USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 486 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 30 SER OG : rot -96:sc= 0.52 USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= 0.447 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -160:sc= 0.0572 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= -11.7! C(o=-12!,f=-21!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= -0.421 K(o=-0.42,f=-4.2!) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 81:sc= 0.399 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -0.349 X(o=-0.35,f=-0.45) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 8 -8.897 7.048 -2.001 1.00 4.51 N ATOM 70 CA GLN A 8 -9.951 6.000 -2.132 1.00 5.30 C ATOM 71 C GLN A 8 -9.862 4.997 -0.966 1.00 5.47 C ATOM 72 O GLN A 8 -10.659 4.078 -0.881 1.00 6.21 O ATOM 73 CB GLN A 8 -9.755 5.258 -3.456 1.00 5.63 C ATOM 74 CG GLN A 8 -10.401 6.054 -4.592 1.00 6.22 C ATOM 75 CD GLN A 8 -9.966 5.468 -5.936 1.00 7.21 C ATOM 76 OE1 GLN A 8 -10.654 4.642 -6.504 1.00 7.78 O ATOM 77 NE2 GLN A 8 -8.842 5.859 -6.474 1.00 7.68 N ATOM 0 HA GLN A 8 -10.931 6.476 -2.109 1.00 5.30 H new ATOM 0 HB2 GLN A 8 -8.692 5.121 -3.654 1.00 5.63 H new ATOM 0 HB3 GLN A 8 -10.199 4.264 -3.397 1.00 5.63 H new ATOM 0 HG2 GLN A 8 -11.487 6.020 -4.503 1.00 6.22 H new ATOM 0 HG3 GLN A 8 -10.109 7.102 -4.528 1.00 6.22 H new ATOM 0 HE21 GLN A 8 -8.263 6.552 -5.999 1.00 7.68 H new ATOM 0 HE22 GLN A 8 -8.543 5.472 -7.369 1.00 7.68 H new ATOM 86 N CYS A 9 -8.908 5.155 -0.069 1.00 5.04 N ATOM 87 CA CYS A 9 -8.786 4.203 1.074 1.00 5.45 C ATOM 88 C CYS A 9 -8.515 4.964 2.374 1.00 5.99 C ATOM 89 O CYS A 9 -7.413 5.423 2.617 1.00 6.13 O ATOM 90 CB CYS A 9 -7.635 3.228 0.811 1.00 5.08 C ATOM 91 SG CYS A 9 -8.296 1.632 0.266 1.00 5.12 S ATOM 0 H CYS A 9 -8.214 5.902 -0.085 1.00 5.04 H new ATOM 0 HA CYS A 9 -9.722 3.653 1.171 1.00 5.45 H new ATOM 0 HB2 CYS A 9 -6.968 3.635 0.051 1.00 5.08 H new ATOM 0 HB3 CYS A 9 -7.043 3.097 1.717 1.00 5.08 H new ATOM 96 N ILE A 10 -9.507 5.072 3.226 1.00 6.61 N ATOM 97 CA ILE A 10 -9.304 5.768 4.536 1.00 7.44 C ATOM 98 C ILE A 10 -8.445 4.861 5.433 1.00 7.48 C ATOM 99 O ILE A 10 -7.671 5.329 6.248 1.00 8.16 O ATOM 100 CB ILE A 10 -10.664 6.030 5.205 1.00 8.38 C ATOM 101 CG1 ILE A 10 -11.486 6.995 4.340 1.00 8.63 C ATOM 102 CG2 ILE A 10 -10.451 6.653 6.590 1.00 9.31 C ATOM 103 CD1 ILE A 10 -12.972 6.866 4.689 1.00 9.47 C ATOM 0 H ILE A 10 -10.447 4.709 3.071 1.00 6.61 H new ATOM 0 HA ILE A 10 -8.805 6.725 4.381 1.00 7.44 H new ATOM 0 HB ILE A 10 -11.197 5.085 5.309 1.00 8.38 H new ATOM 0 HG12 ILE A 10 -11.152 8.020 4.504 1.00 8.63 H new ATOM 0 HG13 ILE A 10 -11.330 6.774 3.284 1.00 8.63 H new ATOM 0 HG21 ILE A 10 -11.418 6.836 7.059 1.00 9.31 H new ATOM 0 HG22 ILE A 10 -9.870 5.971 7.211 1.00 9.31 H new ATOM 0 HG23 ILE A 10 -9.913 7.596 6.486 1.00 9.31 H new ATOM 0 HD11 ILE A 10 -13.552 7.553 4.072 1.00 9.47 H new ATOM 0 HD12 ILE A 10 -13.302 5.844 4.502 1.00 9.47 H new ATOM 0 HD13 ILE A 10 -13.121 7.109 5.741 1.00 9.47 H new ATOM 115 N LYS A 11 -8.568 3.563 5.261 1.00 6.93 N ATOM 116 CA LYS A 11 -7.762 2.595 6.063 1.00 7.15 C ATOM 117 C LYS A 11 -6.909 1.775 5.090 1.00 6.42 C ATOM 118 O LYS A 11 -7.430 1.060 4.252 1.00 6.35 O ATOM 119 CB LYS A 11 -8.704 1.667 6.842 1.00 8.05 C ATOM 120 CG LYS A 11 -8.246 1.561 8.299 1.00 8.65 C ATOM 121 CD LYS A 11 -9.447 1.230 9.189 1.00 9.04 C ATOM 122 CE LYS A 11 -8.960 0.637 10.514 1.00 9.50 C ATOM 123 NZ LYS A 11 -8.885 -0.849 10.400 1.00 9.69 N ATOM 0 H LYS A 11 -9.203 3.132 4.589 1.00 6.93 H new ATOM 0 HA LYS A 11 -7.124 3.121 6.774 1.00 7.15 H new ATOM 0 HB2 LYS A 11 -9.723 2.051 6.799 1.00 8.05 H new ATOM 0 HB3 LYS A 11 -8.716 0.678 6.383 1.00 8.05 H new ATOM 0 HG2 LYS A 11 -7.484 0.788 8.396 1.00 8.65 H new ATOM 0 HG3 LYS A 11 -7.791 2.499 8.618 1.00 8.65 H new ATOM 0 HD2 LYS A 11 -10.032 2.130 9.376 1.00 9.04 H new ATOM 0 HD3 LYS A 11 -10.103 0.522 8.682 1.00 9.04 H new ATOM 0 HE2 LYS A 11 -7.980 1.042 10.767 1.00 9.50 H new ATOM 0 HE3 LYS A 11 -9.638 0.916 11.320 1.00 9.50 H new ATOM 0 HZ1 LYS A 11 -8.554 -1.250 11.301 1.00 9.69 H new ATOM 0 HZ2 LYS A 11 -9.828 -1.228 10.178 1.00 9.69 H new ATOM 0 HZ3 LYS A 11 -8.221 -1.106 9.642 1.00 9.69 H new ATOM 137 N THR A 12 -5.607 1.890 5.170 1.00 6.02 N ATOM 138 CA THR A 12 -4.729 1.135 4.222 1.00 5.35 C ATOM 139 C THR A 12 -4.337 -0.234 4.787 1.00 5.31 C ATOM 140 O THR A 12 -4.828 -0.666 5.814 1.00 5.80 O ATOM 141 CB THR A 12 -3.466 1.946 3.905 1.00 5.23 C ATOM 142 OG1 THR A 12 -3.264 2.959 4.886 1.00 5.90 O ATOM 143 CG2 THR A 12 -3.613 2.575 2.520 1.00 5.32 C ATOM 0 H THR A 12 -5.115 2.472 5.848 1.00 6.02 H new ATOM 0 HA THR A 12 -5.296 0.974 3.305 1.00 5.35 H new ATOM 0 HB THR A 12 -2.600 1.284 3.917 1.00 5.23 H new ATOM 0 HG1 THR A 12 -2.672 3.651 4.525 1.00 5.90 H new ATOM 0 HG21 THR A 12 -2.719 3.154 2.286 1.00 5.32 H new ATOM 0 HG22 THR A 12 -3.742 1.789 1.775 1.00 5.32 H new ATOM 0 HG23 THR A 12 -4.483 3.231 2.509 1.00 5.32 H new ATOM 151 N TYR A 13 -3.470 -0.925 4.088 1.00 4.96 N ATOM 152 CA TYR A 13 -3.037 -2.283 4.517 1.00 5.03 C ATOM 153 C TYR A 13 -1.795 -2.192 5.409 1.00 5.08 C ATOM 154 O TYR A 13 -0.769 -1.670 5.009 1.00 4.67 O ATOM 155 CB TYR A 13 -2.702 -3.103 3.265 1.00 4.85 C ATOM 156 CG TYR A 13 -2.786 -4.583 3.540 1.00 5.22 C ATOM 157 CD1 TYR A 13 -3.608 -5.075 4.559 1.00 5.34 C ATOM 158 CD2 TYR A 13 -2.028 -5.462 2.762 1.00 5.75 C ATOM 159 CE1 TYR A 13 -3.670 -6.452 4.801 1.00 5.79 C ATOM 160 CE2 TYR A 13 -2.090 -6.840 3.001 1.00 6.30 C ATOM 161 CZ TYR A 13 -2.911 -7.337 4.021 1.00 6.23 C ATOM 162 OH TYR A 13 -2.971 -8.695 4.260 1.00 6.84 O ATOM 0 H TYR A 13 -3.039 -0.596 3.224 1.00 4.96 H new ATOM 0 HA TYR A 13 -3.838 -2.757 5.084 1.00 5.03 H new ATOM 0 HB2 TYR A 13 -3.390 -2.841 2.461 1.00 4.85 H new ATOM 0 HB3 TYR A 13 -1.699 -2.851 2.921 1.00 4.85 H new ATOM 0 HD1 TYR A 13 -4.194 -4.394 5.158 1.00 5.34 H new ATOM 0 HD2 TYR A 13 -1.394 -5.078 1.976 1.00 5.75 H new ATOM 0 HE1 TYR A 13 -4.303 -6.834 5.589 1.00 5.79 H new ATOM 0 HE2 TYR A 13 -1.505 -7.520 2.399 1.00 6.30 H new ATOM 0 HH TYR A 13 -2.385 -9.164 3.630 1.00 6.84 H new ATOM 172 N SER A 14 -1.879 -2.718 6.605 1.00 5.82 N ATOM 173 CA SER A 14 -0.703 -2.696 7.526 1.00 6.06 C ATOM 174 C SER A 14 0.016 -4.048 7.454 1.00 6.51 C ATOM 175 O SER A 14 1.221 -4.120 7.609 1.00 6.88 O ATOM 176 CB SER A 14 -1.168 -2.431 8.960 1.00 6.42 C ATOM 177 OG SER A 14 -1.696 -1.112 9.047 1.00 6.80 O ATOM 0 H SER A 14 -2.715 -3.163 6.984 1.00 5.82 H new ATOM 0 HA SER A 14 -0.020 -1.901 7.226 1.00 6.06 H new ATOM 0 HB2 SER A 14 -1.927 -3.159 9.249 1.00 6.42 H new ATOM 0 HB3 SER A 14 -0.334 -2.548 9.652 1.00 6.42 H new ATOM 0 HG SER