USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 426 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 54 GLN : amide:sc= -1.06 K(o=-1,f=0.049) USER MOD Set 1.2: A 59 TYR OH : rot 125:sc= 0.0357 USER MOD Set 2.1: A 24 TYR OH : rot 30:sc= 0.328 USER MOD Set 2.2: A 26 ASN : amide:sc= -0.433! C(o=-0.1!,f=-6.9!) USER MOD Single : A 5 SER OG : rot -59:sc= 1.06 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -133:sc= 1.3 (180deg=0.427) USER MOD Single : A 21 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0205) USER MOD Single : A 25 TYR OH : rot -150:sc= -2.02! USER MOD Single : A 27 SER OG : rot 180:sc= 0.0298 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= -0.0489 USER MOD Single : A 38 THR OG1 : rot -79:sc= 1.83 USER MOD Single : A 40 GLN : amide:sc= -0.389 K(o=-0.39,f=-2.4) USER MOD Single : A 43 ASN : amide:sc= -0.794! K(o=-0.79!,f=-0.0057) USER MOD Single : A 45 ASN : amide:sc= -0.716 K(o=-0.72,f=-5.4!) USER MOD Single : A 46 ASN : amide:sc= -1.66! K(o=-1.7!,f=-0.064) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0363 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 2.315 -10.768 -4.265 1.00 23.53 N ATOM 59 CA PRO A 4 2.833 -9.839 -5.259 1.00 74.13 C ATOM 60 C PRO A 4 4.074 -9.142 -4.688 1.00 13.23 C ATOM 61 O PRO A 4 4.029 -8.638 -3.578 1.00 24.22 O ATOM 62 CB PRO A 4 1.684 -8.841 -5.475 1.00 72.12 C ATOM 63 CG PRO A 4 0.493 -9.441 -4.797 1.00 53.32 C ATOM 64 CD PRO A 4 1.029 -10.315 -3.709 1.00 42.42 C ATOM 0 HA PRO A 4 3.133 -10.314 -6.193 1.00 74.13 H new ATOM 0 HB2 PRO A 4 1.927 -7.867 -5.050 1.00 72.12 H new ATOM 0 HB3 PRO A 4 1.494 -8.687 -6.537 1.00 72.12 H new ATOM 0 HG2 PRO A 4 -0.155 -8.665 -4.389 1.00 53.32 H new ATOM 0 HG3 PRO A 4 -0.106 -10.019 -5.501 1.00 53.32 H new ATOM 0 HD2 PRO A 4 1.161 -9.766 -2.776 1.00 42.42 H new ATOM 0 HD3 PRO A 4 0.363 -11.151 -3.495 1.00 42.42 H new ATOM 72 N SER A 5 5.151 -9.086 -5.397 1.00 71.31 N ATOM 73 CA SER A 5 6.364 -8.441 -4.937 1.00 2.31 C ATOM 74 C SER A 5 6.397 -6.918 -5.107 1.00 32.41 C ATOM 75 O SER A 5 7.413 -6.272 -4.827 1.00 20.40 O ATOM 76 CB SER A 5 7.659 -9.189 -5.179 1.00 2.20 C ATOM 77 OG SER A 5 7.646 -10.413 -4.467 1.00 72.11 O ATOM 0 H SER A 5 5.228 -9.490 -6.330 1.00 71.31 H new ATOM 0 HA SER A 5 6.292 -8.542 -3.854 1.00 2.31 H new ATOM 0 HB2 SER A 5 7.786 -9.379 -6.245 1.00 2.20 H new ATOM 0 HB3 SER A 5 8.506 -8.581 -4.860 1.00 2.20 H new ATOM 0 HG SER A 5 7.533 -10.234 -3.510 1.00 72.11 H new ATOM 83 N LEU A 6 5.297 -6.321 -5.524 1.00 2.21 N ATOM 84 CA LEU A 6 5.157 -4.880 -5.372 1.00 70.14 C ATOM 85 C LEU A 6 4.791 -4.579 -3.894 1.00 23.13 C ATOM 86 O LEU A 6 4.775 -3.444 -3.457 1.00 33.53 O ATOM 87 CB LEU A 6 4.086 -4.305 -6.317 1.00 11.30 C ATOM 88 CG LEU A 6 4.356 -4.456 -7.819 1.00 21.41 C ATOM 89 CD1 LEU A 6 3.279 -3.760 -8.627 1.00 63.44 C ATOM 90 CD2 LEU A 6 5.728 -3.922 -8.188 1.00 30.40 C ATOM 0 H LEU A 6 4.505 -6.793 -5.960 1.00 2.21 H new ATOM 0 HA LEU A 6 6.101 -4.403 -5.636 1.00 70.14 H new ATOM 0 HB2 LEU A 6 3.135 -4.786 -6.090 1.00 11.30 H new ATOM 0 HB3 LEU A 6 3.967 -3.244 -6.095 1.00 11.30 H new ATOM 0 HG LEU A 6 4.336 -5.520 -8.057 1.00 21.41 H new ATOM 0 HD11 LEU A 6 3.488 -3.878 -9.690 1.00 63.44 H new ATOM 0 HD12 LEU A 6 2.309 -4.201 -8.397 1.00 63.44 H new ATOM 0 HD13 LEU A 6 3.264 -2.699 -8.376 1.00 63.44 H new ATOM 0 HD21 LEU A 6 5.890 -4.043 -9.259 1.00 30.40 H new ATOM 0 HD22 LEU A 6 5.789 -2.865 -7.929 1.00 30.40 H new ATOM 0 HD23 LEU A 6 6.492 -4.474 -7.641 1.00 30.40 H new ATOM 102 N CYS A 7 4.530 -5.654 -3.146 1.00 20.23 N ATOM 103 CA CYS A 7 4.258 -5.585 -1.715 1.00 31.10 C ATOM 104 C CYS A 7 5.525 -5.629 -0.909 1.00 14.12 C ATOM 105 O CYS A 7 5.539 -5.297 0.269 1.00 51.14 O ATOM 106 CB CYS A 7 3.472 -6.808 -1.293 1.00 0.00 C ATOM 107 SG CYS A 7 1.810 -6.926 -1.978 1.00 71.10 S ATOM 0 H CYS A 7 4.502 -6.602 -3.523 1.00 20.23 H new ATOM 0 HA CYS A 7 3.720 -4.653 -1.540 1.00 31.10 H new ATOM 0 HB2 CYS A 7 4.031 -7.697 -1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.401 -6.817 -0.205 1.00 0.00 H new ATOM 112 N ASP A 8 6.602 -6.027 -1.559 1.00 43.24 N ATOM 113 CA ASP A 8 7.885 -6.217 -0.903 1.00 20.53 C ATOM 114 C ASP A 8 8.656 -4.954 -0.901 1.00 42.14 C ATOM 115 O ASP A 8 9.660 -4.820 -0.197 1.00 72.23 O ATOM 116 CB ASP A 8 8.695 -7.329 -1.576 1.00 0.40 C ATOM 117 CG ASP A 8 8.146 -8.714 -1.306 1.00 1.24 C ATOM 118 OD1 ASP A 8 7.267 -9.169 -2.047 1.00 64.22 O ATOM 119 OD2 ASP A 8 8.604 -9.373 -0.339 1.00 24.31 O ATOM 0 H ASP A 8 6.614 -6.229 -2.559 1.00 43.24 H new ATOM 0 HA ASP A 8 7.691 -6.516 0.127 1.00 20.53 H new ATOM 0 HB2 ASP A 8 8.713 -7.156 -2.652 1.00 0.40 H new ATOM 0 HB3 ASP A 8 9.727 -7.280 -1.228 1.00 0.40 H new ATOM 124 N LEU A 9 8.239 -4.048 -1.728 1.00 31.14 N ATOM 125 CA LEU A 9 8.867 -2.778 -1.781 1.00 45.02 C ATOM 126 C LEU A 9 8.188 -1.904 -0.748 1.00 51.53 C ATOM 127 O LEU A 9 6.950 -1.913 -0.631 1.00 23.21 O ATOM 128 CB LEU A 9 8.831 -2.203 -3.229 1.00 62.03 C ATOM 129 CG LEU A 9 7.474 -1.871 -3.859 1.00 34.41 C ATOM 130 CD1 LEU A 9 7.048 -0.443 -3.547 1.00 23.22 C ATOM 131 CD2 LEU A 9 7.510 -2.112 -5.352 1.00 73.30 C ATOM 0 H LEU A 9 7.462 -4.171 -2.377 1.00 31.14 H new ATOM 0 HA LEU A 9 9.928 -2.837 -1.538 1.00 45.02 H new ATOM 0 HB2 LEU A 9 9.430 -1.292 -3.237 1.00 62.03 H new ATOM 0 HB3 LEU A 9 9.331 -2.919 -3.881 1.00 62.03 H new ATOM 0 HG LEU A 9 6.730 -2.536 -3.420 1.00 34.41 H new ATOM 0 HD11 LEU A 9 6.082 -0.242 -4.009 1.00 23.22 H new ATOM 0 HD12 LEU A 9 6.967 -0.315 -2.468 1.00 23.22 H new ATOM 0 HD13 LEU A 9 7.790 0.252 -3.940 1.00 23.22 H new ATOM 0 HD21 LEU A 9 6.538 -1.871 -5.783 1.00 73.30 H new ATOM 0 HD22 LEU A 9 8.274 -1.480 -5.804 1.00 73.30 H new ATOM 0 HD23 LEU A 9 7.744 -3.159 -5.546 1.00 73.30 H new ATOM 143 N PRO A 10 8.994 -1.224 0.082 1.00 31.23 N ATOM 144 CA PRO A 10 8.500 -0.371 1.160 1.00 52.01 C ATOM 145 C PRO A 10 7.609 0.741 0.630 1.00 53.44 C ATOM 146 O PRO A 10 7.625 1.055 -0.575 1.00 65.42 O ATOM 147 CB PRO A 10 9.784 0.227 1.758 1.00 71.05 C ATOM 148 CG PRO A 10 10.851 -0.723 1.383 1.00 15.11 C ATOM 149 CD PRO A 10 10.467 -1.245 0.038 1.00 41.02 C ATOM 0 HA PRO A 10 7.895 -0.924 1.879 1.00 52.01 H new ATOM 0 HB2 PRO A 10 9.981 1.222 1.358 1.00 71.05 H new ATOM 0 HB3 