USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=22 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 -169:sc= 0.105 USER MOD Set 1.2: A 42 CYS SG : rot -132:sc= -1.04 USER MOD Set 1.3: A 60 CYS SG : rot 180:sc= 1.04 USER MOD Set 1.4: A 64 CYS SG : rot 162:sc= -0.687 USER MOD Set 2.1: A 27 SER OG : rot -164:sc= -1.33 USER MOD Set 2.2: A 51 HIS : no HD1:sc= -3.9! C(o=-5.2!,f=-11!) USER MOD Set 3.1: A 12 CYS SG : rot 159:sc= -0.749 USER MOD Set 3.2: A 15 CYS SG : rot -100:sc= -2.07 USER MOD Set 3.3: A 33 HIS : no HD1:sc= -1.13 K(o=-5.9,f=-7.3!) USER MOD Set 3.4: A 36 CYS SG : rot 134:sc= -1.94 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -112:sc= 0.0108 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -152:sc= -0.46 (180deg=-1.67!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc=0.000875 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 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -174:sc= -0.256 (180deg=-0.296) USER MOD Single : A 34 LYS NZ :NH3+ 148:sc= -0.0736 (180deg=-0.627) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 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= -6.1! C(o=-6.1!,f=-8.2!) USER MOD Single : A 57 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.00767) USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N SER A 10 -14.124 1.738 -8.523 1.00 0.00 N ATOM 94 CA SER A 10 -12.763 1.910 -9.017 1.00 0.00 C ATOM 95 C SER A 10 -12.154 0.569 -9.413 1.00 0.00 C ATOM 96 O SER A 10 -12.596 -0.486 -8.958 1.00 0.00 O ATOM 97 CB SER A 10 -11.893 2.584 -7.953 1.00 0.00 C ATOM 98 OG SER A 10 -12.203 3.962 -7.839 1.00 0.00 O ATOM 0 HA SER A 10 -12.802 2.546 -9.901 1.00 0.00 H new ATOM 0 HB2 SER A 10 -12.044 2.093 -6.991 1.00 0.00 H new ATOM 0 HB3 SER A 10 -10.841 2.465 -8.210 1.00 0.00 H new ATOM 0 HG SER A 10 -11.635 4.369 -7.152 1.00 0.00 H new ATOM 104 N LYS A 11 -11.136 0.617 -10.266 1.00 0.00 N ATOM 105 CA LYS A 11 -10.464 -0.593 -10.724 1.00 0.00 C ATOM 106 C LYS A 11 -9.137 -0.787 -9.996 1.00 0.00 C ATOM 107 O LYS A 11 -8.643 0.123 -9.331 1.00 0.00 O ATOM 108 CB LYS A 11 -10.224 -0.527 -12.234 1.00 0.00 C ATOM 109 CG LYS A 11 -11.444 -0.897 -13.060 1.00 0.00 C ATOM 110 CD LYS A 11 -11.429 -0.210 -14.415 1.00 0.00 C ATOM 111 CE LYS A 11 -10.665 -1.027 -15.446 1.00 0.00 C ATOM 112 NZ LYS A 11 -10.151 -0.179 -16.557 1.00 0.00 N ATOM 0 H LYS A 11 -10.758 1.481 -10.654 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.109 -1.443 -10.501 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.908 0.482 -12.500 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.404 -1.196 -12.493 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.476 -1.978 -13.199 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.349 -0.618 -12.520 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.452 -0.056 -14.757 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.973 0.775 -14.319 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.831 -1.535 -14.961 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.317 -1.801 -15.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.654 -0.416 -17.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.306 0.824 -16.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.133 -0.352 -16.683 1.00 0.00 H new ATOM 126 N CYS A 12 -8.564 -1.979 -10.128 1.00 0.00 N ATOM 127 CA CYS A 12 -7.295 -2.293 -9.484 1.00 0.00 C ATOM 128 C CYS A 12 -6.138 -2.168 -10.472 1.00 0.00 C ATOM 129 O CYS A 12 -6.137 -2.771 -11.545 1.00 0.00 O ATOM 130 CB CYS A 12 -7.330 -3.707 -8.901 1.00 0.00 C ATOM 131 SG CYS A 12 -5.781 -4.216 -8.089 1.00 0.00 S ATOM 0 H CYS A 12 -8.959 -2.743 -10.676 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.140 -1.578 -8.676 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.144 -3.770 -8.179 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.557 -4.412 -9.700 1.00 0.00 H new ATOM 0 HG CYS A 12 -6.023 -5.192 -7.265 1.00 0.00 H new ATOM 136 N PRO A 13 -5.129 -1.365 -10.102 1.00 0.00 N ATOM 137 CA PRO A 13 -3.948 -1.142 -10.941 1.00 0.00 C ATOM 138 C PRO A 13 -3.060 -2.378 -11.033 1.00 0.00 C ATOM 139 O PRO A 13 -1.977 -2.336 -11.617 1.00 0.00 O ATOM 140 CB PRO A 13 -3.212 -0.008 -10.222 1.00 0.00 C ATOM 141 CG PRO A 13 -3.645 -0.116 -8.801 1.00 0.00 C ATOM 142 CD PRO A 13 -5.064 -0.614 -8.837 1.00 0.00 C ATOM 0 HA PRO A 13 -4.218 -0.909 -11.971 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.131 -0.115 -10.316 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.473 0.963 -10.643 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.004 -0.803 -8.249 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.583 0.850 -8.300 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.289 -1.249 -7.980 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.779 0.208 -8.820 1.00 0.00 H new ATOM 150 N LYS A 14 -3.526 -3.480 -10.454 1.00 0.00 N ATOM 151 CA LYS A 14 -2.776 -4.730 -10.471 1.00 0.00 C ATOM 152 C LYS A 14 -3.421 -5.738 -11.417 1.00 0.00 C ATOM 153 O LYS A 14 -2.746 -6.338 -12.255 1.00 0.00 O ATOM 154 CB LYS A 14 -2.692 -5.319 -9.061 1.00 0.00 C ATOM 155 CG LYS A 14 -1.798 -6.543 -8.965 1.00 0.00 C ATOM 156 CD LYS A 14 -0.344 -6.156 -8.753 1.00 0.00 C ATOM 157 CE LYS A 14 0.408 -6.071 -10.073 1.00 0.00 C ATOM 158 NZ LYS A 14 0.175 -7.272 -10.922 1.00 0.00 N ATOM 0 H LYS A 14 -4.421 -3.532 -9.967 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.769 -4.515 -10.828 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.321 -4.554 -8.378 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.695 -5.585 -8.727 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.131 -7.174 -8.141 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.889 -7.134 -9.877 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.293 -5.195 -8.241 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.138 -6.888 -8.105 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.094 -5.178 -10.613 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.475 -5.966 -9.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.999 -7.427 -11.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.035 -8.105 -10.