USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=22 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 34 LYS NZ :NH3+ 166:sc= 1.23 (180deg=0) USER MOD Set 1.2: A 41 THR OG1 : rot -62:sc= 1.09 USER MOD Set 2.1: A 12 CYS SG : rot -50:sc= -1.8 USER MOD Set 2.2: A 17 CYS SG : rot 177:sc= -0.3 USER MOD Single : A 6 LYS NZ :NH3+ 169:sc= -0.0238 (180deg=-0.243) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -161:sc= -0.0955 (180deg=-0.689) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0664 USER MOD Single : A 20 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00306) USER MOD Single : A 24 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0837) USER MOD Single : A 27 HIS : no HE2:sc= -0.045 K(o=-0.045,f=-0.87) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -9.05! C(o=-9.1!,f=-5.2!) USER MOD Single : A 47 SER OG : rot -26:sc= 1.31 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0153 USER MOD Single : A 53 CYS SG : rot -150:sc= 0.033! USER MOD Single : A 57 CYS SG : rot -112:sc= -1.12 USER MOD Single : A 64 MET CE :methyl 167:sc= -0.186 (180deg=-0.731) USER MOD Single : A 68 LYS NZ :NH3+ 172:sc= 0.56 (180deg=0.131!) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= -11.5! C(o=-11!,f=-6.1!) USER MOD Single : A 74 THR OG1 : rot 180:sc= -3.58! USER MOD Single : A 77 GLN : amide:sc= -1.64 K(o=-1.6,f=-0.041) USER MOD Single : A 79 LYS NZ :NH3+ -163:sc= 0.00274 (180deg=-0.0453) USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot -131:sc= -2.44! USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 11.743 -5.023 1.839 1.00 1.95 N ATOM 80 CA LYS A 6 11.029 -5.065 0.551 1.00 1.86 C ATOM 81 C LYS A 6 9.654 -5.760 0.608 1.00 1.59 C ATOM 82 O LYS A 6 9.289 -6.545 -0.266 1.00 2.36 O ATOM 83 CB LYS A 6 11.925 -5.719 -0.504 1.00 2.32 C ATOM 84 CG LYS A 6 11.913 -7.238 -0.466 1.00 2.95 C ATOM 85 CD LYS A 6 12.350 -7.811 0.874 1.00 3.15 C ATOM 86 CE LYS A 6 12.151 -9.312 0.888 1.00 3.81 C ATOM 87 NZ LYS A 6 12.919 -9.990 -0.193 1.00 4.58 N ATOM 0 HA LYS A 6 10.812 -4.031 0.281 1.00 1.86 H new ATOM 0 HB2 LYS A 6 11.607 -5.388 -1.493 1.00 2.32 H new ATOM 0 HB3 LYS A 6 12.948 -5.370 -0.365 1.00 2.32 H new ATOM 0 HG2 LYS A 6 10.908 -7.592 -0.694 1.00 2.95 H new ATOM 0 HG3 LYS A 6 12.570 -7.619 -1.248 1.00 2.95 H new ATOM 0 HD2 LYS A 6 13.398 -7.574 1.055 1.00 3.15 H new ATOM 0 HD3 LYS A 6 11.776 -7.353 1.679 1.00 3.15 H new ATOM 0 HE2 LYS A 6 12.460 -9.709 1.855 1.00 3.81 H new ATOM 0 HE3 LYS A 6 11.091 -9.538 0.775 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 12.906 -11.018 -0.036 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 12.486 -9.775 -1.114 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 13.902 -9.651 -0.185 1.00 4.58 H new ATOM 101 N TYR A 7 8.891 -5.415 1.614 1.00 0.92 N ATOM 102 CA TYR A 7 7.564 -5.948 1.848 1.00 0.79 C ATOM 103 C TYR A 7 6.645 -5.884 0.621 1.00 0.68 C ATOM 104 O TYR A 7 6.245 -4.799 0.188 1.00 0.66 O ATOM 105 CB TYR A 7 6.980 -5.134 2.973 1.00 0.97 C ATOM 106 CG TYR A 7 8.043 -4.776 3.935 1.00 1.07 C ATOM 107 CD1 TYR A 7 8.720 -5.746 4.642 1.00 1.30 C ATOM 108 CD2 TYR A 7 8.319 -3.456 4.177 1.00 1.17 C ATOM 109 CE1 TYR A 7 9.664 -5.403 5.571 1.00 1.48 C ATOM 110 CE2 TYR A 7 9.247 -3.089 5.093 1.00 1.31 C ATOM 111 CZ TYR A 7 10.110 -4.162 5.644 1.00 1.41 C ATOM 112 OH TYR A 7 10.882 -3.702 6.733 1.00 1.64 O ATOM 0 H TYR A 7 9.181 -4.735 2.317 1.00 0.92 H new ATOM 0 HA TYR A 7 7.643 -7.008 2.087 1.00 0.79 H new ATOM 0 HB2 TYR A 7 6.515 -4.231 2.578 1.00 0.97 H new ATOM 0 HB3 TYR A 7 6.197 -5.701 3.476 1.00 0.97 H new ATOM 0 HD1 TYR A 7 8.503 -6.788 4.461 1.00 1.30 H new ATOM 0 HD2 TYR A 7 7.787 -2.694 3.627 1.00 1.17 H new ATOM 0 HE1 TYR A 7 10.047 -6.152 6.249 1.00 1.48 H new ATOM 0 HE2 TYR A 7 9.354 -2.061 5.408 1.00 1.31 H new ATOM 0 HH TYR A 7 11.112 -2.759 6.596 1.00 1.64 H new ATOM 122 N PRO A 8 6.315 -7.049 0.043 1.00 0.74 N ATOM 123 CA PRO A 8 5.275 -7.169 -0.993 1.00 0.77 C ATOM 124 C PRO A 8 3.930 -6.625 -0.512 1.00 0.68 C ATOM 125 O PRO A 8 3.207 -7.310 0.214 1.00 0.72 O ATOM 126 CB PRO A 8 5.180 -8.686 -1.191 1.00 0.94 C ATOM 127 CG PRO A 8 6.535 -9.183 -0.854 1.00 1.02 C ATOM 128 CD PRO A 8 6.963 -8.350 0.316 1.00 0.93 C ATOM 0 HA PRO A 8 5.515 -6.608 -1.896 1.00 0.77 H new ATOM 0 HB2 PRO A 8 4.422 -9.125 -0.542 1.00 0.94 H new ATOM 0 HB3 PRO A 8 4.907 -8.937 -2.216 1.00 0.94 H new ATOM 0 HG2 PRO A 8 6.517 -10.243 -0.600 1.00 1.02 H new ATOM 0 HG3 PRO A 8 7.220 -9.068 -1.694 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.630 -8.778 1.261 1.00 0.93 H new ATOM 0 HD3 PRO A 8 8.048 -8.258 0.373 1.00 0.93 H new ATOM 136 N ILE A 9 3.586 -5.403 -0.894 1.00 0.68 N ATOM 137 CA ILE A 9 2.369 -4.797 -0.392 1.00 0.70 C ATOM 138 C ILE A 9 1.142 -5.176 -1.204 1.00 0.79 C ATOM 139 O ILE A 9 1.062 -4.925 -2.387 1.00 1.11 O ATOM 140 CB ILE A 9 2.448 -3.262 -0.270 1.00 0.84 C ATOM 141 CG1 ILE A 9 1.042 -2.668 -0.189 1.00 1.35 C ATOM 142 CG2 ILE A 9 3.238 -2.653 -1.405 1.00 1.32 C ATOM 143 CD1 ILE A 9 1.007 -1.192 -0.443 1.00 1.52 C ATOM 0 H ILE A 9 4.124 -4.823 -1.538 1.00 0.68 H new ATOM 0 HA ILE A 9 2.265 -5.208 0.612 1.00 0.70 H new ATOM 0 HB ILE A 9 2.979 -3.020 0.651 1.00 0.84 H new ATOM 0 HG12 ILE A 9 0.401 -3.170 -0.914 1.00 1.35 H new ATOM 0 HG13 ILE A 9 0.626 -2.870 0.798 1.00 1.35 H new ATOM 0 HG21 ILE A 9 3.272 -1.570 -1.285 1.00 1.32 H new ATOM 0 HG22 ILE A 9 4.253 -3.051 -1.397 1.00 1.32 H new ATOM 0 HG23 ILE A 9 2.760 -2.898 -2.354 1.00 1.32 H new ATOM 0 HD11 ILE A 9 -0.020 -0.835 -0.370 1.00 1.52 H new ATOM 0 HD12 ILE A 9 1.622 -0.681 0.297 1.00 1.52 H new ATOM 0 HD13 ILE A 9 1.393 -0.985 -1.441 1.00 1.52 H new ATOM 155 N SER A 10 0.171 -5.751 -0.530 1.00 0.68 N ATOM 156 CA SER A 10 -1.089 -6.099 -1.148 1.00 0.79 C ATOM 157 C SER A 10 -2.102 -4.969 -0.970 1.00 0.87 C ATOM 158 O SER A 10 -2.321 -4.487 0.144 1.00 0.97 O ATOM 159 CB SER A 10 -1.607 -7.390 -0.547 1.00 0.85 C ATOM 160 OG SER A 10 -0.673 -8.441 -0.716 1.00 1.45 O ATOM 0 H SER A 10 0.232 -5.990 0.460 1.00 0.68 H new ATOM 0 HA SER A 10 -0.937 -6.245 -2.217 1.00 0.79 H new ATOM 0 HB2 SER A 10 -1.809 -7.246 0.514 1.00 0.85 H new ATOM 0 HB3 SER A 10 -2.552 -7.660 -1.017 1.00 0.85 H new ATOM 0 HG SER A 10 -1.030 -9.263 -0.318 1.00 1.45 H new ATOM 166 N VAL A 11 -2.713 -4.566 -2.075 1.00 1.02 N ATOM 167 CA VAL A 11 -3.556 -3.365 -2.119 1.00 1.21 C ATOM 168 C VAL A 11 -5.024 -3.658 -2.415 1.00 1.30 C ATOM 169 O VAL A 11 -5.341 -4.373 -3.365 1.00 1.56 O ATOM 170 CB VAL A 11 -3.030 -2.328 -3.124 1.00 1.57 C ATOM 171 CG1 VAL A 11 -1.946 -1.493 -2.471 1.00 2.21 C ATOM 172 CG2 VAL A 11 -2.507 -3.002 -4.386 1.00 1.75 C ATOM 0 H VAL A 11 -2.643 -5.056 -2.967 1.00 1.02 H new ATOM 0 HA VAL A 11 -3.500 -2.952 -1.112 1.00 1.21 H new ATOM 0 HB VAL A 11 -3.853 -1.677 -3.418 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -1.574 -0.758 -3.184 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -2.356 -0.979 -1.602 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -1.128 -2.141 -2.157 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -2.142 -2.244 -5.079 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -1.693 -3.679 -4.126 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -3.312 -3.566 -4.857 1.00 1.75 H new ATOM 182 N CYS A 12 -5.910 -3.127 -1.569 1.00 1.34 N ATOM 183 CA CYS A 12 -7.350 -3.258 -1.783 1.00 1.64 C ATOM 184 C CYS A 12 -7.778 -2.561 -3.070 1.00 1.93 C ATOM 185 O CYS A 12 -7.665 -1.341 -3.206 1.00 2.04 O ATOM 186 CB CYS A 12 -8.092 -2.610 -0.599 1.00 1.81 C ATOM 187 SG CYS A 12 -9.881 -2.409 -0.824 1.00 2.24 S ATOM 0 H CYS A 12 -5.655 -2.604 -0.732 1.00 1.34 H new ATOM 0 HA CYS A 12 -7.594 -4.317 -1.861 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -7.920 -3.215 0.291 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -7.654 -1.630 -0.409 1.00 1.81 H new ATOM 0 HG CYS A 12 -10.113 -1.830 -1.965 1.00 2.24 H new ATOM 192 N MET A 13 -8.244 -3.356 -4.024 1.00 2.37 N ATOM 193 CA MET A 13 -8.862 -2.839 -5.233 1.00 2.90 C ATOM 194 C MET A 13 -10.200 -3.526 -5.483 1.00 3.31 C ATOM 195 O MET A 13 -10.672 -3.573 -6.622 1.00 3.89 O ATOM 196 CB MET A 13 -7.928 -3.019 -6.433 1.00 3.36 C ATOM 197 CG MET A 13 -6.664 -2.175 -6.349 1.00 3.78 C ATOM 198 SD MET A 13 -5.551 -2.435 -7.744 1.00 4.53 S ATOM 199 CE MET A 13 -5.117 -4.158 -7.514 1.00 5.12 C ATOM 0 H MET A 13 -8.203 -4.374 -3.980 1.00 2.37 H new ATOM 0 HA MET A 13 -9.044 -1.773 -5.100 1.00 2.90 H new ATOM 0 HB2 MET A 13 -7.649 -4.070 -6.512 1.00 3.36 H new ATOM 0 HB3 MET A 13 -8.467 -2.762 -7.345 1.00 3.36 H new ATOM 0 HG2 MET A 13 -6.939 -1.121 -6.302 1.00 3.78 H new ATOM 0 HG3 MET A 13 -6.138 -2.409 -5.423 1.00 3.78 H new ATOM 0 HE1 MET A 13 -4.204 -4.380 -8.066 1.00 5.12 H new ATOM 0 HE2 MET A 13 -4.957 -4.355 -6.454 1.00 5.12 H new ATOM 0 HE3 MET A 13 -5.926 -4.789 -7.882 1.00 5.12 H new ATOM 209 N GLY A 14 -10.801 -4.074 -4.427 1.00 3.15 N ATOM 210 CA GLY A 14 -11.964 -4.930 -4.609 