PRO A 10 9.707 0.328 2.841 1.00 71.05 H new ATOM 0 HG2 PRO A 10 11.822 -0.229 1.349 1.00 15.11 H new ATOM 0 HG3 PRO A 10 10.930 -1.532 2.110 1.00 15.11 H new ATOM 0 HD2 PRO A 10 10.856 -0.618 -0.764 1.00 41.02 H new ATOM 0 HD3 PRO A 10 10.851 -2.251 -0.129 1.00 41.02 H new ATOM 157 N ALA A 11 6.906 1.388 1.543 1.00 52.24 N ATOM 158 CA ALA A 11 6.039 2.493 1.238 1.00 74.03 C ATOM 159 C ALA A 11 6.843 3.596 0.648 1.00 1.14 C ATOM 160 O ALA A 11 7.951 3.901 1.130 1.00 43.33 O ATOM 161 CB ALA A 11 5.425 3.014 2.521 1.00 40.22 C ATOM 0 H ALA A 11 6.928 1.149 2.534 1.00 52.24 H new ATOM 0 HA ALA A 11 5.266 2.161 0.545 1.00 74.03 H new ATOM 0 HB1 ALA A 11 4.766 3.853 2.295 1.00 40.22 H new ATOM 0 HB2 ALA A 11 4.851 2.220 2.998 1.00 40.22 H new ATOM 0 HB3 ALA A 11 6.216 3.345 3.194 1.00 40.22 H new ATOM 167 N ASP A 12 6.343 4.181 -0.373 1.00 21.51 N ATOM 168 CA ASP A 12 7.009 5.326 -0.878 1.00 63.24 C ATOM 169 C ASP A 12 6.117 6.511 -0.789 1.00 73.14 C ATOM 170 O ASP A 12 5.006 6.485 -1.296 1.00 12.13 O ATOM 171 CB ASP A 12 7.627 5.171 -2.241 1.00 3.33 C ATOM 172 CG ASP A 12 8.430 6.397 -2.622 1.00 61.41 C ATOM 173 OD1 ASP A 12 9.572 6.542 -2.134 1.00 62.24 O ATOM 174 OD2 ASP A 12 7.938 7.241 -3.367 1.00 74.44 O ATOM 0 H ASP A 12 5.497 3.899 -0.868 1.00 21.51 H new ATOM 0 HA ASP A 12 7.876 5.475 -0.234 1.00 63.24 H new ATOM 0 HB2 ASP A 12 8.272 4.293 -2.253 1.00 3.33 H new ATOM 0 HB3 ASP A 12 6.844 5.001 -2.981 1.00 3.33 H new ATOM 179 N SER A 13 6.573 7.517 -0.157 1.00 74.12 N ATOM 180 CA SER A 13 5.771 8.641 0.184 1.00 13.01 C ATOM 181 C SER A 13 5.945 9.747 -0.836 1.00 13.42 C ATOM 182 O SER A 13 5.084 10.620 -1.010 1.00 34.12 O ATOM 183 CB SER A 13 6.135 9.096 1.583 1.00 61.35 C ATOM 184 OG SER A 13 6.010 8.005 2.497 1.00 64.03 O ATOM 0 H SER A 13 7.542 7.593 0.151 1.00 74.12 H new ATOM 0 HA SER A 13 4.716 8.365 0.173 1.00 13.01 H new ATOM 0 HB2 SER A 13 7.156 9.478 1.597 1.00 61.35 H new ATOM 0 HB3 SER A 13 5.484 9.915 1.889 1.00 61.35 H new ATOM 0 HG SER A 13 6.248 8.305 3.399 1.00 64.03 H new ATOM 190 N GLY A 14 7.032 9.632 -1.579 1.00 54.01 N ATOM 191 CA GLY A 14 7.445 10.718 -2.428 1.00 31.34 C ATOM 192 C GLY A 14 7.871 11.913 -1.577 1.00 12.24 C ATOM 193 O GLY A 14 7.692 11.914 -0.359 1.00 51.30 O ATOM 0 H GLY A 14 7.632 8.808 -1.607 1.00 54.01 H new ATOM 0 HA2 GLY A 14 8.272 10.400 -3.063 1.00 31.34 H new ATOM 0 HA3 GLY A 14 6.627 11.005 -3.089 1.00 31.34 H new ATOM 197 N SER A 15 8.468 12.885 -2.148 1.00 3.32 N ATOM 198 CA SER A 15 8.825 14.069 -1.399 1.00 43.43 C ATOM 199 C SER A 15 8.088 15.306 -1.913 1.00 0.33 C ATOM 200 O SER A 15 8.649 16.408 -1.977 1.00 50.04 O ATOM 201 CB SER A 15 10.312 14.221 -1.177 1.00 70.14 C ATOM 202 OG SER A 15 10.843 13.036 -0.590 1.00 12.13 O ATOM 0 H SER A 15 8.730 12.904 -3.134 1.00 3.32 H new ATOM 0 HA SER A 15 8.458 13.938 -0.381 1.00 43.43 H new ATOM 0 HB2 SER A 15 10.811 14.421 -2.125 1.00 70.14 H new ATOM 0 HB3 SER A 15 10.505 15.076 -0.529 1.00 70.14 H new ATOM 0 HG SER A 15 11.807 13.143 -0.451 1.00 12.13 H new ATOM 208 N GLY A 16 6.849 15.091 -2.350 1.00 5.22 N ATOM 209 CA GLY A 16 6.065 16.124 -2.955 1.00 11.23 C ATOM 210 C GLY A 16 5.631 17.239 -2.001 1.00 23.42 C ATOM 211 O GLY A 16 5.951 17.236 -0.814 1.00 34.41 O ATOM 0 H GLY A 16 6.375 14.190 -2.287 1.00 5.22 H new ATOM 0 HA2 GLY A 16 6.637 16.565 -3.771 1.00 11.23 H new ATOM 0 HA3 GLY A 16 5.175 15.675 -3.396 1.00 11.23 H new ATOM 215 N THR A 17 4.846 18.116 -2.515 1.00 31.04 N ATOM 216 CA THR A 17 4.455 19.290 -1.767 1.00 74.14 C ATOM 217 C THR A 17 3.023 19.223 -1.159 1.00 3.42 C ATOM 218 O THR A 17 2.643 20.026 -0.298 1.00 53.14 O ATOM 219 CB THR A 17 4.683 20.548 -2.638 1.00 22.32 C ATOM 220 OG1 THR A 17 6.031 20.476 -3.153 1.00 53.45 O ATOM 221 CG2 THR A 17 4.557 21.829 -1.830 1.00 4.23 C ATOM 0 H THR A 17 4.452 18.056 -3.454 1.00 31.04 H new ATOM 0 HA THR A 17 5.095 19.343 -0.887 1.00 74.14 H new ATOM 0 HB THR A 17 3.932 20.570 -3.427 1.00 22.32 H new ATOM 0 HG1 THR A 17 6.209 21.260 -3.713 1.00 53.45 H new ATOM 0 HG21 THR A 17 4.724 22.687 -2.480 1.00 4.23 H new ATOM 0 HG22 THR A 17 3.558 21.890 -1.398 1.00 4.23 H new ATOM 0 HG23 THR A 17 5.298 21.829 -1.031 1.00 4.23 H new ATOM 229 N LYS A 18 2.260 18.229 -1.541 1.00 14.15 N ATOM 230 CA LYS A 18 0.874 18.069 -1.194 1.00 5.32 C ATOM 231 C LYS A 18 0.810 16.966 -0.098 1.00 61.44 C ATOM 232 O LYS A 18 1.779 16.218 0.082 1.00 44.34 O ATOM 233 CB LYS A 18 0.133 17.690 -2.536 1.00 54.53 C ATOM 234 CG LYS A 18 -1.397 17.523 -2.543 1.00 32.03 C ATOM 235 CD LYS A 18 -1.859 16.207 -1.934 1.00 73.13 C ATOM 236 CE LYS A 18 -3.364 16.021 -2.057 1.00 13.01 C ATOM 237 NZ LYS A 18 -3.785 15.690 -3.437 1.00 0.15 N ATOM 0 H LYS A 18 2.608 17.474 -2.131 1.00 14.15 H new ATOM 0 HA LYS A 18 0.393 18.957 -0.784 1.00 5.32 H new ATOM 0 HB2 LYS A 18 0.380 18.456 -3.271 1.00 54.53 H new ATOM 0 HB3 LYS A 18 0.564 16.755 -2.893 1.00 54.53 H new ATOM 0 HG2 LYS A 18 -1.849 18.349 -1.993 1.00 32.03 H new ATOM 0 HG3 LYS A 18 -1.758 17.588 -3.569 1.00 32.03 H new ATOM 0 HD2 LYS A 18 -1.350 15.380 -2.428 1.00 73.13 H new ATOM 0 HD3 LYS A 18 -1.574 16.174 -0.882 1.00 73.13 H new ATOM 0 HE2 LYS A 18 -3.685 15.227 -1.383 1.00 13.01 H new ATOM 0 HE3 LYS A 18 -3.867 16.934 -1.737 1.00 13.01 H new ATOM 0 HZ1 LYS A 18 -4.595 16.284 -3.705 1.00 0.15 H new ATOM 0 HZ2 LYS A 18 -2.996 15.865 -4.092 1.00 0.15 H new ATOM 0 HZ3 LYS A 18 -4.060 14.688 -3.485 1.00 0.15 H new ATOM 251 N ALA A 19 -0.281 16.897 0.639 1.00 61.21 N ATOM 252 CA ALA A 19 -0.472 15.892 1.688 1.00 31.12 C ATOM 253 C ALA A 19 -1.687 15.041 1.364 1.00 42.12 C ATOM 254 O ALA A 19 -2.802 15.578 1.216 1.00 51.41 O ATOM 255 CB ALA A 19 -0.643 16.559 3.035 1.00 62.02 C ATOM 0 H ALA A 19 -1.069 17.536 0.533 1.00 61.21 H new ATOM 0 HA ALA A 19 0.410 15.254 1.732 1.00 31.12 H new ATOM 0 HB1 ALA A 19 -0.784 15.798 3.803 1.00 62.02 H new ATOM 0 HB2 ALA A 19 0.246 17.147 3.265 1.00 62.02 H new ATOM 0 HB3 ALA A 19 -1.514 17.214 3.009 1.00 62.02 H new ATOM 261 N GLU A 20 -1.511 13.752 1.255 1.00 42.31 N ATOM 262 CA GLU A 20 -2.599 12.897 0.835 1.00 5.24 C ATOM 263 C GLU A 20 -2.583 11.557 1.576 1.00 54.40 C ATOM 264 O GLU A 20 -1.538 10.923 1.792 1.00 0.14 O ATOM 265 CB GLU A 20 -2.509 12.706 -0.693 1.00 