USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=11 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 -172:sc= -0.0891 USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0.0117 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -55:sc= 1.2 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+ -172:sc= 0.0675 (180deg=0.058) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0.00089) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.368 K(o=0.37,f=-4.7!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0.011 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -50:sc= 0.414 USER MOD Single : A 42 CYS SG : rot 66:sc= -6.16! USER MOD Single : A 43 ASN : amide:sc= -0.0232 X(o=-0.023,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0162) USER MOD Single : A 50 GLN : amide:sc= -0.947 K(o=-0.95,f=-1.8!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -1.32 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 6.782 5.223 8.822 1.00 0.00 N ATOM 89 CA PRO A 7 5.801 6.131 8.222 1.00 0.00 C ATOM 90 C PRO A 7 5.800 7.505 8.885 1.00 0.00 C ATOM 91 O PRO A 7 6.329 7.673 9.984 1.00 0.00 O ATOM 92 CB PRO A 7 4.466 5.421 8.463 1.00 0.00 C ATOM 93 CG PRO A 7 4.703 4.565 9.659 1.00 0.00 C ATOM 94 CD PRO A 7 6.143 4.137 9.583 1.00 0.00 C ATOM 0 HA PRO A 7 6.014 6.323 7.170 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.663 6.137 8.641 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.174 4.823 7.600 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.508 5.117 10.579 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.038 3.701 9.658 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.583 4.028 10.574 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.251 3.176 9.080 1.00 0.00 H new ATOM 102 N ILE A 8 5.204 8.482 8.211 1.00 0.00 N ATOM 103 CA ILE A 8 5.134 9.840 8.737 1.00 0.00 C ATOM 104 C ILE A 8 3.760 10.128 9.333 1.00 0.00 C ATOM 105 O ILE A 8 2.732 9.823 8.728 1.00 0.00 O ATOM 106 CB ILE A 8 5.436 10.882 7.645 1.00 0.00 C ATOM 107 CG1 ILE A 8 6.799 10.605 7.007 1.00 0.00 C ATOM 108 CG2 ILE A 8 5.393 12.287 8.227 1.00 0.00 C ATOM 109 CD1 ILE A 8 7.958 10.772 7.964 1.00 0.00 C ATOM 0 H ILE A 8 4.763 8.359 7.300 1.00 0.00 H new ATOM 0 HA ILE A 8 5.890 9.916 9.519 1.00 0.00 H new ATOM 0 HB ILE A 8 4.672 10.807 6.871 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.807 9.589 6.613 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.938 11.277 6.160 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.609 13.013 7.443 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.402 12.480 8.638 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.138 12.376 9.018 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.892 10.560 7.444 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.976 11.795 8.339 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.843 10.081 8.799 1.00 0.00 H new ATOM 121 N CYS A 9 3.750 10.719 10.524 1.00 0.00 N ATOM 122 CA CYS A 9 2.504 11.051 11.203 1.00 0.00 C ATOM 123 C CYS A 9 2.382 12.557 11.411 1.00 0.00 C ATOM 124 O CYS A 9 3.367 13.290 11.317 1.00 0.00 O ATOM 125 CB CYS A 9 2.426 10.331 12.551 1.00 0.00 C ATOM 126 SG CYS A 9 2.154 8.534 12.419 1.00 0.00 S ATOM 0 H CYS A 9 4.592 10.978 11.038 1.00 0.00 H new ATOM 0 HA CYS A 9 1.678 10.721 10.574 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.351 10.508 13.100 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.618 10.768 13.138 1.00 0.00 H new ATOM 131 N LYS A 10 1.167 13.013 11.694 1.00 0.00 N ATOM 132 CA LYS A 10 0.914 14.432 11.917 1.00 0.00 C ATOM 133 C LYS A 10 0.375 14.674 13.323 1.00 0.00 C ATOM 134 O LYS A 10 -0.314 13.825 13.889 1.00 0.00 O ATOM 135 CB LYS A 10 -0.078 14.964 10.881 1.00 0.00 C ATOM 136 CG LYS A 10 -1.511 14.526 11.130 1.00 0.00 C ATOM 137 CD LYS A 10 -2.187 14.072 9.847 1.00 0.00 C ATOM 138 CE LYS A 10 -3.673 13.824 10.057 1.00 0.00 C ATOM 139 NZ LYS A 10 -4.235 12.911 9.023 1.00 0.00 N ATOM 0 H LYS A 10 0.341 12.420 11.775 1.00 0.00 H new ATOM 0 HA LYS A 10 1.859 14.964 11.812 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.036 16.053 10.876 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.229 14.628 9.890 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.523 13.713 11.856 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.074 15.351 11.566 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.049 14.829 9.075 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.712 13.159 9.488 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.833 13.395 11.046 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.207 14.774 10.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.249 12.767 9.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.105 13.332 8.