USER MOD reduce.3.24.130724 H: found=0, std=0, add=563, rem=0, adj=17 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+ -137:sc=-0.00728 (180deg=-0.138) USER MOD Set 1.2: A 85 THR OG1 : rot 45:sc= 0.519 USER MOD Single : A 15 ASN : amide:sc= -0.21 K(o=-0.21,f=-5.2!) USER MOD Single : A 18 CYS SG : rot -130:sc= -0.464 USER MOD Single : A 22 ASN : amide:sc= -0.317 K(o=-0.32,f=-1.1) USER MOD Single : A 25 MET CE :methyl -103:sc= -0.376 (180deg=-1.83!) 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 172:sc= 1.22 USER MOD Single : A 32 LYS NZ :NH3+ 162:sc= -0.0592 (180deg=-0.331) USER MOD Single : A 38 HIS : no HD1:sc= -0.183 K(o=-0.18,f=-1) USER MOD Single : A 40 LYS NZ :NH3+ -167:sc= -0.0164 (180deg=-0.171) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.287 K(o=-0.29,f=-1.3) USER MOD Single : A 50 THR OG1 : rot -55:sc= 0.678 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 1.01 USER MOD Single : A 59 CYS SG : rot 30:sc= 0.151 USER MOD Single : A 64 MET CE :methyl -135:sc= -0.311 (180deg=-1.82!) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 SER OG : rot 93:sc= 0.725 USER MOD Single : A 83 ASN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 15 -6.249 4.952 5.540 1.00 0.92 N ATOM 2 CA ASN A 15 -7.175 4.096 6.319 1.00 0.85 C ATOM 3 C ASN A 15 -8.569 4.710 6.386 1.00 0.80 C ATOM 4 O ASN A 15 -9.542 4.018 6.673 1.00 0.75 O ATOM 5 CB ASN A 15 -6.632 3.855 7.738 1.00 0.93 C ATOM 6 CG ASN A 15 -6.209 5.131 8.446 1.00 1.63 C ATOM 7 OD1 ASN A 15 -6.720 6.214 8.169 1.00 2.49 O ATOM 8 ND2 ASN A 15 -5.272 5.009 9.374 1.00 1.95 N ATOM 0 HA ASN A 15 -7.249 3.137 5.806 1.00 0.85 H new ATOM 0 HB2 ASN A 15 -7.397 3.355 8.332 1.00 0.93 H new ATOM 0 HB3 ASN A 15 -5.779 3.179 7.683 1.00 0.93 H new ATOM 0 HD21 ASN A 15 -4.951 5.831 9.886 1.00 1.95 H new ATOM 0 HD22 ASN A 15 -4.871 4.093 9.577 1.00 1.95 H new ATOM 17 N ASP A 16 -8.669 6.001 6.097 1.00 0.85 N ATOM 18 CA ASP A 16 -9.915 6.741 6.265 1.00 0.87 C ATOM 19 C ASP A 16 -10.921 6.406 5.163 1.00 0.75 C ATOM 20 O ASP A 16 -12.109 6.240 5.441 1.00 0.74 O ATOM 21 CB ASP A 16 -9.630 8.250 6.304 1.00 1.00 C ATOM 22 CG ASP A 16 -8.855 8.745 5.096 1.00 1.63 C ATOM 23 OD1 ASP A 16 -7.929 8.037 4.642 1.00 2.46 O ATOM 24 OD2 ASP A 16 -9.167 9.844 4.594 1.00 1.81 O ATOM 0 H ASP A 16 -7.895 6.562 5.742 1.00 0.85 H new ATOM 0 HA ASP A 16 -10.362 6.441 7.213 1.00 0.87 H new ATOM 0 HB2 ASP A 16 -10.575 8.790 6.367 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -9.068 8.484 7.208 1.00 1.00 H new ATOM 29 N ILE A 17 -10.453 6.304 3.922 1.00 0.70 N ATOM 30 CA ILE A 17 -11.321 5.879 2.826 1.00 0.64 C ATOM 31 C ILE A 17 -11.780 4.445 3.055 1.00 0.57 C ATOM 32 O ILE A 17 -12.944 4.107 2.840 1.00 0.57 O ATOM 33 CB ILE A 17 -10.633 5.983 1.439 1.00 0.65 C ATOM 34 CG1 ILE A 17 -10.457 7.445 1.030 1.00 0.74 C ATOM 35 CG2 ILE A 17 -11.435 5.243 0.374 1.00 0.65 C ATOM 36 CD1 ILE A 17 -9.382 8.166 1.798 1.00 0.80 C ATOM 0 H ILE A 17 -9.491 6.507 3.651 1.00 0.70 H new ATOM 0 HA ILE A 17 -12.175 6.556 2.818 1.00 0.64 H new ATOM 0 HB ILE A 17 -9.651 5.518 1.522 1.00 0.65 H new ATOM 0 HG12 ILE A 17 -10.222 7.489 -0.034 1.00 0.74 H new ATOM 0 HG13 ILE A 17 -11.403 7.968 1.170 1.00 0.74 H new ATOM 0 HG21 ILE A 17 -10.931 5.332 -0.588 1.00 0.65 H new ATOM 0 HG22 ILE A 17 -11.516 4.190 0.645 1.00 0.65 H new ATOM 0 HG23 ILE A 17 -12.432 5.677 0.302 1.00 0.65 H new ATOM 0 HD11 ILE A 17 -9.317 9.197 1.452 1.00 0.80 H new ATOM 0 HD12 ILE A 17 -9.624 8.155 2.861 1.00 0.80 H new ATOM 0 HD13 ILE A 17 -8.425 7.669 1.639 1.00 0.80 H new ATOM 48 N CYS A 18 -10.861 3.623 3.540 1.00 0.55 N ATOM 49 CA CYS A 18 -11.145 2.220 3.809 1.00 0.51 C ATOM 50 C CYS A 18 -12.180 2.103 4.914 1.00 0.53 C ATOM 51 O CYS A 18 -13.123 1.320 4.829 1.00 0.51 O ATOM 52 CB CYS A 18 -9.856 1.498 4.214 1.00 0.52 C ATOM 53 SG CYS A 18 -8.544 1.586 2.976 1.00 1.35 S ATOM 0 H CYS A 18 -9.905 3.906 3.757 1.00 0.55 H new ATOM 0 HA CYS A 18 -11.542 1.756 2.906 1.00 0.51 H new ATOM 0 HB2 CYS A 18 -9.490 1.926 5.147 1.00 0.52 H new ATOM 0 HB3 CYS A 18 -10.085 0.451 4.412 1.00 0.52 H new ATOM 0 HG CYS A 18 -8.075 0.394 2.755 1.00 1.35 H new ATOM 59 N LEU A 19 -12.001 2.925 5.932 1.00 0.58 N ATOM 60 CA LEU A 19 -12.879 2.939 7.088 1.00 0.63 C ATOM 61 C LEU A 19 -14.284 3.350 6.685 1.00 0.63 C ATOM 62 O LEU A 19 -15.272 2.747 7.103 1.00 0.63 O ATOM 63 CB LEU A 19 -12.335 3.921 8.110 1.00 0.72 C ATOM 64 CG LEU A 19 -13.001 3.892 9.488 1.00 0.83 C ATOM 65 CD1 LEU A 19 -12.843 2.524 10.136 1.00 1.14 C ATOM 66 CD2 LEU A 19 -12.406 4.971 10.376 1.00 1.16 C ATOM 0 H LEU A 19 -11.241 3.603 5.981 1.00 0.58 H new ATOM 0 HA LEU A 19 -12.921 1.938 7.517 1.00 0.63 H new ATOM 0 HB2 LEU A 19 -11.270 3.728 8.239 1.00 0.72 H new ATOM 0 HB3 LEU A 19 -12.430 4.928 7.704 1.00 0.72 H new ATOM 0 HG LEU A 19 -14.066 4.086 9.362 1.00 0.83 H new ATOM 0 HD11 LEU A 19 -13.324 2.527 11.114 1.00 1.14 H new ATOM 0 HD12 LEU A 19 -13.308 1.767 9.505 1.00 1.14 H new ATOM 0 HD13 LEU A 19 -11.783 2.297 10.253 1.00 1.14 H new ATOM 0 HD21 LEU A 19 -12.886 4.943 11.354 1.00 1.16 H new ATOM 0 HD22 LEU A 19 -11.336 4.798 10.492 1.00 1.16 H new ATOM 0 HD23 LEU A 19 -12.568 5.948 9.920 1.00 1.16 H new ATOM 78 N ARG A 20 -14.358 4.392 5.873 1.00 0.64 N ATOM 79 CA ARG A 20 -15.634 4.915 5.403 1.00 0.65 C ATOM 80 C ARG A 20 -16.345 3.905 4.513 1.00 0.58 C ATOM 81 O ARG A 20 -17.570 3.797 4.537 1.00 0.60 O ATOM 82 CB ARG A 20 -15.412 6.215 4.634 1.00 0.69 C ATOM 83 CG ARG A 20 -16.692 6.978 4.339 1.00 0.82 C ATOM 84 CD ARG A 20 -16.419 8.196 3.475 1.00 1.37 C ATOM 85 NE ARG A 20 -15.405 9.067 4.064 1.00 2.06 N ATOM 86 CZ ARG A 20 -14.864 10.112 3.442 1.00 2.90 C ATOM 87 NH1 ARG A 20 -15.264 10.451 2.221 1.00 3.23 N ATOM 88 NH2 ARG A 20 -13.924 10.822 4.045 1.00 3.84 N ATOM 0 H ARG A 20 -13.544 4.897 5.523 1.00 0.64 H new ATOM 0 HA ARG A 20 -16.263 5.109 6.272 1.00 0.65 H new ATOM 0 HB2 ARG A 20 -14.742 6.856 5.207 1.00 0.69 H new ATOM 0 HB3 ARG A 20 -14.910 5.989 3.693 1.00 0.69 H new ATOM 0 HG2 ARG A 20 -17.401 6.322 3.834 1.00 0.82 H new ATOM 0 HG3 ARG A 20 -17.157 7.289 5.275 1.00 0.82 H new ATOM 0 HD2 ARG A 20 -16.091 7.874 2.487 1.00 1.37 H new ATOM 0 HD3 ARG A 20 -17.343 8.757 3.337 1.00 1.37 H new ATOM 0 HE ARG A 20 -15.091 8.861 5.013 1.00 2.06 H new ATOM 0 HH11 ARG A 20 -15.991 9.909 1.754 1.00 3.23 H new ATOM 0 HH12 ARG A 20 -14.844 11.253 1.751 1.00 3.23 H new ATOM 0 HH21 ARG A 20 -13.616 10.568 4.984 1.00 3.84 H new ATOM 0 HH22 ARG A 20 -13.507 11.623 3.571 1.00 3.84 H new ATOM 102 N LYS A 21 -15.570 3.160 3.734 1.00 0.51 N ATOM 103 CA LYS A 21 -16.114 2.141 2.844 1.00 0.46 C ATOM 104 C LYS A 21 -16.526 0.894 3.621 1.00 0.45 C ATOM 105 O LYS A 21 -16.918 -0.115 3.034 1.00 0.44 O ATOM 106 CB LYS A 21 -15.083 1.773 1.780 1.00 0.41 C ATOM 107 CG LYS A 21 -14.969 2.805 0.676 1.00 0.52 C ATOM 108 CD LYS A 21 -16.275 2.931 -0.085 1.00 0.72 C ATOM 109 CE LYS A 21 -16.465 1.804 -1.089 1.00 0.72 C ATOM 110 NZ LYS A 21 -15.540 1.929 -2.246 1.00 1.10 N ATOM 0 H LYS A 21 -14.554 3.244 3.701 1.00 0.51 H new ATOM 0 HA LYS A 21 -17.002 2.551 2.362 1.00 0.46 H new ATOM 0 HB2 LYS A 21 -14.109 1.649 2.254 1.00 0.41 H new ATOM 0 HB3 LYS A 21 -15.349 0.811 1.343 1.00 0.41 H new ATOM 0 HG2 LYS A 21 -14.697 3.771 1.102 1.00 0.52 H new ATOM 0 HG3 LYS A 21 -14.170 2.523 -0.010 1.00 0.52 H new ATOM 0 HD2 LYS A 21 -17.106 2.931 0.620 1.00 0.72 H new ATOM 0 HD3 LYS A 21 -16.299 3.888 -0.606 1.00 0.72 H new ATOM 0 HE2 LYS A 21 -16.301 0.846 -0.595 1.00 0.72 H new ATOM 0 HE3 LYS A 21 -17.495 1.806 -1.446 1.00 0.72 H new ATOM 0 HZ1 LYS A 21 -16.056 1.727 -3.126 1.00 1.10 H new ATOM 0 HZ2 LYS A 21 -15.158 2.896 -2.282 1.00 1.10 H new ATOM 0 HZ3 LYS A 21 -14.758 1.251 -2.140 1.00 1.10 H new ATOM 124 N ASN A 22 -16.402 0.982 4.941 1.00 0.48 N ATOM 125 CA ASN A 22 -16.773 -0.094 