34.24 C ATOM 266 CG GLU A 20 -3.646 11.936 -1.339 1.00 34.41 C ATOM 267 CD GLU A 20 -3.541 11.941 -2.849 1.00 35.44 C ATOM 268 OE1 GLU A 20 -3.996 12.942 -3.492 1.00 21.35 O ATOM 269 OE2 GLU A 20 -3.022 10.972 -3.428 1.00 72.15 O ATOM 0 H GLU A 20 -0.634 13.269 1.448 1.00 42.31 H new ATOM 0 HA GLU A 20 -3.549 13.369 1.085 1.00 5.24 H new ATOM 0 HB2 GLU A 20 -2.453 13.690 -1.159 1.00 34.24 H new ATOM 0 HB3 GLU A 20 -1.575 12.192 -0.920 1.00 34.24 H new ATOM 0 HG2 GLU A 20 -3.640 10.908 -0.978 1.00 34.41 H new ATOM 0 HG3 GLU A 20 -4.598 12.374 -1.039 1.00 34.41 H new ATOM 276 N LYS A 21 -3.771 11.162 1.980 1.00 33.11 N ATOM 277 CA LYS A 21 -4.028 10.042 2.867 1.00 1.34 C ATOM 278 C LYS A 21 -4.154 8.782 2.035 1.00 31.13 C ATOM 279 O LYS A 21 -5.159 8.627 1.331 1.00 40.02 O ATOM 280 CB LYS A 21 -5.409 10.333 3.482 1.00 45.44 C ATOM 281 CG LYS A 21 -5.983 9.352 4.498 1.00 31.21 C ATOM 282 CD LYS A 21 -5.560 9.670 5.916 1.00 44.32 C ATOM 283 CE LYS A 21 -5.900 11.115 6.313 1.00 20.31 C ATOM 284 NZ LYS A 21 -7.333 11.468 6.139 1.00 43.10 N ATOM 0 H LYS A 21 -4.626 11.634 1.686 1.00 33.11 H new ATOM 0 HA LYS A 21 -3.242 9.916 3.611 1.00 1.34 H new ATOM 0 HB2 LYS A 21 -5.358 11.311 3.961 1.00 45.44 H new ATOM 0 HB3 LYS A 21 -6.124 10.416 2.663 1.00 45.44 H new ATOM 0 HG2 LYS A 21 -7.071 9.365 4.436 1.00 31.21 H new ATOM 0 HG3 LYS A 21 -5.661 8.342 4.244 1.00 31.21 H new ATOM 0 HD2 LYS A 21 -6.051 8.981 6.603 1.00 44.32 H new ATOM 0 HD3 LYS A 21 -4.487 9.510 6.018 1.00 44.32 H new ATOM 0 HE2 LYS A 21 -5.622 11.269 7.356 1.00 20.31 H new ATOM 0 HE3 LYS A 21 -5.293 11.797 5.717 1.00 20.31 H new ATOM 0 HZ1 LYS A 21 -7.498 12.433 6.490 1.00 43.10 H new ATOM 0 HZ2 LYS A 21 -7.583 11.419 5.131 1.00 43.10 H new ATOM 0 HZ3 LYS A 21 -7.923 10.800 6.675 1.00 43.10 H new ATOM 298 N ARG A 22 -3.186 7.890 2.053 1.00 22.52 N ATOM 299 CA ARG A 22 -3.332 6.664 1.298 1.00 4.24 C ATOM 300 C ARG A 22 -3.040 5.399 2.088 1.00 21.01 C ATOM 301 O ARG A 22 -2.808 5.526 3.300 1.00 4.25 O ATOM 302 CB ARG A 22 -2.387 6.696 0.089 1.00 51.44 C ATOM 303 CG ARG A 22 -2.822 7.600 -1.043 1.00 12.12 C ATOM 304 CD ARG A 22 -4.143 7.132 -1.626 1.00 62.53 C ATOM 305 NE ARG A 22 -4.494 7.862 -2.837 1.00 3.13 N ATOM 306 CZ ARG A 22 -5.731 8.151 -3.237 1.00 31.43 C ATOM 307 NH1 ARG A 22 -6.779 7.922 -2.438 1.00 54.50 N ATOM 308 NH2 ARG A 22 -5.919 8.696 -4.427 1.00 4.21 N ATOM 0 H ARG A 22 -2.311 7.986 2.568 1.00 22.52 H new ATOM 0 HA ARG A 22 -4.381 6.623 1.005 1.00 4.24 H new ATOM 0 HB2 ARG A 22 -1.400 7.013 0.427 1.00 51.44 H new ATOM 0 HB3 ARG A 22 -2.282 5.682 -0.297 1.00 51.44 H new ATOM 0 HG2 ARG A 22 -2.921 8.623 -0.680 1.00 12.12 H new ATOM 0 HG3 ARG A 22 -2.059 7.610 -1.821 1.00 12.12 H new ATOM 0 HD2 ARG A 22 -4.084 6.067 -1.849 1.00 62.53 H new ATOM 0 HD3 ARG A 22 -4.932 7.259 -0.885 1.00 62.53 H new ATOM 0 HE ARG A 22 -3.726 8.179 -3.429 1.00 3.13 H new ATOM 0 HH11 ARG A 22 -6.636 7.522 -1.511 1.00 54.50 H new ATOM 0 HH12 ARG A 22 -7.722 8.148 -2.756 1.00 54.50 H new ATOM 0 HH21 ARG A 22 -5.120 8.892 -5.030 1.00 4.21 H new ATOM 0 HH22 ARG A 22 -6.863 8.921 -4.742 1.00 4.21 H new ATOM 322 N ILE A 23 -3.018 4.223 1.533 1.00 44.34 N ATOM 323 CA ILE A 23 -2.697 3.047 2.310 1.00 21.10 C ATOM 324 C ILE A 23 -1.774 2.127 1.507 1.00 51.50 C ATOM 325 O ILE A 23 -1.862 2.089 0.289 1.00 10.34 O ATOM 326 CB ILE A 23 -4.004 2.328 2.800 1.00 72.22 C ATOM 327 CG1 ILE A 23 -3.696 1.119 3.685 1.00 21.51 C ATOM 328 CG2 ILE A 23 -4.919 1.940 1.642 1.00 50.40 C ATOM 329 CD1 ILE A 23 -4.922 0.511 4.330 1.00 40.01 C ATOM 0 H ILE A 23 -3.217 4.046 0.548 1.00 44.34 H new ATOM 0 HA ILE A 23 -2.156 3.341 3.209 1.00 21.10 H new ATOM 0 HB ILE A 23 -4.542 3.054 3.410 1.00 72.22 H new ATOM 0 HG12 ILE A 23 -3.197 0.358 3.085 1.00 21.51 H new ATOM 0 HG13 ILE A 23 -2.997 1.419 4.465 1.00 21.51 H new ATOM 0 HG21 ILE A 23 -5.809 1.446 2.031 1.00 50.40 H new ATOM 0 HG22 ILE A 23 -5.211 2.835 1.094 1.00 50.40 H new ATOM 0 HG23 ILE A 23 -4.391 1.261 0.973 1.00 50.40 H new ATOM 0 HD11 ILE A 23 -4.626 -0.341 4.942 1.00 40.01 H new ATOM 0 HD12 ILE A 23 -5.411 1.257 4.957 1.00 40.01 H new ATOM 0 HD13 ILE A 23 -5.614 0.179 3.556 1.00 40.01 H new ATOM 341 N TYR A 24 -0.854 1.462 2.170 1.00 31.23 N ATOM 342 CA TYR A 24 0.073 0.570 1.496 1.00 73.22 C ATOM 343 C TYR A 24 0.144 -0.705 2.310 1.00 54.12 C ATOM 344 O TYR A 24 -0.270 -0.720 3.483 1.00 0.14 O ATOM 345 CB TYR A 24 1.500 1.181 1.442 1.00 3.22 C ATOM 346 CG TYR A 24 2.201 1.310 2.791 1.00 63.34 C ATOM 347 CD1 TYR A 24 1.940 2.347 3.654 1.00 2.23 C ATOM 348 CD2 TYR A 24 3.121 0.358 3.189 1.00 31.11 C ATOM 349 CE1 TYR A 24 2.570 2.439 4.871 1.00 30.25 C ATOM 350 CE2 TYR A 24 3.755 0.440 4.404 1.00 64.25 C ATOM 351 CZ TYR A 24 3.474 1.478 5.243 1.00 14.22 C ATOM 352 OH TYR A 24 4.117 1.560 6.460 1.00 31.42 O ATOM 0 H TYR A 24 -0.725 1.520 3.180 1.00 31.23 H new ATOM 0 HA TYR A 24 -0.272 0.395 0.477 1.00 73.22 H new ATOM 0 HB2 TYR A 24 2.117 0.566 0.787 1.00 3.22 H new ATOM 0 HB3 TYR A 24 1.438 2.169 0.986 1.00 3.22 H new ATOM 0 HD1 TYR A 24 1.225 3.105 3.370 1.00 2.23 H new ATOM 0 HD2 TYR A 24 3.346 -0.468 2.530 1.00 31.11 H new ATOM 0 HE1 TYR A 24 2.354 3.265 5.532 1.00 30.25 H new ATOM 0 HE2 TYR A 24 4.472 -0.313 4.694 1.00 64.25 H new ATOM 0 HH TYR A 24 3.537 2.014 7.106 1.00 31.42 H new ATOM 362 N TYR A 25 0.662 -1.747 1.724 1.00 44.23 N ATOM 363 CA TYR A 25 0.869 -2.968 2.450 1.00 12.24 C ATOM 364 C TYR A 25 2.186 -2.922 3.186 1.00 3.33 C ATOM 365 O TYR A 25 3.246 -2.897 2.538 1.00 10.13 O ATOM 366 CB TYR A 25 0.939 -4.119 1.433 1.00 53.40 C ATOM 367 CG TYR A 25 1.126 -5.502 2.039 1.00 52.14 C ATOM 368 CD1 TYR A 25 0.053 -6.196 2.586 1.00 33.23 C ATOM 369 CD2 TYR A 25 2.371 -6.127 2.023 1.00 22.51 C ATOM 370 CE1 TYR A 25 0.215 -7.472 3.090 1.00 22.34 C ATOM 371 CE2 TYR A 25 2.542 -7.392 2.533 1.00 51.04 C ATOM 372 CZ TYR A 25 1.462 -8.063 3.061 1.00 50.44 C ATOM 373 OH TYR A 25 1.621 -9.342 3.533 1.00 70.15 O ATOM 0 H TYR A 25 0.949 -1.776 0.746 1.00 44.23 H new ATOM 0 HA TYR A 25 0.057 -3.107 3.163 1.00 12.24 H new ATOM 0 HB2 TYR A 25 0.023 -4.118 0.843 1.00 53.40 H new ATOM 0 HB3 TYR A 25 1.762 -3.926 0.745 1.00 53.40 H new ATOM 0 HD1 TYR A 25 -0.921 -5.731 2.617 1.00 33.23 H new ATOM 0 HD2 TYR