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 Single : A 1 MET CE :methyl 167:sc= -0.379 (180deg=-0.607) USER MOD Single : A 1 MET N :NH3+ -112:sc= 0.153 (180deg=-0.104) USER MOD Single : A 2 GLN : amide:sc= -0.333 X(o=-0.33,f=0.0048) USER MOD Single : A 3 THR OG1 : rot 19:sc= 0.521 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -116:sc= -0.366 USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0132) USER MOD Single : A 23 LYS NZ :NH3+ 149:sc= 1.25 (180deg=0.755) USER MOD Single : A 25 SER OG : rot -67:sc= 0.576 USER MOD Single : A 26 ASN : amide:sc= 0.152 X(o=0.15,f=-0.0019) USER MOD Single : A 32 GLN : amide:sc= -0.123 X(o=-0.12,f=-0.41) USER MOD Single : A 33 TYR OH : rot 120:sc= -0.456 USER MOD Single : A 34 GLN : amide:sc= 0.769 K(o=0.77,f=-0.0066) USER MOD Single : A 35 TYR OH : rot -43:sc= 1.1 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.97 USER MOD Single : A 45 LYS NZ :NH3+ 143:sc= 1.21 (180deg=-0.446!) USER MOD Single : A 49 GLN : amide:sc= -0.582 X(o=-0.58,f=-0.48) USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 51 LYS NZ :NH3+ 156:sc= -0.673 (180deg=-1.02) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot -124:sc= 0.978 USER MOD Single : A 61 GLN : amide:sc= -4.27! K(o=-4.3!,f=-3) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 68 HIS : no HD1:sc= -2.68! C(o=-2.7!,f=-4.6!) USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot -94:sc= 0.701 USER MOD Single : A 80 LYS NZ :NH3+ 161:sc= 1.22 (180deg=1.11) USER MOD Single : A 82 ASN : amide:sc= -1.83 K(o=-1.8,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.760 3.183 11.617 1.00 2.68 N ATOM 2 CA MET A 1 8.802 2.360 10.393 1.00 1.92 C ATOM 3 C MET A 1 8.189 3.135 9.223 1.00 1.39 C ATOM 4 O MET A 1 7.500 4.125 9.455 1.00 1.75 O ATOM 5 CB MET A 1 8.127 1.001 10.646 1.00 1.70 C ATOM 6 CG MET A 1 8.456 -0.082 9.615 1.00 1.55 C ATOM 7 SD MET A 1 7.964 -1.736 10.150 1.00 2.22 S ATOM 8 CE MET A 1 8.479 -2.695 8.725 1.00 3.65 C ATOM 0 H1 MET A 1 9.728 3.447 11.891 1.00 2.68 H new ATOM 0 H2 MET A 1 8.204 4.043 11.438 1.00 2.68 H new ATOM 0 H3 MET A 1 8.318 2.639 12.386 1.00 2.68 H new ATOM 0 HA MET A 1 9.835 2.145 10.119 1.00 1.92 H new ATOM 0 HB2 MET A 1 8.420 0.644 11.633 1.00 1.70 H new ATOM 0 HB3 MET A 1 7.047 1.146 10.667 1.00 1.70 H new ATOM 0 HG2 MET A 1 7.956 0.154 8.676 1.00 1.55 H new ATOM 0 HG3 MET A 1 9.528 -0.074 9.417 1.00 1.55 H new ATOM 0 HE1 MET A 1 8.463 -3.756 8.975 1.00 3.65 H new ATOM 0 HE2 MET A 1 7.798 -2.508 7.895 1.00 3.65 H new ATOM 0 HE3 MET A 1 9.490 -2.405 8.437 1.00 3.65 H new ATOM 20 N GLN A 2 8.422 2.706 7.985 1.00 0.95 N ATOM 21 CA GLN A 2 8.084 3.453 6.782 1.00 0.78 C ATOM 22 C GLN A 2 7.290 2.564 5.836 1.00 0.84 C ATOM 23 O GLN A 2 7.361 1.335 5.911 1.00 1.28 O ATOM 24 CB GLN A 2 9.382 3.924 6.110 1.00 1.16 C ATOM 25 CG GLN A 2 9.512 5.448 6.086 1.00 1.76 C ATOM 26 CD GLN A 2 8.601 6.124 5.068 1.00 1.42 C ATOM 27 OE1 GLN A 2 9.036 6.496 3.984 1.00 2.54 O ATOM 28 NE2 GLN A 2 7.334 6.332 5.397 1.00 2.00 N ATOM 0 H GLN A 2 8.862 1.807 7.789 1.00 0.95 H new ATOM 0 HA GLN A 2 7.475 4.320 7.037 1.00 0.78 H new ATOM 0 HB2 GLN A 2 10.235 3.498 6.638 1.00 1.16 H new ATOM 0 HB3 GLN A 2 9.417 3.544 5.089 1.00 1.16 H new ATOM 0 HG2 GLN A 2 9.287 5.839 7.078 1.00 1.76 H new ATOM 0 HG3 GLN A 2 10.546 5.712 5.867 1.00 1.76 H new ATOM 0 HE21 GLN A 2 6.984 6.018 6.302 1.00 2.00 H new ATOM 0 HE22 GLN A 2 6.709 6.806 4.745 1.00 2.00 H new ATOM 37 N THR A 3 6.502 3.183 4.965 1.00 1.13 N ATOM 38 CA THR A 3 5.656 2.529 3.987 1.00 1.23 C ATOM 39 C THR A 3 5.417 3.539 2.854 1.00 1.24 C ATOM 40 O THR A 3 5.613 4.738 3.050 1.00 1.91 O ATOM 41 CB THR A 3 4.381 2.060 4.714 1.00 1.26 C ATOM 42 OG1 THR A 3 4.664 0.943 5.528 1.00 1.47 O ATOM 43 CG2 THR A 3 3.235 1.640 3.799 1.00 1.30 C ATOM 0 H THR A 3 6.436 4.200 4.923 1.00 1.13 H new ATOM 0 HA THR A 3 6.097 1.641 3.535 1.00 1.23 H new ATOM 0 HB THR A 3 4.063 2.935 5.281 1.00 1.26 H new ATOM 0 HG1 THR A 3 5.629 0.893 5.691 1.00 1.47 H new ATOM 0 HG21 THR A 3 2.383 1.327 4.403 1.00 1.30 H new ATOM 0 HG22 THR A 3 2.944 2.482 3.170 1.00 1.30 H new ATOM 0 HG23 THR A 3 3.558 0.811 3.169 1.00 1.30 H new ATOM 51 N VAL A 4 5.016 3.088 1.668 1.00 0.72 N ATOM 52 CA VAL A 4 4.596 3.955 0.576 1.00 0.57 C ATOM 53 C VAL A 4 3.295 3.378 0.008 1.00 0.48 C ATOM 54 O VAL A 4 3.098 2.166 0.091 1.00 0.53 O ATOM 55 CB VAL A 4 5.724 4.108 -0.462 1.00 0.70 C ATOM 56 CG1 VAL A 4 5.354 5.128 -1.546 1.00 0.73 C ATOM 57 CG2 VAL A 4 7.016 4.598 0.212 1.00 0.86 C ATOM 0 H VAL A 4 4.974 2.095 1.438 1.00 0.72 H new ATOM 0 HA VAL A 4 4.396 4.970 0.919 1.00 0.57 H new ATOM 0 HB VAL A 4 5.872 3.126 -0.912 1.00 0.70 H new ATOM 0 HG11 VAL A 4 6.172 5.211 -2.262 1.00 0.73 H new ATOM 0 HG12 VAL A 4 4.452 4.799 -2.062 1.00 0.73 H new ATOM 0 HG13 VAL A 4 5.175 6.100 -1.085 1.00 0.73 H new ATOM 0 HG21 VAL A 4 7.801 4.700 -0.537 1.00 0.86 H new ATOM 0 HG22 VAL A 4 6.837 5.564 0.683 1.00 0.86 H new ATOM 0 HG23 VAL A 4 7.328 3.878 0.968 1.00 0.86 H new ATOM 67 N ILE A 5 2.392 4.208 -0.520 1.00 0.50 N ATOM 68 CA ILE A 5 1.076 3.800 -1.002 1.00 0.44 C ATOM 69 C ILE A 5 1.099 4.123 -2.489 1.00 0.44 C ATOM 70 O ILE A 5 1.250 5.296 -2.815 1.00 0.67 O ATOM 71 CB ILE A 5 -0.055 4.607 -0.311 1.00 0.66 C ATOM 72 CG1 ILE A 5 0.157 4.972 1.169 1.00 1.28 C ATOM 73 CG2 ILE A 5 -1.446 4.007 -0.553 1.00 0.67 C ATOM 74 CD1 ILE A 5 0.217 3.802 2.147 1.00 1.59 C ATOM 0 H ILE A 5 2.563 5.208 -0.626 1.00 0.50 H new ATOM 0 HA ILE A 5 0.881 2.748 -0.792 1.00 0.44 H new ATOM 0 HB ILE A 5 0.002 5.568 -0.822 1.00 0.66 H new ATOM 0 HG12 ILE A 5 1.085 5.538 1.253 1.00 1.28 H new ATOM 0 HG13 ILE A 5 -0.650 5.636 1.478 1.00 1.28 H new ATOM 0 HG21 ILE A 5 -2.197 4.613 -0.046 1.00 0.67 H new ATOM 0 HG22 ILE A 5 -1.654 3.991 -1.623 1.00 0.67 H new ATOM 0 HG23 ILE A 5 -1.477 2.990 -0.162 1.00 0.67 H new ATOM 0 HD11 ILE A 5 0.369 4.180 3.158 1.00 1.59 H new ATOM 0 HD12 ILE A 5 -0.719 3.244 2.105 1.00 1.59 H new ATOM 0 HD13 ILE A 5 1.043 3.144 1.877 1.00 1.59 H new ATOM 86 N PHE A 6 0.976 3.150 -3.392 1.00 0.51 N ATOM 87 CA PHE A 6 0.872 3.433 -4.800 1.00 0.58 C ATOM 88 C PHE A 6 -0.551 3.107 -5.250 1.00 0.90 C ATOM 89 O PHE A 6 -1.061 2.028 -4.941 1.00 1.22 O ATOM 90 CB PHE A 6 1.885 2.566 -5.536 1.00 0.64 C ATOM 91 CG PHE A 6 3.292 3.129 -5.591 1.00 0.68 C ATOM 92 CD1 PHE A 6 4.181 2.896 -4.526 1.00 1.34 C ATOM 93 CD2 PHE A 6 3.685 3.955 -6.659 1.00 1.29 C ATOM 94 CE1 PHE A 6 5.457 3.482 -4.528 1.00 1.60 C ATOM 95 CE2 PHE A 6 4.955 4.555 -6.651 1.00 1.55 C ATOM 96 CZ PHE A 6 5.823 4.356 -5.563 1.00 1.43 C ATOM 0 H PHE A 6 0.947 2.157 -3.159 1.00 0.51 H new ATOM 0 HA PHE A 6 1.080 4.481 -5.014 1.00 0.58 H new ATOM 0 HB2 PHE A 6 1.920 1.588 -5.056 1.00 0.64 H new ATOM 0 HB3 PHE A 6 1.533 2.409 -6.555 1.00 0.64 H new ATOM 0 HD1 PHE A 6 3.881 2.264 -3.703 1.00 1.34 H new ATOM 0 HD2 PHE A 6 3.011 4.128 -7.485 1.00 1.29 H new ATOM 0 HE1 PHE A 6 6.155 3.260 -3.735 1.00 1.60 H new ATOM 0 HE2 PHE A 6 5.265 5.171 -7.482 1.00 1.55 H new ATOM 0 HZ PHE A 6 6.769 4.875 -5.524 1.00 1.43 H new ATOM 106 N GLY A 7 -1.167 4.002 -6.019 1.00 1.17 N ATOM 107 CA GLY A 7 -2.355 3.687 -6.805 1.00 1.77 C ATOM 108 C GLY A 7 -3.629 4.214 -6.156 1.00 1.11 C ATOM 109 O GLY A 7 -3.761 5.423 -5.995 1.00 2.06 O ATOM 0 H GLY A 7 -0.855 4.968 -6.114 1.00 1.17 H new ATOM 0 HA2 GLY A 7 -2.253 4.115 -7.802 1.00 1.77 H new ATOM 0 HA3 GLY A 7 -2.432 2.607 -6.928 1.00 1.77 H new ATOM 113 N ARG A 8 -4.565 3.320 -5.812 1.00 1.78 N ATOM 114 CA ARG A 8 -5.893 3.659 -5.294 1.00 2.18 C ATOM 115 C ARG A 8 -6.690 4.430 -6.361 1.00 1.43 C ATOM 116 O ARG A 8 -6.202 4.646 -7.469 1.00 2.38 O ATOM 117 CB ARG A 8 -5.740 4.399 -3.941 1.00 3.72 C ATOM 118 CG ARG A 8 -6.978 4.536 -3.032 1.00 5.24 C ATOM 119 CD ARG A 8 -7.762 5.851 -3.228 1.00 6.18 C ATOM 120 NE ARG A 8 -8.088 6.508 -1.944 1.00 7.66 N ATOM 121 CZ ARG A 8 -7.878 7.789 -1.586 1.00 8.57 C ATOM 122 NH1 ARG A 8 -7.335 8.672 -2.423 1.00 8.32 N ATOM 123 NH2 ARG A 8 -8.218 8.200 -0.363 1.00 10.07 N ATOM 0 H ARG A 8 -4.413 2.314 -5.889 1.00 1.78 H new ATOM 0 HA ARG A 8 -6.477 2.763 -5.085 1.00 2.18 H new ATOM 0 HB2 ARG A 8 -4.965 3.888 -3.370 1.00 3.72 H new ATOM 0 HB3 ARG A 8 -5.371 5.403 -4.152 1.00 3.72 H new ATOM 0 HG2 ARG A 8 -7.647 3.696 -3.218 1.00 5.24 H new ATOM 0 HG3 ARG A 8 -6.661 4.466 -1.991 1.00 5.24 H new ATOM 0 HD2 ARG A 8 -7.175 6.533 -3.843 1.00 6.18 H new ATOM 0 HD3 ARG A 8 -8.684 5.644 -3.772 1.00 6.18 H new ATOM 0 HE ARG A 8 -8.528 5.915 -1.240 1.00 7.66 H new ATOM 0 HH11 ARG A 8 -7.066 8.384 -3.364 1.00 8.32 H new ATOM 0 HH12 ARG A 8 -7.188 9.636 -2.123 1.00 8.32 H new ATOM 0 HH21 ARG A 8 -8.636 7.545 0.298 1.00 10.07 H new ATOM 0 HH22 ARG A 8 -8.060 9.170 -0.089 1.00 10.07 H new ATOM 137 N SER A 9 -7.913 4.834 -6.020 1.00 1.64 N ATOM 138 CA SER A 9 -8.730 5.879 -6.638 1.00 2.37 C ATOM 139 C SER A 9 -10.001 5.303 -7.266 1.00 2.20 C ATOM 140 O SER A 9 -9.938 4.438 -8.135 1.00 2.83 O ATOM 141 CB SER A 9 -7.962 6.793 -7.608 1.00 3.59 C ATOM 142 OG SER A 9 -8.545 8.084 -7.644 1.00 4.21 O ATOM 0 H SER A 9 -8.400 4.401 -5.236 1.00 1.64 H new ATOM 0 HA SER A 9 -9.030 6.535 -5.821 1.00 2.37 H new ATOM 0 HB2 SER A 9 -6.920 6.867 -7.298 1.00 3.59 H new ATOM 0 HB3 SER A 9 -7.967 6.358 -8.607 1.00 3.59 H new ATOM 0 HG SER A 9 -8.043 8.653 -8.265 1.00 4.21 H new ATOM 148 N GLY A 10 -11.152 5.807 -6.825 1.00 2.43 N ATOM 149 CA GLY A 10 -12.455 5.575 -7.424 1.00 2.80 C ATOM 150 C GLY A 10 -12.867 4.111 -7.428 1.00 2.45 C ATOM 151 O GLY A 10 -13.440 3.642 -8.408 1.00 3.40 O ATOM 0 H GLY A 10 -11.199 6.413 -6.006 1.00 2.43 H new ATOM 0 HA2 GLY A 10 -13.203 