USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=24 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 :FLIP amide:sc= -3.86! C(o=-14!,f=-9.2!) USER MOD Set 1.2: A 72 ASN :FLIP amide:sc= -5.37! C(o=-12!,f=-9.2!) USER MOD Set 2.1: A 12 CYS SG : rot 130:sc= -6.92! USER MOD Set 2.2: A 17 CYS SG : rot 150:sc= 0.52 USER MOD Set 3.1: A 10 SER OG : rot 170:sc= -1.65! USER MOD Set 3.2: A 64 MET CE :methyl -126:sc= -2.35! (180deg=-2.68!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -163:sc= -0.181 (180deg=-0.674) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0236) USER MOD Single : A 24 LYS NZ :NH3+ -161:sc= 1.31 (180deg=1.23) USER MOD Single : A 27 HIS : no HD1:sc= -0.901 X(o=-0.9,f=-0.86) USER MOD Single : A 30 LYS NZ :NH3+ -160:sc= -0.134 (180deg=-0.575) USER MOD Single : A 34 LYS NZ :NH3+ -167:sc= -0.0103 (180deg=-0.18) USER MOD Single : A 41 THR OG1 : rot 180:sc= -3.98! USER MOD Single : A 47 SER OG : rot 12:sc= 1.18 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.00809 USER MOD Single : A 53 CYS SG : rot 180:sc= -0.178! USER MOD Single : A 57 CYS SG : rot 180:sc= -0.0177 USER MOD Single : A 68 LYS NZ :NH3+ -114:sc= 0.331 (180deg=-0.0174) USER MOD Single : A 70 TYR OH : rot 69:sc= -2! USER MOD Single : A 74 THR OG1 : rot 112:sc= 0.491 USER MOD Single : A 77 GLN :FLIP amide:sc= -0.318 F(o=-3!,f=-0.32) USER MOD Single : A 79 LYS NZ :NH3+ 161:sc= -0.0227 (180deg=-0.292) USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot -84:sc= -2.07! USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 11.068 -5.739 -0.063 1.00 1.95 N ATOM 80 CA LYS A 6 11.072 -5.953 1.354 1.00 1.86 C ATOM 81 C LYS A 6 9.649 -6.139 1.837 1.00 1.59 C ATOM 82 O LYS A 6 9.356 -7.075 2.582 1.00 2.36 O ATOM 83 CB LYS A 6 11.747 -4.780 2.060 1.00 2.32 C ATOM 84 CG LYS A 6 11.963 -5.035 3.530 1.00 2.95 C ATOM 85 CD LYS A 6 12.795 -6.288 3.749 1.00 3.15 C ATOM 86 CE LYS A 6 14.242 -6.088 3.324 1.00 3.81 C ATOM 87 NZ LYS A 6 15.023 -7.351 3.394 1.00 4.58 N ATOM 0 HA LYS A 6 11.639 -6.854 1.589 1.00 1.86 H new ATOM 0 HB2 LYS A 6 12.707 -4.579 1.585 1.00 2.32 H new ATOM 0 HB3 LYS A 6 11.136 -3.886 1.936 1.00 2.32 H new ATOM 0 HG2 LYS A 6 12.463 -4.178 3.982 1.00 2.95 H new ATOM 0 HG3 LYS A 6 11.000 -5.142 4.030 1.00 2.95 H new ATOM 0 HD2 LYS A 6 12.761 -6.567 4.802 1.00 3.15 H new ATOM 0 HD3 LYS A 6 12.362 -7.115 3.186 1.00 3.15 H new ATOM 0 HE2 LYS A 6 14.270 -5.700 2.306 1.00 3.81 H new ATOM 0 HE3 LYS A 6 14.707 -5.338 3.964 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 16.003 -7.170 3.096 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 15.018 -7.708 4.371 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 14.595 -8.059 2.764 1.00 4.58 H new ATOM 101 N TYR A 7 8.752 -5.279 1.372 1.00 0.92 N ATOM 102 CA TYR A 7 7.368 -5.351 1.773 1.00 0.79 C ATOM 103 C TYR A 7 6.468 -5.334 0.543 1.00 0.68 C ATOM 104 O TYR A 7 5.935 -4.291 0.163 1.00 0.66 O ATOM 105 CB TYR A 7 7.009 -4.192 2.701 1.00 0.97 C ATOM 106 CG TYR A 7 7.935 -4.053 3.868 1.00 1.07 C ATOM 107 CD1 TYR A 7 8.376 -5.164 4.560 1.00 1.30 C ATOM 108 CD2 TYR A 7 8.358 -2.809 4.280 1.00 1.17 C ATOM 109 CE1 TYR A 7 9.226 -5.041 5.627 1.00 1.48 C ATOM 110 CE2 TYR A 7 9.211 -2.667 5.345 1.00 1.31 C ATOM 111 CZ TYR A 7 9.644 -3.787 6.025 1.00 1.41 C ATOM 112 OH TYR A 7 10.495 -3.657 7.100 1.00 1.64 O ATOM 0 H TYR A 7 8.966 -4.527 0.717 1.00 0.92 H new ATOM 0 HA TYR A 7 7.216 -6.284 2.316 1.00 0.79 H new ATOM 0 HB2 TYR A 7 7.016 -3.264 2.129 1.00 0.97 H new ATOM 0 HB3 TYR A 7 5.993 -4.333 3.069 1.00 0.97 H new ATOM 0 HD1 TYR A 7 8.045 -6.146 4.255 1.00 1.30 H new ATOM 0 HD2 TYR A 7 8.012 -1.930 3.756 1.00 1.17 H new ATOM 0 HE1 TYR A 7 9.567 -5.920 6.154 1.00 1.48 H new ATOM 0 HE2 TYR A 7 9.542 -1.685 5.649 1.00 1.31 H new ATOM 0 HH TYR A 7 10.693 -2.709 7.248 1.00 1.64 H new ATOM 122 N PRO A 8 6.313 -6.494 -0.114 1.00 0.74 N ATOM 123 CA PRO A 8 5.378 -6.663 -1.235 1.00 0.77 C ATOM 124 C PRO A 8 3.977 -6.160 -0.895 1.00 0.68 C ATOM 125 O PRO A 8 3.252 -6.786 -0.124 1.00 0.72 O ATOM 126 CB PRO A 8 5.366 -8.177 -1.433 1.00 0.94 C ATOM 127 CG PRO A 8 6.717 -8.615 -0.998 1.00 1.02 C ATOM 128 CD PRO A 8 7.054 -7.740 0.173 1.00 0.93 C ATOM 0 HA PRO A 8 5.676 -6.098 -2.118 1.00 0.77 H new ATOM 0 HB2 PRO A 8 4.584 -8.650 -0.839 1.00 0.94 H new ATOM 0 HB3 PRO A 8 5.178 -8.441 -2.474 1.00 0.94 H new ATOM 0 HG2 PRO A 8 6.718 -9.668 -0.716 1.00 1.02 H new ATOM 0 HG3 PRO A 8 7.446 -8.499 -1.800 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.739 -8.188 1.115 1.00 0.93 H new ATOM 0 HD3 PRO A 8 8.127 -7.563 0.248 1.00 0.93 H new ATOM 136 N ILE A 9 3.599 -5.031 -1.467 1.00 0.68 N ATOM 137 CA ILE A 9 2.370 -4.385 -1.117 1.00 0.70 C ATOM 138 C ILE A 9 1.181 -4.998 -1.829 1.00 0.79 C ATOM 139 O ILE A 9 1.196 -5.171 -3.046 1.00 1.11 O ATOM 140 CB ILE A 9 2.417 -2.888 -1.437 1.00 0.84 C ATOM 141 CG1 ILE A 9 2.916 -2.615 -2.842 1.00 1.35 C ATOM 142 CG2 ILE A 9 3.282 -2.149 -0.443 1.00 1.32 C ATOM 143 CD1 ILE A 9 2.955 -1.143 -3.175 1.00 1.52 C ATOM 0 H ILE A 9 4.140 -4.547 -2.183 1.00 0.68 H new ATOM 0 HA ILE A 9 2.249 -4.527 -0.043 1.00 0.70 H new ATOM 0 HB ILE A 9 1.392 -2.525 -1.366 1.00 0.84 H new ATOM 0 HG12 ILE A 9 3.916 -3.035 -2.955 1.00 1.35 H new ATOM 0 HG13 ILE A 9 2.272 -3.127 -3.557 1.00 1.35 H new ATOM 0 HG21 ILE A 9 3.298 -1.088 -0.693 1.00 1.32 H new ATOM 0 HG22 ILE A 9 2.876 -2.279 0.560 1.00 1.32 H new ATOM 0 HG23 ILE A 9 4.297 -2.546 -0.478 1.00 1.32 H new ATOM 0 HD11 ILE A 9 3.320 -1.010 -4.193 1.00 1.52 H new ATOM 0 HD12 ILE A 9 1.952 -0.724 -3.092 1.00 1.52 H new ATOM 0 HD13 ILE A 9 3.621 -0.630 -2.481 1.00 1.52 H new ATOM 155 N SER A 10 0.146 -5.310 -1.070 1.00 0.68 N ATOM 156 CA SER A 10 -1.071 -5.823 -1.669 1.00 0.79 C ATOM 157 C SER A 10 -2.029 -4.677 -1.907 1.00 0.87 C ATOM 158 O SER A 10 -2.235 -3.830 -1.032 1.00 0.97 O ATOM 159 CB SER A 10 -1.733 -6.895 -0.801 1.00 0.85 C ATOM 160 OG SER A 10 -2.569 -6.335 0.195 1.00 1.45 O ATOM 0 H SER A 10 0.123 -5.219 -0.054 1.00 0.68 H new ATOM 0 HA SER A 10 -0.810 -6.296 -2.616 1.00 0.79 H new ATOM 0 HB2 SER A 10 -2.320 -7.561 -1.434 1.00 0.85 H new ATOM 0 HB3 SER A 10 -0.963 -7.503 -0.327 1.00 0.85 H new ATOM 0 HG SER A 10 -3.094 -7.046 0.619 1.00 1.45 H new ATOM 166 N VAL A 11 -2.582 -4.622 -3.097 1.00 1.02 N ATOM 167 CA VAL A 11 -3.517 -3.572 -3.425 1.00 1.21 C ATOM 168 C VAL A 11 -4.896 -4.146 -3.682 1.00 1.30 C ATOM 169 O VAL A 11 -5.085 -4.952 -4.596 1.00 1.56 O ATOM 170 CB VAL A 11 -3.034 -2.773 -4.643 1.00 1.57 C ATOM 171 CG1 VAL A 11 -3.916 -1.560 -4.887 1.00 2.21 C ATOM 172 CG2 VAL A 11 -1.584 -2.368 -4.439 1.00 1.75 C ATOM 0 H VAL A 11 -2.402 -5.287 -3.849 1.00 1.02 H new ATOM 0 HA VAL A 11 -3.578 -2.895 -2.573 1.00 1.21 H new ATOM 0 HB VAL A 11 -3.102 -3.402 -5.530 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -3.550 -1.013 -5.756 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -4.940 -1.886 -5.068 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -3.891 -0.910 -4.012 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -1.240 -1.800 -5.304 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -1.501 -1.752 -3.544 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -0.970 -3.261 -4.323 1.00 1.75 H new ATOM 182 N CYS A 12 -5.849 -3.745 -2.861 1.00 1.34 N ATOM 183 CA CYS A 12 -7.205 -4.231 -2.988 1.00 1.64 C ATOM 184 C CYS A 12 -7.885 -3.691 -4.230 1.00 1.93 C ATOM 185 O CYS A 12 -7.996 -2.480 -4.423 1.00 2.04 O ATOM 186 CB CYS A 12 -8.043 -3.856 -1.768 1.00 1.81 C ATOM 187 SG CYS A 12 -9.801 -4.247 -1.961 1.00 2.24 S ATOM 0 H CYS A 12 -5.706 -3.083 -2.099 1.00 1.34 H new ATOM 0 HA CYS A 12 -7.136 -5.316 -3.066 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -7.655 -4.379 -0.894 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -7.934 -2.789 -1.575 1.00 1.81 H new ATOM 0 HG CYS A 12 -10.214 -4.911 -0.923 1.00 2.24 H new ATOM 192 N MET A 13 -8.324 -4.607 -5.071 1.00 2.37 N ATOM 193 CA MET A 13 -9.294 -4.295 -6.100 1.00 2.90 C ATOM 194 C MET A 13 -10.503 -5.190 -5.891 1.00 3.31 C ATOM 195 O MET A 13 -11.296 -5.427 -6.806 1.00 3.89 O ATOM 196 CB MET A 13 -8.706 -4.501 -7.501 1.00 3.36 C ATOM 197 CG MET A 13 -7.637 -3.486 -7.872 1.00 3.78 C ATOM 198 SD MET A 13 -8.257 -1.790 -7.883 1.00 4.53 S ATOM 199 CE MET A 13 -9.558 -1.901 -9.112 1.00 5.12 C ATOM 0 H MET A 13 -8.021 -5.581 -5.060 1.00 2.37 H new ATOM 0 HA MET A 13 -9.581 -3.246 -6.027 1.00 2.90 H new ATOM 0 HB2 MET A 13 -8.280 -5.502 -7.563 1.00 3.36 H new ATOM 0 HB3 MET A 13 -9.511 -4.451 -8.234 1.00 3.36 H new ATOM 0 HG2 MET A 13 -6.810 -3.561 -7.166 1.00 3.78 H new ATOM 0 HG3 MET A 13 -7.238 -3.729 -8.857 1.00 3.78 H new ATOM 0 HE1 MET A 13 -9.827 -0.900 -9.449 1.00 5.12 H new ATOM 0 HE2 MET A 13 -9.207 -2.488 -9.961 1.00 5.12 H new ATOM 0 HE3 MET A 13 -10.432 -2.383 -8.674 1.00 5.12 H new ATOM 209 N GLY A 14 -10.609 -5.701 -4.663 1.00 3.15 N ATOM 210 CA GLY A 14 -11.698 -6.581 -4.296 1.00 3.68 C ATOM 211 C