USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 458 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 39 CYS SG : rot -16:sc= -0.289 USER MOD Set 1.2: A 42 CYS SG : rot -79:sc= -0.945 USER MOD Set 1.3: A 60 CYS SG : rot 180:sc= -0.331 USER MOD Set 1.4: A 64 CYS SG : rot 159:sc= -0.574 USER MOD Set 2.1: A 27 SER OG : rot 180:sc= -0.272 USER MOD Set 2.2: A 51 HIS : no HD1:sc= -7.49! C(o=-7.8!,f=-14!) USER MOD Set 3.1: A 12 CYS SG : rot 165:sc= -0.64 USER MOD Set 3.2: A 15 CYS SG : rot -101:sc= -1.2 USER MOD Set 3.3: A 33 HIS : no HD1:sc= -0.57 K(o=-3.3,f=-5.2) USER MOD Set 3.4: A 36 CYS SG : rot 133:sc= -0.889 USER MOD Single : A 10 SER OG : rot -33:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 165:sc=-0.00809 (180deg=-0.131) USER MOD Single : A 14 LYS NZ :NH3+ -146:sc= -0.922 (180deg=-3.15!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 30:sc= 1.14 USER MOD Single : A 30 LYS NZ :NH3+ 147:sc= 0.693 (180deg=0.159) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00875) USER MOD Single : A 43 SER OG : rot -54:sc= 0.171 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 HIS : no HD1:sc= -4.42 X(o=-4.4,f=-4.8!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 HIS : no HD1:sc=0.000803 X(o=0.0008,f=-0.015) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 TYR OH : rot 94:sc= 0.393 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N SER A 10 -13.629 2.861 -7.427 1.00 0.00 N ATOM 94 CA SER A 10 -12.208 2.831 -7.753 1.00 0.00 C ATOM 95 C SER A 10 -11.781 1.433 -8.191 1.00 0.00 C ATOM 96 O SER A 10 -12.137 0.436 -7.563 1.00 0.00 O ATOM 97 CB SER A 10 -11.377 3.276 -6.548 1.00 0.00 C ATOM 98 OG SER A 10 -11.332 2.264 -5.558 1.00 0.00 O ATOM 0 HA SER A 10 -12.035 3.521 -8.579 1.00 0.00 H new ATOM 0 HB2 SER A 10 -10.365 3.519 -6.870 1.00 0.00 H new ATOM 0 HB3 SER A 10 -11.803 4.185 -6.124 1.00 0.00 H new ATOM 0 HG SER A 10 -12.177 1.767 -5.560 1.00 0.00 H new ATOM 104 N LYS A 11 -11.014 1.368 -9.275 1.00 0.00 N ATOM 105 CA LYS A 11 -10.536 0.094 -9.799 1.00 0.00 C ATOM 106 C LYS A 11 -9.195 -0.281 -9.175 1.00 0.00 C ATOM 107 O LYS A 11 -8.638 0.471 -8.376 1.00 0.00 O ATOM 108 CB LYS A 11 -10.401 0.164 -11.321 1.00 0.00 C ATOM 109 CG LYS A 11 -11.700 -0.106 -12.060 1.00 0.00 C ATOM 110 CD LYS A 11 -12.494 1.172 -12.277 1.00 0.00 C ATOM 111 CE LYS A 11 -11.930 1.991 -13.427 1.00 0.00 C ATOM 112 NZ LYS A 11 -12.219 1.365 -14.747 1.00 0.00 N ATOM 0 H LYS A 11 -10.710 2.183 -9.807 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.265 -0.674 -9.540 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.033 1.151 -11.600 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.652 -0.559 -11.644 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.483 -0.568 -13.023 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.301 -0.817 -11.493 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.535 0.924 -12.482 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.482 1.768 -11.365 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.354 2.995 -13.400 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.852 2.097 -13.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.052 2.058 -15.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.596 0.544 -14.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.211 1.055 -14.774 1.00 0.00 H new ATOM 126 N CYS A 12 -8.681 -1.449 -9.548 1.00 0.00 N ATOM 127 CA CYS A 12 -7.405 -1.924 -9.027 1.00 0.00 C ATOM 128 C CYS A 12 -6.359 -1.998 -10.135 1.00 0.00 C ATOM 129 O CYS A 12 -6.555 -2.640 -11.167 1.00 0.00 O ATOM 130 CB CYS A 12 -7.576 -3.300 -8.379 1.00 0.00 C ATOM 131 SG CYS A 12 -6.029 -4.017 -7.738 1.00 0.00 S ATOM 0 H CYS A 12 -9.129 -2.084 -10.209 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.061 -1.215 -8.274 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.292 -3.218 -7.561 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.005 -3.984 -9.111 1.00 0.00 H new ATOM 0 HG CYS A 12 -6.307 -5.002 -6.936 1.00 0.00 H new ATOM 136 N PRO A 13 -5.219 -1.325 -9.918 1.00 0.00 N ATOM 137 CA PRO A 13 -4.118 -1.300 -10.886 1.00 0.00 C ATOM 138 C PRO A 13 -3.415 -2.648 -11.000 1.00 0.00 C ATOM 139 O PRO A 13 -2.400 -2.775 -11.685 1.00 0.00 O ATOM 140 CB PRO A 13 -3.166 -0.247 -10.312 1.00 0.00 C ATOM 141 CG PRO A 13 -3.450 -0.236 -8.850 1.00 0.00 C ATOM 142 CD PRO A 13 -4.916 -0.538 -8.710 1.00 0.00 C ATOM 0 HA PRO A 13 -4.466 -1.076 -11.894 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.126 -0.504 -10.511 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.344 0.732 -10.757 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.847 -0.980 -8.330 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.208 0.733 -8.413 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.125 -1.101 -7.801 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.512 0.374 -8.664 1.00 0.00 H new ATOM 150 N LYS A 14 -3.962 -3.654 -10.326 1.00 0.00 N ATOM 151 CA LYS A 14 -3.389 -4.994 -10.353 1.00 0.00 C ATOM 152 C LYS A 14 -4.228 -5.928 -11.219 1.00 0.00 C ATOM 153 O LYS A 14 -3.715 -6.565 -12.140 1.00 0.00 O ATOM 154 CB LYS A 14 -3.285 -5.556 -8.933 1.00 0.00 C ATOM 155 CG LYS A 14 -2.374 -6.766 -8.822 1.00 0.00 C ATOM 156 CD LYS A 14 -0.942 -6.361 -8.515 1.00 0.00 C ATOM 157 CE LYS A 14 -0.108 -6.260 -9.783 1.00 0.00 C ATOM 158 NZ LYS A 14 0.945 -5.212 -9.672 1.00 0.00 N ATOM 0 H LYS A 14 -4.802 -3.566 -9.754 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.390 -4.925 -10.785 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.919 -4.774 -8.268 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.281 -5.829 -8.586 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.742 -7.428 -8.038 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.401 -7.330 -9.754 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.937 -5.402 -7.997 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.493 -7.090 -7.840 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.359 -7.223 -9.989 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.758 -6.034 -10.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.091 -4.767 -10.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.646 -4.491 -8.