A 14 -1.996 -0.940 9.964 1.00 6.80 H new ATOM 183 N LYS A 15 -0.708 -5.118 7.201 1.00 6.59 N ATOM 184 CA LYS A 15 -0.053 -6.454 7.100 1.00 7.06 C ATOM 185 C LYS A 15 0.625 -6.555 5.729 1.00 6.32 C ATOM 186 O LYS A 15 0.079 -6.106 4.741 1.00 6.13 O ATOM 187 CB LYS A 15 -1.066 -7.599 7.234 1.00 7.75 C ATOM 188 CG LYS A 15 -2.285 -7.185 8.077 1.00 8.64 C ATOM 189 CD LYS A 15 -1.843 -6.885 9.514 1.00 9.43 C ATOM 190 CE LYS A 15 -1.525 -8.197 10.241 1.00 10.20 C ATOM 191 NZ LYS A 15 -2.713 -8.636 11.028 1.00 10.59 N ATOM 0 H LYS A 15 -1.718 -5.118 7.062 1.00 6.59 H new ATOM 0 HA LYS A 15 0.668 -6.546 7.912 1.00 7.06 H new ATOM 0 HB2 LYS A 15 -1.397 -7.909 6.243 1.00 7.75 H new ATOM 0 HB3 LYS A 15 -0.582 -8.461 7.693 1.00 7.75 H new ATOM 0 HG2 LYS A 15 -2.759 -6.305 7.641 1.00 8.64 H new ATOM 0 HG3 LYS A 15 -3.029 -7.982 8.074 1.00 8.64 H new ATOM 0 HD2 LYS A 15 -0.965 -6.239 9.507 1.00 9.43 H new ATOM 0 HD3 LYS A 15 -2.630 -6.347 10.042 1.00 9.43 H new ATOM 0 HE2 LYS A 15 -1.250 -8.966 9.520 1.00 10.20 H new ATOM 0 HE3 LYS A 15 -0.669 -8.060 10.902 1.00 10.20 H new ATOM 0 HZ1 LYS A 15 -2.494 -9.526 11.520 1.00 10.59 H new ATOM 0 HZ2 LYS A 15 -2.956 -7.905 11.727 1.00 10.59 H new ATOM 0 HZ3 LYS A 15 -3.519 -8.784 10.387 1.00 10.59 H new ATOM 205 N PRO A 16 1.804 -7.118 5.714 1.00 6.02 N ATOM 206 CA PRO A 16 2.605 -7.268 4.487 1.00 5.35 C ATOM 207 C PRO A 16 2.194 -8.516 3.694 1.00 5.50 C ATOM 208 O PRO A 16 1.571 -9.422 4.219 1.00 6.37 O ATOM 209 CB PRO A 16 4.030 -7.403 5.023 1.00 5.39 C ATOM 210 CG PRO A 16 3.909 -7.904 6.485 1.00 6.26 C ATOM 211 CD PRO A 16 2.453 -7.654 6.921 1.00 6.51 C ATOM 0 HA PRO A 16 2.479 -6.437 3.793 1.00 5.35 H new ATOM 0 HB2 PRO A 16 4.606 -8.105 4.420 1.00 5.39 H new ATOM 0 HB3 PRO A 16 4.551 -6.446 4.983 1.00 5.39 H new ATOM 0 HG2 PRO A 16 4.156 -8.963 6.553 1.00 6.26 H new ATOM 0 HG3 PRO A 16 4.604 -7.372 7.135 1.00 6.26 H new ATOM 0 HD2 PRO A 16 1.974 -8.574 7.256 1.00 6.51 H new ATOM 0 HD3 PRO A 16 2.401 -6.947 7.749 1.00 6.51 H new ATOM 219 N PHE A 17 2.551 -8.565 2.431 1.00 4.76 N ATOM 220 CA PHE A 17 2.201 -9.752 1.584 1.00 4.96 C ATOM 221 C PHE A 17 3.057 -9.756 0.303 1.00 4.78 C ATOM 222 O PHE A 17 3.583 -8.737 -0.108 1.00 4.77 O ATOM 223 CB PHE A 17 0.695 -9.739 1.245 1.00 4.69 C ATOM 224 CG PHE A 17 0.367 -8.702 0.187 1.00 3.72 C ATOM 225 CD1 PHE A 17 0.498 -7.335 0.468 1.00 3.29 C ATOM 226 CD2 PHE A 17 -0.082 -9.115 -1.075 1.00 3.74 C ATOM 227 CE1 PHE A 17 0.181 -6.387 -0.512 1.00 2.59 C ATOM 228 CE2 PHE A 17 -0.397 -8.165 -2.053 1.00 3.14 C ATOM 229 CZ PHE A 17 -0.265 -6.801 -1.771 1.00 2.38 C ATOM 0 H PHE A 17 3.071 -7.832 1.949 1.00 4.76 H new ATOM 0 HA PHE A 17 2.415 -10.665 2.141 1.00 4.96 H new ATOM 0 HB2 PHE A 17 0.392 -10.726 0.894 1.00 4.69 H new ATOM 0 HB3 PHE A 17 0.120 -9.532 2.148 1.00 4.69 H new ATOM 0 HD1 PHE A 17 0.843 -7.013 1.440 1.00 3.29 H new ATOM 0 HD2 PHE A 17 -0.185 -10.168 -1.293 1.00 3.74 H new ATOM 0 HE1 PHE A 17 0.281 -5.334 -0.295 1.00 2.59 H new ATOM 0 HE2 PHE A 17 -0.742 -8.485 -3.025 1.00 3.14 H new ATOM 0 HZ PHE A 17 -0.508 -6.068 -2.526 1.00 2.38 H new ATOM 239 N HIS A 18 3.209 -10.907 -0.313 1.00 4.92 N ATOM 240 CA HIS A 18 4.042 -11.019 -1.553 1.00 5.06 C ATOM 241 C HIS A 18 3.369 -10.245 -2.722 1.00 4.32 C ATOM 242 O HIS A 18 2.158 -10.234 -2.839 1.00 4.10 O ATOM 243 CB HIS A 18 4.237 -12.510 -1.843 1.00 5.95 C ATOM 244 CG HIS A 18 4.733 -12.707 -3.228 1.00 6.25 C ATOM 245 ND1 HIS A 18 6.077 -12.797 -3.550 1.00 6.36 N ATOM 246 CD2 HIS A 18 4.056 -12.826 -4.387 1.00 6.72 C ATOM 247 CE1 HIS A 18 6.148 -12.963 -4.882 1.00 6.81 C ATOM 248 NE2 HIS A 18 4.943 -12.995 -5.432 1.00 7.07 N ATOM 0 H HIS A 18 2.786 -11.782 -0.005 1.00 4.92 H new ATOM 0 HA HIS A 18 5.023 -10.562 -1.424 1.00 5.06 H new ATOM 0 HB2 HIS A 18 4.945 -12.936 -1.132 1.00 5.95 H new ATOM 0 HB3 HIS A 18 3.294 -13.040 -1.709 1.00 5.95 H new ATOM 0 HD1 HIS A 18 6.862 -12.747 -2.901 1.00 6.36 H new ATOM 0 HD2 HIS A 18 2.981 -12.794 -4.484 1.00 6.72 H new ATOM 0 HE1 HIS A 18 7.071 -13.058 -5.434 1.00 6.81 H new ATOM 256 N PRO A 19 4.194 -9.560 -3.510 1.00 4.16 N ATOM 257 CA PRO A 19 3.736 -8.689 -4.630 1.00 3.77 C ATOM 258 C PRO A 19 3.294 -9.430 -5.899 1.00 4.27 C ATOM 259 O PRO A 19 2.309 -9.054 -6.503 1.00 4.32 O ATOM 260 CB PRO A 19 4.963 -7.834 -4.945 1.00 3.96 C ATOM 261 CG PRO A 19 6.189 -8.618 -4.424 1.00 4.62 C ATOM 262 CD PRO A 19 5.667 -9.593 -3.355 1.00 4.65 C ATOM 0 HA PRO A 19 2.846 -8.139 -4.325 1.00 3.77 H new ATOM 0 HB2 PRO A 19 5.045 -7.653 -6.017 1.00 3.96 H new ATOM 0 HB3 PRO A 19 4.891 -6.860 -4.462 1.00 3.96 H new ATOM 0 HG2 PRO A 19 6.677 -9.158 -5.236 1.00 4.62 H new ATOM 0 HG3 PRO A 19 6.931 -7.940 -4.001 1.00 4.62 H new ATOM 0 HD2 PRO A 19 6.060 -10.598 -3.509 1.00 4.65 H new ATOM 0 HD3 PRO A 19 5.968 -9.283 -2.354 1.00 4.65 H new ATOM 270 N LYS A 20 4.025 -10.424 -6.349 1.00 4.91 N ATOM 271 CA LYS A 20 3.634 -11.123 -7.626 1.00 5.52 C ATOM 272 C LYS A 20 2.152 -11.548 -7.599 1.00 5.00 C ATOM 273 O LYS A 20 1.528 -11.667 -8.637 1.00 5.39 O ATOM 274 CB LYS A 20 4.518 -12.336 -7.883 1.00 6.44 C ATOM 275 CG LYS A 20 4.612 -12.598 -9.387 1.00 7.16 C ATOM 276 CD LYS A 20 3.688 -13.759 -9.765 1.00 7.91 C ATOM 277 CE LYS A 20 4.483 -15.068 -9.762 1.00 8.41 C ATOM 278 NZ LYS A 20 3.551 -16.219 -9.583 1.00 8.95 N ATOM 0 H LYS A 20 4.866 -10.781 -5.897 1.00 4.91 H new ATOM 0 HA LYS A 20 3.776 -10.412 -8.440 1.00 5.52 H new ATOM 0 HB2 LYS A 20 5.513 -12.166 -7.471 1.00 6.44 H new ATOM 0 HB3 LYS A 20 4.108 -13.210 -7.377 1.00 6.44 H new ATOM 0 HG2 LYS A 20 4.332 -11.702 -9.941 1.00 7.16 H new ATOM 0 HG3 LYS A 20 5.640 -12.834 -9.662 1.00 7.16 H new ATOM 0 HD2 LYS A 20 2.860 -13.823 -9.059 1.00 7.91 H new ATOM 0 HD3 LYS A 20 3.255 -13.587 -10.750 1.00 7.91 H new ATOM 0 HE2 LYS A 20 5.032 -15.174 -10.698 1.00 8.41 H new ATOM 0 HE3 LYS A 20 5.220 -15.056 -8.959 1.00 8.41 H new ATOM 0 HZ1 LYS A 20 4.092 -17.107 -9.581 1.00 8.95 H new ATOM 0 HZ2 LYS A 20 3.046 -16.119 -8.679 1.00 8.95 H new ATOM 0 HZ3 LYS A 20 2.864 -16.234 -10.364 1.00 8.95 H new ATOM 292 N PHE A 21 1.572 -11.738 -6.429 1.00 4.37 N ATOM 293 CA PHE A 21 0.125 -12.107 -6.353 1.00 4.15 C ATOM 294 C PHE A 21 -0.695 -10.985 -7.002 1.00 3.56 C ATOM 295 O PHE A 21 -1.666 -11.223 -7.693 1.00 3.88 O ATOM 296 CB PHE A 21 -0.303 -12.238 -4.894 1.00 4.02 C ATOM 297 CG PHE A 21 0.497 -13.300 -4.163 1.00 4.64 C ATOM 298 CD1 PHE A 21 1.086 -14.366 -4.858 1.00 5.12 C ATOM 299 CD2 PHE A 21 0.639 -13.213 -2.771 1.00 5.11 C ATOM 300 CE1 PHE A 21 1.814 -15.338 -4.161 1.00 5.85 C ATOM 301 CE2 PHE A 21 1.366 -14.185 -2.077 1.00 5.85 C ATOM 302 CZ PHE A 21 1.954 -15.247 -2.771 1.00 6.13 C ATOM 0 H PHE A 21 2.043 -11.652 -5.528 