USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 618 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 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 68 LYS NZ :NH3+ -131:sc= 0.667 (180deg=-0.322) USER MOD Set 1.3: A 70 TYR OH : rot 30:sc= 0.535 USER MOD Set 2.1: A 53 CYS SG : rot 60:sc= -1.45 USER MOD Set 2.2: A 57 CYS SG : rot 180:sc= -0.299 USER MOD Set 3.1: A 34 LYS NZ :NH3+ -177:sc= 0.673 (180deg=0.237) USER MOD Set 3.2: A 41 THR OG1 : rot 3:sc= 0.743! USER MOD Set 4.1: A 12 CYS SG : rot 171:sc= -3.17! USER MOD Set 4.2: A 17 CYS SG : rot 153:sc= -0.128 USER MOD Single : A 6 LYS NZ :NH3+ -125:sc= 0.684 (180deg=0) USER MOD Single : A 10 SER OG : rot 142:sc= 0.929 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.108 (180deg=-0.543) USER MOD Single : A 24 LYS NZ :NH3+ -169:sc= -0.0291 (180deg=-0.232) USER MOD Single : A 27 HIS : no HD1:sc= -0.0786 K(o=-0.079,f=-0.61) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -9.92! C(o=-9.9!,f=-8.8!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0534 USER MOD Single : A 64 MET CE :methyl 143:sc= -1.04 (180deg=-2.06) USER MOD Single : A 72 ASN : amide:sc= -1.46 K(o=-1.5,f=-3!) USER MOD Single : A 74 THR OG1 : rot 180:sc= -2.87! USER MOD Single : A 77 GLN : amide:sc= -5.87! C(o=-5.9!,f=-1.6!) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot -130:sc= -3.81! USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 11.599 -5.217 -0.140 1.00 1.95 N ATOM 80 CA LYS A 6 10.536 -4.940 -1.126 1.00 1.86 C ATOM 81 C LYS A 6 9.351 -5.886 -0.971 1.00 1.59 C ATOM 82 O LYS A 6 8.969 -6.603 -1.897 1.00 2.36 O ATOM 83 CB LYS A 6 11.061 -4.947 -2.571 1.00 2.32 C ATOM 84 CG LYS A 6 11.922 -6.143 -2.931 1.00 2.95 C ATOM 85 CD LYS A 6 13.400 -5.862 -2.702 1.00 3.15 C ATOM 86 CE LYS A 6 13.873 -4.689 -3.546 1.00 3.81 C ATOM 87 NZ LYS A 6 15.307 -4.381 -3.320 1.00 4.58 N ATOM 0 HA LYS A 6 10.183 -3.931 -0.915 1.00 1.86 H new ATOM 0 HB2 LYS A 6 10.210 -4.912 -3.252 1.00 2.32 H new ATOM 0 HB3 LYS A 6 11.639 -4.038 -2.737 1.00 2.32 H new ATOM 0 HG2 LYS A 6 11.618 -7.003 -2.334 1.00 2.95 H new ATOM 0 HG3 LYS A 6 11.759 -6.407 -3.976 1.00 2.95 H new ATOM 0 HD2 LYS A 6 13.573 -5.648 -1.647 1.00 3.15 H new ATOM 0 HD3 LYS A 6 13.984 -6.749 -2.947 1.00 3.15 H new ATOM 0 HE2 LYS A 6 13.713 -4.914 -4.600 1.00 3.81 H new ATOM 0 HE3 LYS A 6 13.273 -3.810 -3.313 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 15.409 -3.382 -3.049 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 15.676 -4.986 -2.559 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 15.842 -4.559 -4.194 1.00 4.58 H new ATOM 101 N TYR A 7 8.806 -5.874 0.233 1.00 0.92 N ATOM 102 CA TYR A 7 7.643 -6.658 0.600 1.00 0.79 C ATOM 103 C TYR A 7 6.529 -6.555 -0.434 1.00 0.68 C ATOM 104 O TYR A 7 6.108 -5.454 -0.797 1.00 0.66 O ATOM 105 CB TYR A 7 7.132 -6.143 1.929 1.00 0.97 C ATOM 106 CG TYR A 7 8.250 -5.883 2.865 1.00 1.07 C ATOM 107 CD1 TYR A 7 8.985 -6.923 3.374 1.00 1.30 C ATOM 108 CD2 TYR A 7 8.596 -4.593 3.200 1.00 1.17 C ATOM 109 CE1 TYR A 7 10.040 -6.695 4.203 1.00 1.48 C ATOM 110 CE2 TYR A 7 9.648 -4.338 4.030 1.00 1.31 C ATOM 111 CZ TYR A 7 10.381 -5.397 4.537 1.00 1.41 C ATOM 112 OH TYR A 7 11.437 -5.157 5.381 1.00 1.64 O ATOM 0 H TYR A 7 9.169 -5.306 0.998 1.00 0.92 H new ATOM 0 HA TYR A 7 7.937 -7.706 0.660 1.00 0.79 H new ATOM 0 HB2 TYR A 7 6.563 -5.226 1.773 1.00 0.97 H new ATOM 0 HB3 TYR A 7 6.449 -6.871 2.367 1.00 0.97 H new ATOM 0 HD1 TYR A 7 8.723 -7.938 3.113 1.00 1.30 H new ATOM 0 HD2 TYR A 7 8.025 -3.769 2.799 1.00 1.17 H new ATOM 0 HE1 TYR A 7 10.608 -7.524 4.598 1.00 1.48 H new ATOM 0 HE2 TYR A 7 9.906 -3.322 4.289 1.00 1.31 H new ATOM 0 HH TYR A 7 11.540 -4.191 5.510 1.00 1.64 H new ATOM 122 N PRO A 8 6.052 -7.702 -0.929 1.00 0.74 N ATOM 123 CA PRO A 8 4.889 -7.764 -1.823 1.00 0.77 C ATOM 124 C PRO A 8 3.645 -7.146 -1.193 1.00 0.68 C ATOM 125 O PRO A 8 2.913 -7.806 -0.455 1.00 0.72 O ATOM 126 CB PRO A 8 4.689 -9.268 -2.028 1.00 0.94 C ATOM 127 CG PRO A 8 6.035 -9.853 -1.804 1.00 1.02 C ATOM 128 CD PRO A 8 6.638 -9.036 -0.701 1.00 0.93 C ATOM 0 HA PRO A 8 5.049 -7.208 -2.747 1.00 0.77 H new ATOM 0 HB2 PRO A 8 3.959 -9.671 -1.326 1.00 0.94 H new ATOM 0 HB3 PRO A 8 4.322 -9.487 -3.031 1.00 0.94 H new ATOM 0 HG2 PRO A 8 5.966 -10.904 -1.524 1.00 1.02 H new ATOM 0 HG3 PRO A 8 6.642 -9.803 -2.708 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.379 -9.429 0.282 1.00 0.93 H new ATOM 0 HD3 PRO A 8 7.726 -9.016 -0.760 1.00 0.93 H new ATOM 136 N ILE A 9 3.415 -5.874 -1.478 1.00 0.68 N ATOM 137 CA ILE A 9 2.341 -5.132 -0.852 1.00 0.70 C ATOM 138 C ILE A 9 1.004 -5.387 -1.531 1.00 0.79 C ATOM 139 O ILE A 9 0.901 -5.397 -2.756 1.00 1.11 O ATOM 140 CB ILE A 9 2.656 -3.612 -0.800 1.00 0.84 C ATOM 141 CG1 ILE A 9 1.464 -2.761 -1.249 1.00 1.35 C ATOM 142 CG2 ILE A 9 3.886 -3.281 -1.630 1.00 1.32 C ATOM 143 CD1 ILE A 9 1.715 -1.275 -1.151 1.00 1.52 C ATOM 0 H ILE A 9 3.965 -5.333 -2.145 1.00 0.68 H new ATOM 0 HA ILE A 9 2.261 -5.494 0.173 1.00 0.70 H new ATOM 0 HB ILE A 9 2.861 -3.367 0.242 1.00 0.84 H new ATOM 0 HG12 ILE A 9 1.216 -3.012 -2.280 1.00 1.35 H new ATOM 0 HG13 ILE A 9 0.596 -3.016 -0.641 1.00 1.35 H new ATOM 0 HG21 ILE A 9 4.084 -2.210 -1.576 1.00 1.32 H new ATOM 0 HG22 ILE A 9 4.745 -3.829 -1.242 1.00 1.32 H new ATOM 0 HG23 ILE A 9 3.712 -3.566 -2.668 1.00 1.32 H new ATOM 0 HD11 ILE A 9 0.830 -0.734 -1.485 1.00 1.52 H new ATOM 0 HD12 ILE A 9 1.934 -1.010 -0.116 1.00 1.52 H new ATOM 0 HD13 ILE A 9 2.563 -1.007 -1.781 1.00 1.52 H new ATOM 155 N SER A 10 -0.013 -5.595 -0.708 1.00 0.68 N ATOM 156 CA SER A 10 -1.352 -5.902 -1.188 1.00 0.79 C ATOM 157 C SER A 10 -2.236 -4.662 -1.145 1.00 0.87 C ATOM 158 O SER A 10 -2.377 -4.026 -0.097 1.00 0.97 O ATOM 159 CB SER A 10 -1.949 -7.006 -0.333 1.00 0.85 C ATOM 160 OG SER A 10 -1.040 -8.079 -0.216 1.00 1.45 O ATOM 0 H SER A 10 0.066 -5.556 0.308 1.00 0.68 H new ATOM 0 HA SER A 10 -1.292 -6.237 -2.224 1.00 0.79 H new ATOM 0 HB2 SER A 10 -2.194 -6.618 0.656 1.00 0.85 H new ATOM 0 HB3 SER A 10 -2.881 -7.356 -0.777 1.00 0.85 H new ATOM 0 HG SER A 10 -1.081 -8.445 0.692 1.00 1.45 H new ATOM 166 N VAL A 11 -2.813 -4.313 -2.288 1.00 1.02 N ATOM 167 CA VAL A 11 -3.600 -3.089 -2.406 1.00 1.21 C ATOM 168 C VAL A 11 -5.079 -3.359 -2.739 1.00 1.30 C ATOM 169 O VAL A 11 -5.388 -4.070 -3.699 1.00 1.56 O ATOM 170 CB VAL A 11 -2.987 -2.131 -3.452 1.00 1.57 C ATOM 171 CG1 VAL A 11 -1.530 -1.876 -3.126 1.00 2.21 C ATOM 172 CG2 VAL A 11 -3.108 -2.683 -4.867 1.00 1.75 C ATOM 0 H VAL A 11 -2.752 -4.859 -3.147 1.00 1.02 H new ATOM 0 HA VAL A 11 -3.570 -2.614 -1.426 1.00 1.21 H new ATOM 0 HB VAL A 11 -3.545 -1.196 -3.410 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -1.104 -1.200 -3.867 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -1.452 -1.425 -2.137 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -0.984 -2.819 -3.139 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -2.665 -1.979 -5.571 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -2.586 -3.638 -4.931 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -4.160 -2.828 -5.112 1.00 1.75 H new ATOM 182 N CYS A 12 -5.987 -2.836 -1.918 1.00 1.34 N ATOM 183 CA CYS A 12 -7.420 -2.950 -2.200 1.00 1.64 C ATOM 184 C CYS A 12 -7.828 -2.143 -3.428 1.00 1.93 C ATOM 185 O CYS A 12 -7.685 -0.921 -3.461 1.00 2.04 O ATOM 186 CB CYS A 12 -8.238 -2.448 -1.008 1.00 1.81 C ATOM 187 SG CYS A 12 -10.011 -2.277 -1.353 1.00 2.24 S ATOM 0 H CYS A 12 -5.761 -2.333 -1.060 1.00 1.34 H new ATOM 0 HA CYS A 12 -7.619 -4.005 -2.388 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -8.105 -3.136 -0.173 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -7.845 -1.482 -0.691 1.00 1.81 H new ATOM 0 HG CYS A 12 -10.648 -2.039 -0.245 1.00 2.24 H new ATOM 192 N MET A 13 -8.314 -2.841 -4.444 1.00 2.37 N ATOM 193 CA MET A 13 -9.011 -2.208 -5.551 1.00 2.90 C ATOM 194 C MET A 13 -10.346 -2.918 -5.790 1.00 3.31 C ATOM 195 O MET A 13 -10.886 -2.894 -6.898 1.00 3.89 O ATOM 196 CB MET A 13 -8.142 -2.221 -6.812 1.00 3.36 C ATOM 197 CG MET A 13 -8.547 -1.179 -7.843 1.00 3.78 C ATOM 198 SD MET A 13 -7.442 -1.148 -9.268 1.00 4.53 S ATOM 199 CE MET A 13 -8.095 0.259 -10.165 1.00 5.12 C ATOM 0 H MET A 13 -8.237 -3.855 -4.523 1.00 2.37 H new ATOM 0 HA MET A 13 -9.212 -1.166 -5.301 1.00 2.90 H new ATOM 0 HB2 MET A 13 -7.103 -2.054 -6.528 1.00 3.36 H new ATOM 0 HB3 MET A 13 -8.193 -3.210 -7.268 1.00 3.36 H new ATOM 0 HG2 MET A 13 -9.563 -1.383 -8.180 1.00 3.78 H new ATOM 0 HG3 MET A 13 -8.558 -0.195 -7.375 1.00 3.78 H new ATOM 0 HE1 MET A 13 -7.516 0.410 -11.076 1.00 5.12 H new ATOM 0 HE2 MET A 13 -9.137 0.073 -10.424 1.00 5.12 H new ATOM 0 HE3 MET A 13 -8.029 1.151 -9.541 1.00 5.12 H new ATOM 209 N GLY A 14 -10.860 -3.578 -4.750 1.00 3.15 N ATOM 210 CA GLY A 14 -11.969 -4.505 -4.937 1.00 3.68 C ATOM 211 C GLY A 14 -13.281 -3.851 -5.342 1.00 3.86 C ATOM 212 O GLY A 14 -13.396 -2.629 -5.375 1.00 3.63 