1.00 3.68 C ATOM 211 C GLY A 14 -13.189 -4.198 -5.128 1.00 3.86 C ATOM 212 O GLY A 14 -13.199 -2.975 -5.228 1.00 3.63 O ATOM 0 H GLY A 14 -10.508 -3.943 -3.459 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -11.709 -5.730 -5.304 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -12.210 -5.400 -3.657 1.00 3.68 H new ATOM 216 N THR A 15 -14.245 -4.954 -5.394 1.00 4.43 N ATOM 217 CA THR A 15 -15.460 -4.414 -5.989 1.00 4.67 C ATOM 218 C THR A 15 -16.193 -3.464 -5.046 1.00 4.26 C ATOM 219 O THR A 15 -16.598 -2.369 -5.439 1.00 4.19 O ATOM 220 CB THR A 15 -16.394 -5.562 -6.395 1.00 5.44 C ATOM 221 OG1 THR A 15 -16.387 -6.562 -5.366 1.00 5.88 O ATOM 222 CG2 THR A 15 -15.954 -6.177 -7.713 1.00 5.97 C ATOM 0 H THR A 15 -14.284 -5.955 -5.204 1.00 4.43 H new ATOM 0 HA THR A 15 -15.166 -3.841 -6.868 1.00 4.67 H new ATOM 0 HB THR A 15 -17.402 -5.167 -6.523 1.00 5.44 H new ATOM 0 HG1 THR A 15 -16.984 -7.297 -5.620 1.00 5.88 H new ATOM 0 HG21 THR A 15 -16.631 -6.988 -7.980 1.00 5.97 H new ATOM 0 HG22 THR A 15 -15.973 -5.417 -8.494 1.00 5.97 H new ATOM 0 HG23 THR A 15 -14.941 -6.568 -7.612 1.00 5.97 H new ATOM 230 N ALA A 16 -16.337 -3.888 -3.800 1.00 4.19 N ATOM 231 CA ALA A 16 -17.070 -3.125 -2.800 1.00 4.01 C ATOM 232 C ALA A 16 -16.319 -1.857 -2.420 1.00 3.32 C ATOM 233 O ALA A 16 -16.876 -0.760 -2.451 1.00 3.20 O ATOM 234 CB ALA A 16 -17.337 -3.982 -1.571 1.00 4.41 C ATOM 0 H ALA A 16 -15.951 -4.767 -3.454 1.00 4.19 H new ATOM 0 HA ALA A 16 -18.026 -2.829 -3.231 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -17.886 -3.398 -0.832 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -17.927 -4.853 -1.856 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -16.390 -4.310 -1.143 1.00 4.41 H new ATOM 240 N CYS A 17 -15.061 -2.023 -2.046 1.00 2.98 N ATOM 241 CA CYS A 17 -14.250 -0.919 -1.553 1.00 2.50 C ATOM 242 C CYS A 17 -14.027 0.150 -2.636 1.00 2.22 C ATOM 243 O CYS A 17 -14.096 1.350 -2.362 1.00 2.18 O ATOM 244 CB CYS A 17 -12.900 -1.467 -1.083 1.00 2.33 C ATOM 245 SG CYS A 17 -13.058 -2.598 0.330 1.00 2.81 S ATOM 0 H CYS A 17 -14.575 -2.919 -2.075 1.00 2.98 H new ATOM 0 HA CYS A 17 -14.778 -0.445 -0.726 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -12.417 -1.989 -1.909 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -12.251 -0.636 -0.807 1.00 2.33 H new ATOM 0 HG CYS A 17 -11.889 -3.078 0.634 1.00 2.81 H new ATOM 250 N PHE A 18 -13.807 -0.298 -3.871 1.00 2.35 N ATOM 251 CA PHE A 18 -13.430 0.591 -4.977 1.00 2.43 C ATOM 252 C PHE A 18 -14.535 1.588 -5.334 1.00 2.49 C ATOM 253 O PHE A 18 -14.252 2.735 -5.692 1.00 2.58 O ATOM 254 CB PHE A 18 -13.066 -0.239 -6.213 1.00 2.91 C ATOM 255 CG PHE A 18 -12.268 0.506 -7.247 1.00 3.20 C ATOM 256 CD1 PHE A 18 -10.884 0.541 -7.173 1.00 3.33 C ATOM 257 CD2 PHE A 18 -12.894 1.157 -8.296 1.00 3.57 C ATOM 258 CE1 PHE A 18 -10.142 1.214 -8.123 1.00 3.84 C ATOM 259 CE2 PHE A 18 -12.157 1.833 -9.249 1.00 4.04 C ATOM 260 CZ PHE A 18 -10.779 1.860 -9.164 1.00 4.18 C ATOM 0 H PHE A 18 -13.883 -1.280 -4.136 1.00 2.35 H new ATOM 0 HA PHE A 18 -12.567 1.168 -4.644 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -12.499 -1.114 -5.894 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -13.984 -0.605 -6.674 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -10.380 0.036 -6.362 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -13.971 1.136 -8.370 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -9.065 1.235 -8.052 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -12.658 2.340 -10.060 1.00 4.04 H new ATOM 0 HZ PHE A 18 -10.201 2.385 -9.910 1.00 4.18 H new ATOM 270 N VAL A 19 -15.788 1.171 -5.190 1.00 2.63 N ATOM 271 CA VAL A 19 -16.919 1.908 -5.754 1.00 2.75 C ATOM 272 C VAL A 19 -17.187 3.212 -4.997 1.00 2.50 C ATOM 273 O VAL A 19 -17.745 4.157 -5.550 1.00 2.61 O ATOM 274 CB VAL A 19 -18.201 1.039 -5.790 1.00 3.19 C ATOM 275 CG1 VAL A 19 -18.738 0.779 -4.391 1.00 3.59 C ATOM 276 CG2 VAL A 19 -19.266 1.678 -6.670 1.00 3.65 C ATOM 0 H VAL A 19 -16.049 0.324 -4.686 1.00 2.63 H new ATOM 0 HA VAL A 19 -16.645 2.163 -6.778 1.00 2.75 H new ATOM 0 HB VAL A 19 -17.933 0.076 -6.224 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -19.637 0.167 -4.455 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -17.984 0.256 -3.803 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -18.978 1.728 -3.911 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -20.156 1.049 -6.679 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -19.521 2.662 -6.276 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -18.885 1.781 -7.686 1.00 3.65 H new ATOM 286 N LYS A 20 -16.768 3.274 -3.740 1.00 2.35 N ATOM 287 CA LYS A 20 -17.003 4.460 -2.919 1.00 2.40 C ATOM 288 C LYS A 20 -15.932 5.524 -3.150 1.00 2.13 C ATOM 289 O LYS A 20 -15.794 6.468 -2.372 1.00 2.30 O ATOM 290 CB LYS A 20 -17.093 4.089 -1.438 1.00 2.62 C ATOM 291 CG LYS A 20 -18.306 3.232 -1.114 1.00 3.06 C ATOM 292 CD LYS A 20 -19.587 3.876 -1.631 1.00 3.55 C ATOM 293 CE LYS A 20 -20.805 3.003 -1.381 1.00 4.20 C ATOM 294 NZ LYS A 20 -21.164 2.943 0.058 1.00 4.79 N ATOM 0 H LYS A 20 -16.266 2.523 -3.266 1.00 2.35 H new ATOM 0 HA LYS A 20 -17.959 4.886 -3.223 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -16.189 3.554 -1.147 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -17.129 5.001 -0.842 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -18.187 2.244 -1.559 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -18.377 3.089 -0.036 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -19.728 4.842 -1.146 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -19.491 4.067 -2.700 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -21.651 3.390 -1.949 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -20.609 1.995 -1.748 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -22.020 2.365 0.178 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -20.381 2.518 0.594 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -21.343 3.905 0.411 1.00 4.79 H new ATOM 308 N GLY A 21 -15.177 5.360 -4.228 1.00 1.87 N ATOM 309 CA GLY A 21 -14.173 6.338 -4.590 1.00 1.72 C ATOM 310 C GLY A 21 -12.846 6.064 -3.928 1.00 1.41 C ATOM 311 O GLY A 21 -12.040 6.976 -3.723 1.00 1.40 O ATOM 0 H GLY A 21 -15.244 4.562 -4.860 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -14.044 6.340 -5.672 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -14.519 7.333 -4.309 1.00 1.72 H new ATOM 315 N ALA A 22 -12.584 4.793 -3.660 1.00 1.30 N ATOM 316 CA ALA A 22 -11.357 4.398 -2.991 1.00 1.24 C ATOM 317 C ALA A 22 -10.188 4.562 -3.941 1.00 1.03 C ATOM 318 O ALA A 22 -9.040 4.676 -3.517 1.00 1.06 O ATOM 319 CB ALA A 22 -11.445 2.966 -2.496 1.00 1.46 C ATOM 0 H ALA A 22 -13.205 4.019 -3.896 1.00 1.30 H new ATOM 0 HA ALA A 22 -11.207 5.040 -2.123 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -10.514 2.695 -1.999 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -12.272 2.875 -1.792 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -11.613 2.299 -3.341 1.00 1.46 H new ATOM 325 N ASP A 23 -10.504 4.617 -5.227 1.00 1.00 N ATOM 326 CA ASP A 23 -9.506 4.804 -6.268 1.00 1.04 C ATOM 327 C ASP A 23 -8.655 6.034 -5.980 1.00 0.84 C ATOM 328 O ASP A 23 -7.437 5.943 -5.904 1.00 0.78 O ATOM 329 CB ASP A 23 -10.200 4.952 -7.626 1.00 1.37 C ATOM 330 CG ASP A 23 -9.257 5.381 -8.735 1.00 1.81 C ATOM 331 OD1 ASP A 23 -8.267 4.670 -8.997 1.00 2.42 O ATOM 332 OD2 ASP A 23 -9.529 6.416 -9.377 1.00 2.00 O ATOM 0 H ASP A 23 -11.458 4.533 -5.577 1.00 1.00 H new ATOM 0 HA ASP A 23 -8.853 3.932 -6.289 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -10.661 4.002 -7.897 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -11.004 5.683 -7.538 1.00 1.37 H new ATOM 337 N LYS A 24 -9.290 7.167 -5.733 1.00 0.83 N ATOM 338 CA LYS A 24 -8.538 8.401 -5.554 1.00 0.85 C ATOM 339 C LYS A 24 -7.684 8.338 -4.303 1.00 0.81 C ATOM 340 O LYS A 24 -6.546 8.805 -4.293 1.00 0.83 O ATOM 341 CB LYS A 24 -9.466 9.618 -5.503 1.00 1.04 C ATOM 342 CG LYS A 24 -9.844 10.147 -6.877 1.00 1.35 C ATOM 343 CD LYS A 24 -10.758 9.193 -7.626 1.00 1.89 C ATOM 344 CE LYS A 24 -10.573 9.323 -9.129 1.00 2.46 C ATOM 345 NZ LYS A 24 -10.745 10.720 -9.607 1.00 3.03 N ATOM 0 H LYS A 24 -10.303 7.261 -5.653 1.00 0.83 H new ATOM 0 HA LYS A 24 -7.882 8.512 -6.417 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -10.374 9.351 -4.962 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -8.980 10.413 -4.937 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -10.338 11.112 -6.770 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -8.939 10.315 -7.461 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -10.550 8.168 -7.318 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -11.796 9.399 -7.365 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -9.578 8.970 -9.401 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -11.290 8.678 -9.637 