USER MOD reduce.3.24.130724 H: found=0, std=0, add=563, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 566 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 85 THR OG1 : rot 45:sc= 0.527 USER MOD Set 2.1: A 15 ASN : amide:sc= 0.333 K(o=-0.32,f=-5.6) USER MOD Set 2.2: A 25 MET CE :methyl 148:sc= -0.657 (180deg=-2.43!) USER MOD Single : A 18 CYS SG : rot -99:sc= -3.39! USER MOD Single : A 22 ASN : amide:sc= -0.399 K(o=-0.4,f=-1.3) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc=-0.00489 USER MOD Single : A 32 LYS NZ :NH3+ 170:sc=-0.00625 (180deg=-0.133) USER MOD Single : A 38 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.35) USER MOD Single : A 40 LYS NZ :NH3+ 154:sc= 1.25 (180deg=1.11) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.0237 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0.0037) USER MOD Single : A 50 THR OG1 : rot -4:sc= 0.939 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 83:sc= 0.817 USER MOD Single : A 59 CYS SG : rot -110:sc= -0.526 USER MOD Single : A 64 MET CE :methyl -124:sc= -0.468 (180deg=-1.79!) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -168:sc= -0.0341 (180deg=-0.227) USER MOD Single : A 69 LYS NZ :NH3+ 137:sc= -0.3 (180deg=-1.53) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 SER OG : rot 150:sc= 0.0129 USER MOD Single : A 83 ASN : amide:sc= -0.133 X(o=-0.13,f=-0.23) USER MOD Single : A 84 LYS NZ :NH3+ -113:sc= 0.721 (180deg=-0.0858) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 15 -5.402 5.651 5.363 1.00 0.92 N ATOM 2 CA ASN A 15 -6.260 4.720 6.132 1.00 0.85 C ATOM 3 C ASN A 15 -7.694 5.242 6.218 1.00 0.80 C ATOM 4 O ASN A 15 -8.631 4.469 6.408 1.00 0.75 O ATOM 5 CB ASN A 15 -5.691 4.521 7.541 1.00 0.93 C ATOM 6 CG ASN A 15 -6.386 3.407 8.301 1.00 1.63 C ATOM 7 OD1 ASN A 15 -6.852 2.435 7.711 1.00 2.49 O ATOM 8 ND2 ASN A 15 -6.451 3.535 9.618 1.00 1.95 N ATOM 0 HA ASN A 15 -6.274 3.762 5.612 1.00 0.85 H new ATOM 0 HB2 ASN A 15 -4.626 4.298 7.470 1.00 0.93 H new ATOM 0 HB3 ASN A 15 -5.785 5.451 8.101 1.00 0.93 H new ATOM 0 HD21 ASN A 15 -6.900 2.811 10.179 1.00 1.95 H new ATOM 0 HD22 ASN A 15 -6.052 4.357 10.071 1.00 1.95 H new ATOM 17 N ASP A 16 -7.869 6.549 6.032 1.00 0.85 N ATOM 18 CA ASP A 16 -9.180 7.182 6.188 1.00 0.87 C ATOM 19 C ASP A 16 -10.180 6.644 5.173 1.00 0.75 C ATOM 20 O ASP A 16 -11.331 6.375 5.506 1.00 0.74 O ATOM 21 CB ASP A 16 -9.073 8.702 6.029 1.00 1.00 C ATOM 22 CG ASP A 16 -8.397 9.379 7.203 1.00 1.63 C ATOM 23 OD1 ASP A 16 -7.169 9.220 7.358 1.00 2.46 O ATOM 24 OD2 ASP A 16 -9.092 10.048 7.992 1.00 1.81 O ATOM 0 H ASP A 16 -7.120 7.191 5.773 1.00 0.85 H new ATOM 0 HA ASP A 16 -9.533 6.946 7.192 1.00 0.87 H new ATOM 0 HB2 ASP A 16 -8.517 8.927 5.119 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -10.072 9.119 5.904 1.00 1.00 H new ATOM 29 N ILE A 17 -9.726 6.477 3.941 1.00 0.70 N ATOM 30 CA ILE A 17 -10.596 6.024 2.863 1.00 0.64 C ATOM 31 C ILE A 17 -11.072 4.593 3.108 1.00 0.57 C ATOM 32 O ILE A 17 -12.237 4.267 2.879 1.00 0.57 O ATOM 33 CB ILE A 17 -9.909 6.119 1.479 1.00 0.65 C ATOM 34 CG1 ILE A 17 -9.669 7.581 1.090 1.00 0.74 C ATOM 35 CG2 ILE A 17 -10.753 5.437 0.413 1.00 0.65 C ATOM 36 CD1 ILE A 17 -8.607 8.279 1.907 1.00 0.80 C ATOM 0 H ILE A 17 -8.760 6.648 3.661 1.00 0.70 H new ATOM 0 HA ILE A 17 -11.458 6.691 2.856 1.00 0.64 H new ATOM 0 HB ILE A 17 -8.947 5.611 1.548 1.00 0.65 H new ATOM 0 HG12 ILE A 17 -9.386 7.622 0.038 1.00 0.74 H new ATOM 0 HG13 ILE A 17 -10.606 8.129 1.190 1.00 0.74 H new ATOM 0 HG21 ILE A 17 -10.253 5.515 -0.552 1.00 0.65 H new ATOM 0 HG22 ILE A 17 -10.884 4.386 0.670 1.00 0.65 H new ATOM 0 HG23 ILE A 17 -11.728 5.921 0.356 1.00 0.65 H new ATOM 0 HD11 ILE A 17 -8.503 9.309 1.565 1.00 0.80 H new ATOM 0 HD12 ILE A 17 -8.895 8.274 2.958 1.00 0.80 H new ATOM 0 HD13 ILE A 17 -7.656 7.759 1.788 1.00 0.80 H new ATOM 48 N CYS A 18 -10.176 3.757 3.617 1.00 0.55 N ATOM 49 CA CYS A 18 -10.497 2.359 3.874 1.00 0.51 C ATOM 50 C CYS A 18 -11.438 2.274 5.065 1.00 0.53 C ATOM 51 O CYS A 18 -12.388 1.490 5.086 1.00 0.51 O ATOM 52 CB CYS A 18 -9.209 1.570 4.148 1.00 0.52 C ATOM 53 SG CYS A 18 -9.426 -0.224 4.248 1.00 1.35 S ATOM 0 H CYS A 18 -9.222 4.023 3.860 1.00 0.55 H new ATOM 0 HA CYS A 18 -10.986 1.926 3.001 1.00 0.51 H new ATOM 0 HB2 CYS A 18 -8.489 1.792 3.360 1.00 0.52 H new ATOM 0 HB3 CYS A 18 -8.776 1.922 5.084 1.00 0.52 H new ATOM 0 HG CYS A 18 -9.477 -0.586 5.496 1.00 1.35 H new ATOM 59 N LEU A 19 -11.166 3.123 6.042 1.00 0.58 N ATOM 60 CA LEU A 19 -11.970 3.218 7.245 1.00 0.63 C ATOM 61 C LEU A 19 -13.379 3.700 6.898 1.00 0.63 C ATOM 62 O LEU A 19 -14.374 3.140 7.363 1.00 0.63 O ATOM 63 CB LEU A 19 -11.282 4.182 8.206 1.00 0.72 C ATOM 64 CG LEU A 19 -11.589 4.005 9.698 1.00 0.83 C ATOM 65 CD1 LEU A 19 -10.739 4.957 10.521 1.00 1.14 C ATOM 66 CD2 LEU A 19 -13.062 4.224 9.991 1.00 1.16 C ATOM 0 H LEU A 19 -10.376 3.768 6.021 1.00 0.58 H new ATOM 0 HA LEU A 19 -12.063 2.240 7.718 1.00 0.63 H new ATOM 0 HB2 LEU A 19 -10.205 4.090 8.067 1.00 0.72 H new ATOM 0 HB3 LEU A 19 -11.554 5.198 7.921 1.00 0.72 H new ATOM 0 HG LEU A 19 -11.345 2.979 9.973 1.00 0.83 H new ATOM 0 HD11 LEU A 19 -10.964 4.824 11.579 1.00 1.14 H new ATOM 0 HD12 LEU A 19 -9.684 4.747 10.345 1.00 1.14 H new ATOM 0 HD13 LEU A 19 -10.958 5.984 10.230 1.00 1.14 H new ATOM 0 HD21 LEU A 19 -13.245 4.091 11.057 1.00 1.16 H new ATOM 0 HD22 LEU A 19 -13.345 5.235 9.698 1.00 1.16 H new ATOM 0 HD23 LEU A 19 -13.656 3.504 9.429 1.00 1.16 H new ATOM 78 N ARG A 20 -13.453 4.738 6.074 1.00 0.64 N ATOM 79 CA ARG A 20 -14.732 5.312 5.653 1.00 0.65 C ATOM 80 C ARG A 20 -15.575 4.294 4.887 1.00 0.58 C ATOM 81 O ARG A 20 -16.804 4.321 4.945 1.00 0.60 O ATOM 82 CB ARG A 20 -14.491 6.542 4.778 1.00 0.69 C ATOM 83 CG ARG A 20 -15.756 7.302 4.425 1.00 0.82 C ATOM 84 CD ARG A 20 -15.474 8.407 3.423 1.00 1.37 C ATOM 85 NE ARG A 20 -15.063 7.875 2.123 1.00 2.06 N ATOM 86 CZ ARG A 20 -13.967 8.257 1.465 1.00 2.90 C ATOM 87 NH1 ARG A 20 -13.111 9.112 2.015 1.00 3.23 N ATOM 88 NH2 ARG A 20 -13.717 7.760 0.262 1.00 3.84 N ATOM 0 H ARG A 20 -12.637 5.205 5.679 1.00 0.64 H new ATOM 0 HA ARG A 20 -15.279 5.602 6.550 1.00 0.65 H new ATOM 0 HB2 ARG A 20 -13.807 7.215 5.295 1.00 0.69 H new ATOM 0 HB3 ARG A 20 -13.997 6.230 3.858 1.00 0.69 H new ATOM 0 HG2 ARG A 20 -16.493 6.613 4.012 1.00 0.82 H new ATOM 0 HG3 ARG A 20 -16.190 7.730 5.329 1.00 0.82 H new ATOM 0 HD2 ARG A 20 -16.367 9.020 3.298 1.00 1.37 H new ATOM 0 HD3 ARG A 20 -14.692 9.059 3.812 1.00 1.37 H new ATOM 0 HE ARG A 20 -15.654 7.165 1.691 1.00 2.06 H new ATOM 0 HH11 ARG A 20 -13.289 9.482 2.949 1.00 3.23 H new ATOM 0 HH12 ARG A 20 -12.276 9.398 1.504 1.00 3.23 H new ATOM 0 HH21 ARG A 20 -14.361 7.089 -0.156 1.00 3.84 H new ATOM 0 HH22 ARG A 20 -12.881 8.049 -0.245 1.00 3.84 H new ATOM 102 N LYS A 21 -14.907 3.394 4.171 1.00 0.51 N ATOM 103 CA LYS A 21 -15.580 2.341 3.415 1.00 0.46 C ATOM 104 C LYS A 21 -16.140 1.267 4.335 1.00 0.45 C ATOM 105 O LYS A 21 -16.811 0.331 3.894 1.00 0.44 O ATOM 106 CB LYS A 21 -14.594 1.699 2.447 1.00 0.41 C ATOM 107 CG LYS A 21 -14.472 2.422 1.127 1.00 0.52 C ATOM 108 CD LYS A 21 -15.793 2.399 0.395 1.00 0.72 C ATOM 109 CE LYS A 21 -15.658 2.943 -1.014 1.00 0.72 C ATOM 110 NZ LYS A 21 -16.961 2.982 -1.726 1.00 1.10 N ATOM 0 H LYS A 21 -13.890 3.373 4.098 1.00 0.51 H new ATOM 0 HA LYS A 21 -16.407 2.796 2.870 1.00 0.46 H new ATOM 0 HB2 LYS A 21 -13.612 1.657 2.919 1.00 0.41 H new ATOM 0 HB3 LYS A 21 -14.902 0.670 2.259 1.00 0.41 H new ATOM 0 HG2 LYS A 21 -14.160 3.453 1.296 1.00 0.52 H new ATOM 0 HG3 LYS A 21 -13.701 1.952 0.516 1.00 0.52 H new ATOM 0 HD2 LYS A 21 -16.171 1.377 0.357 1.00 0.72 H new ATOM 0 HD3 LYS A 21 -16.525 2.990 0.945 1.00 0.72 H new ATOM 0 HE2 LYS A 21 -15.237 3.947 -0.975 1.00 0.72 H new ATOM 0 HE3 LYS A 21 -14.957 2.325 -1.575 1.00 0.72 H new