USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 381 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 Single : A 23 THR OG1 : rot 33:sc= 0.0616 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -37:sc= 1.07 USER MOD Single : A 28 THR OG1 : rot 180:sc= -1.15 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -3.12! C(o=-3.1!,f=-5.7!) USER MOD Single : A 39 MET CE :methyl 162:sc= -6.93! (180deg=-8.73!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 151:sc= -3.23! (180deg=-6.61!) USER MOD Single : A 48 GLN : amide:sc= 0.0828 X(o=0.083,f=-0.15) USER MOD Single : A 52 ASN :FLIP amide:sc= -3.51! C(o=-7.2!,f=-3.5!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -115:sc= -0.761! (180deg=-3.54!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 0.298 K(o=0.3,f=-3.1!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot -70:sc= -1.74! USER MOD Single : A 77 LYS NZ :NH3+ -148:sc= 0.645 (180deg=-0.00819) USER MOD Single : A 78 HIS :FLIP no HD1:sc= -1.2 F(o=-2.5,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 23 -9.001 -7.310 -5.042 1.00 12.87 N ATOM 2 CA THR A 23 -7.934 -6.479 -5.577 1.00 12.40 C ATOM 3 C THR A 23 -8.145 -5.018 -5.194 1.00 11.26 C ATOM 4 O THR A 23 -7.207 -4.216 -5.176 1.00 10.91 O ATOM 5 CB THR A 23 -7.858 -6.604 -7.108 1.00 13.02 C ATOM 6 OG1 THR A 23 -7.584 -7.963 -7.469 1.00 14.04 O ATOM 7 CG2 THR A 23 -6.782 -5.697 -7.680 1.00 13.11 C ATOM 0 HA THR A 23 -6.995 -6.828 -5.147 1.00 12.40 H new ATOM 0 HB THR A 23 -8.819 -6.299 -7.523 1.00 13.02 H new ATOM 0 HG1 THR A 23 -7.999 -8.565 -6.816 1.00 14.04 H new ATOM 0 HG21 THR A 23 -6.752 -5.807 -8.764 1.00 13.11 H new ATOM 0 HG22 THR A 23 -7.007 -4.661 -7.427 1.00 13.11 H new ATOM 0 HG23 THR A 23 -5.814 -5.971 -7.260 1.00 13.11 H new ATOM 13 N SER A 24 -9.377 -4.687 -4.848 1.00 10.84 N ATOM 14 CA SER A 24 -9.723 -3.332 -4.463 1.00 9.88 C ATOM 15 C SER A 24 -10.155 -3.283 -3.000 1.00 8.88 C ATOM 16 O SER A 24 -10.255 -4.321 -2.343 1.00 8.94 O ATOM 17 CB SER A 24 -10.840 -2.815 -5.366 1.00 10.08 C ATOM 18 OG SER A 24 -10.605 -3.180 -6.718 1.00 11.21 O ATOM 0 H SER A 24 -10.158 -5.343 -4.826 1.00 10.84 H new ATOM 0 HA SER A 24 -8.846 -2.695 -4.578 1.00 9.88 H new ATOM 0 HB2 SER A 24 -11.797 -3.220 -5.036 1.00 10.08 H new ATOM 0 HB3 SER A 24 -10.907 -1.730 -5.284 1.00 10.08 H new ATOM 0 HG SER A 24 -11.333 -2.841 -7.280 1.00 11.21 H new ATOM 24 N SER A 25 -10.384 -2.083 -2.488 1.00 8.15 N ATOM 25 CA SER A 25 -10.814 -1.915 -1.109 1.00 7.30 C ATOM 26 C SER A 25 -11.370 -0.513 -0.888 1.00 6.57 C ATOM 27 O SER A 25 -11.480 -0.051 0.246 1.00 5.75 O ATOM 28 CB SER A 25 -9.648 -2.157 -0.152 1.00 6.88 C ATOM 29 OG SER A 25 -8.996 -3.383 -0.439 1.00 7.76 O ATOM 0 H SER A 25 -10.279 -1.211 -3.007 1.00 8.15 H new ATOM 0 HA SER A 25 -11.599 -2.645 -0.909 1.00 7.30 H new ATOM 0 HB2 SER A 25 -8.935 -1.336 -0.228 1.00 6.88 H new ATOM 0 HB3 SER A 25 -10.013 -2.168 0.875 1.00 6.88 H new ATOM 0 HG SER A 25 -9.659 -4.049 -0.715 1.00 7.76 H new ATOM 35 N LEU A 26 -11.724 0.161 -1.974 1.00 7.14 N ATOM 36 CA LEU A 26 -12.248 1.515 -1.889 1.00 6.89 C ATOM 37 C LEU A 26 -13.289 1.603 -0.789 1.00 6.55 C ATOM 38 O LEU A 26 -13.403 2.611 -0.090 1.00 6.21 O ATOM 39 CB LEU A 26 -12.845 1.962 -3.225 1.00 8.07 C ATOM 40 CG LEU A 26 -11.828 2.460 -4.251 1.00 8.57 C ATOM 41 CD1 LEU A 26 -11.034 1.301 -4.829 1.00 8.82 C ATOM 42 CD2 LEU A 26 -12.532 3.234 -5.349 1.00 8.94 C ATOM 0 H LEU A 26 -11.657 -0.208 -2.922 1.00 7.14 H new ATOM 0 HA LEU A 26 -11.422 2.185 -1.651 1.00 6.89 H new ATOM 0 HB2 LEU A 26 -13.396 1.127 -3.657 1.00 8.07 H new ATOM 0 HB3 LEU A 26 -13.567 2.756 -3.036 1.00 8.07 H new ATOM 0 HG LEU A 26 -11.127 3.128 -3.751 1.00 8.57 H new ATOM 0 HD11 LEU A 26 -10.316 1.679 -5.557 1.00 8.82 H new ATOM 0 HD12 LEU A 26 -10.502 0.789 -4.027 1.00 8.82 H new ATOM 0 HD13 LEU A 26 -11.713 0.603 -5.318 1.00 8.82 H new ATOM 0 HD21 LEU A 26 -11.798 3.584 -6.075 1.00 8.94 H new ATOM 0 HD22 LEU A 26 -13.253 2.585 -5.846 1.00 8.94 H new ATOM 0 HD23 LEU A 26 -13.051 4.089 -4.916 1.00 8.94 H new ATOM 50 N GLU A 27 -14.035 0.532 -0.621 1.00 6.94 N ATOM 51 CA GLU A 27 -15.058 0.497 0.399 1.00 7.02 C ATOM 52 C GLU A 27 -14.478 0.940 1.734 1.00 6.28 C ATOM 53 O GLU A 27 -15.107 1.689 2.478 1.00 6.42 O ATOM 54 CB GLU A 27 -15.635 -0.910 0.525 1.00 8.04 C ATOM 55 CG GLU A 27 -14.606 -1.954 0.923 1.00 8.35 C ATOM 56 CD GLU A 27 -15.197 -3.345 1.000 1.00 9.32 C ATOM 57 OE1 GLU A 27 -15.680 -3.728 2.087 1.00 9.81 O ATOM 58 OE2 GLU A 27 -15.176 -4.066 -0.024 1.00 9.75 O ATOM 0 H GLU A 27 -13.952 -0.321 -1.175 1.00 6.94 H new ATOM 0 HA GLU A 27 -15.858 1.180 0.113 1.00 7.02 H new ATOM 0 HB2 GLU A 27 -16.436 -0.901 1.264 1.00 8.04 H new ATOM 0 HB3 GLU A 27 -16.083 -1.197 -0.426 1.00 8.04 H new ATOM 0 HG2 GLU A 27 -13.789 -1.949 0.202 1.00 8.35 H new ATOM 0 HG3 GLU A 27 -14.179 -1.689 1.890 1.00 8.35 H new ATOM 65 N THR A 28 -13.273 0.484 2.024 1.00 5.77 N ATOM 66 CA THR A 28 -12.619 0.827 3.269 1.00 5.34 C ATOM 67 C THR A 28 -11.438 1.764 3.052 1.00 4.42 C ATOM 68 O THR A 28 -10.872 2.287 4.008 1.00 4.45 O ATOM 69 CB THR A 28 -12.135 -0.436 3.989 1.00 6.15 C ATOM 70 OG1 THR A 28 -13.089 -1.491 3.798 1.00 6.89 O ATOM 71 CG2 THR A 28 -11.946 -0.175 5.472 1.00 6.42 C ATOM 0 H THR A 28 -12.729 -0.125 1.413 1.00 5.77 H new ATOM 0 HA THR A 28 -13.357 1.342 3.884 1.00 5.34 H new ATOM 0 HB THR A 28 -11.173 -0.729 3.569 1.00 6.15 H new ATOM 0 HG1 THR A 28 -12.779 -2.299 4.257 1.00 6.89 H new ATOM 0 HG21 THR A 28 -11.602 -1.086 5.961 1.00 6.42 H new ATOM 0 HG22 THR A 28 -11.206 0.613 5.611 1.00 6.42 H new ATOM 0 HG23 THR A 28 -12.894 0.136 5.910 1.00 6.42 H new ATOM 77 N ILE A 29 -11.049 1.958 1.801 1.00 4.01 N ATOM 78 CA ILE A 29 -9.935 2.834 1.493 1.00 3.56 C ATOM 79 C ILE A 29 -10.238 4.258 1.915 1.00 3.24 C ATOM 80 O ILE A 29 -10.632 5.116 1.123 1.00 3.39 O ATOM 81 CB ILE A 29 -9.562 2.768 0.010 1.00 3.83 C ATOM 82 CG1 ILE A 29 -8.940 1.408 -0.285 1.00 4.31 C ATOM 83 CG2 ILE A 29 -8.605 3.888 -0.361 1.00 4.34 C ATOM 84 CD1 ILE A 29 -8.807 1.103 -1.761 1.00 5.20 C ATOM 0 H ILE A 29 -11.487 1.523 0.989 1.00 4.01 H new ATOM 0 HA ILE A 29 -9.073 2.486 2.062 1.00 3.56 H new ATOM 0 HB ILE A 29 -10.462 2.895 -0.592 1.00 3.83 H new ATOM 0 HG12 ILE A 29 -7.953 1.363 0.176 1.00 4.31 H new ATOM 0 HG13 ILE A 29 -9.546 0.633 0.183 1.00 4.31 H new ATOM 0 HG21 ILE A 29 -8.356 3.818 -1.420 1.00 4.34 H new ATOM 0 HG22 ILE A 29 -9.077 4.850 -0.162 1.00 4.34 H new ATOM 0 HG23 ILE A 29 -7.695 3.800 0.232 1.00 4.34 H new ATOM 0 