USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 346 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 11 SER OG : rot -132:sc= 0.897 USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0.00602 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -90:sc= 0.752 USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 159:sc= 0.445 (180deg=0.093) USER MOD Single : A 22 GLN : amide:sc= -0.0483 X(o=-0.048,f=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.0394 K(o=0.039,f=-0.68) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -53:sc= 0.343 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0.125 K(o=0.12,f=-1.3!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -2.29 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 6.941 5.293 10.025 1.00 0.00 N ATOM 89 CA PRO A 7 5.657 5.929 9.718 1.00 0.00 C ATOM 90 C PRO A 7 5.630 7.401 10.112 1.00 0.00 C ATOM 91 O PRO A 7 6.383 7.833 10.986 1.00 0.00 O ATOM 92 CB PRO A 7 4.656 5.131 10.558 1.00 0.00 C ATOM 93 CG PRO A 7 5.461 4.584 11.687 1.00 0.00 C ATOM 94 CD PRO A 7 6.833 4.325 11.129 1.00 0.00 C ATOM 0 HA PRO A 7 5.442 5.918 8.650 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.847 5.766 10.920 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.198 4.332 9.975 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.504 5.292 12.515 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.017 3.667 12.074 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.608 4.483 11.879 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.936 3.299 10.775 1.00 0.00 H new ATOM 102 N ILE A 8 4.759 8.167 9.464 1.00 0.00 N ATOM 103 CA ILE A 8 4.633 9.591 9.749 1.00 0.00 C ATOM 104 C ILE A 8 3.329 9.893 10.479 1.00 0.00 C ATOM 105 O ILE A 8 2.259 9.433 10.078 1.00 0.00 O ATOM 106 CB ILE A 8 4.693 10.431 8.460 1.00 0.00 C ATOM 107 CG1 ILE A 8 5.912 10.035 7.624 1.00 0.00 C ATOM 108 CG2 ILE A 8 4.733 11.914 8.795 1.00 0.00 C ATOM 109 CD1 ILE A 8 7.232 10.339 8.298 1.00 0.00 C ATOM 0 H ILE A 8 4.130 7.825 8.738 1.00 0.00 H new ATOM 0 HA ILE A 8 5.474 9.860 10.388 1.00 0.00 H new ATOM 0 HB ILE A 8 3.795 10.235 7.874 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.862 8.968 7.406 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.872 10.558 6.668 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.775 12.494 7.873 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.837 12.185 9.354 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.615 12.127 9.399 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.052 10.032 7.648 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.304 11.409 8.492 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.293 9.795 9.241 1.00 0.00 H new ATOM 121 N CYS A 9 3.424 10.670 11.553 1.00 0.00 N ATOM 122 CA CYS A 9 2.252 11.036 12.339 1.00 0.00 C ATOM 123 C CYS A 9 2.061 12.550 12.358 1.00 0.00 C ATOM 124 O CYS A 9 2.981 13.307 12.049 1.00 0.00 O ATOM 125 CB CYS A 9 2.388 10.510 13.769 1.00 0.00 C ATOM 126 SG CYS A 9 1.655 8.862 14.028 1.00 0.00 S ATOM 0 H CYS A 9 4.301 11.058 11.899 1.00 0.00 H new ATOM 0 HA CYS A 9 1.377 10.583 11.874 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.445 10.471 14.031 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.916 11.217 14.451 1.00 0.00 H new ATOM 131 N LYS A 10 0.860 12.984 12.724 1.00 0.00 N ATOM 132 CA LYS A 10 0.546 14.406 12.786 1.00 0.00 C ATOM 133 C LYS A 10 0.143 14.814 14.200 1.00 0.00 C ATOM 134 O LYS A 10 -0.565 14.079 14.890 1.00 0.00 O ATOM 135 CB LYS A 10 -0.580 14.744 11.806 1.00 0.00 C ATOM 136 CG LYS A 10 -1.945 14.250 12.254 1.00 0.00 C ATOM 137 CD LYS A 10 -2.774 13.764 11.078 1.00 0.00 C ATOM 138 CE LYS A 10 -3.268 14.923 10.226 1.00 0.00 C ATOM 139 NZ LYS A 10 -4.747 15.080 10.306 1.00 0.00 N ATOM 0 H LYS A 10 0.087 12.370 12.982 1.00 0.00 H new ATOM 0 HA LYS A 10 1.441 14.962 12.508 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.620 15.825 11.671 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.347 14.310 10.834 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.822 13.440 12.973 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.474 15.054 12.766 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.177 13.089 10.465 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.626 13.192 11.444 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.787 15.845 10.553 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.976 14.761 9.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.044 15.880 9.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.207 14.210 9.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.024 15.260 11.292 1.00 0.00 H new ATOM 153 N SER A 11 0.597 15.988 14.625 1.00 0.00 N ATOM 154 CA SER A 11 0.285 16.492 15.957 1.00 0.00 C ATOM 155 C SER A 11 0.231 18.017 15.963 1.00 0.00 C ATOM 156 O SER A 11 0.932 18.677 15.196 1.00 0.00 O ATOM 157 CB SER A 11 1.326 16.004 16.966 1.00 0.00 C ATOM 158 OG SER A 11 1.771 17.065 17.794 1.00 0.00 O ATOM 0 H SER A 11 1.183 16.609 14.066 1.00 0.00 H new ATOM 0 HA SER A 11 -0.695 16.110 16.242 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.897 15.213 17.582 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.175 15.571 16.437 1.00 0.00 H new ATOM 0 HG SER A 11 2.750 17.062 17.832 1.00 0.00 H new ATOM 164 N ARG A 12 -0.608 18.569 16.833 1.00 0.00 N ATOM 165 CA ARG A 12 -0.756 20.016 16.939 1.00 0.00 C ATOM 166 C ARG A 12 0.378 20.620 17.763 1.00 0.00 C ATOM 167 O ARG A 12 0.597 20.235 