USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=12 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 17 LYS NZ :NH3+ -135:sc= -0.133 (180deg=0) USER MOD Set 1.2: A 50 GLN : amide:sc= -2.76! C(o=-2.9!,f=-3.5!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 34:sc= 0.0674 USER MOD Single : A 13 SER OG : rot -102:sc= 1.34 USER MOD Single : A 14 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.13) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc=-0.000429 X(o=-0.00043,f=-0.18) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.19 K(o=-1.2,f=-4.7!) USER MOD Single : A 32 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.0979) 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 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 67:sc= -1.1! USER MOD Single : A 42 CYS SG : rot 43:sc= -24.3! USER MOD Single : A 43 ASN : amide:sc= -0.0193 X(o=-0.019,f=-0.13) USER MOD Single : A 49 LYS NZ :NH3+ 161:sc= 0.00436 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= -2.43 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 8.018 5.734 9.297 1.00 0.00 N ATOM 89 CA PRO A 7 6.622 6.173 9.222 1.00 0.00 C ATOM 90 C PRO A 7 6.443 7.617 9.680 1.00 0.00 C ATOM 91 O PRO A 7 6.827 7.977 10.793 1.00 0.00 O ATOM 92 CB PRO A 7 5.898 5.217 10.174 1.00 0.00 C ATOM 93 CG PRO A 7 6.945 4.777 11.137 1.00 0.00 C ATOM 94 CD PRO A 7 8.232 4.739 10.361 1.00 0.00 C ATOM 0 HA PRO A 7 6.242 6.149 8.201 1.00 0.00 H new ATOM 0 HB2 PRO A 7 5.074 5.716 10.685 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.473 4.369 9.636 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.017 5.467 11.978 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.709 3.796 11.549 1.00 0.00 H new ATOM 0 HD2 PRO A 7 9.086 4.997 10.987 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.425 3.748 9.951 1.00 0.00 H new ATOM 102 N ILE A 8 5.859 8.439 8.814 1.00 0.00 N ATOM 103 CA ILE A 8 5.628 9.843 9.131 1.00 0.00 C ATOM 104 C ILE A 8 4.190 10.076 9.580 1.00 0.00 C ATOM 105 O ILE A 8 3.245 9.613 8.940 1.00 0.00 O ATOM 106 CB ILE A 8 5.931 10.749 7.924 1.00 0.00 C ATOM 107 CG1 ILE A 8 7.364 10.524 7.436 1.00 0.00 C ATOM 108 CG2 ILE A 8 5.715 12.210 8.291 1.00 0.00 C ATOM 109 CD1 ILE A 8 8.416 10.926 8.445 1.00 0.00 C ATOM 0 H ILE A 8 5.537 8.157 7.888 1.00 0.00 H new ATOM 0 HA ILE A 8 6.306 10.098 9.946 1.00 0.00 H new ATOM 0 HB ILE A 8 5.247 10.492 7.115 1.00 0.00 H new ATOM 0 HG12 ILE A 8 7.494 9.470 7.188 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.519 11.089 6.517 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.933 12.838 7.427 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.679 12.359 8.596 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.378 12.480 9.113 1.00 0.00 H new ATOM 0 HD11 ILE A 8 9.407 10.739 8.032 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.313 11.986 8.675 1.00 0.00 H new ATOM 0 HD13 ILE A 8 8.287 10.343 9.357 1.00 0.00 H new ATOM 121 N CYS A 9 4.030 10.799 10.683 1.00 0.00 N ATOM 122 CA CYS A 9 2.707 11.096 11.218 1.00 0.00 C ATOM 123 C CYS A 9 2.532 12.597 11.435 1.00 0.00 C ATOM 124 O CYS A 9 3.500 13.357 11.406 1.00 0.00 O ATOM 125 CB CYS A 9 2.487 10.351 12.536 1.00 0.00 C ATOM 126 SG CYS A 9 3.821 10.583 13.753 1.00 0.00 S ATOM 0 H CYS A 9 4.801 11.190 11.224 1.00 0.00 H new ATOM 0 HA CYS A 9 1.966 10.762 10.491 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.547 10.683 12.976 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.382 9.287 12.326 1.00 0.00 H new ATOM 131 N LYS A 10 1.291 13.017 11.653 1.00 0.00 N ATOM 132 CA LYS A 10 0.987 14.425 11.877 1.00 0.00 C ATOM 133 C LYS A 10 0.388 14.639 13.263 1.00 0.00 C ATOM 134 O LYS A 10 -0.461 13.867 13.709 1.00 0.00 O ATOM 135 CB LYS A 10 0.020 14.936 10.807 1.00 0.00 C ATOM 136 CG LYS A 10 -1.395 14.404 10.962 1.00 0.00 C ATOM 137 CD LYS A 10 -2.020 14.081 9.615 1.00 0.00 C ATOM 138 CE LYS A 10 -3.490 13.718 9.756 1.00 0.00 C ATOM 139 NZ LYS A 10 -3.753 12.306 9.363 1.00 0.00 N ATOM 0 H LYS A 10 0.478 12.401 11.679 1.00 0.00 H new ATOM 0 HA LYS A 10 1.919 14.986 11.813 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.004 16.025 10.842 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.399 14.657 9.824 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.382 13.508 11.582 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.007 15.142 11.481 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.918 14.939 8.950 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.482 13.253 9.152 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.805 13.872 10.788 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.090 14.385 9.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.766 12.098 9.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.476 12.165 8.