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.835 -5.646 -9.353 1.00 0.00 H new ATOM 172 N CYS A 15 -5.521 -6.002 -10.921 1.00 0.00 N ATOM 173 CA CYS A 15 -6.432 -6.856 -11.673 1.00 0.00 C ATOM 174 C CYS A 15 -7.499 -6.025 -12.379 1.00 0.00 C ATOM 175 O CYS A 15 -8.516 -6.553 -12.827 1.00 0.00 O ATOM 176 CB CYS A 15 -7.096 -7.873 -10.742 1.00 0.00 C ATOM 177 SG CYS A 15 -7.981 -7.128 -9.336 1.00 0.00 S ATOM 0 H CYS A 15 -5.961 -5.480 -10.163 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.852 -7.388 -12.428 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.797 -8.475 -11.320 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.333 -8.551 -10.359 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.246 -7.213 -8.267 1.00 0.00 H new ATOM 182 N ASP A 16 -7.258 -4.722 -12.474 1.00 0.00 N ATOM 183 CA ASP A 16 -8.197 -3.816 -13.126 1.00 0.00 C ATOM 184 C ASP A 16 -9.636 -4.180 -12.776 1.00 0.00 C ATOM 185 O ASP A 16 -10.490 -4.301 -13.655 1.00 0.00 O ATOM 186 CB ASP A 16 -8.004 -3.853 -14.643 1.00 0.00 C ATOM 187 CG ASP A 16 -8.458 -2.573 -15.316 1.00 0.00 C ATOM 188 OD1 ASP A 16 -7.663 -1.612 -15.360 1.00 0.00 O ATOM 189 OD2 ASP A 16 -9.610 -2.532 -15.798 1.00 0.00 O ATOM 0 H ASP A 16 -6.420 -4.269 -12.108 1.00 0.00 H new ATOM 0 HA ASP A 16 -7.999 -2.806 -12.766 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.951 -4.025 -14.868 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.560 -4.694 -15.057 1.00 0.00 H new ATOM 194 N LYS A 17 -9.899 -4.356 -11.485 1.00 0.00 N ATOM 195 CA LYS A 17 -11.234 -4.706 -11.016 1.00 0.00 C ATOM 196 C LYS A 17 -11.821 -3.589 -10.160 1.00 0.00 C ATOM 197 O LYS A 17 -11.093 -2.863 -9.482 1.00 0.00 O ATOM 198 CB LYS A 17 -11.190 -6.008 -10.213 1.00 0.00 C ATOM 199 CG LYS A 17 -11.115 -7.254 -11.078 1.00 0.00 C ATOM 200 CD LYS A 17 -12.480 -7.636 -11.626 1.00 0.00 C ATOM 201 CE LYS A 17 -12.368 -8.684 -12.722 1.00 0.00 C ATOM 202 NZ LYS A 17 -13.703 -9.076 -13.254 1.00 0.00 N ATOM 0 H LYS A 17 -9.204 -4.262 -10.745 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.873 -4.845 -11.888 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.327 -5.986 -9.547 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.077 -6.066 -9.583 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.425 -7.083 -11.904 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.713 -8.081 -10.493 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -13.103 -8.019 -10.818 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -12.977 -6.749 -12.019 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.753 -8.296 -13.534 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.860 -9.565 -12.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.583 -9.792 -13.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.281 -9.470 -12.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.178 -8.240 -13.650 1.00 0.00 H new ATOM 216 N THR A 18 -13.144 -3.455 -10.195 1.00 0.00 N ATOM 217 CA THR A 18 -13.828 -2.426 -9.423 1.00 0.00 C ATOM 218 C THR A 18 -13.735 -2.707 -7.928 1.00 0.00 C ATOM 219 O THR A 18 -14.614 -3.346 -7.350 1.00 0.00 O ATOM 220 CB THR A 18 -15.312 -2.318 -9.822 1.00 0.00 C ATOM 221 OG1 THR A 18 -15.431 -2.217 -11.245 1.00 0.00 O ATOM 222 CG2 THR A 18 -15.963 -1.109 -9.166 1.00 0.00 C ATOM 0 H THR A 18 -13.762 -4.047 -10.750 1.00 0.00 H new ATOM 0 HA THR A 18 -13.330 -1.482 -9.644 1.00 0.00 H new ATOM 0 HB THR A 18 -15.824 -3.217 -9.478 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.377 -2.150 -11.490 1.00 0.00 H new ATOM 0 HG21 THR A 18 -17.010 -1.054 -9.463 1.00 0.00 H new ATOM 0 HG22 THR A 18 -15.897 -1.204 -8.082 1.00 0.00 H new ATOM 0 HG23 THR A 18 -15.448 -0.202 -9.483 1.00 0.00 H new ATOM 230 N VAL A 19 -12.663 -2.226 -7.306 1.00 0.00 N ATOM 231 CA VAL A 19 -12.456 -2.424 -5.876 1.00 0.00 C ATOM 232 C VAL A 19 -13.635 -1.891 -5.070 1.00 0.00 C ATOM 233 O VAL A 19 -14.201 -0.847 -5.396 1.00 0.00 O ATOM 234 CB VAL A 19 -11.166 -1.734 -5.395 1.00 0.00 C ATOM 235 CG1 VAL A 19 -10.858 -2.118 -3.956 1.00 0.00 C ATOM 236 CG2 VAL A 19 -10.001 -2.084 -6.310 1.00 0.00 C ATOM 0 H VAL A 19 -11.925 -1.697 -7.770 1.00 0.00 H new ATOM 0 HA VAL A 19 -12.367 -3.498 -5.716 1.00 0.00 H new ATOM 0 HB VAL A 19 -11.317 -0.655 -5.433 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.943 -1.620 -3.635 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -11.683 -1.811 -3.313 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -10.727 -3.198 -3.888 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.098 -1.588 -5.955 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.847 -3.163 -6.307 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -10.223 -1.752 -7.324 1.00 0.00 H new ATOM 246 N TYR A 20 -14.000 -2.614 -4.018 1.00 0.00 N ATOM 247 CA TYR A 20 -15.114 -2.215 -3.166 1.00 0.00 C ATOM 248 C TYR A 20 -14.642 -1.956 -1.738 1.00 0.00 C ATOM 249 O TYR A 20 -13.601 -2.458 -1.315 1.00 0.00 O ATOM 250 CB TYR A 20 -16.198 -3.294 -3.168 1.00 0.00 C ATOM 251 CG TYR A 20 -16.317 -4.029 -4.484 1.00 0.00 C ATOM 252 CD1 TYR A 20 -16.892 -3.421 -5.593 1.00 0.00 C ATOM 253 CD2 TYR A 20 -15.855 -5.333 -4.619 1.00 0.00 C ATOM 254 CE1 TYR A 20 -17.004 -4.089 -6.797 1.00 0.00 C ATOM 255 CE2 TYR A 20 -15.961 -6.008 -5.819 1.00 0.00 C ATOM 256 CZ TYR A 20 -16.536 -5.382 -6.905 1.00 0.00 C ATOM 257 OH TYR A 20 -16.645 -6.051 -8.103 1.00 0.00 O ATOM 0 H TYR A 20 -13.541 -3.480 -3.734 1.00 0.00 H new ATOM 0 HA TYR A 20 -15.530 -1.290 -3.566 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -15.984 -4.013 -2.377 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -17.157 -2.834 -2.930 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -17.258 -2.408 -5.512 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -15.405 -5.827 -3.770 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -17.455 -3.602 -7.649 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -15.596 -7.021 -5.907 1.00 0.00 H new ATOM 0 HH TYR A 20 -16.267 -6.950 -8.011 1.00 0.00 H new ATOM 267 N PHE A 21 -15.417 -1.168 -1.000 1.00 0.00 N ATOM 268 CA PHE A 21 -15.080 -0.841 0.381 1.00 0.00 C ATOM 269 C PHE A 21 -14.600 -2.079 1.132 1.00 0.00 C ATOM 270 O PHE A 21 -13.784 -1.985 2.048 1.00 0.00 O ATOM 271 CB PHE A 21 -16.291 -0.235 1.094 1.00 0.00 C ATOM 272 CG PHE A 21 -16.058 0.024 2.555 1.00 0.00 C ATOM 273 CD1 PHE A 21 -15.047 0.876 2.969 1.00 0.00 C ATOM 274 CD2 PHE A 21 -16.851 -0.584 3.515 1.00 0.00 C ATOM 275 CE1 PHE A 21 -14.831 1.116 4.312 1.00 0.00 C ATOM 276 CE2 PHE A 21 -16.639 -0.348 4.860 1.00 0.00 C ATOM 277 CZ PHE A 21 -15.628 0.504 5.259 1.00 0.00 C ATOM 0 H PHE A 21 -16.282 -0.744 -1.335 1.00 0.00 H new ATOM 0 HA PHE A 21 -14.271 -0.110 0.368 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -16.559 0.702 0.605 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -17.142 -0.907 0.983 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -14.421 1.358 2.233 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -17.644 -1.250 3.209 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -14.039 1.782 4.621 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -17.263 -0.829 5.598 1.00 0.00 H new ATOM 0 HZ PHE A 21 -15.461 0.691 6.309 1.00 0.00 H new ATOM 287 N ALA A 22 -15.114 -3.240 0.737 1.00 0.00 N ATOM 288 CA ALA A 22 -14.738 -4.497 1.371 1.00 0.00 C ATOM 289 C ALA A 22 -13.223 -4.620 1.489 1.00 0.00 C ATOM 290 O ALA A 22 -12.692 -4.831 2.579 1.00 0.00 O ATOM 291 CB ALA A 22 -15.306 -5.672 0.589 1.00 0.00 C ATOM 0 H ALA A 22 -15.792 -3.335 -0.019 1.00 0.00 H new ATOM 0 HA ALA A 22 -15.156 -4.508 2.377 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.018 -6.605 1.073 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -16.393 -5.599 0.561 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.915 -5.655 -0.428 1.00 0.00 H new ATOM 297 N GLU A 23 -12.533 -4.489 0.361 1.00 0.00 N ATOM 298 CA GLU A 23 -11.079 -4.588 0.340 1.00 0.00 C ATOM 299 C GLU A 23 -10.454 -3.307 -0.206 1.00 0.00 C ATOM 300 O GLU