USER MOD reduce.3.24.130724 H: found=0, std=0, add=606, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 608 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 50 GLN : amide:sc= -4.26 K(o=-6,f=-7.7) USER MOD Set 1.2: A 81 MET CE :methyl -170:sc= -1.7 (180deg=-0.00362) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.98! USER MOD Single : A 16 GLN : amide:sc= -3.32! C(o=-3.3!,f=-3.2!) USER MOD Single : A 17 LYS NZ :NH3+ -131:sc= -0.0876 (180deg=-0.219) USER MOD Single : A 18 ASN : amide:sc= -8.14! C(o=-8.1!,f=-17!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 1:sc= -0.388! USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -97:sc= 1.03 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 MET CE :methyl -174:sc= -1.18 (180deg=-1.24) USER MOD Single : A 47 MET CE :methyl -125:sc= -0.0458 (180deg=-0.527) USER MOD Single : A 51 ASN : amide:sc= -1.56 K(o=-1.6,f=-6.2!) USER MOD Single : A 53 THR OG1 : rot 80:sc= -1.82! USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 MET CE :methyl -121:sc= -0.0188 (180deg=-0.183) USER MOD Single : A 69 SER OG : rot 30:sc= 0.0847 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 MET CE :methyl -114:sc= -6.37! (180deg=-7.55!) USER MOD Single : A 84 CYS SG : rot 180:sc= -0.114 USER MOD Single : A 85 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 83.050 3.647 1.848 1.00 0.90 N ATOM 45 CA ILE A 4 83.308 2.325 2.489 1.00 0.89 C ATOM 46 C ILE A 4 82.042 1.463 2.450 1.00 0.82 C ATOM 47 O ILE A 4 82.097 0.256 2.577 1.00 0.85 O ATOM 48 CB ILE A 4 83.690 2.652 3.933 1.00 0.85 C ATOM 49 CG1 ILE A 4 82.440 3.072 4.712 1.00 1.02 C ATOM 50 CG2 ILE A 4 84.703 3.797 3.948 1.00 0.75 C ATOM 51 CD1 ILE A 4 82.803 3.299 6.180 1.00 1.74 C ATOM 0 HA ILE A 4 84.090 1.764 1.978 1.00 0.89 H new ATOM 0 HB ILE A 4 84.130 1.769 4.397 1.00 0.85 H new ATOM 0 HG12 ILE A 4 82.022 3.984 4.285 1.00 1.02 H new ATOM 0 HG13 ILE A 4 81.673 2.302 4.631 1.00 1.02 H new ATOM 0 HG21 ILE A 4 84.974 4.029 4.978 1.00 0.75 H new ATOM 0 HG22 ILE A 4 85.595 3.501 3.396 1.00 0.75 H new ATOM 0 HG23 ILE A 4 84.263 4.678 3.481 1.00 0.75 H new ATOM 0 HD11 ILE A 4 81.912 3.598 6.733 1.00 1.74 H new ATOM 0 HD12 ILE A 4 83.201 2.377 6.603 1.00 1.74 H new ATOM 0 HD13 ILE A 4 83.555 4.085 6.252 1.00 1.74 H new ATOM 63 N TYR A 5 80.903 2.075 2.277 1.00 0.78 N ATOM 64 CA TYR A 5 79.635 1.292 2.232 1.00 0.78 C ATOM 65 C TYR A 5 79.625 0.369 1.010 1.00 0.92 C ATOM 66 O TYR A 5 78.904 -0.609 0.963 1.00 0.99 O ATOM 67 CB TYR A 5 78.528 2.341 2.122 1.00 0.78 C ATOM 68 CG TYR A 5 78.531 3.206 3.360 1.00 0.92 C ATOM 69 CD1 TYR A 5 77.844 2.791 4.506 1.00 1.77 C ATOM 70 CD2 TYR A 5 79.223 4.423 3.360 1.00 1.31 C ATOM 71 CE1 TYR A 5 77.848 3.594 5.654 1.00 2.00 C ATOM 72 CE2 TYR A 5 79.227 5.225 4.507 1.00 1.36 C ATOM 73 CZ TYR A 5 78.540 4.811 5.654 1.00 1.35 C ATOM 74 OH TYR A 5 78.544 5.601 6.785 1.00 1.60 O ATOM 0 H TYR A 5 80.795 3.083 2.165 1.00 0.78 H new ATOM 0 HA TYR A 5 79.510 0.657 3.109 1.00 0.78 H new ATOM 0 HB2 TYR A 5 78.681 2.956 1.235 1.00 0.78 H new ATOM 0 HB3 TYR A 5 77.560 1.853 2.008 1.00 0.78 H new ATOM 0 HD1 TYR A 5 77.311 1.852 4.506 1.00 1.77 H new ATOM 0 HD2 TYR A 5 79.754 4.743 2.475 1.00 1.31 H new ATOM 0 HE1 TYR A 5 77.317 3.274 6.539 1.00 2.00 H new ATOM 0 HE2 TYR A 5 79.761 6.164 4.507 1.00 1.36 H new ATOM 0 HH TYR A 5 79.071 6.410 6.617 1.00 1.60 H new ATOM 84 N LYS A 6 80.420 0.673 0.021 1.00 1.02 N ATOM 85 CA LYS A 6 80.457 -0.187 -1.196 1.00 1.19 C ATOM 86 C LYS A 6 80.806 -1.628 -0.817 1.00 1.15 C ATOM 87 O LYS A 6 80.584 -2.551 -1.574 1.00 1.19 O ATOM 88 CB LYS A 6 81.554 0.418 -2.073 1.00 1.38 C ATOM 89 CG LYS A 6 82.873 0.443 -1.296 1.00 1.86 C ATOM 90 CD LYS A 6 83.903 -0.434 -2.011 1.00 1.94 C ATOM 91 CE LYS A 6 84.051 -1.761 -1.262 1.00 2.16 C ATOM 92 NZ LYS A 6 85.501 -2.088 -1.341 1.00 2.91 N ATOM 0 H LYS A 6 81.045 1.479 0.003 1.00 1.02 H new ATOM 0 HA LYS A 6 79.495 -0.219 -1.708 1.00 1.19 H new ATOM 0 HB2 LYS A 6 81.668 -0.167 -2.986 1.00 1.38 H new ATOM 0 HB3 LYS A 6 81.278 1.429 -2.374 1.00 1.38 H new ATOM 0 HG2 LYS A 6 83.242 1.466 -1.218 1.00 1.86 H new ATOM 0 HG3 LYS A 6 82.716 0.082 -0.280 1.00 1.86 H new ATOM 0 HD2 LYS A 6 83.590 -0.617 -3.039 1.00 1.94 H new ATOM 0 HD3 LYS A 6 84.864 0.079 -2.057 1.00 1.94 H new ATOM 0 HE2 LYS A 6 83.723 -1.669 -0.227 1.00 2.16 H new ATOM 0 HE3 LYS A 6 83.445 -2.542 -1.720 1.00 2.16 H new ATOM 0 HZ1 LYS A 6 85.682 -2.986 -0.849 1.00 2.91 H new ATOM 0 HZ2 LYS A 6 85.783 -2.177 -2.338 1.00 2.91 H new ATOM 0 HZ3 LYS A 6 86.053 -1.330 -0.891 1.00 2.91 H new ATOM 106 N ALA A 7 81.353 -1.829 0.352 1.00 1.13 N ATOM 107 CA ALA A 7 81.714 -3.211 0.778 1.00 1.14 C ATOM 108 C ALA A 7 80.456 -3.978 1.195 1.00 1.06 C ATOM 109 O ALA A 7 80.379 -5.184 1.059 1.00 1.10 O ATOM 110 CB ALA A 7 82.651 -3.027 1.971 1.00 1.20 C ATOM 0 H ALA A 7 81.565 -1.096 1.029 1.00 1.13 H new ATOM 0 HA ALA A 7 82.184 -3.782 -0.023 1.00 1.14 H new ATOM 0 HB1 ALA A 7 82.962 -4.003 2.343 1.00 1.20 H new ATOM 0 HB2 ALA A 7 83.529 -2.460 1.660 1.00 1.20 H new ATOM 0 HB3 ALA A 7 82.131 -2.486 2.762 1.00 1.20 H new ATOM 116 N ALA A 8 79.469 -3.290 1.701 1.00 0.99 N ATOM 117 CA ALA A 8 78.218 -3.982 2.124 1.00 0.95 C ATOM 118 C ALA A 8 77.551 -4.648 0.918 1.00 0.95 C ATOM 119 O ALA A 8 77.233 -5.821 0.941 1.00 1.02 O ATOM 120 CB ALA A 8 77.325 -2.875 2.686 1.00 0.91 C ATOM 0 H ALA A 8 79.475 -2.279 1.840 1.00 0.99 H new ATOM 0 HA ALA A 8 78.406 -4.766 2.857 1.00 0.95 H new ATOM 0 HB1 ALA A 8 76.380 -3.304 3.021 1.00 0.91 H new ATOM 0 HB2 ALA A 8 77.825 -2.397 3.528 1.00 0.91 H new ATOM 0 HB3 ALA A 8 77.132 -2.134 1.910 1.00 0.91 H new ATOM 126 N VAL A 9 77.338 -3.909 -0.135 1.00 0.97 N ATOM 127 CA VAL A 9 76.692 -4.496 -1.343 1.00 1.07 C ATOM 128 C VAL A 9 77.534 -5.656 -1.884 1.00 1.16 C ATOM 129 O VAL A 9 77.035 -6.735 -2.132 1.00 1.18 O ATOM 130 CB VAL A 9 76.642 -3.354 -2.357 1.00 1.21 C ATOM 131 CG1 VAL A 9 75.847 -3.796 -3.587 1.00 1.89 C ATOM 132 CG2 VAL A 9 75.963 -2.140 -1.719 1.00 1.49 C ATOM 0 H VAL A 9 77.584 -2.922 -0.212 1.00 0.97 H new ATOM 0 HA VAL A 9 75.701 -4.896 -1.128 1.00 1.07 H new ATOM 0 HB VAL A 9 77.656 -3.089 -2.658 1.00 1.21 H new ATOM 0 HG11 VAL A 9 75.812 -2.981 -4.310 1.00 1.89 H new ATOM 0 HG12 VAL A 9 76.329 -4.662 -4.040 1.00 1.89 H new ATOM 0 HG13 VAL A 9 74.832 -4.060 -3.289 1.00 1.89 H new ATOM 0 HG21 VAL A 9 75.926 -1.323 -2.440 1.00 1.49 H new ATOM 0 HG22 VAL A 9 74.949 -2.406 -1.419 1.00 1.49 H new ATOM 0 HG23 VAL A 9 76.530 -1.825 -0.843 1.00 1.49 H new ATOM 142 N GLU A 10 78.808 -5.441 -2.070 1.00 1.28 N ATOM 143 CA GLU A 10 79.680 -6.531 -2.596 1.00 1.44 C ATOM 144 C GLU A 10 79.601 -7.757 -1.683 1.00 1.41 C ATOM 145 O GLU A 10 79.517 -8.879 -2.142 1.00 1.54 O ATOM 146 CB GLU A 10 81.093 -5.946 -2.586 1.00 1.68 C ATOM 147 CG GLU A 10 81.172 -4.782 -3.575 1.00 2.16 C ATOM 148 CD GLU A 10 82.626 -4.330 -3.716 1.00 2.64 C ATOM 149 OE1 GLU A 10 83.484 -4.968 -3.128 1.00 3.13 O ATOM 150 OE2 GLU A 10 82.858 -3.354 -4.411 1.00 3.13 O ATOM 0 H GLU A 10 79.283 -4.558 -1.881 1.00 1.28 H new ATOM 0 HA GLU A 10 79.380 -6.856 -3.592 1.00 1.44 H new ATOM 0 HB2 GLU A 10 81.349 -5.603 -1.583 1.00 1.68 H new ATOM 0 HB3 GLU A 10 81.818 -6.715 -2.854 1.00 1.68 H new ATOM 0 HG2 GLU A 10 80.779 -5.088 -4.545 1.00 2.16 H new ATOM 0 HG3 GLU A 10 80.555 -3.954 -3.228 1.00 2.16 H new ATOM 157 N GLN A 11 79.627 -7.553 -0.395 1.00 1.37 N ATOM 158 CA GLN A 11 79.553 -8.709 0.544 1.00 1.43 C ATOM 159 C GLN A 11 78.343 -9.585 0.209 1.00 1.24 C ATOM 160 O GLN A 11 78.324 -10.767 0.490 1.00 1.31 O ATOM 161 CB GLN A 11 79.396 -8.083 1.930 1.00 1.58 C ATOM 162 CG GLN A 11 80.727 -7.467 2.366 1.00 1.88 C ATOM 163 CD GLN A 11 81.474 -8.450 3.269 1.00 2.09 C ATOM 164 OE1 GLN A 11 82.473 -9.018 2.874 1.00 2.64 O ATOM 165 NE2 GLN A 11 81.028 -8.677 4.475 1.00 2.48 N ATOM 0 H GLN A 11 79.696 -6.637 0.048 1.00 1.37 H new ATOM 0 HA GLN A 11 80.434 -9.348 0.483 1.00 1.43 H new ATOM 0 HB2 GLN A 11 78.619 -7.319 1.910 1.00 1.58 H new ATOM 0 HB3 GLN A 11 79.081 -8.839 2.649 1.00 1.58 H new ATOM 0 HG2 GLN A 11 81.333 -7.228 1.492 1.00 1.88 H new ATOM 0 HG3 GLN A 11 80.550 -6.532 2.897 1.00 1.88 H new ATOM 0 HE21 GLN A 11 80.189 -8.200 4.807 1.00 2.48 H new ATOM 0 HE22 GLN A 11 81.518 -9.331 5.085 1.00 2.48 H new ATOM 174 N LEU A 12 77.332 -9.014 -0.389 1.00 1.24 N ATOM 175 CA LEU A 12 76.125 -9.816 -0.742 1.00 1.13 C ATOM 176 C LEU A 12 76.405 -10.678 -1.976 1.00 1.02 C ATOM 177 O LEU A 12 77.293 -10.394 -2.754 1.00 1.28 O ATOM 178 CB LEU A 12 75.040 -8.782 -1.047 1.00 1.12 C ATOM 179 CG LEU A 12 74.734 -7.974 0.216 1.00 1.28 C ATOM 180 