HD11 ILE A 29 -8.356 0.119 -1.890 1.00 5.20 H new ATOM 0 HD12 ILE A 29 -9.793 1.114 -2.225 1.00 5.20 H new ATOM 0 HD13 ILE A 29 -8.175 1.856 -2.233 1.00 5.20 H new ATOM 91 N GLU A 30 -10.051 4.461 3.193 1.00 3.49 N ATOM 92 CA GLU A 30 -10.248 5.713 3.871 1.00 3.95 C ATOM 93 C GLU A 30 -9.525 5.526 5.182 1.00 4.11 C ATOM 94 O GLU A 30 -9.989 5.902 6.261 1.00 4.90 O ATOM 95 CB GLU A 30 -11.733 5.941 4.108 1.00 4.63 C ATOM 96 CG GLU A 30 -12.611 5.568 2.923 1.00 4.77 C ATOM 97 CD GLU A 30 -14.083 5.590 3.265 1.00 5.42 C ATOM 98 OE1 GLU A 30 -14.418 5.591 4.466 1.00 5.89 O ATOM 99 OE2 GLU A 30 -14.921 5.597 2.333 1.00 5.77 O ATOM 0 H GLU A 30 -9.741 3.718 3.820 1.00 3.49 H new ATOM 0 HA GLU A 30 -9.882 6.572 3.309 1.00 3.95 H new ATOM 0 HB2 GLU A 30 -12.046 5.361 4.976 1.00 4.63 H new ATOM 0 HB3 GLU A 30 -11.895 6.991 4.351 1.00 4.63 H new ATOM 0 HG2 GLU A 30 -12.421 6.260 2.102 1.00 4.77 H new ATOM 0 HG3 GLU A 30 -12.338 4.573 2.571 1.00 4.77 H new ATOM 106 N GLY A 31 -8.369 4.908 5.041 1.00 3.73 N ATOM 107 CA GLY A 31 -7.568 4.511 6.167 1.00 4.17 C ATOM 108 C GLY A 31 -7.756 3.025 6.360 1.00 3.45 C ATOM 109 O GLY A 31 -7.748 2.513 7.481 1.00 3.82 O ATOM 0 H GLY A 31 -7.963 4.669 4.136 1.00 3.73 H new ATOM 0 HA2 GLY A 31 -6.518 4.744 5.991 1.00 4.17 H new ATOM 0 HA3 GLY A 31 -7.870 5.055 7.062 1.00 4.17 H new ATOM 113 N VAL A 32 -7.950 2.351 5.224 1.00 2.72 N ATOM 114 CA VAL A 32 -8.186 0.931 5.146 1.00 2.24 C ATOM 115 C VAL A 32 -7.227 0.123 6.011 1.00 2.14 C ATOM 116 O VAL A 32 -6.945 0.485 7.148 1.00 2.77 O ATOM 117 CB VAL A 32 -8.109 0.515 3.665 1.00 2.31 C ATOM 118 CG1 VAL A 32 -6.696 0.638 3.116 1.00 2.61 C ATOM 119 CG2 VAL A 32 -8.668 -0.868 3.456 1.00 2.78 C ATOM 0 H VAL A 32 -7.945 2.805 4.311 1.00 2.72 H new ATOM 0 HA VAL A 32 -9.177 0.714 5.545 1.00 2.24 H new ATOM 0 HB VAL A 32 -8.731 1.209 3.100 1.00 2.31 H new ATOM 0 HG11 VAL A 32 -6.685 0.335 2.069 1.00 2.61 H new ATOM 0 HG12 VAL A 32 -6.362 1.672 3.198 1.00 2.61 H new ATOM 0 HG13 VAL A 32 -6.027 -0.005 3.687 1.00 2.61 H new ATOM 0 HG21 VAL A 32 -8.599 -1.133 2.401 1.00 2.78 H new ATOM 0 HG22 VAL A 32 -8.098 -1.584 4.047 1.00 2.78 H new ATOM 0 HG23 VAL A 32 -9.712 -0.889 3.768 1.00 2.78 H new ATOM 125 N GLY A 33 -6.717 -0.974 5.481 1.00 1.69 N ATOM 126 CA GLY A 33 -5.846 -1.810 6.270 1.00 1.86 C ATOM 127 C GLY A 33 -6.308 -3.256 6.314 1.00 1.69 C ATOM 128 O GLY A 33 -5.485 -4.160 6.289 1.00 1.88 O ATOM 0 H GLY A 33 -6.888 -1.298 4.529 1.00 1.69 H new ATOM 0 HA2 GLY A 33 -4.837 -1.767 5.860 1.00 1.86 H new ATOM 0 HA3 GLY A 33 -5.794 -1.418 7.286 1.00 1.86 H new ATOM 132 N PRO A 34 -7.625 -3.511 6.370 1.00 1.60 N ATOM 133 CA PRO A 34 -8.165 -4.864 6.417 1.00 1.62 C ATOM 134 C PRO A 34 -7.351 -5.855 5.590 1.00 1.33 C ATOM 135 O PRO A 34 -6.881 -6.871 6.107 1.00 1.51 O ATOM 136 CB PRO A 34 -9.576 -4.704 5.833 1.00 1.79 C ATOM 137 CG PRO A 34 -9.798 -3.233 5.652 1.00 1.90 C ATOM 138 CD PRO A 34 -8.711 -2.531 6.410 1.00 1.84 C ATOM 0 HA PRO A 34 -8.149 -5.270 7.428 1.00 1.62 H new ATOM 0 HB2 PRO A 34 -9.664 -5.229 4.882 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -10.323 -5.130 6.503 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -9.767 -2.965 4.596 1.00 1.90 H new ATOM 0 HG3 PRO A 34 -10.779 -2.942 6.026 1.00 1.90 H new ATOM 0 HD2 PRO A 34 -8.428 -1.590 5.938 1.00 1.84 H new ATOM 0 HD3 PRO A 34 -9.012 -2.298 7.431 1.00 1.84 H new ATOM 146 N LYS A 35 -7.183 -5.564 4.309 1.00 1.11 N ATOM 147 CA LYS A 35 -6.426 -6.444 3.421 1.00 0.99 C ATOM 148 C LYS A 35 -5.606 -5.628 2.436 1.00 0.77 C ATOM 149 O LYS A 35 -4.577 -6.069 1.924 1.00 0.72 O ATOM 150 CB LYS A 35 -7.379 -7.338 2.642 1.00 1.27 C ATOM 151 CG LYS A 35 -8.285 -6.562 1.704 1.00 1.65 C ATOM 152 CD LYS A 35 -8.418 -7.247 0.359 1.00 2.10 C ATOM 153 CE LYS A 35 -9.240 -8.517 0.460 1.00 2.80 C ATOM 154 NZ LYS A 35 -9.157 -9.323 -0.784 1.00 3.09 N ATOM 0 H LYS A 35 -7.558 -4.729 3.859 1.00 1.11 H new ATOM 0 HA LYS A 35 -5.759 -7.053 4.031 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -6.801 -8.061 2.066 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -7.991 -7.906 3.343 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -9.271 -6.454 2.157 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -7.887 -5.557 1.563 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -8.885 -6.566 -0.353 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -7.427 -7.484 -0.029 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -8.889 -9.112 1.303 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -10.281 -8.262 0.660 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -9.731 -10.184 -0.679 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -9.515 -8.764 -1.585 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -8.167 -9.587 -0.961 1.00 3.09 H new ATOM 168 N ARG A 36 -6.087 -4.434 2.180 1.00 0.85 N ATOM 169 CA ARG A 36 -5.469 -3.522 1.260 1.00 0.99 C ATOM 170 C ARG A 36 -3.963 -3.425 1.465 1.00 0.92 C ATOM 171 O ARG A 36 -3.207 -3.228 0.516 1.00 0.97 O ATOM 172 CB ARG A 36 -6.095 -2.164 1.461 1.00 1.30 C ATOM 173 CG ARG A 36 -5.387 -1.094 0.703 1.00 2.08 C ATOM 174 CD ARG A 36 -5.954 -0.951 -0.687 1.00 1.96 C ATOM 175 NE ARG A 36 -6.794 -2.088 -1.062 1.00 2.69 N ATOM 176 CZ ARG A 36 -6.775 -2.665 -2.260 1.00 3.46 C ATOM 177 NH1 ARG A 36 -6.054 -2.151 -3.248 1.00 3.76 N ATOM 178 NH2 ARG A 36 -7.512 -3.739 -2.482 1.00 4.32 N ATOM 0 H ARG A 36 -6.934 -4.067 2.615 1.00 0.85 H new ATOM 0 HA ARG A 36 -5.629 -3.888 0.246 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -7.138 -2.198 1.147 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -6.089 -1.918 2.523 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -5.476 -0.147 1.235 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -4.324 -1.328 0.644 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -6.540 -0.034 -0.746 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -5.137 -0.854 -1.402 1.00 1.96 H new ATOM 0 HE ARG A 36 -7.434 -2.462 -0.361 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -5.506 -1.304 -3.093 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -6.047 -2.602 -4.163 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -8.092 -4.122 -1.736 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -7.500 -4.185 -3.399 1.00 4.32 H new ATOM 190 N ARG A 37 -3.532 -3.569 2.699 1.00 0.98 N ATOM 191 CA ARG A 37 -2.122 -3.464 3.022 1.00 1.15 C ATOM 192 C ARG A 37 -1.455 -4.813 2.895 1.00 0.98 C ATOM 193 O ARG A 37 -0.237 -4.925 2.751 1.00 1.10 O ATOM 