O ATOM 0 H GLY A 14 -10.531 -3.489 -3.789 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -11.691 -5.234 -5.699 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -12.124 -5.056 -4.010 1.00 3.68 H new ATOM 216 N THR A 15 -14.290 -4.684 -5.590 1.00 4.43 N ATOM 217 CA THR A 15 -15.586 -4.220 -6.077 1.00 4.67 C ATOM 218 C THR A 15 -16.329 -3.387 -5.031 1.00 4.26 C ATOM 219 O THR A 15 -16.857 -2.316 -5.332 1.00 4.19 O ATOM 220 CB THR A 15 -16.469 -5.410 -6.537 1.00 5.44 C ATOM 221 OG1 THR A 15 -17.793 -4.963 -6.856 1.00 5.88 O ATOM 222 CG2 THR A 15 -16.541 -6.499 -5.473 1.00 5.97 C ATOM 0 H THR A 15 -14.232 -5.694 -5.460 1.00 4.43 H new ATOM 0 HA THR A 15 -15.387 -3.577 -6.935 1.00 4.67 H new ATOM 0 HB THR A 15 -16.005 -5.831 -7.429 1.00 5.44 H new ATOM 0 HG1 THR A 15 -18.335 -5.726 -7.146 1.00 5.88 H new ATOM 0 HG21 THR A 15 -17.168 -7.316 -5.830 1.00 5.97 H new ATOM 0 HG22 THR A 15 -15.538 -6.874 -5.268 1.00 5.97 H new ATOM 0 HG23 THR A 15 -16.968 -6.087 -4.559 1.00 5.97 H new ATOM 230 N ALA A 16 -16.343 -3.869 -3.798 1.00 4.19 N ATOM 231 CA ALA A 16 -17.067 -3.207 -2.727 1.00 4.01 C ATOM 232 C ALA A 16 -16.391 -1.898 -2.373 1.00 3.32 C ATOM 233 O ALA A 16 -17.018 -0.836 -2.346 1.00 3.20 O ATOM 234 CB ALA A 16 -17.160 -4.111 -1.507 1.00 4.41 C ATOM 0 H ALA A 16 -15.858 -4.721 -3.515 1.00 4.19 H new ATOM 0 HA ALA A 16 -18.080 -2.994 -3.069 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -17.706 -3.598 -0.715 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -17.684 -5.029 -1.773 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -16.157 -4.355 -1.157 1.00 4.41 H new ATOM 240 N CYS A 17 -15.104 -1.999 -2.111 1.00 2.98 N ATOM 241 CA CYS A 17 -14.296 -0.879 -1.679 1.00 2.50 C ATOM 242 C CYS A 17 -14.210 0.217 -2.752 1.00 2.22 C ATOM 243 O CYS A 17 -14.157 1.405 -2.428 1.00 2.18 O ATOM 244 CB CYS A 17 -12.911 -1.397 -1.314 1.00 2.33 C ATOM 245 SG CYS A 17 -12.965 -2.516 0.113 1.00 2.81 S ATOM 0 H CYS A 17 -14.584 -2.873 -2.193 1.00 2.98 H new ATOM 0 HA CYS A 17 -14.764 -0.419 -0.809 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -12.481 -1.919 -2.169 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -12.255 -0.555 -1.091 1.00 2.33 H new ATOM 0 HG CYS A 17 -11.974 -3.354 0.045 1.00 2.81 H new ATOM 250 N PHE A 18 -14.210 -0.176 -4.027 1.00 2.35 N ATOM 251 CA PHE A 18 -14.095 0.781 -5.133 1.00 2.43 C ATOM 252 C PHE A 18 -15.255 1.779 -5.118 1.00 2.49 C ATOM 253 O PHE A 18 -15.091 2.947 -5.472 1.00 2.58 O ATOM 254 CB PHE A 18 -14.060 0.047 -6.476 1.00 2.91 C ATOM 255 CG PHE A 18 -13.657 0.914 -7.636 1.00 3.20 C ATOM 256 CD1 PHE A 18 -12.321 1.098 -7.954 1.00 3.33 C ATOM 257 CD2 PHE A 18 -14.619 1.547 -8.406 1.00 3.57 C ATOM 258 CE1 PHE A 18 -11.954 1.896 -9.020 1.00 3.84 C ATOM 259 CE2 PHE A 18 -14.256 2.347 -9.471 1.00 4.04 C ATOM 260 CZ PHE A 18 -12.903 2.511 -9.778 1.00 4.18 C ATOM 0 H PHE A 18 -14.288 -1.150 -4.321 1.00 2.35 H new ATOM 0 HA PHE A 18 -13.163 1.331 -5.003 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -13.366 -0.790 -6.403 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -15.046 -0.373 -6.675 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -11.559 0.613 -7.362 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -15.665 1.413 -8.171 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -10.908 2.033 -9.253 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -15.012 2.842 -10.062 1.00 4.04 H new ATOM 0 HZ PHE A 18 -12.610 3.125 -10.616 1.00 4.18 H new ATOM 270 N VAL A 19 -16.417 1.316 -4.673 1.00 2.63 N ATOM 271 CA VAL A 19 -17.607 2.159 -4.596 1.00 2.75 C ATOM 272 C VAL A 19 -17.464 3.157 -3.446 1.00 2.50 C ATOM 273 O VAL A 19 -18.058 4.237 -3.452 1.00 2.61 O ATOM 274 CB VAL A 19 -18.886 1.313 -4.401 1.00 3.19 C ATOM 275 CG1 VAL A 19 -20.129 2.189 -4.431 1.00 3.59 C ATOM 276 CG2 VAL A 19 -18.975 0.226 -5.460 1.00 3.65 C ATOM 0 H VAL A 19 -16.562 0.357 -4.358 1.00 2.63 H new ATOM 0 HA VAL A 19 -17.699 2.698 -5.539 1.00 2.75 H new ATOM 0 HB VAL A 19 -18.830 0.838 -3.421 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -21.015 1.569 -4.292 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -20.073 2.927 -3.631 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -20.191 2.700 -5.392 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -19.882 -0.359 -5.306 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -19.002 0.683 -6.449 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -18.105 -0.427 -5.385 1.00 3.65 H new ATOM 286 N LYS A 20 -16.631 2.797 -2.481 1.00 2.35 N ATOM 287 CA LYS A 20 -16.382 3.628 -1.310 1.00 2.40 C ATOM 288 C LYS A 20 -15.322 4.694 -1.637 1.00 2.13 C ATOM 289 O LYS A 20 -14.869 5.444 -0.771 1.00 2.30 O ATOM 290 CB LYS A 20 -15.910 2.707 -0.171 1.00 2.62 C ATOM 291 CG LYS A 20 -15.509 3.405 1.116 1.00 3.06 C ATOM 292 CD LYS A 20 -16.706 3.960 1.863 1.00 3.55 C ATOM 293 CE LYS A 20 -16.278 4.596 3.174 1.00 4.20 C ATOM 294 NZ LYS A 20 -15.522 3.642 4.028 1.00 4.79 N ATOM 0 H LYS A 20 -16.108 1.921 -2.487 1.00 2.35 H new ATOM 0 HA LYS A 20 -17.289 4.151 -1.007 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -16.708 2.000 0.054 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -15.060 2.125 -0.527 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -14.976 2.703 1.757 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -14.817 4.216 0.887 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -17.215 4.699 1.245 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -17.421 3.161 2.058 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -15.660 5.470 2.969 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -17.158 4.947 3.712 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -15.496 3.996 5.005 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -15.989 2.713 4.009 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -14.551 3.548 3.668 1.00 4.79 H new ATOM 308 N GLY A 21 -14.963 4.781 -2.914 1.00 1.87 N ATOM 309 CA GLY A 21 -14.028 5.794 -3.356 1.00 1.72 C ATOM 310 C GLY A 21 -12.589 5.368 -3.160 1.00 1.41 C ATOM 311 O GLY A 21 -11.693 6.209 -3.031 1.00 1.40 O ATOM 0 H GLY A 21 -15.305 4.165 -3.651 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -14.201 6.010 -4.410 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -14.210 6.718 -2.807 1.00 1.72 H new ATOM 315 N ALA A 22 -12.351 4.061 -3.199 1.00 1.30 N ATOM 316 CA ALA A 22 -11.048 3.520 -2.845 1.00 1.24 C ATOM 317 C ALA A 22 -10.017 3.836 -3.910 1.00 1.03 C ATOM 318 O ALA A 22 -8.824 3.907 -3.627 1.00 1.06 O ATOM 319 CB ALA A 22 -11.130 2.018 -2.625 1.00 1.46 C ATOM 0 H ALA A 22 -13.041 3.361 -3.471 1.00 1.30 H new ATOM 0 HA ALA A 22 -10.735 3.993 -1.914 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -10.144 1.635 -2.361 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -11.830 1.806 -1.817 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -11.475 1.535 -3.539 1.00 1.46 H new ATOM 325 N ASP A 23 -10.481 4.098 -5.116 1.00 1.00 N ATOM 326 CA ASP A 23 -9.580 4.429 -6.205 1.00 1.04 C ATOM 327 C ASP A 23 -8.726 5.631 -5.834 1.00 0.84 C ATOM 328 O ASP A 23 -7.500 5.554 -5.841 1.00 0.78 O ATOM 329 CB ASP A 23 -10.368 4.723 -7.483 1.00 1.37 C ATOM 330 CG ASP A 23 -9.505 5.352 -8.560 1.00 1.81 C ATOM 331 OD1 ASP A 23 -8.766 4.617 -9.242 1.00 2.42 O ATOM 332 OD2 ASP A 23 -9.569 6.587 -8.733 1.00 2.00 O ATOM 0 H ASP A 23 -11.470 4.089 -5.367 1.00 1.00 H new ATOM 0 HA ASP A 23 -8.929 3.573 -6.385 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -10.800 3.797 -7.862 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -11.198 5.390 -7.250 1.00 1.37 H new ATOM 337 N LYS A 24 -9.366 6.709 -5.419 1.00 0.83 N ATOM 338 CA LYS A 24 -8.647 7.950 -5.193 1.00 0.85 C ATOM 339 C LYS A 24 -7.679 7.811 -4.036 1.00 0.81 C ATOM 340 O LYS A 24 -6.561 8.319 -4.093 1.00 0.83 O ATOM 341 CB LYS A 24 -9.606 9.119 -4.948 1.00 1.04 C ATOM 342 CG LYS A 24 -10.311 9.614 -6.203 1.00 1.35 C ATOM 343 CD LYS A 24 -11.354 8.626 -6.697 1.00 1.89 C ATOM 344 CE LYS A 24 -11.963 9.070 -8.016 1.00 2.46 C ATOM 345 NZ LYS A 24 -12.510 10.449 -7.938 1.00 3.03 N ATOM 0 H LYS A 24 -10.368 6.752 -5.234 1.00 0.83 H new ATOM 0 HA LYS A 24 -8.079 8.166 -6.098 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -10.356 8.814 -4.219 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -9.050 9.946 -4.506 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -10.788 10.572 -5.997 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -9.575 9.787 -6.988 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -10.897 7.644 -6.819 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -12.140 8.521 -5.949 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -11.206 9.024 -8.799 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -12.758 8.380 -8.299 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -13.077 10.646 -8.787 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -13.110 10.537 -7.093 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -11.727 11.130 -7.879 1.00 3.03 H new ATOM 359 N VAL A 25 -8.081 7.088 -3.005 1.00 0.87 N ATOM 360 CA VAL A 25 -7.243 6.934 -1.850 1.00 1.01 C ATOM 361 C VAL A 25 -6.032 6.085 -2.176 1.00 0.81 C ATOM 362 O VAL A 25 -4.910 6.428 -1.804 1.00 0.74 O ATOM 363 CB VAL A 25 -8.024 6.369 -0.661 1.00 1.39 C ATOM 364 CG1 VAL A 25 -8.820 7.471 0.023 1.00 2.26 C ATOM 365 CG2 VAL A 25 -8.953 5.244 -1.063 1.00 1.53 C ATOM 0 H VAL A 25 -8.978 6.605 -2.953 1.00 0.87 H new ATOM 0 HA VAL A 25 -6.889 7.923 -1.558 1.00 1.01 H new ATOM 0 HB VAL A 25 -7.290 5.959 0.033 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -9.370 7.053 0.866 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -8.139 8.243 0.381 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -9.522 7.907 -0.687 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -9.483 4.878 -0.184 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -9.673 5.611 -1.795 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -8.373 4.432 -1.501 1.00 1.53 H new ATOM 375 N VAL A 26 -6.245 4.987 -2.883 1.00 0.80 N ATOM 376 CA VAL A 26 -5.123 4.175 -3.314 1.00 0.81 C ATOM 377 C VAL A 26 -4.262 4.974 -4.285 1.00 0.67 C ATOM 378 O VAL A 26 -3.051 4.782 -4.359 1.00 0.70 O ATOM 379 CB VAL A 26 -5.527 2.820 -3.940 1.00 1.00 C ATOM 380 CG1 VAL A 26 -6.394 2.022 -2.980 1.00 1.57 C ATOM 381 CG2 VAL A 26 -6.216 3.010 -5.276 1.00 1.37 C ATOM 0 H VAL A 26 -7.163 4.644 -3.165 1.00 0.80 H new ATOM 0 HA VAL A 26 -4.557 3.925 -2.417 1.00 0.81 H new ATOM 0 HB VAL A 26 -4.616 2.251 -4.125 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -6.667 1.072 -3.440 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -5.840 1.834 -2.060 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -7.297 2.587 -2.750 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -6.486 2.038 -5.688 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -7.116 3.609 -5.139 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -5.542 3.520 -5.964 1.00 1.37 H new ATOM 391 N HIS A 27 -4.895 5.869 -5.050 1.00 0.63 N ATOM 392 CA HIS A 27 -4.157 6.746 -5.939 1.00 0.65 C ATOM 393 C HIS A 27 -3.188 7.589 -5.148 1.00 0.55 C ATOM 394 O HIS A 27 -2.021 7.728 -5.518 1.00 0.57 O ATOM 395 CB HIS A 27 -5.081 7.637 -6.772 1.00 0.78 C ATOM 396 CG HIS A 27 -4.319 8.461 -7.757 1.00 0.95 C ATOM 397 ND1 HIS A 27 -3.735 9.663 -7.434 1.00 1.01 N ATOM 398 CD2 HIS A 27 -3.975 8.209 -9.039 1.00 1.21 C ATOM 399 CE1 HIS A 27 -3.054 10.112 -8.466 1.00 1.24 C ATOM 400 NE2 HIS A 27 -3.184 9.250 -9.457 1.00 1.35 N ATOM 0 H HIS A 27 -5.907 5.998 -5.066 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.604 6.116 -6.636 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -5.805 7.016 -7.300 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -5.647 8.293 -6.110 1.00 0.78 H new ATOM 0 HD2 HIS A 27 -4.267 7.350 -9.625 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -2.485 11.030 -8.497 1.00 1.24 H new ATOM 0 HE2 HIS A 27 -2.765 9.342 -10.382 1.00 1.35 H new ATOM 409 N ALA A 28 -3.687 8.140 -4.055 1.00 0.52 N ATOM 410 CA ALA A 28 -2.867 8.927 -3.162 1.00 0.54 C ATOM 411 C ALA A 28 -1.694 8.085 -2.721 1.00 0.49 C ATOM 412 O ALA A 28 -0.563 8.536 -2.738 1.00 0.52 O ATOM 413 CB ALA A 28 -3.675 9.404 -1.964 1.00 0.65 C ATOM 0 H ALA A 28 -4.662 8.054 -3.767 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.505 9.814 -3.681 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -3.037 9.994 -1.306 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -4.508 10.018 -2.308 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -4.060 8.542 -1.419 1.00 0.65 H new ATOM 419 N PHE A 29 -1.991 6.831 -2.399 1.00 0.51 N ATOM 420 CA PHE A 29 -0.995 5.850 -1.990 1.00 0.59 C ATOM 421 C PHE A 29 0.086 5.707 -3.047 1.00 0.59 C ATOM 422 O PHE A 29 1.278 5.726 -2.745 1.00 0.66 O ATOM 423 CB PHE A 29 -1.681 4.506 -1.804 1.00 0.75 C ATOM 424 CG PHE A 29 -0.846 3.487 -1.101 1.00 0.91 C ATOM 425 CD1 PHE A 29 0.328 3.851 -0.467 1.00 1.05 C ATOM 426 CD2 PHE A 29 -1.234 2.161 -1.081 1.00 1.49 C ATOM 427 CE1 PHE A 29 1.101 2.914 0.172 1.00 1.40 C ATOM 428 CE2 PHE A 29 -0.466 1.216 -0.440 1.00 1.98 C ATOM 429 CZ PHE A 29 0.704 1.593 0.187 1.00 1.84 C ATOM 0 H PHE A 29 -2.942 6.463 -2.415 1.00 0.51 H new ATOM 0 HA PHE A 29 -0.534 6.182 -1.060 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -2.603 4.655 -1.242 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -1.964 4.116 -2.782 1.00 0.75 H new ATOM 0 HD1 PHE A 29 0.640 4.885 -0.475 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -2.148 1.864 -1.573 1.00 1.49 H new ATOM 0 HE1 PHE A 29 2.017 3.210 0.661 1.00 1.40 H new ATOM 0 HE2 PHE A 29 -0.778 0.182 -0.428 1.00 1.98 H new ATOM 0 HZ PHE A 29 1.309 0.853 0.690 1.00 1.84 H new ATOM 439 N LYS A 30 -0.352 5.535 -4.282 1.00 0.62 N ATOM 440 CA LYS A 30 0.566 5.412 -5.414 1.00 0.74 C ATOM 441 C LYS A 30 1.572 6.555 -5.413 1.00 0.68 C ATOM 442 O LYS A 30 2.778 6.351 -5.551 1.00 0.79 O ATOM 443 CB LYS A 30 -0.194 5.388 -6.743 1.00 0.88 C ATOM 444 CG LYS A 30 0.686 5.036 -7.932 1.00 1.49 C ATOM 445 CD LYS A 30 -0.052 5.193 -9.257 1.00 1.85 C ATOM 446 CE LYS A 30 -1.335 4.378 -9.298 1.00 2.43 C ATOM 447 NZ LYS A 30 -1.959 4.388 -10.648 1.00 2.85 N ATOM 0 H LYS A 30 -1.339 5.477 -4.532 1.00 0.62 H new ATOM 0 HA LYS A 30 1.100 4.468 -5.306 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -1.008 4.666 -6.675 1.00 0.88 H new ATOM 0 HB3 LYS A 30 -0.648 6.365 -6.912 1.00 0.88 H new ATOM 0 HG2 LYS A 30 1.569 5.675 -7.931 1.00 1.49 H new ATOM 0 HG3 LYS A 30 1.036 4.009 -7.832 1.00 1.49 H new ATOM 0 HD2 LYS A 30 -0.286 6.245 -9.418 1.00 1.85 H new ATOM 0 HD3 LYS A 30 0.600 4.883 -10.073 1.00 1.85 H new ATOM 0 HE2 LYS A 30 -1.121 3.350 -9.005 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -2.041 4.777 -8.569 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -2.831 3.821 -10.632 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 -2.187 5.366 -10.918 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 -1.296 3.984 -11.340 1.00 2.85 H new ATOM 461 N GLU A 31 1.057 7.745 -5.224 1.00 0.61 N ATOM 462 CA GLU A 31 1.879 8.952 -5.189 1.00 0.73 C ATOM 463 C GLU A 31 2.620 9.065 -3.869 1.00 0.72 C ATOM 464 O GLU A 31 3.715 9.619 -3.805 1.00 0.83 O ATOM 465 CB GLU A 31 1.008 10.187 -5.436 1.00 0.87 C ATOM 466 CG GLU A 31 0.307 10.170 -6.785 1.00 1.24 C ATOM 467 CD GLU A 31 1.274 10.286 -7.947 1.00 1.84 C ATOM 468 OE1 GLU A 31 1.849 9.251 -8.344 1.00 2.23 O ATOM 469 OE2 GLU A 31 1.464 11.407 -8.466 1.00 2.21 O ATOM 0 H GLU A 31 0.060 7.915 -5.089 1.00 0.61 H new ATOM 0 HA GLU A 31 2.624 8.889 -5.982 1.00 0.73 H new ATOM 0 HB2 GLU A 31 0.260 10.259 -4.647 1.00 0.87 H new ATOM 0 HB3 GLU A 31 1.629 11.080 -5.369 1.00 0.87 H new ATOM 0 HG2 GLU A 31 -0.263 9.246 -6.882 1.00 1.24 H new ATOM 0 HG3 GLU A 31 -0.408 10.992 -6.829 1.00 1.24 H new ATOM 476 N GLN A 32 2.007 8.532 -2.835 1.00 0.70 N ATOM 477 CA GLN A 32 2.584 8.464 -1.513 1.00 0.85 C ATOM 478 C GLN A 32 3.848 7.641 -1.515 1.00 0.92 C ATOM 479 O GLN A 32 4.715 7.843 -0.665 1.00 1.16 O ATOM 480 CB GLN A 32 1.572 7.896 -0.528 1.00 0.89 C ATOM 481 CG GLN A 32 0.565 8.919 -0.075 1.00 1.46 C ATOM 482 CD GLN A 32 1.244 10.032 0.651 1.00 1.62 C ATOM 483 OE1 GLN A 32 0.848 11.188 0.560 1.00 2.54 O ATOM 484 NE2 GLN A 32 2.269 9.675 1.393 1.00 1.18 N ATOM 0 H GLN A 32 1.073 8.125 -2.893 1.00 0.70 H new ATOM 0 HA GLN A 32 2.846 9.475 -1.200 1.00 0.85 H new ATOM 0 HB2 GLN A 32 1.050 7.059 -0.992 1.00 0.89 H new ATOM 0 HB3 GLN A 32 2.099 7.501 0.341 1.00 0.89 H new ATOM 0 HG2 GLN A 32 0.026 9.314 -0.936 1.00 1.46 H new ATOM 0 HG3 GLN A 32 -0.173 8.449 0.575 1.00 1.46 H new ATOM 0 HE21 GLN A 32 2.555 8.697 1.431 1.00 1.18 H new ATOM 0 HE22 GLN A 32 2.778 10.376 1.931 1.00 1.18 H new ATOM 493 N LEU A 33 3.933 6.695 -2.450 1.00 0.81 N ATOM 494 CA LEU A 33 5.155 5.979 -2.680 1.00 0.93 C ATOM 495 C LEU A 33 6.254 6.986 -2.844 1.00 1.07 C ATOM 496 O LEU A 33 7.239 6.965 -2.111 1.00 1.69 O ATOM 497 CB LEU A 33 5.039 5.142 -3.947 1.00 1.17 C ATOM 498 CG LEU A 33 5.948 3.933 -4.017 1.00 1.42 C ATOM 499 CD1 LEU A 33 7.427 4.309 -4.075 1.00 2.06 C ATOM 500 CD2 LEU A 33 5.679 3.050 -2.828 1.00 1.99 C ATOM 0 H LEU A 33 3.159 6.417 -3.054 1.00 0.81 H new ATOM 0 HA LEU A 33 5.364 5.313 -1.843 1.00 0.93 H new ATOM 0 HB2 LEU A 33 4.007 4.805 -4.045 1.00 1.17 H new ATOM 0 HB3 LEU A 33 5.248 5.782 -4.804 1.00 1.17 H new ATOM 0 HG LEU A 33 5.728 3.402 -4.943 1.00 1.42 H new ATOM 0 HD11 LEU A 33 8.031 3.403 -4.124 1.00 2.06 H new ATOM 0 HD12 LEU A 33 7.613 4.918 -4.960 1.00 2.06 H new ATOM 0 HD13 LEU A 33 7.694 4.875 -3.183 1.00 2.06 H new ATOM 0 HD21 LEU A 33 6.329 2.176 -2.869 1.00 1.99 H new ATOM 0 HD22 LEU A 33 5.875 3.605 -1.911 1.00 1.99 H new ATOM 0 HD23 LEU A 33 4.638 2.728 -2.842 1.00 1.99 H new ATOM 512 N LYS A 34 6.044 7.852 -3.851 1.00 0.94 N ATOM 513 CA LYS A 34 6.885 