CD1 LEU A 12 73.836 -6.788 -0.143 1.00 2.02 C ATOM 181 CD2 LEU A 12 74.015 -8.868 1.229 1.00 1.49 C ATOM 0 H LEU A 12 77.290 -8.028 -0.648 1.00 1.24 H new ATOM 0 HA LEU A 12 75.830 -10.494 0.059 1.00 1.13 H new ATOM 0 HB2 LEU A 12 75.370 -8.117 -1.845 1.00 1.12 H new ATOM 0 HB3 LEU A 12 74.137 -9.280 -1.400 1.00 1.12 H new ATOM 0 HG LEU A 12 75.665 -7.608 0.649 1.00 1.28 H new ATOM 0 HD11 LEU A 12 73.617 -6.212 0.756 1.00 2.02 H new ATOM 0 HD12 LEU A 12 74.345 -6.152 -0.867 1.00 2.02 H new ATOM 0 HD13 LEU A 12 72.904 -7.154 -0.574 1.00 2.02 H new ATOM 0 HD21 LEU A 12 73.796 -8.294 2.130 1.00 1.49 H new ATOM 0 HD22 LEU A 12 73.084 -9.233 0.796 1.00 1.49 H new ATOM 0 HD23 LEU A 12 74.653 -9.715 1.484 1.00 1.49 H new ATOM 193 N THR A 13 75.653 -11.729 -2.162 1.00 0.93 N ATOM 194 CA THR A 13 75.878 -12.603 -3.350 1.00 0.93 C ATOM 195 C THR A 13 74.705 -12.478 -4.326 1.00 0.88 C ATOM 196 O THR A 13 73.638 -12.012 -3.975 1.00 0.86 O ATOM 197 CB THR A 13 75.969 -14.024 -2.791 1.00 1.03 C ATOM 198 OG1 THR A 13 75.089 -14.155 -1.684 1.00 1.13 O ATOM 199 CG2 THR A 13 77.404 -14.305 -2.340 1.00 1.20 C ATOM 0 H THR A 13 74.895 -12.020 -1.545 1.00 0.93 H new ATOM 0 HA THR A 13 76.778 -12.329 -3.900 1.00 0.93 H new ATOM 0 HB THR A 13 75.686 -14.737 -3.565 1.00 1.03 H new ATOM 0 HG1 THR A 13 75.146 -15.066 -1.327 1.00 1.13 H new ATOM 0 HG21 THR A 13 77.469 -15.318 -1.942 1.00 1.20 H new ATOM 0 HG22 THR A 13 78.079 -14.206 -3.190 1.00 1.20 H new ATOM 0 HG23 THR A 13 77.688 -13.592 -1.566 1.00 1.20 H new ATOM 207 N GLU A 14 74.896 -12.885 -5.549 1.00 0.88 N ATOM 208 CA GLU A 14 73.797 -12.786 -6.554 1.00 0.87 C ATOM 209 C GLU A 14 72.507 -13.405 -6.008 1.00 0.82 C ATOM 210 O GLU A 14 71.441 -12.833 -6.115 1.00 0.79 O ATOM 211 CB GLU A 14 74.301 -13.577 -7.762 1.00 0.99 C ATOM 212 CG GLU A 14 73.641 -13.042 -9.035 1.00 1.98 C ATOM 213 CD GLU A 14 73.897 -14.014 -10.188 1.00 2.36 C ATOM 214 OE1 GLU A 14 74.176 -15.169 -9.912 1.00 3.17 O ATOM 215 OE2 GLU A 14 73.809 -13.588 -11.327 1.00 2.36 O ATOM 0 H GLU A 14 75.767 -13.283 -5.899 1.00 0.88 H new ATOM 0 HA GLU A 14 73.563 -11.752 -6.805 1.00 0.87 H new ATOM 0 HB2 GLU A 14 75.385 -13.492 -7.839 1.00 0.99 H new ATOM 0 HB3 GLU A 14 74.072 -14.635 -7.638 1.00 0.99 H new ATOM 0 HG2 GLU A 14 72.569 -12.921 -8.879 1.00 1.98 H new ATOM 0 HG3 GLU A 14 74.041 -12.058 -9.279 1.00 1.98 H new ATOM 222 N GLU A 15 72.591 -14.573 -5.432 1.00 0.85 N ATOM 223 CA GLU A 15 71.365 -15.228 -4.890 1.00 0.84 C ATOM 224 C GLU A 15 70.803 -14.431 -3.709 1.00 0.76 C ATOM 225 O GLU A 15 69.611 -14.406 -3.479 1.00 0.70 O ATOM 226 CB GLU A 15 71.824 -16.612 -4.431 1.00 0.92 C ATOM 227 CG GLU A 15 71.840 -17.570 -5.623 1.00 1.49 C ATOM 228 CD GLU A 15 70.446 -18.170 -5.816 1.00 1.88 C ATOM 229 OE1 GLU A 15 69.481 -17.480 -5.531 1.00 2.07 O ATOM 230 OE2 GLU A 15 70.368 -19.309 -6.246 1.00 2.62 O ATOM 0 H GLU A 15 73.455 -15.102 -5.313 1.00 0.85 H new ATOM 0 HA GLU A 15 70.571 -15.285 -5.635 1.00 0.84 H new ATOM 0 HB2 GLU A 15 72.819 -16.548 -3.990 1.00 0.92 H new ATOM 0 HB3 GLU A 15 71.156 -16.990 -3.657 1.00 0.92 H new ATOM 0 HG2 GLU A 15 72.147 -17.040 -6.525 1.00 1.49 H new ATOM 0 HG3 GLU A 15 72.569 -18.363 -5.456 1.00 1.49 H new ATOM 237 N GLN A 16 71.649 -13.787 -2.953 1.00 0.79 N ATOM 238 CA GLN A 16 71.157 -13.003 -1.786 1.00 0.74 C ATOM 239 C GLN A 16 70.724 -11.598 -2.234 1.00 0.68 C ATOM 240 O GLN A 16 69.970 -10.928 -1.556 1.00 0.67 O ATOM 241 CB GLN A 16 72.360 -12.960 -0.826 1.00 0.79 C ATOM 242 CG GLN A 16 72.483 -11.583 -0.168 1.00 0.88 C ATOM 243 CD GLN A 16 71.266 -11.329 0.722 1.00 1.70 C ATOM 244 OE1 GLN A 16 70.756 -12.237 1.347 1.00 2.53 O ATOM 245 NE2 GLN A 16 70.773 -10.123 0.806 1.00 2.20 N ATOM 0 H GLN A 16 72.659 -13.770 -3.093 1.00 0.79 H new ATOM 0 HA GLN A 16 70.281 -13.442 -1.309 1.00 0.74 H new ATOM 0 HB2 GLN A 16 72.246 -13.726 -0.059 1.00 0.79 H new ATOM 0 HB3 GLN A 16 73.275 -13.190 -1.372 1.00 0.79 H new ATOM 0 HG2 GLN A 16 73.396 -11.532 0.425 1.00 0.88 H new ATOM 0 HG3 GLN A 16 72.555 -10.809 -0.932 1.00 0.88 H new ATOM 0 HE21 GLN A 16 71.200 -9.360 0.282 1.00 2.20 H new ATOM 0 HE22 GLN A 16 69.960 -9.944 1.396 1.00 2.20 H new ATOM 254 N LYS A 17 71.197 -11.148 -3.363 1.00 0.69 N ATOM 255 CA LYS A 17 70.812 -9.787 -3.839 1.00 0.68 C ATOM 256 C LYS A 17 69.552 -9.855 -4.708 1.00 0.62 C ATOM 257 O LYS A 17 68.752 -8.941 -4.729 1.00 0.57 O ATOM 258 CB LYS A 17 72.006 -9.305 -4.664 1.00 0.79 C ATOM 259 CG LYS A 17 73.064 -8.713 -3.731 1.00 1.01 C ATOM 260 CD LYS A 17 73.925 -7.712 -4.502 1.00 1.53 C ATOM 261 CE LYS A 17 75.040 -8.458 -5.240 1.00 1.70 C ATOM 262 NZ LYS A 17 74.537 -8.623 -6.632 1.00 2.33 N ATOM 0 H LYS A 17 71.831 -11.661 -3.976 1.00 0.69 H new ATOM 0 HA LYS A 17 70.585 -9.114 -3.012 1.00 0.68 H new ATOM 0 HB2 LYS A 17 72.429 -10.134 -5.231 1.00 0.79 H new ATOM 0 HB3 LYS A 17 71.683 -8.556 -5.387 1.00 0.79 H new ATOM 0 HG2 LYS A 17 72.583 -8.220 -2.886 1.00 1.01 H new ATOM 0 HG3 LYS A 17 73.689 -9.507 -3.323 1.00 1.01 H new ATOM 0 HD2 LYS A 17 73.310 -7.160 -5.213 1.00 1.53 H new ATOM 0 HD3 LYS A 17 74.354 -6.981 -3.816 1.00 1.53 H new ATOM 0 HE2 LYS A 17 75.972 -7.893 -5.221 1.00 1.70 H new ATOM 0 HE3 LYS A 17 75.243 -9.423 -4.777 1.00 1.70 H new ATOM 0 HZ1 LYS A 17 74.655 -9.613 -6.929 1.00 2.33 H new ATOM 0 HZ2 LYS A 17 73.529 -8.368 -6.670 1.00 2.33 H new ATOM 0 HZ3 LYS A 17 75.075 -8.004 -7.271 1.00 2.33 H new ATOM 276 N ASN A 18 69.370 -10.929 -5.426 1.00 0.65 N ATOM 277 CA ASN A 18 68.162 -11.048 -6.293 1.00 0.64 C ATOM 278 C ASN A 18 66.892 -10.757 -5.486 1.00 0.58 C ATOM 279 O ASN A 18 65.852 -10.455 -6.036 1.00 0.56 O ATOM 280 CB ASN A 18 68.166 -12.499 -6.782 1.00 0.73 C ATOM 281 CG ASN A 18 68.184 -13.444 -5.579 1.00 0.91 C ATOM 282 OD1 ASN A 18 68.010 -13.018 -4.455 1.00 1.55 O ATOM 283 ND2 ASN A 18 68.386 -14.719 -5.768 1.00 1.35 N ATOM 0 H ASN A 18 70.003 -11.728 -5.450 1.00 0.65 H new ATOM 0 HA ASN A 18 68.179 -10.337 -7.119 1.00 0.64 H new ATOM 0 HB2 ASN A 18 67.285 -12.690 -7.394 1.00 0.73 H new ATOM 0 HB3 ASN A 18 69.037 -12.679 -7.412 1.00 0.73 H new ATOM 0 HD21 ASN A 18 68.398 -15.357 -4.972 1.00 1.35 H new ATOM 0 HD22 ASN A 18 68.532 -15.078 -6.712 1.00 1.35 H new ATOM 290 N GLU A 19 66.968 -10.846 -4.186 1.00 0.62 N ATOM 291 CA GLU A 19 65.765 -10.575 -3.348 1.00 0.64 C ATOM 292 C GLU A 19 65.436 -9.080 -3.352 1.00 0.58 C ATOM 293 O GLU A 19 64.286 -8.687 -3.327 1.00 0.61 O ATOM 294 CB GLU A 19 66.151 -11.034 -1.942 1.00 0.75 C ATOM 295 CG GLU A 19 64.931 -11.645 -1.250 1.00 1.47 C ATOM 296 CD GLU A 19 64.867 -13.142 -1.554 1.00 2.01 C ATOM 297 OE1 GLU A 19 65.862 -13.675 -2.019 1.00 2.64 O ATOM 298 OE2 GLU A 19 63.825 -13.731 -1.319 1.00 2.50 O ATOM 0 H GLU A 19 67.811 -11.095 -3.668 1.00 0.62 H new ATOM 0 HA GLU A 19 64.881 -11.093 -3.720 1.00 0.64 H new ATOM 0 HB2 GLU A 19 66.956 -11.767 -1.996 1.00 0.75 H new ATOM 0 HB3 GLU A 19 66.526 -10.190 -1.363 1.00 0.75 H new ATOM 0 HG2 GLU A 19 64.992 -11.484 -0.174 1.00 1.47 H new ATOM 0 HG3 GLU A 19 64.021 -11.154 -1.594 1.00 1.47 H new ATOM 305 N PHE A 20 66.437 -8.242 -3.380 1.00 0.58 N ATOM 306 CA PHE A 20 66.178 -6.773 -3.382 1.00 0.59 C ATOM 307 C PHE A 20 65.812 -6.299 -4.791 1.00 0.53 C ATOM 308 O PHE A 20 65.028 -5.386 -4.964 1.00 0.54 O ATOM 309 CB PHE A 20 67.493 -6.141 -2.923 1.00 0.67 C ATOM 310 CG PHE A 20 67.650 -6.335 -1.435 1.00 1.04 C ATOM 311 CD1 PHE A 20 66.597 -6.008 -0.571 1.00 1.87 C ATOM 312 CD2 PHE A 20 68.847 -6.843 -0.917 1.00 1.85 C ATOM 313 CE1 PHE A 20 66.741 -6.190 0.809 1.00 2.57 C ATOM 314 CE2 PHE A 20 68.992 -7.025 0.465 1.00 2.52 C ATOM 315 CZ PHE A 20 67.938 -6.698 1.327 1.00 2.67 C ATOM 0 H PHE A 20 67.421 -8.510 -3.402 1.00 0.58 H new ATOM 0 HA PHE A 20 65.346 -6.499 -2.734 1.00 0.59 H new ATOM 0 HB2 PHE A 20 68.331 -6.596 -3.451 1.00 0.67 H new ATOM 0 HB3 PHE A 20 67.503 -5.078 -3.165 1.00 0.67 H new ATOM 0 HD1 PHE A 20 65.674 -5.615 -0.970 1.00 1.87 H new ATOM 0 HD2 PHE A 20 69.659 -7.095 -1.583 1.00 1.85 H new ATOM 0 HE1 PHE A 20 65.928 -5.938 1.474 1.00 2.57 H new ATOM 0 HE2 PHE A 20 69.916 -7.417 0.865 1.00 2.52 H new ATOM 0 HZ PHE A 20 68.049 -6.838 2.392 1.00 2.67 H new ATOM 325 N LYS A 21 66.370 -6.911 -5.800 1.00 0.53 N ATOM 326 CA LYS A 21 66.046 -6.491 -7.195 1.00 0.53 C ATOM 327 C LYS A 21 64.534 -6.545 -7.425 1.00 0.50 C ATOM 328 O LYS A 21 63.919 -5.570 -7.809 1.00 0.63 O ATOM 329 CB LYS A 21 66.760 -7.505 -8.091 1.00 0.61 C ATOM 330 CG LYS A 21 66.674 -7.048 -9.548 1.00 0.68 C ATOM 331 CD LYS A 21 68.079 -7.007 -10.154 1.00 1.26 C ATOM 332 CE LYS A 21 68.582 -8.434 -10.372 1.00 1.85 C ATOM 333 NZ LYS A 