USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 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 16 CYS SG : rot -48:sc= -1.35! USER MOD Set 1.2: A 34 CYS SG : rot -95:sc= 1.7 USER MOD Set 1.3: A 38 TYR OH : rot -113:sc= 0.12 USER MOD Set 1.4: A 43 CYS SG : rot -85:sc= 1.21! USER MOD Set 2.1: A 8 CYS SG : rot -179:sc= 1.01 USER MOD Set 2.2: A 15 TYR OH : rot 33:sc= 1.73! USER MOD Set 2.3: A 21 CYS SG : rot -179:sc= -2.27! USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.49 X(o=-0.49,f=-0.088) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -147:sc= 0.0217 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.0038) USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0.61 (180deg=0.504) USER MOD Single : A 28 GLN : amide:sc= -0.891 K(o=-0.89,f=-4!) USER MOD Single : A 29 THR OG1 : rot 83:sc= 0.187 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 20:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -0.475 12.675 -4.060 1.00 0.00 N ATOM 74 CA PHE A 5 -1.124 12.154 -2.822 1.00 0.00 C ATOM 75 C PHE A 5 -0.076 11.934 -1.728 1.00 0.00 C ATOM 76 O PHE A 5 0.972 12.548 -1.725 1.00 0.00 O ATOM 77 CB PHE A 5 -1.754 10.824 -3.236 1.00 0.00 C ATOM 78 CG PHE A 5 -2.561 11.021 -4.497 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.621 11.934 -4.514 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.248 10.291 -5.649 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.368 12.118 -5.683 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.995 10.474 -6.819 1.00 0.00 C ATOM 83 CZ PHE A 5 -4.055 11.388 -6.836 1.00 0.00 C ATOM 0 HA PHE A 5 -1.862 12.847 -2.419 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.977 10.077 -3.401 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.393 10.448 -2.437 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.863 12.497 -3.625 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.430 9.586 -5.636 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.186 12.823 -5.696 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.753 9.910 -7.708 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.631 11.530 -7.738 1.00 0.00 H new ATOM 93 N SER A 6 -0.351 11.059 -0.799 1.00 0.00 N ATOM 94 CA SER A 6 0.628 10.799 0.295 1.00 0.00 C ATOM 95 C SER A 6 0.828 9.292 0.477 1.00 0.00 C ATOM 96 O SER A 6 -0.098 8.514 0.351 1.00 0.00 O ATOM 97 CB SER A 6 -0.003 11.412 1.545 1.00 0.00 C ATOM 98 OG SER A 6 0.748 12.554 1.937 1.00 0.00 O ATOM 0 H SER A 6 -1.211 10.513 -0.750 1.00 0.00 H new ATOM 0 HA SER A 6 1.608 11.226 0.083 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.037 11.693 1.344 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.023 10.680 2.353 1.00 0.00 H new ATOM 0 HG SER A 6 0.346 12.951 2.737 1.00 0.00 H new ATOM 104 N ARG A 7 2.028 8.874 0.772 1.00 0.00 N ATOM 105 CA ARG A 7 2.285 7.418 0.962 1.00 0.00 C ATOM 106 C ARG A 7 1.864 6.983 2.369 1.00 0.00 C ATOM 107 O ARG A 7 2.270 7.564 3.355 1.00 0.00 O ATOM 108 CB ARG A 7 3.794 7.254 0.779 1.00 0.00 C ATOM 109 CG ARG A 7 4.104 6.992 -0.695 1.00 0.00 C ATOM 110 CD ARG A 7 5.583 6.632 -0.851 1.00 0.00 C ATOM 111 NE ARG A 7 6.163 7.734 -1.668 1.00 0.00 N ATOM 112 CZ ARG A 7 7.454 7.922 -1.688 1.00 0.00 C ATOM 113 NH1 ARG A 7 8.255 6.993 -1.242 1.00 0.00 N ATOM 114 NH2 ARG A 7 7.944 9.037 -2.156 1.00 0.00 N ATOM 0 H ARG A 7 2.842 9.477 0.890 1.00 0.00 H new ATOM 0 HA ARG A 7 1.720 6.805 0.259 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.312 8.152 1.116 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.157 6.428 1.390 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.480 6.181 -1.070 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.869 7.875 -1.289 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.076 6.558 0.118 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.705 5.668 -1.345 1.00 0.00 H new ATOM 0 HE ARG A 7 5.551 8.342 -2.212 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.872 6.121 -0.878 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.264 7.139 -1.257 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.318 9.762 -2.506 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.953 9.184 -2.172 1.00 0.00 H new ATOM 128 N CYS A 8 1.050 5.968 2.467 1.00 0.00 N ATOM 129 CA CYS A 8 0.604 5.498 3.810 1.00 0.00 C ATOM 130 C CYS A 8 1.812 5.079 4.653 1.00 0.00 C ATOM 131 O CYS A 8 2.647 4.321 4.203 1.00 0.00 O ATOM 132 CB CYS A 8 -0.296 4.295 3.530 1.00 0.00 C ATOM 133 SG CYS A 8 -1.856 4.483 4.429 1.00 0.00 S ATOM 0 H CYS A 8 0.675 5.444 1.676 1.00 0.00 H new ATOM 0 HA CYS A 8 0.083 6.277 4.367 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.488 4.213 2.460 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.203 3.375 3.836 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.615 3.452 4.201 1.00 0.00 H new ATOM 138 N PRO A 9 1.863 5.589 5.855 1.00 0.00 N ATOM 139 CA PRO A 9 2.981 5.262 6.773 1.00 0.00 C ATOM 140 C PRO A 9 2.849 3.824 7.282 1.00 0.00 C ATOM 141 O PRO A 9 1.790 3.232 7.234 1.00 0.00 O ATOM 142 CB PRO A 9 2.812 6.261 7.913 1.00 0.00 C ATOM 143 CG PRO A 9 1.362 6.630 7.893 1.00 0.00 C ATOM 144 CD PRO A 9 0.896 6.507 6.466 1.00 0.00 C ATOM 0 HA PRO A 9 3.960 5.328 6.298 