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 32 GLN : amide:sc= -14.3! C(o=-21!,f=-7!) USER MOD Set 1.2: A 72 ASN : amide:sc= -6.83! C(o=-21!,f=-9.1!) USER MOD Set 2.1: A 12 CYS SG : rot -151:sc= -4.39! USER MOD Set 2.2: A 17 CYS SG : rot -167:sc= -0.85 USER MOD Single : A 6 LYS NZ :NH3+ -168:sc= -0.0267 (180deg=-0.222) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 135:sc= -1.21! USER MOD Single : A 13 MET CE :methyl 158:sc= -0.16 (180deg=-0.844) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 161:sc= 1.19 (180deg=0.662) USER MOD Single : A 27 HIS : no HD1:sc=-0.00944 X(o=-0.0094,f=-0.26) USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= 1.19 (180deg=0.996) USER MOD Single : A 34 LYS NZ :NH3+ -143:sc= -0.759 (180deg=-1.76!) USER MOD Single : A 41 THR OG1 : rot -16:sc= 0.742 USER MOD Single : A 47 SER OG : rot -59:sc= 0.136 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.106 USER MOD Single : A 53 CYS SG : rot 160:sc= -2.24! USER MOD Single : A 57 CYS SG : rot 180:sc= -0.0926 USER MOD Single : A 64 MET CE :methyl 139:sc= -0.33 (180deg=-1.77!) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= -1.84! USER MOD Single : A 77 GLN : amide:sc= -4.5! C(o=-4.5!,f=-2.2!) 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 -139:sc= -3.37! USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 10.924 -5.396 -0.901 1.00 1.95 N ATOM 80 CA LYS A 6 10.853 -6.433 0.085 1.00 1.86 C ATOM 81 C LYS A 6 9.425 -6.849 0.366 1.00 1.59 C ATOM 82 O LYS A 6 9.109 -8.037 0.398 1.00 2.36 O ATOM 83 CB LYS A 6 11.527 -5.918 1.327 1.00 2.32 C ATOM 84 CG LYS A 6 13.012 -5.804 1.132 1.00 2.95 C ATOM 85 CD LYS A 6 13.682 -5.264 2.360 1.00 3.15 C ATOM 86 CE LYS A 6 15.166 -5.048 2.124 1.00 3.81 C ATOM 87 NZ LYS A 6 15.859 -6.311 1.752 1.00 4.58 N ATOM 0 HA LYS A 6 11.357 -7.328 -0.280 1.00 1.86 H new ATOM 0 HB2 LYS A 6 11.116 -4.943 1.589 1.00 2.32 H new ATOM 0 HB3 LYS A 6 11.318 -6.587 2.162 1.00 2.32 H new ATOM 0 HG2 LYS A 6 13.426 -6.783 0.890 1.00 2.95 H new ATOM 0 HG3 LYS A 6 13.221 -5.151 0.284 1.00 2.95 H new ATOM 0 HD2 LYS A 6 13.216 -4.322 2.648 1.00 3.15 H new ATOM 0 HD3 LYS A 6 13.540 -5.956 3.190 1.00 3.15 H new ATOM 0 HE2 LYS A 6 15.304 -4.312 1.332 1.00 3.81 H new ATOM 0 HE3 LYS A 6 15.621 -4.636 3.025 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 16.888 -6.169 1.798 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 15.584 -7.066 2.413 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 15.590 -6.583 0.785 1.00 4.58 H new ATOM 101 N TYR A 7 8.565 -5.870 0.570 1.00 0.92 N ATOM 102 CA TYR A 7 7.219 -6.130 1.010 1.00 0.79 C ATOM 103 C TYR A 7 6.196 -5.801 -0.067 1.00 0.68 C ATOM 104 O TYR A 7 5.849 -4.636 -0.254 1.00 0.66 O ATOM 105 CB TYR A 7 6.958 -5.289 2.239 1.00 0.97 C ATOM 106 CG TYR A 7 8.133 -5.257 3.151 1.00 1.07 C ATOM 107 CD1 TYR A 7 8.795 -6.415 3.493 1.00 1.30 C ATOM 108 CD2 TYR A 7 8.552 -4.064 3.696 1.00 1.17 C ATOM 109 CE1 TYR A 7 9.858 -6.388 4.355 1.00 1.48 C ATOM 110 CE2 TYR A 7 9.608 -4.014 4.551 1.00 1.31 C ATOM 111 CZ TYR A 7 10.345 -5.221 4.795 1.00 1.41 C ATOM 112 OH TYR A 7 11.337 -5.125 5.757 1.00 1.64 O ATOM 0 H TYR A 7 8.782 -4.883 0.435 1.00 0.92 H new ATOM 0 HA TYR A 7 7.119 -7.192 1.234 1.00 0.79 H new ATOM 0 HB2 TYR A 7 6.706 -4.273 1.936 1.00 0.97 H new ATOM 0 HB3 TYR A 7 6.095 -5.686 2.773 1.00 0.97 H new ATOM 0 HD1 TYR A 7 8.471 -7.357 3.076 1.00 1.30 H new ATOM 0 HD2 TYR A 7 8.033 -3.152 3.440 1.00 1.17 H new ATOM 0 HE1 TYR A 7 10.307 -7.314 4.682 1.00 1.48 H new ATOM 0 HE2 TYR A 7 9.885 -3.089 5.035 1.00 1.31 H new ATOM 0 HH TYR A 7 11.539 -4.181 5.925 1.00 1.64 H new ATOM 122 N PRO A 8 5.721 -6.818 -0.809 1.00 0.74 N ATOM 123 CA PRO A 8 4.599 -6.666 -1.746 1.00 0.77 C ATOM 124 C PRO A 8 3.394 -5.997 -1.097 1.00 0.68 C ATOM 125 O PRO A 8 2.595 -6.652 -0.427 1.00 0.72 O ATOM 126 CB PRO A 8 4.270 -8.113 -2.122 1.00 0.94 C ATOM 127 CG PRO A 8 5.568 -8.825 -2.004 1.00 1.02 C ATOM 128 CD PRO A 8 6.269 -8.189 -0.835 1.00 0.93 C ATOM 0 HA PRO A 8 4.851 -6.032 -2.596 1.00 0.77 H new ATOM 0 HB2 PRO A 8 3.521 -8.538 -1.454 1.00 0.94 H new ATOM 0 HB3 PRO A 8 3.869 -8.180 -3.134 1.00 0.94 H new ATOM 0 HG2 PRO A 8 5.417 -9.892 -1.838 1.00 1.02 H new ATOM 0 HG3 PRO A 8 6.156 -8.724 -2.917 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.064 -8.721 0.094 1.00 0.93 H new ATOM 0 HD3 PRO A 8 7.351 -8.186 -0.969 1.00 0.93 H new ATOM 136 N ILE A 9 3.265 -4.692 -1.286 1.00 0.68 N ATOM 137 CA ILE A 9 2.171 -3.963 -0.685 1.00 0.70 C ATOM 138 C ILE A 9 0.898 -4.205 -1.460 1.00 0.79 C ATOM 139 O ILE A 9 0.777 -3.855 -2.634 1.00 1.11 O ATOM 140 CB ILE A 9 2.446 -2.441 -0.532 1.00 0.84 C ATOM 141 CG1 ILE A 9 1.162 -1.618 -0.758 1.00 1.35 C ATOM 142 CG2 ILE A 9 3.568 -1.995 -1.440 1.00 1.32 C ATOM 143 CD1 ILE A 9 1.394 -0.145 -1.015 1.00 1.52 C ATOM 0 H ILE A 9 3.901 -4.125 -1.847 1.00 0.68 H new ATOM 0 HA ILE A 9 2.060 -4.347 0.329 1.00 0.70 H new ATOM 0 HB ILE A 9 2.769 -2.259 0.493 1.00 0.84 H new ATOM 0 HG12 ILE A 9 0.620 -2.040 -1.604 1.00 1.35 H new ATOM 0 HG13 ILE A 9 0.520 -1.724 0.116 1.00 1.35 H new ATOM 0 HG21 ILE A 9 3.737 -0.926 -1.311 1.00 1.32 H new ATOM 0 HG22 ILE A 9 4.478 -2.540 -1.188 1.00 1.32 H new ATOM 0 HG23 ILE A 9 3.299 -2.197 -2.477 1.00 1.32 H new ATOM 0 HD11 ILE A 9 0.436 0.354 -1.162 1.00 1.52 H new ATOM 0 HD12 ILE A 9 1.906 0.297 -0.160 1.00 1.52 H new ATOM 0 HD13 ILE A 9 2.008 -0.024 -1.908 1.00 1.52 H new ATOM 155 N SER A 10 -0.032 -4.837 -0.783 1.00 0.68 N ATOM 156 CA SER A 10 -1.289 -5.213 -1.376 1.00 0.79 C ATOM 157 C SER A 10 -2.322 -4.125 -1.137 1.00 0.87 C ATOM 158 O SER A 10 -2.529 -3.684 -0.005 1.00 0.97 O ATOM 159 CB SER A 10 -1.731 -6.540 -0.793 1.00 0.85 C ATOM 160 OG SER A 10 -0.669 -7.469 -0.872 1.00 1.45 O ATOM 0 H SER A 10 0.064 -5.104 0.197 1.00 0.68 H new ATOM 0 HA SER A 10 -1.178 -5.328 -2.454 1.00 0.79 H new ATOM 0 HB2 SER A 10 -2.037 -6.409 0.245 1.00 0.85 H new ATOM 0 HB3 SER A 10 -2.598 -6.916 -1.336 1.00 0.85 H new ATOM 0 HG SER A 10 -0.592 -7.950 -0.022 1.00 1.45 H new ATOM 166 N VAL A 11 -2.945 -3.686 -2.212 1.00 1.02 N ATOM 167 CA VAL A 11 -3.811 -2.518 -2.172 1.00 1.21 C ATOM 168 C VAL A 11 -5.272 -2.869 -2.448 1.00 1.30 C ATOM 169 O VAL A 11 -5.582 -3.513 -3.451 1.00 1.56 O ATOM 170 CB VAL A 11 -3.330 -1.446 -3.162 1.00 1.57 C ATOM 171 CG1 VAL A 11 -4.135 -0.167 -3.018 1.00 2.21 C ATOM 172 CG2 VAL A 11 -1.851 -1.187 -2.951 1.00 1.75 C ATOM 0 H VAL A 11 -2.869 -4.122 -3.131 1.00 1.02 H new ATOM 0 HA VAL A 11 -3.754 -2.120 -1.159 1.00 1.21 H new ATOM 0 HB VAL A 11 -3.483 -1.811 -4.178 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -3.772 0.573 -3.731 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -5.187 -0.375 -3.214 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -4.025 0.220 -2.005 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -1.511 -0.426 -3.654 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -1.684 -0.839 -1.931 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -1.293 -2.109 -3.116 1.00 1.75 H new ATOM 182 N CYS A 12 -6.153 -2.457 -1.537 1.00 1.34 N ATOM 183 CA CYS A 12 -7.570 -2.797 -1.621 1.00 1.64 C ATOM 184 C CYS A 12 -8.234 -2.192 -2.853 1.00 1.93 C ATOM 185 O CYS A 12 -8.329 -0.972 -3.001 1.00 2.04 O ATOM 186 CB CYS A 12 -8.269 -2.265 -0.364 1.00 1.81 C ATOM 187 SG CYS A 12 -10.076 -2.348 -0.400 1.00 2.24 S ATOM 0 H CYS A 12 -5.907 -1.885 -0.729 1.00 1.34 H new ATOM 0 HA CYS A 12 -7.658 -3.881 -1.698 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -7.912 -2.828 0.498 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -7.971 -1.228 -0.213 1.00 1.81 H new ATOM 0 HG CYS A 12 -10.569 -1.393 0.332 1.00 2.24 H new ATOM 192 N MET A 13 -8.677 -3.072 -3.744 1.00 2.37 N ATOM 193 CA MET A 13 -9.483 -2.692 -4.897 1.00 2.90 C ATOM 194 C MET A 13 -10.740 -3.558 -4.988 1.00 3.31 C ATOM 195 O MET A 13 -11.289 -3.738 -6.076 1.00 3.89 O ATOM 196 CB MET A 13 -8.671 -2.813 -6.191 1.00 3.36 C ATOM 197 CG MET A 13 -7.493 -1.854 -6.269 1.00 3.78 C ATOM 198 SD MET A 13 -6.609 -1.954 -7.840 1.00 4.53 S ATOM 199 CE MET A 13 -7.904 -1.493 -8.988 1.00 5.12 C ATOM 0 H MET A 13 -8.486 -4.072 -3.686 1.00 2.37 H new ATOM 0 HA MET A 13 -9.783 -1.652 -4.768 1.00 2.90 H new ATOM 0 HB2 MET A 13 -8.302 -3.835 -6.283 1.00 3.36 H new ATOM 0 HB3 MET A 13 -9.330 -2.634 -7.041 1.00 3.36 H new ATOM 0 HG2 MET A 13 -7.850 -0.835 -6.123 1.00 3.78 H new ATOM 0 HG3 MET A 13 -6.801 -2.069 -5.454 1.00 3.78 H new ATOM 0 HE1 MET A 13 -7.457 -1.131 -9.914 1.00 5.12 H new ATOM 0 HE2 MET A 13 -8.527 -2.361 -9.201 1.00 5.12 H new ATOM 0 HE3 MET A 13 -8.517 -0.706 -8.548 1.00 5.12 H new ATOM 209 N GLY A 14 -11.184 -4.110 -3.855 1.00 3.15 N ATOM 210 CA GLY A 14 -12.199 -5.161 -3.893 1.00 3.68 C ATOM 211 C GLY A 14 -13.553 -4.700 -4.412 1.00 3.86 C ATOM 212 O GLY A 14 -13.762 -3.516 -4.652 1.00 3.63 O ATOM 0 H GLY A 14 -10.864 -3.853 -2.921 