USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 488 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 26 HIS : no HE2:sc= -10.9! C(o=-13!,f=-17!) USER MOD Set 1.2: A 30 HIS :FLIP no HD1:sc= -1.76 F(o=-14!,f=-13) USER MOD Set 2.1: A 12 MET CE :methyl 159:sc= -1.22 (180deg=-2.1) USER MOD Set 2.2: A 20 GLN : amide:sc= -0.0386 K(o=-1.3,f=-2) USER MOD Single : A 11 LYS NZ :NH3+ 159:sc= -0.0508 (180deg=-0.459) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= -0.133 USER MOD Single : A 15 TYR OH : rot 170:sc= -1.78 USER MOD Single : A 21 THR OG1 : rot 109:sc= 1.27 USER MOD Single : A 22 SER OG : rot 146:sc= 1.82 USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= -0.012 (180deg=-0.198) USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0964) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= -0.313 USER MOD Single : A 36 ASN :FLIP amide:sc= 0.142 F(o=-1.5!,f=0.14) USER MOD Single : A 38 SER OG : rot 16:sc= 0.524 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 CYS SG : rot 102:sc= -5.07! USER MOD Single : A 45 SER OG : rot 100:sc= -0.543 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -130:sc= -0.707 (180deg=-3.11!) USER MOD Single : A 52 SER OG : rot 180:sc= -0.299 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -112:sc= 1.17 (180deg=-1.87) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 MET CE :methyl -179:sc= -0.183 (180deg=-0.193) USER MOD Single : A 64 LYS NZ :NH3+ -155:sc= -0.0713 (180deg=-0.492) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 11 -9.295 -5.578 3.868 1.00 0.00 N ATOM 155 CA LYS A 11 -8.982 -4.286 3.189 1.00 0.00 C ATOM 156 C LYS A 11 -7.622 -3.734 3.630 1.00 0.00 C ATOM 157 O LYS A 11 -7.481 -3.161 4.690 1.00 0.00 O ATOM 158 CB LYS A 11 -10.099 -3.262 3.528 1.00 0.00 C ATOM 159 CG LYS A 11 -10.596 -3.476 4.966 1.00 0.00 C ATOM 160 CD LYS A 11 -11.579 -2.361 5.334 1.00 0.00 C ATOM 161 CE LYS A 11 -11.882 -2.424 6.835 1.00 0.00 C ATOM 162 NZ LYS A 11 -10.680 -2.047 7.633 1.00 0.00 N ATOM 0 HA LYS A 11 -8.935 -4.458 2.114 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.719 -2.247 3.414 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.928 -3.372 2.829 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.081 -4.448 5.054 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.754 -3.477 5.658 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.157 -1.389 5.078 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.500 -2.469 4.761 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.707 -1.753 7.073 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.202 -3.431 7.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.975 -1.751 8.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.042 -2.865 7.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.184 -1.262 7.164 1.00 0.00 H new ATOM 176 N MET A 12 -6.647 -3.928 2.787 1.00 0.00 N ATOM 177 CA MET A 12 -5.283 -3.441 3.102 1.00 0.00 C ATOM 178 C MET A 12 -5.284 -1.943 3.407 1.00 0.00 C ATOM 179 O MET A 12 -6.228 -1.242 3.097 1.00 0.00 O ATOM 180 CB MET A 12 -4.401 -3.686 1.857 1.00 0.00 C ATOM 181 CG MET A 12 -3.875 -5.124 1.871 1.00 0.00 C ATOM 182 SD MET A 12 -3.138 -5.747 0.340 1.00 0.00 S ATOM 183 CE MET A 12 -2.370 -4.194 -0.185 1.00 0.00 C ATOM 0 H MET A 12 -6.740 -4.405 1.890 1.00 0.00 H new ATOM 0 HA MET A 12 -4.908 -3.969 3.979 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.979 -3.509 0.950 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.567 -2.984 1.846 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.130 -5.204 2.662 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.700 -5.783 2.142 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.566 -4.406 -0.890 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.117 -3.563 -0.666 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.963 -3.677 0.684 1.00 0.00 H new ATOM 193 N SER A 13 -4.206 -1.493 4.011 1.00 0.00 N ATOM 194 CA SER A 13 -4.084 -0.050 4.359 1.00 0.00 C ATOM 195 C SER A 13 -3.481 0.721 3.191 1.00 0.00 C ATOM 196 O SER A 13 -3.085 0.139 2.202 1.00 0.00 O ATOM 197 CB SER A 13 -3.142 0.075 5.569 1.00 0.00 C ATOM 198 OG SER A 13 -3.758 -0.721 6.571 1.00 0.00 O ATOM 0 H SER A 13 -3.407 -2.069 4.276 1.00 0.00 H new ATOM 0 HA SER A 13 -5.070 0.356 4.586 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.141 -0.285 5.333 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.041 1.112 5.890 1.00 0.00 H new ATOM 0 HG SER A 13 -3.215 -0.698 7.387 1.00 0.00 H new ATOM 204 N SER A 14 -3.408 2.011 3.326 1.00 0.00 N ATOM 205 CA SER A 14 -2.839 2.823 2.241 1.00 0.00 C ATOM 206 C SER A 14 -1.368 2.504 2.060 1.00 0.00 C ATOM 207 O SER A 14 -0.852 2.523 0.960 1.00 0.00 O ATOM 208 CB SER A 14 -3.009 4.292 2.640 1.00 0.00 C ATOM 209 OG SER A 14 -2.311 4.396 3.870 1.00 0.00 O ATOM 0 H SER A 14 -3.720 2.532 4.145 1.00 0.00 H new ATOM 0 HA SER A 14 -3.345 2.613 1.299 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.593 4.961 1.887 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.060 4.556 2.754 1.00 0.00 H new ATOM 0 HG SER A 14 -2.367 5.317 4.201 1.00 0.00 H new ATOM 215 N TYR A 15 -0.722 2.216 3.147 1.00 0.00 N ATOM 216 CA TYR A 15 0.717 1.888 3.073 1.00 0.00 C ATOM 217 C TYR A 15 0.871 0.478 2.533 1.00 0.00 C ATOM 218 O TYR A 15 1.693 0.214 1.686 1.00 0.00 O ATOM 219 CB TYR A 15 1.312 1.951 4.503 1.00 0.00 C ATOM 220 CG TYR A 15 2.674 1.225 4.546 1.00 0.00 C ATOM 221 CD1 TYR A 15 3.626 1.437 3.561 1.00 0.00 C ATOM 222 CD2 TYR A 15 2.948 0.318 5.550 1.00 0.00 C ATOM 223 CE1 TYR A 15 4.821 0.752 3.581 1.00 0.00 C ATOM 224 CE2 TYR A 15 4.144 -0.365 5.566 1.00 0.00 C ATOM 225 CZ TYR A 15 5.086 -0.157 4.583 1.00 0.00 C ATOM 226 OH TYR A 15 6.256 -0.874 4.583 1.00 0.00 O ATOM 0 H TYR A 15 -1.129 2.194 4.082 1.00 0.00 H new ATOM 0 HA TYR A 15 1.233 2.593 2.421 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.436 2.990 4.808 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.624 1.491 5.212 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.429 2.146 2.770 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.220 0.143 6.328 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.554 0.928 2.808 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.345 -1.071 6.358 1.00 0.00 H new ATOM 0 HH TYR A 15 6.353 -1.342 5.438 1.00 0.00 H new ATOM 236 N ALA A 16 0.083 -0.405 3.058 1.00 0.00 N ATOM 237 CA ALA A 16 0.159 -1.796 2.599 1.00 0.00 C ATOM 238 C ALA A 16 -0.034 -1.870 1.093 1.00 0.00 C ATOM 239 O ALA A 16 0.494 -2.750 0.445 1.00 0.00 O ATOM 240 CB ALA A 16 -0.948 -2.598 3.283 1.00 0.00 C ATOM 0 H ALA A 16 -0.608 -0.218 3.784 1.00 0.00 H new ATOM 0 HA ALA A 16 1.139 -2.203 2.849 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.904 -3.635 2.951 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.813 -2.557 4.364 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.918 -2.175 3.023 1.00 0.00 H new ATOM 246 N PHE A 17 -0.783 -0.937 0.547 1.00 0.00 N ATOM 247 CA PHE A 17 -0.991 -0.976 -0.920 1.00 0.00 C ATOM 248 C PHE A 17 0.308 -0.627 -1.618 1.00 0.00 C ATOM 249 O PHE A 17 0.614 -1.144 -2.670 1.00 0.00 O ATOM 250 CB PHE A 17 -2.107 0.059 -1.297 1.00 0.00 C ATOM 251 CG PHE A 17 -3.382 -0.673 -1.761 1.00 0.00 C ATOM 252 CD1 PHE A 17 -3.557 -0.998 -3.096 1.00 0.00 C ATOM 253 CD2 PHE A 17 -4.383 -0.991 -0.858 1.00 0.00 C ATOM 254 CE1 PHE A 17 -4.712 -1.626 -3.516 1.00 0.00 C ATOM 255 CE2 PHE A 17 -5.533 -1.621 -1.284 1.00 0.00 C