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.743 11.996 9.064 1.00 0.00 H new ATOM 153 N SER A 11 0.692 15.838 13.882 1.00 0.00 N ATOM 154 CA SER A 11 0.241 16.190 15.223 1.00 0.00 C ATOM 155 C SER A 11 0.067 17.700 15.358 1.00 0.00 C ATOM 156 O SER A 11 0.784 18.478 14.727 1.00 0.00 O ATOM 157 CB SER A 11 1.238 15.685 16.268 1.00 0.00 C ATOM 158 OG SER A 11 1.392 16.621 17.320 1.00 0.00 O ATOM 0 H SER A 11 1.259 16.553 13.427 1.00 0.00 H new ATOM 0 HA SER A 11 -0.725 15.713 15.392 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.895 14.732 16.672 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.203 15.502 15.796 1.00 0.00 H new ATOM 0 HG SER A 11 2.123 16.336 17.907 1.00 0.00 H new ATOM 164 N ARG A 12 -0.890 18.107 16.186 1.00 0.00 N ATOM 165 CA ARG A 12 -1.160 19.523 16.404 1.00 0.00 C ATOM 166 C ARG A 12 -0.216 20.101 17.453 1.00 0.00 C ATOM 167 O ARG A 12 0.120 19.438 18.434 1.00 0.00 O ATOM 168 CB ARG A 12 -2.612 19.725 16.842 1.00 0.00 C ATOM 169 CG ARG A 12 -2.964 19.007 18.135 1.00 0.00 C ATOM 170 CD ARG A 12 -4.044 17.960 17.914 1.00 0.00 C ATOM 171 NE ARG A 12 -4.661 17.537 19.168 1.00 0.00 N ATOM 172 CZ ARG A 12 -5.554 18.265 19.830 1.00 0.00 C ATOM 173 NH1 ARG A 12 -5.933 19.445 19.358 1.00 0.00 N ATOM 174 NH2 ARG A 12 -6.070 17.812 20.965 1.00 0.00 N ATOM 0 H ARG A 12 -1.491 17.476 16.717 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.995 20.048 15.463 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.800 20.791 16.966 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.274 19.374 16.050 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.072 18.531 18.543 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.304 19.732 18.874 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.810 18.363 17.251 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.612 17.094 17.412 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.392 16.633 19.557 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.539 19.796 18.485 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.619 20.002 19.868 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.781 16.904 21.330 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.755 18.371 21.473 1.00 0.00 H new ATOM 188 N SER A 13 0.210 21.342 17.239 1.00 0.00 N ATOM 189 CA SER A 13 1.119 22.009 18.164 1.00 0.00 C ATOM 190 C SER A 13 0.351 22.645 19.318 1.00 0.00 C ATOM 191 O SER A 13 0.829 22.684 20.452 1.00 0.00 O ATOM 192 CB SER A 13 1.936 23.075 17.430 1.00 0.00 C ATOM 193 OG SER A 13 3.315 22.958 17.732 1.00 0.00 O ATOM 0 H SER A 13 -0.060 21.906 16.433 1.00 0.00 H new ATOM 0 HA SER A 13 1.797 21.259 18.572 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.786 22.976 16.355 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.582 24.067 17.711 1.00 0.00 H new ATOM 0 HG SER A 13 3.442 22.995 18.703 1.00 0.00 H new ATOM 199 N HIS A 14 -0.845 23.144 19.020 1.00 0.00 N ATOM 200 CA HIS A 14 -1.682 23.780 20.032 1.00 0.00 C ATOM 201 C HIS A 14 -0.972 24.982 20.647 1.00 0.00 C ATOM 202 O HIS A 14 -1.311 25.418 21.747 1.00 0.00 O ATOM 203 CB HIS A 14 -2.049 22.775 21.124 1.00 0.00 C ATOM 204 CG HIS A 14 -3.502 22.791 21.489 1.00 0.00 C ATOM 205 ND1 HIS A 14 -4.476 22.185 20.724 1.00 0.00 N ATOM 206 CD2 HIS A 14 -4.143 23.342 22.545 1.00 0.00 C ATOM 207 CE1 HIS A 14 -5.655 22.365 21.293 1.00 0.00 C ATOM 208 NE2 HIS A 14 -5.480 23.064 22.400 1.00 0.00 N ATOM 0 H HIS A 14 -1.256 23.120 18.087 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.594 24.129 19.548 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.778 21.773 20.791 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.457 22.986 22.014 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.688 23.897 23.352 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.600 22.002 20.917 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.218 23.351 23.043 1.00 0.00 H new ATOM 216 N GLU A 15 0.014 25.512 19.930 1.00 0.00 N ATOM 217 CA GLU A 15 0.772 26.662 20.408 1.00 0.00 C ATOM 218 C GLU A 15 1.069 27.630 19.267 1.00 0.00 C ATOM 219 O GLU A 15 0.869 28.839 19.395 1.00 0.00 O ATOM 220 CB GLU A 15 2.080 26.206 21.057 1.00 0.00 C ATOM 221 CG GLU A 15 2.907 25.284 20.177 1.00 0.00 C ATOM 222 CD GLU A 15 3.585 24.179 20.964 1.00 0.00 C ATOM 223 OE1 GLU A 15 4.124 24.470 22.052 1.00 0.00 O ATOM 224 OE2 GLU A 15 3.577 23.023 20.491 1.00 0.00 O ATOM 0 H GLU A 15 0.306 25.164 19.017 1.00 0.00 H new ATOM 0 HA GLU A 15 0.167 27.179 21.153 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.675 27.083 21.310 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.853 25.694 21.992 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.264 24.841 19.416 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.663 25.869 19.654 1.00 0.00 H new ATOM 231 N TYR A 16 1.547 27.091 18.151 1.00 0.00 N ATOM 232 CA TYR A 16 1.875 27.906 16.987 1.00 0.00 C ATOM 233 C TYR A 16 0.889 27.654 15.850 1.00 0.00 C ATOM 234 O TYR A 16 1.286 27.439 14.705 1.00 0.00 O ATOM 235 CB TYR A 16 3.300 27.611 16.517 1.00 0.00 C ATOM 236 CG TYR A 16 3.933 28.751 15.751 1.00 0.00 C ATOM 237 CD1 TYR A 16 4.620 29.761 16.413 1.00 0.00 C ATOM 238 CD2 TYR A 16 3.843 28.818 14.366 1.00 0.00 C ATOM 239 CE1 TYR A 16 5.199 30.805 15.718 1.00 0.00 C ATOM 240 CE2 TYR A 16 4.421 29.857 13.663 1.00 0.00 C ATOM 241 CZ TYR A 16 5.098 30.849 14.343 1.00 0.00 C ATOM 242 OH TYR A 16 5.673 31.886 13.646 1.00 0.00 O ATOM 0 H TYR A 16 1.716 26.093 18.028 1.00 0.00 H new ATOM 0 HA TYR A 16 1.806 28.954 17.278 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.919 27.379 17.384 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.289 26.722 15.886 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.703 29.729 17.489 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.312 28.045 13.830 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.728 31.583 16.248 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.344 29.893 12.586 1.00 0.00 H new ATOM 0 HH TYR A 16 5.511 31.765 12.687 1.00 0.00 H new ATOM 252 N LYS A 17 -0.399 27.682 16.176 1.00 0.00 N ATOM 253 CA LYS A 17 -1.444 27.458 15.184 1.00 0.00 C ATOM 254 C LYS A 17 -2.573 28.471 15.346 1.00 0.00 C ATOM 255 O