5.856 1.00 0.50 C ATOM 126 C ASN A 22 -15.859 -1.298 5.654 1.00 0.42 C ATOM 127 O ASN A 22 -16.290 -2.452 5.686 1.00 0.49 O ATOM 128 CB ASN A 22 -18.246 -0.487 5.680 1.00 0.59 C ATOM 129 CG ASN A 22 -18.737 -1.424 6.770 1.00 1.08 C ATOM 130 OD1 ASN A 22 -18.292 -1.354 7.918 1.00 1.55 O ATOM 131 ND2 ASN A 22 -19.654 -2.310 6.418 1.00 1.92 N ATOM 0 H ASN A 22 -16.038 1.810 5.412 1.00 0.48 H new ATOM 0 HA ASN A 22 -16.649 0.267 6.877 1.00 0.50 H new ATOM 0 HB2 ASN A 22 -18.860 0.414 5.677 1.00 0.59 H new ATOM 0 HB3 ASN A 22 -18.377 -0.965 4.709 1.00 0.59 H new ATOM 0 HD21 ASN A 22 -20.019 -2.968 7.107 1.00 1.92 H new ATOM 0 HD22 ASN A 22 -19.996 -2.335 5.458 1.00 1.92 H new ATOM 138 N TRP A 23 -14.590 -1.014 5.425 1.00 0.35 N ATOM 139 CA TRP A 23 -13.583 -2.049 5.315 1.00 0.29 C ATOM 140 C TRP A 23 -12.758 -2.090 6.592 1.00 0.34 C ATOM 141 O TRP A 23 -12.699 -1.102 7.327 1.00 0.40 O ATOM 142 CB TRP A 23 -12.650 -1.781 4.130 1.00 0.26 C ATOM 143 CG TRP A 23 -13.320 -1.759 2.789 1.00 0.24 C ATOM 144 CD1 TRP A 23 -14.443 -2.432 2.403 1.00 0.25 C ATOM 145 CD2 TRP A 23 -12.872 -1.035 1.643 1.00 0.24 C ATOM 146 NE1 TRP A 23 -14.723 -2.160 1.081 1.00 0.25 N ATOM 147 CE2 TRP A 23 -13.768 -1.306 0.594 1.00 0.25 C ATOM 148 CE3 TRP A 23 -11.798 -0.180 1.408 1.00 0.27 C ATOM 149 CZ2 TRP A 23 -13.613 -0.748 -0.674 1.00 0.29 C ATOM 150 CZ3 TRP A 23 -11.647 0.372 0.157 1.00 0.31 C ATOM 151 CH2 TRP A 23 -12.548 0.085 -0.873 1.00 0.31 C ATOM 0 H TRP A 23 -14.232 -0.066 5.311 1.00 0.35 H new ATOM 0 HA TRP A 23 -14.087 -3.003 5.158 1.00 0.29 H new ATOM 0 HB2 TRP A 23 -12.153 -0.824 4.287 1.00 0.26 H new ATOM 0 HB3 TRP A 23 -11.873 -2.545 4.119 1.00 0.26 H new ATOM 0 HD1 TRP A 23 -15.026 -3.081 3.039 1.00 0.25 H new ATOM 0 HE1 TRP A 23 -15.511 -2.533 0.552 1.00 0.25 H new ATOM 0 HE3 TRP A 23 -11.095 0.046 2.196 1.00 0.27 H new ATOM 0 HZ2 TRP A 23 -14.309 -0.966 -1.470 1.00 0.29 H new ATOM 0 HZ3 TRP A 23 -10.818 1.038 -0.033 1.00 0.31 H new ATOM 0 HH2 TRP A 23 -12.399 0.531 -1.845 1.00 0.31 H new ATOM 162 N PRO A 24 -12.127 -3.233 6.888 1.00 0.34 N ATOM 163 CA PRO A 24 -11.169 -3.336 7.988 1.00 0.40 C ATOM 164 C PRO A 24 -9.867 -2.616 7.650 1.00 0.39 C ATOM 165 O PRO A 24 -9.769 -1.946 6.618 1.00 0.41 O ATOM 166 CB PRO A 24 -10.939 -4.840 8.124 1.00 0.43 C ATOM 167 CG PRO A 24 -11.224 -5.384 6.770 1.00 0.44 C ATOM 168 CD PRO A 24 -12.304 -4.514 6.185 1.00 0.34 C ATOM 0 HA PRO A 24 -11.532 -2.876 8.907 1.00 0.40 H new ATOM 0 HB2 PRO A 24 -9.917 -5.059 8.433 1.00 0.43 H new ATOM 0 HB3 PRO A 24 -11.599 -5.276 8.874 1.00 0.43 H new ATOM 0 HG2 PRO A 24 -10.330 -5.366 6.147 1.00 0.44 H new ATOM 0 HG3 PRO A 24 -11.550 -6.422 6.829 1.00 0.44 H new ATOM 0 HD2 PRO A 24 -12.189 -4.400 5.107 1.00 0.34 H new ATOM 0 HD3 PRO A 24 -13.295 -4.933 6.357 1.00 0.34 H new ATOM 176 N MET A 25 -8.860 -2.753 8.497 1.00 0.47 N ATOM 177 CA MET A 25 -7.592 -2.096 8.266 1.00 0.47 C ATOM 178 C MET A 25 -6.813 -2.810 7.169 1.00 0.38 C ATOM 179 O MET A 25 -6.865 -4.037 7.058 1.00 0.44 O ATOM 180 CB MET A 25 -6.796 -2.067 9.562 1.00 0.61 C ATOM 181 CG MET A 25 -7.519 -1.352 10.691 1.00 0.70 C ATOM 182 SD MET A 25 -7.622 0.440 10.455 1.00 0.90 S ATOM 183 CE MET A 25 -9.157 0.620 9.541 1.00 1.00 C ATOM 0 H MET A 25 -8.900 -3.313 9.348 1.00 0.47 H new ATOM 0 HA MET A 25 -7.771 -1.073 7.936 1.00 0.47 H new ATOM 0 HB2 MET A 25 -6.577 -3.090 9.869 1.00 0.61 H new ATOM 0 HB3 MET A 25 -5.840 -1.576 9.383 1.00 0.61 H new ATOM 0 HG2 MET A 25 -8.527 -1.758 10.782 1.00 0.70 H new ATOM 0 HG3 MET A 25 -7.006 -1.559 11.630 1.00 0.70 H new ATOM 0 HE1 MET A 25 -8.935 0.801 8.489 1.00 1.00 H new ATOM 0 HE2 MET A 25 -9.746 -0.292 9.636 1.00 1.00 H new ATOM 0 HE3 MET A 25 -9.723 1.461 9.942 1.00 1.00 H new ATOM 193 N PRO A 26 -6.098 -2.048 6.325 1.00 0.32 N ATOM 194 CA PRO A 26 -5.350 -2.604 5.200 1.00 0.25 C ATOM 195 C PRO A 26 -4.051 -3.280 5.628 1.00 0.23 C ATOM 196 O PRO A 26 -3.568 -3.091 6.746 1.00 0.27 O ATOM 197 CB PRO A 26 -5.026 -1.383 4.329 1.00 0.30 C ATOM 198 CG PRO A 26 -5.726 -0.220 4.955 1.00 0.46 C ATOM 199 CD PRO A 26 -5.956 -0.588 6.390 1.00 0.44 C ATOM 0 HA PRO A 26 -5.929 -3.375 4.692 1.00 0.25 H new ATOM 0 HB2 PRO A 26 -3.950 -1.211 4.286 1.00 0.30 H new ATOM 0 HB3 PRO A 26 -5.366 -1.535 3.305 1.00 0.30 H new ATOM 0 HG2 PRO A 26 -5.122 0.684 4.878 1.00 0.46 H new ATOM 0 HG3 PRO A 26 -6.670 -0.017 4.450 1.00 0.46 H new ATOM 0 HD2 PRO A 26 -5.121 -0.289 7.024 1.00 0.44 H new ATOM 0 HD3 PRO A 26 -6.849 -0.111 6.793 1.00 0.44 H new ATOM 207 N SER A 27 -3.491 -4.054 4.715 1.00 0.20 N ATOM 208 CA SER A 27 -2.227 -4.732 4.943 1.00 0.20 C ATOM 209 C SER A 27 -1.071 -3.792 4.648 1.00 0.17 C ATOM 210 O SER A 27 -1.121 -3.023 3.686 1.00 0.17 O ATOM 211 CB SER A 27 -2.124 -5.960 4.044 1.00 0.25 C ATOM 212 OG SER A 27 -0.902 -6.652 4.240 1.00 0.30 O ATOM 0 H SER A 27 -3.899 -4.230 3.797 1.00 0.20 H new ATOM 0 HA SER A 27 -2.181 -5.043 5.987 1.00 0.20 H new ATOM 0 HB2 SER A 27 -2.959 -6.631 4.247 1.00 0.25 H new ATOM 0 HB3 SER A 27 -2.206 -5.655 3.001 1.00 0.25 H new ATOM 0 HG SER A 27 -0.870 -7.434 3.650 1.00 0.30 H new ATOM 218 N TYR A 28 -0.026 -3.883 5.453 1.00 0.17 N ATOM 219 CA TYR A 28 1.149 -3.046 5.283 1.00 0.17 C ATOM 220 C TYR A 28 2.387 -3.840 5.683 1.00 0.20 C ATOM 221 O TYR A 28 2.579 -4.142 6.861 1.00 0.25 O ATOM 222 CB TYR A 28 1.054 -1.765 6.123 1.00 0.20 C ATOM 223 CG TYR A 28 0.105 -0.721 5.567 1.00 0.19 C ATOM 224 CD1 TYR A 28 0.542 0.227 4.645 1.00 0.22 C ATOM 225 CD2 TYR A 28 -1.225 -0.680 5.964 1.00 0.20 C ATOM 226 CE1 TYR A 28 -0.315 1.183 4.140 1.00 0.25 C ATOM 227 CE2 TYR A 28 -2.090 0.274 5.462 1.00 0.23 C ATOM 228 CZ TYR A 28 -1.631 1.202 4.551 1.00 0.25 C ATOM 229 OH TYR A 28 -2.493 2.151 4.050 1.00 0.30 O ATOM 0 H TYR A 28 0.032 -4.534 6.237 1.00 0.17 H new ATOM 0 HA TYR A 28 1.215 -2.749 4.236 1.00 0.17 H new ATOM 0 HB2 TYR A 28 0.734 -2.029 7.131 1.00 0.20 H new ATOM 0 HB3 TYR A 28 2.048 -1.326 6.208 1.00 0.20 H new ATOM 0 HD1 TYR A 28 1.572 0.213 4.319 1.00 0.22 H new ATOM 0 HD2 TYR A 28 -1.589 -1.405 6.677 1.00 0.20 H new ATOM 0 HE1 TYR A 28 0.043 1.912 3.427 1.00 0.25 H new ATOM 0 HE2 TYR A 28 -3.121 0.293 5.782 1.00 0.23 H new ATOM 0 HH TYR A 28 -3.383 2.024 4.441 1.00 0.30 H new ATOM 239 N ARG A 29 3.217 -4.192 4.704 1.00 0.23 N ATOM 240 CA ARG A 29 4.410 -4.986 4.957 1.00 0.33 C ATOM 241 C ARG A 29 5.419 -4.803 3.829 1.00 0.24 C ATOM 242 O ARG A 29 5.076 -4.946 2.654 1.00 0.22 O ATOM 243 CB ARG A 29 4.041 -6.461 5.074 1.00 0.50 C ATOM 244 CG ARG A 29 5.217 -7.357 5.417 1.00 1.34 C ATOM 245 CD ARG A 29 4.852 -8.824 5.286 1.00 1.55 C ATOM 246 NE ARG A 29 3.690 -9.181 6.100 1.00 2.13 N ATOM 247 CZ ARG A 29 3.349 -10.431 6.395 1.00 2.75 C ATOM 248 NH1 ARG A 29 4.098 -11.445 5.978 1.00 2.84 N ATOM 249 NH2 ARG A 29 2.259 -10.666 7.116 1.00 3.69 N ATOM 0 H ARG A 29 3.082 -3.937 3.726 1.00 0.23 H new ATOM 0 HA ARG A 29 4.857 -4.649 5.892 1.00 0.33 H new ATOM 0 HB2 ARG A 29 3.273 -6.575 5.839 1.00 0.50 H new ATOM 0 HB3 ARG A 29 3.604 -6.793 4.132 1.00 0.50 H new ATOM 0 HG2 ARG A 29 6.055 -7.129 4.758 1.00 1.34 H new ATOM 0 HG3 ARG A 29 5.548 -7.152 6.435 1.00 1.34 H new ATOM 0 HD2 ARG A 29 4.645 -9.053 4.241 1.00 1.55 H new ATOM 0 HD3 ARG A 29 5.703 -9.436 5.584 1.00 1.55 H new ATOM 0 HE ARG A 29 3.107 -8.426 6.462 1.00 2.13 H new ATOM 0 HH11 ARG A 29 4.939 -11.266 5.429 1.00 2.84 H new ATOM 0 HH12 ARG A 29 3.833 -12.403 6.207 1.00 2.84 H new ATOM 0 HH21 ARG A 29 1.686 -9.888 7.442 1.00 3.69 H new ATOM 0 HH22 ARG A 29 1.995 -11.625 7.344 1.00 3.69 H new ATOM 263 N CYS A 30 6.652 -4.478 4.188 1.00 0.31 N ATOM 264 CA CYS A 30 7.714 -4.307 3.211 1.00 0.31 C ATOM 265 C CYS A 30 7.991 -5.613 2.485 1.00 0.27 C ATOM 266 O CYS A 30 8.293 -6.632 3.110 1.00 0.30 O ATOM 267 CB CYS A 30 8.989 -3.816 3.893 1.00 0.45 C ATOM 268 SG CYS A 30 8.808 -2.239 4.755 1.00 1.53 S ATOM 0 H CYS A 30 6.942 -4.327 5.154 1.00 0.31 H new ATOM 0 HA CYS A 30 7.389 -3.563 2.483 1.00 0.31 H new ATOM 0 HB2 CYS A 30 9.320 -4.571 4.606 1.00 0.45 H new ATOM 0 HB3 CYS A 30 9.774 -3.719 3.143 1.00 0.45 H new ATOM 0 HG CYS A 30 9.885 -1.993 5.440 1.00 1.53 H new ATOM 274 N VAL A 31 7.893 -5.581 1.163 1.00 0.26 N ATOM 275 CA VAL A 31 8.151 -6.765 0.365 1.00 0.28 C ATOM 276 C VAL A 31 9.637 -6.894 0.104 1.00 0.27 C ATOM 277 O VAL A 31 10.185 -7.993 0.064 1.00 0.32 O ATOM 278 CB VAL A 31 7.385 -6.755 -0.974 1.00 0.34 C ATOM 279 CG1 VAL A 31 5.890 -6.789 -0.722 1.00 1.15 C ATOM 280 CG2 VAL A 31 7.749 -5.551 -1.828 1.00 1.15 C ATOM 0 H VAL A 31 7.638 -4.752 0.626 1.00 0.26 H new ATOM 0 HA VAL A 31 7.794 -7.623 0.935 1.00 0.28 H new ATOM 0 HB VAL A 31 7.677 -7.648 -1.527 1.00 0.34 H new ATOM 0 HG11 VAL A 31 5.360 -6.782 -1.675 1.00 1.15 H new ATOM 0 HG12 VAL A 31 5.634 -7.694 -0.172 1.00 1.15 H new ATOM 0 HG13 VAL A 31 5.599 -5.915 -0.138 1.00 1.15 H new ATOM 0 HG21 VAL A 31 7.187 -5.584 -2.761 1.00 1.15 H new ATOM 0 HG22 VAL A 31 7.505 -4.636 -1.289 1.00 1.15 H new ATOM 0 HG23 VAL A 31 8.817 -5.569 -2.047 1.00 1.15 H new ATOM 290 N LYS A 32 10.291 -5.757 -0.040 1.00 0.24 N ATOM 291 CA LYS A 32 11.730 -5.708 -0.232 1.00 0.26 C ATOM 292 C LYS A 32 12.318 -4.607 0.644 1.00 0.31 C ATOM 293 O LYS A 32 12.003 -3.429 0.466 1.00 0.31 O ATOM 294 CB LYS A 32 12.051 -5.407 -1.690 1.00 0.30 C ATOM 295 CG LYS A 32 13.520 -5.533 -2.048 1.00 0.61 C ATOM 296 CD LYS A 32 13.782 -5.017 -3.453 1.00 1.14 C ATOM 297 CE LYS A 32 15.196 -5.323 -3.909 1.00 1.37 C ATOM 298 NZ LYS A 32 15.433 -6.784 -4.031 1.00 2.25 N ATOM 0 H LYS A 32 9.841 -4.842 -0.027 1.00 0.24 H new ATOM 0 HA LYS A 32 12.159 -6.672 0.041 1.00 0.26 H new ATOM 0 HB2 LYS A 32 11.476 -6.083 -2.323 1.00 0.30 H new ATOM 0 HB3 LYS A 32 11.719 -4.395 -1.921 1.00 0.30 H new ATOM 0 HG2 LYS A 32 14.122 -4.973 -1.332 1.00 0.61 H new ATOM 0 HG3 LYS A 32 13.828 -6.576 -1.976 1.00 0.61 H new ATOM 0 HD2 LYS A 32 13.071 -5.468 -4.145 1.00 1.14 H new ATOM 0 HD3 LYS A 32 13.615 -3.940 -3.482 1.00 1.14 H new ATOM 0 HE2 LYS A 32 15.379 -4.844 -4.871 1.00 1.37 H new ATOM 0 HE3 LYS A 32 15.906 -4.898 -3.200 1.00 1.37 H new ATOM 0 HZ1 LYS A 32 16.274 -6.951 -4.620 1.00 2.25 H new ATOM 0 HZ2 LYS A 32 15.585 -7.191 -3.086 1.00 2.25 H new ATOM 0 HZ3 LYS A 32 14.606 -7.234 -4.473 1.00 2.25 H new ATOM 312 N GLU A 33 13.154 -4.994 1.587 1.00 0.52 N ATOM 313 CA GLU A 33 13.768 -4.048 2.513 1.00 0.65 C ATOM 314 C GLU A 33 15.120 -4.562 2.999 1.00 0.98 C ATOM 315 O GLU A 33 15.246 -5.733 3.369 1.00 1.39 O ATOM 316 CB GLU A 33 12.844 -3.812 3.712 1.00 1.01 C ATOM 317 CG GLU A 33 13.356 -2.770 4.693 1.00 1.34 C ATOM 318 CD GLU A 33 12.578 -2.764 5.994 1.00 1.80 C ATOM 319 OE1 GLU A 33 11.452 -2.224 6.010 1.00 2.60 O ATOM 320 OE2 GLU A 33 13.084 -3.293 7.005 1.00 1.99 O ATOM 0 H GLU A 33 13.429 -5.965 1.737 1.00 0.52 H new ATOM 0 HA GLU A 33 13.924 -3.107 1.985 1.00 0.65 H new ATOM 0 HB2 GLU A 33 11.865 -3.502 3.347 1.00 1.01 H new ATOM 0 HB3 GLU A 33 12.704 -4.755 4.240 1.00 1.01 H new ATOM 0 HG2 GLU A 33 14.408 -2.961 4.904 1.00 1.34 H new ATOM 0 HG3 GLU A 33 13.297 -1.783 4.234 1.00 1.34 H new ATOM 327 N GLY A 34 16.121 -3.684 2.991 1.00 1.02 N ATOM 328 CA GLY A 34 17.412 -4.002 3.575 1.00 1.52 C ATOM 329 C GLY A 34 18.056 -5.240 2.987 1.00 1.29 C ATOM 330 O GLY A 34 18.251 -6.237 3.683 1.00 1.69 O ATOM 0 H GLY A 34 16.058 -2.750 2.586 1.00 1.02 H new ATOM 0 HA2 GLY A 34 18.082 -3.154 3.437 1.00 1.52 H new ATOM 0 HA3 GLY A 34 17.291 -4.141 4.649 1.00 1.52 H new ATOM 334 N GLY A 35 18.378 -5.184 1.707 1.00 1.53 N ATOM 335 CA GLY A 35 19.065 -6.288 1.073 1.00 1.64 C ATOM 336 C GLY A 35 20.568 -6.090 1.058 1.00 1.92 C ATOM 337 O GLY A 35 21.103 -5.356 1.894 1.00 2.13 O ATOM 0 H GLY A 35 18.176 -4.394 1.094 1.00 1.53 H new ATOM 0 HA2 GLY A 35 18.827 -7.213 1.598 1.00 1.64 H new ATOM 0 HA3 GLY A 35 18.704 -6.400 0.051 1.00 1.64 H new ATOM 341 N PRO A 36 21.276 -6.728 0.112 1.00 2.06 N ATOM 342 CA PRO A 36 22.739 -6.654 0.009 1.00 2.40 C ATOM 343 C PRO A 36 23.240 -5.283 -0.453 1.00 2.43 C ATOM 344 O PRO A 36 23.640 -5.125 -1.606 1.00 3.00 O ATOM 345 CB PRO A 36 23.086 -7.718 -1.048 1.00 2.51 C ATOM 346 CG PRO A 36 21.847 -8.529 -1.219 1.00 2.43 C ATOM 347 CD PRO A 36 20.710 -7.600 -0.924 1.00 2.06 C ATOM 0 HA PRO A 36 23.208 -6.817 0.979 1.00 2.40 H new ATOM 0 HB2 PRO A 36 23.384 -7.254 -1.988 1.00 2.51 H new ATOM 0 HB3 PRO A 36 23.920 -8.339 -0.720 1.00 2.51 H new ATOM 0 HG2 PRO A 36 21.776 -8.926 -2.232 1.00 2.43 H new ATOM 0 HG3 PRO A 36 21.841 -9.382 -0.541 1.00 2.43 H new ATOM 0 HD2 PRO A 36 20.406 -7.037 -1.807 1.00 2.06 H new ATOM 0 HD3 PRO A 36 19.830 -8.135 -0.568 1.00 2.06 H new ATOM 355 N ALA A 37 23.191 -4.302 0.453 1.00 2.18 N ATOM 356 CA ALA A 37 23.718 -2.949 0.214 1.00 2.20 C ATOM 357 C ALA A 37 22.890 -2.171 -0.813 1.00 1.91 C ATOM 358 O ALA A 37 22.245 -1.179 -0.476 1.00 1.86 O ATOM 359 CB ALA A 37 25.182 -3.002 -0.208 1.00 2.61 C ATOM 0 H ALA A 37 22.783 -4.422 1.380 1.00 2.18 H new ATOM 0 HA ALA A 37 23.644 -2.412 1.159 1.00 2.20 H new ATOM 0 HB1 ALA A 37 25.548 -1.990 -0.379 1.00 2.61 H new ATOM 0 HB2 ALA A 37 25.771 -3.473 0.579 1.00 2.61 H new ATOM 0 HB3 ALA A 37 25.275 -3.581 -1.127 1.00 2.61 H new ATOM 365 N HIS A 38 22.886 -2.645 -2.057 1.00 1.80 N ATOM 366 CA HIS A 38 22.194 -1.966 -3.160 1.00 1.61 C ATOM 367 C HIS A 38 20.675 -2.084 -3.026 1.00 1.37 C ATOM 368 O HIS A 38 19.932 -1.739 -3.945 1.00 1.39 O ATOM 369 CB HIS A 38 22.638 -2.548 -4.513 1.00 1.69 C ATOM 370 CG HIS A 38 22.263 -3.991 -4.717 1.00 1.73 C ATOM 371 ND1 HIS A 38 23.086 -5.040 -4.374 1.00 2.01 N ATOM 372 CD2 HIS A 38 21.137 -4.555 -5.221 1.00 1.66 C ATOM 373 CE1 HIS A 38 22.485 -6.182 -4.652 1.00 2.10 C ATOM 374 NE2 HIS A 38 21.300 -5.915 -5.167 1.00 1.91 N ATOM 0 H HIS A 38 23.359 -3.506 -2.332 1.00 1.80 H new ATOM 0 HA HIS A 38 22.462 -0.911 -3.113 1.00 1.61 H new ATOM 0 HB2 HIS A 38 22.198 -1.953 -5.314 1.00 1.69 H new ATOM 0 HB3 HIS A 38 23.720 -2.450 -4.601 1.00 1.69 H new ATOM 0 HD2 HIS A 38 20.271 -4.029 -5.596 1.00 1.66 H new ATOM 0 HE1 HIS A 38 22.894 -7.168 -4.486 1.00 2.10 H new ATOM 0 HE2 HIS A 38 20.617 -6.607 -5.475 1.00 1.91 H new ATOM 383 N ALA A 39 20.223 -2.575 -1.887 1.00 1.26 N ATOM 384 CA ALA A 39 18.810 -2.780 -1.655 1.00 1.12 C ATOM 385 C ALA A 39 18.380 -2.151 -0.335 1.00 0.93 C ATOM 386 O ALA A 39 17.612 -2.740 0.427 1.00 1.07 O ATOM 387 CB ALA A 39 18.483 -4.265 -1.687 1.00 1.28 C ATOM 0 H ALA A 39 20.821 -2.840 -1.104 1.00 1.26 H new ATOM 0 HA ALA A 39 18.252 -2.289 -2.452 1.00 1.12 H new ATOM 0 HB1 ALA A 39 17.417 -4.407 -1.511 1.00 1.28 H new ATOM 0 HB2 ALA A 39 18.748 -4.675 -2.662 1.00 1.28 H new ATOM 0 HB3 ALA A 39 19.050 -4.779 -0.911 1.00 1.28 H new ATOM 393 N LYS A 40 18.902 -0.961 -0.054 1.00 0.78 N ATOM 394 CA LYS A 40 18.412 -0.155 1.037 1.00 0.61 C ATOM 395 C LYS A 40 17.383 0.822 0.500 1.00 0.43 C ATOM 396 O LYS A 40 16.959 1.761 1.170 1.00 0.39 O ATOM 397 CB LYS A 40 19.555 0.572 1.714 1.00 0.71 C ATOM 398 CG LYS A 40 20.331 -0.284 2.706 1.00 0.90 C ATOM 399 CD LYS A 40 19.491 -0.642 3.925 1.00 0.86 C ATOM 400 CE LYS A 40 19.179 0.580 4.781 1.00 1.03 C ATOM 401 NZ LYS A 40 20.403 1.176 5.384 1.00 1.93 N ATOM 0 H LYS A 40 19.670 -0.539 -0.577 1.00 0.78 H new ATOM 0 HA LYS A 40 17.942 -0.793 1.786 1.00 0.61 H new ATOM 0 HB2 LYS A 40 20.242 0.939 0.951 1.00 0.71 H new ATOM 0 HB3 LYS A 40 19.160 1.445 2.234 1.00 0.71 H new ATOM 0 HG2 LYS A 40 20.665 -1.198 2.214 1.00 0.90 H new ATOM 0 HG3 LYS A 40 21.225 0.251 3.026 1.00 0.90 H new ATOM 0 HD2 LYS A 40 18.559 -1.105 3.600 1.00 0.86 H new ATOM 0 HD3 LYS A 40 20.021 -1.381 4.527 1.00 0.86 H new ATOM 0 HE2 LYS A 40 18.676 1.330 4.170 1.00 1.03 H new ATOM 0 HE3 LYS A 40 18.487 0.298 