18.912 1.00 0.00 O ATOM 168 CB ARG A 12 -2.104 20.367 17.571 1.00 0.00 C ATOM 169 CG ARG A 12 -2.347 19.683 18.907 1.00 0.00 C ATOM 170 CD ARG A 12 -3.661 18.919 18.910 1.00 0.00 C ATOM 171 NE ARG A 12 -4.386 19.081 20.167 1.00 0.00 N ATOM 172 CZ ARG A 12 -5.435 18.343 20.511 1.00 0.00 C ATOM 173 NH1 ARG A 12 -5.881 17.397 19.696 1.00 0.00 N ATOM 174 NH2 ARG A 12 -6.042 18.551 21.673 1.00 0.00 N ATOM 0 H ARG A 12 -1.196 18.037 17.475 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.714 20.435 15.934 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.161 21.447 17.710 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.902 20.092 16.881 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.526 18.998 19.121 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.356 20.428 19.702 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.284 19.266 18.085 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.465 17.861 18.738 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.069 19.801 20.817 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.418 17.234 18.802 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.687 16.832 19.963 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.703 19.278 22.303 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.848 17.984 21.936 1.00 0.00 H new ATOM 188 N SER A 13 1.096 21.567 17.168 1.00 0.00 N ATOM 189 CA SER A 13 2.209 22.221 17.845 1.00 0.00 C ATOM 190 C SER A 13 1.785 22.733 19.218 1.00 0.00 C ATOM 191 O SER A 13 2.109 22.133 20.244 1.00 0.00 O ATOM 192 CB SER A 13 2.740 23.379 16.998 1.00 0.00 C ATOM 193 OG SER A 13 1.860 23.672 15.926 1.00 0.00 O ATOM 0 H SER A 13 0.927 21.898 16.218 1.00 0.00 H new ATOM 0 HA SER A 13 3.002 21.486 17.980 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.864 24.264 17.623 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.725 23.125 16.605 1.00 0.00 H new ATOM 0 HG SER A 13 2.108 23.137 15.143 1.00 0.00 H new ATOM 199 N HIS A 14 1.059 23.846 19.230 1.00 0.00 N ATOM 200 CA HIS A 14 0.589 24.439 20.476 1.00 0.00 C ATOM 201 C HIS A 14 -0.231 25.697 20.204 1.00 0.00 C ATOM 202 O HIS A 14 -1.430 25.738 20.479 1.00 0.00 O ATOM 203 CB HIS A 14 1.773 24.775 21.384 1.00 0.00 C ATOM 204 CG HIS A 14 1.626 24.251 22.779 1.00 0.00 C ATOM 205 ND1 HIS A 14 0.838 24.861 23.733 1.00 0.00 N ATOM 206 CD2 HIS A 14 2.169 23.166 23.379 1.00 0.00 C ATOM 207 CE1 HIS A 14 0.906 24.175 24.860 1.00 0.00 C ATOM 208 NE2 HIS A 14 1.707 23.141 24.672 1.00 0.00 N ATOM 0 H HIS A 14 0.783 24.355 18.390 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.049 23.712 20.977 1.00 0.00 H new ATOM 0 HB2 HIS A 14 2.684 24.367 20.946 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.895 25.857 21.422 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.841 22.452 22.925 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.394 24.418 25.779 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.944 22.439 25.373 1.00 0.00 H new ATOM 216 N GLU A 15 0.424 26.719 19.663 1.00 0.00 N ATOM 217 CA GLU A 15 -0.246 27.978 19.356 1.00 0.00 C ATOM 218 C GLU A 15 0.048 28.415 17.924 1.00 0.00 C ATOM 219 O GLU A 15 -0.407 29.469 17.479 1.00 0.00 O ATOM 220 CB GLU A 15 0.196 29.068 20.334 1.00 0.00 C ATOM 221 CG GLU A 15 1.703 29.245 20.409 1.00 0.00 C ATOM 222 CD GLU A 15 2.132 30.113 21.575 1.00 0.00 C ATOM 223 OE1 GLU A 15 1.967 29.676 22.733 1.00 0.00 O ATOM 224 OE2 GLU A 15 2.632 31.231 21.330 1.00 0.00 O ATOM 0 H GLU A 15 1.416 26.701 19.428 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.320 27.823 19.457 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.258 30.014 20.040 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.183 28.828 21.327 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.176 28.267 20.496 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.059 29.690 19.480 1.00 0.00 H new ATOM 231 N TYR A 16 0.811 27.597 17.207 1.00 0.00 N ATOM 232 CA TYR A 16 1.168 27.900 15.826 1.00 0.00 C ATOM 233 C TYR A 16 0.146 27.313 14.857 1.00 0.00 C ATOM 234 O TYR A 16 0.503 26.630 13.897 1.00 0.00 O ATOM 235 CB TYR A 16 2.562 27.355 15.507 1.00 0.00 C ATOM 236 CG TYR A 16 3.349 28.226 14.554 1.00 0.00 C ATOM 237 CD1 TYR A 16 3.264 28.040 13.180 1.00 0.00 C ATOM 238 CD2 TYR A 16 4.177 29.236 15.028 1.00 0.00 C ATOM 239 CE1 TYR A 16 3.982 28.832 12.306 1.00 0.00 C ATOM 240 CE2 TYR A 16 4.897 30.035 14.161 1.00 0.00 C ATOM 241 CZ TYR A 16 4.797 29.829 12.801 1.00 0.00 C ATOM 242 OH TYR A 16 5.512 30.622 11.934 1.00 0.00 O ATOM 0 H TYR A 16 1.194 26.720 17.559 1.00 0.00 H new ATOM 0 HA TYR A 16 1.172 28.984 15.708 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.123 27.248 16.436 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.464 26.358 15.078 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.625 27.262 12.788 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.259 29.399 16.092 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.906 28.672 11.241 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.535 30.817 14.546 1.00 0.00 H new ATOM 0 HH TYR A 16 6.035 31.275 12.444 1.00 0.00 H new ATOM 252 N LYS A 17 -1.128 27.584 15.116 1.00 0.00 N ATOM 253 CA LYS A 17 -2.205 27.086 14.268 1.00 0.00 C ATOM 254 C LYS A 17 -3.236 28.178 14.000 1.00 0.00 C ATOM 255 O LYS A 17 -4.437 27.917 13.969 1.00 0.00 O ATOM 256 CB LYS A 17 -2.882 25.881 14.924 1.00 0.00 C ATOM 257 CG LYS A 17 -1.998 25.155 15.923 1.00 0.00 C ATOM 258 CD LYS A 17 -2.032 25.824 17.287 1.00 0.00 C ATOM 259 CE LYS A 17 -3.086 25.199 18.188 1.00 0.00 C ATOM 260 NZ LYS A 17 -3.794 26.222 19.007 1.00 0.00 N ATOM 0 H LYS A 17 -1.441 28.146 15.907 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.772 26.778 13.316 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.788 26.215 15.429 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.189 25.181 14.148 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.327 24.120 16.016 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.973 25.132 15.554 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.053 25.741 17.759 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.239 26.887 17.167 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.810 24.657 17.579 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.614 24.470 18.