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 45 SER OG : rot -96:sc= 0.856 USER MOD Set 1.2: A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 26 HIS : no HE2:sc= -14.9! C(o=-21!,f=-26!) USER MOD Set 2.2: A 29 LYS NZ :NH3+ -154:sc= 0.0456 (180deg=-0.323) USER MOD Set 2.3: A 30 HIS : no HE2:sc= -6.15! C(o=-21!,f=-22!) USER MOD Set 3.1: A 22 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 44 CYS SG : rot -82:sc= -7.11! USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0267) USER MOD Single : A 12 MET CE :methyl 164:sc= -0.865 (180deg=-1.78) USER MOD Single : A 13 SER OG : rot 180:sc= 0.613 USER MOD Single : A 14 SER OG : rot 120:sc= -0.0705 USER MOD Single : A 15 TYR OH : rot 177:sc= -1.58 USER MOD Single : A 20 GLN : amide:sc= -0.987 K(o=-0.99,f=-2.9) USER MOD Single : A 21 THR OG1 : rot 103:sc= 1.31 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 160:sc= -0.0317 (180deg=-0.59) USER MOD Single : A 34 SER OG : rot 115:sc= -0.406 USER MOD Single : A 36 ASN : amide:sc= -0.0288 X(o=-0.029,f=0) USER MOD Single : A 38 SER OG : rot -49:sc= 0.489 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 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -165:sc= -0.716 (180deg=-1.6) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -121:sc= 0.896 (180deg=-1.93!) USER MOD Single : A 58 LYS NZ :NH3+ -148:sc= -0.198 (180deg=-1.14) USER MOD Single : A 62 MET CE :methyl -129:sc= -1.4 (180deg=-1.47) USER MOD Single : A 64 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0319) 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 -9.424 -5.124 4.570 1.00 0.00 N ATOM 155 CA LYS A 11 -8.902 -4.107 3.608 1.00 0.00 C ATOM 156 C LYS A 11 -7.492 -3.644 3.988 1.00 0.00 C ATOM 157 O LYS A 11 -7.275 -3.102 5.054 1.00 0.00 O ATOM 158 CB LYS A 11 -9.858 -2.885 3.618 1.00 0.00 C ATOM 159 CG LYS A 11 -10.478 -2.715 5.028 1.00 0.00 C ATOM 160 CD LYS A 11 -10.853 -1.236 5.258 1.00 0.00 C ATOM 161 CE LYS A 11 -11.884 -1.137 6.388 1.00 0.00 C ATOM 162 NZ LYS A 11 -11.287 -1.586 7.676 1.00 0.00 N ATOM 0 HA LYS A 11 -8.852 -4.558 2.617 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.313 -1.983 3.339 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.647 -3.023 2.878 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.363 -3.344 5.124 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.770 -3.043 5.789 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.963 -0.660 5.512 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.260 -0.807 4.342 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.234 -0.109 6.481 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.754 -1.749 6.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.949 -1.387 8.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.099 -2.608 7.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.395 -1.077 7.842 1.00 0.00 H new ATOM 176 N MET A 12 -6.565 -3.877 3.101 1.00 0.00 N ATOM 177 CA MET A 12 -5.167 -3.467 3.373 1.00 0.00 C ATOM 178 C MET A 12 -5.058 -1.947 3.489 1.00 0.00 C ATOM 179 O MET A 12 -5.848 -1.218 2.921 1.00 0.00 O ATOM 180 CB MET A 12 -4.287 -3.938 2.179 1.00 0.00 C ATOM 181 CG MET A 12 -3.709 -5.326 2.466 1.00 0.00 C ATOM 182 SD MET A 12 -2.910 -6.188 1.086 1.00 0.00 S ATOM 183 CE MET A 12 -2.146 -4.734 0.321 1.00 0.00 C ATOM 0 H MET A 12 -6.719 -4.333 2.202 1.00 0.00 H new ATOM 0 HA MET A 12 -4.838 -3.913 4.312 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.883 -3.965 1.267 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.478 -3.227 2.010 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.981 -5.230 3.272 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.515 -5.958 2.839 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.375 -5.054 -0.380 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.905 -4.162 -0.212 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.697 -4.110 1.094 1.00 0.00 H new ATOM 193 N SER A 13 -4.071 -1.504 4.218 1.00 0.00 N ATOM 194 CA SER A 13 -3.882 -0.046 4.387 1.00 0.00 C ATOM 195 C SER A 13 -3.229 0.537 3.142 1.00 0.00 C ATOM 196 O SER A 13 -2.640 -0.183 2.360 1.00 0.00 O ATOM 197 CB SER A 13 -2.952 0.189 5.590 1.00 0.00 C ATOM 198 OG SER A 13 -1.773 -0.533 5.262 1.00 0.00 O ATOM 0 H SER A 13 -3.391 -2.091 4.701 1.00 0.00 H new ATOM 0 HA SER A 13 -4.848 0.433 4.547 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.744 1.249 5.732 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.398 -0.175 6.516 1.00 0.00 H new ATOM 0 HG SER A 13 -1.118 -0.435 5.984 1.00 0.00 H new ATOM 204 N SER A 14 -3.339 1.825 2.971 1.00 0.00 N ATOM 205 CA SER A 14 -2.725 2.445 1.780 1.00 0.00 C ATOM 206 C SER A 14 -1.242 2.141 1.743 1.00 0.00 C ATOM 207 O SER A 14 -0.636 2.108 0.689 1.00 0.00 O ATOM 208 CB SER A 14 -2.935 3.965 1.863 1.00 0.00 C ATOM 209 OG SER A 14 -4.219 4.101 2.451 1.00 0.00 O ATOM 0 H SER A 14 -3.824 2.464 3.601 1.00 0.00 H new ATOM 0 HA SER A 14 -3.186 2.047 0.876 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.165 4.442 2.470 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.896 4.428 0.877 1.00 0.00 H new ATOM 0 HG SER A 14 -4.142 4.597 3.293 1.00 0.00 H new ATOM 215 N TYR A 15 -0.680 1.924 2.901 1.00 0.00 N ATOM 216 CA TYR A 15 0.761 1.619 2.959 1.00 0.00 C ATOM 217 C TYR A 15 0.980 0.192 2.513 1.00 0.00 C ATOM 218 O TYR A 15 1.794 -0.081 1.657 1.00 0.00 O ATOM 219 CB TYR A 15 1.250 1.765 4.424 1.00 0.00 C ATOM 220 CG TYR A 15 2.643 1.117 4.581 1.00 0.00 C ATOM 221 CD1 TYR A 15 3.631 1.296 3.620 1.00 0.00 C ATOM 222 CD2 TYR A 15 2.915 0.311 5.667 1.00 0.00 C ATOM 223 CE1 TYR A 15 4.850 0.681 3.750 1.00 0.00 C ATOM 224 CE2 TYR A 15 4.142 -0.303 5.788 1.00 0.00 C ATOM 225 CZ TYR A 15 5.113 -0.123 4.831 1.00 0.00 C ATOM 226 OH TYR A 15 6.318 -0.757 4.940 1.00 0.00 O ATOM 0 H TYR A 15 -1.161 1.946 3.800 1.00 0.00 H new ATOM 0 HA TYR A 15 1.310 2.302 2.311 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.297 2.819 4.697 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.540 1.291 5.102 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.437 1.925 2.764 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.162 0.161 6.426 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.609 0.830 2.996 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.343 -0.932 6.643 1.00 0.00 H new ATOM 0 HH TYR A 15 6.355 -1.246 5.789 1.00 0.00 H new ATOM 236 N ALA A 16 0.261 -0.702 3.126 1.00 0.00 N ATOM 237 CA ALA A 16 0.409 -2.110 2.749 1.00 0.00 C ATOM 238 C ALA A 16 0.152 -2.263 1.264 1.00 0.00 C ATOM 239 O ALA A 16 0.653 -3.172 0.633 1.00 0.00 O ATOM 240 CB ALA A 16 -0.601 -2.948 3.533 1.00 0.00 C ATOM 0 H ALA A 16 -0.415 -0.510 3.865 1.00 0.00 H new ATOM 0 