 3.02 O ATOM 1321 CB ASP A 84 0.916 -10.670 14.117 1.00 3.10 C ATOM 1322 CG ASP A 84 -0.117 -11.731 14.425 1.00 3.92 C ATOM 1323 OD1 ASP A 84 -1.293 -11.545 14.063 1.00 4.10 O ATOM 1324 OD2 ASP A 84 0.243 -12.733 15.082 1.00 5.09 O ATOM 0 H ASP A 84 0.986 -7.923 13.215 1.00 1.28 H new ATOM 0 HA ASP A 84 -0.564 -9.126 14.185 1.00 1.71 H new ATOM 0 HB2 ASP A 84 1.100 -10.627 13.044 1.00 3.10 H new ATOM 0 HB3 ASP A 84 1.864 -10.921 14.593 1.00 3.10 H new ATOM 1329 N ALA A 85 -0.738 -8.452 16.565 1.00 3.40 N ATOM 1330 CA ALA A 85 -1.296 -8.413 17.900 1.00 5.19 C ATOM 1331 C ALA A 85 -2.514 -7.500 17.828 1.00 6.50 C ATOM 1332 O ALA A 85 -2.562 -6.659 16.930 1.00 7.05 O ATOM 1333 CB ALA A 85 -0.266 -7.891 18.904 1.00 6.06 C ATOM 1334 OXT ALA A 85 -3.252 -7.407 18.805 1.00 7.54 O ATOM 0 H ALA A 85 -1.123 -7.726 15.962 1.00 3.40 H new ATOM 0 HA ALA A 85 -1.579 -9.409 18.242 1.00 5.19 H new ATOM 0 HB1 ALA A 85 -0.707 -7.870 19.900 1.00 6.06 H new ATOM 0 HB2 ALA A 85 0.605 -8.547 18.906 1.00 6.06 H new ATOM 0 HB3 ALA A 85 0.039 -6.884 18.621 1.00 6.06 H new TER 1340 ALA A 85 HETATM 1341 N1 GSH A 86 -9.721 -6.444 -1.746 1.00 3.47 N HETATM 1342 CA1 GSH A 86 -9.580 -5.136 -2.328 1.00 2.07 C HETATM 1343 C1 GSH A 86 -10.400 -4.218 -1.439 1.00 3.16 C HETATM 1344 O11 GSH A 86 -11.223 -3.494 -1.994 1.00 4.58 O HETATM 1345 O12 GSH A 86 -10.533 -4.576 -0.274 1.00 3.72 O HETATM 1346 CB1 GSH A 86 -10.136 -5.087 -3.748 1.00 2.34 C HETATM 1347 CG1 GSH A 86 -9.422 -5.935 -4.799 1.00 1.88 C HETATM 1348 CD1 GSH A 86 -10.038 -5.678 -6.171 1.00 1.66 C HETATM 1349 OE1 GSH A 86 -10.303 -6.604 -6.933 1.00 1.98 O HETATM 1350 N2 GSH A 86 -10.242 -4.399 -6.477 1.00 1.49 N HETATM 1351 CA2 GSH A 86 -10.407 -3.886 -7.829 1.00 1.33 C HETATM 1352 C2 GSH A 86 -9.013 -3.834 -8.415 1.00 1.04 C HETATM 1353 O2 GSH A 86 -8.052 -4.003 -7.663 1.00 1.46 O HETATM 1354 CB2 GSH A 86 -10.976 -2.459 -7.811 1.00 1.64 C HETATM 1355 SG2 GSH A 86 -12.659 -2.241 -7.200 1.00 1.58 S HETATM 1356 N3 GSH A 86 -8.883 -3.549 -9.705 1.00 1.55 N HETATM 1357 CA3 GSH A 86 -7.616 -3.156 -10.289 1.00 2.04 C HETATM 1358 C3 GSH A 86 -7.594 -1.644 -10.493 1.00 3.65 C HETATM 1359 O31 GSH A 86 -6.843 -1.181 -11.341 1.00 4.83 O HETATM 1360 O32 GSH A 86 -8.571 -0.973 -10.168 1.00 4.21 O HETATM 0 HN12 GSH A 86 -9.254 -7.245 -2.171 1.00 3.47 H new HETATM 0 HN11 GSH A 86 -10.288 -6.571 -0.908 1.00 3.47 H new HETATM 0 HG13 GSH A 86 -8.359 -5.693 -4.815 1.00 1.88 H new HETATM 0 HG12 GSH A 86 -9.504 -6.992 -4.545 1.00 1.88 H new HETATM 0 HB23 GSH A 86 -10.315 -1.841 -7.203 1.00 1.64 H new HETATM 0 HB22 GSH A 86 -10.934 -2.067 -8.827 1.00 1.64 H new HETATM 0 HB13 GSH A 86 -11.180 -5.397 -3.714 1.00 2.34 H new HETATM 0 HB12 GSH A 86 -10.122 -4.050 -4.082 1.00 2.34 H new HETATM 0 HA32 GSH A 86 -6.795 -3.457 -9.638 1.00 2.04 H new HETATM 0 HA31 GSH A 86 -7.470 -3.664 -11.242 1.00 2.04 H new HETATM 0 HN3 GSH A 86 -9.704 -3.609 -10.307 1.00 1.55 H new HETATM 0 HN2 GSH A 86 -10.286 -3.730 -5.708 1.00 1.49 H new HETATM 0 HA2 GSH A 86 -11.091 -4.515 -8.399 1.00 1.33 H new HETATM 0 HA1 GSH A 86 -8.530 -4.851 -2.390 1.00 2.07 H new