A 25 3.219 -5.607 1.601 1.00 22.51 H new ATOM 0 HE1 TYR A 25 -0.629 -8.004 3.504 1.00 22.34 H new ATOM 0 HE2 TYR A 25 3.517 -7.856 2.520 1.00 51.04 H new ATOM 0 HH TYR A 25 2.528 -9.449 3.889 1.00 70.15 H new ATOM 383 N ASN A 26 2.166 -2.826 4.492 1.00 11.44 N ATOM 384 CA ASN A 26 3.410 -2.909 5.224 1.00 43.45 C ATOM 385 C ASN A 26 3.847 -4.356 5.222 1.00 55.15 C ATOM 386 O ASN A 26 3.176 -5.233 5.771 1.00 42.31 O ATOM 387 CB ASN A 26 3.335 -2.391 6.657 1.00 72.41 C ATOM 388 CG ASN A 26 4.723 -2.315 7.266 1.00 3.25 C ATOM 389 OD1 ASN A 26 5.244 -3.306 7.795 1.00 53.44 O ATOM 390 ND2 ASN A 26 5.318 -1.147 7.215 1.00 44.34 N ATOM 0 H ASN A 26 1.329 -2.694 5.060 1.00 11.44 H new ATOM 0 HA ASN A 26 4.129 -2.260 4.724 1.00 43.45 H new ATOM 0 HB2 ASN A 26 2.871 -1.405 6.670 1.00 72.41 H new ATOM 0 HB3 ASN A 26 2.704 -3.048 7.255 1.00 72.41 H new ATOM 0 HD21 ASN A 26 6.246 -1.029 7.621 1.00 44.34 H new ATOM 0 HD22 ASN A 26 4.852 -0.356 6.769 1.00 44.34 H new ATOM 397 N SER A 27 4.971 -4.561 4.616 1.00 45.34 N ATOM 398 CA SER A 27 5.449 -5.893 4.337 1.00 44.10 C ATOM 399 C SER A 27 5.854 -6.688 5.585 1.00 75.54 C ATOM 400 O SER A 27 5.558 -7.883 5.689 1.00 50.02 O ATOM 401 CB SER A 27 6.523 -5.858 3.259 1.00 41.24 C ATOM 402 OG SER A 27 7.441 -4.783 3.503 1.00 61.11 O ATOM 0 H SER A 27 5.590 -3.816 4.297 1.00 45.34 H new ATOM 0 HA SER A 27 4.605 -6.459 3.942 1.00 44.10 H new ATOM 0 HB2 SER A 27 7.060 -6.806 3.241 1.00 41.24 H new ATOM 0 HB3 SER A 27 6.061 -5.735 2.280 1.00 41.24 H new ATOM 0 HG SER A 27 8.127 -4.773 2.803 1.00 61.11 H new ATOM 408 N ALA A 28 6.491 -6.029 6.535 1.00 52.12 N ATOM 409 CA ALA A 28 6.965 -6.684 7.738 1.00 63.41 C ATOM 410 C ALA A 28 5.813 -6.967 8.697 1.00 42.23 C ATOM 411 O ALA A 28 5.748 -8.025 9.324 1.00 41.23 O ATOM 412 CB ALA A 28 7.988 -5.804 8.426 1.00 40.21 C ATOM 0 H ALA A 28 6.693 -5.030 6.494 1.00 52.12 H new ATOM 0 HA ALA A 28 7.421 -7.633 7.455 1.00 63.41 H new ATOM 0 HB1 ALA A 28 8.343 -6.298 9.330 1.00 40.21 H new ATOM 0 HB2 ALA A 28 8.828 -5.629 7.754 1.00 40.21 H new ATOM 0 HB3 ALA A 28 7.530 -4.851 8.689 1.00 40.21 H new ATOM 418 N ARG A 29 4.905 -6.004 8.803 1.00 3.31 N ATOM 419 CA ARG A 29 3.757 -6.150 9.729 1.00 0.42 C ATOM 420 C ARG A 29 2.693 -7.066 9.116 1.00 42.20 C ATOM 421 O ARG A 29 1.800 -7.550 9.804 1.00 65.03 O ATOM 422 CB ARG A 29 3.151 -4.814 10.172 1.00 24.31 C ATOM 423 CG ARG A 29 4.162 -3.809 10.713 1.00 1.43 C ATOM 424 CD ARG A 29 5.052 -4.378 11.812 1.00 24.42 C ATOM 425 NE ARG A 29 6.003 -3.362 12.274 1.00 55.31 N ATOM 426 CZ ARG A 29 7.321 -3.527 12.469 1.00 42.12 C ATOM 427 NH1 ARG A 29 7.899 -4.713 12.306 1.00 35.03 N ATOM 428 NH2 ARG A 29 8.058 -2.489 12.826 1.00 70.43 N ATOM 0 H ARG A 29 4.926 -5.129 8.279 1.00 3.31 H new ATOM 0 HA ARG A 29 4.146 -6.610 10.637 1.00 0.42 H new ATOM 0 HB2 ARG A 29 2.631 -4.367 9.325 1.00 24.31 H new ATOM 0 HB3 ARG A 29 2.402 -5.006 10.940 1.00 24.31 H new ATOM 0 HG2 ARG A 29 4.789 -3.458 9.893 1.00 1.43 H new ATOM 0 HG3 ARG A 29 3.629 -2.941 11.100 1.00 1.43 H new ATOM 0 HD2 ARG A 29 4.439 -4.718 12.646 1.00 24.42 H new ATOM 0 HD3 ARG A 29 5.592 -5.248 11.438 1.00 24.42 H new ATOM 0 HE ARG A 29 5.624 -2.435 12.467 1.00 55.31 H new ATOM 0 HH11 ARG A 29 7.339 -5.519 12.028 1.00 35.03 H new ATOM 0 HH12 ARG A 29 8.902 -4.817 12.459 1.00 35.03 H new ATOM 0 HH21 ARG A 29 7.624 -1.574 12.951 1.00 70.43 H new ATOM 0 HH22 ARG A 29 9.060 -2.603 12.977 1.00 70.43 H new ATOM 442 N LYS A 30 2.843 -7.292 7.802 1.00 0.52 N ATOM 443 CA LYS A 30 1.883 -8.027 6.952 1.00 24.35 C ATOM 444 C LYS A 30 0.462 -7.408 7.098 1.00 72.22 C ATOM 445 O LYS A 30 -0.576 -8.087 7.048 1.00 41.51 O ATOM 446 CB LYS A 30 1.934 -9.534 7.305 1.00 13.21 C ATOM 447 CG LYS A 30 1.105 -10.453 6.418 1.00 2.15 C ATOM 448 CD LYS A 30 1.350 -11.914 6.745 1.00 53.42 C ATOM 449 CE LYS A 30 2.822 -12.278 6.596 1.00 54.44 C ATOM 450 NZ LYS A 30 3.058 -13.715 6.809 1.00 31.34 N ATOM 0 H LYS A 30 3.657 -6.961 7.283 1.00 0.52 H new ATOM 0 HA LYS A 30 2.153 -7.935 5.900 1.00 24.35 H new ATOM 0 HB2 LYS A 30 2.973 -9.862 7.265 1.00 13.21 H new ATOM 0 HB3 LYS A 30 1.601 -9.658 8.335 1.00 13.21 H new ATOM 0 HG2 LYS A 30 0.047 -10.224 6.544 1.00 2.15 H new ATOM 0 HG3 LYS A 30 1.349 -10.268 5.372 1.00 2.15 H new ATOM 0 HD2 LYS A 30 1.024 -12.120 7.765 1.00 53.42 H new ATOM 0 HD3 LYS A 30 0.750 -12.541 6.086 1.00 53.42 H new ATOM 0 HE2 LYS A 30 3.166 -11.998 5.600 1.00 54.44 H new ATOM 0 HE3 LYS A 30 3.412 -11.704 7.310 1.00 54.44 H new ATOM 0 HZ1 LYS A 30 4.072 -13.920 6.699 1.00 31.34 H new ATOM 0 HZ2 LYS A 30 2.754 -13.978 7.768 1.00 31.34 H new ATOM 0 HZ3 LYS A 30 2.516 -14.263 6.111 1.00 31.34 H new ATOM 464 N GLN A 31 0.445 -6.109 7.268 1.00 21.43 N ATOM 465 CA GLN A 31 -0.730 -5.296 7.499 1.00 45.22 C ATOM 466 C GLN A 31 -0.708 -4.016 6.719 1.00 53.23 C ATOM 467 O GLN A 31 0.346 -3.425 6.491 1.00 52.44 O ATOM 468 CB GLN A 31 -0.847 -4.921 8.978 1.00 35.23 C ATOM 469 CG GLN A 31 -1.240 -6.043 9.908 1.00 54.13 C ATOM 470 CD GLN A 31 -1.331 -5.562 11.335 1.00 74.02 C ATOM 471 OE1 GLN A 31 -0.358 -5.611 12.084 1.00 14.44 O ATOM 472 NE2 GLN A 31 -2.469 -5.041 11.710 1.00 44.32 N ATOM 0 H GLN A 31 1.301 -5.555 7.248 1.00 21.43 H new ATOM 0 HA GLN A 31 -1.576 -5.902 7.176 1.00 45.22 H new ATOM 0 HB2 GLN A 31 0.110 -4.518 9.309 1.00 35.23 H new ATOM 0 HB3 GLN A 31 -1.580 -4.120 9.074 1.00 35.23 H new ATOM 0 HG2 GLN A 31 -2.200 -6.456 9.599 1.00 54.13 H new ATOM 0 HG3 GLN A 31 -0.509 -6.849 9.839 1.00 54.13 H new ATOM 0 HE21 GLN A 31 -3.257 -5.017 11.062 1.00 44.32 H new ATOM 0 HE22 GLN A 31 -2.570 -4.659 12.650 1.00 44.32 H new ATOM 481 N CYS A 32 -1.850 -3.629 6.273 1.00 61.55 N ATOM 482 CA CYS A 32 -1.910 -2.449 5.472 1.00 14.22 C ATOM 483 C CYS A 32 -1.956 -1.190 6.370 1.00 23.54 C ATOM 484 O CYS A 32 -2.728 -1.154 7.333 1.00 63.01 O ATOM 485 CB CYS A 32 -3.171 -2.502 4.590 1.00 61.42 C ATOM 486 SG CYS A 32 -3.267 -3.949 3.463 1.00 33.54 S ATOM 0 H CYS A 32 -2.740 -4.097 6.441 1.00 61.55 H new ATOM 0 HA CYS A 32 -1.020 -2.397 4.845 1.00 14.22 H new ATOM 0 HB2 CYS A 32 -4.049 -2.505 5.236 1.00 61.42 H new ATOM 0 HB3 CYS A 32 -3.217 -1.591 3.993 1.00 61.42 H new ATOM 491 N LEU A 33 -1.152 -0.181 6.090 1.00 20.12 N ATOM 492 CA LEU A 33 -1.046 