A 23 -9.294 -3.294 -0.618 1.00 0.00 O ATOM 301 CB GLU A 23 -10.639 -5.784 -0.508 1.00 0.00 C ATOM 302 CG GLU A 23 -11.228 -7.106 -0.047 1.00 0.00 C ATOM 303 CD GLU A 23 -10.998 -8.226 -1.043 1.00 0.00 C ATOM 304 OE1 GLU A 23 -9.822 -8.544 -1.315 1.00 0.00 O ATOM 305 OE2 GLU A 23 -11.994 -8.783 -1.550 1.00 0.00 O ATOM 0 H GLU A 23 -12.957 -4.314 -0.550 1.00 0.00 H new ATOM 0 HA GLU A 23 -10.736 -4.732 1.365 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.927 -5.609 -1.545 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.551 -5.853 -0.487 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.788 -7.381 0.911 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -12.299 -6.985 0.117 1.00 0.00 H new ATOM 312 N LYS A 24 -11.232 -2.230 -0.206 1.00 0.00 N ATOM 313 CA LYS A 24 -10.758 -0.942 -0.700 1.00 0.00 C ATOM 314 C LYS A 24 -9.647 -0.394 0.190 1.00 0.00 C ATOM 315 O LYS A 24 -9.912 0.216 1.226 1.00 0.00 O ATOM 316 CB LYS A 24 -11.913 0.059 -0.766 1.00 0.00 C ATOM 317 CG LYS A 24 -11.530 1.389 -1.391 1.00 0.00 C ATOM 318 CD LYS A 24 -12.724 2.059 -2.051 1.00 0.00 C ATOM 319 CE LYS A 24 -12.607 3.575 -2.008 1.00 0.00 C ATOM 320 NZ LYS A 24 -13.663 4.236 -2.823 1.00 0.00 N ATOM 0 H LYS A 24 -12.195 -2.223 0.131 1.00 0.00 H new ATOM 0 HA LYS A 24 -10.357 -1.091 -1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.731 -0.380 -1.338 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.288 0.235 0.242 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -11.120 2.047 -0.625 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.745 1.232 -2.131 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.801 1.728 -3.087 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -13.640 1.749 -1.548 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.679 3.916 -0.975 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.625 3.874 -2.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.549 5.268 -2.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.579 3.931 -3.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -14.600 3.971 -2.458 1.00 0.00 H new ATOM 334 N VAL A 25 -8.402 -0.615 -0.221 1.00 0.00 N ATOM 335 CA VAL A 25 -7.251 -0.141 0.538 1.00 0.00 C ATOM 336 C VAL A 25 -6.514 0.962 -0.214 1.00 0.00 C ATOM 337 O VAL A 25 -5.937 0.725 -1.275 1.00 0.00 O ATOM 338 CB VAL A 25 -6.268 -1.287 0.840 1.00 0.00 C ATOM 339 CG1 VAL A 25 -5.927 -2.048 -0.432 1.00 0.00 C ATOM 340 CG2 VAL A 25 -5.009 -0.748 1.502 1.00 0.00 C ATOM 0 H VAL A 25 -8.165 -1.119 -1.075 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.633 0.257 1.478 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.747 -1.980 1.532 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.231 -2.854 -0.198 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.837 -2.467 -0.860 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -5.468 -1.369 -1.150 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.325 -1.572 1.708 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.525 -0.033 0.836 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.273 -0.253 2.436 1.00 0.00 H new ATOM 350 N SER A 26 -6.536 2.168 0.344 1.00 0.00 N ATOM 351 CA SER A 26 -5.872 3.309 -0.275 1.00 0.00 C ATOM 352 C SER A 26 -4.357 3.194 -0.140 1.00 0.00 C ATOM 353 O SER A 26 -3.793 3.478 0.917 1.00 0.00 O ATOM 354 CB SER A 26 -6.355 4.614 0.362 1.00 0.00 C ATOM 355 OG SER A 26 -5.949 4.701 1.716 1.00 0.00 O ATOM 0 H SER A 26 -7.007 2.380 1.224 1.00 0.00 H new ATOM 0 HA SER A 26 -6.125 3.315 -1.335 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.958 5.463 -0.195 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.442 4.672 0.300 1.00 0.00 H new ATOM 0 HG SER A 26 -5.104 4.220 1.836 1.00 0.00 H new ATOM 361 N SER A 27 -3.703 2.777 -1.219 1.00 0.00 N ATOM 362 CA SER A 27 -2.253 2.620 -1.222 1.00 0.00 C ATOM 363 C SER A 27 -1.616 3.483 -2.307 1.00 0.00 C ATOM 364 O SER A 27 -1.806 3.243 -3.500 1.00 0.00 O ATOM 365 CB SER A 27 -1.878 1.153 -1.436 1.00 0.00 C ATOM 366 OG SER A 27 -0.633 0.851 -0.829 1.00 0.00 O ATOM 0 H SER A 27 -4.154 2.542 -2.103 1.00 0.00 H new ATOM 0 HA SER A 27 -1.875 2.946 -0.253 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.654 0.511 -1.019 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.827 0.939 -2.504 1.00 0.00 H new ATOM 0 HG SER A 27 -0.417 -0.093 -0.979 1.00 0.00 H new ATOM 372 N LEU A 28 -0.859 4.490 -1.884 1.00 0.00 N ATOM 373 CA LEU A 28 -0.192 5.390 -2.819 1.00 0.00 C ATOM 374 C LEU A 28 -1.207 6.101 -3.708 1.00 0.00 C ATOM 375 O LEU A 28 -0.947 6.354 -4.884 1.00 0.00 O ATOM 376 CB LEU A 28 0.805 4.615 -3.681 1.00 0.00 C ATOM 377 CG LEU A 28 2.188 4.389 -3.069 1.00 0.00 C ATOM 378 CD1 LEU A 28 2.102 3.420 -1.900 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.159 3.873 -4.121 1.00 0.00 C ATOM 0 H LEU A 28 -0.692 4.704 -0.901 1.00 0.00 H new ATOM 0 HA LEU A 28 0.346 6.141 -2.241 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.371 3.643 -3.918 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.930 5.147 -4.624 1.00 0.00 H new ATOM 0 HG LEU A 28 2.560 5.344 -2.697 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.095 3.271 -1.477 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.440 3.829 -1.137 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.709 2.465 -2.247 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.138 3.718 -3.668 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.792 2.929 -4.523 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.244 4.602 -4.927 1.00 0.00 H new ATOM 391 N GLY A 29 -2.364 6.422 -3.138 1.00 0.00 N ATOM 392 CA GLY A 29 -3.400 7.103 -3.893 1.00 0.00 C ATOM 393 C GLY A 29 -4.259 6.144 -4.693 1.00 0.00 C ATOM 394 O GLY A 29 -5.400 6.455 -5.033 1.00 0.00 O ATOM 0 H GLY A 29 -2.603 6.223 -2.167 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.033 7.668 -3.208 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.939 7.823 -4.569 1.00 0.00 H new ATOM 398 N LYS A 30 -3.709 4.973 -4.997 1.00 0.00 N ATOM 399 CA LYS A 30 -4.431 3.964 -5.763 1.00 0.00 C ATOM 400 C LYS A 30 -5.069 2.932 -4.838 1.00 0.00 C ATOM 401 O LYS A 30 -4.502 2.575 -3.806 1.00 0.00 O ATOM 402 CB LYS A 30 -3.488 3.268 -6.747 1.00 0.00 C ATOM 403 CG LYS A 30 -3.185 4.093 -7.986 1.00 0.00 C ATOM 404 CD LYS A 30 -2.025 5.046 -7.752 1.00 0.00 C ATOM 405 CE LYS A 30 -0.690 4.382 -8.049 1.00 0.00 C ATOM 406 NZ LYS A 30 -0.415 4.320 -9.512 1.00 0.00 N ATOM 0 H LYS A 30 -2.765 4.699 -4.724 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.222 4.465 -6.321 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.553 3.035 -6.238 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.930 2.319 -7.052 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.949 3.429 -8.818 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.071 4.660 -8.272 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.143 5.927 -8.383 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.039 5.391 -6.718 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.108 4.933 -7.552 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.686 3.373 -7.