5.574 1.00 1.03 H new ATOM 0 HZ1 LYS A 40 20.131 1.856 6.122 1.00 1.93 H new ATOM 0 HZ2 LYS A 40 20.985 0.423 5.804 1.00 1.93 H new ATOM 0 HZ3 LYS A 40 20.950 1.666 4.647 1.00 1.93 H new ATOM 415 N ARG A 41 17.023 0.592 -0.746 1.00 0.39 N ATOM 416 CA ARG A 41 15.811 1.144 -1.299 1.00 0.33 C ATOM 417 C ARG A 41 14.700 0.194 -0.932 1.00 0.28 C ATOM 418 O ARG A 41 14.833 -1.019 -1.106 1.00 0.36 O ATOM 419 CB ARG A 41 15.899 1.302 -2.818 1.00 0.39 C ATOM 420 CG ARG A 41 16.805 0.276 -3.483 1.00 1.16 C ATOM 421 CD ARG A 41 16.767 0.379 -4.997 1.00 1.48 C ATOM 422 NE ARG A 41 17.783 -0.471 -5.620 1.00 2.15 N ATOM 423 CZ ARG A 41 17.573 -1.223 -6.700 1.00 2.71 C ATOM 424 NH1 ARG A 41 16.368 -1.279 -7.257 1.00 2.69 N ATOM 425 NH2 ARG A 41 18.569 -1.929 -7.220 1.00 3.64 N ATOM 0 H ARG A 41 17.561 0.020 -1.397 1.00 0.39 H new ATOM 0 HA ARG A 41 15.635 2.142 -0.898 1.00 0.33 H new ATOM 0 HB2 ARG A 41 14.898 1.221 -3.242 1.00 0.39 H new ATOM 0 HB3 ARG A 41 16.264 2.302 -3.051 1.00 0.39 H new ATOM 0 HG2 ARG A 41 17.829 0.417 -3.136 1.00 1.16 H new ATOM 0 HG3 ARG A 41 16.501 -0.726 -3.180 1.00 1.16 H new ATOM 0 HD2 ARG A 41 15.780 0.091 -5.357 1.00 1.48 H new ATOM 0 HD3 ARG A 41 16.925 1.415 -5.296 1.00 1.48 H new ATOM 0 HE ARG A 41 18.712 -0.489 -5.200 1.00 2.15 H new ATOM 0 HH11 ARG A 41 15.596 -0.744 -6.858 1.00 2.69 H new ATOM 0 HH12 ARG A 41 16.215 -1.857 -8.084 1.00 2.69 H new ATOM 0 HH21 ARG A 41 19.495 -1.896 -6.793 1.00 3.64 H new ATOM 0 HH22 ARG A 41 18.409 -2.505 -8.047 1.00 3.64 H new ATOM 439 N PHE A 42 13.612 0.720 -0.426 1.00 0.23 N ATOM 440 CA PHE A 42 12.594 -0.124 0.151 1.00 0.24 C ATOM 441 C PHE A 42 11.367 -0.118 -0.728 1.00 0.19 C ATOM 442 O PHE A 42 10.900 0.934 -1.162 1.00 0.20 O ATOM 443 CB PHE A 42 12.241 0.338 1.568 1.00 0.32 C ATOM 444 CG PHE A 42 13.441 0.640 2.431 1.00 0.33 C ATOM 445 CD1 PHE A 42 14.569 -0.172 2.412 1.00 0.71 C ATOM 446 CD2 PHE A 42 13.437 1.749 3.258 1.00 0.37 C ATOM 447 CE1 PHE A 42 15.666 0.123 3.205 1.00 0.79 C ATOM 448 CE2 PHE A 42 14.526 2.046 4.051 1.00 0.37 C ATOM 449 CZ PHE A 42 15.642 1.234 4.026 1.00 0.46 C ATOM 0 H PHE A 42 13.409 1.719 -0.401 1.00 0.23 H new ATOM 0 HA PHE A 42 12.980 -1.141 0.216 1.00 0.24 H new ATOM 0 HB2 PHE A 42 11.619 1.230 1.504 1.00 0.32 H new ATOM 0 HB3 PHE A 42 11.643 -0.434 2.052 1.00 0.32 H new ATOM 0 HD1 PHE A 42 14.590 -1.042 1.772 1.00 0.71 H new ATOM 0 HD2 PHE A 42 12.569 2.391 3.283 1.00 0.37 H new ATOM 0 HE1 PHE A 42 16.538 -0.514 3.181 1.00 0.79 H new ATOM 0 HE2 PHE A 42 14.505 2.915 4.692 1.00 0.37 H new ATOM 0 HZ PHE A 42 16.495 1.467 4.647 1.00 0.46 H new ATOM 459 N THR A 43 10.872 -1.303 -0.998 1.00 0.17 N ATOM 460 CA THR A 43 9.724 -1.484 -1.849 1.00 0.17 C ATOM 461 C THR A 43 8.663 -2.220 -1.048 1.00 0.17 C ATOM 462 O THR A 43 8.970 -3.208 -0.375 1.00 0.24 O ATOM 463 CB THR A 43 10.106 -2.292 -3.104 1.00 0.20 C ATOM 464 OG1 THR A 43 11.302 -1.746 -3.680 1.00 0.26 O ATOM 465 CG2 THR A 43 8.989 -2.267 -4.130 1.00 0.25 C ATOM 0 H THR A 43 11.258 -2.173 -0.630 1.00 0.17 H new ATOM 0 HA THR A 43 9.345 -0.518 -2.181 1.00 0.17 H new ATOM 0 HB THR A 43 10.276 -3.327 -2.808 1.00 0.20 H new ATOM 0 HG1 THR A 43 11.546 -2.261 -4.477 1.00 0.26 H new ATOM 0 HG21 THR A 43 9.286 -2.845 -5.005 1.00 0.25 H new ATOM 0 HG22 THR A 43 8.088 -2.701 -3.697 1.00 0.25 H new ATOM 0 HG23 THR A 43 8.790 -1.237 -4.426 1.00 0.25 H new ATOM 473 N PHE A 44 7.435 -1.739 -1.071 1.00 0.14 N ATOM 474 CA PHE A 44 6.395 -2.296 -0.234 1.00 0.12 C ATOM 475 C PHE A 44 5.069 -2.310 -1.004 1.00 0.13 C ATOM 476 O PHE A 44 4.872 -1.495 -1.904 1.00 0.16 O ATOM 477 CB PHE A 44 6.307 -1.460 1.058 1.00 0.14 C ATOM 478 CG PHE A 44 4.916 -1.201 1.529 1.00 0.13 C ATOM 479 CD1 PHE A 44 4.160 -2.212 2.078 1.00 0.14 C ATOM 480 CD2 PHE A 44 4.357 0.050 1.394 1.00 0.15 C ATOM 481 CE1 PHE A 44 2.870 -1.982 2.483 1.00 0.16 C ATOM 482 CE2 PHE A 44 3.065 0.286 1.799 1.00 0.17 C ATOM 483 CZ PHE A 44 2.321 -0.736 2.342 1.00 0.15 C ATOM 0 H PHE A 44 7.135 -0.963 -1.661 1.00 0.14 H new ATOM 0 HA PHE A 44 6.623 -3.327 0.038 1.00 0.12 H new ATOM 0 HB2 PHE A 44 6.855 -1.974 1.847 1.00 0.14 H new ATOM 0 HB3 PHE A 44 6.806 -0.505 0.893 1.00 0.14 H new ATOM 0 HD1 PHE A 44 4.588 -3.197 2.191 1.00 0.14 H new ATOM 0 HD2 PHE A 44 4.939 0.853 0.966 1.00 0.15 H new ATOM 0 HE1 PHE A 44 2.288 -2.784 2.913 1.00 0.16 H new ATOM 0 HE2 PHE A 44 2.635 1.271 1.691 1.00 0.17 H new ATOM 0 HZ PHE A 44 1.304 -0.555 2.657 1.00 0.15 H new ATOM 493 N GLY A 45 4.174 -3.233 -0.657 1.00 0.13 N ATOM 494 CA GLY A 45 2.885 -3.315 -1.321 1.00 0.17 C ATOM 495 C GLY A 45 1.730 -3.311 -0.339 1.00 0.15 C ATOM 496 O GLY A 45 1.795 -3.968 0.702 1.00 0.15 O ATOM 0 H GLY A 45 4.321 -3.928 0.075 1.00 0.13 H new ATOM 0 HA2 GLY A 45 2.778 -2.475 -2.007 1.00 0.17 H new ATOM 0 HA3 GLY A 45 2.845 -4.224 -1.921 1.00 0.17 H new ATOM 500 N VAL A 46 0.649 -2.617 -0.683 1.00 0.15 N ATOM 501 CA VAL A 46 -0.486 -2.468 0.226 1.00 0.15 C ATOM 502 C VAL A 46 -1.634 -3.340 -0.246 1.00 0.14 C ATOM 503 O VAL A 46 -1.715 -3.680 -1.429 1.00 0.19 O ATOM 504 CB VAL A 46 -1.017 -1.019 0.274 1.00 0.23 C ATOM 505 CG1 VAL A 46 -1.756 -0.759 1.576 1.00 0.80 C ATOM 506 CG2 VAL A 46 0.088 -0.008 0.069 1.00 0.76 C ATOM 0 H VAL A 46 0.534 -2.149 -1.582 1.00 0.15 H new ATOM 0 HA VAL A 46 -0.130 -2.755 1.216 1.00 0.15 H new ATOM 0 HB VAL A 46 -1.720 -0.901 -0.551 1.00 0.23 H new ATOM 0 HG11 VAL A 46 -2.121 0.268 1.588 1.00 0.80 H new ATOM 0 HG12 VAL A 46 -2.599 -1.445 1.659 1.00 0.80 H new ATOM 0 HG13 VAL A 46 -1.079 -0.913 2.416 1.00 0.80 H new ATOM 0 HG21 VAL A 46 -0.328 0.999 0.110 1.00 0.76 H new ATOM 0 HG22 VAL A 46 0.837 -0.123 0.853 1.00 0.76 H new ATOM 0 HG23 VAL A 46 0.553 -0.169 -0.904 1.00 0.76 H new ATOM 516 N ARG A 47 -2.522 -3.703 0.664 1.00 0.15 N ATOM 517 CA ARG A 47 -3.670 -4.513 0.326 1.00 0.18 C ATOM 518 C ARG A 47 -4.860 -4.032 1.144 1.00 0.15 C ATOM 519 O ARG A 47 -4.691 -3.619 2.286 1.00 0.19 O ATOM 520 CB ARG A 47 -3.392 -5.972 0.678 1.00 0.33 C ATOM 521 CG ARG A 47 -4.017 -6.981 -0.259 1.00 0.66 C ATOM 522 CD ARG A 47 -3.168 -7.196 -1.498 1.00 1.02 C ATOM 523 NE ARG A 47 -1.857 -7.765 -1.176 1.00 1.43 N ATOM 524 CZ ARG A 47 -1.611 -9.074 -1.085 1.00 1.85 C ATOM 525 NH1 ARG A 47 -2.589 -9.953 -1.271 1.00 1.99 N ATOM 526 NH2 ARG A 47 -0.383 -9.499 -0.819 1.00 2.62 N ATOM 0 H ARG A 47 -2.465 -3.445 1.649 1.00 0.15 H new ATOM 0 HA ARG A 47 -3.877 -4.429 -0.741 1.00 0.18 H new ATOM 0 HB2 ARG A 47 -2.313 -6.129 0.691 1.00 0.33 H new ATOM 0 HB3 ARG A 47 -3.754 -6.163 1.688 1.00 0.33 H new ATOM 0 HG2 ARG A 47 -4.148 -7.930 0.262 1.00 0.66 H new ATOM 0 HG3 ARG A 47 -5.010 -6.639 -0.553 1.00 0.66 H new ATOM 0 HD2 ARG A 47 -3.692 -7.860 -2.185 1.00 1.02 H new ATOM 0 HD3 ARG A 47 -3.033 -6.245 -2.014 1.00 1.02 H new ATOM 0 HE ARG A 47 -1.084 -7.121 -1.011 1.00 1.43 H new ATOM 0 HH11 ARG A 47 -3.532 -9.629 -1.484 1.00 1.99 H new ATOM 0 HH12 ARG A 47 -2.397 -10.952 -1.201 1.00 1.99 H new ATOM 0 HH21 ARG A 47 0.372 -8.826 -0.684 1.00 2.62 H new ATOM 0 HH22 ARG A 47 -0.193 -10.499 -0.749 1.00 2.62 H new ATOM 540 N VAL A 48 -6.046 -4.090 0.572 1.00 0.13 N ATOM 541 CA VAL A 48 -7.265 -3.710 1.288 1.00 0.13 C ATOM 542 C VAL A 48 -8.332 -4.790 1.116 1.00 0.12 C ATOM 543 O VAL A 48 -8.322 -5.516 0.126 1.00 0.13 O ATOM 544 CB VAL A 48 -7.817 -2.349 0.793 1.00 0.15 C ATOM 545 CG1 VAL A 48 -9.079 -1.964 1.543 1.00 0.24 C ATOM 546 CG2 VAL A 48 -6.775 -1.257 0.945 1.00 0.22 C ATOM 0 H VAL A 48 -6.200 -4.396 -0.389 1.00 0.13 H new ATOM 0 HA VAL A 48 -7.011 -3.609 2.343 1.00 0.13 H new ATOM 0 HB VAL A 48 -8.062 -2.459 -0.263 1.00 0.15 H new ATOM 0 HG11 VAL A 48 -9.443 -1.005 1.174 1.00 0.24 H new ATOM 0 HG12 VAL A 48 -9.842 -2.726 1.387 1.00 0.24 H new ATOM 0 HG13 VAL A 48 -8.859 -1.884 2.608 1.00 0.24 H new ATOM 0 HG21 VAL A 48 -7.185 -0.311 0.591 1.00 0.22 