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.707 25.840 19.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.213 26.467 19.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.956 27.074 18.433 1.00 0.00 H new ATOM 315 N ILE A 21 0.203 30.852 7.566 1.00 0.00 N ATOM 316 CA ILE A 21 -0.395 30.745 6.241 1.00 0.00 C ATOM 317 C ILE A 21 0.589 30.150 5.240 1.00 0.00 C ATOM 318 O ILE A 21 0.221 29.823 4.112 1.00 0.00 O ATOM 319 CB ILE A 21 -0.869 32.117 5.725 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.666 32.846 6.808 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.707 31.948 4.466 1.00 0.00 C ATOM 322 CD1 ILE A 21 -2.860 32.064 7.309 1.00 0.00 C ATOM 0 HA ILE A 21 -1.257 30.084 6.336 1.00 0.00 H new ATOM 0 HB ILE A 21 0.006 32.718 5.478 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.007 33.064 7.648 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.008 33.803 6.414 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.035 32.926 4.113 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.109 31.465 3.693 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.578 31.332 4.689 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.378 32.641 8.075 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.540 31.868 6.480 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.523 31.118 7.733 1.00 0.00 H new ATOM 334 N GLN A 22 1.842 30.012 5.661 1.00 0.00 N ATOM 335 CA GLN A 22 2.880 29.455 4.802 1.00 0.00 C ATOM 336 C GLN A 22 3.394 28.130 5.356 1.00 0.00 C ATOM 337 O GLN A 22 3.886 28.067 6.483 1.00 0.00 O ATOM 338 CB GLN A 22 4.038 30.444 4.657 1.00 0.00 C ATOM 339 CG GLN A 22 3.724 31.619 3.744 1.00 0.00 C ATOM 340 CD GLN A 22 3.946 32.958 4.419 1.00 0.00 C ATOM 341 OE1 GLN A 22 4.719 33.788 3.939 1.00 0.00 O ATOM 342 NE2 GLN A 22 3.268 33.176 5.540 1.00 0.00 N ATOM 0 H GLN A 22 2.163 30.278 6.592 1.00 0.00 H new ATOM 0 HA GLN A 22 2.443 29.272 3.820 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.307 30.823 5.643 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.909 29.916 4.269 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.348 31.558 2.852 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.688 31.550 3.413 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.638 32.460 5.902 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.377 34.059 6.039 1.00 0.00 H new ATOM 351 N ASP A 23 3.275 27.075 4.558 1.00 0.00 N ATOM 352 CA ASP A 23 3.728 25.751 4.969 1.00 0.00 C ATOM 353 C ASP A 23 5.171 25.800 5.463 1.00 0.00 C ATOM 354 O ASP A 23 5.524 25.143 6.442 1.00 0.00 O ATOM 355 CB ASP A 23 3.607 24.764 3.808 1.00 0.00 C ATOM 356 CG ASP A 23 4.551 25.092 2.667 1.00 0.00 C ATOM 357 OD1 ASP A 23 4.342 26.130 2.006 1.00 0.00 O ATOM 358 OD2 ASP A 23 5.497 24.311 2.437 1.00 0.00 O ATOM 0 H ASP A 23 2.869 27.111 3.623 1.00 0.00 H new ATOM 0 HA ASP A 23 3.093 25.415 5.789 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.814 23.756 4.169 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.581 24.766 3.439 1.00 0.00 H new ATOM 363 N MET A 24 6.000 26.581 4.778 1.00 0.00 N ATOM 364 CA MET A 24 7.404 26.714 5.148 1.00 0.00 C ATOM 365 C MET A 24 7.544 27.194 6.589 1.00 0.00 C ATOM 366 O MET A 24 8.305 26.624 7.372 1.00 0.00 O ATOM 367 CB MET A 24 8.112 27.688 4.203 1.00 0.00 C ATOM 368 CG MET A 24 9.188 27.035 3.352 1.00 0.00 C ATOM 369 SD MET A 24 9.386 27.834 1.748 1.00 0.00 S ATOM 370 CE MET A 24 10.961 27.160 1.226 1.00 0.00 C ATOM 0 H MET A 24 5.724 27.131 3.964 1.00 0.00 H new ATOM 0 HA MET A 24 7.870 25.732 5.064 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.372 28.149 3.548 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.561 28.489 4.790 1.00 0.00 H new ATOM 0 HG2 MET A 24 10.137 27.064 3.888 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.939 25.984 3.202 1.00 0.00 H new ATOM 0 HE1 MET A 24 11.222 27.561 0.247 1.00 0.00 H new ATOM 0 HE2 MET A 24 11.731 27.434 1.947 1.00 0.00 H new ATOM 0 HE3 MET A 24 10.890 26.074 1.166 1.00 0.00 H new ATOM 380 N ASP A 25 6.805 28.243 6.933 1.00 0.00 N ATOM 381 CA ASP A 25 6.846 28.798 8.281 1.00 0.00 C ATOM 382 C ASP A 25 6.354 27.779 9.304 1.00 0.00 C ATOM 383 O ASP A 25 7.019 27.519 10.307 1.00 0.00 O ATOM 384 CB ASP A 25 5.997 30.068 8.358 1.00 0.00 C ATOM 385 CG ASP A 25 6.773 31.308 7.963 1.00 0.00 C ATOM 386 OD1 ASP A 25 7.379 31.307 6.871 1.00 0.00 O ATOM 387 OD2 ASP A 25 6.774 32.281 8.746 1.00 0.00 O ATOM 0 H ASP A 25 6.170 28.726 6.297 1.00 0.00 H new ATOM 0 HA ASP A 25 7.881 29.048 8.513 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.130 29.962 7.705 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.619 30.188 