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -11.839 -5.976 -4.522 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -12.326 -5.565 -2.889 1.00 3.68 H new ATOM 216 N THR A 15 -14.493 -5.639 -4.529 1.00 4.43 N ATOM 217 CA THR A 15 -15.790 -5.357 -5.142 1.00 4.67 C ATOM 218 C THR A 15 -16.611 -4.371 -4.308 1.00 4.26 C ATOM 219 O THR A 15 -17.176 -3.417 -4.841 1.00 4.19 O ATOM 220 CB THR A 15 -16.593 -6.661 -5.391 1.00 5.44 C ATOM 221 OG1 THR A 15 -17.864 -6.355 -5.975 1.00 5.88 O ATOM 222 CG2 THR A 15 -16.789 -7.461 -4.107 1.00 5.97 C ATOM 0 H THR A 15 -14.380 -6.600 -4.207 1.00 4.43 H new ATOM 0 HA THR A 15 -15.590 -4.890 -6.106 1.00 4.67 H new ATOM 0 HB THR A 15 -16.014 -7.276 -6.081 1.00 5.44 H new ATOM 0 HG1 THR A 15 -18.362 -7.185 -6.129 1.00 5.88 H new ATOM 0 HG21 THR A 15 -17.356 -8.366 -4.325 1.00 5.97 H new ATOM 0 HG22 THR A 15 -15.817 -7.732 -3.695 1.00 5.97 H new ATOM 0 HG23 THR A 15 -17.335 -6.857 -3.382 1.00 5.97 H new ATOM 230 N ALA A 16 -16.659 -4.599 -3.006 1.00 4.19 N ATOM 231 CA ALA A 16 -17.338 -3.700 -2.088 1.00 4.01 C ATOM 232 C ALA A 16 -16.558 -2.405 -1.951 1.00 3.32 C ATOM 233 O ALA A 16 -17.090 -1.308 -2.118 1.00 3.20 O ATOM 234 CB ALA A 16 -17.514 -4.363 -0.730 1.00 4.41 C ATOM 0 H ALA A 16 -16.231 -5.409 -2.557 1.00 4.19 H new ATOM 0 HA ALA A 16 -18.325 -3.470 -2.489 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -18.024 -3.677 -0.054 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -18.108 -5.270 -0.842 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -16.537 -4.617 -0.320 1.00 4.41 H new ATOM 240 N CYS A 17 -15.281 -2.568 -1.663 1.00 2.98 N ATOM 241 CA CYS A 17 -14.401 -1.471 -1.308 1.00 2.50 C ATOM 242 C CYS A 17 -14.264 -0.446 -2.442 1.00 2.22 C ATOM 243 O CYS A 17 -14.176 0.755 -2.191 1.00 2.18 O ATOM 244 CB CYS A 17 -13.036 -2.054 -0.963 1.00 2.33 C ATOM 245 SG CYS A 17 -13.099 -3.132 0.496 1.00 2.81 S ATOM 0 H CYS A 17 -14.820 -3.478 -1.669 1.00 2.98 H new ATOM 0 HA CYS A 17 -14.827 -0.941 -0.456 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -12.659 -2.620 -1.815 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -12.331 -1.242 -0.783 1.00 2.33 H new ATOM 0 HG CYS A 17 -11.890 -3.384 0.902 1.00 2.81 H new ATOM 250 N PHE A 18 -14.266 -0.923 -3.686 1.00 2.35 N ATOM 251 CA PHE A 18 -14.103 -0.057 -4.857 1.00 2.43 C ATOM 252 C PHE A 18 -15.238 0.963 -4.947 1.00 2.49 C ATOM 253 O PHE A 18 -15.040 2.096 -5.391 1.00 2.58 O ATOM 254 CB PHE A 18 -14.042 -0.900 -6.136 1.00 2.91 C ATOM 255 CG PHE A 18 -13.660 -0.126 -7.367 1.00 3.20 C ATOM 256 CD1 PHE A 18 -12.374 0.372 -7.516 1.00 3.33 C ATOM 257 CD2 PHE A 18 -14.581 0.100 -8.377 1.00 3.57 C ATOM 258 CE1 PHE A 18 -12.017 1.079 -8.648 1.00 3.84 C ATOM 259 CE2 PHE A 18 -14.230 0.805 -9.510 1.00 4.04 C ATOM 260 CZ PHE A 18 -12.947 1.298 -9.647 1.00 4.18 C ATOM 0 H PHE A 18 -14.379 -1.911 -3.912 1.00 2.35 H new ATOM 0 HA PHE A 18 -13.166 0.488 -4.749 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -13.325 -1.708 -5.991 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -15.015 -1.363 -6.299 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -11.643 0.205 -6.738 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -15.587 -0.281 -8.276 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -11.012 1.460 -8.752 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -14.958 0.971 -10.290 1.00 4.04 H new ATOM 0 HZ PHE A 18 -12.671 1.853 -10.532 1.00 4.18 H new ATOM 270 N VAL A 19 -16.411 0.561 -4.480 1.00 2.63 N ATOM 271 CA VAL A 19 -17.604 1.398 -4.525 1.00 2.75 C ATOM 272 C VAL A 19 -17.492 2.538 -3.510 1.00 2.50 C ATOM 273 O VAL A 19 -18.141 3.577 -3.643 1.00 2.61 O ATOM 274 CB VAL A 19 -18.883 0.572 -4.250 1.00 3.19 C ATOM 275 CG1 VAL A 19 -20.135 1.420 -4.431 1.00 3.59 C ATOM 276 CG2 VAL A 19 -18.933 -0.652 -5.153 1.00 3.65 C ATOM 0 H VAL A 19 -16.564 -0.355 -4.059 1.00 2.63 H new ATOM 0 HA VAL A 19 -17.679 1.816 -5.529 1.00 2.75 H new ATOM 0 HB VAL A 19 -18.850 0.238 -3.213 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -21.018 0.813 -4.231 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -20.108 2.261 -3.738 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -20.176 1.794 -5.454 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -19.839 -1.221 -4.945 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -18.935 -0.335 -6.196 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -18.061 -1.278 -4.966 1.00 3.65 H new ATOM 286 N LYS A 20 -16.648 2.341 -2.509 1.00 2.35 N ATOM 287 CA LYS A 20 -16.500 3.297 -1.413 1.00 2.40 C ATOM 288 C LYS A 20 -15.555 4.443 -1.782 1.00 2.13 C ATOM 289 O LYS A 20 -15.129 5.205 -0.912 1.00 2.30 O ATOM 290 CB LYS A 20 -15.953 2.587 -0.177 1.00 2.62 C ATOM 291 CG LYS A 20 -16.872 1.517 0.391 1.00 3.06 C ATOM 292 CD LYS A 20 -16.162 0.683 1.451 1.00 3.55 C ATOM 293 CE LYS A 20 -15.612 1.541 2.582 1.00 4.20 C ATOM 294 NZ LYS A 20 -16.690 2.147 3.409 1.00 4.79 N ATOM 0 H LYS A 20 -16.048 1.520 -2.430 1.00 2.35 H new ATOM 0 HA LYS A 20 -17.486 3.714 -1.209 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -14.996 2.130 -0.429 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -15.758 3.329 0.597 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -17.755 1.986 0.825 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -17.219 0.868 -0.413 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -16.856 -0.052 1.859 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -15.346 0.128 0.988 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -14.969 0.932 3.217 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -14.990 2.332 2.165 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -16.266 2.721 4.165 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -17.289 2.750 2.810 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -17.269 1.393 3.830 1.00 4.79 H new ATOM 308 N GLY A 21 -15.229 4.566 -3.062 1.00 1.87 N ATOM 309 CA GLY A 21 -14.333 5.624 -3.487 1.00 1.72 C ATOM 310 C GLY A 21 -12.880 5.204 -3.398 1.00 1.41 C ATOM 311 O GLY A 21 -11.990 6.033 -3.182 1.00 1.40 O ATOM 0 H GLY A 21 -15.566 3.958 -3.808 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -14.567 5.907 -4.513 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -14.494 6.507 -2.868 1.00 1.72 H new ATOM 315 N ALA A 22 -12.637 3.917 -3.616 1.00 1.30 N ATOM 316 CA ALA A 22 -11.326 3.334 -3.368 1.00 1.24 C ATOM 317 C ALA A 22 -10.303 3.803 -4.387 1.00 1.03 C ATOM 318 O ALA A 22 -9.106 3.789 -4.121 1.00 1.06 O ATOM 319 CB ALA A 22 -11.414 1.817 -3.374 1.00 1.46 C ATOM 0 H ALA A 22 -13.332 3.257 -3.965 1.00 1.30 H new ATOM 0 HA ALA A 22 -10.995 3.670 -2.385 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -10.427 1.395 -3.187 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -12.102 1.489 -2.595 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -11.776 1.477 -4.344 1.00 1.46 H new ATOM 325 N ASP A 23 -10.772 4.270 -5.531 1.00 1.00 N ATOM 326 CA ASP A 23 -9.869 4.735 -6.571 1.00 1.04 C ATOM 327 C ASP A 23 -8.946 5.817 -6.020 1.00 0.84 C ATOM 328 O ASP A 23 -7.727 5.714 -6.113 1.00 0.78 O ATOM 329 CB ASP A 23 -10.666 5.275 -7.766 1.00 1.37 C ATOM 330 CG ASP A 23 -9.782 5.806 -8.878 1.00 1.81 C ATOM 331 OD1 ASP A 23 -9.280 4.994 -9.688 1.00 2.42 O ATOM 332 OD2 ASP A 23 -9.574 7.036 -8.941 1.00 2.00 O ATOM 0 H ASP A 23 -11.763 4.337 -5.763 1.00 1.00 H new ATOM 0 HA ASP A 23 -9.262 3.895 -6.909 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -11.300 4.481 -8.161 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -11.328 6.071 -7.424 1.00 1.37 H new ATOM 337 N LYS A 24 -9.518 6.805 -5.358 1.00 0.83 N ATOM 338 CA LYS A 24 -8.735 7.944 -4.908 1.00 0.85 C ATOM 339 C LYS A 24 -7.737 7.547 -3.836 1.00 0.81 C ATOM 340 O LYS A 24 -6.594 8.008 -3.850 1.00 0.83 O ATOM 341 CB LYS A 24 -9.640 9.074 -4.406 1.00 1.04 C ATOM 342 CG LYS A 24 -10.335 9.843 -5.523 1.00 1.35 C ATOM 343 CD LYS A 24 -11.410 9.016 -6.210 1.00 1.89 C ATOM 344 CE LYS A 24 -11.772 9.598 -7.563 1.00 2.46 C ATOM 345 NZ LYS A 24 -10.645 9.490 -8.524 1.00 3.03 N ATOM 0 H LYS A 24 -10.509 6.844 -5.121 1.00 0.83 H new ATOM 0 HA LYS A 24 -8.175 8.310 -5.769 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -10.395 8.655 -3.741 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -9.044 9.769 -3.814 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -10.782 10.749 -5.114 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -9.595 10.157 -6.259 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -11.060 7.991 -6.334 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -12.298 8.975 -5.580 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -12.643 9.078 -7.962 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -12.052 10.645 -7.446 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -11.006 9.589 -9.494 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -9.953 10.243 -8.334 