21 69.992 -8.422 -9.889 1.00 1.94 N ATOM 0 H LYS A 21 67.034 -7.681 -5.720 1.00 0.53 H new ATOM 0 HA LYS A 21 66.363 -5.469 -7.402 1.00 0.53 H new ATOM 0 HB2 LYS A 21 67.803 -7.601 -7.790 1.00 0.61 H new ATOM 0 HB3 LYS A 21 66.304 -8.489 -7.980 1.00 0.61 H new ATOM 0 HG2 LYS A 21 66.041 -7.729 -10.117 1.00 0.68 H new ATOM 0 HG3 LYS A 21 66.213 -6.062 -9.604 1.00 0.68 H new ATOM 0 HD2 LYS A 21 68.063 -6.467 -11.101 1.00 1.26 H new ATOM 0 HD3 LYS A 21 68.757 -6.468 -9.492 1.00 1.26 H new ATOM 0 HE2 LYS A 21 67.980 -9.154 -9.817 1.00 1.85 H new ATOM 0 HE3 LYS A 21 68.527 -8.716 -11.423 1.00 1.85 H new ATOM 0 HZ1 LYS A 21 70.407 -9.368 -10.006 1.00 1.94 H new ATOM 0 HZ2 LYS A 21 70.542 -7.732 -10.440 1.00 1.94 H new ATOM 0 HZ3 LYS A 21 70.012 -8.157 -8.884 1.00 1.94 H new ATOM 347 N ALA A 22 63.931 -7.678 -7.192 1.00 0.51 N ATOM 348 CA ALA A 22 62.458 -7.796 -7.397 1.00 0.60 C ATOM 349 C ALA A 22 61.710 -7.002 -6.322 1.00 0.51 C ATOM 350 O ALA A 22 60.504 -6.865 -6.367 1.00 0.50 O ATOM 351 CB ALA A 22 62.160 -9.290 -7.268 1.00 0.76 C ATOM 0 H ALA A 22 64.394 -8.528 -6.869 1.00 0.51 H new ATOM 0 HA ALA A 22 62.141 -7.400 -8.361 1.00 0.60 H new ATOM 0 HB1 ALA A 22 61.093 -9.461 -7.407 1.00 0.76 H new ATOM 0 HB2 ALA A 22 62.717 -9.839 -8.027 1.00 0.76 H new ATOM 0 HB3 ALA A 22 62.458 -9.636 -6.278 1.00 0.76 H new ATOM 357 N ALA A 23 62.415 -6.479 -5.358 1.00 0.51 N ATOM 358 CA ALA A 23 61.745 -5.693 -4.284 1.00 0.47 C ATOM 359 C ALA A 23 62.042 -4.201 -4.458 1.00 0.43 C ATOM 360 O ALA A 23 61.410 -3.357 -3.856 1.00 0.46 O ATOM 361 CB ALA A 23 62.349 -6.210 -2.978 1.00 0.58 C ATOM 0 H ALA A 23 63.428 -6.562 -5.267 1.00 0.51 H new ATOM 0 HA ALA A 23 60.661 -5.806 -4.305 1.00 0.47 H new ATOM 0 HB1 ALA A 23 61.905 -5.678 -2.136 1.00 0.58 H new ATOM 0 HB2 ALA A 23 62.147 -7.277 -2.881 1.00 0.58 H new ATOM 0 HB3 ALA A 23 63.426 -6.044 -2.985 1.00 0.58 H new ATOM 367 N PHE A 24 63.001 -3.873 -5.279 1.00 0.54 N ATOM 368 CA PHE A 24 63.342 -2.437 -5.494 1.00 0.56 C ATOM 369 C PHE A 24 62.812 -1.963 -6.850 1.00 0.56 C ATOM 370 O PHE A 24 62.279 -0.878 -6.974 1.00 0.60 O ATOM 371 CB PHE A 24 64.870 -2.387 -5.468 1.00 0.66 C ATOM 372 CG PHE A 24 65.339 -1.046 -5.979 1.00 0.60 C ATOM 373 CD1 PHE A 24 65.344 -0.783 -7.353 1.00 1.45 C ATOM 374 CD2 PHE A 24 65.769 -0.065 -5.076 1.00 1.24 C ATOM 375 CE1 PHE A 24 65.779 0.461 -7.826 1.00 1.61 C ATOM 376 CE2 PHE A 24 66.203 1.179 -5.549 1.00 1.24 C ATOM 377 CZ PHE A 24 66.209 1.442 -6.924 1.00 0.94 C ATOM 0 H PHE A 24 63.564 -4.537 -5.811 1.00 0.54 H new ATOM 0 HA PHE A 24 62.899 -1.789 -4.738 1.00 0.56 H new ATOM 0 HB2 PHE A 24 65.232 -2.548 -4.453 1.00 0.66 H new ATOM 0 HB3 PHE A 24 65.281 -3.187 -6.084 1.00 0.66 H new ATOM 0 HD1 PHE A 24 65.012 -1.539 -8.049 1.00 1.45 H new ATOM 0 HD2 PHE A 24 65.766 -0.268 -4.015 1.00 1.24 H new ATOM 0 HE1 PHE A 24 65.783 0.664 -8.887 1.00 1.61 H new ATOM 0 HE2 PHE A 24 66.533 1.936 -4.853 1.00 1.24 H new ATOM 0 HZ PHE A 24 66.545 2.401 -7.289 1.00 0.94 H new ATOM 387 N ASP A 25 62.953 -2.768 -7.868 1.00 0.58 N ATOM 388 CA ASP A 25 62.458 -2.362 -9.215 1.00 0.64 C ATOM 389 C ASP A 25 60.933 -2.215 -9.198 1.00 0.66 C ATOM 390 O ASP A 25 60.356 -1.545 -10.032 1.00 0.76 O ATOM 391 CB ASP A 25 62.876 -3.498 -10.149 1.00 0.68 C ATOM 392 CG ASP A 25 62.436 -3.172 -11.578 1.00 1.05 C ATOM 393 OD1 ASP A 25 63.043 -2.302 -12.179 1.00 1.78 O ATOM 394 OD2 ASP A 25 61.501 -3.800 -12.046 1.00 1.58 O ATOM 0 H ASP A 25 63.389 -3.689 -7.825 1.00 0.58 H new ATOM 0 HA ASP A 25 62.865 -1.402 -9.532 1.00 0.64 H new ATOM 0 HB2 ASP A 25 63.957 -3.634 -10.112 1.00 0.68 H new ATOM 0 HB3 ASP A 25 62.425 -4.435 -9.823 1.00 0.68 H new ATOM 399 N ILE A 26 60.277 -2.836 -8.257 1.00 0.61 N ATOM 400 CA ILE A 26 58.791 -2.732 -8.190 1.00 0.67 C ATOM 401 C ILE A 26 58.376 -1.387 -7.587 1.00 0.73 C ATOM 402 O ILE A 26 57.205 -1.108 -7.419 1.00 0.99 O ATOM 403 CB ILE A 26 58.354 -3.881 -7.283 1.00 0.70 C ATOM 404 CG1 ILE A 26 58.871 -5.202 -7.860 1.00 0.66 C ATOM 405 CG2 ILE A 26 56.825 -3.911 -7.206 1.00 0.83 C ATOM 406 CD1 ILE A 26 58.129 -6.373 -7.214 1.00 0.84 C ATOM 0 H ILE A 26 60.705 -3.411 -7.531 1.00 0.61 H new ATOM 0 HA ILE A 26 58.331 -2.791 -9.176 1.00 0.67 H new ATOM 0 HB ILE A 26 58.762 -3.740 -6.282 1.00 0.70 H new ATOM 0 HG12 ILE A 26 58.727 -5.219 -8.940 1.00 0.66 H new ATOM 0 HG13 ILE A 26 59.942 -5.294 -7.680 1.00 0.66 H new ATOM 0 HG21 ILE A 26 56.509 -4.730 -6.560 1.00 0.83 H new ATOM 0 HG22 ILE A 26 56.463 -2.967 -6.799 1.00 0.83 H new ATOM 0 HG23 ILE A 26 56.413 -4.058 -8.205 1.00 0.83 H new ATOM 0 HD11 ILE A 26 58.500 -7.311 -7.627 1.00 0.84 H new ATOM 0 HD12 ILE A 26 58.296 -6.360 -6.137 1.00 0.84 H new ATOM 0 HD13 ILE A 26 57.062 -6.284 -7.417 1.00 0.84 H new ATOM 418 N PHE A 27 59.324 -0.554 -7.257 1.00 0.57 N ATOM 419 CA PHE A 27 58.975 0.769 -6.663 1.00 0.63 C ATOM 420 C PHE A 27 59.595 1.904 -7.483 1.00 0.59 C ATOM 421 O PHE A 27 59.653 3.037 -7.047 1.00 0.67 O ATOM 422 CB PHE A 27 59.567 0.740 -5.254 1.00 0.70 C ATOM 423 CG PHE A 27 58.904 -0.353 -4.452 1.00 0.67 C ATOM 424 CD1 PHE A 27 59.390 -1.664 -4.518 1.00 1.17 C ATOM 425 CD2 PHE A 27 57.802 -0.055 -3.641 1.00 1.44 C ATOM 426 CE1 PHE A 27 58.774 -2.677 -3.774 1.00 1.20 C ATOM 427 CE2 PHE A 27 57.186 -1.069 -2.897 1.00 1.65 C ATOM 428 CZ PHE A 27 57.672 -2.380 -2.964 1.00 1.09 C ATOM 0 H PHE A 27 60.322 -0.730 -7.372 1.00 0.57 H new ATOM 0 HA PHE A 27 57.899 0.942 -6.650 1.00 0.63 H new ATOM 0 HB2 PHE A 27 60.642 0.568 -5.303 1.00 0.70 H new ATOM 0 HB3 PHE A 27 59.420 1.704 -4.766 1.00 0.70 H new ATOM 0 HD1 PHE A 27 60.240 -1.894 -5.143 1.00 1.17 H new ATOM 0 HD2 PHE A 27 57.427 0.957 -3.589 1.00 1.44 H new ATOM 0 HE1 PHE A 27 59.149 -3.688 -3.825 1.00 1.20 H new ATOM 0 HE2 PHE A 27 56.336 -0.839 -2.272 1.00 1.65 H new ATOM 0 HZ PHE A 27 57.197 -3.162 -2.391 1.00 1.09 H new ATOM 438 N VAL A 28 60.057 1.610 -8.668 1.00 0.58 N ATOM 439 CA VAL A 28 60.668 2.677 -9.514 1.00 0.59 C ATOM 440 C VAL A 28 59.592 3.346 -10.373 1.00 0.64 C ATOM 441 O VAL A 28 59.880 3.950 -11.388 1.00 0.73 O ATOM 442 CB VAL A 28 61.688 1.953 -10.392 1.00 0.60 C ATOM 443 CG1 VAL A 28 62.252 2.926 -11.429 1.00 1.41 C ATOM 444 CG2 VAL A 28 62.827 1.423 -9.518 1.00 1.37 C ATOM 0 H VAL A 28 60.038 0.680 -9.087 1.00 0.58 H new ATOM 0 HA VAL A 28 61.133 3.463 -8.919 1.00 0.59 H new ATOM 0 HB VAL A 28 61.202 1.121 -10.902 1.00 0.60 H new ATOM 0 HG11 VAL A 28 62.979 2.409 -12.055 1.00 1.41 H new ATOM 0 HG12 VAL A 28 61.441 3.304 -12.052 1.00 1.41 H new ATOM 0 HG13 VAL A 28 62.738 3.759 -10.920 1.00 1.41 H new ATOM 0 HG21 VAL A 28 63.555 0.906 -10.143 1.00 1.37 H new ATOM 0 HG22 VAL A 28 63.312 2.255 -9.008 1.00 1.37 H new ATOM 0 HG23 VAL A 28 62.426 0.729 -8.779 1.00 1.37 H new ATOM 454 N LEU A 29 58.354 3.242 -9.974 1.00 0.75 N ATOM 455 CA LEU A 29 57.254 3.868 -10.763 1.00 0.91 C ATOM 456 C LEU A 29 57.626 5.303 -11.149 1.00 1.10 C ATOM 457 O LEU A 29 57.492 6.221 -10.366 1.00 1.54 O ATOM 458 CB LEU A 29 56.045 3.863 -9.827 1.00 1.17 C ATOM 459 CG LEU A 29 56.419 4.537 -8.507 1.00 1.49 C ATOM 460 CD1 LEU A 29 55.376 5.601 -8.160 1.00 2.09 C ATOM 461 CD2 LEU A 29 56.461 3.487 -7.395 1.00 1.73 C ATOM 0 H LEU A 29 58.055 2.749 -9.133 1.00 0.75 H new ATOM 0 HA LEU A 29 57.056 3.332 -11.691 1.00 0.91 H new ATOM 0 HB2 LEU A 29 55.210 4.387 -10.292 1.00 1.17 H new ATOM 0 HB3 LEU A 29 55.717 2.840 -9.645 1.00 1.17 H new ATOM 0 HG LEU A 29 57.398 5.007 -8.605 1.00 1.49 H new ATOM 0 HD11 LEU A 29 55.644 6.080 -7.219 1.00 2.09 H new ATOM 0 HD12 LEU A 29 55.343 6.349 -8.952 1.00 2.09 H new ATOM 0 HD13 LEU A 29 54.397 5.132 -8.062 1.00 2.09 H new ATOM 0 HD21 LEU A 29 56.728 3.966 -6.453 1.00 1.73 H new ATOM 0 HD22 LEU A 29 55.481 3.019 -7.300 1.00 1.73 H new ATOM 0 HD23 LEU A 29 57.204 2.728 -7.639 1.00 1.73 H new ATOM 473 N GLY A 30 58.090 5.501 -12.353 1.00 1.47 N ATOM 474 CA GLY A 30 58.467 6.875 -12.788 1.00 1.89 C ATOM 475 C GLY A 30 59.618 7.390 -11.923 1.00 1.94 C ATOM 476 O GLY A 30 59.407 8.034 -10.913 1.00 2.46 O ATOM 0 H GLY A 30 58.224 4.771 -13.053 1.00 1.47 H new ATOM 0 HA2 GLY A 30 58.763 6.867 -13.837 1.00 1.89 H new ATOM 0 HA3 GLY A 30 57.609 7.542 -12.704 1.00 1.89 H new ATOM 480 N ALA A 31 60.832 7.111 -12.307 1.00 1.89 N ATOM 481 CA ALA A 31 61.996 7.585 -11.503 1.00 2.14 C ATOM 482 C ALA A 31 63.297 7.367 -12.277 1.00 2.28 C ATOM 483 O ALA A 31 64.036 6.439 -12.012 1.00 2.46 O ATOM 484 CB ALA A 31 61.976 6.731 -10.237 1.00 1.97 C ATOM 0 H ALA A 31 61.070 6.576 -13.142 1.00 1.89 H new ATOM 0 HA ALA A 31 61.936 8.650 -11.277 1.00 2.14 H new ATOM 0 HB1 ALA A 31 62.805 7.019 -9.590 1.00 1.97 H