HA ALA A 16 1.420 -2.448 2.977 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.496 -3.997 3.257 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.417 -2.834 4.601 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.611 -2.611 3.301 1.00 0.00 H new ATOM 246 N PHE A 17 -0.628 -1.351 0.723 1.00 0.00 N ATOM 247 CA PHE A 17 -0.925 -1.425 -0.724 1.00 0.00 C ATOM 248 C PHE A 17 0.307 -1.002 -1.481 1.00 0.00 C ATOM 249 O PHE A 17 0.579 -1.483 -2.553 1.00 0.00 O ATOM 250 CB PHE A 17 -2.114 -0.450 -1.036 1.00 0.00 C ATOM 251 CG PHE A 17 -3.327 -1.224 -1.574 1.00 0.00 C ATOM 252 CD1 PHE A 17 -3.382 -1.609 -2.901 1.00 0.00 C ATOM 253 CD2 PHE A 17 -4.404 -1.498 -0.750 1.00 0.00 C ATOM 254 CE1 PHE A 17 -4.495 -2.251 -3.396 1.00 0.00 C ATOM 255 CE2 PHE A 17 -5.517 -2.141 -1.250 1.00 0.00 C ATOM 256 CZ PHE A 17 -5.561 -2.513 -2.571 1.00 0.00 C ATOM 0 H PHE A 17 -1.060 -0.574 1.223 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.202 -2.437 -1.018 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.394 0.091 -0.132 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.798 0.294 -1.767 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.546 -1.405 -3.554 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.373 -1.207 0.290 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.530 -2.549 -4.434 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.355 -2.352 -0.602 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.435 -3.012 -2.962 1.00 0.00 H new ATOM 266 N PHE A 18 1.029 -0.102 -0.891 1.00 0.00 N ATOM 267 CA PHE A 18 2.264 0.388 -1.541 1.00 0.00 C ATOM 268 C PHE A 18 3.363 -0.637 -1.340 1.00 0.00 C ATOM 269 O PHE A 18 4.325 -0.663 -2.079 1.00 0.00 O ATOM 270 CB PHE A 18 2.652 1.755 -0.911 1.00 0.00 C ATOM 271 CG PHE A 18 4.150 2.046 -1.100 1.00 0.00 C ATOM 272 CD1 PHE A 18 5.086 1.493 -0.244 1.00 0.00 C ATOM 273 CD2 PHE A 18 4.581 2.886 -2.113 1.00 0.00 C ATOM 274 CE1 PHE A 18 6.426 1.777 -0.402 1.00 0.00 C ATOM 275 CE2 PHE A 18 5.922 3.167 -2.265 1.00 0.00 C ATOM 276 CZ PHE A 18 6.842 2.612 -1.409 1.00 0.00 C ATOM 0 H PHE A 18 0.817 0.316 0.015 1.00 0.00 H new ATOM 0 HA PHE A 18 2.111 0.528 -2.611 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.063 2.550 -1.369 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.410 1.751 0.152 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.766 0.836 0.551 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.861 3.324 -2.789 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.151 1.341 0.269 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.249 3.824 -3.057 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.892 2.833 -1.528 1.00 0.00 H new ATOM 286 N VAL A 19 3.198 -1.483 -0.330 1.00 0.00 N ATOM 287 CA VAL A 19 4.225 -2.508 -0.074 1.00 0.00 C ATOM 288 C VAL A 19 4.064 -3.624 -1.044 1.00 0.00 C ATOM 289 O VAL A 19 5.021 -4.079 -1.588 1.00 0.00 O ATOM 290 CB VAL A 19 4.097 -3.066 1.372 1.00 0.00 C ATOM 291 CG1 VAL A 19 5.031 -4.297 1.521 1.00 0.00 C ATOM 292 CG2 VAL A 19 4.521 -1.963 2.387 1.00 0.00 C ATOM 0 H VAL A 19 2.401 -1.490 0.306 1.00 0.00 H new ATOM 0 HA VAL A 19 5.208 -2.050 -0.189 1.00 0.00 H new ATOM 0 HB VAL A 19 3.066 -3.361 1.568 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.949 -4.696 2.532 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.739 -5.064 0.803 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.062 -3.997 1.332 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.433 -2.350 3.402 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.554 -1.672 2.198 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.873 -1.094 2.272 1.00 0.00 H new ATOM 302 N GLN A 20 2.852 -4.067 -1.239 1.00 0.00 N ATOM 303 CA GLN A 20 2.670 -5.164 -2.192 1.00 0.00 C ATOM 304 C GLN A 20 3.146 -4.682 -3.543 1.00 0.00 C ATOM 305 O GLN A 20 3.592 -5.448 -4.379 1.00 0.00 O ATOM 306 CB GLN A 20 1.157 -5.595 -2.217 1.00 0.00 C ATOM 307 CG GLN A 20 0.342 -4.801 -3.280 1.00 0.00 C ATOM 308 CD GLN A 20 0.385 -5.516 -4.650 1.00 0.00 C ATOM 309 OE1 GLN A 20 1.158 -6.423 -4.879 1.00 0.00 O ATOM 310 NE2 GLN A 20 -0.439 -5.130 -5.585 1.00 0.00 N ATOM 0 H GLN A 20 2.007 -3.719 -0.786 1.00 0.00 H new ATOM 0 HA GLN A 20 3.248 -6.043 -1.905 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.087 -6.662 -2.429 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.719 -5.437 -1.232 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.692 -4.699 -2.950 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.747 -3.794 -3.377 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.094 -4.369 -5.405 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.428 -5.589 -6.496 1.00 0.00 H new ATOM 319 N THR A 21 3.074 -3.384 -3.702 1.00 0.00 N ATOM 320 CA THR A 21 3.510 -2.768 -4.969 1.00 0.00 C ATOM 321 C THR A 21 5.003 -2.608 -4.944 1.00 0.00 C ATOM 322 O THR A 21 5.657 -2.689 -5.966 1.00 0.00 O ATOM 323 CB THR A 21 2.848 -1.394 -5.101 1.00 0.00 C ATOM 324 OG1 THR A 21 1.461 -1.647 -5.067 1.00 0.00 O ATOM 325 CG2 THR A 21 3.086 -0.805 -6.488 1.00 0.00 C ATOM 0 H THR A 21 2.729 -2.731 -2.999 1.00 0.00 H new ATOM 0 HA THR A 21 3.225 -3.395 -5.814 1.00 0.00 H new ATOM 0 HB THR A 21 3.230 -0.726 -4.329 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.108 -1.418 -4.182 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.606 0.171 -6.556 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.157 -0.695 -6.658 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.666 -1.470 -7.243 1.00 0.00 H new ATOM 333 N SER A 22 5.533 -2.383 -3.766 1.00 0.00 N ATOM 334 CA SER A 22 6.995 -2.222 -3.665 1.00 0.00 C ATOM 335 C SER A 22 7.639 -3.579 -3.790 1.00 0.00 C ATOM 336 O SER A 22 8.762 -3.699 -4.204 1.00 0.00 O ATOM 337 CB SER A 22 7.346 -1.631 -2.287 1.00 0.00 C ATOM 338 OG SER A 22 8.750 -1.414 -2.354 1.00 0.00 O ATOM 0 H SER A 22 5.016 -2.307 -2.890 1.00 0.00 H new ATOM 0 HA SER A 22 7.352 -1.559 -4.453 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.807 -0.702 -2.102 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.086 -2.317 -1.481 1.00 0.00 H new ATOM 0 HG SER A 22 9.063 -1.032 -1.507 1.00 0.00 H new ATOM 344 N ARG A 23 6.875 -4.587 -3.437 1.00 0.00 N ATOM 345 CA ARG A 23 7.380 -5.991 -3.510 1.00 0.00 C ATOM 346 C ARG A 23 7.699 -6.378 -4.942 1.00 0.00 C ATOM 347 O ARG A 23 8.794 -6.796 -5.249 1.00 0.00 O ATOM 348 CB ARG A 23 6.263 -6.930 -2.945 1.00 0.00 C ATOM 349 CG ARG A 23 6.871 -8.092 -2.110 1.00 0.00 C ATOM 350 CD ARG A 23 5.824 -8.592 -1.088 1.00 0.00 C ATOM 351 NE ARG A 23 6.086 -10.029 -0.794 1.00 0.00 N ATOM 352 CZ ARG A 23 5.788 -10.929 -1.689 1.00 0.00 C ATOM 353 NH1 ARG A 23 5.266 -10.547 -2.824 1.00 0.00 N ATOM 354 NH2 ARG A 23 6.021 -12.186 -1.421 1.00 0.00 N ATOM 0 H ARG A 23 5.917 -4.493 -3.100 1.00 0.00 H new ATOM 0 HA ARG A 23 8.297 -6.083 -2.928 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.579 -6.352 -2.324 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.678 -7.339 -3.769 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.173 -8.908 -2.767 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.768 -7.752 -1.592 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.880 -8.003 -0.172 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.817 -8.466 -1.487 1.00 0.00 H new ATOM 0 HE ARG A 23 6.494 -10.306 0.099 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.097 -9.557 -3.000 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.027 -11.239 -3.534 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.429 -12.449 -0.524 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.795 -12.905 -2.109 1.00 0.00 H new ATOM 368 N GLU A 24 6.731 -6.241 -5.785 1.00 0.00 N ATOM 369 CA GLU A 24 6.956 -6.595 -7.203 1.00 0.00 C ATOM 370 C GLU A 24 8.118 -5.792 -7.762 1.00 0.00 C ATOM 371 O GLU A 24 8.862 -6.263 -8.599 1.00 0.00 O ATOM 372 CB GLU A 24 5.683 -6.253 -7.997 1.00 0.00 C ATOM 373 CG GLU A 24 4.531 -7.127 -7.493 1.00 0.00 C ATOM 374 CD GLU A 24 3.374 -7.066 -8.492 1.00 0.00 C ATOM 375 OE1 GLU A 24 3.130 -5.972 -8.974 1.00 0.00 O ATOM 376 OE2 GLU A 24 2.800 -8.118 -8.717 1.00 0.00 O ATOM 0 H GLU A 24 5.796 -5.901 -5.558 1.00 0.00 H new ATOM 0 HA GLU A 24 7.186 -7.657 -7.283 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.436 -5.198 -7.876 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.846 -6.422 -9.061 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.867 -8.157 -7.371 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.199 -6.782 -6.514 1.00 0.00 H new ATOM 383 N GLU A 25 8.257 -4.584 -7.271 1.00 0.00 N ATOM 384 CA GLU A 25 9.354 -3.708 -7.738 1.00 0.00 C ATOM 385 C GLU A 25 10.673 -4.052 -7.038 1.00 0.00 C ATOM 386 O GLU A 25 11.743 -3.810 -7.566 1.00 0.00 O ATOM 387 CB GLU A 25 8.960 -2.248 -7.402 1.00 0.00 C ATOM 388 CG GLU A 25 8.057 -1.696 -8.510 1.00 0.00 C ATOM 389 CD GLU A 25 7.466 -0.357 -8.063 1.00 0.00 C ATOM 390 OE1 GLU A 25 8.066 0.231 -7.177 1.00 0.00 O ATOM 391 OE2 GLU A 25 6.449 0.001 -8.633 1.00 0.00 O ATOM 0 H GLU A 25 7.649 -4.173 -6.563 1.00 0.00 H new ATOM 0 HA GLU A 25 9.500 -3.844 -8.810 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.442 -2.211 -6.444 1.00 0.00 H new ATOM 0 HB3 GLU A 25 9.854 -1.632 -7.305 1.00 0.00 H new ATOM 0 HG2 GLU A 25 8.628 -1.565 -9.429 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.258 -2.404 -8.730 1.00 0.00 H new ATOM 398 N HIS A 26 10.560 -4.618 -5.868 1.00 0.00 N ATOM 399 CA HIS A 26 11.778 -5.000 -5.090 1.00 0.00 C ATOM 400 C HIS A 26 12.267 -6.372 -5.538 1.00 0.00 C ATOM 401 O HIS A 26 13.409 -6.713 -5.376 1.00 0.00 O ATOM 402 CB HIS A 26 11.364 -5.046 -3.588 1.00 0.00 C ATOM 403 CG HIS A 26 12.268 -5.973 -2.773 1.00 0.00 C ATOM 404 ND1 HIS A 26 13.090 -5.597 -1.915 1.00 0.00 N ATOM 405 CD2 HIS A 26 12.322 -7.349 -2.760 1.00 0.00 C ATOM 406 CE1 HIS A 26 13.657 -6.578 -1.358 1.00 0.00 C ATOM 407 NE2 HIS A 26 13.235 -7.748 -1.834 1.00 0.00 N ATOM 0 H HIS A 26 9.673 -4.834 -5.413 1.00 0.00 H new ATOM 0 HA HIS A 26 12.584 -4.284 -5.248 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.405 -4.040 -3.170 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.331 -5.384 -3.507 1.00 0.00 H new ATOM 0 HD1 HIS A 26 13.281 -4.620 -1.691 1.00 0.00 H new ATOM 0 HD2 HIS A 26 11.734 -8.006 -3.384 1.00 0.00 H new ATOM 0 HE1 HIS A 26 14.401 -6.479 -0.582 1.00 0.00 H new ATOM 415 N LYS A 27 11.388 -7.120 -6.104 1.00 0.00 N ATOM 416 CA LYS A 27 11.773 -8.460 -6.565 1.00 0.00 C ATOM 417 C LYS A 27 12.745 -8.370 -7.745 1.00 0.00 C ATOM 418 O LYS A 27 13.478 -9.298 -8.027 1.00 0.00 O ATOM 419 CB LYS A 27 10.484 -9.164 -7.032 1.00 0.00 C ATOM 420 CG LYS A 27 10.772 -10.635 -7.350 1.00 0.00 C ATOM 421 CD LYS A 27 9.455 -11.340 -7.681 1.00 0.00 C ATOM 422 CE LYS A 27 9.756 -12.696 -8.321 1.00 0.00 C ATOM 423 NZ LYS A 27 8.501 -13.341 -8.788 1.00 0.00 N ATOM 0 H LYS A 27 10.415 -6.861 -6.269 1.00 0.00 H new ATOM 0 HA LYS A 27 12.265 -9.006 -5.760 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.721 -9.094 -6.257 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.087 -8.664 -7.915 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.461 -10.710 -8.191 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.254 -11.117 -6.499 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.864 -11.475 -6.775 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.862 -10.728 -8.360 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.439 -12.565 -9.161 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.257 -13.342 -7.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.723 -14.261 -9.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.862 -13.483 -7.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.038 -12.731 -9.492 1.00 0.00 H new ATOM 437 N LYS A 28 12.749 -7.232 -8.393 1.00 0.00 N ATOM 438 CA LYS A 28 13.654 -7.038 -9.562 1.00 0.00 C ATOM 439 C LYS A 28 15.095 -6.650 -9.184 1.00 0.00 C ATOM 440 O LYS A 28 15.939 -6.575 -10.058 1.00 0.00 O ATOM 441 CB LYS A 28 13.056 -5.911 -10.421 1.00 0.00 C ATOM 442 CG LYS A 28 11.800 -6.435 -11.123 1.00 0.00 C ATOM 443 CD LYS A 28 11.218 -5.335 -12.011 1.00 0.00 C ATOM 444 CE LYS A 28 10.068 -5.918 -12.828 1.00 0.00 C ATOM 445 NZ LYS A 28 9.063 -6.556 -11.930 1.00 0.00 N ATOM 0 H LYS A 28 12.163 -6.430 -8.161 1.00 0.00 H new ATOM 0 HA LYS A 28 13.721 -7.991 -10.087 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.808 -5.052 -9.797 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.785 -5.571 -11.157 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.045 -7.311 -11.724 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.062 -6.750 -10.385 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.864 -4.505 -11.400 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.988 -4.938 -12.673 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.594 -5.130 -13.413 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.452 -6.653 -13.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.155 -6.642 -12.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.396 -7.501 -11.