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.200 11.668 9.971 1.00 0.00 H new ATOM 153 N SER A 11 0.834 15.693 13.939 1.00 0.00 N ATOM 154 CA SER A 11 0.343 16.007 15.276 1.00 0.00 C ATOM 155 C SER A 11 0.408 17.509 15.540 1.00 0.00 C ATOM 156 O SER A 11 1.278 18.205 15.016 1.00 0.00 O ATOM 157 CB SER A 11 1.158 15.256 16.331 1.00 0.00 C ATOM 158 OG SER A 11 0.535 14.032 16.680 1.00 0.00 O ATOM 0 H SER A 11 1.534 16.344 13.583 1.00 0.00 H new ATOM 0 HA SER A 11 -0.698 15.690 15.338 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.161 15.062 15.950 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.269 15.877 17.220 1.00 0.00 H new ATOM 0 HG SER A 11 0.090 13.655 15.892 1.00 0.00 H new ATOM 164 N ARG A 12 -0.518 18.000 16.356 1.00 0.00 N ATOM 165 CA ARG A 12 -0.567 19.419 16.690 1.00 0.00 C ATOM 166 C ARG A 12 0.358 19.734 17.861 1.00 0.00 C ATOM 167 O ARG A 12 0.316 19.068 18.896 1.00 0.00 O ATOM 168 CB ARG A 12 -1.999 19.835 17.031 1.00 0.00 C ATOM 169 CG ARG A 12 -2.588 19.080 18.211 1.00 0.00 C ATOM 170 CD ARG A 12 -4.015 18.634 17.931 1.00 0.00 C ATOM 171 NE ARG A 12 -4.085 17.223 17.560 1.00 0.00 N ATOM 172 CZ ARG A 12 -5.225 16.560 17.403 1.00 0.00 C ATOM 173 NH1 ARG A 12 -6.385 17.177 17.584 1.00 0.00 N ATOM 174 NH2 ARG A 12 -5.207 15.277 17.063 1.00 0.00 N ATOM 0 H ARG A 12 -1.245 17.437 16.798 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.229 19.983 15.821 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.016 20.903 17.249 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.632 19.678 16.158 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.970 18.210 18.432 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.571 19.716 19.096 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.629 18.807 18.815 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.434 19.241 17.128 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.210 16.719 17.413 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.403 18.163 17.844 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.259 16.665 17.463 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.317 14.799 16.922 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.083 14.769 16.943 1.00 0.00 H new ATOM 188 N SER A 13 1.193 20.754 17.691 1.00 0.00 N ATOM 189 CA SER A 13 2.132 21.156 18.732 1.00 0.00 C ATOM 190 C SER A 13 1.711 22.479 19.363 1.00 0.00 C ATOM 191 O SER A 13 2.474 23.098 20.105 1.00 0.00 O ATOM 192 CB SER A 13 3.544 21.279 18.155 1.00 0.00 C ATOM 193 OG SER A 13 3.729 22.535 17.525 1.00 0.00 O ATOM 0 H SER A 13 1.239 21.317 16.842 1.00 0.00 H new ATOM 0 HA SER A 13 2.129 20.388 19.505 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.278 21.156 18.952 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.718 20.479 17.436 1.00 0.00 H new ATOM 0 HG SER A 13 3.663 22.426 16.553 1.00 0.00 H new ATOM 199 N HIS A 14 0.489 22.908 19.062 1.00 0.00 N ATOM 200 CA HIS A 14 -0.036 24.158 19.600 1.00 0.00 C ATOM 201 C HIS A 14 0.948 25.302 19.375 1.00 0.00 C ATOM 202 O HIS A 14 1.880 25.184 18.580 1.00 0.00 O ATOM 203 CB HIS A 14 -0.333 24.012 21.092 1.00 0.00 C ATOM 204 CG HIS A 14 -1.636 24.622 21.507 1.00 0.00 C ATOM 205 ND1 HIS A 14 -1.808 25.293 22.699 1.00 0.00 N ATOM 206 CD2 HIS A 14 -2.835 24.661 20.879 1.00 0.00 C ATOM 207 CE1 HIS A 14 -3.056 25.717 22.788 1.00 0.00 C ATOM 208 NE2 HIS A 14 -3.700 25.347 21.696 1.00 0.00 N ATOM 0 H HIS A 14 -0.155 22.409 18.449 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.962 24.390 19.074 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.338 22.953 21.351 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.473 24.475 21.661 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.068 24.233 19.915 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -3.478 26.272 23.613 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -4.681 25.539 21.492 1.00 0.00 H new ATOM 216 N GLU A 15 0.733 26.409 20.079 1.00 0.00 N ATOM 217 CA GLU A 15 1.601 27.574 19.954 1.00 0.00 C ATOM 218 C GLU A 15 1.369 28.285 18.623 1.00 0.00 C ATOM 219 O GLU A 15 0.842 29.397 18.585 1.00 0.00 O ATOM 220 CB GLU A 15 3.069 27.160 20.074 1.00 0.00 C ATOM 221 CG GLU A 15 3.823 27.900 21.166 1.00 0.00 C ATOM 222 CD GLU A 15 4.103 29.346 20.804 1.00 0.00 C ATOM 223 OE1 GLU A 15 4.087 29.670 19.598 1.00 0.00 O ATOM 224 OE2 GLU A 15 4.336 30.153 21.728 1.00 0.00 O ATOM 0 H GLU A 15 -0.034 26.523 20.741 1.00 0.00 H new ATOM 0 HA GLU A 15 1.359 28.264 20.762 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.121 26.089 20.270 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.566 27.334 19.119 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.244 27.866 22.089 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.766 27.389 21.362 1.00 0.00 H new ATOM 231 N TYR A 16 1.766 27.635 17.535 1.00 0.00 N ATOM 232 CA TYR A 16 1.605 28.204 16.203 1.00 0.00 C ATOM 233 C TYR A 16 0.297 27.742 15.567 1.00 0.00 C ATOM 234 O TYR A 16 0.230 27.500 14.362 1.00 0.00 O ATOM 235 CB TYR A 16 2.785 27.813 15.312 1.00 0.00 C ATOM 236 CG TYR A 16 3.353 28.967 14.517 1.00 0.00 C ATOM 237 CD1 TYR A 16 4.242 29.864 15.096 1.00 0.00 C ATOM 238 CD2 TYR A 16 3.000 29.161 13.187 1.00 0.00 C ATOM 239 CE1 TYR A 16 4.762 30.920 14.374 1.00 0.00 C ATOM 240 CE2 TYR A 16 3.517 30.213 12.457 1.00 0.00 C ATOM 241 CZ TYR A 16 4.397 31.090 13.055 1.00 0.00 C ATOM 242 OH TYR A 16 4.914 32.141 12.331 1.00 0.00 O ATOM 0 H TYR A 16 2.202 26.713 17.550 1.00 0.00 H new ATOM 0 HA TYR A 16 1.577 29.289 16.301 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.573 27.388 15.933 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.466 27.031 14.623 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.531 29.733 16.128 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.309 28.477 12.716 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.451 31.609 14.840 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.234 30.348 11.424 1.00 0.00 H new ATOM 0 HH TYR A 16 4.557 32.117 11.419 1.00 0.00 H new ATOM 252 N LYS A 17 -0.741 27.623 16.387 1.00 0.00 N ATOM 253 CA LYS A 17 -2.049 27.192 15.908 1.00 0.00 C ATOM 254 C LYS A 17 -2.974 28.388 15.700 1.00 0.00 C ATOM 255 O LYS A 17 -3.312 29.095 