ATOM 256 CZ PHE A 17 -5.698 -1.935 -2.609 1.00 0.00 C ATOM 0 H PHE A 17 -1.243 -0.175 1.045 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.302 -1.973 -1.234 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.334 0.689 -0.437 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.749 0.717 -2.089 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.785 -0.759 -3.812 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.262 -0.744 0.186 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.842 -1.875 -4.559 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.307 -1.868 -0.572 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.602 -2.425 -2.940 1.00 0.00 H new ATOM 266 N PHE A 18 1.051 0.233 -1.006 1.00 0.00 N ATOM 267 CA PHE A 18 2.339 0.640 -1.606 1.00 0.00 C ATOM 268 C PHE A 18 3.364 -0.460 -1.404 1.00 0.00 C ATOM 269 O PHE A 18 4.368 -0.498 -2.086 1.00 0.00 O ATOM 270 CB PHE A 18 2.807 1.951 -0.920 1.00 0.00 C ATOM 271 CG PHE A 18 4.296 2.199 -1.182 1.00 0.00 C ATOM 272 CD1 PHE A 18 5.258 1.555 -0.424 1.00 0.00 C ATOM 273 CD2 PHE A 18 4.697 3.095 -2.156 1.00 0.00 C ATOM 274 CE1 PHE A 18 6.595 1.807 -0.639 1.00 0.00 C ATOM 275 CE2 PHE A 18 6.034 3.343 -2.367 1.00 0.00 C ATOM 276 CZ PHE A 18 6.980 2.700 -1.608 1.00 0.00 C ATOM 0 H PHE A 18 0.824 0.674 -0.115 1.00 0.00 H new ATOM 0 HA PHE A 18 2.224 0.810 -2.676 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.222 2.791 -1.294 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.627 1.890 0.153 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.959 0.852 0.339 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.956 3.603 -2.755 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.341 1.301 -0.044 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.339 4.044 -3.130 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.029 2.897 -1.773 1.00 0.00 H new ATOM 286 N VAL A 19 3.089 -1.348 -0.461 1.00 0.00 N ATOM 287 CA VAL A 19 4.036 -2.445 -0.211 1.00 0.00 C ATOM 288 C VAL A 19 3.855 -3.512 -1.226 1.00 0.00 C ATOM 289 O VAL A 19 4.800 -3.955 -1.791 1.00 0.00 O ATOM 290 CB VAL A 19 3.809 -3.042 1.190 1.00 0.00 C ATOM 291 CG1 VAL A 19 4.701 -4.282 1.363 1.00 0.00 C ATOM 292 CG2 VAL A 19 4.215 -2.014 2.236 1.00 0.00 C ATOM 0 H VAL A 19 2.256 -1.343 0.127 1.00 0.00 H new ATOM 0 HA VAL A 19 5.048 -2.045 -0.273 1.00 0.00 H new ATOM 0 HB VAL A 19 2.760 -3.313 1.306 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.544 -4.708 2.354 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.446 -5.022 0.605 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.747 -3.996 1.253 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.058 -2.427 3.232 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.268 -1.762 2.109 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.610 -1.115 2.117 1.00 0.00 H new ATOM 302 N GLN A 20 2.633 -3.922 -1.457 1.00 0.00 N ATOM 303 CA GLN A 20 2.453 -4.977 -2.463 1.00 0.00 C ATOM 304 C GLN A 20 2.954 -4.464 -3.787 1.00 0.00 C ATOM 305 O GLN A 20 3.290 -5.224 -4.675 1.00 0.00 O ATOM 306 CB GLN A 20 0.960 -5.402 -2.564 1.00 0.00 C ATOM 307 CG GLN A 20 0.090 -4.287 -3.176 1.00 0.00 C ATOM 308 CD GLN A 20 -1.240 -4.889 -3.638 1.00 0.00 C ATOM 309 OE1 GLN A 20 -1.740 -5.837 -3.065 1.00 0.00 O ATOM 310 NE2 GLN A 20 -1.833 -4.380 -4.677 1.00 0.00 N ATOM 0 H GLN A 20 1.787 -3.578 -1.003 1.00 0.00 H new ATOM 0 HA GLN A 20 3.020 -5.861 -2.171 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.878 -6.303 -3.173 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.585 -5.653 -1.572 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.087 -3.502 -2.441 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.607 -3.825 -4.017 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.418 -3.584 -5.162 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.713 -4.776 -5.007 1.00 0.00 H new ATOM 319 N THR A 21 2.993 -3.156 -3.885 1.00 0.00 N ATOM 320 CA THR A 21 3.467 -2.521 -5.131 1.00 0.00 C ATOM 321 C THR A 21 4.969 -2.477 -5.130 1.00 0.00 C ATOM 322 O THR A 21 5.599 -2.703 -6.145 1.00 0.00 O ATOM 323 CB THR A 21 2.916 -1.094 -5.186 1.00 0.00 C ATOM 324 OG1 THR A 21 1.513 -1.241 -5.183 1.00 0.00 O ATOM 325 CG2 THR A 21 3.219 -0.438 -6.535 1.00 0.00 C ATOM 0 H THR A 21 2.714 -2.509 -3.148 1.00 0.00 H new ATOM 0 HA THR A 21 3.126 -3.090 -5.996 1.00 0.00 H new ATOM 0 HB THR A 21 3.338 -0.506 -4.371 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.155 -0.942 -4.321 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.816 0.575 -6.546 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.298 -0.401 -6.687 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.759 -1.020 -7.334 1.00 0.00 H new ATOM 333 N SER A 22 5.530 -2.193 -3.982 1.00 0.00 N ATOM 334 CA SER A 22 7.006 -2.135 -3.898 1.00 0.00 C ATOM 335 C SER A 22 7.547 -3.549 -3.820 1.00 0.00 C ATOM 336 O SER A 22 8.705 -3.789 -4.056 1.00 0.00 O ATOM 337 CB SER A 22 7.399 -1.366 -2.624 1.00 0.00 C ATOM 338 OG SER A 22 7.357 -0.001 -3.017 1.00 0.00 O ATOM 0 H SER A 22 5.031 -2.002 -3.113 1.00 0.00 H new ATOM 0 HA SER A 22 7.416 -1.632 -4.774 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.706 -1.567 -1.807 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.392 -1.651 -2.277 1.00 0.00 H new ATOM 0 HG SER A 22 7.050 0.547 -2.265 1.00 0.00 H new ATOM 344 N ARG A 23 6.656 -4.456 -3.505 1.00 0.00 N ATOM 345 CA ARG A 23 7.030 -5.889 -3.389 1.00 0.00 C ATOM 346 C ARG A 23 7.253 -6.504 -4.747 1.00 0.00 C ATOM 347 O ARG A 23 8.293 -7.053 -5.017 1.00 0.00 O ATOM 348 CB ARG A 23 5.869 -6.606 -2.708 1.00 0.00 C ATOM 349 CG ARG A 23 6.154 -8.104 -2.600 1.00 0.00 C ATOM 350 CD ARG A 23 5.250 -8.710 -1.499 1.00 0.00 C ATOM 351 NE ARG A 23 4.981 -10.139 -1.821 1.00 0.00 N ATOM 352 CZ ARG A 23 5.940 -11.017 -1.722 1.00 0.00 C ATOM 353 NH1 ARG A 23 7.124 -10.622 -1.341 1.00 0.00 N ATOM 354 NH2 ARG A 23 5.680 -12.263 -2.004 1.00 0.00 N ATOM 0 H ARG A 23 5.673 -4.256 -3.322 1.00 0.00 H new ATOM 0 HA ARG A 23 7.955 -5.981 -2.820 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.708 -6.188 -1.714 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.952 -6.444 -3.274 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.964 -8.593 -3.555 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.204 -8.271 -2.360 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.736 -8.629 -0.527 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.313 -8.156 -1.435 1.00 0.00 H new ATOM 0 HE ARG A 23 4.050 -10.430 -2.118 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.289 -9.639 -1.126 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.885 -11.297 -1.259 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.741 -12.535 -2.295 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.416 -12.966 -1.933 1.00 0.00 H new ATOM 368 N GLU A 24 6.264 -6.411 -5.574 1.00 0.00 N ATOM 369 CA GLU A 24 6.397 -6.987 -6.931 1.00 0.00 C ATOM 370 C GLU A 24 7.601 -6.379 -7.629 1.00 0.00 C ATOM 371 O GLU A 24 8.233 -7.008 -8.456 1.00 0.00 O ATOM 372 CB GLU A 24 5.131 -6.644 -7.736 1.00 0.00 C ATOM 373 CG GLU A 24 3.934 -7.387 -7.138 1.00 0.00 C ATOM 374 CD GLU A 24 4.006 -8.861 -7.536 1.00 0.00 C ATOM 375 OE1 GLU A 24 3.915 -9.104 -8.727 1.00 0.00 O ATOM 376 OE2 GLU A 24 4.147 -9.663 -6.627 1.00 0.00 O ATOM 0 H GLU A 24 5.370 -5.963 -5.373 1.00 0.00 H new ATOM 0 HA GLU A 24 6.525 -8.067 -6.861 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.953 -5.569 -7.715 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.263 -6.925 -8.781 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.937 -7.291 -6.052 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.003 -6.947 -7.495 1.00 0.00 H new ATOM 383 N GLU A 25 7.892 -5.152 -7.275 1.00 0.00 N ATOM 384 CA GLU A 25 9.042 -4.457 -7.883 1.00 0.00 C ATOM 385 C GLU A 25 10.341 -4.909 -7.229 1.00 0.00 C ATOM 386 O GLU A 25 11.391 -4.873 -7.835 1.00 0.00 O ATOM 387 CB GLU A 25 8.855 -2.943 -7.656 1.00 0.00 C ATOM 388 CG GLU A 25 7.866 -2.398 -8.687 1.00 0.00 C ATOM 389 CD GLU A 25 7.787 -0.877 -8.552 1.00 0.00 C ATOM 390 OE1 GLU A 25 8.197 -0.405 -7.503 1.00 0.00 O ATOM 391 OE2 GLU A 25 7.322 -0.271 -9.502 1.00 0.00 O ATOM 0 H GLU A 25 7.373 -4.608 -6.586 1.00 0.00 H new ATOM 0 HA GLU A 25 9.094 -4.687 -8.947 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.486 -2.757 -6.647 1.00 0.00 H new ATOM 0 HB3 GLU A 25 9.812 -2.429 -7.745 1.00 0.00 H new ATOM 0 HG2 GLU A 25 8.185 -2.670 -9.693 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.882 -2.840 -8.534 1.00 0.00 H new ATOM 398 N HIS A 26 10.235 -5.325 -6.000 1.00 0.00 N ATOM 399 CA HIS A 26 11.439 -5.791 -5.261 1.00 0.00 C ATOM 400 C HIS A 26 11.773 -7.229 -5.668 1.00 0.00 C ATOM 401 O HIS A 26 12.910 -7.611 -5.728 1.00 0.00 O ATOM 402 CB HIS A 26 11.103 -5.710 -3.732 1.00 0.00 C ATOM 403 CG HIS A 26 11.780 -6.826 -2.916 1.00 0.00 C ATOM 404 ND1 HIS A 26 12.627 -6.640 -2.017 1.00 0.00 N ATOM 405 CD2 HIS A 26 11.552 -8.184 -2.932 1.00 0.00 C ATOM 406 CE1 HIS A 26 12.959 -7.727 -1.457 1.00 0.00 C ATOM 407 NE2 HIS A 26 12.327 -8.778 -1.979 1.00 0.00 N ATOM 0 H HIS A 26 9.362 -5.363 -5.473 1.00 0.00 H new ATOM 0 HA HIS A 26 12.307 -5.173 -5.490 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.418 -4.741 -3.346 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.023 -5.771 -3.598 1.00 0.00 H new ATOM 0 HD1 HIS A 26 13.004 -5.727 -1.765 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.869 -8.697 -3.593 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.673 -7.794 -0.649 1.00 0.00 H new ATOM 415 N LYS A 27 10.764 -7.982 -5.970 1.00 0.00 N ATOM 416 CA LYS A 27 10.996 -9.383 -6.370 1.00 0.00 C ATOM 417 C LYS A 27 11.995 -9.469 -7.544 1.00 0.00 C ATOM 418 O LYS A 27 12.554 -10.519 -7.807 1.00 0.00 O ATOM 419 CB LYS A 27 9.615 -9.991 -6.792 1.00 0.00 C ATOM 420 CG LYS A 27 9.406 -11.350 -6.106 1.00 0.00 C ATOM 421 CD LYS A 27 10.424 -12.354 -6.653 1.00 0.00 C ATOM 422 CE LYS A 27 10.000 -13.767 -6.249 1.00 0.00 C ATOM 423 NZ LYS A 27 8.854 -14.226 -7.084 1.00 0.00 N ATOM 0 H LYS A 27 9.788 -7.686 -5.957 1.00 0.00 H new ATOM 0 HA LYS A 27 11.426 -9.939 -5.537 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.810 -9.309 -6.519 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.577 -10.111 -7.875 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.523 -11.248 -5.027 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.392 -11.708 -6.285 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.484 -12.275 -7.739 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.417 -12.133 -6.262 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.840 -14.452 -6.365 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.719 -13.782 -5.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.772 -15.261 -7.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.976 -13.788 -6.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.013 -13.949 -8.074 1.00 0.00 H new ATOM 437 N LYS A 28 12.196 -8.350 -8.215 1.00 0.00 N ATOM 438 CA LYS A 28 13.149 -8.324 -9.376 1.00 0.00 C ATOM 439 C LYS A 28 14.580 -8.003 -8.932 1.00 0.00 C ATOM 440 O LYS A 28 15.504 -8.721 -9.271 1.00 0.00 O ATOM 441 CB LYS A 28 12.692 -7.218 -10.350 1.00 0.00 C ATOM 442 CG LYS A 28 11.234 -7.468 -10.775 1.00 0.00 C ATOM 443 CD LYS A 28 11.154 -8.737 -11.650 1.00 0.00 C ATOM 444 CE LYS A 28 9.847 -8.723 -12.452 1.00 0.00 C ATOM 445 NZ LYS A 28 9.943 -7.778 -13.600 1.00 0.00 N ATOM 0 H LYS A 28 11.743 -7.460 -8.008 1.00 0.00 H new ATOM 0 HA LYS A 28 13.145 -9.309 -9.843 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.779 -6.242 -9.873 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.339 -7.203 -11.227 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.603 -7.583 -9.893 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.855 -6.609 -11.329 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.008 -8.780 -12.326 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.199 -9.627 -11.023 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.628 -9.726 -12.818 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.020 -8.433 -11.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.158 -7.952 -14.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.891 -6.800 -13.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.847 -7.922 -14.093 1.00 0.00 H new ATOM 459 N LYS A 29 14.733 -6.928 -8.168 1.00 0.00 N ATOM 460 CA LYS A 29 16.097 -6.530 -7.685 1.00 0.00 C ATOM 461 C LYS A 29 16.438 -7.219 -6.352 1.00 0.00 C ATOM 462 O LYS A 29 17.422 -6.891 -5.723 1.00 0.00 O ATOM 463 CB LYS A 29 16.113 -4.973 -7.519 1.00 0.00 C ATOM 464 CG LYS A 29 17.565 -4.449 -7.473 1.00 0.00 C ATOM 465 CD LYS A 29 17.581 -2.929 -7.781 1.00 0.00 C ATOM 466 CE LYS A 29 17.649 -2.698 -9.301 1.00 0.00 C ATOM 467 NZ LYS A 29 19.060 -2.777 -9.776 1.00 0.00 N ATOM 0 H LYS A 29 13.973 -6.319 -7.865 1.00 0.00 H new ATOM 0 HA LYS A 29 16.850 -6.843 -8.408 1.00 0.00 H new ATOM 0 HB2 LYS A 29 15.578 -4.508 -8.347 1.00 0.00 H new ATOM 0 HB3 LYS A 29 15.590 -4.693 -6.604 1.00 0.00 H new ATOM 0 HG2 LYS A 29 17.998 -4.636 -6.490 1.00 0.00 H new ATOM 0 HG3 LYS A 29 18.178 -4.984 -8.199 1.00 0.00 H new ATOM 0 HD2 LYS A 29 16.686 -2.458 -7.373 1.00 0.00 H new ATOM 0 HD3 LYS A 29 18.437 -2.461 -7.295 1.00 0.00 H new ATOM 0 HE2 LYS A 29 17.043 -3.443 -9.816 1.00 0.00 H new ATOM 0 HE3 LYS A 29 17.230 -1.722 -9.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 19.090 -2.619 -10.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 19.629 -2.050 -9.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 19.447 -3.718 -9.559 1.00 0.00 H new ATOM 481 N HIS A 30 15.601 -8.169 -5.947 1.00 0.00 N ATOM 482 CA HIS A 30 15.859 -8.904 -4.655 1.00 0.00 C ATOM 483 C HIS A 30 15.357 -10.371 -4.729 1.00 0.00 C ATOM 484 O HIS A 30 14.503 -10.772 -3.959 1.00 0.00 O ATOM 485 CB HIS A 30 15.076 -8.228 -3.509 1.00 0.00 C ATOM 486 CG HIS A 30 15.379 -6.734 -3.410 1.00 0.00 C ATOM 487 ND1 HIS A 30 15.014 -5.708 -4.241 1.00 0.00 N flip ATOM 488 CD2 HIS A 30 15.951 -6.190 -2.444 1.00 0.00 C flip ATOM 489 CE1 HIS A 30 15.410 -4.526 -3.699 1.00 0.00 C flip ATOM 490 NE2 HIS A 30 15.983 -4.932 -2.572 1.00 0.00 N flip ATOM 0 H HIS A 30 14.763 -8.460 -6.451 1.00 0.00 H new ATOM 0 HA HIS A 30 16.935 -8.883 -4.481 1.00 0.00 H new ATOM 0 HB2 HIS A 30 14.007 -8.371 -3.667 1.00 0.00 H new ATOM 0 HB3 HIS A 30 15.326 -8.712 -2.565 1.00 0.00 H new ATOM 0 HD2 HIS A 30 16.367 -6.726 -1.604 1.00 0.00 H new ATOM 0 HE1 HIS A 30 15.290 -3.524 -4.083 1.00 0.00 H new ATOM 0 HE2 HIS A 30 16.401 -4.302 -1.888 1.00 0.00 H new ATOM 498 N PRO A 31 15.906 -11.154 -5.644 1.00 0.00 N ATOM 499 CA PRO A 31 15.491 -12.555 -5.782 1.00 0.00 C ATOM 500 C PRO A 31 15.913 -13.405 -4.568 1.00 0.00 C ATOM 501 O PRO A 31 15.315 -14.428 -4.295 1.00 0.00 O ATOM 502 CB PRO A 31 16.223 -13.060 -7.071 1.00 0.00 C ATOM 503 CG PRO A 31 17.213 -11.926 -7.513 1.00 0.00 C ATOM 504 CD PRO A 31 16.948 -10.704 -6.590 1.00 0.00 C ATOM 0 HA PRO A 31 14.406 -12.640 -5.844 1.00 0.00 H new ATOM 0 HB2 PRO A 31 16.762 -13.986 -6.870 1.00 0.00 H new ATOM 0 HB3 PRO A 31 15.505 -13.275 -7.863 1.00 0.00 H new ATOM 0 HG2 PRO A 31 18.247 -12.260 -7.423 1.00 0.00 H new ATOM 0 HG3 PRO A 31 17.054 -11.661 -8.558 1.00 0.00 H new ATOM 0 HD2 PRO A 31 17.854 -10.403 -6.064 1.00 0.00 H new ATOM 0 HD3 PRO A 31 16.612 -9.841 -7.165 1.00 0.00 H new ATOM 512 N ASP A 32 16.923 -12.946 -3.869 1.00 0.00 N ATOM 513 CA ASP A 32 17.423 -13.702 -2.663 1.00 0.00 C ATOM 514 C ASP A 32 16.752 -13.260 -1.357 1.00 0.00 C ATOM 515 O ASP A 32 16.880 -13.921 -0.345 1.00 0.00 O ATOM 516 CB ASP A 32 18.933 -13.439 -2.543 1.00 0.00 C ATOM 517 CG ASP A 32 19.480 -14.159 -1.308 1.00 0.00 C ATOM 518 OD1 ASP A 32 19.306 -15.365 -1.263 1.00 0.00 O ATOM 519 OD2 ASP A 32 20.041 -13.462 -0.479 1.00 0.00 O ATOM 0 H ASP A 32 17.426 -12.083 -4.076 1.00 0.00 H new ATOM 0 HA ASP A 32 17.189 -14.757 -2.806 1.00 0.00 H new ATOM 0 HB2 ASP A 32 19.446 -13.789 -3.438 1.00 0.00 H new ATOM 0 HB3 ASP A 32 19.121 -12.368 -2.466 1.00 0.00 H new ATOM 524 N ALA A 33 16.052 -12.168 -1.390 1.00 0.00 N ATOM 525 CA ALA A 33 15.387 -11.704 -0.144 1.00 0.00 C ATOM 526 C ALA A 33 14.219 -12.600 0.241 1.00 0.00 C ATOM 527 O ALA A 33 13.978 -12.837 1.407 1.00 0.00 O ATOM 528 CB ALA A 33 14.852 -10.287 -0.370 1.00 0.00 C ATOM 0 H ALA A 33 15.911 -11.581 -2.212 1.00 0.00 H new ATOM 0 HA ALA A 33 16.122 -11.731 0.660 1.00 0.00 H new ATOM 0 HB1 ALA A 33 14.361 -9.934 0.537 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.679 -9.621 -0.618 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.135 -10.296 -1.191 1.00 0.00 H new ATOM 534 N SER A 34 13.512 -13.078 -0.746 1.00 0.00 N ATOM 535 CA SER A 34 12.351 -13.963 -0.469 1.00 0.00 C ATOM 536 C SER A 34 11.273 -13.229 0.348 1.00 0.00 C ATOM 537 O SER A 34 10.201 -13.751 0.556 1.00 0.00 O ATOM 538 CB SER A 34 12.845 -15.199 0.323 1.00 0.00 C ATOM 539 OG SER A 34 14.203 -15.350 -0.066 1.00 0.00 O ATOM 0 H SER A 34 13.690 -12.892 -1.733 1.00 0.00 H new ATOM 0 HA SER A 34 11.908 -14.267 -1.417 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.755 -15.044 1.398 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.261 -16.086 0.079 1.00 0.00 H new ATOM 0 HG SER A 34 14.593 -16.120 0.399 1.00 0.00 H new ATOM 545 N VAL A 35 11.592 -12.020 0.776 1.00 0.00 N ATOM 546 CA VAL A 35 10.620 -11.209 1.580 1.00 0.00 C ATOM 547 C VAL A 35 9.985 -12.019 2.717 1.00 0.00 C ATOM 548 O VAL A 35 8.920 -12.586 2.563 1.00 0.00 O ATOM 549 CB VAL A 35 9.515 -10.709 0.632 1.00 0.00 C ATOM 550 CG1 VAL A 35 8.444 -9.917 1.438 1.00 0.00 C ATOM 551 CG2 VAL A 35 10.155 -9.795 -0.420 1.00 0.00 C ATOM 0 H VAL A 35 12.487 -11.564 0.600 1.00 0.00 H new ATOM 0 HA VAL A 35 11.159 -10.380 2.038 1.00 0.00 H new ATOM 0 HB VAL A 35 9.030 -11.555 0.146 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.665 -9.566 0.761 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.002 -10.567 2.193 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.914 -9.062 1.925 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.386 -9.431 -1.101 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.632 -8.949 0.075 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.902 -10.355 -0.982 1.00 0.00 H new ATOM 561 N ASN A 36 10.646 -12.029 3.854 1.00 0.00 N ATOM 562 CA ASN A 36 10.106 -12.791 5.020 1.00 0.00 C ATOM 563 C ASN A 36 9.069 -11.969 5.788 1.00 0.00 C ATOM 564 O ASN A 36 8.669 -12.338 6.876 1.00 0.00 O ATOM 565 CB ASN A 36 11.280 -13.111 5.957 1.00 0.00 C ATOM 566 CG ASN A 36 12.471 -13.580 5.122 1.00 0.00 C ATOM 567 OD1 ASN A 36 13.248 -12.687 4.572 1.00 0.00 O flip ATOM 568 ND2 ASN A 36 12.702 -14.761 4.958 1.00 0.00 N flip ATOM 0 H ASN A 36 11.529 -11.545 4.020 1.00 0.00 H new ATOM 0 HA ASN A 36 9.621 -13.699 4.661 1.00 0.00 H new ATOM 0 HB2 ASN A 36 11.551 -12.228 6.536 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.993 -13.884 6.670 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.098 -15.463 5.386 1.00 0.00 H new ATOM 0 HD22 ASN A 36 13.500 -15.051 4.393 1.00 0.00 H new ATOM 575 N PHE A 37 8.655 -10.868 5.197 1.00 0.00 N ATOM 576 CA PHE A 37 7.643 -9.989 5.861 1.00 0.00 C ATOM 577 C PHE A 37 8.049 -9.692 7.302 1.00 0.00 C ATOM 578 O PHE A 37 7.234 -9.637 8.205 1.00 0.00 O ATOM 579 CB PHE A 37 6.267 -10.688 5.808 1.00 0.00 C ATOM 580 CG PHE A 37 5.749 -10.589 4.374 1.00 0.00 C ATOM 581 CD1 PHE A 37 5.356 -9.365 3.860 1.00 0.00 C ATOM 582 CD2 PHE A 37 5.718 -11.703 3.554 1.00 0.00 C ATOM 583 CE1 PHE A 37 4.947 -9.255 2.550 1.00 0.00 C ATOM 584 CE2 PHE A 37 5.307 -11.590 2.242 1.00 0.00 C ATOM 585 CZ PHE A 37 4.924 -10.363 1.742 1.00 0.00 C ATOM 0 H PHE A 37 8.976 -10.544 4.285 1.00 0.00 H new ATOM 0 HA PHE A 37 7.585 -9.036 5.336 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.356 -11.731 6.111 1.00 0.00 H new ATOM 0 HB3 PHE A 37 5.571 -10.214 6.500 1.00 0.00 H new ATOM 0 HD1 PHE A 37 5.370 -8.489 4.492 1.00 0.00 H new ATOM 0 HD2 PHE A 37 6.017 -12.665 3.943 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.644 -8.295 2.158 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.285 -12.463 1.606 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.606 -10.275 0.714 1.00 0.00 H new ATOM 595 N SER A 38 9.323 -9.510 7.468 1.00 0.00 N ATOM 596 CA SER A 38 9.891 -9.209 8.800 1.00 0.00 C ATOM 597 C SER A 38 11.163 -8.425 8.587 1.00 0.00 C ATOM 598 O SER A 38 11.906 -8.152 9.510 1.00 0.00 O ATOM 599 CB SER A 38 10.227 -10.532 9.513 1.00 0.00 C ATOM 600 OG SER A 38 8.985 -10.966 10.046 1.00 0.00 O ATOM 0 H SER A 38 10.010 -9.559 6.716 1.00 0.00 H new ATOM 0 HA SER A 38 9.184 -8.641 9.405 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.640 -11.264 8.819 1.00 0.00 H new ATOM 0 HB3 SER A 38 10.968 -10.384 10.299 1.00 0.00 H new ATOM 0 HG SER A 38 8.254 -10.479 9.611 1.00 0.00 H new ATOM 606 N GLU A 39 11.376 -8.081 7.337 1.00 0.00 N ATOM 607 CA GLU A 39 12.578 -7.308 6.953 1.00 0.00 C ATOM 608 C GLU A 39 12.289 -6.480 5.707 1.00 0.00 C ATOM 609 O GLU A 39 12.949 -5.493 5.443 1.00 0.00 O ATOM 610 CB GLU A 39 13.700 -8.313 6.619 1.00 0.00 C ATOM 611 CG GLU A 39 14.267 -8.905 7.915 1.00 0.00 C ATOM 612 CD GLU A 39 15.595 -9.603 7.615 1.00 0.00 C ATOM 613 OE1 GLU A 39 15.585 -10.421 6.710 1.00 0.00 O ATOM 614 OE2 GLU A 39 16.547 -9.279 8.306 1.00 0.00 O ATOM 0 H GLU A 39 10.752 -8.312 6.564 1.00 0.00 H new ATOM 0 HA GLU A 39 12.867 -6.645 7.768 1.00 0.00 H new ATOM 0 HB2 GLU A 39 13.311 -9.109 5.984 1.00 0.00 H new ATOM 0 HB3 GLU A 39 14.492 -7.816 6.058 1.00 0.00 H new ATOM 0 HG2 GLU A 39 14.416 -8.117 8.653 1.00 0.00 H new ATOM 0 HG3 GLU A 39 13.559 -9.614 8.344 1.00 0.00 H new ATOM 621 N PHE A 40 11.293 -6.902 4.965 1.00 0.00 N ATOM 622 CA PHE A 40 10.924 -6.173 3.725 1.00 0.00 C ATOM 623 C PHE A 40 10.061 -4.948 4.018 1.00 0.00 C ATOM 624 O PHE A 40 10.345 -3.879 3.542 1.00 0.00 O ATOM 625 CB PHE A 40 10.142 -7.120 2.823 1.00 0.00 C ATOM 626 CG PHE A 40 9.846 -6.394 1.521 1.00 0.00 C ATOM 627 CD1 PHE A 40 10.883 -5.932 0.727 1.00 0.00 C ATOM 628 CD2 PHE A 40 8.546 -6.126 1.148 1.00 0.00 C ATOM 629 CE1 PHE A 40 10.620 -5.212 -0.405 1.00 0.00 C ATOM 630 CE2 PHE A 40 8.285 -5.408 0.013 1.00 0.00 C ATOM 631 CZ PHE A 40 9.322 -4.948 -0.766 1.00 0.00 C ATOM 0 H PHE A 40 10.723 -7.722 5.171 1.00 0.00 H new ATOM 0 HA PHE A 40 11.841 -5.831 