ATOM 0 HZ1 LYS A 21 -16.822 3.360 -2.685 1.00 1.10 H new ATOM 0 HZ2 LYS A 21 -17.352 2.020 -1.787 1.00 1.10 H new ATOM 0 HZ3 LYS A 21 -17.623 3.593 -1.206 1.00 1.10 H new ATOM 124 N ASN A 22 -15.852 1.435 5.611 1.00 0.48 N ATOM 125 CA ASN A 22 -16.237 0.490 6.656 1.00 0.50 C ATOM 126 C ASN A 22 -15.532 -0.848 6.442 1.00 0.42 C ATOM 127 O ASN A 22 -16.052 -1.916 6.769 1.00 0.49 O ATOM 128 CB ASN A 22 -17.762 0.314 6.707 1.00 0.59 C ATOM 129 CG ASN A 22 -18.225 -0.480 7.916 1.00 1.08 C ATOM 130 OD1 ASN A 22 -17.587 -0.461 8.972 1.00 1.55 O ATOM 131 ND2 ASN A 22 -19.335 -1.183 7.773 1.00 1.92 N ATOM 0 H ASN A 22 -15.336 2.242 5.962 1.00 0.48 H new ATOM 0 HA ASN A 22 -15.923 0.892 7.619 1.00 0.50 H new ATOM 0 HB2 ASN A 22 -18.236 1.296 6.720 1.00 0.59 H new ATOM 0 HB3 ASN A 22 -18.095 -0.189 5.799 1.00 0.59 H new ATOM 0 HD21 ASN A 22 -19.693 -1.736 8.552 1.00 1.92 H new ATOM 0 HD22 ASN A 22 -19.834 -1.173 6.884 1.00 1.92 H new ATOM 138 N TRP A 23 -14.341 -0.776 5.872 1.00 0.35 N ATOM 139 CA TRP A 23 -13.491 -1.943 5.716 1.00 0.29 C ATOM 140 C TRP A 23 -12.609 -2.085 6.949 1.00 0.34 C ATOM 141 O TRP A 23 -12.513 -1.157 7.756 1.00 0.40 O ATOM 142 CB TRP A 23 -12.594 -1.801 4.483 1.00 0.26 C ATOM 143 CG TRP A 23 -13.302 -1.760 3.161 1.00 0.24 C ATOM 144 CD1 TRP A 23 -14.472 -2.370 2.804 1.00 0.25 C ATOM 145 CD2 TRP A 23 -12.827 -1.092 1.995 1.00 0.24 C ATOM 146 NE1 TRP A 23 -14.751 -2.106 1.477 1.00 0.25 N ATOM 147 CE2 TRP A 23 -13.750 -1.322 0.962 1.00 0.25 C ATOM 148 CE3 TRP A 23 -11.705 -0.313 1.735 1.00 0.27 C ATOM 149 CZ2 TRP A 23 -13.571 -0.797 -0.322 1.00 0.29 C ATOM 150 CZ3 TRP A 23 -11.529 0.204 0.474 1.00 0.31 C ATOM 151 CH2 TRP A 23 -12.453 -0.039 -0.543 1.00 0.31 C ATOM 0 H TRP A 23 -13.939 0.087 5.507 1.00 0.35 H new ATOM 0 HA TRP A 23 -14.125 -2.821 5.593 1.00 0.29 H new ATOM 0 HB2 TRP A 23 -12.007 -0.889 4.588 1.00 0.26 H new ATOM 0 HB3 TRP A 23 -11.890 -2.633 4.471 1.00 0.26 H new ATOM 0 HD1 TRP A 23 -15.086 -2.968 3.461 1.00 0.25 H new ATOM 0 HE1 TRP A 23 -15.567 -2.439 0.964 1.00 0.25 H new ATOM 0 HE3 TRP A 23 -10.982 -0.117 2.513 1.00 0.27 H new ATOM 0 HZ2 TRP A 23 -14.287 -0.983 -1.109 1.00 0.29 H new ATOM 0 HZ3 TRP A 23 -10.659 0.810 0.266 1.00 0.31 H new ATOM 0 HH2 TRP A 23 -12.283 0.379 -1.524 1.00 0.31 H new ATOM 162 N PRO A 24 -11.972 -3.245 7.136 1.00 0.34 N ATOM 163 CA PRO A 24 -10.958 -3.412 8.174 1.00 0.40 C ATOM 164 C PRO A 24 -9.694 -2.619 7.844 1.00 0.39 C ATOM 165 O PRO A 24 -9.646 -1.893 6.846 1.00 0.41 O ATOM 166 CB PRO A 24 -10.677 -4.913 8.175 1.00 0.43 C ATOM 167 CG PRO A 24 -11.090 -5.388 6.827 1.00 0.44 C ATOM 168 CD PRO A 24 -12.207 -4.485 6.380 1.00 0.34 C ATOM 0 HA PRO A 24 -11.290 -3.045 9.145 1.00 0.40 H new ATOM 0 HB2 PRO A 24 -9.622 -5.116 8.358 1.00 0.43 H new ATOM 0 HB3 PRO A 24 -11.239 -5.418 8.960 1.00 0.43 H new ATOM 0 HG2 PRO A 24 -10.254 -5.347 6.128 1.00 0.44 H new ATOM 0 HG3 PRO A 24 -11.422 -6.426 6.866 1.00 0.44 H new ATOM 0 HD2 PRO A 24 -12.176 -4.311 5.304 1.00 0.34 H new ATOM 0 HD3 PRO A 24 -13.184 -4.913 6.606 1.00 0.34 H new ATOM 176 N MET A 25 -8.673 -2.744 8.676 1.00 0.47 N ATOM 177 CA MET A 25 -7.429 -2.032 8.449 1.00 0.47 C ATOM 178 C MET A 25 -6.645 -2.682 7.314 1.00 0.38 C ATOM 179 O MET A 25 -6.574 -3.909 7.224 1.00 0.44 O ATOM 180 CB MET A 25 -6.607 -2.014 9.731 1.00 0.61 C ATOM 181 CG MET A 25 -7.323 -1.362 10.905 1.00 0.70 C ATOM 182 SD MET A 25 -7.353 0.448 10.828 1.00 0.90 S ATOM 183 CE MET A 25 -8.794 0.769 9.800 1.00 1.00 C ATOM 0 H MET A 25 -8.682 -3.330 9.511 1.00 0.47 H new ATOM 0 HA MET A 25 -7.652 -1.005 8.161 1.00 0.47 H new ATOM 0 HB2 MET A 25 -6.345 -3.038 9.999 1.00 0.61 H new ATOM 0 HB3 MET A 25 -5.673 -1.484 9.546 1.00 0.61 H new ATOM 0 HG2 MET A 25 -8.348 -1.732 10.945 1.00 0.70 H new ATOM 0 HG3 MET A 25 -6.837 -1.669 11.831 1.00 0.70 H new ATOM 0 HE1 MET A 25 -9.260 1.705 10.109 1.00 1.00 H new ATOM 0 HE2 MET A 25 -8.487 0.843 8.757 1.00 1.00 H new ATOM 0 HE3 MET A 25 -9.509 -0.046 9.911 1.00 1.00 H new ATOM 193 N PRO A 26 -6.062 -1.867 6.420 1.00 0.32 N ATOM 194 CA PRO A 26 -5.320 -2.363 5.261 1.00 0.25 C ATOM 195 C PRO A 26 -4.002 -3.023 5.652 1.00 0.23 C ATOM 196 O PRO A 26 -3.477 -2.806 6.748 1.00 0.27 O ATOM 197 CB PRO A 26 -5.036 -1.111 4.425 1.00 0.30 C ATOM 198 CG PRO A 26 -5.843 -0.014 5.033 1.00 0.46 C ATOM 199 CD PRO A 26 -6.073 -0.399 6.465 1.00 0.44 C ATOM 0 HA PRO A 26 -5.891 -3.125 4.731 1.00 0.25 H new ATOM 0 HB2 PRO A 26 -3.974 -0.866 4.438 1.00 0.30 H new ATOM 0 HB3 PRO A 26 -5.314 -1.267 3.383 1.00 0.30 H new ATOM 0 HG2 PRO A 26 -5.316 0.938 4.967 1.00 0.46 H new ATOM 0 HG3 PRO A 26 -6.790 0.109 4.507 1.00 0.46 H new ATOM 0 HD2 PRO A 26 -5.292 -0.010 7.118 1.00 0.44 H new ATOM 0 HD3 PRO A 26 -7.022 -0.014 6.839 1.00 0.44 H new ATOM 207 N SER A 27 -3.470 -3.811 4.737 1.00 0.20 N ATOM 208 CA SER A 27 -2.229 -4.524 4.967 1.00 0.20 C ATOM 209 C SER A 27 -1.044 -3.658 4.567 1.00 0.17 C ATOM 210 O SER A 27 -1.074 -3.002 3.525 1.00 0.17 O ATOM 211 CB SER A 27 -2.219 -5.828 4.174 1.00 0.25 C ATOM 212 OG SER A 27 -1.186 -6.693 4.611 1.00 0.30 O ATOM 0 H SER A 27 -3.883 -3.974 3.819 1.00 0.20 H new ATOM 0 HA SER A 27 -2.149 -4.757 6.029 1.00 0.20 H new ATOM 0 HB2 SER A 27 -3.182 -6.327 4.280 1.00 0.25 H new ATOM 0 HB3 SER A 27 -2.088 -5.610 3.114 1.00 0.25 H new ATOM 0 HG SER A 27 -1.207 -7.520 4.085 1.00 0.30 H new ATOM 218 N TYR A 28 -0.002 -3.678 5.386 1.00 0.17 N ATOM 219 CA TYR A 28 1.176 -2.856 5.153 1.00 0.17 C ATOM 220 C TYR A 28 2.430 -3.623 5.575 1.00 0.20 C ATOM 221 O TYR A 28 2.629 -3.877 6.765 1.00 0.25 O ATOM 222 CB TYR A 28 1.100 -1.529 5.928 1.00 0.20 C ATOM 223 CG TYR A 28 0.160 -0.496 5.330 1.00 0.19 C ATOM 224 CD1 TYR A 28 0.604 0.400 4.359 1.00 0.22 C ATOM 225 CD2 TYR A 28 -1.163 -0.409 5.743 1.00 0.20 C ATOM 226 CE1 TYR A 28 -0.245 1.345 3.820 1.00 0.25 C ATOM 227 CE2 TYR A 28 -2.017 0.536 5.206 1.00 0.23 C ATOM 228 CZ TYR A 28 -1.553 1.410 4.246 1.00 0.25 C ATOM 229 OH TYR A 28 -2.402 2.348 3.702 1.00 0.30 O ATOM 0 H TYR A 28 0.051 -4.259 6.223 1.00 0.17 H new ATOM 0 HA TYR A 28 1.220 -2.625 4.089 1.00 0.17 H new ATOM 0 HB2 TYR A 28 0.784 -1.739 6.950 1.00 0.20 H new ATOM 0 HB3 TYR A 28 2.100 -1.100 5.985 1.00 0.20 H new ATOM 0 HD1 TYR A 28 1.629 0.354 4.023 1.00 0.22 H new ATOM 0 HD2 TYR A 28 -1.531 -1.091 6.496 1.00 0.20 H new ATOM 0 HE1 TYR A 28 0.115 2.031 3.067 1.00 0.25 H new ATOM 0 HE2 TYR A 28 -3.044 0.589 5.537 1.00 0.23 H new ATOM 0 HH TYR A 28 -3.289 2.261 4.109 1.00 0.30 H new ATOM 239 N ARG A 29 3.263 -4.010 4.609 1.00 0.23 N ATOM 240 CA ARG A 29 4.497 -4.734 4.892 1.00 0.33 C ATOM 241 C ARG A 29 5.416 -4.696 3.672 1.00 0.24 C ATOM 242 O ARG A 29 4.981 -4.954 2.550 1.00 0.22 O ATOM 243 CB ARG A 29 4.196 -6.185 5.277 1.00 0.50 C ATOM 244 CG ARG A 29 5.441 -7.011 5.547 1.00 1.34 C ATOM 245 CD ARG A 29 5.093 -8.444 5.913 1.00 1.55 C ATOM 246 NE ARG A 29 6.286 -9.275 6.051 1.00 2.13 N ATOM 247 CZ ARG A 29 6.261 -10.581 6.304 1.00 2.75 C ATOM 248 NH1 ARG A 29 5.103 -11.208 6.481 1.00 2.84 N ATOM 249 NH2 ARG A 29 7.396 -11.259 6.384 1.00 3.69 N ATOM 0 H ARG A 29 3.102 -3.831 3.618 1.00 0.23 H new ATOM 0 HA ARG A 29 4.997 -4.251 5.732 1.00 0.33 H new ATOM 0 HB2 ARG A 29 3.564 -6.193 6.165 1.00 0.50 H new ATOM 0 HB3 ARG A 29 3.625 -6.654 4.476 1.00 0.50 H new ATOM 0 HG2 ARG A 29 6.081 -7.005 4.664 1.00 1.34 H new ATOM 0 HG3 ARG A 29 6.011 -6.556 6.357 1.00 1.34 H new ATOM 0 HD2 ARG A 29 4.533 -8.454 6.848 1.00 1.55 H new ATOM 0 HD3 ARG A 29 4.442 -8.867 5.147 1.00 1.55 H new ATOM 0 HE ARG A 29 7.196 -8.826 5.947 1.00 2.13 H new ATOM 0 HH11 ARG A 29 4.227 -10.688 6.423 1.00 2.84 H new ATOM 0 HH12 ARG A 29 5.090 -12.209 6.675 1.00 2.84 H new ATOM 0 HH21 ARG A 29 8.287 -10.780 6.252 1.00 3.69 H new ATOM 0 HH22 ARG A 29 7.379 -12.260 6.578 1.00 3.69 H new ATOM 263 N CYS A 30 6.678 -4.356 3.898 1.00 0.31 N ATOM 264 CA