9.373 1.00 0.00 H new ATOM 392 N CYS A 26 5.184 27.205 9.044 1.00 0.00 N ATOM 393 CA CYS A 26 4.601 26.215 9.941 1.00 0.00 C ATOM 394 C CYS A 26 5.566 25.056 10.174 1.00 0.00 C ATOM 395 O CYS A 26 5.660 24.526 11.280 1.00 0.00 O ATOM 396 CB CYS A 26 3.284 25.689 9.368 1.00 0.00 C ATOM 397 SG CYS A 26 1.905 26.876 9.461 1.00 0.00 S ATOM 0 H CYS A 26 4.621 27.409 8.218 1.00 0.00 H new ATOM 0 HA CYS A 26 4.405 26.700 10.898 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.439 25.410 8.326 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.004 24.781 9.903 1.00 0.00 H new ATOM 402 N ASN A 27 6.281 24.669 9.123 1.00 0.00 N ATOM 403 CA ASN A 27 7.239 23.573 9.212 1.00 0.00 C ATOM 404 C ASN A 27 8.315 23.874 10.252 1.00 0.00 C ATOM 405 O ASN A 27 8.615 23.042 11.107 1.00 0.00 O ATOM 406 CB ASN A 27 7.888 23.322 7.849 1.00 0.00 C ATOM 407 CG ASN A 27 8.540 21.956 7.762 1.00 0.00 C ATOM 408 OD1 ASN A 27 7.890 20.966 7.426 1.00 0.00 O ATOM 409 ND2 ASN A 27 9.832 21.897 8.065 1.00 0.00 N ATOM 0 H ASN A 27 6.215 25.098 8.200 1.00 0.00 H new ATOM 0 HA ASN A 27 6.700 22.677 9.521 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.133 23.412 7.068 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.636 24.091 7.659 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.325 21.005 8.024 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.331 22.744 8.338 1.00 0.00 H new ATOM 416 N ALA A 28 8.890 25.069 10.171 1.00 0.00 N ATOM 417 CA ALA A 28 9.930 25.481 11.106 1.00 0.00 C ATOM 418 C ALA A 28 9.383 25.584 12.525 1.00 0.00 C ATOM 419 O ALA A 28 10.092 25.318 13.495 1.00 0.00 O ATOM 420 CB ALA A 28 10.533 26.809 10.673 1.00 0.00 C ATOM 0 H ALA A 28 8.653 25.769 9.468 1.00 0.00 H new ATOM 0 HA ALA A 28 10.711 24.721 11.100 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.308 27.104 11.380 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.969 26.704 9.680 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.754 27.571 10.649 1.00 0.00 H new ATOM 426 N ALA A 29 8.117 25.973 12.639 1.00 0.00 N ATOM 427 CA ALA A 29 7.474 26.110 13.941 1.00 0.00 C ATOM 428 C ALA A 29 7.488 24.789 14.702 1.00 0.00 C ATOM 429 O ALA A 29 7.776 24.752 15.898 1.00 0.00 O ATOM 430 CB ALA A 29 6.047 26.611 13.774 1.00 0.00 C ATOM 0 H ALA A 29 7.516 26.199 11.846 1.00 0.00 H new ATOM 0 HA ALA A 29 8.038 26.839 14.523 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.579 26.709 14.753 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.058 27.582 13.278 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.481 25.902 13.170 1.00 0.00 H new ATOM 436 N CYS A 30 7.174 23.704 14.001 1.00 0.00 N ATOM 437 CA CYS A 30 7.149 22.380 14.610 1.00 0.00 C ATOM 438 C CYS A 30 8.557 21.928 14.987 1.00 0.00 C ATOM 439 O CYS A 30 8.838 21.638 16.150 1.00 0.00 O ATOM 440 CB CYS A 30 6.516 21.368 13.654 1.00 0.00 C ATOM 441 SG CYS A 30 5.004 21.966 12.832 1.00 0.00 S ATOM 0 H CYS A 30 6.933 23.716 13.010 1.00 0.00 H new ATOM 0 HA CYS A 30 6.549 22.437 15.518 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.247 21.097 12.893 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.280 20.459 14.208 1.00 0.00 H new ATOM 446 N VAL A 31 9.440 21.870 13.995 1.00 0.00 N ATOM 447 CA VAL A 31 10.819 21.456 14.221 1.00 0.00 C ATOM 448 C VAL A 31 11.482 22.314 15.293 1.00 0.00 C ATOM 449 O VAL A 31 12.445 21.893 15.934 1.00 0.00 O ATOM 450 CB VAL A 31 11.650 21.537 12.927 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.526 20.246 12.131 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.217 22.732 12.091 1.00 0.00 C ATOM 0 H VAL A 31 9.224 22.105 13.026 1.00 0.00 H new ATOM 0 HA VAL A 31 10.786 20.420 14.558 1.00 0.00 H new ATOM 0 HB VAL A 31 12.698 21.671 13.196 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.120 20.322 11.220 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.888 19.412 12.732 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.481 20.078 11.870 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.814 22.774 11.180 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.164 22.631 11.830 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.362 23.648 12.663 1.00 0.00 H new ATOM 462 N LYS A 32 10.961 23.521 15.482 1.00 0.00 N ATOM 463 CA LYS A 32 11.500 24.441 16.477 1.00 0.00 C ATOM 464 C LYS A 32 10.720 24.346 17.784 1.00 0.00 C ATOM 465 O LYS A 32 11.188 24.797 18.830 1.00 0.00 O ATOM 466 CB LYS A 32 11.459 25.877 15.949 1.00 0.00 C ATOM 467 CG LYS A 32 12.359 26.832 16.715 1.00 0.00 C ATOM 468 CD LYS A 32 13.653 27.100 15.966 1.00 0.00 C ATOM 469 CE LYS A 32 14.793 26.245 16.499 1.00 0.00 C ATOM 470 NZ LYS A 32 15.963 26.245 15.578 1.00 0.00 N ATOM 0 H LYS A 32 10.165 23.886 14.959 1.00 0.00 H new ATOM 0 HA LYS A 32 12.535 24.161 16.671 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.752 25.878 14.899 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.433 26.243 15.994 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.834 27.772 16.884 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.585 26.413 17.695 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.509 26.896 14.905 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.915 28.154 16.056 1.00 0.00 H new ATOM 0 HE2 LYS A 32 15.100 26.617 17.476 1.00 0.00 H new ATOM 0 HE3 LYS A 32 14.444 25.223 16.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 16.718 25.651 15.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.677 25.866 14.