6.154 -6.883 1.00 2.80 H new ATOM 0 HA3 GLY A 10 -12.446 5.945 -8.449 1.00 2.80 H new ATOM 155 N CYS A 11 -12.612 3.386 -6.341 1.00 1.82 N ATOM 156 CA CYS A 11 -13.145 2.040 -6.153 1.00 1.67 C ATOM 157 C CYS A 11 -13.013 1.729 -4.665 1.00 1.43 C ATOM 158 O CYS A 11 -11.922 1.929 -4.137 1.00 1.44 O ATOM 159 CB CYS A 11 -12.397 1.024 -7.022 1.00 2.16 C ATOM 160 SG CYS A 11 -13.435 -0.389 -7.436 1.00 2.30 S ATOM 0 H CYS A 11 -12.032 3.714 -5.569 1.00 1.82 H new ATOM 0 HA CYS A 11 -14.188 1.979 -6.463 1.00 1.67 H new ATOM 0 HB2 CYS A 11 -12.058 1.508 -7.938 1.00 2.16 H new ATOM 0 HB3 CYS A 11 -11.507 0.680 -6.495 1.00 2.16 H new ATOM 165 N PRO A 12 -14.076 1.324 -3.953 1.00 1.39 N ATOM 166 CA PRO A 12 -14.141 1.444 -2.503 1.00 1.37 C ATOM 167 C PRO A 12 -13.100 0.604 -1.759 1.00 1.29 C ATOM 168 O PRO A 12 -12.214 1.155 -1.115 1.00 1.48 O ATOM 169 CB PRO A 12 -15.583 1.109 -2.120 1.00 1.54 C ATOM 170 CG PRO A 12 -16.094 0.275 -3.293 1.00 1.63 C ATOM 171 CD PRO A 12 -15.345 0.865 -4.487 1.00 1.53 C ATOM 0 HA PRO A 12 -13.881 2.457 -2.194 1.00 1.37 H new ATOM 0 HB2 PRO A 12 -15.628 0.551 -1.185 1.00 1.54 H new ATOM 0 HB3 PRO A 12 -16.179 2.011 -1.982 1.00 1.54 H new ATOM 0 HG2 PRO A 12 -15.873 -0.784 -3.161 1.00 1.63 H new ATOM 0 HG3 PRO A 12 -17.174 0.363 -3.411 1.00 1.63 H new ATOM 0 HD2 PRO A 12 -15.197 0.118 -5.267 1.00 1.53 H new ATOM 0 HD3 PRO A 12 -15.904 1.687 -4.935 1.00 1.53 H new ATOM 179 N TYR A 13 -13.184 -0.723 -1.837 1.00 1.08 N ATOM 180 CA TYR A 13 -12.405 -1.625 -0.987 1.00 1.00 C ATOM 181 C TYR A 13 -10.898 -1.357 -1.030 1.00 0.87 C ATOM 182 O TYR A 13 -10.179 -1.600 -0.068 1.00 0.99 O ATOM 183 CB TYR A 13 -12.693 -3.075 -1.389 1.00 1.05 C ATOM 184 CG TYR A 13 -12.561 -4.063 -0.246 1.00 1.06 C ATOM 185 CD1 TYR A 13 -13.542 -4.102 0.759 1.00 2.07 C ATOM 186 CD2 TYR A 13 -11.528 -5.017 -0.244 1.00 1.95 C ATOM 187 CE1 TYR A 13 -13.551 -5.142 1.699 1.00 2.49 C ATOM 188 CE2 TYR A 13 -11.537 -6.056 0.703 1.00 2.14 C ATOM 189 CZ TYR A 13 -12.562 -6.137 1.655 1.00 1.96 C ATOM 190 OH TYR A 13 -12.575 -7.168 2.546 1.00 2.51 O ATOM 0 H TYR A 13 -13.797 -1.206 -2.494 1.00 1.08 H new ATOM 0 HA TYR A 13 -12.717 -1.442 0.041 1.00 1.00 H new ATOM 0 HB2 TYR A 13 -13.703 -3.136 -1.795 1.00 1.05 H new ATOM 0 HB3 TYR A 13 -12.010 -3.364 -2.188 1.00 1.05 H new ATOM 0 HD1 TYR A 13 -14.293 -3.327 0.808 1.00 2.07 H new ATOM 0 HD2 TYR A 13 -10.730 -4.952 -0.968 1.00 1.95 H new ATOM 0 HE1 TYR A 13 -14.319 -5.178 2.457 1.00 2.49 H new ATOM 0 HE2 TYR A 13 -10.750 -6.795 0.697 1.00 2.14 H new ATOM 0 HH TYR A 13 -11.817 -7.764 2.368 1.00 2.51 H new ATOM 200 N SER A 14 -10.421 -0.809 -2.147 1.00 0.80 N ATOM 201 CA SER A 14 -9.026 -0.474 -2.355 1.00 0.81 C ATOM 202 C SER A 14 -8.639 0.603 -1.321 1.00 0.69 C ATOM 203 O SER A 14 -7.595 0.524 -0.676 1.00 0.75 O ATOM 204 CB SER A 14 -8.936 0.102 -3.783 1.00 0.97 C ATOM 205 OG SER A 14 -7.826 0.950 -3.996 1.00 1.37 O ATOM 0 H SER A 14 -11.013 -0.583 -2.946 1.00 0.80 H new ATOM 0 HA SER A 14 -8.361 -1.330 -2.241 1.00 0.81 H new ATOM 0 HB2 SER A 14 -8.890 -0.723 -4.494 1.00 0.97 H new ATOM 0 HB3 SER A 14 -9.849 0.657 -3.997 1.00 0.97 H new ATOM 0 HG SER A 14 -8.140 1.857 -4.195 1.00 1.37 H new ATOM 211 N VAL A 15 -9.485 1.625 -1.157 1.00 0.61 N ATOM 212 CA VAL A 15 -9.262 2.765 -0.271 1.00 0.59 C ATOM 213 C VAL A 15 -8.960 2.309 1.150 1.00 0.51 C ATOM 214 O VAL A 15 -8.153 2.941 1.832 1.00 0.54 O ATOM 215 CB VAL A 15 -10.502 3.675 -0.263 1.00 0.70 C ATOM 216 CG1 VAL A 15 -10.258 4.896 0.623 1.00 0.84 C ATOM 217 CG2 VAL A 15 -10.899 4.143 -1.666 1.00 0.95 C ATOM 0 H VAL A 15 -10.373 1.680 -1.656 1.00 0.61 H new ATOM 0 HA VAL A 15 -8.401 3.318 -0.647 1.00 0.59 H new ATOM 0 HB VAL A 15 -11.323 3.079 0.134 1.00 0.70 H new ATOM 0 HG11 VAL A 15 -11.144 5.531 0.619 1.00 0.84 H new ATOM 0 HG12 VAL A 15 -10.049 4.570 1.642 1.00 0.84 H new ATOM 0 HG13 VAL A 15 -9.406 5.459 0.241 1.00 0.84 H new ATOM 0 HG21 VAL A 15 -11.780 4.782 -1.601 1.00 0.95 H new ATOM 0 HG22 VAL A 15 -10.076 4.704 -2.109 1.00 0.95 H new ATOM 0 HG23 VAL A 15 -11.124 3.277 -2.288 1.00 0.95 H new ATOM 227 N ARG A 16 -9.584 1.216 1.592 1.00 0.50 N ATOM 228 CA ARG A 16 -9.357 0.688 2.925 1.00 0.52 C ATOM 229 C ARG A 16 -7.862 0.511 3.218 1.00 0.50 C ATOM 230 O ARG A 16 -7.463 0.540 4.371 1.00 0.50 O ATOM 231 CB ARG A 16 -10.123 -0.621 3.128 1.00 0.65 C ATOM 232 CG ARG A 16 -11.645 -0.429 3.014 1.00 1.51 C ATOM 233 CD ARG A 16 -12.399 -1.682 3.480 1.00 2.00 C ATOM 234 NE ARG A 16 -12.293 -1.854 4.940 1.00 1.82 N ATOM 235 CZ ARG A 16 -12.340 -3.018 5.605 1.00 2.70 C ATOM 236 NH1 ARG A 16 -12.719 -4.137 4.988 1.00 3.79 N ATOM 237 NH2 ARG A 16 -11.979 -3.029 6.883 1.00 3.49 N ATOM 0 H ARG A 16 -10.253 0.681 1.038 1.00 0.50 H new ATOM 0 HA ARG A 16 -9.739 1.417 3.639 1.00 0.52 H new ATOM 0 HB2 ARG A 16 -9.794 -1.350 2.388 1.00 0.65 H new ATOM 0 HB3 ARG A 16 -9.883 -1.032 4.109 1.00 0.65 H new ATOM 0 HG2 ARG A 16 -11.952 0.428 3.614 1.00 1.51 H new ATOM 0 HG3 ARG A 16 -11.910 -0.205 1.980 1.00 1.51 H new ATOM 0 HD2 ARG A 16 -13.448 -1.605 3.195 1.00 2.00 H new ATOM 0 HD3 ARG A 16 -11.995 -2.561 2.977 1.00 2.00 H new ATOM 0 HE ARG A 16 -12.173 -1.008 5.497 1.00 1.82 H new ATOM 0 HH11 ARG A 16 -12.977 -4.113 4.001 1.00 3.79 H new ATOM 0 HH12 ARG A 16 -12.751 -5.017 5.502 1.00 3.79 H new ATOM 0 HH21 ARG A 16 -11.676 -2.166 7.335 1.00 3.49 H new ATOM 0 HH22 ARG A 16 -12.005 -3.900 7.413 1.00 3.49 H new ATOM 251 N ALA A 17 -7.018 0.349 2.199 1.00 0.55 N ATOM 252 CA ALA A 17 -5.575 0.227 2.376 1.00 0.57 C ATOM 253 C ALA A 17 -4.942 1.563 2.790 1.00 0.61 C ATOM 254 O ALA A 17 -4.070 1.610 3.657 1.00 0.75 O ATOM 255 CB ALA A 17 -4.931 -0.277 1.084 1.00 0.57 C ATOM 0 H ALA A 17 -7.319 0.299 1.226 1.00 0.55 H new ATOM 0 HA ALA A 17 -5.396 -0.491 3.177 1.00 0.57 H new ATOM 0 HB1 ALA A 17 -3.854 -0.365 1.225 1.00 0.57 H new ATOM 0 HB2 ALA A 17 -5.345 -1.252 0.828 1.00 0.57 H new ATOM 0 HB3 ALA A 17 -5.135 0.427 0.277 1.00 0.57 H new ATOM 261 N LYS A 18 -5.353 2.657 2.145 1.00 0.55 N ATOM 262 CA LYS A 18 -4.933 3.991 2.555 1.00 0.60 C ATOM 263 C LYS A 18 -5.362 4.164 4.011 1.00 0.55 C ATOM 264 O LYS A 18 -4.571 4.543 4.872 1.00 0.60 O ATOM 265 CB LYS A 18 -5.563 5.050 1.624 1.00 0.69 C ATOM 266 CG LYS A 18 -5.533 6.490 2.168 1.00 0.92 C ATOM 267 CD LYS A 18 -4.166 7.011 2.647 1.00 2.02 C ATOM 268 CE LYS A 18 -4.345 8.316 3.448 1.00 2.37 C ATOM 269 NZ LYS A 18 -4.405 9.519 2.603 1.00 2.30 N ATOM 0 H LYS A 18 -5.976 2.641 1.337 1.00 0.55 H new ATOM 0 HA LYS A 18 -3.853 4.120 2.479 1.00 0.60 H new ATOM 0 HB2 LYS A 18 -5.042 5.028 0.667 1.00 0.69 H new ATOM 0 HB3 LYS A 18 -6.599 4.772 1.430 1.00 0.69 H new ATOM 0 HG2 LYS A 18 -5.899 7.158 1.388 1.00 0.92 H new ATOM 0 HG3 LYS A 18 -6.235 6.556 3.000 1.00 0.92 H new ATOM 0 HD2 LYS A 18 -3.679 6.259 3.267 1.00 2.02 H new ATOM 0 HD3 LYS A 18 -3.515 7.188 1.790 1.00 2.02 H new ATOM 0 HE2 LYS A 18 -5.260 8.249 4.037 1.00 2.37 H new ATOM 0 HE3 LYS A 18 -3.519 8.417 4.152 1.00 2.37 H new ATOM 0 HZ1 LYS A 18 -4.577 10.354 3.199 1.00 2.30 H new ATOM 0 HZ2 LYS A 18 -3.503 9.634 2.098 1.00 2.30 H new ATOM 0 HZ3 LYS A 18 -5.178 9.421 1.914 1.00 2.30 H new ATOM 283 N ASP A 19 -6.634 3.865 4.261 1.00 0.52 N ATOM 284 CA ASP A 19 -7.243 3.994 5.572 1.00 0.55 C ATOM 285 C ASP A 19 -6.510 3.140 6.615 1.00 0.51 C ATOM 286 O ASP A 19 -6.341 3.549 7.761 1.00 0.55 O ATOM 287 CB ASP A 19 -8.715 3.606 5.434 1.00 0.61 C ATOM 288 CG ASP A 19 -9.591 4.125 6.545 1.00 0.96 C ATOM 289 OD1 ASP A 19 -9.331 5.231 7.072 1.00 2.08 O ATOM 290 OD2 ASP A 19 -10.630 3.479 6.770 1.00 1.76 O ATOM 0 H ASP A 19 -7.275 3.522 3.546 1.00 0.52 H new ATOM 0 HA ASP A 19 -7.168 5.021 5.930 1.00 0.55 H new ATOM 0 HB2 ASP A 19 -9.092 3.981 4.482 1.00 0.61 H new ATOM 0 HB3 ASP A 19 -8.792 2.519 5.401 1.00 0.61 H new ATOM 295 N LEU A 20 -6.046 1.957 6.206 1.00 0.66 N ATOM 296 CA LEU A 20 -5.232 1.059 7.014 1.00 0.79 C ATOM 297 C LEU A 20 -3.968 1.827 7.405 1.00 0.72 C ATOM 298 O LEU A 20 -3.710 1.991 8.595 1.00 0.69 O ATOM 299 CB LEU A 20 -4.951 -0.247 6.236 1.00 0.99 C ATOM 300 CG LEU A 20 -4.234 -1.412 6.946 1.00 1.22 C ATOM 301 CD1 LEU A 20 -3.121 -1.000 7.890 1.00 2.46 C ATOM 302 CD2 LEU A 20 -5.208 -2.260 7.767 1.00 1.50 C ATOM 0 H LEU A 20 -6.235 1.590 5.273 1.00 0.66 H new ATOM 0 HA LEU A 20 -5.742 0.748 7.926 1.00 0.79 H new ATOM 0 HB2 LEU A 20 -5.907 -0.624 5.874 1.00 0.99 H new ATOM 0 HB3 LEU A 20 -4.359 0.016 5.359 1.00 0.99 H new ATOM 0 HG LEU A 20 -3.798 -1.973 6.119 1.00 1.22 H new ATOM 0 HD11 LEU A 20 -2.678 -1.888 8.340 1.00 2.46 H new ATOM 0 HD12 LEU A 20 -2.357 -0.455 7.336 1.00 2.46 H new ATOM 0 HD13 LEU A 20 -3.527 -0.360 8.673 1.00 2.46 H new ATOM 0 HD21 LEU A 20 -4.665 -3.071 8.252 1.00 1.50 H new ATOM 0 HD22 LEU A 20 -5.683 -1.637 8.525 1.00 1.50 H new ATOM 0 HD23 LEU A 20 -5.971 -2.677 7.110 1.00 1.50 H new ATOM 314 N ALA A 21 -3.173 2.307 6.435 1.00 0.71 N ATOM 315 CA ALA A 21 -1.936 3.010 6.777 1.00 0.68 C ATOM 316 C ALA A 21 -2.219 4.188 7.721 1.00 0.50 C ATOM 317 O ALA A 21 -1.547 4.339 8.740 1.00 0.44 O ATOM 318 CB ALA A 21 -1.142 3.453 5.533 1.00 0.83 C ATOM 0 H ALA A 21 -3.361 2.223 5.436 1.00 0.71 H new ATOM 0 HA ALA A 21 -1.300 2.300 7.305 1.00 0.68 H new ATOM 0 HB1 ALA A 21 -0.234 3.969 5.846 1.00 0.83 H new ATOM 0 HB2 ALA A 21 -0.876 2.578 4.940 1.00 0.83 H new ATOM 0 HB3 ALA A 21 -1.753 4.126 4.932 1.00 0.83 H new ATOM 324 N GLU A 22 -3.213 5.015 7.388 1.00 0.51 N ATOM 325 CA GLU A 22 -3.569 6.196 8.165 1.00 0.49 C ATOM 326 C GLU A 22 -3.834 5.772 9.612 1.00 0.51 C ATOM 327 O GLU A 22 -3.233 6.296 10.557 1.00 0.57 O ATOM 328 CB GLU A 22 -4.781 6.874 