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.094 5.820 8.869 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.444 7.137 7.767 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.787 5.971 8.544 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.218 7.646 8.260 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.119 6.113 6.410 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.891 7.474 5.963 1.00 0.00 H new ATOM 152 N LYS A 10 3.920 3.258 7.769 1.00 0.00 N ATOM 153 CA LYS A 10 3.855 1.858 8.279 1.00 0.00 C ATOM 154 C LYS A 10 2.874 1.768 9.452 1.00 0.00 C ATOM 155 O LYS A 10 2.250 0.749 9.674 1.00 0.00 O ATOM 156 CB LYS A 10 5.276 1.539 8.743 1.00 0.00 C ATOM 157 CG LYS A 10 6.230 1.606 7.549 1.00 0.00 C ATOM 158 CD LYS A 10 7.128 0.367 7.542 1.00 0.00 C ATOM 159 CE LYS A 10 7.208 -0.199 6.123 1.00 0.00 C ATOM 160 NZ LYS A 10 7.698 -1.596 6.293 1.00 0.00 N ATOM 0 H LYS A 10 4.835 3.703 7.836 1.00 0.00 H new ATOM 0 HA LYS A 10 3.508 1.157 7.520 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.587 2.248 9.511 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.309 0.547 9.193 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.663 1.662 6.620 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.838 2.509 7.606 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.125 0.626 7.898 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.732 -0.386 8.223 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.234 -0.179 5.634 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.888 0.385 5.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.779 -2.051 5.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.630 -1.583 6.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.027 -2.130 6.882 1.00 0.00 H new ATOM 174 N GLN A 11 2.732 2.826 10.202 1.00 0.00 N ATOM 175 CA GLN A 11 1.791 2.799 11.359 1.00 0.00 C ATOM 176 C GLN A 11 0.353 2.617 10.866 1.00 0.00 C ATOM 177 O GLN A 11 -0.481 2.056 11.549 1.00 0.00 O ATOM 178 CB GLN A 11 1.958 4.159 12.036 1.00 0.00 C ATOM 179 CG GLN A 11 2.930 4.031 13.211 1.00 0.00 C ATOM 180 CD GLN A 11 2.142 3.864 14.511 1.00 0.00 C ATOM 181 OE1 GLN A 11 2.423 2.978 15.296 1.00 0.00 O ATOM 182 NE2 GLN A 11 1.161 4.682 14.776 1.00 0.00 N ATOM 0 H GLN A 11 3.226 3.708 10.065 1.00 0.00 H new ATOM 0 HA GLN A 11 1.999 1.976 12.042 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.332 4.890 11.319 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.992 4.523 12.387 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.588 3.175 13.060 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.565 4.915 13.269 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.925 5.425 14.118 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.630 4.579 15.641 1.00 0.00 H new ATOM 191 N TYR A 12 0.057 3.087 9.685 1.00 0.00 N ATOM 192 CA TYR A 12 -1.327 2.941 9.149 1.00 0.00 C ATOM 193 C TYR A 12 -1.398 1.756 8.182 1.00 0.00 C ATOM 194 O TYR A 12 -2.437 1.458 7.627 1.00 0.00 O ATOM 195 CB TYR A 12 -1.605 4.252 8.412 1.00 0.00 C ATOM 196 CG TYR A 12 -2.660 5.034 9.157 1.00 0.00 C ATOM 197 CD1 TYR A 12 -3.876 4.427 9.490 1.00 0.00 C ATOM 198 CD2 TYR A 12 -2.421 6.366 9.514 1.00 0.00 C ATOM 199 CE1 TYR A 12 -4.855 5.152 10.181 1.00 0.00 C ATOM 200 CE2 TYR A 12 -3.399 7.091 10.204 1.00 0.00 C ATOM 201 CZ TYR A 12 -4.617 6.485 10.537 1.00 0.00 C ATOM 202 OH TYR A 12 -5.580 7.200 11.219 1.00 0.00 O ATOM 0 H TYR A 12 0.713 3.566 9.068 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.057 2.752 9.936 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.690 4.839 8.334 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.940 4.046 7.395 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.060 3.399 9.214 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.482 6.834 9.257 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.793 4.683 10.439 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.214 8.119 10.480 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.254 8.108 11.389 1.00 0.00 H new ATOM 212 N LYS A 13 -0.301 1.080 7.977 1.00 0.00 N ATOM 213 CA LYS A 13 -0.306 -0.084 7.045 1.00 0.00 C ATOM 214 C LYS A 13 -0.640 -1.370 7.806 1.00 0.00 C ATOM 215 O LYS A 13 0.030 -2.375 7.670 1.00 0.00 O ATOM 216 CB LYS A 13 1.117 -0.147 6.488 1.00 0.00 C ATOM 217 CG LYS A 13 1.065 -0.274 4.964 1.00 0.00 C ATOM 218 CD LYS A 13 1.828 0.891 4.330 1.00 0.00 C ATOM 219 CE LYS A 13 2.657 0.379 3.151 1.00 0.00 C ATOM 220 NZ LYS A 13 3.740 1.386 2.976 1.00 0.00 N ATOM 0 H LYS A 13 0.598 1.283 8.414 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.051 0.021 6.256 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.669 0.750 6.770 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.649 -0.997 6.916 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.503 -1.222 4.652 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.030 -0.273 4.623 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.129 1.656 3.991 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.478 1.359 5.069 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.067 -0.610 3.356 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.050 0.291 2.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.984 1.462 1.