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.608 4.408 -9.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.750 3.411 -9.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.911 5.098 -9.992 1.00 0.00 H new ATOM 420 N ASP A 31 -6.250 2.455 -5.216 1.00 0.00 N ATOM 421 CA ASP A 31 -6.964 1.462 -4.422 1.00 0.00 C ATOM 422 C ASP A 31 -6.655 0.051 -4.912 1.00 0.00 C ATOM 423 O ASP A 31 -6.962 -0.302 -6.051 1.00 0.00 O ATOM 424 CB ASP A 31 -8.471 1.718 -4.480 1.00 0.00 C ATOM 425 CG ASP A 31 -8.854 3.059 -3.885 1.00 0.00 C ATOM 426 OD1 ASP A 31 -8.350 4.091 -4.376 1.00 0.00 O ATOM 427 OD2 ASP A 31 -9.657 3.076 -2.929 1.00 0.00 O ATOM 0 H ASP A 31 -6.733 2.740 -6.068 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.629 1.550 -3.388 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.804 1.675 -5.517 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.992 0.924 -3.945 1.00 0.00 H new ATOM 432 N TRP A 32 -6.047 -0.751 -4.045 1.00 0.00 N ATOM 433 CA TRP A 32 -5.696 -2.124 -4.391 1.00 0.00 C ATOM 434 C TRP A 32 -6.438 -3.115 -3.501 1.00 0.00 C ATOM 435 O TRP A 32 -7.288 -2.729 -2.698 1.00 0.00 O ATOM 436 CB TRP A 32 -4.187 -2.334 -4.261 1.00 0.00 C ATOM 437 CG TRP A 32 -3.382 -1.145 -4.692 1.00 0.00 C ATOM 438 CD1 TRP A 32 -3.473 0.127 -4.202 1.00 0.00 C ATOM 439 CD2 TRP A 32 -2.367 -1.117 -5.701 1.00 0.00 C ATOM 440 NE1 TRP A 32 -2.575 0.944 -4.846 1.00 0.00 N ATOM 441 CE2 TRP A 32 -1.884 0.205 -5.770 1.00 0.00 C ATOM 442 CE3 TRP A 32 -1.818 -2.080 -6.552 1.00 0.00 C ATOM 443 CZ2 TRP A 32 -0.880 0.585 -6.656 1.00 0.00 C ATOM 444 CZ3 TRP A 32 -0.821 -1.701 -7.431 1.00 0.00 C ATOM 445 CH2 TRP A 32 -0.360 -0.378 -7.477 1.00 0.00 C ATOM 0 H TRP A 32 -5.787 -0.475 -3.098 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.992 -2.300 -5.425 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -3.948 -2.569 -3.224 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.895 -3.197 -4.859 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.151 0.444 -3.423 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -2.444 1.939 -4.665 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -2.166 -3.102 -6.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.524 1.604 -6.694 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.390 -2.437 -8.094 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.421 -0.114 -8.174 1.00 0.00 H new ATOM 456 N HIS A 33 -6.111 -4.395 -3.648 1.00 0.00 N ATOM 457 CA HIS A 33 -6.747 -5.443 -2.857 1.00 0.00 C ATOM 458 C HIS A 33 -5.785 -5.989 -1.806 1.00 0.00 C ATOM 459 O HIS A 33 -4.610 -6.226 -2.088 1.00 0.00 O ATOM 460 CB HIS A 33 -7.227 -6.576 -3.763 1.00 0.00 C ATOM 461 CG HIS A 33 -8.380 -6.194 -4.640 1.00 0.00 C ATOM 462 ND1 HIS A 33 -8.315 -6.209 -6.017 1.00 0.00 N ATOM 463 CD2 HIS A 33 -9.632 -5.786 -4.328 1.00 0.00 C ATOM 464 CE1 HIS A 33 -9.477 -5.825 -6.515 1.00 0.00 C ATOM 465 NE2 HIS A 33 -10.294 -5.563 -5.511 1.00 0.00 N ATOM 0 H HIS A 33 -5.409 -4.732 -4.307 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.606 -5.008 -2.347 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.398 -6.905 -4.390 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.517 -7.426 -3.145 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -10.036 -5.659 -3.334 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.718 -5.740 -7.564 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -11.260 -5.247 -5.599 1.00 0.00 H new ATOM 473 N LYS A 34 -6.290 -6.186 -0.593 1.00 0.00 N ATOM 474 CA LYS A 34 -5.477 -6.705 0.500 1.00 0.00 C ATOM 475 C LYS A 34 -4.717 -7.955 0.067 1.00 0.00 C ATOM 476 O LYS A 34 -3.751 -8.361 0.714 1.00 0.00 O ATOM 477 CB LYS A 34 -6.358 -7.025 1.710 1.00 0.00 C ATOM 478 CG LYS A 34 -7.064 -5.810 2.286 1.00 0.00 C ATOM 479 CD LYS A 34 -8.398 -6.185 2.910 1.00 0.00 C ATOM 480 CE LYS A 34 -8.767 -5.242 4.046 1.00 0.00 C ATOM 481 NZ LYS A 34 -10.047 -5.633 4.698 1.00 0.00 N ATOM 0 H LYS A 34 -7.260 -5.994 -0.342 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.753 -5.939 0.777 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.104 -7.765 1.420 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.743 -7.480 2.487 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -6.429 -5.341 3.037 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -7.224 -5.073 1.499 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -9.177 -6.161 2.148 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -8.351 -7.207 3.285 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.968 -5.237 4.788 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -8.851 -4.226 3.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -10.263 -4.966 5.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -10.814 -5.613 3.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -9.959 -6.593 5.088 1.00 0.00 H new ATOM 495 N PHE A 35 -5.157 -8.559 -1.031 1.00 0.00 N ATOM 496 CA PHE A 35 -4.517 -9.762 -1.551 1.00 0.00 C ATOM 497 C PHE A 35 -3.632 -9.433 -2.749 1.00 0.00 C ATOM 498 O PHE A 35 -2.697 -10.170 -3.066 1.00 0.00 O ATOM 499 CB PHE A 35 -5.573 -10.795 -1.950 1.00 0.00 C ATOM 500 CG PHE A 35 -6.070 -11.620 -0.799 1.00 0.00 C ATOM 501 CD1 PHE A 35 -6.700 -11.020 0.280 1.00 0.00 C ATOM 502 CD2 PHE A 35 -5.909 -12.996 -0.794 1.00 0.00 C ATOM 503 CE1 PHE A 35 -7.158 -11.777 1.341 1.00 0.00 C ATOM 504 CE2 PHE A 35 -6.365 -13.759 0.264 1.00 0.00 C ATOM 505 CZ PHE A 35 -6.992 -13.148 1.333 1.00 0.00 C ATOM 0 H PHE A 35 -5.954 -8.235 -1.579 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.890 -10.179 -0.763 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.417 -10.281 -2.409 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.153 -11.458 -2.707 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.834 -9.948 0.291 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -5.421 -13.479 -1.628 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -7.646 -11.297 2.176 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -6.232 -14.831 0.255 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.352 -13.741 2.161 1.00 0.00 H new ATOM 515 N CYS A 36 -3.933 -8.321 -3.412 1.00 0.00 N ATOM 516 CA CYS A 36 -3.167 -7.893 -4.576 1.00 0.00 C ATOM 517 C CYS A 36 -1.860 -7.228 -4.153 1.00 0.00 C ATOM 518 O CYS A 36 -0.818 -7.428 -4.777 1.00 0.00 O ATOM 519 CB CYS A 36 -3.991 -6.926 -5.428 1.00 0.00 C ATOM 520 SG CYS A 36 -5.175 -7.744 -6.545 1.00 0.00 S ATOM 0 H CYS A 36 -4.703 -7.700 -3.162 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.930 -8.777 -5.168 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.537 -6.252 -4.768 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.313 -6.312 -6.021 1.00 0.00 H new ATOM 0 HG CYS A 36 -6.333 -7.161 -6.452 1.00 0.00 H new ATOM 525 N LEU A 37 -1.924 -6.436 -3.088 1.00 0.00 N ATOM 526 CA LEU A 37 -0.746 -5.741 -2.580 1.00 0.00 C ATOM 527 C LEU A 37 0.386 -6.723 -2.296 1.00 0.00 C ATOM 528 O LEU A 37 0.590 -7.139 -1.155 1.00 0.00 O ATOM 529 CB LEU A 37 -1.096 -4.967 -1.308 1.00 0.00 C ATOM 530 CG LEU A 37 -0.090 -3.900 -0.873 1.00 0.00 C ATOM 531 CD1 LEU A 37 -0.094 -2.734 -1.849 