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -10.795 10.728 -10.646 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -11.624 11.115 -9.215 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -9.937 11.296 -9.295 1.00 3.03 H new ATOM 359 N VAL A 25 -8.216 7.739 -3.262 1.00 0.87 N ATOM 360 CA VAL A 25 -7.500 7.641 -2.019 1.00 1.01 C ATOM 361 C VAL A 25 -6.345 6.651 -2.123 1.00 0.81 C ATOM 362 O VAL A 25 -5.270 6.906 -1.586 1.00 0.74 O ATOM 363 CB VAL A 25 -8.440 7.313 -0.846 1.00 1.39 C ATOM 364 CG1 VAL A 25 -8.730 8.568 -0.041 1.00 2.26 C ATOM 365 CG2 VAL A 25 -9.748 6.705 -1.317 1.00 1.53 C ATOM 0 H VAL A 25 -9.143 7.313 -3.255 1.00 0.87 H new ATOM 0 HA VAL A 25 -7.067 8.619 -1.809 1.00 1.01 H new ATOM 0 HB VAL A 25 -7.932 6.578 -0.222 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -9.396 8.324 0.786 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -7.797 8.972 0.352 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -9.205 9.310 -0.683 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -10.380 6.490 -0.456 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -10.259 7.407 -1.976 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -9.546 5.781 -1.859 1.00 1.53 H new ATOM 375 N VAL A 26 -6.542 5.525 -2.806 1.00 0.80 N ATOM 376 CA VAL A 26 -5.419 4.629 -3.057 1.00 0.81 C ATOM 377 C VAL A 26 -4.436 5.319 -4.007 1.00 0.67 C ATOM 378 O VAL A 26 -3.241 5.056 -3.990 1.00 0.70 O ATOM 379 CB VAL A 26 -5.829 3.239 -3.616 1.00 1.00 C ATOM 380 CG1 VAL A 26 -6.456 3.354 -4.991 1.00 1.57 C ATOM 381 CG2 VAL A 26 -4.631 2.299 -3.656 1.00 1.37 C ATOM 0 H VAL A 26 -7.439 5.219 -3.184 1.00 0.80 H new ATOM 0 HA VAL A 26 -4.952 4.426 -2.093 1.00 0.81 H new ATOM 0 HB VAL A 26 -6.578 2.823 -2.942 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -6.730 2.362 -5.350 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -7.348 3.978 -4.933 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -5.742 3.805 -5.680 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -4.941 1.331 -4.051 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -3.858 2.722 -4.298 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -4.236 2.170 -2.648 1.00 1.37 H new ATOM 391 N HIS A 27 -4.958 6.191 -4.875 1.00 0.63 N ATOM 392 CA HIS A 27 -4.105 6.968 -5.759 1.00 0.65 C ATOM 393 C HIS A 27 -3.167 7.832 -4.942 1.00 0.55 C ATOM 394 O HIS A 27 -2.002 8.007 -5.293 1.00 0.57 O ATOM 395 CB HIS A 27 -4.913 7.818 -6.743 1.00 0.78 C ATOM 396 CG HIS A 27 -4.065 8.397 -7.832 1.00 0.95 C ATOM 397 ND1 HIS A 27 -3.253 9.491 -7.649 1.00 1.01 N ATOM 398 CD2 HIS A 27 -3.865 7.993 -9.105 1.00 1.21 C ATOM 399 CE1 HIS A 27 -2.586 9.733 -8.757 1.00 1.24 C ATOM 400 NE2 HIS A 27 -2.942 8.842 -9.663 1.00 1.35 N ATOM 0 H HIS A 27 -5.957 6.371 -4.979 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.519 6.269 -6.356 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -5.699 7.206 -7.186 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -5.405 8.626 -6.201 1.00 0.78 H new ATOM 0 HD1 HIS A 27 -3.179 10.032 -6.787 1.00 1.01 H new ATOM 0 HD2 HIS A 27 -4.343 7.157 -9.594 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -1.868 10.527 -8.901 1.00 1.24 H new ATOM 409 N ALA A 28 -3.690 8.355 -3.843 1.00 0.52 N ATOM 410 CA ALA A 28 -2.887 9.121 -2.906 1.00 0.54 C ATOM 411 C ALA A 28 -1.710 8.271 -2.477 1.00 0.49 C ATOM 412 O ALA A 28 -0.573 8.717 -2.506 1.00 0.52 O ATOM 413 CB ALA A 28 -3.716 9.556 -1.703 1.00 0.65 C ATOM 0 H ALA A 28 -4.671 8.261 -3.579 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.526 10.029 -3.389 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -3.090 10.128 -1.018 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -4.547 10.176 -2.039 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -4.104 8.675 -1.191 1.00 0.65 H new ATOM 419 N PHE A 29 -2.010 7.020 -2.133 1.00 0.51 N ATOM 420 CA PHE A 29 -0.997 6.014 -1.834 1.00 0.59 C ATOM 421 C PHE A 29 0.035 5.932 -2.938 1.00 0.59 C ATOM 422 O PHE A 29 1.236 5.963 -2.692 1.00 0.66 O ATOM 423 CB PHE A 29 -1.639 4.648 -1.719 1.00 0.75 C ATOM 424 CG PHE A 29 -0.611 3.591 -1.564 1.00 0.91 C ATOM 425 CD1 PHE A 29 0.263 3.654 -0.510 1.00 1.05 C ATOM 426 CD2 PHE A 29 -0.478 2.580 -2.495 1.00 1.49 C ATOM 427 CE1 PHE A 29 1.257 2.734 -0.374 1.00 1.40 C ATOM 428 CE2 PHE A 29 0.516 1.641 -2.363 1.00 1.98 C ATOM 429 CZ PHE A 29 1.390 1.721 -1.300 1.00 1.84 C ATOM 0 H PHE A 29 -2.967 6.676 -2.054 1.00 0.51 H new ATOM 0 HA PHE A 29 -0.521 6.305 -0.898 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -2.316 4.631 -0.865 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -2.240 4.449 -2.606 1.00 0.75 H new ATOM 0 HD1 PHE A 29 0.162 4.443 0.221 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -1.159 2.527 -3.331 1.00 1.49 H new ATOM 0 HE1 PHE A 29 1.941 2.797 0.459 1.00 1.40 H new ATOM 0 HE2 PHE A 29 0.612 0.846 -3.087 1.00 1.98 H new ATOM 0 HZ PHE A 29 2.178 0.991 -1.193 1.00 1.84 H new ATOM 439 N LYS A 30 -0.463 5.764 -4.146 1.00 0.62 N ATOM 440 CA LYS A 30 0.386 5.674 -5.337 1.00 0.74 C ATOM 441 C LYS A 30 1.460 6.757 -5.331 1.00 0.68 C ATOM 442 O LYS A 30 2.644 6.488 -5.523 1.00 0.79 O ATOM 443 CB LYS A 30 -0.467 5.772 -6.611 1.00 0.88 C ATOM 444 CG LYS A 30 0.340 5.906 -7.898 1.00 1.49 C ATOM 445 CD LYS A 30 1.138 4.651 -8.216 1.00 1.85 C ATOM 446 CE LYS A 30 0.235 3.466 -8.527 1.00 2.43 C ATOM 447 NZ LYS A 30 1.003 2.314 -9.068 1.00 2.85 N ATOM 0 H LYS A 30 -1.461 5.685 -4.339 1.00 0.62 H new ATOM 0 HA LYS A 30 0.885 4.705 -5.322 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -1.097 4.885 -6.682 1.00 0.88 H new ATOM 0 HB3 LYS A 30 -1.133 6.630 -6.523 1.00 0.88 H new ATOM 0 HG2 LYS A 30 -0.335 6.123 -8.726 1.00 1.49 H new ATOM 0 HG3 LYS A 30 1.020 6.753 -7.810 1.00 1.49 H new ATOM 0 HD2 LYS A 30 1.791 4.843 -9.067 1.00 1.85 H new ATOM 0 HD3 LYS A 30 1.780 4.406 -7.370 1.00 1.85 H new ATOM 0 HE2 LYS A 30 -0.289 3.161 -7.621 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -0.525 3.767 -9.248 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 0.353 1.527 -9.267 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 1.483 2.598 -9.946 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 1.711 2.010 -8.370 1.00 2.85 H new ATOM 461 N GLU A 31 1.037 7.964 -5.062 1.00 0.61 N ATOM 462 CA GLU A 31 1.941 9.108 -5.044 1.00 0.73 C ATOM 463 C GLU A 31 2.704 9.180 -3.730 1.00 0.72 C ATOM 464 O GLU A 31 3.837 9.660 -3.680 1.00 0.83 O ATOM 465 CB GLU A 31 1.154 10.389 -5.317 1.00 0.87 C ATOM 466 CG GLU A 31 0.326 10.305 -6.586 1.00 1.24 C ATOM 467 CD GLU A 31 -0.368 11.603 -6.913 1.00 1.84 C ATOM 468 OE1 GLU A 31 0.300 12.534 -7.410 1.00 2.21 O ATOM 469 OE2 GLU A 31 -1.584 11.705 -6.656 1.00 2.23 O ATOM 0 H GLU A 31 0.066 8.192 -4.849 1.00 0.61 H new ATOM 0 HA GLU A 31 2.684 8.989 -5.833 1.00 0.73 H new ATOM 0 HB2 GLU A 31 0.497 10.595 -4.472 1.00 0.87 H new ATOM 0 HB3 GLU A 31 1.846 11.227 -5.394 1.00 0.87 H new ATOM 0 HG2 GLU A 31 0.971 10.023 -7.418 1.00 1.24 H new ATOM 0 HG3 GLU A 31 -0.419 9.516 -6.478 1.00 1.24 H new ATOM 476 N GLN A 32 2.071 8.688 -2.684 1.00 0.70 N ATOM 477 CA GLN A 32 2.687 8.518 -1.389 1.00 0.85 C ATOM 478 C GLN A 32 3.895 7.599 -1.477 1.00 0.92 C ATOM 479 O GLN A 32 4.822 7.721 -0.682 1.00 1.16 O ATOM 480 CB GLN A 32 1.665 7.960 -0.410 1.00 0.89 C ATOM 481 CG GLN A 32 0.717 9.003 0.138 1.00 1.46 C ATOM 482 CD GLN A 32 1.391 9.882 1.144 1.00 1.62 C ATOM 483 OE1 GLN A 32 1.077 11.064 1.280 1.00 2.54 O ATOM 484 NE2 GLN A 32 2.313 9.299 1.880 1.00 1.18 N ATOM 0 H GLN A 32 1.096 8.390 -2.714 1.00 0.70 H new ATOM 0 HA GLN A 32 3.033 9.489 -1.035 1.00 0.85 H new ATOM 0 HB2 GLN A 32 1.087 7.181 -0.907 1.00 0.89 H new ATOM 0 HB3 GLN A 32 2.190 7.487 0.420 1.00 0.89 H new ATOM 0 HG2 GLN A 32 0.333 9.613 -0.680 1.00 1.46 H new ATOM 0 HG3 GLN A 32 -0.140 8.511 0.599 1.00 1.46 H new ATOM 0 HE21 GLN A 32 2.539 8.316 1.730 1.00 1.18 H new ATOM 0 HE22 GLN A 32 2.802 9.830 2.601 1.00 1.18 H new ATOM 493 N LEU A 33 3.864 6.665 -2.433 1.00 0.81 N ATOM 494 CA LEU A 33 5.019 5.828 -2.709 1.00 0.93 C ATOM 495 C LEU A 33 6.195 6.712 -2.940 1.00 1.07 C ATOM 496 O LEU A 33 7.249 6.554 -2.321 1.00 1.69 O ATOM 497 CB LEU A 33 4.802 4.955 -3.942 1.00 1.17 C ATOM 498 CG LEU A 33 5.689 3.712 -4.028 1.00 1.42 C ATOM 499 CD1 LEU A 33 5.419 2.961 -5.295 1.00 2.06 C ATOM 500 CD2 LEU A 33 7.177 4.012 -3.945 1.00 1.99 C ATOM 0 H LEU A 33 3.053 6.476 -3.022 1.00 0.81 H new ATOM 0 HA LEU A 33 5.182 5.169 -1.856 1.00 0.93 H new ATOM 0 HB2 LEU A 33 3.759 4.639 -3.964 1.00 1.17 H new ATOM 0 HB3 LEU A 33 4.970 5.563 -4.831 1.00 1.17 H new ATOM 0 HG LEU A 33 5.430 3.110 -3.157 1.00 1.42 H new ATOM 0 HD11 LEU A 33 6.059 2.080 -5.339 1.00 2.06 H new ATOM 0 HD12 LEU A 33 4.374 2.652 -5.319 1.00 2.06 H new ATOM 0 HD13 LEU A 33 5.627 3.604 -6.150 1.00 2.06 H new ATOM 0 HD21 LEU A 33 7.740 3.081 -4.013 1.00 1.99 H new ATOM 0 HD22 LEU A 33 7.462 4.669 -4.766 1.00 1.99 H new ATOM 0 HD23 LEU A 33 7.397 4.501 -2.996 