LYS A 17 -3.650 28.140 15.840 1.00 0.00 O ATOM 256 CB LYS A 17 -1.997 26.037 15.307 1.00 0.00 C ATOM 257 CG LYS A 17 -1.821 25.434 16.690 1.00 0.00 C ATOM 258 CD LYS A 17 -2.577 26.225 17.744 1.00 0.00 C ATOM 259 CE LYS A 17 -4.068 25.927 17.702 1.00 0.00 C ATOM 260 NZ LYS A 17 -4.869 27.010 18.337 1.00 0.00 N ATOM 0 H LYS A 17 -0.744 27.858 17.120 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.005 27.585 14.195 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.058 26.046 15.056 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.501 25.399 14.576 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.173 24.403 16.686 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.761 25.408 16.944 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.185 25.984 18.732 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.413 27.291 17.587 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.384 25.801 16.666 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.264 24.984 18.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.862 26.710 18.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.496 27.206 19.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.809 27.871 17.757 1.00 0.00 H new ATOM 315 N ILE A 21 0.192 30.747 7.076 1.00 0.00 N ATOM 316 CA ILE A 21 -0.162 30.607 5.669 1.00 0.00 C ATOM 317 C ILE A 21 0.945 29.904 4.891 1.00 0.00 C ATOM 318 O ILE A 21 0.676 29.107 3.993 1.00 0.00 O ATOM 319 CB ILE A 21 -0.440 31.976 5.019 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.506 32.734 5.813 1.00 0.00 C ATOM 321 CG2 ILE A 21 -0.876 31.797 3.573 1.00 0.00 C ATOM 322 CD1 ILE A 21 -2.811 31.980 5.945 1.00 0.00 C ATOM 0 HA ILE A 21 -1.069 30.004 5.631 1.00 0.00 H new ATOM 0 HB ILE A 21 0.480 32.561 5.030 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.119 32.952 6.809 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.696 33.691 5.328 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.069 32.773 3.128 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.087 31.293 3.015 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.785 31.197 3.539 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.520 32.577 6.519 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.220 31.785 4.954 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.635 31.034 6.457 1.00 0.00 H new ATOM 334 N GLN A 22 2.191 30.204 5.244 1.00 0.00 N ATOM 335 CA GLN A 22 3.339 29.599 4.579 1.00 0.00 C ATOM 336 C GLN A 22 3.635 28.217 5.153 1.00 0.00 C ATOM 337 O GLN A 22 3.878 28.071 6.351 1.00 0.00 O ATOM 338 CB GLN A 22 4.569 30.497 4.721 1.00 0.00 C ATOM 339 CG GLN A 22 4.559 31.695 3.785 1.00 0.00 C ATOM 340 CD GLN A 22 4.177 32.982 4.489 1.00 0.00 C ATOM 341 OE1 GLN A 22 4.974 33.559 5.228 1.00 0.00 O ATOM 342 NE2 GLN A 22 2.951 33.440 4.262 1.00 0.00 N ATOM 0 H GLN A 22 2.431 30.862 5.986 1.00 0.00 H new ATOM 0 HA GLN A 22 3.098 29.489 3.522 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.633 30.851 5.750 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.464 29.905 4.531 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.546 31.810 3.337 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.859 31.509 2.971 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.323 32.929 3.642 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.638 34.302 4.708 1.00 0.00 H new ATOM 351 N ASP A 23 3.613 27.207 4.291 1.00 0.00 N ATOM 352 CA ASP A 23 3.879 25.836 4.713 1.00 0.00 C ATOM 353 C ASP A 23 5.263 25.721 5.345 1.00 0.00 C ATOM 354 O ASP A 23 5.443 25.028 6.346 1.00 0.00 O ATOM 355 CB ASP A 23 3.769 24.883 3.522 1.00 0.00 C ATOM 356 CG ASP A 23 4.597 25.339 2.337 1.00 0.00 C ATOM 357 OD1 ASP A 23 5.820 25.088 2.337 1.00 0.00 O ATOM 358 OD2 ASP A 23 4.022 25.947 1.410 1.00 0.00 O ATOM 0 H ASP A 23 3.414 27.311 3.296 1.00 0.00 H new ATOM 0 HA ASP A 23 3.134 25.561 5.459 1.00 0.00 H new ATOM 0 HB2 ASP A 23 4.093 23.888 3.826 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.724 24.801 3.222 1.00 0.00 H new ATOM 363 N MET A 24 6.237 26.405 4.753 1.00 0.00 N ATOM 364 CA MET A 24 7.604 26.379 5.259 1.00 0.00 C ATOM 365 C MET A 24 7.656 26.848 6.710 1.00 0.00 C ATOM 366 O MET A 24 8.319 26.235 7.547 1.00 0.00 O ATOM 367 CB MET A 24 8.508 27.260 4.394 1.00 0.00 C ATOM 368 CG MET A 24 9.588 26.485 3.658 1.00 0.00 C ATOM 369 SD MET A 24 9.174 26.186 1.929 1.00 0.00 S ATOM 370 CE MET A 24 9.702 24.484 1.744 1.00 0.00 C ATOM 0 H MET A 24 6.105 26.983 3.923 1.00 0.00 H new ATOM 0 HA MET A 24 7.961 25.350 5.215 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.895 27.792 3.667 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.979 28.013 5.025 1.00 0.00 H new ATOM 0 HG2 MET A 24 10.526 27.037 3.712 1.00 0.00 H new ATOM 0 HG3 MET A 24 9.750 25.531 4.159 1.00 0.00 H new ATOM 0 HE1 MET A 24 9.511 24.153 0.723 1.00 0.00 H new ATOM 0 HE2 MET A 24 10.769 24.409 1.956 1.00 0.00 H new ATOM 0 HE3 MET A 24 9.148 23.854 2.440 1.00 0.00 H new ATOM 380 N ASP A 25 6.954 27.938 7.000 1.00 0.00 N ATOM 381 CA ASP A 25 6.919 28.488 8.350 1.00 0.00 C ATOM 382 C ASP A 25 6.419 27.448 9.348 1.00 0.00 C ATOM 383 O ASP A 25 7.037 27.225 10.390 1.00 0.00 O ATOM 384 CB ASP A 25 6.025 29.728 8.396 1.00 0.00 C ATOM 385 CG ASP A 25 6.748 30.980 7.940 1.00 0.00 C ATOM 386 OD1 ASP A 25 7.963 31.094 8.207 1.00 0.00 O ATOM 387 OD2 ASP A 25 6.100 31.847 7.318 1.00 0.00 O ATOM 0 H ASP A 25 6.402 28.458 6.318 1.00 0.00 H new ATOM 0 HA ASP A 25 7.935 28.772 8.626 