3.245 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.718 -8.026 2.632 1.00 0.00 H new ATOM 0 HB3 PHE A 40 9.215 -7.428 3.307 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.906 -6.142 1.004 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.729 -6.485 1.756 1.00 0.00 H new ATOM 0 HE1 PHE A 40 11.434 -4.851 -1.016 1.00 0.00 H new ATOM 0 HE2 PHE A 40 7.264 -5.202 -0.272 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.115 -4.380 -1.661 1.00 0.00 H new ATOM 641 N SER A 41 8.970 -5.147 4.706 1.00 0.00 N ATOM 642 CA SER A 41 8.093 -3.992 5.032 1.00 0.00 C ATOM 643 C SER A 41 8.911 -2.885 5.688 1.00 0.00 C ATOM 644 O SER A 41 8.616 -1.735 5.526 1.00 0.00 O ATOM 645 CB SER A 41 7.006 -4.462 6.016 1.00 0.00 C ATOM 646 OG SER A 41 6.048 -5.111 5.194 1.00 0.00 O ATOM 0 H SER A 41 8.652 -6.052 5.053 1.00 0.00 H new ATOM 0 HA SER A 41 7.641 -3.609 4.117 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.414 -5.141 6.765 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.566 -3.622 6.554 1.00 0.00 H new ATOM 0 HG SER A 41 5.313 -5.446 5.750 1.00 0.00 H new ATOM 652 N LYS A 42 9.913 -3.253 6.442 1.00 0.00 N ATOM 653 CA LYS A 42 10.725 -2.204 7.082 1.00 0.00 C ATOM 654 C LYS A 42 11.354 -1.361 5.988 1.00 0.00 C ATOM 655 O LYS A 42 11.696 -0.208 6.181 1.00 0.00 O ATOM 656 CB LYS A 42 11.838 -2.867 7.920 1.00 0.00 C ATOM 657 CG LYS A 42 11.231 -3.987 8.777 1.00 0.00 C ATOM 658 CD LYS A 42 10.061 -3.427 9.601 1.00 0.00 C ATOM 659 CE LYS A 42 9.734 -4.399 10.739 1.00 0.00 C ATOM 660 NZ LYS A 42 8.599 -3.884 11.559 1.00 0.00 N ATOM 0 H LYS A 42 10.192 -4.215 6.634 1.00 0.00 H new ATOM 0 HA LYS A 42 10.106 -1.583 7.730 1.00 0.00 H new ATOM 0 HB2 LYS A 42 12.609 -3.272 7.265 1.00 0.00 H new ATOM 0 HB3 LYS A 42 12.319 -2.126 8.558 1.00 0.00 H new ATOM 0 HG2 LYS A 42 10.884 -4.800 8.139 1.00 0.00 H new ATOM 0 HG3 LYS A 42 11.989 -4.404 9.440 1.00 0.00 H new ATOM 0 HD2 LYS A 42 10.321 -2.449 10.006 1.00 0.00 H new ATOM 0 HD3 LYS A 42 9.187 -3.286 8.965 1.00 0.00 H new ATOM 0 HE2 LYS A 42 9.479 -5.376 10.328 1.00 0.00 H new ATOM 0 HE3 LYS A 42 10.612 -4.538 11.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 8.392 -4.556 12.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 8.855 -2.962 11.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.758 -3.775 10.957 1.00 0.00 H new ATOM 674 N LYS A 43 11.492 -1.983 4.846 1.00 0.00 N ATOM 675 CA LYS A 43 12.078 -1.311 3.682 1.00 0.00 C ATOM 676 C LYS A 43 11.019 -0.456 2.962 1.00 0.00 C ATOM 677 O LYS A 43 11.231 0.717 2.719 1.00 0.00 O ATOM 678 CB LYS A 43 12.597 -2.426 2.716 1.00 0.00 C ATOM 679 CG LYS A 43 13.911 -1.976 2.044 1.00 0.00 C ATOM 680 CD LYS A 43 15.103 -2.275 2.973 1.00 0.00 C ATOM 681 CE LYS A 43 16.406 -2.016 2.215 1.00 0.00 C ATOM 682 NZ LYS A 43 17.577 -2.204 3.116 1.00 0.00 N ATOM 0 H LYS A 43 11.212 -2.950 4.683 1.00 0.00 H new ATOM 0 HA LYS A 43 12.887 -0.651 3.994 1.00 0.00 H new ATOM 0 HB2 LYS A 43 12.761 -3.350 3.270 1.00 0.00 H new ATOM 0 HB3 LYS A 43 11.845 -2.639 1.956 1.00 0.00 H new ATOM 0 HG2 LYS A 43 14.040 -2.494 1.094 1.00 0.00 H new ATOM 0 HG3 LYS A 43 13.870 -0.910 1.822 1.00 0.00 H new ATOM 0 HD2 LYS A 43 15.054 -1.646 3.862 1.00 0.00 H new ATOM 0 HD3 LYS A 43 15.065 -3.310 3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 43 16.481 -2.694 1.365 1.00 0.00 H new ATOM 0 HE3 LYS A 43 16.406 -1.002 1.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 18.454 -2.025 2.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 17.512 -1.540 3.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 17.584 -3.179 3.477 1.00 0.00 H new ATOM 696 N CYS A 44 9.886 -1.060 2.636 1.00 0.00 N ATOM 697 CA CYS A 44 8.833 -0.293 1.945 1.00 0.00 C ATOM 698 C CYS A 44 8.351 0.861 2.815 1.00 0.00 C ATOM 699 O CYS A 44 8.049 1.933 2.330 1.00 0.00 O ATOM 700 CB CYS A 44 7.676 -1.246 1.681 1.00 0.00 C ATOM 701 SG CYS A 44 7.892 -2.476 0.372 1.00 0.00 S ATOM 0 H CYS A 44 9.666 -2.038 2.824 1.00 0.00 H new ATOM 0 HA CYS A 44 9.222 0.124 1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 44 7.458 -1.776 2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 44 6.796 -0.649 1.440 1.00 0.00 H new ATOM 0 HG CYS A 44 8.170 -3.630 0.902 1.00 0.00 H new ATOM 707 N SER A 45 8.290 0.611 4.084 1.00 0.00 N ATOM 708 CA SER A 45 7.834 1.669 5.026 1.00 0.00 C ATOM 709 C SER A 45 8.745 2.878 4.934 1.00 0.00 C ATOM 710 O SER A 45 8.291 3.995 4.785 1.00 0.00 O ATOM 711 CB SER A 45 7.896 1.118 6.465 1.00 0.00 C ATOM 712 OG SER A 45 9.258 0.789 6.655 1.00 0.00 O ATOM 0 H SER A 45 8.535 -0.280 4.516 1.00 0.00 H new ATOM 0 HA SER A 45 6.816 1.960 4.769 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.561 1.860 7.190 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.255 0.244 6.584 1.00 0.00 H new ATOM 0 HG SER A 45 9.699 1.503 7.161 1.00 0.00 H new ATOM 718 N GLU A 46 10.020 2.634 5.023 1.00 0.00 N ATOM 719 CA GLU A 46 10.983 3.751 4.943 1.00 0.00 C ATOM 720 C GLU A 46 10.871 4.452 3.597 1.00 0.00 C ATOM 721 O GLU A 46 11.305 5.578 3.446 1.00 0.00 O ATOM 722 CB GLU A 46 12.400 3.168 5.097 1.00 0.00 C ATOM 723 CG GLU A 46 13.437 4.280 4.908 1.00 0.00 C ATOM 724 CD GLU A 46 14.792 3.807 5.439 1.00 0.00 C ATOM 725 OE1 GLU A 46 14.981 3.942 6.637 1.00 0.00 O ATOM 726 OE2 GLU A 46 15.561 3.337 4.617 1.00 0.00 O ATOM 0 H GLU A 46 10.432 1.709 5.147 1.00 0.00 H new ATOM 0 HA GLU A 46 10.774 4.477 5.729 1.00 0.00 H new ATOM 0 HB2 GLU A 46 12.513 2.715 6.082 1.00 0.00 H new ATOM 0 HB3 GLU A 46 12.561 2.378 4.363 1.00 0.00 H new ATOM 0 HG2 GLU A 46 13.518 4.541 3.853 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.121 5.180 5.435 1.00 0.00 H new ATOM 733 N ARG A 47 10.272 3.759 2.649 1.00 0.00 N ATOM 734 CA ARG A 47 10.090 4.320 1.275 1.00 0.00 C ATOM 735 C ARG A 47 8.707 4.959 1.111 1.00 0.00 C ATOM 736 O ARG A 47 8.461 5.664 0.150 1.00 0.00 O ATOM 737 CB ARG A 47 10.226 3.144 0.278 1.00 0.00 C ATOM 738 CG ARG A 47 10.629 3.677 -1.099 1.00 0.00 C ATOM 739 CD ARG A 47 10.839 2.489 -2.049 1.00 0.00 C ATOM 740 NE ARG A 47 10.817 2.982 -3.452 1.00 0.00 N ATOM 741 CZ ARG A 47 10.571 2.144 -4.431 1.00 0.00 C ATOM 742 NH1 ARG A 47 10.355 0.887 -4.150 1.00 0.00 N ATOM 743 NH2 ARG A 47 10.547 2.595 -5.654 1.00 0.00 N ATOM 0 H ARG A 47 9.899 2.818 2.776 1.00 0.00 H new ATOM 0 HA ARG A 47 10.836 5.093 1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.972 2.435 0.637 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.282 2.604 0.207 1.00 0.00 H new ATOM 0 HG2 ARG A 47 9.856 4.339 -1.488 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.543 4.265 -1.023 1.00 0.00 H new ATOM 0 HD2 ARG A 47 11.790 2.000 -1.836 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.057 1.744 -1.899 1.00 0.00 H new ATOM 0 HE ARG A 47 10.992 3.967 -3.652 1.00 0.00 H new ATOM 0 HH11 ARG A 47 10.379 0.570 -3.181 1.00 0.00 H new ATOM 0 HH12 ARG A 47 10.162 0.223 -4.900 1.00 0.00 H new ATOM 0 HH21 ARG A 47 10.718 3.584 -5.836 1.00 0.00 H new ATOM 0 HH22 ARG A 47 10.357 1.959 -6.429 1.00 0.00 H new ATOM 757 N TRP A 48 7.840 4.693 2.069 1.00 0.00 N ATOM 758 CA TRP A 48 6.442 5.253 2.037 1.00 0.00 C ATOM 759 C TRP A 48 6.293 6.438 3.000 1.00 0.00 C ATOM 760 O TRP A 48 5.923 7.524 2.602 1.00 0.00 O ATOM 761 CB TRP A 48 5.533 4.089 2.476 1.00 0.00 C ATOM 762 CG TRP A 48 4.211 4.577 3.071 1.00 0.00 C ATOM 763 CD1 TRP A 48 4.012 4.737 4.362 1.00 0.00 C ATOM 764 CD2 TRP A 48 3.098 4.725 2.401 1.00 0.00 C ATOM 765 NE1 TRP A 48 2.696 4.977 4.455 1.00 0.00 N ATOM 766 CE2 TRP A 48 2.042 4.983 3.250 1.00 0.00 C ATOM 767 CE3 TRP A 48 2.880 4.651 1.046 1.00 0.00 C ATOM 768 CZ2 TRP A 48 0.772 5.149 2.754 1.00 0.00 C ATOM 769 CZ3 TRP A 48 1.597 4.823 0.543 1.00 0.00 C ATOM 770 CH2 TRP A 48 0.546 5.071 1.406 1.00 0.00 C ATOM 0 H TRP A 48 8.044 4.107 2.878 1.00 0.00 H new ATOM 0 HA TRP A 48 6.186 5.629 1.046 1.00 0.00 H new ATOM 0 HB2 TRP A 48 5.328 3.448 1.619 1.00 0.00 H new ATOM 0 HB3 TRP A 48 6.057 3.479 3.212 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.738 4.687 5.160 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.223 5.141 5.344 1.00 0.00 H new ATOM 0 HE3 TRP A 48 3.704 4.460 0.