7.508 1.00 0.62 C ATOM 329 CG GLU A 22 -5.288 8.090 8.298 1.00 0.86 C ATOM 330 CD GLU A 22 -6.760 7.974 8.602 1.00 1.92 C ATOM 331 OE1 GLU A 22 -7.110 7.194 9.508 1.00 3.16 O ATOM 332 OE2 GLU A 22 -7.550 8.666 7.922 1.00 2.47 O ATOM 0 H GLU A 22 -3.797 4.879 6.563 1.00 0.51 H new ATOM 0 HA GLU A 22 -2.759 6.925 8.182 1.00 0.49 H new ATOM 0 HB2 GLU A 22 -4.512 7.189 6.500 1.00 0.62 H new ATOM 0 HB3 GLU A 22 -5.588 6.148 7.411 1.00 0.62 H new ATOM 0 HG2 GLU A 22 -4.729 8.180 9.229 1.00 0.86 H new ATOM 0 HG3 GLU A 22 -5.104 9.000 7.727 1.00 0.86 H new ATOM 339 N LYS A 23 -4.722 4.796 9.789 1.00 0.61 N ATOM 340 CA LYS A 23 -5.051 4.308 11.108 1.00 0.76 C ATOM 341 C LYS A 23 -3.785 3.823 11.806 1.00 0.75 C ATOM 342 O LYS A 23 -3.548 4.178 12.957 1.00 0.89 O ATOM 343 CB LYS A 23 -6.139 3.232 11.024 1.00 0.96 C ATOM 344 CG LYS A 23 -6.811 3.025 12.386 1.00 1.63 C ATOM 345 CD LYS A 23 -6.112 1.935 13.207 1.00 3.36 C ATOM 346 CE LYS A 23 -6.331 2.178 14.705 1.00 4.17 C ATOM 347 NZ LYS A 23 -6.235 0.934 15.492 1.00 5.28 N ATOM 0 H LYS A 23 -5.222 4.333 9.030 1.00 0.61 H new ATOM 0 HA LYS A 23 -5.463 5.116 11.712 1.00 0.76 H new ATOM 0 HB2 LYS A 23 -6.887 3.522 10.286 1.00 0.96 H new ATOM 0 HB3 LYS A 23 -5.702 2.293 10.683 1.00 0.96 H new ATOM 0 HG2 LYS A 23 -6.800 3.962 12.943 1.00 1.63 H new ATOM 0 HG3 LYS A 23 -7.856 2.754 12.238 1.00 1.63 H new ATOM 0 HD2 LYS A 23 -6.501 0.955 12.930 1.00 3.36 H new ATOM 0 HD3 LYS A 23 -5.045 1.930 12.984 1.00 3.36 H new ATOM 0 HE2 LYS A 23 -5.592 2.893 15.067 1.00 4.17 H new ATOM 0 HE3 LYS A 23 -7.312 2.628 14.859 1.00 4.17 H new ATOM 0 HZ1 LYS A 23 -5.869 1.151 16.441 1.00 5.28 H new ATOM 0 HZ2 LYS A 23 -7.177 0.502 15.575 1.00 5.28 H new ATOM 0 HZ3 LYS A 23 -5.591 0.271 15.016 1.00 5.28 H new ATOM 361 N LEU A 24 -2.967 3.019 11.128 1.00 0.72 N ATOM 362 CA LEU A 24 -1.752 2.468 11.705 1.00 0.78 C ATOM 363 C LEU A 24 -0.849 3.552 12.290 1.00 0.68 C ATOM 364 O LEU A 24 -0.230 3.318 13.327 1.00 0.87 O ATOM 365 CB LEU A 24 -0.952 1.654 10.690 1.00 0.96 C ATOM 366 CG LEU A 24 -1.306 0.171 10.583 1.00 1.39 C ATOM 367 CD1 LEU A 24 -0.368 -0.417 9.524 1.00 1.75 C ATOM 368 CD2 LEU A 24 -1.167 -0.638 11.877 1.00 1.54 C ATOM 0 H LEU A 24 -3.132 2.734 10.163 1.00 0.72 H new ATOM 0 HA LEU A 24 -2.083 1.810 12.508 1.00 0.78 H new ATOM 0 HB2 LEU A 24 -1.082 2.109 9.708 1.00 0.96 H new ATOM 0 HB3 LEU A 24 0.105 1.736 10.942 1.00 0.96 H new ATOM 0 HG LEU A 24 -2.364 0.105 10.330 1.00 1.39 H new ATOM 0 HD11 LEU A 24 -0.576 -1.480 9.404 1.00 1.75 H new ATOM 0 HD12 LEU A 24 -0.526 0.093 8.574 1.00 1.75 H new ATOM 0 HD13 LEU A 24 0.667 -0.283 9.840 1.00 1.75 H new ATOM 0 HD21 LEU A 24 -1.443 -1.676 11.689 1.00 1.54 H new ATOM 0 HD22 LEU A 24 -0.135 -0.594 12.225 1.00 1.54 H new ATOM 0 HD23 LEU A 24 -1.825 -0.221 12.639 1.00 1.54 H new ATOM 380 N SER A 25 -0.735 4.709 11.638 1.00 0.64 N ATOM 381 CA SER A 25 0.058 5.801 12.192 1.00 0.87 C ATOM 382 C SER A 25 -0.465 6.166 13.581 1.00 1.30 C ATOM 383 O SER A 25 0.309 6.340 14.515 1.00 1.93 O ATOM 384 CB SER A 25 0.083 7.005 11.243 1.00 1.21 C ATOM 385 OG SER A 25 0.651 6.645 9.994 1.00 1.45 O ATOM 0 H SER A 25 -1.175 4.911 10.740 1.00 0.64 H new ATOM 0 HA SER A 25 1.092 5.473 12.299 1.00 0.87 H new ATOM 0 HB2 SER A 25 -0.930 7.378 11.094 1.00 1.21 H new ATOM 0 HB3 SER A 25 0.659 7.815 11.690 1.00 1.21 H new ATOM 0 HG SER A 25 1.602 6.441 10.114 1.00 1.45 H new ATOM 391 N ASN A 26 -1.783 6.237 13.728 1.00 1.17 N ATOM 392 CA ASN A 26 -2.430 6.570 14.986 1.00 1.56 C ATOM 393 C ASN A 26 -2.460 5.387 15.955 1.00 1.72 C ATOM 394 O ASN A 26 -2.532 5.582 17.168 1.00 2.21 O ATOM 395 CB ASN A 26 -3.815 7.189 14.755 1.00 1.52 C ATOM 396 CG ASN A 26 -3.789 8.428 13.858 1.00 1.61 C ATOM 397 OD1 ASN A 26 -4.023 9.538 14.335 1.00 2.45 O ATOM 398 ND2 ASN A 26 -3.525 8.299 12.562 1.00 1.96 N ATOM 0 H ASN A 26 -2.438 6.062 12.966 1.00 1.17 H new ATOM 0 HA ASN A 26 -1.823 7.333 15.473 1.00 1.56 H new ATOM 0 HB2 ASN A 26 -4.469 6.440 14.308 1.00 1.52 H new ATOM 0 HB3 ASN A 26 -4.250 7.457 15.718 1.00 1.52 H new ATOM 0 HD21 ASN A 26 -3.516 9.122 11.959 1.00 1.96 H new ATOM 0 HD22 ASN A 26 -3.331 7.377 12.170 1.00 1.96 H new ATOM 405 N GLU A 27 -2.388 4.155 15.447 1.00 1.53 N ATOM 406 CA GLU A 27 -2.397 2.937 16.222 1.00 1.89 C ATOM 407 C GLU A 27 -1.051 2.776 16.919 1.00 1.77 C ATOM 408 O GLU A 27 -1.006 2.449 18.102 1.00 2.11 O ATOM 409 CB GLU A 27 -2.629 1.765 15.255 1.00 2.16 C ATOM 410 CG GLU A 27 -2.857 0.463 16.005 1.00 3.01 C ATOM 411 CD GLU A 27 -3.167 -0.705 15.091 1.00 4.09 C ATOM 412 OE1 GLU A 27 -4.329 -0.764 14.633 1.00 4.17 O ATOM 413 OE2 GLU A 27 -2.276 -1.549 14.873 1.00 5.46 O ATOM 0 H GLU A 27 -2.319 3.984 14.444 1.00 1.53 H new ATOM 0 HA GLU A 27 -3.183 2.963 16.977 1.00 1.89 H new ATOM 0 HB2 GLU A 27 -3.491 1.978 14.623 1.00 2.16 H new ATOM 0 HB3 GLU A 27 -1.768 1.660 14.595 1.00 2.16 H new ATOM 0 HG2 GLU A 27 -1.970 0.230 16.594 1.00 3.01 H new ATOM 0 HG3 GLU A 27 -3.680 0.595 16.707 1.00 3.01 H new ATOM 420 N ARG A 28 0.030 2.913 16.155 1.00 1.48 N ATOM 421 CA ARG A 28 1.356 2.524 16.594 1.00 1.72 C ATOM 422 C ARG A 28 2.147 3.731 17.065 1.00 2.01 C ATOM 423 O ARG A 28 1.641 4.852 17.143 1.00 2.23 O ATOM 424 CB ARG A 28 2.083 1.791 15.456 1.00 1.51 C ATOM 425 CG ARG A 28 1.242 0.595 14.998 1.00 1.65 C ATOM 426 CD ARG A 28 2.095 -0.584 14.517 1.00 1.99 C ATOM 427 NE ARG A 28 3.284 -0.214 13.727 1.00 2.77 N ATOM 428 CZ ARG A 28 3.294 0.193 12.452 1.00 4.37 C ATOM 429 NH1 ARG A 28 2.178 0.669 11.911 1.00 5.09 N ATOM 430 NH2 ARG A 28 4.401 0.129 11.718 1.00 5.94 N ATOM 0 H ARG A 28 0.004 3.299 15.211 1.00 1.48 H new ATOM 0 HA ARG A 28 1.264 1.846 17.442 1.00 1.72 H new ATOM 0 HB2 ARG A 28 2.252 2.471 14.621 1.00 1.51 H new ATOM 0 HB3 ARG A 28 3.062 1.452 15.795 1.00 1.51 H new ATOM 0 HG2 ARG A 28 0.608 0.266 15.822 1.00 1.65 H new ATOM 0 HG3 ARG A 28 0.579 0.910 14.192 1.00 1.65 H new ATOM 0 HD2 ARG A 28 2.419 -1.156 15.386 1.00 1.99 H new ATOM 0 HD3 ARG A 28 1.469 -1.244 13.916 1.00 1.99 H new ATOM 0 HE ARG A 28 4.187 -0.274 14.198 1.00 2.77 H new ATOM 0 HH11 ARG A 28 1.324 0.722 12.466 1.00 5.09 H new ATOM 0 HH12 ARG A 28 2.175 0.982 10.940 1.00 5.09 H new ATOM 0 HH21 ARG A 28 5.262 -0.235 12.125 1.00 5.94 H new ATOM 0 HH22 ARG A 28 4.389 0.444 10.748 1.00 5.94 H new ATOM 444 N ASP A 29 3.423 3.483 17.321 1.00 2.25 N ATOM 445 CA ASP A 29 4.373 4.422 17.856 1.00 2.74 C ATOM 446 C ASP A 29 4.585 5.575 16.887 1.00 1.56 C ATOM 447 O ASP A 29 4.221 6.702 17.222 1.00 2.45 O ATOM 448 CB ASP A 29 5.698 3.711 18.195 1.00 4.07 C ATOM 449 CG ASP A 29 6.291 2.817 17.120 1.00 5.61 C ATOM 450 OD1 ASP A 29 5.746 2.737 15.997 1.00 6.15 O ATOM 451 OD2 ASP A 29 7.253 2.096 17.459 1.00 6.96 O ATOM 0 H ASP A 29 3.837 2.567 17.148 1.00 2.25 H new ATOM 0 HA ASP A 29 3.976 4.839 18.781 1.00 2.74 H new ATOM 0 HB2 ASP A 29 6.436 4.472 18.449 1.00 4.07 H new ATOM 0 HB3 ASP A 29 5.541 3.108 19.089 1.00 4.07 H new ATOM 456 N ASP A 30 5.220 5.358 15.742 1.00 0.82 N ATOM 457 CA ASP A 30 5.818 6.465 15.004 1.00 1.99 C ATOM 458 C ASP A 30 5.969 6.192 13.510 1.00 1.73 C ATOM 459 O ASP A 30 6.734 6.874 12.833 1.00 1.90 O ATOM 460 CB ASP A 30 7.127 6.892 15.699 1.00 3.40 C ATOM 461 CG ASP A 30 8.409 6.477 15.009 1.00 4.01 C ATOM 462 OD1 ASP A 30 8.532 5.362 14.462 1.00 3.69 O ATOM 463 OD2 ASP A 30 9.341 7.304 15.050 1.00 5.53 O ATOM 0 H ASP A 30 5.334 4.441 15.309 1.00 0.82 H new ATOM 0 HA ASP A 30 5.130 7.310 15.033 1.00 1.99 H new ATOM 0 HB2 ASP A 30 7.126 7.978 15.798 1.00 3.40 H new ATOM 0 HB3 ASP A 30 7.131 6.480 16.708 1.00 3.40 H new ATOM 468 N PHE A 31 5.208 5.240 12.965 1.00 1.41 N ATOM 469 CA PHE A 31 5.313 4.914 11.553 1.00 1.13 C ATOM 470 C PHE A 31 4.462 5.880 10.717 1.00 1.07 C ATOM 471 O PHE A 31 3.324 6.199 11.069 1.00 1.36 O ATOM 472 CB PHE A 31 5.022 3.412 11.339 1.00 0.96 C ATOM 473 CG PHE A 31 3.941 3.025 10.347 1.00 0.68 C ATOM 474 CD1 PHE A 31 2.616 3.427 10.576 1.00 1.72 C ATOM 475 CD2 PHE A 31 4.234 2.229 9.223 1.00 1.85 C ATOM 476 CE1 PHE A 31 1.658 3.272 9.564 1.00 1.87 C ATOM 477 CE2 PHE A 31 3.197 1.844 8.354 1.00 2.33 C ATOM 478 CZ PHE A 31 1.926 2.426 8.478 1.00 1.69 C ATOM 0 H PHE A 31 4.520 4.690 13.480 1.00 1.41 H new ATOM 0 HA PHE A 31 6.331 5.062 11.192 1.00 1.13 H new ATOM 0 HB2 PHE A 31 5.950 2.935 11.023 1.00 0.96 H new ATOM 0 HB3 PHE A 31 4.756 2.983 12.305 1.00 0.96 H new ATOM 0 HD1 PHE A 31 2.336 3.854 11.528 1.00 1.72 H new ATOM 0 HD2 PHE A 31 5.249 1.916 9.029 1.00 1.85 H new ATOM 0 HE1 PHE A 31 0.718 3.801 9.621 1.00 1.87 H new ATOM 0 HE2 PHE A 31 3.379 1.101 7.592 1.00 2.33 H new ATOM 0 HZ PHE A 31 1.161 2.224 7.743 1.00 1.69 H new ATOM 488 N GLN A 32 5.028 6.358 9.612 1.00 0.91 N ATOM 489 CA GLN A 32 4.359 7.184 8.618 1.00 0.91 C ATOM 490 C GLN A 32 4.465 6.460 7.280 1.00 0.77 C ATOM 491 O GLN A 32 5.238 5.508 7.143 1.00 0.83 O ATOM 492 CB GLN A 32 5.027 8.566 8.516 1.00 1.09 C ATOM 493 CG GLN A 32 4.645 9.520 9.659 1.00 1.73 C ATOM 494 CD GLN A 32 5.209 9.103 11.006 1.00 2.05 C ATOM 495 OE1 GLN A 32 4.482 8.928 11.980 1.00 3.47 O ATOM 496 NE2 GLN A 32 6.517 8.938 11.091 1.00 2.63 N ATOM 0 H GLN A 32 6.003 6.172 9.378 1.00 0.91 H new ATOM 0 HA GLN A 32 3.318 7.340 8.900 1.00 0.91 H new ATOM 0 HB2 GLN A 32 6.109 8.437 8.508 1.00 1.09 H new ATOM 0 HB3 GLN A 32 4.753 9.023 7.565 1.00 1.09 H new ATOM 0 HG2 GLN A 32 5.000 10.523 9.420 1.00 1.73 H new ATOM 0 HG3 GLN A 32 3.559 9.574 9.729 1.00 1.73 H new ATOM 0 HE21 GLN A 32 7.104 9.088 10.271 1.00 2.63 H new ATOM 0 HE22 GLN A 32 6.940 8.660 11.977 1.00 2.63 H new ATOM 505 N TYR A 33 3.708 6.926 6.290 1.00 0.98 N ATOM 506 CA TYR