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -10.186 8.563 -8.418 1.00 3.03 H new ATOM 359 N VAL A 25 -8.141 6.674 -2.928 1.00 0.87 N ATOM 360 CA VAL A 25 -7.276 6.275 -1.852 1.00 1.01 C ATOM 361 C VAL A 25 -6.119 5.454 -2.369 1.00 0.81 C ATOM 362 O VAL A 25 -4.986 5.616 -1.924 1.00 0.74 O ATOM 363 CB VAL A 25 -8.039 5.513 -0.766 1.00 1.39 C ATOM 364 CG1 VAL A 25 -8.825 6.480 0.104 1.00 2.26 C ATOM 365 CG2 VAL A 25 -8.974 4.472 -1.341 1.00 1.53 C ATOM 0 H VAL A 25 -9.061 6.234 -2.922 1.00 0.87 H new ATOM 0 HA VAL A 25 -6.879 7.183 -1.399 1.00 1.01 H new ATOM 0 HB VAL A 25 -7.296 4.992 -0.162 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -9.363 5.924 0.872 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -8.140 7.183 0.578 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -9.537 7.028 -0.513 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -9.491 3.960 -0.530 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -9.705 4.957 -1.988 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -8.401 3.748 -1.920 1.00 1.53 H new ATOM 375 N VAL A 26 -6.395 4.566 -3.304 1.00 0.80 N ATOM 376 CA VAL A 26 -5.325 3.796 -3.905 1.00 0.81 C ATOM 377 C VAL A 26 -4.388 4.721 -4.683 1.00 0.67 C ATOM 378 O VAL A 26 -3.185 4.480 -4.745 1.00 0.70 O ATOM 379 CB VAL A 26 -5.818 2.635 -4.805 1.00 1.00 C ATOM 380 CG1 VAL A 26 -6.838 1.774 -4.073 1.00 1.57 C ATOM 381 CG2 VAL A 26 -6.382 3.151 -6.111 1.00 1.37 C ATOM 0 H VAL A 26 -7.330 4.363 -3.658 1.00 0.80 H new ATOM 0 HA VAL A 26 -4.785 3.325 -3.084 1.00 0.81 H new ATOM 0 HB VAL A 26 -4.956 2.011 -5.041 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -7.168 0.966 -4.726 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -6.382 1.353 -3.177 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -7.695 2.386 -3.791 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -6.719 2.311 -6.719 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -7.224 3.813 -5.908 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -5.610 3.701 -6.649 1.00 1.37 H new ATOM 391 N HIS A 27 -4.941 5.782 -5.291 1.00 0.63 N ATOM 392 CA HIS A 27 -4.109 6.769 -5.973 1.00 0.65 C ATOM 393 C HIS A 27 -3.138 7.381 -4.996 1.00 0.55 C ATOM 394 O HIS A 27 -1.974 7.630 -5.321 1.00 0.57 O ATOM 395 CB HIS A 27 -4.944 7.859 -6.646 1.00 0.78 C ATOM 396 CG HIS A 27 -4.119 8.756 -7.514 1.00 0.95 C ATOM 397 ND1 HIS A 27 -3.443 9.853 -7.033 1.00 1.01 N ATOM 398 CD2 HIS A 27 -3.821 8.683 -8.831 1.00 1.21 C ATOM 399 CE1 HIS A 27 -2.756 10.409 -8.006 1.00 1.24 C ATOM 400 NE2 HIS A 27 -2.968 9.720 -9.112 1.00 1.35 N ATOM 0 H HIS A 27 -5.943 5.972 -5.322 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.559 6.253 -6.760 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -5.726 7.395 -7.247 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -5.442 8.455 -5.881 1.00 0.78 H new ATOM 0 HD2 HIS A 27 -4.186 7.946 -9.531 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -2.125 11.281 -7.916 1.00 1.24 H new ATOM 0 HE2 HIS A 27 -2.564 9.925 -10.026 1.00 1.35 H new ATOM 409 N ALA A 28 -3.633 7.618 -3.797 1.00 0.52 N ATOM 410 CA ALA A 28 -2.797 8.099 -2.717 1.00 0.54 C ATOM 411 C ALA A 28 -1.627 7.148 -2.546 1.00 0.49 C ATOM 412 O ALA A 28 -0.486 7.574 -2.580 1.00 0.52 O ATOM 413 CB ALA A 28 -3.584 8.241 -1.423 1.00 0.65 C ATOM 0 H ALA A 28 -4.613 7.485 -3.547 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.425 9.093 -2.967 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -2.925 8.604 -0.634 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -4.400 8.949 -1.569 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -3.992 7.272 -1.137 1.00 0.65 H new ATOM 419 N PHE A 29 -1.936 5.849 -2.448 1.00 0.51 N ATOM 420 CA PHE A 29 -0.935 4.793 -2.347 1.00 0.59 C ATOM 421 C PHE A 29 0.123 4.915 -3.435 1.00 0.59 C ATOM 422 O PHE A 29 1.320 4.831 -3.164 1.00 0.66 O ATOM 423 CB PHE A 29 -1.623 3.442 -2.485 1.00 0.75 C ATOM 424 CG PHE A 29 -1.923 2.780 -1.187 1.00 0.91 C ATOM 425 CD1 PHE A 29 -0.902 2.487 -0.309 1.00 1.05 C ATOM 426 CD2 PHE A 29 -3.218 2.438 -0.850 1.00 1.49 C ATOM 427 CE1 PHE A 29 -1.162 1.866 0.884 1.00 1.40 C ATOM 428 CE2 PHE A 29 -3.487 1.814 0.350 1.00 1.98 C ATOM 429 CZ PHE A 29 -2.457 1.526 1.218 1.00 1.84 C ATOM 0 H PHE A 29 -2.896 5.504 -2.437 1.00 0.51 H new ATOM 0 HA PHE A 29 -0.444 4.885 -1.378 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -2.553 3.574 -3.037 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -0.991 2.783 -3.080 1.00 0.75 H new ATOM 0 HD1 PHE A 29 0.114 2.750 -0.564 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -4.026 2.661 -1.531 1.00 1.49 H new ATOM 0 HE1 PHE A 29 -0.353 1.642 1.564 1.00 1.40 H new ATOM 0 HE2 PHE A 29 -4.502 1.552 0.608 1.00 1.98 H new ATOM 0 HZ PHE A 29 -2.662 1.035 2.158 1.00 1.84 H new ATOM 439 N LYS A 30 -0.339 5.110 -4.663 1.00 0.62 N ATOM 440 CA LYS A 30 0.541 5.254 -5.815 1.00 0.74 C ATOM 441 C LYS A 30 1.644 6.271 -5.543 1.00 0.68 C ATOM 442 O LYS A 30 2.835 5.960 -5.595 1.00 0.79 O ATOM 443 CB LYS A 30 -0.305 5.650 -7.036 1.00 0.88 C ATOM 444 CG LYS A 30 0.475 6.201 -8.218 1.00 1.49 C ATOM 445 CD LYS A 30 1.486 5.209 -8.768 1.00 1.85 C ATOM 446 CE LYS A 30 2.100 5.719 -10.061 1.00 2.43 C ATOM 447 NZ LYS A 30 2.693 7.076 -9.906 1.00 2.85 N ATOM 0 H LYS A 30 -1.332 5.173 -4.888 1.00 0.62 H new ATOM 0 HA LYS A 30 1.037 4.304 -6.016 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -0.865 4.776 -7.368 1.00 0.88 H new ATOM 0 HB3 LYS A 30 -1.035 6.397 -6.724 1.00 0.88 H new ATOM 0 HG2 LYS A 30 -0.221 6.480 -9.009 1.00 1.49 H new ATOM 0 HG3 LYS A 30 0.993 7.110 -7.914 1.00 1.49 H new ATOM 0 HD2 LYS A 30 2.271 5.038 -8.031 1.00 1.85 H new ATOM 0 HD3 LYS A 30 1.000 4.249 -8.945 1.00 1.85 H new ATOM 0 HE2 LYS A 30 2.871 5.024 -10.394 1.00 2.43 H new ATOM 0 HE3 LYS A 30 1.336 5.745 -10.838 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 3.159 7.355 -10.793 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 1.942 7.759 -9.680 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 3.393 7.063 -9.137 1.00 2.85 H new ATOM 461 N GLU A 31 1.232 7.460 -5.192 1.00 0.61 N ATOM 462 CA GLU A 31 2.168 8.564 -4.975 1.00 0.73 C ATOM 463 C GLU A 31 2.759 8.525 -3.582 1.00 0.72 C ATOM 464 O GLU A 31 3.802 9.125 -3.322 1.00 0.83 O ATOM 465 CB GLU A 31 1.461 9.898 -5.237 1.00 0.87 C ATOM 466 CG GLU A 31 0.806 9.984 -6.608 1.00 1.24 C ATOM 467 CD GLU A 31 1.779 9.720 -7.742 1.00 1.84 C ATOM 468 OE1 GLU A 31 2.953 10.131 -7.633 1.00 2.21 O ATOM 469 OE2 GLU A 31 1.374 9.094 -8.741 1.00 2.23 O ATOM 0 H GLU A 31 0.252 7.703 -5.046 1.00 0.61 H new ATOM 0 HA GLU A 31 2.996 8.459 -5.676 1.00 0.73 H new ATOM 0 HB2 GLU A 31 0.701 10.053 -4.471 1.00 0.87 H new ATOM 0 HB3 GLU A 31 2.184 10.708 -5.138 1.00 0.87 H new ATOM 0 HG2 GLU A 31 -0.011 9.264 -6.661 1.00 1.24 H new ATOM 0 HG3 GLU A 31 0.367 10.974 -6.735 1.00 1.24 H new ATOM 476 N GLN A 32 2.092 7.825 -2.697 1.00 0.70 N ATOM 477 CA GLN A 32 2.552 7.657 -1.349 1.00 0.85 C ATOM 478 C GLN A 32 3.815 6.811 -1.314 1.00 0.92 C ATOM 479 O GLN A 32 4.573 6.872 -0.344 1.00 1.16 O ATOM 480 CB GLN A 32 1.442 7.085 -0.486 1.00 0.89 C ATOM 481 CG GLN A 32 1.594 5.625 -0.166 1.00 1.46 C ATOM 482 CD GLN A 32 1.840 5.396 1.303 1.00 1.62 C ATOM 483 OE1 GLN A 32 2.494 4.441 1.697 1.00 2.54 O ATOM 484 NE2 GLN A 32 1.286 6.273 2.127 1.00 1.18 N ATOM 0 H GLN A 32 1.209 7.355 -2.898 1.00 0.70 H new ATOM 0 HA GLN A 32 2.816 8.630 -0.934 1.00 0.85 H new ATOM 0 HB2 GLN A 32 1.398 7.646 0.447 1.00 0.89 H new ATOM 0 HB3 GLN A 32 0.489 7.236 -0.994 1.00 0.89 H new ATOM 0 HG2 GLN A 32 0.694 5.091 -0.471 1.00 1.46 H new ATOM 0 HG3 GLN A 32 2.422 5.211 -0.742 1.00 1.46 H new ATOM 0 HE21 GLN A 32 0.748 7.055 1.753 1.00 1.18 H new ATOM 0 HE22 GLN A 32 1.397 6.166 3.135 1.00 1.18 H new ATOM 493 N LEU A 33 4.028 6.011 -2.368 1.00 0.81 N ATOM 494 CA LEU A 33 5.318 5.373 -2.569 1.00 0.93 C ATOM 495 C LEU A 33 6.348 6.449 -2.451 1.00 1.07 C ATOM 496 O LEU A 33 7.250 6.383 -1.619 1.00 1.69 O ATOM 497 CB LEU A 33 5.428 4.756 -3.964 1.00 1.17 C ATOM 498 CG LEU A 33 6.470 3.642 -4.131 1.00 1.42 C ATOM 499 CD1 LEU A 33 6.612 3.276 -5.589 1.00 2.06 C ATOM 500 CD2 LEU A 33 7.841 4.007 -3.571 1.00 1.99 C ATOM 0 H LEU A 33 3.329 5.798 -3.080 1.00 0.81 H new ATOM 0 HA LEU A 33 5.451 4.577 -1.837 1.00 0.93 H new ATOM 0 HB2 LEU A 33 4.452 4.357 -4.240 1.00 1.17 H new ATOM 0 HB3 LEU A 33 5.659 5.551 -4.673 1.00 1.17 H new ATOM 0 HG LEU A 33 6.101 2.793 -3.556 1.00 1.42 H new ATOM 0 HD11 LEU A 33 7.354 2.485 -5.695 1.00 2.06 H new ATOM 0 HD12 LEU A 33 5.653 2.928 -5.972 1.00 2.06 H new ATOM 0 HD13 LEU A 33 6.932 4.151 -6.154 1.00 2.06 H new ATOM 0 HD21 LEU A 33 8.529 3.175 -3.722 1.00 1.99 H new ATOM 0 HD22 LEU A 33 8.221 4.890 -4.085 1.00 1.99 H new ATOM 0 HD23 LEU A 33 7.754 4.217 -2.505 1.00 1.99 H new ATOM 512 N LYS A 34 6.177 7.417 -3.351 1.00 0.94 N ATOM 513 CA LYS A 34 6.931 8.678 -3.408 1.00 1.45 C ATOM 514 C LYS A 34 