1.00 1.99 H new ATOM 512 N LYS A 34 5.972 7.608 -3.890 1.00 0.94 N ATOM 513 CA LYS A 34 6.878 8.699 -4.281 1.00 1.45 C ATOM 514 C LYS A 34 8.223 8.208 -4.791 1.00 1.39 C ATOM 515 O LYS A 34 8.953 8.932 -5.466 1.00 1.76 O ATOM 516 CB LYS A 34 7.027 9.773 -3.184 1.00 2.17 C ATOM 517 CG LYS A 34 7.360 9.264 -1.778 1.00 2.88 C ATOM 518 CD LYS A 34 8.644 9.863 -1.220 1.00 3.44 C ATOM 519 CE LYS A 34 9.865 9.054 -1.627 1.00 3.73 C ATOM 520 NZ LYS A 34 11.108 9.553 -0.983 1.00 4.48 N ATOM 0 H LYS A 34 5.114 7.601 -4.442 1.00 0.94 H new ATOM 0 HA LYS A 34 6.395 9.186 -5.128 1.00 1.45 H new ATOM 0 HB2 LYS A 34 7.808 10.469 -3.490 1.00 2.17 H new ATOM 0 HB3 LYS A 34 6.098 10.340 -3.132 1.00 2.17 H new ATOM 0 HG2 LYS A 34 6.534 9.499 -1.107 1.00 2.88 H new ATOM 0 HG3 LYS A 34 7.452 8.178 -1.802 1.00 2.88 H new ATOM 0 HD2 LYS A 34 8.752 10.888 -1.575 1.00 3.44 H new ATOM 0 HD3 LYS A 34 8.583 9.907 -0.133 1.00 3.44 H new ATOM 0 HE2 LYS A 34 9.713 8.009 -1.358 1.00 3.73 H new ATOM 0 HE3 LYS A 34 9.979 9.091 -2.710 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 11.863 8.847 -1.092 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 11.399 10.444 -1.434 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 10.933 9.718 0.029 1.00 4.48 H new ATOM 534 N ILE A 35 8.496 6.963 -4.477 1.00 1.35 N ATOM 535 CA ILE A 35 9.567 6.181 -5.045 1.00 1.63 C ATOM 536 C ILE A 35 10.923 6.867 -4.962 1.00 1.96 C ATOM 537 O ILE A 35 11.157 7.755 -4.147 1.00 2.64 O ATOM 538 CB ILE A 35 9.265 5.785 -6.511 1.00 2.12 C ATOM 539 CG1 ILE A 35 7.812 6.037 -6.890 1.00 2.74 C ATOM 540 CG2 ILE A 35 9.524 4.311 -6.673 1.00 2.59 C ATOM 541 CD1 ILE A 35 7.560 6.021 -8.381 1.00 3.76 C ATOM 0 H ILE A 35 7.952 6.445 -3.787 1.00 1.35 H new ATOM 0 HA ILE A 35 9.624 5.279 -4.435 1.00 1.63 H new ATOM 0 HB ILE A 35 9.904 6.392 -7.153 1.00 2.12 H new ATOM 0 HG12 ILE A 35 7.186 5.280 -6.417 1.00 2.74 H new ATOM 0 HG13 ILE A 35 7.504 7.002 -6.489 1.00 2.74 H new ATOM 0 HG21 ILE A 35 9.316 4.016 -7.701 1.00 2.59 H new ATOM 0 HG22 ILE A 35 10.567 4.097 -6.438 1.00 2.59 H new ATOM 0 HG23 ILE A 35 8.877 3.752 -5.997 1.00 2.59 H new ATOM 0 HD11 ILE A 35 6.503 6.208 -8.573 1.00 3.76 H new ATOM 0 HD12 ILE A 35 8.159 6.796 -8.860 1.00 3.76 H new ATOM 0 HD13 ILE A 35 7.836 5.048 -8.786 1.00 3.76 H new ATOM 553 N ASP A 36 11.820 6.371 -5.779 1.00 2.13 N ATOM 554 CA ASP A 36 13.181 6.847 -5.862 1.00 2.80 C ATOM 555 C ASP A 36 13.673 6.454 -7.225 1.00 3.12 C ATOM 556 O ASP A 36 14.082 7.278 -8.033 1.00 3.82 O ATOM 557 CB ASP A 36 14.038 6.173 -4.790 1.00 3.08 C ATOM 558 CG ASP A 36 15.399 6.819 -4.616 1.00 3.97 C ATOM 559 OD1 ASP A 36 15.471 7.879 -3.965 1.00 4.62 O ATOM 560 OD2 ASP A 36 16.402 6.257 -5.107 1.00 4.20 O ATOM 0 H ASP A 36 11.619 5.605 -6.422 1.00 2.13 H new ATOM 0 HA ASP A 36 13.238 7.924 -5.706 1.00 2.80 H new ATOM 0 HB2 ASP A 36 13.506 6.201 -3.839 1.00 3.08 H new ATOM 0 HB3 ASP A 36 14.172 5.123 -5.049 1.00 3.08 H new ATOM 565 N ILE A 37 13.538 5.154 -7.441 1.00 2.97 N ATOM 566 CA ILE A 37 13.835 4.461 -8.687 1.00 3.62 C ATOM 567 C ILE A 37 13.476 3.007 -8.493 1.00 3.68 C ATOM 568 O ILE A 37 13.940 2.121 -9.207 1.00 4.36 O ATOM 569 CB ILE A 37 15.316 4.492 -9.065 1.00 4.24 C ATOM 570 CG1 ILE A 37 16.117 4.298 -7.798 1.00 4.13 C ATOM 571 CG2 ILE A 37 15.716 5.754 -9.819 1.00 4.75 C ATOM 572 CD1 ILE A 37 17.464 3.645 -8.016 1.00 5.00 C ATOM 0 H ILE A 37 13.201 4.521 -6.715 1.00 2.97 H new ATOM 0 HA ILE A 37 13.271 4.960 -9.475 1.00 3.62 H new ATOM 0 HB ILE A 37 15.525 3.685 -9.767 1.00 4.24 H new ATOM 0 HG12 ILE A 37 16.267 5.268 -7.323 1.00 4.13 H new ATOM 0 HG13 ILE A 37 15.538 3.689 -7.104 1.00 4.13 H new ATOM 0 HG21 ILE A 37 16.779 5.714 -10.058 1.00 4.75 H new ATOM 0 HG22 ILE A 37 15.139 5.825 -10.741 1.00 4.75 H new ATOM 0 HG23 ILE A 37 15.516 6.627 -9.198 1.00 4.75 H new ATOM 0 HD11 ILE A 37 17.977 3.541 -7.060 1.00 5.00 H new ATOM 0 HD12 ILE A 37 17.323 2.660 -8.461 1.00 5.00 H new ATOM 0 HD13 ILE A 37 18.064 4.263 -8.684 1.00 5.00 H new ATOM 584 N GLY A 38 12.623 2.789 -7.517 1.00 3.22 N ATOM 585 CA GLY A 38 12.387 1.475 -7.003 1.00 3.64 C ATOM 586 C GLY A 38 11.142 1.491 -6.189 1.00 3.45 C ATOM 587 O GLY A 38 10.102 1.011 -6.620 1.00 4.13 O ATOM 0 H GLY A 38 12.078 3.522 -7.063 1.00 3.22 H new ATOM 0 HA2 GLY A 38 12.293 0.762 -7.822 1.00 3.64 H new ATOM 0 HA3 GLY A 38 13.231 1.151 -6.394 1.00 3.64 H new ATOM 591 N ASP A 39 11.269 2.156 -5.047 1.00 2.80 N ATOM 592 CA ASP A 39 10.207 2.320 -4.064 1.00 2.71 C ATOM 593 C ASP A 39 10.691 3.155 -2.921 1.00 2.33 C ATOM 594 O ASP A 39 11.716 2.859 -2.321 1.00 2.74 O ATOM 595 CB ASP A 39 9.728 1.002 -3.491 1.00 3.05 C ATOM 596 CG ASP A 39 8.718 0.284 -4.364 1.00 3.76 C ATOM 597 OD1 ASP A 39 7.789 0.942 -4.866 1.00 4.31 O ATOM 598 OD2 ASP A 39 8.861 -0.941 -4.557 1.00 4.14 O ATOM 0 H ASP A 39 12.140 2.609 -4.772 1.00 2.80 H new ATOM 0 HA ASP A 39 9.379 2.797 -4.589 1.00 2.71 H new ATOM 0 HB2 ASP A 39 10.588 0.350 -3.336 1.00 3.05 H new ATOM 0 HB3 ASP A 39 9.284 1.182 -2.512 1.00 3.05 H new ATOM 603 N VAL A 40 9.932 4.209 -2.668 1.00 1.99 N ATOM 604 CA VAL A 40 9.972 5.027 -1.441 1.00 2.05 C ATOM 605 C VAL A 40 11.333 5.666 -1.107 1.00 2.30 C ATOM 606 O VAL A 40 11.408 6.561 -0.270 1.00 2.96 O ATOM 607 CB VAL A 40 9.373 4.236 -0.237 1.00 1.94 C ATOM 608 CG1 VAL A 40 9.920 2.837 -0.067 1.00 2.24 C ATOM 609 CG2 VAL A 40 9.556 4.952 1.057 1.00 2.34 C ATOM 0 H VAL A 40 9.236 4.542 -3.335 1.00 1.99 H new ATOM 0 HA VAL A 40 9.341 5.891 -1.650 1.00 2.05 H new ATOM 0 HB VAL A 40 8.316 4.160 -0.492 1.00 1.94 H new ATOM 0 HG11 VAL A 40 9.447 2.363 0.793 1.00 2.24 H new ATOM 0 HG12 VAL A 40 9.711 2.253 -0.963 1.00 2.24 H new ATOM 0 HG13 VAL A 40 10.997 2.884 0.092 1.00 2.24 H new ATOM 0 HG21 VAL A 40 9.123 4.361 1.864 1.00 2.34 H new ATOM 0 HG22 VAL A 40 10.620 5.098 1.245 1.00 2.34 H new ATOM 0 HG23 VAL A 40 9.060 5.921 1.010 1.00 2.34 H new ATOM 619 N THR A 41 12.364 5.230 -1.812 1.00 2.14 N ATOM 620 CA THR A 41 13.768 5.643 -1.618 1.00 2.64 C ATOM 621 C THR A 41 14.604 4.483 -1.101 1.00 2.56 C ATOM 622 O THR A 41 15.723 4.283 -1.578 1.00 2.86 O ATOM 623 CB THR A 41 13.967 6.917 -0.753 1.00 3.16 C ATOM 624 OG1 THR A 41 13.406 8.055 -1.430 1.00 3.46 O ATOM 625 CG2 THR A 41 15.441 7.179 -0.474 1.00 3.83 C ATOM 0 H THR A 41 12.255 4.553 -2.567 1.00 2.14 H new ATOM 0 HA THR A 41 14.121 5.930 -2.608 1.00 2.64 H new ATOM 0 HB THR A 41 13.460 6.756 0.199 1.00 3.16 H new ATOM 0 HG1 THR A 41 13.881 8.200 -2.275 1.00 3.46 H new ATOM 0 HG21 THR A 41 15.542 8.078 0.134 1.00 3.83 H new ATOM 0 HG22 THR A 41 15.867 6.330 0.061 1.00 3.83 H new ATOM 0 HG23 THR A 41 15.971 7.317 -1.417 1.00 3.83 H new ATOM 633 N PRO A 42 14.108 3.691 -0.134 1.00 2.63 N ATOM 634 CA PRO A 42 14.695 2.394 0.148 1.00 2.78 C ATOM 635 C PRO A 42 14.850 1.525 -1.098 1.00 2.23 C ATOM 636 O PRO A 42 15.587 0.539 -1.065 1.00 2.68 O ATOM 637 CB PRO A 42 13.733 1.765 1.150 1.00 3.58 C ATOM 638 CG PRO A 42 13.143 2.927 1.862 1.00 3.83 C ATOM 639 CD PRO A 42 13.061 4.034 0.847 1.00 3.17 C ATOM 0 HA PRO A 42 15.711 2.490 0.532 1.00 2.78 H new ATOM 0 HB2 PRO A 42 12.967 1.173 0.650 1.00 3.58 H new ATOM 0 HB3 PRO A 42 14.253 1.098 1.838 1.00 3.58 H new ATOM 0 HG2 PRO A 42 12.156 2.684 2.255 1.00 3.83 H new ATOM 0 HG3 PRO A 42 13.761 3.220 2.711 1.00 3.83 H new ATOM 0 HD2 PRO A 42 12.076 4.078 0.382 1.00 3.17 H new ATOM 0 HD3 PRO A 42 13.243 5.008 1.302 1.00 3.17 H new ATOM 647 N ASP A 43 14.095 1.853 -2.164 1.00 1.68 N ATOM 648 CA ASP A 43 14.386 1.358 -3.508 1.00 2.02 C ATOM 649 C ASP A 43 13.748 0.010 -3.644 1.00 1.92 C ATOM 650 O ASP A 43 13.971 -0.744 -4.590 1.00 2.45 O ATOM 651 CB ASP A 43 15.901 1.307 -3.769 1.00 2.73 C ATOM 652 CG ASP A 43 16.252 0.880 -5.177 1.00 3.63 C ATOM 653 OD1 ASP A 43 15.814 1.556 -6.128 1.00 4.26 O ATOM 654 OD2 ASP A 43 16.971 -0.135 -5.337 1.00 4.00 O ATOM 0 H ASP A 43 13.278 2.461 -2.112 1.00 1.68 H new ATOM 0 HA ASP A 43 13.977 2.035 -4.258 1.00 2.02 H new ATOM 0 HB2 ASP A 43 16.329 2.291 -3.578 1.00 2.73 H new ATOM 0 HB3 ASP A 43 16.361 0.617 -3.062 1.00 2.73 H new ATOM 659 N GLY A 44 12.909 -0.254 -2.674 1.00 1.56 N ATOM 660 CA GLY A 44 12.179 -1.480 -2.651 1.00 1.72 C ATOM 661 C GLY A 44 11.763 -1.805 -1.256 1.00 1.52 C ATOM 662 O GLY A 44 12.375 -2.629 -0.584 1.00 2.01 O ATOM 0 H GLY A 44 12.720 0.371 -1.891 1.00 1.56 H new ATOM 0 HA2 GLY A 44 11.300 -1.401 -3.291 1.00 1.72 H new ATOM 0 HA3 GLY A 44 12.794 -2.286 -3.052 1.00 1.72 H new ATOM 666 N ARG A 45 10.750 -1.101 -0.807 1.00 1.08 N ATOM 667 CA ARG A 45 10.232 -1.286 0.517 1.00 1.04 C ATOM 668 C ARG A 45 8.791 -1.708 0.427 1.00 0.95 C ATOM 669 O ARG A 45 8.392 -2.724 0.987 1.00 1.30 O ATOM 670 CB ARG A 45 10.399 -0.005 1.308 1.00 1.03 C ATOM 671 CG ARG A 45 9.867 -0.049 2.727 1.00 1.37 C ATOM 672 CD ARG A 45 10.781 0.713 3.673 1.00 1.78 C ATOM 673 NE ARG A 45 10.060 1.209 4.835 1.00 2.21 N ATOM 674 CZ ARG A 45 10.553 1.292 6.065 1.00 2.73 C ATOM 675 NH1 