A 33 3.762 6.433 4.928 1.00 1.15 C ATOM 507 C TYR A 33 3.635 7.619 3.969 1.00 1.06 C ATOM 508 O TYR A 33 2.920 8.576 4.281 1.00 1.15 O ATOM 509 CB TYR A 33 2.650 5.422 4.680 1.00 1.53 C ATOM 510 CG TYR A 33 1.287 5.974 4.984 1.00 1.20 C ATOM 511 CD1 TYR A 33 0.825 5.938 6.305 1.00 2.10 C ATOM 512 CD2 TYR A 33 0.561 6.660 3.995 1.00 1.94 C ATOM 513 CE1 TYR A 33 -0.387 6.550 6.621 1.00 2.49 C ATOM 514 CE2 TYR A 33 -0.693 7.201 4.299 1.00 1.61 C ATOM 515 CZ TYR A 33 -1.145 7.177 5.623 1.00 1.45 C ATOM 516 OH TYR A 33 -2.114 8.051 5.999 1.00 1.97 O ATOM 0 H TYR A 33 3.027 7.674 6.422 1.00 0.98 H new ATOM 0 HA TYR A 33 4.713 5.928 4.760 1.00 1.15 H new ATOM 0 HB2 TYR A 33 2.683 5.100 3.639 1.00 1.53 H new ATOM 0 HB3 TYR A 33 2.825 4.538 5.293 1.00 1.53 H new ATOM 0 HD1 TYR A 33 1.402 5.441 7.071 1.00 2.10 H new ATOM 0 HD2 TYR A 33 0.971 6.769 3.002 1.00 1.94 H new ATOM 0 HE1 TYR A 33 -0.744 6.541 7.640 1.00 2.49 H new ATOM 0 HE2 TYR A 33 -1.305 7.632 3.521 1.00 1.61 H new ATOM 0 HH TYR A 33 -1.922 8.934 5.621 1.00 1.97 H new ATOM 526 N GLN A 34 4.251 7.535 2.790 1.00 1.30 N ATOM 527 CA GLN A 34 4.043 8.496 1.712 1.00 1.27 C ATOM 528 C GLN A 34 3.022 7.915 0.749 1.00 1.05 C ATOM 529 O GLN A 34 3.102 6.749 0.380 1.00 1.20 O ATOM 530 CB GLN A 34 5.363 8.756 0.990 1.00 1.45 C ATOM 531 CG GLN A 34 5.290 9.635 -0.267 1.00 1.95 C ATOM 532 CD GLN A 34 4.898 11.075 0.030 1.00 2.05 C ATOM 533 OE1 GLN A 34 5.538 11.735 0.846 1.00 2.86 O ATOM 534 NE2 GLN A 34 3.856 11.573 -0.620 1.00 2.98 N ATOM 0 H GLN A 34 4.912 6.794 2.557 1.00 1.30 H new ATOM 0 HA GLN A 34 3.679 9.442 2.112 1.00 1.27 H new ATOM 0 HB2 GLN A 34 6.052 9.223 1.694 1.00 1.45 H new ATOM 0 HB3 GLN A 34 5.795 7.795 0.711 1.00 1.45 H new ATOM 0 HG2 GLN A 34 6.259 9.625 -0.766 1.00 1.95 H new ATOM 0 HG3 GLN A 34 4.569 9.205 -0.962 1.00 1.95 H new ATOM 0 HE21 GLN A 34 3.349 10.995 -1.290 1.00 2.98 H new ATOM 0 HE22 GLN A 34 3.561 12.534 -0.450 1.00 2.98 H new ATOM 543 N TYR A 35 2.087 8.734 0.297 1.00 0.85 N ATOM 544 CA TYR A 35 1.108 8.343 -0.711 1.00 0.71 C ATOM 545 C TYR A 35 1.542 8.945 -2.042 1.00 0.75 C ATOM 546 O TYR A 35 1.859 10.136 -2.139 1.00 0.90 O ATOM 547 CB TYR A 35 -0.314 8.703 -0.264 1.00 0.71 C ATOM 548 CG TYR A 35 -1.527 8.272 -1.090 1.00 0.67 C ATOM 549 CD1 TYR A 35 -1.441 7.484 -2.257 1.00 1.81 C ATOM 550 CD2 TYR A 35 -2.795 8.721 -0.678 1.00 2.02 C ATOM 551 CE1 TYR A 35 -2.572 7.277 -3.065 1.00 1.69 C ATOM 552 CE2 TYR A 35 -3.937 8.461 -1.449 1.00 2.31 C ATOM 553 CZ TYR A 35 -3.810 7.817 -2.686 1.00 1.12 C ATOM 554 OH TYR A 35 -4.882 7.758 -3.522 1.00 1.56 O ATOM 0 H TYR A 35 1.983 9.696 0.620 1.00 0.85 H new ATOM 0 HA TYR A 35 1.073 7.262 -0.843 1.00 0.71 H new ATOM 0 HB2 TYR A 35 -0.448 8.295 0.738 1.00 0.71 H new ATOM 0 HB3 TYR A 35 -0.357 9.789 -0.175 1.00 0.71 H new ATOM 0 HD1 TYR A 35 -0.498 7.036 -2.532 1.00 1.81 H new ATOM 0 HD2 TYR A 35 -2.890 9.274 0.245 1.00 2.02 H new ATOM 0 HE1 TYR A 35 -2.488 6.703 -3.976 1.00 1.69 H new ATOM 0 HE2 TYR A 35 -4.912 8.757 -1.090 1.00 2.31 H new ATOM 0 HH TYR A 35 -4.598 7.978 -4.434 1.00 1.56 H new ATOM 564 N VAL A 36 1.635 8.070 -3.033 1.00 0.73 N ATOM 565 CA VAL A 36 2.084 8.296 -4.378 1.00 0.80 C ATOM 566 C VAL A 36 0.917 7.929 -5.297 1.00 0.78 C ATOM 567 O VAL A 36 0.755 6.774 -5.696 1.00 1.12 O ATOM 568 CB VAL A 36 3.344 7.436 -4.596 1.00 0.82 C ATOM 569 CG1 VAL A 36 3.847 7.613 -6.035 1.00 0.97 C ATOM 570 CG2 VAL A 36 4.465 7.877 -3.647 1.00 0.91 C ATOM 0 H VAL A 36 1.370 7.095 -2.890 1.00 0.73 H new ATOM 0 HA VAL A 36 2.363 9.329 -4.588 1.00 0.80 H new ATOM 0 HB VAL A 36 3.083 6.395 -4.404 1.00 0.82 H new ATOM 0 HG11 VAL A 36 4.738 7.004 -6.186 1.00 0.97 H new ATOM 0 HG12 VAL A 36 3.070 7.300 -6.733 1.00 0.97 H new ATOM 0 HG13 VAL A 36 4.090 8.661 -6.209 1.00 0.97 H new ATOM 0 HG21 VAL A 36 5.347 7.259 -3.814 1.00 0.91 H new ATOM 0 HG22 VAL A 36 4.712 8.922 -3.836 1.00 0.91 H new ATOM 0 HG23 VAL A 36 4.133 7.764 -2.615 1.00 0.91 H new ATOM 580 N ASP A 37 0.095 8.913 -5.662 1.00 0.98 N ATOM 581 CA ASP A 37 -0.912 8.683 -6.685 1.00 1.12 C ATOM 582 C ASP A 37 -0.193 8.599 -8.017 1.00 1.04 C ATOM 583 O ASP A 37 0.572 9.497 -8.378 1.00 1.12 O ATOM 584 CB ASP A 37 -1.978 9.777 -6.748 1.00 1.49 C ATOM 585 CG ASP A 37 -2.851 9.830 -5.512 1.00 2.09 C ATOM 586 OD1 ASP A 37 -2.477 10.542 -4.556 1.00 2.92 O ATOM 587 OD2 ASP A 37 -3.899 9.149 -5.542 1.00 2.73 O ATOM 0 H ASP A 37 0.108 9.855 -5.272 1.00 0.98 H new ATOM 0 HA ASP A 37 -1.441 7.761 -6.442 1.00 1.12 H new ATOM 0 HB2 ASP A 37 -1.491 10.743 -6.883 1.00 1.49 H new ATOM 0 HB3 ASP A 37 -2.607 9.612 -7.623 1.00 1.49 H new ATOM 592 N ILE A 38 -0.441 7.509 -8.736 1.00 1.07 N ATOM 593 CA ILE A 38 0.137 7.255 -10.040 1.00 1.08 C ATOM 594 C ILE A 38 -0.277 8.328 -11.043 1.00 1.20 C ATOM 595 O ILE A 38 0.480 8.629 -11.964 1.00 1.22 O ATOM 596 CB ILE A 38 -0.249 5.848 -10.519 1.00 1.27 C ATOM 597 CG1 ILE A 38 -1.770 5.661 -10.677 1.00 1.51 C ATOM 598 CG2 ILE A 38 0.365 4.803 -9.577 1.00 1.36 C ATOM 599 CD1 ILE A 38 -2.130 4.269 -11.195 1.00 1.54 C ATOM 0 H ILE A 38 -1.063 6.766 -8.417 1.00 1.07 H new ATOM 0 HA ILE A 38 1.223 7.300 -9.959 1.00 1.08 H new ATOM 0 HB ILE A 38 0.160 5.709 -11.520 1.00 1.27 H new ATOM 0 HG12 ILE A 38 -2.256 5.826 -9.716 1.00 1.51 H new ATOM 0 HG13 ILE A 38 -2.157 6.414 -11.364 1.00 1.51 H new ATOM 0 HG21 ILE A 38 0.092 3.803 -9.915 1.00 1.36 H new ATOM 0 HG22 ILE A 38 1.450 4.904 -9.580 1.00 1.36 H new ATOM 0 HG23 ILE A 38 -0.011 4.959 -8.566 1.00 1.36 H new ATOM 0 HD11 ILE A 38 -3.213 4.185 -11.290 1.00 1.54 H new ATOM 0 HD12 ILE A 38 -1.667 4.112 -12.169 1.00 1.54 H new ATOM 0 HD13 ILE A 38 -1.768 3.516 -10.496 1.00 1.54 H new ATOM 611 N ARG A 39 -1.452 8.934 -10.849 1.00 1.44 N ATOM 612 CA ARG A 39 -2.051 9.942 -11.721 1.00 1.70 C ATOM 613 C ARG A 39 -1.428 11.322 -11.482 1.00 1.76 C ATOM 614 O ARG A 39 -2.113 12.343 -11.437 1.00 2.62 O ATOM 615 CB ARG A 39 -3.587 9.917 -11.583 1.00 2.10 C ATOM 616 CG ARG A 39 -4.097 8.479 -11.405 1.00 2.72 C ATOM 617 CD ARG A 39 -5.618 8.372 -11.315 1.00 3.19 C ATOM 618 NE ARG A 39 -6.031 6.962 -11.383 1.00 4.12 N ATOM 619 CZ ARG A 39 -5.793 6.010 -10.465 1.00 5.18 C ATOM 620 NH1 ARG A 39 -5.217 6.305 -9.303 1.00 5.64 N ATOM 621 NH2 ARG A 39 -6.121 4.748 -10.713 1.00 6.37 N ATOM 0 H ARG A 39 -2.037 8.723 -10.041 1.00 1.44 H new ATOM 0 HA ARG A 39 -1.829 9.702 -12.761 1.00 1.70 H new ATOM 0 HB2 ARG A 39 -3.889 10.523 -10.729 1.00 2.10 H new ATOM 0 HB3 ARG A 39 -4.043 10.362 -12.467 1.00 2.10 H new ATOM 0 HG2 ARG A 39 -3.748 7.873 -12.241 1.00 2.72 H new ATOM 0 HG3 ARG A 39 -3.658 8.057 -10.501 1.00 2.72 H new ATOM 0 HD2 ARG A 39 -5.967 8.817 -10.383 1.00 3.19 H new ATOM 0 HD3 ARG A 39 -6.078 8.933 -12.128 1.00 3.19 H new ATOM 0 HE ARG A 39 -6.552 6.677 -12.213 1.00 4.12 H new ATOM 0 HH11 ARG A 39 -4.948 7.267 -9.097 1.00 5.64 H new ATOM 0 HH12 ARG A 39 -5.044 5.569 -8.618 1.00 5.64 H new ATOM 0 HH21 ARG A 39 -6.555 4.499 -11.602 1.00 6.37 H new ATOM 0 HH22 ARG A 39 -5.939 4.027 -10.015 1.00 6.37 H new ATOM 635 N ALA A 40 -0.107 11.316 -11.350 1.00 1.44 N ATOM 636 CA ALA A 40 0.771 12.434 -11.095 1.00 1.52 C ATOM 637 C ALA A 40 2.136 12.052 -11.661 1.00 1.38 C ATOM 638 O ALA A 40 2.709 12.772 -12.473 1.00 1.57 O ATOM 639 CB ALA A 40 0.855 12.677 -9.587 1.00 1.59 C ATOM 0 H ALA A 40 0.417 10.444 -11.427 1.00 1.44 H new ATOM 0 HA ALA A 40 0.409 13.351 -11.560 1.00 1.52 H new ATOM 0 HB1 ALA A 40 1.517 13.520 -9.391 1.00 1.59 H new ATOM 0 HB2 ALA A 40 -0.139 12.898 -9.198 1.00 1.59 H new ATOM 0 HB3 ALA A 40 1.247 11.786 -9.096 1.00 1.59 H new ATOM 645 N GLU A 41 2.602 10.859 -11.286 1.00 1.18 N ATOM 646 CA GLU A 41 3.870 10.269 -11.682 1.00 1.29 C ATOM 647 C GLU A 41 3.851 9.779 -13.139 1.00 1.29 C ATOM 648 O GLU A 41 4.852 9.881 -13.848 1.00 1.70 O ATOM 649 CB GLU A 41 4.090 9.056 -10.776 1.00 1.46 C ATOM 650 CG GLU A 41 4.297 9.384 -9.294 1.00 1.71 C ATOM 651 CD GLU A 41 5.701 9.863 -9.018 1.00 2.00 C ATOM 652 OE1 GLU A 41 6.652 9.236 -9.546 1.00 2.68 O ATOM 653 OE2 GLU A 41 5.859 10.848 -8.273 1.00 2.79 O ATOM 0 H GLU A 41 2.071 10.250 -10.664 1.00 1.18 H new ATOM 0 HA GLU A 41 4.657 11.018 -11.594 1.00 1.29 H new ATOM 0 HB2 GLU A 41 3.231 8.391 -10.869 1.00 1.46 H new ATOM 0 HB3 GLU A 41 4.959 8.506 -11.136 1.00 1.46 H new ATOM 0 HG2 GLU A 41 3.585 10.150 -8.988 1.00 1.71 H new ATOM 0 HG3 GLU A 41 4.090 8.498 -8.693 1.00 1.71 H new ATOM 660 N GLY A 42 2.735 9.198 -13.578 1.00 1.10 N ATOM 661 CA GLY A 42 2.595 8.626 -14.911 1.00 1.20 C ATOM 662 C GLY A 42 2.680 7.097 -14.918 1.00 1.27 C ATOM 663 O GLY A 42 2.927 6.500 -15.965 1.00 1.69 O ATOM 0 H GLY A 42 1.893 9.112 -13.008 1.00 1.10 H new ATOM 0 HA2 GLY A 42 1.638 8.933 -15.333 1.00 1.20 H new ATOM 0 HA3 GLY A 42 3.374 9.031 -15.558 1.00 1.20 H new ATOM 667 N ILE A 43 2.481 6.438 -13.776 1.00 1.08 N ATOM 668 CA ILE A 43 2.797 5.019 -13.639 1.00 1.03 C ATOM 669 C ILE A 43 1.643 4.147 -14.154 1.00 1.04 C ATOM 670 O ILE A 43 0.473 4.524 -14.045 1.00 1.21 O ATOM 671 CB ILE A 43 3.147 4.719 -12.169 1.00 1.00 C ATOM 672 CG1 ILE A 43 4.301 5.575 -11.633 1.00 1.33 C ATOM 673 CG2 ILE A 43 3.470 3.249 -11.933 1.00 0.95 C ATOM 674 CD1 ILE A 43 5.505 5.684 -12.567 1.00 1.89 C ATOM 0 H ILE A 43 2.102 6.867 -12.932 1.00 1.08 H new ATOM 0 HA ILE A 43 3.664 4.774 -14.253 1.00 1.03 H new ATOM 0 HB ILE A 43 2.243 4.979 -11.618 1.00 1.00 H new ATOM 0 HG12 ILE A 43 3.926 6.578 -11.428 1.00 1.33 H new ATOM 0 HG13 ILE A 43 4.633 5.158 -10.682 1.00 1.33 H new ATOM 0 HG21 ILE A 43 3.709 3.093 -10.881 1.00 0.95 H new ATOM 0 HG22 ILE A 43 2.608 2.639 -12.203 1.00 0.95 H new ATOM 0 HG23 ILE A 43 