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.672 -7.124 -11.507 1.00 0.00 H new ATOM 172 N CYS A 15 -4.730 -5.918 -11.279 1.00 0.00 N ATOM 173 CA CYS A 15 -5.466 -6.853 -12.122 1.00 0.00 C ATOM 174 C CYS A 15 -6.627 -6.153 -12.824 1.00 0.00 C ATOM 175 O CYS A 15 -7.589 -6.796 -13.246 1.00 0.00 O ATOM 176 CB CYS A 15 -5.992 -8.021 -11.285 1.00 0.00 C ATOM 177 SG CYS A 15 -7.094 -7.524 -9.923 1.00 0.00 S ATOM 0 H CYS A 15 -5.303 -5.429 -10.592 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.783 -7.236 -12.880 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.528 -8.710 -11.938 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.145 -8.568 -10.871 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.427 -7.512 -8.807 1.00 0.00 H new ATOM 182 N ASP A 16 -6.529 -4.834 -12.945 1.00 0.00 N ATOM 183 CA ASP A 16 -7.569 -4.047 -13.597 1.00 0.00 C ATOM 184 C ASP A 16 -8.953 -4.602 -13.275 1.00 0.00 C ATOM 185 O ASP A 16 -9.766 -4.829 -14.171 1.00 0.00 O ATOM 186 CB ASP A 16 -7.352 -4.030 -15.111 1.00 0.00 C ATOM 187 CG ASP A 16 -8.031 -2.851 -15.780 1.00 0.00 C ATOM 188 OD1 ASP A 16 -7.596 -1.705 -15.545 1.00 0.00 O ATOM 189 OD2 ASP A 16 -8.997 -3.075 -16.539 1.00 0.00 O ATOM 0 H ASP A 16 -5.740 -4.287 -12.600 1.00 0.00 H new ATOM 0 HA ASP A 16 -7.509 -3.027 -13.218 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.283 -3.997 -15.322 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -7.733 -4.957 -15.540 1.00 0.00 H new ATOM 194 N LYS A 17 -9.213 -4.819 -11.990 1.00 0.00 N ATOM 195 CA LYS A 17 -10.498 -5.347 -11.548 1.00 0.00 C ATOM 196 C LYS A 17 -11.239 -4.328 -10.688 1.00 0.00 C ATOM 197 O LYS A 17 -10.621 -3.510 -10.005 1.00 0.00 O ATOM 198 CB LYS A 17 -10.296 -6.644 -10.761 1.00 0.00 C ATOM 199 CG LYS A 17 -9.995 -7.847 -11.638 1.00 0.00 C ATOM 200 CD LYS A 17 -10.361 -9.148 -10.945 1.00 0.00 C ATOM 201 CE LYS A 17 -11.869 -9.321 -10.844 1.00 0.00 C ATOM 202 NZ LYS A 17 -12.241 -10.683 -10.369 1.00 0.00 N ATOM 0 H LYS A 17 -8.550 -4.637 -11.236 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.100 -5.556 -12.432 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.478 -6.506 -10.054 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.193 -6.847 -10.175 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.548 -7.764 -12.573 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.936 -7.856 -11.894 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.934 -9.987 -11.494 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.924 -9.165 -9.947 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.275 -8.575 -10.161 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.321 -9.140 -11.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.277 -10.761 -10.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.876 -11.394 -11.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.831 -10.846 -9.427 1.00 0.00 H new ATOM 216 N THR A 18 -12.566 -4.383 -10.724 1.00 0.00 N ATOM 217 CA THR A 18 -13.391 -3.465 -9.948 1.00 0.00 C ATOM 218 C THR A 18 -13.257 -3.736 -8.453 1.00 0.00 C ATOM 219 O THR A 18 -13.933 -4.607 -7.907 1.00 0.00 O ATOM 220 CB THR A 18 -14.875 -3.569 -10.346 1.00 0.00 C ATOM 221 OG1 THR A 18 -14.991 -3.741 -11.763 1.00 0.00 O ATOM 222 CG2 THR A 18 -15.639 -2.326 -9.916 1.00 0.00 C ATOM 0 H THR A 18 -13.093 -5.054 -11.283 1.00 0.00 H new ATOM 0 HA THR A 18 -13.034 -2.458 -10.166 1.00 0.00 H new ATOM 0 HB THR A 18 -15.305 -4.433 -9.839 1.00 0.00 H new ATOM 0 HG1 THR A 18 -15.938 -3.808 -12.008 1.00 0.00 H new ATOM 0 HG21 THR A 18 -16.685 -2.423 -10.208 1.00 0.00 H new ATOM 0 HG22 THR A 18 -15.573 -2.215 -8.834 1.00 0.00 H new ATOM 0 HG23 THR A 18 -15.207 -1.449 -10.398 1.00 0.00 H new ATOM 230 N VAL A 19 -12.380 -2.983 -7.796 1.00 0.00 N ATOM 231 CA VAL A 19 -12.159 -3.140 -6.364 1.00 0.00 C ATOM 232 C VAL A 19 -13.382 -2.700 -5.567 1.00 0.00 C ATOM 233 O VAL A 19 -13.930 -1.621 -5.797 1.00 0.00 O ATOM 234 CB VAL A 19 -10.935 -2.333 -5.893 1.00 0.00 C ATOM 235 CG1 VAL A 19 -10.780 -2.430 -4.383 1.00 0.00 C ATOM 236 CG2 VAL A 19 -9.676 -2.815 -6.598 1.00 0.00 C ATOM 0 H VAL A 19 -11.811 -2.258 -8.233 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.976 -4.200 -6.187 1.00 0.00 H new ATOM 0 HB VAL A 19 -11.091 -1.286 -6.152 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.910 -1.854 -4.069 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -11.672 -2.033 -3.899 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -10.646 -3.473 -4.097 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.821 -2.234 -6.253 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.513 -3.869 -6.372 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -9.791 -2.688 -7.675 1.00 0.00 H new ATOM 246 N TYR A 20 -13.805 -3.541 -4.630 1.00 0.00 N ATOM 247 CA TYR A 20 -14.965 -3.239 -3.800 1.00 0.00 C ATOM 248 C TYR A 20 -14.538 -2.844 -2.390 1.00 0.00 C ATOM 249 O TYR A 20 -13.489 -3.268 -1.904 1.00 0.00 O ATOM 250 CB TYR A 20 -15.903 -4.446 -3.741 1.00 0.00 C ATOM 251 CG TYR A 20 -15.869 -5.301 -4.987 1.00 0.00 C ATOM 252 CD1 TYR A 20 -16.322 -4.808 -6.204 1.00 0.00 C ATOM 253 CD2 TYR A 20 -15.385 -6.603 -4.947 1.00 0.00 C ATOM 254 CE1 TYR A 20 -16.293 -5.586 -7.345 1.00 0.00 C ATOM 255 CE2 TYR A 20 -15.351 -7.388 -6.083 1.00 0.00 C ATOM 256 CZ TYR A 20 -15.806 -6.875 -7.280 1.00 0.00 C ATOM 257 OH TYR A 20 -15.776 -7.654 -8.414 1.00 0.00 O ATOM 0 H TYR A 20 -13.362 -4.437 -4.426 1.00 0.00 H new ATOM 0 HA TYR A 20 -15.493 -2.398 -4.249 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -15.637 -5.061 -2.881 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -16.922 -4.096 -3.579 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -16.703 -3.799 -6.259 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -15.029 -7.008 -4.011 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -16.650 -5.187 -8.283 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -14.970 -8.398 -6.034 1.00 0.00 H new ATOM 0 HH TYR A 20 -15.403 -8.534 -8.197 1.00 0.00 H new ATOM 267 N PHE A 21 -15.358 -2.027 -1.737 1.00 0.00 N ATOM 268 CA PHE A 21 -15.067 -1.573 -0.382 1.00 0.00 C ATOM 269 C PHE A 21 -14.652 -2.742 0.506 1.00 0.00 C ATOM 270 O PHE A 21 -13.923 -2.566 1.482 1.00 0.00 O ATOM 271 CB PHE A 21 -16.287 -0.870 0.216 1.00 0.00 C ATOM 272 CG PHE A 21 -16.084 -0.419 1.634 1.00 0.00 C ATOM 273 CD1 PHE A 21 -16.034 -1.340 2.668 1.00 0.00 C ATOM 274 CD2 PHE A 21 -15.942 0.926 1.933 1.00 0.00 C ATOM 275 CE1 PHE A 21 -15.846 -0.928 3.974 1.00 0.00 C ATOM 276 CE2 PHE A 21 -15.754 1.344 3.237 1.00 0.00 C ATOM 277 CZ PHE A 21 -15.707 0.416 4.259 1.00 0.00 C ATOM 0 H PHE A 21 -16.230 -1.666 -2.124 1.00 0.00 H new ATOM 0 HA PHE A 21 -14.238 -0.867 -0.432 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -16.536 -0.006 -0.400 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -17.141 -1.546 0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -16.143 -2.392 2.451 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -15.979 1.656 1.138 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -15.808 -1.656 4.771 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -15.644 2.396 3.457 1.00 0.00 H new ATOM 0 HZ PHE A 21 -15.562 0.741 5.279 1.00 0.00 H new ATOM 287 N ALA A 22 -15.123 -3.936 0.161 1.00 0.00 N ATOM 288 CA ALA A 22 -14.800 -5.134 0.925 1.00 0.00 C ATOM 289 C ALA A 22 -13.301 -5.231 1.188 1.00 0.00 C ATOM 290 O ALA A 22 -12.872 -5.392 2.329 1.00 0.00 O ATOM 291 CB ALA A 22 -15.291 -6.375 0.194 1.00 0.00 C ATOM 0 H ALA A 22 -15.730 -4.099 -0.643 1.00 0.00 H new ATOM 0 HA ALA A 22 -15.307 -5.068 1.888 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.043 -7.262 0.776 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -16.372 -6.317 0.064 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.811 -6.436 -0.783 1.00 0.00 H new ATOM 297 N GLU A 23 -12.511 -5.133 0.123 1.00 0.00 N ATOM 298 CA GLU A 23 -11.060 -5.212 0.240 1.00 0.00 C ATOM 299 C GLU A 23 -10.398 -3.975 -0.360 1.00 0.00 C ATOM 300 O GLU A 23 -9.201 -3.975 -0.649 1.00 0.00 O ATOM 