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.414 2.310 3.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.579 1.090 3.514 1.00 0.00 H new ATOM 234 N HIS A 14 -1.679 -1.356 8.596 1.00 0.00 N ATOM 235 CA HIS A 14 -2.039 -2.585 9.356 1.00 0.00 C ATOM 236 C HIS A 14 -2.909 -3.481 8.484 1.00 0.00 C ATOM 237 O HIS A 14 -3.006 -4.673 8.700 1.00 0.00 O ATOM 238 CB HIS A 14 -2.823 -2.089 10.570 1.00 0.00 C ATOM 239 CG HIS A 14 -1.899 -1.969 11.751 1.00 0.00 C ATOM 240 ND1 HIS A 14 -2.019 -2.778 12.869 1.00 0.00 N ATOM 241 CD2 HIS A 14 -0.834 -1.139 12.002 1.00 0.00 C ATOM 242 CE1 HIS A 14 -1.053 -2.422 13.735 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.301 -1.426 13.256 1.00 0.00 N ATOM 0 H HIS A 14 -2.290 -0.553 8.747 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.167 -3.167 9.654 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.278 -1.123 10.352 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.635 -2.780 10.799 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.466 -0.379 11.329 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.903 -2.884 14.699 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.492 -0.974 13.711 1.00 0.00 H new ATOM 251 N TYR A 15 -3.517 -2.924 7.477 1.00 0.00 N ATOM 252 CA TYR A 15 -4.348 -3.755 6.569 1.00 0.00 C ATOM 253 C TYR A 15 -3.474 -4.274 5.423 1.00 0.00 C ATOM 254 O TYR A 15 -3.940 -4.963 4.537 1.00 0.00 O ATOM 255 CB TYR A 15 -5.444 -2.825 6.040 1.00 0.00 C ATOM 256 CG TYR A 15 -4.833 -1.545 5.524 1.00 0.00 C ATOM 257 CD1 TYR A 15 -4.012 -1.564 4.389 1.00 0.00 C ATOM 258 CD2 TYR A 15 -5.088 -0.335 6.181 1.00 0.00 C ATOM 259 CE1 TYR A 15 -3.449 -0.374 3.913 1.00 0.00 C ATOM 260 CE2 TYR A 15 -4.525 0.854 5.704 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.705 0.835 4.571 1.00 0.00 C ATOM 262 OH TYR A 15 -3.151 2.008 4.101 1.00 0.00 O ATOM 0 H TYR A 15 -3.474 -1.932 7.244 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.781 -4.619 7.072 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.998 -3.320 5.243 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.157 -2.603 6.833 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.814 -2.496 3.881 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.720 -0.319 7.057 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.817 -0.389 3.038 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.724 1.787 6.211 1.00 0.00 H new ATOM 0 HH TYR A 15 -3.079 1.968 3.124 1.00 0.00 H new ATOM 272 N CYS A 16 -2.204 -3.947 5.435 1.00 0.00 N ATOM 273 CA CYS A 16 -1.302 -4.424 4.347 1.00 0.00 C ATOM 274 C CYS A 16 0.159 -4.347 4.797 1.00 0.00 C ATOM 275 O CYS A 16 0.762 -3.291 4.798 1.00 0.00 O ATOM 276 CB CYS A 16 -1.555 -3.469 3.179 1.00 0.00 C ATOM 277 SG CYS A 16 -2.890 -4.121 2.145 1.00 0.00 S ATOM 0 H CYS A 16 -1.757 -3.372 6.150 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.494 -5.462 4.076 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.821 -2.481 3.554 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.647 -3.352 2.588 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.671 -5.378 1.895 1.00 0.00 H new ATOM 282 N ILE A 17 0.735 -5.455 5.177 1.00 0.00 N ATOM 283 CA ILE A 17 2.159 -5.437 5.623 1.00 0.00 C ATOM 284 C ILE A 17 3.086 -5.278 4.415 1.00 0.00 C ATOM 285 O ILE A 17 3.713 -4.253 4.233 1.00 0.00 O ATOM 286 CB ILE A 17 2.384 -6.788 6.299 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.294 -7.025 7.348 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.754 -6.795 6.980 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.293 -5.870 8.351 1.00 0.00 C ATOM 0 H ILE A 17 0.284 -6.369 5.198 1.00 0.00 H new ATOM 0 HA ILE A 17 2.370 -4.608 6.298 1.00 0.00 H new ATOM 0 HB ILE A 17 2.344 -7.578 5.550 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.320 -7.102 6.865 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.470 -7.969 7.864 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.915 -7.759 7.463 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.532 -6.628 6.235 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.792 -6.003 7.728 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.517 -6.038 9.098 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.264 -5.814 8.842 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.097 -4.934 7.828 1.00 0.00 H new ATOM 301 N LYS A 18 3.178 -6.283 3.587 1.00 0.00 N ATOM 302 CA LYS A 18 4.065 -6.184 2.390 1.00 0.00 C ATOM 303 C LYS A 18 3.285 -5.614 1.202 1.00 0.00 C ATOM 304 O LYS A 18 3.174 -6.232 0.161 1.00 0.00 O ATOM 305 CB LYS A 18 4.514 -7.616 2.100 1.00 0.00 C ATOM 306 CG LYS A 18 3.295 -8.493 1.812 1.00 0.00 C ATOM 307 CD LYS A 18 3.453 -9.837 2.526 1.00 0.00 C ATOM 308 CE LYS A 18 4.804 -10.454 2.158 1.00 0.00 C ATOM 309 NZ LYS A 18 5.390 -10.902 3.452 1.00 0.00 N ATOM 0 H LYS A 18 2.679 -7.167 3.686 1.00 0.00 H new ATOM 0 HA LYS A 18 4.914 -5.522 2.562 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.192 -7.628 1.247 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.066 -8.013 2.952 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.387 -7.994 2.150 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.192 -8.650 0.738 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.387 -9.698 3.605 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.644 -10.510 2.241 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.681 -11.290 1.470 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.448 -9.727 1.