194 CB ARG A 37 -1.982 -2.922 4.426 1.00 1.43 C ATOM 195 CG ARG A 37 -3.006 -1.854 4.710 1.00 1.65 C ATOM 196 CD ARG A 37 -2.821 -0.655 3.806 1.00 2.38 C ATOM 197 NE ARG A 37 -3.209 0.580 4.470 1.00 2.87 N ATOM 198 CZ ARG A 37 -2.409 1.634 4.586 1.00 3.44 C ATOM 199 NH1 ARG A 37 -1.175 1.588 4.102 1.00 3.74 N ATOM 200 NH2 ARG A 37 -2.825 2.722 5.216 1.00 4.10 N ATOM 0 H ARG A 37 -4.137 -3.759 3.498 1.00 0.98 H new ATOM 0 HA ARG A 37 -1.632 -2.784 2.325 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -2.094 -3.735 5.144 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -0.981 -2.513 4.561 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -4.007 -2.263 4.574 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -2.928 -1.541 5.751 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -1.778 -0.590 3.495 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -3.415 -0.785 2.902 1.00 2.38 H new ATOM 0 HE ARG A 37 -4.146 0.640 4.868 1.00 2.87 H new ATOM 0 HH11 ARG A 37 -0.840 0.743 3.640 1.00 3.74 H new ATOM 0 HH12 ARG A 37 -0.562 2.398 4.192 1.00 3.74 H new ATOM 0 HH21 ARG A 37 -3.763 2.753 5.615 1.00 4.10 H new ATOM 0 HH22 ARG A 37 -2.207 3.529 5.303 1.00 4.10 H new ATOM 212 N GLN A 38 -2.278 -5.831 2.940 1.00 0.83 N ATOM 213 CA GLN A 38 -1.821 -7.186 2.813 1.00 0.84 C ATOM 214 C GLN A 38 -1.540 -7.455 1.353 1.00 0.68 C ATOM 215 O GLN A 38 -0.607 -8.181 0.997 1.00 0.73 O ATOM 216 CB GLN A 38 -2.882 -8.146 3.342 1.00 0.91 C ATOM 217 CG GLN A 38 -3.361 -9.158 2.311 1.00 1.48 C ATOM 218 CD GLN A 38 -4.459 -10.055 2.844 1.00 1.79 C ATOM 219 OE1 GLN A 38 -5.645 -9.767 2.685 1.00 2.13 O ATOM 220 NE2 GLN A 38 -4.078 -11.141 3.489 1.00 2.29 N ATOM 0 H GLN A 38 -3.286 -5.739 3.066 1.00 0.83 H new ATOM 0 HA GLN A 38 -0.912 -7.336 3.396 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -2.479 -8.680 4.202 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -3.737 -7.569 3.696 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -3.724 -8.629 1.430 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -2.519 -9.771 1.990 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -3.085 -11.346 3.600 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -4.776 -11.776 3.876 1.00 2.29 H new ATOM 228 N MET A 39 -2.346 -6.832 0.504 1.00 0.59 N ATOM 229 CA MET A 39 -2.194 -6.984 -0.925 1.00 0.57 C ATOM 230 C MET A 39 -0.750 -6.744 -1.305 1.00 0.45 C ATOM 231 O MET A 39 -0.128 -7.567 -1.975 1.00 0.46 O ATOM 232 CB MET A 39 -3.104 -6.023 -1.681 1.00 0.72 C ATOM 233 CG MET A 39 -4.568 -6.418 -1.632 1.00 0.86 C ATOM 234 SD MET A 39 -5.543 -5.624 -2.922 1.00 1.35 S ATOM 235 CE MET A 39 -4.688 -6.223 -4.380 1.00 2.17 C ATOM 0 H MET A 39 -3.110 -6.218 0.786 1.00 0.59 H new ATOM 0 HA MET A 39 -2.481 -7.999 -1.199 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.991 -5.022 -1.264 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.783 -5.973 -2.721 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.652 -7.500 -1.732 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.979 -6.155 -0.657 1.00 0.86 H new ATOM 0 HE1 MET A 39 -5.328 -6.100 -5.253 1.00 2.17 H new ATOM 0 HE2 MET A 39 -3.768 -5.655 -4.522 1.00 2.17 H new ATOM 0 HE3 MET A 39 -4.447 -7.278 -4.252 1.00 2.17 H new ATOM 245 N LEU A 40 -0.215 -5.614 -0.868 1.00 0.43 N ATOM 246 CA LEU A 40 1.168 -5.285 -1.152 1.00 0.39 C ATOM 247 C LEU A 40 2.046 -6.455 -0.758 1.00 0.32 C ATOM 248 O LEU A 40 2.738 -7.038 -1.584 1.00 0.33 O ATOM 249 CB LEU A 40 1.607 -4.040 -0.387 1.00 0.51 C ATOM 250 CG LEU A 40 0.659 -2.850 -0.487 1.00 0.73 C ATOM 251 CD1 LEU A 40 -0.361 -3.062 -1.594 1.00 1.45 C ATOM 252 CD2 LEU A 40 -0.037 -2.639 0.838 1.00 0.91 C ATOM 0 H LEU A 40 -0.716 -4.915 -0.319 1.00 0.43 H new ATOM 0 HA LEU A 40 1.265 -5.081 -2.218 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.726 -4.302 0.664 1.00 0.51 H new ATOM 0 HB3 LEU A 40 2.587 -3.735 -0.753 1.00 0.51 H new ATOM 0 HG LEU A 40 1.240 -1.961 -0.731 1.00 0.73 H new ATOM 0 HD11 LEU A 40 -1.026 -2.200 -1.646 1.00 1.45 H new ATOM 0 HD12 LEU A 40 0.155 -3.180 -2.547 1.00 1.45 H new ATOM 0 HD13 LEU A 40 -0.945 -3.958 -1.384 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -0.713 -1.788 0.762 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -0.605 -3.532 1.097 1.00 0.91 H new ATOM 0 HD23 LEU A 40 0.705 -2.445 1.612 1.00 0.91 H new ATOM 260 N LEU A 41 1.988 -6.807 0.515 1.00 0.34 N ATOM 261 CA LEU A 41 2.771 -7.909 1.036 1.00 0.37 C ATOM 262 C LEU A 41 2.595 -9.141 0.170 1.00 0.36 C ATOM 263 O LEU A 41 3.534 -9.908 -0.027 1.00 0.45 O ATOM 264 CB LEU A 41 2.374 -8.203 2.480 1.00 0.46 C ATOM 265 CG LEU A 41 3.177 -7.438 3.529 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.354 -8.273 4.005 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.667 -6.117 2.959 1.00 0.91 C ATOM 0 H LEU A 41 1.403 -6.341 1.208 1.00 0.34 H new ATOM 0 HA LEU A 41 3.824 -7.628 1.018 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.317 -7.967 2.607 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.487 -9.272 2.663 1.00 0.46 H new ATOM 0 HG LEU A 41 2.528 -7.232 4.380 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.917 -7.715 4.753 1.00 0.99 H new ATOM 0 HD12 LEU A 41 3.988 -9.201 4.445 1.00 0.99 H new ATOM 0 HD13 LEU A 41 5.002 -8.503 3.160 1.00 0.99 H new ATOM 0 HD21 LEU A 41 4.238 -5.583 3.718 1.00 0.91 H new ATOM 0 HD22 LEU A 41 4.303 -6.307 2.094 1.00 0.91 H new ATOM 0 HD23 LEU A 41 2.812 -5.512 2.655 1.00 0.91 H new ATOM 275 N LYS A 42 1.398 -9.324 -0.349 1.00 0.40 N ATOM 276 CA LYS A 42 1.113 -10.462 -1.211 1.00 0.48 C ATOM 277 C LYS A 42 1.569 -10.157 -2.630 1.00 0.46 C ATOM 278 O LYS A 42 1.771 -11.056 -3.449 1.00 0.55 O ATOM 279 CB LYS A 42 -0.381 -10.783 -1.189 1.00 0.59 C ATOM 280 CG LYS A 42 -0.798 -11.687 -0.041 1.00 0.75 C ATOM 281 CD LYS A 42 -0.128 -11.289 1.259 1.00 0.98 C ATOM 282 CE LYS A 42 -0.726 -12.045 2.432 1.00 1.27 C ATOM 283 NZ LYS A 42 0.083 -11.892 3.666 1.00 1.83 N ATOM 0 H LYS A 42 0.605 -8.702 -0.191 1.00 0.40 H new ATOM 0 HA LYS A 42 1.656 -11.332 -0.843 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.942 -9.851 -1.127 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.655 -11.258 -2.131 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -1.880 -11.645 0.080 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.543 -12.720 -0.280 1.00 0.75 H new ATOM 0 HD2 LYS A 42 0.941 -11.491 1.198 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.241 -10.216 1.417 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -1.738 -11.686 2.616 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -0.804 -13.102 2.179 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -0.362 -12.424 4.441 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 1.042 -12.259 3.500 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 0.137 -10.886 3.923 1.00 1.83 H new ATOM 297 N TYR A 43 1.716 -8.878 -2.909 1.00 0.40 N ATOM 298 CA TYR A 43 2.137 -8.415 -4.218 1.00 0.42 C ATOM 299 C TYR A 43 3.654 -8.274 -4.281 1.00 0.42 C ATOM 300 O TYR A 43 4.240 -8.239 -5.360 1.00 0.55 O ATOM 301 CB TYR A 43 1.471 -7.073 -4.522 1.00 0.45 C ATOM 302 CG TYR A 43 0.510 -7.117 -5.690 1.00 0.54 C ATOM 303 CD1 TYR A 43 0.955 -7.426 -6.968 1.00 0.77 C ATOM 304 CD2 TYR A 43 -0.841 -6.856 -5.512 1.00 0.71 C ATOM 305 CE1 TYR A 43 0.082 -7.466 -8.040 1.00 0.96 C ATOM 306 CE2 TYR A 43 -1.721 -6.894 -6.577 1.00 0.86 C ATOM 307 CZ TYR A 43 -1.257 -7.190 -7.836 1.00 0.93 C ATOM 308 OH TYR A 43 -2.128 -7.248 -8.900 1.00 1.17 O ATOM 0 H TYR A 43 1.548 -8.130 -2.236 1.00 0.40 H new ATOM 0 HA TYR A 43 1.834 -9.149 -4.964 1.00 0.42 H new ATOM 0 HB2 TYR A 43 0.935 -6.735 -3.635 1.00 0.45 H new ATOM 0 HB3 TYR A 43 2.244 -6.333 -4.728 1.00 0.45 H new ATOM 0 HD1 TYR A 43 2.002 -7.639 -7.128 1.00 0.77 H new ATOM 0 HD2 TYR A 43 -1.211 -6.619 -4.525 1.00 0.71 H new ATOM 0 HE1 TYR A 43 0.443 -7.711 -9.028 1.00 0.96 H new ATOM 0 HE2 TYR A 43 -2.770 -6.692 -6.420 1.00 0.86 H new ATOM 0 HH TYR A 43 -3.033 -7.029 -8.594 1.00 1.17 H new ATOM 318 N MET A 44 4.281 -8.183 -3.118 1.00 0.34 N ATOM 319 CA MET A 44 5.725 -8.039 -3.035 1.00 0.40 C ATOM 320 C MET A 44 6.354 -9.239 -2.343 1.00 0.39 C ATOM 321 O MET A 44 7.477 -9.636 -2.652 1.00 0.52 O ATOM 322 CB MET A 44 6.078 -6.759 -2.283 1.00 0.42 C ATOM 323 CG MET A 44 5.649 -6.777 -0.825 1.00 0.44 C ATOM 324 SD MET A 44 6.040 -5.242 0.031 1.00 0.96 S ATOM 325 CE MET A 44 5.480 -4.039 -1.173 1.00 1.37 C ATOM 0 H MET A 44 3.809 -8.207 -2.214 1.00 0.34 H new ATOM 0 HA MET A 44 6.122 -7.983 -4.049 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.155 -6.601 -2.335 1.00 0.42 H new ATOM 0 HB3 MET A 44 5.607 -5.912 -2.782 1.00 0.42 H new ATOM 0 HG2 MET A 44 4.575 -6.957 -0.768 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.139 -7.607 -0.316 1.00 0.44 H new ATOM 0 HE1 MET A 44 5.166 -3.130 -0.660 1.00 1.37 H new ATOM 0 HE2 MET A 44 6.294 -3.805 -1.859 1.00 1.37 H new ATOM 0 HE3 MET A 44 4.639 -4.449 -1.733 1.00 1.37 H new ATOM 335 N GLY A 45 5.629 -9.796 -1.389 1.00 0.32 N ATOM 336 CA GLY A 45 6.110 -10.953 -0.672 1.00 0.40 C ATOM 337 C GLY A 45 6.944 -10.591 0.534 1.00 0.37 C ATOM 338 O GLY A 45 7.819 -11.356 0.943 1.00 0.51 O ATOM 0 H GLY A 45 4.710 -9.464 -1.097 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.260 -11.556 -0.352 1.00 0.40 H new ATOM 0 HA3 GLY A 45 6.703 -11.571 -1.346 1.00 0.40 H new ATOM 342 N GLY A 46 6.675 -9.430 1.114 1.00 0.32 N ATOM 343 CA GLY A 46 7.417 -9.013 2.276 1.00 0.40 C ATOM 344 C GLY A 46 7.350 -7.524 2.485 1.00 0.32 C ATOM 345 O GLY A 46 7.768 -6.743 1.632 1.00 0.30 O ATOM 0 H GLY A 46 5.959 -8.775 0.799 1.00 0.32 H new ATOM 0 HA2 GLY A 46 7.025 -9.521 3.157 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.458 -9.317 2.169 1.00 0.40 H new ATOM 349 N LEU A 47 6.826 -7.133 3.619 1.00 0.33 N ATOM 350 CA LEU A 47 6.692 -5.729 3.944 1.00 0.32 C ATOM 351 C LEU A 47 8.008 -5.018 3.737 1.00 0.29 C ATOM 352 O LEU A 47 8.040 -3.866 3.315 1.00 0.30 O ATOM 353 CB LEU A 47 6.228 -5.546 5.378 1.00 0.43 C ATOM 354 CG LEU A 47 6.467 -4.151 5.959 1.00 0.67 C ATOM 355 CD1 LEU A 47 5.549 -3.126 5.305 1.00 1.30 C ATOM 356 CD2 LEU A 47 6.277 -4.166 7.469 1.00 1.21 C ATOM 0 H LEU A 47 6.482 -7.769 4.339 1.00 0.33 H new ATOM 0 HA LEU A 47 5.942 -5.298 3.280 1.00 0.32 H new ATOM 0 HB2 LEU A 47 5.162 -5.768 5.431 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.737 -6.277 6.006 1.00 0.43 H new ATOM 0 HG LEU A 47 7.496 -3.861 5.746 1.00 0.67 H new ATOM 0 HD11 LEU A 47 5.738 -2.142 5.735 1.00 1.30 H new ATOM 0 HD12 LEU A 47 5.742 -3.097 4.233 1.00 1.30 H new ATOM 0 HD13 LEU A 47 4.510 -3.405 5.479 1.00 1.30 H new ATOM 0 HD21 LEU A 47 6.450 -3.166 7.867 1.00 1.21 H new ATOM 0 HD22 LEU A 47 5.260 -4.479 7.705 1.00 1.21 H new ATOM 0 HD23 LEU A 47 6.984 -4.863 7.918 1.00 1.21 H new ATOM 364 N GLN A 48 9.093 -5.693 4.051 1.00 0.36 N ATOM 365 CA GLN A 48 10.400 -5.107 3.864 1.00 0.41 C ATOM 366 C GLN A 48 10.430 -4.394 2.534 1.00 0.36 C ATOM 367 O GLN A 48 10.874 -3.253 2.434 1.00 0.38 O ATOM 368 CB GLN A 48 11.468 -6.186 3.875 1.00 0.57 C ATOM 369 CG GLN A 48 12.880 -5.637 3.777 1.00 0.76 C ATOM 370 CD GLN A 48 13.179 -4.605 4.848 1.00 1.41 C ATOM 371 OE1 GLN A 48 13.685 -4.936 5.923 1.00 2.15 O ATOM 372 NE2 GLN A 48 12.868 -3.350 4.565 1.00 2.02 N ATOM 0 H GLN A 48 9.096 -6.639 4.433 1.00 0.36 H new ATOM 0 HA GLN A 48 10.598 -4.406 4.675 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.376 -6.769 4.791 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.293 -6.869 3.044 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.592 -6.458 3.860 1.00 0.76 H new ATOM 0 HG3 GLN A 48 13.024 -5.188 2.794 1.00 0.76 H new ATOM 0 HE21 GLN A 48 12.451 -3.119 3.663 1.00 2.02 H new ATOM 0 HE22 GLN A 48 13.046 -2.614 5.248 1.00 2.02 H new ATOM 380 N GLY A 49 9.931 -5.079 1.522 1.00 0.44 N ATOM 381 CA GLY A 49 9.906 -4.510 0.198 1.00 0.51 C ATOM 382 C GLY A 49 9.043 -3.281 0.160 1.00 0.45 C ATOM 383 O GLY A 49 9.318 -2.319 -0.564 1.00 0.55 O ATOM 0 H GLY A 49 9.543 -6.019 1.595 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.920 -4.257 -0.113 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.529 -5.246 -0.512 1.00 0.51 H new ATOM 387 N LEU A 50 8.010 -3.308 0.972 1.00 0.37 N ATOM 388 CA LEU A 50 7.080 -2.209 1.069 1.00 0.43 C ATOM 389 C LEU A 50 7.729 -1.041 1.801 1.00 0.40 C ATOM 390 O LEU A 50 7.601 0.112 1.403 1.00 0.56 O ATOM 391 CB LEU A 50 5.821 -2.667 1.799 1.00 0.46 C ATOM 392 CG LEU A 50 4.937 -1.551 2.325 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.700 -0.507 1.249 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.613 -2.109 2.827 1.00 0.59 C ATOM 0 H LEU A 50 7.792 -4.094 1.584 1.00 0.37 H new ATOM 0 HA LEU A 50 6.805 -1.878 0.068 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.233 -3.286 1.122 1.00 0.46 H new ATOM 0 HB3 LEU A 50 6.116 -3.301 2.636 1.00 0.46 H new ATOM 0 HG LEU A 50 5.448 -1.074 3.161 1.00 0.53 H new ATOM 0 HD11 LEU A 50 4.064 0.285 1.644 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.655 -0.084 