301 CB GLU A 23 -10.537 -6.471 -0.454 1.00 0.00 C ATOM 302 CG GLU A 23 -11.160 -7.756 0.066 1.00 0.00 C ATOM 303 CD GLU A 23 -10.610 -8.165 1.418 1.00 0.00 C ATOM 304 OE1 GLU A 23 -10.890 -7.460 2.410 1.00 0.00 O ATOM 305 OE2 GLU A 23 -9.899 -9.190 1.485 1.00 0.00 O ATOM 0 H GLU A 23 -12.851 -4.999 -0.829 1.00 0.00 H new ATOM 0 HA GLU A 23 -10.809 -5.260 1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.728 -6.392 -1.524 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.456 -6.524 -0.326 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -12.240 -7.627 0.141 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -10.983 -8.557 -0.651 1.00 0.00 H new ATOM 312 N LYS A 24 -11.185 -2.921 -0.546 1.00 0.00 N ATOM 313 CA LYS A 24 -10.678 -1.676 -1.111 1.00 0.00 C ATOM 314 C LYS A 24 -9.687 -1.011 -0.161 1.00 0.00 C ATOM 315 O LYS A 24 -10.080 -0.286 0.753 1.00 0.00 O ATOM 316 CB LYS A 24 -11.835 -0.720 -1.411 1.00 0.00 C ATOM 317 CG LYS A 24 -11.409 0.535 -2.155 1.00 0.00 C ATOM 318 CD LYS A 24 -12.475 1.615 -2.080 1.00 0.00 C ATOM 319 CE LYS A 24 -13.607 1.350 -3.060 1.00 0.00 C ATOM 320 NZ LYS A 24 -14.560 2.492 -3.129 1.00 0.00 N ATOM 0 H LYS A 24 -12.178 -2.904 -0.313 1.00 0.00 H new ATOM 0 HA LYS A 24 -10.160 -1.912 -2.040 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.586 -1.245 -2.001 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.311 -0.433 -0.473 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.478 0.912 -1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -11.210 0.291 -3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.874 1.664 -1.067 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.027 2.585 -2.294 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.193 1.162 -4.051 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -14.142 0.448 -2.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -15.317 2.272 -3.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -14.975 2.655 -2.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -14.055 3.347 -3.438 1.00 0.00 H new ATOM 334 N VAL A 25 -8.401 -1.263 -0.384 1.00 0.00 N ATOM 335 CA VAL A 25 -7.354 -0.686 0.451 1.00 0.00 C ATOM 336 C VAL A 25 -6.712 0.519 -0.227 1.00 0.00 C ATOM 337 O VAL A 25 -6.230 0.426 -1.356 1.00 0.00 O ATOM 338 CB VAL A 25 -6.261 -1.722 0.775 1.00 0.00 C ATOM 339 CG1 VAL A 25 -5.632 -2.252 -0.504 1.00 0.00 C ATOM 340 CG2 VAL A 25 -5.205 -1.114 1.686 1.00 0.00 C ATOM 0 H VAL A 25 -8.059 -1.862 -1.135 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.828 -0.367 1.379 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.722 -2.559 1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.862 -2.983 -0.255 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.398 -2.727 -1.117 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -5.184 -1.427 -1.058 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.440 -1.859 1.905 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.746 -0.258 1.191 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.671 -0.788 2.616 1.00 0.00 H new ATOM 350 N SER A 26 -6.708 1.651 0.469 1.00 0.00 N ATOM 351 CA SER A 26 -6.128 2.877 -0.066 1.00 0.00 C ATOM 352 C SER A 26 -4.604 2.821 -0.022 1.00 0.00 C ATOM 353 O SER A 26 -4.018 2.336 0.945 1.00 0.00 O ATOM 354 CB SER A 26 -6.628 4.090 0.721 1.00 0.00 C ATOM 355 OG SER A 26 -6.033 4.145 2.006 1.00 0.00 O ATOM 0 H SER A 26 -7.100 1.745 1.406 1.00 0.00 H new ATOM 0 HA SER A 26 -6.441 2.974 -1.106 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.399 5.003 0.172 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.712 4.041 0.821 1.00 0.00 H new ATOM 0 HG SER A 26 -6.368 4.930 2.488 1.00 0.00 H new ATOM 361 N SER A 27 -3.969 3.321 -1.077 1.00 0.00 N ATOM 362 CA SER A 27 -2.513 3.325 -1.162 1.00 0.00 C ATOM 363 C SER A 27 -2.042 4.137 -2.365 1.00 0.00 C ATOM 364 O SER A 27 -2.422 3.861 -3.503 1.00 0.00 O ATOM 365 CB SER A 27 -1.983 1.894 -1.260 1.00 0.00 C ATOM 366 OG SER A 27 -0.609 1.834 -0.916 1.00 0.00 O ATOM 0 H SER A 27 -4.440 3.729 -1.885 1.00 0.00 H new ATOM 0 HA SER A 27 -2.122 3.788 -0.256 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.556 1.245 -0.598 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.124 1.519 -2.274 1.00 0.00 H new ATOM 0 HG SER A 27 -0.232 0.983 -1.223 1.00 0.00 H new ATOM 372 N LEU A 28 -1.211 5.141 -2.104 1.00 0.00 N ATOM 373 CA LEU A 28 -0.686 5.995 -3.163 1.00 0.00 C ATOM 374 C LEU A 28 -1.819 6.634 -3.959 1.00 0.00 C ATOM 375 O LEU A 28 -1.707 6.833 -5.168 1.00 0.00 O ATOM 376 CB LEU A 28 0.215 5.186 -4.098 1.00 0.00 C ATOM 377 CG LEU A 28 1.682 5.070 -3.681 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.814 4.234 -2.417 1.00 0.00 C ATOM 379 CD2 LEU A 28 2.511 4.470 -4.808 1.00 0.00 C ATOM 0 H LEU A 28 -0.887 5.383 -1.168 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.100 6.788 -2.699 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.197 4.181 -4.188 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.174 5.637 -5.090 1.00 0.00 H new ATOM 0 HG LEU A 28 2.060 6.071 -3.471 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.865 4.163 -2.136 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.253 4.705 -1.609 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.419 3.235 -2.599 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.552 4.395 -4.494 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.132 3.477 -5.049 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.443 5.108 -5.689 1.00 0.00 H new ATOM 391 N GLY A 29 -2.911 6.956 -3.272 1.00 0.00 N ATOM 392 CA GLY A 29 -4.048 7.572 -3.930 1.00 0.00 C ATOM 393 C GLY A 29 -4.738 6.630 -4.897 1.00 0.00 C ATOM 394 O GLY A 29 -5.215 7.050 -5.951 1.00 0.00 O ATOM 0 H GLY A 29 -3.028 6.801 -2.271 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.764 7.904 -3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.716 8.460 -4.467 1.00 0.00 H new ATOM 398 N LYS A 30 -4.789 5.351 -4.540 1.00 0.00 N ATOM 399 CA LYS A 30 -5.425 4.346 -5.383 1.00 0.00 C ATOM 400 C LYS A 30 -6.054 3.244 -4.536 1.00 0.00 C ATOM 401 O LYS A 30 -5.947 3.253 -3.310 1.00 0.00 O ATOM 402 CB LYS A 30 -4.403 3.741 -6.349 1.00 0.00 C ATOM 403 CG LYS A 30 -3.883 4.727 -7.380 1.00 0.00 C ATOM 404 CD LYS A 30 -2.752 4.130 -8.201 1.00 0.00 C ATOM 405 CE LYS A 30 -3.266 3.506 -9.489 1.00 0.00 C ATOM 406 NZ LYS A 30 -2.155 3.138 -10.409 1.00 0.00 N ATOM 0 H LYS A 30 -4.397 4.986 -3.672 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.213 4.834 -5.956 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.562 3.349 -5.777 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.859 2.896 -6.865 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.696 5.026 -8.042 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.533 5.629 -6.878 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.024 4.906 -8.437 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.233 3.374 -7.611 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.852 2.617 -9.253 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.935 4.206 -9.