9.025 -4.161 1.00 1.45 C ATOM 514 C LYS A 34 8.323 8.656 -4.413 1.00 1.39 C ATOM 515 O LYS A 34 9.139 9.499 -4.794 1.00 1.76 O ATOM 516 CB LYS A 34 6.749 10.139 -3.099 1.00 2.17 C ATOM 517 CG LYS A 34 7.210 9.766 -1.688 1.00 2.88 C ATOM 518 CD LYS A 34 8.725 9.811 -1.533 1.00 3.44 C ATOM 519 CE LYS A 34 9.195 8.993 -0.335 1.00 3.73 C ATOM 520 NZ LYS A 34 10.673 9.042 -0.176 1.00 4.48 N ATOM 0 H LYS A 34 5.258 7.753 -4.494 1.00 0.94 H new ATOM 0 HA LYS A 34 6.504 9.434 -5.097 1.00 1.45 H new ATOM 0 HB2 LYS A 34 7.321 11.005 -3.432 1.00 2.17 H new ATOM 0 HB3 LYS A 34 5.704 10.446 -3.052 1.00 2.17 H new ATOM 0 HG2 LYS A 34 6.755 10.448 -0.970 1.00 2.88 H new ATOM 0 HG3 LYS A 34 6.854 8.764 -1.447 1.00 2.88 H new ATOM 0 HD2 LYS A 34 9.195 9.431 -2.440 1.00 3.44 H new ATOM 0 HD3 LYS A 34 9.048 10.845 -1.416 1.00 3.44 H new ATOM 0 HE2 LYS A 34 8.720 9.370 0.571 1.00 3.73 H new ATOM 0 HE3 LYS A 34 8.877 7.957 -0.455 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 10.957 8.433 0.618 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 11.127 8.707 -1.049 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 10.969 10.020 0.015 1.00 4.48 H new ATOM 534 N ILE A 35 8.575 7.369 -4.257 1.00 1.35 N ATOM 535 CA ILE A 35 9.822 6.729 -4.548 1.00 1.63 C ATOM 536 C ILE A 35 11.022 7.493 -4.005 1.00 1.96 C ATOM 537 O ILE A 35 10.907 8.352 -3.131 1.00 2.64 O ATOM 538 CB ILE A 35 9.957 6.442 -6.056 1.00 2.12 C ATOM 539 CG1 ILE A 35 8.849 7.123 -6.862 1.00 2.74 C ATOM 540 CG2 ILE A 35 9.929 4.947 -6.288 1.00 2.59 C ATOM 541 CD1 ILE A 35 8.883 6.815 -8.342 1.00 3.76 C ATOM 0 H ILE A 35 7.872 6.719 -3.905 1.00 1.35 H new ATOM 0 HA ILE A 35 9.816 5.774 -4.023 1.00 1.63 H new ATOM 0 HB ILE A 35 10.908 6.851 -6.398 1.00 2.12 H new ATOM 0 HG12 ILE A 35 7.883 6.818 -6.461 1.00 2.74 H new ATOM 0 HG13 ILE A 35 8.925 8.202 -6.725 1.00 2.74 H new ATOM 0 HG21 ILE A 35 10.024 4.742 -7.354 1.00 2.59 H new ATOM 0 HG22 ILE A 35 10.756 4.480 -5.754 1.00 2.59 H new ATOM 0 HG23 ILE A 35 8.986 4.540 -5.923 1.00 2.59 H new ATOM 0 HD11 ILE A 35 8.066 7.336 -8.841 1.00 3.76 H new ATOM 0 HD12 ILE A 35 9.833 7.146 -8.761 1.00 3.76 H new ATOM 0 HD13 ILE A 35 8.775 5.741 -8.493 1.00 3.76 H new ATOM 553 N ASP A 36 12.178 7.121 -4.475 1.00 2.13 N ATOM 554 CA ASP A 36 13.416 7.687 -3.991 1.00 2.80 C ATOM 555 C ASP A 36 14.455 7.440 -5.039 1.00 3.12 C ATOM 556 O ASP A 36 15.269 8.300 -5.378 1.00 3.82 O ATOM 557 CB ASP A 36 13.825 7.013 -2.681 1.00 3.08 C ATOM 558 CG ASP A 36 14.790 7.862 -1.874 1.00 3.97 C ATOM 559 OD1 ASP A 36 16.008 7.808 -2.152 1.00 4.20 O ATOM 560 OD2 ASP A 36 14.341 8.578 -0.955 1.00 4.62 O ATOM 0 H ASP A 36 12.295 6.417 -5.204 1.00 2.13 H new ATOM 0 HA ASP A 36 13.304 8.754 -3.800 1.00 2.80 H new ATOM 0 HB2 ASP A 36 12.935 6.812 -2.085 1.00 3.08 H new ATOM 0 HB3 ASP A 36 14.287 6.050 -2.899 1.00 3.08 H new ATOM 565 N ILE A 37 14.347 6.238 -5.577 1.00 2.97 N ATOM 566 CA ILE A 37 15.235 5.724 -6.593 1.00 3.62 C ATOM 567 C ILE A 37 14.628 4.501 -7.264 1.00 3.68 C ATOM 568 O ILE A 37 15.228 3.910 -8.162 1.00 4.36 O ATOM 569 CB ILE A 37 16.515 5.227 -5.942 1.00 4.24 C ATOM 570 CG1 ILE A 37 16.103 4.442 -4.706 1.00 4.13 C ATOM 571 CG2 ILE A 37 17.495 6.352 -5.629 1.00 4.75 C ATOM 572 CD1 ILE A 37 17.234 4.129 -3.749 1.00 5.00 C ATOM 0 H ILE A 37 13.617 5.578 -5.309 1.00 2.97 H new ATOM 0 HA ILE A 37 15.413 6.527 -7.309 1.00 3.62 H new ATOM 0 HB ILE A 37 17.065 4.586 -6.631 1.00 4.24 H new ATOM 0 HG12 ILE A 37 15.339 5.007 -4.172 1.00 4.13 H new ATOM 0 HG13 ILE A 37 15.644 3.506 -5.023 1.00 4.13 H new ATOM 0 HG21 ILE A 37 18.390 5.937 -5.165 1.00 4.75 H new ATOM 0 HG22 ILE A 37 17.768 6.864 -6.552 1.00 4.75 H new ATOM 0 HG23 ILE A 37 17.028 7.061 -4.946 1.00 4.75 H new ATOM 0 HD11 ILE A 37 16.846 3.568 -2.899 1.00 5.00 H new ATOM 0 HD12 ILE A 37 17.990 3.535 -4.262 1.00 5.00 H new ATOM 0 HD13 ILE A 37 17.680 5.059 -3.397 1.00 5.00 H new ATOM 584 N GLY A 38 13.431 4.126 -6.842 1.00 3.22 N ATOM 585 CA GLY A 38 12.929 2.819 -7.196 1.00 3.64 C ATOM 586 C GLY A 38 11.888 2.305 -6.227 1.00 3.45 C ATOM 587 O GLY A 38 11.019 1.515 -6.592 1.00 4.13 O ATOM 0 H GLY A 38 12.807 4.694 -6.269 1.00 3.22 H new ATOM 0 HA2 GLY A 38 12.498 2.860 -8.196 1.00 3.64 H new ATOM 0 HA3 GLY A 38 13.760 2.115 -7.236 1.00 3.64 H new ATOM 591 N ASP A 39 11.978 2.763 -4.991 1.00 2.80 N ATOM 592 CA ASP A 39 11.132 2.282 -3.919 1.00 2.71 C ATOM 593 C ASP A 39 10.658 3.387 -3.050 1.00 2.33 C ATOM 594 O ASP A 39 11.126 4.522 -3.150 1.00 2.74 O ATOM 595 CB ASP A 39 11.905 1.258 -3.108 1.00 3.05 C ATOM 596 CG ASP A 39 11.260 0.825 -1.812 1.00 3.76 C ATOM 597 OD1 ASP A 39 10.407 -0.084 -1.853 1.00 4.14 O ATOM 598 OD2 ASP A 39 11.571 1.408 -0.763 1.00 4.31 O ATOM 0 H ASP A 39 12.643 3.481 -4.704 1.00 2.80 H new ATOM 0 HA ASP A 39 10.245 1.821 -4.354 1.00 2.71 H new ATOM 0 HB2 ASP A 39 12.062 0.375 -3.727 1.00 3.05 H new ATOM 0 HB3 ASP A 39 12.889 1.668 -2.883 1.00 3.05 H new ATOM 603 N VAL A 40 9.704 3.001 -2.247 1.00 1.99 N ATOM 604 CA VAL A 40 9.106 3.803 -1.199 1.00 2.05 C ATOM 605 C VAL A 40 10.065 4.848 -0.731 1.00 2.30 C ATOM 606 O VAL A 40 9.832 6.053 -0.797 1.00 2.96 O ATOM 607 CB VAL A 40 8.803 2.870 -0.025 1.00 1.94 C ATOM 608 CG1 VAL A 40 8.678 3.613 1.280 1.00 2.24 C ATOM 609 CG2 VAL A 40 7.571 2.075 -0.298 1.00 2.34 C ATOM 0 H VAL A 40 9.296 2.068 -2.305 1.00 1.99 H new ATOM 0 HA VAL A 40 8.206 4.290 -1.574 1.00 2.05 H new ATOM 0 HB VAL A 40 9.650 2.191 0.076 1.00 1.94 H new ATOM 0 HG11 VAL A 40 8.463 2.907 2.082 1.00 2.24 H new ATOM 0 HG12 VAL A 40 9.612 4.132 1.494 1.00 2.24 H new ATOM 0 HG13 VAL A 40 7.868 4.339 1.209 1.00 2.24 H new ATOM 0 HG21 VAL A 40 7.369 1.416 0.546 1.00 2.34 H new ATOM 0 HG22 VAL A 40 6.727 2.750 -0.442 1.00 2.34 H new ATOM 0 HG23 VAL A 40 7.716 1.477 -1.198 1.00 2.34 H new ATOM 619 N THR A 41 11.163 4.326 -0.297 1.00 2.14 N ATOM 620 CA THR A 41 12.268 5.126 0.163 1.00 2.64 C ATOM 621 C THR A 41 13.567 4.341 0.141 1.00 2.56 C ATOM 622 O THR A 41 14.471 4.670 -0.625 1.00 2.86 O ATOM 623 CB THR A 41 12.026 5.746 1.565 1.00 3.16 C ATOM 624 OG1 THR A 41 10.881 6.615 1.535 1.00 3.46 O ATOM 625 CG2 THR A 41 13.240 6.537 2.031 1.00 3.83 C ATOM 0 H THR A 41 11.329 3.321 -0.248 1.00 2.14 H new ATOM 0 HA THR A 41 12.351 5.956 -0.539 1.00 2.64 H new ATOM 0 HB THR A 41 11.849 4.928 2.263 1.00 3.16 H new ATOM 0 HG1 THR A 41 10.473 6.588 0.644 1.00 3.46 H new ATOM 0 HG21 THR A 41 13.042 6.960 3.016 1.00 3.83 H new ATOM 0 HG22 THR A 41 14.105 5.876 2.087 1.00 3.83 H new ATOM 0 HG23 THR A 41 13.443 7.342 1.324 1.00 3.83 H new ATOM 633 N PRO A 42 13.695 3.285 0.948 1.00 2.63 N ATOM 634 CA PRO A 42 14.954 2.606 1.088 1.00 2.78 C ATOM 635 C PRO A 42 15.292 1.656 -0.055 1.00 2.23 C ATOM 636 O PRO A 42 16.282 0.926 0.036 1.00 2.68 O ATOM 637 CB PRO A 42 14.833 1.841 2.417 1.00 3.58 C ATOM 638 CG PRO A 42 13.494 2.204 2.972 1.00 3.83 C ATOM 639 CD PRO A 42 12.681 2.693 1.811 1.00 3.17 C ATOM 0 HA PRO A 42 15.770 3.328 1.069 1.00 2.78 H new ATOM 0 HB2 PRO A 42 14.913 0.766 2.258 1.00 3.58 H new ATOM 0 HB3 PRO A 42 15.631 2.122 3.104 1.00 3.58 H new ATOM 0 HG2 PRO A 42 13.021 1.343 3.444 1.00 3.83 H new ATOM 0 HG3 PRO A 42 13.585 2.976 3.736 1.00 3.83 H new ATOM 0 HD2 PRO A 42 12.150 1.880 1.316 1.00 3.17 H new ATOM 0 HD3 PRO A 42 11.932 3.423 2.118 1.00 3.17 H new ATOM 647 N ASP A 43 14.469 1.637 -1.111 1.00 1.68 N ATOM 648 CA ASP A 43 14.749 0.826 -2.293 1.00 2.02 C ATOM 649 C ASP A 43 14.475 -0.615 -1.952 1.00 1.92 C ATOM 650 O ASP A 43 14.959 -1.542 -2.600 1.00 2.45 O ATOM 651 CB ASP A 43 16.179 1.006 -2.826 1.00 2.73 C ATOM 652 CG ASP A 43 16.384 0.324 -4.171 1.00 3.63 C ATOM 653 OD1 ASP A 43 15.634 0.630 -5.127 1.00 4.26 O ATOM 654 OD2 ASP A 43 17.296 -0.521 -4.284 1.00 4.00 O ATOM 0 H ASP A 43 13.605 2.176 -1.167 1.00 1.68 H new ATOM 0 HA ASP A 43 14.097 1.159 -3.100 1.00 2.02 H new ATOM 0 HB2 ASP A 43 16.397 2.070 -2.923 1.00 2.73 H new ATOM 0 HB3 ASP A 43 16.887 0.600 -2.104 1.00 2.73 H new ATOM 659 N GLY A 44 13.667 -0.802 -0.922 1.00 1.56 N ATOM 660 CA GLY A 44 13.283 -2.138 -0.584 1.00 1.72 C ATOM 661 C GLY A 44 12.221 -2.216 0.477 1.00 1.52 C ATOM 662 O GLY A 44 12.409 -2.835 1.523 1.00 2.01 O ATOM 0 H GLY A 44 13.282 -0.066 -0.330 1.00 1.56 H new ATOM 0 HA2 GLY A 44 12.923 -2.641 -1.482 1.00 1.72 H new ATOM 0 HA3 GLY A 44 14.163 -2.684 -0.244 1.00 1.72 H new ATOM 666 N ARG A 45 11.099 -1.603 0.193 1.00 1.08 N ATOM 667 CA ARG A 45 9.964 -1.623 1.062 1.00 1.04 C ATOM 668 C ARG A 45 8.755 -2.185 0.342 1.00 0.95 C ATOM 669 O ARG A 45 8.017 -3.002 0.881 1.00 1.30 O ATOM 670 CB ARG A 45 9.686 -0.200 1.496 1.00 1.03 C ATOM 671 CG ARG A 45 10.522 0.245 2.685 1.00 1.37 C ATOM 672 CD ARG A 45 10.194 -0.557 3.935 1.00 1.78 C ATOM 673 NE ARG A 45 11.370 -0.752 4.786 1.00 2.21 N ATOM 674 CZ ARG A 45 11.361 -0.637 6.116 1.00 2.73 C ATOM 675 NH1 ARG A 45 10.286 -0.194 6.748 1.00 3.14 N ATOM 676 NH2 ARG A 45 12.455 -0.918 6.813 1.00 