H new ATOM 0 HG22 VAL A 48 -6.498 -1.162 1.995 1.00 0.22 H new ATOM 0 HG23 VAL A 48 -5.892 -1.512 0.358 1.00 0.22 H new ATOM 556 N ASN A 49 -9.241 -4.903 2.078 1.00 0.13 N ATOM 557 CA ASN A 49 -10.305 -5.895 2.001 1.00 0.15 C ATOM 558 C ASN A 49 -11.570 -5.260 1.439 1.00 0.16 C ATOM 559 O ASN A 49 -12.440 -4.802 2.177 1.00 0.18 O ATOM 560 CB ASN A 49 -10.585 -6.512 3.371 1.00 0.20 C ATOM 561 CG ASN A 49 -11.587 -7.651 3.291 1.00 0.66 C ATOM 562 OD1 ASN A 49 -11.671 -8.350 2.280 1.00 1.59 O ATOM 563 ND2 ASN A 49 -12.347 -7.852 4.355 1.00 1.21 N ATOM 0 H ASN A 49 -9.262 -4.322 2.916 1.00 0.13 H new ATOM 0 HA ASN A 49 -9.979 -6.693 1.334 1.00 0.15 H new ATOM 0 HB2 ASN A 49 -9.653 -6.879 3.800 1.00 0.20 H new ATOM 0 HB3 ASN A 49 -10.964 -5.743 4.044 1.00 0.20 H new ATOM 0 HD21 ASN A 49 -13.032 -8.607 4.357 1.00 1.21 H new ATOM 0 HD22 ASN A 49 -12.248 -7.252 5.174 1.00 1.21 H new ATOM 570 N THR A 50 -11.632 -5.228 0.123 1.00 0.17 N ATOM 571 CA THR A 50 -12.795 -4.680 -0.563 1.00 0.21 C ATOM 572 C THR A 50 -13.979 -5.607 -0.352 1.00 0.25 C ATOM 573 O THR A 50 -14.030 -6.689 -0.901 1.00 0.33 O ATOM 574 CB THR A 50 -12.561 -4.431 -2.069 1.00 0.27 C ATOM 575 OG1 THR A 50 -12.014 -5.598 -2.705 1.00 0.31 O ATOM 576 CG2 THR A 50 -11.633 -3.247 -2.276 1.00 0.29 C ATOM 0 H THR A 50 -10.897 -5.572 -0.494 1.00 0.17 H new ATOM 0 HA THR A 50 -12.997 -3.701 -0.129 1.00 0.21 H new ATOM 0 HB THR A 50 -13.526 -4.209 -2.524 1.00 0.27 H new ATOM 0 HG1 THR A 50 -11.196 -5.872 -2.239 1.00 0.31 H new ATOM 0 HG21 THR A 50 -11.480 -3.087 -3.343 1.00 0.29 H new ATOM 0 HG22 THR A 50 -12.078 -2.355 -1.835 1.00 0.29 H new ATOM 0 HG23 THR A 50 -10.674 -3.448 -1.798 1.00 0.29 H new ATOM 584 N SER A 51 -14.911 -5.173 0.477 1.00 0.25 N ATOM 585 CA SER A 51 -16.026 -6.004 0.925 1.00 0.30 C ATOM 586 C SER A 51 -16.755 -6.701 -0.236 1.00 0.33 C ATOM 587 O SER A 51 -17.344 -7.766 -0.049 1.00 0.42 O ATOM 588 CB SER A 51 -17.001 -5.141 1.725 1.00 0.35 C ATOM 589 OG SER A 51 -17.959 -5.927 2.413 1.00 1.32 O ATOM 0 H SER A 51 -14.920 -4.229 0.864 1.00 0.25 H new ATOM 0 HA SER A 51 -15.619 -6.797 1.552 1.00 0.30 H new ATOM 0 HB2 SER A 51 -16.446 -4.535 2.441 1.00 0.35 H new ATOM 0 HB3 SER A 51 -17.512 -4.452 1.053 1.00 0.35 H new ATOM 0 HG SER A 51 -18.564 -5.341 2.914 1.00 1.32 H new ATOM 595 N ASP A 52 -16.711 -6.113 -1.426 1.00 0.33 N ATOM 596 CA ASP A 52 -17.412 -6.672 -2.578 1.00 0.41 C ATOM 597 C ASP A 52 -16.558 -7.688 -3.346 1.00 0.31 C ATOM 598 O ASP A 52 -17.093 -8.490 -4.114 1.00 0.37 O ATOM 599 CB ASP A 52 -17.866 -5.555 -3.521 1.00 0.64 C ATOM 600 CG ASP A 52 -16.723 -4.911 -4.284 1.00 0.82 C ATOM 601 OD1 ASP A 52 -15.762 -4.441 -3.636 1.00 0.85 O ATOM 602 OD2 ASP A 52 -16.776 -4.876 -5.532 1.00 1.30 O ATOM 0 H ASP A 52 -16.199 -5.252 -1.619 1.00 0.33 H new ATOM 0 HA ASP A 52 -18.283 -7.202 -2.192 1.00 0.41 H new ATOM 0 HB2 ASP A 52 -18.586 -5.960 -4.232 1.00 0.64 H new ATOM 0 HB3 ASP A 52 -18.385 -4.790 -2.943 1.00 0.64 H new ATOM 607 N ARG A 53 -15.242 -7.672 -3.147 1.00 0.28 N ATOM 608 CA ARG A 53 -14.351 -8.576 -3.881 1.00 0.28 C ATOM 609 C ARG A 53 -13.405 -9.314 -2.933 1.00 0.24 C ATOM 610 O ARG A 53 -13.229 -10.526 -3.031 1.00 0.29 O ATOM 611 CB ARG A 53 -13.530 -7.802 -4.914 1.00 0.42 C ATOM 612 CG ARG A 53 -14.364 -7.072 -5.947 1.00 1.14 C ATOM 613 CD ARG A 53 -13.482 -6.304 -6.913 1.00 1.45 C ATOM 614 NE ARG A 53 -12.652 -7.196 -7.721 1.00 2.15 N ATOM 615 CZ ARG A 53 -11.562 -6.806 -8.382 1.00 2.81 C ATOM 616 NH1 ARG A 53 -11.150 -5.548 -8.315 1.00 3.05 N ATOM 617 NH2 ARG A 53 -10.880 -7.683 -9.106 1.00 3.68 N ATOM 0 H ARG A 53 -14.770 -7.050 -2.491 1.00 0.28 H new ATOM 0 HA ARG A 53 -14.978 -9.308 -4.390 1.00 0.28 H new ATOM 0 HB2 ARG A 53 -12.901 -7.079 -4.394 1.00 0.42 H new ATOM 0 HB3 ARG A 53 -12.863 -8.496 -5.426 1.00 0.42 H new ATOM 0 HG2 ARG A 53 -14.976 -7.787 -6.497 1.00 1.14 H new ATOM 0 HG3 ARG A 53 -15.048 -6.385 -5.448 1.00 1.14 H new ATOM 0 HD2 ARG A 53 -14.105 -5.696 -7.568 1.00 1.45 H new ATOM 0 HD3 ARG A 53 -12.843 -5.620 -6.355 1.00 1.45 H new ATOM 0 HE ARG A 53 -12.924 -8.177 -7.783 1.00 2.15 H new ATOM 0 HH11 ARG A 53 -11.668 -4.871 -7.755 1.00 3.05 H new ATOM 0 HH12 ARG A 53 -10.315 -5.257 -8.824 1.00 3.05 H new ATOM 0 HH21 ARG A 53 -11.190 -8.654 -9.156 1.00 3.68 H new ATOM 0 HH22 ARG A 53 -10.046 -7.387 -9.613 1.00 3.68 H new ATOM 631 N GLY A 54 -12.809 -8.570 -2.015 1.00 0.18 N ATOM 632 CA GLY A 54 -11.887 -9.138 -1.060 1.00 0.19 C ATOM 633 C GLY A 54 -10.548 -8.440 -1.060 1.00 0.17 C ATOM 634 O GLY A 54 -10.455 -7.267 -1.424 1.00 0.17 O ATOM 0 H GLY A 54 -12.952 -7.565 -1.916 1.00 0.18 H new ATOM 0 HA2 GLY A 54 -12.322 -9.081 -0.062 1.00 0.19 H new ATOM 0 HA3 GLY A 54 -11.742 -10.195 -1.285 1.00 0.19 H new ATOM 638 N TRP A 55 -9.526 -9.153 -0.618 1.00 0.18 N ATOM 639 CA TRP A 55 -8.166 -8.640 -0.649 1.00 0.18 C ATOM 640 C TRP A 55 -7.804 -8.141 -2.046 1.00 0.19 C ATOM 641 O TRP A 55 -7.839 -8.893 -3.022 1.00 0.24 O ATOM 642 CB TRP A 55 -7.179 -9.706 -0.174 1.00 0.24 C ATOM 643 CG TRP A 55 -7.001 -9.723 1.317 1.00 0.26 C ATOM 644 CD1 TRP A 55 -7.161 -10.782 2.163 1.00 0.35 C ATOM 645 CD2 TRP A 55 -6.629 -8.613 2.135 1.00 0.24 C ATOM 646 NE1 TRP A 55 -6.893 -10.393 3.456 1.00 0.39 N ATOM 647 CE2 TRP A 55 -6.566 -9.063 3.461 1.00 0.32 C ATOM 648 CE3 TRP A 55 -6.338 -7.281 1.866 1.00 0.18 C ATOM 649 CZ2 TRP A 55 -6.220 -8.218 4.516 1.00 0.34 C ATOM 650 CZ3 TRP A 55 -5.997 -6.447 2.904 1.00 0.19 C ATOM 651 CH2 TRP A 55 -5.937 -6.910 4.213 1.00 0.27 C ATOM 0 H TRP A 55 -9.613 -10.093 -0.232 1.00 0.18 H new ATOM 0 HA TRP A 55 -8.104 -7.792 0.034 1.00 0.18 H new ATOM 0 HB2 TRP A 55 -7.525 -10.686 -0.504 1.00 0.24 H new ATOM 0 HB3 TRP A 55 -6.212 -9.534 -0.647 1.00 0.24 H new ATOM 0 HD1 TRP A 55 -7.454 -11.777 1.863 1.00 0.35 H new ATOM 0 HE1 TRP A 55 -6.932 -10.997 4.277 1.00 0.39 H new ATOM 0 HE3 TRP A 55 -6.379 -6.906 0.854 1.00 0.18 H new ATOM 0 HZ2 TRP A 55 -6.177 -8.580 5.533 1.00 0.34 H new ATOM 0 HZ3 TRP A 55 -5.771 -5.411 2.698 1.00 0.19 H new ATOM 0 HH2 TRP A 55 -5.663 -6.229 5.005 1.00 0.27 H new ATOM 662 N THR A 56 -7.481 -6.855 -2.116 1.00 0.18 N ATOM 663 CA THR A 56 -7.231 -6.167 -3.379 1.00 0.22 C ATOM 664 C THR A 56 -5.954 -6.635 -4.052 1.00 0.26 C ATOM 665 O THR A 56 -5.253 -7.512 -3.551 1.00 0.36 O ATOM 666 CB THR A 56 -7.123 -4.647 -3.162 1.00 0.22 C ATOM 667 OG1 THR A 56 -6.116 -4.362 -2.178 1.00 0.22 O ATOM 668 CG2 THR A 56 -8.447 -4.063 -2.715 1.00 0.24 C ATOM 0 H THR A 56 -7.384 -6.257 -1.296 1.00 0.18 H new ATOM 0 HA THR A 56 -8.078 -6.405 -4.023 1.00 0.22 H new ATOM 0 HB THR A 56 -6.847 -4.190 -4.112 1.00 0.22 H new ATOM 0 HG1 THR A 56 -6.052 -3.393 -2.047 1.00 0.22 H new ATOM 0 HG21 THR A 56 -8.340 -2.988 -2.570 1.00 0.24 H new ATOM 0 HG22 THR A 56 -9.204 -4.253 -3.476 1.00 0.24 H new ATOM 0 HG23 THR A 56 -8.751 -4.527 -1.777 1.00 0.24 H new ATOM 676 N ASP A 57 -5.667 -6.037 -5.192 1.00 0.30 N ATOM 677 CA ASP A 57 -4.399 -6.247 -5.862 1.00 0.34 C ATOM 678 C ASP A 57 -3.315 -5.533 -5.079 1.00 0.23 C ATOM 679 O ASP A 57 -3.490 -4.377 -4.679 1.00 0.35 O ATOM 680 CB ASP A 57 -4.444 -5.715 -7.296 1.00 0.49 C ATOM 681 CG ASP A 57 -5.430 -6.459 -8.176 1.00 0.93 C ATOM 682 OD1 ASP A 57 -6.633 -6.478 -7.843 1.00 0.98 O ATOM 683 OD2 ASP A 57 -5.010 -7.041 -9.201 1.00 1.84 O ATOM 0 H ASP A 57 -6.299 -5.399 -5.675 1.00 0.30 H new ATOM 0 HA ASP A 57 -4.189 -7.316 -5.908 1.00 0.34 H new ATOM 0 HB2 ASP A 57 -4.709 -4.658 -7.277 1.00 0.49 H new ATOM 0 HB3 ASP A 57 -3.449 -5.786 -7.735 1.00 0.49 H new ATOM 688 N GLU A 58 -2.221 -6.227 -4.825 1.00 0.27 N ATOM 689 CA GLU A 58 -1.148 -5.663 -4.032 1.00 0.27 C ATOM 690 C GLU A 58 -0.524 -4.481 -4.738 1.00 0.23 C ATOM 691 O GLU A 58 0.078 -4.611 -5.804 1.00 0.28 O ATOM 692 CB GLU A 58 -0.095 -6.707 -3.682 1.00 0.42 C ATOM 693 CG GLU A 58 1.043 -6.163 -2.832 1.00 0.44 C ATOM 694 CD GLU A 58 1.804 -7.255 -2.109 1.00 0.67 C ATOM 695 OE1 GLU A 58 2.742 -7.828 -2.700 1.00 0.83 O ATOM 696 OE2 GLU A 58 1.452 -7.554 -0.945 1.00 1.00 O ATOM 0 H GLU A 58 -2.054 -7.177 -5.155 1.00 0.27 H new ATOM 0 HA GLU A 58 -1.582 -5.314 -3.095 1.00 0.27 H new ATOM 0 HB2 GLU A 58 -0.574 -7.529 -3.150 1.00 0.42 H new ATOM 0 HB3 GLU A 58 0.316 -7.119 -4.603 1.00 0.42 H new ATOM 0 HG2 GLU A 58 1.731 -5.605 -3.467 1.00 0.44 H new ATOM 0 HG3 GLU A 58 0.642 -5.460 -2.102 1.00 0.44 H new ATOM 703 N CYS A 59 -0.694 -3.329 -4.129 1.00 0.19 N ATOM 704 CA CYS A 59 -0.218 -2.083 -4.696 1.00 0.20 C ATOM 705 C CYS A 59 1.214 -1.830 -4.264 1.00 0.17 C ATOM 706 O CYS A 59 1.465 -1.339 -3.163 1.00 0.17 O ATOM 707 CB CYS A 59 -1.118 -0.928 -4.259 1.00 0.27 C ATOM 708 SG CYS A 59 -2.859 -1.168 -4.681 1.00 0.36 S ATOM 0 H CYS A 59 -1.164 -3.227 -3.230 1.00 0.19 H new ATOM 0 HA CYS A 59 -0.248 -2.154 -5.783 1.00 0.20 H new ATOM 0 HB2 CYS A 59 -1.029 -0.797 -3.181 1.00 0.27 H new ATOM 0 HB3 CYS A 59 -0.764 -0.007 -4.722 1.00 0.27 H new ATOM 0 HG CYS A 59 -3.132 -2.439 -4.689 1.00 0.36 H new ATOM 714 N ILE A 60 2.144 -2.177 -5.135 1.00 0.18 N ATOM 715 CA ILE A 60 3.554 -2.017 -4.864 1.00 0.16 C ATOM 716 C ILE A 60 3.978 -0.584 -5.137 1.00 0.16 C ATOM 717 O ILE A 60 3.809 -0.081 -6.252 1.00 0.18 O ATOM 718 CB ILE A 60 4.381 -2.977 -5.746 1.00 0.21 C ATOM 719 CG1 ILE A 60 3.999 -4.431 -5.473 1.00 0.44 C ATOM 720 CG2 ILE A 60 5.865 -2.761 -5.525 1.00 0.27 C ATOM 721 CD1 ILE A 60 4.444 -4.923 -4.121 1.00 0.74 C ATOM 0 H ILE A 60 1.939 -2.578 -6.050 1.00 0.18 H new ATOM 0 HA ILE A 60 3.734 -2.252 -3.815 1.00 0.16 H new ATOM 0 HB ILE A 60 4.156 -2.759 -6.790 1.00 0.21 H new ATOM 0 HG12 ILE A 60 2.917 -4.535 -5.551 1.00 0.44 H new ATOM 0 HG13 ILE A 60 4.437 -5.065 -6.244 1.00 0.44 H new ATOM 0 HG21 ILE A 60 6.430 -3.447 -6.156 1.00 0.27 H new ATOM 0 HG22 ILE A 60 6.125 -1.734 -5.781 1.00 0.27 H new ATOM 0 HG23 ILE A 60 6.108 -2.946 -4.479 1.00 0.27 H new ATOM 0 HD11 ILE A 60 4.140 -5.962 -3.994 1.00 0.74 H new ATOM 0 HD12 ILE A 60 5.529 -4.851 -4.046 1.00 0.74 H new ATOM 0 HD13 ILE A 60 3.985 -4.313 -3.343 1.00 0.74 H new ATOM 733 N GLY A 61 4.520 0.066 -4.119 1.00 0.16 N ATOM 734 CA GLY A 61 4.948 1.440 -4.254 1.00 0.20 C ATOM 735 C GLY A 61 6.341 1.556 -4.825 1.00 0.21 C ATOM 736 O GLY A 61 6.931 0.564 -5.257 1.00 0.23 O ATOM 0 H GLY A 61 4.672 -0.339 -3.195 1.00 0.16 H new ATOM 0 HA2 GLY A 61 4.249 1.974 -4.898 1.00 0.20 H new ATOM 0 HA3 GLY A 61 4.917 1.925 -3.278 1.00 0.20 H new ATOM 740 N GLU A 62 6.873 2.763 -4.807 1.00 0.27 N ATOM 741 CA GLU A 62 8.185 3.033 -5.365 1.00 0.31 C ATOM 742 C GLU A 62 9.265 2.657 -4.362 1.00 0.25 C ATOM 743 O GLU A 62 9.051 2.750 -3.153 1.00 0.29 O ATOM 744 CB GLU A 62 8.302 4.517 -5.707 1.00 0.47 C ATOM 745 CG GLU A 62 7.242 5.008 -6.677 1.00 0.79 C ATOM 746 CD GLU A 62 7.245 6.513 -6.811 1.00 1.07 C ATOM 747 OE1 GLU A 62 8.025 7.043 -7.630 1.00 1.37 O ATOM 748 OE2 GLU A 62 6.462 7.179 -6.097 1.00 1.32 O ATOM 0 H GLU A 62 6.411 3.580 -4.408 1.00 0.27 H new ATOM 0 HA GLU A 62 8.315 2.439 -6.270 1.00 0.31 H new ATOM 0 HB2 GLU A 62 8.237 5.098 -4.787 1.00 0.47 H new ATOM 0 HB3 GLU A 62 9.287 4.705 -6.134 1.00 0.47 H new ATOM 0 HG2 GLU A 62 7.410 4.557 -7.655 1.00 0.79 H new ATOM 0 HG3 GLU A 62 6.260 4.677 -6.338 1.00 0.79 H new ATOM 755 N PRO A 63 10.418 2.181 -4.848 1.00 0.24 N ATOM 756 CA PRO A 63 11.592 1.954 -4.005 1.00 0.24 C ATOM 757 C PRO A 63 12.089 3.263 -3.400 1.00 0.21 C ATOM 758 O PRO A 63 12.633 4.117 -4.103 1.00 0.24 O ATOM 759 CB PRO A 63 12.635 1.376 -4.968 1.00 0.32 C ATOM 760 CG PRO A 63 11.857 0.900 -6.145 1.00 0.51 C ATOM 761 CD PRO A 63 10.658 1.797 -6.245 1.00 0.30 C ATOM 0 HA PRO A 63 11.380 1.292 -3.165 1.00 0.24 H new ATOM 0 HB2 PRO A 63 13.365 2.132 -5.258 1.00 0.32 H new ATOM 0 HB3 PRO A 63 13.189 0.559 -4.505 1.00 0.32 H new ATOM 0 HG2 PRO A 63 12.457 0.949 -7.054 1.00 0.51 H new ATOM 0 HG3 PRO A 63 11.556 -0.140 -6.018 1.00 0.51 H new ATOM 0 HD2 PRO A 63 10.854 2.665 -6.875 1.00 0.30 H new ATOM 0 HD3 PRO A 63 9.801 1.279 -6.675 1.00 0.30 H new ATOM 769 N MET A 64 11.907 3.411 -2.101 1.00 0.19 N ATOM 770 CA MET A 64 12.179 4.670 -1.426 1.00 0.20 C ATOM 771 C MET A 64 13.323 4.496 -0.436 1.00 0.21 C ATOM 772 O MET A 64 13.498 3.416 0.124 1.00 0.26 O ATOM 773 CB MET A 64 10.929 5.154 -0.695 1.00 0.24 C ATOM 774 CG MET A 64 9.702 5.243 -1.585 1.00 0.32 C ATOM 775 SD MET A 64 9.911 6.359 -2.986 1.00 0.62 S ATOM 776 CE MET A 64 9.881 7.945 -2.162 1.00 0.67 C ATOM 0 H MET A 64 11.569 2.670 -1.487 1.00 0.19 H new ATOM 0 HA MET A 64 12.464 5.413 -2.171 1.00 0.20 H new ATOM 0 HB2 MET A 64 10.718 4.478 0.134 1.00 0.24 H new ATOM 0 HB3 MET A 64 11.127 6.135 -0.264 1.00 0.24 H new ATOM 0 HG2 MET A 64 9.459 4.247 -1.956 1.00 0.32 H new ATOM 0 HG3 MET A 64 8.853 5.576 -0.988 1.00 0.32 H new ATOM 0 HE1 MET A 64 9.242 8.631 -2.717 1.00 0.67 H new ATOM 0 HE2 MET A 64 9.491 7.823 -1.152 1.00 0.67 H new ATOM 0 HE3 MET A 64 10.892 8.349 -2.114 1.00 0.67 H new ATOM 786 N PRO A 65 14.115 5.552 -0.204 1.00 0.23 N ATOM 787 CA PRO A 65 15.273 5.489 0.694 1.00 0.26 C ATOM 788 C PRO A 65 14.902 5.578 2.178 1.00 0.25 C ATOM 789 O PRO A 65 15.771 5.768 3.032 1.00 0.27 O ATOM 790 CB PRO A 65 16.092 6.710 0.277 1.00 0.31 C ATOM 791 CG PRO A 65 15.080 7.693 -0.203 1.00 0.32 C ATOM 792 CD PRO A 65 13.968 6.886 -0.820 1.00 0.29 C ATOM 0 HA PRO A 65 15.797 4.537 0.606 1.00 0.26 H new ATOM 0 HB2 PRO A 65 16.666 7.108 1.114 1.00 0.31 H new ATOM 0 HB3 PRO A 65 16.806 6.460 -0.508 1.00 0.31 H new ATOM 0 HG2 PRO A 65 14.708 8.302 0.621 1.00 0.32 H new ATOM 0 HG3 PRO A 65 15.516 8.376 -0.932 1.00 0.32 H new ATOM 0 HD2 PRO A 65 12.992 7.320 -0.605 1.00 0.29 H new ATOM 0 HD3 PRO A 65 14.063 6.838 -1.905 1.00 0.29 H new ATOM 800 N SER A 66 13.619 5.445 2.488 1.00 0.23 N ATOM 801 CA SER A 66 13.151 5.509 3.864 1.00 0.24 C ATOM 802 C SER A 66 11.839 4.742 3.996 1.00 0.22 C ATOM 803 O SER A 66 10.992 4.777 3.100 1.00 0.20 O ATOM 804 CB SER A 66 12.967 6.969 4.288 1.00 0.29 C ATOM 805 OG SER A 66 12.358 7.067 5.565 1.00 1.30 O ATOM 0 H SER A 66 12.881 5.291 1.800 1.00 0.23 H new ATOM 0 HA SER A 66 13.892 5.051 4.519 1.00 0.24 H new ATOM 0 HB2 SER A 66 13.936 7.468 4.307 1.00 0.29 H new ATOM 0 HB3 SER A 66 12.355 7.489 3.551 1.00 0.29 H new ATOM 0 HG SER A 66 12.256 8.011 5.807 1.00 1.30 H new ATOM 811 N VAL A 67 11.686 4.054 5.124 1.00 0.25 N ATOM 812 CA VAL A 67 10.551 3.163 5.343 1.00 0.26 C ATOM 813 C VAL A 67 9.239 3.931 5.467 1.00 0.25 C ATOM 814 O VAL A 67 8.177 3.403 5.144 1.00 0.29 O ATOM 815 CB VAL A 67 10.742 2.282 6.600 1.00 0.37 C ATOM 816 CG1 VAL A 67 11.923 1.342 6.424 1.00 1.14 C ATOM 817 CG2 VAL A 67 10.925 3.136 7.844 1.00 1.08 C ATOM 0 H VAL A 67 12.339 4.098 5.906 1.00 0.25 H new ATOM 0 HA VAL A 67 10.503 2.520 4.464 1.00 0.26 H new ATOM 0 HB VAL A 67 9.840 1.684 6.728 1.00 0.37 H new ATOM 0 HG11 VAL A 67 12.039 0.732 7.320 1.00 1.14 H new ATOM 0 HG12 VAL A 67 11.748 0.695 5.564 1.00 1.14 H new ATOM 0 HG13 VAL A 67 12.830 1.924 6.261 1.00 1.14 H new ATOM 0 HG21 VAL A 67 11.057 2.490 8.712 1.00 1.08 H new ATOM 0 HG22 VAL A 67 11.805 3.769 7.725 1.00 1.08 H new ATOM 0 HG23 VAL A 67 10.045 3.762 7.988 1.00 1.08 H new ATOM 827 N LYS A 68 9.312 5.175 5.930 1.00 0.29 N ATOM 828 CA LYS A 68 8.139 6.006 6.078 1.00 0.32 C ATOM 829 C LYS A 68 7.509 6.300 4.724 1.00 0.30 C ATOM 830 O LYS A 68 6.315 6.082 4.514 1.00 0.33 O ATOM 831 CB LYS A 68 8.544 7.314 6.736 1.00 0.41 C ATOM 832 CG LYS A 68 7.378 8.074 7.302 1.00 1.12 C ATOM 833 CD LYS A 68 7.761 9.495 7.669 1.00 1.56 C ATOM 834 CE LYS A 68 6.553 10.291 8.132 1.00 2.37 C ATOM 835 NZ LYS A 68 6.854 11.741 8.246 1.00 2.82 N ATOM 0 H LYS A 68 10.183 5.626 6.209 1.00 0.29 H new ATOM 0 HA LYS A 68 7.409 5.479 6.692 1.00 0.32 H