0.936 1.00 0.70 H new ATOM 0 HD13 LEU A 50 4.211 -0.971 0.393 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.993 -1.294 3.200 1.00 0.59 H new ATOM 0 HD22 LEU A 50 3.097 -2.613 2.010 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.800 -2.821 3.631 1.00 0.59 H new ATOM 402 N ARG A 51 8.452 -1.356 2.855 1.00 0.31 N ATOM 403 CA ARG A 51 9.123 -0.343 3.650 1.00 0.40 C ATOM 404 C ARG A 51 9.960 0.560 2.764 1.00 0.42 C ATOM 405 O ARG A 51 10.111 1.751 3.035 1.00 0.61 O ATOM 406 CB ARG A 51 9.966 -1.015 4.724 1.00 0.46 C ATOM 407 CG ARG A 51 9.125 -1.910 5.615 1.00 0.70 C ATOM 408 CD ARG A 51 9.134 -1.444 7.060 1.00 0.88 C ATOM 409 NE ARG A 51 10.487 -1.418 7.605 1.00 1.60 N ATOM 410 CZ ARG A 51 10.920 -0.513 8.478 1.00 2.23 C ATOM 411 NH1 ARG A 51 10.100 0.429 8.916 1.00 2.53 N ATOM 412 NH2 ARG A 51 12.172 -0.552 8.912 1.00 3.08 N ATOM 0 H ARG A 51 8.592 -2.311 3.185 1.00 0.31 H new ATOM 0 HA ARG A 51 8.380 0.285 4.142 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.753 -1.605 4.254 1.00 0.46 H new ATOM 0 HB3 ARG A 51 10.457 -0.254 5.331 1.00 0.46 H new ATOM 0 HG2 ARG A 51 8.099 -1.928 5.246 1.00 0.70 H new ATOM 0 HG3 ARG A 51 9.501 -2.932 5.561 1.00 0.70 H new ATOM 0 HD2 ARG A 51 8.695 -0.448 7.125 1.00 0.88 H new ATOM 0 HD3 ARG A 51 8.511 -2.107 7.661 1.00 0.88 H new ATOM 0 HE ARG A 51 11.141 -2.138 7.298 1.00 1.60 H new ATOM 0 HH11 ARG A 51 9.136 0.461 8.584 1.00 2.53 H new ATOM 0 HH12 ARG A 51 10.432 1.123 9.586 1.00 2.53 H new ATOM 0 HH21 ARG A 51 12.806 -1.277 8.576 1.00 3.08 H new ATOM 0 HH22 ARG A 51 12.502 0.143 9.582 1.00 3.08 H new ATOM 424 N ASN A 52 10.513 -0.020 1.719 1.00 0.40 N ATOM 425 CA ASN A 52 11.301 0.750 0.764 1.00 0.51 C ATOM 426 C ASN A 52 10.433 1.140 -0.419 1.00 0.47 C ATOM 427 O ASN A 52 10.710 2.116 -1.122 1.00 0.65 O ATOM 428 CB ASN A 52 12.523 -0.031 0.287 1.00 0.68 C ATOM 429 CG ASN A 52 12.200 -1.456 -0.091 1.00 1.02 C ATOM 430 OD1 ASN A 52 12.204 -2.327 0.896 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 11.944 -1.772 -1.258 1.00 1.39 N flip ATOM 0 H ASN A 52 10.436 -1.014 1.505 1.00 0.40 H new ATOM 0 HA ASN A 52 11.659 1.649 1.266 1.00 0.51 H new ATOM 0 HB2 ASN A 52 12.960 0.477 -0.573 1.00 0.68 H new ATOM 0 HB3 ASN A 52 13.277 -0.031 1.074 1.00 0.68 H new ATOM 0 HD21 ASN A 52 11.952 -1.064 -1.992 1.00 1.39 H new ATOM 0 HD22 ASN A 52 11.724 -2.741 -1.487 1.00 1.39 H new ATOM 437 N ALA A 53 9.375 0.378 -0.634 1.00 0.39 N ATOM 438 CA ALA A 53 8.454 0.663 -1.717 1.00 0.35 C ATOM 439 C ALA A 53 7.766 1.985 -1.459 1.00 0.32 C ATOM 440 O ALA A 53 6.814 2.053 -0.689 1.00 0.50 O ATOM 441 CB ALA A 53 7.412 -0.433 -1.850 1.00 0.38 C ATOM 0 H ALA A 53 9.134 -0.440 -0.074 1.00 0.39 H new ATOM 0 HA ALA A 53 9.021 0.713 -2.647 1.00 0.35 H new ATOM 0 HB1 ALA A 53 6.735 -0.193 -2.670 1.00 0.38 H new ATOM 0 HB2 ALA A 53 7.907 -1.383 -2.054 1.00 0.38 H new ATOM 0 HB3 ALA A 53 6.845 -0.511 -0.922 1.00 0.38 H new ATOM 447 N SER A 54 8.233 3.035 -2.093 1.00 0.27 N ATOM 448 CA SER A 54 7.651 4.325 -1.894 1.00 0.28 C ATOM 449 C SER A 54 6.411 4.418 -2.746 1.00 0.22 C ATOM 450 O SER A 54 6.143 3.527 -3.554 1.00 0.26 O ATOM 451 CB SER A 54 8.664 5.403 -2.256 1.00 0.38 C ATOM 452 OG SER A 54 9.893 5.172 -1.585 1.00 0.86 O ATOM 0 H SER A 54 9.014 3.013 -2.749 1.00 0.27 H new ATOM 0 HA SER A 54 7.374 4.472 -0.850 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.827 5.411 -3.334 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.273 6.384 -1.985 1.00 0.38 H new ATOM 0 HG SER A 54 10.535 5.871 -1.828 1.00 0.86 H new ATOM 458 N VAL A 55 5.673 5.481 -2.588 1.00 0.23 N ATOM 459 CA VAL A 55 4.456 5.666 -3.340 1.00 0.23 C ATOM 460 C VAL A 55 4.642 5.168 -4.756 1.00 0.24 C ATOM 461 O VAL A 55 3.777 4.518 -5.330 1.00 0.28 O ATOM 462 CB VAL A 55 4.103 7.145 -3.387 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.665 7.542 -4.783 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.038 7.470 -2.361 1.00 0.35 C ATOM 0 H VAL A 55 5.892 6.239 -1.942 1.00 0.23 H new ATOM 0 HA VAL A 55 3.657 5.106 -2.855 1.00 0.23 H new ATOM 0 HB VAL A 55 4.992 7.725 -3.139 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.416 8.603 -4.798 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.474 7.349 -5.487 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.789 6.960 -5.069 1.00 0.37 H new ATOM 0 HG21 VAL A 55 2.798 8.532 -2.409 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.142 6.886 -2.569 1.00 0.35 H new ATOM 0 HG23 VAL A 55 3.406 7.226 -1.365 1.00 0.35 H new ATOM 470 N GLU A 56 5.799 5.472 -5.289 1.00 0.28 N ATOM 471 CA GLU A 56 6.156 5.102 -6.637 1.00 0.36 C ATOM 472 C GLU A 56 6.054 3.601 -6.828 1.00 0.35 C ATOM 473 O GLU A 56 5.418 3.118 -7.761 1.00 0.46 O ATOM 474 CB GLU A 56 7.580 5.549 -6.883 1.00 0.43 C ATOM 475 CG GLU A 56 8.419 5.485 -5.625 1.00 0.55 C ATOM 476 CD GLU A 56 8.552 6.827 -4.935 1.00 1.07 C ATOM 477 OE1 GLU A 56 7.620 7.214 -4.197 1.00 1.90 O ATOM 478 OE2 GLU A 56 9.597 7.490 -5.101 1.00 1.37 O ATOM 0 H GLU A 56 6.527 5.988 -4.795 1.00 0.28 H new ATOM 0 HA GLU A 56 5.473 5.579 -7.340 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.030 4.920 -7.651 1.00 0.43 H new ATOM 0 HB3 GLU A 56 7.579 6.569 -7.267 1.00 0.43 H new ATOM 0 HG2 GLU A 56 7.974 4.769 -4.934 1.00 0.55 H new ATOM 0 HG3 GLU A 56 9.412 5.111 -5.875 1.00 0.55 H new ATOM 485 N GLU A 57 6.686 2.875 -5.927 1.00 0.29 N ATOM 486 CA GLU A 57 6.692 1.433 -5.971 1.00 0.34 C ATOM 487 C GLU A 57 5.339 0.915 -5.551 1.00 0.30 C ATOM 488 O GLU A 57 4.729 0.081 -6.220 1.00 0.36 O ATOM 489 CB GLU A 57 7.744 0.902 -5.022 1.00 0.39 C ATOM 490 CG GLU A 57 8.781 0.022 -5.674 1.00 0.71 C ATOM 491 CD GLU A 57 9.110 0.440 -7.093 1.00 1.09 C ATOM 492 OE1 GLU A 57 8.409 0.002 -8.030 1.00 1.54 O ATOM 493 OE2 GLU A 57 10.075 1.214 -7.286 1.00 1.59 O ATOM 0 H GLU A 57 7.208 3.271 -5.146 1.00 0.29 H new ATOM 0 HA GLU A 57 6.915 1.102 -6.985 1.00 0.34 H new ATOM 0 HB2 GLU A 57 8.246 1.745 -4.547 1.00 0.39 H new ATOM 0 HB3 GLU A 57 7.251 0.337 -4.231 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.692 0.040 -5.076 1.00 0.71 H new ATOM 0 HG3 GLU A 57 8.424 -1.008 -5.679 1.00 0.71 H new ATOM 500 N ILE A 58 4.887 1.404 -4.417 1.00 0.24 N ATOM 501 CA ILE A 58 3.611 1.024 -3.901 1.00 0.24 C ATOM 502 C ILE A 58 2.569 1.289 -4.958 1.00 0.27 C ATOM 503 O ILE A 58 1.552 0.619 -5.035 1.00 0.36 O ATOM 504 CB ILE A 58 3.272 1.814 -2.636 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.162 1.366 -1.480 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.813 