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.548 2.811 -11.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.551 3.969 -10.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.589 2.377 -9.982 1.00 0.00 H new ATOM 420 N ASP A 31 -6.709 2.297 -5.198 1.00 0.00 N ATOM 421 CA ASP A 31 -7.353 1.186 -4.506 1.00 0.00 C ATOM 422 C ASP A 31 -6.829 -0.151 -5.018 1.00 0.00 C ATOM 423 O ASP A 31 -7.014 -0.496 -6.185 1.00 0.00 O ATOM 424 CB ASP A 31 -8.870 1.256 -4.687 1.00 0.00 C ATOM 425 CG ASP A 31 -9.439 2.605 -4.291 1.00 0.00 C ATOM 426 OD1 ASP A 31 -9.165 3.056 -3.159 1.00 0.00 O ATOM 427 OD2 ASP A 31 -10.158 3.210 -5.114 1.00 0.00 O ATOM 0 H ASP A 31 -6.808 2.276 -6.213 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.117 1.266 -3.445 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -9.119 1.052 -5.728 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.341 0.476 -4.088 1.00 0.00 H new ATOM 432 N TRP A 32 -6.173 -0.899 -4.139 1.00 0.00 N ATOM 433 CA TRP A 32 -5.620 -2.199 -4.503 1.00 0.00 C ATOM 434 C TRP A 32 -6.292 -3.317 -3.714 1.00 0.00 C ATOM 435 O TRP A 32 -7.176 -3.066 -2.894 1.00 0.00 O ATOM 436 CB TRP A 32 -4.110 -2.221 -4.258 1.00 0.00 C ATOM 437 CG TRP A 32 -3.436 -0.924 -4.587 1.00 0.00 C ATOM 438 CD1 TRP A 32 -3.681 0.294 -4.019 1.00 0.00 C ATOM 439 CD2 TRP A 32 -2.408 -0.715 -5.561 1.00 0.00 C ATOM 440 NE1 TRP A 32 -2.866 1.247 -4.582 1.00 0.00 N ATOM 441 CE2 TRP A 32 -2.076 0.653 -5.530 1.00 0.00 C ATOM 442 CE3 TRP A 32 -1.734 -1.552 -6.455 1.00 0.00 C ATOM 443 CZ2 TRP A 32 -1.101 1.201 -6.360 1.00 0.00 C ATOM 444 CZ3 TRP A 32 -0.768 -1.006 -7.278 1.00 0.00 C ATOM 445 CH2 TRP A 32 -0.458 0.359 -7.226 1.00 0.00 C ATOM 0 H TRP A 32 -6.011 -0.628 -3.169 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.811 -2.363 -5.564 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -3.922 -2.465 -3.212 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.664 -3.016 -4.856 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.408 0.481 -3.242 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -2.852 2.236 -4.334 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -1.964 -2.606 -6.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.861 2.253 -6.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.242 -1.643 -7.974 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.303 0.755 -7.882 1.00 0.00 H new ATOM 456 N HIS A 33 -5.868 -4.551 -3.965 1.00 0.00 N ATOM 457 CA HIS A 33 -6.429 -5.708 -3.276 1.00 0.00 C ATOM 458 C HIS A 33 -5.496 -6.186 -2.167 1.00 0.00 C ATOM 459 O HIS A 33 -4.284 -5.980 -2.230 1.00 0.00 O ATOM 460 CB HIS A 33 -6.685 -6.844 -4.267 1.00 0.00 C ATOM 461 CG HIS A 33 -7.864 -6.604 -5.161 1.00 0.00 C ATOM 462 ND1 HIS A 33 -7.758 -6.485 -6.530 1.00 0.00 N ATOM 463 CD2 HIS A 33 -9.179 -6.464 -4.873 1.00 0.00 C ATOM 464 CE1 HIS A 33 -8.956 -6.280 -7.046 1.00 0.00 C ATOM 465 NE2 HIS A 33 -9.837 -6.263 -6.061 1.00 0.00 N ATOM 0 H HIS A 33 -5.138 -4.776 -4.641 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.375 -5.408 -2.826 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.796 -6.986 -4.882 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.841 -7.770 -3.713 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -9.627 -6.503 -3.891 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.178 -6.149 -8.095 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -10.842 -6.123 -6.166 1.00 0.00 H new ATOM 473 N LYS A 34 -6.069 -6.824 -1.153 1.00 0.00 N ATOM 474 CA LYS A 34 -5.290 -7.331 -0.030 1.00 0.00 C ATOM 475 C LYS A 34 -4.318 -8.414 -0.487 1.00 0.00 C ATOM 476 O LYS A 34 -3.466 -8.862 0.281 1.00 0.00 O ATOM 477 CB LYS A 34 -6.219 -7.888 1.052 1.00 0.00 C ATOM 478 CG LYS A 34 -7.285 -6.905 1.503 1.00 0.00 C ATOM 479 CD LYS A 34 -6.727 -5.889 2.484 1.00 0.00 C ATOM 480 CE LYS A 34 -7.799 -5.392 3.443 1.00 0.00 C ATOM 481 NZ LYS A 34 -8.317 -6.486 4.310 1.00 0.00 N ATOM 0 H LYS A 34 -7.071 -7.002 -1.086 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.715 -6.503 0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.703 -8.789 0.675 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.622 -8.185 1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.694 -6.388 0.635 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -8.108 -7.447 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.911 -6.338 3.050 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.308 -5.045 1.936 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.389 -4.598 4.067 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -8.622 -4.958 2.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -8.587 -6.097 5.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -9.148 -6.921 3.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.578 -7.206 4.440 1.00 0.00 H new ATOM 495 N PHE A 35 -4.450 -8.830 -1.742 1.00 0.00 N ATOM 496 CA PHE A 35 -3.583 -9.860 -2.302 1.00 0.00 C ATOM 497 C PHE A 35 -2.730 -9.296 -3.435 1.00 0.00 C ATOM 498 O PHE A 35 -1.740 -9.904 -3.844 1.00 0.00 O ATOM 499 CB PHE A 35 -4.417 -11.036 -2.813 1.00 0.00 C ATOM 500 CG PHE A 35 -5.324 -11.626 -1.771 1.00 0.00 C ATOM 501 CD1 PHE A 35 -4.835 -12.526 -0.837 1.00 0.00 C ATOM 502 CD2 PHE A 35 -6.665 -11.281 -1.724 1.00 0.00 C ATOM 503 CE1 PHE A 35 -5.667 -13.070 0.124 1.00 0.00 C ATOM 504 CE2 PHE A 35 -7.501 -11.821 -0.766 1.00 0.00 C ATOM 505 CZ PHE A 35 -7.001 -12.718 0.159 1.00 0.00 C ATOM 0 H PHE A 35 -5.150 -8.469 -2.391 1.00 0.00 H new ATOM 0 HA PHE A 35 -2.920 -10.211 -1.511 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.018 -10.704 -3.660 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.747 -11.813 -3.182 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.792 -12.806 -0.860 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.062 -10.581 -2.445 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.273 -13.770 0.846 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -8.544 -11.543 -0.740 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.653 -13.143 0.908 1.00 0.00 H new ATOM 515 N CYS A 36 -3.122 -8.131 -3.939 1.00 0.00 N ATOM 516 CA CYS A 36 -2.396 -7.484 -5.025 1.00 0.00 C ATOM 517 C CYS A 36 -1.341 -6.527 -4.480 1.00 0.00 C ATOM 518 O CYS A 36 -0.429 -6.115 -5.199 1.00 0.00 O ATOM 519 CB CYS A 36 -3.366 -6.727 -5.935 1.00 0.00 C ATOM 520 SG CYS A 36 -4.380 -7.803 -6.999 1.00 0.00 S ATOM 0 H CYS A 36 -3.939 -7.615 -3.612 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.894 -8.258 -5.605 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.026 -6.118 -5.318 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.798 -6.043 -6.565 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.619 -7.412 -6.956 1.00 0.00 H new ATOM 525 N LEU A 37 -1.471 -6.176 -3.205 1.00 0.00 N ATOM 526 CA LEU A 37 -0.528 -5.267 -2.562 1.00 0.00 C ATOM 527 C LEU A 37 0.722 -6.012 -2.105 1.00 0.00 C ATOM 528 O LEU A 37 1.255 -5.750 -1.026 1.00 0.00 O ATOM 529 CB LEU A 37 -1.189 -4.577 -1.368 1.00 0.00 C ATOM 530 CG LEU A 37 -0.639 -3.198 -1.000 1.00 0.00 C ATOM 531 CD1 LEU A 37 -0.705 -2.261 -2.195 1.00 0.00 C ATOM 532 CD2 LEU A 37 -1.404 -2.616 0.180 1.00 0.00 C ATOM 0 H LEU A 37 -2.220 -6.507 -2.596 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.232 -4.514 -3.292 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.254 -4.477 -1.576 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.093 -5.228 -0.499 1.00 0.00 H new ATOM 0 HG LEU A 37 0.406 -3.310 -0.710 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.310 -1.285 -1.914 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.112 -2.671 -3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.741 -2.154 -2.517 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.999 -1.635 0.428 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.458 -2.518 -0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.304 -3.278 1.040 1.00 0.00 H new ATOM 544 N LYS A 38 1.186 -6.941 -2.934 1.00 0.00 N ATOM 545 CA LYS A 38 2.376 -7.723 -2.618 1.00 0.00 C ATOM 546 C LYS A 38 3.448 -7.538 -3.687 1.00 0.00 C ATOM 547 O LYS A 38 3.183 -7.692 -4.880 1.00 0.00 O ATOM 548 CB LYS A 38 2.018 -9.205 -2.490 1.00 0.00 C ATOM 549 CG LYS A 38 1.181 -9.525 -1.264 1.00 0.00 C ATOM 550 CD LYS A 38 2.025 -9.542 -0.001 1.00 0.00 C ATOM 551 CE LYS A 38 1.204 -9.953 1.212 1.00 0.00 C ATOM 552 NZ LYS A 38 0.259 -8.881 1.631 1.00 0.00 N ATOM 0 H LYS A 38 0.756 -7.171 -3.830 1.00 0.00 H new ATOM 0 HA LYS A 38 2.772 -7.368 -1.667 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.475 -9.517 -3.382 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.937 -9.790 -2.455 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.387 -8.786 -1.162 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.700 -10.494 -1.394 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.859 -10.232 -0.128 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.453 -8.553 0.166 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.645 -10.860 0.982 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.873 -10.192 2.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.282 -9.200 2.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.794 -8.023 1.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.396 -8.671 0.851 1.00 0.00 H new ATOM 566 N CYS A 39 4.660 -7.209 -3.253 1.00 0.00 N ATOM 567 CA CYS A 39 5.773 -7.005 -4.172 1.00 0.00 C ATOM 568 C CYS A 39 5.719 -8.006 -5.322 1.00 0.00 C ATOM 569 O CYS A 39 5.238 -9.127 -5.160 1.00 0.00 O ATOM 570 CB CYS A 39 7.105 -7.135 -3.430 1.00 0.00 C ATOM 571 SG CYS A 39 8.513 -6.362 -4.290 1.00 0.00 S ATOM 0 H CYS A 39 4.896 -7.078 -2.269 1.00 0.00 H new ATOM 0 HA CYS A 39 5.691 -5.999 -4.585 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.004 -6.684 -2.443 1.00 0.00 H new ATOM 0 HB3 CYS A 39 7.322 -8.192 -3.277 1.00 0.00 H new ATOM 0 HG CYS A 39 9.622 -6.716 -3.712 1.00 0.00 H new ATOM 576 N GLU A 40 6.218 -7.592 -6.483 1.00 0.00 N ATOM 577 CA GLU A 40 6.225 -8.453 -7.661 1.00 0.00 C ATOM 578 C GLU A 40 7.591 -9.107 -7.847 1.00 0.00 C ATOM 579 O GLU A 40 7.762 -9.980 -8.698 1.00 0.00 O ATOM 580 CB GLU A 40 5.858 -7.649 -8.910 1.00 0.00 C ATOM 581 CG GLU A 40 5.922 -8.458 -10.194 1.00 0.00 C ATOM 582 CD GLU A 40 7.327 -8.545 -10.759 1.00 0.00 C ATOM 583 OE1 GLU A 40 8.021 -7.507 -10.789 1.00 0.00 O ATOM 584 OE2 GLU A 40 7.732 -9.652 -11.171 1.00 0.00 O ATOM 0 H GLU A 40 6.622 -6.668 -6.633 1.00 0.00 H new ATOM 0 HA GLU A 40 5.483 -9.237 -7.512 1.00 0.00 H new ATOM 0 HB2 GLU A 40 4.851 -7.250 -8.792 1.00 0.00 H new ATOM 0 HB3 GLU A 40 6.531 -6.796 -8.994 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.548 -9.464 -10.004 1.00 0.00 H new ATOM 0 HG3 GLU A 40 5.263 -8.007 -10.936 1.00 0.00 H new ATOM 591 N ARG A 41 8.561 -8.678 -7.046 1.00 0.00 N ATOM 592 CA ARG A 41 9.912 -9.220 -7.123 1.00 0.00 C ATOM 593 C ARG A 41 10.205 -10.123 -5.928 1.00 0.00 C ATOM 594 O ARG A 41 10.542 -11.297 -6.091 1.00 0.00 O ATOM 595 CB ARG A 41 10.937 -8.086 -7.181 1.00 0.00 C ATOM 596 CG ARG A 41 12.274 -8.503 -7.772 1.00 0.00 C ATOM 597 CD ARG A 41 13.378 -7.529 -7.394 1.00 0.00 C ATOM 598 NE ARG A 41 14.655 -7.885 -8.006 1.00 0.00 N ATOM 599 CZ ARG A 41 15.835 -7.607 -7.461 1.00 0.00 C ATOM 600 NH1 ARG A 41 15.898 -6.973 -6.298 1.00 0.00 N ATOM 601 NH2 ARG A 41 16.953 -7.963 -8.079 1.00 0.00 N ATOM 0 H ARG A 41 8.436 -7.956 -6.336 1.00 0.00 H new ATOM 0 HA ARG A 41 9.986 -9.815 -8.033 1.00 0.00 H new ATOM 0 HB2 ARG A 41 10.527 -7.267 -7.773 1.00 0.00 H new ATOM 0 HB3 ARG A 41 11.099 -7.702 -6.174 1.00 0.00 H new ATOM 0 HG2 ARG A 41 12.533 -9.502 -7.421 1.00 0.00 H new ATOM 0 HG3 ARG A 41 12.192 -8.558 -8.858 1.00 0.00 H new ATOM 0 HD2 ARG A 41 13.096 -6.523 -7.704 1.00 0.00 H new ATOM 0 HD3 ARG A 41 13.489 -7.509 -6.310 1.00 0.00 H new ATOM 0 HE ARG A 41 14.641 -8.374 -8.901 1.00 0.00 H new ATOM 0 HH11 ARG A 41 15.040 -6.698 -5.820 1.00 0.00 H new ATOM 0 HH12 ARG A 41 16.804 -6.761 -5.881 1.00 0.00 H new ATOM 0 HH21 ARG A 41 16.908 -8.451 -8.974 1.00 0.00 H new ATOM 0 HH22 ARG A 41 17.858 -7.749 -7.660 1.00 0.00 H new ATOM 615 N CYS A 42 10.074 -9.568 -4.728 1.00 0.00 N ATOM 616 CA CYS A 42 10.325 -10.322 -3.505 1.00 0.00 C ATOM 617 C CYS A 42 9.041 -10.965 -2.990 1.00 0.00 C ATOM 618 O CYS A 42 9.080 -11.878 -2.165 1.00 0.00 O ATOM 619 CB CYS A 42 10.918 -9.408 -2.431 1.00 0.00 C ATOM 620 SG CYS A 42 9.703 -8.308 -1.637 1.00 0.00 S ATOM 0 H CYS A 42 9.795 -8.599 -4.576 1.00 0.00 H new ATOM 0 HA CYS A 42 11.039 -11.113 -3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 42 11.390 -10.024 -1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.704 -8.800 -2.880 1.00 0.00 H new ATOM 0 HG CYS A 42 10.172 -7.096 -1.603 1.00 0.00 H new ATOM 625 N SER A 43 7.905 -10.482 -3.482 1.00 0.00 N ATOM 626 CA SER A 43 6.609 -11.007 -3.069 1.00 0.00 C ATOM 627 C SER A 43 6.492 -11.032 -1.548 1.00 0.00 C ATOM 628 O SER A 43 6.073 -12.030 -0.961 1.00 0.00 O ATOM 629 CB SER A 43 6.402 -12.416 -3.630 1.00 0.00 C ATOM 630 OG SER A 43 5.962 -12.368 -4.976 1.00 0.00 O ATOM 0 H SER A 43 7.856 -9.728 -4.167 1.00 0.00 H new ATOM 0 HA SER A 43 5.836 -10.348 -3.465 1.00 0.00 H new ATOM 0 HB2 SER A 43 7.335 -12.976 -3.569 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.670 -12.949 -3.023 1.00 0.00 H new ATOM 0 HG SER A 43 5.838 -13.280 -5.312 1.00 0.00 H new ATOM 636 N LYS A 44 6.867 -9.926 -0.914 1.00 0.00 N ATOM 637 CA LYS A 44 6.804 -9.817 0.539 1.00 0.00 C ATOM 638 C LYS A 44 5.791 -8.759 0.962 1.00 0.00 C ATOM 639 O LYS A 44 5.676 -7.707 0.332 1.00 0.00 O ATOM 640 CB LYS A 44 8.184 -9.474 1.105 1.00 0.00 C ATOM 641 CG LYS A 44 8.200 -9.315 2.615 1.00 0.00 C ATOM 642 CD LYS A 44 8.022 -10.651 3.318 1.00 0.00 C ATOM 643 CE LYS A 44 8.535 -10.600 4.749 1.00 0.00 C ATOM 644 NZ LYS A 44 7.709 -9.702 5.603 1.00 0.00 N ATOM 0 H LYS A 44 7.218 -9.092 -1.384 1.00 0.00 H new ATOM 0 HA LYS A 44 6.484 -10.780 0.937 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.888 -10.257 0.823 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.536 -8.549 0.647 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.142 -8.863 2.924 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.405 -8.634 2.919 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.967 -10.926 3.318 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.554 -11.427 2.767 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.534 -11.605 5.171 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.569 -10.254 4.