GLY A 14 -13.031 -5.870 -4.197 1.00 3.86 C ATOM 212 O GLY A 14 -13.123 -4.657 -4.391 1.00 3.63 O ATOM 0 H GLY A 14 -9.947 -5.514 -3.910 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -11.774 -7.381 -5.032 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -11.471 -7.049 -3.338 1.00 3.68 H new ATOM 216 N THR A 15 -14.065 -6.630 -3.878 1.00 4.43 N ATOM 217 CA THR A 15 -15.396 -6.082 -3.692 1.00 4.67 C ATOM 218 C THR A 15 -15.489 -5.207 -2.435 1.00 4.26 C ATOM 219 O THR A 15 -16.039 -4.107 -2.474 1.00 4.19 O ATOM 220 CB THR A 15 -16.436 -7.214 -3.606 1.00 5.44 C ATOM 221 OG1 THR A 15 -16.198 -8.172 -4.649 1.00 5.88 O ATOM 222 CG2 THR A 15 -17.852 -6.668 -3.733 1.00 5.97 C ATOM 0 H THR A 15 -14.005 -7.639 -3.741 1.00 4.43 H new ATOM 0 HA THR A 15 -15.606 -5.453 -4.557 1.00 4.67 H new ATOM 0 HB THR A 15 -16.336 -7.694 -2.632 1.00 5.44 H new ATOM 0 HG1 THR A 15 -16.861 -8.892 -4.590 1.00 5.88 H new ATOM 0 HG21 THR A 15 -18.566 -7.489 -3.669 1.00 5.97 H new ATOM 0 HG22 THR A 15 -18.042 -5.958 -2.928 1.00 5.97 H new ATOM 0 HG23 THR A 15 -17.963 -6.165 -4.694 1.00 5.97 H new ATOM 230 N ALA A 16 -14.916 -5.689 -1.334 1.00 4.19 N ATOM 231 CA ALA A 16 -15.163 -5.102 -0.018 1.00 4.01 C ATOM 232 C ALA A 16 -14.547 -3.714 0.142 1.00 3.32 C ATOM 233 O ALA A 16 -15.259 -2.742 0.410 1.00 3.20 O ATOM 234 CB ALA A 16 -14.643 -6.030 1.068 1.00 4.41 C ATOM 0 H ALA A 16 -14.277 -6.484 -1.327 1.00 4.19 H new ATOM 0 HA ALA A 16 -16.242 -4.981 0.078 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -14.830 -5.587 2.046 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -15.154 -6.990 1.001 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -13.571 -6.179 0.937 1.00 4.41 H new ATOM 240 N CYS A 17 -13.237 -3.616 -0.033 1.00 2.98 N ATOM 241 CA CYS A 17 -12.540 -2.351 0.167 1.00 2.50 C ATOM 242 C CYS A 17 -12.983 -1.313 -0.862 1.00 2.22 C ATOM 243 O CYS A 17 -13.055 -0.124 -0.561 1.00 2.18 O ATOM 244 CB CYS A 17 -11.028 -2.543 0.098 1.00 2.33 C ATOM 245 SG CYS A 17 -10.400 -3.584 1.440 1.00 2.81 S ATOM 0 H CYS A 17 -12.637 -4.392 -0.312 1.00 2.98 H new ATOM 0 HA CYS A 17 -12.799 -1.987 1.161 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -10.765 -2.992 -0.860 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -10.539 -1.570 0.138 1.00 2.33 H new ATOM 0 HG CYS A 17 -9.344 -4.225 1.034 1.00 2.81 H new ATOM 250 N PHE A 18 -13.289 -1.773 -2.074 1.00 2.35 N ATOM 251 CA PHE A 18 -13.647 -0.881 -3.177 1.00 2.43 C ATOM 252 C PHE A 18 -14.897 -0.066 -2.842 1.00 2.49 C ATOM 253 O PHE A 18 -15.043 1.074 -3.278 1.00 2.58 O ATOM 254 CB PHE A 18 -13.869 -1.677 -4.465 1.00 2.91 C ATOM 255 CG PHE A 18 -13.959 -0.822 -5.698 1.00 3.20 C ATOM 256 CD1 PHE A 18 -12.823 -0.263 -6.259 1.00 3.33 C ATOM 257 CD2 PHE A 18 -15.186 -0.578 -6.294 1.00 3.57 C ATOM 258 CE1 PHE A 18 -12.909 0.526 -7.393 1.00 3.84 C ATOM 259 CE2 PHE A 18 -15.279 0.209 -7.426 1.00 4.04 C ATOM 260 CZ PHE A 18 -14.116 0.757 -7.982 1.00 4.18 C ATOM 0 H PHE A 18 -13.296 -2.763 -2.318 1.00 2.35 H new ATOM 0 HA PHE A 18 -12.817 -0.191 -3.329 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -13.053 -2.389 -4.587 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -14.786 -2.258 -4.369 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -11.859 -0.445 -5.807 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -16.081 -1.008 -5.869 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -12.014 0.961 -7.813 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -16.241 0.400 -7.878 1.00 4.04 H new ATOM 0 HZ PHE A 18 -14.176 1.361 -8.875 1.00 4.18 H new ATOM 270 N VAL A 19 -15.790 -0.650 -2.058 1.00 2.63 N ATOM 271 CA VAL A 19 -17.006 0.039 -1.637 1.00 2.75 C ATOM 272 C VAL A 19 -16.668 1.116 -0.605 1.00 2.50 C ATOM 273 O VAL A 19 -17.372 2.118 -0.469 1.00 2.61 O ATOM 274 CB VAL A 19 -18.037 -0.949 -1.041 1.00 3.19 C ATOM 275 CG1 VAL A 19 -19.311 -0.232 -0.614 1.00 3.59 C ATOM 276 CG2 VAL A 19 -18.359 -2.048 -2.040 1.00 3.65 C ATOM 0 H VAL A 19 -15.698 -1.600 -1.699 1.00 2.63 H new ATOM 0 HA VAL A 19 -17.449 0.503 -2.518 1.00 2.75 H new ATOM 0 HB VAL A 19 -17.592 -1.399 -0.153 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -20.014 -0.955 -0.200 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -19.072 0.516 0.142 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -19.760 0.257 -1.478 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -19.086 -2.734 -1.605 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -18.775 -1.606 -2.946 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -17.448 -2.593 -2.287 1.00 3.65 H new ATOM 286 N LYS A 20 -15.556 0.916 0.089 1.00 2.35 N ATOM 287 CA LYS A 20 -15.127 1.813 1.155 1.00 2.40 C ATOM 288 C LYS A 20 -14.329 2.997 0.587 1.00 2.13 C ATOM 289 O LYS A 20 -13.752 3.786 1.335 1.00 2.30 O ATOM 290 CB LYS A 20 -14.257 1.019 2.142 1.00 2.62 C ATOM 291 CG LYS A 20 -13.941 1.730 3.450 1.00 3.06 C ATOM 292 CD LYS A 20 -15.154 1.804 4.358 1.00 3.55 C ATOM 293 CE LYS A 20 -14.790 2.364 5.725 1.00 4.20 C ATOM 294 NZ LYS A 20 -14.333 3.777 5.649 1.00 4.79 N ATOM 0 H LYS A 20 -14.927 0.129 -0.070 1.00 2.35 H new ATOM 0 HA LYS A 20 -16.004 2.214 1.663 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -14.761 0.080 2.371 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -13.318 0.765 1.650 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -13.134 1.206 3.963 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -13.583 2.738 3.239 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -15.917 2.431 3.898 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -15.585 0.810 4.473 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -15.655 2.299 6.385 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -14.004 1.753 6.169 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -14.177 4.143 6.610 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -13.444 3.826 5.111 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -15.058 4.351 5.173 1.00 4.79 H new ATOM 308 N GLY A 21 -14.314 3.139 -0.736 1.00 1.87 N ATOM 309 CA GLY A 21 -13.613 4.260 -1.339 1.00 1.72 C ATOM 310 C GLY A 21 -12.139 3.971 -1.561 1.00 1.41 C ATOM 311 O GLY A 21 -11.304 4.878 -1.506 1.00 1.40 O ATOM 0 H GLY A 21 -14.769 2.506 -1.394 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -14.080 4.506 -2.293 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -13.716 5.136 -0.699 1.00 1.72 H new ATOM 315 N ALA A 22 -11.820 2.714 -1.840 1.00 1.30 N ATOM 316 CA ALA A 22 -10.434 2.269 -1.886 1.00 1.24 C ATOM 317 C ALA A 22 -9.708 2.804 -3.111 1.00 1.03 C ATOM 318 O ALA A 22 -8.482 2.872 -3.116 1.00 1.06 O ATOM 319 CB ALA A 22 -10.354 0.753 -1.862 1.00 1.46 C ATOM 0 H ALA A 22 -12.504 1.984 -2.038 1.00 1.30 H new ATOM 0 HA ALA A 22 -9.941 2.668 -1.000 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -9.310 0.443 -1.897 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -10.813 0.379 -0.947 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -10.882 0.347 -2.725 1.00 1.46 H new ATOM 325 N ASP A 23 -10.445 3.199 -4.140 1.00 1.00 N ATOM 326 CA ASP A 23 -9.803 3.737 -5.335 1.00 1.04 C ATOM 327 C ASP A 23 -9.041 5.016 -4.981 1.00 0.84 C ATOM 328 O ASP A 23 -7.905 5.203 -5.413 1.00 0.78 O ATOM 329 CB ASP A 23 -10.809 3.981 -6.478 1.00 1.37 C ATOM 330 CG ASP A 23 -11.675 5.213 -6.294 1.00 1.81 C ATOM 331 OD1 ASP A 23 -12.740 5.108 -5.648 1.00 2.42 O ATOM 332 OD2 ASP A 23 -11.287 6.299 -6.779 1.00 2.00 O ATOM 0 H ASP A 23 -11.464 3.160 -4.175 1.00 1.00 H new ATOM 0 HA ASP A 23 -9.096 2.993 -5.703 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -10.261 4.073 -7.416 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -11.455 3.108 -6.571 1.00 1.37 H new ATOM 337 N LYS A 24 -9.627 5.864 -4.138 1.00 0.83 N ATOM 338 CA LYS A 24 -8.938 7.074 -3.699 1.00 0.85 C ATOM 339 C LYS A 24 -7.749 6.684 -2.848 1.00 0.81 C ATOM 340 O LYS A 24 -6.680 7.298 -2.926 1.00 0.83 O ATOM 341 CB LYS A 24 -9.856 8.016 -2.898 1.00 1.04 C ATOM 342 CG LYS A 24 -10.990 8.643 -3.699 1.00 1.35 C ATOM 343 CD LYS A 24 -12.132 7.668 -3.923 1.00 1.89 C ATOM 344 CE LYS A 24 -13.223 8.269 -4.792 1.00 2.46 C ATOM 345 NZ LYS A 24 -14.254 7.257 -5.145 1.00 3.03 N ATOM 0 H LYS A 24 -10.562 5.739 -3.751 1.00 0.83 H new ATOM 0 HA LYS A 24 -8.617 7.615 -4.589 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -10.284 7.459 -2.064 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -9.249 8.814 -2.470 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -11.362 9.523 -3.174 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -10.609 8.983 -4.662 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -11.750 6.762 -4.394 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -12.553 7.374 -2.962 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -13.692 9.101 -4.266 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -12.783 8.675 -5.703 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -14.792 7.584 -5.972 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -13.791 6.353 -5.368 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -14.901 7.125 -4.341 1.00 3.03 H new ATOM 359 N VAL A 25 -7.939 5.628 -2.067 1.00 0.87 N ATOM 360 CA VAL A 25 -6.886 5.092 -1.227 1.00 1.01 C ATOM 361 C VAL A 25 -5.685 4.764 -2.077 1.00 0.81 C ATOM 362 O VAL A 25 -4.591 5.276 -1.842 1.00 0.74 O ATOM 363 CB VAL A 25 -7.356 3.818 -0.479 1.00 1.39 C ATOM 364 CG1 VAL A 25 -6.206 3.154 0.263 1.00 2.26 C ATOM 365 CG2 VAL A 25 -8.489 4.146 0.481 1.00 1.53 C ATOM 0 H VAL A 25 -8.824 5.124 -2.001 1.00 0.87 H new ATOM 0 HA VAL A 25 -6.624 5.845 -0.484 1.00 1.01 H new ATOM 0 HB VAL A 25 -7.724 3.114 -1.225 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -6.570 2.264 0.777 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -5.430 2.871 -0.448 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -5.793 3.851 0.993 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -8.804 3.238 0.996 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -8.146 4.877 1.213 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -9.330 4.558 -0.076 1.00 1.53 H new ATOM 375 N VAL A 26 -5.902 3.958 -3.101 1.00 0.80 N ATOM 376 CA VAL A 26 -4.798 3.489 -3.898 1.00 0.81 C ATOM 377 C VAL A 26 -4.099 4.649 -4.594 1.00 0.67 C ATOM 378 O VAL A 26 -2.890 4.614 -4.770 1.00 0.70 O ATOM 379 CB VAL A 26 -5.200 2.396 -4.912 1.00 1.00 C ATOM 380 CG1 VAL A 26 -5.906 1.248 -4.206 1.00 1.57 C ATOM 381 CG2 VAL A 26 -6.069 2.967 -6.012 1.00 1.37 C ATOM 0 H VAL A 26 -6.820 3.622 -3.392 1.00 0.80 H new ATOM 0 HA VAL A 26 -4.097 3.021 -3.207 1.00 0.81 H new ATOM 0 HB VAL A 26 -4.291 2.010 -5.373 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -6.182 0.487 -4.936 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -5.238 0.813 -3.462 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -6.804 1.621 -3.713 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -6.337 2.175 -6.712 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -6.975 3.390 -5.578 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -5.521 3.748 -6.540 1.00 1.37 H new ATOM 391 N HIS A 27 -4.850 5.686 -4.990 1.00 0.63 N ATOM 392 CA HIS A 27 -4.219 6.832 -5.631 1.00 0.65 C ATOM 393 C HIS A 27 -3.224 7.462 -4.693 1.00 0.55 C ATOM 394 O HIS A 27 -2.086 7.743 -5.070 1.00 0.57 O ATOM 395 CB HIS A 27 -5.229 7.874 -6.119 1.00 0.78 C ATOM 396 CG HIS A 27 -4.625 8.823 -7.111 1.00 0.95 C ATOM 397 ND1 HIS A 27 -3.599 9.684 -6.795 1.00 1.01 N ATOM 398 CD2 HIS A 27 -4.853 8.989 -8.434 1.00 1.21 C ATOM 399 CE1 HIS A 27 -3.217 10.330 -7.875 1.00 1.24 C ATOM 400 NE2 HIS A 27 -3.962 9.932 -8.890 1.00 1.35 N ATOM 0 H HIS A 27 -5.862 5.750 -4.880 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.705 6.460 -6.517 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -6.080 7.368 -6.574 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -5.611 8.436 -5.266 1.00 0.78 H new ATOM 0 HD2 HIS A 27 -5.598 8.475 -9.024 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -2.426 11.064 -7.924 1.00 1.24 H new ATOM 0 HE2 HIS A 27 -3.889 10.268 -9.850 1.00 1.35 H new ATOM 409 N ALA A 28 -3.661 7.671 -3.469 1.00 0.52 N ATOM 410 CA ALA A 28 -2.791 8.189 -2.445 1.00 0.54 C ATOM 411 C ALA A 28 -1.597 7.274 -2.319 1.00 0.49 C ATOM 412 O ALA A 28 -0.468 7.728 -2.347 1.00 0.52 O ATOM 413 CB ALA A 28 -3.521 8.312 -1.124 1.00 0.65 C ATOM 0 H ALA A 28 -4.617 7.488 -3.163 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.457 9.189 -2.722 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -2.841 8.705 -0.368 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -4.368 8.989 -1.238 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -3.880 7.331 -0.814 1.00 0.65 H new ATOM 419 N PHE A 29 -1.880 5.975 -2.276 1.00 0.51 N ATOM 420 CA PHE A 29 -0.864 4.941 -2.154 1.00 0.59 C ATOM 421 C PHE A 29 0.171 5.094 -3.251 1.00 0.59 C ATOM 422 O PHE A 29 1.377 5.089 -3.001 1.00 0.66 O ATOM 423 CB PHE A 29 -1.533 3.576 -2.284 1.00 0.75 C ATOM 424 CG PHE A 29 -0.729 2.434 -1.738 1.00 0.91 C ATOM 425 CD1 PHE A 29 0.142 2.628 -0.683 1.00 1.05 C ATOM 426 CD2 PHE A 29 -0.857 1.164 -2.276 1.00 1.49 C ATOM 427 CE1 PHE A 29 0.871 1.580 -0.171 1.00 1.40 C ATOM 428 CE2 PHE A 29 -0.126 0.108 -1.768 1.00 1.98 C ATOM 429 CZ PHE A 29 0.741 0.318 -0.714 1.00 1.84 C ATOM 0 H PHE A 29 -2.831 5.610 -2.326 1.00 0.51 H new ATOM 0 HA PHE A 29 -0.371 5.031 -1.186 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -2.494 3.606 -1.770 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -1.741 3.386 -3.337 1.00 0.75 H new ATOM 0 HD1 PHE A 29 0.252 3.614 -0.256 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -1.535 0.998 -3.100 1.00 1.49 H new ATOM 0 HE1 PHE A 29 1.545 1.745 0.656 1.00 1.40 H new ATOM 0 HE2 PHE A 29 -0.232 -0.879 -2.194 1.00 1.98 H new ATOM 0 HZ PHE A 29 1.317 -0.504 -0.315 1.00 1.84 H new ATOM 439 N LYS A 30 -0.329 5.243 -4.466 1.00 0.62 N ATOM 440 CA LYS A 30 0.512 5.389 -5.645 1.00 0.74 C ATOM 441 C LYS A 30 1.585 6.441 -5.430 1.00 0.68 C ATOM 442 O LYS A 30 2.778 6.172 -5.545 1.00 0.79 O ATOM 443 CB LYS A 30 -0.341 5.744 -6.866 1.00 0.88 C ATOM 444 CG LYS A 30 0.472 6.064 -8.110 1.00 1.49 C ATOM 445 CD LYS A 30 -0.420 6.489 -9.263 1.00 1.85 C ATOM 446 CE LYS A 30 0.395 7.035 -10.425 1.00 2.43 C ATOM 447 NZ LYS A 30 1.200 8.219 -10.022 1.00 2.85 N ATOM 0 H LYS A 30 -1.329 5.266 -4.664 1.00 0.62 H new ATOM 0 HA LYS A 30 1.007 4.435 -5.823 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -1.010 4.912 -7.085 1.00 0.88 H new ATOM 0 HB3 LYS A 30 -0.968 6.602 -6.623 1.00 0.88 H new ATOM 0 HG2 LYS A 30 1.183 6.859 -7.887 1.00 1.49 H new ATOM 0 HG3 LYS A 30 1.053 5.189 -8.401 1.00 1.49 H new ATOM 0 HD2 LYS A 30 -1.011 5.638 -9.600 1.00 1.85 H new ATOM 0 HD3 LYS A 30 -1.122 7.249 -8.920 1.00 1.85 H new ATOM 0 HE2 LYS A 30 1.057 6.256 -10.803 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -0.273 7.310 -11.241 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 1.467 8.762 -10.868 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 0.638 8.821 -9.387 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 2.059 7.903 -9.529 1.00 2.85 H new ATOM 461 N GLU A 31 1.148 7.618 -5.065 1.00 0.61 N ATOM 462 CA GLU A 31 2.052 8.755 -4.938 1.00 0.73 C ATOM 463 C GLU A 31 2.660 8.836 -3.552 1.00 0.72 C ATOM 464 O GLU A 31 3.683 9.488 -3.353 1.00 0.83 O ATOM 465 CB GLU A 31 1.328 10.047 -5.332 1.00 0.87 C ATOM 466 CG GLU A 31 0.056 10.316 -4.550 1.00 1.24 C ATOM 467 CD GLU A 31 -0.678 11.527 -5.075 1.00 1.84 C ATOM 468 OE1 GLU A 31 -1.099 11.502 -6.247 1.00 2.23 O ATOM 469 OE2 GLU A 31 -0.842 12.507 -4.320 1.00 2.21 O ATOM 0 H GLU A 31 0.173 7.825 -4.848 1.00 0.61 H new ATOM 0 HA GLU A 31 2.886 8.614 -5.626 1.00 0.73 H new ATOM 0 HB2 GLU A 31 2.009 10.887 -5.195 1.00 0.87 H new ATOM 0 HB3 GLU A 31 1.085 10.004 -6.394 1.00 0.87 H new ATOM 0 HG2 GLU A 31 -0.596 9.444 -4.604 1.00 1.24 H new ATOM 0 HG3 GLU A 31 0.300 10.466 -3.498 1.00 1.24 H new ATOM 476 N GLN A 32 2.033 8.170 -2.602 1.00 0.70 N ATOM 477 CA GLN A 32 2.568 8.056 -1.272 1.00 0.85 C ATOM 478 C GLN A 32 3.819 7.205 -1.300 1.00 0.92 C ATOM 479 O GLN A 32 4.630 7.266 -0.380 1.00 1.16 O ATOM 480 CB GLN A 32 1.536 7.505 -0.306 1.00 0.89 C ATOM 481 CG GLN A 32 1.623 6.013 -0.096 1.00 1.46 C ATOM 482 CD GLN A 32 2.056 5.653 1.300 1.00 1.62 C ATOM 483 OE1 GLN A 32 1.720 6.504 2.253 1.00 2.54 O flip ATOM 484 NE2 GLN A 32 2.673 4.620 1.528 1.00 1.18 N flip ATOM 0 H GLN A 32 1.140 7.696 -2.737 1.00 0.70 H new ATOM 0 HA GLN A 32 2.833 9.050 -0.912 1.00 0.85 H new ATOM 0 HB2 GLN A 32 1.652 8.004 0.656 1.00 0.89 H new ATOM 0 HB3 GLN A 32 0.540 7.752 -0.675 1.00 0.89 H new ATOM 0 HG2 GLN A 32 0.651 5.563 -0.299 1.00 1.46 H new ATOM 0 HG3 GLN A 32 2.327 5.589 -0.812 1.00 1.46 H new ATOM 0 HE21 GLN A 32 2.913 3.990 0.763 1.00 1.18 H new ATOM 0 HE22 GLN A 32 2.947 4.390 2.483 1.00 1.18 H new ATOM 493 N LEU A 33 3.947 6.391 -2.354 1.00 0.81 N ATOM 494 CA LEU A 33 5.193 5.715 -2.633 1.00 0.93 C ATOM 495 C LEU A 33 6.263 6.758 -2.555 1.00 1.07 C ATOM 496 O LEU A 33 7.193 6.663 -1.753 1.00 1.69 O ATOM 497 CB LEU A 33 5.177 5.107 -4.039 1.00 1.17 C ATOM 498 CG LEU A 33 6.191 3.995 -4.317 1.00 1.42 C ATOM 499 CD1 LEU A 33 6.183 3.632 -5.784 1.00 2.06 C ATOM 500 CD2 LEU A 33 7.602 4.360 -3.896 1.00 1.99 C ATOM 0 H LEU A 33 3.199 6.193 -3.018 1.00 0.81 H new ATOM 0 HA LEU A 33 5.359 4.905 -1.923 1.00 0.93 H new ATOM 0 HB2 LEU A 33 4.179 4.713 -4.228 1.00 1.17 H new ATOM 0 HB3 LEU A 33 5.345 5.908 -4.759 1.00 1.17 H new ATOM 0 HG LEU A 33 5.883 3.140 -3.715 1.00 1.42 H new ATOM 0 HD11 LEU A 33 6.909 2.840 -5.967 1.00 2.06 H new ATOM 0 HD12 LEU A 33 5.189 3.286 -6.068 1.00 2.06 H new ATOM 0 HD13 LEU A 33 6.445 4.508 -6.377 1.00 2.06 H new ATOM 0 HD21 LEU A 33 8.274 3.531 -4.119 1.00 1.99 H new ATOM 0 HD22 LEU A 33 7.926 5.247 -4.441 1.00 1.99 H new ATOM 0 HD23 LEU A 33 7.621 4.565 -2.826 1.00 1.99 H new ATOM 512 