1.626 -2.290 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.166 2.322 -0.306 1.00 0.30 C ATOM 0 H ILE A 58 5.397 2.071 -3.838 1.00 0.24 H new ATOM 0 HA ILE A 58 3.632 -0.034 -3.641 1.00 0.24 H new ATOM 0 HB ILE A 58 3.454 2.873 -2.817 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.831 0.386 -1.137 1.00 0.27 H new ATOM 0 HG13 ILE A 58 5.183 1.248 -1.844 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.577 2.191 -1.388 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.195 1.983 -3.114 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.613 0.568 -2.118 1.00 0.26 H new ATOM 0 HD11 ILE A 58 4.821 1.936 0.475 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.527 3.297 -0.632 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.154 2.422 0.085 1.00 0.30 H new ATOM 514 N ALA A 59 2.845 2.269 -5.791 1.00 0.24 N ATOM 515 CA ALA A 59 1.929 2.618 -6.856 1.00 0.28 C ATOM 516 C ALA A 59 1.998 1.591 -7.981 1.00 0.34 C ATOM 517 O ALA A 59 1.795 1.923 -9.152 1.00 0.43 O ATOM 518 CB ALA A 59 2.224 4.014 -7.376 1.00 0.29 C ATOM 0 H ALA A 59 3.692 2.836 -5.752 1.00 0.24 H new ATOM 0 HA ALA A 59 0.915 2.613 -6.456 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.526 4.259 -8.176 1.00 0.29 H new ATOM 0 HB2 ALA A 59 2.115 4.735 -6.566 1.00 0.29 H new ATOM 0 HB3 ALA A 59 3.243 4.051 -7.760 1.00 0.29 H new ATOM 524 N LYS A 60 2.279 0.345 -7.622 1.00 0.34 N ATOM 525 CA LYS A 60 2.374 -0.732 -8.598 1.00 0.42 C ATOM 526 C LYS A 60 1.352 -1.796 -8.261 1.00 0.42 C ATOM 527 O LYS A 60 1.495 -2.968 -8.625 1.00 0.51 O ATOM 528 CB LYS A 60 3.780 -1.339 -8.609 1.00 0.49 C ATOM 529 CG LYS A 60 4.772 -0.588 -9.486 1.00 0.61 C ATOM 530 CD LYS A 60 4.856 0.877 -9.110 1.00 0.60 C ATOM 531 CE LYS A 60 5.874 1.615 -9.961 1.00 0.75 C ATOM 532 NZ LYS A 60 7.268 1.229 -9.629 1.00 1.10 N ATOM 0 H LYS A 60 2.446 0.055 -6.658 1.00 0.34 H new ATOM 0 HA LYS A 60 2.175 -0.328 -9.591 1.00 0.42 H new ATOM 0 HB2 LYS A 60 4.161 -1.366 -7.588 1.00 0.49 H new ATOM 0 HB3 LYS A 60 3.716 -2.371 -8.953 1.00 0.49 H new ATOM 0 HG2 LYS A 60 5.758 -1.044 -9.394 1.00 0.61 H new ATOM 0 HG3 LYS A 60 4.475 -0.679 -10.531 1.00 0.61 H new ATOM 0 HD2 LYS A 60 3.877 1.341 -9.229 1.00 0.60 H new ATOM 0 HD3 LYS A 60 5.126 0.968 -8.058 1.00 0.60 H new ATOM 0 HE2 LYS A 60 5.683 1.408 -11.014 1.00 0.75 H new ATOM 0 HE3 LYS A 60 5.753 2.689 -9.820 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 7.771 2.049 -9.234 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 7.258 0.460 -8.929 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 7.754 0.907 -10.490 1.00 1.10 H new ATOM 546 N VAL A 61 0.321 -1.377 -7.559 1.00 0.39 N ATOM 547 CA VAL A 61 -0.732 -2.273 -7.149 1.00 0.43 C ATOM 548 C VAL A 61 -2.057 -1.748 -7.693 1.00 0.50 C ATOM 549 O VAL A 61 -2.049 -0.835 -8.520 1.00 0.58 O ATOM 550 CB VAL A 61 -0.763 -2.399 -5.606 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.518 -3.840 -5.180 1.00 0.54 C ATOM 552 CG2 VAL A 61 0.261 -1.489 -4.965 1.00 0.35 C ATOM 0 H VAL A 61 0.192 -0.411 -7.259 1.00 0.39 H new ATOM 0 HA VAL A 61 -0.553 -3.271 -7.550 1.00 0.43 H new ATOM 0 HB VAL A 61 -1.754 -2.095 -5.268 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.544 -3.907 -4.092 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -1.292 -4.481 -5.602 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.458 -4.165 -5.541 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.217 -1.598 -3.881 1.00 0.35 H new ATOM 0 HG22 VAL A 61 1.257 -1.758 -5.317 1.00 0.35 H new ATOM 0 HG23 VAL A 61 0.048 -0.455 -5.234 1.00 0.35 H new ATOM 558 N PRO A 62 -3.195 -2.338 -7.304 1.00 0.56 N ATOM 559 CA PRO A 62 -4.516 -1.892 -7.758 1.00 0.66 C ATOM 560 C PRO A 62 -4.666 -0.373 -7.647 1.00 0.71 C ATOM 561 O PRO A 62 -3.692 0.360 -7.791 1.00 1.49 O ATOM 562 CB PRO A 62 -5.491 -2.611 -6.804 1.00 0.75 C ATOM 563 CG PRO A 62 -4.656 -3.395 -5.847 1.00 0.72 C ATOM 564 CD PRO A 62 -3.288 -3.503 -6.434 1.00 0.62 C ATOM 0 HA PRO A 62 -4.695 -2.125 -8.808 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.115 -1.891 -6.274 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -6.162 -3.267 -7.359 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -4.619 -2.901 -4.876 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -5.084 -4.384 -5.686 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.518 -3.489 -5.662 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.163 -4.431 -6.992 1.00 0.62 H new ATOM 572 N GLY A 63 -5.881 0.113 -7.422 1.00 0.68 N ATOM 573 CA GLY A 63 -6.073 1.544 -7.271 1.00 0.65 C ATOM 574 C GLY A 63 -4.880 2.194 -6.601 1.00 0.48 C ATOM 575 O GLY A 63 -4.637 3.391 -6.752 1.00 0.52 O ATOM 0 H GLY A 63 -6.728 -0.450 -7.342 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.234 1.996 -8.250 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -6.970 1.732 -6.682 1.00 0.65 H new ATOM 579 N ILE A 64 -4.133 1.395 -5.853 1.00 0.39 N ATOM 580 CA ILE A 64 -2.951 1.862 -5.167 1.00 0.30 C ATOM 581 C ILE A 64 -1.993 2.506 -6.151 1.00 0.39 C ATOM 582 O ILE A 64 -1.056 1.875 -6.633 1.00 0.41 O ATOM 583 CB ILE A 64 -2.230 0.697 -4.483 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.249 -0.211 -3.809 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.212 1.207 -3.485 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.648 -1.213 -2.854 1.00 0.42 C ATOM 0 H ILE A 64 -4.335 0.406 -5.709 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.265 2.590 -4.419 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.692 0.121 -5.236 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -3.966 0.406 -3.267 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.806 -0.747 -4.578 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.712 0.362 -3.011 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.475 1.823 -4.000 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.715 1.804 -2.724 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.441 -1.820 -2.417 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.953 -1.857 -3.392 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -2.116 -0.687 -2.062 1.00 0.42 H new ATOM 593 N SER A 65 -2.241 3.759 -6.446 1.00 0.58 N ATOM 594 CA SER A 65 -1.424 4.510 -7.372 1.00 0.80 C ATOM 595 C SER A 65 -0.808 5.699 -6.660 1.00 0.98 C ATOM 596 O SER A 65 0.408 5.859 -6.613 1.00 1.90 O ATOM 597 CB SER A 65 -2.289 4.971 -8.541 1.00 0.75 C ATOM 598 OG SER A 65 -2.063 4.178 -9.695 1.00 1.17 O ATOM 0 H SER A 65 -3.017 4.289 -6.050 1.00 0.58 H new ATOM 0 HA SER