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.151 29.566 7.765 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.661 29.872 9.413 1.00 0.00 H new ATOM 392 N CYS A 26 5.297 26.816 9.024 1.00 0.00 N ATOM 393 CA CYS A 26 4.712 25.801 9.891 1.00 0.00 C ATOM 394 C CYS A 26 5.718 24.693 10.187 1.00 0.00 C ATOM 395 O CYS A 26 5.676 24.069 11.247 1.00 0.00 O ATOM 396 CB CYS A 26 3.459 25.208 9.244 1.00 0.00 C ATOM 397 SG CYS A 26 1.945 26.181 9.525 1.00 0.00 S ATOM 0 H CYS A 26 4.774 26.989 8.166 1.00 0.00 H new ATOM 0 HA CYS A 26 4.436 26.278 10.832 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.626 25.117 8.171 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.307 24.200 9.629 1.00 0.00 H new ATOM 402 N ASN A 27 6.622 24.454 9.242 1.00 0.00 N ATOM 403 CA ASN A 27 7.639 23.421 9.401 1.00 0.00 C ATOM 404 C ASN A 27 8.670 23.830 10.449 1.00 0.00 C ATOM 405 O ASN A 27 8.973 23.068 11.367 1.00 0.00 O ATOM 406 CB ASN A 27 8.333 23.150 8.065 1.00 0.00 C ATOM 407 CG ASN A 27 9.172 21.887 8.095 1.00 0.00 C ATOM 408 OD1 ASN A 27 8.673 20.790 7.845 1.00 0.00 O ATOM 409 ND2 ASN A 27 10.455 22.037 8.404 1.00 0.00 N ATOM 0 H ASN A 27 6.671 24.962 8.359 1.00 0.00 H new ATOM 0 HA ASN A 27 7.146 22.509 9.738 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.582 23.066 7.279 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.968 23.999 7.810 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.069 21.223 8.441 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.826 22.966 8.604 1.00 0.00 H new ATOM 416 N ALA A 28 9.206 25.037 10.305 1.00 0.00 N ATOM 417 CA ALA A 28 10.200 25.549 11.239 1.00 0.00 C ATOM 418 C ALA A 28 9.609 25.712 12.636 1.00 0.00 C ATOM 419 O ALA A 28 10.299 25.528 13.638 1.00 0.00 O ATOM 420 CB ALA A 28 10.759 26.874 10.743 1.00 0.00 C ATOM 0 H ALA A 28 8.968 25.679 9.549 1.00 0.00 H new ATOM 0 HA ALA A 28 11.012 24.824 11.298 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.500 27.244 11.451 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.228 26.730 9.769 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.950 27.599 10.652 1.00 0.00 H new ATOM 426 N ALA A 29 8.327 26.058 12.694 1.00 0.00 N ATOM 427 CA ALA A 29 7.643 26.245 13.967 1.00 0.00 C ATOM 428 C ALA A 29 7.650 24.959 14.787 1.00 0.00 C ATOM 429 O ALA A 29 7.982 24.969 15.973 1.00 0.00 O ATOM 430 CB ALA A 29 6.216 26.718 13.735 1.00 0.00 C ATOM 0 H ALA A 29 7.741 26.214 11.874 1.00 0.00 H new ATOM 0 HA ALA A 29 8.179 27.008 14.531 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.717 26.853 14.695 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.230 27.665 13.196 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.677 25.974 13.148 1.00 0.00 H new ATOM 436 N CYS A 30 7.281 23.854 14.149 1.00 0.00 N ATOM 437 CA CYS A 30 7.244 22.560 14.819 1.00 0.00 C ATOM 438 C CYS A 30 8.641 21.954 14.911 1.00 0.00 C ATOM 439 O CYS A 30 9.084 21.547 15.985 1.00 0.00 O ATOM 440 CB CYS A 30 6.309 21.604 14.075 1.00 0.00 C ATOM 441 SG CYS A 30 4.723 22.350 13.580 1.00 0.00 S ATOM 0 H CYS A 30 7.003 23.829 13.168 1.00 0.00 H new ATOM 0 HA CYS A 30 6.867 22.713 15.830 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.818 21.235 13.185 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.110 20.741 14.710 1.00 0.00 H new ATOM 446 N VAL A 31 9.332 21.898 13.777 1.00 0.00 N ATOM 447 CA VAL A 31 10.679 21.343 13.728 1.00 0.00 C ATOM 448 C VAL A 31 11.590 22.023 14.745 1.00 0.00 C ATOM 449 O VAL A 31 12.600 21.458 15.165 1.00 0.00 O ATOM 450 CB VAL A 31 11.296 21.489 12.324 1.00 0.00 C ATOM 451 CG1 VAL A 31 12.077 22.790 12.216 1.00 0.00 C ATOM 452 CG2 VAL A 31 12.185 20.296 12.007 1.00 0.00 C ATOM 0 H VAL A 31 8.981 22.231 12.879 1.00 0.00 H new ATOM 0 HA VAL A 31 10.594 20.284 13.971 1.00 0.00 H new ATOM 0 HB VAL A 31 10.489 21.517 11.592 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.505 22.875 11.217 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.409 23.632 12.397 1.00 0.00 H new ATOM 0 HG13 VAL A 31 12.877 22.796 12.956 1.00 0.00 H new ATOM 0 HG21 VAL A 31 12.613 20.415 11.012 1.00 0.00 H new ATOM 0 HG22 VAL A 31 12.988 20.235 12.742 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.592 19.382 12.040 1.00 0.00 H new ATOM 462 N LYS A 32 11.226 23.239 15.137 1.00 0.00 N ATOM 463 CA LYS A 32 12.008 23.997 16.106 1.00 0.00 C ATOM 464 C LYS A 32 11.351 23.963 17.482 1.00 0.00 C ATOM 465 O LYS A 32 11.997 24.231 18.494 1.00 0.00 O ATOM 466 CB LYS A 32 12.168 25.447 15.641 1.00 0.00 C ATOM 467 CG LYS A 32 13.279 26.196 16.356 1.00 0.00 C ATOM 468 CD LYS A 32 14.561 26.201 15.542 1.00 0.00 C ATOM 469 CE LYS A 32 14.759 27.526 14.822 1.00 0.00 C ATOM 470 NZ LYS A 32 16.194 27.784 14.518 1.00 0.00 N ATOM 0 H LYS A 32 10.393 23.721 14.798 1.00 0.00 H new ATOM 0 HA LYS A 32 12.992 23.535 16.182 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.366 25.456 14.569 1.00 0.00 H new ATOM 0 HB3 LYS A 32 11.227 25.975 15.796 1.00 0.00 H new ATOM 0 HG2 LYS A 32 12.964 27.222 16.546 1.00 0.00 H new ATOM 0 HG3 LYS A 32 13.465 25.735 17.326 1.00 0.00 H new ATOM 0 HD2 LYS A 32 15.411 26.012 16.198 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.534 25.390 14.814 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.186 27.524 13.895 1.00 0.00 H new ATOM 0 HE3 LYS A 32 14.367 28.336 15.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 16.286 28.696 14.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 16.737 27.811 15.