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.252 -11.455 3.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.627 -10.072 4.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.701 -11.493 3.959 1.00 0.00 H new ATOM 323 N GLY A 19 2.745 -4.435 1.349 1.00 0.00 N ATOM 324 CA GLY A 19 1.975 -3.824 0.231 1.00 0.00 C ATOM 325 C GLY A 19 1.984 -2.302 0.378 1.00 0.00 C ATOM 326 O GLY A 19 1.799 -1.772 1.455 1.00 0.00 O ATOM 0 H GLY A 19 2.804 -3.869 2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.413 -4.110 -0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.950 -4.195 0.236 1.00 0.00 H new ATOM 330 N ARG A 20 2.200 -1.594 -0.696 1.00 0.00 N ATOM 331 CA ARG A 20 2.221 -0.106 -0.617 1.00 0.00 C ATOM 332 C ARG A 20 0.837 0.456 -0.947 1.00 0.00 C ATOM 333 O ARG A 20 0.243 0.117 -1.950 1.00 0.00 O ATOM 334 CB ARG A 20 3.242 0.336 -1.666 1.00 0.00 C ATOM 335 CG ARG A 20 4.650 0.243 -1.077 1.00 0.00 C ATOM 336 CD ARG A 20 5.164 -1.192 -1.206 1.00 0.00 C ATOM 337 NE ARG A 20 6.561 -1.148 -0.696 1.00 0.00 N ATOM 338 CZ ARG A 20 7.075 -2.193 -0.106 1.00 0.00 C ATOM 339 NH1 ARG A 20 6.499 -3.358 -0.225 1.00 0.00 N ATOM 340 NH2 ARG A 20 8.165 -2.072 0.602 1.00 0.00 N ATOM 0 H ARG A 20 2.363 -1.982 -1.625 1.00 0.00 H new ATOM 0 HA ARG A 20 2.483 0.251 0.379 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.165 -0.294 -2.552 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.035 1.358 -1.982 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.319 0.928 -1.597 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.638 0.543 -0.029 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.554 -1.884 -0.625 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.132 -1.531 -2.241 1.00 0.00 H new ATOM 0 HE ARG A 20 7.118 -0.301 -0.807 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.648 -3.452 -0.779 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.900 -4.175 0.236 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.615 -1.161 0.694 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.567 -2.888 1.063 1.00 0.00 H new ATOM 354 N CYS A 21 0.320 1.309 -0.108 1.00 0.00 N ATOM 355 CA CYS A 21 -1.027 1.888 -0.372 1.00 0.00 C ATOM 356 C CYS A 21 -0.969 3.416 -0.332 1.00 0.00 C ATOM 357 O CYS A 21 -0.201 4.000 0.407 1.00 0.00 O ATOM 358 CB CYS A 21 -1.911 1.357 0.756 1.00 0.00 C ATOM 359 SG CYS A 21 -1.081 1.606 2.345 1.00 0.00 S ATOM 0 H CYS A 21 0.771 1.630 0.749 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.407 1.613 -1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.872 1.871 0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.116 0.297 0.603 1.00 0.00 H new ATOM 0 HG CYS A 21 -1.822 1.129 3.301 1.00 0.00 H new ATOM 364 N ARG A 22 -1.781 4.067 -1.118 1.00 0.00 N ATOM 365 CA ARG A 22 -1.778 5.558 -1.122 1.00 0.00 C ATOM 366 C ARG A 22 -3.055 6.081 -0.460 1.00 0.00 C ATOM 367 O ARG A 22 -4.111 5.495 -0.580 1.00 0.00 O ATOM 368 CB ARG A 22 -1.744 5.952 -2.599 1.00 0.00 C ATOM 369 CG ARG A 22 -0.532 5.306 -3.275 1.00 0.00 C ATOM 370 CD ARG A 22 -0.944 4.758 -4.644 1.00 0.00 C ATOM 371 NE ARG A 22 0.043 5.332 -5.602 1.00 0.00 N ATOM 372 CZ ARG A 22 -0.351 6.174 -6.518 1.00 0.00 C ATOM 373 NH1 ARG A 22 -1.334 5.857 -7.316 1.00 0.00 N ATOM 374 NH2 ARG A 22 0.239 7.332 -6.637 1.00 0.00 N ATOM 0 H ARG A 22 -2.446 3.632 -1.757 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.934 5.973 -0.572 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.662 5.632 -3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.692 7.036 -2.695 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.267 6.038 -3.390 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.140 4.502 -2.652 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.919 3.668 -4.657 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.961 5.056 -4.899 1.00 0.00 H new ATOM 0 HE ARG A 22 1.026 5.067 -5.542 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.794 4.951 -7.224 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.642 6.515 -8.032 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.008 7.579 -6.014 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.069 7.990 -7.353 1.00 0.00 H new ATOM 388 N PHE A 23 -2.970 7.177 0.241 1.00 0.00 N ATOM 389 CA PHE A 23 -4.186 7.728 0.907 1.00 0.00 C ATOM 390 C PHE A 23 -4.455 9.154 0.418 1.00 0.00 C ATOM 391 O PHE A 23 -3.739 10.078 0.748 1.00 0.00 O ATOM 392 CB PHE A 23 -3.858 7.725 2.400 1.00 0.00 C ATOM 393 CG PHE A 23 -5.138 7.637 3.195 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.125 8.617 3.041 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.338 6.575 4.085 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.313 8.536 3.776 1.00 0.00 C ATOM 397 CE2 PHE A 23 -6.527 6.494 4.821 1.00 0.00 C ATOM 398 CZ PHE A 23 -7.514 7.474 4.667 1.00 0.00 C ATOM 0 H PHE A 23 -2.115 7.715 0.382 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.079 7.143 0.686 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.210 