ARG A 45 11.797 0.907 6.326 1.00 3.14 N ATOM 676 NH2 ARG A 45 9.796 1.787 7.031 1.00 3.34 N ATOM 0 H ARG A 45 10.267 -0.387 -1.352 1.00 1.08 H new ATOM 0 HA ARG A 45 10.781 -2.070 1.038 1.00 1.04 H new ATOM 0 HB2 ARG A 45 11.459 0.247 1.342 1.00 1.03 H new ATOM 0 HB3 ARG A 45 9.897 0.801 0.773 1.00 1.03 H new ATOM 0 HG2 ARG A 45 8.866 0.381 2.758 1.00 1.37 H new ATOM 0 HG3 ARG A 45 9.780 -1.085 3.055 1.00 1.37 H new ATOM 0 HD2 ARG A 45 11.592 0.062 3.999 1.00 1.78 H new ATOM 0 HD3 ARG A 45 11.237 1.549 3.143 1.00 1.78 H new ATOM 0 HE ARG A 45 9.098 1.518 4.693 1.00 2.21 H new ATOM 0 HH11 ARG A 45 12.386 0.542 5.577 1.00 3.14 H new ATOM 0 HH12 ARG A 45 12.164 0.976 7.275 1.00 3.14 H new ATOM 0 HH21 ARG A 45 8.847 2.099 6.826 1.00 3.34 H new ATOM 0 HH22 ARG A 45 10.162 1.857 7.981 1.00 3.34 H new ATOM 690 N PHE A 46 8.010 -0.927 -0.280 1.00 0.77 N ATOM 691 CA PHE A 46 6.687 -1.357 -0.609 1.00 0.81 C ATOM 692 C PHE A 46 6.465 -1.539 -2.104 1.00 0.98 C ATOM 693 O PHE A 46 6.385 -0.579 -2.860 1.00 1.61 O ATOM 694 CB PHE A 46 5.623 -0.450 -0.019 1.00 1.33 C ATOM 695 CG PHE A 46 5.645 1.041 -0.329 1.00 1.09 C ATOM 696 CD1 PHE A 46 6.779 1.738 -0.728 1.00 1.27 C ATOM 697 CD2 PHE A 46 4.486 1.764 -0.129 1.00 1.28 C ATOM 698 CE1 PHE A 46 6.724 3.117 -0.904 1.00 1.79 C ATOM 699 CE2 PHE A 46 4.436 3.118 -0.316 1.00 1.77 C ATOM 700 CZ PHE A 46 5.555 3.791 -0.693 1.00 2.07 C ATOM 0 H PHE A 46 8.269 -0.005 -0.631 1.00 0.77 H new ATOM 0 HA PHE A 46 6.588 -2.341 -0.150 1.00 0.81 H new ATOM 0 HB2 PHE A 46 4.654 -0.834 -0.338 1.00 1.33 H new ATOM 0 HB3 PHE A 46 5.668 -0.558 1.065 1.00 1.33 H new ATOM 0 HD1 PHE A 46 7.704 1.209 -0.902 1.00 1.27 H new ATOM 0 HD2 PHE A 46 3.592 1.245 0.184 1.00 1.28 H new ATOM 0 HE1 PHE A 46 7.609 3.656 -1.209 1.00 1.79 H new ATOM 0 HE2 PHE A 46 3.509 3.651 -0.164 1.00 1.77 H new ATOM 0 HZ PHE A 46 5.520 4.862 -0.826 1.00 2.07 H new ATOM 710 N SER A 47 6.314 -2.794 -2.494 1.00 0.83 N ATOM 711 CA SER A 47 6.064 -3.164 -3.883 1.00 1.07 C ATOM 712 C SER A 47 4.705 -3.857 -3.981 1.00 1.07 C ATOM 713 O SER A 47 4.544 -4.985 -3.514 1.00 1.22 O ATOM 714 CB SER A 47 7.171 -4.089 -4.391 1.00 1.34 C ATOM 715 OG SER A 47 8.458 -3.535 -4.156 1.00 1.91 O ATOM 0 H SER A 47 6.361 -3.589 -1.857 1.00 0.83 H new ATOM 0 HA SER A 47 6.057 -2.267 -4.502 1.00 1.07 H new ATOM 0 HB2 SER A 47 7.094 -5.057 -3.896 1.00 1.34 H new ATOM 0 HB3 SER A 47 7.039 -4.265 -5.458 1.00 1.34 H new ATOM 0 HG SER A 47 8.391 -2.558 -4.115 1.00 1.91 H new ATOM 721 N ILE A 48 3.729 -3.166 -4.563 1.00 1.27 N ATOM 722 CA ILE A 48 2.329 -3.605 -4.506 1.00 1.50 C ATOM 723 C ILE A 48 2.048 -4.851 -5.345 1.00 1.43 C ATOM 724 O ILE A 48 2.634 -5.063 -6.408 1.00 1.75 O ATOM 725 CB ILE A 48 1.317 -2.492 -4.903 1.00 2.21 C ATOM 726 CG1 ILE A 48 1.346 -2.197 -6.407 1.00 2.84 C ATOM 727 CG2 ILE A 48 1.587 -1.217 -4.116 1.00 2.84 C ATOM 728 CD1 ILE A 48 2.664 -1.654 -6.884 1.00 3.19 C ATOM 0 H ILE A 48 3.877 -2.300 -5.080 1.00 1.27 H new ATOM 0 HA ILE A 48 2.180 -3.853 -3.455 1.00 1.50 H new ATOM 0 HB ILE A 48 0.322 -2.862 -4.657 1.00 2.21 H new ATOM 0 HG12 ILE A 48 1.119 -3.112 -6.954 1.00 2.84 H new ATOM 0 HG13 ILE A 48 0.559 -1.481 -6.644 1.00 2.84 H new ATOM 0 HG21 ILE A 48 0.869 -0.450 -4.408 1.00 2.84 H new ATOM 0 HG22 ILE A 48 1.488 -1.420 -3.050 1.00 2.84 H new ATOM 0 HG23 ILE A 48 2.597 -0.867 -4.326 1.00 2.84 H new ATOM 0 HD11 ILE A 48 2.614 -1.468 -7.957 1.00 3.19 H new ATOM 0 HD12 ILE A 48 2.883 -0.722 -6.364 1.00 3.19 H new ATOM 0 HD13 ILE A 48 3.452 -2.378 -6.678 1.00 3.19 H new ATOM 740 N ASP A 49 1.144 -5.670 -4.823 1.00 1.31 N ATOM 741 CA ASP A 49 0.660 -6.864 -5.508 1.00 1.69 C ATOM 742 C ASP A 49 -0.740 -7.270 -5.026 1.00 1.64 C ATOM 743 O ASP A 49 -1.140 -7.045 -3.881 1.00 1.41 O ATOM 744 CB ASP A 49 1.624 -8.031 -5.300 1.00 2.12 C ATOM 745 CG ASP A 49 1.217 -9.269 -6.073 1.00 2.77 C ATOM 746 OD1 ASP A 49 1.632 -9.406 -7.243 1.00 3.31 O ATOM 747 OD2 ASP A 49 0.469 -10.103 -5.517 1.00 3.22 O ATOM 0 H ASP A 49 0.722 -5.524 -3.906 1.00 1.31 H new ATOM 0 HA ASP A 49 0.601 -6.622 -6.569 1.00 1.69 H new ATOM 0 HB2 ASP A 49 2.625 -7.729 -5.606 1.00 2.12 H new ATOM 0 HB3 ASP A 49 1.674 -8.271 -4.238 1.00 2.12 H new ATOM 752 N THR A 50 -1.471 -7.797 -5.989 1.00 2.02 N ATOM 753 CA THR A 50 -2.821 -8.364 -5.858 1.00 2.18 C ATOM 754 C THR A 50 -3.092 -9.254 -4.623 1.00 2.22 C ATOM 755 O THR A 50 -4.125 -9.085 -3.978 1.00 2.15 O ATOM 756 CB THR A 50 -3.148 -9.182 -7.123 1.00 2.76 C ATOM 757 OG1 THR A 50 -2.903 -8.378 -8.286 1.00 3.22 O ATOM 758 CG2 THR A 50 -4.601 -9.644 -7.122 1.00 3.25 C ATOM 0 H THR A 50 -1.127 -7.849 -6.948 1.00 2.02 H new ATOM 0 HA THR A 50 -3.463 -7.493 -5.724 1.00 2.18 H new ATOM 0 HB THR A 50 -2.509 -10.065 -7.135 1.00 2.76 H new ATOM 0 HG1 THR A 50 -3.109 -8.897 -9.092 1.00 3.22 H new ATOM 0 HG21 THR A 50 -4.801 -10.218 -8.027 1.00 3.25 H new ATOM 0 HG22 THR A 50 -4.783 -10.269 -6.248 1.00 3.25 H new ATOM 0 HG23 THR A 50 -5.259 -8.776 -7.091 1.00 3.25 H new ATOM 766 N LEU A 51 -2.169 -10.165 -4.288 1.00 2.53 N ATOM 767 CA LEU A 51 -2.528 -11.460 -3.653 1.00 2.91 C ATOM 768 C LEU A 51 -3.474 -11.399 -2.438 1.00 2.86 C ATOM 769 O LEU A 51 -4.338 -12.266 -2.310 1.00 3.11 O ATOM 770 CB LEU A 51 -1.258 -12.203 -3.234 1.00 3.32 C ATOM 771 CG LEU A 51 -0.415 -12.769 -4.377 1.00 3.88 C ATOM 772 CD1 LEU A 51 0.796 -13.498 -3.823 1.00 4.31 C ATOM 773 CD2 LEU A 51 -1.246 -13.701 -5.242 1.00 4.45 C ATOM 0 H LEU A 51 -1.169 -10.039 -4.442 1.00 2.53 H new ATOM 0 HA LEU A 51 -3.088 -11.980 -4.430 1.00 2.91 H new ATOM 0 HB2 LEU A 51 -0.637 -11.523 -2.651 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -1.540 -13.023 -2.574 1.00 3.32 H new ATOM 0 HG LEU A 51 -0.071 -11.942 -4.998 1.00 3.88 H new ATOM 0 HD11 LEU A 51 1.389 -13.897 -4.646 1.00 4.31 H new ATOM 0 HD12 LEU A 51 1.403 -12.805 -3.241 1.00 4.31 H new ATOM 0 HD13 LEU A 51 0.467 -14.317 -3.183 1.00 4.31 H new ATOM 0 HD21 LEU A 51 -0.629 -14.094 -6.050 1.00 4.45 H new ATOM 0 HD22 LEU A 51 -1.617 -14.526 -4.635 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -2.089 -13.152 -5.663 1.00 4.45 H new ATOM 785 N ARG A 52 -3.338 -10.421 -1.558 1.00 2.70 N ATOM 786 CA ARG A 52 -4.274 -10.288 -0.431 1.00 2.89 C ATOM 787 C ARG A 52 -5.701 -10.080 -0.927 1.00 2.74 C ATOM 788 O ARG A 52 -6.632 -10.768 -0.505 1.00 3.03 O ATOM 789 CB ARG A 52 -3.875 -9.142 0.498 1.00 3.01 C ATOM 790 CG ARG A 52 -4.849 -8.864 1.639 1.00 3.73 C ATOM 791 CD ARG A 52 -4.897 -9.995 2.656 1.00 4.23 C ATOM 792 NE ARG A 52 -5.725 -11.117 2.218 1.00 4.78 N ATOM 793 CZ ARG A 52 -5.882 -12.236 2.923 1.00 5.52 C ATOM 794 NH1 ARG A 52 -5.247 -12.391 4.077 1.00 5.84 N ATOM 795 NH2 ARG A 52 -6.681 -13.196 2.481 1.00 6.26 N ATOM 0 H ARG A 52 -2.604 -9.713 -1.592 1.00 2.70 H new ATOM 0 HA ARG A 52 -4.229 -11.219 0.134 1.00 2.89 H new ATOM 0 HB2 ARG A 52 -2.896 -9.363 0.923 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -3.767 -8.234 -0.096 1.00 3.01 H new ATOM 0 HG2 ARG A 52 -4.560 -7.941 2.141 1.00 3.73 H new ATOM 0 HG3 ARG A 52 -5.847 -8.706 1.230 1.00 3.73 H new ATOM 0 HD2 ARG A 52 -3.884 -10.350 2.846 1.00 4.23 H new ATOM 0 HD3 ARG A 52 -5.283 -9.612 3.601 1.00 4.23 H new ATOM 0 HE ARG A 52 -6.209 -11.039 1.324 1.00 4.78 H new ATOM 0 HH11 ARG A 52 -4.637 -11.652 4.427 1.00 5.84 H new ATOM 0 HH12 ARG A 52 -5.369 -13.249 4.615 1.00 5.84 H new ATOM 0 HH21 ARG A 52 -7.178 -13.079 1.598 1.00 6.26 H new ATOM 0 HH22 ARG A 52 -6.799 -14.052 3.024 1.00 6.26 H new ATOM 809 N CYS A 53 -5.839 -9.106 -1.807 1.00 2.45 N ATOM 810 CA CYS A 53 -7.125 -8.583 -2.232 1.00 2.49 C ATOM 811 C CYS A 53 -8.002 -9.618 -2.941 1.00 2.65 C ATOM 812 O CYS A 53 -7.509 -10.589 -3.520 1.00 2.79 O ATOM 813 CB CYS A 53 -6.948 -7.369 -3.120 1.00 2.60 C ATOM 814 SG CYS A 53 -8.520 -6.632 -3.574 1.00 3.04 S ATOM 0 H CYS A 53 -5.046 -8.647 -2.255 1.00 2.45 H new ATOM 0 HA CYS A 53 -7.645 -8.299 -1.317 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -6.336 -6.629 -2.604 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -6.408 -7.656 -4.022 1.00 2.60 H new ATOM 0 HG CYS A 53 -8.415 -6.069 -4.741 1.00 3.04 H new ATOM 819 N VAL A 54 -9.319 -9.374 -2.876 1.00 2.91 N ATOM 820 CA VAL A 54 -10.349 -10.306 -3.335 1.00 3.32 C ATOM 821 C VAL A 54 -10.277 -11.580 -2.503 1.00 3.50 C ATOM 822 O VAL A 54 -10.783 -12.639 -2.873 1.00 4.01 O ATOM 823 CB VAL A 54 -10.206 -10.632 -4.850 1.00 3.67 C ATOM 824 CG1 VAL A 54 -11.442 -11.348 -5.384 1.00 4.32 C ATOM 825 CG2 VAL A 54 -9.947 -9.365 -5.655 1.00 3.77 C ATOM 0 H VAL A 54 -9.701 -8.508 -2.496 1.00 2.91 H new ATOM 0 HA VAL A 54 -11.323 -9.834 -3.204 1.00 3.32 H new ATOM 0 HB VAL A 54 -9.351 -11.299 -4.961 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -11.309 -11.561 -6.445 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -11.584 -12.283 -4.841 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -12.317 -10.713 -5.248 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -9.851 -9.618 -6.711 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -10.779 -8.673 -5.522 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -9.026 -8.896 -5.309 1.00 3.77 H new ATOM 835 N GLY A 55 -9.652 -11.448 -1.347 1.00 3.31 N ATOM 836 CA GLY A 55 -9.501 -12.558 -0.456 1.00 3.81 C ATOM 837 C GLY A 55 -10.164 -12.347 0.890 1.00 3.97 C ATOM 838 O GLY A 55 -9.468 -12.360 1.905 1.00 4.19 O ATOM 0 H GLY A 55 -9.243 -10.575 -1.012 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -9.921 -13.449 -0.923 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -8.439 -12.749 -0.303 1.00 3.81 H new ATOM 842 N GLY A 56 -11.493 -12.162 0.927 1.00 4.09 N ATOM 843 CA GLY A 56 -12.168 -12.223 2.216 1.00 4.39 C ATOM 844 C GLY A 56 -11.673 -11.205 3.237 1.00 4.05 C ATOM 845 O GLY A 56 -11.224 -11.608 4.309 1.00 4.42 O ATOM 0 H GLY A 56 -12.089 -11.979 0.120 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -13.236 -12.073 2.060 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -12.044 -13.224 2.630 1.00 4.39 H new ATOM 849 N CYS A 57 -11.737 -9.897 2.959 1.00 3.52 N ATOM 850 CA CYS A 57 -10.813 -8.961 3.602 1.00 3.24 C ATOM 851 C CYS A 57 -11.567 -7.779 4.226 1.00 3.09 C ATOM 852 O CYS A 57 -11.181 -7.286 5.287 1.00 3.16 O ATOM 853 CB CYS A 57 -9.942 -8.255 2.547 1.00 2.99 C ATOM 854 SG CYS A 57 -9.450 -9.245 1.113 1.00 3.26 S ATOM 0 H CYS A 57 -12.401 -9.473 2.311 1.00 3.52 H new ATOM 0 HA CYS A 57 -10.253 -9.554 4.325 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -10.483 -7.380 2.188 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -9.039 -7.892 3.037 1.00 2.99 H new ATOM 0 HG CYS A 57 -8.167 -9.451 1.148 1.00 3.26 H new ATOM 859 N ALA A 58 -12.649 -7.371 3.574 1.00 3.13 N ATOM 860 CA ALA A 58 -13.287 -6.069 3.801 1.00 3.16 C ATOM 861 C ALA A 58 -13.593 -5.700 5.260 1.00 3.34 C ATOM 862 O ALA A 58 -13.677 -4.512 5.563 1.00 3.37 O ATOM 863 CB ALA A 58 -14.562 -5.976 2.984 1.00 3.64 C ATOM 0 H ALA A 58 -13.117 -7.936 2.865 1.00 3.13 H new ATOM 0 HA ALA A 58 -12.538 -5.344 3.483 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -15.034 -5.008 3.155 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -14.324 -6.082 1.926 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -15.245 -6.770 3.284 1.00 3.64 H new ATOM 869 N LEU A 59 -13.812 -6.655 6.173 1.00 3.64 N ATOM 870 CA LEU A 59 -14.086 -6.240 7.556 1.00 3.95 C ATOM 871 C LEU A 59 -12.832 -5.724 8.265 1.00 3.73 C ATOM 872 O LEU A 59 -12.866 -5.414 9.458 1.00 4.11 O ATOM 873 CB LEU A 59 -14.678 -7.399 8.363 1.00 4.52 C ATOM 874 CG LEU A 59 -16.183 -7.603 8.208 1.00 4.95 C ATOM 875 CD1 LEU A 59 -16.648 -8.765 9.072 1.00 5.44 C ATOM 876 CD2 LEU A 59 -16.932 -6.333 8.581 1.00 5.35 C ATOM 0 H LEU A 59 -13.807 -7.660 5.998 1.00 3.64 H new ATOM 0 HA LEU A 59 -14.806 -5.424 7.499 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -14.172 -8.319 8.071 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -14.457 -7.235 9.418 1.00 4.52 H new ATOM 0 HG LEU A 59 -16.397 -7.836 7.165 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -17.723 -8.900 8.952 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -16.132 -9.675 8.766 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -16.423 -8.554 10.117 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -18.004 -6.495 8.465 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -16.714 -6.073 9.617 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -16.616 -5.519 7.929 1.00 5.35 H new ATOM 888 N ALA A 60 -11.733 -5.628 7.538 1.00 3.22 N ATOM 889 CA ALA A 60 -10.612 -4.788 7.917 1.00 3.14 C ATOM 890 C ALA A 60 -10.381 -3.765 6.819 1.00 2.75 C ATOM 891 O ALA A 60 -10.779 -4.009 5.683 1.00 2.52 O ATOM 892 CB ALA A 60 -9.368 -5.636 8.137 1.00 3.17 C ATOM 0 H ALA A 60 -11.593 -6.134 6.663 1.00 3.22 H new ATOM 0 HA ALA A 60 -10.832 -4.273 8.852 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -8.535 -4.993 8.421 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -9.556 -6.358 8.931 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -9.121 -6.165 7.217 1.00 3.17 H new ATOM 898 N PRO A 61 -9.737 -2.627 7.089 1.00 2.94 N ATOM 899 CA PRO A 61 -9.054 -1.921 6.021 1.00 2.76 C ATOM 900 C PRO A 61 -7.750 -2.655 5.729 1.00 2.12 C ATOM 901 O PRO A 61 -6.921 -2.826 6.632 1.00 2.13 O ATOM 902 CB PRO A 61 -8.795 -0.535 6.619 1.00 3.40 C ATOM 903 CG PRO A 61 -8.775 -0.744 8.100 1.00 3.83 C ATOM 904 CD PRO A 61 -9.648 -1.942 8.388 1.00 3.56 C ATOM 0 HA PRO A 61 -9.609 -1.858 5.085 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -7.849 -0.125 6.266 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -9.575 0.170 6.331 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -7.758 -0.915 8.452 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -9.148 0.139 8.619 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -9.208 -2.585 9.151 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -10.631 -1.643 8.752 1.00 3.56 H new ATOM 912 N ILE A 62 -7.537 -3.094 4.502 1.00 1.88 N ATOM 913 CA ILE A 62 -6.340 -3.866 4.233 1.00 1.44 C ATOM 914 C ILE A 62 -5.299 -3.094 3.445 1.00 1.43 C ATOM 915 O ILE A 62 -5.589 -2.514 2.399 1.00 1.92 O ATOM 916 CB ILE A 62 -6.652 -5.189 3.493 1.00 1.76 C ATOM 917 CG1 ILE A 62 -7.323 -4.916 2.144 1.00 2.26 C ATOM 918 CG2 ILE A 62 -7.527 -6.085 4.359 1.00 2.41 C ATOM 919 CD1 ILE A 62 -7.417 -6.135 1.255 1.00 2.69 C ATOM 0 H ILE A 62 -8.152 -2.937 3.703 1.00 1.88 H new ATOM 0 HA ILE A 62 -5.927 -4.092 5.216 1.00 1.44 H new ATOM 0 HB ILE A 62 -5.711 -5.705 3.301 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -8.326 -4.527 2.319 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -6.766 -4.138 1.622 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -7.739 -7.012 3.826 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -7.007 -6.312 5.289 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -8.463 -5.573 4.582 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -7.903 -5.865 0.318 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -6.416 -6.513 1.049 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -8.000 -6.907 1.757 1.00 2.69 H new ATOM 931 N VAL A 63 -4.087 -3.075 3.964 1.00 1.10 N ATOM 932 CA VAL A 63 -2.914 -2.925 3.135 1.00 1.04 C ATOM 933 C VAL A 63 -1.829 -3.765 3.735 1.00 0.79 C ATOM 934 O VAL A 63 -1.456 -3.574 4.870 1.00 0.90 O ATOM 935 CB VAL A 63 -2.443 -1.476 2.982 1.00 1.33 C ATOM 936 CG1 VAL A 63 -2.795 -0.959 1.596 1.00 1.73 C ATOM 937 CG2 VAL A 63 -3.057 -0.606 4.054 1.00 1.87 C ATOM 0 H VAL A 63 -3.892 -3.162 4.961 1.00 1.10 H new ATOM 0 HA VAL A 63 -3.168 -3.250 2.126 1.00 1.04 H new ATOM 0 HB VAL A 63 -1.360 -1.441 3.099 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -2.457 0.072 1.496 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -2.306 -1.576 0.842 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -3.875 -1.002 1.455 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -2.712 0.421 3.931 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -4.143 -0.636 3.969 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -2.759 -0.974 5.036 1.00 1.87 H new ATOM 947 N MET A 64 -1.317 -4.696 3.009 1.00 0.71 N ATOM 948 CA MET A 64 -0.354 -5.584 3.590 1.00 0.62 C ATOM 949 C MET A 64 0.970 -5.291 2.958 1.00 0.58 C ATOM 950 O MET A 64 1.005 -5.107 1.782 1.00 0.71 O ATOM 951 CB MET A 64 -0.808 -7.017 3.311 1.00 0.74 C ATOM 952 CG MET A 64 0.129 -8.088 3.810 1.00 0.74 C ATOM 953 SD MET A 64 -0.477 -9.741 3.414 1.00 0.93 S ATOM 954 CE MET A 64 0.749 -10.774 4.215 1.00 1.65 C ATOM 0 H MET A 64 -1.539 -4.867 2.028 1.00 0.71 H new ATOM 0 HA MET A 64 -0.264 -5.454 4.669 1.00 0.62 H new ATOM 0 HB2 MET A 64 -1.786 -7.168 3.768 1.00 0.74 H new ATOM 0 HB3 MET A 64 -0.936 -7.139 2.236 1.00 0.74 H new ATOM 0 HG2 MET A 64 1.114 -7.945 3.366 1.00 0.74 H new ATOM 0 HG3 MET A 64 0.249 -7.993 4.889 1.00 0.74 H new ATOM 0 HE1 MET A 64 0.388 -11.802 4.255 1.00 1.65 H new ATOM 0 HE2 MET A 64 1.680 -10.738 3.650 1.00 1.65 H new ATOM 0 HE3 MET A 64 0.925 -10.411 5.228 1.00 1.65 H new ATOM 964 N VAL A 65 2.046 -5.207 3.713 1.00 0.53 N ATOM 965 CA VAL A 65 3.355 -5.148 3.088 1.00 0.52 C ATOM 966 C VAL A 65 4.122 -6.339 3.558 1.00 0.54 C ATOM 967 O VAL A 65 4.427 -6.436 4.732 1.00 0.60 O ATOM 968 CB VAL A 65 4.139 -3.874 3.462 1.00 0.61 C ATOM 969 CG1 VAL A 65 3.948 -2.768 2.449 1.00 0.76 C ATOM 970 CG2 VAL A 65 3.715 -3.396 4.819 1.00 0.74 C ATOM 0 H VAL A 65 2.046 -5.178 4.733 1.00 0.53 H new ATOM 0 HA VAL A 65 3.223 -5.134 2.006 1.00 0.52 H new ATOM 0 HB VAL A 65 5.198 -4.133 3.471 1.00 0.61 H new ATOM 0 HG11 VAL A 65 4.519 -1.892 2.755 1.00 0.76 H new ATOM 0 HG12 VAL A 65 4.296 -3.105 1.473 1.00 0.76 H new ATOM 0 HG13 VAL A 65 2.891 -2.509 2.388 1.00 0.76 H new ATOM 0 HG21 VAL A 65 4.272 -2.496 5.078 1.00 0.74 H new ATOM 0 HG22 VAL A 65 2.648 -3.172 4.809 1.00 0.74 H new ATOM 0 HG23 VAL A 65 3.916 -4.172 5.557 1.00 0.74 H new ATOM 980 N GLY A 66 4.440 -7.240 2.657 