CYS A 30 7.649 -4.238 2.818 1.00 0.31 C ATOM 265 C CYS A 30 7.895 -5.582 2.145 1.00 0.27 C ATOM 266 O CYS A 30 8.135 -6.590 2.809 1.00 0.30 O ATOM 267 CB CYS A 30 8.961 -3.659 3.353 1.00 0.45 C ATOM 268 SG CYS A 30 9.605 -4.511 4.811 1.00 1.53 S ATOM 0 H CYS A 30 7.055 -4.156 4.825 1.00 0.31 H new ATOM 0 HA CYS A 30 7.241 -3.561 2.067 1.00 0.31 H new ATOM 0 HB2 CYS A 30 9.711 -3.697 2.563 1.00 0.45 H new ATOM 0 HB3 CYS A 30 8.808 -2.608 3.598 1.00 0.45 H new ATOM 0 HG CYS A 30 10.716 -3.950 5.186 1.00 1.53 H new ATOM 274 N VAL A 31 7.823 -5.583 0.819 1.00 0.26 N ATOM 275 CA VAL A 31 8.026 -6.793 0.038 1.00 0.28 C ATOM 276 C VAL A 31 9.510 -6.988 -0.239 1.00 0.27 C ATOM 277 O VAL A 31 9.984 -8.114 -0.389 1.00 0.32 O ATOM 278 CB VAL A 31 7.250 -6.742 -1.298 1.00 0.34 C ATOM 279 CG1 VAL A 31 7.321 -8.079 -2.022 1.00 1.15 C ATOM 280 CG2 VAL A 31 5.803 -6.339 -1.060 1.00 1.15 C ATOM 0 H VAL A 31 7.624 -4.753 0.261 1.00 0.26 H new ATOM 0 HA VAL A 31 7.646 -7.633 0.619 1.00 0.28 H new ATOM 0 HB VAL A 31 7.719 -5.990 -1.932 1.00 0.34 H new ATOM 0 HG11 VAL A 31 6.767 -8.015 -2.959 1.00 1.15 H new ATOM 0 HG12 VAL A 31 8.362 -8.324 -2.232 1.00 1.15 H new ATOM 0 HG13 VAL A 31 6.885 -8.856 -1.394 1.00 1.15 H new ATOM 0 HG21 VAL A 31 5.273 -6.308 -2.012 1.00 1.15 H new ATOM 0 HG22 VAL A 31 5.326 -7.066 -0.402 1.00 1.15 H new ATOM 0 HG23 VAL A 31 5.771 -5.354 -0.595 1.00 1.15 H new ATOM 290 N LYS A 32 10.244 -5.884 -0.295 1.00 0.24 N ATOM 291 CA LYS A 32 11.682 -5.926 -0.479 1.00 0.26 C ATOM 292 C LYS A 32 12.337 -4.936 0.474 1.00 0.31 C ATOM 293 O LYS A 32 12.042 -3.739 0.434 1.00 0.31 O ATOM 294 CB LYS A 32 12.048 -5.567 -1.917 1.00 0.30 C ATOM 295 CG LYS A 32 13.514 -5.771 -2.259 1.00 0.61 C ATOM 296 CD LYS A 32 13.829 -5.242 -3.651 1.00 1.14 C ATOM 297 CE LYS A 32 15.283 -5.470 -4.034 1.00 1.37 C ATOM 298 NZ LYS A 32 15.617 -6.915 -4.131 1.00 2.25 N ATOM 0 H LYS A 32 9.859 -4.943 -0.214 1.00 0.24 H new ATOM 0 HA LYS A 32 12.037 -6.935 -0.270 1.00 0.26 H new ATOM 0 HB2 LYS A 32 11.442 -6.168 -2.595 1.00 0.30 H new ATOM 0 HB3 LYS A 32 11.787 -4.524 -2.096 1.00 0.30 H new ATOM 0 HG2 LYS A 32 14.137 -5.262 -1.523 1.00 0.61 H new ATOM 0 HG3 LYS A 32 13.759 -6.832 -2.205 1.00 0.61 H new ATOM 0 HD2 LYS A 32 13.182 -5.731 -4.379 1.00 1.14 H new ATOM 0 HD3 LYS A 32 13.607 -4.176 -3.692 1.00 1.14 H new ATOM 0 HE2 LYS A 32 15.485 -4.987 -4.990 1.00 1.37 H new ATOM 0 HE3 LYS A 32 15.930 -4.998 -3.295 1.00 1.37 H new ATOM 0 HZ1 LYS A 32 16.560 -7.026 -4.555 1.00 2.25 H new ATOM 0 HZ2 LYS A 32 15.613 -7.337 -3.180 1.00 2.25 H new ATOM 0 HZ3 LYS A 32 14.912 -7.395 -4.725 1.00 2.25 H new ATOM 312 N GLU A 33 13.201 -5.444 1.332 1.00 0.52 N ATOM 313 CA GLU A 33 13.906 -4.620 2.304 1.00 0.65 C ATOM 314 C GLU A 33 15.255 -5.242 2.623 1.00 0.98 C ATOM 315 O GLU A 33 15.333 -6.421 2.980 1.00 1.39 O ATOM 316 CB GLU A 33 13.060 -4.471 3.578 1.00 1.01 C ATOM 317 CG GLU A 33 13.582 -3.441 4.577 1.00 1.34 C ATOM 318 CD GLU A 33 14.559 -4.011 5.589 1.00 1.80 C ATOM 319 OE1 GLU A 33 14.118 -4.559 6.618 1.00 1.99 O ATOM 320 OE2 GLU A 33 15.782 -3.936 5.344 1.00 2.60 O ATOM 0 H GLU A 33 13.436 -6.436 1.378 1.00 0.52 H new ATOM 0 HA GLU A 33 14.072 -3.628 1.884 1.00 0.65 H new ATOM 0 HB2 GLU A 33 12.044 -4.197 3.293 1.00 1.01 H new ATOM 0 HB3 GLU A 33 13.002 -5.440 4.074 1.00 1.01 H new ATOM 0 HG2 GLU A 33 14.069 -2.633 4.031 1.00 1.34 H new ATOM 0 HG3 GLU A 33 12.737 -3.003 5.108 1.00 1.34 H new ATOM 327 N GLY A 34 16.313 -4.459 2.476 1.00 1.02 N ATOM 328 CA GLY A 34 17.637 -4.942 2.800 1.00 1.52 C ATOM 329 C GLY A 34 18.338 -5.555 1.609 1.00 1.29 C ATOM 330 O GLY A 34 17.711 -5.849 0.589 1.00 1.69 O ATOM 0 H GLY A 34 16.277 -3.497 2.138 1.00 1.02 H new ATOM 0 HA2 GLY A 34 18.237 -4.117 3.185 1.00 1.52 H new ATOM 0 HA3 GLY A 34 17.565 -5.683 3.596 1.00 1.52 H new ATOM 334 N GLY A 35 19.638 -5.748 1.742 1.00 1.53 N ATOM 335 CA GLY A 35 20.420 -6.317 0.670 1.00 1.64 C ATOM 336 C GLY A 35 21.897 -6.045 0.854 1.00 1.92 C ATOM 337 O GLY A 35 22.345 -5.827 1.980 1.00 2.13 O ATOM 0 H GLY A 35 20.170 -5.518 2.582 1.00 1.53 H new ATOM 0 HA2 GLY A 35 20.250 -7.393 0.626 1.00 1.64 H new ATOM 0 HA3 GLY A 35 20.089 -5.903 -0.282 1.00 1.64 H new ATOM 341 N PRO A 36 22.674 -6.050 -0.239 1.00 2.06 N ATOM 342 CA PRO A 36 24.121 -5.800 -0.203 1.00 2.40 C ATOM 343 C PRO A 36 24.480 -4.521 0.557 1.00 2.43 C ATOM 344 O PRO A 36 25.005 -4.574 1.670 1.00 3.00 O ATOM 345 CB PRO A 36 24.489 -5.674 -1.686 1.00 2.51 C ATOM 346 CG PRO A 36 23.464 -6.486 -2.393 1.00 2.43 C ATOM 347 CD PRO A 36 22.197 -6.321 -1.607 1.00 2.06 C ATOM 0 HA PRO A 36 24.660 -6.590 0.320 1.00 2.40 H new ATOM 0 HB2 PRO A 36 24.467 -4.635 -2.014 1.00 2.51 H new ATOM 0 HB3 PRO A 36 25.494 -6.048 -1.879 1.00 2.51 H new ATOM 0 HG2 PRO A 36 23.334 -6.144 -3.420 1.00 2.43 H new ATOM 0 HG3 PRO A 36 23.760 -7.534 -2.441 1.00 2.43 H new ATOM 0 HD2 PRO A 36 21.591 -5.500 -1.991 1.00 2.06 H new ATOM 0 HD3 PRO A 36 21.580 -7.219 -1.647 1.00 2.06 H new ATOM 355 N ALA A 37 24.172 -3.378 -0.041 1.00 2.18 N ATOM 356 CA ALA A 37 24.423 -2.084 0.582 1.00 2.20 C ATOM 357 C ALA A 37 23.584 -1.013 -0.096 1.00 1.91 C ATOM 358 O ALA A 37 22.905 -0.227 0.559 1.00 1.86 O ATOM 359 CB ALA A 37 25.901 -1.725 0.512 1.00 2.61 C ATOM 0 H ALA A 37 23.744 -3.320 -0.965 1.00 2.18 H new ATOM 0 HA ALA A 37 24.141 -2.144 1.633 1.00 2.20 H new ATOM 0 HB1 ALA A 37 26.063 -0.756 0.983 1.00 2.61 H new ATOM 0 HB2 ALA A 37 26.485 -2.484 1.033 1.00 2.61 H new ATOM 0 HB3 ALA A 37 26.215 -1.678 -0.531 1.00 2.61 H new ATOM 365 N HIS A 38 23.619 -1.014 -1.422 1.00 1.80 N ATOM 366 CA HIS A 38 22.822 -0.084 -2.225 1.00 1.61 C ATOM 367 C HIS A 38 21.383 -0.570 -2.365 1.00 1.37 C ATOM 368 O HIS A 38 20.657 -0.140 -3.257 1.00 1.39 O ATOM 369 CB HIS A 38 23.446 0.091 -3.617 1.00 1.69 C ATOM 370 CG HIS A 38 23.679 -1.203 -4.340 1.00 1.73 C ATOM 371 ND1 HIS A 38 24.895 -1.850 -4.343 1.00 2.01 N ATOM 372 CD2 HIS A 38 22.839 -1.986 -5.060 1.00 1.66 C ATOM 373 CE1 HIS A 38 24.794 -2.971 -5.028 1.00 2.10 C ATOM 374 NE2 HIS A 38 23.557 -3.077 -5.477 1.00 1.91 N ATOM 0 H HIS A 38 24.194 -1.652 -1.972 1.00 1.80 H new ATOM 0 HA HIS A 38 22.814 0.877 -1.710 1.00 1.61 H new ATOM 0 HB2 HIS A 38 22.794 0.722 -4.221 1.00 1.69 H new ATOM 0 HB3 HIS A 38 24.395 0.617 -3.516 1.00 1.69 H new ATOM 0 HD2 HIS A 38 21.798 -1.787 -5.267 1.00 1.66 H new ATOM 0 HE1 HIS A 38 25.589 -3.683 -5.194 1.00 2.10 H new ATOM 0 HE2 HIS A 38 23.195 -3.845 -6.042 1.00 1.91 H new ATOM 383 N ALA A 39 20.978 -1.472 -1.489 1.00 1.26 N ATOM 384 CA ALA A 39 19.651 -2.051 -1.565 1.00 1.12 C ATOM 385 C ALA A 39 18.880 -1.809 -0.276 1.00 0.93 C ATOM 386 O ALA A 39 18.060 -2.626 0.137 1.00 1.07 O ATOM 387 CB ALA A 39 19.745 -3.533 -1.876 1.00 1.28 C ATOM 0 H ALA A 39 21.549 -1.818 -0.718 1.00 1.26 H new ATOM 0 HA ALA A 39 19.104 -1.565 -2.373 1.00 1.12 H new ATOM 0 HB1 ALA A 39 18.743 -3.958 -1.931 1.00 1.28 H new ATOM 0 HB2 ALA A 39 20.251 -3.673 -2.831 1.00 1.28 H new ATOM 0 HB3 ALA A 39 20.309 -4.035 -1.090 1.00 1.28 H new ATOM 393 N LYS A 40 19.154 -0.680 0.363 1.00 0.78 N ATOM 394 CA LYS A 40 18.405 -0.279 1.542 1.00 0.61 C ATOM 395 C LYS A 40 17.257 0.628 1.126 1.00 0.43 C ATOM 396 O LYS A 40 16.705 1.388 1.921 1.00 0.39 O ATOM 397 CB LYS A 40 19.297 0.402 2.578 1.00 0.71 C ATOM 398 CG LYS A 40 18.840 0.172 4.012 1.00 0.90 C ATOM 399 CD LYS A 40 18.726 -1.313 4.333 1.00 0.86 C ATOM 400 CE LYS A 40 18.406 -1.546 5.798 1.00 1.03 C ATOM 401 NZ LYS A 40 18.195 -2.987 6.096 1.00 1.93 N ATOM 0 H LYS A 40 19.888 -0.028 0.085 1.00 0.78 H new ATOM 0 HA LYS A 40 18.002 -1.174 2.017 1.00 0.61 H new ATOM 0 HB2 LYS A 40 20.317 0.035 2.466 1.00 0.71 H new ATOM 0 HB3 LYS A 40 19.320 1.473 2.379 1.00 0.71 H new ATOM 0 HG2 LYS A 40 19.545 0.640 4.699 1.00 0.90 H new ATOM 0 HG3 LYS A 40 17.875 0.654 4.169 1.00 0.90 H new ATOM 0 HD2 LYS A 40 