6.882 2.639 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.314 8.631 2.666 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.970 9.436 2.355 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.576 5.819 4.204 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.075 9.292 3.656 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.682 5.675 5.508 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.430 7.412 5.235 1.00 0.00 H new ATOM 408 N VAL A 24 -5.483 9.341 -0.366 1.00 0.00 N ATOM 409 CA VAL A 24 -5.791 10.710 -0.871 1.00 0.00 C ATOM 410 C VAL A 24 -6.597 11.490 0.171 1.00 0.00 C ATOM 411 O VAL A 24 -7.680 11.091 0.557 1.00 0.00 O ATOM 412 CB VAL A 24 -6.622 10.495 -2.136 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.659 11.791 -2.948 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.993 9.384 -2.980 1.00 0.00 C ATOM 0 H VAL A 24 -6.120 8.608 -0.677 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.887 11.285 -1.072 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.637 10.209 -1.858 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.251 11.638 -3.850 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.108 12.583 -2.349 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.644 12.076 -3.224 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.586 9.232 -3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.978 9.668 -3.257 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.966 8.460 -2.403 1.00 0.00 H new ATOM 424 N VAL A 25 -6.071 12.597 0.625 1.00 0.00 N ATOM 425 CA VAL A 25 -6.794 13.413 1.643 1.00 0.00 C ATOM 426 C VAL A 25 -7.843 14.299 0.964 1.00 0.00 C ATOM 427 O VAL A 25 -9.030 14.133 1.168 1.00 0.00 O ATOM 428 CB VAL A 25 -5.714 14.273 2.300 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.334 15.096 3.430 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.621 13.367 2.871 1.00 0.00 C ATOM 0 H VAL A 25 -5.168 12.972 0.333 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.322 12.794 2.369 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.281 14.944 1.558 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.564 15.709 3.898 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.114 15.740 3.025 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.766 14.426 4.173 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.850 13.978 3.340 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.055 12.697 3.614 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.179 12.779 2.067 1.00 0.00 H new ATOM 440 N ALA A 26 -7.415 15.236 0.155 1.00 0.00 N ATOM 441 CA ALA A 26 -8.390 16.126 -0.541 1.00 0.00 C ATOM 442 C ALA A 26 -9.579 15.298 -1.028 1.00 0.00 C ATOM 443 O ALA A 26 -10.708 15.747 -1.033 1.00 0.00 O ATOM 444 CB ALA A 26 -7.620 16.711 -1.725 1.00 0.00 C ATOM 0 H ALA A 26 -6.434 15.422 -0.052 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.783 16.909 0.108 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.272 17.379 -2.289 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.758 17.269 -1.359 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.281 15.903 -2.373 1.00 0.00 H new ATOM 450 N GLU A 27 -9.325 14.083 -1.421 1.00 0.00 N ATOM 451 CA GLU A 27 -10.424 13.197 -1.894 1.00 0.00 C ATOM 452 C GLU A 27 -10.357 11.871 -1.137 1.00 0.00 C ATOM 453 O GLU A 27 -9.658 10.962 -1.532 1.00 0.00 O ATOM 454 CB GLU A 27 -10.153 12.984 -3.383 1.00 0.00 C ATOM 455 CG GLU A 27 -11.260 13.650 -4.204 1.00 0.00 C ATOM 456 CD GLU A 27 -12.464 12.710 -4.295 1.00 0.00 C ATOM 457 OE1 GLU A 27 -12.357 11.596 -3.809 1.00 0.00 O ATOM 458 OE2 GLU A 27 -13.470 13.120 -4.848 1.00 0.00 O ATOM 0 H GLU A 27 -8.396 13.662 -1.435 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.414 13.622 -1.728 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.184 13.405 -3.651 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.111 11.918 -3.607 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.555 14.592 -3.741 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.894 13.887 -5.203 1.00 0.00 H new ATOM 465 N GLN A 28 -11.065 11.769 -0.041 1.00 0.00 N ATOM 466 CA GLN A 28 -11.040 10.512 0.770 1.00 0.00 C ATOM 467 C GLN A 28 -10.944 9.280 -0.134 1.00 0.00 C ATOM 468 O GLN A 28 -11.941 8.738 -0.569 1.00 0.00 O ATOM 469 CB GLN A 28 -12.363 10.509 1.534 1.00 0.00 C ATOM 470 CG GLN A 28 -12.210 9.691 2.818 1.00 0.00 C ATOM 471 CD GLN A 28 -12.629 8.243 2.553 1.00 0.00 C ATOM 472 OE1 GLN A 28 -13.184 7.938 1.517 1.00 0.00 O ATOM 473 NE2 GLN A 28 -12.385 7.332 3.456 1.00 0.00 N ATOM 0 H GLN A 28 -11.664 12.507 0.330 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.177 10.477 1.435 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.659 11.530 1.774 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -13.153 10.086 0.913 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.176 9.725 3.162 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.824 10.119 3.610 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.919 7.588 4.326 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.661 6.364 3.291 1.00 0.00 H new ATOM 482 N THR A 29 -9.751 8.833 -0.418 1.00 0.00 N ATOM 483 CA THR A 29 -9.598 7.634 -1.291 1.00 