4.324 2.961 -12.546 1.00 0.95 H new ATOM 0 HD11 ILE A 43 6.269 6.308 -12.104 1.00 1.89 H new ATOM 0 HD12 ILE A 43 5.912 4.690 -12.754 1.00 1.89 H new ATOM 0 HD13 ILE A 43 5.194 6.132 -13.511 1.00 1.89 H new ATOM 686 N THR A 44 1.978 2.979 -14.709 1.00 0.94 N ATOM 687 CA THR A 44 1.036 1.997 -15.230 1.00 0.98 C ATOM 688 C THR A 44 0.863 0.867 -14.202 1.00 0.86 C ATOM 689 O THR A 44 1.657 0.729 -13.271 1.00 0.77 O ATOM 690 CB THR A 44 1.523 1.489 -16.606 1.00 1.08 C ATOM 691 OG1 THR A 44 2.458 0.438 -16.479 1.00 1.38 O ATOM 692 CG2 THR A 44 2.194 2.594 -17.426 1.00 1.30 C ATOM 0 H THR A 44 2.950 2.685 -14.809 1.00 0.94 H new ATOM 0 HA THR A 44 0.056 2.447 -15.387 1.00 0.98 H new ATOM 0 HB THR A 44 0.625 1.139 -17.115 1.00 1.08 H new ATOM 0 HG1 THR A 44 2.741 0.143 -17.370 1.00 1.38 H new ATOM 0 HG21 THR A 44 2.519 2.189 -18.384 1.00 1.30 H new ATOM 0 HG22 THR A 44 1.484 3.403 -17.596 1.00 1.30 H new ATOM 0 HG23 THR A 44 3.057 2.977 -16.882 1.00 1.30 H new ATOM 700 N LYS A 45 -0.173 0.042 -14.339 1.00 0.95 N ATOM 701 CA LYS A 45 -0.358 -1.141 -13.520 1.00 0.93 C ATOM 702 C LYS A 45 0.814 -2.098 -13.741 1.00 0.84 C ATOM 703 O LYS A 45 1.401 -2.622 -12.794 1.00 0.79 O ATOM 704 CB LYS A 45 -1.695 -1.747 -13.963 1.00 1.14 C ATOM 705 CG LYS A 45 -2.264 -2.839 -13.067 1.00 1.36 C ATOM 706 CD LYS A 45 -1.413 -4.113 -13.142 1.00 2.84 C ATOM 707 CE LYS A 45 -2.153 -5.352 -12.650 1.00 3.96 C ATOM 708 NZ LYS A 45 -3.284 -5.747 -13.505 1.00 4.41 N ATOM 0 H LYS A 45 -0.911 0.182 -15.029 1.00 0.95 H new ATOM 0 HA LYS A 45 -0.382 -0.921 -12.453 1.00 0.93 H new ATOM 0 HB2 LYS A 45 -2.429 -0.944 -14.034 1.00 1.14 H new ATOM 0 HB3 LYS A 45 -1.571 -2.156 -14.966 1.00 1.14 H new ATOM 0 HG2 LYS A 45 -2.304 -2.485 -12.037 1.00 1.36 H new ATOM 0 HG3 LYS A 45 -3.288 -3.063 -13.367 1.00 1.36 H new ATOM 0 HD2 LYS A 45 -1.095 -4.271 -14.173 1.00 2.84 H new ATOM 0 HD3 LYS A 45 -0.510 -3.976 -12.548 1.00 2.84 H new ATOM 0 HE2 LYS A 45 -1.450 -6.183 -12.587 1.00 3.96 H new ATOM 0 HE3 LYS A 45 -2.520 -5.168 -11.640 1.00 3.96 H new ATOM 0 HZ1 LYS A 45 -3.340 -6.785 -13.549 1.00 4.41 H new ATOM 0 HZ2 LYS A 45 -4.168 -5.369 -13.108 1.00 4.41 H new ATOM 0 HZ3 LYS A 45 -3.144 -5.367 -14.463 1.00 4.41 H new ATOM 722 N GLU A 46 1.133 -2.362 -15.003 1.00 0.94 N ATOM 723 CA GLU A 46 2.179 -3.299 -15.357 1.00 0.97 C ATOM 724 C GLU A 46 3.498 -2.795 -14.769 1.00 0.76 C ATOM 725 O GLU A 46 4.217 -3.578 -14.151 1.00 0.70 O ATOM 726 CB GLU A 46 2.209 -3.425 -16.878 1.00 1.23 C ATOM 727 CG GLU A 46 3.454 -4.116 -17.434 1.00 2.06 C ATOM 728 CD GLU A 46 3.417 -4.046 -18.934 1.00 2.11 C ATOM 729 OE1 GLU A 46 2.519 -4.665 -19.540 1.00 2.92 O ATOM 730 OE2 GLU A 46 4.253 -3.302 -19.476 1.00 2.40 O ATOM 0 H GLU A 46 0.672 -1.931 -15.804 1.00 0.94 H new ATOM 0 HA GLU A 46 2.001 -4.294 -14.948 1.00 0.97 H new ATOM 0 HB2 GLU A 46 1.327 -3.978 -17.201 1.00 1.23 H new ATOM 0 HB3 GLU A 46 2.137 -2.428 -17.314 1.00 1.23 H new ATOM 0 HG2 GLU A 46 4.355 -3.633 -17.056 1.00 2.06 H new ATOM 0 HG3 GLU A 46 3.488 -5.155 -17.105 1.00 2.06 H new ATOM 737 N ASP A 47 3.796 -1.501 -14.936 1.00 0.77 N ATOM 738 CA ASP A 47 4.968 -0.846 -14.360 1.00 0.73 C ATOM 739 C ASP A 47 4.973 -1.174 -12.874 1.00 0.63 C ATOM 740 O ASP A 47 5.954 -1.676 -12.337 1.00 0.63 O ATOM 741 CB ASP A 47 4.895 0.676 -14.572 1.00 0.93 C ATOM 742 CG ASP A 47 6.016 1.503 -13.952 1.00 1.15 C ATOM 743 OD1 ASP A 47 6.668 1.066 -12.980 1.00 1.46 O ATOM 744 OD2 ASP A 47 6.238 2.626 -14.447 1.00 2.31 O ATOM 0 H ASP A 47 3.215 -0.870 -15.488 1.00 0.77 H new ATOM 0 HA ASP A 47 5.882 -1.197 -14.840 1.00 0.73 H new ATOM 0 HB2 ASP A 47 4.880 0.871 -15.644 1.00 0.93 H new ATOM 0 HB3 ASP A 47 3.946 1.031 -14.170 1.00 0.93 H new ATOM 749 N LEU A 48 3.841 -0.944 -12.218 1.00 0.62 N ATOM 750 CA LEU A 48 3.681 -1.254 -10.816 1.00 0.58 C ATOM 751 C LEU A 48 4.023 -2.701 -10.459 1.00 0.52 C ATOM 752 O LEU A 48 4.800 -2.901 -9.532 1.00 0.61 O ATOM 753 CB LEU A 48 2.285 -0.836 -10.333 1.00 0.64 C ATOM 754 CG LEU A 48 2.335 0.554 -9.697 1.00 0.84 C ATOM 755 CD1 LEU A 48 0.912 1.095 -9.526 1.00 1.03 C ATOM 756 CD2 LEU A 48 3.089 0.600 -8.359 1.00 1.14 C ATOM 0 H LEU A 48 3.012 -0.537 -12.651 1.00 0.62 H new ATOM 0 HA LEU A 48 4.420 -0.664 -10.273 1.00 0.58 H new ATOM 0 HB2 LEU A 48 1.588 -0.834 -11.171 1.00 0.64 H new ATOM 0 HB3 LEU A 48 1.911 -1.561 -9.610 1.00 0.64 H new ATOM 0 HG LEU A 48 2.902 1.187 -10.379 1.00 0.84 H new ATOM 0 HD11 LEU A 48 0.951 2.085 -9.073 1.00 1.03 H new ATOM 0 HD12 LEU A 48 0.428 1.161 -10.501 1.00 1.03 H new ATOM 0 HD13 LEU A 48 0.342 0.424 -8.883 1.00 1.03 H new ATOM 0 HD21 LEU A 48 3.081 1.619 -7.972 1.00 1.14 H new ATOM 0 HD22 LEU A 48 2.603 -0.064 -7.644 1.00 1.14 H new ATOM 0 HD23 LEU A 48 4.119 0.278 -8.511 1.00 1.14 H new ATOM 768 N GLN A 49 3.472 -3.716 -11.128 1.00 0.55 N ATOM 769 CA GLN A 49 3.750 -5.105 -10.796 1.00 0.64 C ATOM 770 C GLN A 49 5.226 -5.440 -11.109 1.00 0.55 C ATOM 771 O GLN A 49 5.898 -6.156 -10.361 1.00 0.63 O ATOM 772 CB GLN A 49 2.681 -5.986 -11.472 1.00 0.94 C ATOM 773 CG GLN A 49 3.290 -7.155 -12.234 1.00 1.29 C ATOM 774 CD GLN A 49 2.281 -8.018 -12.981 1.00 1.73 C ATOM 775 OE1 GLN A 49 2.671 -8.813 -13.832 1.00 2.15 O ATOM 776 NE2 GLN A 49 0.992 -7.926 -12.679 1.00 1.86 N ATOM 0 H GLN A 49 2.826 -3.595 -11.908 1.00 0.55 H new ATOM 0 HA GLN A 49 3.664 -5.309 -9.729 1.00 0.64 H new ATOM 0 HB2 GLN A 49 1.996 -6.367 -10.715 1.00 0.94 H new ATOM 0 HB3 GLN A 49 2.092 -5.376 -12.157 1.00 0.94 H new ATOM 0 HG2 GLN A 49 4.016 -6.767 -12.948 1.00 1.29 H new ATOM 0 HG3 GLN A 49 3.837 -7.784 -11.532 1.00 1.29 H new ATOM 0 HE21 GLN A 49 0.680 -7.262 -11.970 1.00 1.86 H new ATOM 0 HE22 GLN A 49 0.313 -8.519 -13.156 1.00 1.86 H new ATOM 785 N GLN A 50 5.744 -4.906 -12.214 1.00 0.56 N ATOM 786 CA GLN A 50 7.131 -5.034 -12.637 1.00 0.65 C ATOM 787 C GLN A 50 8.035 -4.564 -11.494 1.00 0.72 C ATOM 788 O GLN A 50 8.889 -5.302 -11.011 1.00 0.82 O ATOM 789 CB GLN A 50 7.318 -4.223 -13.934 1.00 0.87 C ATOM 790 CG GLN A 50 8.767 -3.935 -14.338 1.00 1.26 C ATOM 791 CD GLN A 50 9.505 -5.166 -14.822 1.00 1.92 C ATOM 792 OE1 GLN A 50 8.893 -6.180 -15.147 1.00 2.71 O ATOM 793 NE2 GLN A 50 10.823 -5.073 -14.897 1.00 3.23 N ATOM 0 H GLN A 50 5.184 -4.351 -12.862 1.00 0.56 H new ATOM 0 HA GLN A 50 7.401 -6.067 -12.856 1.00 0.65 H new ATOM 0 HB2 GLN A 50 6.834 -4.761 -14.749 1.00 0.87 H new ATOM 0 HB3 GLN A 50 6.796 -3.273 -13.824 1.00 0.87 H new ATOM 0 HG2 GLN A 50 8.775 -3.181 -15.125 1.00 1.26 H new ATOM 0 HG3 GLN A 50 9.298 -3.512 -13.485 1.00 1.26 H new ATOM 0 HE21 GLN A 50 11.290 -4.211 -14.616 1.00 3.23 H new ATOM 0 HE22 GLN A 50 11.372 -5.863 -15.236 1.00 3.23 H new ATOM 802 N LYS A 51 7.810 -3.327 -11.064 1.00 0.79 N ATOM 803 CA LYS A 51 8.565 -2.621 -10.046 1.00 1.03 C ATOM 804 C LYS A 51 8.446 -3.359 -8.722 1.00 1.05 C ATOM 805 O LYS A 51 9.437 -3.671 -8.063 1.00 1.25 O ATOM 806 CB LYS A 51 7.964 -1.213 -9.934 1.00 1.13 C ATOM 807 CG LYS A 51 8.876 -0.208 -9.227 1.00 1.26 C ATOM 808 CD LYS A 51 8.399 0.207 -7.834 1.00 1.47 C ATOM 809 CE LYS A 51 6.981 0.799 -7.866 1.00 1.96 C ATOM 810 NZ LYS A 51 6.813 1.901 -6.899 1.00 2.83 N ATOM 0 H LYS A 51 7.050 -2.761 -11.442 1.00 0.79 H new ATOM 0 HA LYS A 51 9.622 -2.563 -10.304 1.00 1.03 H new ATOM 0 HB2 LYS A 51 7.738 -0.844 -10.934 1.00 1.13 H new ATOM 0 HB3 LYS A 51 7.018 -1.273 -9.395 1.00 1.13 H new ATOM 0 HG2 LYS A 51 9.874 -0.638 -9.143 1.00 1.26 H new ATOM 0 HG3 LYS A 51 8.964 0.683 -9.848 1.00 1.26 H new ATOM 0 HD2 LYS A 51 8.416 -0.659 -7.172 1.00 1.47 H new ATOM 0 HD3 LYS A 51 9.089 0.941 -7.418 1.00 1.47 H new ATOM 0 HE2 LYS A 51 6.764 1.163 -8.870 1.00 1.96 H new ATOM 0 HE3 LYS A 51 6.257 0.014 -7.649 1.00 1.96 H new ATOM 0 HZ1 LYS A 51 6.038 2.521 -7.210 1.00 2.83 H new ATOM 0 HZ2 LYS A 51 6.589 1.509 -5.962 1.00 2.83 H new ATOM 0 HZ3 LYS A 51 7.694 2.451 -6.843 1.00 2.83 H new ATOM 824 N ALA A 52 7.195 -3.592 -8.336 1.00 0.97 N ATOM 825 CA ALA A 52 6.804 -4.307 -7.135 1.00 1.13 C ATOM 826 C ALA A 52 7.621 -5.575 -6.989 1.00 1.20 C ATOM 827 O ALA A 52 8.223 -5.806 -5.941 1.00 1.66 O ATOM 828 CB ALA A 52 5.318 -4.666 -7.183 1.00 1.05 C ATOM 0 H ALA A 52 6.394 -3.271 -8.879 1.00 0.97 H new ATOM 0 HA ALA A 52 6.987 -3.657 -6.279 1.00 1.13 H new ATOM 0 HB1 ALA A 52 5.044 -5.202 -6.274 1.00 1.05 H new ATOM 0 HB2 ALA A 52 4.726 -3.754 -7.260 1.00 1.05 H new ATOM 0 HB3 ALA A 52 5.124 -5.298 -8.049 1.00 1.05 H new ATOM 834 N GLY A 53 7.630 -6.396 -8.032 1.00 0.88 N ATOM 835 CA GLY A 53 8.151 -7.736 -7.911 1.00 1.12 C ATOM 836 C GLY A 53 7.139 -8.610 -7.193 1.00 1.66 C ATOM 837 O GLY A 53 7.489 -9.404 -6.324 1.00 2.21 O ATOM 0 H GLY A 53 7.284 -6.153 -8.960 1.00 0.88 H new ATOM 0 HA2 GLY A 53 8.365 -8.145 -8.899 1.00 1.12 H new ATOM 0 HA3 GLY A 53 9.092 -7.723 -7.361 1.00 1.12 H new ATOM 841 N LYS A 54 5.872 -8.454 -7.571 1.00 1.57 N ATOM 842 CA LYS A 54 4.832 -9.444 -7.361 1.00 1.79 C ATOM 843 C LYS A 54 3.909 -9.285 -8.563 1.00 1.58 C ATOM 844 O LYS A 54 3.759 -8.158 -9.047 1.00 1.26 O ATOM 845 CB LYS A 54 4.025 -9.213 -6.071 1.00 1.88 C ATOM 846 CG LYS A 54 4.786 -9.550 -4.784 1.00 2.72 C ATOM 847 CD LYS A 54 3.810 -9.846 -3.632 1.00 2.52 C ATOM 848 CE LYS A 54 4.393 -9.682 -2.217 1.00 4.13 C ATOM 849 NZ LYS A 54 5.655 -10.417 -1.966 1.00 4.92 N ATOM 0 H LYS A 54 5.538 -7.614 -8.043 1.00 1.57 H new ATOM 0 HA LYS A 54 5.270 -10.437 -7.260 1.00 1.79 H new ATOM 0 HB2 LYS A 54 3.714 -8.169 -6.033 1.00 1.88 H new ATOM 0 HB3 LYS A 54 3.117 -9.815 -6.111 1.00 1.88 H new ATOM 0 HG2 LYS A 54 5.429 -10.414 -4.952 1.00 2.72 H new ATOM 0 HG3 LYS A 54 5.435 -8.718 -4.512 1.00 2.72 H new