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.936 -5.970 -11.080 1.00 0.00 H new ATOM 459 N LYS A 29 15.374 -6.409 -7.914 1.00 0.00 N ATOM 460 CA LYS A 29 16.789 -6.028 -7.559 1.00 0.00 C ATOM 461 C LYS A 29 17.109 -6.160 -6.053 1.00 0.00 C ATOM 462 O LYS A 29 17.666 -5.255 -5.461 1.00 0.00 O ATOM 463 CB LYS A 29 17.027 -4.558 -8.012 1.00 0.00 C ATOM 464 CG LYS A 29 15.974 -3.620 -7.370 1.00 0.00 C ATOM 465 CD LYS A 29 15.819 -2.349 -8.234 1.00 0.00 C ATOM 466 CE LYS A 29 15.219 -1.219 -7.387 1.00 0.00 C ATOM 467 NZ LYS A 29 14.009 -1.695 -6.657 1.00 0.00 N ATOM 0 H LYS A 29 14.713 -6.457 -7.138 1.00 0.00 H new ATOM 0 HA LYS A 29 17.453 -6.723 -8.073 1.00 0.00 H new ATOM 0 HB2 LYS A 29 18.030 -4.240 -7.726 1.00 0.00 H new ATOM 0 HB3 LYS A 29 16.969 -4.491 -9.098 1.00 0.00 H new ATOM 0 HG2 LYS A 29 15.017 -4.134 -7.286 1.00 0.00 H new ATOM 0 HG3 LYS A 29 16.280 -3.350 -6.359 1.00 0.00 H new ATOM 0 HD2 LYS A 29 16.789 -2.045 -8.629 1.00 0.00 H new ATOM 0 HD3 LYS A 29 15.177 -2.555 -9.090 1.00 0.00 H new ATOM 0 HE2 LYS A 29 15.961 -0.858 -6.675 1.00 0.00 H new ATOM 0 HE3 LYS A 29 14.956 -0.377 -8.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.382 -0.889 -6.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.504 -2.393 -7.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.296 -2.136 -5.760 1.00 0.00 H new ATOM 481 N HIS A 30 16.765 -7.297 -5.475 1.00 0.00 N ATOM 482 CA HIS A 30 17.040 -7.520 -4.007 1.00 0.00 C ATOM 483 C HIS A 30 17.255 -9.024 -3.727 1.00 0.00 C ATOM 484 O HIS A 30 16.423 -9.670 -3.121 1.00 0.00 O ATOM 485 CB HIS A 30 15.826 -7.063 -3.170 1.00 0.00 C ATOM 486 CG HIS A 30 15.718 -5.524 -3.132 1.00 0.00 C ATOM 487 ND1 HIS A 30 15.924 -4.822 -2.116 1.00 0.00 N ATOM 488 CD2 HIS A 30 15.341 -4.630 -4.117 1.00 0.00 C ATOM 489 CE1 HIS A 30 15.719 -3.592 -2.346 1.00 0.00 C ATOM 490 NE2 HIS A 30 15.344 -3.368 -3.602 1.00 0.00 N ATOM 0 H HIS A 30 16.309 -8.075 -5.952 1.00 0.00 H new ATOM 0 HA HIS A 30 17.931 -6.951 -3.740 1.00 0.00 H new ATOM 0 HB2 HIS A 30 14.913 -7.483 -3.591 1.00 0.00 H new ATOM 0 HB3 HIS A 30 15.916 -7.448 -2.154 1.00 0.00 H new ATOM 0 HD1 HIS A 30 16.220 -5.194 -1.214 1.00 0.00 H new ATOM 0 HD2 HIS A 30 15.085 -4.890 -5.133 1.00 0.00 H new ATOM 0 HE1 HIS A 30 15.836 -2.814 -1.606 1.00 0.00 H new ATOM 498 N PRO A 31 18.373 -9.560 -4.189 1.00 0.00 N ATOM 499 CA PRO A 31 18.682 -10.980 -3.984 1.00 0.00 C ATOM 500 C PRO A 31 19.146 -11.262 -2.546 1.00 0.00 C ATOM 501 O PRO A 31 18.897 -12.321 -2.005 1.00 0.00 O ATOM 502 CB PRO A 31 19.847 -11.270 -4.986 1.00 0.00 C ATOM 503 CG PRO A 31 20.343 -9.882 -5.523 1.00 0.00 C ATOM 504 CD PRO A 31 19.365 -8.808 -4.978 1.00 0.00 C ATOM 0 HA PRO A 31 17.806 -11.607 -4.147 1.00 0.00 H new ATOM 0 HB2 PRO A 31 20.658 -11.805 -4.491 1.00 0.00 H new ATOM 0 HB3 PRO A 31 19.503 -11.901 -5.806 1.00 0.00 H new ATOM 0 HG2 PRO A 31 21.361 -9.681 -5.189 1.00 0.00 H new ATOM 0 HG3 PRO A 31 20.357 -9.873 -6.613 1.00 0.00 H new ATOM 0 HD2 PRO A 31 19.887 -8.076 -4.361 1.00 0.00 H new ATOM 0 HD3 PRO A 31 18.889 -8.259 -5.791 1.00 0.00 H new ATOM 512 N ASP A 32 19.800 -10.304 -1.968 1.00 0.00 N ATOM 513 CA ASP A 32 20.298 -10.480 -0.571 1.00 0.00 C ATOM 514 C ASP A 32 19.196 -10.292 0.469 1.00 0.00 C ATOM 515 O ASP A 32 19.314 -10.754 1.586 1.00 0.00 O ATOM 516 CB ASP A 32 21.387 -9.426 -0.321 1.00 0.00 C ATOM 517 CG ASP A 32 21.905 -9.560 1.112 1.00 0.00 C ATOM 518 OD1 ASP A 32 22.166 -10.690 1.489 1.00 0.00 O ATOM 519 OD2 ASP A 32 22.008 -8.523 1.748 1.00 0.00 O ATOM 0 H ASP A 32 20.015 -9.404 -2.396 1.00 0.00 H new ATOM 0 HA ASP A 32 20.678 -11.497 -0.471 1.00 0.00 H new ATOM 0 HB2 ASP A 32 22.205 -9.558 -1.029 1.00 0.00 H new ATOM 0 HB3 ASP A 32 20.984 -8.426 -0.482 1.00 0.00 H new ATOM 524 N ALA A 33 18.152 -9.626 0.092 1.00 0.00 N ATOM 525 CA ALA A 33 17.048 -9.406 1.052 1.00 0.00 C ATOM 526 C ALA A 33 16.269 -10.689 1.327 1.00 0.00 C ATOM 527 O ALA A 33 15.878 -10.945 2.446 1.00 0.00 O ATOM 528 CB ALA A 33 16.085 -8.368 0.456 1.00 0.00 C ATOM 0 H ALA A 33 18.014 -9.225 -0.836 1.00 0.00 H new ATOM 0 HA ALA A 33 17.478 -9.061 1.993 1.00 0.00 H new ATOM 0 HB1 ALA A 33 15.264 -8.193 1.151 1.00 0.00 H new ATOM 0 HB2 ALA A 33 16.619 -7.434 0.282 1.00 0.00 H new ATOM 0 HB3 ALA A 33 15.688 -8.740 -0.489 1.00 0.00 H new ATOM 534 N SER A 34 16.054 -11.470 0.293 1.00 0.00 N ATOM 535 CA SER A 34 15.300 -12.748 0.457 1.00 0.00 C ATOM 536 C SER A 34 13.844 -12.479 0.863 1.00 0.00 C ATOM 537 O SER A 34 13.005 -13.354 0.790 1.00 0.00 O ATOM 538 CB SER A 34 15.990 -13.613 1.533 1.00 0.00 C ATOM 539 OG SER A 34 17.359 -13.237 1.457 1.00 0.00 O ATOM 0 H SER A 34 16.370 -11.274 -0.657 1.00 0.00 H new ATOM 0 HA SER A 34 15.296 -13.275 -0.497 1.00 0.00 H new ATOM 0 HB2 SER A 34 15.578 -13.420 2.524 1.00 0.00 H new ATOM 0 HB3 SER A 34 15.857 -14.677 1.334 1.00 0.00 H new ATOM 0 HG SER A 34 17.625 -12.800 2.293 1.00 0.00 H new ATOM 545 N VAL A 35 13.588 -11.263 1.270 1.00 0.00 N ATOM 546 CA VAL A 35 12.219 -10.869 1.692 1.00 0.00 C ATOM 547 C VAL A 35 11.557 -11.880 2.625 1.00 0.00 C ATOM 548 O VAL A 35 10.799 -12.725 2.190 1.00 0.00 O ATOM 549 CB VAL A 35 11.364 -10.724 0.426 1.00 0.00 C ATOM 550 CG1 VAL A 35 9.898 -10.357 0.811 1.00 0.00 C ATOM 551 CG2 VAL A 35 11.970 -9.613 -0.439 1.00 0.00 C ATOM 0 H VAL A 35 14.283 -10.518 1.327 1.00 0.00 H new ATOM 0 HA VAL A 35 12.297 -9.936 2.250 1.00 0.00 H new ATOM 0 HB VAL A 35 11.350 -11.664 -0.125 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.299 -10.256 -0.094 1.00 0.00 H new ATOM 0 HG12 VAL A 35 9.479 -11.144 1.438 1.00 0.00 H new ATOM 0 HG13 VAL A 35 9.891 -9.414 1.358 1.00 0.00 H new ATOM 0 HG21 VAL A 35 11.377 -9.493 -1.345 1.00 0.00 H new ATOM 0 HG22 VAL A 35 11.972 -8.677 0.120 1.00 0.00 H new ATOM 0 HG23 VAL A 35 12.993 -9.878 -0.707 1.00 0.00 H new ATOM 561 N ASN A 36 11.850 -11.763 3.895 1.00 0.00 N ATOM 562 CA ASN A 36 11.252 -12.698 4.886 1.00 0.00 C ATOM 563 C ASN A 36 9.878 -12.177 5.294 1.00 0.00 C ATOM 564 O ASN A 36 9.266 -12.666 6.224 1.00 0.00 O ATOM 565 CB ASN A 36 12.159 -12.723 6.127 1.00 0.00 C ATOM 566 CG ASN A 36 13.399 -13.567 5.828 1.00 0.00 C ATOM 567 OD1 ASN A 36 13.524 -14.688 6.280 1.00 0.00 O ATOM 568 ND2 ASN A 36 14.340 -13.066 5.076 1.00 0.00 N ATOM 0 H ASN A 36 12.477 -11.060 4.285 1.00 0.00 H new ATOM 0 HA ASN A 36 11.157 -13.696 4.458 1.00 0.00 H new ATOM 0 HB2 ASN A 36 12.452 -11.709 6.398 1.00 0.00 H new ATOM 0 HB3 ASN A 36 11.619 -13.138 6.978 1.00 0.00 H new ATOM 0 HD21 ASN A 36 15.175 -13.615 4.870 1.00 0.00 H new ATOM 0 HD22 ASN A 36 14.241 -12.126 4.694 1.00 0.00 H new ATOM 575 N PHE A 37 9.428 -11.185 4.571 1.00 0.00 N ATOM 576 CA PHE A 37 8.104 -10.582 4.864 1.00 0.00 C ATOM 577 C PHE A 37 8.031 -10.172 6.335 1.00 0.00 C ATOM 578 O PHE A 37 6.963 -10.030 6.905 1.00 0.00 O ATOM 579 CB PHE A 37 6.977 -11.613 4.504 1.00 0.00 C ATOM 580 CG PHE A 37 5.974 -10.941 3.544 1.00 0.00 C ATOM 581 CD1 PHE A 37 5.453 -9.690 3.840 1.00 0.00 C ATOM 582 CD2 PHE A 37 5.627 -11.546 2.348 1.00 0.00 C ATOM 583 CE1 PHE A 37 