1.00 0.00 C ATOM 532 CD2 LEU A 37 -0.399 -3.419 0.537 1.00 0.00 C ATOM 0 H LEU A 37 -2.779 -6.259 -2.560 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.410 -5.040 -3.344 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.064 -4.487 -1.453 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.213 -5.681 -0.493 1.00 0.00 H new ATOM 0 HG LEU A 37 0.905 -4.344 -0.874 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.628 -1.985 -1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.176 -3.091 -2.843 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.089 -2.290 -1.881 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.327 -2.660 0.830 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.401 -2.992 0.564 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.344 -4.260 1.228 1.00 0.00 H new ATOM 544 N LYS A 38 1.121 -7.088 -3.341 1.00 0.00 N ATOM 545 CA LYS A 38 2.235 -8.019 -3.205 1.00 0.00 C ATOM 546 C LYS A 38 3.325 -7.715 -4.228 1.00 0.00 C ATOM 547 O LYS A 38 3.095 -7.788 -5.435 1.00 0.00 O ATOM 548 CB LYS A 38 1.748 -9.459 -3.376 1.00 0.00 C ATOM 549 CG LYS A 38 1.155 -10.055 -2.110 1.00 0.00 C ATOM 550 CD LYS A 38 2.238 -10.568 -1.176 1.00 0.00 C ATOM 551 CE LYS A 38 1.666 -10.963 0.177 1.00 0.00 C ATOM 552 NZ LYS A 38 0.740 -12.125 0.070 1.00 0.00 N ATOM 0 H LYS A 38 0.965 -6.753 -4.292 1.00 0.00 H new ATOM 0 HA LYS A 38 2.655 -7.901 -2.206 1.00 0.00 H new ATOM 0 HB2 LYS A 38 0.999 -9.489 -4.167 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.582 -10.079 -3.703 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.558 -9.301 -1.597 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.482 -10.871 -2.372 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.733 -11.428 -1.628 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.998 -9.798 -1.040 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.481 -11.209 0.858 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.135 -10.114 0.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.411 -12.395 1.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.077 -11.865 -0.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.239 -12.927 -0.365 1.00 0.00 H new ATOM 566 N CYS A 39 4.513 -7.376 -3.737 1.00 0.00 N ATOM 567 CA CYS A 39 5.639 -7.062 -4.608 1.00 0.00 C ATOM 568 C CYS A 39 5.621 -7.938 -5.857 1.00 0.00 C ATOM 569 O CYS A 39 5.112 -9.058 -5.834 1.00 0.00 O ATOM 570 CB CYS A 39 6.959 -7.251 -3.858 1.00 0.00 C ATOM 571 SG CYS A 39 8.351 -6.304 -4.552 1.00 0.00 S ATOM 0 H CYS A 39 4.720 -7.312 -2.740 1.00 0.00 H new ATOM 0 HA CYS A 39 5.549 -6.020 -4.915 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.818 -6.959 -2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 39 7.217 -8.310 -3.860 1.00 0.00 H new ATOM 0 HG CYS A 39 8.050 -5.907 -5.753 1.00 0.00 H new ATOM 576 N GLU A 40 6.180 -7.419 -6.946 1.00 0.00 N ATOM 577 CA GLU A 40 6.228 -8.154 -8.204 1.00 0.00 C ATOM 578 C GLU A 40 7.595 -8.801 -8.405 1.00 0.00 C ATOM 579 O GLU A 40 7.757 -9.687 -9.244 1.00 0.00 O ATOM 580 CB GLU A 40 5.916 -7.222 -9.377 1.00 0.00 C ATOM 581 CG GLU A 40 5.714 -7.949 -10.695 1.00 0.00 C ATOM 582 CD GLU A 40 4.373 -8.653 -10.774 1.00 0.00 C ATOM 583 OE1 GLU A 40 3.351 -8.020 -10.435 1.00 0.00 O ATOM 584 OE2 GLU A 40 4.345 -9.835 -11.174 1.00 0.00 O ATOM 0 H GLU A 40 6.606 -6.493 -6.982 1.00 0.00 H new ATOM 0 HA GLU A 40 5.475 -8.941 -8.164 1.00 0.00 H new ATOM 0 HB2 GLU A 40 5.018 -6.650 -9.146 1.00 0.00 H new ATOM 0 HB3 GLU A 40 6.730 -6.506 -9.488 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.794 -7.236 -11.515 1.00 0.00 H new ATOM 0 HG3 GLU A 40 6.512 -8.679 -10.829 1.00 0.00 H new ATOM 591 N ARG A 41 8.576 -8.351 -7.629 1.00 0.00 N ATOM 592 CA ARG A 41 9.930 -8.885 -7.722 1.00 0.00 C ATOM 593 C ARG A 41 10.192 -9.898 -6.612 1.00 0.00 C ATOM 594 O ARG A 41 10.534 -11.051 -6.877 1.00 0.00 O ATOM 595 CB ARG A 41 10.954 -7.751 -7.645 1.00 0.00 C ATOM 596 CG ARG A 41 12.370 -8.186 -7.983 1.00 0.00 C ATOM 597 CD ARG A 41 13.396 -7.185 -7.476 1.00 0.00 C ATOM 598 NE ARG A 41 14.764 -7.612 -7.758 1.00 0.00 N ATOM 599 CZ ARG A 41 15.353 -8.637 -7.152 1.00 0.00 C ATOM 600 NH1 ARG A 41 14.697 -9.336 -6.236 1.00 0.00 N ATOM 601 NH2 ARG A 41 16.601 -8.965 -7.462 1.00 0.00 N ATOM 0 H ARG A 41 8.459 -7.618 -6.929 1.00 0.00 H new ATOM 0 HA ARG A 41 10.030 -9.391 -8.682 1.00 0.00 H new ATOM 0 HB2 ARG A 41 10.655 -6.955 -8.327 1.00 0.00 H new ATOM 0 HB3 ARG A 41 10.942 -7.330 -6.640 1.00 0.00 H new ATOM 0 HG2 ARG A 41 12.566 -9.164 -7.543 1.00 0.00 H new ATOM 0 HG3 ARG A 41 12.470 -8.296 -9.063 1.00 0.00 H new ATOM 0 HD2 ARG A 41 13.216 -6.215 -7.940 1.00 0.00 H new ATOM 0 HD3 ARG A 41 13.272 -7.052 -6.401 1.00 0.00 H new ATOM 0 HE ARG A 41 15.296 -7.095 -8.458 1.00 0.00 H new ATOM 0 HH11 ARG A 41 13.738 -9.087 -5.995 1.00 0.00 H new ATOM 0 HH12 ARG A 41 15.152 -10.123 -5.772 1.00 0.00 H new ATOM 0 HH21 ARG A 41 17.109 -8.430 -8.166 1.00 0.00 H new ATOM 0 HH22 ARG A 41 17.052 -9.752 -6.996 1.00 0.00 H new ATOM 615 N CYS A 42 10.031 -9.460 -5.368 1.00 0.00 N ATOM 616 CA CYS A 42 10.251 -10.328 -4.217 1.00 0.00 C ATOM 617 C CYS A 42 8.981 -11.096 -3.864 1.00 0.00 C ATOM 618 O CYS A 42 9.031 -12.117 -3.178 1.00 0.00 O ATOM 619 CB CYS A 42 10.714 -9.505 -3.013 1.00 0.00 C ATOM 620 SG CYS A 42 9.395 -8.516 -2.237 1.00 0.00 S ATOM 0 H CYS A 42 9.749 -8.509 -5.131 1.00 0.00 H new ATOM 0 HA CYS A 42 11.028 -11.047 -4.478 1.00 0.00 H new ATOM 0 HB2 CYS A 42 11.136 -10.178 -2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.516 -8.838 -3.329 1.00 0.00 H new ATOM 0 HG CYS A 42 9.187 -7.442 -2.940 1.00 0.00 H new ATOM 625 N SER A 43 7.844 -10.598 -4.337 1.00 0.00 N ATOM 626 CA SER A 43 6.560 -11.235 -4.069 1.00 0.00 C ATOM 627 C SER A 43 6.309 -11.340 -2.568 1.00 0.00 C ATOM 628 O SER A 43 5.805 -12.353 -2.080 1.00 0.00 O ATOM 629 CB SER A 43 6.514 -12.626 -4.705 1.00 0.00 C ATOM 630 OG SER A 43 5.187 -13.122 -4.752 1.00 0.00 O ATOM 0 H SER A 43 7.785 -9.755 -4.908 1.00 0.00 H new ATOM 0 HA SER A 43 5.777 -10.617 -4.508 1.00 0.00 H new ATOM 0 HB2 SER A 43 6.925 -12.582 -5.714 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.142 -13.311 -4.135 1.00 0.00 H new ATOM 0 HG SER A 43 4.792 -13.086 -3.856 1.00 0.00 H new ATOM 636 N LYS A 44 6.663 -10.287 -1.840 1.00 0.00 N ATOM 637 CA LYS A 44 6.476 -10.258 -0.394 1.00 0.00 C ATOM 638 C LYS A 44 5.488 -9.167 0.005 1.00 0.00 C ATOM 639 O LYS A 44 5.601 -8.022 -0.432 1.00 0.00 O ATOM 640 CB LYS A 44 7.816 -10.029 0.310 1.00 0.00 C ATOM 641 CG LYS A 44 7.753 -10.223 1.815 1.00 0.00 C ATOM 642 CD LYS A 44 9.103 -9.970 2.466 1.00 0.00 C ATOM 643 CE LYS A 44 9.130 -10.468 3.903 1.00 0.00 C ATOM 644 NZ LYS A 44 8.511 -9.491 4.841 1.00 0.00 N ATOM 0 H LYS A 44 7.081 -9.441 -2.228 1.00 0.00 H new ATOM 0 HA LYS A 44 6.070 -11.222 -0.086 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.557 -10.712 -0.105 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.161 -9.017 0.097 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.011 -9.547 2.239 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.424 -11.238 2.039 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.884 -10.469 1.892 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.324 -8.903 2.445 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.601 -11.419 3.968 1.00 0.00 H new ATOM 0 HE3 LYS A 44 10.161 -10.656 4.