16.648 1.00 0.00 O ATOM 256 CB LYS A 17 -2.681 26.212 16.899 1.00 0.00 C ATOM 257 CG LYS A 17 -2.331 24.759 16.625 1.00 0.00 C ATOM 258 CD LYS A 17 -3.044 24.238 15.388 1.00 0.00 C ATOM 259 CE LYS A 17 -4.519 23.988 15.658 1.00 0.00 C ATOM 260 NZ LYS A 17 -4.874 22.549 15.513 1.00 0.00 N ATOM 0 H LYS A 17 -0.702 27.819 17.387 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.910 26.691 14.950 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.359 26.470 17.908 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.764 26.328 16.871 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.253 24.662 16.493 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.603 24.149 17.487 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.939 24.958 14.576 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.572 23.313 15.057 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.765 24.323 16.666 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.120 24.581 14.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.755 22.462 14.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.109 22.051 15.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.006 22.128 16.455 1.00 0.00 H new ATOM 315 N ILE A 21 0.147 30.461 7.101 1.00 0.00 N ATOM 316 CA ILE A 21 -0.402 30.236 5.770 1.00 0.00 C ATOM 317 C ILE A 21 0.587 29.482 4.888 1.00 0.00 C ATOM 318 O ILE A 21 0.198 28.629 4.091 1.00 0.00 O ATOM 319 CB ILE A 21 -0.776 31.563 5.084 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.702 32.384 5.984 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.436 31.297 3.739 1.00 0.00 C ATOM 322 CD1 ILE A 21 -3.043 31.728 6.231 1.00 0.00 C ATOM 0 HA ILE A 21 -1.303 29.636 5.897 1.00 0.00 H new ATOM 0 HB ILE A 21 0.136 32.136 4.913 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.208 32.554 6.941 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.863 33.362 5.530 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.694 32.245 3.267 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.747 30.748 3.098 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.341 30.707 3.888 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.647 32.366 6.877 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.557 31.583 5.281 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.892 30.762 6.714 1.00 0.00 H new ATOM 334 N GLN A 22 1.869 29.803 5.037 1.00 0.00 N ATOM 335 CA GLN A 22 2.914 29.155 4.254 1.00 0.00 C ATOM 336 C GLN A 22 3.284 27.803 4.854 1.00 0.00 C ATOM 337 O GLN A 22 3.616 27.707 6.035 1.00 0.00 O ATOM 338 CB GLN A 22 4.153 30.050 4.178 1.00 0.00 C ATOM 339 CG GLN A 22 4.010 31.205 3.201 1.00 0.00 C ATOM 340 CD GLN A 22 3.380 32.430 3.833 1.00 0.00 C ATOM 341 OE1 GLN A 22 3.848 32.924 4.859 1.00 0.00 O ATOM 342 NE2 GLN A 22 2.311 32.928 3.222 1.00 0.00 N ATOM 0 H GLN A 22 2.208 30.507 5.692 1.00 0.00 H new ATOM 0 HA GLN A 22 2.531 28.992 3.247 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.365 30.448 5.170 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.011 29.444 3.888 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.993 31.468 2.809 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.404 30.886 2.353 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.957 32.487 2.373 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.844 33.752 3.601 1.00 0.00 H new ATOM 351 N ASP A 23 3.225 26.761 4.032 1.00 0.00 N ATOM 352 CA ASP A 23 3.555 25.413 4.482 1.00 0.00 C ATOM 353 C ASP A 23 4.979 25.355 5.024 1.00 0.00 C ATOM 354 O ASP A 23 5.242 24.709 6.038 1.00 0.00 O ATOM 355 CB ASP A 23 3.392 24.415 3.334 1.00 0.00 C ATOM 356 CG ASP A 23 4.245 24.771 2.132 1.00 0.00 C ATOM 357 OD1 ASP A 23 3.802 25.605 1.315 1.00 0.00 O ATOM 358 OD2 ASP A 23 5.356 24.215 2.009 1.00 0.00 O ATOM 0 H ASP A 23 2.952 26.823 3.051 1.00 0.00 H new ATOM 0 HA ASP A 23 2.868 25.146 5.285 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.659 23.418 3.683 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.345 24.378 3.034 1.00 0.00 H new ATOM 363 N MET A 24 5.896 26.033 4.341 1.00 0.00 N ATOM 364 CA MET A 24 7.294 26.058 4.755 1.00 0.00 C ATOM 365 C MET A 24 7.431 26.596 6.175 1.00 0.00 C ATOM 366 O MET A 24 8.118 26.006 7.009 1.00 0.00 O ATOM 367 CB MET A 24 8.118 26.913 3.791 1.00 0.00 C ATOM 368 CG MET A 24 9.427 26.265 3.370 1.00 0.00 C ATOM 369 SD MET A 24 9.796 26.515 1.623 1.00 0.00 S ATOM 370 CE MET A 24 11.118 25.330 1.383 1.00 0.00 C ATOM 0 H MET A 24 5.696 26.572 3.499 1.00 0.00 H new ATOM 0 HA MET A 24 7.671 25.036 4.735 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.522 27.120 2.902 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.332 27.873 4.262 1.00 0.00 H new ATOM 0 HG2 MET A 24 10.240 26.673 3.971 1.00 0.00 H new ATOM 0 HG3 MET A 24 9.382 25.196 3.578 1.00 0.00 H new ATOM 0 HE1 MET A 24 11.455 25.365 0.347 1.00 0.00 H new ATOM 0 HE2 MET A 24 11.950 25.574 2.043 1.00 0.00 H new ATOM 0 HE3 MET A 24 10.755 24.328 1.613 1.00 0.00 H new ATOM 380 N ASP A 25 6.773 27.719 6.443 1.00 0.00 N ATOM 381 CA ASP A 25 6.821 28.337 7.764 1.00 0.00 C ATOM 382 C ASP A 25 6.256 27.397 8.824 1.00 0.00 C ATOM 383 O ASP A 25 6.875 27.173 9.865 1.00 0.00 O ATOM 384 CB ASP A 25 6.042 29.653 7.763 1.00 0.00 C ATOM 385 CG ASP A 25 6.854 30.806 7.208 1.00 0.00 C ATOM 386 OD1 ASP A 25 7.639 30.578 6.264 1.00 0.00 O ATOM 387 OD2 ASP A 25 6.705 31.937 7.717 1.00 0.00 O ATOM 0 H ASP A 25 6.200 28.220 5.764 1.00 0.00 H new ATOM 0 HA ASP A 25 7.864 28.542 8.005 