4.609 -9.056 2.955 1.00 0.00 C ATOM 584 CE2 PHE A 37 4.780 -10.905 1.463 1.00 0.00 C ATOM 585 CZ PHE A 37 4.274 -9.660 1.768 1.00 0.00 C ATOM 0 H PHE A 37 9.928 -10.767 3.786 1.00 0.00 H new ATOM 0 HA PHE A 37 7.962 -9.686 4.260 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.410 -12.498 4.038 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.468 -11.946 5.408 1.00 0.00 H new ATOM 0 HD1 PHE A 37 5.711 -9.209 4.772 1.00 0.00 H new ATOM 0 HD2 PHE A 37 6.019 -12.522 2.105 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.210 -8.082 3.195 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.514 -11.381 0.531 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.615 -9.160 1.074 1.00 0.00 H new ATOM 595 N SER A 38 9.195 -9.991 6.902 1.00 0.00 N ATOM 596 CA SER A 38 9.315 -9.585 8.329 1.00 0.00 C ATOM 597 C SER A 38 10.485 -8.637 8.439 1.00 0.00 C ATOM 598 O SER A 38 10.864 -8.212 9.514 1.00 0.00 O ATOM 599 CB SER A 38 9.590 -10.834 9.185 1.00 0.00 C ATOM 600 OG SER A 38 9.413 -10.386 10.521 1.00 0.00 O ATOM 0 H SER A 38 10.087 -10.111 6.422 1.00 0.00 H new ATOM 0 HA SER A 38 8.399 -9.106 8.675 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.901 -11.643 8.942 1.00 0.00 H new ATOM 0 HB3 SER A 38 10.599 -11.214 9.023 1.00 0.00 H new ATOM 0 HG SER A 38 9.920 -9.558 10.658 1.00 0.00 H new ATOM 606 N GLU A 39 11.038 -8.333 7.280 1.00 0.00 N ATOM 607 CA GLU A 39 12.205 -7.412 7.190 1.00 0.00 C ATOM 608 C GLU A 39 12.090 -6.574 5.923 1.00 0.00 C ATOM 609 O GLU A 39 12.768 -5.579 5.766 1.00 0.00 O ATOM 610 CB GLU A 39 13.485 -8.258 7.100 1.00 0.00 C ATOM 611 CG GLU A 39 13.779 -8.882 8.468 1.00 0.00 C ATOM 612 CD GLU A 39 14.990 -9.810 8.349 1.00 0.00 C ATOM 613 OE1 GLU A 39 14.813 -10.854 7.746 1.00 0.00 O ATOM 614 OE2 GLU A 39 16.022 -9.422 8.870 1.00 0.00 O ATOM 0 H GLU A 39 10.717 -8.696 6.383 1.00 0.00 H new ATOM 0 HA GLU A 39 12.233 -6.761 8.064 1.00 0.00 H new ATOM 0 HB2 GLU A 39 13.366 -9.039 6.349 1.00 0.00 H new ATOM 0 HB3 GLU A 39 14.323 -7.637 6.783 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.975 -8.101 9.203 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.912 -9.440 8.820 1.00 0.00 H new ATOM 621 N PHE A 40 11.226 -7.005 5.040 1.00 0.00 N ATOM 622 CA PHE A 40 11.031 -6.271 3.775 1.00 0.00 C ATOM 623 C PHE A 40 10.185 -5.028 4.015 1.00 0.00 C ATOM 624 O PHE A 40 10.529 -3.959 3.586 1.00 0.00 O ATOM 625 CB PHE A 40 10.323 -7.201 2.779 1.00 0.00 C ATOM 626 CG PHE A 40 9.908 -6.406 1.539 1.00 0.00 C ATOM 627 CD1 PHE A 40 10.858 -5.731 0.793 1.00 0.00 C ATOM 628 CD2 PHE A 40 8.581 -6.339 1.158 1.00 0.00 C ATOM 629 CE1 PHE A 40 10.485 -5.001 -0.308 1.00 0.00 C ATOM 630 CE2 PHE A 40 8.211 -5.608 0.055 1.00 0.00 C ATOM 631 CZ PHE A 40 9.162 -4.936 -0.678 1.00 0.00 C ATOM 0 H PHE A 40 10.649 -7.839 5.150 1.00 0.00 H new ATOM 0 HA PHE A 40 11.996 -5.958 3.375 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.986 -8.018 2.494 1.00 0.00 H new ATOM 0 HB3 PHE A 40 9.446 -7.650 3.246 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.898 -5.779 1.079 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.831 -6.864 1.731 1.00 0.00 H new ATOM 0 HE1 PHE A 40 11.232 -4.476 -0.885 1.00 0.00 H new ATOM 0 HE2 PHE A 40 7.172 -5.561 -0.237 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.870 -4.358 -1.543 1.00 0.00 H new ATOM 641 N SER A 41 9.059 -5.206 4.647 1.00 0.00 N ATOM 642 CA SER A 41 8.192 -4.038 4.920 1.00 0.00 C ATOM 643 C SER A 41 8.997 -2.979 5.656 1.00 0.00 C ATOM 644 O SER A 41 8.604 -1.843 5.734 1.00 0.00 O ATOM 645 CB SER A 41 7.019 -4.489 5.806 1.00 0.00 C ATOM 646 OG SER A 41 6.304 -5.413 4.997 1.00 0.00 O ATOM 0 H SER A 41 8.708 -6.103 4.982 1.00 0.00 H new ATOM 0 HA SER A 41 7.815 -3.626 3.984 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.372 -4.955 6.726 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.392 -3.646 6.096 1.00 0.00 H new ATOM 0 HG SER A 41 5.531 -5.754 5.494 1.00 0.00 H new ATOM 652 N LYS A 42 10.112 -3.380 6.202 1.00 0.00 N ATOM 653 CA LYS A 42 10.935 -2.402 6.922 1.00 0.00 C ATOM 654 C LYS A 42 11.473 -1.405 5.911 1.00 0.00 C ATOM 655 O LYS A 42 11.595 -0.228 6.183 1.00 0.00 O ATOM 656 CB LYS A 42 12.118 -3.140 7.606 1.00 0.00 C ATOM 657 CG LYS A 42 12.699 -2.264 8.771 1.00 0.00 C ATOM 658 CD LYS A 42 12.198 -2.780 10.133 1.00 0.00 C ATOM 659 CE LYS A 42 10.694 -2.523 10.255 1.00 0.00 C ATOM 660 NZ LYS A 42 10.241 -2.758 11.654 1.00 0.00 N ATOM 0 H LYS A 42 10.475 -4.333 6.175 1.00 0.00 H new ATOM 0 HA LYS A 42 10.346 -1.887 7.682 1.00 0.00 H new ATOM 0 HB2 LYS A 42 11.781 -4.100 7.996 1.00 0.00 H new ATOM 0 HB3 LYS A 42 12.898 -3.349 6.874 1.00 0.00 H new ATOM 0 HG2 LYS A 42 13.788 -2.288 8.744 1.00 0.00 H new ATOM 0 HG3 LYS A 42 12.400 -1.224 8.637 1.00 0.00 H new ATOM 0 HD2 LYS A 42 12.404 -3.846 10.228 1.00 0.00 H new ATOM 0 HD3 LYS A 42 12.730 -2.279 10.942 1.00 0.00 H new ATOM 0 HE2 LYS A 42 10.468 -1.498 9.960 1.00 0.00 H new ATOM 0 HE3 LYS A 42 10.150 -3.178 9.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 9.219 -2.580 11.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 10.440 -3.743 11.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 10.748 -2.115 12.296 1.00 0.00 H new ATOM 674 N LYS A 43 11.790 -1.917 4.744 1.00 0.00 N ATOM 675 CA LYS A 43 12.320 -1.051 3.678 1.00 0.00 C ATOM 676 C LYS A 43 11.185 -0.262 3.037 1.00 0.00 C ATOM 677 O LYS A 43 11.288 0.934 2.866 1.00 0.00 O ATOM 678 CB LYS A 43 13.001 -1.937 2.591 1.00 0.00 C ATOM 679 CG LYS A 43 14.465 -2.179 2.968 1.00 0.00 C ATOM 680 CD LYS A 43 14.529 -2.829 4.354 1.00 0.00 C ATOM 681 CE LYS A 43 15.936 -3.391 4.585 1.00 0.00 C ATOM 682 NZ LYS A 43 16.154 -3.673 6.031 1.00 0.00 N ATOM 0 H LYS A 43 11.699 -2.902 4.497 1.00 0.00 H new ATOM 0 HA LYS A 43 13.045 -0.358 4.105 1.00 0.00 H new ATOM 0 HB2 LYS A 43 12.476 -2.888 2.502 1.00 0.00 H new ATOM 0 HB3 LYS A 43 12.942 -1.447 1.619 1.00 0.00 H new ATOM 0 HG2 LYS A 43 14.941 -2.823 2.229 1.00 0.00 H new ATOM 0 HG3 LYS A 43 15.013 -1.237 2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 43 14.287 -2.096 5.124 1.00 0.00 H new ATOM 0 HD3 LYS A 43 13.790 -3.626 4.429 1.00 0.00 H new ATOM 0 HE2 LYS A 43 16.068 -4.305 4.006 1.00 0.00 H new ATOM 0 HE3 LYS A 43 16.681 -2.679 4.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 17.112 -4.053 6.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 16.048 -2.794 6.