new ATOM 0 HB2 ALA A 31 61.034 6.884 -9.710 1.00 1.97 H new ATOM 0 HB3 ALA A 31 62.075 5.679 -10.506 1.00 1.97 H new ATOM 490 N GLU A 32 63.578 8.216 -13.229 1.00 2.73 N ATOM 491 CA GLU A 32 64.831 8.074 -14.031 1.00 2.98 C ATOM 492 C GLU A 32 64.842 6.736 -14.778 1.00 2.33 C ATOM 493 O GLU A 32 64.728 6.692 -15.987 1.00 2.34 O ATOM 494 CB GLU A 32 65.972 8.139 -13.014 1.00 3.71 C ATOM 495 CG GLU A 32 66.411 9.594 -12.839 1.00 4.48 C ATOM 496 CD GLU A 32 65.738 10.186 -11.599 1.00 5.14 C ATOM 497 OE1 GLU A 32 64.609 9.810 -11.326 1.00 5.38 O ATOM 498 OE2 GLU A 32 66.362 11.003 -10.943 1.00 5.71 O ATOM 0 H GLU A 32 62.990 9.008 -13.488 1.00 2.73 H new ATOM 0 HA GLU A 32 64.922 8.853 -14.788 1.00 2.98 H new ATOM 0 HB2 GLU A 32 65.647 7.728 -12.058 1.00 3.71 H new ATOM 0 HB3 GLU A 32 66.812 7.532 -13.353 1.00 3.71 H new ATOM 0 HG2 GLU A 32 67.495 9.648 -12.738 1.00 4.48 H new ATOM 0 HG3 GLU A 32 66.144 10.174 -13.722 1.00 4.48 H new ATOM 505 N ASP A 33 64.978 5.647 -14.075 1.00 2.13 N ATOM 506 CA ASP A 33 64.995 4.320 -14.756 1.00 2.25 C ATOM 507 C ASP A 33 65.095 3.190 -13.726 1.00 1.67 C ATOM 508 O ASP A 33 64.476 2.154 -13.867 1.00 2.00 O ATOM 509 CB ASP A 33 66.237 4.348 -15.645 1.00 3.20 C ATOM 510 CG ASP A 33 65.817 4.248 -17.113 1.00 3.87 C ATOM 511 OD1 ASP A 33 65.700 3.136 -17.601 1.00 4.16 O ATOM 512 OD2 ASP A 33 65.621 5.285 -17.725 1.00 4.49 O ATOM 0 H ASP A 33 65.078 5.617 -13.060 1.00 2.13 H new ATOM 0 HA ASP A 33 64.086 4.141 -15.330 1.00 2.25 H new ATOM 0 HB2 ASP A 33 66.796 5.269 -15.478 1.00 3.20 H new ATOM 0 HB3 ASP A 33 66.900 3.521 -15.388 1.00 3.20 H new ATOM 517 N GLY A 34 65.871 3.378 -12.693 1.00 1.10 N ATOM 518 CA GLY A 34 66.007 2.308 -11.665 1.00 1.18 C ATOM 519 C GLY A 34 66.109 2.935 -10.272 1.00 0.92 C ATOM 520 O GLY A 34 66.843 2.468 -9.424 1.00 1.03 O ATOM 0 H GLY A 34 66.415 4.223 -12.517 1.00 1.10 H new ATOM 0 HA2 GLY A 34 65.149 1.637 -11.710 1.00 1.18 H new ATOM 0 HA3 GLY A 34 66.893 1.706 -11.868 1.00 1.18 H new ATOM 524 N CYS A 35 65.376 3.986 -10.028 1.00 0.78 N ATOM 525 CA CYS A 35 65.428 4.636 -8.687 1.00 0.68 C ATOM 526 C CYS A 35 64.028 4.671 -8.068 1.00 0.69 C ATOM 527 O CYS A 35 63.034 4.687 -8.764 1.00 0.89 O ATOM 528 CB CYS A 35 65.934 6.055 -8.951 1.00 0.78 C ATOM 529 SG CYS A 35 67.690 5.998 -9.388 1.00 1.27 S ATOM 0 H CYS A 35 64.743 4.423 -10.698 1.00 0.78 H new ATOM 0 HA CYS A 35 66.073 4.099 -7.991 1.00 0.68 H new ATOM 0 HB2 CYS A 35 65.362 6.512 -9.758 1.00 0.78 H new ATOM 0 HB3 CYS A 35 65.788 6.675 -8.066 1.00 0.78 H new ATOM 0 HG CYS A 35 68.095 4.763 -9.396 1.00 1.27 H new ATOM 535 N ILE A 36 63.941 4.685 -6.766 1.00 0.57 N ATOM 536 CA ILE A 36 62.599 4.720 -6.117 1.00 0.57 C ATOM 537 C ILE A 36 62.454 5.985 -5.269 1.00 0.50 C ATOM 538 O ILE A 36 63.427 6.620 -4.912 1.00 0.60 O ATOM 539 CB ILE A 36 62.547 3.471 -5.238 1.00 0.63 C ATOM 540 CG1 ILE A 36 63.597 3.584 -4.132 1.00 0.60 C ATOM 541 CG2 ILE A 36 62.835 2.235 -6.090 1.00 0.72 C ATOM 542 CD1 ILE A 36 63.537 2.341 -3.242 1.00 0.75 C ATOM 0 H ILE A 36 64.736 4.674 -6.127 1.00 0.57 H new ATOM 0 HA ILE A 36 61.789 4.735 -6.846 1.00 0.57 H new ATOM 0 HB ILE A 36 61.557 3.381 -4.792 1.00 0.63 H new ATOM 0 HG12 ILE A 36 64.591 3.684 -4.568 1.00 0.60 H new ATOM 0 HG13 ILE A 36 63.419 4.479 -3.537 1.00 0.60 H new ATOM 0 HG21 ILE A 36 62.798 1.344 -5.463 1.00 0.72 H new ATOM 0 HG22 ILE A 36 62.087 2.155 -6.879 1.00 0.72 H new ATOM 0 HG23 ILE A 36 63.825 2.324 -6.536 1.00 0.72 H new ATOM 0 HD11 ILE A 36 64.285 2.421 -2.454 1.00 0.75 H new ATOM 0 HD12 ILE A 36 62.546 2.261 -2.795 1.00 0.75 H new ATOM 0 HD13 ILE A 36 63.737 1.454 -3.843 1.00 0.75 H new ATOM 554 N SER A 37 61.247 6.355 -4.947 1.00 0.54 N ATOM 555 CA SER A 37 61.036 7.580 -4.123 1.00 0.50 C ATOM 556 C SER A 37 61.295 7.276 -2.646 1.00 0.48 C ATOM 557 O SER A 37 60.899 6.248 -2.135 1.00 0.60 O ATOM 558 CB SER A 37 59.573 7.956 -4.345 1.00 0.55 C ATOM 559 OG SER A 37 59.501 9.050 -5.250 1.00 1.02 O ATOM 0 H SER A 37 60.396 5.863 -5.218 1.00 0.54 H new ATOM 0 HA SER A 37 61.712 8.388 -4.402 1.00 0.50 H new ATOM 0 HB2 SER A 37 59.023 7.103 -4.743 1.00 0.55 H new ATOM 0 HB3 SER A 37 59.106 8.222 -3.397 1.00 0.55 H new ATOM 0 HG SER A 37 58.563 9.293 -5.396 1.00 1.02 H new ATOM 565 N THR A 38 61.959 8.163 -1.957 1.00 0.48 N ATOM 566 CA THR A 38 62.242 7.923 -0.514 1.00 0.53 C ATOM 567 C THR A 38 60.949 7.554 0.220 1.00 0.53 C ATOM 568 O THR A 38 60.961 6.815 1.183 1.00 0.59 O ATOM 569 CB THR A 38 62.798 9.249 0.007 1.00 0.64 C ATOM 570 OG1 THR A 38 62.120 10.326 -0.627 1.00 0.62 O ATOM 571 CG2 THR A 38 64.292 9.332 -0.303 1.00 0.85 C ATOM 0 H THR A 38 62.317 9.042 -2.330 1.00 0.48 H new ATOM 0 HA THR A 38 62.942 7.102 -0.359 1.00 0.53 H new ATOM 0 HB THR A 38 62.648 9.309 1.085 1.00 0.64 H new ATOM 0 HG1 THR A 38 62.655 10.651 -1.381 1.00 0.62 H new ATOM 0 HG21 THR A 38 64.689 10.277 0.068 1.00 0.85 H new ATOM 0 HG22 THR A 38 64.811 8.505 0.182 1.00 0.85 H new ATOM 0 HG23 THR A 38 64.444 9.273 -1.381 1.00 0.85 H new ATOM 579 N LYS A 39 59.836 8.064 -0.230 1.00 0.60 N ATOM 580 CA LYS A 39 58.544 7.741 0.439 1.00 0.73 C ATOM 581 C LYS A 39 58.092 6.327 0.062 1.00 0.66 C ATOM 582 O LYS A 39 57.279 5.725 0.735 1.00 0.87 O ATOM 583 CB LYS A 39 57.555 8.782 -0.087 1.00 0.90 C ATOM 584 CG LYS A 39 57.563 10.003 0.834 1.00 1.78 C ATOM 585 CD LYS A 39 56.893 11.181 0.124 1.00 2.12 C ATOM 586 CE LYS A 39 57.511 12.493 0.615 1.00 2.70 C ATOM 587 NZ LYS A 39 56.352 13.394 0.862 1.00 2.96 N ATOM 0 H LYS A 39 59.765 8.690 -1.032 1.00 0.60 H new ATOM 0 HA LYS A 39 58.622 7.768 1.526 1.00 0.73 H new ATOM 0 HB2 LYS A 39 57.825 9.076 -1.101 1.00 0.90 H new ATOM 0 HB3 LYS A 39 56.553 8.356 -0.135 1.00 0.90 H new ATOM 0 HG2 LYS A 39 57.037 9.776 1.761 1.00 1.78 H new ATOM 0 HG3 LYS A 39 58.587 10.262 1.104 1.00 1.78 H new ATOM 0 HD2 LYS A 39 57.019 11.089 -0.955 1.00 2.12 H new ATOM 0 HD3 LYS A 39 55.821 11.176 0.321 1.00 2.12 H new ATOM 0 HE2 LYS A 39 58.093 12.340 1.524 1.00 2.70 H new ATOM 0 HE3 LYS A 39 58.187 12.914 -0.129 1.00 2.70 H new ATOM 0 HZ1 LYS A 39 56.695 14.315 1.202 1.00 2.96 H new ATOM 0 HZ2 LYS A 39 55.821 13.527 -0.022 1.00 2.96 H new ATOM 0 HZ3 LYS A 39 55.730 12.970 1.579 1.00 2.96 H new ATOM 601 N GLU A 40 58.613 5.793 -1.009 1.00 0.52 N ATOM 602 CA GLU A 40 58.213 4.419 -1.428 1.00 0.56 C ATOM 603 C GLU A 40 59.025 3.375 -0.656 1.00 0.52 C ATOM 604 O GLU A 40 58.518 2.341 -0.270 1.00 0.59 O ATOM 605 CB GLU A 40 58.529 4.352 -2.922 1.00 0.71 C ATOM 606 CG GLU A 40 57.401 5.018 -3.712 1.00 1.06 C ATOM 607 CD GLU A 40 56.206 4.067 -3.799 1.00 1.41 C ATOM 608 OE1 GLU A 40 56.226 3.059 -3.111 1.00 2.23 O ATOM 609 OE2 GLU A 40 55.292 4.361 -4.550 1.00 1.60 O ATOM 0 H GLU A 40 59.298 6.248 -1.612 1.00 0.52 H new ATOM 0 HA GLU A 40 57.162 4.214 -1.227 1.00 0.56 H new ATOM 0 HB2 GLU A 40 59.476 4.852 -3.127 1.00 0.71 H new ATOM 0 HB3 GLU A 40 58.643 3.314 -3.234 1.00 0.71 H new ATOM 0 HG2 GLU A 40 57.104 5.948 -3.228 1.00 1.06 H new ATOM 0 HG3 GLU A 40 57.747 5.276 -4.713 1.00 1.06 H new ATOM 616 N LEU A 41 60.284 3.638 -0.429 1.00 0.51 N ATOM 617 CA LEU A 41 61.125 2.660 0.321 1.00 0.54 C ATOM 618 C LEU A 41 60.349 2.114 1.523 1.00 0.56 C ATOM 619 O LEU A 41 60.388 0.935 1.816 1.00 0.70 O ATOM 620 CB LEU A 41 62.342 3.461 0.785 1.00 0.62 C ATOM 621 CG LEU A 41 63.511 2.510 1.050 1.00 0.64 C ATOM 622 CD1 LEU A 41 64.781 3.320 1.305 1.00 1.18 C ATOM 623 CD2 LEU A 41 63.199 1.650 2.277 1.00 1.40 C ATOM 0 H LEU A 41 60.766 4.485 -0.729 1.00 0.51 H new ATOM 0 HA LEU A 41 61.411 1.803 -0.289 1.00 0.54 H new ATOM 0 HB2 LEU A 41 62.620 4.192 0.026 1.00 0.62 H new ATOM 0 HB3 LEU A 41 62.100 4.018 1.690 1.00 0.62 H new ATOM 0 HG LEU A 41 63.660 1.867 0.183 1.00 0.64 H new ATOM 0 HD11 LEU A 41 65.613 2.642 1.494 1.00 1.18 H new ATOM 0 HD12 LEU A 41 65.003 3.933 0.431 1.00 1.18 H new ATOM 0 HD13 LEU A 41 64.634 3.964 2.172 1.00 1.18 H new ATOM 0 HD21 LEU A 41 64.031 0.972 2.467 1.00 1.40 H new ATOM 0 HD22 LEU A 41 63.050 2.294 3.144 1.00 1.40 H new ATOM 0 HD23 LEU A 41 62.293 1.071 2.095 1.00 1.40 H new ATOM 635 N GLY A 42 59.642 2.962 2.219 1.00 0.57 N ATOM 636 CA GLY A 42 58.862 2.491 3.398 1.00 0.60 C ATOM 637 C GLY A 42 58.132 1.197 3.040 1.00 0.55 C ATOM 638 O GLY A 42 58.140 0.240 3.789 1.00 0.57 O ATOM 0 H GLY A 42 59.571 3.960 2.022 1.00 0.57 H new ATOM 0 HA2 GLY A 42 59.528 2.324 4.245 1.00 0.60 H new ATOM 0 HA3 GLY A 42 58.145 3.254 3.702 1.00 0.60 H new ATOM 642 N LYS A 43 57.505 1.156 1.897 1.00 0.57 N ATOM 643 CA LYS A 43 56.779 -0.080 1.488 1.00 0.58 C ATOM 644 C LYS A 43 57.781 -1.161 1.081 1.00 0.56 C ATOM 645 O LYS A 