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.134 29.534 7.172 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.731 29.888 8.781 1.00 0.00 H new ATOM 392 N CYS A 26 5.076 26.849 8.553 1.00 0.00 N ATOM 393 CA CYS A 26 4.425 25.934 9.484 1.00 0.00 C ATOM 394 C CYS A 26 5.345 24.767 9.831 1.00 0.00 C ATOM 395 O CYS A 26 5.286 24.224 10.934 1.00 0.00 O ATOM 396 CB CYS A 26 3.119 25.408 8.885 1.00 0.00 C ATOM 397 SG CYS A 26 1.622 26.196 9.560 1.00 0.00 S ATOM 0 H CYS A 26 4.551 27.023 7.696 1.00 0.00 H new ATOM 0 HA CYS A 26 4.202 26.483 10.399 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.140 25.558 7.806 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.060 24.333 9.057 1.00 0.00 H new ATOM 402 N ASN A 27 6.194 24.387 8.883 1.00 0.00 N ATOM 403 CA ASN A 27 7.126 23.284 9.088 1.00 0.00 C ATOM 404 C ASN A 27 8.214 23.670 10.085 1.00 0.00 C ATOM 405 O ASN A 27 8.462 22.956 11.056 1.00 0.00 O ATOM 406 CB ASN A 27 7.761 22.871 7.758 1.00 0.00 C ATOM 407 CG ASN A 27 8.517 21.561 7.861 1.00 0.00 C ATOM 408 OD1 ASN A 27 7.951 20.487 7.658 1.00 0.00 O ATOM 409 ND2 ASN A 27 9.804 21.644 8.179 1.00 0.00 N ATOM 0 H ASN A 27 6.256 24.826 7.965 1.00 0.00 H new ATOM 0 HA ASN A 27 6.568 22.440 9.494 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.983 22.780 7.000 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.441 23.655 7.424 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.364 20.796 8.264 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.232 22.556 8.339 1.00 0.00 H new ATOM 416 N ALA A 28 8.860 24.805 9.839 1.00 0.00 N ATOM 417 CA ALA A 28 9.919 25.288 10.716 1.00 0.00 C ATOM 418 C ALA A 28 9.372 25.638 12.096 1.00 0.00 C ATOM 419 O ALA A 28 10.064 25.493 13.103 1.00 0.00 O ATOM 420 CB ALA A 28 10.608 26.495 10.097 1.00 0.00 C ATOM 0 H ALA A 28 8.668 25.408 9.039 1.00 0.00 H new ATOM 0 HA ALA A 28 10.650 24.489 10.836 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.397 26.845 10.763 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.042 26.214 9.137 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.880 27.292 9.947 1.00 0.00 H new ATOM 426 N ALA A 29 8.127 26.101 12.133 1.00 0.00 N ATOM 427 CA ALA A 29 7.487 26.471 13.390 1.00 0.00 C ATOM 428 C ALA A 29 7.446 25.291 14.354 1.00 0.00 C ATOM 429 O ALA A 29 7.731 25.436 15.543 1.00 0.00 O ATOM 430 CB ALA A 29 6.081 26.994 13.132 1.00 0.00 C ATOM 0 H ALA A 29 7.542 26.229 11.308 1.00 0.00 H new ATOM 0 HA ALA A 29 8.078 27.262 13.851 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.615 27.267 14.079 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.132 27.871 12.487 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.488 26.219 12.645 1.00 0.00 H new ATOM 436 N CYS A 30 7.089 24.121 13.834 1.00 0.00 N ATOM 437 CA CYS A 30 7.009 22.914 14.648 1.00 0.00 C ATOM 438 C CYS A 30 8.401 22.449 15.069 1.00 0.00 C ATOM 439 O CYS A 30 8.699 22.347 16.259 1.00 0.00 O ATOM 440 CB CYS A 30 6.298 21.800 13.878 1.00 0.00 C ATOM 441 SG CYS A 30 4.654 22.265 13.246 1.00 0.00 S ATOM 0 H CYS A 30 6.850 23.983 12.852 1.00 0.00 H new ATOM 0 HA CYS A 30 6.436 23.148 15.545 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.925 21.495 13.040 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.193 20.933 14.530 1.00 0.00 H new ATOM 446 N VAL A 31 9.248 22.169 14.084 1.00 0.00 N ATOM 447 CA VAL A 31 10.608 21.716 14.351 1.00 0.00 C ATOM 448 C VAL A 31 11.340 22.687 15.269 1.00 0.00 C ATOM 449 O VAL A 31 12.278 22.309 15.971 1.00 0.00 O ATOM 450 CB VAL A 31 11.412 21.554 13.047 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.166 20.184 12.434 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.057 22.659 12.063 1.00 0.00 C ATOM 0 H VAL A 31 9.017 22.248 13.094 1.00 0.00 H new ATOM 0 HA VAL A 31 10.528 20.746 14.842 1.00 0.00 H new ATOM 0 HB VAL A 31 12.473 21.634 13.282 1.00 0.00 H new ATOM 0 HG11 VAL A 31 11.742 20.088 11.514 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.474 19.410 13.137 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.105 20.070 12.211 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.634 22.530 11.147 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.993 22.612 11.831 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.290 23.628 12.505 1.00 0.00 H new ATOM 462 N LYS A 32 10.906 23.943 15.261 1.00 0.00 N ATOM 463 CA LYS A 32 11.518 24.971 16.094 1.00 0.00 C ATOM 464 C LYS A 32 10.778 25.107 17.421 1.00 0.00 C ATOM 465 O LYS A 32 11.329 25.609 18.400 1.00 0.00 O ATOM 466 CB LYS A 32 11.524 26.314 15.361 1.00 0.00 C ATOM 467 CG LYS A 32 12.434 27.350 15.998 1.00 0.00 C ATOM 468 CD LYS A 32 13.775 27.428 15.288 1.00 0.00 C ATOM 469 CE LYS A 32 14.848 26.653 16.036 1.00 0.00 C ATOM 470 NZ LYS A 32 15.252 27.339 17.295 1.00 0.00 N ATOM 0 H LYS A 32 10.131 24.274 14.686 1.00 0.00 H new ATOM 0 HA LYS A 32 12.546 24.672 16.300 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.836 26.154 14.329 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.507 26.706 15.329 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.950 28.326 15.971 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.591 27.101 17.048 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.676 27.032 14.277 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.077 28.471 15.193 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.479 25.654 16.269 1.00 0.00 H new ATOM 0 HE3 LYS A 32 15.720 26.529 15.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 16.160 26.954 17.