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 15.454 -4.369 6.358 1.00 0.00 H new ATOM 696 N CYS A 44 10.108 -0.947 2.693 1.00 0.00 N ATOM 697 CA CYS A 44 8.990 -0.232 2.073 1.00 0.00 C ATOM 698 C CYS A 44 8.507 0.867 3.001 1.00 0.00 C ATOM 699 O CYS A 44 8.148 1.944 2.568 1.00 0.00 O ATOM 700 CB CYS A 44 7.873 -1.250 1.811 1.00 0.00 C ATOM 701 SG CYS A 44 8.392 -2.897 1.293 1.00 0.00 S ATOM 0 H CYS A 44 9.978 -1.951 2.821 1.00 0.00 H new ATOM 0 HA CYS A 44 9.297 0.232 1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 44 7.281 -1.349 2.721 1.00 0.00 H new ATOM 0 HB3 CYS A 44 7.213 -0.843 1.045 1.00 0.00 H new ATOM 0 HG CYS A 44 8.625 -2.896 0.014 1.00 0.00 H new ATOM 707 N SER A 45 8.508 0.566 4.265 1.00 0.00 N ATOM 708 CA SER A 45 8.058 1.575 5.255 1.00 0.00 C ATOM 709 C SER A 45 8.924 2.819 5.139 1.00 0.00 C ATOM 710 O SER A 45 8.427 3.926 5.075 1.00 0.00 O ATOM 711 CB SER A 45 8.224 0.989 6.674 1.00 0.00 C ATOM 712 OG SER A 45 8.148 2.121 7.531 1.00 0.00 O ATOM 0 H SER A 45 8.799 -0.331 4.654 1.00 0.00 H new ATOM 0 HA SER A 45 7.015 1.832 5.069 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.441 0.265 6.900 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.177 0.471 6.782 1.00 0.00 H new ATOM 0 HG SER A 45 9.053 2.432 7.743 1.00 0.00 H new ATOM 718 N GLU A 46 10.216 2.607 5.112 1.00 0.00 N ATOM 719 CA GLU A 46 11.145 3.756 4.999 1.00 0.00 C ATOM 720 C GLU A 46 11.041 4.371 3.608 1.00 0.00 C ATOM 721 O GLU A 46 11.616 5.412 3.349 1.00 0.00 O ATOM 722 CB GLU A 46 12.600 3.240 5.230 1.00 0.00 C ATOM 723 CG GLU A 46 12.959 3.334 6.723 1.00 0.00 C ATOM 724 CD GLU A 46 12.133 2.322 7.515 1.00 0.00 C ATOM 725 OE1 GLU A 46 10.935 2.538 7.587 1.00 0.00 O ATOM 726 OE2 GLU A 46 12.745 1.389 8.007 1.00 0.00 O ATOM 0 H GLU A 46 10.659 1.690 5.163 1.00 0.00 H new ATOM 0 HA GLU A 46 10.890 4.513 5.741 1.00 0.00 H new ATOM 0 HB2 GLU A 46 12.687 2.208 4.891 1.00 0.00 H new ATOM 0 HB3 GLU A 46 13.302 3.830 4.641 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.022 3.140 6.864 1.00 0.00 H new ATOM 0 HG3 GLU A 46 12.767 4.342 7.091 1.00 0.00 H new ATOM 733 N ARG A 47 10.300 3.693 2.740 1.00 0.00 N ATOM 734 CA ARG A 47 10.108 4.171 1.337 1.00 0.00 C ATOM 735 C ARG A 47 8.710 4.767 1.151 1.00 0.00 C ATOM 736 O ARG A 47 8.448 5.423 0.166 1.00 0.00 O ATOM 737 CB ARG A 47 10.264 2.951 0.395 1.00 0.00 C ATOM 738 CG ARG A 47 10.643 3.431 -1.003 1.00 0.00 C ATOM 739 CD ARG A 47 10.798 2.223 -1.924 1.00 0.00 C ATOM 740 NE ARG A 47 10.990 2.719 -3.315 1.00 0.00 N ATOM 741 CZ ARG A 47 10.723 1.941 -4.332 1.00 0.00 C ATOM 742 NH1 ARG A 47 10.286 0.729 -4.111 1.00 0.00 N ATOM 743 NH2 ARG A 47 10.905 2.404 -5.538 1.00 0.00 N ATOM 0 H ARG A 47 9.820 2.820 2.959 1.00 0.00 H new ATOM 0 HA ARG A 47 10.844 4.943 1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.030 2.277 0.779 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.332 2.386 0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 47 9.877 4.102 -1.390 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.574 3.997 -0.966 1.00 0.00 H new ATOM 0 HD2 ARG A 47 11.650 1.617 -1.616 1.00 0.00 H new ATOM 0 HD3 ARG A 47 9.916 1.585 -1.866 1.00 0.00 H new ATOM 0 HE ARG A 47 11.330 3.667 -3.475 1.00 0.00 H new ATOM 0 HH11 ARG A 47 10.157 0.400 -3.154 1.00 0.00 H new ATOM 0 HH12 ARG A 47 10.074 0.112 -4.895 1.00 0.00 H new ATOM 0 HH21 ARG A 47 11.249 3.355 -5.673 1.00 0.00 H new ATOM 0 HH22 ARG A 47 10.703 1.815 -6.346 1.00 0.00 H new ATOM 757 N TRP A 48 7.844 4.509 2.115 1.00 0.00 N ATOM 758 CA TRP A 48 6.431 5.031 2.062 1.00 0.00 C ATOM 759 C TRP A 48 6.253 6.237 2.985 1.00 0.00 C ATOM 760 O TRP A 48 5.894 7.315 2.549 1.00 0.00 O ATOM 761 CB TRP A 48 5.533 3.868 2.537 1.00 0.00 C ATOM 762 CG TRP A 48 4.187 4.366 3.083 1.00 0.00 C ATOM 763 CD1 TRP A 48 3.952 4.544 4.360 1.00 0.00 C ATOM 764 CD2 TRP A 48 3.090 4.507 2.375 1.00 0.00 C ATOM 765 NE1 TRP A 48 2.631 4.785 4.415 1.00 0.00 N ATOM 766 CE2 TRP A 48 2.008 4.777 3.189 1.00 0.00 C ATOM 767 CE3 TRP A 48 2.916 4.431 1.015 1.00 0.00 C ATOM 768 CZ2 TRP A 48 0.753 4.950 2.649 1.00 0.00 C ATOM 769 CZ3 TRP A 48 1.653 4.614 0.468 1.00 0.00 C ATOM 770 CH2 TRP A 48 0.574 4.871 1.292 1.00 0.00 C ATOM 0 H TRP A 48 8.059 3.954 2.943 1.00 0.00 H new ATOM 0 HA TRP A 48 6.176 5.362 1.055 1.00 0.00 H new ATOM 0 HB2 TRP A 48 5.357 3.184 1.707 1.00 0.00 H new ATOM 0 HB3 TRP A 48 6.051 3.303 3.311 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.656 4.506 5.178 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.134 4.959 5.289 1.00 0.00 H new ATOM 0 HE3 TRP A 48 3.760 4.229 0.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -0.090 5.148 3.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.514 4.555 -0.601 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -0.409 5.010 0.868 1.00 0.00 H new ATOM 781 N LYS A 49 6.487 6.009 4.243 1.00 0.00 N ATOM 782 CA LYS A 49 6.349 7.111 5.256 1.00 0.00 C ATOM 783 C LYS A 49 7.079 8.381 4.806 1.00 0.00 C ATOM 784 O LYS A 49 6.859 9.451 5.339 1.00 0.00 O ATOM 785 CB LYS A 49 7.017 6.651 6.575 1.00 0.00 C ATOM 786 CG LYS A 49 6.279 5.439 7.157 1.00 0.00 C ATOM 787 CD LYS A 49 6.753 5.222 8.605 1.00 0.00 C ATOM 788 CE LYS A 49 5.978 4.057 9.245 1.00 0.00 C ATOM 789 NZ LYS A 49 6.781 3.448 10.347 1.00 0.00 N ATOM 0 H LYS A 49 6.770 5.106 4.625 1.00 0.00 H new ATOM 0 HA LYS A 49 5.287 7.325 5.379 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.060 6.395 6.391 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.012 7.468 7.296 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.202 5.605 7.133 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.478 4.551 6.557 1.00 0.00 H new ATOM 0 HD2 LYS A 49 7.822 5.009 8.618 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.602 6.132 9.186 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.025 4.415 9.634 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.751 3.303 8.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.248 2.663 10.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.680 3.090 9.