N LYS A 34 6.078 7.742 -3.433 1.00 0.94 N ATOM 513 CA LYS A 34 6.841 8.998 -3.487 1.00 1.45 C ATOM 514 C LYS A 34 8.301 8.768 -3.844 1.00 1.39 C ATOM 515 O LYS A 34 8.974 9.626 -4.418 1.00 1.76 O ATOM 516 CB LYS A 34 6.630 9.801 -2.190 1.00 2.17 C ATOM 517 CG LYS A 34 7.488 9.411 -0.987 1.00 2.88 C ATOM 518 CD LYS A 34 8.880 10.014 -1.036 1.00 3.44 C ATOM 519 CE LYS A 34 9.686 9.613 0.188 1.00 3.73 C ATOM 520 NZ LYS A 34 9.133 10.200 1.434 1.00 4.48 N ATOM 0 H LYS A 34 5.363 7.688 -4.159 1.00 0.94 H new ATOM 0 HA LYS A 34 6.456 9.610 -4.302 1.00 1.45 H new ATOM 0 HB2 LYS A 34 6.812 10.853 -2.409 1.00 2.17 H new ATOM 0 HB3 LYS A 34 5.582 9.712 -1.903 1.00 2.17 H new ATOM 0 HG2 LYS A 34 6.990 9.732 -0.072 1.00 2.88 H new ATOM 0 HG3 LYS A 34 7.569 8.325 -0.941 1.00 2.88 H new ATOM 0 HD2 LYS A 34 9.393 9.683 -1.939 1.00 3.44 H new ATOM 0 HD3 LYS A 34 8.809 11.100 -1.090 1.00 3.44 H new ATOM 0 HE2 LYS A 34 9.699 8.526 0.274 1.00 3.73 H new ATOM 0 HE3 LYS A 34 10.720 9.935 0.063 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 9.822 10.090 2.205 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 8.938 11.211 1.285 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 8.251 9.711 1.686 1.00 4.48 H new ATOM 534 N ILE A 35 8.727 7.567 -3.522 1.00 1.35 N ATOM 535 CA ILE A 35 9.958 6.959 -3.962 1.00 1.63 C ATOM 536 C ILE A 35 11.198 7.759 -3.602 1.00 1.96 C ATOM 537 O ILE A 35 11.159 8.756 -2.882 1.00 2.64 O ATOM 538 CB ILE A 35 9.947 6.667 -5.480 1.00 2.12 C ATOM 539 CG1 ILE A 35 8.558 6.799 -6.090 1.00 2.74 C ATOM 540 CG2 ILE A 35 10.410 5.249 -5.698 1.00 2.59 C ATOM 541 CD1 ILE A 35 8.559 6.947 -7.593 1.00 3.76 C ATOM 0 H ILE A 35 8.189 6.954 -2.909 1.00 1.35 H new ATOM 0 HA ILE A 35 10.013 6.017 -3.417 1.00 1.63 H new ATOM 0 HB ILE A 35 10.602 7.395 -5.958 1.00 2.12 H new ATOM 0 HG12 ILE A 35 7.970 5.921 -5.822 1.00 2.74 H new ATOM 0 HG13 ILE A 35 8.060 7.663 -5.650 1.00 2.74 H new ATOM 0 HG21 ILE A 35 10.408 5.026 -6.765 1.00 2.59 H new ATOM 0 HG22 ILE A 35 11.420 5.131 -5.304 1.00 2.59 H new ATOM 0 HG23 ILE A 35 9.737 4.563 -5.183 1.00 2.59 H new ATOM 0 HD11 ILE A 35 7.533 7.035 -7.951 1.00 3.76 H new ATOM 0 HD12 ILE A 35 9.118 7.841 -7.870 1.00 3.76 H new ATOM 0 HD13 ILE A 35 9.027 6.072 -8.044 1.00 3.76 H new ATOM 553 N ASP A 36 12.304 7.260 -4.097 1.00 2.13 N ATOM 554 CA ASP A 36 13.605 7.841 -3.885 1.00 2.80 C ATOM 555 C ASP A 36 14.394 7.573 -5.141 1.00 3.12 C ATOM 556 O ASP A 36 14.889 8.488 -5.792 1.00 3.82 O ATOM 557 CB ASP A 36 14.285 7.198 -2.673 1.00 3.08 C ATOM 558 CG ASP A 36 15.482 7.999 -2.194 1.00 3.97 C ATOM 559 OD1 ASP A 36 16.600 7.760 -2.704 1.00 4.20 O ATOM 560 OD2 ASP A 36 15.319 8.860 -1.310 1.00 4.62 O ATOM 0 H ASP A 36 12.324 6.418 -4.672 1.00 2.13 H new ATOM 0 HA ASP A 36 13.536 8.910 -3.683 1.00 2.80 H new ATOM 0 HB2 ASP A 36 13.564 7.105 -1.861 1.00 3.08 H new ATOM 0 HB3 ASP A 36 14.605 6.189 -2.932 1.00 3.08 H new ATOM 565 N ILE A 37 14.412 6.293 -5.495 1.00 2.97 N ATOM 566 CA ILE A 37 14.976 5.798 -6.748 1.00 3.62 C ATOM 567 C ILE A 37 14.644 4.333 -6.913 1.00 3.68 C ATOM 568 O ILE A 37 15.294 3.601 -7.657 1.00 4.36 O ATOM 569 CB ILE A 37 16.499 5.903 -6.802 1.00 4.24 C ATOM 570 CG1 ILE A 37 17.039 5.611 -5.426 1.00 4.13 C ATOM 571 CG2 ILE A 37 16.978 7.242 -7.338 1.00 4.75 C ATOM 572 CD1 ILE A 37 18.427 5.010 -5.423 1.00 5.00 C ATOM 0 H ILE A 37 14.027 5.554 -4.907 1.00 2.97 H new ATOM 0 HA ILE A 37 14.545 6.417 -7.534 1.00 3.62 H new ATOM 0 HB ILE A 37 16.883 5.168 -7.510 1.00 4.24 H new ATOM 0 HG12 ILE A 37 17.054 6.536 -4.849 1.00 4.13 H new ATOM 0 HG13 ILE A 37 16.358 4.929 -4.917 1.00 4.13 H new ATOM 0 HG21 ILE A 37 18.068 7.259 -7.353 1.00 4.75 H new ATOM 0 HG22 ILE A 37 16.598 7.386 -8.350 1.00 4.75 H new ATOM 0 HG23 ILE A 37 16.612 8.043 -6.696 1.00 4.75 H new ATOM 0 HD11 ILE A 37 18.743 4.830 -4.396 1.00 5.00 H new ATOM 0 HD12 ILE A 37 18.417 4.067 -5.970 1.00 5.00 H new ATOM 0 HD13 ILE A 37 19.123 5.699 -5.901 1.00 5.00 H new ATOM 584 N GLY A 38 13.613 3.922 -6.223 1.00 3.22 N ATOM 585 CA GLY A 38 13.244 2.541 -6.193 1.00 3.64 C ATOM 586 C GLY A 38 11.868 2.407 -5.640 1.00 3.45 C ATOM 587 O GLY A 38 10.921 2.129 -6.363 1.00 4.13 O ATOM 0 H GLY A 38 13.012 4.534 -5.671 1.00 3.22 H new ATOM 0 HA2 GLY A 38 13.286 2.120 -7.198 1.00 3.64 H new ATOM 0 HA3 GLY A 38 13.950 1.978 -5.582 1.00 3.64 H new ATOM 591 N ASP A 39 11.776 2.738 -4.361 1.00 2.80 N ATOM 592 CA ASP A 39 10.551 2.631 -3.583 1.00 2.71 C ATOM 593 C ASP A 39 10.723 3.292 -2.264 1.00 2.33 C ATOM 594 O ASP A 39 11.541 2.870 -1.451 1.00 2.74 O ATOM 595 CB ASP A 39 10.129 1.199 -3.331 1.00 3.05 C ATOM 596 CG ASP A 39 9.551 0.487 -4.545 1.00 3.76 C ATOM 597 OD1 ASP A 39 8.406 0.803 -4.938 1.00 4.31 O ATOM 598 OD2 ASP A 39 10.235 -0.396 -5.096 1.00 4.14 O ATOM 0 H ASP A 39 12.566 3.096 -3.824 1.00 2.80 H new ATOM 0 HA ASP A 39 9.777 3.118 -4.176 1.00 2.71 H new ATOM 0 HB2 ASP A 39 10.992 0.637 -2.973 1.00 3.05 H new ATOM 0 HB3 ASP A 39 9.388 1.188 -2.532 1.00 3.05 H new ATOM 603 N VAL A 40 9.913 4.326 -2.106 1.00 1.99 N ATOM 604 CA VAL A 40 9.731 5.120 -0.891 1.00 2.05 C ATOM 605 C VAL A 40 11.006 5.745 -0.400 1.00 2.30 C ATOM 606 O VAL A 40 11.177 6.959 -0.400 1.00 2.96 O ATOM 607 CB VAL A 40 9.022 4.333 0.250 1.00 1.94 C ATOM 608 CG1 VAL A 40 9.680 3.036 0.653 1.00 2.24 C ATOM 609 CG2 VAL A 40 8.883 5.198 1.458 1.00 2.34 C ATOM 0 H VAL A 40 9.325 4.659 -2.870 1.00 1.99 H new ATOM 0 HA VAL A 40 9.066 5.932 -1.185 1.00 2.05 H new ATOM 0 HB VAL A 40 8.053 4.059 -0.167 1.00 1.94 H new ATOM 0 HG11 VAL A 40 9.106 2.570 1.454 1.00 2.24 H new ATOM 0 HG12 VAL A 40 9.717 2.365 -0.205 1.00 2.24 H new ATOM 0 HG13 VAL A 40 10.693 3.235 1.002 1.00 2.24 H new ATOM 0 HG21 VAL A 40 8.386 4.639 2.251 1.00 2.34 H new ATOM 0 HG22 VAL A 40 9.871 5.509 1.798 1.00 2.34 H new ATOM 0 HG23 VAL A 40 8.291 6.078 1.209 1.00 2.34 H new ATOM 619 N THR A 41 11.881 4.891 -0.036 1.00 2.14 N ATOM 620 CA THR A 41 13.176 5.275 0.523 1.00 2.64 C ATOM 621 C THR A 41 14.191 4.167 0.407 1.00 2.56 C ATOM 622 O THR A 41 15.255 4.378 -0.165 1.00 2.86 O ATOM 623 CB THR A 41 13.080 5.771 1.989 1.00 3.16 C ATOM 624 OG1 THR A 41 11.888 5.277 2.619 1.00 3.46 O ATOM 625 CG2 THR A 41 13.107 7.292 2.054 1.00 3.83 C ATOM 0 H THR A 41 11.744 3.883 -0.107 1.00 2.14 H new ATOM 0 HA THR A 41 13.516 6.117 -0.080 1.00 2.64 H new ATOM 0 HB THR A 41 13.947 5.384 2.525 1.00 3.16 H new ATOM 0 HG1 THR A 41 11.848 5.600 3.543 1.00 3.46 H new ATOM 0 HG21 THR A 41 13.038 7.613 3.093 1.00 3.83 H new ATOM 0 HG22 THR A 41 14.038 7.658 1.622 1.00 3.83 H new ATOM 0 HG23 THR A 41 12.264 7.695 1.493 1.00 3.83 H new ATOM 633 N PRO A 42 13.919 2.968 0.932 1.00 2.63 N ATOM 634 CA PRO A 42 14.848 1.884 0.789 1.00 2.78 C ATOM 635 C PRO A 42 14.898 1.332 -0.631 1.00 2.23 C ATOM 636 O PRO A 42 15.665 0.410 -0.904 1.00 2.68 O ATOM 637 CB PRO A 42 14.367 0.820 1.784 1.00 3.58 C ATOM 638 CG PRO A 42 13.356 1.512 2.629 1.00 3.83 C ATOM 639 CD PRO A 42 12.781 2.587 1.760 1.00 3.17 C ATOM 0 HA PRO A 42 15.867 2.214 0.990 1.00 2.78 H new ATOM 0 HB2 PRO A 42 13.931 -0.035 1.267 1.00 3.58 H new ATOM 0 HB3 PRO A 42 15.193 0.441 2.387 1.00 3.58 H new ATOM 0 HG2 PRO A 42 12.582 0.820 2.962 1.00 3.83 H new ATOM 0 HG3 PRO A 42 13.814 1.933 3.524 1.00 3.83 H new ATOM 0 HD2 PRO A 42 11.948 2.221 1.160 1.00 3.17 H new ATOM 0 HD3 PRO A 42 12.407 3.426 2.347 1.00 3.17 H new ATOM 647 N ASP A 43 14.039 1.860 -1.522 1.00 1.68 N ATOM 648 CA ASP A 43 14.156 1.592 -2.947 1.00 2.02 C ATOM 649 C ASP A 43 13.668 0.208 -3.222 1.00 1.92 C ATOM 650 O ASP A 43 13.979 -0.412 -4.238 1.00 2.45 O ATOM 651 CB ASP A 43 15.574 1.813 -3.457 1.00 2.73 C ATOM 652 CG ASP A 43 15.974 3.253 -3.284 1.00 3.63 C ATOM 653 OD1 ASP A 43 15.173 4.143 -3.640 1.00 4.26 O ATOM 654 OD2 ASP A 43 17.106 3.492 -2.806 1.00 4.00 O ATOM 0 H ASP A 43 13.262 2.471 -1.271 1.00 1.68 H new ATOM 0 HA ASP A 43 13.534 2.301 -3.494 1.00 2.02 H new ATOM 0 HB2 ASP A 43 16.267 1.169 -2.916 1.00 2.73 H new ATOM 0 HB3 ASP A 43 15.636 1.535 -4.509 1.00 2.73 H new ATOM 659 N GLY A 44 12.914 -0.258 -2.259 1.00 1.56 N ATOM 660 CA GLY A 44 12.123 -1.427 -2.438 1.00 1.72 C ATOM 661 C GLY A 44 11.514 -1.865 -1.142 1.00 1.52 C ATOM 662 O GLY A 44 11.452 -3.052 -0.830 1.00 2.01 O ATOM 0 H GLY A 44 12.838 0.168 -1.335 1.00 1.56 H new ATOM 0 HA2 GLY A 44 11.336 -1.230 -3.166 1.00 1.72 H new ATOM 0 HA3 GLY A 44 12.739 -2.229 -2.844 1.00 1.72 H new ATOM 666 N ARG A 45 11.090 -0.881 -0.366 1.00 1.08 N ATOM 667 CA ARG A 45 10.283 -1.133 0.799 1.00 1.04 C ATOM 668 C ARG A 45 8.906 -1.475 0.300 1.00 0.95 C ATOM 669 O ARG A 45 8.198 -2.316 0.828 1.00 1.30 O ATOM 670 CB ARG A 45 10.254 0.123 1.640 1.00 1.03 C ATOM 671 CG ARG A 45 9.721 -0.086 3.039 1.00 1.37 C ATOM 672 CD ARG A 45 10.148 1.026 3.980 1.00 1.78 C ATOM 673 NE ARG A 45 9.493 0.899 5.270 1.00 2.21 N ATOM 674 CZ ARG A 45 10.057 1.167 6.439 1.00 2.73 C ATOM 675 NH1 ARG A 45 11.322 1.566 6.501 1.00 3.14 N ATOM 