ATOM 0 HD2 LYS A 54 2.947 -9.187 -3.730 1.00 2.52 H new ATOM 0 HD3 LYS A 54 3.445 -10.867 -3.740 1.00 2.52 H new ATOM 0 HE2 LYS A 54 4.566 -8.622 -2.033 1.00 4.13 H new ATOM 0 HE3 LYS A 54 3.648 -10.013 -1.494 1.00 4.13 H new ATOM 0 HZ1 LYS A 54 5.968 -10.245 -0.989 1.00 4.92 H new ATOM 0 HZ2 LYS A 54 5.497 -11.436 -2.105 1.00 4.92 H new ATOM 0 HZ3 LYS A 54 6.386 -10.087 -2.627 1.00 4.92 H new ATOM 863 N PRO A 55 3.262 -10.359 -9.025 1.00 1.82 N ATOM 864 CA PRO A 55 2.243 -10.271 -10.049 1.00 1.78 C ATOM 865 C PRO A 55 0.979 -9.661 -9.432 1.00 1.65 C ATOM 866 O PRO A 55 -0.041 -10.337 -9.308 1.00 1.82 O ATOM 867 CB PRO A 55 2.054 -11.717 -10.527 1.00 2.21 C ATOM 868 CG PRO A 55 2.379 -12.547 -9.283 1.00 2.48 C ATOM 869 CD PRO A 55 3.472 -11.733 -8.597 1.00 2.26 C ATOM 0 HA PRO A 55 2.500 -9.631 -10.893 1.00 1.78 H new ATOM 0 HB2 PRO A 55 1.036 -11.896 -10.875 1.00 2.21 H new ATOM 0 HB3 PRO A 55 2.721 -11.957 -11.355 1.00 2.21 H new ATOM 0 HG2 PRO A 55 1.506 -12.670 -8.642 1.00 2.48 H new ATOM 0 HG3 PRO A 55 2.726 -13.547 -9.545 1.00 2.48 H new ATOM 0 HD2 PRO A 55 3.404 -11.821 -7.513 1.00 2.26 H new ATOM 0 HD3 PRO A 55 4.462 -12.086 -8.884 1.00 2.26 H new ATOM 877 N VAL A 56 1.027 -8.397 -8.996 1.00 1.45 N ATOM 878 CA VAL A 56 -0.139 -7.778 -8.379 1.00 1.42 C ATOM 879 C VAL A 56 -1.160 -7.463 -9.462 1.00 1.39 C ATOM 880 O VAL A 56 -0.778 -7.004 -10.540 1.00 1.42 O ATOM 881 CB VAL A 56 0.187 -6.581 -7.460 1.00 1.27 C ATOM 882 CG1 VAL A 56 1.618 -6.050 -7.593 1.00 1.23 C ATOM 883 CG2 VAL A 56 -0.750 -5.387 -7.622 1.00 1.52 C ATOM 0 H VAL A 56 1.848 -7.796 -9.060 1.00 1.45 H new ATOM 0 HA VAL A 56 -0.577 -8.495 -7.684 1.00 1.42 H new ATOM 0 HB VAL A 56 0.051 -7.024 -6.473 1.00 1.27 H new ATOM 0 HG11 VAL A 56 1.759 -5.211 -6.912 1.00 1.23 H new ATOM 0 HG12 VAL A 56 2.325 -6.842 -7.345 1.00 1.23 H new ATOM 0 HG13 VAL A 56 1.790 -5.719 -8.617 1.00 1.23 H new ATOM 0 HG21 VAL A 56 -0.448 -4.593 -6.939 1.00 1.52 H new ATOM 0 HG22 VAL A 56 -0.700 -5.022 -8.648 1.00 1.52 H new ATOM 0 HG23 VAL A 56 -1.771 -5.693 -7.395 1.00 1.52 H new ATOM 893 N GLU A 57 -2.434 -7.707 -9.156 1.00 1.62 N ATOM 894 CA GLU A 57 -3.564 -7.412 -10.017 1.00 1.80 C ATOM 895 C GLU A 57 -4.333 -6.220 -9.454 1.00 1.33 C ATOM 896 O GLU A 57 -4.619 -5.274 -10.185 1.00 1.38 O ATOM 897 CB GLU A 57 -4.460 -8.652 -10.148 1.00 2.57 C ATOM 898 CG GLU A 57 -5.649 -8.510 -11.117 1.00 3.32 C ATOM 899 CD GLU A 57 -5.298 -8.055 -12.518 1.00 2.76 C ATOM 900 OE1 GLU A 57 -4.144 -8.259 -12.946 1.00 2.93 O ATOM 901 OE2 GLU A 57 -6.141 -7.415 -13.181 1.00 3.27 O ATOM 0 H GLU A 57 -2.710 -8.130 -8.270 1.00 1.62 H new ATOM 0 HA GLU A 57 -3.213 -7.150 -11.015 1.00 1.80 H new ATOM 0 HB2 GLU A 57 -3.845 -9.490 -10.475 1.00 2.57 H new ATOM 0 HB3 GLU A 57 -4.846 -8.906 -9.161 1.00 2.57 H new ATOM 0 HG2 GLU A 57 -6.158 -9.472 -11.183 1.00 3.32 H new ATOM 0 HG3 GLU A 57 -6.360 -7.802 -10.691 1.00 3.32 H new ATOM 908 N THR A 58 -4.703 -6.276 -8.173 1.00 1.39 N ATOM 909 CA THR A 58 -5.685 -5.332 -7.657 1.00 1.09 C ATOM 910 C THR A 58 -4.988 -4.038 -7.259 1.00 1.00 C ATOM 911 O THR A 58 -3.762 -4.003 -7.137 1.00 1.21 O ATOM 912 CB THR A 58 -6.503 -5.955 -6.513 1.00 1.26 C ATOM 913 OG1 THR A 58 -5.659 -6.504 -5.519 1.00 1.76 O ATOM 914 CG2 THR A 58 -7.411 -7.066 -7.052 1.00 1.25 C ATOM 0 H THR A 58 -4.347 -6.947 -7.493 1.00 1.39 H new ATOM 0 HA THR A 58 -6.405 -5.088 -8.438 1.00 1.09 H new ATOM 0 HB THR A 58 -7.105 -5.160 -6.072 1.00 1.26 H new ATOM 0 HG1 THR A 58 -5.883 -7.449 -5.385 1.00 1.76 H new ATOM 0 HG21 THR A 58 -7.984 -7.498 -6.231 1.00 1.25 H new ATOM 0 HG22 THR A 58 -8.094 -6.650 -7.792 1.00 1.25 H new ATOM 0 HG23 THR A 58 -6.801 -7.841 -7.516 1.00 1.25 H new ATOM 922 N VAL A 59 -5.751 -2.970 -7.045 1.00 0.90 N ATOM 923 CA VAL A 59 -5.234 -1.719 -6.509 1.00 0.80 C ATOM 924 C VAL A 59 -5.743 -1.583 -5.069 1.00 0.71 C ATOM 925 O VAL A 59 -6.821 -2.097 -4.766 1.00 0.86 O ATOM 926 CB VAL A 59 -5.623 -0.554 -7.439 1.00 0.95 C ATOM 927 CG1 VAL A 59 -5.352 -0.957 -8.897 1.00 1.37 C ATOM 928 CG2 VAL A 59 -7.075 -0.090 -7.269 1.00 1.11 C ATOM 0 H VAL A 59 -6.752 -2.950 -7.241 1.00 0.90 H new ATOM 0 HA VAL A 59 -4.145 -1.702 -6.471 1.00 0.80 H new ATOM 0 HB VAL A 59 -5.006 0.300 -7.160 1.00 0.95 H new ATOM 0 HG11 VAL A 59 -5.626 -0.135 -9.559 1.00 1.37 H new ATOM 0 HG12 VAL A 59 -4.293 -1.185 -9.021 1.00 1.37 H new ATOM 0 HG13 VAL A 59 -5.944 -1.837 -9.147 1.00 1.37 H new ATOM 0 HG21 VAL A 59 -7.277 0.732 -7.956 1.00 1.11 H new ATOM 0 HG22 VAL A 59 -7.749 -0.918 -7.486 1.00 1.11 H new ATOM 0 HG23 VAL A 59 -7.232 0.246 -6.244 1.00 1.11 H new ATOM 938 N PRO A 60 -5.033 -0.898 -4.164 1.00 0.60 N ATOM 939 CA PRO A 60 -3.768 -0.241 -4.395 1.00 0.55 C ATOM 940 C PRO A 60 -2.649 -1.270 -4.268 1.00 0.51 C ATOM 941 O PRO A 60 -2.891 -2.475 -4.167 1.00 0.62 O ATOM 942 CB PRO A 60 -3.694 0.824 -3.301 1.00 0.56 C ATOM 943 CG PRO A 60 -4.393 0.163 -2.120 1.00 0.54 C ATOM 944 CD PRO A 60 -5.367 -0.832 -2.752 1.00 0.71 C ATOM 0 HA PRO A 60 -3.671 0.206 -5.385 1.00 0.55 H new ATOM 0 HB2 PRO A 60 -2.663 1.085 -3.063 1.00 0.56 H new ATOM 0 HB3 PRO A 60 -4.195 1.744 -3.601 1.00 0.56 H new ATOM 0 HG2 PRO A 60 -3.679 -0.341 -1.469 1.00 0.54 H new ATOM 0 HG3 PRO A 60 -4.918 0.897 -1.509 1.00 0.54 H new ATOM 0 HD2 PRO A 60 -5.276 -1.813 -2.286 1.00 0.71 H new ATOM 0 HD3 PRO A 60 -6.398 -0.507 -2.612 1.00 0.71 H new ATOM 952 N GLN A 61 -1.421 -0.774 -4.273 1.00 0.50 N ATOM 953 CA GLN A 61 -0.225 -1.548 -4.049 1.00 0.57 C ATOM 954 C GLN A 61 0.579 -0.747 -3.028 1.00 0.60 C ATOM 955 O GLN A 61 1.260 0.214 -3.373 1.00 0.80 O ATOM 956 CB GLN A 61 0.499 -1.830 -5.379 1.00 0.81 C ATOM 957 CG GLN A 61 0.128 -0.928 -6.573 1.00 1.69 C ATOM 958 CD GLN A 61 -1.274 -1.152 -7.134 1.00 2.53 C ATOM 959 OE1 GLN A 61 -2.100 -0.244 -7.181 1.00 4.02 O ATOM 960 NE2 GLN A 61 -1.555 -2.368 -7.570 1.00 2.46 N ATOM 0 H GLN A 61 -1.231 0.214 -4.440 1.00 0.50 H new ATOM 0 HA GLN A 61 -0.415 -2.545 -3.652 1.00 0.57 H new ATOM 0 HB2 GLN A 61 1.572 -1.744 -5.208 1.00 0.81 H new ATOM 0 HB3 GLN A 61 0.303 -2.865 -5.660 1.00 0.81 H new ATOM 0 HG2 GLN A 61 0.219 0.114 -6.265 1.00 1.69 H new ATOM 0 HG3 GLN A 61 0.853 -1.089 -7.371 1.00 1.69 H new ATOM 0 HE21 GLN A 61 -0.850 -3.104 -7.519 1.00 2.46 H new ATOM 0 HE22 GLN A 61 -2.477 -2.571 -7.957 1.00 2.46 H new ATOM 969 N ILE A 62 0.426 -1.078 -1.753 1.00 0.46 N ATOM 970 CA ILE A 62 1.208 -0.513 -0.674 1.00 0.45 C ATOM 971 C ILE A 62 2.514 -1.308 -0.591 1.00 0.39 C ATOM 972 O ILE A 62 2.543 -2.518 -0.836 1.00 0.47 O ATOM 973 CB ILE A 62 0.378 -0.529 0.626 1.00 0.49 C ATOM 974 CG1 ILE A 62 -0.561 0.694 0.674 1.00 0.60 C ATOM 975 CG2 ILE A 62 1.261 -0.498 1.875 1.00 0.52 C ATOM 976 CD1 ILE A 62 -1.670 0.509 1.695 1.00 0.79 C ATOM 0 H ILE A 62 -0.262 -1.762 -1.438 1.00 0.46 H new ATOM 0 HA ILE A 62 1.464 0.532 -0.846 1.00 0.45 H new ATOM 0 HB ILE A 62 -0.193 -1.457 0.621 1.00 0.49 H new ATOM 0 HG12 ILE A 62 0.015 1.586 0.920 1.00 0.60 H new ATOM 0 HG13 ILE A 62 -0.997 0.857 -0.312 1.00 0.60 H new ATOM 0 HG21 ILE A 62 0.632 -0.511 2.765 1.00 0.52 H new ATOM 0 HG22 ILE A 62 1.915 -1.370 1.880 1.00 0.52 H new ATOM 0 HG23 ILE A 62 1.866 0.409 1.871 1.00 0.52 H new ATOM 0 HD11 ILE A 62 -2.311 1.391 1.700 1.00 0.79 H new ATOM 0 HD12 ILE A 62 -2.262 -0.368 1.434 1.00 0.79 H new ATOM 0 HD13 ILE A 62 -1.234 0.372 2.685 1.00 0.79 H new ATOM 988 N PHE A 63 3.594 -0.594 -0.282 1.00 0.34 N ATOM 989 CA PHE A 63 4.941 -1.103 -0.128 1.00 0.34 C ATOM 990 C PHE A 63 5.349 -0.806 1.304 1.00 0.41 C ATOM 991 O PHE A 63 5.566 0.358 1.630 1.00 0.67 O ATOM 992 CB PHE A 63 5.903 -0.393 -1.093 1.00 0.35 C ATOM 993 CG PHE A 63 5.717 -0.657 -2.578 1.00 0.44 C ATOM 994 CD1 PHE A 63 4.528 -0.288 -3.235 1.00 1.95 C ATOM 995 CD2 PHE A 63 6.784 -1.177 -3.333 1.00 1.54 C ATOM 996 CE1 PHE A 63 4.361 -0.557 -4.604 1.00 2.13 C ATOM 997 CE2 PHE A 63 6.642 -1.371 -4.715 1.00 1.49 C ATOM 998 CZ PHE A 63 5.402 -1.151 -5.334 1.00 0.85 C ATOM 0 H PHE A 63 3.542 0.412 -0.125 1.00 0.34 H new ATOM 0 HA PHE A 63 4.978 -2.170 -0.349 1.00 0.34 H new ATOM 0 HB2 PHE A 63 5.816 0.681 -0.927 1.00 0.35 H new ATOM 0 HB3 PHE A 63 6.921 -0.676 -0.824 1.00 0.35 H new ATOM 0 HD1 PHE A 63 3.740 0.204 -2.684 1.00 1.95 H new ATOM 0 HD2 PHE A 63 7.715 -1.428 -2.847 1.00 1.54 H new ATOM 0 HE1 PHE A 63 3.432 -0.307 -5.094 1.00 2.13 H new ATOM 0 HE2 PHE A 63 7.489 -1.690 -5.304 1.00 1.49 H new ATOM 0 HZ PHE A 63 5.250 -1.437 -6.364 1.00 0.85 H new ATOM 1008 N VAL A 64 5.427 -1.820 2.155 1.00 0.52 N ATOM 1009 CA VAL A 64 5.773 -1.662 3.558 1.00 0.73 C ATOM 1010 C VAL A 64 7.264 -1.908 3.659 1.00 0.90 C ATOM 1011 O VAL A 64 7.745 -2.843 3.024 1.00 0.86 O ATOM 1012 CB VAL A 64 4.993 -2.666 4.416 1.00 0.96 C ATOM 1013 CG1 VAL A 64 5.368 -2.497 5.889 1.00 1.31 C ATOM 1014 CG2 VAL A 64 3.484 -2.467 4.263 1.00 1.07 C ATOM 0 H VAL A 64 5.249 -2.787 1.885 1.00 0.52 H new ATOM 0 HA VAL A 64 5.517 -0.667 3.922 1.00 0.73 H new ATOM 0 HB VAL A 64 5.254 -3.668 4.076 1.00 0.96 H new ATOM 0 HG11 VAL A 64 4.810 -3.214 6.491 1.00 1.31 H new ATOM 0 HG12 VAL A 64 6.436 -2.672 6.015 1.00 1.31 H new ATOM 0 HG13 VAL A 64 5.126 -1.485 6.212 1.00 1.31 H new ATOM 0 HG21 VAL A 64 2.957 -3.192 4.883 1.00 1.07 H new ATOM 0 HG22 VAL A 64 3.216 -1.458 4.578 1.00 1.07 H new ATOM 0 HG23 VAL A 64 3.202 -2.608 3.220 1.00 1.07 H new ATOM 1024 N ASP A 65 8.010 -1.071 4.387 1.00 1.18 N ATOM 1025 CA ASP A 65 9.465 -1.189 4.435 1.00 1.44 C ATOM 1026 C ASP A 65 10.028 -1.237 3.008 1.00 1.25 C ATOM 1027 O ASP A 65 10.923 -2.014 2.683 1.00 2.08 O ATOM 1028 CB ASP A 65 9.835 -2.428 5.257 1.00 1.85 C ATOM 1029 CG ASP A 65 