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.091 -9.695 6.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.730 -8.737 5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.728 -10.046 5.621 1.00 0.00 H new ATOM 658 N THR A 45 5.059 -9.042 2.035 1.00 0.00 N ATOM 659 CA THR A 45 4.057 -8.114 2.543 1.00 0.00 C ATOM 660 C THR A 45 4.496 -6.668 2.346 1.00 0.00 C ATOM 661 O THR A 45 5.675 -6.341 2.493 1.00 0.00 O ATOM 662 CB THR A 45 3.775 -8.354 4.038 1.00 0.00 C ATOM 663 OG1 THR A 45 3.441 -9.729 4.259 1.00 0.00 O ATOM 664 CG2 THR A 45 2.639 -7.467 4.525 1.00 0.00 C ATOM 0 H THR A 45 5.142 -9.907 2.569 1.00 0.00 H new ATOM 0 HA THR A 45 3.144 -8.294 1.975 1.00 0.00 H new ATOM 0 HB THR A 45 4.676 -8.104 4.599 1.00 0.00 H new ATOM 0 HG1 THR A 45 3.265 -9.874 5.212 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.459 -7.655 5.583 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.908 -6.420 4.383 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.735 -7.689 3.958 1.00 0.00 H new ATOM 672 N LEU A 46 3.542 -5.805 2.014 1.00 0.00 N ATOM 673 CA LEU A 46 3.831 -4.391 1.798 1.00 0.00 C ATOM 674 C LEU A 46 2.906 -3.512 2.634 1.00 0.00 C ATOM 675 O LEU A 46 2.013 -4.009 3.321 1.00 0.00 O ATOM 676 CB LEU A 46 3.684 -4.041 0.316 1.00 0.00 C ATOM 677 CG LEU A 46 4.803 -4.530 -0.603 1.00 0.00 C ATOM 678 CD1 LEU A 46 4.560 -4.070 -2.032 1.00 0.00 C ATOM 679 CD2 LEU A 46 6.155 -4.038 -0.106 1.00 0.00 C ATOM 0 H LEU A 46 2.562 -6.059 1.889 1.00 0.00 H new ATOM 0 HA LEU A 46 4.859 -4.204 2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.741 -4.453 -0.042 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.613 -2.957 0.224 1.00 0.00 H new ATOM 0 HG LEU A 46 4.807 -5.620 -0.589 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.367 -4.428 -2.672 1.00 0.00 H new ATOM 0 HD12 LEU A 46 3.611 -4.471 -2.387 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.528 -2.981 -2.063 1.00 0.00 H new ATOM 0 HD21 LEU A 46 6.940 -4.396 -0.772 1.00 0.00 H new ATOM 0 HD22 LEU A 46 6.162 -2.948 -0.089 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.333 -4.417 0.900 1.00 0.00 H new ATOM 691 N THR A 47 3.125 -2.203 2.570 1.00 0.00 N ATOM 692 CA THR A 47 2.312 -1.254 3.320 1.00 0.00 C ATOM 693 C THR A 47 1.493 -0.372 2.385 1.00 0.00 C ATOM 694 O THR A 47 2.023 0.278 1.483 1.00 0.00 O ATOM 695 CB THR A 47 3.181 -0.358 4.222 1.00 0.00 C ATOM 696 OG1 THR A 47 3.812 -1.148 5.236 1.00 0.00 O ATOM 697 CG2 THR A 47 2.343 0.733 4.871 1.00 0.00 C ATOM 0 H THR A 47 3.859 -1.775 2.006 1.00 0.00 H new ATOM 0 HA THR A 47 1.638 -1.841 3.945 1.00 0.00 H new ATOM 0 HB THR A 47 3.944 0.113 3.601 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.364 -0.571 5.804 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.979 1.353 5.503 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.888 1.351 4.097 1.00 0.00 H new ATOM 0 HG23 THR A 47 1.561 0.278 5.478 1.00 0.00 H new ATOM 705 N PRO A 48 0.169 -0.347 2.602 1.00 0.00 N ATOM 706 CA PRO A 48 -0.751 0.453 1.788 1.00 0.00 C ATOM 707 C PRO A 48 -0.584 1.950 2.027 1.00 0.00 C ATOM 708 O PRO A 48 -1.360 2.760 1.520 1.00 0.00 O ATOM 709 CB PRO A 48 -2.133 -0.012 2.254 1.00 0.00 C ATOM 710 CG PRO A 48 -1.916 -0.513 3.640 1.00 0.00 C ATOM 711 CD PRO A 48 -0.531 -1.097 3.658 1.00 0.00 C ATOM 0 HA PRO A 48 -0.577 0.314 0.721 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -2.853 0.806 2.237 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -2.526 -0.796 1.607 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.008 0.295 4.366 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -2.660 -1.265 3.904 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.052 -0.966 4.628 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.543 -2.167 3.450 1.00 0.00 H new ATOM 719 N GLY A 49 0.434 2.311 2.803 1.00 0.00 N ATOM 720 CA GLY A 49 0.683 3.711 3.095 1.00 0.00 C ATOM 721 C GLY A 49 2.163 4.030 3.179 1.00 0.00 C ATOM 722 O GLY A 49 2.620 4.634 4.149 1.00 0.00 O ATOM 0 H GLY A 49 1.090 1.660 3.234 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.225 4.328 2.322 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.204 3.973 4.038 1.00 0.00 H new ATOM 726 N GLY A 50 2.914 3.623 2.161 1.00 0.00 N ATOM 727 CA GLY A 50 4.343 3.877 2.144 1.00 0.00 C ATOM 728 C GLY A 50 5.112 2.811 1.389 1.00 0.00 C ATOM 729 O GLY A 50 5.490 1.787 1.959 1.00 0.00 O ATOM 0 H GLY A 50 2.558 3.122 1.347 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.531 4.849 1.687 1.00 0.00 H new ATOM 0 HA3 GLY A 50 4.712 3.930 3.168 1.00 0.00 H new ATOM 733 N HIS A 51 5.344 3.050 0.102 1.00 0.00 N ATOM 734 CA HIS A 51 6.073 2.102 -0.732 1.00 0.00 C ATOM 735 C HIS A 51 6.361 2.698 -2.107 1.00 0.00 C ATOM 736 O HIS A 51 5.802 3.730 -2.476 1.00 0.00 O ATOM 737 CB HIS A 51 5.277 0.805 -0.882 1.00 0.00 C ATOM 738 CG HIS A 51 4.117 0.919 -1.822 1.00 0.00 C ATOM 739 ND1 HIS A 51 4.257 1.248 -3.154 1.00 0.00 N ATOM 740 CD2 HIS A 51 2.790 0.745 -1.617 1.00 0.00 C ATOM 741 CE1 HIS A 51 3.067 1.273 -3.727 1.00 0.00 C ATOM 742 NE2 HIS A 51 2.160 0.970 -2.816 1.00 0.00 N ATOM 0 H HIS A 51 5.038 3.892 -0.386 1.00 0.00 H new ATOM 0 HA HIS A 51 7.023 1.882 -0.244 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.944 0.018 -1.235 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.911 0.498 0.098 1.00 0.00 H new ATOM 0 HD2 HIS A 51 2.315 0.479 -0.684 1.00 0.00 H new ATOM 0 HE1 HIS A 51 2.869 1.502 -4.764 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.154 0.912 -2.977 1.00 0.00 H new ATOM 750 N ALA A 52 7.236 2.040 -2.860 1.00 0.00 N ATOM 751 CA ALA A 52 7.597 2.504 -4.194 1.00 0.00 C ATOM 752 C ALA A 52 6.772 1.795 -5.264 1.00 0.00 C ATOM 753 O ALA A 52 6.207 0.730 -5.019 1.00 0.00 O ATOM 754 CB ALA A 52 9.082 2.291 -4.443 1.00 0.00 C ATOM 0 H ALA A 52 7.708 1.184 -2.569 1.00 0.00 H new ATOM 0 HA ALA A 52 7.380 3.571 -4.252 1.00 0.00 H new ATOM 0 HB1 ALA A 52 9.337 2.642 -5.443 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.658 2.848 -3.705 1.00 0.00 H new ATOM 0 HB3 ALA A 52 9.316 1.230 -4.360 1.00 0.00 H new ATOM 760 N GLU A 53 6.709 2.393 -6.449 1.00 0.00 N ATOM 761 CA GLU A 53 5.951 1.818 -7.555 1.00 0.00 C ATOM 762 C GLU A 53 6.703 1.984 -8.873 1.00 0.00 C ATOM 763 O GLU A 53 7.460 2.938 -9.053 1.00 0.00 O ATOM 764 CB GLU A 53 4.573 2.475 -7.654 1.00 0.00 C ATOM 765 CG GLU A 53 4.605 3.868 -8.261 1.00 0.00 C ATOM 766 CD GLU A 53 5.334 4.869 -7.386 1.00 0.00 C ATOM 767 OE1 GLU A 53 4.722 5.369 -6.419 1.00 0.00 O ATOM 768 OE2 GLU A 53 6.517 5.152 -7.668 1.00 0.00 O ATOM 0 H GLU A 53 7.173 3.274 -6.668 1.00 0.00 H new ATOM 0 HA GLU A 53 5.824 0.753 -7.361 1.00 0.00 H new ATOM 0 HB2 GLU A 53 3.920 1.841 -8.254 1.00 0.00 H new ATOM 0 HB3 GLU A 53 4.134 2.532 -6.658 1.00 0.00 H new ATOM 0 HG2 GLU A 53 5.089 3.824 -9.237 1.00 0.00 H new ATOM 0 HG3 GLU A 53 3.584 4.212 -8.427 1.00 0.00 H new ATOM 775 N HIS A 54 6.488 1.047 -9.791 1.00 0.00 N ATOM 776 CA HIS A 54 7.144 1.088 -11.093 1.00 0.00 C ATOM 777 C HIS A 54 6.280 0.419 -12.158 1.00 0.00 C ATOM 778 O HIS A 54 6.001 -0.778 -12.082 1.00 0.00 O ATOM 779 CB HIS A 54 8.509 0.403 -11.022 1.00 0.00 C ATOM 780 CG HIS A 54 8.950 -0.189 -12.325 1.00 0.00 C ATOM 781 ND1 HIS A 54 9.762 -1.301 -12.409 1.00 0.00 N ATOM 782 CD2 HIS A 54 8.687 0.181 -13.600 1.00 0.00 C ATOM 783 CE1 HIS A 54 9.981 -1.588 -13.680 1.00 0.00 C ATOM 784 NE2 HIS A 54 9.339 -0.704 -14.423 1.00 0.00 N ATOM 0 H HIS A 54 5.865 0.251 -9.657 1.00 0.00 H new ATOM 0 HA HIS A 54 7.285 2.133 -11.369 1.00 0.00 H new ATOM 0 HB2 HIS A 54 9.253 1.127 -10.691 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.473 -0.384 -10.268 1.00 0.00 H new ATOM 0 HD2 HIS A 54 8.078 1.017 -13.912 1.00 0.00 H new ATOM 0 HE1 HIS A 54 10.582 -2.406 -14.049 1.00 0.00 H new ATOM 0 HE2 HIS A 54 9.329 -0.682 -15.443 1.00 0.00 H new ATOM 792 N ASP A 55 5.861 1.199 -13.148 1.00 0.00 N ATOM 793 CA ASP A 55 5.029 0.681 -14.229 1.00 0.00 C ATOM 794 C ASP A 55 3.727 0.104 -13.684 1.00 0.00 C ATOM 795 O ASP A 55 3.148 -0.810 -14.269 1.00 0.00 O ATOM 796 CB ASP A 55 5.787 -0.389 -15.016 1.00 0.00 C ATOM 797 CG ASP A 55 6.822 0.204 -15.951 1.00 0.00 C ATOM 798 OD1 ASP A 55 6.707 1.403 -16.280 1.00 0.00 O ATOM 799 OD2 ASP A 55 7.747 -0.532 -16.356 1.00 0.00 O ATOM 0 H ASP A 55 6.083 2.192 -13.225 1.00 0.00 H new ATOM 0 HA ASP A 55 4.787 1.508 -14.896 1.00 0.00 H new ATOM 0 HB2 ASP A 55 6.278 -1.069 -14.319 1.00 0.00 H new ATOM 0 HB3 ASP A 55 5.078 -0.982 -15.593 1.00 0.00 H new ATOM 804 N GLY A 56 3.272 0.644 -12.557 1.00 0.00 N ATOM 805 CA GLY A 56 2.042 0.168 -11.951 1.00 0.00 C ATOM 806 C GLY A 56 2.258 -1.057 -11.084 1.00 0.00 C ATOM 807 O GLY A 56 1.325 -1.818 -10.829 1.00 0.00 O ATOM 0 H GLY A 56 3.733 1.402 -12.053 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.606 0.964 -11.347 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.322 -0.068 -12.735 1.00 0.00 H new ATOM 811 N LYS A 57 3.493 -1.249 -10.632 1.00 0.00 N ATOM 812 CA LYS A 57 3.830 -2.390 -9.790 1.00 0.00 C ATOM 813 C LYS A 57 4.618 -1.946 -8.562 1.00 0.00 C ATOM 814 O LYS A 57 5.621 -1.239 -8.660 1.00 0.00 O ATOM 815 CB LYS A 57 4.641 -3.416 -10.586 1.00 0.00 C ATOM 816 CG LYS A 57 3.815 -4.192 -11.597 1.00 0.00 C ATOM 817 CD LYS A 57 4.524 -5.461 -12.040 1.00 0.00 C ATOM 818 CE LYS A 57 4.149 -5.841 -13.464 1.00 0.00 C ATOM 819 NZ LYS A 57 4.854 -4.997 -14.467 1.00 0.00 N ATOM 0 H LYS A 57 4.277 -0.629 -10.835 1.00 0.00 H new ATOM 0 HA LYS A 57 2.900 -2.851 -9.456 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.449 -2.903 -11.107 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.104 -4.118 -9.892 1.00 0.00 H new ATOM 0 HG2 LYS A 57 2.849 -4.447 -11.160 1.00 0.00 H new ATOM 0 HG3 LYS A 57 3.616 -3.563 -12.465 1.00 0.00 H new ATOM 0 HD2 LYS A 57 5.603 -5.319 -11.972 1.00 0.00 H new ATOM 0 HD3 LYS A 57 4.267 -6.277 -11.365 1.00 0.00 H new ATOM 0 HE2 LYS A 57 4.393 -6.889 -13.636 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.072 -5.738 -13.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.318 -4.997 -15.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.931 -4.024 -14.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.806 -5.380 -14.635 1.00 0.00 H new ATOM 833 N PRO A 58 4.157 -2.371 -7.376 1.00 0.00 N ATOM 834 CA PRO A 58 4.805 -2.030 -6.106 1.00 0.00 C ATOM 835 C PRO A 58 6.154 -2.722 -5.940 1.00 0.00 C ATOM 836 O PRO A 58 6.319 -3.881 -6.322 1.00 0.00 O ATOM 837 CB PRO A 58 3.813 -2.533 -5.055 1.00 0.00 C ATOM 838 CG PRO A 58 3.056 -3.620 -5.738 1.00 0.00 C ATOM 839 CD PRO A 58 2.967 -3.217 -7.184 1.00 0.00 C ATOM 0 HA PRO A 58 5.021 -0.964 -6.032 1.00 0.00 H new ATOM 0 HB2 PRO A 58 4.329 -2.906 -4.170 1.00 0.00 H new ATOM 0 HB3 PRO A 58 3.148 -1.735 -4.724 1.00 0.00 H new ATOM 0 HG2 PRO A 58 3.566 -4.578 -5.630 1.00 0.00 H new ATOM 0 HG3 PRO A 58 2.063 -3.737 -5.304 1.00 0.00 H new ATOM 0 HD2 PRO A 58 2.980 -4.084 -7.844 1.00 0.00 H new ATOM 0 HD3 PRO A 58 2.047 -2.670 -7.393 1.00 0.00 H new ATOM 847 N PHE A 59 7.115 -2.005 -5.367 1.00 0.00 N ATOM 848 CA PHE A 59 8.450 -2.551 -5.151 1.00 0.00 C ATOM 849 C PHE A 59 9.096 -1.932 -3.915 1.00 0.00 C ATOM 850 O PHE A 59 9.243 -0.713 -3.821 1.00 0.00 O ATOM 851 CB PHE A 59 9.330 -2.305 -6.378 1.00 0.00 C ATOM 852 CG PHE A 59 8.752 -2.858 -7.650 1.00 0.00 C ATOM 853 CD1 PHE A 59 8.882 -4.202 -7.958 1.00 0.00 C ATOM 854 CD2 PHE A 59 8.080 -2.033 -8.537 1.00 0.00 C ATOM 855 CE1 PHE A 59 8.353 -4.713 -9.128 1.00 0.00 C ATOM 856 CE2 PHE A 59 7.548 -2.538 -9.708 1.00 0.00 C ATOM 857 CZ PHE A 59 7.683 -3.880 -10.004 1.00 0.00 C ATOM 0 H PHE A 59 6.994 -1.045 -5.044 1.00 0.00 H new ATOM 0 HA PHE A 59 8.355 -3.625 -4.991 1.00 0.00 H new ATOM 0 HB2 PHE A 59 9.485 -1.232 -6.495 1.00 0.00 H new ATOM 0 HB3 PHE A 59 10.309 -2.752 -6.209 1.00 0.00 H new ATOM 0 HD1 PHE A 59 9.403 -4.858 -7.276 1.00 0.00 H new ATOM 0 HD2 PHE A 59 7.971 -0.983 -8.311 1.00 0.00 H new ATOM 0 HE1 PHE A 59 8.463 -5.763 -9.358 1.00 0.00 H new ATOM 0 HE2 PHE A 59 7.027 -1.884 -10.391 1.00 0.00 H new ATOM 0 HZ PHE A 59 7.266 -4.278 -10.918 1.00 0.00 H new ATOM 867 N CYS A 60 9.481 -2.781 -2.968 1.00 0.00 N ATOM 868 CA CYS A 60 10.111 -2.320 -1.737 1.00 0.00 C ATOM 869 C CYS A 60 11.128 -1.219 -2.025 1.00 0.00 C ATOM 870 O CYS A 60 11.686 -1.146 -3.121 1.00 0.00 O ATOM 871 CB CYS A 60 10.795 -3.487 -1.021 1.00 0.00 C ATOM 872 SG CYS A 60 9.713 -4.926 -0.743 1.00 0.00 S ATOM 0 H CYS A 60 9.367 -3.793 -3.030 1.00 0.00 H new ATOM 0 HA CYS A 60 9.333 -1.912 -1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 60 11.658 -3.803 -1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 60 11.172 -3.139 -0.060 1.00 0.00 H new ATOM 0 HG CYS A 60 10.381 -5.860 -0.134 1.00 0.00 H new ATOM 877 N HIS A 61 11.364 -0.365 -1.035 1.00 0.00 N ATOM 878 CA HIS A 61 12.314 0.732 -1.181 1.00 0.00 C ATOM 879 C HIS A 61 13.639 0.231 -1.749 1.00 0.00 C ATOM 880 O HIS A 61 14.221 0.853 -2.637 1.00 0.00 O ATOM 881 CB HIS A 61 12.549 1.415 0.166 1.00 0.00 C ATOM 882 CG HIS A 61 11.535 2.468 0.489 1.00 0.00 C ATOM 883 ND1 HIS A 61 11.409 3.638 -0.231 1.00 0.00 N ATOM 884 CD2 HIS A 61 10.593 2.523 1.460 1.00 0.00 C ATOM 885 CE1 HIS A 61 10.436 4.367 0.285 1.00 0.00 C ATOM 886 NE2 HIS A 61 9.924 3.712 1.312 1.00 0.00 N ATOM 0 H HIS A 61 10.910 -0.411 -0.123 1.00 0.00 H new ATOM 0 HA HIS A 61 11.891 1.456 -1.877 1.00 0.00 H new ATOM 0 HB2 HIS A 61 12.540 0.661 0.953 1.00 0.00 H new ATOM 0 HB3 HIS A 61 13.541 1.866 0.167 1.00 0.00 H new ATOM 0 HD2 HIS A 61 10.403 1.771 2.211 1.00 0.00 H new ATOM 0 HE1 HIS A 61 10.114 5.334 -0.072 1.00 0.00 H new ATOM 0 HE2 HIS A 61 9.156 4.037 1.899 1.00 0.00 H new ATOM 894 N LYS A 62 14.111 -0.898 -1.229 1.00 0.00 N ATOM 895 CA LYS A 62 15.366 -1.484 -1.683 1.00 0.00 C ATOM 896 C LYS A 62 15.690 -2.752 -0.900 1.00 0.00 C ATOM 897 O LYS A 62 15.164 -2.989 0.188 1.00 0.00 O ATOM 898 CB LYS A 62 16.507 -0.475 -1.534 1.00 0.00 C ATOM 899 CG LYS A 62 16.357 0.440 -0.332 1.00 0.00 C ATOM 900 CD LYS A 62 17.041 1.778 -0.559 1.00 0.00 C ATOM 901 CE LYS A 62 18.535 1.608 -0.787 1.00 0.00 C ATOM 902 NZ LYS A 62 19.304 2.799 -0.332 1.00 0.00 N ATOM 0 H LYS A 62 13.642 -1.425 -0.492 1.00 0.00 H new ATOM 0 HA LYS A 62 15.255 -1.746 -2.735 1.00 0.00 H new ATOM 0 HB2 LYS A 62 17.450 -1.015 -1.453 1.00 0.00 H new ATOM 0 HB3 LYS A 62 16.564 0.132 -2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 62 15.299 0.602 -0.127 1.00 0.00 H new ATOM 0 HG3 LYS A 62 16.782 -0.042 0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 62 16.595 2.275 -1.420 1.00 0.00 H new ATOM 0 HD3 LYS A 62 16.875 2.424 0.303 1.00 0.00 H new ATOM 0 HE2 LYS A 62 18.885 0.724 -0.254 1.00 0.00 H new ATOM 0 HE3 LYS A 62 18.724 1.437 -1.