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.312 27.217 15.461 1.00 0.00 H new ATOM 484 N GLU A 33 9.531 23.756 17.717 1.00 0.00 N ATOM 485 CA GLU A 33 8.688 23.602 18.897 1.00 0.00 C ATOM 486 C GLU A 33 9.257 22.546 19.839 1.00 0.00 C ATOM 487 O GLU A 33 9.307 22.743 21.053 1.00 0.00 O ATOM 488 CB GLU A 33 7.264 23.222 18.487 1.00 0.00 C ATOM 489 CG GLU A 33 6.266 24.359 18.624 1.00 0.00 C ATOM 490 CD GLU A 33 6.140 24.856 20.051 1.00 0.00 C ATOM 491 OE1 GLU A 33 5.859 24.029 20.944 1.00 0.00 O ATOM 492 OE2 GLU A 33 6.322 26.071 20.275 1.00 0.00 O ATOM 0 H GLU A 33 9.130 23.377 16.859 1.00 0.00 H new ATOM 0 HA GLU A 33 8.665 24.557 19.422 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.272 22.880 17.452 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.931 22.383 19.097 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.571 25.185 17.981 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.290 24.025 18.272 1.00 0.00 H new ATOM 499 N SER A 34 9.686 21.424 19.270 1.00 0.00 N ATOM 500 CA SER A 34 10.249 20.333 20.058 1.00 0.00 C ATOM 501 C SER A 34 11.464 19.730 19.361 1.00 0.00 C ATOM 502 O SER A 34 11.970 20.281 18.384 1.00 0.00 O ATOM 503 CB SER A 34 9.194 19.251 20.297 1.00 0.00 C ATOM 504 OG SER A 34 9.097 18.928 21.673 1.00 0.00 O ATOM 0 H SER A 34 9.655 21.246 18.266 1.00 0.00 H new ATOM 0 HA SER A 34 10.567 20.738 21.019 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.226 19.595 19.932 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.450 18.357 19.728 1.00 0.00 H new ATOM 0 HG SER A 34 8.415 18.236 21.799 1.00 0.00 H new ATOM 510 N GLU A 35 11.927 18.592 19.871 1.00 0.00 N ATOM 511 CA GLU A 35 13.083 17.914 19.298 1.00 0.00 C ATOM 512 C GLU A 35 12.691 16.549 18.740 1.00 0.00 C ATOM 513 O GLU A 35 13.545 15.693 18.508 1.00 0.00 O ATOM 514 CB GLU A 35 14.180 17.750 20.352 1.00 0.00 C ATOM 515 CG GLU A 35 14.234 18.889 21.357 1.00 0.00 C ATOM 516 CD GLU A 35 15.473 18.838 22.231 1.00 0.00 C ATOM 517 OE1 GLU A 35 16.394 18.058 21.910 1.00 0.00 O ATOM 518 OE2 GLU A 35 15.520 19.578 23.235 1.00 0.00 O ATOM 0 H GLU A 35 11.519 18.121 20.679 1.00 0.00 H new ATOM 0 HA GLU A 35 13.463 18.526 18.480 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.022 16.813 20.886 1.00 0.00 H new ATOM 0 HB3 GLU A 35 15.145 17.673 19.851 1.00 0.00 H new ATOM 0 HG2 GLU A 35 14.208 19.840 20.825 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.347 18.853 21.989 1.00 0.00 H new ATOM 525 N SER A 36 11.394 16.354 18.526 1.00 0.00 N ATOM 526 CA SER A 36 10.888 15.092 17.999 1.00 0.00 C ATOM 527 C SER A 36 10.224 15.298 16.641 1.00 0.00 C ATOM 528 O SER A 36 10.254 14.416 15.782 1.00 0.00 O ATOM 529 CB SER A 36 9.890 14.470 18.978 1.00 0.00 C ATOM 530 OG SER A 36 10.069 13.067 19.065 1.00 0.00 O ATOM 0 H SER A 36 10.675 17.053 18.709 1.00 0.00 H new ATOM 0 HA SER A 36 11.732 14.415 17.872 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.015 14.918 19.964 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.873 14.691 18.655 1.00 0.00 H new ATOM 0 HG SER A 36 9.421 12.693 19.698 1.00 0.00 H new ATOM 536 N TYR A 37 9.624 16.469 16.454 1.00 0.00 N ATOM 537 CA TYR A 37 8.950 16.791 15.202 1.00 0.00 C ATOM 538 C TYR A 37 9.955 17.221 14.138 1.00 0.00 C ATOM 539 O TYR A 37 10.744 18.143 14.347 1.00 0.00 O ATOM 540 CB TYR A 37 7.920 17.900 15.424 1.00 0.00 C ATOM 541 CG TYR A 37 6.944 17.605 16.540 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.768 16.906 16.296 1.00 0.00 C ATOM 543 CD2 TYR A 37 7.198 18.024 17.841 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.874 16.635 17.312 1.00 0.00 C ATOM 545 CE2 TYR A 37 6.310 17.756 18.864 1.00 0.00 C ATOM 546 CZ TYR A 37 5.149 17.062 18.595 1.00 0.00 C ATOM 547 OH TYR A 37 4.261 16.792 19.611 1.00 0.00 O ATOM 0 H TYR A 37 9.591 17.210 17.154 1.00 0.00 H new ATOM 0 HA TYR A 37 8.439 15.894 14.852 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.443 18.830 15.646 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.365 18.059 14.500 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.550 16.569 15.293 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.106 18.569 18.055 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.964 16.092 17.104 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.524 18.088 19.869 1.00 0.00 H new ATOM 0 HH TYR A 37 4.604 17.160 20.452 1.00 0.00 H new ATOM 557 N THR A 38 9.920 16.546 12.993 1.00 0.00 N ATOM 558 CA THR A 38 10.827 16.856 11.895 1.00 0.00 C ATOM 559 C THR A 38 10.055 17.241 10.637 1.00 0.00 C ATOM 560 O THR A 38 10.513 17.006 9.520 1.00 0.00 O ATOM 561 CB THR A 38 11.747 15.663 11.573 1.00 0.00 C ATOM 562 OG1 THR A 38 12.839 16.095 10.753 1.00 0.00 O ATOM 563 CG2 THR A 38 10.977 14.561 10.862 1.00 0.00 C ATOM 0 H THR A 38 9.273 15.781 12.802 1.00 0.00 H new ATOM 0 HA THR A 38 11.437 17.700 12.217 1.00 0.00 H new ATOM 0 HB THR A 38 12.132 15.266 12.512 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.491 16.563 9.965 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.648 13.730 10.645 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.165 14.214 11.501 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.566 14.948 9.930 1.00 0.00 H new ATOM 571 N GLY A 39 8.881 17.836 10.828 1.00 0.00 N ATOM 572 CA GLY A 39 8.066 18.245 9.699 1.00 0.00 C ATOM 573 C GLY A 39 6.797 18.954 10.128 1.00 0.00 C ATOM 574 O GLY A 39 6.459 18.976 11.311 1.00 0.00 O ATOM 0 H GLY A 39 8.480 18.042 11.743 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.647 