1.00 0.58 N ATOM 981 CA GLY A 66 5.010 -8.481 3.062 1.00 0.69 C ATOM 982 C GLY A 66 4.164 -9.113 4.133 1.00 0.75 C ATOM 983 O GLY A 66 2.999 -8.739 4.352 1.00 1.10 O ATOM 0 H GLY A 66 4.311 -7.129 1.651 1.00 0.58 H new ATOM 0 HA2 GLY A 66 5.087 -9.151 2.206 1.00 0.69 H new ATOM 0 HA3 GLY A 66 6.022 -8.321 3.434 1.00 0.69 H new ATOM 987 N GLU A 67 4.767 -9.992 4.862 1.00 0.91 N ATOM 988 CA GLU A 67 4.124 -10.550 6.040 1.00 1.04 C ATOM 989 C GLU A 67 4.208 -9.555 7.203 1.00 1.02 C ATOM 990 O GLU A 67 4.390 -9.937 8.360 1.00 1.22 O ATOM 991 CB GLU A 67 4.730 -11.914 6.421 1.00 1.30 C ATOM 992 CG GLU A 67 6.180 -12.119 5.995 1.00 1.80 C ATOM 993 CD GLU A 67 7.145 -11.160 6.660 1.00 2.46 C ATOM 994 OE1 GLU A 67 7.597 -11.445 7.791 1.00 2.99 O ATOM 995 OE2 GLU A 67 7.463 -10.122 6.053 1.00 3.01 O ATOM 0 H GLU A 67 5.704 -10.349 4.676 1.00 0.91 H new ATOM 0 HA GLU A 67 3.073 -10.724 5.809 1.00 1.04 H new ATOM 0 HB2 GLU A 67 4.665 -12.034 7.502 1.00 1.30 H new ATOM 0 HB3 GLU A 67 4.122 -12.701 5.976 1.00 1.30 H new ATOM 0 HG2 GLU A 67 6.478 -13.141 6.227 1.00 1.80 H new ATOM 0 HG3 GLU A 67 6.253 -12.004 4.914 1.00 1.80 H new ATOM 1002 N LYS A 68 4.044 -8.268 6.877 1.00 0.86 N ATOM 1003 CA LYS A 68 4.064 -7.203 7.870 1.00 0.93 C ATOM 1004 C LYS A 68 2.649 -6.686 8.128 1.00 0.87 C ATOM 1005 O LYS A 68 2.295 -6.404 9.267 1.00 1.06 O ATOM 1006 CB LYS A 68 4.984 -6.045 7.426 1.00 0.94 C ATOM 1007 CG LYS A 68 6.403 -6.459 7.039 1.00 1.04 C ATOM 1008 CD LYS A 68 7.002 -7.350 8.110 1.00 1.33 C ATOM 1009 CE LYS A 68 8.396 -7.818 7.755 1.00 1.94 C ATOM 1010 NZ LYS A 68 8.748 -9.059 8.484 1.00 2.62 N ATOM 0 H LYS A 68 3.895 -7.943 5.922 1.00 0.86 H new ATOM 0 HA LYS A 68 4.462 -7.616 8.797 1.00 0.93 H new ATOM 0 HB2 LYS A 68 4.524 -5.541 6.576 1.00 0.94 H new ATOM 0 HB3 LYS A 68 5.042 -5.317 8.235 1.00 0.94 H new ATOM 0 HG2 LYS A 68 6.388 -6.986 6.085 1.00 1.04 H new ATOM 0 HG3 LYS A 68 7.024 -5.573 6.904 1.00 1.04 H new ATOM 0 HD2 LYS A 68 7.033 -6.808 9.055 1.00 1.33 H new ATOM 0 HD3 LYS A 68 6.358 -8.216 8.261 1.00 1.33 H new ATOM 0 HE2 LYS A 68 8.461 -7.993 6.681 1.00 1.94 H new ATOM 0 HE3 LYS A 68 9.117 -7.036 7.994 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 9.650 -9.430 8.122 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 8.841 -8.851 9.499 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 8.000 -9.768 8.343 1.00 2.62 H new ATOM 1024 N VAL A 69 1.844 -6.615 7.067 1.00 0.69 N ATOM 1025 CA VAL A 69 0.431 -6.135 7.148 1.00 0.67 C ATOM 1026 C VAL A 69 0.272 -4.744 7.821 1.00 0.75 C ATOM 1027 O VAL A 69 0.399 -4.610 9.043 1.00 0.98 O ATOM 1028 CB VAL A 69 -0.467 -7.157 7.883 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -1.893 -6.638 8.016 1.00 1.44 C ATOM 1030 CG2 VAL A 69 -0.461 -8.482 7.142 1.00 1.51 C ATOM 0 H VAL A 69 2.134 -6.882 6.126 1.00 0.69 H new ATOM 0 HA VAL A 69 0.112 -6.030 6.111 1.00 0.67 H new ATOM 0 HB VAL A 69 -0.065 -7.304 8.885 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -2.502 -7.377 8.537 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -1.890 -5.707 8.582 1.00 1.44 H new ATOM 0 HG13 VAL A 69 -2.309 -6.459 7.025 1.00 1.44 H new ATOM 0 HG21 VAL A 69 -1.096 -9.195 7.667 1.00 1.51 H new ATOM 0 HG22 VAL A 69 -0.840 -8.335 6.131 1.00 1.51 H new ATOM 0 HG23 VAL A 69 0.557 -8.868 7.096 1.00 1.51 H new ATOM 1040 N TYR A 70 -0.056 -3.717 7.015 1.00 0.69 N ATOM 1041 CA TYR A 70 -0.102 -2.316 7.489 1.00 0.82 C ATOM 1042 C TYR A 70 -1.435 -1.617 7.184 1.00 0.90 C ATOM 1043 O TYR A 70 -2.431 -2.233 6.758 1.00 0.92 O ATOM 1044 CB TYR A 70 1.013 -1.484 6.845 1.00 0.80 C ATOM 1045 CG TYR A 70 2.389 -1.780 7.390 1.00 0.85 C ATOM 1046 CD1 TYR A 70 2.674 -3.003 7.935 1.00 1.34 C ATOM 1047 CD2 TYR A 70 3.410 -0.848 7.321 1.00 1.00 C ATOM 1048 CE1 TYR A 70 3.909 -3.305 8.409 1.00 1.43 C ATOM 1049 CE2 TYR A 70 4.661 -1.137 7.792 1.00 1.12 C ATOM 1050 CZ TYR A 70 4.916 -2.372 8.339 1.00 1.11 C ATOM 1051 OH TYR A 70 6.172 -2.673 8.818 1.00 1.28 O ATOM 0 H TYR A 70 -0.294 -3.829 6.030 1.00 0.69 H new ATOM 0 HA TYR A 70 0.024 -2.375 8.570 1.00 0.82 H new ATOM 0 HB2 TYR A 70 1.012 -1.664 5.770 1.00 0.80 H new ATOM 0 HB3 TYR A 70 0.795 -0.426 6.992 1.00 0.80 H new ATOM 0 HD1 TYR A 70 1.894 -3.748 7.989 1.00 1.34 H new ATOM 0 HD2 TYR A 70 3.216 0.122 6.889 1.00 1.00 H new ATOM 0 HE1 TYR A 70 4.100 -4.276 8.840 1.00 1.43 H new ATOM 0 HE2 TYR A 70 5.446 -0.397 7.734 1.00 1.12 H new ATOM 0 HH TYR A 70 6.764 -1.903 8.690 1.00 1.28 H new ATOM 1061 N GLY A 71 -1.423 -0.302 7.407 1.00 1.04 N ATOM 1062 CA GLY A 71 -2.588 0.520 7.171 1.00 1.17 C ATOM 1063 C GLY A 71 -2.280 1.738 6.313 1.00 1.20 C ATOM 1064 O GLY A 71 -2.915 2.782 6.465 1.00 1.49 O ATOM 0 H GLY A 71 -0.611 0.209 7.752 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -3.358 -0.078 6.683 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -2.997 0.847 8.127 1.00 1.17 H new ATOM 1068 N ASN A 72 -1.296 1.621 5.417 1.00 1.02 N ATOM 1069 CA ASN A 72 -1.037 2.677 4.439 1.00 1.05 C ATOM 1070 C ASN A 72 -1.902 2.395 3.218 1.00 1.32 C ATOM 1071 O ASN A 72 -1.479 1.740 2.273 1.00 1.83 O ATOM 1072 CB ASN A 72 0.466 2.788 4.061 1.00 0.86 C ATOM 1073 CG ASN A 72 0.745 3.983 3.152 1.00 0.90 C ATOM 1074 OD1 ASN A 72 1.830 4.549 3.172 1.00 1.55 O ATOM 1075 ND2 ASN A 72 -0.232 4.370 2.343 1.00 1.31 N ATOM 0 H ASN A 72 -0.674 0.816 5.350 1.00 1.02 H new ATOM 0 HA ASN A 72 -1.294 3.643 4.874 1.00 1.05 H new ATOM 0 HB2 ASN A 72 1.062 2.878 4.969 1.00 0.86 H new ATOM 0 HB3 ASN A 72 0.782 1.872 3.562 1.00 0.86 H new ATOM 0 HD21 ASN A 72 -0.090 5.160 1.714 1.00 1.31 H new ATOM 0 HD22 ASN A 72 -1.125 3.877 2.350 1.00 1.31 H new ATOM 1082 N VAL A 73 -3.111 2.929 3.249 1.00 1.43 N ATOM 1083 CA VAL A 73 -4.151 2.560 2.295 1.00 1.78 C ATOM 1084 C VAL A 73 -4.580 3.710 1.428 1.00 1.54 C ATOM 1085 O VAL A 73 -4.006 3.988 0.380 1.00 2.08 O ATOM 1086 CB VAL A 73 -5.423 2.114 3.020 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -5.873 0.735 2.594 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -5.219 2.197 4.514 1.00 3.06 C ATOM 0 H VAL A 73 -3.402 3.628 3.932 1.00 1.43 H new ATOM 0 HA VAL A 73 -3.710 1.766 1.693 1.00 1.78 H new ATOM 0 HB VAL A 73 -6.227 2.794 2.739 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -6.779 0.464 3.136 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -6.077 0.733 1.523 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -5.088 0.012 2.815 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -6.128 1.878 5.024 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -4.393 1.548 4.805 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -4.988 3.225 4.793 1.00 3.06 H new ATOM 1098 N THR A 74 -5.621 4.368 1.901 1.00 1.27 N ATOM 1099 CA THR A 74 -6.352 5.311 1.099 1.00 1.39 C ATOM 1100 C THR A 74 -6.649 6.643 1.830 1.00 1.32 C ATOM 1101 O THR A 74 -6.139 7.682 1.415 1.00 1.60 O ATOM 1102 CB THR A 74 -7.659 4.652 0.566 1.00 1.90 C ATOM 1103 OG1 THR A 74 -8.448 4.119 1.636 1.00 2.46 O ATOM 1104 CG2 THR A 74 -7.345 3.520 -0.392 1.00 2.49 C ATOM 0 H THR A 74 -5.978 4.259 2.850 1.00 1.27 H new ATOM 0 HA THR A 74 -5.713 5.578 0.257 1.00 1.39 H new ATOM 0 HB THR A 74 -8.216 5.435 0.052 1.00 1.90 H new ATOM 0 HG1 THR A 74 -9.262 3.714 1.271 1.00 2.46 H new ATOM 0 HG21 THR A 74 -8.275 3.077 -0.749 1.00 2.49 H new ATOM 0 HG22 THR A 74 -6.778 3.907 -1.239 1.00 2.49 H new ATOM 0 HG23 THR A 74 -6.756 2.761 0.122 1.00 2.49 H new ATOM 1112 N PRO A 75 -7.410 6.657 2.953 1.00 1.58 N ATOM 1113 CA PRO A 75 -8.023 7.878 3.463 1.00 1.81 C ATOM 1114 C PRO A 75 -7.109 8.662 4.393 1.00 1.51 C ATOM 1115 O PRO A 75 -7.333 8.717 5.602 1.00 1.78 O ATOM 1116 CB PRO A 75 -9.252 7.360 4.224 1.00 2.39 C ATOM 1117 CG PRO A 75 -9.028 5.891 4.447 1.00 2.65 C ATOM 1118 CD PRO A 75 -7.680 5.543 3.863 1.00 2.23 C ATOM 0 HA PRO A 75 -8.257 8.577 2.660 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -9.369 7.883 5.173 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -10.163 7.531 3.651 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -9.057 5.656 5.511 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -9.815 5.307 3.970 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -6.916 5.461 4.636 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -7.704 4.589 3.336 1.00 2.23 H new ATOM 1126 N GLY A 76 -6.065 9.252 3.830 1.00 1.33 N ATOM 1127 CA GLY A 76 -5.166 10.075 4.610 1.00 1.40 C ATOM 1128 C GLY A 76 -4.198 9.261 5.433 1.00 1.19 C ATOM 1129 O GLY A 76 -3.177 9.774 5.894 1.00 1.24 O ATOM 0 H GLY A 76 -5.824 9.174 2.842 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -4.607 10.730 3.941 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -5.749 10.717 5.271 1.00 1.40 H new ATOM 1133 N GLN A 77 -4.464 7.963 5.524 1.00 1.05 N ATOM 1134 CA GLN A 77 -3.706 7.084 6.409 1.00 1.07 C ATOM 1135 C GLN A 77 -2.369 6.895 5.764 1.00 0.83 C ATOM 1136 O GLN A 77 -1.344 6.702 6.408 1.00 0.84 O ATOM 1137 CB GLN A 77 -4.388 5.716 6.579 1.00 