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 20.318 2.644 -0.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 18.988 3.638 -0.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 19.144 2.947 0.685 1.00 0.00 H new ATOM 916 N PRO A 63 16.576 -3.586 -1.463 1.00 0.00 N ATOM 917 CA PRO A 63 17.208 -3.315 -2.757 1.00 0.00 C ATOM 918 C PRO A 63 16.223 -3.422 -3.917 1.00 0.00 C ATOM 919 O PRO A 63 16.501 -2.963 -5.025 1.00 0.00 O ATOM 920 CB PRO A 63 18.280 -4.402 -2.864 1.00 0.00 C ATOM 921 CG PRO A 63 17.780 -5.513 -2.007 1.00 0.00 C ATOM 922 CD PRO A 63 17.030 -4.860 -0.879 1.00 0.00 C ATOM 0 HA PRO A 63 17.604 -2.301 -2.812 1.00 0.00 H new ATOM 0 HB2 PRO A 63 18.413 -4.727 -3.896 1.00 0.00 H new ATOM 0 HB3 PRO A 63 19.248 -4.039 -2.517 1.00 0.00 H new ATOM 0 HG2 PRO A 63 17.130 -6.180 -2.573 1.00 0.00 H new ATOM 0 HG3 PRO A 63 18.605 -6.116 -1.629 1.00 0.00 H new ATOM 0 HD2 PRO A 63 16.191 -5.472 -0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 63 17.670 -4.699 -0.011 1.00 0.00 H new ATOM 930 N CYS A 64 15.071 -4.029 -3.654 1.00 0.00 N ATOM 931 CA CYS A 64 14.044 -4.197 -4.675 1.00 0.00 C ATOM 932 C CYS A 64 14.101 -3.063 -5.695 1.00 0.00 C ATOM 933 O CYS A 64 14.591 -3.242 -6.811 1.00 0.00 O ATOM 934 CB CYS A 64 12.658 -4.249 -4.031 1.00 0.00 C ATOM 935 SG CYS A 64 12.312 -5.796 -3.134 1.00 0.00 S ATOM 0 H CYS A 64 14.825 -4.413 -2.742 1.00 0.00 H new ATOM 0 HA CYS A 64 14.232 -5.138 -5.192 1.00 0.00 H new ATOM 0 HB2 CYS A 64 12.558 -3.411 -3.341 1.00 0.00 H new ATOM 0 HB3 CYS A 64 11.904 -4.115 -4.806 1.00 0.00 H new ATOM 0 HG CYS A 64 11.315 -5.612 -2.320 1.00 0.00 H new ATOM 940 N TYR A 65 13.597 -1.898 -5.304 1.00 0.00 N ATOM 941 CA TYR A 65 13.589 -0.736 -6.185 1.00 0.00 C ATOM 942 C TYR A 65 14.999 -0.403 -6.662 1.00 0.00 C ATOM 943 O TYR A 65 15.257 -0.321 -7.863 1.00 0.00 O ATOM 944 CB TYR A 65 12.984 0.471 -5.464 1.00 0.00 C ATOM 945 CG TYR A 65 12.706 1.644 -6.377 1.00 0.00 C ATOM 946 CD1 TYR A 65 11.553 1.690 -7.151 1.00 0.00 C ATOM 947 CD2 TYR A 65 13.597 2.707 -6.465 1.00 0.00 C ATOM 948 CE1 TYR A 65 11.296 2.760 -7.986 1.00 0.00 C ATOM 949 CE2 TYR A 65 13.347 3.781 -7.297 1.00 0.00 C ATOM 950 CZ TYR A 65 12.195 3.803 -8.056 1.00 0.00 C ATOM 951 OH TYR A 65 11.942 4.871 -8.886 1.00 0.00 O ATOM 0 H TYR A 65 13.189 -1.733 -4.384 1.00 0.00 H new ATOM 0 HA TYR A 65 12.979 -0.976 -7.056 1.00 0.00 H new ATOM 0 HB2 TYR A 65 12.054 0.168 -4.982 1.00 0.00 H new ATOM 0 HB3 TYR A 65 13.663 0.790 -4.673 1.00 0.00 H new ATOM 0 HD1 TYR A 65 10.846 0.875 -7.099 1.00 0.00 H new ATOM 0 HD2 TYR A 65 14.500 2.693 -5.873 1.00 0.00 H new ATOM 0 HE1 TYR A 65 10.395 2.779 -8.581 1.00 0.00 H new ATOM 0 HE2 TYR A 65 14.050 4.599 -7.353 1.00 0.00 H new ATOM 0 HH TYR A 65 12.673 5.520 -8.817 1.00 0.00 H new ATOM 961 N ALA A 66 15.909 -0.213 -5.712 1.00 0.00 N ATOM 962 CA ALA A 66 17.294 0.108 -6.034 1.00 0.00 C ATOM 963 C ALA A 66 17.755 -0.640 -7.280 1.00 0.00 C ATOM 964 O ALA A 66 18.069 -0.031 -8.303 1.00 0.00 O ATOM 965 CB ALA A 66 18.198 -0.218 -4.855 1.00 0.00 C ATOM 0 H ALA A 66 15.712 -0.276 -4.713 1.00 0.00 H new ATOM 0 HA ALA A 66 17.356 1.176 -6.240 1.00 0.00 H new ATOM 0 HB1 ALA A 66 19.229 0.026 -5.109 1.00 0.00 H new ATOM 0 HB2 ALA A 66 17.890 0.366 -3.988 1.00 0.00 H new ATOM 0 HB3 ALA A 66 18.124 -1.280 -4.622 1.00 0.00 H new ATOM 971 N THR A 67 17.796 -1.966 -7.187 1.00 0.00 N ATOM 972 CA THR A 67 18.221 -2.798 -8.306 1.00 0.00 C ATOM 973 C THR A 67 17.475 -2.426 -9.582 1.00 0.00 C ATOM 974 O THR A 67 18.089 -2.160 -10.617 1.00 0.00 O ATOM 975 CB THR A 67 17.998 -4.293 -8.011 1.00 0.00 C ATOM 976 OG1 THR A 67 18.596 -4.640 -6.758 1.00 0.00 O ATOM 977 CG2 THR A 67 18.587 -5.156 -9.117 1.00 0.00 C ATOM 0 H THR A 67 17.540 -2.486 -6.348 1.00 0.00 H new ATOM 0 HA THR A 67 19.287 -2.618 -8.446 1.00 0.00 H new ATOM 0 HB THR A 67 16.924 -4.475 -7.962 1.00 0.00 H new ATOM 0 HG1 THR A 67 18.448 -5.592 -6.577 1.00 0.00 H new ATOM 0 HG21 THR A 67 18.418 -6.208 -8.887 1.00 0.00 H new ATOM 0 HG22 THR A 67 18.108 -4.910 -10.065 1.00 0.00 H new ATOM 0 HG23 THR A 67 19.658 -4.969 -9.193 1.00 0.00 H new ATOM 985 N LEU A 68 16.149 -2.407 -9.503 1.00 0.00 N ATOM 986 CA LEU A 68 15.319 -2.067 -10.653 1.00 0.00 C ATOM 987 C LEU A 68 15.782 -0.762 -11.292 1.00 0.00 C ATOM 988 O LEU A 68 15.999 -0.693 -12.502 1.00 0.00 O ATOM 989 CB LEU A 68 13.853 -1.949 -10.231 1.00 0.00 C ATOM 990 CG LEU A 68 13.151 -3.259 -9.869 1.00 0.00 C ATOM 991 CD1 LEU A 68 11.933 -2.989 -9.000 1.00 0.00 C ATOM 992 CD2 LEU A 68 12.754 -4.016 -11.128 1.00 0.00 C ATOM 0 H LEU A 68 15.626 -2.623 -8.655 1.00 0.00 H new ATOM 0 HA LEU A 68 15.416 -2.865 -11.389 1.00 0.00 H new ATOM 0 HB2 LEU A 68 13.796 -1.280 -9.372 1.00 0.00 H new ATOM 0 HB3 LEU A 68 13.299 -1.475 -11.042 1.00 0.00 H new ATOM 0 HG LEU A 68 13.846 -3.877 -9.301 1.00 0.00 H new ATOM 0 HD11 LEU A 68 11.446 -3.932 -8.752 1.00 0.00 H new ATOM 0 HD12 LEU A 68 12.244 -2.489 -8.083 1.00 0.00 H new ATOM 0 HD13 LEU A 68 11.234 -2.351 -9.541 1.00 0.00 H new ATOM 0 HD21 LEU A 68 12.256 -4.945 -10.852 1.00 0.00 H new ATOM 0 HD22 LEU A 68 12.076 -3.403 -11.722 1.00 0.00 H new ATOM 0 HD23 LEU A 68 13.646 -4.242 -11.713 1.00 0.00 H new ATOM 1004 N PHE A 69 15.934 0.272 -10.470 1.00 0.00 N ATOM 1005 CA PHE A 69 16.373 1.575 -10.955 1.00 0.00 C ATOM 1006 C PHE A 69 17.572 2.077 -10.155 1.00 0.00 C ATOM 1007 O PHE A 69 18.701 2.079 -10.643 1.00 0.00 O ATOM 1008 CB PHE A 69 15.229 2.587 -10.869 1.00 0.00 C ATOM 1009 CG PHE A 69 14.031 2.209 -11.692 1.00 0.00 C ATOM 1010 CD1 PHE A 69 13.117 1.279 -11.222 1.00 0.00 C ATOM 1011 CD2 PHE A 69 13.818 2.782 -12.935 1.00 0.00 C ATOM 1012 CE1 PHE A 69 12.013 0.928 -11.976 1.00 0.00 C ATOM 1013 CE2 PHE A 69 12.716 2.435 -13.694 1.00 0.00 C ATOM 1014 CZ PHE A 69 11.813 1.507 -13.214 1.00 0.00 C ATOM 0 H PHE A 69 15.760 0.232 -9.466 1.00 0.00 H new ATOM 0 HA PHE A 69 16.674 1.465 -11.997 1.00 0.00 H new ATOM 0 HB2 PHE A 69 14.926 2.693 -9.827 1.00 0.00 H new ATOM 0 HB3 PHE A 69 15.591 3.562 -11.196 1.00 0.00 H new ATOM 0 HD1 PHE A 69 13.269 0.823 -10.255 1.00 0.00 H new ATOM 0 HD2 PHE A 69 14.521 3.508 -13.316 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.308 0.202 -11.598 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.561 2.889 -14.662 1.00 0.00 H new ATOM 0 HZ PHE A 69 10.952 1.234 -13.806 1.00 0.00 H new