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.549 -9.868 5.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 9.031 -8.591 4.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.520 -9.331 4.571 1.00 0.00 H new ATOM 658 N THR A 45 4.518 -9.530 0.839 1.00 0.00 N ATOM 659 CA THR A 45 3.510 -8.583 1.297 1.00 0.00 C ATOM 660 C THR A 45 4.119 -7.207 1.542 1.00 0.00 C ATOM 661 O THR A 45 5.312 -7.086 1.825 1.00 0.00 O ATOM 662 CB THR A 45 2.830 -9.068 2.592 1.00 0.00 C ATOM 663 OG1 THR A 45 1.549 -8.444 2.736 1.00 0.00 O ATOM 664 CG2 THR A 45 3.692 -8.755 3.806 1.00 0.00 C ATOM 0 H THR A 45 4.410 -10.474 1.211 1.00 0.00 H new ATOM 0 HA THR A 45 2.762 -8.511 0.507 1.00 0.00 H new ATOM 0 HB THR A 45 2.702 -10.148 2.526 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.123 -8.759 3.560 1.00 0.00 H new ATOM 0 HG21 THR A 45 3.191 -9.107 4.708 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.655 -9.255 3.707 1.00 0.00 H new ATOM 0 HG23 THR A 45 3.848 -7.678 3.874 1.00 0.00 H new ATOM 672 N LEU A 46 3.294 -6.172 1.431 1.00 0.00 N ATOM 673 CA LEU A 46 3.752 -4.802 1.641 1.00 0.00 C ATOM 674 C LEU A 46 2.772 -4.029 2.517 1.00 0.00 C ATOM 675 O LEU A 46 1.658 -4.486 2.776 1.00 0.00 O ATOM 676 CB LEU A 46 3.925 -4.090 0.298 1.00 0.00 C ATOM 677 CG LEU A 46 4.901 -4.738 -0.684 1.00 0.00 C ATOM 678 CD1 LEU A 46 4.517 -4.403 -2.117 1.00 0.00 C ATOM 679 CD2 LEU A 46 6.326 -4.292 -0.393 1.00 0.00 C ATOM 0 H LEU A 46 2.305 -6.255 1.197 1.00 0.00 H new ATOM 0 HA LEU A 46 4.714 -4.841 2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.949 -4.022 -0.183 1.00 0.00 H new ATOM 0 HB3 LEU A 46 4.258 -3.070 0.490 1.00 0.00 H new ATOM 0 HG LEU A 46 4.848 -5.819 -0.559 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.223 -4.873 -2.802 1.00 0.00 H new ATOM 0 HD12 LEU A 46 3.512 -4.774 -2.321 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.540 -3.322 -2.257 1.00 0.00 H new ATOM 0 HD21 LEU A 46 7.007 -4.763 -1.102 1.00 0.00 H new ATOM 0 HD22 LEU A 46 6.395 -3.208 -0.489 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.599 -4.584 0.621 1.00 0.00 H new ATOM 691 N THR A 47 3.193 -2.852 2.971 1.00 0.00 N ATOM 692 CA THR A 47 2.353 -2.014 3.818 1.00 0.00 C ATOM 693 C THR A 47 1.551 -1.022 2.985 1.00 0.00 C ATOM 694 O THR A 47 2.100 -0.233 2.215 1.00 0.00 O ATOM 695 CB THR A 47 3.193 -1.240 4.851 1.00 0.00 C ATOM 696 OG1 THR A 47 3.978 -2.151 5.627 1.00 0.00 O ATOM 697 CG2 THR A 47 2.298 -0.423 5.771 1.00 0.00 C ATOM 0 H THR A 47 4.111 -2.458 2.766 1.00 0.00 H new ATOM 0 HA THR A 47 1.668 -2.680 4.344 1.00 0.00 H new ATOM 0 HB THR A 47 3.854 -0.560 4.313 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.510 -1.650 6.280 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.913 0.115 6.492 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.723 0.290 5.180 1.00 0.00 H new ATOM 0 HG23 THR A 47 1.616 -1.089 6.300 1.00 0.00 H new ATOM 705 N PRO A 48 0.219 -1.058 3.140 1.00 0.00 N ATOM 706 CA PRO A 48 -0.688 -0.166 2.411 1.00 0.00 C ATOM 707 C PRO A 48 -0.575 1.282 2.875 1.00 0.00 C ATOM 708 O PRO A 48 -1.340 1.732 3.727 1.00 0.00 O ATOM 709 CB PRO A 48 -2.075 -0.726 2.738 1.00 0.00 C ATOM 710 CG PRO A 48 -1.904 -1.422 4.044 1.00 0.00 C ATOM 711 CD PRO A 48 -0.504 -1.972 4.041 1.00 0.00 C ATOM 0 HA PRO A 48 -0.464 -0.140 1.345 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -2.817 0.070 2.808 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -2.417 -1.414 1.965 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.051 -0.733 4.876 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -2.637 -2.221 4.159 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.071 -1.976 5.041 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.477 -2.999 3.678 1.00 0.00 H new ATOM 719 N GLY A 49 0.385 2.007 2.309 1.00 0.00 N ATOM 720 CA GLY A 49 0.581 3.397 2.678 1.00 0.00 C ATOM 721 C GLY A 49 2.019 3.702 3.047 1.00 0.00 C ATOM 722 O GLY A 49 2.282 4.379 4.040 1.00 0.00 O ATOM 0 H GLY A 49 1.031 1.657 1.601 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.279 4.036 1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.066 3.641 3.520 1.00 0.00 H new ATOM 726 N GLY A 50 2.953 3.200 2.245 1.00 0.00 N ATOM 727 CA GLY A 50 4.361 3.433 2.511 1.00 0.00 C ATOM 728 C GLY A 50 5.261 2.509 1.715 1.00 0.00 C ATOM 729 O GLY A 50 6.199 1.924 2.258 1.00 0.00 O ATOM 0 H GLY A 50 2.760 2.637 1.417 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.606 4.468 2.273 1.00 0.00 H new ATOM 0 HA3 GLY A 50 4.554 3.296 3.575 1.00 0.00 H new ATOM 733 N HIS A 51 4.977 2.376 0.423 1.00 0.00 N ATOM 734 CA HIS A 51 5.767 1.515 -0.449 1.00 0.00 C ATOM 735 C HIS A 51 6.066 2.211 -1.774 1.00 0.00 C ATOM 736 O HIS A 51 5.563 3.302 -2.039 1.00 0.00 O ATOM 737 CB HIS A 51 5.032 0.199 -0.705 1.00 0.00 C ATOM 738 CG HIS A 51 3.912 0.321 -1.692 1.00 0.00 C ATOM 739 ND1 HIS A 51 4.107 0.663 -3.014 1.00 0.00 N ATOM 740 CD2 HIS A 51 2.578 0.143 -1.544 1.00 0.00 C ATOM 741 CE1 HIS A 51 2.942 0.691 -3.635 1.00 0.00 C ATOM 742 NE2 HIS A 51 1.998 0.379 -2.766 1.00 0.00 N ATOM 0 H HIS A 51 4.205 2.854 -0.043 1.00 0.00 H new ATOM 0 HA HIS A 51 6.712 1.303 0.051 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.745 -0.542 -1.067 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.635 -0.175 0.238 1.00 0.00 H new ATOM 0 HD2 HIS A 51 2.066 -0.133 -0.634 1.00 0.00 H new ATOM 0 HE1 HIS A 51 2.787 0.929 -4.677 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.000 0.322 -2.969 1.00 0.00 H new ATOM 750 N ALA A 52 6.887 1.572 -2.601 1.00 0.00 N ATOM 751 CA ALA A 52 7.251 2.129 -3.897 1.00 0.00 C ATOM 752 C ALA A 52 6.525 1.407 -5.028 1.00 0.00 C ATOM 753 O ALA A 52 6.053 0.284 -4.857 1.00 0.00 O ATOM 754 CB ALA A 52 8.757 2.053 -4.101 1.00 0.00 C ATOM 0 H ALA A 52 7.312 0.668 -2.396 1.00 0.00 H new ATOM 0 HA ALA A 52 6.946 3.175 -3.913 1.00 0.00 H new ATOM 0 HB1 ALA A 52 9.014 2.473 -5.074 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.259 2.620 -3.317 1.00 0.00 H new ATOM 0 HB3 ALA A 52 9.078 1.012 -4.059 1.00 0.00 H new ATOM 760 N GLU A 53 6.440 2.061 -6.183 1.00 0.00 N ATOM 761 CA GLU A 53 5.770 1.480 -7.341 1.00 0.00 C ATOM 762 C GLU A 53 6.505 1.837 -8.630 1.00 0.00 C ATOM 763 O GLU A 53 7.096 2.911 -8.743 1.00 0.00 O ATOM 764 CB GLU A 53 4.321 1.966 -7.415 1.00 0.00 C ATOM 765 CG GLU A 53 4.174 3.351 -8.022 1.00 0.00 C ATOM 766 CD GLU A 53 2.734 3.826 -8.048 1.00 0.00 C ATOM 767 OE1 GLU A 53 1.950 3.390 -7.180 1.00 0.00 O ATOM 768 OE2 GLU A 53 2.391 4.634 -8.937 1.00 0.00 O ATOM 0 H GLU A 53 6.826 2.992 -6.341 1.00 0.00 H new ATOM 0 HA GLU A 53 5.777 0.396 -7.228 1.00 0.00 H new ATOM 0 HB2 GLU A 53 3.738 1.257 -8.003 1.00 0.00 H new ATOM 0 HB3 GLU A 53 3.897 1.972 -6.411 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.776 4.059 -7.453 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.568 