676 NH2 ARG A 45 9.345 1.022 7.548 1.00 3.34 N ATOM 0 H ARG A 45 11.297 0.104 -0.530 1.00 1.08 H new ATOM 0 HA ARG A 45 10.674 -1.946 1.410 1.00 1.04 H new ATOM 0 HB2 ARG A 45 11.264 0.529 1.704 1.00 1.03 H new ATOM 0 HB3 ARG A 45 9.641 0.871 1.137 1.00 1.03 H new ATOM 0 HG2 ARG A 45 8.633 -0.138 3.009 1.00 1.37 H new ATOM 0 HG3 ARG A 45 10.075 -1.043 3.423 1.00 1.37 H new ATOM 0 HD2 ARG A 45 11.229 0.999 4.113 1.00 1.78 H new ATOM 0 HD3 ARG A 45 9.906 1.993 3.539 1.00 1.78 H new ATOM 0 HE ARG A 45 8.525 0.579 5.277 1.00 2.21 H new ATOM 0 HH11 ARG A 45 11.867 1.668 5.645 1.00 3.14 H new ATOM 0 HH12 ARG A 45 11.749 1.770 7.405 1.00 3.14 H new ATOM 0 HH21 ARG A 45 8.376 0.708 7.495 1.00 3.34 H new ATOM 0 HH22 ARG A 45 9.766 1.225 8.455 1.00 3.34 H new ATOM 690 N PHE A 46 8.591 -0.808 -0.779 1.00 0.77 N ATOM 691 CA PHE A 46 7.404 -1.049 -1.555 1.00 0.81 C ATOM 692 C PHE A 46 7.671 -2.112 -2.621 1.00 0.98 C ATOM 693 O PHE A 46 8.796 -2.226 -3.097 1.00 1.61 O ATOM 694 CB PHE A 46 7.063 0.234 -2.284 1.00 1.33 C ATOM 695 CG PHE A 46 6.301 1.276 -1.540 1.00 1.09 C ATOM 696 CD1 PHE A 46 4.954 1.138 -1.254 1.00 1.28 C ATOM 697 CD2 PHE A 46 6.933 2.448 -1.225 1.00 1.27 C ATOM 698 CE1 PHE A 46 4.262 2.154 -0.625 1.00 1.77 C ATOM 699 CE2 PHE A 46 6.249 3.481 -0.612 1.00 1.79 C ATOM 700 CZ PHE A 46 4.908 3.332 -0.311 1.00 2.07 C ATOM 0 H PHE A 46 9.172 -0.058 -1.153 1.00 0.77 H new ATOM 0 HA PHE A 46 6.603 -1.379 -0.894 1.00 0.81 H new ATOM 0 HB2 PHE A 46 7.996 0.682 -2.627 1.00 1.33 H new ATOM 0 HB3 PHE A 46 6.490 -0.029 -3.173 1.00 1.33 H new ATOM 0 HD1 PHE A 46 4.440 0.228 -1.525 1.00 1.28 H new ATOM 0 HD2 PHE A 46 7.981 2.568 -1.459 1.00 1.27 H new ATOM 0 HE1 PHE A 46 3.218 2.027 -0.380 1.00 1.77 H new ATOM 0 HE2 PHE A 46 6.760 4.401 -0.369 1.00 1.79 H new ATOM 0 HZ PHE A 46 4.368 4.135 0.168 1.00 2.07 H new ATOM 710 N SER A 47 6.641 -2.878 -2.982 1.00 0.83 N ATOM 711 CA SER A 47 6.677 -3.755 -4.160 1.00 1.07 C ATOM 712 C SER A 47 5.273 -4.274 -4.469 1.00 1.07 C ATOM 713 O SER A 47 4.805 -5.213 -3.838 1.00 1.22 O ATOM 714 CB SER A 47 7.630 -4.929 -3.951 1.00 1.34 C ATOM 715 OG SER A 47 8.981 -4.529 -4.098 1.00 1.91 O ATOM 0 H SER A 47 5.759 -2.910 -2.470 1.00 0.83 H new ATOM 0 HA SER A 47 7.042 -3.169 -5.004 1.00 1.07 H new ATOM 0 HB2 SER A 47 7.479 -5.350 -2.957 1.00 1.34 H new ATOM 0 HB3 SER A 47 7.402 -5.717 -4.668 1.00 1.34 H new ATOM 0 HG SER A 47 9.032 -3.551 -4.121 1.00 1.91 H new ATOM 721 N ILE A 48 4.615 -3.654 -5.440 1.00 1.27 N ATOM 722 CA ILE A 48 3.180 -3.873 -5.677 1.00 1.50 C ATOM 723 C ILE A 48 2.837 -5.292 -6.151 1.00 1.43 C ATOM 724 O ILE A 48 3.551 -5.879 -6.969 1.00 1.75 O ATOM 725 CB ILE A 48 2.592 -2.852 -6.707 1.00 2.21 C ATOM 726 CG1 ILE A 48 2.899 -3.249 -8.159 1.00 2.84 C ATOM 727 CG2 ILE A 48 3.111 -1.446 -6.443 1.00 2.84 C ATOM 728 CD1 ILE A 48 4.373 -3.389 -8.465 1.00 3.19 C ATOM 0 H ILE A 48 5.048 -2.991 -6.083 1.00 1.27 H new ATOM 0 HA ILE A 48 2.723 -3.723 -4.699 1.00 1.50 H new ATOM 0 HB ILE A 48 1.510 -2.867 -6.573 1.00 2.21 H new ATOM 0 HG12 ILE A 48 2.403 -4.194 -8.378 1.00 2.84 H new ATOM 0 HG13 ILE A 48 2.470 -2.502 -8.827 1.00 2.84 H new ATOM 0 HG21 ILE A 48 2.686 -0.758 -7.174 1.00 2.84 H new ATOM 0 HG22 ILE A 48 2.822 -1.134 -5.440 1.00 2.84 H new ATOM 0 HG23 ILE A 48 4.198 -1.438 -6.526 1.00 2.84 H new ATOM 0 HD11 ILE A 48 4.502 -3.671 -9.510 1.00 3.19 H new ATOM 0 HD12 ILE A 48 4.875 -2.439 -8.281 1.00 3.19 H new ATOM 0 HD13 ILE A 48 4.806 -4.158 -7.825 1.00 3.19 H new ATOM 740 N ASP A 49 1.770 -5.853 -5.584 1.00 1.31 N ATOM 741 CA ASP A 49 1.021 -6.906 -6.284 1.00 1.69 C ATOM 742 C ASP A 49 -0.404 -7.091 -5.742 1.00 1.64 C ATOM 743 O ASP A 49 -0.669 -7.043 -4.539 1.00 1.41 O ATOM 744 CB ASP A 49 1.771 -8.260 -6.267 1.00 2.12 C ATOM 745 CG ASP A 49 1.824 -8.951 -4.908 1.00 2.77 C ATOM 746 OD1 ASP A 49 0.768 -9.440 -4.443 1.00 3.22 O ATOM 747 OD2 ASP A 49 2.900 -8.956 -4.272 1.00 3.31 O ATOM 0 H ASP A 49 1.407 -5.606 -4.663 1.00 1.31 H new ATOM 0 HA ASP A 49 0.940 -6.564 -7.316 1.00 1.69 H new ATOM 0 HB2 ASP A 49 1.294 -8.931 -6.981 1.00 2.12 H new ATOM 0 HB3 ASP A 49 2.791 -8.098 -6.615 1.00 2.12 H new ATOM 752 N THR A 50 -1.320 -7.215 -6.697 1.00 2.02 N ATOM 753 CA THR A 50 -2.661 -7.787 -6.537 1.00 2.18 C ATOM 754 C THR A 50 -2.702 -9.118 -5.767 1.00 2.22 C ATOM 755 O THR A 50 -3.580 -9.347 -4.934 1.00 2.15 O ATOM 756 CB THR A 50 -3.331 -7.978 -7.913 1.00 2.76 C ATOM 757 OG1 THR A 50 -3.239 -6.763 -8.676 1.00 3.22 O ATOM 758 CG2 THR A 50 -4.796 -8.364 -7.762 1.00 3.25 C ATOM 0 H THR A 50 -1.143 -6.905 -7.653 1.00 2.02 H new ATOM 0 HA THR A 50 -3.208 -7.064 -5.933 1.00 2.18 H new ATOM 0 HB THR A 50 -2.809 -8.783 -8.431 1.00 2.76 H new ATOM 0 HG1 THR A 50 -3.665 -6.892 -9.549 1.00 3.22 H new ATOM 0 HG21 THR A 50 -5.242 -8.492 -8.748 1.00 3.25 H new ATOM 0 HG22 THR A 50 -4.871 -9.299 -7.206 1.00 3.25 H new ATOM 0 HG23 THR A 50 -5.326 -7.578 -7.223 1.00 3.25 H new ATOM 766 N LEU A 51 -1.722 -9.977 -6.080 1.00 2.53 N ATOM 767 CA LEU A 51 -1.773 -11.435 -5.849 1.00 2.91 C ATOM 768 C LEU A 51 -2.163 -11.851 -4.427 1.00 2.86 C ATOM 769 O LEU A 51 -2.720 -12.928 -4.235 1.00 3.11 O ATOM 770 CB LEU A 51 -0.420 -12.059 -6.199 1.00 3.32 C ATOM 771 CG LEU A 51 0.030 -11.866 -7.649 1.00 3.88 C ATOM 772 CD1 LEU A 51 1.398 -12.493 -7.869 1.00 4.31 C ATOM 773 CD2 LEU A 51 -0.988 -12.463 -8.608 1.00 4.45 C ATOM 0 H LEU A 51 -0.849 -9.674 -6.512 1.00 2.53 H new ATOM 0 HA LEU A 51 -2.567 -11.803 -6.499 1.00 2.91 H new ATOM 0 HB2 LEU A 51 0.339 -11.636 -5.540 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -0.465 -13.128 -5.988 1.00 3.32 H new ATOM 0 HG LEU A 51 0.103 -10.797 -7.847 1.00 3.88 H new ATOM 0 HD11 LEU A 51 1.703 -12.347 -8.905 1.00 4.31 H new ATOM 0 HD12 LEU A 51 2.125 -12.022 -7.207 1.00 4.31 H new ATOM 0 HD13 LEU A 51 1.348 -13.560 -7.653 1.00 4.31 H new ATOM 0 HD21 LEU A 51 -0.651 -12.316 -9.634 1.00 4.45 H new ATOM 0 HD22 LEU A 51 -1.093 -13.530 -8.410 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -1.951 -11.972 -8.469 1.00 4.45 H new ATOM 785 N ARG A 52 -1.830 -11.037 -3.447 1.00 2.70 N ATOM 786 CA ARG A 52 -2.193 -11.303 -2.052 1.00 2.89 C ATOM 787 C ARG A 52 -3.703 -11.510 -1.905 1.00 2.74 C ATOM 788 O ARG A 52 -4.154 -12.455 -1.255 1.00 3.03 O ATOM 789 CB ARG A 52 -1.721 -10.163 -1.157 1.00 3.01 C ATOM 790 CG ARG A 52 -0.287 -9.752 -1.432 1.00 3.73 C ATOM 791 CD ARG A 52 0.673 -10.912 -1.268 1.00 4.23 C ATOM 792 NE ARG A 52 1.910 -10.680 -2.002 1.00 4.78 N ATOM 793 CZ ARG A 52 3.096 -11.144 -1.630 1.00 5.52 C ATOM 794 NH1 ARG A 52 3.232 -11.814 -0.489 1.00 5.84 N ATOM 795 NH2 ARG A 52 4.156 -10.919 -2.393 1.00 6.26 N ATOM 0 H ARG A 52 -1.303 -10.174 -3.583 1.00 2.70 H new ATOM 0 HA ARG A 52 -1.697 -12.222 -1.741 1.00 2.89 H new ATOM 0 HB2 ARG A 52 -2.374 -9.302 -1.299 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -1.814 -10.465 -0.114 1.00 3.01 H new ATOM 0 HG2 ARG A 52 -0.210 -9.357 -2.445 1.00 3.73 H new ATOM 0 HG3 ARG A 52 -0.003 -8.947 -0.754 1.00 3.73 H new ATOM 0 HD2 ARG A 52 0.896 -11.056 -0.211 1.00 4.23 H new ATOM 0 HD3 ARG A 52 0.203 -11.829 -1.623 1.00 4.23 H new ATOM 0 HE ARG A 52 1.861 -10.125 -2.857 1.00 4.78 H new ATOM 0 HH11 ARG A 52 2.421 -11.975 0.108 1.00 5.84 H new ATOM 0 HH12 ARG A 52 4.148 -12.167 -0.211 1.00 5.84 H new ATOM 0 HH21 ARG A 52 4.057 -10.392 -3.261 1.00 6.26 H new ATOM 0 HH22 ARG A 52 5.071 -11.273 -2.113 1.00 6.26 H new ATOM 809 N CYS A 53 -4.459 -10.608 -2.518 1.00 2.45 N ATOM 810 CA CYS A 53 -5.911 -10.510 -2.353 1.00 2.49 C ATOM 811 C CYS A 53 -6.656 -11.798 -2.727 1.00 2.65 C ATOM 812 O CYS A 53 -6.133 -12.653 -3.448 1.00 2.79 O ATOM 813 CB CYS A 53 -6.483 -9.346 -3.149 1.00 2.60 C ATOM 814 SG CYS A 53 -8.252 -9.130 -2.872 1.00 3.04 S ATOM 0 H CYS A 53 -4.077 -9.910 -3.156 1.00 2.45 H new ATOM 0 HA CYS A 53 -6.068 -10.339 -1.288 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -5.960 -8.430 -2.875 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -6.301 -9.511 -4.211 1.00 2.60 H new ATOM 0 HG CYS A 53 -8.681 -8.124 -3.574 1.00 3.04 H new ATOM 819 N VAL A 54 -7.898 -11.908 -2.213 1.00 2.91 N ATOM 820 CA VAL A 54 -8.653 -13.161 -2.161 1.00 3.32 C ATOM 821 C VAL A 54 -7.959 -14.098 -1.185 1.00 3.50 C ATOM 822 O VAL A 54 -8.076 -15.322 -1.229 1.00 4.01 O ATOM 823 CB VAL A 54 -8.808 -13.826 -3.558 1.00 3.67 C ATOM 824 CG1 VAL A 54 -9.811 -14.972 -3.517 1.00 4.32 C ATOM 825 CG2 VAL A 54 -9.231 -12.799 -4.601 1.00 3.77 C ATOM 0 H VAL A 54 -8.405 -11.115 -1.819 1.00 2.91 H new ATOM 0 HA VAL A 54 -9.666 -12.943 -1.822 1.00 3.32 H new ATOM 0 HB VAL A 54 -7.836 -14.232 -3.838 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -9.897 -15.416 -4.509 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -9.471 -15.728 -2.809 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -10.784 -14.593 -3.204 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -9.333 -13.286 -5.571 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -10.186 -12.360 -4.313 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -8.476 -12.015 -4.667 1.00 3.77 H new ATOM 835 N GLY A 55 -7.230 -13.468 -0.284 1.00 3.31 N ATOM 836 CA GLY A 55 -6.512 -14.169 0.740 1.00 3.81 C ATOM 837 C GLY A 55 -7.019 -13.842 2.131 1.00 3.97 C ATOM 838 O GLY A 55 -6.271 -13.280 2.930 1.00 4.19 O ATOM 0 H GLY A 55 -7.125 -12.454 -0.249 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -6.596 -15.242 0.569 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -5.453 -13.918 0.674 1.00 3.81 H new ATOM 842 N GLY A 56 -8.275 -14.199 2.444 1.00 4.09 N ATOM 843 CA GLY A 56 -8.736 -14.018 3.813 1.00 4.39 C ATOM 844 C GLY A 56 -8.764 -12.573 4.300 1.00 4.05 C ATOM 845 O GLY A 56 -8.123 -12.263 5.304 1.00 4.42 O ATOM 0 H GLY A 56 -8.955 -14.596 1.796 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -9.740 -14.434 3.900 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -8.093 -14.596 4.476 1.00 4.39 H new ATOM 849 N CYS A 57 -9.498 -11.675 3.629 1.00 3.52 N ATOM 850 CA CYS A 57 -9.258 -10.243 3.815 1.00 3.24 C ATOM 851 C CYS A 57 -10.543 -9.445 4.051 1.00 3.09 C ATOM 852 O CYS A 57 -10.537 -8.489 4.819 1.00 3.16 O ATOM 853 CB CYS A 57 -8.742 -9.586 2.530 1.00 2.99 C ATOM 854 SG CYS A 57 -7.501 -10.476 1.578 1.00 3.26 S ATOM 0 H CYS A 57 -10.242 -11.908 2.971 1.00 3.52 H new ATOM 0 HA CYS A 57 -8.566 -10.214 4.657 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -9.597 -9.404 1.879 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -8.329 -8.612 2.793 1.00 2.99 H new ATOM 0 HG CYS A 57 -7.180 -9.781 0.527 1.00 3.26 H new ATOM 859 N ALA A 58 -11.630 -9.847 3.399 1.00 3.13 N ATOM 860 CA ALA A 58 -12.823 -9.001 3.265 1.00 3.16 C ATOM 861 C ALA A 58 -13.374 -8.414 4.574 1.00 3.34 C ATOM 862 O ALA A 58 -13.985 -7.347 4.541 1.00 3.37 O ATOM 863 CB ALA A 58 -13.922 -9.773 2.556 1.00 3.64 C ATOM 0 H ALA A 58 -11.714 -10.759 2.950 1.00 3.13 H new ATOM 0 HA ALA A 58 -12.493 -8.141 2.682 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -14.805 -9.142 2.459 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -13.577 -10.070 1.566 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -14.173 -10.662 3.134 1.00 3.64 H new ATOM 869 N LEU A 59 -13.234 -9.087 5.719 1.00 3.64 N ATOM 870 CA LEU A 59 -13.724 -8.477 6.962 1.00 3.95 C ATOM 871 C LEU A 59 -12.771 -7.408 7.516 1.00 3.73 C ATOM 872 O LEU A 59 -12.991 -6.875 8.604 1.00 4.11 O ATOM 873 CB LEU A 59 -13.957 -9.555 8.022 1.00 4.52 C ATOM 874 CG LEU A 59 -15.084 -10.541 7.708 1.00 4.95 C ATOM 875 CD1 LEU A 59 -15.187 -11.592 8.801 1.00 5.44 C ATOM 876 CD2 LEU A 59 -16.407 -9.804 7.548 1.00 5.35 C ATOM 0 H LEU A 59 -12.808 -10.009 5.815 1.00 3.64 H new ATOM 0 HA LEU A 59 -14.663 -7.980 6.719 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -13.032 -10.116 8.157 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -14.176 -9.067 8.972 1.00 4.52 H new ATOM 0 HG LEU A 59 -14.855 -11.042 6.768 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -15.993 -12.286 8.563 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -14.246 -12.138 8.870 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -15.396 -11.106 9.754 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -17.198 -10.520 7.325 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -16.644 -9.278 8.472 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -16.327 -9.086 6.732 1.00 5.35 H new ATOM 888 N ALA A 60 -11.720 -7.097 6.776 1.00 3.22 N ATOM 889 CA ALA A 60 -10.858 -5.963 7.077 1.00 3.14 C ATOM 890 C ALA A 60 -10.866 -4.968 5.926 1.00 2.75 C ATOM 891 O ALA A 60 -11.245 -5.325 4.811 1.00 2.52 O ATOM 892 CB ALA A 60 -9.444 -6.447 7.358 1.00 3.17 C ATOM 0 H ALA A 60 -11.439 -7.623 5.949 1.00 3.22 H new ATOM 0 HA ALA A 60 -11.237 -5.457 7.965 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -8.805 -5.593 7.582 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -9.455 -7.126 8.210 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -9.058 -6.969 6.483 1.00 3.17 H new ATOM 898 N PRO A 61 -10.482 -3.704 6.157 1.00 2.94 N ATOM 899 CA PRO A 61 -9.930 -2.895 5.082 1.00 2.76 C ATOM 900 C PRO A 61 -8.479 -3.312 4.857 1.00 2.12 C ATOM 901 O PRO A 61 -7.681 -3.291 5.799 1.00 2.13 O ATOM 902 CB PRO A 61 -10.020 -1.469 5.636 1.00 3.40 C ATOM 903 CG PRO A 61 -9.965 -1.629 7.120 1.00 3.83 C ATOM 904 CD PRO A 61 -10.571 -2.977 7.434 1.00 3.56 C ATOM 0 HA PRO A 61 -10.444 -2.996 4.126 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -9.197 -0.852 5.274 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -10.944 -0.982 5.325 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -8.937 -1.574 7.477 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -10.518 -0.831 7.616 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -10.023 -3.488 8.225 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -11.603 -2.884 7.771 1.00 3.56 H new ATOM 912 N ILE A 62 -8.111 -3.696 3.650 1.00 1.88 N ATOM 913 CA ILE A 62 -6.746 -4.149 3.442 1.00 1.44 C ATOM 914 C ILE A 62 -5.894 -3.144 2.679 1.00 1.43 C ATOM 915 O ILE A 62 -6.280 -2.662 1.615 1.00 1.92 O ATOM 916 CB ILE A 62 -6.704 -5.513 2.723 1.00 1.76 C ATOM 917 CG1 ILE A 62 -7.445 -6.570 3.548 1.00 2.26 C ATOM 918 CG2 ILE A 62 -5.265 -5.949 2.476 1.00 2.41 C ATOM 919 CD1 ILE A 62 -6.823 -6.837 4.906 1.00 2.69 C ATOM 0 H ILE A 62 -8.711 -3.705 2.825 1.00 1.88 H new ATOM 0 HA ILE A 62 -6.319 -4.255 4.439 1.00 1.44 H new ATOM 0 HB ILE A 62 -7.200 -5.408 1.758 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -8.477 -6.249 3.689 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -7.475 -7.502 2.983 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -5.259 -6.913 1.968 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -4.762 -5.208 1.854 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -4.743 -6.038 3.429 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -7.404 -7.596 5.429 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -5.800 -7.190 4.775 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -6.818 -5.917 5.491 1.00 2.69 H new ATOM 931 N VAL A 63 -4.730 -2.840 3.240 1.00 1.10 N ATOM 932 CA VAL A 63 -3.620 -2.278 2.488 1.00 1.04 C ATOM 933 C VAL A 63 -2.350 -2.936 3.008 1.00 0.79 C ATOM 934 O VAL A 63 -2.034 -2.816 4.183 1.00 0.90 O ATOM 935 CB VAL A 63 -3.504 -0.744 2.634 1.00 1.33 C ATOM 936 CG1 VAL A 63 -2.406 -0.215 1.725 1.00 1.73 C ATOM 937 CG2 VAL A 63 -4.825 -0.053 2.329 1.00 1.87 C ATOM 0 H VAL A 63 -4.531 -2.977 4.231 1.00 1.10 H new ATOM 0 HA VAL A 63 -3.782 -2.471 1.428 1.00 1.04 H new ATOM 0 HB VAL A 63 -3.248 -0.523 3.670 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -2.332 0.867 1.835 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -1.455 -0.673 1.998 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -2.642 -0.459 0.689 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -4.706 1.025 2.442 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -5.127 -0.280 1.306 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -5.589 -0.408 3.020 1.00 1.87 H new ATOM 947 N MET A 64 -1.610 -3.633 2.179 1.00 0.71 N ATOM 948 CA MET A 64 -0.512 -4.426 2.700 1.00 0.62 C ATOM 949 C MET A 64 0.823 -3.907 2.231 1.00 0.58 C ATOM 950 O MET A 64 0.949 -3.436 1.114 1.00 0.71 O ATOM 951 CB MET A 64 -0.681 -5.877 2.274 1.00 0.74 C ATOM 952 CG MET A 64 0.454 -6.777 2.698 1.00 0.74 C ATOM 953 SD MET A 64 0.373 -8.405 1.926 1.00 0.93 S ATOM 954 CE MET A 64 -1.234 -8.959 2.481 1.00 1.65 C ATOM 0 H MET A 64 -1.738 -3.671 1.168 1.00 0.71 H new ATOM 0 HA MET A 64 -0.533 -4.354 3.787 1.00 0.62 H new ATOM 0 HB2 MET A 64 -1.612 -6.262 2.691 1.00 0.74 H new ATOM 0 HB3 MET A 64 -0.778 -5.918 1.189 1.00 0.74 H new ATOM 0 HG2 MET A 64 1.402 -6.305 2.443 1.00 0.74 H new ATOM 0 HG3 MET A 64 0.437 -6.892 3.782 1.00 0.74 H new ATOM 0 HE1 MET A 64 -1.136 -9.928 2.970 1.00 1.65 H new ATOM 0 HE2 MET A 64 -1.644 -8.237 3.187 1.00 1.65 H new ATOM 0 HE3 MET A 64 -1.903 -9.050 1.625 1.00 1.65 H new ATOM 964 N VAL A 65 1.793 -3.948 3.123 1.00 0.53 N ATOM 965 CA VAL A 65 3.186 -3.931 2.733 1.00 0.52 C ATOM 966 C VAL A 65 3.775 -5.229 3.215 1.00 0.54 C ATOM 967 O VAL A 65 3.880 -5.431 4.406 1.00 0.60 O ATOM 968 CB VAL A 65 3.957 -2.785 3.416 1.00 0.61 C ATOM 969 CG1 VAL A 65 4.102 -1.572 2.527 1.00 0.76 C ATOM 970 CG2 VAL A 65 3.243 -2.409 4.683 1.00 0.74 C ATOM 0 H VAL A 65 1.638 -3.994 4.130 1.00 0.53 H new ATOM 0 HA VAL A 65 3.260 -3.795 1.654 1.00 0.52 H new ATOM 0 HB VAL A 65 4.965 -3.140 3.632 1.00 0.61 H new ATOM 0 HG11 VAL A 65 4.653 -0.796 3.058 1.00 0.76 H new ATOM 0 HG12 VAL A 65 4.644 -1.847 1.622 1.00 0.76 H new ATOM 0 HG13 VAL A 65 3.114 -1.197 2.259 1.00 0.76 H new ATOM 0 HG21 VAL A 65 3.779 -1.598 5.176 1.00 0.74 H new ATOM 0 HG22 VAL A 65 2.230 -2.083 4.447 1.00 0.74 H new ATOM 0 HG23 VAL A 65 3.201 -3.273 5.347 1.00 0.74 H new ATOM 980 N GLY A 66 4.156 -6.090 2.299 1.00 0.58 N ATOM 981 CA GLY A 66 4.718 -7.369 2.648 1.00 0.69 C ATOM 982 C GLY A 66 4.021 -8.031 3.803 1.00 0.75 C ATOM 983 O GLY A 66 2.812 -7.888 4.020 1.00 1.10 O ATOM 0 H GLY A 66 4.084 -5.922 1.296 1.00 0.58 H new ATOM 0 HA2 GLY A 66 4.672 -8.027 1.780 1.00 0.69 H new ATOM 0 HA3 GLY A 66 5.772 -7.240 2.895 1.00 0.69 H new ATOM 987 N GLU A 67 4.830 -8.654 4.602 1.00 0.91 N ATOM 988 CA GLU A 67 4.363 -9.332 5.794 1.00 1.04 C ATOM 989 C GLU A 67 4.125 -8.313 6.912 1.00 1.02 C ATOM 990 O GLU A 67 4.242 -8.630 8.094 1.00 1.22 O ATOM 991 CB GLU A 67 5.402 -10.367 6.241 1.00 1.30 C ATOM 992 CG GLU A 67 5.913 -11.263 5.120 1.00 1.80 C ATOM 993 CD GLU A 67 4.809 -12.024 4.412 1.00 2.46 C ATOM 994 OE1 GLU A 67 4.250 -12.964 5.015 1.00 2.99 O ATOM 995 OE2 GLU A 67 4.503 -11.688 3.249 1.00 3.01 O ATOM 0 H GLU A 67 5.838 -8.713 4.455 1.00 0.91 H new ATOM 0 HA GLU A 67 3.425 -9.841 5.573 1.00 1.04 H new ATOM 0 HB2 GLU A 67 6.248 -9.846 6.689 1.00 1.30 H new ATOM 0 HB3 GLU A 67 4.964 -10.992 7.020 1.00 1.30 H new ATOM 0 HG2 GLU A 67 6.449 -10.654 4.393 1.00 1.80 H new ATOM 0 HG3 GLU A 67 6.630 -11.974 5.530 1.00 1.80 H new ATOM 1002 N LYS A 68 3.793 -7.078 6.527 1.00 0.86 N ATOM 1003 CA LYS A 68 3.516 -6.027 7.493 1.00 0.93 C ATOM 1004 C LYS A 68 2.008 -5.861 7.634 1.00 0.87 C ATOM 1005 O LYS A 68 1.487 -5.881 8.742 1.00 1.06 O ATOM 1006 CB LYS A 68 4.156 -4.690 7.073 1.00 0.94 C ATOM 1007 CG LYS A 68 5.655 -4.748 6.756 1.00 1.04 C ATOM 1008 CD LYS A 68 6.509 -4.730 8.017 1.00 1.33 C ATOM 1009 CE LYS A 68 6.332 -3.433 8.801 1.00 1.94 C ATOM 1010 NZ LYS A 68 6.878 -2.239 8.091 1.00 2.62 N ATOM 0 H LYS A 68 3.711 -6.788 5.553 1.00 0.86 H new ATOM 0 HA LYS A 68 3.951 -6.315 8.450 1.00 0.93 H new ATOM 0 HB2 LYS A 68 3.631 -4.316 6.194 1.00 0.94 H new ATOM 0 HB3 LYS A 68 3.999 -3.965 7.872 1.00 0.94 H new ATOM 0 HG2 LYS A 68 5.870 -5.652 6.186 1.00 1.04 H new ATOM 0 HG3 LYS A 68 5.924 -3.902 6.124 1.00 1.04 H new ATOM 0 HD2 LYS A 68 6.242 -5.577 8.649 1.00 1.33 H new ATOM 0 HD3 LYS A 68 7.558 -4.852 7.748 1.00 1.33 H new ATOM 0 HE2 LYS A 68 5.271 -3.277 8.999 1.00 1.94 H new ATOM 0 HE3 LYS A 68 6.825 -3.530 9.768 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 7.687 -1.858 8.623 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 7.189 -2.514 7.138 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 6.139 -1.511 8.017 1.00 2.62 H new ATOM 1024 N VAL A 69 1.332 -5.781 6.482 1.00 0.69 N ATOM 1025 CA VAL A 69 -0.137 -5.558 6.401 1.00 0.67 C ATOM 1026 C VAL A 69 -0.651 -4.392 7.277 1.00 0.75 C ATOM 1027 O VAL A 69 -0.584 -4.436 8.502 1.00 0.98 O ATOM 1028 CB VAL A 69 -0.919 -6.841 6.761 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -2.424 -6.590 6.748 1.00 1.44 C ATOM 1030 CG2 VAL A 69 -0.560 -7.956 5.795 1.00 1.51 C ATOM 0 H VAL A 69 1.780 -5.868 5.570 1.00 0.69 H new ATOM 0 HA VAL A 69 -0.318 -5.283 5.362 1.00 0.67 H new ATOM 0 HB VAL A 69 -0.639 -7.141 7.771 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -2.949 -7.510 7.005 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -2.670 -5.817 7.476 1.00 1.44 H new ATOM 0 HG13 VAL A 69 -2.730 -6.263 5.754 1.00 1.44 H new ATOM 0 HG21 VAL A 69 -1.116 -8.857 6.056 1.00 1.51 H new ATOM 0 HG22 VAL A 69 -0.815 -7.654 4.779 1.00 1.51 H new ATOM 0 HG23 VAL A 69 0.509 -8.159 5.855 1.00 1.51 H new ATOM 1040 N TYR A 70 -1.204 -3.359 6.636 1.00 0.69 N ATOM 1041 CA TYR A 70 -1.723 -2.191 7.353 1.00 0.82 C ATOM 1042 C TYR A 70 -3.049 -1.685 6.798 1.00 0.90 C ATOM 1043 O TYR A 70 -3.815 -2.415 6.159 1.00 0.92 O ATOM 1044 CB TYR A 70 -0.731 -1.061 7.246 1.00 0.80 C ATOM 1045 CG TYR A 70 0.511 -1.325 8.021 1.00 0.85 C ATOM 1046 CD1 TYR A 70 0.493 -1.384 9.400 1.00 1.34 C ATOM 1047 CD2 TYR A 70 1.696 -1.529 7.371 1.00 1.00 C ATOM 1048 CE1 TYR A 70 1.640 -1.644 10.104 1.00 1.43 C ATOM 1049 CE2 TYR A 70 2.837 -1.784 8.044 1.00 1.12 C ATOM 1050 CZ TYR A 70 2.820 -1.847 9.424 1.00 1.11 C ATOM 1051 OH TYR A 70 3.975 -2.100 10.126 1.00 1.28 O ATOM 0 H TYR A 70 -1.304 -3.308 5.622 1.00 0.69 H new ATOM 0 HA TYR A 70 -1.881 -2.508 8.384 1.00 0.82 H new ATOM 0 HB2 TYR A 70 -0.476 -0.902 6.198 1.00 0.80 H new ATOM 0 HB3 TYR A 70 -1.192 -0.141 7.605 1.00 0.80 H new ATOM 0 HD1 TYR A 70 -0.434 -1.224 9.930 1.00 1.34 H new ATOM 0 HD2 TYR A 70 1.719 -1.485 6.292 1.00 1.00 H new ATOM 0 HE1 TYR A 70 1.618 -1.689 11.183 1.00 1.43 H new ATOM 0 HE2 TYR A 70 3.761 -1.938 7.506 1.00 1.12 H new ATOM 0 HH TYR A 70 3.916 -2.984 10.545 1.00 1.28 H new ATOM 1061 N GLY A 71 -3.310 -0.414 7.087 1.00 1.04 N ATOM 1062 CA GLY A 71 -4.417 0.287 6.505 1.00 1.17 C ATOM 1063 C GLY A 71 -3.978 1.658 6.049 1.00 1.20 C ATOM 1064 O GLY A 71 -4.690 2.641 6.248 1.00 1.49 O ATOM 0 H GLY A 71 -2.753 0.146 7.732 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -4.812 -0.277 5.660 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -5.224 0.378 7.232 1.00 1.17 H new ATOM 1068 N ASN A 72 -2.764 1.725 5.495 1.00 1.02 N ATOM 1069 CA ASN A 72 -2.257 2.952 4.886 1.00 1.05 C ATOM 1070 C ASN A 72 -3.214 3.370 3.772 1.00 1.32 C ATOM 1071 O ASN A 72 -3.330 2.718 2.741 1.00 1.83 O ATOM 1072 CB ASN A 72 -0.796 2.756 4.412 1.00 0.86 C ATOM 1073 CG ASN A 72 -0.360 3.789 3.414 1.00 0.90 C ATOM 1074 OD1 ASN A 72 0.222 4.849 3.913 1.00 1.55 O flip ATOM 1075 ND2 ASN A 72 -0.528 3.631 2.210 1.00 1.31 N flip ATOM 0 H ASN A 72 -2.114 0.940 5.457 1.00 1.02 H new ATOM 0 HA ASN A 72 -2.221 3.765 5.612 1.00 1.05 H new ATOM 0 HB2 ASN A 72 -0.132 2.790 5.276 1.00 0.86 H new ATOM 0 HB3 ASN A 72 -0.693 1.765 3.970 1.00 0.86 H new ATOM 0 HD21 ASN A 72 -0.987 2.788 1.865 1.00 1.31 H new ATOM 0 HD22 ASN A 72 -0.209 4.343 1.553 1.00 1.31 H new ATOM 1082 N VAL A 73 -3.908 4.471 4.034 1.00 1.43 N ATOM 1083 CA VAL A 73 -5.179 4.786 3.379 1.00 1.78 C ATOM 1084 C VAL A 73 -5.073 5.805 2.245 1.00 1.54 C ATOM 1085 O VAL A 73 -4.478 5.529 1.212 1.00 2.08 O ATOM 1086 CB VAL A 73 -6.192 5.283 4.421 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -7.205 4.198 4.738 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -5.462 5.713 5.690 1.00 3.06 C ATOM 0 H VAL A 73 -3.607 5.175 4.708 1.00 1.43 H new ATOM 0 HA VAL A 73 -5.512 3.856 2.919 1.00 1.78 H new ATOM 0 HB VAL A 73 -6.725 6.140 4.011 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -7.915 4.568 5.478 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -7.739 3.922 3.829 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -6.689 3.324 5.135 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -6.186 6.064 6.425 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -4.913 4.865 6.099 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -4.765 6.517 5.454 1.00 3.06 H new ATOM 1098 N THR A 74 -5.683 6.972 2.419 1.00 1.27 N ATOM 1099 CA THR A 74 -5.685 7.969 1.351 1.00 1.39 C ATOM 1100 C THR A 74 -5.568 9.438 1.820 1.00 1.32 C ATOM 1101 O THR A 74 -4.731 10.167 1.291 1.00 1.60 O ATOM 1102 CB THR A 74 -6.901 7.789 0.401 1.00 1.90 C ATOM 1103 OG1 THR A 74 -7.013 8.896 -0.499 1.00 2.46 O ATOM 1104 CG2 THR A 74 -8.208 7.619 1.159 1.00 2.49 C ATOM 0 H THR A 74 -6.173 7.249 3.270 1.00 1.27 H new ATOM 0 HA THR A 74 -4.765 7.771 0.800 1.00 1.39 H new ATOM 0 HB THR A 74 -6.719 6.875 -0.164 1.00 1.90 H new ATOM 0 HG1 THR A 74 -6.814 8.598 -1.411 1.00 2.46 H new ATOM 0 HG21 THR A 74 -9.027 7.497 0.450 1.00 2.49 H new ATOM 0 HG22 THR A 74 -8.146 6.738 1.797 1.00 2.49 H new ATOM 0 HG23 THR A 74 -8.389 8.500 1.774 1.00 2.49 H new ATOM 1112 N PRO A 75 -6.346 9.913 2.820 1.00 1.58 N ATOM 1113 CA PRO A 75 -6.440 11.347 3.116 1.00 1.81 C ATOM 1114 C PRO A 75 -5.274 11.874 3.948 1.00 1.51 C ATOM 1115 O PRO A 75 -5.456 12.297 5.090 1.00 1.78 O ATOM 1116 CB PRO A 75 -7.754 11.471 3.907 1.00 2.39 C ATOM 1117 CG PRO A 75 -8.304 10.085 4.022 1.00 2.65 C ATOM 1118 CD PRO A 75 -7.164 9.148 3.757 1.00 2.23 C ATOM 0 HA PRO A 75 -6.412 11.936 2.200 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -7.576 11.902 4.892 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -8.457 12.127 3.394 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -8.722 9.915 5.014 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -9.110 9.927 3.305 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -6.618 8.903 4.668 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -7.503 8.206 3.326 1.00 2.23 H new ATOM 1126 N GLY A 76 -4.074 11.821 3.383 1.00 1.33 N ATOM 1127 CA GLY A 76 -2.904 12.359 4.051 1.00 1.40 C ATOM 1128 C GLY A 76 -2.402 11.472 5.168 1.00 1.19 C ATOM 1129 O GLY A 76 -1.272 11.622 5.627 1.00 1.24 O ATOM 0 H GLY A 76 -3.890 11.412 2.467 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -2.108 12.500 3.320 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -3.143 13.343 4.455 1.00 1.40 H new ATOM 1133 N GLN A 77 -3.209 10.493 5.547 1.00 1.05 N ATOM 1134 CA GLN A 77 -2.897 9.642 6.690 1.00 1.07 C ATOM 1135 C GLN A 77 -1.817 8.695 6.249 1.00 0.83 C ATOM 1136 O GLN A 77 -0.973 8.239 7.015 1.00 0.84 O ATOM 1137 CB GLN A 77 -4.118 8.840 7.146 1.00 