0.00 C ATOM 484 C THR A 29 -8.362 6.829 -0.881 1.00 0.00 C ATOM 485 O THR A 29 -7.313 6.950 -1.482 1.00 0.00 O ATOM 486 CB THR A 29 -9.436 8.189 -2.708 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.677 8.719 -3.152 1.00 0.00 O ATOM 488 CG2 THR A 29 -8.989 7.070 -3.649 1.00 0.00 C ATOM 0 H THR A 29 -8.879 9.244 -0.085 1.00 0.00 H new ATOM 0 HA THR A 29 -10.451 6.960 -1.215 1.00 0.00 H new ATOM 0 HB THR A 29 -8.684 8.978 -2.706 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.787 9.629 -2.805 1.00 0.00 H new ATOM 0 HG21 THR A 29 -8.874 7.467 -4.658 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.036 6.666 -3.307 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.738 6.278 -3.654 1.00 0.00 H new ATOM 496 N PRO A 30 -8.536 6.030 0.137 1.00 0.00 N ATOM 497 CA PRO A 30 -7.431 5.187 0.643 1.00 0.00 C ATOM 498 C PRO A 30 -7.252 3.953 -0.248 1.00 0.00 C ATOM 499 O PRO A 30 -7.869 2.928 -0.034 1.00 0.00 O ATOM 500 CB PRO A 30 -7.902 4.779 2.034 1.00 0.00 C ATOM 501 CG PRO A 30 -9.396 4.860 1.986 1.00 0.00 C ATOM 502 CD PRO A 30 -9.770 5.848 0.907 1.00 0.00 C ATOM 0 HA PRO A 30 -6.470 5.701 0.654 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.571 3.770 2.281 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -7.497 5.444 2.797 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -9.825 3.881 1.773 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.793 5.179 2.950 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.577 5.466 0.281 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.115 6.790 1.333 1.00 0.00 H new ATOM 510 N SER A 31 -6.416 4.041 -1.245 1.00 0.00 N ATOM 511 CA SER A 31 -6.204 2.871 -2.145 1.00 0.00 C ATOM 512 C SER A 31 -5.078 1.987 -1.601 1.00 0.00 C ATOM 513 O SER A 31 -4.124 2.467 -1.021 1.00 0.00 O ATOM 514 CB SER A 31 -5.808 3.476 -3.491 1.00 0.00 C ATOM 515 OG SER A 31 -6.051 2.527 -4.522 1.00 0.00 O ATOM 0 H SER A 31 -5.870 4.871 -1.476 1.00 0.00 H new ATOM 0 HA SER A 31 -7.091 2.243 -2.226 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.379 4.386 -3.676 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.755 3.757 -3.481 1.00 0.00 H new ATOM 0 HG SER A 31 -5.800 2.912 -5.387 1.00 0.00 H new ATOM 521 N CYS A 32 -5.185 0.697 -1.776 1.00 0.00 N ATOM 522 CA CYS A 32 -4.123 -0.214 -1.260 1.00 0.00 C ATOM 523 C CYS A 32 -3.562 -1.083 -2.391 1.00 0.00 C ATOM 524 O CYS A 32 -4.297 -1.675 -3.156 1.00 0.00 O ATOM 525 CB CYS A 32 -4.822 -1.081 -0.211 1.00 0.00 C ATOM 526 SG CYS A 32 -5.954 -2.230 -1.033 1.00 0.00 S ATOM 0 H CYS A 32 -5.960 0.236 -2.253 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.280 0.335 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.084 -1.634 0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.371 -0.451 0.489 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.612 -2.359 -2.280 1.00 0.00 H new ATOM 531 N VAL A 33 -2.265 -1.164 -2.495 1.00 0.00 N ATOM 532 CA VAL A 33 -1.647 -1.996 -3.567 1.00 0.00 C ATOM 533 C VAL A 33 -0.638 -2.971 -2.953 1.00 0.00 C ATOM 534 O VAL A 33 0.399 -2.578 -2.457 1.00 0.00 O ATOM 535 CB VAL A 33 -0.945 -0.998 -4.488 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.261 -1.750 -5.632 1.00 0.00 C ATOM 537 CG2 VAL A 33 -1.977 -0.025 -5.065 1.00 0.00 C ATOM 0 H VAL A 33 -1.603 -0.688 -1.882 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.381 -2.595 -4.107 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.198 -0.444 -3.920 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.239 -1.038 -6.288 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.473 -2.444 -5.223 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.008 -2.305 -6.201 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.478 0.687 -5.722 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.723 -0.581 -5.633 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.465 0.512 -4.252 1.00 0.00 H new ATOM 547 N CYS A 34 -0.940 -4.240 -2.977 1.00 0.00 N ATOM 548 CA CYS A 34 -0.006 -5.243 -2.386 1.00 0.00 C ATOM 549 C CYS A 34 1.107 -5.584 -3.381 1.00 0.00 C ATOM 550 O CYS A 34 0.926 -5.502 -4.580 1.00 0.00 O ATOM 551 CB CYS A 34 -0.866 -6.480 -2.113 1.00 0.00 C ATOM 552 SG CYS A 34 -2.435 -5.984 -1.355 1.00 0.00 S ATOM 0 H CYS A 34 -1.793 -4.627 -3.380 1.00 0.00 H new ATOM 0 HA CYS A 34 0.474 -4.869 -1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.055 -7.015 -3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.334 -7.165 -1.453 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.340 -6.076 -0.062 1.00 0.00 H new ATOM 557 N ASP A 35 2.256 -5.971 -2.895 1.00 0.00 N ATOM 558 CA ASP A 35 3.370 -6.322 -3.823 1.00 0.00 C ATOM 559 C ASP A 35 2.923 -7.436 -4.774 1.00 0.00 C ATOM 560 O ASP A 35 2.477 -8.483 -4.350 1.00 0.00 O ATOM 561 CB ASP A 35 4.504 -6.808 -2.920 1.00 0.00 C ATOM 562 CG ASP A 35 5.570 -5.716 -2.804 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.515 -4.778 -3.584 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.421 -5.835 -1.939 1.00 0.00 O ATOM 0 H ASP A 35 2.471 -6.059 -1.902 1.00 0.00 H new ATOM 0 HA ASP A 35 3.679 -5.478 -4.440 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.115 -7.057 -1.933 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.944 -7.718 -3.329 1.00 0.00 H new ATOM 569 N GLU A 36 3.033 -7.219 -6.055 1.00 0.00 N ATOM 570 CA GLU A 36 2.608 -8.267 -7.027 1.00 0.00 C ATOM 571 C GLU A 36 3.065 -9.651 -6.556 1.00 0.00 C ATOM 572 O GLU A 36 2.332 -10.616 -6.633 1.00 0.00 O ATOM 573 CB GLU A 36 3.295 -7.894 -8.340 1.00 0.00 C ATOM 574 CG GLU A 36 2.261 -7.329 -9.316 1.00 0.00 C ATOM 575 CD GLU A 36 1.679 -8.465 -10.157 1.00 0.00 C ATOM 576 OE1 GLU A 36 2.452 -9.277 -10.637 1.00 0.00 O ATOM 577 OE2 GLU A 36 0.468 -8.503 -10.308 1.00 0.00 O ATOM 0 H GLU A 36 3.398 -6.363 -6.471 1.00 0.00 H new ATOM 0 HA GLU A 36 1.524 -8.312 -7.132 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.078 -7.158 -8.157 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.777 -8.771 -8.772 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.466 -6.824 -8.768 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.725 -6.584 -9.963 1.00 0.00 H new ATOM 584 N GLY A 37 4.273 -9.756 -6.073 1.00 0.00 N ATOM 585 CA GLY A 37 4.776 -11.078 -5.603 1.00 0.00 C ATOM 586 C GLY A 37 4.459 -11.262 -4.117 1.00 0.00 C ATOM 587 O GLY A 37 5.309 -11.644 -3.336 1.00 0.00 O ATOM 0 H GLY A 37 4.933 -8.984 -5.984 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.316 -11.878 -6.183 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.852 -11.145 -5.765 1.00 0.00 H new ATOM 591 N TYR A 38 3.244 -10.999 -3.715 1.00 0.00 N ATOM 592 CA TYR A 38 2.887 -11.168 -2.275 1.00 0.00 C ATOM 593 C TYR A 38 1.768 -12.207 -2.121 1.00 0.00 C ATOM 594 O TYR A 38 1.160 -12.629 -3.085 1.00 0.00 O ATOM 595 CB TYR A 38 2.436 -9.773 -1.804 1.00 0.00 C ATOM 596 CG TYR A 38 0.936 -9.615 -1.947 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.335 -9.701 -3.210 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.148 -9.390 -0.813 1.00 0.00 C ATOM 599 CE1 TYR A 38 -1.052 -9.560 -3.336 1.00 0.00 C ATOM 600 CE2 TYR A 38 -1.239 -9.249 -0.940 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.839 -9.334 -2.201 1.00 0.00 C ATOM 602 OH TYR A 38 -3.206 -9.197 -2.327 1.00 0.00 O ATOM 0 H TYR A 38 2.487 -10.676 -4.317 1.00 0.00 H new ATOM 0 HA TYR A 38 3.723 -11.533 -1.679 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.724 -9.625 -0.763 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.944 -9.005 -2.388 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.942 -9.876 -4.086 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.610 -9.325 0.161 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.515 -9.626 -4.310 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.846 -9.075 -0.064 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.464 -8.278 -2.105 1.00 0.00 H new ATOM 612 N ILE A 39 1.494 -12.619 -0.913 1.00 0.00 N ATOM 613 CA ILE A 39 0.417 -13.628 -0.690 1.00 0.00 C ATOM 614 C ILE A 39 -0.217 -13.429 0.690 1.00 0.00 C ATOM 615 O ILE A 39 0.459 -13.136 1.657 1.00 0.00 O ATOM 616 CB ILE A 39 1.121 -14.983 -0.763 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.454 -15.306 -2.221 1.00 0.00 C ATOM 618 CG2 ILE A 39 0.200 -16.065 -0.199 1.00 0.00 C ATOM 619 CD1 ILE A 39 2.232 -16.622 -2.286 1.00 0.00 C ATOM 0 H ILE A 39 1.970 -12.300 -0.069 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.384 -13.544 -1.424 1.00 0.00 H new ATOM 0 HB ILE A 39 2.041 -14.948 -0.179 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.538 -15.383 -2.806 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.044 -14.500 -2.658 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.701 -17.032 -0.250 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.039 -15.835 0.839 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.719 -16.101 -0.783 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.470 -16.853 -3.324 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.155 -16.527 -1.715 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.626 -17.424 -1.865 1.00 0.00 H new ATOM 631 N GLY A 40 -1.508 -13.592 0.791 1.00 0.00 N ATOM 632 CA GLY A 40 -2.178 -13.417 2.111 1.00 0.00 C ATOM 633 C GLY A 40 -3.249 -12.331 2.004 1.00 0.00 C ATOM 634 O GLY A 40 -3.115 -11.383 1.255 1.00 0.00 O ATOM 0 H GLY A 40 -2.127 -13.838 0.018 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.630 -14.357 2.428 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.444 -13.144 2.869 1.00 0.00 H new ATOM 638 N ALA A 41 -4.313 -12.461 2.749 1.00 0.00 N ATOM 639 CA ALA A 41 -5.394 -11.436 2.690 1.00 0.00 C ATOM 640 C ALA A 41 -4.821 -10.049 2.999 1.00 0.00 C ATOM 641 O ALA A 41 -4.989 -9.116 2.240 1.00 0.00 O ATOM 642 CB ALA A 41 -6.394 -11.856 3.768 1.00 0.00 C ATOM 0 H ALA A 41 -4.480 -13.232 3.395 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.857 -11.377 1.705 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.224 -11.150 3.789 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.772 -12.854 3.545 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -5.900 -11.865 4.739 1.00 0.00 H new ATOM 648 N ARG A 42 -4.148 -9.908 4.108 1.00 0.00 N ATOM 649 CA ARG A 42 -3.564 -8.584 4.465 1.00 0.00 C ATOM 650 C ARG A 42 -2.104 -8.506 4.010 1.00 0.00 C ATOM 651 O ARG A 42 -1.333 -7.705 4.502 1.00 0.00 O ATOM 652 CB ARG A 42 -3.654 -8.510 5.990 1.00 0.00 C ATOM 653 CG ARG A 42 -4.914 -7.739 6.392 