11.287 -2.447 5.662 1.00 2.37 C ATOM 1030 OD1 ASP A 65 11.624 -1.723 6.621 1.00 2.51 O ATOM 1031 OD2 ASP A 65 12.036 -3.271 5.095 1.00 3.79 O ATOM 0 H ASP A 65 7.629 -0.309 4.948 1.00 1.18 H new ATOM 0 HA ASP A 65 9.909 -0.321 4.922 1.00 1.44 H new ATOM 0 HB2 ASP A 65 9.212 -2.465 6.151 1.00 1.85 H new ATOM 0 HB3 ASP A 65 9.612 -3.323 4.677 1.00 1.85 H new ATOM 1036 N GLN A 66 9.414 -0.458 2.112 1.00 1.16 N ATOM 1037 CA GLN A 66 9.721 -0.400 0.689 1.00 1.23 C ATOM 1038 C GLN A 66 9.461 -1.715 -0.068 1.00 1.05 C ATOM 1039 O GLN A 66 9.550 -1.723 -1.291 1.00 1.44 O ATOM 1040 CB GLN A 66 11.156 0.114 0.506 1.00 1.48 C ATOM 1041 CG GLN A 66 11.495 0.515 -0.933 1.00 2.12 C ATOM 1042 CD GLN A 66 12.873 1.144 -0.941 1.00 2.53 C ATOM 1043 OE1 GLN A 66 13.871 0.440 -1.066 1.00 2.83 O ATOM 1044 NE2 GLN A 66 12.937 2.445 -0.715 1.00 3.75 N ATOM 0 H GLN A 66 8.658 0.174 2.375 1.00 1.16 H new ATOM 0 HA GLN A 66 9.024 0.302 0.230 1.00 1.23 H new ATOM 0 HB2 GLN A 66 11.309 0.974 1.158 1.00 1.48 H new ATOM 0 HB3 GLN A 66 11.852 -0.659 0.830 1.00 1.48 H new ATOM 0 HG2 GLN A 66 11.473 -0.358 -1.585 1.00 2.12 H new ATOM 0 HG3 GLN A 66 10.755 1.218 -1.315 1.00 2.12 H new ATOM 0 HE21 GLN A 66 12.079 2.989 -0.618 1.00 3.75 H new ATOM 0 HE22 GLN A 66 13.844 2.905 -0.637 1.00 3.75 H new ATOM 1053 N GLN A 67 9.125 -2.820 0.596 1.00 0.66 N ATOM 1054 CA GLN A 67 8.814 -4.075 -0.055 1.00 0.64 C ATOM 1055 C GLN A 67 7.333 -3.985 -0.413 1.00 0.47 C ATOM 1056 O GLN A 67 6.500 -3.802 0.473 1.00 0.46 O ATOM 1057 CB GLN A 67 9.119 -5.234 0.914 1.00 0.72 C ATOM 1058 CG GLN A 67 8.328 -6.505 0.591 1.00 1.03 C ATOM 1059 CD GLN A 67 8.636 -7.650 1.546 1.00 1.11 C ATOM 1060 OE1 GLN A 67 8.928 -7.434 2.718 1.00 1.96 O ATOM 1061 NE2 GLN A 67 8.540 -8.887 1.082 1.00 1.97 N ATOM 0 H GLN A 67 9.063 -2.861 1.613 1.00 0.66 H new ATOM 0 HA GLN A 67 9.406 -4.260 -0.951 1.00 0.64 H new ATOM 0 HB2 GLN A 67 10.185 -5.458 0.881 1.00 0.72 H new ATOM 0 HB3 GLN A 67 8.891 -4.919 1.932 1.00 0.72 H new ATOM 0 HG2 GLN A 67 7.261 -6.283 0.629 1.00 1.03 H new ATOM 0 HG3 GLN A 67 8.553 -6.818 -0.429 1.00 1.03 H new ATOM 0 HE21 GLN A 67 8.296 -9.048 0.105 1.00 1.97 H new ATOM 0 HE22 GLN A 67 8.710 -9.679 1.702 1.00 1.97 H new ATOM 1070 N HIS A 68 6.992 -4.103 -1.693 1.00 0.65 N ATOM 1071 CA HIS A 68 5.616 -4.285 -2.127 1.00 0.53 C ATOM 1072 C HIS A 68 4.968 -5.393 -1.311 1.00 0.47 C ATOM 1073 O HIS A 68 5.532 -6.482 -1.222 1.00 0.68 O ATOM 1074 CB HIS A 68 5.570 -4.665 -3.604 1.00 0.73 C ATOM 1075 CG HIS A 68 4.167 -4.998 -4.024 1.00 0.80 C ATOM 1076 ND1 HIS A 68 3.658 -6.267 -4.158 1.00 0.89 N ATOM 1077 CD2 HIS A 68 3.132 -4.113 -4.149 1.00 0.90 C ATOM 1078 CE1 HIS A 68 2.345 -6.149 -4.397 1.00 0.91 C ATOM 1079 NE2 HIS A 68 1.977 -4.854 -4.405 1.00 0.98 N ATOM 0 H HIS A 68 7.666 -4.075 -2.458 1.00 0.65 H new ATOM 0 HA HIS A 68 5.078 -3.349 -1.981 1.00 0.53 H new ATOM 0 HB2 HIS A 68 5.950 -3.841 -4.208 1.00 0.73 H new ATOM 0 HB3 HIS A 68 6.222 -5.520 -3.785 1.00 0.73 H new ATOM 0 HD2 HIS A 68 3.196 -3.038 -4.065 1.00 0.90 H new ATOM 0 HE1 HIS A 68 1.674 -6.979 -4.561 1.00 0.91 H new ATOM 0 HE2 HIS A 68 1.039 -4.487 -4.566 1.00 0.98 H new ATOM 1087 N ILE A 69 3.776 -5.131 -0.785 1.00 0.46 N ATOM 1088 CA ILE A 69 2.935 -6.139 -0.175 1.00 0.66 C ATOM 1089 C ILE A 69 1.788 -6.449 -1.127 1.00 0.68 C ATOM 1090 O ILE A 69 1.634 -7.591 -1.559 1.00 0.87 O ATOM 1091 CB ILE A 69 2.434 -5.646 1.189 1.00 0.80 C ATOM 1092 CG1 ILE A 69 3.593 -5.331 2.148 1.00 0.85 C ATOM 1093 CG2 ILE A 69 1.487 -6.680 1.805 1.00 1.09 C ATOM 1094 CD1 ILE A 69 4.506 -6.526 2.421 1.00 0.99 C ATOM 0 H ILE A 69 3.367 -4.197 -0.773 1.00 0.46 H new ATOM 0 HA ILE A 69 3.497 -7.056 0.003 1.00 0.66 H new ATOM 0 HB ILE A 69 1.890 -4.715 1.028 1.00 0.80 H new ATOM 0 HG12 ILE A 69 4.188 -4.518 1.731 1.00 0.85 H new ATOM 0 HG13 ILE A 69 3.184 -4.974 3.093 1.00 0.85 H new ATOM 0 HG21 ILE A 69 1.137 -6.321 2.773 1.00 1.09 H new ATOM 0 HG22 ILE A 69 0.634 -6.832 1.144 1.00 1.09 H new ATOM 0 HG23 ILE A 69 2.016 -7.624 1.938 1.00 1.09 H new ATOM 0 HD11 ILE A 69 5.300 -6.228 3.106 1.00 0.99 H new ATOM 0 HD12 ILE A 69 3.925 -7.333 2.868 1.00 0.99 H new ATOM 0 HD13 ILE A 69 4.944 -6.870 1.484 1.00 0.99 H new ATOM 1106 N GLY A 70 0.980 -5.442 -1.447 1.00 0.58 N ATOM 1107 CA GLY A 70 -0.310 -5.644 -2.092 1.00 0.67 C ATOM 1108 C GLY A 70 -1.275 -4.565 -1.622 1.00 0.52 C ATOM 1109 O GLY A 70 -0.835 -3.502 -1.187 1.00 0.95 O ATOM 0 H GLY A 70 1.203 -4.463 -1.266 1.00 0.58 H new ATOM 0 HA2 GLY A 70 -0.199 -5.604 -3.176 1.00 0.67 H new ATOM 0 HA3 GLY A 70 -0.702 -6.631 -1.848 1.00 0.67 H new ATOM 1113 N GLY A 71 -2.578 -4.807 -1.725 1.00 0.56 N ATOM 1114 CA GLY A 71 -3.603 -3.863 -1.339 1.00 0.74 C ATOM 1115 C GLY A 71 -3.900 -3.907 0.159 1.00 0.68 C ATOM 1116 O GLY A 71 -3.035 -4.181 0.981 1.00 0.79 O ATOM 0 H GLY A 71 -2.951 -5.685 -2.087 1.00 0.56 H new ATOM 0 HA2 GLY A 71 -3.289 -2.856 -1.615 1.00 0.74 H new ATOM 0 HA3 GLY A 71 -4.517 -4.075 -1.894 1.00 0.74 H new ATOM 1120 N TYR A 72 -5.135 -3.569 0.510 1.00 0.64 N ATOM 1121 CA TYR A 72 -5.660 -3.498 1.858 1.00 0.67 C ATOM 1122 C TYR A 72 -5.577 -4.834 2.587 1.00 0.74 C ATOM 1123 O TYR A 72 -4.884 -4.916 3.591 1.00 0.82 O ATOM 1124 CB TYR A 72 -7.131 -3.043 1.770 1.00 0.69 C ATOM 1125 CG TYR A 72 -7.997 -3.340 2.980 1.00 0.72 C ATOM 1126 CD1 TYR A 72 -7.555 -3.016 4.275 1.00 2.39 C ATOM 1127 CD2 TYR A 72 -9.148 -4.133 2.815 1.00 2.25 C ATOM 1128 CE1 TYR A 72 -8.191 -3.586 5.391 1.00 2.25 C ATOM 1129 CE2 TYR A 72 -9.760 -4.723 3.932 1.00 2.37 C ATOM 1130 CZ TYR A 72 -9.253 -4.482 5.216 1.00 0.74 C ATOM 1131 OH TYR A 72 -9.825 -5.097 6.289 1.00 0.95 O ATOM 0 H TYR A 72 -5.837 -3.322 -0.188 1.00 0.64 H new ATOM 0 HA TYR A 72 -5.058 -2.791 2.429 1.00 0.67 H new ATOM 0 HB2 TYR A 72 -7.147 -1.968 1.593 1.00 0.69 H new ATOM 0 HB3 TYR A 72 -7.585 -3.516 0.899 1.00 0.69 H new ATOM 0 HD1 TYR A 72 -6.730 -2.332 4.411 1.00 2.39 H new ATOM 0 HD2 TYR A 72 -9.560 -4.288 1.829 1.00 2.25 H new ATOM 0 HE1 TYR A 72 -7.860 -3.332 6.387 1.00 2.25 H new ATOM 0 HE2 TYR A 72 -10.621 -5.362 3.802 1.00 2.37 H new ATOM 0 HH TYR A 72 -10.548 -5.684 5.983 1.00 0.95 H new ATOM 1141 N THR A 73 -6.327 -5.849 2.172 1.00 0.91 N ATOM 1142 CA THR A 73 -6.310 -7.144 2.821 1.00 1.04 C ATOM 1143 C THR A 73 -4.878 -7.667 2.843 1.00 0.84 C ATOM 1144 O THR A 73 -4.414 -8.131 3.879 1.00 0.84 O ATOM 1145 CB THR A 73 -7.276 -8.104 2.121 1.00 1.36 C ATOM 1146 OG1 THR A 73 -7.087 -8.116 0.719 1.00 1.73 O ATOM 1147 CG2 THR A 73 -8.723 -7.713 2.413 1.00 2.28 C ATOM 0 H THR A 73 -6.962 -5.792 1.376 1.00 0.91 H new ATOM 0 HA THR A 73 -6.653 -7.056 3.852 1.00 1.04 H new ATOM 0 HB THR A 73 -7.067 -9.100 2.511 1.00 1.36 H new ATOM 0 HG1 THR A 73 -7.708 -7.485 0.300 1.00 1.73 H new ATOM 0 HG21 THR A 73 -9.396 -8.406 1.908 1.00 2.28 H new ATOM 0 HG22 THR A 73 -8.901 -7.753 3.488 1.00 2.28 H new ATOM 0 HG23 THR A 73 -8.906 -6.701 2.052 1.00 2.28 H new ATOM 1155 N ASP A 74 -4.167 -7.532 1.724 1.00 0.80 N ATOM 1156 CA ASP A 74 -2.775 -7.940 1.599 1.00 0.75 C ATOM 1157 C ASP A 74 -1.933 -7.283 2.707 1.00 0.61 C ATOM 1158 O ASP A 74 -1.085 -7.920 3.337 1.00 0.63 O ATOM 1159 CB ASP A 74 -2.234 -7.537 0.217 1.00 0.87 C ATOM 1160 CG ASP A 74 -3.109 -7.946 -0.956 1.00 1.21 C ATOM 1161 OD1 ASP A 74 -2.898 -9.061 -1.472 1.00 1.56 O ATOM 1162 OD2 ASP A 74 -3.949 -7.126 -1.390 1.00 2.34 O ATOM 0 H ASP A 74 -4.551 -7.130 0.869 1.00 0.80 H new ATOM 0 HA ASP A 74 -2.711 -9.023 1.703 1.00 0.75 H new ATOM 0 HB2 ASP A 74 -2.104 -6.455 0.195 1.00 0.87 H new ATOM 0 HB3 ASP A 74 -1.246 -7.979 0.086 1.00 0.87 H new ATOM 1167 N PHE A 75 -2.141 -5.984 2.922 1.00 0.56 N ATOM 1168 CA PHE A 75 -1.385 -5.183 3.876 1.00 0.54 C ATOM 1169 C PHE A 75 -1.777 -5.610 5.290 1.00 0.59 C ATOM 1170 O PHE A 75 -0.930 -5.893 6.130 1.00 0.61 O ATOM 1171 CB PHE A 75 -1.730 -3.697 3.667 1.00 0.59 C ATOM 1172 CG PHE A 75 -1.103 -2.692 4.613 1.00 0.69 C ATOM 1173 CD1 PHE A 75 0.078 -2.977 5.329 1.00 1.98 C ATOM 1174 CD2 PHE A 75 -1.609 -1.381 4.612 1.00 1.68 C ATOM 1175 CE1 PHE A 75 0.714 -1.970 6.073 1.00 2.17 C ATOM 1176 CE2 PHE A 75 -0.930 -0.363 5.296 1.00 1.64 C ATOM 1177 CZ PHE A 75 0.234 -0.653 6.021 1.00 1.10 C ATOM 0 H PHE A 75 -2.855 -5.451 2.426 1.00 0.56 H new ATOM 0 HA PHE A 75 -0.314 -5.329 3.732 1.00 0.54 H new ATOM 0 HB2 PHE A 75 -1.445 -3.425 2.651 1.00 0.59 H new ATOM 0 HB3 PHE A 75 -2.813 -3.591 3.733 1.00 0.59 H new ATOM 0 HD1 PHE A 75 0.495 -3.973 5.305 1.00 1.98 H new ATOM 0 HD2 PHE A 75 -2.523 -1.157 4.083 1.00 1.68 H new ATOM 0 HE1 PHE A 75 1.572 -2.209 6.684 1.00 2.17 H new ATOM 0 HE2 PHE A 75 -1.305 0.649 5.264 1.00 1.64 H new ATOM 0 HZ PHE A 75 0.760 0.136 6.538 1.00 1.10 H new ATOM 1187 N ALA A 76 -3.074 -5.651 5.568 1.00 0.75 N ATOM 1188 CA ALA A 76 -3.616 -6.032 6.856 1.00 0.90 C ATOM 1189 C ALA A 76 -3.094 -7.421 7.236 1.00 0.79 C ATOM 1190 O ALA A 76 -2.763 -7.681 8.392 1.00 0.83 O ATOM 1191 CB ALA A 76 -5.146 -5.969 6.779 1.00 1.15 C ATOM 0 H ALA A 76 -3.792 -5.413 4.883 1.00 0.75 H new ATOM 0 HA ALA A 76 -3.295 -5.348 7.641 1.00 0.90 H new ATOM 0 HB1 ALA A 76 -5.571 -6.253 7.742 1.00 1.15 H new ATOM 0 HB2 ALA A 76 -5.456 -4.954 6.531 1.00 1.15 H new ATOM 0 HB3 ALA A 76 -5.500 -6.655 6.009 1.00 1.15 H new ATOM 1197 N ALA A 77 -2.990 -8.308 6.251 1.00 0.76 N ATOM 1198 CA ALA A 77 -2.374 -9.608 6.409 1.00 0.71 C ATOM 1199 C ALA A 77 -0.920 -9.443 6.863 1.00 0.58 C ATOM 1200 O ALA A 77 -0.545 -10.021 7.880 1.00 0.64 O ATOM 1201 CB ALA A 77 -2.506 -10.400 5.108 1.00 0.85 C ATOM 0 H ALA A 77 -3.339 -8.135 5.308 1.00 0.76 H new ATOM 0 HA ALA A 77 -2.885 -10.178 7.185 1.00 0.71 H