43 57.480 -2.338 1.085 1.00 0.60 O ATOM 646 CB LYS A 43 55.927 0.337 0.287 1.00 0.65 C ATOM 647 CG LYS A 43 55.089 1.565 0.653 1.00 0.99 C ATOM 648 CD LYS A 43 54.201 1.238 1.853 1.00 1.28 C ATOM 649 CE LYS A 43 53.471 2.503 2.307 1.00 1.53 C ATOM 650 NZ LYS A 43 52.670 2.082 3.490 1.00 1.86 N ATOM 0 H LYS A 43 57.464 1.925 1.228 1.00 0.57 H new ATOM 0 HA LYS A 43 56.171 -0.490 2.294 1.00 0.58 H new ATOM 0 HB2 LYS A 43 56.568 0.562 -0.565 1.00 0.65 H new ATOM 0 HB3 LYS A 43 55.276 -0.484 -0.012 1.00 0.65 H new ATOM 0 HG2 LYS A 43 55.741 2.406 0.888 1.00 0.99 H new ATOM 0 HG3 LYS A 43 54.475 1.865 -0.196 1.00 0.99 H new ATOM 0 HD2 LYS A 43 53.480 0.465 1.586 1.00 1.28 H new ATOM 0 HD3 LYS A 43 54.805 0.841 2.669 1.00 1.28 H new ATOM 0 HE2 LYS A 43 54.175 3.293 2.568 1.00 1.53 H new ATOM 0 HE3 LYS A 43 52.831 2.895 1.516 1.00 1.53 H new ATOM 0 HZ1 LYS A 43 52.140 2.897 3.858 1.00 1.86 H new ATOM 0 HZ2 LYS A 43 52.004 1.334 3.210 1.00 1.86 H new ATOM 0 HZ3 LYS A 43 53.306 1.720 4.229 1.00 1.86 H new ATOM 664 N VAL A 44 58.975 -0.766 0.730 1.00 0.54 N ATOM 665 CA VAL A 44 60.005 -1.762 0.320 1.00 0.56 C ATOM 666 C VAL A 44 60.663 -2.380 1.559 1.00 0.59 C ATOM 667 O VAL A 44 61.070 -3.525 1.551 1.00 0.57 O ATOM 668 CB VAL A 44 61.017 -0.955 -0.500 1.00 0.59 C ATOM 669 CG1 VAL A 44 62.369 -1.671 -0.521 1.00 1.36 C ATOM 670 CG2 VAL A 44 60.501 -0.808 -1.933 1.00 1.36 C ATOM 0 H VAL A 44 59.282 0.207 0.710 1.00 0.54 H new ATOM 0 HA VAL A 44 59.588 -2.590 -0.253 1.00 0.56 H new ATOM 0 HB VAL A 44 61.142 0.028 -0.046 1.00 0.59 H new ATOM 0 HG11 VAL A 44 63.080 -1.088 -1.107 1.00 1.36 H new ATOM 0 HG12 VAL A 44 62.740 -1.778 0.498 1.00 1.36 H new ATOM 0 HG13 VAL A 44 62.251 -2.657 -0.970 1.00 1.36 H new ATOM 0 HG21 VAL A 44 61.218 -0.234 -2.521 1.00 1.36 H new ATOM 0 HG22 VAL A 44 60.375 -1.795 -2.377 1.00 1.36 H new ATOM 0 HG23 VAL A 44 59.542 -0.289 -1.923 1.00 1.36 H new ATOM 680 N MET A 45 60.770 -1.633 2.623 1.00 0.74 N ATOM 681 CA MET A 45 61.402 -2.182 3.858 1.00 0.84 C ATOM 682 C MET A 45 60.437 -3.138 4.566 1.00 0.86 C ATOM 683 O MET A 45 60.828 -4.182 5.049 1.00 0.89 O ATOM 684 CB MET A 45 61.687 -0.961 4.734 1.00 0.96 C ATOM 685 CG MET A 45 63.072 -0.405 4.398 1.00 1.12 C ATOM 686 SD MET A 45 64.294 -1.103 5.537 1.00 1.48 S ATOM 687 CE MET A 45 65.596 0.119 5.242 1.00 0.73 C ATOM 0 H MET A 45 60.448 -0.668 2.692 1.00 0.74 H new ATOM 0 HA MET A 45 62.308 -2.748 3.642 1.00 0.84 H new ATOM 0 HB2 MET A 45 60.927 -0.197 4.570 1.00 0.96 H new ATOM 0 HB3 MET A 45 61.640 -1.237 5.787 1.00 0.96 H new ATOM 0 HG2 MET A 45 63.335 -0.652 3.369 1.00 1.12 H new ATOM 0 HG3 MET A 45 63.068 0.682 4.474 1.00 1.12 H new ATOM 0 HE1 MET A 45 66.501 -0.179 5.772 1.00 0.73 H new ATOM 0 HE2 MET A 45 65.804 0.179 4.174 1.00 0.73 H new ATOM 0 HE3 MET A 45 65.268 1.094 5.603 1.00 0.73 H new ATOM 697 N ARG A 46 59.181 -2.790 4.631 1.00 0.94 N ATOM 698 CA ARG A 46 58.195 -3.680 5.310 1.00 1.04 C ATOM 699 C ARG A 46 57.819 -4.850 4.396 1.00 1.00 C ATOM 700 O ARG A 46 57.145 -5.775 4.802 1.00 1.04 O ATOM 701 CB ARG A 46 56.976 -2.797 5.576 1.00 1.21 C ATOM 702 CG ARG A 46 56.256 -2.516 4.258 1.00 1.04 C ATOM 703 CD ARG A 46 54.928 -3.276 4.227 1.00 1.77 C ATOM 704 NE ARG A 46 54.242 -2.901 5.495 1.00 2.29 N ATOM 705 CZ ARG A 46 53.071 -3.405 5.777 1.00 2.76 C ATOM 706 NH1 ARG A 46 52.034 -3.093 5.048 1.00 3.10 N ATOM 707 NH2 ARG A 46 52.937 -4.218 6.789 1.00 3.45 N ATOM 0 H ARG A 46 58.795 -1.929 4.244 1.00 0.94 H new ATOM 0 HA ARG A 46 58.595 -4.109 6.229 1.00 1.04 H new ATOM 0 HB2 ARG A 46 56.300 -3.291 6.274 1.00 1.21 H new ATOM 0 HB3 ARG A 46 57.286 -1.861 6.041 1.00 1.21 H new ATOM 0 HG2 ARG A 46 56.077 -1.446 4.150 1.00 1.04 H new ATOM 0 HG3 ARG A 46 56.881 -2.821 3.418 1.00 1.04 H new ATOM 0 HD2 ARG A 46 54.333 -2.996 3.358 1.00 1.77 H new ATOM 0 HD3 ARG A 46 55.090 -4.352 4.169 1.00 1.77 H new ATOM 0 HE ARG A 46 54.687 -2.251 6.143 1.00 2.29 H new ATOM 0 HH11 ARG A 46 52.139 -2.456 4.258 1.00 3.10 H new ATOM 0 HH12 ARG A 46 51.119 -3.486 5.268 1.00 3.10 H new ATOM 0 HH21 ARG A 46 53.747 -4.460 7.360 1.00 3.45 H new ATOM 0 HH22 ARG A 46 52.022 -4.612 7.009 1.00 3.45 H new ATOM 721 N MET A 47 58.249 -4.817 3.165 1.00 0.98 N ATOM 722 CA MET A 47 57.914 -5.928 2.228 1.00 1.04 C ATOM 723 C MET A 47 58.850 -7.117 2.462 1.00 0.99 C ATOM 724 O MET A 47 58.517 -8.248 2.170 1.00 1.07 O ATOM 725 CB MET A 47 58.127 -5.346 0.830 1.00 1.19 C ATOM 726 CG MET A 47 56.773 -5.142 0.148 1.00 1.37 C ATOM 727 SD MET A 47 56.403 -6.570 -0.900 1.00 1.89 S ATOM 728 CE MET A 47 57.523 -6.153 -2.259 1.00 1.30 C ATOM 0 H MET A 47 58.818 -4.070 2.767 1.00 0.98 H new ATOM 0 HA MET A 47 56.896 -6.292 2.367 1.00 1.04 H new ATOM 0 HB2 MET A 47 58.658 -4.397 0.897 1.00 1.19 H new ATOM 0 HB3 MET A 47 58.747 -6.017 0.236 1.00 1.19 H new ATOM 0 HG2 MET A 47 55.992 -5.016 0.898 1.00 1.37 H new ATOM 0 HG3 MET A 47 56.789 -4.232 -0.452 1.00 1.37 H new ATOM 0 HE1 MET A 47 56.964 -6.121 -3.194 1.00 1.30 H new ATOM 0 HE2 MET A 47 57.975 -5.179 -2.072 1.00 1.30 H new ATOM 0 HE3 MET A 47 58.306 -6.908 -2.330 1.00 1.30 H new ATOM 738 N LEU A 48 60.018 -6.869 2.987 1.00 0.93 N ATOM 739 CA LEU A 48 60.974 -7.985 3.239 1.00 0.98 C ATOM 740 C LEU A 48 60.915 -8.413 4.707 1.00 1.32 C ATOM 741 O LEU A 48 61.305 -9.508 5.061 1.00 1.80 O ATOM 742 CB LEU A 48 62.349 -7.410 2.901 1.00 1.21 C ATOM 743 CG LEU A 48 62.962 -8.201 1.745 1.00 1.28 C ATOM 744 CD1 LEU A 48 62.621 -7.518 0.419 1.00 2.11 C ATOM 745 CD2 LEU A 48 64.482 -8.255 1.913 1.00 1.86 C ATOM 0 H LEU A 48 60.352 -5.943 3.252 1.00 0.93 H new ATOM 0 HA LEU A 48 60.744 -8.869 2.644 1.00 0.98 H new ATOM 0 HB2 LEU A 48 62.258 -6.359 2.629 1.00 1.21 H new ATOM 0 HB3 LEU A 48 63.000 -7.458 3.774 1.00 1.21 H new ATOM 0 HG LEU A 48 62.559 -9.214 1.746 1.00 1.28 H new ATOM 0 HD11 LEU A 48 63.059 -8.083 -0.404 1.00 2.11 H new ATOM 0 HD12 LEU A 48 61.538 -7.479 0.298 1.00 2.11 H new ATOM 0 HD13 LEU A 48 63.023 -6.505 0.418 1.00 2.11 H new ATOM 0 HD21 LEU A 48 64.919 -8.819 1.089 1.00 1.86 H new ATOM 0 HD22 LEU A 48 64.884 -7.242 1.913 1.00 1.86 H new ATOM 0 HD23 LEU A 48 64.727 -8.743 2.857 1.00 1.86 H new ATOM 757 N GLY A 49 60.431 -7.557 5.567 1.00 1.36 N ATOM 758 CA GLY A 49 60.349 -7.918 7.010 1.00 1.95 C ATOM 759 C GLY A 49 60.907 -6.774 7.858 1.00 1.43 C ATOM 760 O GLY A 49 60.443 -6.515 8.950 1.00 1.92 O ATOM 0 H GLY A 49 60.090 -6.625 5.332 1.00 1.36 H new ATOM 0 HA2 GLY A 49 59.314 -8.118 7.287 1.00 1.95 H new ATOM 0 HA3 GLY A 49 60.912 -8.832 7.199 1.00 1.95 H new ATOM 764 N GLN A 50 61.900 -6.087 7.364 1.00 1.21 N ATOM 765 CA GLN A 50 62.486 -4.959 8.145 1.00 1.01 C ATOM 766 C GLN A 50 61.389 -3.977 8.562 1.00 1.02 C ATOM 767 O GLN A 50 60.618 -3.510 7.746 1.00 1.23 O ATOM 768 CB GLN A 50 63.474 -4.288 7.191 1.00 1.43 C ATOM 769 CG GLN A 50 64.666 -5.217 6.952 1.00 1.58 C ATOM 770 CD GLN A 50 64.713 -5.618 5.476 1.00 2.45 C ATOM 771 OE1 GLN A 50 64.625 -4.777 4.603 1.00 3.08 O ATOM 772 NE2 GLN A 50 64.850 -6.877 5.159 1.00 3.14 N ATOM 0 H GLN A 50 62.331 -6.257 6.455 1.00 1.21 H new ATOM 0 HA GLN A 50 62.971 -5.299 9.060 1.00 1.01 H new ATOM 0 HB2 GLN A 50 62.983 -4.058 6.245 1.00 1.43 H new ATOM 0 HB3 GLN A 50 63.816 -3.342 7.611 1.00 1.43 H new ATOM 0 HG2 GLN A 50 65.593 -4.717 7.234 1.00 1.58 H new ATOM 0 HG3 GLN A 50 64.580 -6.105 7.578 1.00 1.58 H new ATOM 0 HE21 GLN A 50 64.924 -7.582 5.892 1.00 3.14 H new ATOM 0 HE22 GLN A 50 64.883 -7.155 4.178 1.00 3.14 H new ATOM 781 N ASN A 51 61.312 -3.659 9.824 1.00 0.98 N ATOM 782 CA ASN A 51 60.263 -2.707 10.291 1.00 1.08 C ATOM 783 C ASN A 51 60.886 -1.629 11.182 1.00 0.93 C ATOM 784 O ASN A 51 60.531 -1.495 12.337 1.00 1.15 O ATOM 785 CB ASN A 51 59.278 -3.562 11.089 1.00 1.52 C ATOM 786 CG ASN A 51 60.036 -4.346 12.162 1.00 1.82 C ATOM 787 OD1 ASN A 51 61.063 -3.908 12.640 1.00 2.25 O ATOM 788 ND2 ASN A 51 59.568 -5.497 12.564 1.00 2.47 N ATOM 0 H ASN A 51 61.929 -4.016 10.553 1.00 0.98 H new ATOM 0 HA ASN A 51 59.776 -2.191 9.464 1.00 1.08 H new ATOM 0 HB2 ASN A 51 58.522 -2.928 11.553 1.00 1.52 H new ATOM 0 HB3 ASN A 51 58.754 -4.248 10.424 1.00 1.52 H new ATOM 0 HD21 ASN A 51 60.065 -6.028 13.279 1.00 2.47 H new ATOM 0 HD22 ASN A 51 58.705 -5.865 12.163 1.00 2.47 H new ATOM 795 N PRO A 52 61.799 -0.894 10.609 1.00 0.72 N ATOM 796 CA PRO A 52 62.486 0.190 11.354 1.00 0.80 C ATOM 797 C PRO A 52 61.545 1.381 11.553 1.00 0.80 C ATOM 798 O PRO A 52 60.342 1.261 11.433 1.00 0.80 O ATOM 799 CB PRO A 52 63.651 0.567 10.444 1.00 0.85 C ATOM 800 CG PRO A 52 63.214 0.167 9.070 1.00 0.79 C ATOM 801 CD PRO A 52 62.274 -1.001 9.226 1.00 0.71 C ATOM 0 