1.00 4.37 H new ATOM 0 HA PHE A 21 -0.037 -13.055 -6.865 1.00 4.15 H new ATOM 0 HB2 PHE A 21 -0.178 -11.279 -4.391 1.00 4.02 H new ATOM 0 HB3 PHE A 21 -1.363 -12.486 -4.848 1.00 4.02 H new ATOM 0 HD1 PHE A 21 0.978 -14.437 -5.930 1.00 5.12 H new ATOM 0 HD2 PHE A 21 0.186 -12.393 -2.233 1.00 5.11 H new ATOM 0 HE1 PHE A 21 2.268 -16.159 -4.696 1.00 5.85 H new ATOM 0 HE2 PHE A 21 1.473 -14.116 -1.005 1.00 5.85 H new ATOM 0 HZ PHE A 21 2.516 -15.997 -2.235 1.00 6.13 H new ATOM 312 N ILE A 22 -0.284 -9.759 -6.771 1.00 2.94 N ATOM 313 CA ILE A 22 -0.986 -8.572 -7.344 1.00 2.62 C ATOM 314 C ILE A 22 -0.895 -8.594 -8.872 1.00 3.41 C ATOM 315 O ILE A 22 0.179 -8.677 -9.441 1.00 4.13 O ATOM 316 CB ILE A 22 -0.315 -7.295 -6.820 1.00 2.18 C ATOM 317 CG1 ILE A 22 -0.392 -7.257 -5.289 1.00 2.00 C ATOM 318 CG2 ILE A 22 -1.026 -6.071 -7.390 1.00 2.53 C ATOM 319 CD1 ILE A 22 0.868 -6.592 -4.728 1.00 2.47 C ATOM 0 H ILE A 22 0.527 -9.530 -6.196 1.00 2.94 H new ATOM 0 HA ILE A 22 -2.035 -8.597 -7.048 1.00 2.62 H new ATOM 0 HB ILE A 22 0.730 -7.289 -7.131 1.00 2.18 H new ATOM 0 HG12 ILE A 22 -1.278 -6.706 -4.973 1.00 2.00 H new ATOM 0 HG13 ILE A 22 -0.488 -8.268 -4.894 1.00 2.00 H new ATOM 0 HG21 ILE A 22 -0.548 -5.166 -7.016 1.00 2.53 H new ATOM 0 HG22 ILE A 22 -0.967 -6.090 -8.478 1.00 2.53 H new ATOM 0 HG23 ILE A 22 -2.072 -6.082 -7.083 1.00 2.53 H new ATOM 0 HD11 ILE A 22 0.812 -6.566 -3.640 1.00 2.47 H new ATOM 0 HD12 ILE A 22 1.746 -7.161 -5.032 1.00 2.47 H new ATOM 0 HD13 ILE A 22 0.944 -5.575 -5.112 1.00 2.47 H new ATOM 331 N LYS A 23 -2.019 -8.496 -9.532 1.00 3.62 N ATOM 332 CA LYS A 23 -2.023 -8.481 -11.024 1.00 4.61 C ATOM 333 C LYS A 23 -1.948 -7.026 -11.511 1.00 5.00 C ATOM 334 O LYS A 23 -1.526 -6.761 -12.623 1.00 5.88 O ATOM 335 CB LYS A 23 -3.314 -9.129 -11.538 1.00 5.10 C ATOM 336 CG LYS A 23 -3.102 -9.646 -12.965 1.00 5.85 C ATOM 337 CD LYS A 23 -4.461 -9.903 -13.623 1.00 6.35 C ATOM 338 CE LYS A 23 -4.326 -9.798 -15.145 1.00 6.93 C ATOM 339 NZ LYS A 23 -4.494 -8.377 -15.566 1.00 7.72 N ATOM 0 H LYS A 23 -2.940 -8.425 -9.099 1.00 3.62 H new ATOM 0 HA LYS A 23 -1.166 -9.039 -11.401 1.00 4.61 H new ATOM 0 HB2 LYS A 23 -3.605 -9.950 -10.883 1.00 5.10 H new ATOM 0 HB3 LYS A 23 -4.128 -8.404 -11.521 1.00 5.10 H new ATOM 0 HG2 LYS A 23 -2.536 -8.918 -13.547 1.00 5.85 H new ATOM 0 HG3 LYS A 23 -2.515 -10.564 -12.947 1.00 5.85 H new ATOM 0 HD2 LYS A 23 -4.828 -10.892 -13.348 1.00 6.35 H new ATOM 0 HD3 LYS A 23 -5.193 -9.180 -13.262 1.00 6.35 H new ATOM 0 HE2 LYS A 23 -3.350 -10.168 -15.460 1.00 6.93 H new ATOM 0 HE3 LYS A 23 -5.076 -10.423 -15.631 1.00 6.93 H new ATOM 0 HZ1 LYS A 23 -4.402 -8.308 -16.600 1.00 7.72 H new ATOM 0 HZ2 LYS A 23 -5.435 -8.039 -15.279 1.00 7.72 H new ATOM 0 HZ3 LYS A 23 -3.763 -7.792 -15.114 1.00 7.72 H new ATOM 353 N GLU A 24 -2.351 -6.080 -10.685 1.00 4.51 N ATOM 354 CA GLU A 24 -2.305 -4.641 -11.092 1.00 5.13 C ATOM 355 C GLU A 24 -1.925 -3.777 -9.876 1.00 4.55 C ATOM 356 O GLU A 24 -2.744 -3.525 -9.013 1.00 4.65 O ATOM 357 CB GLU A 24 -3.681 -4.210 -11.614 1.00 5.78 C ATOM 358 CG GLU A 24 -3.836 -4.641 -13.075 1.00 6.35 C ATOM 359 CD GLU A 24 -5.307 -4.553 -13.486 1.00 7.36 C ATOM 360 OE1 GLU A 24 -6.038 -5.491 -13.209 1.00 7.92 O ATOM 361 OE2 GLU A 24 -5.680 -3.549 -14.071 1.00 7.77 O ATOM 0 H GLU A 24 -2.710 -6.249 -9.745 1.00 4.51 H new ATOM 0 HA GLU A 24 -1.562 -4.511 -11.879 1.00 5.13 H new ATOM 0 HB2 GLU A 24 -4.468 -4.658 -11.007 1.00 5.78 H new ATOM 0 HB3 GLU A 24 -3.790 -3.129 -11.530 1.00 5.78 H new ATOM 0 HG2 GLU A 24 -3.230 -4.003 -13.718 1.00 6.35 H new ATOM 0 HG3 GLU A 24 -3.473 -5.661 -13.204 1.00 6.35 H new ATOM 390 N ARG A 26 -1.099 -0.201 -8.675 1.00 4.14 N ATOM 391 CA ARG A 26 -1.004 1.232 -9.060 1.00 4.79 C ATOM 392 C ARG A 26 -1.038 2.114 -7.805 1.00 4.70 C ATOM 393 O ARG A 26 -1.894 1.966 -6.956 1.00 4.97 O ATOM 394 CB ARG A 26 -2.165 1.610 -9.992 1.00 5.59 C ATOM 395 CG ARG A 26 -3.491 1.089 -9.426 1.00 5.99 C ATOM 396 CD ARG A 26 -4.614 2.070 -9.768 1.00 6.35 C ATOM 397 NE ARG A 26 -5.213 1.702 -11.083 1.00 7.16 N ATOM 398 CZ ARG A 26 -5.338 2.604 -12.020 1.00 7.92 C ATOM 399 NH1 ARG A 26 -4.357 2.814 -12.860 1.00 8.32 N ATOM 400 NH2 ARG A 26 -6.444 3.295 -12.118 1.00 8.52 N ATOM 0 HA ARG A 26 -0.063 1.392 -9.586 1.00 4.79 H new ATOM 0 HB2 ARG A 26 -2.211 2.693 -10.107 1.00 5.59 H new ATOM 0 HB3 ARG A 26 -1.995 1.191 -10.984 1.00 5.59 H new ATOM 0 HG2 ARG A 26 -3.714 0.106 -9.841 1.00 5.99 H new ATOM 0 HG3 ARG A 26 -3.415 0.969 -8.345 1.00 5.99 H new ATOM 0 HD2 ARG A 26 -5.378 2.050 -8.990 1.00 6.35 H new ATOM 0 HD3 ARG A 26 -4.224 3.087 -9.806 1.00 6.35 H new ATOM 0 HE ARG A 26 -5.525 0.746 -11.251 1.00 7.16 H new ATOM 0 HH11 ARG A 26 -3.495 2.274 -12.783 1.00 8.32 H new ATOM 0 HH12 ARG A 26 -4.454 3.518 -13.592 1.00 8.32 H new ATOM 0 HH21 ARG A 26 -7.208 3.130 -11.463 1.00 8.52 H new ATOM 0 HH22 ARG A 26 -6.542 3.999 -12.849 1.00 8.52 H new ATOM 414 N VAL A 27 -0.112 3.032 -7.685 1.00 4.69 N ATOM 415 CA VAL A 27 -0.082 3.927 -6.492 1.00 4.83 C ATOM 416 C VAL A 27 -0.596 5.320 -6.881 1.00 4.79 C ATOM 417 O VAL A 27 -0.457 5.746 -8.014 1.00 5.45 O ATOM 418 CB VAL A 27 1.357 4.037 -5.971 1.00 5.66 C ATOM 419 CG1 VAL A 27 1.783 2.704 -5.350 1.00 6.10 C ATOM 420 CG2 VAL A 27 2.315 4.388 -7.116 1.00 6.04 C ATOM 0 H VAL A 27 0.628 3.199 -8.367 1.00 4.69 H new ATOM 0 HA VAL A 27 -0.720 3.512 -5.711 1.00 4.83 H new ATOM 0 HB VAL A 27 1.396 4.825 -5.219 1.00 5.66 H new ATOM 0 HG11 VAL A 27 2.805 2.785 -4.981 1.00 6.10 H new ATOM 0 HG12 VAL A 27 1.117 2.459 -4.523 1.00 6.10 H new ATOM 0 HG13 VAL A 27 1.730 1.918 -6.104 1.00 6.10 H new ATOM 0 HG21 VAL A 27 3.332 4.462 -6.730 1.00 6.04 H new ATOM 0 HG22 VAL A 27 2.272 3.610 -7.878 1.00 6.04 H new ATOM 0 HG23 VAL A 27 2.023 5.342 -7.555 1.00 6.04 H new ATOM 430 N ILE A 28 -1.182 6.037 -5.948 1.00 4.28 N ATOM 431 CA ILE A 28 -1.695 7.405 -6.265 1.00 4.40 C ATOM 432 C ILE A 28 -0.783 8.445 -5.611 1.00 4.70 C ATOM 433 O ILE A 28 -0.478 8.361 -4.435 1.00 5.01 O ATOM 434 CB ILE A 28 -3.128 7.562 -5.733 1.00 4.45 C ATOM 435 CG1 ILE A 28 -4.058 6.604 -6.490 1.00 4.94 C ATOM 436 CG2 ILE A 28 -3.602 9.006 -5.945 1.00 4.49 C ATOM 437 CD1 ILE A 28 -5.468 6.677 -5.896 1.00 5.05 C ATOM 0 H ILE A 28 -1.325 5.733 -4.985 1.00 4.28 H new ATOM 0 HA ILE A 28 -1.702 7.551 -7.345 1.00 4.40 H new ATOM 0 HB ILE A 28 -3.147 7.328 -4.669 1.00 4.45 H new ATOM 0 HG12 ILE A 28 -4.084 6.867 -7.547 1.00 4.94 H new ATOM 0 HG13 ILE A 28 -3.678 5.585 -6.424 1.00 4.94 H new ATOM 0 HG21 ILE A 28 -4.619 9.114 -5.567 1.00 4.49 H new ATOM 0 HG22 ILE A 28 -2.941 9.688 -5.410 1.00 4.49 H new ATOM 0 HG23 ILE A 28 -3.584 9.243 -7.009 1.00 4.49 H new ATOM 0 HD11 ILE