1.00 0.00 C ATOM 654 CD ARG A 42 -6.105 -8.697 6.441 1.00 0.00 C ATOM 655 NE ARG A 42 -7.093 -8.130 5.481 1.00 0.00 N ATOM 656 CZ ARG A 42 -8.240 -7.684 5.914 1.00 0.00 C ATOM 657 NH1 ARG A 42 -9.161 -8.522 6.304 1.00 0.00 N ATOM 658 NH2 ARG A 42 -8.465 -6.399 5.957 1.00 0.00 N ATOM 0 H ARG A 42 -3.977 -10.653 4.783 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.090 -7.759 3.984 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.680 -9.515 6.412 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.769 -8.017 6.393 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.771 -7.270 7.365 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.107 -6.939 5.678 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.811 -9.707 6.155 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -6.521 -8.758 7.446 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.873 -8.091 4.486 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -8.984 -9.526 6.270 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -10.058 -8.173 6.643 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -7.744 -5.745 5.652 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -9.361 -6.049 6.295 1.00 0.00 H new ATOM 672 N CYS A 43 -1.718 -9.331 3.074 1.00 0.00 N ATOM 673 CA CYS A 43 -0.304 -9.299 2.591 1.00 0.00 C ATOM 674 C CYS A 43 0.634 -9.677 3.740 1.00 0.00 C ATOM 675 O CYS A 43 1.391 -8.862 4.226 1.00 0.00 O ATOM 676 CB CYS A 43 -0.039 -7.850 2.146 1.00 0.00 C ATOM 677 SG CYS A 43 -1.536 -7.106 1.443 1.00 0.00 S ATOM 0 H CYS A 43 -2.316 -10.023 2.624 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.136 -10.000 1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.300 -7.260 2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.762 -7.833 1.407 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.621 -7.411 0.182 1.00 0.00 H new ATOM 682 N GLU A 44 0.578 -10.902 4.189 1.00 0.00 N ATOM 683 CA GLU A 44 1.454 -11.319 5.324 1.00 0.00 C ATOM 684 C GLU A 44 2.649 -12.146 4.834 1.00 0.00 C ATOM 685 O GLU A 44 3.765 -11.949 5.272 1.00 0.00 O ATOM 686 CB GLU A 44 0.553 -12.169 6.219 1.00 0.00 C ATOM 687 CG GLU A 44 1.218 -12.354 7.585 1.00 0.00 C ATOM 688 CD GLU A 44 0.661 -13.608 8.260 1.00 0.00 C ATOM 689 OE1 GLU A 44 -0.541 -13.663 8.464 1.00 0.00 O ATOM 690 OE2 GLU A 44 1.444 -14.492 8.561 1.00 0.00 O ATOM 0 H GLU A 44 -0.034 -11.630 3.821 1.00 0.00 H new ATOM 0 HA GLU A 44 1.873 -10.458 5.845 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.418 -11.688 6.338 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.373 -13.139 5.756 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.298 -12.442 7.466 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.036 -11.480 8.211 1.00 0.00 H new ATOM 697 N ARG A 45 2.433 -13.075 3.943 1.00 0.00 N ATOM 698 CA ARG A 45 3.572 -13.908 3.456 1.00 0.00 C ATOM 699 C ARG A 45 3.868 -13.608 1.986 1.00 0.00 C ATOM 700 O ARG A 45 2.977 -13.528 1.166 1.00 0.00 O ATOM 701 CB ARG A 45 3.111 -15.356 3.629 1.00 0.00 C ATOM 702 CG ARG A 45 2.077 -15.700 2.555 1.00 0.00 C ATOM 703 CD ARG A 45 1.687 -17.175 2.676 1.00 0.00 C ATOM 704 NE ARG A 45 2.760 -17.914 1.953 1.00 0.00 N ATOM 705 CZ ARG A 45 2.720 -19.217 1.882 1.00 0.00 C ATOM 706 NH1 ARG A 45 1.924 -19.890 2.667 1.00 0.00 N ATOM 707 NH2 ARG A 45 3.476 -19.846 1.024 1.00 0.00 N ATOM 0 H ARG A 45 1.525 -13.293 3.533 1.00 0.00 H new ATOM 0 HA ARG A 45 4.491 -13.705 4.007 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.964 -16.031 3.555 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.680 -15.494 4.620 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.195 -15.069 2.669 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.486 -15.501 1.564 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.628 -17.484 3.720 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.709 -17.363 2.232 1.00 0.00 H new ATOM 0 HE ARG A 45 3.525 -17.402 1.514 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.332 -19.398 3.337 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.893 -20.908 2.611 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.097 -19.320 0.410 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.446 -20.864 0.968 1.00 0.00 H new ATOM 721 N VAL A 46 5.118 -13.441 1.648 1.00 0.00 N ATOM 722 CA VAL A 46 5.476 -13.145 0.232 1.00 0.00 C ATOM 723 C VAL A 46 5.755 -14.446 -0.527 1.00 0.00 C ATOM 724 O VAL A 46 6.041 -15.469 0.062 1.00 0.00 O ATOM 725 CB VAL A 46 6.740 -12.291 0.315 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.891 -13.132 0.871 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.108 -11.787 -1.083 1.00 0.00 C ATOM 0 H VAL A 46 5.907 -13.497 2.292 1.00 0.00 H new ATOM 0 HA VAL A 46 4.673 -12.635 -0.299 1.00 0.00 H new ATOM 0 HB VAL A 46 6.560 -11.441 0.974 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.792 -12.522 0.930 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.631 -13.492 1.866 1.00 0.00 H new ATOM 0 HG13 VAL A 46 8.071 -13.982 0.213 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.010 -11.178 -1.024 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.287 -12.637 -1.741 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.290 -11.187 -1.480 1.00 0.00 H new