A 65 -0.619 3.882 -7.753 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.341 4.917 -8.261 1.00 0.75 H new ATOM 0 HB3 SER A 65 -2.072 6.015 -8.767 1.00 0.75 H new ATOM 0 HG SER A 65 -2.632 4.496 -10.427 1.00 1.17 H new ATOM 604 N GLN A 66 -1.662 6.531 -6.106 1.00 0.76 N ATOM 605 CA GLN A 66 -1.221 7.693 -5.365 1.00 0.75 C ATOM 606 C GLN A 66 -1.958 7.743 -4.044 1.00 0.61 C ATOM 607 O GLN A 66 -1.349 7.754 -2.981 1.00 0.69 O ATOM 608 CB GLN A 66 -1.464 8.979 -6.151 1.00 0.79 C ATOM 609 CG GLN A 66 -0.773 10.187 -5.543 1.00 1.07 C ATOM 610 CD GLN A 66 0.719 9.977 -5.382 1.00 1.20 C ATOM 611 OE1 GLN A 66 1.342 9.242 -6.148 1.00 2.04 O ATOM 612 NE2 GLN A 66 1.303 10.616 -4.383 1.00 1.26 N ATOM 0 H GLN A 66 -2.675 6.423 -6.155 1.00 0.76 H new ATOM 0 HA GLN A 66 -0.148 7.611 -5.191 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -1.114 8.844 -7.174 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -2.536 9.169 -6.203 1.00 0.79 H new ATOM 0 HG2 GLN A 66 -0.949 11.059 -6.174 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -1.214 10.403 -4.570 1.00 1.07 H new ATOM 0 HE21 GLN A 66 0.752 11.216 -3.770 1.00 1.26 H new ATOM 0 HE22 GLN A 66 2.305 10.509 -4.225 1.00 1.26 H new ATOM 620 N GLY A 67 -3.275 7.731 -4.111 1.00 0.48 N ATOM 621 CA GLY A 67 -4.050 7.767 -2.891 1.00 0.48 C ATOM 622 C GLY A 67 -3.611 6.674 -1.938 1.00 0.41 C ATOM 623 O GLY A 67 -3.120 6.942 -0.839 1.00 0.55 O ATOM 0 H GLY A 67 -3.818 7.697 -4.974 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -3.936 8.740 -2.412 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -5.108 7.648 -3.124 1.00 0.48 H new ATOM 627 N LEU A 68 -3.762 5.435 -2.374 1.00 0.27 N ATOM 628 CA LEU A 68 -3.367 4.294 -1.572 1.00 0.24 C ATOM 629 C LEU A 68 -1.859 4.251 -1.471 1.00 0.19 C ATOM 630 O LEU A 68 -1.306 3.999 -0.408 1.00 0.19 O ATOM 631 CB LEU A 68 -3.886 2.997 -2.192 1.00 0.27 C ATOM 632 CG LEU A 68 -4.449 1.977 -1.201 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.478 1.735 -0.063 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.790 2.443 -0.668 1.00 0.42 C ATOM 0 H LEU A 68 -4.157 5.195 -3.283 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.797 4.394 -0.576 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.664 3.245 -2.914 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.073 2.529 -2.747 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.593 1.034 -1.727 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -3.902 1.006 0.628 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.538 1.354 -0.462 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.295 2.671 0.464 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.178 1.706 0.036 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.667 3.400 -0.161 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.490 2.558 -1.495 1.00 0.42 H new ATOM 642 N ALA A 69 -1.200 4.494 -2.587 1.00 0.19 N ATOM 643 CA ALA A 69 0.248 4.491 -2.615 1.00 0.18 C ATOM 644 C ALA A 69 0.762 5.255 -1.416 1.00 0.15 C ATOM 645 O ALA A 69 1.575 4.755 -0.645 1.00 0.20 O ATOM 646 CB ALA A 69 0.773 5.092 -3.908 1.00 0.24 C ATOM 0 H ALA A 69 -1.643 4.695 -3.483 1.00 0.19 H new ATOM 0 HA ALA A 69 0.606 3.462 -2.571 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.863 5.076 -3.900 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.408 4.510 -4.754 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.426 6.121 -3.998 1.00 0.24 H new ATOM 652 N GLU A 70 0.270 6.471 -1.267 1.00 0.18 N ATOM 653 CA GLU A 70 0.643 7.301 -0.139 1.00 0.21 C ATOM 654 C GLU A 70 0.192 6.611 1.136 1.00 0.21 C ATOM 655 O GLU A 70 0.967 6.419 2.073 1.00 0.25 O ATOM 656 CB GLU A 70 -0.008 8.683 -0.244 1.00 0.28 C ATOM 657 CG GLU A 70 0.390 9.464 -1.479 1.00 0.39 C ATOM 658 CD GLU A 70 0.146 10.953 -1.340 1.00 0.67 C ATOM 659 OE1 GLU A 70 -0.797 11.350 -0.622 1.00 0.81 O ATOM 660 OE2 GLU A 70 0.898 11.740 -1.960 1.00 1.10 O ATOM 0 H GLU A 70 -0.389 6.905 -1.914 1.00 0.18 H new ATOM 0 HA GLU A 70 1.724 7.439 -0.131 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -1.091 8.563 -0.237 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.254 9.264 0.640 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.446 9.292 -1.687 1.00 0.39 H new ATOM 0 HG3 GLU A 70 -0.169 9.088 -2.336 1.00 0.39 H new ATOM 667 N LYS A 71 -1.071 6.210 1.142 1.00 0.23 N ATOM 668 CA LYS A 71 -1.658 5.530 2.275 1.00 0.28 C ATOM 669 C LYS A 71 -0.726 4.442 2.782 1.00 0.30 C ATOM 670 O LYS A 71 -0.618 4.197 3.988 1.00 0.41 O ATOM 671 CB LYS A 71 -2.985 4.910 1.856 1.00 0.32 C ATOM 672 CG LYS A 71 -4.097 5.908 1.571 1.00 0.52 C ATOM 673 CD LYS A 71 -3.670 7.338 1.852 1.00 0.42 C ATOM 674 CE LYS A 71 -4.724 8.327 1.385 1.00 0.56 C ATOM 675 NZ LYS A 71 -4.403 9.715 1.797 1.00 1.08 N ATOM 0 H LYS A 71 -1.712 6.349 0.361 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.822 6.251 3.076 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.821 4.306 0.964 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.317 4.233 2.643 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.403 5.820 0.529 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.967 5.664 2.181 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -3.496 7.465 2.920 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.725 7.544 1.348 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -4.809 8.281 0.299 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -5.694 8.043 1.793 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -5.147 10.358 1.459 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -4.347 9.765 2.834 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -3.489 9.996 1.387 1.00 1.08 H new ATOM 689 N ILE A 72 -0.072 3.776 1.848 1.00 0.23 N ATOM 690 CA ILE A 72 0.849 2.708 2.187 1.00 0.25 C ATOM 691 C ILE A 72 2.223 3.268 2.497 1.00 0.24 C ATOM 692 O ILE A 72 2.859 2.876 3.475 1.00 0.29 O ATOM 693 CB ILE A 72 0.964 1.685 1.049 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.423 1.234 0.613 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.791 0.485 1.482 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.398 0.243 -0.528 1.00 0.34 C ATOM 0 H ILE A 72 -0.162 3.956 0.848 1.00 0.23 H new ATOM 0 HA ILE A 72 0.452 2.205 3.069 1.00 0.25 H new ATOM 0 HB ILE A 72 1.467 2.161 0.207 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -0.936 0.785 1.464 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.004 2.107 0.315 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.859 -0.226 0.659 