18.905 9.055 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.806 17.368 9.106 1.00 0.00 H new ATOM 578 N GLY A 40 6.091 19.538 9.164 1.00 0.00 N ATOM 579 CA GLY A 40 4.861 20.245 9.468 1.00 0.00 C ATOM 580 C GLY A 40 4.243 20.887 8.243 1.00 0.00 C ATOM 581 O GLY A 40 4.950 21.433 7.395 1.00 0.00 O ATOM 0 H GLY A 40 6.350 19.534 8.177 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.146 19.551 9.910 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.062 21.013 10.214 1.00 0.00 H new ATOM 585 N PHE A 41 2.919 20.822 8.146 1.00 0.00 N ATOM 586 CA PHE A 41 2.206 21.399 7.013 1.00 0.00 C ATOM 587 C PHE A 41 1.100 22.337 7.488 1.00 0.00 C ATOM 588 O PHE A 41 0.523 22.144 8.559 1.00 0.00 O ATOM 589 CB PHE A 41 1.611 20.292 6.140 1.00 0.00 C ATOM 590 CG PHE A 41 2.454 19.956 4.943 1.00 0.00 C ATOM 591 CD1 PHE A 41 3.764 19.534 5.098 1.00 0.00 C ATOM 592 CD2 PHE A 41 1.935 20.061 3.662 1.00 0.00 C ATOM 593 CE1 PHE A 41 4.542 19.225 3.998 1.00 0.00 C ATOM 594 CE2 PHE A 41 2.707 19.753 2.558 1.00 0.00 C ATOM 595 CZ PHE A 41 4.012 19.333 2.726 1.00 0.00 C ATOM 0 H PHE A 41 2.318 20.375 8.839 1.00 0.00 H new ATOM 0 HA PHE A 41 2.918 21.975 6.422 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.478 19.395 6.745 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.621 20.598 5.803 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.182 19.445 6.090 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.915 20.388 3.525 1.00 0.00 H new ATOM 0 HE1 PHE A 41 5.563 18.900 4.132 1.00 0.00 H new ATOM 0 HE2 PHE A 41 2.291 19.841 1.565 1.00 0.00 H new ATOM 0 HZ PHE A 41 4.617 19.089 1.865 1.00 0.00 H new ATOM 605 N CYS A 42 0.809 23.354 6.683 1.00 0.00 N ATOM 606 CA CYS A 42 -0.227 24.324 7.019 1.00 0.00 C ATOM 607 C CYS A 42 -1.329 24.330 5.964 1.00 0.00 C ATOM 608 O CYS A 42 -1.059 24.208 4.770 1.00 0.00 O ATOM 609 CB CYS A 42 0.379 25.723 7.150 1.00 0.00 C ATOM 610 SG CYS A 42 0.100 26.505 8.771 1.00 0.00 S ATOM 0 H CYS A 42 1.276 23.528 5.793 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.666 24.035 7.974 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.452 25.661 6.968 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.039 26.363 6.373 1.00 0.00 H new ATOM 615 N ASN A 43 -2.571 24.475 6.414 1.00 0.00 N ATOM 616 CA ASN A 43 -3.714 24.498 5.509 1.00 0.00 C ATOM 617 C ASN A 43 -4.788 25.457 6.013 1.00 0.00 C ATOM 618 O ASN A 43 -5.081 25.505 7.207 1.00 0.00 O ATOM 619 CB ASN A 43 -4.300 23.092 5.359 1.00 0.00 C ATOM 620 CG ASN A 43 -4.179 22.564 3.942 1.00 0.00 C ATOM 621 OD1 ASN A 43 -3.111 22.119 3.522 1.00 0.00 O ATOM 622 ND2 ASN A 43 -5.278 22.612 3.198 1.00 0.00 N ATOM 0 H ASN A 43 -2.811 24.578 7.400 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.368 24.847 4.536 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.789 22.413 6.042 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -5.350 23.106 5.650 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.258 22.271 2.237 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -6.142 22.989 3.588 1.00 0.00 H new ATOM 629 N GLY A 44 -5.372 26.219 5.093 1.00 0.00 N ATOM 630 CA GLY A 44 -6.407 27.166 5.464 1.00 0.00 C ATOM 631 C GLY A 44 -7.802 26.604 5.276 1.00 0.00 C ATOM 632 O GLY A 44 -8.239 26.374 4.148 1.00 0.00 O ATOM 0 H GLY A 44 -5.147 26.197 4.098 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.273 27.456 6.506 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.299 28.070 4.865 1.00 0.00 H new ATOM 636 N ARG A 45 -8.502 26.380 6.383 1.00 0.00 N ATOM 637 CA ARG A 45 -9.855 25.838 6.335 1.00 0.00 C ATOM 638 C ARG A 45 -10.737 26.482 7.400 1.00 0.00 C ATOM 639 O ARG A 45 -10.255 27.074 8.366 1.00 0.00 O ATOM 640 CB ARG A 45 -9.826 24.321 6.530 1.00 0.00 C ATOM 641 CG ARG A 45 -9.697 23.542 5.231 1.00 0.00 C ATOM 642 CD ARG A 45 -9.674 22.042 5.481 1.00 0.00 C ATOM 643 NE ARG A 45 -10.923 21.567 6.071 1.00 0.00 N ATOM 644 CZ ARG A 45 -12.036 21.369 5.374 1.00 0.00 C ATOM 645 NH1 ARG A 45 -12.057 21.604 4.070 1.00 0.00 N ATOM 646 NH2 ARG A 45 -13.133 20.935 5.983 1.00 0.00 N ATOM 0 H ARG A 45 -8.155 26.565 7.324 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.276 26.064 5.355 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -8.992 24.063 7.183 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -10.738 24.011 7.040 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.530 23.790 4.573 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -8.784 23.840 4.716 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -9.496 21.520 4.541 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.844 21.797 6.144 1.00 0.00 H new ATOM 0 HE ARG A 45 -10.941 21.377 7.073 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -11.217 21.938 3.598 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -12.914 21.451 3.538 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -13.121 20.754 6.987 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -13.988 20.783 5.447 1.00 0.00 H new ATOM 660 N PRO A 46 -12.061 26.365 7.222 1.00 0.00 N ATOM 661 CA PRO A 46 -13.039 26.929 8.158 1.00 0.00 C ATOM 662 C PRO A 46 -13.054 26.194 9.493 1.00 0.00 C ATOM 663 O PRO A 46 -12.796 24.992 9.571 1.00 0.00 O ATOM 664 CB PRO A 46 -14.373 26.746 7.431 1.00 0.00 C ATOM 665 CG PRO A 46 -14.149 25.594 6.513 1.00 0.00 C ATOM 666 CD PRO A 46 -12.707 25.673 6.094 1.00 0.00 C ATOM 0 HA PRO A 46 -12.813 27.966 8.407 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -15.182 