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.562 27.025 13.910 1.00 0.00 H new ATOM 484 N GLU A 33 10.064 23.629 17.510 1.00 0.00 N ATOM 485 CA GLU A 33 9.321 23.559 18.763 1.00 0.00 C ATOM 486 C GLU A 33 9.991 22.596 19.740 1.00 0.00 C ATOM 487 O GLU A 33 10.135 22.898 20.924 1.00 0.00 O ATOM 488 CB GLU A 33 7.880 23.117 18.503 1.00 0.00 C ATOM 489 CG GLU A 33 6.877 24.258 18.544 1.00 0.00 C ATOM 490 CD GLU A 33 6.374 24.542 19.946 1.00 0.00 C ATOM 491 OE1 GLU A 33 6.323 23.597 20.761 1.00 0.00 O ATOM 492 OE2 GLU A 33 6.031 25.709 20.229 1.00 0.00 O ATOM 0 H GLU A 33 9.515 23.403 16.680 1.00 0.00 H new ATOM 0 HA GLU A 33 9.314 24.554 19.207 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.828 22.633 17.528 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.598 22.370 19.245 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.339 25.158 18.139 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.031 24.017 17.900 1.00 0.00 H new ATOM 499 N SER A 34 10.398 21.437 19.233 1.00 0.00 N ATOM 500 CA SER A 34 11.048 20.428 20.061 1.00 0.00 C ATOM 501 C SER A 34 11.855 19.458 19.202 1.00 0.00 C ATOM 502 O SER A 34 12.028 19.672 18.003 1.00 0.00 O ATOM 503 CB SER A 34 10.008 19.659 20.877 1.00 0.00 C ATOM 504 OG SER A 34 10.547 19.228 22.115 1.00 0.00 O ATOM 0 H SER A 34 10.289 21.173 18.254 1.00 0.00 H new ATOM 0 HA SER A 34 11.729 20.937 20.742 1.00 0.00 H new ATOM 0 HB2 SER A 34 9.140 20.294 21.056 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.660 18.797 20.308 1.00 0.00 H new ATOM 0 HG SER A 34 9.862 18.741 22.618 1.00 0.00 H new ATOM 510 N GLU A 35 12.345 18.392 19.826 1.00 0.00 N ATOM 511 CA GLU A 35 13.134 17.390 19.119 1.00 0.00 C ATOM 512 C GLU A 35 12.307 16.137 18.849 1.00 0.00 C ATOM 513 O GLU A 35 12.821 15.019 18.891 1.00 0.00 O ATOM 514 CB GLU A 35 14.381 17.026 19.928 1.00 0.00 C ATOM 515 CG GLU A 35 14.071 16.489 21.315 1.00 0.00 C ATOM 516 CD GLU A 35 14.950 17.102 22.389 1.00 0.00 C ATOM 517 OE1 GLU A 35 14.772 18.301 22.688 1.00 0.00 O ATOM 518 OE2 GLU A 35 15.815 16.381 22.929 1.00 0.00 O ATOM 0 H GLU A 35 12.210 18.200 20.819 1.00 0.00 H new ATOM 0 HA GLU A 35 13.441 17.815 18.163 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.955 16.280 19.379 1.00 0.00 H new ATOM 0 HB3 GLU A 35 15.013 17.909 20.022 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.025 16.685 21.551 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.201 15.407 21.319 1.00 0.00 H new ATOM 525 N SER A 36 11.021 16.332 18.572 1.00 0.00 N ATOM 526 CA SER A 36 10.120 15.218 18.300 1.00 0.00 C ATOM 527 C SER A 36 9.499 15.349 16.912 1.00 0.00 C ATOM 528 O SER A 36 9.286 14.355 16.218 1.00 0.00 O ATOM 529 CB SER A 36 9.020 15.153 19.360 1.00 0.00 C ATOM 530 OG SER A 36 9.197 14.034 20.211 1.00 0.00 O ATOM 0 H SER A 36 10.580 17.251 18.530 1.00 0.00 H new ATOM 0 HA SER A 36 10.701 14.296 18.334 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.026 16.068 19.952 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.046 15.094 18.875 1.00 0.00 H new ATOM 0 HG SER A 36 8.482 14.016 20.881 1.00 0.00 H new ATOM 536 N TYR A 37 9.209 16.583 16.516 1.00 0.00 N ATOM 537 CA TYR A 37 8.609 16.846 15.213 1.00 0.00 C ATOM 538 C TYR A 37 9.682 16.995 14.139 1.00 0.00 C ATOM 539 O TYR A 37 10.483 17.930 14.170 1.00 0.00 O ATOM 540 CB TYR A 37 7.749 18.110 15.270 1.00 0.00 C ATOM 541 CG TYR A 37 6.625 18.033 16.277 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.512 17.233 16.046 1.00 0.00 C ATOM 543 CD2 TYR A 37 6.675 18.760 17.460 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.482 17.160 16.964 1.00 0.00 C ATOM 545 CE2 TYR A 37 5.650 18.692 18.384 1.00 0.00 C ATOM 546 CZ TYR A 37 4.555 17.891 18.131 1.00 0.00 C ATOM 547 OH TYR A 37 3.532 17.820 19.048 1.00 0.00 O ATOM 0 H TYR A 37 9.379 17.417 17.078 1.00 0.00 H new ATOM 0 HA TYR A 37 7.977 15.996 14.954 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.385 18.961 15.513 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.328 18.298 14.282 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.451 16.659 15.133 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.530 19.389 17.661 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.624 16.534 16.769 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.705 19.263 19.299 1.00 0.00 H new ATOM 0 HH TYR A 37 3.740 18.394 19.815 1.00 0.00 H new ATOM 557 N THR A 38 9.692 16.066 13.188 1.00 0.00 N ATOM 558 CA THR A 38 10.665 16.092 12.104 1.00 0.00 C ATOM 559 C THR A 38 10.114 16.825 10.887 1.00 0.00 C ATOM 560 O THR A 38 10.492 16.537 9.752 1.00 0.00 O ATOM 561 CB THR A 38 11.080 14.668 11.687 1.00 0.00 C ATOM 562 OG1 THR A 38 12.256 14.719 10.872 1.00 0.00 O ATOM 563 CG2 THR A 38 9.957 13.979 10.925 1.00 0.00 C ATOM 0 H THR A 38 9.036 15.286 13.147 1.00 0.00 H new ATOM 0 HA THR A 38 11.540 16.623 12.479 1.00 0.00 H new ATOM 0 HB THR A 38 11.290 14.095 12.590 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.126 15.368 10.150 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.273 12.975 10.641 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.073 13.915 11.559 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.720 14.552 10.029 1.00 0.00 H new ATOM 571 N GLY A 39 9.218 17.777 11.131 1.00 0.00 N ATOM 572 CA GLY A 39 8.629 18.538 10.044 1.00 0.00 C ATOM 573 C GLY A 39 7.328 19.207 10.443 1.00 0.00 C ATOM 574 O GLY A 39 6.887 19.091 11.585 1.00 0.00 O ATOM 0 H GLY A 39 8.890 18.035 12.062 1.00 0.00 H