3.34 N ATOM 0 H ARG A 45 10.953 -1.069 -0.664 1.00 1.08 H new ATOM 0 HA ARG A 45 10.168 -2.256 1.926 1.00 1.04 H new ATOM 0 HB2 ARG A 45 9.875 0.471 0.658 1.00 1.03 H new ATOM 0 HB3 ARG A 45 8.630 -0.105 1.749 1.00 1.03 H new ATOM 0 HG2 ARG A 45 11.580 0.133 2.448 1.00 1.37 H new ATOM 0 HG3 ARG A 45 10.348 1.304 2.876 1.00 1.37 H new ATOM 0 HD2 ARG A 45 9.417 -0.043 4.502 1.00 1.78 H new ATOM 0 HD3 ARG A 45 9.790 -1.528 3.647 1.00 1.78 H new ATOM 0 HE ARG A 45 12.252 -0.991 4.333 1.00 2.21 H new ATOM 0 HH11 ARG A 45 9.453 0.064 6.219 1.00 3.14 H new ATOM 0 HH12 ARG A 45 10.290 -0.110 7.765 1.00 3.14 H new ATOM 0 HH21 ARG A 45 13.302 -1.222 6.332 1.00 3.34 H new ATOM 0 HH22 ARG A 45 12.449 -0.830 7.829 1.00 3.34 H new ATOM 690 N PHE A 46 8.559 -1.741 -0.881 1.00 0.77 N ATOM 691 CA PHE A 46 7.363 -2.038 -1.596 1.00 0.81 C ATOM 692 C PHE A 46 7.612 -2.813 -2.893 1.00 0.98 C ATOM 693 O PHE A 46 8.605 -2.607 -3.592 1.00 1.61 O ATOM 694 CB PHE A 46 6.679 -0.709 -1.864 1.00 1.33 C ATOM 695 CG PHE A 46 6.943 -0.116 -3.214 1.00 1.09 C ATOM 696 CD1 PHE A 46 8.174 0.438 -3.496 1.00 1.27 C ATOM 697 CD2 PHE A 46 5.958 -0.098 -4.192 1.00 1.28 C ATOM 698 CE1 PHE A 46 8.425 0.996 -4.735 1.00 1.79 C ATOM 699 CE2 PHE A 46 6.203 0.458 -5.431 1.00 1.77 C ATOM 700 CZ PHE A 46 7.440 1.002 -5.704 1.00 2.07 C ATOM 0 H PHE A 46 9.228 -1.168 -1.395 1.00 0.77 H new ATOM 0 HA PHE A 46 6.733 -2.698 -1.000 1.00 0.81 H new ATOM 0 HB2 PHE A 46 5.603 -0.842 -1.748 1.00 1.33 H new ATOM 0 HB3 PHE A 46 6.996 0.004 -1.103 1.00 1.33 H new ATOM 0 HD1 PHE A 46 8.948 0.436 -2.743 1.00 1.27 H new ATOM 0 HD2 PHE A 46 4.988 -0.524 -3.981 1.00 1.28 H new ATOM 0 HE1 PHE A 46 9.392 1.428 -4.946 1.00 1.79 H new ATOM 0 HE2 PHE A 46 5.429 0.467 -6.184 1.00 1.77 H new ATOM 0 HZ PHE A 46 7.639 1.432 -6.674 1.00 2.07 H new ATOM 710 N SER A 47 6.706 -3.735 -3.160 1.00 0.83 N ATOM 711 CA SER A 47 6.573 -4.385 -4.452 1.00 1.07 C ATOM 712 C SER A 47 5.141 -4.865 -4.542 1.00 1.07 C ATOM 713 O SER A 47 4.780 -5.898 -3.993 1.00 1.22 O ATOM 714 CB SER A 47 7.564 -5.543 -4.600 1.00 1.34 C ATOM 715 OG SER A 47 7.549 -6.070 -5.917 1.00 1.91 O ATOM 0 H SER A 47 6.028 -4.060 -2.471 1.00 0.83 H new ATOM 0 HA SER A 47 6.803 -3.693 -5.263 1.00 1.07 H new ATOM 0 HB2 SER A 47 8.569 -5.198 -4.356 1.00 1.34 H new ATOM 0 HB3 SER A 47 7.315 -6.330 -3.888 1.00 1.34 H new ATOM 0 HG SER A 47 8.192 -6.806 -5.982 1.00 1.91 H new ATOM 721 N ILE A 48 4.328 -4.076 -5.207 1.00 1.27 N ATOM 722 CA ILE A 48 2.892 -4.139 -5.031 1.00 1.50 C ATOM 723 C ILE A 48 2.202 -5.142 -5.937 1.00 1.43 C ATOM 724 O ILE A 48 2.646 -5.417 -7.057 1.00 1.75 O ATOM 725 CB ILE A 48 2.261 -2.774 -5.314 1.00 2.21 C ATOM 726 CG1 ILE A 48 2.469 -2.411 -6.778 1.00 2.84 C ATOM 727 CG2 ILE A 48 2.855 -1.701 -4.419 1.00 2.84 C ATOM 728 CD1 ILE A 48 1.612 -1.267 -7.213 1.00 3.19 C ATOM 0 H ILE A 48 4.639 -3.376 -5.881 1.00 1.27 H new ATOM 0 HA ILE A 48 2.749 -4.453 -3.997 1.00 1.50 H new ATOM 0 HB ILE A 48 1.194 -2.834 -5.102 1.00 2.21 H new ATOM 0 HG12 ILE A 48 3.517 -2.158 -6.941 1.00 2.84 H new ATOM 0 HG13 ILE A 48 2.251 -3.280 -7.399 1.00 2.84 H new ATOM 0 HG21 ILE A 48 2.388 -0.742 -4.642 1.00 2.84 H new ATOM 0 HG22 ILE A 48 2.676 -1.958 -3.375 1.00 2.84 H new ATOM 0 HG23 ILE A 48 3.928 -1.632 -4.597 1.00 2.84 H new ATOM 0 HD11 ILE A 48 1.801 -1.050 -8.264 1.00 3.19 H new ATOM 0 HD12 ILE A 48 0.562 -1.527 -7.079 1.00 3.19 H new ATOM 0 HD13 ILE A 48 1.847 -0.388 -6.614 1.00 3.19 H new ATOM 740 N ASP A 49 1.108 -5.676 -5.426 1.00 1.31 N ATOM 741 CA ASP A 49 0.093 -6.297 -6.258 1.00 1.69 C ATOM 742 C ASP A 49 -1.225 -6.398 -5.499 1.00 1.64 C ATOM 743 O ASP A 49 -1.270 -6.654 -4.294 1.00 1.41 O ATOM 744 CB ASP A 49 0.531 -7.684 -6.765 1.00 2.12 C ATOM 745 CG ASP A 49 0.663 -8.734 -5.675 1.00 2.77 C ATOM 746 OD1 ASP A 49 -0.369 -9.297 -5.251 1.00 3.22 O ATOM 747 OD2 ASP A 49 1.806 -9.034 -5.270 1.00 3.31 O ATOM 0 H ASP A 49 0.898 -5.692 -4.428 1.00 1.31 H new ATOM 0 HA ASP A 49 -0.047 -5.662 -7.133 1.00 1.69 H new ATOM 0 HB2 ASP A 49 -0.191 -8.033 -7.504 1.00 2.12 H new ATOM 0 HB3 ASP A 49 1.488 -7.585 -7.276 1.00 2.12 H new ATOM 752 N THR A 50 -2.282 -6.095 -6.223 1.00 2.02 N ATOM 753 CA THR A 50 -3.656 -6.394 -5.849 1.00 2.18 C ATOM 754 C THR A 50 -3.860 -7.814 -5.286 1.00 2.22 C ATOM 755 O THR A 50 -4.489 -7.971 -4.252 1.00 2.15 O ATOM 756 CB THR A 50 -4.570 -6.195 -7.072 1.00 2.76 C ATOM 757 OG1 THR A 50 -4.234 -4.958 -7.725 1.00 3.22 O ATOM 758 CG2 THR A 50 -6.036 -6.169 -6.668 1.00 3.25 C ATOM 0 H THR A 50 -2.210 -5.617 -7.121 1.00 2.02 H new ATOM 0 HA THR A 50 -3.912 -5.705 -5.044 1.00 2.18 H new ATOM 0 HB THR A 50 -4.417 -7.033 -7.751 1.00 2.76 H new ATOM 0 HG1 THR A 50 -4.814 -4.831 -8.505 1.00 3.22 H new ATOM 0 HG21 THR A 50 -6.655 -6.027 -7.554 1.00 3.25 H new ATOM 0 HG22 THR A 50 -6.298 -7.113 -6.189 1.00 3.25 H new ATOM 0 HG23 THR A 50 -6.207 -5.349 -5.971 1.00 3.25 H new ATOM 766 N LEU A 51 -3.278 -8.816 -5.948 1.00 2.53 N ATOM 767 CA LEU A 51 -3.810 -10.194 -5.940 1.00 2.91 C ATOM 768 C LEU A 51 -4.051 -10.809 -4.549 1.00 2.86 C ATOM 769 O LEU A 51 -5.036 -11.526 -4.364 1.00 3.11 O ATOM 770 CB LEU A 51 -2.864 -11.098 -6.733 1.00 3.32 C ATOM 771 CG LEU A 51 -3.311 -12.554 -6.888 1.00 3.88 C ATOM 772 CD1 LEU A 51 -4.611 -12.637 -7.677 1.00 4.31 C ATOM 773 CD2 LEU A 51 -2.221 -13.374 -7.561 1.00 4.45 C ATOM 0 H LEU A 51 -2.430 -8.704 -6.503 1.00 2.53 H new ATOM 0 HA LEU A 51 -4.798 -10.125 -6.396 1.00 2.91 H new ATOM 0 HB2 LEU A 51 -2.731 -10.670 -7.727 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -1.888 -11.087 -6.247 1.00 3.32 H new ATOM 0 HG LEU A 51 -3.490 -12.967 -5.895 1.00 3.88 H new ATOM 0 HD11 LEU A 51 -4.911 -13.680 -7.776 1.00 4.31 H new ATOM 0 HD12 LEU A 51 -5.390 -12.083 -7.153 1.00 4.31 H new ATOM 0 HD13 LEU A 51 -4.464 -12.207 -8.668 1.00 4.31 H new ATOM 0 HD21 LEU A 51 -2.554 -14.407 -7.664 1.00 4.45 H new ATOM 0 HD22 LEU A 51 -2.011 -12.960 -8.547 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -1.316 -13.343 -6.955 1.00 4.45 H new ATOM 785 N ARG A 52 -3.169 -10.572 -3.590 1.00 2.70 N ATOM 786 CA ARG A 52 -3.379 -11.100 -2.235 1.00 2.89 C ATOM 787 C ARG A 52 -4.650 -10.497 -1.641 1.00 2.74 C ATOM 788 O ARG A 52 -5.575 -11.189 -1.209 1.00 3.03 O ATOM 789 CB ARG A 52 -2.190 -10.777 -1.322 1.00 3.01 C ATOM 790 CG ARG A 52 -0.886 -10.516 -2.058 1.00 3.73 C ATOM 791 CD ARG A 52 -0.335 -11.759 -2.734 1.00 4.23 C ATOM 792 NE ARG A 52 0.670 -11.396 -3.725 1.00 4.78 N ATOM 793 CZ ARG A 52 1.749 -12.111 -4.020 1.00 5.52 C ATOM 794 NH1 ARG A 52 2.013 -13.248 -3.383 1.00 5.84 N ATOM 795 NH2 ARG A 52 2.584 -11.662 -4.943 1.00 6.26 N ATOM 0 H ARG A 52 -2.314 -10.029 -3.712 1.00 2.70 H new ATOM 0 HA ARG A 52 -3.476 -12.183 -2.305 1.00 2.89 H new ATOM 0 HB2 ARG A 52 -2.436 -9.901 -0.722 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -2.043 -11.606 -0.630 1.00 3.01 H new ATOM 0 HG2 ARG A 52 -1.046 -9.741 -2.807 1.00 3.73 H new ATOM 0 HG3 ARG A 52 -0.147 -10.132 -1.354 1.00 3.73 H new ATOM 0 HD2 ARG A 52 0.104 -12.422 -1.988 1.00 4.23 H new ATOM 0 HD3 ARG A 52 -1.145 -12.309 -3.213 1.00 4.23 H new ATOM 0 HE ARG A 52 0.533 -10.522 -4.233 1.00 4.78 H new ATOM 0 HH11 ARG A 52 1.382 -13.583 -2.655 1.00 5.84 H new ATOM 0 HH12 ARG A 52 2.847 -13.785 -3.622 1.00 5.84 H new ATOM 0 HH21 ARG A 52 2.394 -10.779 -5.416 1.00 6.26 H new ATOM 0 HH22 ARG A 52 3.418 -12.199 -5.181 1.00 6.26 H new ATOM 809 N CYS A 53 -4.620 -9.183 -1.599 1.00 2.45 N ATOM 810 CA CYS A 53 -5.715 -8.331 -1.170 1.00 2.49 C ATOM 811 C CYS A 53 -6.895 -8.408 -2.149 1.00 2.65 C ATOM 812 O CYS A 53 -6.759 -8.949 -3.245 1.00 2.79 O ATOM 813 CB CYS A 53 -5.241 -6.901 -0.988 1.00 2.60 C ATOM 814 SG CYS A 53 -6.485 -5.833 -0.248 1.00 3.04 S ATOM 0 H CYS A 53 -3.794 -8.652 -1.875 1.00 2.45 H new ATOM 0 HA CYS A 53 -6.068 -8.694 -0.205 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -4.349 -6.897 -0.362 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -4.952 -6.494 -1.957 1.00 2.60 H new ATOM 0 HG CYS A 53 -6.811 -6.293 0.923 1.00 3.04 H new ATOM 819 N VAL A 54 -8.058 -7.897 -1.730 1.00 2.91 N ATOM 820 CA VAL A 54 -9.324 -8.092 -2.446 1.00 3.32 C ATOM 821 C VAL A 54 -9.764 -9.539 -2.300 1.00 3.50 C ATOM 822 O VAL A 54 -10.490 -10.113 -3.117 1.00 4.01 O ATOM 823 CB VAL A 54 -9.225 -7.681 -3.945 1.00 3.67 C ATOM 824 CG1 VAL A 54 -10.591 -7.699 -4.620 1.00 4.32 C ATOM 825 CG2 VAL A 54 -8.597 -6.301 -4.082 1.00 3.77 C ATOM 0 H VAL A 54 -8.148 -7.335 -0.883 1.00 2.91 H new ATOM 0 HA VAL A 54 -10.074 -7.438 -2.000 1.00 3.32 H new ATOM 0 HB VAL A 54 -8.590 -8.413 -4.443 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -10.484 -7.407 -5.665 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -11.011 -8.703 -4.565 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -11.256 -6.999 -4.114 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -8.537 -6.032 -5.137 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -9.209 -5.569 -3.555 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -7.595 -6.313 -3.653 1.00 3.77 H new ATOM 835 N GLY A 55 -9.307 -10.115 -1.208 1.00 3.31 N ATOM 836 CA GLY A 55 -9.663 -11.458 -0.864 1.00 3.81 C ATOM 837 C GLY A 55 -10.496 -11.528 0.402 1.00 3.97 C ATOM 838 O GLY A 55 -10.064 -12.136 1.385 1.00 4.19 O ATOM 0 H GLY A 55 -8.682 -9.660 -0.543 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -10.219 -11.906 -1.687 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -8.757 -12.049 -0.733 1.00 3.81 H new ATOM 842 N GLY A 56 -11.703 -10.943 0.385 1.00 4.09 N ATOM 843 CA GLY A 56 -12.593 -11.126 1.522 1.00 4.39 C ATOM 844 C GLY A 56 -12.059 -10.573 2.838 1.00 4.05 C ATOM 845 O GLY A 56 -11.923 -11.331 3.799 1.00 4.42 O ATOM 0 H GLY A 56 -12.067 -10.365 -0.372 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -13.547 -10.647 1.301 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -12.792 -12.191 1.644 1.00 4.39 H new ATOM 849 N CYS A 57 -11.759 -9.271 2.922 1.00 3.52 N ATOM 850 CA CYS A 57 -10.814 -8.786 3.927 1.00 3.24 C ATOM 851 C CYS A 57 -11.426 -7.586 4.646 1.00 3.09 C ATOM 852 O CYS A 57 -11.196 -7.377 5.835 1.00 3.16 O ATOM 853 CB CYS A 57 -9.610 -8.126 3.261 1.00 2.99 C ATOM 854 SG CYS A 57 -9.222 -8.732 1.614 1.00 3.26 S ATOM 0 H CYS A 57 -12.150 -8.549 2.317 1.00 3.52 H new ATOM 0 HA CYS A 57 -10.565 -9.641 4.556 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -9.790 -7.052 3.203 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -8.738 -8.269 3.899 1.00 2.99 H new ATOM 0 HG CYS A 57 -8.186 -8.098 1.151 1.00 3.26 H new ATOM 859 N ALA A 58 -12.205 -6.811 3.889 1.00 3.13 N ATOM 860 CA ALA A 58 -12.611 -5.452 4.254 1.00 3.16 C ATOM 861 C ALA A 58 -13.163 -5.293 5.671 1.00 3.34 C ATOM 862 O ALA A 58 -13.106 -4.192 6.221 1.00 3.37 O ATOM 863 CB ALA A 58 -13.632 -4.940 3.250 1.00 3.64 C ATOM 0 H ALA A 58 -12.578 -7.115 2.990 1.00 3.13 H new ATOM 0 HA ALA A 58 -11.695 -4.861 4.233 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -13.934 -3.929 3.522 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -13.190 -4.931 2.254 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -14.505 -5.593 3.254 1.00 3.64 H new ATOM 869 N LEU A 59 -13.732 -6.339 6.267 1.00 3.64 N ATOM 870 CA LEU A 59 -14.206 -6.199 7.642 1.00 3.95 C ATOM 871 C LEU A 59 -13.040 -6.144 8.644 1.00 3.73 C ATOM 872 O LEU A 59 -13.251 -6.165 9.855 1.00 4.11 O ATOM 873 CB LEU A 59 -15.162 -7.347 8.011 1.00 4.52 C ATOM 874 CG LEU A 59 -14.581 -8.769 7.940 1.00 4.95 C ATOM 875 CD1 LEU A 59 -15.467 -9.737 8.702 1.00 5.44 C ATOM 876 CD2 LEU A 59 -14.437 -9.236 6.497 1.00 5.35 C ATOM 0 H LEU A 59 -13.872 -7.256 5.842 1.00 3.64 H new ATOM 0 HA LEU A 59 -14.746 -5.254 7.701 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -15.526 -7.177 9.024 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -16.027 -7.298 7.349 1.00 4.52 H new ATOM 0 HG LEU A 59 -13.591 -8.746 8.395 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -15.044 -10.740 8.644 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -15.529 -9.429 9.746 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -16.465 -9.738 8.264 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -14.024 -10.245 6.480 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -15.415 -9.237 6.015 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -13.769 -8.561 5.961 1.00 5.35 H new ATOM 888 N ALA A 60 -11.815 -6.096 8.133 1.00 3.22 N ATOM 889 CA ALA A 60 -10.661 -5.571 8.851 1.00 3.14 C ATOM 890 C ALA A 60 -10.132 -4.371 8.079 1.00 2.75 C ATOM 891 O ALA A 60 -10.391 -4.270 6.879 1.00 2.52 O ATOM 892 CB ALA A 60 -9.587 -6.644 8.983 1.00 3.17 C ATOM 0 H ALA A 60 -11.593 -6.426 7.194 1.00 3.22 H new ATOM 0 HA ALA A 60 -10.948 -5.267 9.858 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -8.731 -6.238 9.521 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -9.989 -7.496 9.531 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -9.272 -6.967 7.991 1.00 3.17 H new ATOM 898 N PRO A 61 -9.382 -3.444 8.688 1.00 2.94 N ATOM 899 CA PRO A 61 -8.601 -2.508 7.894 1.00 2.76 C ATOM 900 C PRO A 61 -7.359 -3.210 7.355 1.00 2.12 C ATOM 901 O PRO A 61 -6.534 -3.699 8.131 1.00 2.13 O ATOM 902 CB PRO A 61 -8.213 -1.411 8.901 1.00 3.40 C ATOM 903 CG PRO A 61 -8.939 -1.739 10.174 1.00 3.83 C ATOM 904 CD PRO A 61 -9.252 -3.208 10.124 1.00 3.56 C ATOM 0 HA PRO A 61 -9.139 -2.111 7.033 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -7.135 -1.392 9.061 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -8.498 -0.425 8.533 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -8.324 -1.503 11.042 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -9.853 -1.151 10.261 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -8.457 -3.809 10.566 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -10.170 -3.448 10.661 1.00 3.56 H new ATOM 912 N ILE A 62 -7.211 -3.269 6.042 1.00 1.88 N ATOM 913 CA ILE A 62 -6.023 -3.863 5.455 1.00 1.44 C ATOM 914 C ILE A 62 -5.129 -2.845 4.759 1.00 1.43 C ATOM 915 O ILE A 62 -5.608 -2.028 3.973 1.00 1.92 O ATOM 916 CB ILE A 62 -6.373 -5.027 4.493 1.00 1.76 C ATOM 917 CG1 ILE A 62 -7.626 -4.723 3.654 1.00 2.26 C ATOM 918 CG2 ILE A 62 -6.567 -6.316 5.278 1.00 2.41 C ATOM 919 CD1 ILE A 62 -7.382 -3.810 2.473 1.00 2.69 C ATOM 0 H ILE A 62 -7.891 -2.917 5.369 1.00 1.88 H new ATOM 0 HA ILE A 62 -5.455 -4.269 6.292 1.00 1.44 H new ATOM 0 HB ILE A 62 -5.537 -5.145 3.803 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -8.042 -5.663 3.291 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -8.379 -4.269 4.299 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -6.812 -7.126 4.592 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -5.648 -6.558 5.812 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -7.379 -6.188 5.993 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -8.318 -3.649 1.938 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -6.997 -2.853 2.826 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -6.655 -4.269 1.803 1.00 2.69 H new ATOM 931 N VAL A 63 -3.836 -2.866 5.068 1.00 1.10 N ATOM 932 CA VAL A 63 -2.827 -2.314 4.172 1.00 1.04 C ATOM 933 C VAL A 63 -1.612 -3.227 4.250 1.00 0.79 C ATOM 934 O VAL A 63 -1.020 -3.352 5.309 1.00 0.90 O ATOM 935 CB VAL A 63 -2.422 -0.871 4.557 1.00 1.33 C ATOM 936 CG1 VAL A 63 -1.691 -0.200 3.412 1.00 1.73 C ATOM 937 CG2 VAL A 63 -3.630 -0.047 4.968 1.00 1.87 C ATOM 0 H VAL A 63 -3.463 -3.259 5.932 1.00 1.10 H new ATOM 0 HA VAL A 63 -3.233 -2.263 3.162 1.00 1.04 H new ATOM 0 HB VAL A 63 -1.751 -0.933 5.414 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -1.414 0.814 3.701 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -0.792 -0.767 3.172 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -2.341 -0.163 2.537 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -3.310 0.961 5.232 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -4.336 0.002 4.139 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -4.112 -0.512 5.828 1.00 1.87 H new ATOM 947 N MET A 64 -1.220 -3.886 3.178 1.00 0.71 N ATOM 948 CA MET A 64 -0.210 -4.904 3.329 1.00 0.62 C ATOM 949 C MET A 64 1.025 -4.579 2.517 1.00 0.58 C ATOM 950 O MET A 64 0.906 -4.116 1.400 1.00 0.71 O ATOM 951 CB MET A 64 -0.808 -6.239 2.896 1.00 0.74 C ATOM 952 CG MET A 64 -0.009 -7.440 3.335 1.00 0.74 C ATOM 953 SD MET A 64 -0.728 -8.986 2.734 1.00 0.93 S ATOM 954 CE MET A 64 0.317 -10.213 3.514 1.00 1.65 C ATOM 0 H MET A 64 -1.570 -3.742 2.231 1.00 0.71 H new ATOM 0 HA MET A 64 0.102 -4.955 4.372 1.00 0.62 H new ATOM 0 HB2 MET A 64 -1.818 -6.321 3.298 1.00 0.74 H new ATOM 0 HB3 MET A 64 -0.895 -6.251 1.810 1.00 0.74 H new ATOM 0 HG2 MET A 64 1.014 -7.349 2.969 1.00 0.74 H new ATOM 0 HG3 MET A 64 0.043 -7.463 4.424 1.00 0.74 H new ATOM 0 HE1 MET A 64 -0.286 -11.073 3.805 1.00 1.65 H new ATOM 0 HE2 MET A 64 1.089 -10.532 2.814 1.00 1.65 H new ATOM 0 HE3 MET A 64 0.786 -9.782 4.399 1.00 1.65 H new ATOM 964 N VAL A 65 2.196 -4.768 3.105 1.00 0.53 N ATOM 965 CA VAL A 65 3.425 -4.961 2.347 1.00 0.52 C ATOM 966 C VAL A 65 4.029 -6.279 2.785 1.00 0.54 C ATOM 967 O VAL A 65 4.412 -6.415 3.941 1.00 0.60 O ATOM 968 CB VAL A 65 4.465 -3.846 2.601 1.00 0.61 C ATOM 969 CG1 VAL A 65 4.195 -2.600 1.781 1.00 0.76 C ATOM 970 CG2 VAL A 65 4.471 -3.496 4.061 1.00 0.74 C ATOM 0 H VAL A 65 2.322 -4.792 4.117 1.00 0.53 H new ATOM 0 HA VAL A 65 3.177 -4.943 1.286 1.00 0.52 H new ATOM 0 HB VAL A 65 5.438 -4.229 2.294 1.00 0.61 H new ATOM 0 HG11 VAL A 65 4.955 -1.850 1.998 1.00 0.76 H new ATOM 0 HG12 VAL A 65 4.224 -2.849 0.720 1.00 0.76 H new ATOM 0 HG13 VAL A 65 3.211 -2.204 2.034 1.00 0.76 H new ATOM 0 HG21 VAL A 65 5.204 -2.710 4.244 1.00 0.74 H new ATOM 0 HG22 VAL A 65 3.482 -3.146 4.355 1.00 0.74 H new ATOM 0 HG23 VAL A 65 4.732 -4.378 4.646 1.00 0.74 H new ATOM 980 N GLY A 66 4.123 -7.246 1.889 1.00 0.58 N ATOM 981 CA GLY A 66 4.639 -8.533 