1.23 C ATOM 1138 CG GLN A 77 -5.393 9.652 7.256 1.00 1.61 C ATOM 1139 CD GLN A 77 -6.526 8.860 7.877 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -7.234 8.108 7.055 1.00 1.86 O flip ATOM 1141 NE2 GLN A 77 -6.738 8.894 9.089 1.00 1.87 N flip ATOM 0 H GLN A 77 -4.087 10.266 5.080 1.00 1.05 H new ATOM 0 HA GLN A 77 -2.581 10.259 7.531 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -4.282 8.021 6.446 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -3.902 8.392 8.116 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -5.204 10.543 7.855 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -5.691 9.993 6.264 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -6.168 9.489 9.690 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -7.484 8.327 9.492 1.00 1.87 H new ATOM 1150 N VAL A 78 -1.875 8.448 4.969 1.00 0.69 N ATOM 1151 CA VAL A 78 -0.944 7.625 4.272 1.00 0.59 C ATOM 1152 C VAL A 78 0.491 8.019 4.538 1.00 0.55 C ATOM 1153 O VAL A 78 1.256 7.193 4.973 1.00 0.52 O ATOM 1154 CB VAL A 78 -1.197 7.711 2.774 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -1.975 6.519 2.280 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -1.941 8.968 2.459 1.00 0.97 C ATOM 0 H VAL A 78 -2.602 8.832 4.366 1.00 0.69 H new ATOM 0 HA VAL A 78 -1.091 6.608 4.635 1.00 0.59 H new ATOM 0 HB VAL A 78 -0.232 7.718 2.267 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -2.139 6.611 1.206 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -1.413 5.608 2.484 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -2.937 6.475 2.791 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -2.120 9.026 1.385 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -2.895 8.968 2.986 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -1.352 9.829 2.775 1.00 0.97 H new ATOM 1166 N LYS A 79 0.852 9.280 4.305 1.00 0.66 N ATOM 1167 CA LYS A 79 2.263 9.671 4.300 1.00 0.76 C ATOM 1168 C LYS A 79 2.903 9.384 5.653 1.00 0.71 C ATOM 1169 O LYS A 79 4.099 9.152 5.766 1.00 0.69 O ATOM 1170 CB LYS A 79 2.408 11.146 3.922 1.00 1.01 C ATOM 1171 CG LYS A 79 1.666 12.094 4.847 1.00 1.56 C ATOM 1172 CD LYS A 79 1.731 13.525 4.344 1.00 1.70 C ATOM 1173 CE LYS A 79 1.275 14.508 5.410 1.00 1.81 C ATOM 1174 NZ LYS A 79 2.246 14.578 6.535 1.00 2.13 N ATOM 0 H LYS A 79 0.198 10.040 4.119 1.00 0.66 H new ATOM 0 HA LYS A 79 2.786 9.078 3.550 1.00 0.76 H new ATOM 0 HB2 LYS A 79 3.466 11.408 3.921 1.00 1.01 H new ATOM 0 HB3 LYS A 79 2.044 11.288 2.904 1.00 1.01 H new ATOM 0 HG2 LYS A 79 0.625 11.783 4.930 1.00 1.56 H new ATOM 0 HG3 LYS A 79 2.095 12.039 5.847 1.00 1.56 H new ATOM 0 HD2 LYS A 79 2.752 13.760 4.042 1.00 1.70 H new ATOM 0 HD3 LYS A 79 1.105 13.630 3.458 1.00 1.70 H new ATOM 0 HE2 LYS A 79 1.156 15.497 4.968 1.00 1.81 H new ATOM 0 HE3 LYS A 79 0.298 14.209 5.789 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 2.093 15.456 7.071 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 2.109 13.760 7.163 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 3.215 14.567 6.158 1.00 2.13 H new ATOM 1188 N LYS A 80 2.072 9.370 6.665 1.00 0.77 N ATOM 1189 CA LYS A 80 2.485 9.082 8.012 1.00 0.85 C ATOM 1190 C LYS A 80 2.612 7.597 8.179 1.00 0.77 C ATOM 1191 O LYS A 80 3.622 7.081 8.652 1.00 0.79 O ATOM 1192 CB LYS A 80 1.416 9.633 8.928 1.00 1.14 C ATOM 1193 CG LYS A 80 0.785 10.891 8.368 1.00 1.18 C ATOM 1194 CD LYS A 80 -0.716 10.903 8.531 1.00 1.40 C ATOM 1195 CE LYS A 80 -1.159 11.773 9.698 1.00 2.03 C ATOM 1196 NZ LYS A 80 -0.832 11.170 11.020 1.00 2.41 N ATOM 0 H LYS A 80 1.074 9.562 6.573 1.00 0.77 H new ATOM 0 HA LYS A 80 3.450 9.533 8.245 1.00 0.85 H new ATOM 0 HB2 LYS A 80 0.645 8.878 9.082 1.00 1.14 H new ATOM 0 HB3 LYS A 80 1.850 9.848 9.904 1.00 1.14 H new ATOM 0 HG2 LYS A 80 1.209 11.761 8.869 1.00 1.18 H new ATOM 0 HG3 LYS A 80 1.034 10.979 7.310 1.00 1.18 H new ATOM 0 HD2 LYS A 80 -1.177 11.267 7.613 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -1.072 9.884 8.684 1.00 1.40 H new ATOM 0 HE2 LYS A 80 -0.681 12.749 9.620 1.00 2.03 H new ATOM 0 HE3 LYS A 80 -2.234 11.939 9.635 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -1.155 11.803 11.780 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 -1.309 10.250 11.109 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 0.197 11.036 11.095 1.00 2.41 H new ATOM 1210 N ILE A 81 1.559 6.918 7.780 1.00 0.76 N ATOM 1211 CA ILE A 81 1.581 5.463 7.713 1.00 0.81 C ATOM 1212 C ILE A 81 2.678 5.002 6.744 1.00 0.70 C ATOM 1213 O ILE A 81 3.053 3.843 6.724 1.00 0.84 O ATOM 1214 CB ILE A 81 0.219 4.865 7.277 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -0.932 5.463 8.093 1.00 1.08 C ATOM 1216 CG2 ILE A 81 0.236 3.348 7.432 1.00 1.07 C ATOM 1217 CD1 ILE A 81 -0.822 5.225 9.582 1.00 1.23 C ATOM 0 H ILE A 81 0.676 7.343 7.497 1.00 0.76 H new ATOM 0 HA ILE A 81 1.789 5.100 8.720 1.00 0.81 H new ATOM 0 HB ILE A 81 0.060 5.116 6.228 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -0.974 6.537 7.910 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -1.872 5.042 7.737 1.00 1.08 H new ATOM 0 HG21 ILE A 81 -0.726 2.940 7.123 1.00 1.07 H new ATOM 0 HG22 ILE A 81 1.026 2.927 6.809 1.00 1.07 H new ATOM 0 HG23 ILE A 81 0.421 3.091 8.475 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -1.674 5.679 10.087 1.00 1.23 H new ATOM 0 HD12 ILE A 81 -0.812 4.153 9.779 1.00 1.23 H new ATOM 0 HD13 ILE A 81 0.100 5.671 9.955 1.00 1.23 H new ATOM 1229 N LEU A 82 3.159 5.915 5.909 1.00 0.54 N ATOM 1230 CA LEU A 82 4.272 5.637 5.024 1.00 0.54 C ATOM 1231 C LEU A 82 5.511 5.286 5.835 1.00 0.59 C ATOM 1232 O LEU A 82 6.271 4.394 5.470 1.00 0.65 O ATOM 1233 CB LEU A 82 4.546 6.825 4.109 1.00 0.51 C ATOM 1234 CG LEU A 82 5.775 6.658 3.224 1.00 0.63 C ATOM 1235 CD1 LEU A 82 5.589 5.487 2.276 1.00 0.79 C ATOM 1236 CD2 LEU A 82 6.059 7.934 2.446 1.00 0.76 C ATOM 0 H LEU A 82 2.788 6.862 5.830 1.00 0.54 H new ATOM 0 HA LEU A 82 4.012 4.784 4.398 1.00 0.54 H new ATOM 0 HB2 LEU A 82 3.675 6.990 3.475 1.00 0.51 H new ATOM 0 HB3 LEU A 82 4.670 7.719 4.720 1.00 0.51 H new ATOM 0 HG LEU A 82 6.632 6.454 3.865 1.00 0.63 H new ATOM 0 HD11 LEU A 82 6.475 5.381 1.651 1.00 0.79 H new ATOM 0 HD12 LEU A 82 5.439 4.573 2.851 1.00 0.79 H new ATOM 0 HD13 LEU A 82 4.719 5.665 1.644 1.00 0.79 H new ATOM 0 HD21 LEU A 82 6.941 7.791 1.821 1.00 0.76 H new ATOM 0 HD22 LEU A 82 5.203 8.174 1.816 1.00 0.76 H new ATOM 0 HD23 LEU A 82 6.237 8.753 3.143 1.00 0.76 H new ATOM 1248 N ALA A 83 5.723 6.011 6.935 1.00 0.62 N ATOM 1249 CA ALA A 83 6.779 5.655 7.875 1.00 0.73 C ATOM 1250 C ALA A 83 6.550 4.233 8.377 1.00 0.74 C ATOM 1251 O ALA A 83 7.490 3.491 8.674 1.00 0.88 O ATOM 1252 CB ALA A 83 6.813 6.631 9.041 1.00 0.84 C ATOM 0 H ALA A 83 5.183 6.837 7.192 1.00 0.62 H new ATOM 0 HA ALA A 83 7.741 5.707 7.366 1.00 0.73 H new ATOM 0 HB1 ALA A 83 7.608 6.347 9.730 1.00 0.84 H new ATOM 0 HB2 ALA A 83 6.999 7.638 8.667 1.00 0.84 H new ATOM 0 HB3 ALA A 83 5.856 6.609 9.562 1.00 0.84 H new ATOM 1258 N GLU A 84 5.275 3.887 8.484 1.00 0.64 N ATOM 1259 CA GLU A 84 4.845 2.556 8.882 1.00 0.72 C ATOM 1260 C GLU A 84 5.047 1.533 7.766 1.00 0.72 C ATOM 1261 O GLU A 84 5.168 0.336 8.031 1.00 0.89 O ATOM 1262 CB GLU A 84 3.379 2.596 9.297 1.00 0.82 C ATOM 1263 CG GLU A 84 3.167 2.836 10.781 1.00 1.27 C ATOM 1264 CD GLU A 84 1.702 2.908 11.168 1.00 1.49 C ATOM 1265 OE1 GLU A 84 0.979 1.901 11.000 1.00 2.09 O ATOM 1266 OE2 GLU A 84 1.269 3.968 11.664 1.00 1.93 O ATOM 0 H GLU A 84 4.504 4.528 8.295 1.00 0.64 H new ATOM 0 HA GLU A 84 5.460 2.243 9.726 1.00 0.72 H new ATOM 0 HB2 GLU A 84 2.874 3.382 8.736 1.00 0.82 H new ATOM 0 HB3 GLU A 84 2.907 1.653 9.020 1.00 0.82 H new ATOM 0 HG2 GLU A 84 3.647 2.036 11.345 1.00 1.27 H new ATOM 0 HG3 GLU A 84 3.658 3.766 11.067 1.00 1.27 H new ATOM 1273 N TYR A 85 5.078 2.002 6.523 1.00 0.66 N ATOM 1274 CA TYR A 85 5.099 1.120 5.389 1.00 0.80 C ATOM 1275 C TYR A 85 6.496 0.639 5.060 1.00 1.09 C ATOM 1276 O TYR A 85 7.060 1.101 4.055 1.00 1.77 O ATOM 1277 CB TYR A 85 4.446 1.801 4.203 1.00 0.75 C ATOM 1278 CG TYR A 85 3.077 1.307 4.135 1.00 0.68 C ATOM 1279 CD1 TYR A 85 2.481 0.925 5.282 1.00 0.76 C ATOM 1280 CD2 TYR A 85 2.433 1.109 2.967 1.00 0.71 C ATOM 1281 CE1 TYR A 85 1.284 0.359 5.298 1.00 0.84 C ATOM 1282 CE2 TYR A 85 1.190 0.541 2.966 1.00 0.76 C ATOM 1283 CZ TYR A 85 0.618 0.155 4.142 1.00 0.80 C ATOM 1284 OH TYR A 85 -0.621 -0.430 4.161 1.00 0.96 O ATOM 1285 OXT TYR A 85 7.036 -0.190 5.830 1.00 1.53 O ATOM 0 H TYR A 85 5.089 2.994 6.287 1.00 0.66 H new ATOM 0 HA TYR A 85 4.527 0.227 5.641 1.00 0.80 H new ATOM 0 HB2 TYR A 85 4.461 2.884 4.323 1.00 0.75 H new ATOM 0 HB3 TYR A 85 4.985 1.575 3.283 1.00 0.75 H new ATOM 0 HD1 TYR A 85 2.996 1.086 6.218 1.00 0.76 H new ATOM 0 HD2 TYR A 85 2.898 1.398 2.036 1.00 0.71 H new ATOM 0 HE1 TYR A 85 0.841 0.061 6.236 1.00 0.84 H new ATOM 0 HE2 TYR A 85 0.662 0.398 2.035 1.00 0.76 H new ATOM 0 HH TYR A 85 -0.522 -1.405 4.175 1.00 0.96 H new