new ATOM 0 HB1 ALA A 77 -2.041 -11.379 5.229 1.00 0.85 H new ATOM 0 HB2 ALA A 77 -3.561 -10.527 4.865 1.00 0.85 H new ATOM 0 HB3 ALA A 77 -2.010 -9.860 4.301 1.00 0.85 H new ATOM 1207 N TRP A 78 -0.114 -8.635 6.159 1.00 0.51 N ATOM 1208 CA TRP A 78 1.275 -8.378 6.534 1.00 0.51 C ATOM 1209 C TRP A 78 1.353 -7.877 7.986 1.00 0.51 C ATOM 1210 O TRP A 78 2.219 -8.289 8.761 1.00 0.58 O ATOM 1211 CB TRP A 78 1.906 -7.355 5.575 1.00 0.52 C ATOM 1212 CG TRP A 78 3.310 -6.948 5.910 1.00 0.65 C ATOM 1213 CD1 TRP A 78 4.443 -7.521 5.441 1.00 0.79 C ATOM 1214 CD2 TRP A 78 3.748 -5.959 6.888 1.00 0.75 C ATOM 1215 NE1 TRP A 78 5.543 -6.922 6.023 1.00 0.92 N ATOM 1216 CE2 TRP A 78 5.167 -6.009 6.982 1.00 0.93 C ATOM 1217 CE3 TRP A 78 3.083 -5.043 7.729 1.00 0.81 C ATOM 1218 CZ2 TRP A 78 5.886 -5.230 7.897 1.00 1.15 C ATOM 1219 CZ3 TRP A 78 3.788 -4.282 8.678 1.00 1.08 C ATOM 1220 CH2 TRP A 78 5.187 -4.391 8.781 1.00 1.23 C ATOM 0 H TRP A 78 -0.411 -8.144 5.316 1.00 0.51 H new ATOM 0 HA TRP A 78 1.835 -9.310 6.461 1.00 0.51 H new ATOM 0 HB2 TRP A 78 1.896 -7.771 4.568 1.00 0.52 H new ATOM 0 HB3 TRP A 78 1.280 -6.463 5.558 1.00 0.52 H new ATOM 0 HD1 TRP A 78 4.481 -8.325 4.721 1.00 0.79 H new ATOM 0 HE1 TRP A 78 6.510 -7.130 5.774 1.00 0.92 H new ATOM 0 HE3 TRP A 78 2.013 -4.924 7.643 1.00 0.81 H new ATOM 0 HZ2 TRP A 78 6.965 -5.274 7.923 1.00 1.15 H new ATOM 0 HZ3 TRP A 78 3.252 -3.610 9.332 1.00 1.08 H new ATOM 0 HH2 TRP A 78 5.721 -3.833 9.536 1.00 1.23 H new ATOM 1231 N VAL A 79 0.463 -6.958 8.361 1.00 0.51 N ATOM 1232 CA VAL A 79 0.379 -6.477 9.733 1.00 0.59 C ATOM 1233 C VAL A 79 0.185 -7.686 10.642 1.00 0.59 C ATOM 1234 O VAL A 79 1.014 -7.949 11.511 1.00 0.78 O ATOM 1235 CB VAL A 79 -0.754 -5.448 9.887 1.00 0.67 C ATOM 1236 CG1 VAL A 79 -1.024 -5.075 11.352 1.00 0.82 C ATOM 1237 CG2 VAL A 79 -0.453 -4.173 9.099 1.00 0.72 C ATOM 0 H VAL A 79 -0.212 -6.532 7.726 1.00 0.51 H new ATOM 0 HA VAL A 79 1.297 -5.960 10.013 1.00 0.59 H new ATOM 0 HB VAL A 79 -1.647 -5.929 9.488 1.00 0.67 H new ATOM 0 HG11 VAL A 79 -1.833 -4.346 11.399 1.00 0.82 H new ATOM 0 HG12 VAL A 79 -1.308 -5.968 11.908 1.00 0.82 H new ATOM 0 HG13 VAL A 79 -0.123 -4.646 11.790 1.00 0.82 H new ATOM 0 HG21 VAL A 79 -1.271 -3.464 9.227 1.00 0.72 H new ATOM 0 HG22 VAL A 79 0.472 -3.729 9.466 1.00 0.72 H new ATOM 0 HG23 VAL A 79 -0.345 -4.416 8.042 1.00 0.72 H new ATOM 1247 N LYS A 80 -0.870 -8.463 10.406 1.00 0.58 N ATOM 1248 CA LYS A 80 -1.237 -9.612 11.214 1.00 0.72 C ATOM 1249 C LYS A 80 -0.446 -10.847 10.774 1.00 1.10 C ATOM 1250 O LYS A 80 -1.004 -11.943 10.685 1.00 2.23 O ATOM 1251 CB LYS A 80 -2.757 -9.831 11.137 1.00 1.04 C ATOM 1252 CG LYS A 80 -3.274 -10.684 12.311 1.00 2.04 C ATOM 1253 CD LYS A 80 -4.605 -11.391 11.999 1.00 2.67 C ATOM 1254 CE LYS A 80 -4.547 -12.381 10.824 1.00 3.63 C ATOM 1255 NZ LYS A 80 -3.375 -13.273 10.886 1.00 5.01 N ATOM 0 H LYS A 80 -1.507 -8.302 9.626 1.00 0.58 H new ATOM 0 HA LYS A 80 -0.981 -9.428 12.257 1.00 0.72 H new ATOM 0 HB2 LYS A 80 -3.264 -8.866 11.139 1.00 1.04 H new ATOM 0 HB3 LYS A 80 -3.006 -10.320 10.195 1.00 1.04 H new ATOM 0 HG2 LYS A 80 -2.523 -11.431 12.568 1.00 2.04 H new ATOM 0 HG3 LYS A 80 -3.403 -10.047 13.186 1.00 2.04 H new ATOM 0 HD2 LYS A 80 -4.935 -11.925 12.890 1.00 2.67 H new ATOM 0 HD3 LYS A 80 -5.360 -10.635 11.783 1.00 2.67 H new ATOM 0 HE2 LYS A 80 -5.456 -12.983 10.817 1.00 3.63 H new ATOM 0 HE3 LYS A 80 -4.525 -11.825 9.887 1.00 3.63 H new ATOM 0 HZ1 LYS A 80 -3.540 -14.106 10.285 1.00 5.01 H new ATOM 0 HZ2 LYS A 80 -2.533 -12.764 10.548 1.00 5.01 H new ATOM 0 HZ3 LYS A 80 -3.224 -13.579 11.868 1.00 5.01 H new ATOM 1269 N GLU A 81 0.844 -10.673 10.510 1.00 0.71 N ATOM 1270 CA GLU A 81 1.813 -11.756 10.460 1.00 0.89 C ATOM 1271 C GLU A 81 3.128 -11.268 11.074 1.00 0.97 C ATOM 1272 O GLU A 81 3.791 -12.031 11.774 1.00 1.35 O ATOM 1273 CB GLU A 81 1.964 -12.314 9.029 1.00 1.04 C ATOM 1274 CG GLU A 81 3.017 -11.567 8.209 1.00 1.85 C ATOM 1275 CD GLU A 81 3.099 -11.930 6.750 1.00 2.20 C ATOM 1276 OE1 GLU A 81 2.580 -13.004 6.386 1.00 2.06 O ATOM 1277 OE2 GLU A 81 3.680 -11.130 5.987 1.00 3.43 O ATOM 0 H GLU A 81 1.251 -9.757 10.321 1.00 0.71 H new ATOM 0 HA GLU A 81 1.463 -12.602 11.052 1.00 0.89 H new ATOM 0 HB2 GLU A 81 2.233 -13.369 9.082 1.00 1.04 H new ATOM 0 HB3 GLU A 81 1.003 -12.255 8.518 1.00 1.04 H new ATOM 0 HG2 GLU A 81 2.817 -10.498 8.286 1.00 1.85 H new ATOM 0 HG3 GLU A 81 3.993 -11.743 8.662 1.00 1.85 H new ATOM 1284 N ASN A 82 3.526 -10.023 10.782 1.00 1.01 N ATOM 1285 CA ASN A 82 4.818 -9.472 11.187 1.00 1.31 C ATOM 1286 C ASN A 82 4.680 -8.687 12.482 1.00 1.36 C ATOM 1287 O ASN A 82 5.514 -8.824 13.375 1.00 1.61 O ATOM 1288 CB ASN A 82 5.413 -8.554 10.109 1.00 1.59 C ATOM 1289 CG ASN A 82 5.690 -9.303 8.814 1.00 1.85 C ATOM 1290 OD1 ASN A 82 6.716 -9.960 8.655 1.00 2.96 O ATOM 1291 ND2 ASN A 82 4.769 -9.219 7.872 1.00 1.30 N ATOM 0 H ASN A 82 2.952 -9.367 10.253 1.00 1.01 H new ATOM 0 HA ASN A 82 5.491 -10.317 11.333 1.00 1.31 H new ATOM 0 HB2 ASN A 82 4.725 -7.732 9.912 1.00 1.59 H new ATOM 0 HB3 ASN A 82 6.339 -8.113 10.478 1.00 1.59 H new ATOM 0 HD21 ASN A 82 4.900 -9.707 6.986 1.00 1.30 H new ATOM 0 HD22 ASN A 82 3.926 -8.666 8.030 1.00 1.30 H new ATOM 1298 N LEU A 83 3.675 -7.815 12.574 1.00 1.28 N ATOM 1299 CA LEU A 83 3.456 -7.013 13.770 1.00 1.43 C ATOM 1300 C LEU A 83 2.624 -7.846 14.740 1.00 1.44 C ATOM 1301 O LEU A 83 3.061 -8.131 15.851 1.00 1.74 O ATOM 1302 CB LEU A 83 2.771 -5.681 13.421 1.00 1.45 C ATOM 1303 CG LEU A 83 3.626 -4.764 12.527 1.00 1.44 C ATOM 1304 CD1 LEU A 83 2.785 -3.561 12.093 1.00 1.59 C ATOM 1305 CD2 LEU A 83 4.865 -4.235 13.259 1.00 1.74 C ATOM 0 H LEU A 83 2.999 -7.649 11.829 1.00 1.28 H new ATOM 0 HA LEU A 83 4.406 -6.752 14.236 1.00 1.43 H new ATOM 0 HB2 LEU A 83 1.827 -5.889 12.917 1.00 1.45 H new ATOM 0 HB3 LEU A 83 2.530 -5.153 14.344 1.00 1.45 H new ATOM 0 HG LEU A 83 3.953 -5.355 11.672 1.00 1.44 H new ATOM 0 HD11 LEU A 83 3.385 -2.907 11.459 1.00 1.59 H new ATOM 0 HD12 LEU A 83 1.915 -3.908 11.536 1.00 1.59 H new ATOM 0 HD13 LEU A 83 2.456 -3.010 12.974 1.00 1.59 H new ATOM 0 HD21 LEU A 83 5.437 -3.593 12.589 1.00 1.74 H new ATOM 0 HD22 LEU A 83 4.554 -3.662 14.133 1.00 1.74 H new ATOM 0 HD23 LEU A 83 5.486 -5.073 13.576 1.00 1.74 H new ATOM 1317 N ASP A 84 1.450 -8.269 14.275 1.00 1.31 N ATOM 1318 CA ASP A 84 0.475 -9.102 14.965 1.00 1.52 C ATOM 1319 C ASP A 84 -0.290 -8.376 16.048 1.00 2.32 C ATOM 1320 O ASP A 84 -1.503 -8.158 15.968 1.00 3.27 O ATOM 1321 CB ASP A 84 1.047 -10.447 15.410 1.00 2.75 C ATOM 1322 CG ASP A 84 -0.052 -11.287 16.015 1.00 3.42 C ATOM 1323 OD1 ASP A 84 -0.843 -11.857 15.237 1.00 3.95 O ATOM 1324 OD2 ASP A 84 -0.083 -11.421 17.253 1.00 4.32 O ATOM 0 H ASP A 84 1.135 -8.019 13.338 1.00 1.31 H new ATOM 0 HA ASP A 84 -0.279 -9.343 14.216 1.00 1.52 H new ATOM 0 HB2 ASP A 84 1.489 -10.966 14.559 1.00 2.75 H new ATOM 0 HB3 ASP A 84 1.844 -10.292 16.138 1.00 2.75 H new ATOM 1329 N ALA A 85 0.464 -8.008 17.049 1.00 3.46 N ATOM 1330 CA ALA A 85 0.016 -7.376 18.273 1.00 5.35 C ATOM 1331 C ALA A 85 1.187 -6.674 18.945 1.00 6.59 C ATOM 1332 O ALA A 85 1.064 -6.329 20.117 1.00 7.86 O ATOM 1333 CB ALA A 85 -0.557 -8.448 19.195 1.00 6.15 C ATOM 1334 OXT ALA A 85 2.308 -6.814 18.470 1.00 6.81 O ATOM 0 H ALA A 85 1.474 -8.148 17.036 1.00 3.46 H new ATOM 0 HA ALA A 85 -0.753 -6.635 18.053 1.00 5.35 H new ATOM 0 HB1 ALA A 85 -0.899 -7.986 20.121 1.00 6.15 H new ATOM 0 HB2 ALA A 85 -1.396 -8.940 18.704 1.00 6.15 H new ATOM 0 HB3 ALA A 85 0.214 -9.185 19.420 1.00 6.15 H new TER 1340 ALA A 85 HETATM 1341 N1 GSH A 86 -6.159 -6.489 -2.795 1.00 2.72 N HETATM 1342 CA1 GSH A 86 -7.195 -5.487 -2.619 1.00 1.45 C HETATM 1343 C1 GSH A 86 -7.454 -5.553 -1.131 1.00 1.91 C HETATM 1344 O11 GSH A 86 -6.434 -5.611 -0.471 1.00 2.92 O HETATM 1345 O12 GSH A 86 -8.436 -6.140 -0.707 1.00 2.49 O HETATM 1346 CB1 GSH A 86 -8.408 -5.827 -3.498 1.00 1.18 C HETATM 1347 CG1 GSH A 86 -9.152 -4.565 -3.932 1.00 1.98 C HETATM 1348 CD1 GSH A 86 -9.838 -4.753 -5.274 1.00 1.53 C HETATM 1349 OE1 GSH A 86 -10.323 -5.833 -5.595 1.00 1.68 O HETATM 1350 N2 GSH A 86 -9.844 -3.687 -6.072 1.00 1.34 N HETATM 1351 CA2 GSH A 86 -10.464 -3.717 -7.384 1.00 1.22 C HETATM 1352 C2 GSH A 86 -9.387 -4.035 -8.407 1.00 1.10 C HETATM 1353 O2 GSH A 86 -8.299 -3.454 -8.359 1.00 1.17 O HETATM 1354 CB2 GSH A 86 -11.154 -2.391 -7.690 1.00 1.61 C HETATM 1355 SG2 GSH A 86 -12.495 -2.007 -6.549 1.00 1.54 S HETATM 1356 N3 GSH A 86 -9.679 -4.975 -9.292 1.00 1.48 N HETATM 1357 CA3 GSH A 86 -8.848 -5.452 -10.377 1.00 2.04 C HETATM 1358 C3 GSH A 86 -9.743 -6.395 -11.166 1.00 3.48 C HETATM 1359 O31 GSH A 86 -10.202 -7.353 -10.544 1.00 4.77 O HETATM 1360 O32 GSH A 86 -10.454 -5.877 -12.023 1.00 3.63 O HETATM 0 HN12 GSH A 86 -5.777 -6.670 -3.723 1.00 2.72 H new HETATM 0 HN11 GSH A 86 -5.814 -7.012 -1.990 1.00 2.72 H new HETATM 0 HG13 GSH A 86 -9.893 -4.302 -3.178 1.00 1.98 H new HETATM 0 HG12 GSH A 86 -8.451 -3.732 -3.995 1.00 1.98 H new HETATM 0 HB23 GSH A 86 -10.416 -1.589 -7.656 1.00 1.61 H new HETATM 0 HB22 GSH A 86 -11.547 -2.420 -8.706 1.00 1.61 H new HETATM 0 HB13 GSH A 86 -8.078 -6.378 -4.379 1.00 1.18 H new HETATM 0 HB12 GSH A 86 -9.086 -6.480 -2.949 1.00 1.18 H new HETATM 0 HA32 GSH A 86 -8.497 -4.628 -10.998 1.00 2.04 H new HETATM 0 HA31 GSH A 86 -7.964 -5.967 -10.001 1.00 2.04 H new HETATM 0 HN3 GSH A 86 -10.595 -5.414 -9.199 1.00 1.48 H new HETATM 0 HN2 GSH A 86 -9.401 -2.826 -5.752 1.00 1.34 H new HETATM 0 HA2 GSH A 86 -11.236 -4.485 -7.418 1.00 1.22 H new HETATM 0 HA1 GSH A 86 -6.933 -4.475 -2.927 1.00 1.45 H new