A 28 -6.126 5.996 -6.436 1.00 5.05 H new ATOM 0 HD12 ILE A 28 -5.435 6.393 -4.844 1.00 5.05 H new ATOM 0 HD13 ILE A 28 -5.848 7.695 -5.985 1.00 5.05 H new ATOM 449 N GLU A 29 -0.347 9.423 -6.367 1.00 5.08 N ATOM 450 CA GLU A 29 0.549 10.477 -5.804 1.00 5.75 C ATOM 451 C GLU A 29 -0.239 11.371 -4.836 1.00 5.30 C ATOM 452 O GLU A 29 -1.418 11.174 -4.608 1.00 4.95 O ATOM 453 CB GLU A 29 1.104 11.328 -6.948 1.00 6.63 C ATOM 454 CG GLU A 29 2.329 10.637 -7.555 1.00 7.40 C ATOM 455 CD GLU A 29 3.229 11.682 -8.221 1.00 8.35 C ATOM 456 OE1 GLU A 29 3.004 11.974 -9.385 1.00 8.53 O ATOM 457 OE2 GLU A 29 4.127 12.172 -7.557 1.00 9.09 O ATOM 0 H GLU A 29 -0.575 9.536 -7.355 1.00 5.08 H new ATOM 0 HA GLU A 29 1.369 10.004 -5.264 1.00 5.75 H new ATOM 0 HB2 GLU A 29 0.340 11.472 -7.712 1.00 6.63 H new ATOM 0 HB3 GLU A 29 1.377 12.317 -6.580 1.00 6.63 H new ATOM 0 HG2 GLU A 29 2.882 10.107 -6.779 1.00 7.40 H new ATOM 0 HG3 GLU A 29 2.014 9.893 -8.287 1.00 7.40 H new ATOM 464 N SER A 30 0.410 12.356 -4.266 1.00 5.67 N ATOM 465 CA SER A 30 -0.287 13.268 -3.312 1.00 5.68 C ATOM 466 C SER A 30 -0.597 14.603 -4.000 1.00 6.20 C ATOM 467 O SER A 30 -0.008 14.949 -5.007 1.00 6.77 O ATOM 468 CB SER A 30 0.600 13.518 -2.089 1.00 6.35 C ATOM 469 OG SER A 30 1.972 13.436 -2.462 1.00 7.18 O ATOM 0 H SER A 30 1.396 12.567 -4.422 1.00 5.67 H new ATOM 0 HA SER A 30 -1.219 12.801 -2.993 1.00 5.68 H new ATOM 0 HB2 SER A 30 0.386 14.501 -1.668 1.00 6.35 H new ATOM 0 HB3 SER A 30 0.380 12.785 -1.313 1.00 6.35 H new ATOM 0 HG SER A 30 2.310 12.537 -2.269 1.00 7.18 H new ATOM 475 N GLY A 31 -1.521 15.349 -3.453 1.00 6.36 N ATOM 476 CA GLY A 31 -1.896 16.666 -4.051 1.00 7.19 C ATOM 477 C GLY A 31 -2.986 17.313 -3.184 1.00 7.66 C ATOM 478 O GLY A 31 -3.063 17.046 -1.999 1.00 7.75 O ATOM 0 H GLY A 31 -2.037 15.100 -2.609 1.00 6.36 H new ATOM 0 HA2 GLY A 31 -1.023 17.317 -4.107 1.00 7.19 H new ATOM 0 HA3 GLY A 31 -2.257 16.528 -5.070 1.00 7.19 H new ATOM 482 N PRO A 32 -3.823 18.118 -3.802 1.00 8.17 N ATOM 483 CA PRO A 32 -4.945 18.775 -3.101 1.00 8.85 C ATOM 484 C PRO A 32 -6.028 17.724 -2.815 1.00 8.11 C ATOM 485 O PRO A 32 -6.682 17.746 -1.790 1.00 8.52 O ATOM 486 CB PRO A 32 -5.420 19.841 -4.094 1.00 9.69 C ATOM 487 CG PRO A 32 -4.931 19.386 -5.489 1.00 9.20 C ATOM 488 CD PRO A 32 -3.739 18.440 -5.245 1.00 8.39 C ATOM 0 HA PRO A 32 -4.683 19.219 -2.141 1.00 8.85 H new ATOM 0 HB2 PRO A 32 -6.506 19.934 -4.074 1.00 9.69 H new ATOM 0 HB3 PRO A 32 -5.012 20.819 -3.839 1.00 9.69 H new ATOM 0 HG2 PRO A 32 -5.727 18.876 -6.032 1.00 9.20 H new ATOM 0 HG3 PRO A 32 -4.630 20.242 -6.093 1.00 9.20 H new ATOM 0 HD2 PRO A 32 -3.811 17.542 -5.859 1.00 8.39 H new ATOM 0 HD3 PRO A 32 -2.792 18.920 -5.492 1.00 8.39 H new ATOM 496 N HIS A 33 -6.179 16.783 -3.719 1.00 7.21 N ATOM 497 CA HIS A 33 -7.167 15.674 -3.546 1.00 6.64 C ATOM 498 C HIS A 33 -6.815 14.871 -2.277 1.00 5.94 C ATOM 499 O HIS A 33 -7.684 14.438 -1.544 1.00 6.05 O ATOM 500 CB HIS A 33 -7.106 14.753 -4.784 1.00 6.27 C ATOM 501 CG HIS A 33 -5.702 14.214 -4.961 1.00 5.79 C ATOM 502 ND1 HIS A 33 -4.699 14.951 -5.576 1.00 6.54 N ATOM 503 CD2 HIS A 33 -5.110 13.037 -4.570 1.00 4.91 C ATOM 504 CE1 HIS A 33 -3.569 14.224 -5.528 1.00 6.20 C ATOM 505 NE2 HIS A 33 -3.765 13.047 -4.928 1.00 5.23 N ATOM 0 H HIS A 33 -5.646 16.739 -4.587 1.00 7.21 H new ATOM 0 HA HIS A 33 -8.173 16.081 -3.443 1.00 6.64 H new ATOM 0 HB2 HIS A 33 -7.809 13.928 -4.669 1.00 6.27 H new ATOM 0 HB3 HIS A 33 -7.407 15.306 -5.674 1.00 6.27 H new ATOM 0 HD2 HIS A 33 -5.612 12.227 -4.062 1.00 4.91 H new ATOM 0 HE1 HIS A 33 -2.620 14.551 -5.926 1.00 6.20 H new ATOM 0 HE2 HIS A 33 -3.076 12.312 -4.767 1.00 5.23 H new ATOM 513 N CYS A 34 -5.540 14.692 -2.015 1.00 5.51 N ATOM 514 CA CYS A 34 -5.092 13.947 -0.806 1.00 5.12 C ATOM 515 C CYS A 34 -3.605 14.234 -0.574 1.00 5.54 C ATOM 516 O CYS A 34 -2.762 13.850 -1.365 1.00 5.84 O ATOM 517 CB CYS A 34 -5.301 12.437 -0.992 1.00 4.12 C ATOM 518 SG CYS A 34 -5.823 11.712 0.582 1.00 4.37 S ATOM 0 H CYS A 34 -4.782 15.040 -2.603 1.00 5.51 H new ATOM 0 HA CYS A 34 -5.679 14.272 0.053 1.00 5.12 H new ATOM 0 HB2 CYS A 34 -6.054 12.253 -1.758 1.00 4.12 H new ATOM 0 HB3 CYS A 34 -4.378 11.969 -1.334 1.00 4.12 H new ATOM 0 HG CYS A 34 -6.004 10.433 0.432 1.00 4.37 H new ATOM 523 N ALA A 35 -3.281 14.917 0.497 1.00 5.90 N ATOM 524 CA ALA A 35 -1.848 15.246 0.785 1.00 6.66 C ATOM 525 C ALA A 35 -1.047 13.970 1.086 1.00 6.33 C ATOM 526 O ALA A 35 0.155 13.934 0.898 1.00 6.77 O ATOM 527 CB ALA A 35 -1.776 16.183 1.993 1.00 7.59 C ATOM 0 H ALA A 35 -3.949 15.262 1.187 1.00 5.90 H new ATOM 0 HA ALA A 35 -1.419 15.730 -0.092 1.00 6.66 H new ATOM 0 HB1 ALA A 35 -0.734 16.424 2.205 1.00 7.59 H new ATOM 0 HB2 ALA A 35 -2.324 17.100 1.775 1.00 7.59 H new ATOM 0 HB3 ALA A 35 -2.219 15.693 2.860 1.00 7.59 H new ATOM 533 N ASN A 36 -1.695 12.931 1.558 1.00 5.85 N ATOM 534 CA ASN A 36 -0.966 11.670 1.877 1.00 5.88 C ATOM 535 C ASN A 36 -0.961 10.741 0.656 1.00 5.34 C ATOM 536 O ASN A 36 -1.998 10.430 0.097 1.00 5.26 O ATOM 537 CB ASN A 36 -1.666 10.974 3.045 1.00 6.50 C ATOM 538 CG ASN A 36 -1.286 11.668 4.357 1.00 7.27 C ATOM 539 OD1 ASN A 36 -2.042 12.465 4.875 1.00 7.78 O ATOM 540 ND2 ASN A 36 -0.137 11.399 4.917 1.00 7.61 N ATOM 0 H ASN A 36 -2.699 12.906 1.735 1.00 5.85 H new ATOM 0 HA ASN A 36 0.064 11.905 2.146 1.00 5.88 H new ATOM 0 HB2 ASN A 36 -2.747 11.004 2.905 1.00 6.50 H new ATOM 0 HB3 ASN A 36 -1.379 9.923 3.081 1.00 6.50 H new ATOM 0 HD21 ASN A 36 0.125 11.858 5.789 1.00 7.61 H new ATOM 0 HD22 ASN A 36 0.498 10.730 4.482 1.00 7.61 H new ATOM 547 N THR A 37 0.203 10.289 0.251 1.00 5.30 N ATOM 548 CA THR A 37 0.295 9.365 -0.922 1.00 5.18 C ATOM 549 C THR A 37 -0.170 7.969 -0.487 1.00 4.58 C ATOM 550 O THR A 37 0.215 7.484 0.561 1.00 4.95 O ATOM 551 CB THR A 37 1.752 9.297 -1.405 1.00 5.98 C ATOM 552 OG1 THR A 37 2.218 10.611 -1.679 1.00 6.76 O ATOM 553 CG2 THR A 37 1.846 8.451 -2.677 1.00 6.31 C ATOM 0 H THR A 37 1.096 10.522 0.685 1.00 5.30 H new ATOM 0 HA THR A 37 -0.335 9.728 -1.734 1.00 5.18 H new ATOM 0 HB THR A 37 2.365 8.841 -0.627 1.00 5.98 H new ATOM 0 HG1 THR A 37 3.148 10.571 -1.986 1.00 6.76 H new ATOM 0 HG21 THR A 37 2.883 8.410 -3.011 1.00 6.31 H new ATOM 0 HG22 THR A 37 1.491 7.442 -2.470 1.00 6.31 H new ATOM 0 HG23 THR A 37 1.231 8.899 -3.458 1.00 6.31 H new ATOM 561 N GLU A 38 -1.003 7.325 -1.272 1.00 3.94 N ATOM 562 CA GLU A 38 -1.499 5.975 -0.892 1.00 3.67 C ATOM 563 C GLU A 38 -1.196 4.971 -2.008 1.00 2.99 C ATOM 564 O GLU A 38 -1.074 5.331 -3.164 1.00 3.33 O ATOM 565 CB GLU A 38 -3.009 6.037 -0.664 1.00 4.35 C ATOM 566 CG GLU A 38 -3.692 6.808 -1.801 1.00 4.96 C ATOM 567 CD GLU A 38 -4.966 6.072 -2.222 1.00 5.76 C ATOM 568 OE1 GLU A 38 -4.845 5.046 -2.871 1.00 6.28 O ATOM 569 OE2 GLU A 38 -6.038 6.545 -1.887 1.00 6.10 O ATOM 0 H GLU A 38 -1.358 7.682 -2.159 1.00 3.94 H new ATOM 0 HA GLU A 38 -0.999 5.655 0.022 1.00 3.67 H new ATOM 0 HB2 GLU A 38 -3.416 5.027 -0.605 1.00 4.35 H new ATOM 0 HB3 GLU A 38 -3.219 6.521 0.290 1.00 4.35 H new ATOM 0 HG2 GLU A 38 -3.934 7.819 -1.475 1.00 4.96 H new ATOM 0 HG3 GLU A 38 -3.015 6.901 -2.650 1.00 4.96 H new ATOM 576 N ILE A 39 -1.078 3.711 -1.666 1.00 2.48 N ATOM 577 CA ILE A 39 -0.786 2.670 -2.696 1.00 2.38 C ATOM 578 C ILE A 39 -2.074 1.886 -3.005 1.00 2.16 C ATOM 579 O ILE A 39 -3.011 1.893 -2.230 1.00 2.22 O ATOM 580 CB ILE A 39 0.296 1.726 -2.137 1.00 2.57 C ATOM 581 CG1 ILE A 39 1.640 2.465 -2.091 1.00 2.79 C ATOM 582 CG2 ILE A 39 0.434 0.482 -3.024 1.00 3.44 C ATOM 583 CD1 ILE A 39 1.989 2.820 -0.642 1.00 2.94 C ATOM 0 H ILE A 39 -1.172 3.359 -0.713 1.00 2.48 H new ATOM 0 HA ILE A 39 -0.429 3.130 -3.618 1.00 2.38 H new ATOM 0 HB ILE A 39 0.006 1.414 -1.134 1.00 2.57 H new ATOM 0 HG12 ILE A 39 2.423 1.841 -2.521 1.00 2.79 H new ATOM 0 HG13 ILE A 39 1.588 3.371 -2.694 1.00 2.79 H new ATOM 0 HG21 ILE A 39 1.202 -0.174 -2.614 1.00 3.44 H new ATOM 0 HG22 ILE A 39 -0.517 -0.049 -3.056 1.00 3.44 H new ATOM 0 HG23 ILE A 39 0.715 0.784 -4.033 1.00 3.44 H new ATOM 0 HD11 ILE A 39 2.944 3.344 -0.616 1.00 2.94 H new ATOM 0 HD12 ILE A 39 1.211 3.461 -0.227 1.00 2.94 H new ATOM 0 HD13 ILE A 39 2.060 1.907 -0.051 1.00 2.94 H new ATOM 595 N ILE A 40 -2.123 1.209 -4.129 1.00 2.34 N ATOM 596 CA ILE A 40 -3.337 0.404 -4.484 1.00 2.36 C ATOM 597 C ILE A 40 -2.898 -0.819 -5.289 1.00 2.37 C ATOM 598 O ILE A 40 -2.071 -0.723 -6.174 1.00 3.02 O ATOM 599 CB ILE A 40 -4.327 1.217 -5.329 1.00 3.14 C ATOM 600 CG1 ILE A 40 -4.648 2.544 -4.633 1.00 3.44 C ATOM 601 CG2 ILE A 40 -5.620 0.408 -5.502 1.00 3.70 C ATOM 602 CD1 ILE A 40 -5.401 3.461 -5.600 1.00 4.01 C ATOM 0 H ILE A 40 -1.372 1.179 -4.818 1.00 2.34 H new ATOM 0 HA ILE A 40 -3.834 0.111 -3.559 1.00 2.36 H new ATOM 0 HB ILE A 40 -3.883 1.425 -6.303 1.00 3.14 H new ATOM 0 HG12 ILE A 40 -5.251 2.363 -3.743 1.00 3.44 H new ATOM 0 HG13 ILE A 40 -3.727 3.025 -4.302 1.00 3.44 H new ATOM 0 HG21 ILE A 40 -6.329 0.979 -6.102 1.00 3.70 H new ATOM 0 HG22 ILE A 40 -5.396 -0.533 -6.004 1.00 3.70 H new ATOM 0 HG23 ILE A 40 -6.055 0.203 -4.524 1.00 3.70 H new ATOM 0 HD11 ILE A 40 -5.629 4.404 -5.104 1.00 4.01 H new ATOM 0 HD12 ILE A 40 -4.782 3.652 -6.477 1.00 4.01 H new ATOM 0 HD13 ILE A 40 -6.329 2.980 -5.909 1.00 4.01 H new ATOM 614 N VAL A 41 -3.444 -1.962 -4.987 1.00 2.04 N ATOM 615 CA VAL A 41 -3.072 -3.194 -5.720 1.00 2.10 C ATOM 616 C VAL A 41 -4.334 -4.022 -5.990 1.00 2.33 C ATOM 617 O VAL A 41 -5.368 -3.811 -5.385 1.00 2.79 O ATOM 618 CB VAL A 41 -2.093 -4.006 -4.872 1.00 2.21 C ATOM 619 CG1 VAL A 41 -0.767 -3.252 -4.745 1.00 2.87 C ATOM 620 CG2 VAL A 41 -2.673 -4.254 -3.476 1.00 3.20 C ATOM 0 H VAL A 41 -4.141 -2.093 -4.254 1.00 2.04 H new ATOM 0 HA VAL A 41 -2.601 -2.934 -6.668 1.00 2.10 H new ATOM 0 HB VAL A 41 -1.923 -4.965 -5.361 1.00 2.21 H new ATOM 0 HG11 VAL A 41 -0.073 -3.835 -4.140 1.00 2.87 H new ATOM 0 HG12 VAL A 41 -0.341 -3.096 -5.736 1.00 2.87 H new ATOM 0 HG13 VAL A 41 -0.941 -2.287 -4.269 1.00 2.87 H new ATOM 0 HG21 VAL A 41 -1.964 -4.833 -2.885 1.00 3.20 H new ATOM 0 HG22 VAL A 41 -2.860 -3.299 -2.985 1.00 3.20 H new ATOM 0 HG23 VAL A 41 -3.609 -4.806 -3.564 1.00 3.20 H new ATOM 630 N LYS A 42 -4.254 -4.961 -6.892 1.00 2.44 N ATOM 631 CA LYS A 42 -5.435 -5.815 -7.204 1.00 2.97 C ATOM 632 C LYS A 42 -5.004 -7.285 -7.184 1.00 2.77 C ATOM 633 O LYS A 42 -4.445 -7.789 -8.142 1.00 2.98 O ATOM 634 CB LYS A 42 -5.985 -5.451 -8.589 1.00 3.77 C ATOM 635 CG LYS A 42 -7.416 -4.927 -8.454 1.00 4.68 C ATOM 636 CD LYS A 42 -8.119 -5.008 -9.811 1.00 5.42 C ATOM 637 CE LYS A 42 -9.586 -4.596 -9.657 1.00 5.72 C ATOM 638 NZ LYS A 42 -10.387 -5.759 -9.175 1.00 6.76 N ATOM 0 H LYS A 42 -3.415 -5.175 -7.430 1.00 2.44 H new ATOM 0 HA LYS A 42 -6.216 -5.652 -6.461 1.00 2.97 H new ATOM 0 HB2 LYS A 42 -5.353 -4.695 -9.055 1.00 3.77 H new ATOM 0 HB3 LYS A 42 -5.968 -6.326 -9.239 1.00 3.77 H new ATOM 0 HG2 LYS A 42 -7.961 -5.513 -7.714 1.00 4.68 H new ATOM 0 HG3 LYS A 42 -7.405 -3.897 -8.099 1.00 4.68 H new ATOM 0 HD2 LYS A 42 -7.621 -4.356 -10.529 1.00 5.42 H new ATOM 0 HD3 LYS A 42 -8.055 -6.022 -10.205 1.00 5.42 H new ATOM 0 HE2 LYS A 42 -9.669 -3.768 -8.953 1.00 5.72 H new ATOM 0 HE3 LYS A 42 -9.977 -4.243 -10.611 1.00 5.72 H new ATOM 0 HZ1 LYS A 42 -11.382 -5.476 -9.072 1.00 6.76 H new ATOM 0 HZ2 LYS A 42 -10.318 -6.537 -9.862 1.00 6.76 H new ATOM 0 HZ3 LYS A 42 -10.020 -6.076 -8.255 1.00 6.76 H new ATOM 652 N LEU A 43 -5.250 -7.970 -6.091 1.00 3.01 N ATOM 653 CA LEU A 43 -4.856 -9.407 -5.983 1.00 3.31 C ATOM 654 C LEU A 43 -5.460 -10.214 -7.134 1.00 3.92 C ATOM 655 O LEU A 43 -6.564 -9.949 -7.582 1.00 4.54 O ATOM 656 CB LEU A 43 -5.361 -9.973 -4.658 1.00 4.01 C ATOM 657 CG LEU A 43 -4.441 -9.520 -3.517 1.00 3.77 C ATOM 658 CD1 LEU A 43 -5.069 -9.887 -2.169 1.00 4.46 C ATOM 659 CD2 LEU A 43 -3.079 -10.213 -3.650 1.00 3.91 C ATOM 0 H LEU A 43 -5.711 -7.589 -5.264 1.00 3.01 H new ATOM 0 HA LEU A 43 -3.769 -9.477 -6.031 1.00 3.31 H new ATOM 0 HB2 LEU A 43 -6.380 -9.635 -4.472 1.00 4.01 H new ATOM 0 HB3 LEU A 43 -5.390 -11.062 -4.704 1.00 4.01 H new ATOM 0 HG LEU A 43 -4.308 -8.440 -3.571 1.00 3.77 H new ATOM 0 HD11 LEU A 43 -4.412 -9.563 -1.362 1.00 4.46 H new ATOM 0 HD12 LEU A 43 -6.035 -9.392 -2.071 1.00 4.46 H new ATOM 0 HD13 LEU A 43 -5.207 -10.967 -2.114 1.00 4.46 H new ATOM 0 HD21 LEU A 43 -2.426 -9.891 -2.839 1.00 3.91 H new ATOM 0 HD22 LEU A 43 -3.214 -11.293 -3.599 1.00 3.91 H new ATOM 0 HD23 LEU A 43 -2.628 -9.948 -4.606 1.00 3.91 H new ATOM 671 N SER A 44 -4.731 -11.199 -7.603 1.00 3.99 N ATOM 672 CA SER A 44 -5.211 -12.058 -8.728 1.00 4.72 C ATOM 673 C SER A 44 -6.544 -12.736 -8.369 1.00 5.55 C ATOM 674 O SER A 44 -7.305 -13.105 -9.243 1.00 6.08 O ATOM 675 CB SER A 44 -4.164 -13.131 -9.033 1.00 4.98 C ATOM 676 OG SER A 44 -3.165 -12.583 -9.884 1.00 5.08 O ATOM 0 H SER A 44 -3.808 -11.446 -7.246 1.00 3.99 H new ATOM 0 HA SER A 44 -5.365 -11.427 -9.603 1.00 4.72 H new ATOM 0 HB2 SER A 44 -3.713 -13.489 -8.108 1.00 4.98 H new ATOM 0 HB3 SER A 44 -4.635 -13.990 -9.512 1.00 4.98 H new ATOM 0 HG SER A 44 -2.528 -12.065 -9.349 1.00 5.08 H new ATOM 682 N ASP A 45 -6.836 -12.895 -7.097 1.00 5.91 N ATOM 683 CA ASP A 45 -8.119 -13.537 -6.690 1.00 7.02 C ATOM 684 C ASP A 45 -9.303 -12.580 -6.936 1.00 7.25 C ATOM 685 O ASP A 45 -10.445 -12.937 -6.708 1.00 8.19 O ATOM 686 CB ASP A 45 -8.061 -13.896 -5.201 1.00 7.64 C ATOM 687 CG