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.352 28.359 17.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.526 27.184 18.023 1.00 0.00 H new ATOM 484 N GLU A 33 9.527 24.656 17.445 1.00 0.00 N ATOM 485 CA GLU A 33 8.713 24.729 18.653 1.00 0.00 C ATOM 486 C GLU A 33 9.164 23.690 19.676 1.00 0.00 C ATOM 487 O GLU A 33 9.278 23.984 20.866 1.00 0.00 O ATOM 488 CB GLU A 33 7.236 24.518 18.313 1.00 0.00 C ATOM 489 CG GLU A 33 6.438 25.808 18.241 1.00 0.00 C ATOM 490 CD GLU A 33 6.389 26.539 19.568 1.00 0.00 C ATOM 491 OE1 GLU A 33 6.388 25.862 20.618 1.00 0.00 O ATOM 492 OE2 GLU A 33 6.353 27.787 19.558 1.00 0.00 O ATOM 0 H GLU A 33 9.056 24.237 16.643 1.00 0.00 H new ATOM 0 HA GLU A 33 8.840 25.721 19.087 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.162 24.001 17.356 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.789 23.865 19.063 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.877 26.461 17.487 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.422 25.584 17.916 1.00 0.00 H new ATOM 499 N SER A 34 9.419 22.474 19.203 1.00 0.00 N ATOM 500 CA SER A 34 9.853 21.390 20.076 1.00 0.00 C ATOM 501 C SER A 34 11.068 20.675 19.492 1.00 0.00 C ATOM 502 O SER A 34 11.668 21.141 18.524 1.00 0.00 O ATOM 503 CB SER A 34 8.714 20.391 20.290 1.00 0.00 C ATOM 504 OG SER A 34 8.752 19.845 21.597 1.00 0.00 O ATOM 0 H SER A 34 9.332 22.215 18.220 1.00 0.00 H new ATOM 0 HA SER A 34 10.134 21.821 21.037 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.757 20.886 20.127 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.787 19.589 19.555 1.00 0.00 H new ATOM 0 HG SER A 34 8.013 19.211 21.708 1.00 0.00 H new ATOM 510 N GLU A 35 11.423 19.542 20.089 1.00 0.00 N ATOM 511 CA GLU A 35 12.567 18.763 19.629 1.00 0.00 C ATOM 512 C GLU A 35 12.149 17.338 19.277 1.00 0.00 C ATOM 513 O GLU A 35 12.963 16.416 19.306 1.00 0.00 O ATOM 514 CB GLU A 35 13.658 18.736 20.701 1.00 0.00 C ATOM 515 CG GLU A 35 13.151 18.336 22.076 1.00 0.00 C ATOM 516 CD GLU A 35 13.449 19.380 23.134 1.00 0.00 C ATOM 517 OE1 GLU A 35 12.631 20.309 23.297 1.00 0.00 O ATOM 518 OE2 GLU A 35 14.499 19.268 23.800 1.00 0.00 O ATOM 0 H GLU A 35 10.936 19.143 20.891 1.00 0.00 H new ATOM 0 HA GLU A 35 12.961 19.240 18.732 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.439 18.040 20.395 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.117 19.723 20.765 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.075 18.170 22.028 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.607 17.390 22.366 1.00 0.00 H new ATOM 525 N SER A 36 10.873 17.167 18.945 1.00 0.00 N ATOM 526 CA SER A 36 10.345 15.855 18.592 1.00 0.00 C ATOM 527 C SER A 36 9.767 15.864 17.180 1.00 0.00 C ATOM 528 O SER A 36 9.795 14.852 16.479 1.00 0.00 O ATOM 529 CB SER A 36 9.269 15.428 19.593 1.00 0.00 C ATOM 530 OG SER A 36 9.137 14.018 19.630 1.00 0.00 O ATOM 0 H SER A 36 10.186 17.921 18.913 1.00 0.00 H new ATOM 0 HA SER A 36 11.166 15.139 18.625 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.524 15.799 20.586 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.315 15.879 19.320 1.00 0.00 H new ATOM 0 HG SER A 36 8.445 13.771 20.278 1.00 0.00 H new ATOM 536 N TYR A 37 9.243 17.013 16.770 1.00 0.00 N ATOM 537 CA TYR A 37 8.655 17.155 15.443 1.00 0.00 C ATOM 538 C TYR A 37 9.731 17.438 14.399 1.00 0.00 C ATOM 539 O TYR A 37 10.567 18.325 14.574 1.00 0.00 O ATOM 540 CB TYR A 37 7.617 18.279 15.439 1.00 0.00 C ATOM 541 CG TYR A 37 6.449 18.026 16.365 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.518 17.033 16.087 1.00 0.00 C ATOM 543 CD2 TYR A 37 6.276 18.781 17.519 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.449 16.800 16.929 1.00 0.00 C ATOM 545 CE2 TYR A 37 5.210 18.553 18.369 1.00 0.00 C ATOM 546 CZ TYR A 37 4.299 17.562 18.069 1.00 0.00 C ATOM 547 OH TYR A 37 3.236 17.332 18.912 1.00 0.00 O ATOM 0 H TYR A 37 9.213 17.860 17.337 1.00 0.00 H new ATOM 0 HA TYR A 37 8.164 16.216 15.188 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.102 19.212 15.726 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.243 18.414 14.424 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.633 16.433 15.197 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.987 19.559 17.756 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.734 16.025 16.696 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.091 19.147 19.263 1.00 0.00 H new ATOM 0 HH TYR A 37 3.278 17.954 19.668 1.00 0.00 H new ATOM 557 N THR A 38 9.703 16.677 13.309 1.00 0.00 N ATOM 558 CA THR A 38 10.674 16.844 12.235 1.00 0.00 C ATOM 559 C THR A 38 9.999 17.308 10.950 1.00 0.00 C ATOM 560 O THR A 38 10.433 16.967 9.851 1.00 0.00 O ATOM 561 CB THR A 38 11.435 15.534 11.957 1.00 0.00 C ATOM 562 OG1 THR A 38 10.657 14.686 11.105 1.00 0.00 O ATOM 563 CG2 THR A 38 11.750 14.805 13.255 1.00 0.00 C ATOM 0 H THR A 38 9.018 15.939 13.147 1.00 0.00 H new ATOM 0 HA THR A 38 11.382 17.604 12.565 1.00 0.00 H new ATOM 0 HB THR A 38 12.373 15.784 11.462 1.00 0.00 H new ATOM 0 HG1 THR A 38 10.572 15.100 10.221 1.00 0.00 H new ATOM 0 HG21 THR A 38 12.288 13.883 13.033 1.00 0.00 H new ATOM 0 HG22 THR A 38 12.367 15.441 13.889 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.821 14.568 13.774 1.00 0.00 H new ATOM 571 N GLY A 39 8.933 18.090 11.096 1.00 0.00 N ATOM 572 CA GLY A 39 8.215 18.589 9.937 1.00 0.00 C ATOM 573 C GLY A 39 6.863 19.171 10.300 1.00 0.00 C ATOM 574 O GLY A 39 6.572 19.399 11.473 1.00 0.00 O ATOM 0 H GLY A 39 8.554 18.387 11.995 