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -0.049 5.341 3.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.421 4.763 -0.521 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -0.453 5.203 1.017 1.00 0.00 H new ATOM 781 N LYS A 49 6.559 6.182 4.244 1.00 0.00 N ATOM 782 CA LYS A 49 6.450 7.267 5.288 1.00 0.00 C ATOM 783 C LYS A 49 7.174 8.547 4.854 1.00 0.00 C ATOM 784 O LYS A 49 6.998 9.594 5.446 1.00 0.00 O ATOM 785 CB LYS A 49 7.136 6.772 6.582 1.00 0.00 C ATOM 786 CG LYS A 49 6.366 5.584 7.168 1.00 0.00 C ATOM 787 CD LYS A 49 6.814 5.355 8.621 1.00 0.00 C ATOM 788 CE LYS A 49 8.343 5.229 8.672 1.00 0.00 C ATOM 789 NZ LYS A 49 8.776 4.602 9.956 1.00 0.00 N ATOM 0 H LYS A 49 6.849 5.271 4.598 1.00 0.00 H new ATOM 0 HA LYS A 49 5.392 7.485 5.435 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.164 6.479 6.368 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.181 7.581 7.311 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.294 5.777 7.132 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.549 4.689 6.574 1.00 0.00 H new ATOM 0 HD2 LYS A 49 6.486 6.183 9.249 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.351 4.452 9.017 1.00 0.00 H new ATOM 0 HE2 LYS A 49 8.692 4.629 7.832 1.00 0.00 H new ATOM 0 HE3 LYS A 49 8.798 6.214 8.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 9.813 4.525 9.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 8.460 5.190 10.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 8.357 3.654 10.038 1.00 0.00 H new ATOM 803 N THR A 50 7.967 8.431 3.831 1.00 0.00 N ATOM 804 CA THR A 50 8.726 9.600 3.324 1.00 0.00 C ATOM 805 C THR A 50 7.877 10.483 2.427 1.00 0.00 C ATOM 806 O THR A 50 7.977 11.694 2.470 1.00 0.00 O ATOM 807 CB THR A 50 9.910 9.047 2.509 1.00 0.00 C ATOM 808 OG1 THR A 50 10.166 9.976 1.467 1.00 0.00 O ATOM 809 CG2 THR A 50 9.488 7.765 1.795 1.00 0.00 C ATOM 0 H THR A 50 8.123 7.563 3.318 1.00 0.00 H new ATOM 0 HA THR A 50 9.053 10.211 4.165 1.00 0.00 H new ATOM 0 HB THR A 50 10.760 8.876 3.170 1.00 0.00 H new ATOM 0 HG1 THR A 50 10.918 9.659 0.924 1.00 0.00 H new ATOM 0 HG21 THR A 50 10.328 7.376 1.219 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.178 7.023 2.531 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.656 7.979 1.124 1.00 0.00 H new ATOM 817 N MET A 51 7.071 9.866 1.630 1.00 0.00 N ATOM 818 CA MET A 51 6.212 10.648 0.722 1.00 0.00 C ATOM 819 C MET A 51 5.349 11.645 1.491 1.00 0.00 C ATOM 820 O MET A 51 5.307 11.618 2.708 1.00 0.00 O ATOM 821 CB MET A 51 5.320 9.667 -0.044 1.00 0.00 C ATOM 822 CG MET A 51 6.203 8.730 -0.890 1.00 0.00 C ATOM 823 SD MET A 51 5.414 7.859 -2.274 1.00 0.00 S ATOM 824 CE MET A 51 4.363 6.733 -1.310 1.00 0.00 C ATOM 0 H MET A 51 6.969 8.853 1.567 1.00 0.00 H new ATOM 0 HA MET A 51 6.837 11.221 0.037 1.00 0.00 H new ATOM 0 HB2 MET A 51 4.717 9.086 0.653 1.00 0.00 H new ATOM 0 HB3 MET A 51 4.628 10.212 -0.686 1.00 0.00 H new ATOM 0 HG2 MET A 51 7.030 9.317 -1.289 1.00 0.00 H new ATOM 0 HG3 MET A 51 6.635 7.983 -0.224 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.496 5.713 -1.670 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.643 6.786 -0.258 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.319 7.024 -1.423 1.00 0.00 H new ATOM 834 N SER A 52 4.654 12.499 0.757 1.00 0.00 N ATOM 835 CA SER A 52 3.782 13.521 1.422 1.00 0.00 C ATOM 836 C SER A 52 2.387 12.967 1.642 1.00 0.00 C ATOM 837 O SER A 52 2.091 12.398 2.673 1.00 0.00 O ATOM 838 CB SER A 52 3.692 14.739 0.485 1.00 0.00 C ATOM 839 OG SER A 52 2.641 15.522 1.030 1.00 0.00 O ATOM 0 H SER A 52 4.657 12.527 -0.263 1.00 0.00 H new ATOM 0 HA SER A 52 4.204 13.794 2.389 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.630 15.293 0.461 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.474 14.438 -0.540 1.00 0.00 H new ATOM 0 HG SER A 52 2.518 16.328 0.486 1.00 0.00 H new ATOM 845 N ALA A 53 1.556 13.159 0.666 1.00 0.00 N ATOM 846 CA ALA A 53 0.174 12.669 0.754 1.00 0.00 C ATOM 847 C ALA A 53 -0.394 12.583 -0.632 1.00 0.00 C ATOM 848 O ALA A 53 -1.384 11.926 -0.866 1.00 0.00 O ATOM 849 CB ALA A 53 -0.665 13.629 1.588 1.00 0.00 C ATOM 0 H ALA A 53 1.786 13.644 -0.202 1.00 0.00 H new ATOM 0 HA ALA A 53 0.162 11.687 1.227 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -1.689 13.259 1.649 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.245 13.702 2.591 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -0.662 14.614 1.121 1.00 0.00 H new ATOM 855 N LYS A 54 0.232 13.286 -1.539 1.00 0.00 N ATOM 856 CA LYS A 54 -0.242 13.261 -2.917 1.00 0.00 C ATOM 857 C LYS A 54 0.102 11.913 -3.510 1.00 0.00 C ATOM 858 O LYS A 54 -0.721 11.274 -4.151 1.00 0.00 O ATOM 859 CB LYS A 54 0.484 14.370 -3.705 1.00 0.00 C ATOM 860 CG LYS A 54 -0.196 14.569 -5.075 1.00 0.00 C ATOM 861 CD LYS A 54 -1.397 15.512 -4.925 1.00 0.00 C ATOM 862 CE LYS A 54 -2.017 15.750 -6.303 1.00 0.00 C ATOM 863 NZ LYS A 54 -2.970 16.894 -6.260 1.00 0.00 N ATOM 0 H LYS A 54 1.050 13.871 -1.367 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.319 13.424 -2.962 1.00 0.00 H new ATOM 0 HB2 LYS A 54 0.465 15.302 -3.140 1.00 0.00 H new ATOM 0 HB3 LYS A 54 1.532 14.103 -3.844 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.516 14.983 -5.789 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.523 13.608 -5.472 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.135 15.078 -4.250 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -1.081 16.458 -4.486 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -1.231 15.952 -7.031 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.535 14.850 -6.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.380 17.040 -7.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.730 16.688 -5.