17.948 -1.761 3.715 1.00 0.86 H new ATOM 0 HD3 LYS A 40 19.661 -1.813 4.080 1.00 0.86 H new ATOM 0 HE2 LYS A 40 19.221 -1.163 6.413 1.00 1.03 H new ATOM 0 HE3 LYS A 40 17.512 -0.984 6.068 1.00 1.03 H new ATOM 0 HZ1 LYS A 40 18.415 -3.171 7.096 1.00 1.93 H new ATOM 0 HZ2 LYS A 40 17.204 -3.239 5.907 1.00 1.93 H new ATOM 0 HZ3 LYS A 40 18.819 -3.561 5.493 1.00 1.93 H new ATOM 415 N ARG A 41 16.958 0.577 -0.156 1.00 0.39 N ATOM 416 CA ARG A 41 15.735 1.157 -0.659 1.00 0.33 C ATOM 417 C ARG A 41 14.636 0.129 -0.510 1.00 0.28 C ATOM 418 O ARG A 41 14.834 -1.055 -0.782 1.00 0.36 O ATOM 419 CB ARG A 41 15.853 1.623 -2.111 1.00 0.39 C ATOM 420 CG ARG A 41 16.417 0.586 -3.068 1.00 1.16 C ATOM 421 CD ARG A 41 16.508 1.150 -4.475 1.00 1.48 C ATOM 422 NE ARG A 41 16.897 0.145 -5.461 1.00 2.15 N ATOM 423 CZ ARG A 41 16.822 0.337 -6.776 1.00 2.71 C ATOM 424 NH1 ARG A 41 16.338 1.476 -7.255 1.00 2.69 N ATOM 425 NH2 ARG A 41 17.220 -0.612 -7.614 1.00 3.64 N ATOM 0 H ARG A 41 17.546 0.140 -0.866 1.00 0.39 H new ATOM 0 HA ARG A 41 15.508 2.052 -0.080 1.00 0.33 H new ATOM 0 HB2 ARG A 41 14.866 1.923 -2.463 1.00 0.39 H new ATOM 0 HB3 ARG A 41 16.486 2.510 -2.143 1.00 0.39 H new ATOM 0 HG2 ARG A 41 17.405 0.272 -2.732 1.00 1.16 H new ATOM 0 HG3 ARG A 41 15.783 -0.301 -3.066 1.00 1.16 H new ATOM 0 HD2 ARG A 41 15.544 1.574 -4.755 1.00 1.48 H new ATOM 0 HD3 ARG A 41 17.231 1.966 -4.489 1.00 1.48 H new ATOM 0 HE ARG A 41 17.245 -0.752 -5.124 1.00 2.15 H new ATOM 0 HH11 ARG A 41 16.023 2.205 -6.615 1.00 2.69 H new ATOM 0 HH12 ARG A 41 16.281 1.622 -8.263 1.00 2.69 H new ATOM 0 HH21 ARG A 41 17.585 -1.493 -7.251 1.00 3.64 H new ATOM 0 HH22 ARG A 41 17.161 -0.461 -8.621 1.00 3.64 H new ATOM 439 N PHE A 42 13.484 0.583 -0.080 1.00 0.23 N ATOM 440 CA PHE A 42 12.429 -0.323 0.307 1.00 0.24 C ATOM 441 C PHE A 42 11.307 -0.288 -0.703 1.00 0.19 C ATOM 442 O PHE A 42 10.872 0.777 -1.135 1.00 0.20 O ATOM 443 CB PHE A 42 11.900 0.029 1.701 1.00 0.32 C ATOM 444 CG PHE A 42 12.981 0.268 2.725 1.00 0.33 C ATOM 445 CD1 PHE A 42 14.096 -0.556 2.796 1.00 0.71 C ATOM 446 CD2 PHE A 42 12.879 1.323 3.613 1.00 0.37 C ATOM 447 CE1 PHE A 42 15.083 -0.329 3.739 1.00 0.79 C ATOM 448 CE2 PHE A 42 13.862 1.553 4.556 1.00 0.37 C ATOM 449 CZ PHE A 42 14.966 0.727 4.618 1.00 0.46 C ATOM 0 H PHE A 42 13.253 1.572 0.011 1.00 0.23 H new ATOM 0 HA PHE A 42 12.839 -1.333 0.338 1.00 0.24 H new ATOM 0 HB2 PHE A 42 11.279 0.922 1.628 1.00 0.32 H new ATOM 0 HB3 PHE A 42 11.256 -0.779 2.049 1.00 0.32 H new ATOM 0 HD1 PHE A 42 14.194 -1.383 2.108 1.00 0.71 H new ATOM 0 HD2 PHE A 42 12.020 1.976 3.569 1.00 0.37 H new ATOM 0 HE1 PHE A 42 15.945 -0.979 3.786 1.00 0.79 H new ATOM 0 HE2 PHE A 42 13.767 2.379 5.245 1.00 0.37 H new ATOM 0 HZ PHE A 42 15.736 0.907 5.353 1.00 0.46 H new ATOM 459 N THR A 43 10.855 -1.467 -1.079 1.00 0.17 N ATOM 460 CA THR A 43 9.781 -1.615 -2.033 1.00 0.17 C ATOM 461 C THR A 43 8.650 -2.354 -1.348 1.00 0.17 C ATOM 462 O THR A 43 8.817 -3.502 -0.927 1.00 0.24 O ATOM 463 CB THR A 43 10.247 -2.398 -3.274 1.00 0.20 C ATOM 464 OG1 THR A 43 11.464 -1.829 -3.772 1.00 0.26 O ATOM 465 CG2 THR A 43 9.186 -2.375 -4.361 1.00 0.25 C ATOM 0 H THR A 43 11.225 -2.351 -0.729 1.00 0.17 H new ATOM 0 HA THR A 43 9.451 -0.632 -2.370 1.00 0.17 H new ATOM 0 HB THR A 43 10.418 -3.435 -2.985 1.00 0.20 H new ATOM 0 HG1 THR A 43 11.760 -2.329 -4.561 1.00 0.26 H new ATOM 0 HG21 THR A 43 9.540 -2.935 -5.227 1.00 0.25 H new ATOM 0 HG22 THR A 43 8.270 -2.829 -3.985 1.00 0.25 H new ATOM 0 HG23 THR A 43 8.986 -1.344 -4.653 1.00 0.25 H new ATOM 473 N PHE A 44 7.513 -1.710 -1.195 1.00 0.14 N ATOM 474 CA PHE A 44 6.455 -2.244 -0.375 1.00 0.12 C ATOM 475 C PHE A 44 5.152 -2.294 -1.174 1.00 0.13 C ATOM 476 O PHE A 44 4.966 -1.512 -2.105 1.00 0.16 O ATOM 477 CB PHE A 44 6.325 -1.361 0.881 1.00 0.14 C ATOM 478 CG PHE A 44 4.919 -1.123 1.321 1.00 0.13 C ATOM 479 CD1 PHE A 44 4.218 -2.112 1.975 1.00 0.14 C ATOM 480 CD2 PHE A 44 4.311 0.092 1.104 1.00 0.15 C ATOM 481 CE1 PHE A 44 2.932 -1.889 2.403 1.00 0.16 C ATOM 482 CE2 PHE A 44 3.031 0.321 1.536 1.00 0.17 C ATOM 483 CZ PHE A 44 2.303 -0.698 2.082 1.00 0.15 C ATOM 0 H PHE A 44 7.300 -0.813 -1.631 1.00 0.14 H new ATOM 0 HA PHE A 44 6.682 -3.264 -0.066 1.00 0.12 H new ATOM 0 HB2 PHE A 44 6.875 -1.828 1.698 1.00 0.14 H new ATOM 0 HB3 PHE A 44 6.800 -0.400 0.686 1.00 0.14 H new ATOM 0 HD1 PHE A 44 4.683 -3.070 2.153 1.00 0.14 H new ATOM 0 HD2 PHE A 44 4.848 0.874 0.588 1.00 0.15 H new ATOM 0 HE1 PHE A 44 2.415 -2.637 2.986 1.00 0.16 H new ATOM 0 HE2 PHE A 44 2.598 1.306 1.445 1.00 0.17 H new ATOM 0 HZ PHE A 44 1.245 -0.576 2.262 1.00 0.15 H new ATOM 493 N GLY A 45 4.266 -3.213 -0.812 1.00 0.13 N ATOM 494 CA GLY A 45 2.996 -3.333 -1.492 1.00 0.17 C ATOM 495 C GLY A 45 1.839 -3.292 -0.520 1.00 0.15 C ATOM 496 O GLY A 45 1.906 -3.902 0.547 1.00 0.15 O ATOM 0 H GLY A 45 4.408 -3.881 -0.054 1.00 0.13 H new ATOM 0 HA2 GLY A 45 2.892 -2.525 -2.216 1.00 0.17 H new ATOM 0 HA3 GLY A 45 2.969 -4.268 -2.052 1.00 0.17 H new ATOM 500 N VAL A 46 0.762 -2.619 -0.893 1.00 0.15 N ATOM 501 CA VAL A 46 -0.367 -2.436 0.012 1.00 0.15 C ATOM 502 C VAL A 46 -1.509 -3.333 -0.412 1.00 0.14 C ATOM 503 O VAL A 46 -1.596 -3.729 -1.578 1.00 0.19 O ATOM 504 CB VAL A 46 -0.910 -0.993 0.003 1.00 0.23 C ATOM 505 CG1 VAL A 46 -1.581 -0.668 1.326 1.00 0.80 C ATOM 506 CG2 VAL A 46 0.171 0.016 -0.320 1.00 0.76 C ATOM 0 H VAL A 46 0.644 -2.191 -1.811 1.00 0.15 H new ATOM 0 HA VAL A 46 -0.000 -2.675 1.010 1.00 0.15 H new ATOM 0 HB VAL A 46 -1.656 -0.927 -0.789 1.00 0.23 H new ATOM 0 HG11 VAL A 46 -1.958 0.354 1.301 1.00 0.80 H new ATOM 0 HG12 VAL A 46 -2.410 -1.356 1.493 1.00 0.80 H new ATOM 0 HG13 VAL A 46 -0.858 -0.768 2.135 1.00 0.80 H new ATOM 0 HG21 VAL A 46 -0.255 1.019 -0.316 1.00 0.76 H new ATOM 0 HG22 VAL A 46 0.962 -0.046 0.428 1.00 0.76 H new ATOM 0 HG23 VAL A 46 0.586 -0.198 -1.305 1.00 0.76 H new ATOM 516 N ARG A 47 -2.383 -3.659 0.525 1.00 0.15 N ATOM 517 CA ARG A 47 -3.540 -4.465 0.231 1.00 0.18 C ATOM 518 C ARG A 47 -4.711 -3.942 1.046 1.00 0.15 C ATOM 519 O ARG A 47 -4.528 -3.485 2.175 1.00 0.19 O ATOM 520 CB ARG A 47 -3.282 -5.917 0.619 1.00 0.33 C ATOM 521 CG ARG A 47 -4.010 -6.930 -0.234 1.00 0.66 C ATOM 522 CD ARG A 47 -3.336 -7.118 -1.578 1.00 1.02 C ATOM 523 NE ARG A 47 -2.033 -7.776 -1.471 1.00 1.43 N ATOM 524 CZ ARG A 47 -1.628 -8.755 -2.282 1.00 1.85 C ATOM 525 NH1 ARG A 47 -2.453 -9.242 -3.205 1.00 1.99 N ATOM 526 NH2 ARG A 47 -0.402 -9.247 -2.169 1.00 2.62 N ATOM 0 H ARG A 47 -2.306 -3.372 1.501 1.00 0.15 H new ATOM 0 HA ARG A 47 -3.756 -4.413 -0.836 1.00 0.18 H new ATOM 0 HB2 ARG A 47 -2.211 -6.112 0.559 1.00 0.33 H new ATOM 0 HB3 ARG A 47 -3.574 -6.060 1.660 1.00 0.33 H new ATOM 0 HG2 ARG A 47 -4.050 -7.885 0.290 1.00 0.66 H new ATOM 0 HG3 ARG A 47 -5.040 -6.606 -0.385 1.00 0.66 H new ATOM 0 HD2 ARG A 47 -3.984 -7.709 -2.225 1.00 1.02 H new ATOM 0 HD3 ARG A 47 -3.209 -6.146 -2.055 1.00 1.02 H new ATOM 0 HE ARG A 47 -1.398 -7.469 -0.734 1.00 1.43 H new ATOM 0 HH11 ARG A 47 -3.397 -8.867 -3.294 1.00 1.99 H new ATOM 0 HH12 ARG A 47 -2.141 -9.990 -3.824 1.00 1.99 H new ATOM 0 HH21 ARG A 47 0.233 -8.877 -1.461 1.00 2.62 H new ATOM 0 HH22 ARG A 47 -0.094 -9.995 -2.790 1.00 2.62 H new ATOM 540 N VAL A 48 -5.897 -4.017 0.485 1.00 0.13 N ATOM 541 CA VAL A 48 -7.101 -3.577 1.179 1.00 0.13 C ATOM 542 C VAL A 48 -8.194 -4.637 1.067 1.00 0.12 C ATOM 543 O VAL A 48 -8.232 -5.396 0.097 1.00 0.13 O ATOM 544 CB VAL A 48 -7.601 -2.224 0.619 1.00 0.15 C ATOM 545 CG1 VAL A 48 -9.012 -1.920 1.078 1.00 0.24 C ATOM 546 CG2 VAL A 48 -6.674 -1.103 1.052 1.00 0.22 C ATOM 0 H VAL A 48 -6.061 -4.379 -0.454 1.00 0.13 H new ATOM 0 HA VAL A 48 -6.855 -3.436 2.232 1.00 0.13 H new ATOM 0 HB VAL A 48 -7.604 -2.298 -0.468 1.00 0.15 H new ATOM 0 HG11 VAL A 48 -9.330 -0.963 0.666 1.00 0.24 H new ATOM 0 HG12 VAL