ASP A 45 -7.024 -15.000 -4.977 1.00 8.01 C ATOM 688 OD1 ASP A 45 -7.392 -16.159 -5.074 1.00 7.89 O ATOM 689 OD2 ASP A 45 -5.880 -14.667 -4.714 1.00 8.63 O ATOM 0 H ASP A 45 -6.236 -12.605 -6.325 1.00 5.91 H new ATOM 0 HA ASP A 45 -8.263 -14.439 -7.285 1.00 7.02 H new ATOM 0 HB2 ASP A 45 -7.801 -13.015 -4.614 1.00 7.64 H new ATOM 0 HB3 ASP A 45 -9.041 -14.229 -4.859 1.00 7.64 H new ATOM 694 N GLY A 46 -9.044 -11.369 -7.388 1.00 6.57 N ATOM 695 CA GLY A 46 -10.147 -10.396 -7.632 1.00 7.07 C ATOM 696 C GLY A 46 -10.337 -9.529 -6.385 1.00 6.74 C ATOM 697 O GLY A 46 -11.442 -9.145 -6.054 1.00 7.17 O ATOM 0 H GLY A 46 -8.109 -11.019 -7.597 1.00 6.57 H new ATOM 0 HA2 GLY A 46 -9.912 -9.770 -8.493 1.00 7.07 H new ATOM 0 HA3 GLY A 46 -11.071 -10.926 -7.866 1.00 7.07 H new ATOM 701 N ARG A 47 -9.266 -9.228 -5.686 1.00 6.21 N ATOM 702 CA ARG A 47 -9.383 -8.396 -4.451 1.00 6.07 C ATOM 703 C ARG A 47 -8.746 -7.020 -4.681 1.00 5.32 C ATOM 704 O ARG A 47 -7.937 -6.841 -5.569 1.00 5.06 O ATOM 705 CB ARG A 47 -8.657 -9.116 -3.306 1.00 6.43 C ATOM 706 CG ARG A 47 -9.140 -8.585 -1.950 1.00 7.27 C ATOM 707 CD ARG A 47 -10.561 -9.085 -1.677 1.00 7.96 C ATOM 708 NE ARG A 47 -10.979 -8.678 -0.304 1.00 8.82 N ATOM 709 CZ ARG A 47 -12.246 -8.668 0.017 1.00 9.62 C ATOM 710 NH1 ARG A 47 -12.962 -7.589 -0.181 1.00 10.10 N ATOM 711 NH2 ARG A 47 -12.799 -9.735 0.533 1.00 10.15 N ATOM 0 H ARG A 47 -8.318 -9.524 -5.920 1.00 6.21 H new ATOM 0 HA ARG A 47 -10.434 -8.256 -4.200 1.00 6.07 H new ATOM 0 HB2 ARG A 47 -8.839 -10.189 -3.369 1.00 6.43 H new ATOM 0 HB3 ARG A 47 -7.581 -8.969 -3.399 1.00 6.43 H new ATOM 0 HG2 ARG A 47 -8.469 -8.918 -1.158 1.00 7.27 H new ATOM 0 HG3 ARG A 47 -9.121 -7.495 -1.947 1.00 7.27 H new ATOM 0 HD2 ARG A 47 -11.250 -8.674 -2.415 1.00 7.96 H new ATOM 0 HD3 ARG A 47 -10.601 -10.170 -1.774 1.00 7.96 H new ATOM 0 HE ARG A 47 -10.276 -8.408 0.384 1.00 8.82 H new ATOM 0 HH11 ARG A 47 -12.531 -6.758 -0.585 1.00 10.10 H new ATOM 0 HH12 ARG A 47 -13.951 -7.580 0.069 1.00 10.10 H new ATOM 0 HH21 ARG A 47 -12.241 -10.576 0.685 1.00 10.15 H new ATOM 0 HH22 ARG A 47 -13.788 -9.727 0.783 1.00 10.15 H new ATOM 725 N GLU A 48 -9.103 -6.049 -3.875 1.00 5.24 N ATOM 726 CA GLU A 48 -8.515 -4.685 -4.017 1.00 4.73 C ATOM 727 C GLU A 48 -8.040 -4.223 -2.638 1.00 4.69 C ATOM 728 O GLU A 48 -8.834 -4.009 -1.740 1.00 5.44 O ATOM 729 CB GLU A 48 -9.569 -3.716 -4.560 1.00 5.60 C ATOM 730 CG GLU A 48 -8.876 -2.587 -5.332 1.00 5.76 C ATOM 731 CD GLU A 48 -9.214 -1.237 -4.690 1.00 6.79 C ATOM 732 OE1 GLU A 48 -8.687 -0.959 -3.623 1.00 7.44 O ATOM 733 OE2 GLU A 48 -9.993 -0.503 -5.276 1.00 7.12 O ATOM 0 H GLU A 48 -9.782 -6.147 -3.120 1.00 5.24 H new ATOM 0 HA GLU A 48 -7.677 -4.707 -4.714 1.00 4.73 H new ATOM 0 HB2 GLU A 48 -10.263 -4.245 -5.213 1.00 5.60 H new ATOM 0 HB3 GLU A 48 -10.156 -3.303 -3.740 1.00 5.60 H new ATOM 0 HG2 GLU A 48 -7.797 -2.741 -5.330 1.00 5.76 H new ATOM 0 HG3 GLU A 48 -9.197 -2.596 -6.374 1.00 5.76 H new ATOM 740 N LEU A 49 -6.751 -4.087 -2.458 1.00 4.08 N ATOM 741 CA LEU A 49 -6.221 -3.662 -1.127 1.00 4.35 C ATOM 742 C LEU A 49 -5.274 -2.477 -1.289 1.00 3.99 C ATOM 743 O LEU A 49 -4.283 -2.556 -1.984 1.00 3.87 O ATOM 744 CB LEU A 49 -5.437 -4.818 -0.495 1.00 4.67 C ATOM 745 CG LEU A 49 -6.172 -5.350 0.740 1.00 4.92 C ATOM 746 CD1 LEU A 49 -7.231 -6.368 0.313 1.00 5.51 C ATOM 747 CD2 LEU A 49 -5.162 -6.031 1.668 1.00 4.69 C ATOM 0 H LEU A 49 -6.043 -4.252 -3.174 1.00 4.08 H new ATOM 0 HA LEU A 49 -7.062 -3.379 -0.494 1.00 4.35 H new ATOM 0 HB2 LEU A 49 -5.308 -5.619 -1.223 1.00 4.67 H new ATOM 0 HB3 LEU A 49 -4.440 -4.479 -0.215 1.00 4.67 H new ATOM 0 HG LEU A 49 -6.656 -4.523 1.259 1.00 4.92 H new ATOM 0 HD11 LEU A 49 -7.751 -6.744 1.194 1.00 5.51 H new ATOM 0 HD12 LEU A 49 -7.947 -5.889 -0.355 1.00 5.51 H new ATOM 0 HD13 LEU A 49 -6.750 -7.198 -0.205 1.00 5.51 H new ATOM 0 HD21 LEU A 49 -5.677 -6.412 2.549 1.00 4.69 H new ATOM 0 HD22 LEU A 49 -4.684 -6.857 1.142 1.00 4.69 H new ATOM 0 HD23 LEU A 49 -4.405 -5.309 1.974 1.00 4.69 H new ATOM 759 N CYS A 50 -5.542 -1.395 -0.614 1.00 3.99 N ATOM 760 CA CYS A 50 -4.629 -0.228 -0.691 1.00 3.63 C ATOM 761 C CYS A 50 -3.544 -0.437 0.355 1.00 3.49 C ATOM 762 O CYS A 50 -3.810 -0.920 1.437 1.00 4.14 O ATOM 763 CB CYS A 50 -5.378 1.058 -0.402 1.00 3.72 C ATOM 764 SG CYS A 50 -7.020 1.010 -1.173 1.00 4.64 S ATOM 0 H CYS A 50 -6.356 -1.271 -0.012 1.00 3.99 H new ATOM 0 HA CYS A 50 -4.203 -0.147 -1.691 1.00 3.63 H new ATOM 0 HB2 CYS A 50 -5.477 1.196 0.675 1.00 3.72 H new ATOM 0 HB3 CYS A 50 -4.814 1.910 -0.782 1.00 3.72 H new ATOM 769 N LEU A 51 -2.325 -0.120 0.035 1.00 2.91 N ATOM 770 CA LEU A 51 -1.221 -0.347 0.999 1.00 2.96 C ATOM 771 C LEU A 51 -0.850 0.930 1.742 1.00 3.35 C ATOM 772 O LEU A 51 -1.062 2.038 1.272 1.00 3.56 O ATOM 773 CB LEU A 51 0.001 -0.876 0.259 1.00 2.71 C ATOM 774 CG LEU A 51 -0.356 -2.125 -0.569 1.00 2.56 C ATOM 775 CD1 LEU A 51 0.896 -2.974 -0.752 1.00 2.98 C ATOM 776 CD2 LEU A 51 -1.415 -2.970 0.153 1.00 2.61 C ATOM 0 H LEU A 51 -2.045 0.288 -0.857 1.00 2.91 H new ATOM 0 HA LEU A 51 -1.562 -1.077 1.733 1.00 2.96 H new ATOM 0 HB2 LEU A 51 0.398 -0.101 -0.397 1.00 2.71 H new ATOM 0 HB3 LEU A 51 0.786 -1.121 0.974 1.00 2.71 H new ATOM 0 HG LEU A 51 -0.751 -1.803 -1.533 1.00 2.56 H new ATOM 0 HD11 LEU A 51 0.652 -3.861 -1.337 1.00 2.98 H new ATOM 0 HD12 LEU A 51 1.657 -2.393 -1.273 1.00 2.98 H new ATOM 0 HD13 LEU A 51 1.276 -3.277 0.224 1.00 2.98 H new ATOM 0 HD21 LEU A 51 -1.653 -3.847 -0.449 1.00 2.61 H new ATOM 0 HD22 LEU A 51 -1.028 -3.288 1.121 1.00 2.61 H new ATOM 0 HD23 LEU A 51 -2.317 -2.375 0.300 1.00 2.61 H new ATOM 788 N ASP A 52 -0.284 0.754 2.905 1.00 3.84 N ATOM 789 CA ASP A 52 0.137 1.901 3.754 1.00 4.35 C ATOM 790 C ASP A 52 1.655 2.106 3.616 1.00 4.47 C ATOM 791 O ASP A 52 2.429 1.231 3.968 1.00 4.73 O ATOM 792 CB ASP A 52 -0.206 1.584 5.218 1.00 4.93 C ATOM 793 CG ASP A 52 -0.378 2.880 6.026 1.00 5.39 C ATOM 794 OD1 ASP A 52 0.364 3.820 5.788 1.00 5.40 O ATOM 795 OD2 ASP A 52 -1.248 2.906 6.880 1.00 5.96 O ATOM 0 H ASP A 52 -0.092 -0.162 3.311 1.00 3.84 H new ATOM 0 HA ASP A 52 -0.380 2.808 3.440 1.00 4.35 H new ATOM 0 HB2 ASP A 52 -1.123 0.996 5.263 1.00 4.93 H new ATOM 0 HB3 ASP A 52 0.584 0.976 5.659 1.00 4.93 H new ATOM 800 N PRO A 53 2.045 3.263 3.123 1.00 4.54 N ATOM 801 CA PRO A 53 3.472 3.600 2.941 1.00 4.96 C ATOM 802 C PRO A 53 4.171 3.816 4.295 1.00 5.21 C ATOM 803 O PRO A 53 5.379 3.951 4.355 1.00 5.67 O ATOM 804 CB PRO A 53 3.440 4.880 2.097 1.00 5.26 C ATOM 805 CG PRO A 53 2.039 5.499 2.302 1.00 5.04 C ATOM 806 CD PRO A 53 1.115 4.345 2.726 1.00 4.55 C ATOM 0 HA PRO A 53 4.039 2.804 2.459 1.00 4.96 H new ATOM 0 HB2 PRO A 53 