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.466 17.755 -5.965 1.00 0.00 H new ATOM 877 N GLU A 55 1.319 11.480 -3.270 1.00 0.00 N ATOM 878 CA GLU A 55 1.720 10.176 -3.811 1.00 0.00 C ATOM 879 C GLU A 55 1.022 9.095 -3.010 1.00 0.00 C ATOM 880 O GLU A 55 0.463 8.158 -3.561 1.00 0.00 O ATOM 881 CB GLU A 55 3.240 10.033 -3.669 1.00 0.00 C ATOM 882 CG GLU A 55 3.902 11.344 -4.105 1.00 0.00 C ATOM 883 CD GLU A 55 5.408 11.130 -4.247 1.00 0.00 C ATOM 884 OE1 GLU A 55 5.796 10.707 -5.322 1.00 0.00 O ATOM 885 OE2 GLU A 55 6.087 11.404 -3.270 1.00 0.00 O ATOM 0 H GLU A 55 2.029 11.975 -2.731 1.00 0.00 H new ATOM 0 HA GLU A 55 1.446 10.089 -4.862 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.503 9.803 -2.636 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.600 9.206 -4.281 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.480 11.679 -5.053 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.702 12.126 -3.373 1.00 0.00 H new ATOM 892 N LYS A 56 1.048 9.248 -1.710 1.00 0.00 N ATOM 893 CA LYS A 56 0.388 8.243 -0.876 1.00 0.00 C ATOM 894 C LYS A 56 -1.097 8.362 -1.113 1.00 0.00 C ATOM 895 O LYS A 56 -1.843 7.480 -0.820 1.00 0.00 O ATOM 896 CB LYS A 56 0.683 8.527 0.623 1.00 0.00 C ATOM 897 CG LYS A 56 2.188 8.795 0.822 1.00 0.00 C ATOM 898 CD LYS A 56 2.457 9.338 2.266 1.00 0.00 C ATOM 899 CE LYS A 56 2.667 8.176 3.267 1.00 0.00 C ATOM 900 NZ LYS A 56 1.360 7.758 3.853 1.00 0.00 N ATOM 0 H LYS A 56 1.494 10.018 -1.212 1.00 0.00 H new ATOM 0 HA LYS A 56 0.749 7.245 -1.126 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.104 9.387 0.959 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.373 7.677 1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.752 7.877 0.661 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.536 9.517 0.084 1.00 0.00 H new ATOM 0 HD2 LYS A 56 3.338 9.980 2.259 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.617 9.953 2.589 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.134 7.331 2.761 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.346 8.488 4.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.337 8.005 4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.586 8.247 3.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.244 6.730 3.746 1.00 0.00 H new ATOM 914 N GLY A 57 -1.464 9.502 -1.663 1.00 0.00 N ATOM 915 CA GLY A 57 -2.896 9.802 -1.973 1.00 0.00 C ATOM 916 C GLY A 57 -3.517 8.753 -2.889 1.00 0.00 C ATOM 917 O GLY A 57 -4.566 8.219 -2.596 1.00 0.00 O ATOM 0 H GLY A 57 -0.815 10.248 -1.913 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.464 9.854 -1.044 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.967 10.782 -2.445 1.00 0.00 H new ATOM 921 N LYS A 58 -2.887 8.491 -3.998 1.00 0.00 N ATOM 922 CA LYS A 58 -3.470 7.475 -4.905 1.00 0.00 C ATOM 923 C LYS A 58 -3.384 6.100 -4.272 1.00 0.00 C ATOM 924 O LYS A 58 -4.200 5.239 -4.534 1.00 0.00 O ATOM 925 CB LYS A 58 -2.699 7.478 -6.222 1.00 0.00 C ATOM 926 CG LYS A 58 -1.202 7.505 -5.932 1.00 0.00 C ATOM 927 CD LYS A 58 -0.449 7.122 -7.195 1.00 0.00 C ATOM 928 CE LYS A 58 1.048 7.066 -6.899 1.00 0.00 C ATOM 929 NZ LYS A 58 1.836 7.171 -8.163 1.00 0.00 N ATOM 0 H LYS A 58 -2.017 8.924 -4.308 1.00 0.00 H new ATOM 0 HA LYS A 58 -4.517 7.715 -5.088 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -2.952 6.593 -6.806 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -2.981 8.345 -6.819 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.900 8.498 -5.600 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.962 6.812 -5.125 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.795 6.154 -7.558 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -0.648 7.848 -7.984 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.322 7.877 -6.225 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.289 6.133 -6.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.852 7.131 -7.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.587 6.382 -8.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.619 8.073 -8.634 1.00 0.00 H new ATOM 943 N PHE A 59 -2.394 5.921 -3.444 1.00 0.00 N ATOM 944 CA PHE A 59 -2.234 4.597 -2.769 1.00 0.00 C ATOM 945 C PHE A 59 -3.233 4.528 -1.643 1.00 0.00 C ATOM 946 O PHE A 59 -3.623 3.467 -1.198 1.00 0.00 O ATOM 947 CB PHE A 59 -0.809 4.485 -2.165 1.00 0.00 C ATOM 948 CG PHE A 59 0.222 4.179 -3.264 1.00 0.00 C ATOM 949 CD1 PHE A 59 0.114 3.033 -4.031 1.00 0.00 C ATOM 950 CD2 PHE A 59 1.286 5.033 -3.488 1.00 0.00 C ATOM 951 CE1 PHE A 59 1.050 2.752 -4.999 1.00 0.00 C ATOM 952 CE2 PHE A 59 2.219 4.749 -4.456 1.00 0.00 C ATOM 953 CZ PHE A 59 2.102 3.608 -5.213 1.00 0.00 C ATOM 0 H PHE A 59 -1.694 6.623 -3.205 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.389 3.792 -3.487 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -0.547 5.416 -1.662 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.789 3.699 -1.411 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -0.710 2.355 -3.869 1.00 0.00 H new ATOM 0 HD2 PHE A 59 1.385 5.931 -2.897 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.957 1.855 -5.593 1.00 0.00 H new ATOM 0 HE2 PHE A 59 3.046 5.424 -4.622 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.835 3.385 -5.974 1.00 0.00 H new ATOM 963 N GLU A 60 -3.624 5.694 -1.217 1.00 0.00 N ATOM 964 CA GLU A 60 -4.598 5.825 -0.125 1.00 0.00 C ATOM 965 C GLU A 60 -5.982 5.806 -0.736 1.00 0.00 C ATOM 966 O GLU A 60 -6.958 5.496 -0.085 1.00 0.00 O ATOM 967 CB GLU A 60 -4.294 7.181 0.563 1.00 0.00 C ATOM 968 CG GLU A 60 -5.405 7.631 1.481 1.00 0.00 C ATOM 969 CD GLU A 60 -5.566 6.643 2.641 1.00 0.00 C ATOM 970 OE1 GLU A 60 -4.803 6.789 3.581 1.00 0.00 O ATOM 971 OE2 GLU A 60 -6.444 5.805 2.526 1.00 0.00 O ATOM 0 H GLU A 60 -3.294 6.581 -1.598 1.00 0.00 H new ATOM 0 HA GLU A 60 -4.540 5.020 0.608 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -3.369 7.095 1.134 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -4.128 7.942 -0.200 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -5.186 8.626 1.869 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -6.339 7.705 0.924 1.00 0.00 H new ATOM 978 N ASP A 61 -6.028 6.132 -2.005 1.00 0.00 N ATOM 979 CA ASP A 61 -7.329 6.142 -2.709 1.00 0.00 C ATOM 980 C ASP A 61 -7.684 4.722 -3.070 1.00 0.00 C ATOM 981 O ASP A 61 -8.829 4.402 -3.321 1.00 0.00 O ATOM 982 CB ASP A 61 -7.189 6.974 -3.997 1.00 0.00 C ATOM 983 CG ASP A 61 -8.551 7.081 -4.686 1.00 0.00 C ATOM 984 OD1 ASP A 61 -9.445 7.603 -4.041 1.00 0.00 O ATOM 985 OD2 ASP A 61 -8.621 6.637 -5.821 1.00 0.00 O ATOM 0 H ASP A 61 -5.221 6.389 -2.573 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.105 6.573 -2.076 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.810 7.968 -3.761 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.466 6.508 -4.667 1.00 0.00 H new ATOM 990 N MET A 62 -6.666 3.888 -3.110 1.00 0.00 N ATOM 991 CA MET A 62 -6.884 2.474 -3.442 1.00 0.00 C ATOM 992 C MET A 62 -7.343 1.759 -2.192 1.00 0.00 C ATOM 993 O MET A 62 -8.296 1.013 -2.218 1.00 0.00 O ATOM 994 CB MET A 62 -5.544 1.866 -3.934 1.00 0.00 C ATOM 995 CG MET A 62 -5.370 2.109 -5.449 1.00 0.00 C ATOM 996 SD MET A 62 -4.131 1.109 -6.313 1.00 0.00 S ATOM 997 CE MET A 62 -2.684 1.732 -5.429 1.00 0.00 C ATOM 0 H MET A 62 -5.697 4.145 -2.923 1.00 0.00 H new ATOM 0 HA MET A 62 -7.636 2.370 -4.224 1.00 0.00 H new ATOM 0 HB2 MET A 62 -4.712 2.313 -3.389 1.00 0.00 H new ATOM 0 HB3 MET A 62 -5.524 0.796 -3.726 1.00 0.00 H new ATOM 0 HG2 MET A 62 -6.334 1.942 -5.930 1.00 0.00 H new ATOM 0 HG3 MET A 62 -5.118 3.159 -5.596 1.00 0.00 H new ATOM 0 HE1 MET A 62 -1.785 1.255 -5.820 1.00 0.00 H new ATOM 0 HE2 MET A 62 -2.611 2.811 -5.566 1.00 0.00 H new ATOM 0 HE3 MET A 62 -2.782 1.507 -4.367 1.00 0.00 H new ATOM 1007 N ALA A 63 -6.648 1.992 -1.109 1.00 0.00 N ATOM 1008 CA ALA A 63 -7.047 1.330 0.144 1.00 0.00 C ATOM 1009 C ALA A 63 -8.466 1.748 0.468 1.00 0.00 C ATOM 1010 O ALA A 63 -9.195 1.048 1.138 1.00 0.00 O ATOM 1011 CB ALA A 63 -6.102 1.784 1.277 1.00 0.00 C ATOM 0 H ALA A 63 -5.835 2.605 -1.048 1.00 0.00 H new ATOM 0 HA ALA A 63 -6.990 0.246 0.041 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -6.391 1.298 2.209 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -5.077 1.510 1.028 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -6.170 2.865 1.396 1.00 0.00 H new ATOM 1017 N LYS A 64 -8.827 2.906 -0.027 1.00 0.00 N ATOM 1018 CA LYS A 64 -10.182 3.412 0.219 1.00 0.00 C ATOM 1019 C LYS A 64 -11.153 2.642 -0.660 1.00 0.00 C ATOM 1020 O LYS A 64 -12.265 2.337 -0.264 1.00 0.00 O ATOM 1021 CB LYS A 64 -10.216 4.908 -0.154 1.00 0.00 C ATOM 1022 CG LYS A 64 -11.656 5.419 -0.109 1.00 0.00 C ATOM 1023 CD LYS A 64 -11.649 6.951 -0.220 1.00 0.00 C ATOM 1024 CE LYS A 64 -13.054 7.436 -0.588 1.00 0.00 C ATOM 1025 NZ LYS A 64 -13.383 7.062 -1.994 1.00 0.00 N ATOM 0 H LYS A 64 -8.230 3.512 -0.590 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.460 3.287 1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -9.596 5.479 0.537 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.800 5.053 -1.151 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.235 4.985 -0.925 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.135 5.111 0.820 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.334 7.394 0.725 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -10.932 7.269 -0.976 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.786 6.999 0.092 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.115 8.518 -0.