8.379 8.447 -3.783 1.00 1.39 C ATOM 515 O LYS A 34 9.040 9.295 -4.383 1.00 1.76 O ATOM 516 CB LYS A 34 6.805 9.457 -2.093 1.00 2.17 C ATOM 517 CG LYS A 34 7.794 9.035 -1.007 1.00 2.88 C ATOM 518 CD LYS A 34 8.228 10.193 -0.126 1.00 3.44 C ATOM 519 CE LYS A 34 9.148 9.720 0.995 1.00 3.73 C ATOM 520 NZ LYS A 34 8.395 9.068 2.099 1.00 4.48 N ATOM 0 H LYS A 34 5.481 7.345 -4.093 1.00 0.94 H new ATOM 0 HA LYS A 34 6.491 9.289 -4.196 1.00 1.45 H new ATOM 0 HB2 LYS A 34 6.943 10.518 -2.300 1.00 2.17 H new ATOM 0 HB3 LYS A 34 5.792 9.336 -1.710 1.00 2.17 H new ATOM 0 HG2 LYS A 34 7.338 8.263 -0.387 1.00 2.88 H new ATOM 0 HG3 LYS A 34 8.673 8.591 -1.475 1.00 2.88 H new ATOM 0 HD2 LYS A 34 8.742 10.940 -0.731 1.00 3.44 H new ATOM 0 HD3 LYS A 34 7.350 10.677 0.301 1.00 3.44 H new ATOM 0 HE2 LYS A 34 9.879 9.019 0.592 1.00 3.73 H new ATOM 0 HE3 LYS A 34 9.705 10.570 1.389 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 8.831 9.315 3.010 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 7.408 9.396 2.087 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 8.418 8.036 1.973 1.00 4.48 H new ATOM 534 N ILE A 35 8.820 7.263 -3.437 1.00 1.35 N ATOM 535 CA ILE A 35 10.097 6.713 -3.802 1.00 1.63 C ATOM 536 C ILE A 35 11.270 7.594 -3.402 1.00 1.96 C ATOM 537 O ILE A 35 11.126 8.596 -2.701 1.00 2.64 O ATOM 538 CB ILE A 35 10.177 6.365 -5.301 1.00 2.12 C ATOM 539 CG1 ILE A 35 8.817 6.391 -5.983 1.00 2.74 C ATOM 540 CG2 ILE A 35 10.716 4.961 -5.417 1.00 2.59 C ATOM 541 CD1 ILE A 35 8.891 6.480 -7.491 1.00 3.76 C ATOM 0 H ILE A 35 8.267 6.626 -2.863 1.00 1.35 H new ATOM 0 HA ILE A 35 10.179 5.789 -3.230 1.00 1.63 H new ATOM 0 HB ILE A 35 10.812 7.107 -5.784 1.00 2.12 H new ATOM 0 HG12 ILE A 35 8.266 5.491 -5.708 1.00 2.74 H new ATOM 0 HG13 ILE A 35 8.248 7.241 -5.606 1.00 2.74 H new ATOM 0 HG21 ILE A 35 10.785 4.683 -6.469 1.00 2.59 H new ATOM 0 HG22 ILE A 35 11.706 4.913 -4.963 1.00 2.59 H new ATOM 0 HG23 ILE A 35 10.047 4.271 -4.903 1.00 2.59 H new ATOM 0 HD11 ILE A 35 7.883 6.494 -7.905 1.00 3.76 H new ATOM 0 HD12 ILE A 35 9.413 7.393 -7.776 1.00 3.76 H new ATOM 0 HD13 ILE A 35 9.431 5.617 -7.880 1.00 3.76 H new ATOM 553 N ASP A 36 12.432 7.170 -3.838 1.00 2.13 N ATOM 554 CA ASP A 36 13.691 7.753 -3.440 1.00 2.80 C ATOM 555 C ASP A 36 14.678 7.468 -4.534 1.00 3.12 C ATOM 556 O ASP A 36 15.290 8.367 -5.098 1.00 3.82 O ATOM 557 CB ASP A 36 14.171 7.103 -2.147 1.00 3.08 C ATOM 558 CG ASP A 36 15.325 7.847 -1.510 1.00 3.97 C ATOM 559 OD1 ASP A 36 16.487 7.543 -1.846 1.00 4.20 O ATOM 560 OD2 ASP A 36 15.079 8.738 -0.677 1.00 4.62 O ATOM 0 H ASP A 36 12.531 6.394 -4.493 1.00 2.13 H new ATOM 0 HA ASP A 36 13.586 8.825 -3.275 1.00 2.80 H new ATOM 0 HB2 ASP A 36 13.342 7.054 -1.441 1.00 3.08 H new ATOM 0 HB3 ASP A 36 14.476 6.077 -2.353 1.00 3.08 H new ATOM 565 N ILE A 37 14.749 6.176 -4.838 1.00 2.97 N ATOM 566 CA ILE A 37 15.621 5.617 -5.861 1.00 3.62 C ATOM 567 C ILE A 37 15.330 4.142 -6.017 1.00 3.68 C ATOM 568 O ILE A 37 16.135 3.383 -6.558 1.00 4.36 O ATOM 569 CB ILE A 37 17.095 5.717 -5.486 1.00 4.24 C ATOM 570 CG1 ILE A 37 17.210 5.431 -4.005 1.00 4.13 C ATOM 571 CG2 ILE A 37 17.718 7.053 -5.876 1.00 4.75 C ATOM 572 CD1 ILE A 37 18.560 4.909 -3.579 1.00 5.00 C ATOM 0 H ILE A 37 14.185 5.470 -4.365 1.00 2.97 H new ATOM 0 HA ILE A 37 15.432 6.184 -6.772 1.00 3.62 H new ATOM 0 HB ILE A 37 17.666 4.981 -6.051 1.00 4.24 H new ATOM 0 HG12 ILE A 37 16.996 6.346 -3.452 1.00 4.13 H new ATOM 0 HG13 ILE A 37 16.447 4.704 -3.726 1.00 4.13 H new ATOM 0 HG21 ILE A 37 18.768 7.064 -5.583 1.00 4.75 H new ATOM 0 HG22 ILE A 37 17.640 7.190 -6.955 1.00 4.75 H new ATOM 0 HG23 ILE A 37 17.192 7.862 -5.369 1.00 4.75 H new ATOM 0 HD11 ILE A 37 18.558 4.730 -2.504 1.00 5.00 H new ATOM 0 HD12 ILE A 37 18.771 3.976 -4.102 1.00 5.00 H new ATOM 0 HD13 ILE A 37 19.328 5.643 -3.823 1.00 5.00 H new ATOM 584 N GLY A 38 14.167 3.748 -5.558 1.00 3.22 N ATOM 585 CA GLY A 38 13.871 2.354 -5.414 1.00 3.64 C ATOM 586 C GLY A 38 12.462 2.195 -4.969 1.00 3.45 C ATOM 587 O GLY A 38 11.581 1.835 -5.740 1.00 4.13 O ATOM 0 H GLY A 38 13.414 4.377 -5.279 1.00 3.22 H new ATOM 0 HA2 GLY A 38 14.026 1.838 -6.361 1.00 3.64 H new ATOM 0 HA3 GLY A 38 14.547 1.900 -4.689 1.00 3.64 H new ATOM 591 N ASP A 39 12.270 2.576 -3.725 1.00 2.80 N ATOM 592 CA ASP A 39 10.995 2.526 -3.050 1.00 2.71 C ATOM 593 C ASP A 39 11.062 3.346 -1.813 1.00 2.33 C ATOM 594 O ASP A 39 11.888 3.098 -0.937 1.00 2.74 O ATOM 595 CB ASP A 39 10.574 1.115 -2.682 1.00 3.05 C ATOM 596 CG ASP A 39 10.061 0.288 -3.853 1.00 3.76 C ATOM 597 OD1 ASP A 39 8.899 0.494 -4.267 1.00 4.31 O ATOM 598 OD2 ASP A 39 10.817 -0.570 -4.361 1.00 4.14 O ATOM 0 H ASP A 39 13.021 2.940 -3.139 1.00 2.80 H new ATOM 0 HA ASP A 39 10.251 2.918 -3.744 1.00 2.71 H new ATOM 0 HB2 ASP A 39 11.424 0.600 -2.234 1.00 3.05 H new ATOM 0 HB3 ASP A 39 9.795 1.168 -1.921 1.00 3.05 H new ATOM 603 N VAL A 40 10.186 4.334 -1.813 1.00 1.99 N ATOM 604 CA VAL A 40 9.882 5.235 -0.701 1.00 2.05 C ATOM 605 C VAL A 40 11.080 5.972 -0.155 1.00 2.30 C ATOM 606 O VAL A 40 11.201 7.189 -0.260 1.00 2.96 O ATOM 607 CB VAL A 40 9.112 4.503 0.426 1.00 1.94 C ATOM 608 CG1 VAL A 40 9.809 3.281 1.004 1.00 2.24 C ATOM 609 CG2 VAL A 40 8.768 5.453 1.531 1.00 2.34 C ATOM 0 H VAL A 40 9.629 4.548 -2.640 1.00 1.99 H new ATOM 0 HA VAL A 40 9.235 6.004 -1.123 1.00 2.05 H new ATOM 0 HB VAL A 40 8.211 4.126 -0.059 1.00 1.94 H new ATOM 0 HG11 VAL A 40 9.187 2.843 1.785 1.00 2.24 H new ATOM 0 HG12 VAL A 40 9.971 2.547 0.214 1.00 2.24 H new ATOM 0 HG13 VAL A 40 10.769 3.576 1.428 1.00 2.24 H new ATOM 0 HG21 VAL A 40 8.227 4.921 2.313 1.00 2.34 H new ATOM 0 HG22 VAL A 40 9.683 5.876 1.945 1.00 2.34 H new ATOM 0 HG23 VAL A 40 8.143 6.255 1.140 1.00 2.34 H new ATOM 619 N THR A 41 11.937 5.204 0.389 1.00 2.14 N ATOM 620 CA THR A 41 13.148 5.672 1.049 1.00 2.64 C ATOM 621 C THR A 41 14.112 4.526 1.235 1.00 2.56 C ATOM 622 O THR A 41 15.225 4.570 0.711 1.00 2.86 O ATOM 623 CB THR A 41 12.858 6.366 2.409 1.00 3.16 C ATOM 624 OG1 THR A 41 11.944 7.455 2.228 1.00 3.46 O ATOM 625 CG2 THR A 41 14.140 6.890 3.038 1.00 3.83 C ATOM 0 H THR A 41 11.837 4.189 0.403 1.00 2.14 H new ATOM 0 HA THR A 41 13.598 6.425 0.402 1.00 2.64 H new ATOM 0 HB THR A 41 12.416 5.623 3.073 1.00 3.16 H new ATOM 0 HG1 THR A 41 11.898 7.689 1.277 1.00 3.46 H new ATOM 0 HG21 THR A 41 13.909 7.371 3.988 1.00 3.83 H new ATOM 0 HG22 THR A 41 14.827 6.061 3.208 1.00 3.83 H new ATOM 0 HG23 THR A 41 14.604 7.614 2.368 1.00 3.83 H new ATOM 633 N PRO A 42 13.729 3.466 1.959 1.00 2.63 N ATOM 634 CA PRO A 42 14.607 2.339 2.130 1.00 2.78 C ATOM 635 C PRO A 42 14.799 1.488 0.873 1.00 2.23 C ATOM 636 O PRO A 42 15.346 0.390 0.972 1.00 2.68 O ATOM 637 CB PRO A 42 13.972 1.519 3.262 1.00 3.58 C ATOM 638 CG PRO A 42 12.957 2.422 3.868 1.00 3.83 C ATOM 639 CD PRO A 42 12.510 3.315 2.755 1.00 3.17 C ATOM 0 HA PRO A 42 15.616 2.684 2.358 1.00 2.78 H new ATOM 0 HB2 PRO A 42 13.512 0.608 2.879 1.00 3.58 H new ATOM 0 HB3 PRO A 42 14.718 1.215 3.996 1.00 3.58 H new ATOM 0 HG2 PRO A 42 12.121 1.855 4.278 1.00 3.83 H new ATOM 0 HG3 PRO A 42 13.384 2.999 4.688 1.00 3.83 H new ATOM 0 HD2 PRO A 42 11.701 2.869 2.177 1.00 3.17 H new ATOM 0 HD3 PRO A 42 12.146 4.273 3.125 1.00 3.17 H new ATOM 647 N ASP A 43 14.295 1.946 -0.294 1.00 1.68 N ATOM 648 CA ASP A 43 14.747 1.425 -1.579 1.00 2.02 C ATOM 649 C ASP A 43 13.946 0.198 -1.938 1.00 1.92 C ATOM 650 O ASP A 43 13.904 -0.213 -3.092 1.00 2.45 O ATOM 651 CB ASP A 43 16.258 1.126 -1.558 1.00 2.73 C ATOM 652 CG ASP A 43 16.766 0.502 -2.841 1.00 3.63 C ATOM 653 OD1 ASP A 43 16.729 -0.744 -2.961 1.00 4.00 O ATOM 654 OD2 ASP A 43 17.227 1.250 -3.725 1.00 4.26 O ATOM 0 H ASP A 43 13.580 2.671 -0.361 1.00 1.68 H new ATOM 0 HA ASP A 43 14.584 2.183 -2.345 1.00 2.02 H new ATOM 0 HB2 ASP A 43 16.802 2.053 -1.373 1.00 2.73 H new ATOM 0 HB3 ASP A 43 16.477 0.457 -0.726 1.00 2.73 H new ATOM 659 N GLY A 44 13.262 -0.354 -0.953 1.00 1.56 N ATOM 660 CA GLY A 44 12.371 -1.441 -1.246 1.00 1.72 C ATOM 661 C GLY A 44 11.482 -1.828 -0.091 1.00 1.52 C ATOM 662 O GLY A 44 11.347 -3.001 0.229 1.00 2.01 O ATOM 0 H GLY A 44 13.308 -0.073 0.026 1.00 1.56 H new ATOM 0 HA2 GLY A 44 11.747 -1.168 -2.097 1.00 1.72 H new ATOM 0 HA3 GLY A 44 12.958 -2.309 -1.547 1.00 1.72 H new ATOM 666 N ARG A 45 10.875 -0.838 0.536 1.00 1.08 N ATOM 667 CA ARG A 45 9.838 -1.082 1.511 1.00 1.04 C ATOM 668 C ARG A 45 8.579 -1.532 0.803 1.00 0.95 C ATOM 669 O ARG A 45 7.798 -2.328 1.312 1.00 1.30 O ATOM 670 CB ARG A 45 9.560 0.205 2.262 1.00 1.03 C ATOM 671 CG ARG A 45 10.252 0.283 3.610 1.00 1.37 C ATOM 672 CD ARG A 45 9.589 -0.630 4.626 1.00 1.78 C ATOM 673 NE ARG A 45 10.480 -0.952 5.738 1.00 2.21 N ATOM 674 CZ ARG A 45 10.142 -0.858 7.021 1.00 2.73 C ATOM 675 NH1 ARG A 45 8.976 -0.317 7.373 1.00 3.14 N ATOM 676 NH2 ARG A 45 10.992 -1.271 7.953 1.00 3.34 N ATOM 0 H ARG A 45 11.087 0.148 0.383 