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.792 0.814 1.760 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.316 0.006 2.338 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.419 -0.037 -0.789 1.00 0.34 H new ATOM 0 HD12 ILE A 72 0.087 0.696 -1.393 1.00 0.34 H new ATOM 0 HD13 ILE A 72 0.156 -0.646 -0.226 1.00 0.34 H new ATOM 703 N PHE A 73 2.664 4.202 1.676 1.00 0.22 N ATOM 704 CA PHE A 73 3.966 4.812 1.868 1.00 0.25 C ATOM 705 C PHE A 73 4.116 5.231 3.314 1.00 0.31 C ATOM 706 O PHE A 73 5.064 4.843 4.000 1.00 0.41 O ATOM 707 CB PHE A 73 4.139 6.023 0.951 1.00 0.28 C ATOM 708 CG PHE A 73 5.259 6.925 1.371 1.00 0.34 C ATOM 709 CD1 PHE A 73 6.540 6.710 0.899 1.00 0.54 C ATOM 710 CD2 PHE A 73 5.035 7.984 2.232 1.00 0.54 C ATOM 711 CE1 PHE A 73 7.578 7.537 1.274 1.00 0.66 C ATOM 712 CE2 PHE A 73 6.069 8.816 2.612 1.00 0.66 C ATOM 713 CZ PHE A 73 7.325 8.598 2.167 1.00 0.64 C ATOM 0 H PHE A 73 2.143 4.554 0.873 1.00 0.22 H new ATOM 0 HA PHE A 73 4.736 4.083 1.617 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.321 5.677 -0.066 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.210 6.592 0.932 1.00 0.28 H new ATOM 0 HD1 PHE A 73 6.730 5.885 0.229 1.00 0.54 H new ATOM 0 HD2 PHE A 73 4.040 8.162 2.611 1.00 0.54 H new ATOM 0 HE1 PHE A 73 8.573 7.374 0.888 1.00 0.66 H new ATOM 0 HE2 PHE A 73 5.872 9.649 3.271 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.134 9.235 2.494 1.00 0.64 H new ATOM 723 N TRP A 74 3.168 6.022 3.779 1.00 0.34 N ATOM 724 CA TRP A 74 3.187 6.492 5.147 1.00 0.45 C ATOM 725 C TRP A 74 3.384 5.315 6.097 1.00 0.48 C ATOM 726 O TRP A 74 4.307 5.296 6.915 1.00 0.64 O ATOM 727 CB TRP A 74 1.881 7.212 5.476 1.00 0.59 C ATOM 728 CG TRP A 74 1.515 8.280 4.494 1.00 0.71 C ATOM 729 CD1 TRP A 74 0.349 8.382 3.796 1.00 0.90 C ATOM 730 CD2 TRP A 74 2.317 9.397 4.103 1.00 0.88 C ATOM 731 NE1 TRP A 74 0.374 9.496 2.997 1.00 1.04 N ATOM 732 CE2 TRP A 74 1.571 10.137 3.165 1.00 1.04 C ATOM 733 CE3 TRP A 74 3.590 9.844 4.454 1.00 1.09 C ATOM 734 CZ2 TRP A 74 2.057 11.300 2.578 1.00 1.31 C ATOM 735 CZ3 TRP A 74 4.074 10.998 3.871 1.00 1.42 C ATOM 736 CH2 TRP A 74 3.310 11.715 2.941 1.00 1.50 C ATOM 0 H TRP A 74 2.376 6.352 3.228 1.00 0.34 H new ATOM 0 HA TRP A 74 4.014 7.192 5.267 1.00 0.45 H new ATOM 0 HB2 TRP A 74 1.075 6.480 5.519 1.00 0.59 H new ATOM 0 HB3 TRP A 74 1.962 7.656 6.468 1.00 0.59 H new ATOM 0 HD1 TRP A 74 -0.475 7.687 3.862 1.00 0.90 H new ATOM 0 HE1 TRP A 74 -0.378 9.798 2.378 1.00 1.04 H new ATOM 0 HE3 TRP A 74 4.187 9.297 5.169 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 1.468 11.855 1.863 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 5.058 11.354 4.136 1.00 1.42 H new ATOM 0 HH2 TRP A 74 3.718 12.613 2.502 1.00 1.50 H new ATOM 747 N SER A 75 2.534 4.317 5.939 1.00 0.52 N ATOM 748 CA SER A 75 2.554 3.134 6.780 1.00 0.67 C ATOM 749 C SER A 75 3.957 2.822 7.302 1.00 0.76 C ATOM 750 O SER A 75 4.155 2.674 8.514 1.00 1.22 O ATOM 751 CB SER A 75 2.000 1.950 5.995 1.00 0.84 C ATOM 752 OG SER A 75 0.742 2.273 5.420 1.00 1.00 O ATOM 0 H SER A 75 1.809 4.304 5.222 1.00 0.52 H new ATOM 0 HA SER A 75 1.928 3.326 7.652 1.00 0.67 H new ATOM 0 HB2 SER A 75 2.702 1.667 5.211 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.894 1.088 6.654 1.00 0.84 H new ATOM 0 HG SER A 75 0.068 2.348 6.128 1.00 1.00 H new ATOM 758 N LEU A 76 4.927 2.717 6.406 1.00 0.64 N ATOM 759 CA LEU A 76 6.286 2.402 6.811 1.00 0.84 C ATOM 760 C LEU A 76 7.183 3.632 6.793 1.00 1.07 C ATOM 761 O LEU A 76 8.206 3.677 7.479 1.00 1.45 O ATOM 762 CB LEU A 76 6.902 1.322 5.913 1.00 0.92 C ATOM 763 CG LEU A 76 6.072 0.843 4.718 1.00 0.74 C ATOM 764 CD1 LEU A 76 4.769 0.204 5.171 1.00 1.19 C ATOM 765 CD2 LEU A 76 5.821 1.981 3.740 1.00 1.31 C ATOM 0 H LEU A 76 4.799 2.844 5.402 1.00 0.64 H new ATOM 0 HA LEU A 76 6.222 2.028 7.833 1.00 0.84 H new ATOM 0 HB2 LEU A 76 7.852 1.700 5.534 1.00 0.92 H new ATOM 0 HB3 LEU A 76 7.129 0.456 6.535 1.00 0.92 H new ATOM 0 HG LEU A 76 6.646 0.077 4.197 1.00 0.74 H new ATOM 0 HD11 LEU A 76 4.203 -0.125 4.300 1.00 1.19 H new ATOM 0 HD12 LEU A 76 4.986 -0.654 5.808 1.00 1.19 H new ATOM 0 HD13 LEU A 76 4.182 0.932 5.731 1.00 1.19 H new ATOM 0 HD21 LEU A 76 5.230 1.615 2.900 1.00 1.31 H new ATOM 0 HD22 LEU A 76 5.279 2.781 4.244 1.00 1.31 H new ATOM 0 HD23 LEU A 76 6.774 2.363 3.374 1.00 1.31 H new ATOM 773 N LYS A 77 6.816 4.620 6.000 1.00 1.10 N ATOM 774 CA LYS A 77 7.620 5.829 5.894 1.00 1.55 C ATOM 775 C LYS A 77 7.198 6.913 6.880 1.00 1.37 C ATOM 776 O LYS A 77 7.920 7.192 7.837 1.00 1.74 O ATOM 777 CB LYS A 77 7.599 6.379 4.474 1.00 2.28 C ATOM 778 CG LYS A 77 8.885 6.104 3.713 1.00 2.99 C ATOM 779 CD LYS A 77 8.802 4.811 2.919 1.00 3.04 C ATOM 780 CE LYS A 77 10.149 4.446 2.315 1.00 3.86 C ATOM 781 NZ LYS A 77 11.142 4.069 3.357 1.00 4.42 N ATOM 0 H LYS A 77 5.975 4.614 5.423 1.00 1.10 H new ATOM 0 HA LYS A 77 8.638 5.537 6.151 1.00 1.55 H new ATOM 0 HB2 LYS A 77 6.761 5.940 3.932 1.00 2.28 H new ATOM 0 HB3 LYS A 77 7.427 7.455 4.509 1.00 2.28 H new ATOM 0 HG2 LYS A 77 9.092 6.934 3.037 1.00 2.99 H new ATOM 0 HG3 LYS A 77 9.718 6.048 4.414 1.00 2.99 H new ATOM 0 HD2 LYS A 77 8.462 4.004 3.568 1.00 3.04 H new ATOM 0 HD3 LYS A 77 8.062 4.916 2.126 1.00 3.04 H new ATOM 0 HE2 LYS A 77 10.022 3.617 1.619 1.00 3.86 H new ATOM 0 HE3 LYS A 77 10.529 5.290 1.740 1.00 3.86 H new ATOM 0 HZ1 LYS A 77 12.095 4.347 3.045 1.00 4.42 H new ATOM 0 HZ2 LYS A 77 10.913 4.556 4.247 1.00 4.42 H new ATOM 0 HZ3 LYS A 77 11.113 3.040 3.508 1.00 4.42 H new ATOM 795 N HIS A 78 6.050 7.534 6.649 1.00 1.66 N ATOM 796 CA HIS A 78 5.588 8.611 7.523 1.00 2.18 C ATOM 797 C HIS A 78 4.068 8.689 7.561 1.00 2.90 C ATOM 798 O HIS A 78 3.433 7.671 7.894 1.00 3.54 O ATOM 799 CB HIS A 78 6.153 9.949 7.048 1.00 2.51 C ATOM 800 CG HIS A 78 7.646 9.986 6.994 1.00 3.19 C ATOM 801 ND1 HIS A 78 8.504 9.547 6.047 1.00 3.85 N flip ATOM 802 CD2 HIS A 78 8.428 10.528 7.990 1.00 3.87 C flip ATOM 803 CE1 HIS A 78 9.773 9.828 6.480 1.00 4.66 C flip ATOM 804 NE2 HIS A 78 9.701 10.422 7.655 1.00 4.69 N flip ATOM 805 OXT HIS A 78 3.519 9.774 7.278 1.00 3.32 O ATOM 0 H HIS A 78 5.425 7.316 5.873 1.00 1.66 H new ATOM 0 HA HIS A 78 5.944 8.394 8.530 1.00 2.18 H new ATOM 0 HB2 HIS A 78 5.757 10.169 6.057 1.00 2.51 H new ATOM 0 HB3 HIS A 78 5.803 10.738 7.714 1.00 2.51 H new ATOM 0 HD2 HIS A 78 8.058 10.971 8.903 1.00 3.87 H new ATOM 0 HE1 HIS A 78 10.684 9.600 5.946 1.00 4.66 H new ATOM 0 HE2 HIS A 78 10.493 10.745 8.210 1.00 4.69 H new TER 814 HIS A 78