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.815 19.353 9.443 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.078 17.778 9.221 1.00 0.00 H new ATOM 578 N GLY A 40 6.035 19.414 9.288 1.00 0.00 N ATOM 579 CA GLY A 40 4.717 19.973 9.527 1.00 0.00 C ATOM 580 C GLY A 40 4.152 20.667 8.304 1.00 0.00 C ATOM 581 O GLY A 40 4.900 21.138 7.447 1.00 0.00 O ATOM 0 H GLY A 40 6.253 19.234 8.308 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.039 19.177 9.835 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.771 20.684 10.352 1.00 0.00 H new ATOM 585 N PHE A 41 2.827 20.729 8.220 1.00 0.00 N ATOM 586 CA PHE A 41 2.161 21.368 7.091 1.00 0.00 C ATOM 587 C PHE A 41 1.048 22.296 7.569 1.00 0.00 C ATOM 588 O PHE A 41 0.423 22.053 8.602 1.00 0.00 O ATOM 589 CB PHE A 41 1.587 20.310 6.145 1.00 0.00 C ATOM 590 CG PHE A 41 2.465 20.027 4.959 1.00 0.00 C ATOM 591 CD1 PHE A 41 3.757 19.559 5.133 1.00 0.00 C ATOM 592 CD2 PHE A 41 1.997 20.230 3.671 1.00 0.00 C ATOM 593 CE1 PHE A 41 4.566 19.298 4.044 1.00 0.00 C ATOM 594 CE2 PHE A 41 2.802 19.971 2.577 1.00 0.00 C ATOM 595 CZ PHE A 41 4.088 19.503 2.764 1.00 0.00 C ATOM 0 H PHE A 41 2.193 20.344 8.921 1.00 0.00 H new ATOM 0 HA PHE A 41 2.900 21.963 6.555 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.430 19.385 6.700 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.610 20.641 5.793 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.136 19.396 6.131 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.992 20.595 3.520 1.00 0.00 H new ATOM 0 HE1 PHE A 41 5.572 18.934 4.193 1.00 0.00 H new ATOM 0 HE2 PHE A 41 2.426 20.134 1.578 1.00 0.00 H new ATOM 0 HZ PHE A 41 4.719 19.298 1.912 1.00 0.00 H new ATOM 605 N CYS A 42 0.807 23.360 6.812 1.00 0.00 N ATOM 606 CA CYS A 42 -0.228 24.327 7.157 1.00 0.00 C ATOM 607 C CYS A 42 -1.399 24.241 6.182 1.00 0.00 C ATOM 608 O CYS A 42 -1.208 24.044 4.983 1.00 0.00 O ATOM 609 CB CYS A 42 0.347 25.744 7.157 1.00 0.00 C ATOM 610 SG CYS A 42 0.669 26.416 8.820 1.00 0.00 S ATOM 0 H CYS A 42 1.315 23.575 5.954 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.592 24.091 8.157 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.277 25.747 6.589 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.346 26.406 6.637 1.00 0.00 H new ATOM 0 HG CYS A 42 1.223 25.500 9.558 1.00 0.00 H new ATOM 615 N ASN A 43 -2.611 24.392 6.706 1.00 0.00 N ATOM 616 CA ASN A 43 -3.813 24.332 5.882 1.00 0.00 C ATOM 617 C ASN A 43 -4.850 25.345 6.358 1.00 0.00 C ATOM 618 O ASN A 43 -5.064 25.513 7.558 1.00 0.00 O ATOM 619 CB ASN A 43 -4.408 22.923 5.915 1.00 0.00 C ATOM 620 CG ASN A 43 -4.820 22.438 4.538 1.00 0.00 C ATOM 621 OD1 ASN A 43 -4.038 22.490 3.589 1.00 0.00 O ATOM 622 ND2 ASN A 43 -6.055 21.963 4.424 1.00 0.00 N ATOM 0 H ASN A 43 -2.787 24.557 7.697 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.534 24.578 4.857 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.678 22.233 6.337 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -5.275 22.913 6.576 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.389 21.622 3.523 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -6.669 21.939 5.238 1.00 0.00 H new ATOM 629 N GLY A 44 -5.491 26.018 5.408 1.00 0.00 N ATOM 630 CA GLY A 44 -6.498 27.006 5.749 1.00 0.00 C ATOM 631 C GLY A 44 -7.904 26.440 5.704 1.00 0.00 C ATOM 632 O GLY A 44 -8.411 26.104 4.634 1.00 0.00 O ATOM 0 H GLY A 44 -5.331 25.897 4.408 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.298 27.395 6.747 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.426 27.847 5.059 1.00 0.00 H new ATOM 636 N ARG A 45 -8.534 26.333 6.869 1.00 0.00 N ATOM 637 CA ARG A 45 -9.889 25.801 6.959 1.00 0.00 C ATOM 638 C ARG A 45 -10.712 26.581 7.980 1.00 0.00 C ATOM 639 O ARG A 45 -10.178 27.250 8.865 1.00 0.00 O ATOM 640 CB ARG A 45 -9.853 24.320 7.341 1.00 0.00 C ATOM 641 CG ARG A 45 -9.778 24.079 8.840 1.00 0.00 C ATOM 642 CD ARG A 45 -9.265 22.682 9.154 1.00 0.00 C ATOM 643 NE ARG A 45 -10.310 21.672 9.015 1.00 0.00 N ATOM 644 CZ ARG A 45 -10.085 20.365 9.096 1.00 0.00 C ATOM 645 NH1 ARG A 45 -8.857 19.913 9.314 1.00 0.00 N ATOM 646 NH2 ARG A 45 -11.088 19.507 8.959 1.00 0.00 N ATOM 0 H ARG A 45 -8.128 26.607 7.764 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.360 25.906 5.982 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -10.743 23.830 6.947 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -8.993 23.851 6.863 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -9.122 24.820 9.297 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -10.766 24.213 9.281 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -8.437 22.441 8.487 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.872 22.660 10.171 1.00 0.00 H new ATOM 0 HE ARG A 45 -11.265 21.987 8.846 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -8.083 20.569 9.420 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -8.687 18.909 9.376 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -12.034 19.850 8.791 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -10.913 18.504 9.021 1.00 0.00 H new ATOM 660 N PRO A 46 -12.045 26.494 7.856 1.00 0.00 N ATOM 661 CA PRO A 46 -12.971 27.185 8.758 1.00 0.00 C ATOM 662 C PRO A 46 -12.965 26.589 10.162 1.00 0.00 C ATOM 663 O PRO A 46 -12.776 25.387 10.351 1.00 0.00 O ATOM 664 CB PRO A 46 -14.334 26.977 8.095 1.00 0.00 C ATOM 665 CG PRO A 46 -14.180 25.731 7.293 1.00 0.00 C ATOM 666 CD PRO A 46 -12.751 25.715 6.825 1.00 0.00 C ATOM 0 HA PRO A 46 -12.703 28.233 