A 48 -9.684 -2.705 0.732 1.00 0.24 H new ATOM 0 HG13 VAL A 48 -9.038 -1.873 2.167 1.00 0.24 H new ATOM 0 HG21 VAL A 48 -7.036 -0.156 0.652 1.00 0.22 H new ATOM 0 HG22 VAL A 48 -6.649 -1.051 2.140 1.00 0.22 H new ATOM 0 HG23 VAL A 48 -5.669 -1.296 0.675 1.00 0.22 H new ATOM 556 N ASN A 49 -9.070 -4.704 2.064 1.00 0.13 N ATOM 557 CA ASN A 49 -10.149 -5.676 2.054 1.00 0.15 C ATOM 558 C ASN A 49 -11.404 -5.037 1.477 1.00 0.16 C ATOM 559 O ASN A 49 -12.271 -4.552 2.195 1.00 0.18 O ATOM 560 CB ASN A 49 -10.412 -6.221 3.459 1.00 0.20 C ATOM 561 CG ASN A 49 -11.400 -7.374 3.456 1.00 0.66 C ATOM 562 OD1 ASN A 49 -12.607 -7.178 3.600 1.00 1.59 O ATOM 563 ND2 ASN A 49 -10.894 -8.589 3.298 1.00 1.21 N ATOM 0 H ASN A 49 -9.052 -4.098 2.884 1.00 0.13 H new ATOM 0 HA ASN A 49 -9.858 -6.518 1.426 1.00 0.15 H new ATOM 0 HB2 ASN A 49 -9.472 -6.553 3.899 1.00 0.20 H new ATOM 0 HB3 ASN A 49 -10.795 -5.420 4.091 1.00 0.20 H new ATOM 0 HD21 ASN A 49 -11.511 -9.402 3.293 1.00 1.21 H new ATOM 0 HD22 ASN A 49 -9.888 -8.711 3.182 1.00 1.21 H new ATOM 570 N THR A 50 -11.458 -5.046 0.164 1.00 0.17 N ATOM 571 CA THR A 50 -12.586 -4.471 -0.554 1.00 0.21 C ATOM 572 C THR A 50 -13.776 -5.404 -0.443 1.00 0.25 C ATOM 573 O THR A 50 -13.843 -6.400 -1.133 1.00 0.33 O ATOM 574 CB THR A 50 -12.261 -4.198 -2.038 1.00 0.27 C ATOM 575 OG1 THR A 50 -11.670 -5.359 -2.649 1.00 0.31 O ATOM 576 CG2 THR A 50 -11.321 -3.014 -2.171 1.00 0.29 C ATOM 0 H THR A 50 -10.735 -5.445 -0.434 1.00 0.17 H new ATOM 0 HA THR A 50 -12.818 -3.508 -0.098 1.00 0.21 H new ATOM 0 HB THR A 50 -13.195 -3.966 -2.550 1.00 0.27 H new ATOM 0 HG1 THR A 50 -11.548 -6.058 -1.973 1.00 0.31 H new ATOM 0 HG21 THR A 50 -11.104 -2.838 -3.225 1.00 0.29 H new ATOM 0 HG22 THR A 50 -11.790 -2.127 -1.744 1.00 0.29 H new ATOM 0 HG23 THR A 50 -10.393 -3.225 -1.640 1.00 0.29 H new ATOM 584 N SER A 51 -14.698 -5.057 0.452 1.00 0.25 N ATOM 585 CA SER A 51 -15.819 -5.916 0.844 1.00 0.30 C ATOM 586 C SER A 51 -16.498 -6.603 -0.347 1.00 0.33 C ATOM 587 O SER A 51 -16.949 -7.745 -0.234 1.00 0.42 O ATOM 588 CB SER A 51 -16.839 -5.077 1.624 1.00 0.35 C ATOM 589 OG SER A 51 -17.896 -5.874 2.136 1.00 1.32 O ATOM 0 H SER A 51 -14.690 -4.158 0.934 1.00 0.25 H new ATOM 0 HA SER A 51 -15.419 -6.715 1.469 1.00 0.30 H new ATOM 0 HB2 SER A 51 -16.337 -4.567 2.446 1.00 0.35 H new ATOM 0 HB3 SER A 51 -17.249 -4.305 0.973 1.00 0.35 H new ATOM 0 HG SER A 51 -18.525 -5.306 2.628 1.00 1.32 H new ATOM 595 N ASP A 52 -16.569 -5.910 -1.477 1.00 0.33 N ATOM 596 CA ASP A 52 -17.171 -6.457 -2.690 1.00 0.41 C ATOM 597 C ASP A 52 -16.449 -7.715 -3.191 1.00 0.31 C ATOM 598 O ASP A 52 -17.087 -8.618 -3.731 1.00 0.37 O ATOM 599 CB ASP A 52 -17.198 -5.391 -3.792 1.00 0.64 C ATOM 600 CG ASP A 52 -15.830 -4.805 -4.085 1.00 0.82 C ATOM 601 OD1 ASP A 52 -15.358 -3.968 -3.286 1.00 0.85 O ATOM 602 OD2 ASP A 52 -15.229 -5.163 -5.119 1.00 1.30 O ATOM 0 H ASP A 52 -16.214 -4.959 -1.580 1.00 0.33 H new ATOM 0 HA ASP A 52 -18.190 -6.751 -2.437 1.00 0.41 H new ATOM 0 HB2 ASP A 52 -17.602 -5.830 -4.704 1.00 0.64 H new ATOM 0 HB3 ASP A 52 -17.875 -4.589 -3.497 1.00 0.64 H new ATOM 607 N ARG A 53 -15.133 -7.790 -3.002 1.00 0.28 N ATOM 608 CA ARG A 53 -14.350 -8.919 -3.515 1.00 0.28 C ATOM 609 C ARG A 53 -13.430 -9.509 -2.443 1.00 0.24 C ATOM 610 O ARG A 53 -13.247 -10.721 -2.369 1.00 0.29 O ATOM 611 CB ARG A 53 -13.505 -8.482 -4.712 1.00 0.42 C ATOM 612 CG ARG A 53 -14.309 -8.166 -5.958 1.00 1.14 C ATOM 613 CD ARG A 53 -13.405 -7.687 -7.079 1.00 1.45 C ATOM 614 NE ARG A 53 -14.131 -7.483 -8.331 1.00 2.15 N ATOM 615 CZ ARG A 53 -13.725 -6.664 -9.301 1.00 2.81 C ATOM 616 NH1 ARG A 53 -12.624 -5.937 -9.142 1.00 3.05 N ATOM 617 NH2 ARG A 53 -14.428 -6.566 -10.424 1.00 3.68 N ATOM 0 H ARG A 53 -14.587 -7.089 -2.501 1.00 0.28 H new ATOM 0 HA ARG A 53 -15.060 -9.687 -3.821 1.00 0.28 H new ATOM 0 HB2 ARG A 53 -12.928 -7.601 -4.433 1.00 0.42 H new ATOM 0 HB3 ARG A 53 -12.790 -9.271 -4.945 1.00 0.42 H new ATOM 0 HG2 ARG A 53 -14.854 -9.054 -6.279 1.00 1.14 H new ATOM 0 HG3 ARG A 53 -15.052 -7.401 -5.732 1.00 1.14 H new ATOM 0 HD2 ARG A 53 -12.927 -6.753 -6.783 1.00 1.45 H new ATOM 0 HD3 ARG A 53 -12.610 -8.416 -7.238 1.00 1.45 H new ATOM 0 HE ARG A 53 -15.000 -7.998 -8.471 1.00 2.15 H new ATOM 0 HH11 ARG A 53 -12.088 -6.005 -8.277 1.00 3.05 H new ATOM 0 HH12 ARG A 53 -12.315 -5.311 -9.885 1.00 3.05 H new ATOM 0 HH21 ARG A 53 -15.278 -7.117 -10.543 1.00 3.68 H new ATOM 0 HH22 ARG A 53 -14.118 -5.939 -11.167 1.00 3.68 H new ATOM 631 N GLY A 54 -12.850 -8.642 -1.627 1.00 0.18 N ATOM 632 CA GLY A 54 -11.930 -9.066 -0.594 1.00 0.19 C ATOM 633 C GLY A 54 -10.574 -8.414 -0.732 1.00 0.17 C ATOM 634 O GLY A 54 -10.469 -7.296 -1.241 1.00 0.17 O ATOM 0 H GLY A 54 -13.005 -7.634 -1.665 1.00 0.18 H new ATOM 0 HA2 GLY A 54 -12.349 -8.826 0.383 1.00 0.19 H new ATOM 0 HA3 GLY A 54 -11.816 -10.149 -0.634 1.00 0.19 H new ATOM 638 N TRP A 55 -9.545 -9.104 -0.260 1.00 0.18 N ATOM 639 CA TRP A 55 -8.175 -8.633 -0.404 1.00 0.18 C ATOM 640 C TRP A 55 -7.862 -8.309 -1.863 1.00 0.19 C ATOM 641 O TRP A 55 -8.068 -9.132 -2.758 1.00 0.24 O ATOM 642 CB TRP A 55 -7.183 -9.667 0.129 1.00 0.24 C ATOM 643 CG TRP A 55 -6.952 -9.589 1.610 1.00 0.26 C ATOM 644 CD1 TRP A 55 -7.082 -10.599 2.516 1.00 0.35 C ATOM 645 CD2 TRP A 55 -6.539 -8.437 2.355 1.00 0.24 C ATOM 646 NE1 TRP A 55 -6.764 -10.147 3.775 1.00 0.39 N ATOM 647 CE2 TRP A 55 -6.430 -8.823 3.700 1.00 0.32 C ATOM 648 CE3 TRP A 55 -6.249 -7.119 2.015 1.00 0.18 C ATOM 649 CZ2 TRP A 55 -6.040 -7.934 4.699 1.00 0.34 C ATOM 650 CZ3 TRP A 55 -5.864 -6.240 3.005 1.00 0.19 C ATOM 651 CH2 TRP A 55 -5.760 -6.647 4.332 1.00 0.27 C ATOM 0 H TRP A 55 -9.634 -9.995 0.228 1.00 0.18 H new ATOM 0 HA TRP A 55 -8.074 -7.721 0.184 1.00 0.18 H new ATOM 0 HB2 TRP A 55 -7.546 -10.664 -0.119 1.00 0.24 H new ATOM 0 HB3 TRP A 55 -6.230 -9.538 -0.384 1.00 0.24 H new ATOM 0 HD1 TRP A 55 -7.390 -11.607 2.280 1.00 0.35 H new ATOM 0 HE1 TRP A 55 -6.775 -10.708 4.627 1.00 0.39 H new ATOM 0 HE3 TRP A 55 -6.325 -6.789 0.989 1.00 0.18 H new ATOM 0 HZ2 TRP A 55 -5.961 -8.251 5.729 1.00 0.34 H new ATOM 0 HZ3 TRP A 55 -5.639 -5.216 2.746 1.00 0.19 H new ATOM 0 HH2 TRP A 55 -5.453 -5.935 5.084 1.00 0.27 H new ATOM 662 N THR A 56 -7.387 -7.095 -2.084 1.00 0.18 N ATOM 663 CA THR A 56 -7.116 -6.591 -3.422 1.00 0.22 C ATOM 664 C THR A 56 -5.862 -7.204 -4.029 1.00 0.26 C ATOM 665 O THR A 56 -5.259 -8.124 -3.473 1.00 0.36 O ATOM 666 CB THR A 56 -6.945 -5.062 -3.396 1.00 0.22 C ATOM 667 OG1 THR A 56 -5.960 -4.698 -2.413 1.00 0.22 O ATOM 668 CG2 THR A 56 -8.260 -4.371 -3.083 1.00 0.24 C ATOM 0 H THR A 56 -7.178 -6.429 -1.340 1.00 0.18 H new ATOM 0 HA THR A 56 -7.972 -6.871 -4.036 1.00 0.22 H new ATOM 0 HB THR A 56 -6.614 -4.739 -4.383 1.00 0.22 H new ATOM 0 HG1 THR A 56 -5.064 -4.788 -2.799 1.00 0.22 H new ATOM 0 HG21 THR A 56 -8.110 -3.291 -3.071 1.00 0.24 H new ATOM 0 HG22 THR A 56 -8.996 -4.627 -3.845 1.00 0.24 H new ATOM 0 HG23 THR A 56 -8.620 -4.698 -2.107 1.00 0.24 H new ATOM 676 N ASP A 57 -5.503 -6.706 -5.197 1.00 0.30 N ATOM 677 CA ASP A 57 -4.185 -6.966 -5.744 1.00 0.34 C ATOM 678 C ASP A 57 -3.190 -6.079 -5.005 1.00 0.23 C ATOM 679 O ASP A 57 -3.590 -5.196 -4.240 1.00 0.35 O ATOM 680 CB ASP A 57 -4.139 -6.717 -7.258 1.00 0.49 C ATOM 681 CG ASP A 57 -4.215 -5.253 -7.634 1.00 0.93 C ATOM 682 OD1 ASP A 57 -5.341 -4.717 -7.732 1.00 0.98 O ATOM 683 OD2 ASP A 57 -3.150 -4.640 -7.861 1.00 1.84 O ATOM 0 H ASP A 57 -6.101 -6.123 -5.782 1.00 0.30 H new ATOM 0 HA ASP A 57 -3.928 -8.016 -5.603 1.00 0.34 H new ATOM 0 HB2 ASP A 57 -3.218 -7.139 -7.659 1.00 0.49 H new ATOM 0 HB3 ASP A 57 -4.965 -7.248 -7.730 1.00 0.49 H new ATOM 688 N GLU A 58 -1.910 -6.310 -5.211 1.00 0.27 N ATOM 689 CA GLU A 58 -0.906 -5.642 -4.417 1.00 0.27 C ATOM 690 C GLU A 58 -0.441 -4.360 -5.079 1.00 0.23 C ATOM 691 O GLU A 58 0.078 -4.370 -6.198 1.00 0.28 O ATOM 692 CB GLU A 58 0.276 -6.564 -4.156 1.00 0.42 C ATOM 693 CG GLU A 58 1.222 -6.051 -3.087 1.00 0.44 C ATOM 694 CD GLU A 58 2.069 -7.153 -2.489 1.00 0.67 C ATOM 695 OE1 GLU A 58 3.083 -7.529 -3.119 1.00 0.83 O ATOM 696 OE2 GLU A 58 1.733 -7.646 -1.395 1.00 1.00 O ATOM 0 H GLU A 58 -1.545 -6.950 -5.916 1.00 0.27 H new ATOM 0 HA GLU A 58 -1.361 -5.381 -3.462 1.00 0.27 H new ATOM 0 HB2 GLU A 58 -0.097 -7.544 -3.859 1.00 0.42 H new ATOM 0 HB3 GLU A 58 0.830 -6.702 -5.084 1.00 0.42 H new ATOM 0 HG2 GLU A 58 1.872 -5.289 -3.517 1.00 0.44 H new ATOM 0 HG3 GLU A 58 0.646 -5.570 -2.297 1.00 0.44 H new ATOM 703 N CYS A 59 -0.640 -3.264 -4.376 1.00 0.19 N ATOM 704 CA CYS A 59 -0.208 -1.960 -4.845 1.00 0.20 C ATOM 705 C CYS A 59 1.245 -1.742 -4.455 1.00 0.17 C ATOM 706 O CYS A 59 1.541 -1.359 -3.322 1.00 0.17 O ATOM 707 CB CYS A 59 -1.080 -0.862 -4.233 1.00 0.27 C ATOM 708 SG CYS A 59 -2.856 -1.161 -4.382 1.00 0.36 S ATOM 0 H CYS A 59 -1.103 -3.250 -3.467 1.00 0.19 H new ATOM 0 HA CYS A 59 -0.306 -1.919 -5.930 1.00 0.20 H new ATOM 0 HB2 CYS A 59 -0.827 -0.758 -3.178 1.00 0.27 H new ATOM 0 HB3 CYS A 59 -0.841 0.087 -4.713 1.00 0.27 H new ATOM 0 HG CYS A 59 -3.369 -0.315 -5.226 1.00 0.36 H new ATOM 714 N ILE A 60 2.143 -1.996 -5.388 1.00 0.18 N ATOM 715 CA ILE A 60 3.564 -1.890 -5.129 1.00 0.16 C ATOM 716 C ILE A 60 4.045 -0.468 -5.360 1.00 0.16 C ATOM 717 O ILE A 60 3.919 0.070 -6.461 1.00 0.18 O ATOM 718 CB ILE A 60 4.351 -2.860 -6.039 1.00 0.21 C ATOM 719 CG1 ILE A 60 4.032 -4.312 -5.685 1.00 0.44 C ATOM 720 CG2 ILE A 60 5.844 -2.601 -5.947 1.00 0.27 C ATOM 721 CD1 ILE A 60 4.576 -4.733 -4.345 1.00 0.74 C ATOM 0 H ILE A 60 1.909 -2.279 -6.340 1.00 0.18 H new ATOM 0 HA ILE A 60 3.740 -2.157 -4.087 1.00 0.16 H new ATOM 0 HB ILE A 60 4.041 -2.683 -7.069 1.00 0.21 H new ATOM 0 HG12 ILE A 60 2.951 -4.451 -5.690 1.00 0.44 H new ATOM 0 HG13 ILE A 60 4.441 -4.965 -6.456 1.00 0.44 H new ATOM 0 HG21 ILE A 60 6.375 -3.297 -6.597 1.00 0.27 H new ATOM 0 HG22 ILE A 60 6.056 -1.579 -6.260 1.00 0.27 H new ATOM 0 HG23 ILE A 60 6.175 -2.741 -4.918 1.00 0.27 H new ATOM 0 HD11 ILE A 60 4.314 -5.774 -4.157 1.00 0.74 H new ATOM 0 HD12 ILE A 60 5.661 -4.626 -4.343 1.00 0.74 H new ATOM 0 HD13 ILE A 60 4.148 -4.104 -3.565 1.00 0.74 H new ATOM 733 N GLY A 61 4.606 0.129 -4.321 1.00 0.16 N ATOM 734 CA GLY A 61 5.114 1.477 -4.427 1.00 0.20 C ATOM 735 C GLY A 61 6.526 1.496 -4.956 1.00 0.21 C ATOM 736 O GLY A 61 7.072 0.453 -5.320 1.00 0.23 O ATOM 0 H GLY A 61 4.718 -0.300 -3.402 1.00 0.16 H new ATOM 0 HA2 GLY A 61 4.470 2.059 -5.086 1.00 0.20 H new ATOM 0 HA3 GLY A 61 5.085 1.956 -3.448 1.00 0.20 H new ATOM 740 N GLU A 62 7.130 2.666 -4.988 1.00 0.27 N ATOM 741 CA GLU A 62 8.473 2.806 -5.511 1.00 0.31 C ATOM 742 C GLU A 62 9.499 2.519 -4.425 1.00 0.25 C ATOM 743 O GLU A 62 9.233 2.736 -3.245 1.00 0.29 O ATOM 744 CB GLU A 62 8.659 4.212 -6.065 1.00 0.47 C ATOM 745 CG GLU A 62 7.783 4.488 -7.264 1.00 0.79 C ATOM 746 CD GLU A 62 8.037 3.515 -8.396 1.00 1.07 C ATOM 747 OE1 GLU A 62 9.088 3.631 -9.056 1.00 1.37 O ATOM 748 OE2 GLU A 62 7.191 2.622 -8.627 1.00 1.32 O ATOM 0 H GLU A 62 6.711 3.535 -4.657 1.00 0.27 H new ATOM 0 HA GLU A 62 8.621 2.085 -6.315 1.00 0.31 H new ATOM 0 HB2 GLU A 62 8.437 4.938 -5.283 1.00 0.47 H new ATOM 0 HB3 GLU A 62 9.703 4.353 -6.343 1.00 0.47 H new ATOM 0 HG2 GLU A 62 6.736 4.431 -6.967 1.00 0.79 H new ATOM 0 HG3 GLU A 62 7.960 5.505 -7.615 1.00 0.79 H new ATOM 755 N PRO A 63 10.665 1.975 -4.809 1.00 0.24 N ATOM 756 CA PRO A 63 11.786 1.783 -3.888 1.00 0.24 C ATOM 757 C PRO A 63 12.207 3.102 -3.250 1.00 0.21 C ATOM 758 O PRO A 63 12.788 3.962 -3.912 1.00 0.24 O ATOM 759 CB PRO A 63 12.904 1.238 -4.779 1.00 0.32 C ATOM 760 CG PRO A 63 12.208 0.657 -5.959 1.00 0.51 C ATOM 761 CD PRO A 63 10.974 1.488 -6.164 1.00 0.30 C ATOM 0 HA PRO A 63 11.535 1.117 -3.063 1.00 0.24 H new ATOM 0 HB2 PRO A 63 13.592 2.029 -5.077 1.00 0.32 H new ATOM 0 HB3 PRO A 63 13.492 0.483 -4.257 1.00 0.32 H new ATOM 0 HG2 PRO A 63 12.847 0.684 -6.841 1.00 0.51 H new ATOM 0 HG3 PRO A 63 11.950 -0.388 -5.784 1.00 0.51 H new ATOM 0 HD2 PRO A 63 11.153 2.311 -6.856 1.00 0.30 H new ATOM 0 HD3 PRO A 63 10.155 0.898 -6.576 1.00 0.30 H new ATOM 769 N MET A 64 11.928 3.251 -1.966 1.00 0.19 N ATOM 770 CA MET A 64 12.136 4.513 -1.274 1.00 0.20 C ATOM 771 C MET A 64 13.171 4.330 -0.174 1.00 0.21 C ATOM 772 O MET A 64 13.291 3.246 0.391 1.00 0.26 O ATOM 773 CB MET A 64 10.820 5.017 -0.681 1.00 0.24 C ATOM 774 CG MET A 64 9.735 5.254 -1.718 1.00 0.32 C ATOM 775 SD MET A 64 10.183 6.494 -2.949 1.00 0.62 S ATOM 776 CE MET A 64 10.130 7.981 -1.957 1.00 0.67 C ATOM 0 H MET A 64 11.554 2.507 -1.377 1.00 0.19 H new ATOM 0 HA MET A 64 12.499 5.253 -1.987 1.00 0.20 H new ATOM 0 HB2 MET A 64 10.460 4.293 0.050 1.00 0.24 H new ATOM 0 HB3 MET A 64 11.006 5.947 -0.144 1.00 0.24 H new ATOM 0 HG2 MET A 64 9.514 4.314 -2.223 1.00 0.32 H new ATOM 0 HG3 MET A 64 8.821 5.567 -1.213 1.00 0.32 H new ATOM 0 HE1 MET A 64 9.445 8.697 -2.411 1.00 0.67 H new ATOM 0 HE2 MET A 64 9.785 7.736 -0.952 1.00 0.67 H new ATOM 0 HE3 MET A 64 11.127 8.417 -1.902 1.00 0.67 H new ATOM 786 N PRO A 65 13.933 5.383 0.148 1.00 0.23 N ATOM 787 CA PRO A 65 15.051 5.288 1.090 1.00 0.26 C ATOM 788 C PRO A 65 14.651 5.326 2.569 1.00 0.25 C ATOM 789 O PRO A 65 15.504 5.531 3.430 1.00 0.27 O ATOM 790 CB PRO A 65 15.883 6.516 0.742 1.00 0.31 C ATOM 791 CG PRO A 65 14.890 7.521 0.276 1.00 0.32 C ATOM 792 CD PRO A 65 13.790 6.747 -0.401 1.00 0.29 C ATOM 0 HA PRO A 65 15.562 4.330 0.990 1.00 0.26 H new ATOM 0 HB2 PRO A 65 16.437 6.878 1.608 1.00 0.31 H new ATOM 0 HB3 PRO A 65 16.615 6.292 -0.034 1.00 0.31 H new ATOM 0 HG2 PRO A 65 14.500 8.099 1.114 1.00 0.32 H new ATOM 0 HG3 PRO A 65 15.348 8.229 -0.414 1.00 0.32 H new ATOM 0 HD2 PRO A 65 12.809 7.167 -0.179 1.00 0.29 H new ATOM 0 HD3 PRO A 65 13.903 6.756 -1.485 1.00 0.29 H new ATOM 800 N SER A 66 13.373 5.133 2.877 1.00 0.23 N ATOM 801 CA SER A 66 12.938 5.095 4.265 1.00 0.24 C ATOM 802 C SER A 66 11.545 4.475 4.370 1.00 0.22 C ATOM 803 O SER A 66 10.728 4.649 3.464 1.00 0.20 O ATOM 804 CB SER A 66 12.948 6.500 4.874 1.00 0.29 C ATOM 805 OG SER A 66 12.757 6.456 6.277 1.00 1.30 O ATOM 0 H SER A 66 12.629 5.002 2.192 1.00 0.23 H new ATOM 0 HA SER A 66 13.636 4.475 4.827 1.00 0.24 H new ATOM 0 HB2 SER A 66 13.896 6.989 4.649 1.00 0.29 H new ATOM 0 HB3 SER A 66 12.163 7.102 4.417 1.00 0.29 H new ATOM 0 HG SER A 66 12.770 7.367 6.638 1.00 1.30 H new ATOM 811 N VAL A 67 11.285 3.751 5.448 1.00 0.25 N ATOM 812 CA VAL A 67 10.047 2.981 5.571 1.00 0.26 C ATOM 813 C VAL A 67 8.801 3.865 5.477 1.00 0.25 C ATOM 814 O VAL A 67 7.896 3.583 4.683 1.00 0.29 O ATOM 815 CB VAL A 67 10.003 2.171 6.885 1.00 0.37 C ATOM 816 CG1 VAL A 67 8.685 1.422 7.020 1.00 1.14 C ATOM 817 CG2 VAL A 67 11.171 1.202 6.948 1.00 1.08 C ATOM 0 H VAL A 67 11.910 3.678 6.251 1.00 0.25 H new ATOM 0 HA VAL A 67 10.043 2.289 4.729 1.00 0.26 H new ATOM 0 HB VAL A 67 10.082 2.870 7.717 1.00 0.37 H new ATOM 0 HG11 VAL A 67 8.680 0.860 7.954 1.00 1.14 H new ATOM 0 HG12 VAL A 67 7.860 2.134 7.021 1.00 1.14 H new ATOM 0 HG13 VAL A 67 8.570 0.735 6.182 1.00 1.14 H new ATOM 0 HG21 VAL A 67 11.126 0.638 7.880 1.00 1.08 H new ATOM 0 HG22 VAL A 67 11.118 0.514 6.105 1.00 1.08 H new ATOM 0 HG23 VAL A 67 12.108 1.758 6.905 1.00 1.08 H new ATOM 827 N LYS A 68 8.763 4.934 6.268 1.00 0.29 N ATOM 828 CA LYS A 68 7.589 5.804 6.331 1.00 0.32 C ATOM 829 C LYS A 68 7.193 6.339 4.957 1.00 0.30 C ATOM 830 O LYS A 68 6.009 6.348 4.612 1.00 0.33 O ATOM 831 CB LYS A 68 7.834 6.970 7.290 1.00 0.41 C ATOM 832 CG LYS A 68 8.042 6.542 8.732 1.00 1.12 C ATOM 833 CD LYS A 68 8.303 7.735 9.636 1.00 1.56 C ATOM 834 CE LYS A 68 8.576 7.302 11.067 1.00 2.37 C ATOM 835 NZ LYS A 68 7.445 6.524 11.643 1.00 2.82 N ATOM 0 H LYS A 68 9.531 5.220 