1.00 1.08 H new ATOM 0 HA ARG A 45 10.158 -1.857 2.208 1.00 1.04 H new ATOM 0 HB2 ARG A 45 9.878 1.049 1.650 1.00 1.03 H new ATOM 0 HB3 ARG A 45 8.485 0.305 2.409 1.00 1.03 H new ATOM 0 HG2 ARG A 45 11.300 0.006 3.499 1.00 1.37 H new ATOM 0 HG3 ARG A 45 10.230 1.311 3.973 1.00 1.37 H new ATOM 0 HD2 ARG A 45 8.689 -0.151 5.010 1.00 1.78 H new ATOM 0 HD3 ARG A 45 9.275 -1.551 4.135 1.00 1.78 H new ATOM 0 HE ARG A 45 11.423 -1.270 5.516 1.00 2.21 H new ATOM 0 HH11 ARG A 45 8.337 0.028 6.657 1.00 3.14 H new ATOM 0 HH12 ARG A 45 8.723 -0.248 8.359 1.00 3.14 H new ATOM 0 HH21 ARG A 45 11.897 -1.657 7.683 1.00 3.34 H new ATOM 0 HH22 ARG A 45 10.740 -1.202 8.939 1.00 3.34 H new ATOM 690 N PHE A 46 8.414 -1.005 -0.389 1.00 0.77 N ATOM 691 CA PHE A 46 7.247 -1.235 -1.183 1.00 0.81 C ATOM 692 C PHE A 46 7.448 -2.351 -2.200 1.00 0.98 C ATOM 693 O PHE A 46 8.563 -2.643 -2.615 1.00 1.61 O ATOM 694 CB PHE A 46 6.940 0.030 -1.956 1.00 1.33 C ATOM 695 CG PHE A 46 6.293 1.147 -1.199 1.00 1.09 C ATOM 696 CD1 PHE A 46 4.940 1.123 -0.894 1.00 1.28 C ATOM 697 CD2 PHE A 46 7.029 2.264 -0.872 1.00 1.27 C ATOM 698 CE1 PHE A 46 4.343 2.189 -0.253 1.00 1.77 C ATOM 699 CE2 PHE A 46 6.436 3.341 -0.250 1.00 1.79 C ATOM 700 CZ PHE A 46 5.092 3.302 0.066 1.00 2.07 C ATOM 0 H PHE A 46 9.102 -0.397 -0.833 1.00 0.77 H new ATOM 0 HA PHE A 46 6.440 -1.521 -0.508 1.00 0.81 H new ATOM 0 HB2 PHE A 46 7.872 0.403 -2.380 1.00 1.33 H new ATOM 0 HB3 PHE A 46 6.292 -0.233 -2.792 1.00 1.33 H new ATOM 0 HD1 PHE A 46 4.347 0.261 -1.161 1.00 1.28 H new ATOM 0 HD2 PHE A 46 8.083 2.296 -1.106 1.00 1.27 H new ATOM 0 HE1 PHE A 46 3.293 2.152 -0.002 1.00 1.77 H new ATOM 0 HE2 PHE A 46 7.022 4.216 -0.010 1.00 1.79 H new ATOM 0 HZ PHE A 46 4.628 4.142 0.562 1.00 2.07 H new ATOM 710 N SER A 47 6.341 -2.973 -2.551 1.00 0.83 N ATOM 711 CA SER A 47 6.210 -3.769 -3.752 1.00 1.07 C ATOM 712 C SER A 47 4.746 -3.726 -4.141 1.00 1.07 C ATOM 713 O SER A 47 4.031 -4.717 -4.057 1.00 1.22 O ATOM 714 CB SER A 47 6.701 -5.201 -3.522 1.00 1.34 C ATOM 715 OG SER A 47 6.444 -6.028 -4.643 1.00 1.91 O ATOM 0 H SER A 47 5.487 -2.937 -1.994 1.00 0.83 H new ATOM 0 HA SER A 47 6.828 -3.372 -4.558 1.00 1.07 H new ATOM 0 HB2 SER A 47 7.771 -5.190 -3.315 1.00 1.34 H new ATOM 0 HB3 SER A 47 6.210 -5.617 -2.642 1.00 1.34 H new ATOM 0 HG SER A 47 5.481 -6.041 -4.826 1.00 1.91 H new ATOM 721 N ILE A 48 4.315 -2.535 -4.522 1.00 1.27 N ATOM 722 CA ILE A 48 2.904 -2.232 -4.687 1.00 1.50 C ATOM 723 C ILE A 48 2.228 -3.120 -5.736 1.00 1.43 C ATOM 724 O ILE A 48 2.587 -3.099 -6.912 1.00 1.75 O ATOM 725 CB ILE A 48 2.701 -0.730 -5.033 1.00 2.21 C ATOM 726 CG1 ILE A 48 3.502 -0.318 -6.264 1.00 2.84 C ATOM 727 CG2 ILE A 48 3.088 0.162 -3.869 1.00 2.84 C ATOM 728 CD1 ILE A 48 2.662 -0.248 -7.502 1.00 3.19 C ATOM 0 H ILE A 48 4.934 -1.751 -4.726 1.00 1.27 H new ATOM 0 HA ILE A 48 2.424 -2.446 -3.732 1.00 1.50 H new ATOM 0 HB ILE A 48 1.639 -0.604 -5.246 1.00 2.21 H new ATOM 0 HG12 ILE A 48 3.961 0.655 -6.085 1.00 2.84 H new ATOM 0 HG13 ILE A 48 4.313 -1.029 -6.420 1.00 2.84 H new ATOM 0 HG21 ILE A 48 2.934 1.206 -4.144 1.00 2.84 H new ATOM 0 HG22 ILE A 48 2.471 -0.080 -3.004 1.00 2.84 H new ATOM 0 HG23 ILE A 48 4.138 0.003 -3.622 1.00 2.84 H new ATOM 0 HD11 ILE A 48 3.283 0.050 -8.347 1.00 3.19 H new ATOM 0 HD12 ILE A 48 2.224 -1.226 -7.700 1.00 3.19 H new ATOM 0 HD13 ILE A 48 1.866 0.484 -7.361 1.00 3.19 H new ATOM 740 N ASP A 49 1.290 -3.953 -5.295 1.00 1.31 N ATOM 741 CA ASP A 49 0.411 -4.653 -6.225 1.00 1.69 C ATOM 742 C ASP A 49 -0.857 -5.182 -5.555 1.00 1.64 C ATOM 743 O ASP A 49 -0.896 -5.512 -4.367 1.00 1.41 O ATOM 744 CB ASP A 49 1.136 -5.790 -6.964 1.00 2.12 C ATOM 745 CG ASP A 49 1.812 -6.791 -6.051 1.00 2.77 C ATOM 746 OD1 ASP A 49 1.090 -7.634 -5.469 1.00 3.22 O ATOM 747 OD2 ASP A 49 3.048 -6.710 -5.891 1.00 3.31 O ATOM 0 H ASP A 49 1.120 -4.158 -4.310 1.00 1.31 H new ATOM 0 HA ASP A 49 0.109 -3.906 -6.959 1.00 1.69 H new ATOM 0 HB2 ASP A 49 0.418 -6.316 -7.593 1.00 2.12 H new ATOM 0 HB3 ASP A 49 1.884 -5.358 -7.628 1.00 2.12 H new ATOM 752 N THR A 50 -1.913 -5.125 -6.339 1.00 2.02 N ATOM 753 CA THR A 50 -3.190 -5.782 -6.087 1.00 2.18 C ATOM 754 C THR A 50 -3.087 -7.229 -5.563 1.00 2.22 C ATOM 755 O THR A 50 -3.802 -7.597 -4.642 1.00 2.15 O ATOM 756 CB THR A 50 -4.006 -5.800 -7.389 1.00 2.76 C ATOM 757 OG1 THR A 50 -3.772 -4.587 -8.118 1.00 3.22 O ATOM 758 CG2 THR A 50 -5.493 -5.945 -7.102 1.00 3.25 C ATOM 0 H THR A 50 -1.910 -4.596 -7.211 1.00 2.02 H new ATOM 0 HA THR A 50 -3.668 -5.202 -5.297 1.00 2.18 H new ATOM 0 HB THR A 50 -3.687 -6.657 -7.982 1.00 2.76 H new ATOM 0 HG1 THR A 50 -4.291 -4.599 -8.949 1.00 3.22 H new ATOM 0 HG21 THR A 50 -6.046 -5.955 -8.041 1.00 3.25 H new ATOM 0 HG22 THR A 50 -5.671 -6.878 -6.567 1.00 3.25 H new ATOM 0 HG23 THR A 50 -5.829 -5.107 -6.492 1.00 3.25 H new ATOM 766 N LEU A 51 -2.187 -8.023 -6.150 1.00 2.53 N ATOM 767 CA LEU A 51 -2.393 -9.478 -6.301 1.00 2.91 C ATOM 768 C LEU A 51 -2.757 -10.246 -5.018 1.00 2.86 C ATOM 769 O LEU A 51 -3.616 -11.129 -5.064 1.00 3.11 O ATOM 770 CB LEU A 51 -1.130 -10.099 -6.902 1.00 3.32 C ATOM 771 CG LEU A 51 -0.678 -9.494 -8.233 1.00 3.88 C ATOM 772 CD1 LEU A 51 0.600 -10.162 -8.715 1.00 4.31 C ATOM 773 CD2 LEU A 51 -1.775 -9.620 -9.279 1.00 4.45 C ATOM 0 H LEU A 51 -1.303 -7.687 -6.532 1.00 2.53 H new ATOM 0 HA LEU A 51 -3.263 -9.574 -6.950 1.00 2.91 H new ATOM 0 HB2 LEU A 51 -0.318 -10.001 -6.182 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -1.302 -11.166 -7.045 1.00 3.32 H new ATOM 0 HG LEU A 51 -0.475 -8.435 -8.077 1.00 3.88 H new ATOM 0 HD11 LEU A 51 0.907 -9.719 -9.663 1.00 4.31 H new ATOM 0 HD12 LEU A 51 1.387 -10.018 -7.975 1.00 4.31 H new ATOM 0 HD13 LEU A 51 0.423 -11.229 -8.853 1.00 4.31 H new ATOM 0 HD21 LEU A 51 -1.434 -9.184 -10.218 1.00 4.45 H new ATOM 0 HD22 LEU A 51 -2.012 -10.673 -9.433 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -2.666 -9.094 -8.937 1.00 4.45 H new ATOM 785 N ARG A 52 -2.124 -9.951 -3.895 1.00 2.70 N ATOM 786 CA ARG A 52 -2.517 -10.581 -2.626 1.00 2.89 C ATOM 787 C ARG A 52 -3.936 -10.157 -2.241 1.00 2.74 C ATOM 788 O ARG A 52 -4.837 -10.972 -2.025 1.00 3.03 O ATOM 789 CB ARG A 52 -1.543 -10.208 -1.511 1.00 3.01 C ATOM 790 CG ARG A 52 -0.079 -10.428 -1.862 1.00 3.73 C ATOM 791 CD ARG A 52 0.290 -11.902 -1.904 1.00 4.23 C ATOM 792 NE ARG A 52 1.692 -12.088 -2.274 1.00 4.78 N ATOM 793 CZ ARG A 52 2.687 -12.214 -1.395 1.00 5.52 C ATOM 794 NH1 ARG A 52 2.434 -12.275 -0.086 1.00 5.84 N ATOM 795 NH2 ARG A 52 3.940 -12.308 -1.827 1.00 6.26 N ATOM 0 H ARG A 52 -1.348 -9.292 -3.825 1.00 2.70 H new ATOM 0 HA ARG A 52 -2.492 -11.662 -2.761 1.00 2.89 H new ATOM 0 HB2 ARG A 52 -1.689 -9.159 -1.252 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -1.784 -10.792 -0.623 1.00 3.01 H new ATOM 0 HG2 ARG A 52 0.132 -9.975 -2.831 1.00 3.73 H new ATOM 0 HG3 ARG A 52 0.548 -9.920 -1.130 1.00 3.73 H new ATOM 0 HD2 ARG A 52 0.106 -12.353 -0.929 1.00 4.23 H new ATOM 0 HD3 ARG A 52 -0.349 -12.419 -2.620 1.00 4.23 H new ATOM 0 HE ARG A 52 1.924 -12.124 -3.267 1.00 4.78 H new ATOM 0 HH11 ARG A 52 1.472 -12.225 0.250 1.00 5.84 H new ATOM 0 HH12 ARG A 52 3.202 -12.371 0.578 1.00 5.84 H new ATOM 0 HH21 ARG A 52 4.138 -12.284 -2.827 1.00 6.26 H new ATOM 0 HH22 ARG A 52 4.704 -12.404 -1.158 1.00 6.26 H new ATOM 809 N CYS A 53 -4.069 -8.849 -2.149 1.00 2.45 N ATOM 810 CA CYS A 53 -5.273 -8.140 -1.739 1.00 2.49 C ATOM 811 C CYS A 53 -6.427 -8.303 -2.744 1.00 2.65 C ATOM 812 O CYS A 53 -6.232 -8.799 -3.857 1.00 2.79 O ATOM 813 CB CYS A 53 -4.961 -6.675 -1.485 1.00 2.60 C ATOM 814 SG CYS A 53 -6.329 -5.779 -0.743 1.00 3.04 S ATOM 0 H CYS A 53 -3.301 -8.215 -2.369 1.00 2.45 H new ATOM 0 HA CYS A 53 -5.616 -8.591 -0.808 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -4.091 -6.603 -0.832 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -4.692 -6.199 -2.428 1.00 2.60 H new ATOM 0 HG CYS A 53 -5.883 -4.698 -0.175 1.00 3.04 H new ATOM 819 N VAL A 54 -7.639 -7.913 -2.317 1.00 2.91 N ATOM 820 CA VAL A 54 -8.896 -8.204 -3.021 1.00 3.32 C ATOM 821 C VAL A 54 -9.208 -9.689 -2.906 1.00 3.50 C ATOM 822 O VAL A 54 -9.903 -10.296 -3.725 1.00 4.01 O ATOM 823 CB VAL A 54 -8.852 -7.761 -4.513 1.00 3.67 C ATOM 824 CG1 VAL A 54 -10.231 -7.835 -5.160 1.00 4.32 C ATOM 825 CG2 VAL A 54 -8.293 -6.351 -4.644 1.00 3.77 C ATOM 0 H VAL A 54 -7.774 -7.378 -1.459 1.00 2.91 H new ATOM 0 HA VAL A 54 -9.690 -7.626 -2.548 1.00 3.32 H new ATOM 0 HB VAL A 54 -8.192 -8.453 -5.036 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -10.162 -7.519 -6.201 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -10.599 -8.860 -5.116 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -10.919 -7.179 -4.626 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -8.272 -6.064 -5.695 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -8.925 -5.656 -4.091 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -7.281 -6.322 -4.240 1.00 3.77 H new ATOM 835 N GLY A 55 -8.679 -10.259 -1.842 1.00 3.31 N ATOM 836 CA GLY A 55 -8.881 -11.649 -1.557 1.00 3.81 C ATOM 837 C GLY A 55 -9.666 -11.888 -0.279 1.00 3.97 C ATOM 838 O GLY A 55 -9.126 -12.468 0.660 1.00 4.19 O ATOM 0 H GLY A 55 -8.102 -9.768 -1.160 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -9.408 -12.112 -2.392 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -7.912 -12.142 -1.479 1.00 3.81 H new ATOM 842 N GLY A 56 -10.939 -11.472 -0.225 1.00 4.09 N ATOM 843 CA GLY A 56 -11.751 -11.848 0.927 1.00 4.39 C ATOM 844 C GLY A 56 -11.262 -11.300 2.266 1.00 4.05 C ATOM 845 O GLY A 56 -10.996 -12.081 3.183 1.00 4.42 O ATOM 0 H GLY A 56 -11.406 -10.903 -0.931 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -12.772 -11.504 0.761 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -11.787 -12.936 0.988 1.00 4.39 H new ATOM 849 N CYS A 57 -11.142 -9.975 2.411 1.00 3.52 N ATOM 850 CA CYS A 57 -10.337 -9.399 3.493 1.00 3.24 C ATOM 851 C CYS A 57 -11.142 -8.305 4.185 1.00 3.09 C ATOM 852 O CYS A 57 -10.988 -8.071 5.385 1.00 3.16 O ATOM 853 CB CYS A 57 -9.154 -8.600 2.946 1.00 2.99 C ATOM 854 SG CYS A 57 -8.480 -9.200 1.395 1.00 3.26 S ATOM 0 H CYS A 57 -11.586 -9.289 1.801 1.00 3.52 H new ATOM 0 HA CYS A 57 -10.038 -10.235 4.126 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -9.466 -7.564 2.812 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -8.360 -8.599 3.693 1.00 2.99 H new ATOM 0 HG CYS A 57 -7.487 -8.444 1.032 1.00 3.26 H new ATOM 859 N ALA A 58 -11.994 -7.657 3.399 1.00 3.13 N ATOM 860 CA ALA A 58 -12.598 -6.369 3.733 1.00 3.16 C ATOM 861 C ALA A 58 -13.192 -6.263 5.141 1.00 3.34 C ATOM 862 O ALA A 58 -13.280 -5.153 5.668 1.00 3.37 O ATOM 863 CB ALA A 58 -13.671 -6.039 2.708 1.00 3.64 C ATOM 0 H ALA A 58 -12.291 -8.018 2.493 1.00 3.13 H new ATOM 0 HA ALA A 58 -11.778 -5.651 3.713 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -14.125 -5.079 2.953 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -13.223 -5.986 1.716 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -14.436 -6.815 2.719 1.00 3.64 H new ATOM 869 N LEU A 59 -13.635 -7.358 5.768 1.00 3.64 N ATOM 870 CA LEU A 59 -14.184 -7.215 7.118 1.00 3.95 C ATOM 871 C LEU A 59 -13.083 -6.956 8.156 1.00 3.73 C ATOM 872 O LEU A 59 -13.356 -6.889 9.357 1.00 4.11 O ATOM 873 CB LEU A 59 -14.974 -8.468 7.512 1.00 4.52 C ATOM 874 CG LEU A 59 -16.183 -8.782 6.631 1.00 4.95 C ATOM 875 CD1 LEU A 59 -16.890 -10.033 7.130 1.00 5.44 C ATOM 876 CD2 LEU A 59 -17.145 -7.605 6.606 1.00 5.35 C ATOM 0 H LEU A 59 -13.627 -8.304 5.388 1.00 3.64 H new ATOM 0 HA LEU A 59 -14.850 -6.353 7.105 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -14.299 -9.324 7.493 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -15.315 -8.354 8.541 1.00 4.52 H new ATOM 0 HG LEU A 59 -15.832 -8.962 5.615 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -17.749 -10.244 6.493 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -16.200 -10.877 7.101 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -17.228 -9.876 8.154 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -17.999 -7.847 5.974 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -17.490 -7.396 7.618 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -16.636 -6.727 6.208 1.00 5.35 H new ATOM 888 N ALA A 60 -11.853 -6.798 7.692 1.00 3.22 N ATOM 889 CA ALA A 60 -10.795 -6.138 8.441 1.00 3.14 C ATOM 890 C ALA A 60 -10.358 -4.910 7.658 1.00 2.75 C ATOM 891 O ALA A 60 -10.583 -4.859 6.452 1.00 2.52 O ATOM 892 CB ALA A 60 -9.626 -7.087 8.661 1.00 3.17 C ATOM 0 H ALA A 60 -11.558 -7.129 6.773 1.00 3.22 H new ATOM 0 HA ALA A 60 -11.159 -5.839 9.424 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -8.844 -6.577 9.223 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -9.965 -7.958 9.221 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -9.230 -7.407 7.697 1.00 3.17 H new ATOM 898 N PRO A 61 -9.729 -3.902 8.272 1.00 2.94 N ATOM 899 CA PRO A 61 -9.009 -2.914 7.488 1.00 2.76 C ATOM 900 C PRO A 61 -7.685 -3.507 7.023 1.00 2.12 C ATOM 901 O PRO A 61 -6.860 -3.911 7.852 1.00 2.13 O ATOM 902 CB PRO A 61 -8.771 -1.758 8.473 1.00 3.40 C ATOM 903 CG PRO A 61 -9.472 -2.137 9.743 1.00 3.83 C ATOM 904 CD PRO A 61 -9.675 -3.627 9.707 1.00 3.56 C ATOM 0 HA PRO A 61 -9.547 -2.591 6.597 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -7.705 -1.608 8.647 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -9.164 -0.822 8.076 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -8.879 -1.850 10.611 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -10.428 -1.620 9.825 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -8.858 -4.160 10.192 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -10.594 -3.924 10.212 1.00 3.56 H new ATOM 912 N ILE A 62 -7.457 -3.554 5.722 1.00 1.88 N ATOM 913 CA ILE A 62 -6.205 -4.091 5.221 1.00 1.44 C ATOM 914 C ILE A 62 -5.297 -3.004 4.657 1.00 1.43 C ATOM 915 O ILE A 62 -5.736 -2.151 3.886 1.00 1.92 O ATOM 916 CB ILE A 62 -6.430 -5.200 4.160 1.00 1.76 C ATOM 917 CG1 ILE A 62 -5.094 -5.835 3.759 1.00 2.26 C ATOM 918 CG2 ILE A 62 -7.151 -4.655 2.933 1.00 2.41 C ATOM 919 CD1 ILE A 62 -5.226 -6.960 2.754 1.00 2.69 C ATOM 0 H ILE A 62 -8.109 -3.233 5.006 1.00 1.88 H new ATOM 0 HA ILE A 62 -5.705 -4.537 6.081 1.00 1.44 H new ATOM 0 HB ILE A 62 -7.063 -5.967 4.606 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -4.447 -5.063 3.343 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -4.601 -6.216 4.653 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -7.293 -5.457 2.209 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -8.122 -4.256 3.228 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -6.555 -3.861 2.483 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -4.238 -7.357 2.521 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -5.846 -7.752 3.174 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -5.689 -6.581 1.843 1.00 2.69 H new ATOM 931 N VAL A 63 -4.036 -3.030 5.059 1.00 1.10 N ATOM 932 CA VAL A 63 -2.983 -2.388 4.298 1.00 1.04 C ATOM 933 C VAL A 63 -1.818 -3.353 4.317 1.00 0.79 C ATOM 934 O VAL A 63 -1.350 -3.707 5.374 1.00 0.90 O ATOM 935 CB VAL A 63 -2.553 -1.033 4.909 1.00 1.33 C ATOM 936 CG1 VAL A 63 -1.608 -0.299 3.979 1.00 1.73 C ATOM 937 CG2 VAL A 63 -3.761 -0.165 5.232 1.00 1.87 C ATOM 0 H VAL A 63 -3.719 -3.491 5.912 1.00 1.10 H new ATOM 0 HA VAL A 63 -3.331 -2.166 3.289 1.00 1.04 H new ATOM 0 HB VAL A 63 -2.029 -1.242 5.841 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -1.319 0.651 4.429 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -0.719 -0.906 3.811 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -2.106 -0.113 3.027 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -3.426 0.780 5.660 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -4.324 0.029 4.319 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -4.399 -0.682 5.949 1.00 1.87 H new ATOM 947 N MET A 64 -1.369 -3.850 3.194 1.00 0.71 N ATOM 948 CA MET A 64 -0.377 -4.891 3.260 1.00 0.62 C ATOM 949 C MET A 64 0.914 -4.436 2.628 1.00 0.58 C ATOM 950 O MET A 64 0.880 -3.732 1.640 1.00 0.71 O ATOM 951 CB MET A 64 -0.921 -6.126 2.554 1.00 0.74 C ATOM 952 CG MET A 64 -0.177 -7.389 2.903 1.00 0.74 C ATOM 953 SD MET A 64 -0.801 -8.826 2.004 1.00 0.93 S ATOM 954 CE MET A 64 0.059 -10.167 2.822 1.00 1.65 C ATOM 0 H MET A 64 -1.659 -3.566 2.258 1.00 0.71 H new ATOM 0 HA MET A 64 -0.164 -5.131 4.302 1.00 0.62 H new ATOM 0 HB2 MET A 64 -1.973 -6.249 2.812 1.00 0.74 H new ATOM 0 HB3 MET A 64 -0.873 -5.970 1.476 1.00 0.74 H new ATOM 0 HG2 MET A 64 0.882 -7.257 2.681 1.00 0.74 H new ATOM 0 HG3 MET A 64 -0.258 -7.571 3.975 1.00 0.74 H new ATOM 0 HE1 MET A 64 -0.624 -11.005 2.962 1.00 1.65 H new ATOM 0 HE2 MET A 64 0.903 -10.485 2.210 1.00 1.65 H new ATOM 0 HE3 MET A 64 0.421 -9.828 3.793 1.00 1.65 H new ATOM 964 N VAL A 65 2.037 -4.750 3.254 1.00 0.53 N ATOM 965 CA VAL A 65 3.297 -4.851 2.541 1.00 0.52 C ATOM 966 C VAL A 65 3.852 -6.228 2.816 1.00 0.54 C ATOM 967 O VAL A 65 4.111 -6.544 3.959 1.00 0.60 O ATOM 968 CB VAL A 65 4.332 -3.798 2.992 1.00 0.61 C ATOM 969 CG1 VAL A 65 4.238 -2.520 2.184 1.00 0.76 C ATOM 970 CG2 VAL A 65 4.149 -3.499 4.454 1.00 0.74 C ATOM 0 H VAL A 65 2.100 -4.939 4.254 1.00 0.53 H new ATOM 0 HA VAL A 65 3.111 -4.675 1.482 1.00 0.52 H new ATOM 0 HB VAL A 65 5.324 -4.217 2.821 1.00 0.61 H new ATOM 0 HG11 VAL A 65 4.985 -1.810 2.538 1.00 0.76 H new ATOM 0 HG12 VAL A 65 4.417 -2.741 1.132 1.00 0.76 H new ATOM 0 HG13 VAL A 65 3.244 -2.088 2.300 1.00 0.76 H new ATOM 0 HG21 VAL A 65 4.882 -2.755 4.768 1.00 0.74 H new ATOM 0 HG22 VAL A 65 3.144 -3.112 4.623 1.00 0.74 H new ATOM 0 HG23 VAL A 65 4.288 -4.412 5.032 1.00 0.74 H new ATOM 980 N GLY A 66 4.002 -7.051 1.795 1.00 0.58 N ATOM 981 CA GLY A 66 4.528 -8.376 1.981 1.00 0.69 C ATOM 982 C GLY