8.893 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -15.124 26.874 8.839 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.600 27.824 7.463 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.404 24.850 7.894 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.868 25.723 6.447 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.363 24.699 6.753 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.646 26.166 5.838 1.00 0.00 H new ATOM 674 N PRO A 47 -13.177 27.447 11.171 1.00 0.00 N ATOM 675 CA PRO A 47 -13.402 28.880 10.958 1.00 0.00 C ATOM 676 C PRO A 47 -12.146 29.599 10.480 1.00 0.00 C ATOM 677 O PRO A 47 -12.179 30.342 9.498 1.00 0.00 O ATOM 678 CB PRO A 47 -13.813 29.384 12.343 1.00 0.00 C ATOM 679 CG PRO A 47 -13.201 28.417 13.296 1.00 0.00 C ATOM 680 CD PRO A 47 -13.212 27.085 12.598 1.00 0.00 C ATOM 0 HA PRO A 47 -14.147 29.065 10.184 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.450 30.397 12.519 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.898 29.411 12.448 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -12.185 28.714 13.554 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.767 28.375 14.227 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -12.352 26.477 12.879 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -14.104 26.509 12.845 1.00 0.00 H new ATOM 688 N PHE A 48 -11.038 29.375 11.179 1.00 0.00 N ATOM 689 CA PHE A 48 -9.770 30.003 10.827 1.00 0.00 C ATOM 690 C PHE A 48 -8.724 28.951 10.468 1.00 0.00 C ATOM 691 O PHE A 48 -8.832 27.791 10.864 1.00 0.00 O ATOM 692 CB PHE A 48 -9.266 30.867 11.984 1.00 0.00 C ATOM 693 CG PHE A 48 -9.413 32.342 11.739 1.00 0.00 C ATOM 694 CD1 PHE A 48 -8.436 33.045 11.053 1.00 0.00 C ATOM 695 CD2 PHE A 48 -10.529 33.025 12.195 1.00 0.00 C ATOM 696 CE1 PHE A 48 -8.569 34.402 10.825 1.00 0.00 C ATOM 697 CE2 PHE A 48 -10.668 34.382 11.970 1.00 0.00 C ATOM 698 CZ PHE A 48 -9.686 35.071 11.286 1.00 0.00 C ATOM 0 H PHE A 48 -10.993 28.763 11.993 1.00 0.00 H new ATOM 0 HA PHE A 48 -9.936 30.637 9.956 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -9.811 30.601 12.890 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -8.216 30.640 12.166 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -7.560 32.527 10.692 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -11.299 32.491 12.732 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -7.801 34.938 10.287 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -11.544 34.903 12.329 1.00 0.00 H new ATOM 0 HZ PHE A 48 -9.791 36.132 11.112 1.00 0.00 H new ATOM 708 N LYS A 49 -7.711 29.366 9.716 1.00 0.00 N ATOM 709 CA LYS A 49 -6.643 28.463 9.304 1.00 0.00 C ATOM 710 C LYS A 49 -5.966 27.831 10.516 1.00 0.00 C ATOM 711 O LYS A 49 -6.015 28.376 11.618 1.00 0.00 O ATOM 712 CB LYS A 49 -5.608 29.213 8.462 1.00 0.00 C ATOM 713 CG LYS A 49 -4.568 29.948 9.290 1.00 0.00 C ATOM 714 CD LYS A 49 -5.206 31.002 10.179 1.00 0.00 C ATOM 715 CE LYS A 49 -4.251 32.155 10.448 1.00 0.00 C ATOM 716 NZ LYS A 49 -4.846 33.468 10.071 1.00 0.00 N ATOM 0 H LYS A 49 -7.607 30.323 9.379 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.086 27.669 8.702 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.103 28.504 7.806 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.123 29.929 7.822 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.021 29.234 9.906 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.842 30.420 8.628 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.111 31.381 9.704 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.507 30.549 11.124 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.985 32.167 11.505 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.328 32.000 9.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.329 34.234 10.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.781 33.596 9.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.845 33.492 10.360 1.00 0.00 H new ATOM 730 N GLN A 50 -5.336 26.681 10.303 1.00 0.00 N ATOM 731 CA GLN A 50 -4.649 25.976 11.379 1.00 0.00 C ATOM 732 C GLN A 50 -3.319 25.407 10.896 1.00 0.00 C ATOM 733 O GLN A 50 -3.140 25.143 9.706 1.00 0.00 O ATOM 734 CB GLN A 50 -5.530 24.851 11.925 1.00 0.00 C ATOM 735 CG GLN A 50 -5.513 23.595 11.069 1.00 0.00 C ATOM 736 CD GLN A 50 -4.369 22.664 11.421 1.00 0.00 C ATOM 737 OE1 GLN A 50 -3.366 22.598 10.711 1.00 0.00 O ATOM 738 NE2 GLN A 50 -4.515 21.939 12.524 1.00 0.00 N ATOM 0 H GLN A 50 -5.287 26.217 9.396 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.449 26.691 12.177 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -5.200 24.598 12.933 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.556 25.211 12.007 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -6.458 23.065 11.189 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.437 23.877 10.019 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.364 22.026 13.083 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.778 21.295 12.812 1.00 0.00 H new ATOM 747 N CYS A 51 -2.388 25.221 11.825 1.00 0.00 N ATOM 748 CA CYS A 51 -1.073 24.685 11.494 1.00 0.00 C ATOM 749 C CYS A 51 -0.888 23.293 12.093 1.00 0.00 C ATOM 750 O CYS A 51 -1.231 23.052 13.250 1.00 0.00 O ATOM 751 CB CYS A 51 0.026 25.621 12.002 1.00 0.00 C ATOM 752 SG CYS A 51 1.700 25.175 11.440 1.00 0.00 S ATOM 0 H CYS A 51 -2.520 25.434 12.814 1.00 0.00 H new ATOM 0 HA CYS A 51 -1.002 24.608 10.409 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -0.197 26.637 11.675 1.00 0.00 