4.221 5.573 2.411 1.00 5.26 H new ATOM 0 HB3 PRO A 53 3.616 4.657 1.045 1.00 5.26 H new ATOM 0 HG2 PRO A 53 2.065 6.277 3.065 1.00 5.04 H new ATOM 0 HG3 PRO A 53 1.682 5.966 1.384 1.00 5.04 H new ATOM 0 HD2 PRO A 53 0.467 4.637 3.553 1.00 4.55 H new ATOM 0 HD3 PRO A 53 0.466 4.033 1.908 1.00 4.55 H new ATOM 814 N LYS A 54 3.426 3.826 5.384 1.00 5.18 N ATOM 815 CA LYS A 54 4.047 4.004 6.724 1.00 5.61 C ATOM 816 C LYS A 54 5.007 2.839 7.009 1.00 5.02 C ATOM 817 O LYS A 54 5.976 2.997 7.730 1.00 5.42 O ATOM 818 CB LYS A 54 2.958 4.034 7.800 1.00 6.23 C ATOM 819 CG LYS A 54 2.569 5.484 8.103 1.00 7.12 C ATOM 820 CD LYS A 54 1.356 5.503 9.038 1.00 7.85 C ATOM 821 CE LYS A 54 0.941 6.952 9.312 1.00 8.63 C ATOM 822 NZ LYS A 54 1.805 7.526 10.385 1.00 9.56 N ATOM 0 H LYS A 54 2.412 3.717 5.391 1.00 5.18 H new ATOM 0 HA LYS A 54 4.599 4.944 6.738 1.00 5.61 H new ATOM 0 HB2 LYS A 54 2.084 3.476 7.462 1.00 6.23 H new ATOM 0 HB3 LYS A 54 3.316 3.547 8.707 1.00 6.23 H new ATOM 0 HG2 LYS A 54 3.406 6.007 8.565 1.00 7.12 H new ATOM 0 HG3 LYS A 54 2.336 6.010 7.177 1.00 7.12 H new ATOM 0 HD2 LYS A 54 0.528 4.956 8.587 1.00 7.85 H new ATOM 0 HD3 LYS A 54 1.598 5.000 9.974 1.00 7.85 H new ATOM 0 HE2 LYS A 54 1.032 7.545 8.402 1.00 8.63 H new ATOM 0 HE3 LYS A 54 -0.105 6.990 9.614 1.00 8.63 H new ATOM 0 HZ1 LYS A 54 1.522 8.510 10.570 1.00 9.56 H new ATOM 0 HZ2 LYS A 54 1.697 6.966 11.254 1.00 9.56 H new ATOM 0 HZ3 LYS A 54 2.799 7.503 10.080 1.00 9.56 H new ATOM 836 N GLU A 55 4.753 1.674 6.445 1.00 4.37 N ATOM 837 CA GLU A 55 5.658 0.515 6.681 1.00 4.14 C ATOM 838 C GLU A 55 6.798 0.550 5.669 1.00 3.84 C ATOM 839 O GLU A 55 6.785 1.312 4.718 1.00 3.83 O ATOM 840 CB GLU A 55 4.887 -0.795 6.497 1.00 4.19 C ATOM 841 CG GLU A 55 4.109 -1.133 7.772 1.00 4.76 C ATOM 842 CD GLU A 55 4.611 -2.459 8.358 1.00 5.39 C ATOM 843 OE1 GLU A 55 5.799 -2.558 8.625 1.00 5.43 O ATOM 844 OE2 GLU A 55 3.799 -3.351 8.537 1.00 6.13 O ATOM 0 H GLU A 55 3.958 1.485 5.835 1.00 4.37 H new ATOM 0 HA GLU A 55 6.050 0.574 7.696 1.00 4.14 H new ATOM 0 HB2 GLU A 55 4.200 -0.706 5.656 1.00 4.19 H new ATOM 0 HB3 GLU A 55 5.579 -1.603 6.259 1.00 4.19 H new ATOM 0 HG2 GLU A 55 4.229 -0.334 8.504 1.00 4.76 H new ATOM 0 HG3 GLU A 55 3.044 -1.204 7.550 1.00 4.76 H new ATOM 851 N ASN A 56 7.769 -0.294 5.858 1.00 3.90 N ATOM 852 CA ASN A 56 8.915 -0.358 4.908 1.00 3.93 C ATOM 853 C ASN A 56 8.683 -1.490 3.904 1.00 3.74 C ATOM 854 O ASN A 56 9.322 -1.551 2.872 1.00 3.89 O ATOM 855 CB ASN A 56 10.201 -0.606 5.678 1.00 4.29 C ATOM 856 CG ASN A 56 11.116 0.615 5.553 1.00 4.70 C ATOM 857 OD1 ASN A 56 10.864 1.639 6.159 1.00 4.90 O ATOM 858 ND2 ASN A 56 12.172 0.553 4.789 1.00 5.15 N ATOM 0 H ASN A 56 7.820 -0.950 6.637 1.00 3.90 H new ATOM 0 HA ASN A 56 8.997 0.587 4.371 1.00 3.93 H new ATOM 0 HB2 ASN A 56 9.977 -0.800 6.727 1.00 4.29 H new ATOM 0 HB3 ASN A 56 10.704 -1.492 5.290 1.00 4.29 H new ATOM 0 HD21 ASN A 56 12.786 1.363 4.700 1.00 5.15 H new ATOM 0 HD22 ASN A 56 12.384 -0.305 4.281 1.00 5.15 H new ATOM 865 N TRP A 57 7.768 -2.385 4.198 1.00 3.55 N ATOM 866 CA TRP A 57 7.485 -3.505 3.274 1.00 3.47 C ATOM 867 C TRP A 57 6.603 -3.013 2.127 1.00 3.28 C ATOM 868 O TRP A 57 6.753 -3.440 1.008 1.00 3.48 O ATOM 869 CB TRP A 57 6.803 -4.645 4.040 1.00 3.64 C ATOM 870 CG TRP A 57 5.381 -4.332 4.370 1.00 3.70 C ATOM 871 CD1 TRP A 57 4.960 -3.901 5.566 1.00 4.08 C ATOM 872 CD2 TRP A 57 4.192 -4.437 3.532 1.00 3.51 C ATOM 873 NE1 TRP A 57 3.589 -3.765 5.536 1.00 4.20 N ATOM 874 CE2 TRP A 57 3.068 -4.067 4.303 1.00 3.80 C ATOM 875 CE3 TRP A 57 3.980 -4.815 2.197 1.00 3.27 C ATOM 876 CZ2 TRP A 57 1.777 -4.072 3.773 1.00 3.76 C ATOM 877 CZ3 TRP A 57 2.685 -4.816 1.657 1.00 3.17 C ATOM 878 CH2 TRP A 57 1.585 -4.446 2.443 1.00 3.38 C ATOM 0 H TRP A 57 7.206 -2.378 5.049 1.00 3.55 H new ATOM 0 HA TRP A 57 8.418 -3.882 2.854 1.00 3.47 H new ATOM 0 HB2 TRP A 57 6.843 -5.556 3.443 1.00 3.64 H new ATOM 0 HB3 TRP A 57 7.353 -4.842 4.960 1.00 3.64 H new ATOM 0 HD1 TRP A 57 5.593 -3.694 6.416 1.00 4.08 H new ATOM 0 HE1 TRP A 57 3.027 -3.474 6.336 1.00 4.20 H new ATOM 0 HE3 TRP A 57 4.818 -5.107 1.582 1.00 3.27 H new ATOM 0 HZ2 TRP A 57 0.935 -3.789 4.387 1.00 3.76 H new ATOM 0 HZ3 TRP A 57 2.534 -5.104 0.627 1.00 3.17 H new ATOM 0 HH2 TRP A 57 0.591 -4.450 2.020 1.00 3.38 H new ATOM 889 N VAL A 58 5.688 -2.117 2.397 1.00 3.02 N ATOM 890 CA VAL A 58 4.805 -1.594 1.307 1.00 2.84 C ATOM 891 C VAL A 58 5.660 -0.822 0.292 1.00 2.99 C ATOM 892 O VAL A 58 5.497 -0.972 -0.904 1.00 3.21 O ATOM 893 CB VAL A 58 3.740 -0.670 1.917 1.00 2.78 C ATOM 894 CG1 VAL A 58 3.195 0.303 0.868 1.00 2.80 C ATOM 895 CG2 VAL A 58 2.588 -1.505 2.460 1.00 2.85 C ATOM 0 H VAL A 58 5.513 -1.725 3.322 1.00 3.02 H new ATOM 0 HA VAL A 58 4.308 -2.421 0.799 1.00 2.84 H new ATOM 0 HB VAL A 58 4.205 -0.100 2.721 1.00 2.78 H new ATOM 0 HG11 VAL A 58 2.443 0.946 1.324 1.00 2.80 H new ATOM 0 HG12 VAL A 58 4.010 0.915 0.482 1.00 2.80 H new ATOM 0 HG13 VAL A 58 2.744 -0.259 0.050 1.00 2.80 H new ATOM 0 HG21 VAL A 58 1.834 -0.847 2.892 1.00 2.85 H new ATOM 0 HG22 VAL A 58 2.144 -2.083 1.650 1.00 2.85 H new ATOM 0 HG23 VAL A 58 2.961 -2.183 3.228 1.00 2.85 H new ATOM 905 N GLN A 59 6.576 -0.009 0.761 1.00 3.12 N ATOM 906 CA GLN A 59 7.448 0.764 -0.170 1.00 3.61 C ATOM 907 C GLN A 59 8.496 -0.167 -0.802 1.00 3.90 C ATOM 908 O GLN A 59 8.942 0.057 -1.914 1.00 4.47 O ATOM 909 CB GLN A 59 8.126 1.897 0.598 1.00 3.82 C ATOM 910 CG GLN A 59 9.070 1.306 1.632 1.00 4.33 C ATOM 911 CD GLN A 59 9.653 2.424 2.502 1.00 4.72 C ATOM 912 OE1 GLN A 59 10.738 2.906 2.246 1.00 4.84 O ATOM 913 NE2 GLN A 59 8.973 2.859 3.529 1.00 5.29 N ATOM 0 H GLN A 59 6.755 0.151 1.752 1.00 3.12 H new ATOM 0 HA GLN A 59 6.844 1.191 -0.970 1.00 3.61 H new ATOM 0 HB2 GLN A 59 8.677 2.539 -0.089 1.00 3.82 H new ATOM 0 HB3 GLN A 59 7.377 2.520 1.086 1.00 3.82 H new ATOM 0 HG2 GLN A 59 8.537 0.588 2.255 1.00 4.33 H new ATOM 0 HG3 GLN A 59 9.874 0.763 1.135 1.00 4.33 H new ATOM 0 HE21 GLN A 59 8.062 2.455 3.745 1.00 5.29 H new ATOM 0 HE22 GLN A 59 9.353 3.602 4.115 1.00 5.29 H new ATOM 922 N ARG A 60 8.870 -1.222 -0.116 1.00 3.65 N ATOM 923 CA ARG A 60 9.862 -2.183 -0.683 1.00 3.97 C ATOM 924 C ARG A 60 9.131 -3.099 -1.662 1.00 3.96 C ATOM 925 O ARG A 60 9.614 -3.390 -2.740 1.00 4.42 O ATOM 926 CB ARG A 60 10.461 -3.020 0.449 1.00 4.07 C ATOM 927 CG ARG A 60 11.803 -3.606 0.006 1.00 4.60 C ATOM 928 CD ARG A 60 12.411 -4.416 1.153 1.00 4.81 C ATOM 929 NE ARG A 60 11.726 -5.738 1.246 1.00 5.26 N ATOM 930 CZ ARG A 60 10.757 -5.915 2.106 1.00 5.84 C ATOM 931 NH1 ARG A 60 11.029 -6.046 3.379 1.00 6.25 N ATOM 932 NH2 ARG A 60 9.515 -5.957 1.693 1.00 6.35 N ATOM 0 H ARG A 60 