3.342 -9.038 1.00 0.00 H new ATOM 775 N HIS A 54 6.463 0.928 -9.599 1.00 0.00 N ATOM 776 CA HIS A 54 7.125 1.146 -10.880 1.00 0.00 C ATOM 777 C HIS A 54 6.386 0.422 -12.002 1.00 0.00 C ATOM 778 O HIS A 54 6.431 -0.804 -12.098 1.00 0.00 O ATOM 779 CB HIS A 54 8.575 0.667 -10.817 1.00 0.00 C ATOM 780 CG HIS A 54 9.309 0.808 -12.115 1.00 0.00 C ATOM 781 ND1 HIS A 54 10.410 0.045 -12.444 1.00 0.00 N ATOM 782 CD2 HIS A 54 9.093 1.628 -13.170 1.00 0.00 C ATOM 783 CE1 HIS A 54 10.840 0.391 -13.644 1.00 0.00 C ATOM 784 NE2 HIS A 54 10.058 1.349 -14.107 1.00 0.00 N ATOM 0 H HIS A 54 5.978 0.034 -9.521 1.00 0.00 H new ATOM 0 HA HIS A 54 7.113 2.215 -11.090 1.00 0.00 H new ATOM 0 HB2 HIS A 54 9.102 1.231 -10.048 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.590 -0.379 -10.512 1.00 0.00 H new ATOM 0 HD2 HIS A 54 8.308 2.365 -13.259 1.00 0.00 H new ATOM 0 HE1 HIS A 54 11.687 -0.037 -14.159 1.00 0.00 H new ATOM 0 HE2 HIS A 54 10.155 1.807 -15.013 1.00 0.00 H new ATOM 792 N ASP A 55 5.708 1.190 -12.848 1.00 0.00 N ATOM 793 CA ASP A 55 4.960 0.622 -13.964 1.00 0.00 C ATOM 794 C ASP A 55 3.678 -0.045 -13.476 1.00 0.00 C ATOM 795 O ASP A 55 3.162 -0.963 -14.113 1.00 0.00 O ATOM 796 CB ASP A 55 5.821 -0.391 -14.720 1.00 0.00 C ATOM 797 CG ASP A 55 5.461 -0.474 -16.191 1.00 0.00 C ATOM 798 OD1 ASP A 55 5.914 0.397 -16.963 1.00 0.00 O ATOM 799 OD2 ASP A 55 4.727 -1.410 -16.569 1.00 0.00 O ATOM 0 H ASP A 55 5.661 2.207 -12.782 1.00 0.00 H new ATOM 0 HA ASP A 55 4.691 1.434 -14.639 1.00 0.00 H new ATOM 0 HB2 ASP A 55 6.871 -0.116 -14.621 1.00 0.00 H new ATOM 0 HB3 ASP A 55 5.704 -1.374 -14.264 1.00 0.00 H new ATOM 804 N GLY A 56 3.169 0.422 -12.340 1.00 0.00 N ATOM 805 CA GLY A 56 1.953 -0.142 -11.785 1.00 0.00 C ATOM 806 C GLY A 56 2.230 -1.244 -10.782 1.00 0.00 C ATOM 807 O GLY A 56 1.411 -1.516 -9.904 1.00 0.00 O ATOM 0 H GLY A 56 3.577 1.181 -11.794 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.377 0.648 -11.303 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.338 -0.537 -12.593 1.00 0.00 H new ATOM 811 N LYS A 57 3.387 -1.883 -10.912 1.00 0.00 N ATOM 812 CA LYS A 57 3.772 -2.963 -10.011 1.00 0.00 C ATOM 813 C LYS A 57 4.542 -2.422 -8.811 1.00 0.00 C ATOM 814 O LYS A 57 5.515 -1.680 -8.951 1.00 0.00 O ATOM 815 CB LYS A 57 4.622 -3.996 -10.754 1.00 0.00 C ATOM 816 CG LYS A 57 3.807 -4.969 -11.588 1.00 0.00 C ATOM 817 CD LYS A 57 3.203 -4.289 -12.805 1.00 0.00 C ATOM 818 CE LYS A 57 2.645 -5.304 -13.791 1.00 0.00 C ATOM 819 NZ LYS A 57 3.684 -5.781 -14.745 1.00 0.00 N ATOM 0 H LYS A 57 4.076 -1.671 -11.634 1.00 0.00 H new ATOM 0 HA LYS A 57 2.863 -3.443 -9.650 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.326 -3.475 -11.403 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.212 -4.557 -10.029 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.442 -5.795 -11.909 1.00 0.00 H new ATOM 0 HG3 LYS A 57 3.012 -5.397 -10.977 1.00 0.00 H new ATOM 0 HD2 LYS A 57 2.409 -3.613 -12.489 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.962 -3.681 -13.297 1.00 0.00 H new ATOM 0 HE2 LYS A 57 2.236 -6.154 -13.245 1.00 0.00 H new ATOM 0 HE3 LYS A 57 1.821 -4.856 -14.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 3.264 -6.471 -15.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.056 -4.974 -15.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 4.459 -6.232 -14.218 1.00 0.00 H new ATOM 833 N PRO A 58 4.101 -2.802 -7.603 1.00 0.00 N ATOM 834 CA PRO A 58 4.737 -2.369 -6.355 1.00 0.00 C ATOM 835 C PRO A 58 6.114 -2.994 -6.158 1.00 0.00 C ATOM 836 O PRO A 58 6.346 -4.141 -6.542 1.00 0.00 O ATOM 837 CB PRO A 58 3.768 -2.856 -5.275 1.00 0.00 C ATOM 838 CG PRO A 58 3.056 -4.008 -5.897 1.00 0.00 C ATOM 839 CD PRO A 58 2.948 -3.686 -7.362 1.00 0.00 C ATOM 0 HA PRO A 58 4.909 -1.293 -6.338 1.00 0.00 H new ATOM 0 HB2 PRO A 58 4.300 -3.159 -4.373 1.00 0.00 H new ATOM 0 HB3 PRO A 58 3.071 -2.070 -4.985 1.00 0.00 H new ATOM 0 HG2 PRO A 58 3.605 -4.936 -5.741 1.00 0.00 H new ATOM 0 HG3 PRO A 58 2.070 -4.143 -5.453 1.00 0.00 H new ATOM 0 HD2 PRO A 58 2.996 -4.586 -7.976 1.00 0.00 H new ATOM 0 HD3 PRO A 58 2.006 -3.190 -7.596 1.00 0.00 H new ATOM 847 N PHE A 59 7.023 -2.234 -5.557 1.00 0.00 N ATOM 848 CA PHE A 59 8.378 -2.715 -5.309 1.00 0.00 C ATOM 849 C PHE A 59 8.942 -2.112 -4.026 1.00 0.00 C ATOM 850 O PHE A 59 8.980 -0.892 -3.864 1.00 0.00 O ATOM 851 CB PHE A 59 9.287 -2.372 -6.490 1.00 0.00 C ATOM 852 CG PHE A 59 8.849 -2.995 -7.785 1.00 0.00 C ATOM 853 CD1 PHE A 59 9.175 -4.308 -8.082 1.00 0.00 C ATOM 854 CD2 PHE A 59 8.111 -2.267 -8.705 1.00 0.00 C ATOM 855 CE1 PHE A 59 8.774 -4.883 -9.273 1.00 0.00 C ATOM 856 CE2 PHE A 59 7.707 -2.837 -9.897 1.00 0.00 C ATOM 857 CZ PHE A 59 8.038 -4.147 -10.181 1.00 0.00 C ATOM 0 H PHE A 59 6.847 -1.283 -5.233 1.00 0.00 H new ATOM 0 HA PHE A 59 8.338 -3.798 -5.193 1.00 0.00 H new ATOM 0 HB2 PHE A 59 9.320 -1.289 -6.610 1.00 0.00 H new ATOM 0 HB3 PHE A 59 10.302 -2.699 -6.264 1.00 0.00 H new ATOM 0 HD1 PHE A 59 9.749 -4.889 -7.375 1.00 0.00 H new ATOM 0 HD2 PHE A 59 7.849 -1.242 -8.488 1.00 0.00 H new ATOM 0 HE1 PHE A 59 9.036 -5.907 -9.494 1.00 0.00 H new ATOM 0 HE2 PHE A 59 7.133 -2.259 -10.606 1.00 0.00 H new ATOM 0 HZ PHE A 59 7.722 -4.595 -11.111 1.00 0.00 H new ATOM 867 N CYS A 60 9.379 -2.976 -3.116 1.00 0.00 N ATOM 868 CA CYS A 60 9.941 -2.531 -1.846 1.00 0.00 C ATOM 869 C CYS A 60 10.919 -1.379 -2.058 1.00 0.00 C ATOM 870 O CYS A 60 11.427 -1.176 -3.161 1.00 0.00 O ATOM 871 CB CYS A 60 10.648 -3.692 -1.143 1.00 0.00 C ATOM 872 SG CYS A 60 9.607 -5.169 -0.917 1.00 0.00 S ATOM 0 H CYS A 60 9.355 -3.989 -3.234 1.00 0.00 H new ATOM 0 HA CYS A 60 9.123 -2.179 -1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 60 11.531 -3.968 -1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 60 10.997 -3.354 -0.167 1.00 0.00 H new ATOM 0 HG CYS A 60 10.293 -6.096 -0.317 1.00 0.00 H new ATOM 877 N HIS A 61 11.177 -0.626 -0.993 1.00 0.00 N ATOM 878 CA HIS A 61 12.094 0.506 -1.062 1.00 0.00 C ATOM 879 C HIS A 61 13.450 0.075 -1.612 1.00 0.00 C ATOM 880 O HIS A 61 14.072 0.794 -2.394 1.00 0.00 O ATOM 881 CB HIS A 61 12.269 1.133 0.322 1.00 0.00 C ATOM 882 CG HIS A 61 11.078 1.918 0.779 1.00 0.00 C ATOM 883 ND1 HIS A 61 10.756 3.160 0.273 1.00 0.00 N ATOM 884 CD2 HIS A 61 10.128 1.630 1.699 1.00 0.00 C ATOM 885 CE1 HIS A 61 9.660 3.603 0.864 1.00 0.00 C ATOM 886 NE2 HIS A 61 9.259 2.693 1.733 1.00 0.00 N ATOM 0 H HIS A 61 10.764 -0.779 -0.073 1.00 0.00 H new ATOM 0 HA HIS A 61 11.666 1.247 -1.738 1.00 0.00 H new ATOM 0 HB2 HIS A 61 12.473 0.344 1.046 1.00 0.00 H new ATOM 0 HB3 HIS A 61 13.141 1.787 0.308 1.00 0.00 H new ATOM 0 HD2 HIS A 61 10.065 0.732 2.295 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.175 4.548 0.669 1.00 0.00 H new ATOM 0 HE2 HIS A 61 8.437 2.768 2.332 1.00 0.00 H new ATOM 894 N LYS A 62 13.903 -1.104 -1.199 1.00 0.00 N ATOM 895 CA LYS A 62 15.185 -1.633 -1.650 1.00 0.00 C ATOM 896 C LYS A 62 15.498 -2.959 -0.964 1.00 0.00 C ATOM 897 O LYS A 62 14.973 -3.271 0.105 1.00 0.00 O ATOM 898 CB LYS A 62 16.302 -0.625 -1.372 1.00 0.00 C ATOM 899 CG LYS A 62 16.160 0.087 -0.037 1.00 0.00 C ATOM 900 CD LYS A 62 17.408 0.883 0.305 1.00 0.00 C ATOM 901 CE LYS A 62 17.657 0.913 1.806 1.00 0.00 C ATOM 902 NZ LYS A 62 16.936 2.037 2.465 1.00 0.00 N ATOM 0 H LYS A 62 13.401 -1.712 -0.552 1.00 0.00 H new ATOM 0 HA LYS A 62 15.121 -1.807 -2.724 1.00 0.00 H new ATOM 0 HB2 LYS A 62 17.261 -1.142 -1.399 1.00 0.00 H new ATOM 0 HB3 LYS A 62 16.317 0.117 -2.170 1.00 0.00 H new ATOM 0 HG2 LYS A 62 15.299 0.755 -0.069 1.00 0.00 H new ATOM 0 HG3 LYS A 62 15.967 -0.644 0.748 1.00 0.00 H new ATOM 0 HD2 LYS A 62 18.270 0.445 -0.199 1.00 0.00 H new ATOM 0 HD3 LYS A 62 17.304 1.902 -0.068 1.00 0.00 H new ATOM 0 HE2 LYS A 62 17.337 -0.031 2.246 1.00 0.00 H new ATOM 0 HE3 LYS A 62 18.726 1.007 1.