HA PRO A 52 62.809 -0.113 12.350 1.00 0.80 H new ATOM 0 HB2 PRO A 52 63.863 1.635 10.496 1.00 0.85 H new ATOM 0 HB3 PRO A 52 64.564 0.047 10.735 1.00 0.85 H new ATOM 0 HG2 PRO A 52 62.717 0.997 8.567 1.00 0.79 H new ATOM 0 HG3 PRO A 52 64.073 -0.109 8.458 1.00 0.79 H new ATOM 0 HD2 PRO A 52 61.449 -0.947 8.516 1.00 0.71 H new ATOM 0 HD3 PRO A 52 62.783 -1.949 9.051 1.00 0.71 H new ATOM 809 N THR A 53 62.084 2.532 11.853 1.00 0.87 N ATOM 810 CA THR A 53 61.222 3.731 12.056 1.00 0.92 C ATOM 811 C THR A 53 61.457 4.745 10.933 1.00 0.82 C ATOM 812 O THR A 53 62.528 4.799 10.361 1.00 0.76 O ATOM 813 CB THR A 53 61.657 4.309 13.403 1.00 1.08 C ATOM 814 OG1 THR A 53 60.732 5.308 13.809 1.00 1.26 O ATOM 815 CG2 THR A 53 63.051 4.926 13.271 1.00 1.54 C ATOM 0 H THR A 53 63.085 2.693 11.966 1.00 0.87 H new ATOM 0 HA THR A 53 60.160 3.485 12.044 1.00 0.92 H new ATOM 0 HB THR A 53 61.684 3.513 14.147 1.00 1.08 H new ATOM 0 HG1 THR A 53 59.940 4.882 14.198 1.00 1.26 H new ATOM 0 HG21 THR A 53 63.359 5.337 14.232 1.00 1.54 H new ATOM 0 HG22 THR A 53 63.760 4.159 12.960 1.00 1.54 H new ATOM 0 HG23 THR A 53 63.028 5.722 12.526 1.00 1.54 H new ATOM 823 N PRO A 54 60.441 5.516 10.655 1.00 0.82 N ATOM 824 CA PRO A 54 60.533 6.542 9.587 1.00 0.75 C ATOM 825 C PRO A 54 61.413 7.711 10.038 1.00 0.73 C ATOM 826 O PRO A 54 62.218 8.220 9.285 1.00 0.69 O ATOM 827 CB PRO A 54 59.086 6.989 9.397 1.00 0.83 C ATOM 828 CG PRO A 54 58.411 6.687 10.697 1.00 0.94 C ATOM 829 CD PRO A 54 59.126 5.506 11.303 1.00 0.93 C ATOM 0 HA PRO A 54 60.982 6.165 8.668 1.00 0.75 H new ATOM 0 HB2 PRO A 54 59.029 8.052 9.161 1.00 0.83 H new ATOM 0 HB3 PRO A 54 58.613 6.454 8.574 1.00 0.83 H new ATOM 0 HG2 PRO A 54 58.456 7.548 11.364 1.00 0.94 H new ATOM 0 HG3 PRO A 54 57.357 6.460 10.540 1.00 0.94 H new ATOM 0 HD2 PRO A 54 59.214 5.605 12.385 1.00 0.93 H new ATOM 0 HD3 PRO A 54 58.593 4.575 11.110 1.00 0.93 H new ATOM 837 N GLU A 55 61.265 8.140 11.262 1.00 0.85 N ATOM 838 CA GLU A 55 62.095 9.275 11.758 1.00 0.87 C ATOM 839 C GLU A 55 63.577 9.003 11.486 1.00 0.84 C ATOM 840 O GLU A 55 64.387 9.908 11.439 1.00 0.82 O ATOM 841 CB GLU A 55 61.828 9.332 13.264 1.00 1.02 C ATOM 842 CG GLU A 55 60.640 10.258 13.538 1.00 1.48 C ATOM 843 CD GLU A 55 60.627 10.646 15.017 1.00 2.02 C ATOM 844 OE1 GLU A 55 61.631 10.431 15.675 1.00 2.53 O ATOM 845 OE2 GLU A 55 59.612 11.153 15.467 1.00 2.57 O ATOM 0 H GLU A 55 60.607 7.755 11.939 1.00 0.85 H new ATOM 0 HA GLU A 55 61.848 10.215 11.264 1.00 0.87 H new ATOM 0 HB2 GLU A 55 61.619 8.332 13.645 1.00 1.02 H new ATOM 0 HB3 GLU A 55 62.713 9.694 13.787 1.00 1.02 H new ATOM 0 HG2 GLU A 55 60.711 11.151 12.917 1.00 1.48 H new ATOM 0 HG3 GLU A 55 59.708 9.759 13.274 1.00 1.48 H new ATOM 852 N GLU A 56 63.938 7.762 11.306 1.00 0.88 N ATOM 853 CA GLU A 56 65.368 7.432 11.038 1.00 0.91 C ATOM 854 C GLU A 56 65.642 7.451 9.531 1.00 0.80 C ATOM 855 O GLU A 56 66.563 8.092 9.064 1.00 0.81 O ATOM 856 CB GLU A 56 65.562 6.024 11.599 1.00 1.00 C ATOM 857 CG GLU A 56 65.876 6.109 13.094 1.00 1.44 C ATOM 858 CD GLU A 56 67.375 5.900 13.315 1.00 1.39 C ATOM 859 OE1 GLU A 56 67.873 4.860 12.916 1.00 2.00 O ATOM 860 OE2 GLU A 56 67.999 6.784 13.879 1.00 1.79 O ATOM 0 H GLU A 56 63.306 6.962 11.333 1.00 0.88 H new ATOM 0 HA GLU A 56 66.049 8.150 11.494 1.00 0.91 H new ATOM 0 HB2 GLU A 56 64.662 5.430 11.439 1.00 1.00 H new ATOM 0 HB3 GLU A 56 66.374 5.521 11.074 1.00 1.00 H new ATOM 0 HG2 GLU A 56 65.572 7.080 13.485 1.00 1.44 H new ATOM 0 HG3 GLU A 56 65.309 5.354 13.639 1.00 1.44 H new ATOM 867 N LEU A 57 64.849 6.751 8.767 1.00 0.75 N ATOM 868 CA LEU A 57 65.064 6.727 7.291 1.00 0.70 C ATOM 869 C LEU A 57 65.366 8.136 6.776 1.00 0.67 C ATOM 870 O LEU A 57 66.341 8.358 6.085 1.00 0.71 O ATOM 871 CB LEU A 57 63.748 6.211 6.707 1.00 0.69 C ATOM 872 CG LEU A 57 63.787 4.684 6.634 1.00 1.00 C ATOM 873 CD1 LEU A 57 62.551 4.106 7.326 1.00 1.51 C ATOM 874 CD2 LEU A 57 63.801 4.244 5.168 1.00 1.41 C ATOM 0 H LEU A 57 64.062 6.195 9.100 1.00 0.75 H new ATOM 0 HA LEU A 57 65.909 6.100 7.007 1.00 0.70 H new ATOM 0 HB2 LEU A 57 62.911 6.535 7.326 1.00 0.69 H new ATOM 0 HB3 LEU A 57 63.590 6.629 5.713 1.00 0.69 H new ATOM 0 HG LEU A 57 64.685 4.321 7.133 1.00 1.00 H new ATOM 0 HD11 LEU A 57 62.580 3.018 7.273 1.00 1.51 H new ATOM 0 HD12 LEU A 57 62.539 4.418 8.370 1.00 1.51 H new ATOM 0 HD13 LEU A 57 61.652 4.469 6.828 1.00 1.51 H new ATOM 0 HD21 LEU A 57 63.829 3.156 5.115 1.00 1.41 H new ATOM 0 HD22 LEU A 57 62.903 4.609 4.670 1.00 1.41 H new ATOM 0 HD23 LEU A 57 64.682 4.654 4.673 1.00 1.41 H new ATOM 886 N GLN A 58 64.539 9.091 7.106 1.00 0.68 N ATOM 887 CA GLN A 58 64.785 10.484 6.635 1.00 0.72 C ATOM 888 C GLN A 58 66.210 10.917 6.990 1.00 0.71 C ATOM 889 O GLN A 58 66.933 11.443 6.167 1.00 0.79 O ATOM 890 CB GLN A 58 63.761 11.343 7.378 1.00 0.79 C ATOM 891 CG GLN A 58 63.128 12.339 6.405 1.00 1.09 C ATOM 892 CD GLN A 58 63.989 13.601 6.337 1.00 1.67 C ATOM 893 OE1 GLN A 58 63.855 14.488 7.155 1.00 2.37 O ATOM 894 NE2 GLN A 58 64.875 13.719 5.385 1.00 2.20 N ATOM 0 H GLN A 58 63.705 8.967 7.680 1.00 0.68 H new ATOM 0 HA GLN A 58 64.684 10.578 5.554 1.00 0.72 H new ATOM 0 HB2 GLN A 58 62.991 10.710 7.819 1.00 0.79 H new ATOM 0 HB3 GLN A 58 64.244 11.876 8.197 1.00 0.79 H new ATOM 0 HG2 GLN A 58 63.041 11.891 5.415 1.00 1.09 H new ATOM 0 HG3 GLN A 58 62.119 12.591 6.731 1.00 1.09 H new ATOM 0 HE21 GLN A 58 64.988 12.974 4.698 1.00 2.20 H new ATOM 0 HE22 GLN A 58 65.455 14.556 5.329 1.00 2.20 H new ATOM 903 N GLU A 59 66.620 10.699 8.210 1.00 0.70 N ATOM 904 CA GLU A 59 67.998 11.096 8.616 1.00 0.72 C ATOM 905 C GLU A 59 69.033 10.377 7.747 1.00 0.73 C ATOM 906 O GLU A 59 70.073 10.918 7.427 1.00 0.75 O ATOM 907 CB GLU A 59 68.124 10.656 10.075 1.00 0.75 C ATOM 908 CG GLU A 59 69.597 10.670 10.488 1.00 1.37 C ATOM 909 CD GLU A 59 69.729 11.284 11.883 1.00 1.66 C ATOM 910 OE1 GLU A 59 69.800 12.499 11.969 1.00 2.42 O ATOM 911 OE2 GLU A 59 69.756 10.529 12.840 1.00 2.02 O ATOM 0 H GLU A 59 66.060 10.263 8.943 1.00 0.70 H new ATOM 0 HA GLU A 59 68.171 12.165 8.497 1.00 0.72 H new ATOM 0 HB2 GLU A 59 67.549 11.323 10.718 1.00 0.75 H new ATOM 0 HB3 GLU A 59 67.710 9.656 10.201 1.00 0.75 H new ATOM 0 HG2 GLU A 59 69.996 9.656 10.486 1.00 1.37 H new ATOM 0 HG3 GLU A 59 70.182 11.244 9.769 1.00 1.37 H new ATOM 918 N MET A 60 68.756 9.162 7.362 1.00 0.79 N ATOM 919 CA MET A 60 69.724 8.408 6.513 1.00 0.84 C ATOM 920 C MET A 60 69.688 8.937 5.077 1.00 0.82 C ATOM 921 O MET A 60 70.712 9.175 4.468 1.00 0.96 O ATOM 922 CB MET A 60 69.248 6.956 6.564 1.00 0.93 C ATOM 923 CG MET A 60 70.189 6.140 7.451 1.00 1.27 C ATOM 924 SD MET A 60 69.968 4.377 7.105 1.00 1.65 S ATOM 925 CE MET A 60 68.407 4.167 7.995 1.00 0.97 C ATOM 0 H MET A 60 67.901 8.658 7.598 1.00 0.79 H new ATOM 0 HA MET A 60 70.751 8.511 6.864 1.00 0.84 H new ATOM 0 HB2 MET A 60 68.231 6.909 6.955 1.00 0.93 H new ATOM 0 HB3 MET A 60 69.223 6.535 5.559 1.00 0.93 H new ATOM 0 HG2 MET A 60 71.223 6.431 7.266 1.00 1.27 H new ATOM 0 HG3 MET A 60 69.983 6.344 8.502 1.00 1.27 H new ATOM 0 HE1 MET A 60 68.530 3.413 8.773 1.00 0.97 H new ATOM 0 HE2 MET A 60 68.117 5.114 8.450 1.00 0.97 H new ATOM 0 HE3 MET A 60 67.632 3.847 7.299 1.00 0.97 H new ATOM 935 N ILE A 61 68.518 9.123 4.532 1.00 0.76 N ATOM 936 CA ILE A 61 68.416 9.637 3.135 1.00 0.78 C ATOM 937 C ILE A 61 69.194 10.949 2.999 1.00 0.77 C ATOM 938 O ILE A 61 69.675 11.290 1.937 1.00 0.82 O ATOM 939 CB ILE A 61 66.922 9.872 2.908 1.00 0.81 C ATOM 940 CG1 ILE A 61 66.196 8.524 2.878 1.00 0.90 C ATOM 941 CG2 ILE A 61 66.710 10.591 1.575 1.00 0.89 C ATOM 942 CD1 ILE A 61 64.760 8.705 3.372 1.00 0.98 C ATOM 0 H ILE A 61 67.626 8.941 4.993 1.00 0.76 H new ATOM 0 HA ILE A 61 68.834 8.943 2.406 1.00 0.78 H new ATOM 0 HB ILE A 61 66.525 10.486 3.717 1.00 0.81 H new ATOM 0 HG12 ILE A 61 66.195 8.122 1.865 1.00 0.90 H new ATOM 0 HG13 ILE A 61 66.720 7.803 3.506 1.00 0.90 H new ATOM 0 HG21 ILE A 61 65.644 10.757 1.416 1.00 0.89 H new ATOM 0 HG22 ILE A 61 67.228 11.550 1.592 1.00 0.89 H new ATOM 0 HG23 ILE A 61 67.106 9.979 0.765 1.00 0.89 H new ATOM 0 HD11 ILE A 61 64.244 7.745 3.350 1.00 0.98 H new ATOM 0 HD12 ILE A 61 64.772 9.088 4.393 1.00 0.98 H new ATOM 0 HD13 ILE A 61 64.239 9.412 2.726 1.00 0.98 H new ATOM 954 N ASP A 62 69.319 11.688 4.067 1.00 0.82 N ATOM 955 CA ASP A 62 70.064 12.978 3.999 1.00 0.90 C ATOM 956 C ASP A 62 71.525 12.728 3.616 1.00 0.85 C ATOM 957 O ASP A 62 71.996 13.184 2.593 1.00 0.91 O ATOM 958 CB ASP A 62 69.973 13.562 5.409 1.00 1.03 C ATOM 959 CG ASP A 62 70.524 14.989 5.408 1.00 1.58 C ATOM 960 