A 66 3.793 -9.114 3.064 1.00 0.75 C ATOM 983 O GLY A 66 2.672 -8.757 3.447 1.00 1.10 O ATOM 0 H GLY A 66 3.765 -6.818 0.831 1.00 0.58 H new ATOM 0 HA2 GLY A 66 4.455 -8.932 1.046 1.00 0.69 H new ATOM 0 HA3 GLY A 66 5.587 -8.316 2.234 1.00 0.69 H new ATOM 987 N GLU A 67 4.450 -10.091 3.607 1.00 0.91 N ATOM 988 CA GLU A 67 3.959 -10.752 4.802 1.00 1.04 C ATOM 989 C GLU A 67 4.312 -9.894 6.015 1.00 1.02 C ATOM 990 O GLU A 67 4.714 -10.398 7.063 1.00 1.22 O ATOM 991 CB GLU A 67 4.549 -12.159 4.956 1.00 1.30 C ATOM 992 CG GLU A 67 4.109 -13.146 3.883 1.00 1.80 C ATOM 993 CD GLU A 67 5.002 -13.129 2.662 1.00 2.46 C ATOM 994 OE1 GLU A 67 6.083 -13.753 2.708 1.00 2.99 O ATOM 995 OE2 GLU A 67 4.627 -12.506 1.644 1.00 3.01 O ATOM 0 H GLU A 67 5.332 -10.458 3.249 1.00 0.91 H new ATOM 0 HA GLU A 67 2.878 -10.865 4.721 1.00 1.04 H new ATOM 0 HB2 GLU A 67 5.637 -12.087 4.943 1.00 1.30 H new ATOM 0 HB3 GLU A 67 4.268 -12.553 5.933 1.00 1.30 H new ATOM 0 HG2 GLU A 67 4.098 -14.151 4.304 1.00 1.80 H new ATOM 0 HG3 GLU A 67 3.087 -12.915 3.582 1.00 1.80 H new ATOM 1002 N LYS A 68 4.174 -8.580 5.847 1.00 0.86 N ATOM 1003 CA LYS A 68 4.462 -7.639 6.908 1.00 0.93 C ATOM 1004 C LYS A 68 3.153 -7.051 7.427 1.00 0.87 C ATOM 1005 O LYS A 68 3.065 -6.677 8.591 1.00 1.06 O ATOM 1006 CB LYS A 68 5.403 -6.506 6.427 1.00 0.94 C ATOM 1007 CG LYS A 68 6.602 -6.941 5.570 1.00 1.04 C ATOM 1008 CD LYS A 68 7.436 -8.012 6.259 1.00 1.33 C ATOM 1009 CE LYS A 68 7.969 -7.530 7.598 1.00 1.94 C ATOM 1010 NZ LYS A 68 8.830 -8.546 8.252 1.00 2.62 N ATOM 0 H LYS A 68 3.862 -8.149 4.977 1.00 0.86 H new ATOM 0 HA LYS A 68 4.974 -8.171 7.710 1.00 0.93 H new ATOM 0 HB2 LYS A 68 4.813 -5.790 5.854 1.00 0.94 H new ATOM 0 HB3 LYS A 68 5.781 -5.979 7.303 1.00 0.94 H new ATOM 0 HG2 LYS A 68 6.245 -7.320 4.612 1.00 1.04 H new ATOM 0 HG3 LYS A 68 7.228 -6.075 5.357 1.00 1.04 H new ATOM 0 HD2 LYS A 68 6.830 -8.906 6.408 1.00 1.33 H new ATOM 0 HD3 LYS A 68 8.269 -8.295 5.616 1.00 1.33 H new ATOM 0 HE2 LYS A 68 8.538 -6.612 7.452 1.00 1.94 H new ATOM 0 HE3 LYS A 68 7.134 -7.286 8.254 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 9.172 -8.177 9.162 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 8.280 -9.414 8.415 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 9.642 -8.760 7.638 1.00 2.62 H new ATOM 1024 N VAL A 69 2.142 -7.025 6.534 1.00 0.69 N ATOM 1025 CA VAL A 69 0.771 -6.500 6.812 1.00 0.67 C ATOM 1026 C VAL A 69 0.716 -5.275 7.744 1.00 0.75 C ATOM 1027 O VAL A 69 0.908 -5.373 8.959 1.00 0.98 O ATOM 1028 CB VAL A 69 -0.199 -7.592 7.323 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -0.582 -8.518 6.186 1.00 1.44 C ATOM 1030 CG2 VAL A 69 0.393 -8.389 8.477 1.00 1.51 C ATOM 0 H VAL A 69 2.248 -7.372 5.581 1.00 0.69 H new ATOM 0 HA VAL A 69 0.438 -6.158 5.832 1.00 0.67 H new ATOM 0 HB VAL A 69 -1.091 -7.091 7.700 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -1.265 -9.284 6.554 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -1.071 -7.944 5.399 1.00 1.44 H new ATOM 0 HG13 VAL A 69 0.314 -8.993 5.786 1.00 1.44 H new ATOM 0 HG21 VAL A 69 -0.323 -9.144 8.803 1.00 1.51 H new ATOM 0 HG22 VAL A 69 1.311 -8.877 8.149 1.00 1.51 H new ATOM 0 HG23 VAL A 69 0.615 -7.718 9.306 1.00 1.51 H new ATOM 1040 N TYR A 70 0.379 -4.127 7.162 1.00 0.69 N ATOM 1041 CA TYR A 70 0.419 -2.845 7.866 1.00 0.82 C ATOM 1042 C TYR A 70 -0.949 -2.167 7.951 1.00 0.90 C ATOM 1043 O TYR A 70 -2.009 -2.738 7.624 1.00 0.92 O ATOM 1044 CB TYR A 70 1.389 -1.880 7.175 1.00 0.80 C ATOM 1045 CG TYR A 70 2.833 -2.193 7.462 1.00 0.85 C ATOM 1046 CD1 TYR A 70 3.251 -3.495 7.586 1.00 1.34 C ATOM 1047 CD2 TYR A 70 3.778 -1.191 7.584 1.00 1.00 C ATOM 1048 CE1 TYR A 70 4.557 -3.803 7.825 1.00 1.43 C ATOM 1049 CE2 TYR A 70 5.092 -1.485 7.819 1.00 1.12 C ATOM 1050 CZ TYR A 70 5.485 -2.793 7.944 1.00 1.11 C ATOM 1051 OH TYR A 70 6.806 -3.090 8.185 1.00 1.28 O ATOM 0 H TYR A 70 0.071 -4.057 6.192 1.00 0.69 H new ATOM 0 HA TYR A 70 0.753 -3.072 8.878 1.00 0.82 H new ATOM 0 HB2 TYR A 70 1.222 -1.915 6.098 1.00 0.80 H new ATOM 0 HB3 TYR A 70 1.172 -0.862 7.498 1.00 0.80 H new ATOM 0 HD1 TYR A 70 2.529 -4.293 7.492 1.00 1.34 H new ATOM 0 HD2 TYR A 70 3.473 -0.159 7.492 1.00 1.00 H new ATOM 0 HE1 TYR A 70 4.862 -4.834 7.921 1.00 1.43 H new ATOM 0 HE2 TYR A 70 5.818 -0.690 7.906 1.00 1.12 H new ATOM 0 HH TYR A 70 7.323 -2.259 8.239 1.00 1.28 H new ATOM 1061 N GLY A 71 -0.895 -0.924 8.391 1.00 1.04 N ATOM 1062 CA GLY A 71 -2.064 -0.099 8.489 1.00 1.17 C ATOM 1063 C GLY A 71 -1.713 1.330 8.168 1.00 1.20 C ATOM 1064 O GLY A 71 -2.091 2.245 8.890 1.00 1.49 O ATOM 0 H GLY A 71 -0.034 -0.466 8.689 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -2.831 -0.457 7.802 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -2.481 -0.163 9.494 1.00 1.17 H new ATOM 1068 N ASN A 72 -0.963 1.509 7.078 1.00 1.02 N ATOM 1069 CA ASN A 72 -0.543 2.837 6.633 1.00 1.05 C ATOM 1070 C ASN A 72 -1.723 3.568 5.966 1.00 1.32 C ATOM 1071 O ASN A 72 -1.639 4.741 5.595 1.00 1.83 O ATOM 1072 CB ASN A 72 0.710 2.727 5.734 1.00 0.86 C ATOM 1073 CG ASN A 72 0.469 3.247 4.342 1.00 0.90 C ATOM 1074 OD1 ASN A 72 0.069 2.509 3.455 1.00 1.55 O ATOM 1075 ND2 ASN A 72 0.699 4.525 4.148 1.00 1.31 N ATOM 0 H ASN A 72 -0.634 0.746 6.486 1.00 1.02 H new ATOM 0 HA ASN A 72 -0.250 3.445 7.489 1.00 1.05 H new ATOM 0 HB2 ASN A 72 1.530 3.283 6.189 1.00 0.86 H new ATOM 0 HB3 ASN A 72 1.024 1.685 5.680 1.00 0.86 H new ATOM 0 HD21 ASN A 72 0.544 4.937 3.228 1.00 1.31 H new ATOM 0 HD22 ASN A 72 1.033 5.106 4.917 1.00 1.31 H new ATOM 1082 N VAL A 73 -2.850 2.856 5.921 1.00 1.43 N ATOM 1083 CA VAL A 73 -4.170 3.387 5.548 1.00 1.78 C ATOM 1084 C VAL A 73 -4.216 3.891 4.109 1.00 1.54 C ATOM 1085 O VAL A 73 -3.339 3.582 3.311 1.00 2.08 O ATOM 1086 CB VAL A 73 -4.687 4.496 6.497 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -6.159 4.260 6.795 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -3.892 4.558 7.792 1.00 3.06 C ATOM 0 H VAL A 73 -2.874 1.862 6.150 1.00 1.43 H new ATOM 0 HA VAL A 73 -4.837 2.530 5.644 1.00 1.78 H new ATOM 0 HB VAL A 73 -4.558 5.455 5.995 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -6.525 5.040 7.463 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -6.727 4.283 5.865 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -6.282 3.287 7.271 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -4.290 5.350 8.426 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -3.969 3.603 8.312 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -2.846 4.765 7.567 1.00 3.06 H new ATOM 1098 N THR A 74 -5.270 4.648 3.778 1.00 1.27 N ATOM 1099 CA THR A 74 -5.561 4.984 2.390 1.00 1.39 C ATOM 1100 C THR A 74 -5.984 6.464 2.184 1.00 1.32 C ATOM 1101 O THR A 74 -5.489 7.111 1.262 1.00 1.60 O ATOM 1102 CB THR A 74 -6.649 4.039 1.810 1.00 1.90 C ATOM 1103 OG1 THR A 74 -7.943 4.374 2.330 1.00 2.46 O ATOM 1104 CG2 THR A 74 -6.361 2.595 2.176 1.00 2.49 C ATOM 0 H THR A 74 -5.929 5.035 4.453 1.00 1.27 H new ATOM 0 HA THR A 74 -4.625 4.846 1.849 1.00 1.39 H new ATOM 0 HB THR A 74 -6.636 4.161 0.727 1.00 1.90 H new ATOM 0 HG1 THR A 74 -8.614 3.769 1.951 1.00 2.46 H new ATOM 0 HG21 THR A 74 -7.136 1.952 1.759 1.00 2.49 H new ATOM 0 HG22 THR A 74 -5.392 2.304 1.772 1.00 2.49 H new ATOM 0 HG23 THR A 74 -6.348 2.490 3.261 1.00 2.49 H new ATOM 1112 N PRO A 75 -6.886 7.050 3.019 1.00 1.58 N ATOM 1113 CA PRO A 75 -7.442 8.377 2.747 1.00 1.81 C ATOM 1114 C PRO A 75 -6.610 9.523 3.326 1.00 1.51 C ATOM 1115 O PRO A 75 -6.952 10.083 4.369 1.00 1.78 O ATOM 1116 CB PRO A 75 -8.809 8.304 3.425 1.00 2.39 C ATOM 1117 CG PRO A 75 -8.619 7.390 4.590 1.00 2.65 C ATOM 1118 CD PRO A 75 -7.446 6.493 4.266 1.00 2.23 C ATOM 0 HA PRO A 75 -7.472 8.594 1.679 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -9.141 9.290 3.748 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -9.567 7.920 2.743 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -8.428 7.960 5.499 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -9.518 6.799 4.767 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -6.709 6.498 5.069 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -7.763 5.459 4.131 1.00 2.23 H new ATOM 1126 N GLY A 76 -5.507 9.855 2.661 1.00 1.33 N ATOM 1127 CA GLY A 76 -4.695 10.995 3.068 1.00 1.40 C ATOM 1128 C GLY A 76 -3.796 10.691 4.252 1.00 1.19 C ATOM 1129 O GLY A 76 -2.718 11.276 4.398 1.00 1.24 O ATOM 0 H GLY A 76 -5.158 9.354 1.844 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -4.081 11.316 2.226 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -5.350 11.829 3.321 1.00 1.40 H new ATOM 1133 N GLN A 77 -4.195 9.699 5.041 1.00 1.05 N ATOM 1134 CA GLN A 77 -3.516 9.385 6.291 1.00 1.07 C ATOM 1135 C GLN A 77 -2.242 8.691 5.922 1.00 0.83 C ATOM 1136 O GLN A 77 -1.257 8.681 6.648 1.00 0.84 O ATOM 1137 CB GLN A 77 -4.372 8.461 7.161 1.00 1.23 C ATOM 1138 CG GLN A 77 -5.811 8.913 7.311 