8.528 -1.457 0.816 1.00 3.65 H new ATOM 0 HA ARG A 60 10.663 -1.647 -1.193 1.00 3.97 H new ATOM 0 HB2 ARG A 60 10.599 -2.402 1.337 1.00 4.07 H new ATOM 0 HB3 ARG A 60 9.776 -3.822 0.722 1.00 4.07 H new ATOM 0 HG2 ARG A 60 11.663 -4.242 -0.868 1.00 4.60 H new ATOM 0 HG3 ARG A 60 12.482 -2.806 -0.288 1.00 4.60 H new ATOM 0 HD2 ARG A 60 13.479 -4.559 0.986 1.00 4.81 H new ATOM 0 HD3 ARG A 60 12.305 -3.873 2.092 1.00 4.81 H new ATOM 0 HE ARG A 60 12.014 -6.505 0.638 1.00 5.26 H new ATOM 0 HH11 ARG A 60 11.996 -6.010 3.700 1.00 6.25 H new ATOM 0 HH12 ARG A 60 10.274 -6.184 4.050 1.00 6.25 H new ATOM 0 HH21 ARG A 60 9.304 -5.852 0.701 1.00 6.35 H new ATOM 0 HH22 ARG A 60 8.759 -6.095 2.364 1.00 6.35 H new ATOM 946 N VAL A 61 7.954 -3.537 -1.285 1.00 3.58 N ATOM 947 CA VAL A 61 7.139 -4.422 -2.168 1.00 3.55 C ATOM 948 C VAL A 61 6.805 -3.668 -3.460 1.00 3.25 C ATOM 949 O VAL A 61 6.865 -4.222 -4.543 1.00 3.52 O ATOM 950 CB VAL A 61 5.845 -4.804 -1.428 1.00 3.59 C ATOM 951 CG1 VAL A 61 4.791 -5.308 -2.415 1.00 3.56 C ATOM 952 CG2 VAL A 61 6.149 -5.906 -0.409 1.00 4.31 C ATOM 0 H VAL A 61 7.520 -3.314 -0.389 1.00 3.58 H new ATOM 0 HA VAL A 61 7.694 -5.327 -2.416 1.00 3.55 H new ATOM 0 HB VAL A 61 5.459 -3.921 -0.920 1.00 3.59 H new ATOM 0 HG11 VAL A 61 3.883 -5.573 -1.874 1.00 3.56 H new ATOM 0 HG12 VAL A 61 4.566 -4.525 -3.139 1.00 3.56 H new ATOM 0 HG13 VAL A 61 5.172 -6.186 -2.937 1.00 3.56 H new ATOM 0 HG21 VAL A 61 5.234 -6.178 0.116 1.00 4.31 H new ATOM 0 HG22 VAL A 61 6.544 -6.780 -0.926 1.00 4.31 H new ATOM 0 HG23 VAL A 61 6.886 -5.545 0.309 1.00 4.31 H new ATOM 962 N VAL A 62 6.466 -2.405 -3.350 1.00 2.99 N ATOM 963 CA VAL A 62 6.140 -1.598 -4.564 1.00 3.22 C ATOM 964 C VAL A 62 7.404 -1.454 -5.424 1.00 3.80 C ATOM 965 O VAL A 62 7.341 -1.528 -6.636 1.00 4.15 O ATOM 966 CB VAL A 62 5.623 -0.217 -4.133 1.00 3.53 C ATOM 967 CG1 VAL A 62 5.564 0.728 -5.339 1.00 4.40 C ATOM 968 CG2 VAL A 62 4.216 -0.366 -3.542 1.00 3.34 C ATOM 0 H VAL A 62 6.402 -1.899 -2.467 1.00 2.99 H new ATOM 0 HA VAL A 62 5.366 -2.095 -5.149 1.00 3.22 H new ATOM 0 HB VAL A 62 6.301 0.198 -3.387 1.00 3.53 H new ATOM 0 HG11 VAL A 62 5.196 1.703 -5.020 1.00 4.40 H new ATOM 0 HG12 VAL A 62 6.562 0.838 -5.764 1.00 4.40 H new ATOM 0 HG13 VAL A 62 4.892 0.316 -6.092 1.00 4.40 H new ATOM 0 HG21 VAL A 62 3.845 0.612 -3.235 1.00 3.34 H new ATOM 0 HG22 VAL A 62 3.548 -0.788 -4.294 1.00 3.34 H new ATOM 0 HG23 VAL A 62 4.253 -1.028 -2.677 1.00 3.34 H new ATOM 978 N GLU A 63 8.550 -1.259 -4.808 1.00 4.04 N ATOM 979 CA GLU A 63 9.814 -1.124 -5.584 1.00 4.68 C ATOM 980 C GLU A 63 10.136 -2.452 -6.277 1.00 4.70 C ATOM 981 O GLU A 63 10.455 -2.477 -7.447 1.00 5.23 O ATOM 982 CB GLU A 63 10.967 -0.742 -4.647 1.00 5.11 C ATOM 983 CG GLU A 63 11.439 0.682 -4.967 1.00 5.73 C ATOM 984 CD GLU A 63 12.393 0.654 -6.166 1.00 6.00 C ATOM 985 OE1 GLU A 63 11.913 0.512 -7.281 1.00 6.04 O ATOM 986 OE2 GLU A 63 13.587 0.778 -5.950 1.00 6.46 O ATOM 0 H GLU A 63 8.657 -1.188 -3.796 1.00 4.04 H new ATOM 0 HA GLU A 63 9.689 -0.343 -6.334 1.00 4.68 H new ATOM 0 HB2 GLU A 63 10.641 -0.803 -3.609 1.00 5.11 H new ATOM 0 HB3 GLU A 63 11.792 -1.445 -4.764 1.00 5.11 H new ATOM 0 HG2 GLU A 63 10.582 1.318 -5.187 1.00 5.73 H new ATOM 0 HG3 GLU A 63 11.941 1.112 -4.101 1.00 5.73 H new ATOM 993 N LYS A 64 10.050 -3.554 -5.568 1.00 4.35 N ATOM 994 CA LYS A 64 10.343 -4.878 -6.190 1.00 4.71 C ATOM 995 C LYS A 64 9.374 -5.137 -7.355 1.00 4.54 C ATOM 996 O LYS A 64 9.733 -5.748 -8.344 1.00 5.00 O ATOM 997 CB LYS A 64 10.185 -5.979 -5.137 1.00 4.74 C ATOM 998 CG LYS A 64 10.827 -7.276 -5.641 1.00 5.62 C ATOM 999 CD LYS A 64 11.728 -7.859 -4.550 1.00 6.24 C ATOM 1000 CE LYS A 64 10.864 -8.513 -3.467 1.00 7.07 C ATOM 1001 NZ LYS A 64 11.511 -9.775 -3.007 1.00 7.79 N ATOM 0 H LYS A 64 9.788 -3.589 -4.583 1.00 4.35 H new ATOM 0 HA LYS A 64 11.364 -4.878 -6.571 1.00 4.71 H new ATOM 0 HB2 LYS A 64 10.653 -5.670 -4.202 1.00 4.74 H new ATOM 0 HB3 LYS A 64 9.128 -6.144 -4.926 1.00 4.74 H new ATOM 0 HG2 LYS A 64 10.054 -7.995 -5.912 1.00 5.62 H new ATOM 0 HG3 LYS A 64 11.409 -7.080 -6.541 1.00 5.62 H new ATOM 0 HD2 LYS A 64 12.408 -8.594 -4.980 1.00 6.24 H new ATOM 0 HD3 LYS A 64 12.343 -7.072 -4.113 1.00 6.24 H new ATOM 0 HE2 LYS A 64 10.737 -7.830 -2.627 1.00 7.07 H new ATOM 0 HE3 LYS A 64 9.869 -8.724 -3.859 1.00 7.07 H new ATOM 0 HZ1 LYS A 64 10.924 -10.218 -2.272 1.00 7.79 H new ATOM 0 HZ2 LYS A 64 11.610 -10.427 -3.811 1.00 7.79 H new ATOM 0 HZ3 LYS A 64 12.451 -9.561 -2.617 1.00 7.79 H new ATOM 1015 N PHE A 65 8.151 -4.674 -7.240 1.00 4.02 N ATOM 1016 CA PHE A 65 7.151 -4.883 -8.325 1.00 3.99 C ATOM 1017 C PHE A 65 7.421 -3.899 -9.474 1.00 4.72 C ATOM 1018 O PHE A 65 7.401 -4.266 -10.634 1.00 5.31 O ATOM 1019 CB PHE A 65 5.752 -4.632 -7.749 1.00 3.16 C ATOM 1020 CG PHE A 65 4.688 -5.382 -8.531 1.00 3.02 C ATOM 1021 CD1 PHE A 65 5.013 -6.099 -9.695 1.00 2.97 C ATOM 1022 CD2 PHE A 65 3.363 -5.357 -8.081 1.00 3.45 C ATOM 1023 CE1 PHE A 65 4.015 -6.781 -10.399 1.00 3.10 C ATOM 1024 CE2 PHE A 65 2.367 -6.040 -8.785 1.00 3.48 C ATOM 1025 CZ PHE A 65 2.691 -6.752 -9.945 1.00 3.19 C ATOM 0 H PHE A 65 7.804 -4.156 -6.432 1.00 4.02 H new ATOM 0 HA PHE A 65 7.222 -5.901 -8.709 1.00 3.99 H new ATOM 0 HB2 PHE A 65 5.726 -4.944 -6.705 1.00 3.16 H new ATOM 0 HB3 PHE A 65 5.535 -3.564 -7.769 1.00 3.16 H new ATOM 0 HD1 PHE A 65 6.034 -6.124 -10.046 1.00 2.97 H new ATOM 0 HD2 PHE A 65 3.109 -4.808 -7.186 1.00 3.45 H new ATOM 0 HE1 PHE A 65 4.266 -7.331 -11.294 1.00 3.10 H new ATOM 0 HE2 PHE A 65 1.346 -6.018 -8.433 1.00 3.48 H new ATOM 0 HZ PHE A 65 1.921 -7.278 -10.489 1.00 3.19 H new ATOM 1035 N LEU A 66 7.670 -2.653 -9.155 1.00 4.92 N ATOM 1036 CA LEU A 66 7.942 -1.632 -10.218 1.00 5.86 C ATOM 1037 C LEU A 66 9.320 -1.876 -10.851 1.00 6.61 C ATOM 1038 O LEU A 66 9.519 -1.616 -12.022 1.00 7.33 O ATOM 1039 CB LEU A 66 7.905 -0.227 -9.603 1.00 6.18 C ATOM 1040 CG LEU A 66 6.595 0.468 -9.988 1.00 7.14 C ATOM 1041 CD1 LEU A 66 6.220 1.493 -8.915 1.00 7.61 C ATOM 1042 CD2 LEU A 66 6.772 1.180 -11.333 1.00 7.67 C ATOM 0 H LEU A 66 7.697 -2.296 -8.200 1.00 4.92 H new ATOM 0 HA LEU A 66 7.177 -1.716 -10.990 1.00 5.86 H new ATOM 0 HB2 LEU A 66 7.989 -0.292 -8.518 1.00 6.18 H new ATOM 0 HB3 LEU A 66 8.755 0.357 -9.954 1.00 6.18 H new ATOM 0 HG LEU A 66 5.802 -0.276 -10.069 1.00 7.14 H new ATOM 0 HD11 LEU A 66 5.288 1.985 -9.192 1.00 7.61 H new ATOM 0 HD12 LEU A 66 6.093 0.988 -7.958 1.00 7.61 H new ATOM 0 HD13 LEU A 66 7.012 2.237 -8.830 1.00 7.61 H new ATOM 0 HD21 LEU A 66 5.841 1.675 -11.608 1.00 7.67 H new ATOM 0 HD22 LEU A 66 7.566 1.922 -11.250 1.00 7.67 H new ATOM 0 HD23 LEU A 66 7.035 0.451 -12.099 1.00 7.67 H new