26.542 8.133 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.650 27.644 6.879 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.359 24.649 7.014 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.810 25.650 5.648 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.281 24.683 5.933 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.589 26.226 5.162 1.00 0.00 H new ATOM 674 N PRO A 47 -13.365 26.929 10.571 1.00 0.00 N ATOM 675 CA PRO A 47 -13.674 28.360 10.491 1.00 0.00 C ATOM 676 C PRO A 47 -12.447 29.199 10.151 1.00 0.00 C ATOM 677 O PRO A 47 -12.492 30.050 9.262 1.00 0.00 O ATOM 678 CB PRO A 47 -14.176 28.693 11.898 1.00 0.00 C ATOM 679 CG PRO A 47 -13.544 27.671 12.779 1.00 0.00 C ATOM 680 CD PRO A 47 -13.438 26.420 11.951 1.00 0.00 C ATOM 0 HA PRO A 47 -14.395 28.578 9.703 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.888 29.702 12.192 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -15.264 28.644 11.952 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -12.561 28.000 13.116 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -14.146 27.499 13.671 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -12.554 25.839 12.212 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -14.301 25.769 12.094 1.00 0.00 H new ATOM 688 N PHE A 48 -11.352 28.954 10.862 1.00 0.00 N ATOM 689 CA PHE A 48 -10.113 29.688 10.635 1.00 0.00 C ATOM 690 C PHE A 48 -8.988 28.743 10.223 1.00 0.00 C ATOM 691 O PHE A 48 -9.060 27.535 10.453 1.00 0.00 O ATOM 692 CB PHE A 48 -9.712 30.456 11.896 1.00 0.00 C ATOM 693 CG PHE A 48 -8.847 29.661 12.833 1.00 0.00 C ATOM 694 CD1 PHE A 48 -9.215 28.382 13.219 1.00 0.00 C ATOM 695 CD2 PHE A 48 -7.667 30.192 13.327 1.00 0.00 C ATOM 696 CE1 PHE A 48 -8.422 27.649 14.081 1.00 0.00 C ATOM 697 CE2 PHE A 48 -6.869 29.464 14.189 1.00 0.00 C ATOM 698 CZ PHE A 48 -7.247 28.190 14.566 1.00 0.00 C ATOM 0 H PHE A 48 -11.297 28.253 11.601 1.00 0.00 H new ATOM 0 HA PHE A 48 -10.284 30.397 9.825 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -9.182 31.363 11.606 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -10.613 30.769 12.423 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -10.132 27.953 12.842 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -7.367 31.187 13.035 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -8.721 26.654 14.375 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -5.952 29.890 14.567 1.00 0.00 H new ATOM 0 HZ PHE A 48 -6.625 27.618 15.239 1.00 0.00 H new ATOM 708 N LYS A 49 -7.949 29.300 9.610 1.00 0.00 N ATOM 709 CA LYS A 49 -6.808 28.510 9.165 1.00 0.00 C ATOM 710 C LYS A 49 -6.233 27.689 10.315 1.00 0.00 C ATOM 711 O LYS A 49 -6.418 28.028 11.484 1.00 0.00 O ATOM 712 CB LYS A 49 -5.725 29.421 8.584 1.00 0.00 C ATOM 713 CG LYS A 49 -5.967 29.807 7.135 1.00 0.00 C ATOM 714 CD LYS A 49 -5.940 31.314 6.947 1.00 0.00 C ATOM 715 CE LYS A 49 -7.345 31.888 6.841 1.00 0.00 C ATOM 716 NZ LYS A 49 -7.374 33.137 6.031 1.00 0.00 N ATOM 0 H LYS A 49 -7.874 30.297 9.410 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.153 27.826 8.390 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.662 30.327 9.187 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.760 28.919 8.661 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.207 29.347 6.503 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.931 29.416 6.810 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.419 31.777 7.785 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.377 31.559 6.047 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -8.007 31.148 6.391 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.730 32.094 7.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -8.349 33.497 5.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.763 33.852 6.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -7.031 32.936 5.070 1.00 0.00 H new ATOM 730 N GLN A 50 -5.535 26.610 9.975 1.00 0.00 N ATOM 731 CA GLN A 50 -4.933 25.742 10.980 1.00 0.00 C ATOM 732 C GLN A 50 -3.662 25.091 10.446 1.00 0.00 C ATOM 733 O GLN A 50 -3.574 24.753 9.265 1.00 0.00 O ATOM 734 CB GLN A 50 -5.928 24.665 11.416 1.00 0.00 C ATOM 735 CG GLN A 50 -5.445 23.831 12.592 1.00 0.00 C ATOM 736 CD GLN A 50 -5.464 22.344 12.300 1.00 0.00 C ATOM 737 OE1 GLN A 50 -6.224 21.876 11.451 1.00 0.00 O ATOM 738 NE2 GLN A 50 -4.627 21.591 13.004 1.00 0.00 N ATOM 0 H GLN A 50 -5.373 26.316 9.012 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.670 26.354 11.843 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.872 25.140 11.682 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.130 24.005 10.572 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.431 24.133 12.854 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.073 24.035 13.459 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.015 22.021 13.698 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -4.596 20.583 12.851 1.00 0.00 H new ATOM 747 N CYS A 51 -2.679 24.917 11.323 1.00 0.00 N ATOM 748 CA CYS A 51 -1.411 24.307 10.941 1.00 0.00 C ATOM 749 C CYS A 51 -1.174 23.013 11.715 1.00 0.00 C ATOM 750 O CYS A 51 -1.449 22.934 12.912 1.00 0.00 O ATOM 751 CB CYS A 51 -0.257 25.280 11.188 1.00 0.00 C ATOM 752 SG CYS A 51 0.230 26.244 9.721 1.00 0.00 S ATOM 0 H CYS A 51 -2.736 25.190 12.304 1.00 0.00 H new ATOM 0 HA CYS A 51 -1.457 24.071 9.878 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -0.540 25.968 11.984 1.00 0.00 H new ATOM 0 HB3 CYS