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 17.131 2.023 3.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 17.259 2.940 2.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 15.913 1.934 2.306 1.00 0.00 H new ATOM 916 N PRO A 63 16.376 -3.757 -1.589 1.00 0.00 N ATOM 917 CA PRO A 63 17.008 -3.395 -2.862 1.00 0.00 C ATOM 918 C PRO A 63 16.020 -3.407 -4.023 1.00 0.00 C ATOM 919 O PRO A 63 16.288 -2.845 -5.086 1.00 0.00 O ATOM 920 CB PRO A 63 18.070 -4.480 -3.052 1.00 0.00 C ATOM 921 CG PRO A 63 17.561 -5.648 -2.278 1.00 0.00 C ATOM 922 CD PRO A 63 16.820 -5.074 -1.103 1.00 0.00 C ATOM 0 HA PRO A 63 17.412 -2.383 -2.843 1.00 0.00 H new ATOM 0 HB2 PRO A 63 18.198 -4.729 -4.106 1.00 0.00 H new ATOM 0 HB3 PRO A 63 19.041 -4.152 -2.682 1.00 0.00 H new ATOM 0 HG2 PRO A 63 16.904 -6.265 -2.890 1.00 0.00 H new ATOM 0 HG3 PRO A 63 18.381 -6.285 -1.949 1.00 0.00 H new ATOM 0 HD2 PRO A 63 15.976 -5.701 -0.815 1.00 0.00 H new ATOM 0 HD3 PRO A 63 17.463 -4.983 -0.228 1.00 0.00 H new ATOM 930 N CYS A 64 14.876 -4.051 -3.815 1.00 0.00 N ATOM 931 CA CYS A 64 13.848 -4.137 -4.844 1.00 0.00 C ATOM 932 C CYS A 64 13.890 -2.916 -5.759 1.00 0.00 C ATOM 933 O CYS A 64 14.386 -2.986 -6.884 1.00 0.00 O ATOM 934 CB CYS A 64 12.464 -4.260 -4.203 1.00 0.00 C ATOM 935 SG CYS A 64 12.160 -5.863 -3.393 1.00 0.00 S ATOM 0 H CYS A 64 14.638 -4.521 -2.942 1.00 0.00 H new ATOM 0 HA CYS A 64 14.044 -5.026 -5.444 1.00 0.00 H new ATOM 0 HB2 CYS A 64 12.344 -3.465 -3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 64 11.705 -4.102 -4.969 1.00 0.00 H new ATOM 0 HG CYS A 64 11.206 -5.734 -2.519 1.00 0.00 H new ATOM 940 N TYR A 65 13.367 -1.798 -5.268 1.00 0.00 N ATOM 941 CA TYR A 65 13.343 -0.562 -6.040 1.00 0.00 C ATOM 942 C TYR A 65 14.755 -0.138 -6.434 1.00 0.00 C ATOM 943 O TYR A 65 15.016 0.193 -7.591 1.00 0.00 O ATOM 944 CB TYR A 65 12.669 0.553 -5.238 1.00 0.00 C ATOM 945 CG TYR A 65 12.488 1.836 -6.018 1.00 0.00 C ATOM 946 CD1 TYR A 65 13.482 2.806 -6.037 1.00 0.00 C ATOM 947 CD2 TYR A 65 11.322 2.077 -6.735 1.00 0.00 C ATOM 948 CE1 TYR A 65 13.320 3.980 -6.747 1.00 0.00 C ATOM 949 CE2 TYR A 65 11.153 3.247 -7.449 1.00 0.00 C ATOM 950 CZ TYR A 65 12.154 4.196 -7.452 1.00 0.00 C ATOM 951 OH TYR A 65 11.989 5.363 -8.161 1.00 0.00 O ATOM 0 H TYR A 65 12.954 -1.723 -4.338 1.00 0.00 H new ATOM 0 HA TYR A 65 12.770 -0.743 -6.949 1.00 0.00 H new ATOM 0 HB2 TYR A 65 11.694 0.205 -4.896 1.00 0.00 H new ATOM 0 HB3 TYR A 65 13.264 0.759 -4.348 1.00 0.00 H new ATOM 0 HD1 TYR A 65 14.397 2.640 -5.488 1.00 0.00 H new ATOM 0 HD2 TYR A 65 10.535 1.337 -6.734 1.00 0.00 H new ATOM 0 HE1 TYR A 65 14.102 4.725 -6.750 1.00 0.00 H new ATOM 0 HE2 TYR A 65 10.241 3.418 -8.002 1.00 0.00 H new ATOM 0 HH TYR A 65 12.268 5.224 -9.090 1.00 0.00 H new ATOM 961 N ALA A 66 15.662 -0.150 -5.463 1.00 0.00 N ATOM 962 CA ALA A 66 17.048 0.230 -5.707 1.00 0.00 C ATOM 963 C ALA A 66 17.533 -0.298 -7.053 1.00 0.00 C ATOM 964 O ALA A 66 17.869 0.474 -7.951 1.00 0.00 O ATOM 965 CB ALA A 66 17.940 -0.280 -4.585 1.00 0.00 C ATOM 0 H ALA A 66 15.462 -0.419 -4.500 1.00 0.00 H new ATOM 0 HA ALA A 66 17.102 1.318 -5.733 1.00 0.00 H new ATOM 0 HB1 ALA A 66 18.972 0.011 -4.780 1.00 0.00 H new ATOM 0 HB2 ALA A 66 17.615 0.150 -3.638 1.00 0.00 H new ATOM 0 HB3 ALA A 66 17.873 -1.367 -4.532 1.00 0.00 H new ATOM 971 N THR A 67 17.568 -1.621 -7.187 1.00 0.00 N ATOM 972 CA THR A 67 18.014 -2.252 -8.423 1.00 0.00 C ATOM 973 C THR A 67 17.210 -1.751 -9.617 1.00 0.00 C ATOM 974 O THR A 67 17.764 -1.169 -10.551 1.00 0.00 O ATOM 975 CB THR A 67 17.894 -3.786 -8.344 1.00 0.00 C ATOM 976 OG1 THR A 67 18.601 -4.275 -7.199 1.00 0.00 O ATOM 977 CG2 THR A 67 18.446 -4.437 -9.604 1.00 0.00 C ATOM 0 H THR A 67 17.293 -2.275 -6.455 1.00 0.00 H new ATOM 0 HA THR A 67 19.062 -1.983 -8.556 1.00 0.00 H new ATOM 0 HB THR A 67 16.838 -4.042 -8.254 1.00 0.00 H new ATOM 0 HG1 THR A 67 18.518 -5.251 -7.155 1.00 0.00 H new ATOM 0 HG21 THR A 67 18.351 -5.520 -9.526 1.00 0.00 H new ATOM 0 HG22 THR A 67 17.886 -4.085 -10.471 1.00 0.00 H new ATOM 0 HG23 THR A 67 19.497 -4.173 -9.720 1.00 0.00 H new ATOM 985 N LEU A 68 15.902 -1.981 -9.582 1.00 0.00 N ATOM 986 CA LEU A 68 15.021 -1.551 -10.663 1.00 0.00 C ATOM 987 C LEU A 68 15.404 -0.161 -11.158 1.00 0.00 C ATOM 988 O LEU A 68 15.366 0.115 -12.358 1.00 0.00 O ATOM 989 CB LEU A 68 13.565 -1.554 -10.192 1.00 0.00 C ATOM 990 CG LEU A 68 12.911 -2.928 -10.042 1.00 0.00 C ATOM 991 CD1 LEU A 68 11.607 -2.816 -9.266 1.00 0.00 C ATOM 992 CD2 LEU A 68 12.669 -3.555 -11.407 1.00 0.00 C ATOM 0 H LEU A 68 15.428 -2.462 -8.818 1.00 0.00 H new ATOM 0 HA LEU A 68 15.131 -2.253 -11.489 1.00 0.00 H new ATOM 0 HB2 LEU A 68 13.514 -1.043 -9.231 1.00 0.00 H new ATOM 0 HB3 LEU A 68 12.975 -0.968 -10.897 1.00 0.00 H new ATOM 0 HG LEU A 68 13.589 -3.573 -9.483 1.00 0.00 H new ATOM 0 HD11 LEU A 68 11.155 -3.803 -9.169 1.00 0.00 H new ATOM 0 HD12 LEU A 68 11.807 -2.410 -8.275 1.00 0.00 H new ATOM 0 HD13 LEU A 68 10.923 -2.155 -9.798 1.00 0.00 H new ATOM 0 HD21 LEU A 68 12.203 -4.532 -11.281 1.00 0.00 H new ATOM 0 HD22 LEU A 68 12.011 -2.912 -11.991 1.00 0.00 H new ATOM 0 HD23 LEU A 68 13.619 -3.671 -11.928 1.00 0.00 H new ATOM 1004 N PHE A 69 15.776 0.712 -10.228 1.00 0.00 N ATOM 1005 CA PHE A 69 16.168 2.074 -10.570 1.00 0.00 C ATOM 1006 C PHE A 69 17.631 2.325 -10.213 1.00 0.00 C ATOM 1007 O PHE A 69 17.938 2.863 -9.151 1.00 0.00 O ATOM 1008 CB PHE A 69 15.275 3.082 -9.845 1.00 0.00 C ATOM 1009 CG PHE A 69 13.850 3.070 -10.320 1.00 0.00 C ATOM 1010 CD1 PHE A 69 13.034 1.977 -10.078 1.00 0.00 C ATOM 1011 CD2 PHE A 69 13.326 4.152 -11.009 1.00 0.00 C ATOM 1012 CE1 PHE A 69 11.722 1.963 -10.513 1.00 0.00 C ATOM 1013 CE2 PHE A 69 12.015 4.144 -11.446 1.00 0.00 C ATOM 1014 CZ PHE A 69 11.212 3.048 -11.199 1.00 0.00 C ATOM 0 H PHE A 69 15.814 0.500 -9.231 1.00 0.00 H new ATOM 0 HA PHE A 69 16.048 2.200 -11.646 1.00 0.00 H new ATOM 0 HB2 PHE A 69 15.295 2.870 -8.776 1.00 0.00 H new ATOM 0 HB3 PHE A 69 15.686 4.082 -9.980 1.00 0.00 H new ATOM 0 HD1 PHE A 69 13.428 1.125 -9.543 1.00 0.00 H new ATOM 0 HD2 PHE A 69 13.949 5.011 -11.207 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.096 1.105 -10.317 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.619 4.995 -11.981 1.00 0.00 H new ATOM 0 HZ PHE A 69 10.188 3.039 -11.541 1.00 0.00 H new