1.00 1.61 C ATOM 1139 CD GLN A 77 -6.579 8.069 8.303 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -6.637 8.389 9.490 1.00 1.86 O ATOM 1141 NE2 GLN A 77 -7.145 6.966 7.835 1.00 1.87 N ATOM 0 H GLN A 77 -4.991 9.095 4.834 1.00 1.05 H new ATOM 0 HA GLN A 77 -3.330 10.294 6.863 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -4.360 7.460 6.731 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -3.920 8.389 8.150 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -5.830 9.954 7.632 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -6.306 8.869 6.341 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -7.073 6.737 6.844 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -7.652 6.346 8.466 1.00 1.87 H new ATOM 1150 N VAL A 78 -2.302 8.185 4.719 1.00 0.69 N ATOM 1151 CA VAL A 78 -1.265 7.454 4.084 1.00 0.59 C ATOM 1152 C VAL A 78 0.090 8.095 4.291 1.00 0.55 C ATOM 1153 O VAL A 78 0.964 7.481 4.859 1.00 0.52 O ATOM 1154 CB VAL A 78 -1.571 7.387 2.588 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -2.607 6.331 2.294 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -2.029 8.739 2.076 1.00 0.97 C ATOM 0 H VAL A 78 -3.130 8.284 4.131 1.00 0.69 H new ATOM 0 HA VAL A 78 -1.225 6.457 4.523 1.00 0.59 H new ATOM 0 HB VAL A 78 -0.653 7.113 2.068 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -2.806 6.305 1.223 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -2.237 5.358 2.618 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -3.528 6.566 2.828 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -2.242 8.671 1.009 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -2.931 9.043 2.607 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -1.244 9.476 2.243 1.00 0.97 H new ATOM 1166 N LYS A 79 0.226 9.358 3.899 1.00 0.66 N ATOM 1167 CA LYS A 79 1.535 9.989 3.789 1.00 0.76 C ATOM 1168 C LYS A 79 2.261 9.910 5.115 1.00 0.71 C ATOM 1169 O LYS A 79 3.440 9.598 5.194 1.00 0.69 O ATOM 1170 CB LYS A 79 1.384 11.460 3.387 1.00 1.01 C ATOM 1171 CG LYS A 79 0.562 11.683 2.129 1.00 1.56 C ATOM 1172 CD LYS A 79 0.343 13.167 1.873 1.00 1.70 C ATOM 1173 CE LYS A 79 -0.453 13.812 3.001 1.00 1.81 C ATOM 1174 NZ LYS A 79 -0.524 15.292 2.865 1.00 2.13 N ATOM 0 H LYS A 79 -0.556 9.965 3.652 1.00 0.66 H new ATOM 0 HA LYS A 79 2.108 9.463 3.025 1.00 0.76 H new ATOM 0 HB2 LYS A 79 0.921 12.004 4.210 1.00 1.01 H new ATOM 0 HB3 LYS A 79 2.376 11.888 3.240 1.00 1.01 H new ATOM 0 HG2 LYS A 79 1.070 11.235 1.275 1.00 1.56 H new ATOM 0 HG3 LYS A 79 -0.401 11.182 2.227 1.00 1.56 H new ATOM 0 HD2 LYS A 79 1.306 13.667 1.773 1.00 1.70 H new ATOM 0 HD3 LYS A 79 -0.185 13.301 0.929 1.00 1.70 H new ATOM 0 HE2 LYS A 79 -1.463 13.401 3.012 1.00 1.81 H new ATOM 0 HE3 LYS A 79 0.005 13.558 3.957 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 -1.075 15.687 3.654 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 0.437 15.689 2.881 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 -0.984 15.536 1.965 1.00 2.13 H new ATOM 1188 N LYS A 80 1.513 10.157 6.152 1.00 0.77 N ATOM 1189 CA LYS A 80 2.061 10.276 7.476 1.00 0.85 C ATOM 1190 C LYS A 80 2.162 8.928 8.104 1.00 0.77 C ATOM 1191 O LYS A 80 3.162 8.590 8.737 1.00 0.79 O ATOM 1192 CB LYS A 80 1.167 11.207 8.280 1.00 1.14 C ATOM 1193 CG LYS A 80 0.164 11.963 7.413 1.00 1.18 C ATOM 1194 CD LYS A 80 -1.266 11.525 7.672 1.00 1.40 C ATOM 1195 CE LYS A 80 -1.890 12.313 8.818 1.00 2.03 C ATOM 1196 NZ LYS A 80 -3.312 11.944 9.054 1.00 2.41 N ATOM 0 H LYS A 80 0.502 10.282 6.105 1.00 0.77 H new ATOM 0 HA LYS A 80 3.067 10.694 7.443 1.00 0.85 H new ATOM 0 HB2 LYS A 80 0.628 10.627 9.029 1.00 1.14 H new ATOM 0 HB3 LYS A 80 1.788 11.924 8.818 1.00 1.14 H new ATOM 0 HG2 LYS A 80 0.255 13.032 7.605 1.00 1.18 H new ATOM 0 HG3 LYS A 80 0.405 11.806 6.362 1.00 1.18 H new ATOM 0 HD2 LYS A 80 -1.860 11.663 6.768 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -1.285 10.461 7.907 1.00 1.40 H new ATOM 0 HE2 LYS A 80 -1.317 12.139 9.729 1.00 2.03 H new ATOM 0 HE3 LYS A 80 -1.826 13.379 8.599 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -3.690 12.507 9.842 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 -3.867 12.134 8.195 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 -3.374 10.933 9.290 1.00 2.41 H new ATOM 1210 N ILE A 81 1.129 8.157 7.908 1.00 0.76 N ATOM 1211 CA ILE A 81 1.123 6.798 8.381 1.00 0.81 C ATOM 1212 C ILE A 81 2.145 5.980 7.584 1.00 0.70 C ATOM 1213 O ILE A 81 2.479 4.879 7.949 1.00 0.84 O ATOM 1214 CB ILE A 81 -0.285 6.172 8.323 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -1.298 7.070 9.040 1.00 1.08 C ATOM 1216 CG2 ILE A 81 -0.280 4.805 8.986 1.00 1.07 C ATOM 1217 CD1 ILE A 81 -0.982 7.300 10.502 1.00 1.23 C ATOM 0 H ILE A 81 0.279 8.445 7.424 1.00 0.76 H new ATOM 0 HA ILE A 81 1.410 6.792 9.432 1.00 0.81 H new ATOM 0 HB ILE A 81 -0.569 6.069 7.276 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -1.340 8.033 8.531 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -2.288 6.622 8.958 1.00 1.08 H new ATOM 0 HG21 ILE A 81 -1.280 4.374 8.938 1.00 1.07 H new ATOM 0 HG22 ILE A 81 0.422 4.152 8.468 1.00 1.07 H new ATOM 0 HG23 ILE A 81 0.022 4.907 10.028 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -1.743 7.945 10.942 1.00 1.23 H new ATOM 0 HD12 ILE A 81 -0.969 6.344 11.026 1.00 1.23 H new ATOM 0 HD13 ILE A 81 -0.006 7.777 10.593 1.00 1.23 H new ATOM 1229 N LEU A 82 2.616 6.541 6.470 1.00 0.54 N ATOM 1230 CA LEU A 82 3.738 5.994 5.694 1.00 0.54 C ATOM 1231 C LEU A 82 4.995 5.917 6.551 1.00 0.59 C ATOM 1232 O LEU A 82 5.977 5.294 6.166 1.00 0.65 O ATOM 1233 CB LEU A 82 3.957 6.875 4.459 1.00 0.51 C ATOM 1234 CG LEU A 82 5.224 6.638 3.641 1.00 0.63 C ATOM 1235 CD1 LEU A 82 5.152 5.326 2.894 1.00 0.79 C ATOM 1236 CD2 LEU A 82 5.445 7.780 2.667 1.00 0.76 C ATOM 0 H LEU A 82 2.228 7.397 6.074 1.00 0.54 H new ATOM 0 HA LEU A 82 3.506 4.979 5.371 1.00 0.54 H new ATOM 0 HB2 LEU A 82 3.100 6.746 3.797 1.00 0.51 H new ATOM 0 HB3 LEU A 82 3.956 7.916 4.783 1.00 0.51 H new ATOM 0 HG LEU A 82 6.066 6.592 4.332 1.00 0.63 H new ATOM 0 HD11 LEU A 82 6.068 5.183 2.320 1.00 0.79 H new ATOM 0 HD12 LEU A 82 5.039 4.508 3.605 1.00 0.79 H new ATOM 0 HD13 LEU A 82 4.298 5.339 2.217 1.00 0.79 H new ATOM 0 HD21 LEU A 82 6.352 7.597 2.091 1.00 0.76 H new ATOM 0 HD22 LEU A 82 4.594 7.851 1.990 1.00 0.76 H new ATOM 0 HD23 LEU A 82 5.548 8.714 3.219 1.00 0.76 H new ATOM 1248 N ALA A 83 4.975 6.580 7.707 1.00 0.62 N ATOM 1249 CA ALA A 83 5.954 6.272 8.751 1.00 0.73 C ATOM 1250 C ALA A 83 5.966 4.764 9.029 1.00 0.74 C ATOM 1251 O ALA A 83 6.970 4.207 9.476 1.00 0.88 O ATOM 1252 CB ALA A 83 5.654 7.045 10.025 1.00 0.84 C ATOM 0 H ALA A 83 4.310 7.316 7.942 1.00 0.62 H new ATOM 0 HA ALA A 83 6.940 6.576 8.399 1.00 0.73 H new ATOM 0 HB1 ALA A 83 6.396 6.798 10.784 1.00 0.84 H new ATOM 0 HB2 ALA A 83 5.689 8.115 9.818 1.00 0.84 H new ATOM 0 HB3 ALA A 83 4.661 6.778 10.388 1.00 0.84 H new ATOM 1258 N GLU A 84 4.829 4.120 8.757 1.00 0.64 N ATOM 1259 CA GLU A 84 4.716 2.673 8.754 1.00 0.72 C ATOM 1260 C GLU A 84 5.613 2.092 7.681 1.00 0.72 C ATOM 1261 O GLU A 84 6.438 1.215 7.941 1.00 0.89 O ATOM 1262 CB GLU A 84 3.271 2.270 8.452 1.00 0.82 C ATOM 1263 CG GLU A 84 2.353 2.200 9.662 1.00 1.27 C ATOM 1264 CD GLU A 84 2.548 0.945 10.481 1.00 1.49 C ATOM 1265 OE1 GLU A 84 1.937 -0.090 10.147 1.00 2.09 O ATOM 1266 OE2 GLU A 84 3.329 0.982 11.457 1.00 1.93 O ATOM 0 H GLU A 84 3.957 4.599 8.532 1.00 0.64 H new ATOM 0 HA GLU A 84 5.013 2.294 9.732 1.00 0.72 H new ATOM 0 HB2 GLU A 84 2.853 2.981 7.740 1.00 0.82 H new ATOM 0 HB3 GLU A 84 3.277 1.296 7.963 1.00 0.82 H new ATOM 0 HG2 GLU A 84 2.528 3.070 10.294 1.00 1.27 H new ATOM 0 HG3 GLU A 84 1.317 2.252 9.328 1.00 1.27 H new ATOM 1273 N TYR A 85 5.451 2.617 6.478 1.00 0.66 N ATOM 1274 CA TYR A 85 6.068 2.080 5.312 1.00 0.80 C ATOM 1275 C TYR A 85 7.471 2.643 5.088 1.00 1.09 C ATOM 1276 O TYR A 85 7.626 3.609 4.316 1.00 1.77 O ATOM 1277 CB TYR A 85 5.141 2.370 4.146 1.00 0.75 C ATOM 1278 CG TYR A 85 4.030 1.418 4.069 1.00 0.68 C ATOM 1279 CD1 TYR A 85 3.916 0.455 4.988 1.00 0.76 C ATOM 1280 CD2 TYR A 85 3.175 1.423 3.031 1.00 0.71 C ATOM 1281 CE1 TYR A 85 2.975 -0.501 4.901 1.00 0.84 C ATOM 1282 CE2 TYR A 85 2.198 0.473 2.939 1.00 0.76 C ATOM 1283 CZ TYR A 85 2.104 -0.498 3.876 1.00 0.80 C ATOM 1284 OH TYR A 85 1.150 -1.483 3.775 1.00 0.96 O ATOM 1285 OXT TYR A 85 8.418 2.113 5.705 1.00 1.53 O ATOM 0 H TYR A 85 4.876 3.440 6.298 1.00 0.66 H new ATOM 0 HA TYR A 85 6.213 1.005 5.422 1.00 0.80 H new ATOM 0 HB2 TYR A 85 4.744 3.381 4.243 1.00 0.75 H new ATOM 0 HB3 TYR A 85 5.709 2.338 3.216 1.00 0.75 H new ATOM 0 HD1 TYR A 85 4.599 0.444 5.824 1.00 0.76 H new ATOM 0 HD2 TYR A 85 3.261 2.181 2.267 1.00 0.71 H new ATOM 0 HE1 TYR A 85 2.918 -1.272 5.655 1.00 0.84 H new ATOM 0 HE2 TYR A 85 1.499 0.497 2.116 1.00 0.76 H new ATOM 0 HH TYR A 85 1.065 -1.761 2.839 1.00 0.96 H new