6.875 1.00 0.29 H new ATOM 0 HA LYS A 68 6.764 5.196 6.702 1.00 0.32 H new ATOM 0 HB2 LYS A 68 8.710 7.526 6.956 1.00 0.41 H new ATOM 0 HB3 LYS A 68 6.986 7.653 7.242 1.00 0.41 H new ATOM 0 HG2 LYS A 68 7.162 6.004 9.083 1.00 1.12 H new ATOM 0 HG3 LYS A 68 8.882 5.850 8.789 1.00 1.12 H new ATOM 0 HD2 LYS A 68 9.155 8.300 9.257 1.00 1.56 H new ATOM 0 HD3 LYS A 68 7.442 8.403 9.615 1.00 1.56 H new ATOM 0 HE2 LYS A 68 9.483 6.698 11.096 1.00 2.37 H new ATOM 0 HE3 LYS A 68 8.760 8.182 11.683 1.00 2.37 H new ATOM 0 HZ1 LYS A 68 7.579 6.424 12.669 1.00 2.82 H new ATOM 0 HZ2 LYS A 68 6.551 7.022 11.458 1.00 2.82 H new ATOM 0 HZ3 LYS A 68 7.413 5.581 11.205 1.00 2.82 H new ATOM 849 N LYS A 69 8.167 6.776 4.164 1.00 0.29 N ATOM 850 CA LYS A 69 7.872 7.337 2.855 1.00 0.32 C ATOM 851 C LYS A 69 7.650 6.225 1.831 1.00 0.24 C ATOM 852 O LYS A 69 7.014 6.442 0.801 1.00 0.24 O ATOM 853 CB LYS A 69 8.980 8.297 2.411 1.00 0.47 C ATOM 854 CG LYS A 69 10.336 7.641 2.235 1.00 0.57 C ATOM 855 CD LYS A 69 11.484 8.653 2.253 1.00 0.45 C ATOM 856 CE LYS A 69 11.386 9.688 1.136 1.00 0.90 C ATOM 857 NZ LYS A 69 10.466 10.811 1.470 1.00 1.36 N ATOM 0 H LYS A 69 9.158 6.752 4.404 1.00 0.29 H new ATOM 0 HA LYS A 69 6.949 7.912 2.926 1.00 0.32 H new ATOM 0 HB2 LYS A 69 8.688 8.761 1.469 1.00 0.47 H new ATOM 0 HB3 LYS A 69 9.068 9.097 3.146 1.00 0.47 H new ATOM 0 HG2 LYS A 69 10.488 6.910 3.029 1.00 0.57 H new ATOM 0 HG3 LYS A 69 10.352 7.095 1.292 1.00 0.57 H new ATOM 0 HD2 LYS A 69 11.494 9.165 3.215 1.00 0.45 H new ATOM 0 HD3 LYS A 69 12.431 8.121 2.165 1.00 0.45 H new ATOM 0 HE2 LYS A 69 12.379 10.087 0.928 1.00 0.90 H new ATOM 0 HE3 LYS A 69 11.041 9.200 0.224 1.00 0.90 H new ATOM 0 HZ1 LYS A 69 10.898 11.712 1.180 1.00 1.36 H new ATOM 0 HZ2 LYS A 69 9.564 10.682 0.968 1.00 1.36 H new ATOM 0 HZ3 LYS A 69 10.293 10.825 2.495 1.00 1.36 H new ATOM 871 N ALA A 70 8.175 5.033 2.116 1.00 0.21 N ATOM 872 CA ALA A 70 7.906 3.867 1.284 1.00 0.19 C ATOM 873 C ALA A 70 6.424 3.517 1.296 1.00 0.16 C ATOM 874 O ALA A 70 5.790 3.442 0.241 1.00 0.17 O ATOM 875 CB ALA A 70 8.737 2.676 1.741 1.00 0.21 C ATOM 0 H ALA A 70 8.785 4.853 2.913 1.00 0.21 H new ATOM 0 HA ALA A 70 8.189 4.114 0.261 1.00 0.19 H new ATOM 0 HB1 ALA A 70 8.521 1.817 1.106 1.00 0.21 H new ATOM 0 HB2 ALA A 70 9.796 2.923 1.669 1.00 0.21 H new ATOM 0 HB3 ALA A 70 8.490 2.435 2.775 1.00 0.21 H new ATOM 881 N LYS A 71 5.868 3.298 2.496 1.00 0.15 N ATOM 882 CA LYS A 71 4.447 3.005 2.642 1.00 0.17 C ATOM 883 C LYS A 71 3.613 4.123 2.019 1.00 0.16 C ATOM 884 O LYS A 71 2.623 3.867 1.335 1.00 0.17 O ATOM 885 CB LYS A 71 4.073 2.789 4.119 1.00 0.29 C ATOM 886 CG LYS A 71 3.581 4.034 4.827 1.00 0.92 C ATOM 887 CD LYS A 71 2.996 3.716 6.193 1.00 1.29 C ATOM 888 CE LYS A 71 2.337 4.938 6.814 1.00 1.99 C ATOM 889 NZ LYS A 71 1.750 4.638 8.145 1.00 2.42 N ATOM 0 H LYS A 71 6.385 3.320 3.375 1.00 0.15 H new ATOM 0 HA LYS A 71 4.230 2.077 2.113 1.00 0.17 H new ATOM 0 HB2 LYS A 71 3.300 2.023 4.177 1.00 0.29 H new ATOM 0 HB3 LYS A 71 4.944 2.404 4.649 1.00 0.29 H new ATOM 0 HG2 LYS A 71 4.406 4.737 4.940 1.00 0.92 H new ATOM 0 HG3 LYS A 71 2.825 4.525 4.214 1.00 0.92 H new ATOM 0 HD2 LYS A 71 2.263 2.914 6.099 1.00 1.29 H new ATOM 0 HD3 LYS A 71 3.784 3.352 6.852 1.00 1.29 H new ATOM 0 HE2 LYS A 71 3.073 5.735 6.914 1.00 1.99 H new ATOM 0 HE3 LYS A 71 1.556 5.307 6.148 1.00 1.99 H new ATOM 0 HZ1 LYS A 71 1.311 5.498 8.533 1.00 2.42 H new ATOM 0 HZ2 LYS A 71 1.029 3.895 8.047 1.00 2.42 H new ATOM 0 HZ3 LYS A 71 2.498 4.311 8.789 1.00 2.42 H new ATOM 903 N ASP A 72 4.039 5.359 2.261 1.00 0.19 N ATOM 904 CA ASP A 72 3.392 6.538 1.695 1.00 0.24 C ATOM 905 C ASP A 72 3.279 6.456 0.174 1.00 0.22 C ATOM 906 O ASP A 72 2.210 6.700 -0.384 1.00 0.23 O ATOM 907 CB ASP A 72 4.167 7.792 2.093 1.00 0.32 C ATOM 908 CG ASP A 72 3.521 9.061 1.586 1.00 1.06 C ATOM 909 OD1 ASP A 72 2.514 9.496 2.178 1.00 0.99 O ATOM 910 OD2 ASP A 72 4.016 9.623 0.584 1.00 2.01 O ATOM 0 H ASP A 72 4.841 5.571 2.854 1.00 0.19 H new ATOM 0 HA ASP A 72 2.379 6.585 2.096 1.00 0.24 H new ATOM 0 HB2 ASP A 72 4.244 7.837 3.179 1.00 0.32 H new ATOM 0 HB3 ASP A 72 5.183 7.725 1.704 1.00 0.32 H new ATOM 915 N SER A 73 4.375 6.101 -0.489 1.00 0.21 N ATOM 916 CA SER A 73 4.403 6.027 -1.946 1.00 0.24 C ATOM 917 C SER A 73 3.382 5.017 -2.475 1.00 0.20 C ATOM 918 O SER A 73 2.639 5.304 -3.416 1.00 0.24 O ATOM 919 CB SER A 73 5.814 5.649 -2.414 1.00 0.30 C ATOM 920 OG SER A 73 5.893 5.566 -3.829 1.00 1.14 O ATOM 0 H SER A 73 5.258 5.859 -0.039 1.00 0.21 H new ATOM 0 HA SER A 73 4.136 7.006 -2.344 1.00 0.24 H new ATOM 0 HB2 SER A 73 6.528 6.389 -2.052 1.00 0.30 H new ATOM 0 HB3 SER A 73 6.098 4.692 -1.977 1.00 0.30 H new ATOM 0 HG SER A 73 6.798 5.802 -4.121 1.00 1.14 H new ATOM 926 N ALA A 74 3.345 3.845 -1.859 1.00 0.16 N ATOM 927 CA ALA A 74 2.453 2.781 -2.304 1.00 0.17 C ATOM 928 C ALA A 74 0.996 3.133 -2.012 1.00 0.16 C ATOM 929 O ALA A 74 0.106 2.876 -2.823 1.00 0.17 O ATOM 930 CB ALA A 74 2.830 1.472 -1.638 1.00 0.18 C ATOM 0 H ALA A 74 3.920 3.605 -1.051 1.00 0.16 H new ATOM 0 HA ALA A 74 2.561 2.669 -3.383 1.00 0.17 H new ATOM 0 HB1 ALA A 74 2.157 0.684 -1.977 1.00 0.18 H new ATOM 0 HB2 ALA A 74 3.855 1.212 -1.901 1.00 0.18 H new ATOM 0 HB3 ALA A 74 2.749 1.577 -0.556 1.00 0.18 H new ATOM 936 N ALA A 75 0.772 3.716 -0.838 1.00 0.18 N ATOM 937 CA ALA A 75 -0.546 4.194 -0.438 1.00 0.21 C ATOM 938 C ALA A 75 -1.149 5.116 -1.500 1.00 0.21 C ATOM 939 O ALA A 75 -2.357 5.108 -1.716 1.00 0.24 O ATOM 940 CB ALA A 75 -0.466 4.911 0.900 1.00 0.26 C ATOM 0 H ALA A 75 1.498 3.870 -0.139 1.00 0.18 H new ATOM 0 HA ALA A 75 -1.199 3.327 -0.336 1.00 0.21 H new ATOM 0 HB1 ALA A 75 -1.458 5.262 1.185 1.00 0.26 H new ATOM 0 HB2 ALA A 75 -0.092 4.224 1.659 1.00 0.26 H new ATOM 0 HB3 ALA A 75 0.210 5.762 0.817 1.00 0.26 H new ATOM 946 N VAL A 76 -0.301 5.892 -2.183 1.00 0.21 N ATOM 947 CA VAL A 76 -0.754 6.800 -3.238 1.00 0.25 C ATOM 948 C VAL A 76 -1.421 6.021 -4.374 1.00 0.20 C ATOM 949 O VAL A 76 -2.424 6.458 -4.938 1.00 0.21 O ATOM 950 CB VAL A 76 0.423 7.630 -3.807 1.00 0.36 C ATOM 951 CG1 VAL A 76 -0.032 8.515 -4.959 1.00 0.77 C ATOM 952 CG2 VAL A 76 1.060 8.474 -2.716 1.00 0.83 C ATOM 0 H VAL A 76 0.706 5.908 -2.022 1.00 0.21 H new ATOM 0 HA VAL A 76 -1.480 7.480 -2.792 1.00 0.25 H new ATOM 0 HB VAL A 76 1.167 6.931 -4.189 1.00 0.36 H new ATOM 0 HG11 VAL A 76 0.817 9.085 -5.337 1.00 0.77 H new ATOM 0 HG12 VAL A 76 -0.436 7.893 -5.758 1.00 0.77 H new ATOM 0 HG13 VAL A 76 -0.803 9.201 -4.608 1.00 0.77 H new ATOM 0 HG21 VAL A 76 1.885 9.050 -3.136 1.00 0.83 H new ATOM 0 HG22 VAL A 76 0.316 9.155 -2.302 1.00 0.83 H new ATOM 0 HG23 VAL A 76 1.436 7.824 -1.926 1.00 0.83 H new ATOM 962 N LEU A 77 -0.875 4.849 -4.672 1.00 0.19 N ATOM 963 CA LEU A 77 -1.391 4.009 -5.741 1.00 0.21 C ATOM 964 C LEU A 77 -2.651 3.299 -5.269 1.00 0.22 C ATOM 965 O LEU A 77 -3.583 3.058 -6.034 1.00 0.28 O ATOM 966 CB LEU A 77 -0.334 2.980 -6.145 1.00 0.26 C ATOM 967 CG LEU A 77 1.028 3.559 -6.534 1.00 0.32 C ATOM 968 CD1 LEU A 77 2.010 2.445 -6.841 1.00 0.39 C ATOM 969 CD2 LEU A 77 0.896 4.487 -7.727 1.00 0.39 C ATOM 0 H LEU A 77 -0.069 4.458 -4.184 1.00 0.19 H new ATOM 0 HA LEU A 77 -1.632 4.630 -6.604 1.00 0.21 H new ATOM 0 HB2 LEU A 77 -0.192 2.285 -5.317 1.00 0.26 H new ATOM 0 HB3 LEU A 77 -0.717 2.401 -6.985 1.00 0.26 H new ATOM 0 HG LEU A 77 1.407 4.135 -5.690 1.00 0.32 H new ATOM 0 HD11 LEU A 77 2.973 2.875 -7.116 1.00 0.39 H new ATOM 0 HD12 LEU A 77 2.132 1.814 -5.960 1.00 0.39 H new ATOM 0 HD13 LEU A 77 1.632 1.844 -7.668 1.00 0.39 H new ATOM 0 HD21 LEU A 77 1.876 4.887 -7.987 1.00 0.39 H new ATOM 0 HD22 LEU A 77 0.494 3.934 -8.576 1.00 0.39 H new ATOM 0 HD23 LEU A 77 0.223 5.308 -7.477 1.00 0.39 H new ATOM 981 N LEU A 78 -2.663 2.990 -3.982 1.00 0.22 N ATOM 982 CA LEU A 78 -3.787 2.333 -3.338 1.00 