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -14.098 7.717 -2.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -12.524 7.115 -2.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -13.757 6.092 -2.017 1.00 0.00 H new ATOM 1039 N ALA A 65 -10.704 2.331 -1.848 1.00 0.00 N ATOM 1040 CA ALA A 65 -11.560 1.583 -2.770 1.00 0.00 C ATOM 1041 C ALA A 65 -11.667 0.155 -2.301 1.00 0.00 C ATOM 1042 O ALA A 65 -12.625 -0.535 -2.588 1.00 0.00 O ATOM 1043 CB ALA A 65 -10.931 1.615 -4.170 1.00 0.00 C ATOM 0 H ALA A 65 -9.779 2.570 -2.205 1.00 0.00 H new ATOM 0 HA ALA A 65 -12.554 2.030 -2.801 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -11.561 1.060 -4.865 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -10.843 2.648 -4.506 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -9.941 1.159 -4.135 1.00 0.00 H new ATOM 1049 N ASP A 66 -10.663 -0.265 -1.579 1.00 0.00 N ATOM 1050 CA ASP A 66 -10.659 -1.645 -1.062 1.00 0.00 C ATOM 1051 C ASP A 66 -11.566 -1.700 0.147 1.00 0.00 C ATOM 1052 O ASP A 66 -12.258 -2.667 0.377 1.00 0.00 O ATOM 1053 CB ASP A 66 -9.218 -2.014 -0.647 1.00 0.00 C ATOM 1054 CG ASP A 66 -9.088 -3.536 -0.554 1.00 0.00 C ATOM 1055 OD1 ASP A 66 -10.103 -4.150 -0.273 1.00 0.00 O ATOM 1056 OD2 ASP A 66 -7.981 -3.998 -0.770 1.00 0.00 O ATOM 0 H ASP A 66 -9.848 0.296 -1.330 1.00 0.00 H new ATOM 0 HA ASP A 66 -11.009 -2.345 -1.821 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.507 -1.621 -1.374 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -8.977 -1.558 0.313 1.00 0.00 H new ATOM 1061 N LYS A 67 -11.524 -0.659 0.920 1.00 0.00 N ATOM 1062 CA LYS A 67 -12.374 -0.625 2.107 1.00 0.00 C ATOM 1063 C LYS A 67 -13.819 -0.786 1.675 1.00 0.00 C ATOM 1064 O LYS A 67 -14.657 -1.226 2.440 1.00 0.00 O ATOM 1065 CB LYS A 67 -12.195 0.737 2.807 1.00 0.00 C ATOM 1066 CG LYS A 67 -13.219 0.864 3.947 1.00 0.00 C ATOM 1067 CD LYS A 67 -12.871 2.085 4.835 1.00 0.00 C ATOM 1068 CE LYS A 67 -11.830 1.689 5.895 1.00 0.00 C ATOM 1069 NZ LYS A 67 -11.641 2.797 6.875 1.00 0.00 N ATOM 0 H LYS A 67 -10.937 0.162 0.773 1.00 0.00 H new ATOM 0 HA LYS A 67 -12.103 -1.428 2.792 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -11.183 0.825 3.201 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -12.330 1.547 2.090 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -14.222 0.977 3.536 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -13.221 -0.045 4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -12.482 2.895 4.217 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -13.772 2.459 5.321 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -12.155 0.787 6.414 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -10.881 1.455 5.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -10.935 2.516 7.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -11.311 3.648 6.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -12.545 3.001 7.347 1.00 0.00 H new ATOM 1083 N ALA A 68 -14.080 -0.427 0.420 1.00 0.00 N ATOM 1084 CA ALA A 68 -15.459 -0.540 -0.117 1.00 0.00 C ATOM 1085 C ALA A 68 -15.756 -1.928 -0.693 1.00 0.00 C ATOM 1086 O ALA A 68 -16.863 -2.416 -0.554 1.00 0.00 O ATOM 1087 CB ALA A 68 -15.626 0.501 -1.238 1.00 0.00 C ATOM 0 H ALA A 68 -13.388 -0.065 -0.236 1.00 0.00 H new ATOM 0 HA ALA A 68 -16.153 -0.370 0.706 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -16.634 0.436 -1.648 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -15.462 1.500 -0.834 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -14.900 0.305 -2.027 1.00 0.00 H new ATOM 1093 N ARG A 69 -14.765 -2.562 -1.305 1.00 0.00 N ATOM 1094 CA ARG A 69 -15.016 -3.918 -1.884 1.00 0.00 C ATOM 1095 C ARG A 69 -14.900 -4.953 -0.786 1.00 0.00 C ATOM 1096 O ARG A 69 -15.182 -6.119 -0.985 1.00 0.00 O ATOM 1097 CB ARG A 69 -13.995 -4.190 -3.040 1.00 0.00 C ATOM 1098 CG ARG A 69 -12.620 -4.631 -2.486 1.00 0.00 C ATOM 1099 CD ARG A 69 -12.573 -6.158 -2.212 1.00 0.00 C ATOM 1100 NE ARG A 69 -12.594 -6.352 -0.744 1.00 0.00 N ATOM 1101 CZ ARG A 69 -12.237 -7.515 -0.244 1.00 0.00 C ATOM 1102 NH1 ARG A 69 -11.881 -8.470 -1.062 1.00 0.00 N ATOM 1103 NH2 ARG A 69 -12.235 -7.682 1.048 1.00 0.00 N ATOM 0 H ARG A 69 -13.818 -2.201 -1.422 1.00 0.00 H new ATOM 0 HA ARG A 69 -16.020 -3.973 -2.304 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -14.388 -4.963 -3.700 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -13.875 -3.289 -3.641 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -11.839 -4.365 -3.198 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -12.409 -4.089 -1.564 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -13.424 -6.656 -2.676 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -11.673 -6.597 -2.643 1.00 0.00 H new ATOM 0 HE ARG A 69 -12.882 -5.592 -0.127 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -11.883 -8.306 -2.069 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -11.601 -9.379 -0.694 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -12.509 -6.915 1.662 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -11.960 -8.580 1.446 1.00 0.00 H new ATOM 1117 N TYR A 70 -14.514 -4.468 0.380 1.00 0.00 N ATOM 1118 CA TYR A 70 -14.353 -5.353 1.567 1.00 0.00 C ATOM 1119 C TYR A 70 -15.623 -5.318 2.411 1.00 0.00 C ATOM 1120 O TYR A 70 -16.136 -6.350 2.799 1.00 0.00 O ATOM 1121 CB TYR A 70 -13.155 -4.820 2.396 1.00 0.00 C ATOM 1122 CG TYR A 70 -13.181 -5.408 3.813 1.00 0.00 C ATOM 1123 CD1 TYR A 70 -13.894 -4.783 4.811 1.00 0.00 C ATOM 1124 CD2 TYR A 70 -12.484 -6.563 4.111 1.00 0.00 C ATOM 1125 CE1 TYR A 70 -13.915 -5.301 6.087 1.00 0.00 C ATOM 1126 CE2 TYR A 70 -12.505 -7.081 5.388 1.00 0.00 C ATOM 1127 CZ TYR A 70 -13.219 -6.453 6.385 1.00 0.00 C ATOM 1128 OH TYR A 70 -13.231 -6.964 7.665 1.00 0.00 O ATOM 0 H TYR A 70 -14.304 -3.485 0.551 1.00 0.00 H new ATOM 0 HA TYR A 70 -14.173 -6.382 1.256 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -12.219 -5.082 1.904 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -13.195 -3.732 2.446 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -14.442 -3.878 4.591 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -11.919 -7.063 3.338 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -14.481 -4.801 6.859 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -11.958 -7.986 5.609 1.00 0.00 H new ATOM 0 HH TYR A 70 -12.689 -7.780 7.697 1.00 0.00 H new