new ATOM 0 HA2 GLY A 39 9.337 19.297 9.711 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.449 17.876 9.197 1.00 0.00 H new ATOM 578 N GLY A 40 6.713 19.911 9.498 1.00 0.00 N ATOM 579 CA GLY A 40 5.462 20.592 9.776 1.00 0.00 C ATOM 580 C GLY A 40 4.916 21.320 8.564 1.00 0.00 C ATOM 581 O GLY A 40 5.656 22.004 7.856 1.00 0.00 O ATOM 0 H GLY A 40 7.059 20.022 8.545 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.726 19.866 10.122 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.612 21.305 10.587 1.00 0.00 H new ATOM 585 N PHE A 41 3.618 21.172 8.322 1.00 0.00 N ATOM 586 CA PHE A 41 2.973 21.819 7.185 1.00 0.00 C ATOM 587 C PHE A 41 1.811 22.695 7.644 1.00 0.00 C ATOM 588 O PHE A 41 1.334 22.571 8.773 1.00 0.00 O ATOM 589 CB PHE A 41 2.474 20.770 6.190 1.00 0.00 C ATOM 590 CG PHE A 41 3.352 20.625 4.980 1.00 0.00 C ATOM 591 CD1 PHE A 41 4.711 20.392 5.118 1.00 0.00 C ATOM 592 CD2 PHE A 41 2.818 20.721 3.705 1.00 0.00 C ATOM 593 CE1 PHE A 41 5.521 20.259 4.006 1.00 0.00 C ATOM 594 CE2 PHE A 41 3.624 20.588 2.590 1.00 0.00 C ATOM 595 CZ PHE A 41 4.976 20.356 2.741 1.00 0.00 C ATOM 0 H PHE A 41 2.992 20.610 8.898 1.00 0.00 H new ATOM 0 HA PHE A 41 3.711 22.454 6.694 1.00 0.00 H new ATOM 0 HB2 PHE A 41 2.403 19.807 6.695 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.467 21.036 5.868 1.00 0.00 H new ATOM 0 HD1 PHE A 41 5.142 20.313 6.105 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.760 20.902 3.581 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.579 20.079 4.126 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.196 20.666 1.601 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.607 20.250 1.871 1.00 0.00 H new ATOM 605 N CYS A 42 1.361 23.581 6.762 1.00 0.00 N ATOM 606 CA CYS A 42 0.256 24.479 7.075 1.00 0.00 C ATOM 607 C CYS A 42 -0.988 24.111 6.272 1.00 0.00 C ATOM 608 O CYS A 42 -0.892 23.661 5.131 1.00 0.00 O ATOM 609 CB CYS A 42 0.653 25.928 6.787 1.00 0.00 C ATOM 610 SG CYS A 42 0.029 27.126 8.010 1.00 0.00 S ATOM 0 H CYS A 42 1.745 23.696 5.824 1.00 0.00 H new ATOM 0 HA CYS A 42 0.025 24.376 8.135 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.740 25.995 6.750 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.283 26.206 5.800 1.00 0.00 H new ATOM 0 HG CYS A 42 0.586 26.900 9.163 1.00 0.00 H new ATOM 615 N ASN A 43 -2.155 24.307 6.877 1.00 0.00 N ATOM 616 CA ASN A 43 -3.419 23.996 6.218 1.00 0.00 C ATOM 617 C ASN A 43 -4.490 25.018 6.585 1.00 0.00 C ATOM 618 O ASN A 43 -4.623 25.404 7.746 1.00 0.00 O ATOM 619 CB ASN A 43 -3.886 22.591 6.604 1.00 0.00 C ATOM 620 CG ASN A 43 -4.925 22.043 5.644 1.00 0.00 C ATOM 621 OD1 ASN A 43 -6.067 21.789 6.027 1.00 0.00 O ATOM 622 ND2 ASN A 43 -4.532 21.859 4.389 1.00 0.00 N ATOM 0 H ASN A 43 -2.252 24.679 7.822 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.258 24.036 5.141 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.028 21.920 6.628 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -4.302 22.613 7.611 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.187 21.493 3.698 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.575 22.083 4.116 1.00 0.00 H new ATOM 629 N GLY A 44 -5.252 25.453 5.586 1.00 0.00 N ATOM 630 CA GLY A 44 -6.302 26.427 5.824 1.00 0.00 C ATOM 631 C GLY A 44 -7.660 25.781 6.011 1.00 0.00 C ATOM 632 O GLY A 44 -8.220 25.213 5.073 1.00 0.00 O ATOM 0 H GLY A 44 -5.161 25.149 4.617 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.056 27.012 6.710 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.346 27.122 4.985 1.00 0.00 H new ATOM 636 N ARG A 45 -8.192 25.865 7.226 1.00 0.00 N ATOM 637 CA ARG A 45 -9.492 25.282 7.534 1.00 0.00 C ATOM 638 C ARG A 45 -10.284 26.184 8.476 1.00 0.00 C ATOM 639 O ARG A 45 -9.727 27.018 9.191 1.00 0.00 O ATOM 640 CB ARG A 45 -9.317 23.898 8.163 1.00 0.00 C ATOM 641 CG ARG A 45 -9.095 23.936 9.666 1.00 0.00 C ATOM 642 CD ARG A 45 -8.687 22.573 10.203 1.00 0.00 C ATOM 643 NE ARG A 45 -9.700 21.555 9.940 1.00 0.00 N ATOM 644 CZ ARG A 45 -9.655 20.326 10.441 1.00 0.00 C ATOM 645 NH1 ARG A 45 -8.651 19.964 11.228 1.00 0.00 N ATOM 646 NH2 ARG A 45 -10.615 19.456 10.156 1.00 0.00 N ATOM 0 H ARG A 45 -7.742 26.332 8.014 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.048 25.183 6.602 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -10.201 23.297 7.950 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -8.471 23.398 7.692 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -8.322 24.668 9.902 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -10.008 24.265 10.162 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.744 22.272 9.748 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.514 22.643 11.277 1.00 0.00 H new ATOM 0 HE ARG A 45 -10.486 21.801 9.338 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -7.911 20.630 11.450 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -8.619 19.019 11.612 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -11.389 19.731 9.551 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -10.579 18.512 10.542 1.00 0.00 H new ATOM 660 N PRO A 46 -11.614 26.015 8.477 1.00 0.00 N ATOM 661 CA PRO A 46 -12.511 26.805 9.326 1.00 0.00 C ATOM 662 C PRO A 46 -12.367 26.457 10.804 1.00 0.00 C ATOM 663 O PRO A 46 -12.078 25.319 11.173 1.00 0.00 O ATOM 664 CB PRO A 46 -13.905 26.424 8.821 1.00 0.00 C ATOM 665 CG PRO A 46 -13.735 25.069 8.227 1.00 0.00 C ATOM 666 CD PRO A 46 -12.346 25.040 7.651 1.00 0.00 C ATOM 0 HA PRO