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 6.976 4.167 11.073 1.00 0.00 H new ATOM 803 N THR A 50 7.927 8.222 3.827 1.00 0.00 N ATOM 804 CA THR A 50 8.708 9.370 3.292 1.00 0.00 C ATOM 805 C THR A 50 7.975 10.131 2.186 1.00 0.00 C ATOM 806 O THR A 50 8.087 11.338 2.085 1.00 0.00 O ATOM 807 CB THR A 50 10.001 8.780 2.716 1.00 0.00 C ATOM 808 OG1 THR A 50 10.433 9.664 1.695 1.00 0.00 O ATOM 809 CG2 THR A 50 9.688 7.465 1.992 1.00 0.00 C ATOM 0 H THR A 50 8.114 7.330 3.369 1.00 0.00 H new ATOM 0 HA THR A 50 8.883 10.086 4.095 1.00 0.00 H new ATOM 0 HB THR A 50 10.728 8.633 3.515 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.262 9.325 1.298 1.00 0.00 H new ATOM 0 HG21 THR A 50 10.608 7.047 1.583 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.249 6.758 2.696 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.984 7.654 1.182 1.00 0.00 H new ATOM 817 N MET A 51 7.261 9.418 1.376 1.00 0.00 N ATOM 818 CA MET A 51 6.522 10.081 0.272 1.00 0.00 C ATOM 819 C MET A 51 5.600 11.172 0.783 1.00 0.00 C ATOM 820 O MET A 51 5.414 11.328 1.975 1.00 0.00 O ATOM 821 CB MET A 51 5.669 9.029 -0.452 1.00 0.00 C ATOM 822 CG MET A 51 6.568 7.909 -0.978 1.00 0.00 C ATOM 823 SD MET A 51 5.879 6.819 -2.253 1.00 0.00 S ATOM 824 CE MET A 51 4.347 6.390 -1.389 1.00 0.00 C ATOM 0 H MET A 51 7.154 8.405 1.427 1.00 0.00 H new ATOM 0 HA MET A 51 7.253 10.534 -0.397 1.00 0.00 H new ATOM 0 HB2 MET A 51 4.923 8.620 0.230 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.127 9.491 -1.277 1.00 0.00 H new ATOM 0 HG2 MET A 51 7.475 8.364 -1.377 1.00 0.00 H new ATOM 0 HG3 MET A 51 6.867 7.291 -0.131 1.00 0.00 H new ATOM 0 HE1 MET A 51 3.889 5.524 -1.868 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.570 6.153 -0.349 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.658 7.234 -1.429 1.00 0.00 H new ATOM 834 N SER A 52 5.030 11.909 -0.151 1.00 0.00 N ATOM 835 CA SER A 52 4.102 13.012 0.217 1.00 0.00 C ATOM 836 C SER A 52 2.684 12.490 0.203 1.00 0.00 C ATOM 837 O SER A 52 2.391 11.537 -0.493 1.00 0.00 O ATOM 838 CB SER A 52 4.226 14.121 -0.841 1.00 0.00 C ATOM 839 OG SER A 52 5.574 14.558 -0.728 1.00 0.00 O ATOM 0 H SER A 52 5.175 11.785 -1.153 1.00 0.00 H new ATOM 0 HA SER A 52 4.347 13.395 1.207 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.012 13.744 -1.841 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.526 14.934 -0.650 1.00 0.00 H new ATOM 0 HG SER A 52 5.742 15.273 -1.377 1.00 0.00 H new ATOM 845 N ALA A 53 1.825 13.097 0.973 1.00 0.00 N ATOM 846 CA ALA A 53 0.433 12.621 0.989 1.00 0.00 C ATOM 847 C ALA A 53 -0.138 12.612 -0.416 1.00 0.00 C ATOM 848 O ALA A 53 -1.180 12.039 -0.665 1.00 0.00 O ATOM 849 CB ALA A 53 -0.397 13.548 1.860 1.00 0.00 C ATOM 0 H ALA A 53 2.031 13.890 1.580 1.00 0.00 H new ATOM 0 HA ALA A 53 0.408 11.606 1.387 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -1.431 13.202 1.877 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.002 13.549 2.874 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -0.359 14.559 1.454 1.00 0.00 H new ATOM 855 N LYS A 54 0.562 13.254 -1.315 1.00 0.00 N ATOM 856 CA LYS A 54 0.082 13.293 -2.709 1.00 0.00 C ATOM 857 C LYS A 54 0.221 11.913 -3.325 1.00 0.00 C ATOM 858 O LYS A 54 -0.741 11.340 -3.815 1.00 0.00 O ATOM 859 CB LYS A 54 0.952 14.284 -3.500 1.00 0.00 C ATOM 860 CG LYS A 54 0.561 15.712 -3.120 1.00 0.00 C ATOM 861 CD LYS A 54 1.562 16.694 -3.747 1.00 0.00 C ATOM 862 CE LYS A 54 1.556 16.533 -5.277 1.00 0.00 C ATOM 863 NZ LYS A 54 2.027 17.785 -5.934 1.00 0.00 N ATOM 0 H LYS A 54 1.437 13.746 -1.137 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.963 13.603 -2.735 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.007 14.113 -3.284 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.817 14.130 -4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.448 15.930 -3.469 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.554 15.824 -2.036 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.300 17.717 -3.478 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.562 16.508 -3.356 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.199 15.701 -5.564 1.00 0.00 H new ATOM 0 HE3 LYS A 54 0.550 16.292 -5.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.017 17.660 -6.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.398 18.571 -5.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.995 17.999 -5.620 1.00 0.00 H new ATOM 877 N GLU A 55 1.420 11.387 -3.283 1.00 0.00 N ATOM 878 CA GLU A 55 1.625 10.051 -3.859 1.00 0.00 C ATOM 879 C GLU A 55 0.890 9.023 -3.023 1.00 0.00 C ATOM 880 O GLU A 55 0.245 8.131 -3.548 1.00 0.00 O ATOM 881 CB GLU A 55 3.125 9.735 -3.843 1.00 0.00 C ATOM 882 CG GLU A 55 3.886 10.843 -4.586 1.00 0.00 C ATOM 883 CD GLU A 55 5.285 10.341 -4.959 1.00 0.00 C ATOM 884 OE1 GLU A 55 6.147 10.450 -4.104 1.00 0.00 O ATOM 885 OE2 GLU A 55 5.411 9.874 -6.080 1.00 0.00 O ATOM 0 H GLU A 55 2.246 11.828 -2.878 1.00 0.00 H new ATOM 0 HA GLU A 55 1.246 10.025 -4.881 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.481 9.659 -2.816 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.310 8.771 -4.316 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.341 11.134 -5.484 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.962 11.731 -3.958 1.00 0.00 H new ATOM 892 N LYS A 56 0.973 9.173 -1.724 1.00 0.00 N ATOM 893 CA LYS A 56 0.280 8.211 -0.862 1.00 0.00 C ATOM 894 C LYS A 56 -1.207 8.434 -1.018 1.00 0.00 C ATOM 895 O LYS A 56 -2.018 7.688 -0.508 1.00 0.00 O ATOM 896 CB LYS A 56 0.692 8.450 0.606 1.00 0.00 C ATOM 897 CG LYS A 56 2.241 8.464 0.710 1.00 0.00 C ATOM 898 CD LYS A 56 2.697 9.065 2.081 1.00 0.00 C ATOM 899 CE LYS A 56 2.858 7.956 3.143 1.00 0.00 C ATOM 900 NZ LYS A 56 1.532 7.564 3.697 1.00 0.00 N ATOM 0 H LYS A 56 1.486 9.913 -1.244 1.00 0.00 H new ATOM 0 HA LYS A 56 0.540 7.189 -1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.284 9.397 0.960 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.281 7.667 1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.627 7.450 0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.660 9.051 -0.108 1.00 0.00 H new ATOM 0 HD2 LYS A 56 3.642 9.593 1.955 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.966 9.798 2.423 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.344 7.087 2.699 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.505 8.306 3.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.526 7.720 4.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.787 8.140 3.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.356 6.558 3.498 1.00 0.00 H new ATOM 914 N GLY A 57 -1.527 9.486 -1.739 1.00 0.00 N ATOM 915 CA GLY A 57 -2.952 9.830 -1.981 1.00 0.00 C ATOM 916 C GLY A 57 -3.558 8.848 -2.985 1.00 0.00 C ATOM 917 O GLY A 57 -4.665 8.379 -2.813 1.00 0.00 O ATOM 0 H GLY A 57 -0.853 10.119 -2.169 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.508 9.796 -1.044 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.030 10.848 -2.362 1.00 0.00 H new ATOM 921 N LYS A 58 -2.818 8.569 -4.027 1.00 0.00 N ATOM 922 CA LYS A 58 -3.323 7.627 -5.045 1.00 0.00 C ATOM 923 C LYS A 58 -3.369 6.211 -4.442 1.00 0.00 C ATOM 924 O LYS A 58 -4.161 5.375 -4.844 1.00 0.00 O ATOM 925 CB LYS A 58 -2.357 7.742 -6.286 1.00 0.00 C ATOM 926 CG LYS A 58 -2.035 6.371 -6.940 1.00 0.00 C ATOM 927 CD LYS A 58 -0.844 5.703 -6.208 1.00 0.00 C ATOM 928 CE LYS A 58 0.480 6.219 -6.799 1.00 0.00 C ATOM 929 NZ LYS A 58 0.575 5.880 -8.246 1.00 0.00 N ATOM 0 H LYS A 58 -1.892 8.955 -4.208 1.00 0.00 H new ATOM 0 HA LYS A 58 -4.339 7.856 -5.368 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -2.810 8.395 -7.032 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.427 8.215 -5.971 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -2.910 5.723 -6.895 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.794 6.509 -7.994 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.889 5.925 -5.142 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -0.902 4.619 -6.311 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.547 7.299 -6.668 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.320 5.780 -6.