OD1 ASP A 62 70.914 15.451 4.349 1.00 2.24 O ATOM 961 OD2 ASP A 62 70.546 15.595 6.466 1.00 2.06 O ATOM 0 H ASP A 62 68.938 11.455 4.984 1.00 0.82 H new ATOM 0 HA ASP A 62 69.651 13.653 3.249 1.00 0.90 H new ATOM 0 HB2 ASP A 62 68.937 13.561 5.748 1.00 1.03 H new ATOM 0 HB3 ASP A 62 70.537 12.944 6.107 1.00 1.03 H new ATOM 966 N GLU A 63 72.247 12.009 4.431 1.00 0.84 N ATOM 967 CA GLU A 63 73.677 11.735 4.114 1.00 0.91 C ATOM 968 C GLU A 63 73.790 10.584 3.110 1.00 1.01 C ATOM 969 O GLU A 63 74.834 10.351 2.533 1.00 1.32 O ATOM 970 CB GLU A 63 74.308 11.346 5.451 1.00 0.99 C ATOM 971 CG GLU A 63 74.388 12.579 6.353 1.00 1.35 C ATOM 972 CD GLU A 63 75.768 12.643 7.009 1.00 1.55 C ATOM 973 OE1 GLU A 63 76.362 11.594 7.198 1.00 2.00 O ATOM 974 OE2 GLU A 63 76.208 13.740 7.311 1.00 2.14 O ATOM 0 H GLU A 63 71.909 11.600 5.302 1.00 0.84 H new ATOM 0 HA GLU A 63 74.172 12.595 3.662 1.00 0.91 H new ATOM 0 HB2 GLU A 63 73.716 10.568 5.932 1.00 0.99 H new ATOM 0 HB3 GLU A 63 75.304 10.935 5.289 1.00 0.99 H new ATOM 0 HG2 GLU A 63 74.209 13.482 5.769 1.00 1.35 H new ATOM 0 HG3 GLU A 63 73.612 12.535 7.117 1.00 1.35 H new ATOM 981 N VAL A 64 72.723 9.864 2.893 1.00 0.92 N ATOM 982 CA VAL A 64 72.776 8.732 1.922 1.00 1.07 C ATOM 983 C VAL A 64 72.494 9.238 0.506 1.00 1.13 C ATOM 984 O VAL A 64 73.204 8.923 -0.429 1.00 1.54 O ATOM 985 CB VAL A 64 71.680 7.766 2.374 1.00 1.23 C ATOM 986 CG1 VAL A 64 71.452 6.710 1.292 1.00 2.24 C ATOM 987 CG2 VAL A 64 72.110 7.079 3.672 1.00 1.42 C ATOM 0 H VAL A 64 71.820 10.009 3.344 1.00 0.92 H new ATOM 0 HA VAL A 64 73.755 8.254 1.900 1.00 1.07 H new ATOM 0 HB VAL A 64 70.756 8.319 2.543 1.00 1.23 H new ATOM 0 HG11 VAL A 64 70.671 6.022 1.614 1.00 2.24 H new ATOM 0 HG12 VAL A 64 71.147 7.198 0.366 1.00 2.24 H new ATOM 0 HG13 VAL A 64 72.376 6.157 1.123 1.00 2.24 H new ATOM 0 HG21 VAL A 64 71.329 6.390 3.995 1.00 1.42 H new ATOM 0 HG22 VAL A 64 73.034 6.526 3.502 1.00 1.42 H new ATOM 0 HG23 VAL A 64 72.273 7.830 4.445 1.00 1.42 H new ATOM 997 N ASP A 65 71.464 10.022 0.338 1.00 1.00 N ATOM 998 CA ASP A 65 71.140 10.547 -1.019 1.00 1.14 C ATOM 999 C ASP A 65 71.808 11.907 -1.233 1.00 1.45 C ATOM 1000 O ASP A 65 71.174 12.940 -1.159 1.00 1.74 O ATOM 1001 CB ASP A 65 69.618 10.688 -1.039 1.00 1.21 C ATOM 1002 CG ASP A 65 69.131 10.763 -2.488 1.00 2.09 C ATOM 1003 OD1 ASP A 65 69.967 10.712 -3.375 1.00 2.63 O ATOM 1004 OD2 ASP A 65 67.933 10.870 -2.685 1.00 2.83 O ATOM 0 H ASP A 65 70.833 10.322 1.081 1.00 1.00 H new ATOM 0 HA ASP A 65 71.497 9.889 -1.811 1.00 1.14 H new ATOM 0 HB2 ASP A 65 69.157 9.840 -0.533 1.00 1.21 H new ATOM 0 HB3 ASP A 65 69.318 11.585 -0.497 1.00 1.21 H new ATOM 1043 N SER A 69 67.704 14.297 -4.356 1.00 1.42 N ATOM 1044 CA SER A 69 66.498 14.118 -5.214 1.00 1.79 C ATOM 1045 C SER A 69 65.426 13.328 -4.458 1.00 1.42 C ATOM 1046 O SER A 69 64.441 12.899 -5.026 1.00 1.97 O ATOM 1047 CB SER A 69 66.990 13.327 -6.425 1.00 2.79 C ATOM 1048 OG SER A 69 67.901 14.126 -7.169 1.00 3.72 O ATOM 0 HA SER A 69 66.050 15.069 -5.502 1.00 1.79 H new ATOM 0 HB2 SER A 69 67.476 12.407 -6.100 1.00 2.79 H new ATOM 0 HB3 SER A 69 66.147 13.037 -7.052 1.00 2.79 H new ATOM 0 HG SER A 69 68.371 14.737 -6.563 1.00 3.72 H new ATOM 1054 N GLY A 70 65.608 13.134 -3.180 1.00 1.01 N ATOM 1055 CA GLY A 70 64.598 12.374 -2.390 1.00 1.07 C ATOM 1056 C GLY A 70 64.382 10.999 -3.026 1.00 0.84 C ATOM 1057 O GLY A 70 63.366 10.364 -2.823 1.00 0.87 O ATOM 0 H GLY A 70 66.412 13.469 -2.649 1.00 1.01 H new ATOM 0 HA2 GLY A 70 64.936 12.261 -1.360 1.00 1.07 H new ATOM 0 HA3 GLY A 70 63.657 12.924 -2.358 1.00 1.07 H new ATOM 1061 N THR A 71 65.330 10.534 -3.794 1.00 0.70 N ATOM 1062 CA THR A 71 65.178 9.199 -4.440 1.00 0.55 C ATOM 1063 C THR A 71 66.470 8.391 -4.296 1.00 0.54 C ATOM 1064 O THR A 71 67.559 8.925 -4.371 1.00 0.72 O ATOM 1065 CB THR A 71 64.893 9.501 -5.912 1.00 0.60 C ATOM 1066 OG1 THR A 71 65.859 10.423 -6.400 1.00 0.83 O ATOM 1067 CG2 THR A 71 63.494 10.103 -6.051 1.00 0.81 C ATOM 0 H THR A 71 66.202 11.020 -4.002 1.00 0.70 H new ATOM 0 HA THR A 71 64.383 8.608 -3.985 1.00 0.55 H new ATOM 0 HB THR A 71 64.947 8.578 -6.489 1.00 0.60 H new ATOM 0 HG1 THR A 71 65.679 10.617 -7.344 1.00 0.83 H new ATOM 0 HG21 THR A 71 63.293 10.318 -7.101 1.00 0.81 H new ATOM 0 HG22 THR A 71 62.754 9.395 -5.677 1.00 0.81 H new ATOM 0 HG23 THR A 71 63.436 11.026 -5.474 1.00 0.81 H new ATOM 1075 N VAL A 72 66.358 7.108 -4.088 1.00 0.52 N ATOM 1076 CA VAL A 72 67.580 6.265 -3.935 1.00 0.65 C ATOM 1077 C VAL A 72 67.734 5.305 -5.112 1.00 0.56 C ATOM 1078 O VAL A 72 66.803 5.044 -5.848 1.00 0.57 O ATOM 1079 CB VAL A 72 67.383 5.466 -2.643 1.00 0.92 C ATOM 1080 CG1 VAL A 72 67.774 6.328 -1.450 1.00 1.52 C ATOM 1081 CG2 VAL A 72 65.918 5.038 -2.503 1.00 1.23 C ATOM 0 H VAL A 72 65.473 6.606 -4.017 1.00 0.52 H new ATOM 0 HA VAL A 72 68.476 6.885 -3.903 1.00 0.65 H new ATOM 0 HB VAL A 72 68.011 4.576 -2.677 1.00 0.92 H new ATOM 0 HG11 VAL A 72 67.634 5.761 -0.530 1.00 1.52 H new ATOM 0 HG12 VAL A 72 68.820 6.621 -1.540 1.00 1.52 H new ATOM 0 HG13 VAL A 72 67.148 7.220 -1.425 1.00 1.52 H new ATOM 0 HG21 VAL A 72 65.791 4.471 -1.581 1.00 1.23 H new ATOM 0 HG22 VAL A 72 65.282 5.922 -2.476 1.00 1.23 H new ATOM 0 HG23 VAL A 72 65.638 4.416 -3.353 1.00 1.23 H new ATOM 1091 N ASP A 73 68.907 4.763 -5.276 1.00 0.64 N ATOM 1092 CA ASP A 73 69.144 3.798 -6.383 1.00 0.70 C ATOM 1093 C ASP A 73 69.563 2.452 -5.788 1.00 0.70 C ATOM 1094 O ASP A 73 69.480 2.244 -4.594 1.00 0.71 O ATOM 1095 CB ASP A 73 70.281 4.404 -7.206 1.00 0.85 C ATOM 1096 CG ASP A 73 70.119 4.006 -8.674 1.00 1.25 C ATOM 1097 OD1 ASP A 73 69.149 3.332 -8.980 1.00 1.72 O ATOM 1098 OD2 ASP A 73 70.966 4.383 -9.467 1.00 1.91 O ATOM 0 H ASP A 73 69.718 4.949 -4.686 1.00 0.64 H new ATOM 0 HA ASP A 73 68.259 3.627 -6.996 1.00 0.70 H new ATOM 0 HB2 ASP A 73 70.275 5.490 -7.110 1.00 0.85 H new ATOM 0 HB3 ASP A 73 71.243 4.056 -6.828 1.00 0.85 H new ATOM 1103 N PHE A 74 70.012 1.537 -6.596 1.00 0.81 N ATOM 1104 CA PHE A 74 70.431 0.217 -6.046 1.00 0.87 C ATOM 1105 C PHE A 74 71.691 0.384 -5.194 1.00 0.76 C ATOM 1106 O PHE A 74 72.075 -0.500 -4.455 1.00 0.74 O ATOM 1107 CB PHE A 74 70.715 -0.654 -7.270 1.00 1.04 C ATOM 1108 CG PHE A 74 70.503 -2.107 -6.918 1.00 1.34 C ATOM 1109 CD1 PHE A 74 71.416 -2.767 -6.086 1.00 2.16 C ATOM 1110 CD2 PHE A 74 69.395 -2.796 -7.426 1.00 2.11 C ATOM 1111 CE1 PHE A 74 71.220 -4.115 -5.761 1.00 3.14 C ATOM 1112 CE2 PHE A 74 69.199 -4.144 -7.100 1.00 3.02 C ATOM 1113 CZ PHE A 74 70.112 -4.803 -6.269 1.00 3.42 C ATOM 0 H PHE A 74 70.108 1.642 -7.606 1.00 0.81 H new ATOM 0 HA PHE A 74 69.670 -0.228 -5.405 1.00 0.87 H new ATOM 0 HB2 PHE A 74 70.058 -0.369 -8.092 1.00 1.04 H new ATOM 0 HB3 PHE A 74 71.738 -0.497 -7.611 1.00 1.04 H new ATOM 0 HD1 PHE A 74 72.271 -2.236 -5.695 1.00 2.16 H new ATOM 0 HD2 PHE A 74 68.692 -2.288 -8.069 1.00 2.11 H new ATOM 0 HE1 PHE A 74 71.924 -4.624 -5.119 1.00 3.14 H new ATOM 0 HE2 PHE A 74 68.343 -4.675 -7.490 1.00 3.02 H new ATOM 0 HZ PHE A 74 69.962 -5.843 -6.020 1.00 3.42 H new ATOM 1123 N ASP A 75 72.335 1.515 -5.290 1.00 0.79 N ATOM 1124 CA ASP A 75 73.567 1.741 -4.482 1.00 0.78 C ATOM 1125 C ASP A 75 73.197 2.302 -3.106 1.00 0.71 C ATOM 1126 O ASP A 75 73.683 1.849 -2.089 1.00 0.67 O ATOM 1127 CB ASP A 75 74.381 2.761 -5.277 1.00 0.96 C ATOM 1128 CG ASP A 75 75.832 2.289 -5.379 1.00 1.50 C ATOM 1129 OD1 ASP A 75 76.079 1.349 -6.116 1.00 1.99 O ATOM 1130 OD2 ASP A 75 76.673 2.875 -4.717 1.00 2.18 O ATOM 0 H ASP A 75 72.062 2.292 -5.892 1.00 0.79 H new ATOM 0 HA ASP A 75 74.126 0.821 -4.311 1.00 0.78 H new ATOM 0 HB2 ASP A 75 73.957 2.883 -6.273 1.00 0.96 H new ATOM 0 HB3 ASP A 75 74.338 3.735 -4.790 1.00 0.96 H new ATOM 1135 N GLU A 76 72.342 3.289 -3.069 1.00 0.74 N ATOM 1136 CA GLU A 76 71.942 3.883 -1.761 1.00 0.72 C ATOM 1137 C GLU A 76 71.003 2.936 -1.008 1.00 0.61 C ATOM 1138 O GLU A 76 71.208 2.639 0.152 1.00 0.60 O ATOM 1139 CB GLU A 76 71.215 5.179 -2.121 1.00 0.82 C ATOM 1140 CG GLU A 76 72.127 6.056 -2.981 1.00 0.96 C ATOM 1141 CD GLU A 76 71.718 7.522 -2.826 1.00 1.36 C ATOM 1142 OE1 GLU A 76 70.687 7.769 -2.222 1.00 2.01 O ATOM 1143 OE2 GLU A 76 72.443 8.374 -3.312 1.00 2.14 O ATOM 0 H GLU A 76 71.903 3.709 -3.888 1.00 0.74 H new ATOM 0 HA GLU A 76 72.800 4.060 -1.112 1.00 0.72 H new ATOM 0 HB2 GLU A 76 70.295 4.954 -2.661 1.00 0.82 H new ATOM 0 HB3 GLU A 76 70.930 5.712 -1.214 1.00 0.82 H new ATOM 0 HG2 GLU A 76 73.166 5.923 -2.680 1.00 0.96 H new ATOM 0 HG3 GLU A 76 72.057 5.756 -4.027 1.00 0.96 H new ATOM 1150 N PHE A 77 69.971 2.466 -1.656 1.00 0.60 N ATOM 1151 