A 46 -12.296 27.872 9.263 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.631 26.412 9.634 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.267 27.138 8.081 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -13.860 24.293 8.982 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.482 24.885 7.454 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -11.904 24.046 7.717 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.342 25.322 6.598 1.00 0.00 H new ATOM 674 N PRO A 47 -12.573 27.459 11.672 1.00 0.00 N ATOM 675 CA PRO A 47 -12.917 28.818 11.244 1.00 0.00 C ATOM 676 C PRO A 47 -11.752 29.522 10.557 1.00 0.00 C ATOM 677 O PRO A 47 -11.905 30.083 9.472 1.00 0.00 O ATOM 678 CB PRO A 47 -13.270 29.524 12.556 1.00 0.00 C ATOM 679 CG PRO A 47 -12.525 28.771 13.603 1.00 0.00 C ATOM 680 CD PRO A 47 -12.485 27.342 13.137 1.00 0.00 C ATOM 0 HA PRO A 47 -13.724 28.823 10.511 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -12.972 30.572 12.534 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.344 29.502 12.741 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -11.518 29.169 13.728 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.022 28.852 14.570 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -11.566 26.844 13.446 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -13.314 26.763 13.544 1.00 0.00 H new ATOM 688 N PHE A 48 -10.587 29.489 11.196 1.00 0.00 N ATOM 689 CA PHE A 48 -9.396 30.125 10.646 1.00 0.00 C ATOM 690 C PHE A 48 -8.308 29.092 10.365 1.00 0.00 C ATOM 691 O PHE A 48 -8.339 27.981 10.896 1.00 0.00 O ATOM 692 CB PHE A 48 -8.868 31.189 11.611 1.00 0.00 C ATOM 693 CG PHE A 48 -9.067 30.837 13.057 1.00 0.00 C ATOM 694 CD1 PHE A 48 -8.611 29.629 13.559 1.00 0.00 C ATOM 695 CD2 PHE A 48 -9.709 31.715 13.915 1.00 0.00 C ATOM 696 CE1 PHE A 48 -8.794 29.302 14.890 1.00 0.00 C ATOM 697 CE2 PHE A 48 -9.894 31.395 15.247 1.00 0.00 C ATOM 698 CZ PHE A 48 -9.435 30.187 15.735 1.00 0.00 C ATOM 0 H PHE A 48 -10.443 29.029 12.095 1.00 0.00 H new ATOM 0 HA PHE A 48 -9.671 30.602 9.705 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -7.805 31.341 11.425 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -9.367 32.136 11.404 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -8.107 28.935 12.903 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -10.069 32.661 13.539 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -8.436 28.356 15.268 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -10.397 32.088 15.905 1.00 0.00 H new ATOM 0 HZ PHE A 48 -9.577 29.935 16.776 1.00 0.00 H new ATOM 708 N LYS A 49 -7.348 29.466 9.527 1.00 0.00 N ATOM 709 CA LYS A 49 -6.249 28.574 9.174 1.00 0.00 C ATOM 710 C LYS A 49 -5.564 28.035 10.426 1.00 0.00 C ATOM 711 O LYS A 49 -5.645 28.636 11.496 1.00 0.00 O ATOM 712 CB LYS A 49 -5.231 29.307 8.298 1.00 0.00 C ATOM 713 CG LYS A 49 -5.672 29.462 6.853 1.00 0.00 C ATOM 714 CD LYS A 49 -5.881 30.921 6.486 1.00 0.00 C ATOM 715 CE LYS A 49 -5.748 31.144 4.988 1.00 0.00 C ATOM 716 NZ LYS A 49 -6.796 30.412 4.223 1.00 0.00 N ATOM 0 H LYS A 49 -7.308 30.381 9.079 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.661 27.734 8.615 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.045 30.295 8.720 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.285 28.766 8.324 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.922 29.024 6.194 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.598 28.910 6.693 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.869 31.242 6.816 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.153 31.538 7.013 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.819 32.210 4.772 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.762 30.816 4.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.713 30.643 3.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.671 29.388 4.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -7.737 30.693 4.566 1.00 0.00 H new ATOM 730 N GLN A 50 -4.888 26.899 10.282 1.00 0.00 N ATOM 731 CA GLN A 50 -4.188 26.280 11.401 1.00 0.00 C ATOM 732 C GLN A 50 -2.864 25.674 10.947 1.00 0.00 C ATOM 733 O GLN A 50 -2.690 25.346 9.773 1.00 0.00 O ATOM 734 CB GLN A 50 -5.063 25.202 12.044 1.00 0.00 C ATOM 735 CG GLN A 50 -5.346 24.023 11.128 1.00 0.00 C ATOM 736 CD GLN A 50 -5.279 22.692 11.852 1.00 0.00 C ATOM 737 OE1 GLN A 50 -6.282 22.206 12.375 1.00 0.00 O ATOM 738 NE2 GLN A 50 -4.093 22.096 11.886 1.00 0.00 N ATOM 0 H GLN A 50 -4.811 26.389 9.402 1.00 0.00 H new ATOM 0 HA GLN A 50 -3.978 27.054 12.139 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -4.574 24.840 12.948 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.009 25.649 12.351 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -6.335 24.142 10.684 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -4.627 24.023 10.309 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.288 22.535 11.439 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.987 21.199 12.359 1.00 0.00 H new ATOM 747 N CYS A 51 -1.934 25.527 11.885 1.00 0.00 N ATOM 748 CA CYS A 51 -0.625 24.961 11.582 1.00 0.00 C ATOM 749 C CYS A 51 -0.561 23.492 11.989 1.00 0.00 C ATOM 750 O CYS A 51 -1.046 23.110 13.054 1.00 0.00 O ATOM 751 CB CYS A 51 0.473 25.749 12.298 1.00 0.00 C ATOM 752 SG CYS A 51 1.517 26.748 11.188 1.00 0.00 S ATOM 0 H CYS A 51 -2.063 25.792 12.861 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.467 25.029 10.506 