2.254 1.00 0.69 C ATOM 982 C GLY A 66 3.960 -9.062 3.487 1.00 0.75 C ATOM 983 O GLY A 66 2.857 -8.643 3.856 1.00 1.10 O ATOM 0 H GLY A 66 3.848 -7.156 0.911 1.00 0.58 H new ATOM 0 HA2 GLY A 66 4.497 -9.232 1.430 1.00 0.69 H new ATOM 0 HA3 GLY A 66 5.712 -8.461 2.429 1.00 0.69 H new ATOM 987 N GLU A 67 4.650 -9.922 4.165 1.00 0.91 N ATOM 988 CA GLU A 67 4.189 -10.399 5.457 1.00 1.04 C ATOM 989 C GLU A 67 4.530 -9.378 6.541 1.00 1.02 C ATOM 990 O GLU A 67 4.895 -9.738 7.659 1.00 1.22 O ATOM 991 CB GLU A 67 4.803 -11.758 5.798 1.00 1.30 C ATOM 992 CG GLU A 67 4.465 -12.844 4.794 1.00 1.80 C ATOM 993 CD GLU A 67 4.825 -14.226 5.294 1.00 2.46 C ATOM 994 OE1 GLU A 67 6.022 -14.477 5.543 1.00 3.01 O ATOM 995 OE2 GLU A 67 3.915 -15.069 5.432 1.00 2.99 O ATOM 0 H GLU A 67 5.538 -10.317 3.857 1.00 0.91 H new ATOM 0 HA GLU A 67 3.107 -10.523 5.408 1.00 1.04 H new ATOM 0 HB2 GLU A 67 5.886 -11.654 5.857 1.00 1.30 H new ATOM 0 HB3 GLU A 67 4.458 -12.066 6.785 1.00 1.30 H new ATOM 0 HG2 GLU A 67 3.399 -12.808 4.570 1.00 1.80 H new ATOM 0 HG3 GLU A 67 4.994 -12.649 3.861 1.00 1.80 H new ATOM 1002 N LYS A 68 4.421 -8.093 6.192 1.00 0.86 N ATOM 1003 CA LYS A 68 4.658 -7.023 7.147 1.00 0.93 C ATOM 1004 C LYS A 68 3.331 -6.438 7.614 1.00 0.87 C ATOM 1005 O LYS A 68 3.268 -5.843 8.687 1.00 1.06 O ATOM 1006 CB LYS A 68 5.528 -5.905 6.549 1.00 0.94 C ATOM 1007 CG LYS A 68 6.870 -6.350 5.969 1.00 1.04 C ATOM 1008 CD LYS A 68 7.741 -7.041 7.005 1.00 1.33 C ATOM 1009 CE LYS A 68 8.140 -6.099 8.130 1.00 1.94 C ATOM 1010 NZ LYS A 68 8.822 -4.873 7.629 1.00 2.62 N ATOM 0 H LYS A 68 4.170 -7.776 5.256 1.00 0.86 H new ATOM 0 HA LYS A 68 5.194 -7.452 7.993 1.00 0.93 H new ATOM 0 HB2 LYS A 68 4.960 -5.408 5.763 1.00 0.94 H new ATOM 0 HB3 LYS A 68 5.716 -5.162 7.324 1.00 0.94 H new ATOM 0 HG2 LYS A 68 6.696 -7.027 5.133 1.00 1.04 H new ATOM 0 HG3 LYS A 68 7.398 -5.483 5.572 1.00 1.04 H new ATOM 0 HD2 LYS A 68 7.204 -7.894 7.419 1.00 1.33 H new ATOM 0 HD3 LYS A 68 8.637 -7.431 6.523 1.00 1.33 H new ATOM 0 HE2 LYS A 68 7.252 -5.813 8.693 1.00 1.94 H new ATOM 0 HE3 LYS A 68 8.801 -6.622 8.821 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 9.696 -4.716 8.170 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 9.055 -4.992 6.622 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 8.192 -4.054 7.744 1.00 2.62 H new ATOM 1024 N VAL A 69 2.292 -6.626 6.781 1.00 0.69 N ATOM 1025 CA VAL A 69 0.897 -6.184 7.063 1.00 0.67 C ATOM 1026 C VAL A 69 0.774 -4.939 7.965 1.00 0.75 C ATOM 1027 O VAL A 69 0.838 -5.029 9.193 1.00 0.98 O ATOM 1028 CB VAL A 69 0.032 -7.323 7.659 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -0.393 -8.290 6.570 1.00 1.44 C ATOM 1030 CG2 VAL A 69 0.770 -8.070 8.764 1.00 1.51 C ATOM 0 H VAL A 69 2.389 -7.094 5.880 1.00 0.69 H new ATOM 0 HA VAL A 69 0.521 -5.901 6.080 1.00 0.67 H new ATOM 0 HB VAL A 69 -0.855 -6.866 8.098 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -1.000 -9.084 7.005 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -0.976 -7.758 5.818 1.00 1.44 H new ATOM 0 HG13 VAL A 69 0.491 -8.724 6.103 1.00 1.44 H new ATOM 0 HG21 VAL A 69 0.132 -8.861 9.157 1.00 1.51 H new ATOM 0 HG22 VAL A 69 1.683 -8.508 8.360 1.00 1.51 H new ATOM 0 HG23 VAL A 69 1.024 -7.376 9.565 1.00 1.51 H new ATOM 1040 N TYR A 70 0.526 -3.785 7.353 1.00 0.69 N ATOM 1041 CA TYR A 70 0.430 -2.530 8.092 1.00 0.82 C ATOM 1042 C TYR A 70 -0.944 -1.896 7.967 1.00 0.90 C ATOM 1043 O TYR A 70 -1.946 -2.556 7.654 1.00 0.92 O ATOM 1044 CB TYR A 70 1.473 -1.541 7.606 1.00 0.80 C ATOM 1045 CG TYR A 70 2.859 -1.992 7.940 1.00 0.85 C ATOM 1046 CD1 TYR A 70 3.287 -2.098 9.252 1.00 1.34 C ATOM 1047 CD2 TYR A 70 3.723 -2.336 6.943 1.00 1.00 C ATOM 1048 CE1 TYR A 70 4.558 -2.540 9.543 1.00 1.43 C ATOM 1049 CE2 TYR A 70 4.979 -2.769 7.206 1.00 1.12 C ATOM 1050 CZ TYR A 70 5.407 -2.878 8.512 1.00 1.11 C ATOM 1051 OH TYR A 70 6.680 -3.325 8.785 1.00 1.28 O ATOM 0 H TYR A 70 0.388 -3.693 6.347 1.00 0.69 H new ATOM 0 HA TYR A 70 0.605 -2.772 9.140 1.00 0.82 H new ATOM 0 HB2 TYR A 70 1.381 -1.415 6.527 1.00 0.80 H new ATOM 0 HB3 TYR A 70 1.289 -0.566 8.057 1.00 0.80 H new ATOM 0 HD1 TYR A 70 2.617 -1.831 10.056 1.00 1.34 H new ATOM 0 HD2 TYR A 70 3.397 -2.261 5.916 1.00 1.00 H new ATOM 0 HE1 TYR A 70 4.886 -2.621 10.569 1.00 1.43 H new ATOM 0 HE2 TYR A 70 5.643 -3.028 6.395 1.00 1.12 H new ATOM 0 HH TYR A 70 6.686 -3.789 9.648 1.00 1.28 H new ATOM 1061 N GLY A 71 -0.971 -0.604 8.217 1.00 1.04 N ATOM 1062 CA GLY A 71 -2.186 0.153 8.151 1.00 1.17 C ATOM 1063 C GLY A 71 -1.897 1.556 7.703 1.00 1.20 C ATOM 1064 O GLY A 71 -2.477 2.503 8.222 1.00 1.49 O ATOM 0 H GLY A 71 -0.148 -0.057 8.471 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -2.882 -0.322 7.459 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -2.668 0.167 9.129 1.00 1.17 H new ATOM 1068 N ASN A 72 -0.990 1.671 6.722 1.00 1.02 N ATOM 1069 CA ASN A 72 -0.566 2.961 6.162 1.00 1.05 C ATOM 1070 C ASN A 72 -1.741 3.663 5.459 1.00 1.32 C ATOM 1071 O ASN A 72 -1.656 4.827 5.060 1.00 1.83 O ATOM 1072 CB ASN A 72 0.664 2.755 5.245 1.00 0.86 C ATOM 1073 CG ASN A 72 0.479 3.343 3.861 1.00 0.90 C ATOM 1074 OD1 ASN A 72 -0.007 2.672 2.960 1.00 1.55 O ATOM 1075 ND2 ASN A 72 0.863 4.598 3.685 1.00 1.31 N ATOM 0 H ASN A 72 -0.529 0.868 6.294 1.00 1.02 H new ATOM 0 HA ASN A 72 -0.256 3.629 6.966 1.00 1.05 H new ATOM 0 HB2 ASN A 72 1.538 3.209 5.712 1.00 0.86 H new ATOM 0 HB3 ASN A 72 0.868 1.688 5.156 1.00 0.86 H new ATOM 0 HD21 ASN A 72 0.758 5.040 2.772 1.00 1.31 H new ATOM 0 HD22 ASN A 72 1.264 5.123 4.463 1.00 1.31 H new ATOM 1082 N VAL A 73 -2.854 2.929 5.407 1.00 1.43 N ATOM 1083 CA VAL A 73 -4.184 3.407 5.002 1.00 1.78 C ATOM 1084 C VAL A 73 -4.197 4.191 3.704 1.00 1.54 C ATOM 1085 O VAL A 73 -3.306 4.049 2.874 1.00 2.08 O ATOM 1086 CB VAL A 73 -4.923 4.193 6.116 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -5.731 3.238 6.978 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -3.966 4.984 6.992 1.00 3.06 C ATOM 0 H VAL A 73 -2.857 1.940 5.657 1.00 1.43 H new ATOM 0 HA VAL A 73 -4.737 2.486 4.820 1.00 1.78 H new ATOM 0 HB VAL A 73 -5.587 4.904 5.624 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -6.246 3.799 7.758 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -6.464 2.720 6.359 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -5.063 2.509 7.437 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -4.530 5.518 7.757 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -3.262 4.302 7.469 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -3.419 5.700 6.379 1.00 3.06 H new ATOM 1098 N THR A 74 -5.255 4.978 3.506 1.00 1.27 N ATOM 1099 CA THR A 74 -5.522 5.554 2.199 1.00 1.39 C ATOM 1100 C THR A 74 -6.015 7.025 2.220 1.00 1.32 C ATOM 1101 O THR A 74 -5.453 7.856 1.510 1.00 1.60 O ATOM 1102 CB THR A 74 -6.518 4.659 1.425 1.00 1.90 C ATOM 1103 OG1 THR A 74 -7.670 4.367 2.226 1.00 2.46 O ATOM 1104 CG2 THR A 74 -5.866 3.354 1.026 1.00 2.49 C ATOM 0 H THR A 74 -5.931 5.226 4.229 1.00 1.27 H new ATOM 0 HA THR A 74 -4.559 5.587 1.689 1.00 1.39 H new ATOM 0 HB THR A 74 -6.822 5.206 0.533 1.00 1.90 H new ATOM 0 HG1 THR A 74 -8.288 3.801 1.717 1.00 2.46 H new ATOM 0 HG21 THR A 74 -6.584 2.740 0.483 1.00 2.49 H new ATOM 0 HG22 THR A 74 -5.006 3.557 0.388 1.00 2.49 H new ATOM 0 HG23 THR A 74 -5.537 2.823 1.920 1.00 2.49 H new ATOM 1112 N PRO A 75 -7.052 7.393 3.017 1.00 1.58 N ATOM 1113 CA PRO A 75 -7.683 8.721 2.925 1.00 1.81 C ATOM 1114 C PRO A 75 -6.880 9.834 3.599 1.00 1.51 C ATOM 1115 O PRO A 75 -7.212 10.263 4.703 1.00 1.78 O ATOM 1116 CB PRO A 75 -9.032 8.537 3.647 1.00 2.39 C ATOM 1117 CG PRO A 75 -9.118 7.086 3.993 1.00 2.65 C ATOM 1118 CD PRO A 75 -7.705 6.585 4.047 1.00 2.23 C ATOM 0 HA PRO A 75 -7.767 9.035 1.884 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -9.083 9.156 4.543 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -9.862 8.835 3.006 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -9.619 6.943 4.951 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -9.696 6.541 3.247 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -7.256 6.737 5.029 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -7.642 5.519 3.829 1.00 2.23 H new ATOM 1126 N GLY A 76 -5.816 10.290 2.938 1.00 1.33 N ATOM 1127 CA GLY A 76 -5.006 11.388 3.463 1.00 1.40 C ATOM 1128 C GLY A 76 -4.076 10.950 4.575 1.00 1.19 C ATOM 1129 O GLY A 76 -3.030 11.561 4.815 1.00 1.24 O ATOM 0 H GLY A 76 -5.497 9.918 2.043 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -4.418 11.820 2.653 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -5.664 12.174 3.834 1.00 1.40 H new ATOM 1133 N GLN A 77 -4.413 9.826 5.185 1.00 1.05 N ATOM 1134 CA GLN A 77 -3.727 9.354 6.376 1.00 1.07 C ATOM 1135 C GLN A 77 -2.436 8.744 5.920 1.00 0.83 C ATOM 1136 O GLN A 77 -1.468 8.624 6.654 1.00 0.84 O ATOM 1137 CB GLN A 77 -4.563 8.301 7.093 1.00 1.23 C ATOM 1138 CG GLN A 77 -6.049 