1.23 C ATOM 1138 CG GLN A 77 -5.873 5.786 6.896 1.00 1.61 C ATOM 1139 CD GLN A 77 -6.421 4.487 7.453 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -6.372 4.242 8.657 1.00 1.86 O ATOM 1141 NE2 GLN A 77 -6.965 3.648 6.585 1.00 1.87 N ATOM 0 H GLN A 77 -5.200 7.495 4.995 1.00 1.05 H new ATOM 0 HA GLN A 77 -3.632 7.527 7.402 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -4.252 5.140 5.664 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -3.885 5.170 7.377 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -6.048 6.586 7.615 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -6.421 6.046 5.990 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -6.988 3.884 5.593 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -7.361 2.765 6.908 1.00 1.87 H new ATOM 1150 N VAL A 78 -2.433 7.060 4.465 1.00 0.69 N ATOM 1151 CA VAL A 78 -1.338 6.919 3.576 1.00 0.59 C ATOM 1152 C VAL A 78 -0.101 7.649 4.087 1.00 0.55 C ATOM 1153 O VAL A 78 0.879 7.015 4.436 1.00 0.52 O ATOM 1154 CB VAL A 78 -1.769 7.463 2.206 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -2.798 6.571 1.544 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -2.331 8.847 2.349 1.00 0.97 C ATOM 0 H VAL A 78 -3.300 7.309 3.989 1.00 0.69 H new ATOM 0 HA VAL A 78 -1.065 5.867 3.497 1.00 0.59 H new ATOM 0 HB VAL A 78 -0.881 7.487 1.574 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -3.076 6.991 0.578 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -2.378 5.576 1.399 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -3.682 6.503 2.178 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -2.632 9.220 1.370 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -3.197 8.821 3.010 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -1.572 9.506 2.771 1.00 0.97 H new ATOM 1166 N LYS A 79 -0.198 8.968 4.238 1.00 0.66 N ATOM 1167 CA LYS A 79 0.971 9.799 4.454 1.00 0.76 C ATOM 1168 C LYS A 79 1.721 9.362 5.696 1.00 0.71 C ATOM 1169 O LYS A 79 2.946 9.280 5.717 1.00 0.69 O ATOM 1170 CB LYS A 79 0.571 11.276 4.561 1.00 1.01 C ATOM 1171 CG LYS A 79 -0.645 11.525 5.441 1.00 1.56 C ATOM 1172 CD LYS A 79 -0.795 12.997 5.786 1.00 1.70 C ATOM 1173 CE LYS A 79 -2.055 13.254 6.597 1.00 1.81 C ATOM 1174 NZ LYS A 79 -3.284 13.115 5.772 1.00 2.13 N ATOM 0 H LYS A 79 -1.080 9.480 4.214 1.00 0.66 H new ATOM 0 HA LYS A 79 1.633 9.681 3.596 1.00 0.76 H new ATOM 0 HB2 LYS A 79 1.414 11.843 4.955 1.00 1.01 H new ATOM 0 HB3 LYS A 79 0.368 11.660 3.561 1.00 1.01 H new ATOM 0 HG2 LYS A 79 -1.542 11.178 4.929 1.00 1.56 H new ATOM 0 HG3 LYS A 79 -0.556 10.943 6.358 1.00 1.56 H new ATOM 0 HD2 LYS A 79 0.076 13.330 6.350 1.00 1.70 H new ATOM 0 HD3 LYS A 79 -0.825 13.585 4.869 1.00 1.70 H new ATOM 0 HE2 LYS A 79 -2.098 12.555 7.432 1.00 1.81 H new ATOM 0 HE3 LYS A 79 -2.015 14.257 7.022 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 -4.083 13.567 6.261 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 -3.137 13.574 4.850 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 -3.493 12.106 5.627 1.00 2.13 H new ATOM 1188 N LYS A 80 0.958 9.017 6.703 1.00 0.77 N ATOM 1189 CA LYS A 80 1.494 8.733 8.005 1.00 0.85 C ATOM 1190 C LYS A 80 2.021 7.343 8.031 1.00 0.77 C ATOM 1191 O LYS A 80 3.121 7.077 8.507 1.00 0.79 O ATOM 1192 CB LYS A 80 0.390 8.900 9.036 1.00 1.14 C ATOM 1193 CG LYS A 80 -0.752 9.769 8.542 1.00 1.18 C ATOM 1194 CD LYS A 80 -2.095 9.083 8.686 1.00 1.40 C ATOM 1195 CE LYS A 80 -2.679 9.288 10.077 1.00 2.03 C ATOM 1196 NZ LYS A 80 -3.981 8.593 10.251 1.00 2.41 N ATOM 0 H LYS A 80 -0.056 8.926 6.640 1.00 0.77 H new ATOM 0 HA LYS A 80 2.309 9.419 8.235 1.00 0.85 H new ATOM 0 HB2 LYS A 80 0.002 7.918 9.308 1.00 1.14 H new ATOM 0 HB3 LYS A 80 0.809 9.339 9.942 1.00 1.14 H new ATOM 0 HG2 LYS A 80 -0.762 10.705 9.100 1.00 1.18 H new ATOM 0 HG3 LYS A 80 -0.586 10.024 7.495 1.00 1.18 H new ATOM 0 HD2 LYS A 80 -2.786 9.473 7.939 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -1.983 8.017 8.491 1.00 1.40 H new ATOM 0 HE2 LYS A 80 -1.973 8.923 10.822 1.00 2.03 H new ATOM 0 HE3 LYS A 80 -2.812 10.354 10.259 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -4.339 8.762 11.213 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 -4.665 8.959 9.558 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 -3.852 7.572 10.104 1.00 2.41 H new ATOM 1210 N ILE A 81 1.212 6.456 7.519 1.00 0.76 N ATOM 1211 CA ILE A 81 1.594 5.074 7.430 1.00 0.81 C ATOM 1212 C ILE A 81 2.683 4.897 6.373 1.00 0.70 C ATOM 1213 O ILE A 81 3.262 3.835 6.240 1.00 0.84 O ATOM 1214 CB ILE A 81 0.391 4.167 7.148 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -0.720 4.430 8.168 1.00 1.08 C ATOM 1216 CG2 ILE A 81 0.817 2.702 7.231 1.00 1.07 C ATOM 1217 CD1 ILE A 81 -0.318 4.142 9.596 1.00 1.23 C ATOM 0 H ILE A 81 0.282 6.667 7.156 1.00 0.76 H new ATOM 0 HA ILE A 81 1.996 4.772 8.397 1.00 0.81 H new ATOM 0 HB ILE A 81 0.017 4.383 6.147 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -1.032 5.472 8.091 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -1.586 3.819 7.914 1.00 1.08 H new ATOM 0 HG21 ILE A 81 -0.042 2.061 7.030 1.00 1.07 H new ATOM 0 HG22 ILE A 81 1.596 2.507 6.494 1.00 1.07 H new ATOM 0 HG23 ILE A 81 1.201 2.491 8.229 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -1.157 4.352 10.260 1.00 1.23 H new ATOM 0 HD12 ILE A 81 -0.035 3.094 9.690 1.00 1.23 H new ATOM 0 HD13 ILE A 81 0.528 4.772 9.870 1.00 1.23 H new ATOM 1229 N LEU A 82 2.922 5.921 5.575 1.00 0.54 N ATOM 1230 CA LEU A 82 4.089 5.927 4.709 1.00 0.54 C ATOM 1231 C LEU A 82 5.355 5.896 5.544 1.00 0.59 C ATOM 1232 O LEU A 82 6.362 5.334 5.130 1.00 0.65 O ATOM 1233 CB LEU A 82 4.106 7.140 3.782 1.00 0.51 C ATOM 1234 CG LEU A 82 5.422 7.333 3.031 1.00 0.63 C ATOM 1235 CD1 LEU A 82 5.615 6.237 1.993 1.00 0.79 C ATOM 1236 CD2 LEU A 82 5.483 8.708 2.387 1.00 0.76 C ATOM 0 H LEU A 82 2.332 6.751 5.507 1.00 0.54 H new ATOM 0 HA LEU A 82 4.040 5.035 4.084 1.00 0.54 H new ATOM 0 HB2 LEU A 82 3.298 7.041 3.057 1.00 0.51 H new ATOM 0 HB3 LEU A 82 3.900 8.035 4.369 1.00 0.51 H new ATOM 0 HG LEU A 82 6.237 7.265 3.752 1.00 0.63 H new ATOM 0 HD11 LEU A 82 6.558 6.394 1.470 1.00 0.79 H new ATOM 0 HD12 LEU A 82 5.631 5.266 2.488 1.00 0.79 H new ATOM 0 HD13 LEU A 82 4.794 6.265 1.277 1.00 0.79 H new ATOM 0 HD21 LEU A 82 6.430 8.821 1.859 1.00 0.76 H new ATOM 0 HD22 LEU A 82 4.659 8.817 1.682 1.00 0.76 H new ATOM 0 HD23 LEU A 82 5.404 9.475 3.158 1.00 0.76 H new ATOM 1248 N ALA A 83 5.321 6.541 6.712 1.00 0.62 N ATOM 1249 CA ALA A 83 6.420 6.397 7.653 1.00 0.73 C ATOM 1250 C ALA A 83 6.571 4.932 8.009 1.00 0.74 C ATOM 1251 O ALA A 83 7.670 4.439 8.264 1.00 0.88 O ATOM 1252 CB ALA A 83 6.205 7.239 8.898 1.00 0.84 C ATOM 0 H ALA A 83 4.563 7.151 7.019 1.00 0.62 H new ATOM 0 HA ALA A 83 7.336 6.757 7.185 1.00 0.73 H new ATOM 0 HB1 ALA A 83 7.047 7.105 9.578 1.00 0.84 H new ATOM 0 HB2 ALA A 83 6.128 8.290 8.618 1.00 0.84 H new ATOM 0 HB3 ALA A 83 5.286 6.927 9.394 1.00 0.84 H new ATOM 1258 N GLU A 84 5.439 4.248 8.030 1.00 0.64 N ATOM 1259 CA GLU A 84 5.411 2.809 8.175 1.00 0.72 C ATOM 1260 C GLU A 84 5.943 2.118 6.918 1.00 0.72 C ATOM 1261 O GLU A 84 6.693 1.142 7.017 1.00 0.89 O ATOM 1262 CB GLU A 84 3.996 2.339 8.486 1.00 0.82 C ATOM 1263 CG GLU A 84 3.806 1.848 9.907 1.00 1.27 C ATOM 1264 CD GLU A 84 3.966 2.942 10.944 1.00 1.49 C ATOM 1265 OE1 GLU A 84 5.117 3.329 11.237 1.00 2.09 O ATOM 1266 OE2 GLU A 84 2.936 3.410 11.481 1.00 1.93 O ATOM 0 H GLU A 84 4.517 4.677 7.947 1.00 0.64 H new ATOM 0 HA GLU A 84 6.062 2.537 9.006 1.00 0.72 H new ATOM 0 HB2 GLU A 84 3.303 3.160 8.301 1.00 0.82 H new ATOM 0 HB3 GLU A 84 3.731 1.537 7.797 1.00 0.82 H new ATOM 0 HG2 GLU A 84 2.813 1.408 10.003 1.00 1.27 H new ATOM 0 HG3 GLU A 84 4.527 1.056 10.110 1.00 1.27 H new ATOM 1273 N TYR A 85 5.567 2.623 5.737 1.00 0.66 N ATOM 1274 CA TYR A 85 5.962 2.022 4.495 1.00 0.80 C ATOM 1275 C TYR A 85 7.339 2.484 4.056 1.00 1.09 C ATOM 1276 O TYR A 85 8.121 2.900 4.932 1.00 1.77 O ATOM 1277 CB TYR A 85 4.939 2.347 3.443 1.00 0.75 C ATOM 1278 CG TYR A 85 3.800 1.432 3.516 1.00 0.68 C ATOM 1279 CD1 TYR A 85 3.696 0.576 4.539 1.00 0.76 C ATOM 1280 CD2 TYR A 85 2.901 1.368 2.529 1.00 0.71 C ATOM 1281 CE1 TYR A 85 2.711 -0.338 4.598 1.00 0.84 C ATOM 1282 CE2 TYR A 85 1.882 0.462 2.573 1.00 0.76 C ATOM 1283 CZ TYR A 85 1.788 -0.403 3.612 1.00 0.80 C ATOM 1284 OH TYR A 85 0.775 -1.334 3.659 1.00 0.96 O ATOM 1285 OXT TYR A 85 7.648 2.393 2.853 1.00 1.53 O ATOM 0 H TYR A 85 4.985 3.454 5.634 1.00 0.66 H new ATOM 0 HA TYR A 85 6.018 0.943 4.637 1.00 0.80 H new ATOM 0 HB2 TYR A 85 4.594 3.373 3.571 1.00 0.75 H new ATOM 0 HB3 TYR A 85 5.396 2.286 2.455 1.00 0.75 H new ATOM 0 HD1 TYR A 85 4.422 0.620 5.338 1.00 0.76 H new ATOM 0 HD2 TYR A 85 2.982 2.041 1.688 1.00 0.71 H new ATOM 0 HE1 TYR A 85 2.657 -1.020 5.433 1.00 0.84 H new ATOM 0 HE2 TYR A 85 1.150 0.434 1.779 1.00 0.76 H new ATOM 0 HH TYR A 85 0.718 -1.799 2.798 1.00 0.96 H new