H new ATOM 0 HB3 CYS A 51 0.009 25.626 13.092 1.00 0.00 H new ATOM 757 N PHE A 52 -0.341 22.381 11.296 1.00 0.00 N ATOM 758 CA PHE A 52 -0.110 21.013 11.745 1.00 0.00 C ATOM 759 C PHE A 52 1.370 20.653 11.655 1.00 0.00 C ATOM 760 O PHE A 52 2.083 21.127 10.769 1.00 0.00 O ATOM 761 CB PHE A 52 -0.937 20.032 10.911 1.00 0.00 C ATOM 762 CG PHE A 52 -2.070 19.404 11.672 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.847 18.802 12.899 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.357 19.416 11.159 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.887 18.223 13.601 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.401 18.839 11.856 1.00 0.00 C ATOM 767 CZ PHE A 52 -4.166 18.242 13.080 1.00 0.00 C ATOM 0 H PHE A 52 -0.049 22.565 10.336 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.420 20.943 12.788 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.339 20.555 10.043 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.282 19.246 10.535 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.849 18.785 13.312 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.546 19.882 10.203 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.700 17.756 14.557 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.400 18.854 11.445 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.980 17.791 13.628 1.00 0.00 H new ATOM 777 N CYS A 53 1.826 19.812 12.577 1.00 0.00 N ATOM 778 CA CYS A 53 3.220 19.388 12.604 1.00 0.00 C ATOM 779 C CYS A 53 3.352 17.923 12.199 1.00 0.00 C ATOM 780 O CYS A 53 2.381 17.166 12.241 1.00 0.00 O ATOM 781 CB CYS A 53 3.812 19.598 13.999 1.00 0.00 C ATOM 782 SG CYS A 53 3.419 21.216 14.738 1.00 0.00 S ATOM 0 H CYS A 53 1.249 19.410 13.316 1.00 0.00 H new ATOM 0 HA CYS A 53 3.772 19.996 11.887 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.447 18.811 14.659 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.895 19.490 13.942 1.00 0.00 H new ATOM 787 N THR A 54 4.559 17.529 11.806 1.00 0.00 N ATOM 788 CA THR A 54 4.818 16.156 11.392 1.00 0.00 C ATOM 789 C THR A 54 6.109 15.630 12.010 1.00 0.00 C ATOM 790 O THR A 54 7.095 16.357 12.125 1.00 0.00 O ATOM 791 CB THR A 54 4.910 16.039 9.859 1.00 0.00 C ATOM 792 OG1 THR A 54 6.109 16.667 9.391 1.00 0.00 O ATOM 793 CG2 THR A 54 3.702 16.680 9.193 1.00 0.00 C ATOM 0 H THR A 54 5.373 18.142 11.766 1.00 0.00 H new ATOM 0 HA THR A 54 3.979 15.556 11.744 1.00 0.00 H new ATOM 0 HB THR A 54 4.929 14.981 9.598 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.161 16.587 8.416 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.790 16.585 8.111 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.793 16.180 9.529 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.656 17.735 9.462 1.00 0.00 H new ATOM 801 N LYS A 55 6.096 14.361 12.405 1.00 0.00 N ATOM 802 CA LYS A 55 7.266 13.736 13.009 1.00 0.00 C ATOM 803 C LYS A 55 7.327 12.251 12.668 1.00 0.00 C ATOM 804 O LYS A 55 6.319 11.623 12.340 1.00 0.00 O ATOM 805 CB LYS A 55 7.241 13.920 14.528 1.00 0.00 C ATOM 806 CG LYS A 55 6.440 12.855 15.257 1.00 0.00 C ATOM 807 CD LYS A 55 6.280 13.189 16.731 1.00 0.00 C ATOM 808 CE LYS A 55 6.237 11.931 17.586 1.00 0.00 C ATOM 809 NZ LYS A 55 4.840 11.506 17.875 1.00 0.00 N ATOM 0 H LYS A 55 5.287 13.745 12.317 1.00 0.00 H new ATOM 0 HA LYS A 55 8.155 14.221 12.605 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.264 13.913 14.903 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.823 14.900 14.760 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.457 12.759 14.796 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.937 11.890 15.153 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.107 13.822 17.054 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.364 13.762 16.878 1.00 0.00 H new ATOM 0 HE2 LYS A 55 6.763 11.125 17.074 1.00 0.00 H new ATOM 0 HE3 LYS A 55 6.764 12.111 18.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.853 10.646 18.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.345 12.265 18.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.345 11.310 16.982 1.00 0.00 H new ATOM 823 N PRO A 56 8.534 11.673 12.747 1.00 0.00 N ATOM 824 CA PRO A 56 8.754 10.254 12.452 1.00 0.00 C ATOM 825 C PRO A 56 8.140 9.340 13.507 1.00 0.00 C ATOM 826 O PRO A 56 8.814 8.919 14.447 1.00 0.00 O ATOM 827 CB PRO A 56 10.279 10.123 12.454 1.00 0.00 C ATOM 828 CG PRO A 56 10.753 11.232 13.328 1.00 0.00 C ATOM 829 CD PRO A 56 9.779 12.360 13.131 1.00 0.00 C ATOM 0 HA PRO A 56 8.288 9.957 11.513 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.593 9.153 12.840 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.685 10.212 11.446 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.783 10.920 14.372 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.764 11.537 13.057 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.651 12.944 14.042 1.00 0.00 H new ATOM 0 HD3 PRO A 56 10.113 13.049 12.355 1.00 0.00 H new ATOM 837 N CYS A 57 6.856 9.038 13.346 1.00 0.00 N ATOM 838 CA CYS A 57 6.150 8.174 14.284 1.00 0.00 C ATOM 839 C CYS A 57 6.939 6.894 14.546 1.00 0.00 C ATOM 840 O CYS A 57 7.887 6.578 13.827 1.00 0.00 O ATOM 841 CB CYS A 57 4.760 7.828 13.745 1.00 0.00 C ATOM 842 SG CYS A 57 3.390 8.558 14.697 1.00 0.00 S ATOM 0 H CYS A 57 6.283 9.379 12.574 1.00 0.00 H new ATOM 0 HA CYS A 57 6.044 8.713 15.225 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.689 8.164 12.711 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.645 6.744 13.736 1.00 0.00 H new