CA PHE A 77 69.018 1.545 -0.970 1.00 0.54 C ATOM 1152 C PHE A 77 69.778 0.523 -0.117 1.00 0.48 C ATOM 1153 O PHE A 77 69.630 0.476 1.087 1.00 0.55 O ATOM 1154 CB PHE A 77 68.262 0.844 -2.099 1.00 0.61 C ATOM 1155 CG PHE A 77 67.299 -0.159 -1.513 1.00 0.67 C ATOM 1156 CD1 PHE A 77 66.369 0.246 -0.549 1.00 1.30 C ATOM 1157 CD2 PHE A 77 67.337 -1.494 -1.933 1.00 1.52 C ATOM 1158 CE1 PHE A 77 65.475 -0.685 -0.005 1.00 1.38 C ATOM 1159 CE2 PHE A 77 66.444 -2.425 -1.389 1.00 1.78 C ATOM 1160 CZ PHE A 77 65.513 -2.021 -0.424 1.00 1.25 C ATOM 0 H PHE A 77 69.747 2.679 -2.628 1.00 0.60 H new ATOM 0 HA PHE A 77 68.347 2.078 -0.297 1.00 0.54 H new ATOM 0 HB2 PHE A 77 67.721 1.576 -2.698 1.00 0.61 H new ATOM 0 HB3 PHE A 77 68.964 0.343 -2.765 1.00 0.61 H new ATOM 0 HD1 PHE A 77 66.341 1.276 -0.225 1.00 1.30 H new ATOM 0 HD2 PHE A 77 68.055 -1.806 -2.677 1.00 1.52 H new ATOM 0 HE1 PHE A 77 64.756 -0.373 0.738 1.00 1.38 H new ATOM 0 HE2 PHE A 77 66.473 -3.455 -1.714 1.00 1.78 H new ATOM 0 HZ PHE A 77 64.825 -2.739 -0.003 1.00 1.25 H new ATOM 1170 N LEU A 78 70.587 -0.295 -0.732 1.00 0.46 N ATOM 1171 CA LEU A 78 71.350 -1.312 0.049 1.00 0.49 C ATOM 1172 C LEU A 78 72.026 -0.657 1.257 1.00 0.48 C ATOM 1173 O LEU A 78 71.931 -1.138 2.369 1.00 0.54 O ATOM 1174 CB LEU A 78 72.396 -1.856 -0.922 1.00 0.56 C ATOM 1175 CG LEU A 78 71.895 -3.169 -1.524 1.00 0.78 C ATOM 1176 CD1 LEU A 78 71.140 -2.880 -2.821 1.00 1.70 C ATOM 1177 CD2 LEU A 78 73.088 -4.080 -1.820 1.00 0.70 C ATOM 0 H LEU A 78 70.753 -0.304 -1.738 1.00 0.46 H new ATOM 0 HA LEU A 78 70.706 -2.101 0.437 1.00 0.49 H new ATOM 0 HB2 LEU A 78 72.587 -1.130 -1.712 1.00 0.56 H new ATOM 0 HB3 LEU A 78 73.341 -2.018 -0.403 1.00 0.56 H new ATOM 0 HG LEU A 78 71.227 -3.662 -0.818 1.00 0.78 H new ATOM 0 HD11 LEU A 78 70.783 -3.816 -3.250 1.00 1.70 H new ATOM 0 HD12 LEU A 78 70.291 -2.230 -2.611 1.00 1.70 H new ATOM 0 HD13 LEU A 78 71.807 -2.388 -3.528 1.00 1.70 H new ATOM 0 HD21 LEU A 78 72.733 -5.017 -2.249 1.00 0.70 H new ATOM 0 HD22 LEU A 78 73.756 -3.587 -2.527 1.00 0.70 H new ATOM 0 HD23 LEU A 78 73.627 -4.286 -0.895 1.00 0.70 H new ATOM 1189 N VAL A 79 72.710 0.435 1.049 1.00 0.46 N ATOM 1190 CA VAL A 79 73.389 1.115 2.188 1.00 0.51 C ATOM 1191 C VAL A 79 72.388 1.383 3.314 1.00 0.53 C ATOM 1192 O VAL A 79 72.624 1.056 4.460 1.00 0.64 O ATOM 1193 CB VAL A 79 73.914 2.430 1.614 1.00 0.54 C ATOM 1194 CG1 VAL A 79 74.758 3.148 2.668 1.00 0.67 C ATOM 1195 CG2 VAL A 79 74.778 2.141 0.384 1.00 0.62 C ATOM 0 H VAL A 79 72.828 0.885 0.141 1.00 0.46 H new ATOM 0 HA VAL A 79 74.190 0.509 2.611 1.00 0.51 H new ATOM 0 HB VAL A 79 73.072 3.062 1.329 1.00 0.54 H new ATOM 0 HG11 VAL A 79 75.132 4.086 2.257 1.00 0.67 H new ATOM 0 HG12 VAL A 79 74.145 3.355 3.546 1.00 0.67 H new ATOM 0 HG13 VAL A 79 75.599 2.516 2.953 1.00 0.67 H new ATOM 0 HG21 VAL A 79 75.153 3.079 -0.026 1.00 0.62 H new ATOM 0 HG22 VAL A 79 75.618 1.509 0.670 1.00 0.62 H new ATOM 0 HG23 VAL A 79 74.179 1.629 -0.369 1.00 0.62 H new ATOM 1205 N MET A 80 71.269 1.973 2.995 1.00 0.52 N ATOM 1206 CA MET A 80 70.252 2.260 4.047 1.00 0.60 C ATOM 1207 C MET A 80 69.926 0.983 4.825 1.00 0.62 C ATOM 1208 O MET A 80 69.908 0.972 6.040 1.00 0.71 O ATOM 1209 CB MET A 80 69.022 2.754 3.287 1.00 0.66 C ATOM 1210 CG MET A 80 69.164 4.251 3.002 1.00 1.11 C ATOM 1211 SD MET A 80 68.476 4.624 1.370 1.00 1.23 S ATOM 1212 CE MET A 80 67.657 6.173 1.818 1.00 0.86 C ATOM 0 H MET A 80 71.015 2.269 2.053 1.00 0.52 H new ATOM 0 HA MET A 80 70.603 2.994 4.772 1.00 0.60 H new ATOM 0 HB2 MET A 80 68.914 2.204 2.352 1.00 0.66 H new ATOM 0 HB3 MET A 80 68.121 2.568 3.872 1.00 0.66 H new ATOM 0 HG2 MET A 80 68.645 4.828 3.767 1.00 1.11 H new ATOM 0 HG3 MET A 80 70.214 4.541 3.041 1.00 1.11 H new ATOM 0 HE1 MET A 80 66.577 6.051 1.735 1.00 0.86 H new ATOM 0 HE2 MET A 80 67.915 6.437 2.844 1.00 0.86 H new ATOM 0 HE3 MET A 80 67.985 6.966 1.146 1.00 0.86 H new ATOM 1222 N MET A 81 69.671 -0.094 4.135 1.00 0.61 N ATOM 1223 CA MET A 81 69.349 -1.369 4.837 1.00 0.72 C ATOM 1224 C MET A 81 70.606 -1.935 5.501 1.00 0.79 C ATOM 1225 O MET A 81 70.565 -2.430 6.610 1.00 0.91 O ATOM 1226 CB MET A 81 68.849 -2.311 3.741 1.00 0.75 C ATOM 1227 CG MET A 81 67.410 -2.731 4.046 1.00 1.01 C ATOM 1228 SD MET A 81 67.392 -3.823 5.490 1.00 1.71 S ATOM 1229 CE MET A 81 67.609 -5.382 4.598 1.00 1.66 C ATOM 0 H MET A 81 69.672 -0.147 3.116 1.00 0.61 H new ATOM 0 HA MET A 81 68.607 -1.233 5.624 1.00 0.72 H new ATOM 0 HB2 MET A 81 68.897 -1.815 2.771 1.00 0.75 H new ATOM 0 HB3 MET A 81 69.491 -3.190 3.682 1.00 0.75 H new ATOM 0 HG2 MET A 81 66.795 -1.851 4.235 1.00 1.01 H new ATOM 0 HG3 MET A 81 66.979 -3.242 3.185 1.00 1.01 H new ATOM 0 HE1 MET A 81 67.450 -6.217 5.281 1.00 1.66 H new ATOM 0 HE2 MET A 81 66.888 -5.438 3.782 1.00 1.66 H new ATOM 0 HE3 MET A 81 68.620 -5.432 4.193 1.00 1.66 H new ATOM 1239 N VAL A 82 71.725 -1.864 4.832 1.00 0.78 N ATOM 1240 CA VAL A 82 72.985 -2.396 5.428 1.00 0.90 C ATOM 1241 C VAL A 82 73.190 -1.819 6.831 1.00 0.94 C ATOM 1242 O VAL A 82 73.711 -2.474 7.713 1.00 1.13 O ATOM 1243 CB VAL A 82 74.095 -1.930 4.486 1.00 0.98 C ATOM 1244 CG1 VAL A 82 75.450 -2.060 5.185 1.00 1.83 C ATOM 1245 CG2 VAL A 82 74.089 -2.796 3.224 1.00 1.38 C ATOM 0 H VAL A 82 71.822 -1.461 3.900 1.00 0.78 H new ATOM 0 HA VAL A 82 72.969 -3.481 5.532 1.00 0.90 H new ATOM 0 HB VAL A 82 73.926 -0.888 4.215 1.00 0.98 H new ATOM 0 HG11 VAL A 82 76.240 -1.727 4.512 1.00 1.83 H new ATOM 0 HG12 VAL A 82 75.456 -1.444 6.084 1.00 1.83 H new ATOM 0 HG13 VAL A 82 75.620 -3.102 5.458 1.00 1.83 H new ATOM 0 HG21 VAL A 82 74.880 -2.465 2.552 1.00 1.38 H new ATOM 0 HG22 VAL A 82 74.257 -3.838 3.497 1.00 1.38 H new ATOM 0 HG23 VAL A 82 73.125 -2.703 2.724 1.00 1.38 H new ATOM 1255 N ARG A 83 72.782 -0.598 7.046 1.00 0.84 N ATOM 1256 CA ARG A 83 72.952 0.020 8.393 1.00 0.93 C ATOM 1257 C ARG A 83 71.962 -0.597 9.385 1.00 0.93 C ATOM 1258 O ARG A 83 72.328 -1.006 10.468 1.00 1.23 O ATOM 1259 CB ARG A 83 72.651 1.505 8.191 1.00 0.95 C ATOM 1260 CG ARG A 83 73.398 2.327 9.244 1.00 1.53 C ATOM 1261 CD ARG A 83 73.903 3.627 8.615 1.00 1.50 C ATOM 1262 NE ARG A 83 72.911 4.661 9.022 1.00 1.75 N ATOM 1263 CZ ARG A 83 73.259 5.612 9.844 1.00 2.02 C ATOM 1264 NH1 ARG A 83 74.110 6.526 9.463 1.00 2.58 N ATOM 1265 NH2 ARG A 83 72.757 5.651 11.049 1.00 2.44 N ATOM 0 H ARG A 83 72.338 -0.001 6.348 1.00 0.84 H new ATOM 0 HA ARG A 83 73.951 -0.141 8.797 1.00 0.93 H new ATOM 0 HB2 ARG A 83 72.954 1.815 7.191 1.00 0.95 H new ATOM 0 HB3 ARG A 83 71.579 1.683 8.269 1.00 0.95 H new ATOM 0 HG2 ARG A 83 72.738 2.549 10.082 1.00 1.53 H new ATOM 0 HG3 ARG A 83 74.236 1.754 9.641 1.00 1.53 H new ATOM 0 HD2 ARG A 83 74.902 3.876 8.972 1.00 1.50 H new ATOM 0 HD3 ARG A 83 73.964 3.543 7.530 1.00 1.50 H new ATOM 0 HE ARG A 83 71.959 4.625 8.658 1.00 1.75 H new ATOM 0 HH11 ARG A 83 74.503 6.497 8.522 1.00 2.58 H new ATOM 0 HH12 ARG A 83 74.382 7.270 10.106 1.00 2.58 H new ATOM 0 HH21 ARG A 83 72.092 4.937 11.348 1.00 2.44 H new ATOM 0 HH22 ARG A 83 73.030 6.395 11.691 1.00 2.44 H new ATOM 1279 N CYS A 84 70.711 -0.668 9.022 1.00 0.81 N ATOM 1280 CA CYS A 84 69.699 -1.259 9.945 1.00 0.94 C ATOM 1281 C CYS A 84 70.109 -2.682 10.333 1.00 1.01 C ATOM 1282 O CYS A 84 69.774 -3.166 11.396 1.00 1.67 O ATOM 1283 CB CYS A 84 68.395 -1.275 9.146 1.00 1.20 C ATOM 1284 SG CYS A 84 66.993 -1.411 10.284 1.00 1.56 S ATOM 0 H CYS A 84 70.345 -0.343 8.127 1.00 0.81 H new ATOM 0 HA CYS A 84 69.601 -0.692 10.871 1.00 0.94 H new ATOM 0 HB2 CYS A 84 68.308 -0.365 8.552 1.00 1.20 H new ATOM 0 HB3 CYS A 84 68.394 -2.112 8.448 1.00 1.20 H new ATOM 0 HG CYS A 84 65.884 -1.423 9.606 1.00 1.56 H new ATOM 1290 N MET A 85 70.830 -3.356 9.479 1.00 1.25 N ATOM 1291 CA MET A 85 71.260 -4.747 9.801 1.00 1.43 C ATOM 1292 C MET A 85 72.770 -4.790 10.052 1.00 1.78 C ATOM 1293 O MET A 85 73.498 -5.506 9.391 1.00 2.66 O ATOM 1294 CB MET A 85 70.899 -5.570 8.563 1.00 1.49 C ATOM 1295 CG MET A 85 71.783 -5.146 7.390 1.00 1.71 C ATOM 1296 SD MET A 85 72.830 -6.535 6.890 1.00 1.93 S ATOM 1297 CE MET A 85 71.836 -7.072 5.477 1.00 1.59 C ATOM 0 H MET A 85 71.140 -3.004 8.573 1.00 1.25 H new ATOM 0 HA MET A 85 70.778 -5.130 10.700 1.00 1.43 H new ATOM 0 HB2 MET A 85 71.034 -6.632 8.768 1.00 1.49 H new ATOM 0 HB3 MET A 85 69.849 -5.425 8.311 1.00 1.49 H new ATOM 0 HG2 MET A 85 71.164 -4.823 6.553 1.00 1.71 H new ATOM 0 HG3 MET A 85 72.401 -4.295 7.676 1.00 1.71 H new ATOM 0 HE1 MET A 85 72.307 -7.936 5.008 1.00 1.59 H new ATOM 0 HE2 MET A 85 70.837 -7.343 5.817 1.00 1.59 H new ATOM 0 HE3 MET A 85 71.765 -6.260 4.753 1.00 1.59 H new