A 51 0.607 24.719 11.544 1.00 0.00 H new ATOM 757 N PHE A 52 -0.662 22.001 11.022 1.00 0.00 N ATOM 758 CA PHE A 52 -0.389 20.710 11.644 1.00 0.00 C ATOM 759 C PHE A 52 1.093 20.362 11.544 1.00 0.00 C ATOM 760 O PHE A 52 1.751 20.677 10.551 1.00 0.00 O ATOM 761 CB PHE A 52 -1.228 19.615 10.984 1.00 0.00 C ATOM 762 CG PHE A 52 -2.124 18.885 11.944 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.621 18.377 13.131 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.468 18.708 11.660 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.442 17.705 14.016 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.295 18.037 12.542 1.00 0.00 C ATOM 767 CZ PHE A 52 -3.781 17.535 13.722 1.00 0.00 C ATOM 0 H PHE A 52 -0.428 22.050 10.030 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.658 20.778 12.698 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.837 20.060 10.197 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.562 18.898 10.504 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.575 18.508 13.367 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.875 19.099 10.739 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.037 17.313 14.937 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.341 17.906 12.309 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.425 17.011 14.413 1.00 0.00 H new ATOM 777 N CYS A 53 1.613 19.709 12.578 1.00 0.00 N ATOM 778 CA CYS A 53 3.016 19.317 12.609 1.00 0.00 C ATOM 779 C CYS A 53 3.169 17.821 12.351 1.00 0.00 C ATOM 780 O CYS A 53 2.338 17.018 12.776 1.00 0.00 O ATOM 781 CB CYS A 53 3.639 19.680 13.958 1.00 0.00 C ATOM 782 SG CYS A 53 3.602 21.461 14.340 1.00 0.00 S ATOM 0 H CYS A 53 1.082 19.440 13.407 1.00 0.00 H new ATOM 0 HA CYS A 53 3.536 19.859 11.819 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.114 19.140 14.746 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.674 19.338 13.972 1.00 0.00 H new ATOM 787 N THR A 54 4.239 17.453 11.653 1.00 0.00 N ATOM 788 CA THR A 54 4.501 16.054 11.338 1.00 0.00 C ATOM 789 C THR A 54 5.787 15.573 12.000 1.00 0.00 C ATOM 790 O THR A 54 6.763 16.317 12.099 1.00 0.00 O ATOM 791 CB THR A 54 4.606 15.831 9.817 1.00 0.00 C ATOM 792 OG1 THR A 54 5.732 16.545 9.293 1.00 0.00 O ATOM 793 CG2 THR A 54 3.337 16.290 9.114 1.00 0.00 C ATOM 0 H THR A 54 4.938 18.104 11.295 1.00 0.00 H new ATOM 0 HA THR A 54 3.659 15.480 11.725 1.00 0.00 H new ATOM 0 HB THR A 54 4.737 14.764 9.637 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.792 16.397 8.326 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.434 16.123 8.041 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.486 15.725 9.494 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.180 17.352 9.303 1.00 0.00 H new ATOM 801 N LYS A 55 5.783 14.324 12.452 1.00 0.00 N ATOM 802 CA LYS A 55 6.950 13.741 13.104 1.00 0.00 C ATOM 803 C LYS A 55 7.101 12.269 12.735 1.00 0.00 C ATOM 804 O LYS A 55 6.150 11.608 12.319 1.00 0.00 O ATOM 805 CB LYS A 55 6.838 13.888 14.623 1.00 0.00 C ATOM 806 CG LYS A 55 6.045 12.775 15.285 1.00 0.00 C ATOM 807 CD LYS A 55 5.674 13.129 16.715 1.00 0.00 C ATOM 808 CE LYS A 55 6.314 12.172 17.710 1.00 0.00 C ATOM 809 NZ LYS A 55 5.439 11.002 17.996 1.00 0.00 N ATOM 0 H LYS A 55 4.983 13.695 12.379 1.00 0.00 H new ATOM 0 HA LYS A 55 7.834 14.277 12.757 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.840 13.914 15.052 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.368 14.844 14.853 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.139 12.581 14.711 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.630 11.856 15.277 1.00 0.00 H new ATOM 0 HD2 LYS A 55 5.992 14.149 16.933 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.590 13.102 16.828 1.00 0.00 H new ATOM 0 HE2 LYS A 55 7.269 11.824 17.316 1.00 0.00 H new ATOM 0 HE3 LYS A 55 6.527 12.702 18.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 5.911 10.374 18.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.537 11.332 18.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 5.257 10.481 17.114 1.00 0.00 H new ATOM 823 N PRO A 56 8.324 11.742 12.891 1.00 0.00 N ATOM 824 CA PRO A 56 8.628 10.341 12.582 1.00 0.00 C ATOM 825 C PRO A 56 7.978 9.376 13.568 1.00 0.00 C ATOM 826 O PRO A 56 8.634 8.866 14.477 1.00 0.00 O ATOM 827 CB PRO A 56 10.153 10.275 12.695 1.00 0.00 C ATOM 828 CG PRO A 56 10.512 11.381 13.627 1.00 0.00 C ATOM 829 CD PRO A 56 9.505 12.471 13.383 1.00 0.00 C ATOM 0 HA PRO A 56 8.247 10.047 11.604 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.480 9.310 13.082 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.628 10.407 11.723 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.479 11.044 14.663 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.525 11.736 13.439 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.284 13.025 14.295 1.00 0.00 H new ATOM 0 HD3 PRO A 56 9.865 13.194 12.651 1.00 0.00 H new ATOM 837 N CYS A 57 6.686 9.128 13.381 1.00 0.00 N ATOM 838 CA CYS A 57 5.947 8.223 14.254 1.00 0.00 C ATOM 839 C CYS A 57 6.666 6.883 14.382 1.00 0.00 C ATOM 840 O CYS A 57 7.610 6.599 13.644 1.00 0.00 O ATOM 841 CB CYS A 57 4.532 8.006 13.716 1.00 0.00 C ATOM 842 SG CYS A 57 3.259 7.859 15.011 1.00 0.00 S ATOM 0 H CYS A 57 6.129 9.541 12.633 1.00 0.00 H new ATOM 0 HA CYS A 57 5.887 8.679 15.242 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.273 8.837 13.059 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.521 7.102 13.106 1.00 0.00 H new