new ATOM 0 HB2 LYS A 68 9.257 7.107 7.534 1.00 0.41 H new ATOM 0 HB3 LYS A 68 9.057 7.939 6.004 1.00 0.41 H new ATOM 0 HG2 LYS A 68 6.567 8.092 6.574 1.00 1.12 H new ATOM 0 HG3 LYS A 68 7.002 7.559 8.186 1.00 1.12 H new ATOM 0 HD2 LYS A 68 8.513 9.479 8.458 1.00 1.56 H new ATOM 0 HD3 LYS A 68 8.214 9.986 6.808 1.00 1.56 H new ATOM 0 HE2 LYS A 68 5.732 10.145 7.430 1.00 2.37 H new ATOM 0 HE3 LYS A 68 6.218 9.913 9.098 1.00 2.37 H new ATOM 0 HZ1 LYS A 68 6.004 12.248 8.564 1.00 2.82 H new ATOM 0 HZ2 LYS A 68 7.620 11.883 8.935 1.00 2.82 H new ATOM 0 HZ3 LYS A 68 7.149 12.108 7.319 1.00 2.82 H new ATOM 849 N LYS A 69 8.340 6.754 3.795 1.00 0.29 N ATOM 850 CA LYS A 69 7.867 7.183 2.490 1.00 0.32 C ATOM 851 C LYS A 69 7.618 5.985 1.588 1.00 0.24 C ATOM 852 O LYS A 69 6.935 6.096 0.569 1.00 0.24 O ATOM 853 CB LYS A 69 8.841 8.169 1.845 1.00 0.47 C ATOM 854 CG LYS A 69 10.293 7.749 1.938 1.00 0.57 C ATOM 855 CD LYS A 69 11.218 8.760 1.271 1.00 0.45 C ATOM 856 CE LYS A 69 11.093 10.140 1.898 1.00 0.90 C ATOM 857 NZ LYS A 69 11.977 11.135 1.241 1.00 1.36 N ATOM 0 H LYS A 69 9.349 6.834 3.924 1.00 0.29 H new ATOM 0 HA LYS A 69 6.919 7.703 2.629 1.00 0.32 H new ATOM 0 HB2 LYS A 69 8.575 8.292 0.795 1.00 0.47 H new ATOM 0 HB3 LYS A 69 8.724 9.143 2.320 1.00 0.47 H new ATOM 0 HG2 LYS A 69 10.572 7.636 2.986 1.00 0.57 H new ATOM 0 HG3 LYS A 69 10.420 6.774 1.468 1.00 0.57 H new ATOM 0 HD2 LYS A 69 12.249 8.417 1.351 1.00 0.45 H new ATOM 0 HD3 LYS A 69 10.984 8.821 0.208 1.00 0.45 H new ATOM 0 HE2 LYS A 69 10.058 10.475 1.831 1.00 0.90 H new ATOM 0 HE3 LYS A 69 11.341 10.080 2.958 1.00 0.90 H new ATOM 0 HZ1 LYS A 69 11.859 12.061 1.700 1.00 1.36 H new ATOM 0 HZ2 LYS A 69 12.967 10.829 1.327 1.00 1.36 H new ATOM 0 HZ3 LYS A 69 11.725 11.213 0.235 1.00 1.36 H new ATOM 871 N ALA A 70 8.187 4.842 1.960 1.00 0.21 N ATOM 872 CA ALA A 70 7.897 3.592 1.278 1.00 0.19 C ATOM 873 C ALA A 70 6.411 3.280 1.382 1.00 0.16 C ATOM 874 O ALA A 70 5.739 3.071 0.369 1.00 0.17 O ATOM 875 CB ALA A 70 8.725 2.458 1.865 1.00 0.21 C ATOM 0 H ALA A 70 8.851 4.759 2.730 1.00 0.21 H new ATOM 0 HA ALA A 70 8.162 3.695 0.226 1.00 0.19 H new ATOM 0 HB1 ALA A 70 8.494 1.530 1.342 1.00 0.21 H new ATOM 0 HB2 ALA A 70 9.785 2.685 1.751 1.00 0.21 H new ATOM 0 HB3 ALA A 70 8.490 2.346 2.923 1.00 0.21 H new ATOM 881 N LYS A 71 5.901 3.260 2.618 1.00 0.15 N ATOM 882 CA LYS A 71 4.482 3.055 2.884 1.00 0.17 C ATOM 883 C LYS A 71 3.634 4.085 2.149 1.00 0.16 C ATOM 884 O LYS A 71 2.697 3.728 1.434 1.00 0.17 O ATOM 885 CB LYS A 71 4.220 3.137 4.391 1.00 0.29 C ATOM 886 CG LYS A 71 4.963 2.077 5.190 1.00 0.92 C ATOM 887 CD LYS A 71 4.709 2.206 6.687 1.00 1.29 C ATOM 888 CE LYS A 71 5.298 3.489 7.260 1.00 1.99 C ATOM 889 NZ LYS A 71 5.125 3.565 8.736 1.00 2.42 N ATOM 0 H LYS A 71 6.464 3.386 3.459 1.00 0.15 H new ATOM 0 HA LYS A 71 4.203 2.066 2.522 1.00 0.17 H new ATOM 0 HB2 LYS A 71 4.512 4.124 4.750 1.00 0.29 H new ATOM 0 HB3 LYS A 71 3.150 3.035 4.573 1.00 0.29 H new ATOM 0 HG2 LYS A 71 4.654 1.087 4.854 1.00 0.92 H new ATOM 0 HG3 LYS A 71 6.032 2.160 4.996 1.00 0.92 H new ATOM 0 HD2 LYS A 71 3.636 2.185 6.875 1.00 1.29 H new ATOM 0 HD3 LYS A 71 5.140 1.348 7.203 1.00 1.29 H new ATOM 0 HE2 LYS A 71 6.359 3.543 7.015 1.00 1.99 H new ATOM 0 HE3 LYS A 71 4.819 4.349 6.793 1.00 1.99 H new ATOM 0 HZ1 LYS A 71 5.538 4.452 9.089 1.00 2.42 H new ATOM 0 HZ2 LYS A 71 4.112 3.539 8.969 1.00 2.42 H new ATOM 0 HZ3 LYS A 71 5.604 2.758 9.184 1.00 2.42 H new ATOM 903 N ASP A 72 3.976 5.358 2.331 1.00 0.19 N ATOM 904 CA ASP A 72 3.248 6.452 1.688 1.00 0.24 C ATOM 905 C ASP A 72 3.150 6.273 0.181 1.00 0.22 C ATOM 906 O ASP A 72 2.071 6.420 -0.388 1.00 0.23 O ATOM 907 CB ASP A 72 3.893 7.803 2.000 1.00 0.32 C ATOM 908 CG ASP A 72 3.444 8.368 3.330 1.00 1.06 C ATOM 909 OD1 ASP A 72 2.299 8.856 3.424 1.00 0.99 O ATOM 910 OD2 ASP A 72 4.236 8.319 4.295 1.00 2.01 O ATOM 0 H ASP A 72 4.753 5.659 2.919 1.00 0.19 H new ATOM 0 HA ASP A 72 2.238 6.431 2.098 1.00 0.24 H new ATOM 0 HB2 ASP A 72 4.977 7.692 2.004 1.00 0.32 H new ATOM 0 HB3 ASP A 72 3.648 8.510 1.208 1.00 0.32 H new ATOM 915 N SER A 73 4.262 5.940 -0.464 1.00 0.21 N ATOM 916 CA SER A 73 4.287 5.797 -1.915 1.00 0.24 C ATOM 917 C SER A 73 3.281 4.747 -2.378 1.00 0.20 C ATOM 918 O SER A 73 2.514 4.974 -3.317 1.00 0.24 O ATOM 919 CB SER A 73 5.696 5.414 -2.380 1.00 0.30 C ATOM 920 OG SER A 73 5.761 5.310 -3.791 1.00 1.14 O ATOM 0 H SER A 73 5.156 5.764 -0.006 1.00 0.21 H new ATOM 0 HA SER A 73 4.010 6.754 -2.357 1.00 0.24 H new ATOM 0 HB2 SER A 73 6.411 6.161 -2.035 1.00 0.30 H new ATOM 0 HB3 SER A 73 5.985 4.464 -1.929 1.00 0.30 H new ATOM 0 HG SER A 73 6.052 6.166 -4.169 1.00 1.14 H new ATOM 926 N ALA A 74 3.275 3.610 -1.699 1.00 0.16 N ATOM 927 CA ALA A 74 2.390 2.518 -2.065 1.00 0.17 C ATOM 928 C ALA A 74 0.940 2.886 -1.774 1.00 0.16 C ATOM 929 O ALA A 74 0.046 2.629 -2.578 1.00 0.17 O ATOM 930 CB ALA A 74 2.781 1.257 -1.319 1.00 0.18 C ATOM 0 H ALA A 74 3.872 3.421 -0.894 1.00 0.16 H new ATOM 0 HA ALA A 74 2.486 2.333 -3.135 1.00 0.17 H new ATOM 0 HB1 ALA A 74 2.111 0.445 -1.601 1.00 0.18 H new ATOM 0 HB2 ALA A 74 3.806 0.987 -1.573 1.00 0.18 H new ATOM 0 HB3 ALA A 74 2.708 1.432 -0.246 1.00 0.18 H new ATOM 936 N ALA A 75 0.726 3.489 -0.608 1.00 0.18 N ATOM 937 CA ALA A 75 -0.584 3.979 -0.205 1.00 0.21 C ATOM 938 C ALA A 75 -1.172 4.925 -1.252 1.00 0.21 C ATOM 939 O ALA A 75 -2.371 4.900 -1.503 1.00 0.24 O ATOM 940 CB ALA A 75 -0.495 4.675 1.144 1.00 0.26 C ATOM 0 H ALA A 75 1.458 3.651 0.083 1.00 0.18 H new ATOM 0 HA ALA A 75 -1.250 3.120 -0.118 1.00 0.21 H new ATOM 0 HB1 ALA A 75 -1.482 5.036 1.433 1.00 0.26 H new ATOM 0 HB2 ALA A 75 -0.133 3.971 1.893 1.00 0.26 H new ATOM 0 HB3 ALA A 75 0.194 5.517 1.074 1.00 0.26 H new ATOM 946 N VAL A 76 -0.330 5.747 -1.884 1.00 0.21 N ATOM 947 CA VAL A 76 -0.786 6.660 -2.929 1.00 0.25 C ATOM 948 C VAL A 76 -1.341 5.873 -4.115 1.00 0.20 C ATOM 949 O VAL A 76 -2.350 6.249 -4.712 1.00 0.21 O ATOM 950 CB VAL A 76 0.354 7.588 -3.415 1.00 0.36 C ATOM 951 CG1 VAL A 76 -0.102 8.456 -4.580 1.00 0.77 C ATOM 952 CG2 VAL A 76 0.854 8.460 -2.277 1.00 0.83 C ATOM 0 H VAL A 76 0.670 5.797 -1.689 1.00 0.21 H new ATOM 0 HA VAL A 76 -1.572 7.281 -2.499 1.00 0.25 H new ATOM 0 HB VAL A 76 1.173 6.957 -3.761 1.00 0.36 H new ATOM 0 HG11 VAL A 76 0.720 9.097 -4.900 1.00 0.77 H new ATOM 0 HG12 VAL A 76 -0.409 7.819 -5.410 1.00 0.77 H new ATOM 0 HG13 VAL A 76 -0.943 9.074 -4.266 1.00 0.77 H new ATOM 0 HG21 VAL A 76 1.655 9.105 -2.638 1.00 0.83 H new ATOM 0 HG22 VAL A 76 0.035 9.074 -1.902 1.00 0.83 H new ATOM 0 HG23 VAL A 76 1.232 7.828 -1.473 1.00 0.83 H new ATOM 962 N LEU A 77 -0.700 4.757 -4.422 1.00 0.19 N ATOM 963 CA LEU A 77 -1.115 3.919 -5.532 1.00 0.21 C ATOM 964 C LEU A 77 -2.331 3.095 -5.122 1.00 0.22 C ATOM 965 O LEU A 77 -3.110 2.634 -5.950 1.00 0.28 O ATOM 966 CB LEU A 77 0.041 3.011 -5.951 1.00 0.26 C ATOM 967 CG LEU A 77 1.368 3.734 -6.206 1.00 0.32 C ATOM 968 CD1 LEU A 77 2.422 2.758 -6.694 1.00 0.39 C ATOM 969 CD2 LEU A 77 1.185 4.861 -7.210 1.00 0.39 C ATOM 0 H LEU A 77 0.114 4.410 -3.914 1.00 0.19 H new ATOM 0 HA LEU A 77 -1.389 4.543 -6.383 1.00 0.21 H new ATOM 0 HB2 LEU A 77 0.195 2.262 -5.175 1.00 0.26 H new ATOM 0 HB3 LEU A 77 -0.245 2.477 -6.857 1.00 0.26 H new ATOM 0 HG LEU A 77 1.705 4.166 -5.264 1.00 0.32 H new ATOM 0 HD11 LEU A 77 3.357 3.290 -6.870 1.00 0.39 H new ATOM 0 HD12 LEU A 77 2.580 1.986 -5.941 1.00 0.39 H new ATOM 0 HD13 LEU A 77 2.088 2.296 -7.623 1.00 0.39 H new ATOM 0 HD21 LEU A 77 2.140 5.360 -7.375 1.00 0.39 H new ATOM 0 HD22 LEU A 77 0.821 4.453 -8.153 1.00 0.39 H new ATOM 0 HD23 LEU A 77 0.463 5.580 -6.823 1.00 0.39 H new ATOM 981 N LEU A 78 -2.459 2.894 -3.830 1.00 0.22 N ATOM 982 CA LEU A 78 -3.645 2.287 -3.255 1.00 0.27 C ATOM 983 C LEU A 78 -4.841 3.232 -3.375 1.00 0.27 C ATOM 984 O LEU A 78 -5.968 2.805 -3.630 1.00 0.29 O ATOM 985 CB LEU A 78 -3.374 1.966 -1.796 1.00 0.36 C ATOM 986 CG LEU A 78 -4.476 1.210 -1.073 1.00 0.35 C ATOM 987 CD1 LEU A 78 -4.455 -0.267 -1.453 1.00 0.77 C ATOM 988 CD2 LEU A 78 -4.317 1.409 0.424 1.00 0.81 C ATOM 0 H LEU A 78 -1.746 3.146 -3.146 1.00 0.22 H new ATOM 0 HA LEU A 78 -3.882 1.370 -3.795 1.00 0.27 H new ATOM 0 HB2 LEU A 78 -2.457 1.380 -1.736 1.00 0.36 H new ATOM 0 HB3 LEU A 78 -3.191 2.900 -1.265 1.00 0.36 H new ATOM 0 HG LEU A 78 -5.448 1.601 -1.373 1.00 0.35 H new ATOM 0 HD11 LEU A 78 -5.252 -0.790 -0.924 1.00 0.77 H new ATOM 0 HD12 LEU A 78 -4.605 -0.368 -2.528 1.00 0.77 H new ATOM 0 HD13 LEU A 78 -3.493 -0.700 -1.179 1.00 0.77 H new ATOM 0 HD21 LEU A 78 -5.105 0.869 0.949 1.00 0.81 H new ATOM 0 HD22 LEU A 78 -3.345 1.030 0.740 1.00 0.81 H new ATOM 0 HD23 LEU A 78 -4.387 2.471 0.659 1.00 0.81 H new ATOM 1000 N LEU A 79 -4.579 4.518 -3.194 1.00 0.30 N ATOM 1001 CA LEU A 79 -5.623 5.536 -3.256 1.00 0.38 C ATOM 1002 C LEU A 79 -6.231 5.651 -4.648 1.00 0.34 C ATOM 1003 O LEU A 79 -7.397 6.020 -4.783 1.00 0.37 O ATOM 1004 CB LEU A 79 -5.079 6.893 -2.808 1.00 0.48 C ATOM 1005 CG LEU A 79 -5.379 7.274 -1.353 1.00 0.68 C ATOM 1006 CD1 LEU A 79 -6.875 7.445 -1.140 1.00 1.61 C ATOM 1007 CD2 LEU A 79 -4.827 6.231 -0.397 1.00 1.08 C ATOM 0 H LEU A 79 -3.647 4.885 -3.002 1.00 0.30 H new ATOM 0 HA LEU A 79 -6.414 5.223 -2.575 1.00 0.38 H new ATOM 0 HB2 LEU A 79 -3.999 6.898 -2.952 1.00 0.48 H new ATOM 0 HB3 LEU A 79 -5.491 7.664 -3.460 1.00 0.48 H new ATOM 0 HG LEU A 79 -4.888 8.225 -1.146 1.00 0.68 H new ATOM 0 HD11 LEU A 79 -7.066 7.715 -0.101 1.00 1.61 H new ATOM 0 HD12 LEU A 79 -7.248 8.233 -1.794 1.00 1.61 H new ATOM 0 HD13 LEU A 79 -7.385 6.510 -1.371 1.00 1.61 H new ATOM 0 HD21 LEU A 79 -5.052 6.523 0.629 1.00 1.08 H new ATOM 0 HD22 LEU A 79 -5.285 5.265 -0.608 1.00 1.08 H new ATOM 0 HD23 LEU A 79 -3.747 6.156 -0.524 1.00 1.08 H new ATOM 1019 N GLU A 80 -5.460 5.342 -5.684 1.00 0.30 N ATOM 1020 CA GLU A 80 -6.012 5.366 -7.033 1.00 0.33 C ATOM 1021 C GLU A 80 -6.855 4.125 -7.274 1.00 0.27 C ATOM 1022 O GLU A 80 -7.842 4.171 -7.996 1.00 0.30 O ATOM 1023 CB GLU A 80 -4.938 5.506 -8.108 1.00 0.43 C ATOM 1024 CG GLU A 80 -3.808 4.522 -7.978 1.00 0.80 C ATOM 1025 CD GLU A 80 -2.738 4.727 -9.026 1.00 1.46 C ATOM 1026 OE1 GLU A 80 -2.849 4.127 -10.116 1.00 2.13 O ATOM 1027 OE2 GLU A 80 -1.786 5.494 -8.771 1.00 1.86 O ATOM 0 H GLU A 80 -4.477 5.079 -5.621 1.00 0.30 H new ATOM 0 HA GLU A 80 -6.643 6.252 -7.107 1.00 0.33 H new ATOM 0 HB2 GLU A 80 -5.401 5.384 -9.087 1.00 0.43 H new ATOM 0 HB3 GLU A 80 -4.532 6.517 -8.071 1.00 0.43 H new ATOM 0 HG2 GLU A 80 -3.363 4.613 -6.987 1.00 0.80 H new ATOM 0 HG3 GLU A 80 -4.202 3.509 -8.059 1.00 0.80 H new ATOM 1034 N LEU A 81 -6.475 3.026 -6.640 1.00 0.23 N ATOM 1035 CA LEU A 81 -7.260 1.803 -6.692 1.00 0.24 C ATOM 1036 C LEU A 81 -8.636 2.079 -6.094 1.00 0.25 C ATOM 1037 O LEU A 81 -9.666 1.747 -6.682 1.00 0.32 O ATOM 1038 CB LEU A 81 -6.539 0.686 -5.925 1.00 0.31 C ATOM 1039 CG LEU A 81 -7.081 -0.738 -6.122 1.00 0.41 C ATOM 1040 CD1 LEU A 81 -6.034 -1.759 -5.714 1.00 1.08 C ATOM 1041 CD2 LEU A 81 -8.355 -0.968 -5.319 1.00 1.17 C ATOM 0 H LEU A 81 -5.624 2.957 -6.082 1.00 0.23 H new ATOM 0 HA LEU A 81 -7.380 1.475 -7.725 1.00 0.24 H new ATOM 0 HB2 LEU A 81 -5.489 0.695 -6.216 1.00 0.31 H new ATOM 0 HB3 LEU A 81 -6.577 0.922 -4.862 1.00 0.31 H new ATOM 0 HG LEU A 81 -7.317 -0.856 -7.180 1.00 0.41 H new ATOM 0 HD11 LEU A 81 -6.430 -2.764 -5.858 1.00 1.08 H new ATOM 0 HD12 LEU A 81 -5.142 -1.629 -6.326 1.00 1.08 H new ATOM 0 HD13 LEU A 81 -5.777 -1.617 -4.664 1.00 1.08 H new ATOM 0 HD21 LEU A 81 -8.710 -1.986 -5.483 1.00 1.17 H new ATOM 0 HD22 LEU A 81 -8.148 -0.822 -4.259 1.00 1.17 H new ATOM 0 HD23 LEU A 81 -9.120 -0.261 -5.640 1.00 1.17 H new ATOM 1053 N LEU A 82 -8.627 2.721 -4.930 1.00 0.28 N ATOM 1054 CA LEU A 82 -9.843 3.119 -4.231 1.00 0.41 C ATOM 1055 C LEU A 82 -10.555 4.279 -4.932 1.00 0.46 C ATOM 1056 O LEU A 82 -11.640 4.689 -4.522 1.00 0.63 O ATOM 1057 CB LEU A 82 -9.488 3.514 -2.797 1.00 0.50 C ATOM 1058 CG LEU A 82 -9.592 2.395 -1.756 1.00 0.59 C ATOM 1059 CD1 LEU A 82 -9.020 1.084 -2.276 1.00 0.86 C ATOM 1060 CD2 LEU A 82 -8.885 2.804 -0.475 1.00 1.15 C ATOM 0 H LEU A 82 -7.770 2.981 -4.442 1.00 0.28 H new ATOM 0 HA LEU A 82 -10.529 2.272 -4.232 1.00 0.41 H new ATOM 0 HB2 LEU A 82 -8.469 3.901 -2.788 1.00 0.50 H new ATOM 0 HB3 LEU A 82 -10.142 4.331 -2.492 1.00 0.50 H new ATOM 0 HG LEU A 82 -10.650 2.234 -1.549 1.00 0.59 H new ATOM 0 HD11 LEU A 82 -9.113 0.316 -1.508 1.00 0.86 H new ATOM 0 HD12 LEU A 82 -9.569 0.775 -3.166 1.00 0.86 H new ATOM 0 HD13 LEU A 82 -7.968 1.220 -2.527 1.00 0.86 H new ATOM 0 HD21 LEU A 82 -8.966 2.001 0.257 1.00 1.15 H new ATOM 0 HD22 LEU A 82 -7.833 2.999 -0.686 1.00 1.15 H new ATOM 0 HD23 LEU A 82 -9.348 3.707 -0.076 1.00 1.15 H new ATOM 1072 N ASN A 83 -9.947 4.804 -5.983 1.00 0.45 N ATOM 1073 CA ASN A 83 -10.540 5.901 -6.740 1.00 0.55 C ATOM 1074 C ASN A 83 -11.329 5.344 -7.918 1.00 0.53 C ATOM 1075 O ASN A 83 -12.147 6.032 -8.530 1.00 0.59 O ATOM 1076 CB ASN A 83 -9.443 6.850 -7.234 1.00 0.67 C ATOM 1077 CG ASN A 83 -9.989 8.120 -7.861 1.00 0.85 C ATOM 1078 OD1 ASN A 83 -10.264 8.168 -9.059 1.00 1.37 O ATOM 1079 ND2 ASN A 83 -10.128 9.162 -7.058 1.00 1.46 N ATOM 0 H ASN A 83 -9.042 4.490 -6.334 1.00 0.45 H new ATOM 0 HA ASN A 83 -11.217 6.459 -6.094 1.00 0.55 H new ATOM 0 HB2 ASN A 83 -8.796 7.114 -6.397 1.00 0.67 H new ATOM 0 HB3 ASN A 83 -8.823 6.330 -7.964 1.00 0.67 H new ATOM 0 HD21 ASN A 83 -10.475 10.047 -7.427 1.00 1.46 H new ATOM 0 HD22 ASN A 83 -9.888 9.080 -6.070 1.00 1.46 H new ATOM 1086 N LYS A 84 -11.088 4.076 -8.204 1.00 0.50 N ATOM 1087 CA LYS A 84 -11.686 3.403 -9.342 1.00 0.58 C ATOM 1088 C LYS A 84 -12.659 2.333 -8.872 1.00 1.18 C ATOM 1089 O LYS A 84 -12.717 1.238 -9.428 1.00 1.86 O ATOM 1090 CB LYS A 84 -10.579 2.775 -10.185 1.00 1.18 C ATOM 1091 CG LYS A 84 -9.415 3.717 -10.414 1.00 1.90 C ATOM 1092 CD LYS A 84 -8.213 3.020 -11.033 1.00 2.86 C ATOM 1093 CE LYS A 84 -8.516 2.456 -12.411 1.00 3.49 C ATOM 1094 NZ LYS A 84 -7.319 1.807 -13.011 1.00 4.17 N ATOM 0 H LYS A 84 -10.470 3.483 -7.651 1.00 0.50 H new ATOM 0 HA LYS A 84 -12.238 4.126 -9.943 1.00 0.58 H new ATOM 0 HB2 LYS A 84 -10.219 1.872 -9.691 1.00 1.18 H new ATOM 0 HB3 LYS A 84 -10.989 2.470 -11.148 1.00 1.18 H new ATOM 0 HG2 LYS A 84 -9.734 4.531 -11.065 1.00 1.90 H new ATOM 0 HG3 LYS A 84 -9.122 4.164 -9.464 1.00 1.90 H new ATOM 0 HD2 LYS A 84 -7.385 3.726 -11.106 1.00 2.86 H new ATOM 0 HD3 LYS A 84 -7.887 2.213 -10.377 1.00 2.86 H new ATOM 0 HE2 LYS A 84 -9.326 1.730 -12.338 1.00 3.49 H new ATOM 0 HE3 LYS A 84 -8.863 3.256 -13.064 1.00 3.49 H new ATOM 0 HZ1 LYS A 84 -7.561 1.433 -13.951 1.00 4.17 H new ATOM 0 HZ2 LYS A 84 -6.555 2.506 -13.103 1.00 4.17 H new ATOM 0 HZ3 LYS A 84 -7.003 1.027 -12.399 1.00 4.17 H new ATOM 1108 N THR A 85 -13.414 2.656 -7.842 1.00 1.78 N ATOM 1109 CA THR A 85 -14.352 1.712 -7.255 1.00 2.69 C ATOM 1110 C THR A 85 -15.786 2.154 -7.512 1.00 3.28 C ATOM 1111 O THR A 85 -16.263 3.067 -6.808 1.00 3.79 O ATOM 1112 CB THR A 85 -14.119 1.554 -5.738 1.00 3.20 C ATOM 1113 OG1 THR A 85 -14.093 2.841 -5.105 1.00 3.79 O ATOM 1114 CG2 THR A 85 -12.815 0.820 -5.460 1.00 2.93 C ATOM 1115 OXT THR A 85 -16.427 1.602 -8.430 1.00 3.62 O ATOM 0 H THR A 85 -13.398 3.570 -7.389 1.00 1.78 H new ATOM 0 HA THR A 85 -14.183 0.745 -7.730 1.00 2.69 H new ATOM 0 HB THR A 85 -14.941 0.966 -5.330 1.00 3.20 H new ATOM 0 HG1 THR A 85 -14.833 3.387 -5.443 1.00 3.79 H new ATOM 0 HG21 THR A 85 -12.675 0.722 -4.383 1.00 2.93 H new ATOM 0 HG22 THR A 85 -12.852 -0.171 -5.913 1.00 2.93 H new ATOM 0 HG23 THR A 85 -11.983 1.382 -5.884 1.00 2.93 H new TER 1123 THR A 85