8.591 7.106 1.00 1.61 C ATOM 1139 CD GLN A 77 -6.821 7.524 7.845 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -7.080 7.646 9.041 1.00 1.86 O ATOM 1141 NE2 GLN A 77 -7.157 6.448 7.150 1.00 1.87 N ATOM 0 H GLN A 77 -5.168 9.217 4.870 1.00 1.05 H new ATOM 0 HA GLN A 77 -3.557 10.177 7.071 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -4.397 7.335 6.616 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -4.212 8.213 8.121 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -6.227 9.559 7.575 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -6.415 8.661 6.082 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -6.923 6.387 6.159 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -7.650 5.680 7.606 1.00 1.87 H new ATOM 1150 N VAL A 78 -2.457 8.444 4.650 1.00 0.69 N ATOM 1151 CA VAL A 78 -1.396 7.808 3.950 1.00 0.59 C ATOM 1152 C VAL A 78 -0.072 8.462 4.268 1.00 0.55 C ATOM 1153 O VAL A 78 0.839 7.795 4.717 1.00 0.52 O ATOM 1154 CB VAL A 78 -1.657 7.920 2.447 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -2.502 6.772 1.942 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -2.322 9.242 2.126 1.00 0.97 C ATOM 0 H VAL A 78 -3.258 8.651 4.054 1.00 0.69 H new ATOM 0 HA VAL A 78 -1.351 6.763 4.256 1.00 0.59 H new ATOM 0 HB VAL A 78 -0.694 7.873 1.939 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -2.667 6.885 0.870 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -1.987 5.830 2.132 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -3.462 6.772 2.459 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -2.502 9.308 1.053 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -3.271 9.310 2.658 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -1.673 10.061 2.436 1.00 0.97 H new ATOM 1166 N LYS A 79 -0.019 9.788 4.137 1.00 0.66 N ATOM 1167 CA LYS A 79 1.242 10.507 4.152 1.00 0.76 C ATOM 1168 C LYS A 79 2.006 10.149 5.401 1.00 0.71 C ATOM 1169 O LYS A 79 3.148 9.704 5.377 1.00 0.69 O ATOM 1170 CB LYS A 79 0.984 12.018 4.138 1.00 1.01 C ATOM 1171 CG LYS A 79 0.025 12.472 3.049 1.00 1.56 C ATOM 1172 CD LYS A 79 -0.218 13.973 3.095 1.00 1.70 C ATOM 1173 CE LYS A 79 -1.014 14.382 4.326 1.00 1.81 C ATOM 1174 NZ LYS A 79 -1.267 15.848 4.355 1.00 2.13 N ATOM 0 H LYS A 79 -0.840 10.381 4.019 1.00 0.66 H new ATOM 0 HA LYS A 79 1.820 10.231 3.270 1.00 0.76 H new ATOM 0 HB2 LYS A 79 0.585 12.317 5.107 1.00 1.01 H new ATOM 0 HB3 LYS A 79 1.934 12.537 4.011 1.00 1.01 H new ATOM 0 HG2 LYS A 79 0.428 12.200 2.074 1.00 1.56 H new ATOM 0 HG3 LYS A 79 -0.924 11.947 3.159 1.00 1.56 H new ATOM 0 HD2 LYS A 79 0.738 14.496 3.091 1.00 1.70 H new ATOM 0 HD3 LYS A 79 -0.754 14.282 2.197 1.00 1.70 H new ATOM 0 HE2 LYS A 79 -1.964 13.848 4.339 1.00 1.81 H new ATOM 0 HE3 LYS A 79 -0.471 14.088 5.225 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 -1.812 16.090 5.207 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 -0.360 16.357 4.368 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 -1.807 16.124 3.510 1.00 2.13 H new ATOM 1188 N LYS A 80 1.306 10.285 6.484 1.00 0.77 N ATOM 1189 CA LYS A 80 1.893 10.213 7.794 1.00 0.85 C ATOM 1190 C LYS A 80 1.876 8.809 8.303 1.00 0.77 C ATOM 1191 O LYS A 80 2.797 8.362 8.985 1.00 0.79 O ATOM 1192 CB LYS A 80 1.139 11.174 8.704 1.00 1.14 C ATOM 1193 CG LYS A 80 -0.052 11.847 8.013 1.00 1.18 C ATOM 1194 CD LYS A 80 -1.351 11.088 8.207 1.00 1.40 C ATOM 1195 CE LYS A 80 -1.986 11.438 9.550 1.00 2.03 C ATOM 1196 NZ LYS A 80 -3.374 10.921 9.688 1.00 2.41 N ATOM 0 H LYS A 80 0.300 10.451 6.488 1.00 0.77 H new ATOM 0 HA LYS A 80 2.941 10.510 7.763 1.00 0.85 H new ATOM 0 HB2 LYS A 80 0.784 10.632 9.580 1.00 1.14 H new ATOM 0 HB3 LYS A 80 1.826 11.942 9.061 1.00 1.14 H new ATOM 0 HG2 LYS A 80 -0.167 12.859 8.401 1.00 1.18 H new ATOM 0 HG3 LYS A 80 0.156 11.936 6.947 1.00 1.18 H new ATOM 0 HD2 LYS A 80 -2.042 11.328 7.399 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -1.162 10.016 8.157 1.00 1.40 H new ATOM 0 HE2 LYS A 80 -1.371 11.032 10.353 1.00 2.03 H new ATOM 0 HE3 LYS A 80 -1.994 12.521 9.671 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -3.753 11.189 10.619 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 -3.972 11.328 8.940 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 -3.369 9.885 9.602 1.00 2.41 H new ATOM 1210 N ILE A 81 0.833 8.109 7.962 1.00 0.76 N ATOM 1211 CA ILE A 81 0.744 6.726 8.328 1.00 0.81 C ATOM 1212 C ILE A 81 1.731 5.919 7.482 1.00 0.70 C ATOM 1213 O ILE A 81 2.014 4.770 7.769 1.00 0.84 O ATOM 1214 CB ILE A 81 -0.694 6.189 8.220 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -1.652 7.056 9.051 1.00 1.08 C ATOM 1216 CG2 ILE A 81 -0.751 4.763 8.728 1.00 1.07 C ATOM 1217 CD1 ILE A 81 -1.304 7.112 10.523 1.00 1.23 C ATOM 0 H ILE A 81 0.038 8.470 7.435 1.00 0.76 H new ATOM 0 HA ILE A 81 1.016 6.620 9.378 1.00 0.81 H new ATOM 0 HB ILE A 81 -0.996 6.220 7.173 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -1.652 8.069 8.648 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -2.665 6.669 8.941 1.00 1.08 H new ATOM 0 HG21 ILE A 81 -1.772 4.389 8.649 1.00 1.07 H new ATOM 0 HG22 ILE A 81 -0.088 4.137 8.131 1.00 1.07 H new ATOM 0 HG23 ILE A 81 -0.434 4.735 9.771 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -2.025 7.742 11.044 1.00 1.23 H new ATOM 0 HD12 ILE A 81 -1.332 6.106 10.942 1.00 1.23 H new ATOM 0 HD13 ILE A 81 -0.304 7.528 10.645 1.00 1.23 H new ATOM 1229 N LEU A 82 2.253 6.541 6.420 1.00 0.54 N ATOM 1230 CA LEU A 82 3.336 5.961 5.624 1.00 0.54 C ATOM 1231 C LEU A 82 4.531 5.639 6.511 1.00 0.59 C ATOM 1232 O LEU A 82 5.393 4.850 6.135 1.00 0.65 O ATOM 1233 CB LEU A 82 3.744 6.908 4.488 1.00 0.51 C ATOM 1234 CG LEU A 82 4.777 6.350 3.510 1.00 0.63 C ATOM 1235 CD1 LEU A 82 4.214 5.150 2.764 1.00 0.79 C ATOM 1236 CD2 LEU A 82 5.220 7.430 2.536 1.00 0.76 C ATOM 0 H LEU A 82 1.939 7.454 6.091 1.00 0.54 H new ATOM 0 HA LEU A 82 2.977 5.034 5.178 1.00 0.54 H new ATOM 0 HB2 LEU A 82 2.850 7.183 3.928 1.00 0.51 H new ATOM 0 HB3 LEU A 82 4.141 7.824 4.926 1.00 0.51 H new ATOM 0 HG LEU A 82 5.648 6.019 4.076 1.00 0.63 H new ATOM 0 HD11 LEU A 82 4.964 4.767 2.072 1.00 0.79 H new ATOM 0 HD12 LEU A 82 3.947 4.371 3.478 1.00 0.79 H new ATOM 0 HD13 LEU A 82 3.327 5.451 2.207 1.00 0.79 H new ATOM 0 HD21 LEU A 82 5.956 7.018 1.846 1.00 0.76 H new ATOM 0 HD22 LEU A 82 4.358 7.790 1.975 1.00 0.76 H new ATOM 0 HD23 LEU A 82 5.665 8.258 3.088 1.00 0.76 H new ATOM 1248 N ALA A 83 4.589 6.272 7.686 1.00 0.62 N ATOM 1249 CA ALA A 83 5.531 5.852 8.731 1.00 0.73 C ATOM 1250 C ALA A 83 5.435 4.337 9.000 1.00 0.74 C ATOM 1251 O ALA A 83 6.374 3.727 9.519 1.00 0.88 O ATOM 1252 CB ALA A 83 5.281 6.634 10.014 1.00 0.84 C ATOM 0 H ALA A 83 4.003 7.068 7.937 1.00 0.62 H new ATOM 0 HA ALA A 83 6.540 6.065 8.377 1.00 0.73 H new ATOM 0 HB1 ALA A 83 5.987 6.312 10.780 1.00 0.84 H new ATOM 0 HB2 ALA A 83 5.414 7.699 9.823 1.00 0.84 H new ATOM 0 HB3 ALA A 83 4.263 6.452 10.359 1.00 0.84 H new ATOM 1258 N GLU A 84 4.292 3.743 8.648 1.00 0.64 N ATOM 1259 CA GLU A 84 4.089 2.309 8.726 1.00 0.72 C ATOM 1260 C GLU A 84 5.044 1.591 7.788 1.00 0.72 C ATOM 1261 O GLU A 84 5.659 0.586 8.144 1.00 0.89 O ATOM 1262 CB GLU A 84 2.655 1.990 8.315 1.00 0.82 C ATOM 1263 CG GLU A 84 1.618 2.221 9.405 1.00 1.27 C ATOM 1264 CD GLU A 84 1.610 1.131 10.450 1.00 1.49 C ATOM 1265 OE1 GLU A 84 0.916 0.115 10.245 1.00 2.09 O ATOM 1266 OE2 GLU A 84 2.286 1.288 11.486 1.00 1.93 O ATOM 0 H GLU A 84 3.481 4.254 8.300 1.00 0.64 H new ATOM 0 HA GLU A 84 4.275 1.976 9.747 1.00 0.72 H new ATOM 0 HB2 GLU A 84 2.395 2.599 7.449 1.00 0.82 H new ATOM 0 HB3 GLU A 84 2.605 0.948 7.999 1.00 0.82 H new ATOM 0 HG2 GLU A 84 1.813 3.179 9.888 1.00 1.27 H new ATOM 0 HG3 GLU A 84 0.630 2.289 8.950 1.00 1.27 H new ATOM 1273 N TYR A 85 5.154 2.127 6.584 1.00 0.66 N ATOM 1274 CA TYR A 85 5.892 1.511 5.529 1.00 0.80 C ATOM 1275 C TYR A 85 7.349 1.954 5.515 1.00 1.09 C ATOM 1276 O TYR A 85 7.641 3.053 5.008 1.00 1.77 O ATOM 1277 CB TYR A 85 5.187 1.846 4.233 1.00 0.75 C ATOM 1278 CG TYR A 85 3.996 1.011 4.015 1.00 0.68 C ATOM 1279 CD1 TYR A 85 3.702 -0.010 4.857 1.00 0.76 C ATOM 1280 CD2 TYR A 85 3.247 1.172 2.911 1.00 0.71 C ATOM 1281 CE1 TYR A 85 2.681 -0.866 4.611 1.00 0.84 C ATOM 1282 CE2 TYR A 85 2.202 0.339 2.661 1.00 0.76 C ATOM 1283 CZ TYR A 85 1.923 -0.693 3.509 1.00 0.80 C ATOM 1284 OH TYR A 85 0.899 -1.562 3.239 1.00 0.96 O ATOM 1285 OXT TYR A 85 8.199 1.196 6.024 1.00 1.53 O ATOM 0 H TYR A 85 4.723 3.014 6.323 1.00 0.66 H new ATOM 0 HA TYR A 85 5.922 0.431 5.674 1.00 0.80 H new ATOM 0 HB2 TYR A 85 4.895 2.896 4.241 1.00 0.75 H new ATOM 0 HB3 TYR A 85 5.878 1.714 3.401 1.00 0.75 H new ATOM 0 HD1 TYR A 85 4.298 -0.145 5.748 1.00 0.76 H new ATOM 0 HD2 TYR A 85 3.477 1.968 2.218 1.00 0.71 H new ATOM 0 HE1 TYR A 85 2.476 -1.679 5.291 1.00 0.84 H new ATOM 0 HE2 TYR A 85 1.589 0.495 1.786 1.00 0.76 H new ATOM 0 HH TYR A 85 0.969 -1.872 2.312 1.00 0.96 H new