1.034 6.920 1.00 12.23 C ATOM 493 C LEU A 33 -1.129 2.252 6.050 1.00 2.14 C ATOM 494 O LEU A 33 -0.798 2.233 4.872 1.00 33.50 O ATOM 495 CB LEU A 33 0.302 1.098 7.696 1.00 1.54 C ATOM 496 CG LEU A 33 0.448 0.295 9.013 1.00 33.34 C ATOM 497 CD1 LEU A 33 0.480 -1.201 8.789 1.00 60.23 C ATOM 498 CD2 LEU A 33 1.688 0.748 9.766 1.00 33.14 C ATOM 0 H LEU A 33 -0.541 -0.169 5.273 1.00 20.12 H new ATOM 0 HA LEU A 33 -1.867 1.001 7.636 1.00 12.23 H new ATOM 0 HB2 LEU A 33 1.088 0.765 7.018 1.00 1.54 H new ATOM 0 HB3 LEU A 33 0.501 2.145 7.925 1.00 1.54 H new ATOM 0 HG LEU A 33 -0.439 0.501 9.613 1.00 33.34 H new ATOM 0 HD11 LEU A 33 0.584 -1.710 9.747 1.00 60.23 H new ATOM 0 HD12 LEU A 33 -0.446 -1.517 8.308 1.00 60.23 H new ATOM 0 HD13 LEU A 33 1.325 -1.455 8.150 1.00 60.23 H new ATOM 0 HD21 LEU A 33 1.781 0.177 10.690 1.00 33.14 H new ATOM 0 HD22 LEU A 33 2.570 0.583 9.147 1.00 33.14 H new ATOM 0 HD23 LEU A 33 1.603 1.809 10.002 1.00 33.14 H new ATOM 510 N ARG A 34 -1.654 3.289 6.666 1.00 50.52 N ATOM 511 CA ARG A 34 -1.774 4.614 6.090 1.00 23.34 C ATOM 512 C ARG A 34 -0.431 5.319 6.113 1.00 24.30 C ATOM 513 O ARG A 34 0.320 5.239 7.096 1.00 62.43 O ATOM 514 CB ARG A 34 -2.872 5.419 6.869 1.00 50.15 C ATOM 515 CG ARG A 34 -3.154 6.911 6.508 1.00 64.41 C ATOM 516 CD ARG A 34 -2.041 7.893 6.943 1.00 12.11 C ATOM 517 NE ARG A 34 -2.543 9.274 7.118 1.00 20.10 N ATOM 518 CZ ARG A 34 -2.138 10.380 6.445 1.00 12.41 C ATOM 519 NH1 ARG A 34 -1.340 10.286 5.378 1.00 11.34 N ATOM 520 NH2 ARG A 34 -2.580 11.573 6.820 1.00 32.33 N ATOM 0 H ARG A 34 -2.023 3.232 7.615 1.00 50.52 H new ATOM 0 HA ARG A 34 -2.082 4.541 5.047 1.00 23.34 H new ATOM 0 HB2 ARG A 34 -3.811 4.876 6.758 1.00 50.15 H new ATOM 0 HB3 ARG A 34 -2.608 5.386 7.926 1.00 50.15 H new ATOM 0 HG2 ARG A 34 -3.292 6.992 5.430 1.00 64.41 H new ATOM 0 HG3 ARG A 34 -4.092 7.214 6.973 1.00 64.41 H new ATOM 0 HD2 ARG A 34 -1.601 7.548 7.879 1.00 12.11 H new ATOM 0 HD3 ARG A 34 -1.246 7.890 6.197 1.00 12.11 H new ATOM 0 HE ARG A 34 -3.271 9.409 7.819 1.00 20.10 H new ATOM 0 HH11 ARG A 34 -1.024 9.371 5.056 1.00 11.34 H new ATOM 0 HH12 ARG A 34 -1.046 11.129 4.885 1.00 11.34 H new ATOM 0 HH21 ARG A 34 -3.220 11.655 7.610 1.00 32.33 H new ATOM 0 HH22 ARG A 34 -2.280 12.409 6.319 1.00 32.33 H new ATOM 534 N PHE A 35 -0.147 5.979 5.034 1.00 52.44 N ATOM 535 CA PHE A 35 1.075 6.756 4.875 1.00 62.33 C ATOM 536 C PHE A 35 0.673 7.981 4.110 1.00 71.22 C ATOM 537 O PHE A 35 -0.482 8.076 3.632 1.00 53.00 O ATOM 538 CB PHE A 35 2.174 5.989 4.114 1.00 10.01 C ATOM 539 CG PHE A 35 1.878 5.693 2.644 1.00 52.52 C ATOM 540 CD1 PHE A 35 0.739 5.003 2.246 1.00 64.42 C ATOM 541 CD2 PHE A 35 2.751 6.125 1.664 1.00 74.33 C ATOM 542 CE1 PHE A 35 0.489 4.754 0.912 1.00 64.01 C ATOM 543 CE2 PHE A 35 2.500 5.875 0.331 1.00 34.11 C ATOM 544 CZ PHE A 35 1.370 5.188 -0.043 1.00 62.32 C ATOM 0 H PHE A 35 -0.758 6.003 4.217 1.00 52.44 H new ATOM 0 HA PHE A 35 1.504 6.989 5.850 1.00 62.33 H new ATOM 0 HB2 PHE A 35 3.098 6.564 4.171 1.00 10.01 H new ATOM 0 HB3 PHE A 35 2.354 5.044 4.627 1.00 10.01 H new ATOM 0 HD1 PHE A 35 0.039 4.657 2.992 1.00 64.42 H new ATOM 0 HD2 PHE A 35 3.642 6.666 1.946 1.00 74.33 H new ATOM 0 HE1 PHE A 35 -0.401 4.217 0.621 1.00 64.01 H new ATOM 0 HE2 PHE A 35 3.194 6.220 -0.421 1.00 34.11 H new ATOM 0 HZ PHE A 35 1.177 4.991 -1.087 1.00 62.32 H new ATOM 554 N ASP A 36 1.553 8.936 4.041 1.00 43.43 N ATOM 555 CA ASP A 36 1.256 10.168 3.389 1.00 64.55 C ATOM 556 C ASP A 36 1.941 10.156 2.060 1.00 14.24 C ATOM 557 O ASP A 36 3.147 10.416 1.971 1.00 53.02 O ATOM 558 CB ASP A 36 1.678 11.362 4.248 1.00 54.43 C ATOM 559 CG ASP A 36 1.113 12.683 3.764 1.00 10.51 C ATOM 560 OD1 ASP A 36 -0.112 12.928 3.982 1.00 43.23 O ATOM 561 OD2 ASP A 36 1.881 13.522 3.259 1.00 74.22 O ATOM 0 H ASP A 36 2.492 8.879 4.435 1.00 43.43 H new ATOM 0 HA ASP A 36 0.181 10.273 3.241 1.00 64.55 H new ATOM 0 HB2 ASP A 36 1.356 11.192 5.275 1.00 54.43 H new ATOM 0 HB3 ASP A 36 2.766 11.424 4.261 1.00 54.43 H new ATOM 566 N TYR A 37 1.213 9.820 1.044 1.00 74.34 N ATOM 567 CA TYR A 37 1.731 9.795 -0.288 1.00 41.12 C ATOM 568 C TYR A 37 1.574 11.223 -0.698 1.00 61.41 C ATOM 569 O TYR A 37 0.559 11.838 -0.350 1.00 62.51 O ATOM 570 CB TYR A 37 0.869 8.878 -1.142 1.00 11.41 C ATOM 571 CG TYR A 37 1.319 8.738 -2.572 1.00 24.33 C ATOM 572 CD1 TYR A 37 2.290 7.815 -2.926 1.00 42.33 C ATOM 573 CD2 TYR A 37 0.761 9.516 -3.573 1.00 63.55 C ATOM 574 CE1 TYR A 37 2.690 7.675 -4.233 1.00 52.30 C ATOM 575 CE2 TYR A 37 1.152 9.378 -4.881 1.00 21.22 C ATOM 576 CZ TYR A 37 2.115 8.457 -5.207 1.00 75.13 C ATOM 577 OH TYR A 37 2.508 8.318 -6.514 1.00 75.30 O ATOM 0 H TYR A 37 0.231 9.552 1.115 1.00 74.34 H new ATOM 0 HA TYR A 37 2.753 9.429 -0.383 1.00 41.12 H new ATOM 0 HB2 TYR A 37 0.850 7.889 -0.683 1.00 11.41 H new ATOM 0 HB3 TYR A 37 -0.155 9.253 -1.133 1.00 11.41 H new ATOM 0 HD1 TYR A 37 2.739 7.196 -2.163 1.00 42.33 H new ATOM 0 HD2 TYR A 37 0.005 10.244 -3.319 1.00 63.55 H new ATOM 0 HE1 TYR A 37 3.452 6.955 -4.494 1.00 52.30 H new ATOM 0 HE2 TYR A 37 0.704 9.991 -5.649 1.00 21.22 H new ATOM 0 HH TYR A 37 2.004 8.943 -7.075 1.00 75.30 H new ATOM 587 N THR A 38 2.508 11.781 -1.402 1.00 65.10 N ATOM 588 CA THR A 38 2.425 13.178 -1.496 1.00 42.44 C ATOM 589 C THR A 38 1.781 13.743 -2.734 1.00 60.44 C ATOM 590 O THR A 38 1.244 14.828 -2.645 1.00 53.24 O ATOM 591 CB THR A 38 3.809 13.812 -1.288 1.00 4.14 C ATOM 592 OG1 THR A 38 4.785 13.082 -2.058 1.00 52.10 O ATOM 593 CG2 THR A 38 4.204 13.809 0.178 1.00 23.42 C ATOM 0 H THR A 38 3.280 11.320 -1.884 1.00 65.10 H new ATOM 0 HA THR A 38 1.737 13.447 -0.695 1.00 42.44 H new ATOM 0 HB THR A 38 3.768 14.849 -1.621 1.00 4.14 H new ATOM 0 HG1 THR A 38 5.027 12.259 -1.584 1.00 52.10 H new ATOM 0 HG21 THR A 38 5.188 14.264 0.291 1.00 23.42 H new ATOM 0 HG22 THR A 38 3.473 14.378 0.753 1.00 23.42 H new ATOM 0 HG23 THR A 38 4.235 12.783 0.544 1.00 23.42 H new ATOM 601 N GLY A 39 1.807 13.125 -3.913 1.00 15.02 N ATOM 602 CA GLY A 39 1.008 13.501 -5.053 1.00 54.35 C ATOM 603 C GLY A 39 1.860 13.860 -6.224 1.00 72.21 C ATOM 604 O GLY A 39 1.358 14.040 -7.333 1.00 40.00 O ATOM 0 H GLY A 39 2.409 12.322 -4.096 1.00 15.02 H new ATOM 0 HA2 GLY A 39 0.346 12.678 -5.322 1.00 54.35 H new ATOM 0 HA3 GLY A 39 0.373 14.347 -4.790 1.00 54.35 H new ATOM 608 N GLN A 40 3.157 13.928 -6.025 1.00 65.33 N ATOM 609 CA GLN A 40 4.068 13.988 -7.114 1.00 70.21 C ATOM 610 C GLN A 40 5.244 13.114 -6.737 1.00 3.11 C ATOM 611 O GLN A 40 5.712 13.232 -5.591 1.00 3.14 O ATOM 612 CB GLN A 40 4.541 15.421 -7.380 1.00 5.24 C ATOM 613 CG GLN A 40 5.448 15.541 -8.596 1.00 13.55 C ATOM 614 CD GLN A 40 4.807 14.941 -9.838 1.00 50.40 C ATOM 615 OE1 GLN A 40 4.976 13.748 -10.135 1.00 62.44 O ATOM 616 NE2 GLN A 40 4.062 15.728 -10.550 1.00 23.12 N ATOM 0 H GLN A 40 3.595 13.942 -5.104 1.00 65.33 H new ATOM 0 HA GLN A 40 3.585 13.645 -8.029 1.00 70.21 H new ATOM 0 HB2 GLN A 40 3.671 16.063 -7.520 1.00 5.24 H new ATOM 0 HB3 GLN A 40 5.072 15.790 -6.502 1.00 5.24 H new ATOM 0 HG2 GLN A 40 5.678 16.591 -8.776 1.00 13.55 H new ATOM 0 HG3 GLN A 40 6.394 15.038 -8.395 1.00 13.55 H new ATOM 0 HE21 GLN A 40 3.945 16.704 -10.277 1.00 23.12 H new ATOM 0 HE22 GLN A 40 3.593 15.371 -11.383 1.00 23.12 H new ATOM 625 N GLY A 41 5.722 12.244 -7.600 1.00 1.12 N ATOM 626 CA GLY A 41 6.968 11.621 -7.259 1.00 41.42 C ATOM 627 C GLY A 41 6.900 10.382 -6.404 1.00 54.21 C ATOM 628 O GLY A 41 7.668 10.284 -5.483 1.00 52.02 O ATOM 0 H GLY A 41 5.296 11.969 -8.485 1.00 1.12 H new ATOM 0 HA2 GLY A 41 7.484 11.366 -8.185 1.00 41.42 H new ATOM 0 HA3 GLY A 41 7.585 12.356 -6.742 1.00 41.42 H new ATOM 632 N GLY A 42 5.989 9.470 -6.638 1.00 74.44 N ATOM 633 CA GLY A 42 5.823 8.327 -5.752 1.00 54.24 C ATOM 634 C GLY A 42 6.270 6.999 -6.348 1.00 34.35 C ATOM 635 O GLY A 42 7.140 6.927 -7.215 1.00 50.32 O ATOM 0 H GLY A 42 5.348 9.490 -7.431 1.00 74.44 H new ATOM 0 HA2 GLY A 42 6.386 8.508 -4.836 1.00 54.24 H new ATOM 0 HA3 GLY A 42 4.773 8.250 -5.471 1.00 54.24 H new ATOM 639 N ASN A 43 5.630 5.969 -5.844 1.00 43.31 N ATOM 640 CA ASN A 43 5.879 4.555 -6.219 1.00 22.44 C ATOM 641 C ASN A 43 4.539 3.891 -6.314 1.00 14.31 C ATOM 642 O ASN A 43 3.524 4.426 -5.843 1.00 12.20 O ATOM 643 CB ASN A 43 6.736 3.801 -5.180 1.00 10.45 C ATOM 644 CG ASN A 43 8.260 3.916 -5.343 1.00 1.24 C ATOM 645 OD1 ASN A 43 8.988 2.974 -4.994 1.00 2.11 O ATOM 646 ND2 ASN A 43 8.756 5.022 -5.837 1.00 41.44 N ATOM 0 H ASN A 43 4.898 6.071 -5.141 1.00 43.31 H new ATOM 0 HA ASN A 43 6.431 4.532 -7.159 1.00 22.44 H new ATOM 0 HB2 ASN A 43 6.470 4.165 -4.188 1.00 10.45 H new ATOM 0 HB3 ASN A 43 6.467 2.745 -5.215 1.00 10.45 H new ATOM 0 HD21 ASN A 43 9.765 5.126 -5.943 1.00 41.44 H new ATOM 0 HD22 ASN A 43 8.133 5.780 -6.116 1.00 41.44 H new ATOM 653 N GLU A 44 4.548 2.717 -6.948 1.00 62.35 N ATOM 654 CA GLU A 44 3.364 1.981 -7.348 1.00 74.14 C ATOM 655 C GLU A 44 2.575 1.384 -6.201 1.00 1.41 C ATOM 656 O GLU A 44 1.353 1.216 -6.330 1.00 60.20 O ATOM 657 CB GLU A 44 3.728 0.911 -8.375 1.00 70.01 C ATOM 658 CG GLU A 44 4.365 1.487 -9.627 1.00 51.40 C ATOM 659 CD GLU A 44 4.626 0.456 -10.686 1.00 15.31 C ATOM 660 OE1 GLU A 44 3.722 0.186 -11.498 1.00 14.52 O ATOM 661 OE2 GLU A 44 5.750 -0.066 -10.766 1.00 63.42 O ATOM 0 H GLU A 44 5.414 2.242 -7.202 1.00 62.35 H new ATOM 0 HA GLU A 44 2.696 2.715 -7.799 1.00 74.14 H new ATOM 0 HB2 GLU A 44 4.414 0.196 -7.920 1.00 70.01 H new ATOM 0 HB3 GLU A 44 2.830 0.359 -8.651 1.00 70.01 H new ATOM 0 HG2 GLU A 44 3.714 2.261 -10.035 1.00 51.40 H new ATOM 0 HG3 GLU A 44 5.305 1.970 -9.359 1.00 51.40 H new ATOM 668 N ASN A 45 3.265 0.962 -5.119 1.00 24.13 N ATOM 669 CA ASN A 45 2.593 0.454 -3.889 1.00 64.51 C ATOM 670 C ASN A 45 1.854 1.639 -3.251 1.00 43.21 C ATOM 671 O ASN A 45 2.356 2.345 -2.366 1.00 14.22 O ATOM 672 CB ASN A 45 3.611 -0.168 -2.894 1.00 61.13 C ATOM 673 CG ASN A 45 2.987 -0.859 -1.657 1.00 75.42 C ATOM 674 OD1 ASN A 45 1.883 -0.551 -1.219 1.00 22.53 O ATOM 675 ND2 ASN A 45 3.718 -1.788 -1.076 1.00 4.15 N ATOM 0 H ASN A 45 4.284 0.960 -5.066 1.00 24.13 H new ATOM 0 HA ASN A 45 1.895 -0.342 -4.147 1.00 64.51 H new ATOM 0 HB2 ASN A 45 4.219 -0.897 -3.430 1.00 61.13 H new ATOM 0 HB3 ASN A 45 4.285 0.617 -2.550 1.00 61.13 H new ATOM 0 HD21 ASN A 45 3.369 -2.267 -0.246 1.00 4.15 H new ATOM 0 HD22 ASN A 45 4.633 -2.029 -1.456 1.00 4.15 H new ATOM 682 N ASN A 46 0.705 1.859 -3.801 1.00 33.30 N ATOM 683 CA ASN A 46 -0.216 2.879 -3.414 1.00 3.12 C ATOM 684 C ASN A 46 -1.606 2.308 -3.520 1.00 23.43 C ATOM 685 O ASN A 46 -2.031 1.933 -4.619 1.00 11.01 O ATOM 686 CB ASN A 46 -0.075 4.074 -4.372 1.00 75.43 C ATOM 687 CG ASN A 46 -1.064 5.201 -4.113 1.00 52.44 C ATOM 688 OD1 ASN A 46 -2.184 5.202 -4.638 1.00 23.52 O ATOM 689 ND2 ASN A 46 -0.665 6.175 -3.348 1.00 14.40 N ATOM 0 H ASN A 46 0.363 1.297 -4.580 1.00 33.30 H new ATOM 0 HA ASN A 46 -0.020 3.213 -2.395 1.00 3.12 H new ATOM 0 HB2 ASN A 46 0.938 4.470 -4.295 1.00 75.43 H new ATOM 0 HB3 ASN A 46 -0.203 3.722 -5.396 1.00 75.43 H new ATOM 0 HD21 ASN A 46 -1.282 6.967 -3.167 1.00 14.40 H new ATOM 0 HD22 ASN A 46 0.264 6.146 -2.929 1.00 14.40 H new ATOM 696 N PHE A 47 -2.284 2.172 -2.434 1.00 45.45 N ATOM 697 CA PHE A 47 -3.643 1.719 -2.473 1.00 63.45 C ATOM 698 C PHE A 47 -4.523 2.867 -2.056 1.00 72.03 C ATOM 699 O PHE A 47 -4.211 3.615 -1.115 1.00 43.45 O ATOM 700 CB PHE A 47 -3.841 0.475 -1.605 1.00 54.41 C ATOM 701 CG PHE A 47 -2.935 -0.652 -2.009 1.00 43.53 C ATOM 702 CD1 PHE A 47 -3.165 -1.358 -3.177 1.00 21.54 C ATOM 703 CD2 PHE A 47 -1.843 -0.997 -1.228 1.00 1.42 C ATOM 704 CE1 PHE A 47 -2.322 -2.381 -3.558 1.00 13.03 C ATOM 705 CE2 PHE A 47 -1.002 -2.021 -1.601 1.00 34.45 C ATOM 706 CZ PHE A 47 -1.239 -2.716 -2.768 1.00 51.10 C ATOM 0 H PHE A 47 -1.923 2.367 -1.500 1.00 45.45 H new ATOM 0 HA PHE A 47 -3.914 1.411 -3.483 1.00 63.45 H new ATOM 0 HB2 PHE A 47 -3.657 0.730 -0.561 1.00 54.41 H new ATOM 0 HB3 PHE A 47 -4.878 0.147 -1.675 1.00 54.41 H new ATOM 0 HD1 PHE A 47 -4.013 -1.105 -3.796 1.00 21.54 H new ATOM 0 HD2 PHE A 47 -1.649 -0.455 -0.314 1.00 1.42 H new ATOM 0 HE1 PHE A 47 -2.509 -2.921 -4.475 1.00 13.03 H new ATOM 0 HE2 PHE A 47 -0.157 -2.280 -0.980 1.00 34.45 H new ATOM 0 HZ PHE A 47 -0.580 -3.519 -3.064 1.00 51.10 H new ATOM 716 N ARG A 48 -5.595 3.026 -2.790 1.00 72.54 N ATOM 717 CA ARG A 48 -6.566 4.078 -2.576 1.00 64.13 C ATOM 718 C ARG A 48 -7.653 3.584 -1.612 1.00 1.15 C ATOM 719 O ARG A 48 -8.349 4.365 -0.971 1.00 