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.012 26.407 13.035 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.107 25.052 12.846 1.00 0.00 H new ATOM 757 N PHE A 52 0.043 22.673 11.135 1.00 0.00 N ATOM 758 CA PHE A 52 0.171 21.245 11.405 1.00 0.00 C ATOM 759 C PHE A 52 1.639 20.839 11.498 1.00 0.00 C ATOM 760 O PHE A 52 2.481 21.333 10.747 1.00 0.00 O ATOM 761 CB PHE A 52 -0.526 20.433 10.311 1.00 0.00 C ATOM 762 CG PHE A 52 -1.767 19.732 10.785 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.733 18.916 11.905 1.00 0.00 C ATOM 764 CD2 PHE A 52 -2.968 19.889 10.111 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.874 18.269 12.342 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.111 19.245 10.544 1.00 0.00 C ATOM 767 CZ PHE A 52 -4.065 18.435 11.661 1.00 0.00 C ATOM 0 H PHE A 52 0.452 22.973 10.250 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.307 21.037 12.362 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.786 21.097 9.486 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.172 19.694 9.918 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.805 18.784 12.442 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.011 20.522 9.237 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.835 17.634 13.215 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.040 19.375 10.009 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.958 17.932 12.002 1.00 0.00 H new ATOM 777 N CYS A 53 1.939 19.935 12.425 1.00 0.00 N ATOM 778 CA CYS A 53 3.304 19.462 12.619 1.00 0.00 C ATOM 779 C CYS A 53 3.440 18.004 12.190 1.00 0.00 C ATOM 780 O CYS A 53 2.520 17.204 12.366 1.00 0.00 O ATOM 781 CB CYS A 53 3.716 19.615 14.084 1.00 0.00 C ATOM 782 SG CYS A 53 3.359 21.256 14.789 1.00 0.00 S ATOM 0 H CYS A 53 1.254 19.515 13.054 1.00 0.00 H new ATOM 0 HA CYS A 53 3.964 20.068 11.998 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.202 18.857 14.676 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.784 19.418 14.172 1.00 0.00 H new ATOM 787 N THR A 54 4.595 17.663 11.628 1.00 0.00 N ATOM 788 CA THR A 54 4.852 16.302 11.173 1.00 0.00 C ATOM 789 C THR A 54 5.955 15.647 11.997 1.00 0.00 C ATOM 790 O THR A 54 6.971 16.272 12.303 1.00 0.00 O ATOM 791 CB THR A 54 5.252 16.272 9.686 1.00 0.00 C ATOM 792 OG1 THR A 54 6.660 16.497 9.552 1.00 0.00 O ATOM 793 CG2 THR A 54 4.487 17.326 8.899 1.00 0.00 C ATOM 0 H THR A 54 5.368 18.311 11.477 1.00 0.00 H new ATOM 0 HA THR A 54 3.924 15.745 11.303 1.00 0.00 H new ATOM 0 HB THR A 54 5.003 15.290 9.285 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.906 16.475 8.604 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.786 17.286 7.852 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.417 17.134 8.979 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.709 18.314 9.302 1.00 0.00 H new ATOM 801 N LYS A 55 5.750 14.383 12.353 1.00 0.00 N ATOM 802 CA LYS A 55 6.727 13.641 13.140 1.00 0.00 C ATOM 803 C LYS A 55 6.715 12.162 12.768 1.00 0.00 C ATOM 804 O LYS A 55 5.744 11.644 12.215 1.00 0.00 O ATOM 805 CB LYS A 55 6.440 13.804 14.634 1.00 0.00 C ATOM 806 CG LYS A 55 5.419 12.815 15.169 1.00 0.00 C ATOM 807 CD LYS A 55 4.992 13.164 16.585 1.00 0.00 C ATOM 808 CE LYS A 55 6.060 12.783 17.599 1.00 0.00 C ATOM 809 NZ LYS A 55 5.467 12.238 18.851 1.00 0.00 N ATOM 0 H LYS A 55 4.915 13.851 12.108 1.00 0.00 H new ATOM 0 HA LYS A 55 7.715 14.045 12.920 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.371 13.688 15.189 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.083 14.817 14.818 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.546 12.804 14.517 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.841 11.810 15.153 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.790 14.233 16.652 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.062 12.648 16.823 1.00 0.00 H new ATOM 0 HE2 LYS A 55 6.728 12.042 17.161 1.00 0.00 H new ATOM 0 HE3 LYS A 55 6.665 13.658 17.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 6.227 11.990 19.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.849 12.954 19.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.910 11.388 18.630 1.00 0.00 H new ATOM 823 N PRO A 56 7.817 11.463 13.079 1.00 0.00 N ATOM 824 CA PRO A 56 7.956 10.033 12.788 1.00 0.00 C ATOM 825 C PRO A 56 7.047 9.173 13.659 1.00 0.00 C ATOM 826 O PRO A 56 7.121 9.220 14.887 1.00 0.00 O ATOM 827 CB PRO A 56 9.427 9.748 13.105 1.00 0.00 C ATOM 828 CG PRO A 56 9.809 10.792 14.097 1.00 0.00 C ATOM 829 CD PRO A 56 9.012 12.016 13.739 1.00 0.00 C ATOM 0 HA PRO A 56 7.673 9.796 11.762 1.00 0.00 H new ATOM 0 HB2 PRO A 56 9.557 8.746 13.514 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.044 9.809 12.209 1.00 0.00 H new ATOM 0 HG2 PRO A 56 9.587 10.465 15.113 1.00 0.00 H new ATOM 0 HG3 PRO A 56 10.879 10.997 14.055 1.00 0.00 H new ATOM 0 HD2 PRO A 56 8.750 12.598 14.623 1.00 0.00 H new ATOM 0 HD3 PRO A 56 9.568 12.678 13.075 1.00 0.00 H new ATOM 837 N CYS A 57 6.190 8.388 13.016 1.00 0.00 N ATOM 838 CA CYS A 57 5.265 7.517 13.731 1.00 0.00 C ATOM 839 C CYS A 57 6.013 6.619 14.712 1.00 0.00 C ATOM 840 O CYS A 57 7.242 6.651 14.789 1.00 0.00 O ATOM 841 CB CYS A 57 4.470 6.660 12.743 1.00 0.00 C ATOM 842 SG CYS A 57 3.610 7.618 11.454 1.00 0.00 S ATOM 0 H CYS A 57 6.117 8.337 12.000 1.00 0.00 H new ATOM 0 HA CYS A 57 4.575 8.146 14.293 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.148 5.953 12.264 1.00 0.00 H new ATOM 0 HB3 CYS A 57 3.736 6.074 13.296 1.00 0.00 H new