0.27 C ATOM 983 C LEU A 78 -5.014 3.241 -3.343 1.00 0.27 C ATOM 984 O LEU A 78 -6.140 2.795 -3.566 1.00 0.29 O ATOM 985 CB LEU A 78 -3.394 1.999 -1.908 1.00 0.36 C ATOM 986 CG LEU A 78 -4.439 1.264 -1.084 1.00 0.35 C ATOM 987 CD1 LEU A 78 -4.454 -0.222 -1.426 1.00 0.77 C ATOM 988 CD2 LEU A 78 -4.165 1.500 0.392 1.00 0.81 C ATOM 0 H LEU A 78 -1.887 3.190 -3.351 1.00 0.22 H new ATOM 0 HA LEU A 78 -4.039 1.422 -3.882 1.00 0.27 H new ATOM 0 HB2 LEU A 78 -2.488 1.393 -1.933 1.00 0.36 H new ATOM 0 HB3 LEU A 78 -3.143 2.927 -1.395 1.00 0.36 H new ATOM 0 HG LEU A 78 -5.430 1.652 -1.321 1.00 0.35 H new ATOM 0 HD11 LEU A 78 -5.210 -0.726 -0.824 1.00 0.77 H new ATOM 0 HD12 LEU A 78 -4.688 -0.350 -2.483 1.00 0.77 H new ATOM 0 HD13 LEU A 78 -3.475 -0.654 -1.216 1.00 0.77 H new ATOM 0 HD21 LEU A 78 -4.911 0.976 0.989 1.00 0.81 H new ATOM 0 HD22 LEU A 78 -3.172 1.126 0.642 1.00 0.81 H new ATOM 0 HD23 LEU A 78 -4.215 2.568 0.605 1.00 0.81 H new ATOM 1000 N LEU A 79 -4.777 4.520 -3.086 1.00 0.30 N ATOM 1001 CA LEU A 79 -5.833 5.523 -3.120 1.00 0.38 C ATOM 1002 C LEU A 79 -6.449 5.622 -4.510 1.00 0.34 C ATOM 1003 O LEU A 79 -7.612 5.995 -4.657 1.00 0.37 O ATOM 1004 CB LEU A 79 -5.287 6.882 -2.683 1.00 0.48 C ATOM 1005 CG LEU A 79 -5.480 7.226 -1.202 1.00 0.68 C ATOM 1006 CD1 LEU A 79 -4.914 6.135 -0.303 1.00 1.61 C ATOM 1007 CD2 LEU A 79 -4.826 8.561 -0.887 1.00 1.08 C ATOM 0 H LEU A 79 -3.856 4.890 -2.850 1.00 0.30 H new ATOM 0 HA LEU A 79 -6.615 5.217 -2.425 1.00 0.38 H new ATOM 0 HB2 LEU A 79 -4.221 6.916 -2.910 1.00 0.48 H new ATOM 0 HB3 LEU A 79 -5.765 7.656 -3.283 1.00 0.48 H new ATOM 0 HG LEU A 79 -6.550 7.298 -1.008 1.00 0.68 H new ATOM 0 HD11 LEU A 79 -5.066 6.408 0.741 1.00 1.61 H new ATOM 0 HD12 LEU A 79 -5.423 5.193 -0.509 1.00 1.61 H new ATOM 0 HD13 LEU A 79 -3.847 6.021 -0.496 1.00 1.61 H new ATOM 0 HD21 LEU A 79 -4.969 8.796 0.168 1.00 1.08 H new ATOM 0 HD22 LEU A 79 -3.760 8.504 -1.105 1.00 1.08 H new ATOM 0 HD23 LEU A 79 -5.280 9.342 -1.498 1.00 1.08 H new ATOM 1019 N GLU A 80 -5.671 5.265 -5.525 1.00 0.30 N ATOM 1020 CA GLU A 80 -6.163 5.257 -6.894 1.00 0.33 C ATOM 1021 C GLU A 80 -7.079 4.058 -7.114 1.00 0.27 C ATOM 1022 O GLU A 80 -8.069 4.136 -7.841 1.00 0.30 O ATOM 1023 CB GLU A 80 -4.998 5.210 -7.879 1.00 0.43 C ATOM 1024 CG GLU A 80 -4.052 6.393 -7.770 1.00 0.80 C ATOM 1025 CD GLU A 80 -3.013 6.406 -8.872 1.00 1.46 C ATOM 1026 OE1 GLU A 80 -1.983 5.715 -8.740 1.00 2.13 O ATOM 1027 OE2 GLU A 80 -3.229 7.106 -9.887 1.00 1.86 O ATOM 0 H GLU A 80 -4.698 4.978 -5.424 1.00 0.30 H new ATOM 0 HA GLU A 80 -6.728 6.173 -7.065 1.00 0.33 H new ATOM 0 HB2 GLU A 80 -4.435 4.291 -7.717 1.00 0.43 H new ATOM 0 HB3 GLU A 80 -5.394 5.166 -8.893 1.00 0.43 H new ATOM 0 HG2 GLU A 80 -4.627 7.319 -7.805 1.00 0.80 H new ATOM 0 HG3 GLU A 80 -3.551 6.366 -6.802 1.00 0.80 H new ATOM 1034 N LEU A 81 -6.735 2.955 -6.466 1.00 0.23 N ATOM 1035 CA LEU A 81 -7.532 1.738 -6.504 1.00 0.24 C ATOM 1036 C LEU A 81 -8.867 1.986 -5.805 1.00 0.25 C ATOM 1037 O LEU A 81 -9.932 1.632 -6.314 1.00 0.32 O ATOM 1038 CB LEU A 81 -6.751 0.616 -5.810 1.00 0.31 C ATOM 1039 CG LEU A 81 -7.253 -0.814 -6.032 1.00 0.41 C ATOM 1040 CD1 LEU A 81 -6.162 -1.803 -5.659 1.00 1.08 C ATOM 1041 CD2 LEU A 81 -8.504 -1.102 -5.212 1.00 1.17 C ATOM 0 H LEU A 81 -5.892 2.879 -5.897 1.00 0.23 H new ATOM 0 HA LEU A 81 -7.733 1.444 -7.534 1.00 0.24 H new ATOM 0 HB2 LEU A 81 -5.714 0.668 -6.143 1.00 0.31 H new ATOM 0 HB3 LEU A 81 -6.752 0.814 -4.738 1.00 0.31 H new ATOM 0 HG LEU A 81 -7.508 -0.920 -7.086 1.00 0.41 H new ATOM 0 HD11 LEU A 81 -6.522 -2.819 -5.818 1.00 1.08 H new ATOM 0 HD12 LEU A 81 -5.284 -1.628 -6.281 1.00 1.08 H new ATOM 0 HD13 LEU A 81 -5.896 -1.672 -4.610 1.00 1.08 H new ATOM 0 HD21 LEU A 81 -8.831 -2.125 -5.395 1.00 1.17 H new ATOM 0 HD22 LEU A 81 -8.281 -0.976 -4.152 1.00 1.17 H new ATOM 0 HD23 LEU A 81 -9.296 -0.411 -5.501 1.00 1.17 H new ATOM 1053 N LEU A 82 -8.788 2.611 -4.637 1.00 0.28 N ATOM 1054 CA LEU A 82 -9.955 2.964 -3.843 1.00 0.41 C ATOM 1055 C LEU A 82 -10.765 4.089 -4.486 1.00 0.46 C ATOM 1056 O LEU A 82 -11.870 4.399 -4.050 1.00 0.63 O ATOM 1057 CB LEU A 82 -9.503 3.360 -2.439 1.00 0.50 C ATOM 1058 CG LEU A 82 -9.479 2.225 -1.409 1.00 0.59 C ATOM 1059 CD1 LEU A 82 -8.946 0.929 -2.005 1.00 0.86 C ATOM 1060 CD2 LEU A 82 -8.647 2.626 -0.201 1.00 1.15 C ATOM 0 H LEU A 82 -7.904 2.889 -4.212 1.00 0.28 H new ATOM 0 HA LEU A 82 -10.611 2.095 -3.789 1.00 0.41 H new ATOM 0 HB2 LEU A 82 -8.503 3.788 -2.505 1.00 0.50 H new ATOM 0 HB3 LEU A 82 -10.163 4.146 -2.072 1.00 0.50 H new ATOM 0 HG LEU A 82 -10.507 2.046 -1.095 1.00 0.59 H new ATOM 0 HD11 LEU A 82 -8.946 0.151 -1.242 1.00 0.86 H new ATOM 0 HD12 LEU A 82 -9.581 0.622 -2.836 1.00 0.86 H new ATOM 0 HD13 LEU A 82 -7.929 1.085 -2.364 1.00 0.86 H new ATOM 0 HD21 LEU A 82 -8.639 1.810 0.522 1.00 1.15 H new ATOM 0 HD22 LEU A 82 -7.626 2.841 -0.517 1.00 1.15 H new ATOM 0 HD23 LEU A 82 -9.079 3.515 0.259 1.00 1.15 H new ATOM 1072 N ASN A 83 -10.208 4.700 -5.518 1.00 0.45 N ATOM 1073 CA ASN A 83 -10.928 5.712 -6.282 1.00 0.55 C ATOM 1074 C ASN A 83 -11.755 5.034 -7.371 1.00 0.53 C ATOM 1075 O ASN A 83 -12.585 5.656 -8.034 1.00 0.59 O ATOM 1076 CB ASN A 83 -9.943 6.714 -6.895 1.00 0.67 C ATOM 1077 CG ASN A 83 -10.621 7.801 -7.711 1.00 0.85 C ATOM 1078 OD1 ASN A 83 -10.783 7.676 -8.924 1.00 1.37 O ATOM 1079 ND2 ASN A 83 -11.016 8.877 -7.052 1.00 1.46 N ATOM 0 H ASN A 83 -9.261 4.515 -5.848 1.00 0.45 H new ATOM 0 HA ASN A 83 -11.598 6.258 -5.618 1.00 0.55 H new ATOM 0 HB2 ASN A 83 -9.363 7.177 -6.097 1.00 0.67 H new ATOM 0 HB3 ASN A 83 -9.239 6.178 -7.531 1.00 0.67 H new ATOM 0 HD21 ASN A 83 -11.473 9.641 -7.550 1.00 1.46 H new ATOM 0 HD22 ASN A 83 -10.864 8.943 -6.046 1.00 1.46 H new ATOM 1086 N LYS A 84 -11.545 3.736 -7.512 1.00 0.50 N ATOM 1087 CA LYS A 84 -12.213 2.954 -8.535 1.00 0.58 C ATOM 1088 C LYS A 84 -13.163 1.957 -7.887 1.00 1.18 C ATOM 1089 O LYS A 84 -13.198 0.778 -8.247 1.00 1.86 O ATOM 1090 CB LYS A 84 -11.182 2.230 -9.399 1.00 1.18 C ATOM 1091 CG LYS A 84 -10.299 3.175 -10.191 1.00 1.90 C ATOM 1092 CD LYS A 84 -9.082 2.460 -10.754 1.00 2.86 C ATOM 1093 CE LYS A 84 -8.216 3.395 -11.583 1.00 3.49 C ATOM 1094 NZ LYS A 84 -7.606 4.469 -10.757 1.00 4.17 N ATOM 0 H LYS A 84 -10.909 3.198 -6.923 1.00 0.50 H new ATOM 0 HA LYS A 84 -12.791 3.621 -9.174 1.00 0.58 H new ATOM 0 HB2 LYS A 84 -10.556 1.607 -8.761 1.00 1.18 H new ATOM 0 HB3 LYS A 84 -11.699 1.562 -10.088 1.00 1.18 H new ATOM 0 HG2 LYS A 84 -10.874 3.614 -11.006 1.00 1.90 H new ATOM 0 HG3 LYS A 84 -9.976 3.996 -9.550 1.00 1.90 H new ATOM 0 HD2 LYS A 84 -8.492 2.046 -9.936 1.00 2.86 H new ATOM 0 HD3 LYS A 84 -9.405 1.621 -11.370 1.00 2.86 H new ATOM 0 HE2 LYS A 84 -7.428 2.822 -12.071 1.00 3.49 H new ATOM 0 HE3 LYS A 84 -8.819 3.843 -12.372 1.00 3.49 H new ATOM 0 HZ1 LYS A 84 -8.008 5.388 -11.031 1.00 4.17 H new ATOM 0 HZ2 LYS A 84 -7.805 4.289 -9.752 1.00 4.17 H new ATOM 0 HZ3 LYS A 84 -6.577 4.482 -10.909 1.00 4.17 H new ATOM 1108 N THR A 85 -13.912 2.436 -6.910 1.00 1.78 N ATOM 1109 CA THR A 85 -14.855 1.602 -6.190 1.00 2.69 C ATOM 1110 C THR A 85 -16.278 1.877 -6.667 1.00 3.28 C ATOM 1111 O THR A 85 -16.757 1.150 -7.561 1.00 3.79 O ATOM 1112 CB THR A 85 -14.751 1.830 -4.667 1.00 3.20 C ATOM 1113 OG1 THR A 85 -14.854 3.230 -4.369 1.00 3.79 O ATOM 1114 CG2 THR A 85 -13.434 1.289 -4.126 1.00 2.93 C ATOM 1115 OXT THR A 85 -16.902 2.845 -6.174 1.00 3.62 O ATOM 0 H THR A 85 -13.884 3.406 -6.596 1.00 1.78 H new ATOM 0 HA THR A 85 -14.607 0.561 -6.395 1.00 2.69 H new ATOM 0 HB THR A 85 -15.571 1.296 -4.188 1.00 3.20 H new ATOM 0 HG1 THR A 85 -15.584 3.623 -4.891 1.00 3.79 H new ATOM 0 HG21 THR A 85 -13.384 1.461 -3.051 1.00 2.93 H new ATOM 0 HG22 THR A 85 -13.371 0.219 -4.325 1.00 2.93 H new ATOM 0 HG23 THR A 85 -12.603 1.799 -4.614 1.00 2.93 H new TER 1123 THR A 85