11.53 O ATOM 720 CB ARG A 48 -7.185 4.415 -3.938 1.00 42.21 C ATOM 721 CG ARG A 48 -8.250 5.482 -3.945 1.00 11.24 C ATOM 722 CD ARG A 48 -8.997 5.481 -5.267 1.00 32.44 C ATOM 723 NE ARG A 48 -9.724 4.211 -5.470 1.00 73.15 N ATOM 724 CZ ARG A 48 -11.041 4.104 -5.637 1.00 62.14 C ATOM 725 NH1 ARG A 48 -11.782 5.188 -5.812 1.00 24.35 N ATOM 726 NH2 ARG A 48 -11.599 2.901 -5.672 1.00 4.34 N ATOM 0 H ARG A 48 -5.826 2.414 -3.573 1.00 72.54 H new ATOM 0 HA ARG A 48 -6.096 4.961 -2.142 1.00 64.13 H new ATOM 0 HB2 ARG A 48 -6.385 4.727 -4.609 1.00 42.21 H new ATOM 0 HB3 ARG A 48 -7.613 3.503 -4.354 1.00 42.21 H new ATOM 0 HG2 ARG A 48 -8.949 5.312 -3.126 1.00 11.24 H new ATOM 0 HG3 ARG A 48 -7.795 6.459 -3.778 1.00 11.24 H new ATOM 0 HD2 ARG A 48 -9.700 6.313 -5.291 1.00 32.44 H new ATOM 0 HD3 ARG A 48 -8.293 5.635 -6.085 1.00 32.44 H new ATOM 0 HE ARG A 48 -9.176 3.351 -5.483 1.00 73.15 H new ATOM 0 HH11 ARG A 48 -11.344 6.109 -5.819 1.00 24.35 H new ATOM 0 HH12 ARG A 48 -12.790 5.101 -5.940 1.00 24.35 H new ATOM 0 HH21 ARG A 48 -11.020 2.067 -5.571 1.00 4.34 H new ATOM 0 HH22 ARG A 48 -12.607 2.810 -5.799 1.00 4.34 H new ATOM 740 N ARG A 49 -7.748 2.273 -1.505 1.00 55.45 N ATOM 741 CA ARG A 49 -8.735 1.673 -0.628 1.00 33.34 C ATOM 742 C ARG A 49 -8.125 0.438 0.028 1.00 63.22 C ATOM 743 O ARG A 49 -7.304 -0.266 -0.563 1.00 13.24 O ATOM 744 CB ARG A 49 -10.001 1.286 -1.427 1.00 35.32 C ATOM 745 CG ARG A 49 -11.108 0.705 -0.555 1.00 3.32 C ATOM 746 CD ARG A 49 -11.561 1.729 0.470 1.00 20.42 C ATOM 747 NE ARG A 49 -12.213 1.126 1.623 1.00 54.14 N ATOM 748 CZ ARG A 49 -12.182 1.632 2.861 1.00 22.14 C ATOM 749 NH1 ARG A 49 -11.628 2.825 3.083 1.00 61.34 N ATOM 750 NH2 ARG A 49 -12.748 0.974 3.852 1.00 55.13 N ATOM 0 H ARG A 49 -7.160 1.608 -2.009 1.00 55.45 H new ATOM 0 HA ARG A 49 -9.025 2.390 0.140 1.00 33.34 H new ATOM 0 HB2 ARG A 49 -10.380 2.168 -1.944 1.00 35.32 H new ATOM 0 HB3 ARG A 49 -9.731 0.559 -2.193 1.00 35.32 H new ATOM 0 HG2 ARG A 49 -11.951 0.405 -1.177 1.00 3.32 H new ATOM 0 HG3 ARG A 49 -10.750 -0.192 -0.050 1.00 3.32 H new ATOM 0 HD2 ARG A 49 -10.699 2.305 0.806 1.00 20.42 H new ATOM 0 HD3 ARG A 49 -12.248 2.431 -0.004 1.00 20.42 H new ATOM 0 HE ARG A 49 -12.729 0.258 1.477 1.00 54.14 H new ATOM 0 HH11 ARG A 49 -11.227 3.353 2.308 1.00 61.34 H new ATOM 0 HH12 ARG A 49 -11.605 3.209 4.028 1.00 61.34 H new ATOM 0 HH21 ARG A 49 -13.208 0.081 3.674 1.00 55.13 H new ATOM 0 HH22 ARG A 49 -12.726 1.357 4.797 1.00 55.13 H new ATOM 764 N THR A 50 -8.515 0.243 1.289 1.00 53.42 N ATOM 765 CA THR A 50 -8.038 -0.797 2.164 1.00 1.15 C ATOM 766 C THR A 50 -8.264 -2.203 1.600 1.00 64.12 C ATOM 767 O THR A 50 -7.362 -3.037 1.671 1.00 23.13 O ATOM 768 CB THR A 50 -8.749 -0.671 3.516 1.00 71.33 C ATOM 769 OG1 THR A 50 -8.767 0.722 3.895 1.00 40.24 O ATOM 770 CG2 THR A 50 -8.018 -1.470 4.587 1.00 1.03 C ATOM 0 H THR A 50 -9.207 0.843 1.738 1.00 53.42 H new ATOM 0 HA THR A 50 -6.961 -0.667 2.271 1.00 1.15 H new ATOM 0 HB THR A 50 -9.763 -1.061 3.425 1.00 71.33 H new ATOM 0 HG1 THR A 50 -9.221 0.820 4.758 1.00 40.24 H new ATOM 0 HG21 THR A 50 -8.540 -1.366 5.538 1.00 1.03 H new ATOM 0 HG22 THR A 50 -7.990 -2.521 4.301 1.00 1.03 H new ATOM 0 HG23 THR A 50 -7.000 -1.095 4.689 1.00 1.03 H new ATOM 778 N TYR A 51 -9.455 -2.465 1.040 1.00 53.35 N ATOM 779 CA TYR A 51 -9.749 -3.789 0.487 1.00 64.42 C ATOM 780 C TYR A 51 -8.897 -4.045 -0.740 1.00 61.42 C ATOM 781 O TYR A 51 -8.546 -5.143 -1.005 1.00 75.02 O ATOM 782 CB TYR A 51 -11.238 -3.956 0.170 1.00 1.42 C ATOM 783 CG TYR A 51 -11.603 -5.346 -0.301 1.00 33.21 C ATOM 784 CD1 TYR A 51 -11.417 -6.437 0.529 1.00 72.25 C ATOM 785 CD2 TYR A 51 -12.126 -5.568 -1.571 1.00 61.14 C ATOM 786 CE1 TYR A 51 -11.729 -7.706 0.116 1.00 43.24 C ATOM 787 CE2 TYR A 51 -12.449 -6.845 -1.991 1.00 3.43 C ATOM 788 CZ TYR A 51 -12.245 -7.909 -1.140 1.00 41.54 C ATOM 789 OH TYR A 51 -12.549 -9.187 -1.548 1.00 34.34 O ATOM 0 H TYR A 51 -10.215 -1.789 0.960 1.00 53.35 H new ATOM 0 HA TYR A 51 -9.501 -4.532 1.245 1.00 64.42 H new ATOM 0 HB2 TYR A 51 -11.820 -3.719 1.061 1.00 1.42 H new ATOM 0 HB3 TYR A 51 -11.521 -3.235 -0.597 1.00 1.42 H new ATOM 0 HD1 TYR A 51 -11.018 -6.286 1.521 1.00 72.25 H new ATOM 0 HD2 TYR A 51 -12.282 -4.732 -2.237 1.00 61.14 H new ATOM 0 HE1 TYR A 51 -11.569 -8.545 0.777 1.00 43.24 H new ATOM 0 HE2 TYR A 51 -12.858 -7.007 -2.978 1.00 3.43 H new ATOM 0 HH TYR A 51 -12.906 -9.163 -2.460 1.00 34.34 H new ATOM 799 N ASP A 52 -8.622 -2.999 -1.461 1.00 53.32 N ATOM 800 CA ASP A 52 -7.695 -3.159 -2.612 1.00 24.13 C ATOM 801 C ASP A 52 -6.342 -3.731 -2.119 1.00 1.11 C ATOM 802 O ASP A 52 -5.848 -4.708 -2.660 1.00 52.43 O ATOM 803 CB ASP A 52 -7.485 -1.836 -3.374 1.00 62.01 C ATOM 804 CG ASP A 52 -8.714 -1.368 -4.125 1.00 32.25 C ATOM 805 OD1 ASP A 52 -9.761 -1.165 -3.502 1.00 71.32 O ATOM 806 OD2 ASP A 52 -8.651 -1.206 -5.376 1.00 0.01 O ATOM 0 H ASP A 52 -8.989 -2.059 -1.310 1.00 53.32 H new ATOM 0 HA ASP A 52 -8.148 -3.859 -3.314 1.00 24.13 H new ATOM 0 HB2 ASP A 52 -7.185 -1.063 -2.667 1.00 62.01 H new ATOM 0 HB3 ASP A 52 -6.663 -1.959 -4.079 1.00 62.01 H new ATOM 811 N CYS A 53 -5.829 -3.152 -1.045 1.00 22.51 N ATOM 812 CA CYS A 53 -4.563 -3.664 -0.418 1.00 21.24 C ATOM 813 C CYS A 53 -4.733 -5.160 0.047 1.00 32.54 C ATOM 814 O CYS A 53 -3.854 -6.056 -0.194 1.00 14.04 O ATOM 815 CB CYS A 53 -4.178 -2.763 0.782 1.00 71.43 C ATOM 816 SG CYS A 53 -2.639 -3.237 1.652 1.00 13.43 S ATOM 0 H CYS A 53 -6.239 -2.343 -0.578 1.00 22.51 H new ATOM 0 HA CYS A 53 -3.765 -3.633 -1.160 1.00 21.24 H new ATOM 0 HB2 CYS A 53 -4.074 -1.738 0.427 1.00 71.43 H new ATOM 0 HB3 CYS A 53 -4.999 -2.771 1.499 1.00 71.43 H new ATOM 821 N GLN A 54 -5.854 -5.346 0.756 1.00 63.53 N ATOM 822 CA GLN A 54 -6.306 -6.634 1.311 1.00 71.12 C ATOM 823 C GLN A 54 -6.491 -7.726 0.234 1.00 1.02 C ATOM 824 O GLN A 54 -5.908 -8.801 0.297 1.00 63.12 O ATOM 825 CB GLN A 54 -7.591 -6.443 2.111 1.00 24.31 C ATOM 826 CG GLN A 54 -8.160 -7.719 2.721 1.00 13.30 C ATOM 827 CD GLN A 54 -9.459 -7.473 3.471 1.00 5.02 C ATOM 828 OE1 GLN A 54 -10.324 -8.341 3.550 1.00 61.11 O ATOM 829 NE2 GLN A 54 -9.614 -6.291 4.008 1.00 41.24 N ATOM 0 H GLN A 54 -6.494 -4.581 0.967 1.00 63.53 H new ATOM 0 HA GLN A 54 -5.516 -6.987 1.974 1.00 71.12 H new ATOM 0 HB2 GLN A 54 -7.401 -5.728 2.911 1.00 24.31 H new ATOM 0 HB3 GLN A 54 -8.345 -6.000 1.460 1.00 24.31 H new ATOM 0 HG2 GLN A 54 -8.332 -8.451 1.932 1.00 13.30 H new ATOM 0 HG3 GLN A 54 -7.427 -8.151 3.402 1.00 13.30 H new ATOM 0 HE21 GLN A 54 -8.876 -5.592 3.924 1.00 41.24 H new ATOM 0 HE22 GLN A 54 -10.473 -6.068 4.511 1.00 41.24 H new ATOM 838 N ARG A 55 -7.269 -7.389 -0.767 1.00 64.23 N ATOM 839 CA ARG A 55 -7.613 -8.264 -1.874 1.00 13.31 C ATOM 840 C ARG A 55 -6.366 -8.547 -2.650 1.00 64.45 C ATOM 841 O ARG A 55 -6.137 -9.725 -2.936 1.00 70.20 O ATOM 842 CB ARG A 55 -8.672 -7.596 -2.764 1.00 2.53 C ATOM 843 CG ARG A 55 -9.108 -8.388 -3.983 1.00 31.03 C ATOM 844 CD ARG A 55 -10.129 -7.595 -4.776 1.00 24.42 C ATOM 845 NE ARG A 55 -10.567 -8.272 -6.003 1.00 73.00 N ATOM 846 CZ ARG A 55 -11.447 -7.755 -6.879 1.00 63.13 C ATOM 847 NH1 ARG A 55 -11.988 -6.555 -6.660 1.00 42.04 N ATOM 848 NH2 ARG A 55 -11.763 -8.421 -7.978 1.00 33.44 N ATOM 0 H ARG A 55 -7.698 -6.466 -0.840 1.00 64.23 H new ATOM 0 HA ARG A 55 -8.033 -9.199 -1.504 1.00 13.31 H new ATOM 0 HB2 ARG A 55 -9.552 -7.389 -2.155 1.00 2.53 H new ATOM 0 HB3 ARG A 55 -8.283 -6.635 -3.099 1.00 2.53 H new ATOM 0 HG2 ARG A 55 -8.244 -8.614 -4.609 1.00 31.03 H new ATOM 0 HG3 ARG A 55 -9.536 -9.342 -3.674 1.00 31.03 H new ATOM 0 HD2 ARG A 55 -10.998 -7.402 -4.146 1.00 24.42 H new ATOM 0 HD3 ARG A 55 -9.703 -6.626 -5.037 1.00 24.42 H new ATOM 0 HE ARG A 55 -10.179 -9.194 -6.204 1.00 73.00 H new ATOM 0 HH11 ARG A 55 -11.735 -6.026 -5.826 1.00 42.04 H new ATOM 0 HH12 ARG A 55 -12.655 -6.167 -7.327 1.00 42.04 H new ATOM 0 HH21 ARG A 55 -11.339 -9.330 -8.163 1.00 33.44 H new ATOM 0 HH22 ARG A 55 -12.431 -8.025 -8.640 1.00 33.44 H new ATOM 862 N THR A 56 -5.523 -7.607 -3.002 1.00 51.44 N ATOM 863 CA THR A 56 -4.418 -7.989 -3.790 1.00 42.41 C ATOM 864 C THR A 56 -3.288 -8.627 -2.980 1.00 11.35 C ATOM 865 O THR A 56 -2.749 -9.652 -3.415 1.00 3.14 O ATOM 866 CB THR A 56 -3.887 -6.853 -4.749 1.00 60.32 C ATOM 867 OG1 THR A 56 -2.869 -7.362 -5.625 1.00 50.03 O ATOM 868 CG2 THR A 56 -3.294 -5.696 -3.975 1.00 55.34 C ATOM 0 H THR A 56 -5.588 -6.618 -2.760 1.00 51.44 H new ATOM 0 HA THR A 56 -4.813 -8.767 -4.443 1.00 42.41 H new ATOM 0 HB THR A 56 -4.747 -6.505 -5.322 1.00 60.32 H new ATOM 0 HG1 THR A 56 -2.554 -6.644 -6.212 1.00 50.03 H new ATOM 0 HG21 THR A 56 -2.940 -4.936 -4.671 1.00 55.34 H new ATOM 0 HG22 THR A 56 -4.055 -5.266 -3.324 1.00 55.34 H new ATOM 0 HG23 THR A 56 -2.459 -6.052 -3.371 1.00 55.34 H new ATOM 876 N CYS A 57 -2.917 -8.120 -1.806 1.00 53.31 N ATOM 877 CA CYS A 57 -1.725 -8.604 -1.162 1.00 51.24 C ATOM 878 C CYS A 57 -1.936 -9.648 -0.047 1.00 40.31 C ATOM 879 O CYS A 57 -1.021 -10.417 0.305 1.00 3.32 O ATOM 880 CB CYS A 57 -0.855 -7.455 -0.719 1.00 32.10 C ATOM 881 SG CYS A 57 0.863 -7.924 -0.507 1.00 1.13 S ATOM 0 H CYS A 57 -3.420 -7.391 -1.300 1.00 53.31 H new ATOM 0 HA CYS A 57 -1.201 -9.173 -1.930 1.00 51.24 H new ATOM 0 HB2 CYS A 57 -0.920 -6.652 -1.454 1.00 32.10 H new ATOM 0 HB3 CYS A 57 -1.237 -7.058 0.221 1.00 32.10 H new ATOM 886 N LEU A 58 -3.144 -9.722 0.464 1.00 10.10 N ATOM 887 CA LEU A 58 -3.408 -10.532 1.649 1.00 42.00 C ATOM 888 C LEU A 58 -4.041 -11.858 1.279 1.00 14.00 C ATOM 889 O LEU A 58 -3.856 -12.846 1.992 1.00 22.24 O ATOM 890 CB LEU A 58 -4.256 -9.678 2.669 1.00 22.34 C ATOM 891 CG LEU A 58 -4.591 -10.224 4.088 1.00 24.44 C ATOM 892 CD1 LEU A 58 -5.637 -11.329 4.069 1.00 14.20 C ATOM 893 CD2 LEU A 58 -3.330 -10.673 4.814 1.00 42.43 C ATOM 0 H LEU A 58 -3.959 -9.238 0.087 1.00 10.10 H new ATOM 0 HA LEU A 58 -2.474 -10.799 2.143 1.00 42.00 H new ATOM 0 HB2 LEU A 58 -3.732 -8.732 2.806 1.00 22.34 H new ATOM 0 HB3 LEU A 58 -5.204 -9.449 2.183 1.00 22.34 H new ATOM 0 HG LEU A 58 -5.031 -9.395 4.641 1.00 24.44 H new ATOM 0 HD11 LEU A 58 -5.827 -11.668 5.087 1.00 14.20 H new ATOM 0 HD12 LEU A 58 -6.561 -10.948 3.635 1.00 14.20 H new ATOM 0 HD13 LEU A 58 -5.273 -12.164 3.471 1.00 14.20 H new ATOM 0 HD21 LEU A 58 -3.594 -11.050 5.802 1.00 42.43 H new ATOM 0 HD22 LEU A 58 -2.843 -11.463 4.243 1.00 42.43 H new ATOM 0 HD23 LEU A 58 -2.649 -9.828 4.918 1.00 42.43 H new ATOM 905 N TYR A 59 -4.706 -11.927 0.155 1.00 0.41 N ATOM 906 CA TYR A 59 -5.223 -13.203 -0.289 1.00 52.20 C ATOM 907 C TYR A 59 -4.142 -13.957 -1.042 1.00 62.41 C ATOM 908 O TYR A 59 -3.963 -13.793 -2.255 1.00 61.34 O ATOM 909 CB TYR A 59 -6.530 -13.078 -1.081 1.00 1.02 C ATOM 910 CG TYR A 59 -7.678 -12.571 -0.235 1.00 11.32 C ATOM 911 CD1 TYR A 59 -8.178 -13.348 0.800 1.00 71.33 C ATOM 912 CD2 TYR A 59 -8.259 -11.334 -0.463 1.00 12.41 C ATOM 913 CE1 TYR A 59 -9.217 -12.913 1.585 1.00 43.25 C ATOM 914 CE2 TYR A 59 -9.307 -10.887 0.322 1.00 63.23 C ATOM 915 CZ TYR A 59 -9.779 -11.685 1.346 1.00 54.12 C ATOM 916 OH TYR A 59 -10.813 -11.252 2.138 1.00 10.13 O ATOM 0 H TYR A 59 -4.901 -11.137 -0.460 1.00 0.41 H new ATOM 0 HA TYR A 59 -5.494 -13.786 0.592 1.00 52.20 H new ATOM 0 HB2 TYR A 59 -6.377 -12.402 -1.922 1.00 1.02 H new ATOM 0 HB3 TYR A 59 -6.792 -14.051 -1.497 1.00 1.02 H new ATOM 0 HD1 TYR A 59 -7.740 -14.316 0.992 1.00 71.33 H new ATOM 0 HD2 TYR A 59 -7.889 -10.711 -1.264 1.00 12.41 H new ATOM 0 HE1 TYR A 59 -9.590 -13.534 2.386 1.00 43.25 H new ATOM 0 HE2 TYR A 59 -9.753 -9.921 0.135 1.00 63.23 H new ATOM 0 HH TYR A 59 -10.588 -10.379 2.522 1.00 10.13 H new ATOM 926 N THR A 60 -3.365 -14.684 -0.287 1.00 31.23 N ATOM 927 CA THR A 60 -2.174 -15.315 -0.738 1.00 1.13 C ATOM 928 C THR A 60 -2.501 -16.726 -1.279 1.00 12.41 C ATOM 929 O THR A 60 -2.403 -16.932 -2.512 1.00 52.14 O ATOM 930 CB THR A 60 -1.119 -15.318 0.446 1.00 73.43 C ATOM 931 OG1 THR A 60 0.064 -16.033 0.132 1.00 44.12 O ATOM 932 CG2 THR A 60 -1.709 -15.835 1.759 1.00 61.44 C ATOM 933 OXT THR A 60 -2.957 -17.603 -0.500 1.00 0.00 O ATOM 0 H THR A 60 -3.561 -14.855 0.699 1.00 31.23 H new ATOM 0 HA THR A 60 -1.727 -14.768 -1.568 1.00 1.13 H new ATOM 0 HB THR A 60 -0.849 -14.271 0.583 1.00 73.43 H new ATOM 0 HG1 THR A 60 0.678 -16.001 0.895 1.00 44.12 H new ATOM 0 HG21 THR A 60 -0.943 -15.815 2.535 1.00 61.44 H new ATOM 0 HG22 THR A 60 -2.544 -15.201 2.057 1.00 61.44 H new ATOM 0 HG23 THR A 60 -2.061 -16.858 1.622 1.00 61.44 H new