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.571 5.719 -8.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.025 5.018 -8.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.195 6.665 -8.812 1.00 0.00 H new ATOM 943 N PHE A 59 -2.556 6.004 -3.446 1.00 0.00 N ATOM 944 CA PHE A 59 -2.523 4.669 -2.788 1.00 0.00 C ATOM 945 C PHE A 59 -3.673 4.603 -1.817 1.00 0.00 C ATOM 946 O PHE A 59 -4.144 3.544 -1.458 1.00 0.00 O ATOM 947 CB PHE A 59 -1.191 4.515 -2.013 1.00 0.00 C ATOM 948 CG PHE A 59 -0.100 4.006 -2.963 1.00 0.00 C ATOM 949 CD1 PHE A 59 -0.155 2.720 -3.462 1.00 0.00 C ATOM 950 CD2 PHE A 59 0.951 4.824 -3.337 1.00 0.00 C ATOM 951 CE1 PHE A 59 0.822 2.262 -4.317 1.00 0.00 C ATOM 952 CE2 PHE A 59 1.924 4.365 -4.190 1.00 0.00 C ATOM 953 CZ PHE A 59 1.862 3.083 -4.681 1.00 0.00 C ATOM 0 H PHE A 59 -1.915 6.698 -3.060 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.602 3.874 -3.530 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -0.896 5.472 -1.583 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.319 3.819 -1.184 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -0.969 2.069 -3.180 1.00 0.00 H new ATOM 0 HD2 PHE A 59 1.007 5.833 -2.955 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.771 1.255 -4.703 1.00 0.00 H new ATOM 0 HE2 PHE A 59 2.740 5.013 -4.476 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.628 2.722 -5.351 1.00 0.00 H new ATOM 963 N GLU A 60 -4.100 5.765 -1.412 1.00 0.00 N ATOM 964 CA GLU A 60 -5.217 5.843 -0.467 1.00 0.00 C ATOM 965 C GLU A 60 -6.477 5.530 -1.235 1.00 0.00 C ATOM 966 O GLU A 60 -7.479 5.139 -0.675 1.00 0.00 O ATOM 967 CB GLU A 60 -5.273 7.304 0.095 1.00 0.00 C ATOM 968 CG GLU A 60 -5.045 7.305 1.618 1.00 0.00 C ATOM 969 CD GLU A 60 -6.306 6.799 2.329 1.00 0.00 C ATOM 970 OE1 GLU A 60 -7.346 7.385 2.078 1.00 0.00 O ATOM 971 OE2 GLU A 60 -6.157 5.856 3.089 1.00 0.00 O ATOM 0 H GLU A 60 -3.713 6.663 -1.704 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.104 5.143 0.361 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -4.515 7.917 -0.393 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.240 7.751 -0.134 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -4.195 6.670 1.869 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.803 8.312 1.959 1.00 0.00 H new ATOM 978 N ASP A 61 -6.386 5.715 -2.523 1.00 0.00 N ATOM 979 CA ASP A 61 -7.555 5.442 -3.384 1.00 0.00 C ATOM 980 C ASP A 61 -7.702 3.946 -3.583 1.00 0.00 C ATOM 981 O ASP A 61 -8.797 3.434 -3.684 1.00 0.00 O ATOM 982 CB ASP A 61 -7.324 6.122 -4.741 1.00 0.00 C ATOM 983 CG ASP A 61 -8.651 6.205 -5.500 1.00 0.00 C ATOM 984 OD1 ASP A 61 -9.510 6.921 -5.013 1.00 0.00 O ATOM 985 OD2 ASP A 61 -8.733 5.543 -6.524 1.00 0.00 O ATOM 0 H ASP A 61 -5.552 6.043 -3.010 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.463 5.828 -2.920 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.913 7.121 -4.594 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.594 5.559 -5.323 1.00 0.00 H new ATOM 990 N MET A 62 -6.593 3.265 -3.665 1.00 0.00 N ATOM 991 CA MET A 62 -6.669 1.811 -3.852 1.00 0.00 C ATOM 992 C MET A 62 -7.177 1.176 -2.577 1.00 0.00 C ATOM 993 O MET A 62 -8.091 0.377 -2.602 1.00 0.00 O ATOM 994 CB MET A 62 -5.260 1.273 -4.180 1.00 0.00 C ATOM 995 CG MET A 62 -4.837 1.737 -5.596 1.00 0.00 C ATOM 996 SD MET A 62 -3.565 0.766 -6.445 1.00 0.00 S ATOM 997 CE MET A 62 -2.229 1.063 -5.267 1.00 0.00 C ATOM 0 H MET A 62 -5.653 3.657 -3.610 1.00 0.00 H new ATOM 0 HA MET A 62 -7.348 1.571 -4.670 1.00 0.00 H new ATOM 0 HB2 MET A 62 -4.543 1.631 -3.441 1.00 0.00 H new ATOM 0 HB3 MET A 62 -5.255 0.184 -4.128 1.00 0.00 H new ATOM 0 HG2 MET A 62 -5.727 1.751 -6.226 1.00 0.00 H new ATOM 0 HG3 MET A 62 -4.483 2.765 -5.522 1.00 0.00 H new ATOM 0 HE1 MET A 62 -1.343 1.408 -5.801 1.00 0.00 H new ATOM 0 HE2 MET A 62 -2.539 1.823 -4.549 1.00 0.00 H new ATOM 0 HE3 MET A 62 -1.997 0.138 -4.739 1.00 0.00 H new ATOM 1007 N ALA A 63 -6.575 1.534 -1.478 1.00 0.00 N ATOM 1008 CA ALA A 63 -7.029 0.955 -0.200 1.00 0.00 C ATOM 1009 C ALA A 63 -8.497 1.308 0.012 1.00 0.00 C ATOM 1010 O ALA A 63 -9.216 0.606 0.696 1.00 0.00 O ATOM 1011 CB ALA A 63 -6.185 1.551 0.946 1.00 0.00 C ATOM 0 H ALA A 63 -5.800 2.194 -1.416 1.00 0.00 H new ATOM 0 HA ALA A 63 -6.913 -0.129 -0.216 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -6.513 1.129 1.896 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -5.134 1.312 0.786 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -6.312 2.633 0.966 1.00 0.00 H new ATOM 1017 N LYS A 64 -8.916 2.404 -0.593 1.00 0.00 N ATOM 1018 CA LYS A 64 -10.326 2.828 -0.448 1.00 0.00 C ATOM 1019 C LYS A 64 -11.213 1.998 -1.367 1.00 0.00 C ATOM 1020 O LYS A 64 -12.395 1.853 -1.131 1.00 0.00 O ATOM 1021 CB LYS A 64 -10.445 4.315 -0.829 1.00 0.00 C ATOM 1022 CG LYS A 64 -11.918 4.721 -0.830 1.00 0.00 C ATOM 1023 CD LYS A 64 -12.017 6.246 -0.863 1.00 0.00 C ATOM 1024 CE LYS A 64 -13.485 6.652 -0.980 1.00 0.00 C ATOM 1025 NZ LYS A 64 -14.186 6.437 0.316 1.00 0.00 N ATOM 0 H LYS A 64 -8.336 3.009 -1.174 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.645 2.682 0.584 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -9.887 4.929 -0.122 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.008 4.486 -1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.425 4.293 -1.694 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.416 4.331 0.058 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.581 6.670 0.041 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -11.450 6.641 -1.706 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.557 7.700 -1.271 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.969 6.070 -1.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.149 6.826 0.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -14.236 5.418 0.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -13.664 6.917 1.077 1.00 0.00 H new ATOM 1039 N ALA A 65 -10.627 1.473 -2.416 1.00 0.00 N ATOM 1040 CA ALA A 65 -11.421 0.657 -3.344 1.00 0.00 C ATOM 1041 C ALA A 65 -11.705 -0.666 -2.695 1.00 0.00 C ATOM 1042 O ALA A 65 -12.786 -1.208 -2.808 1.00 0.00 O ATOM 1043 CB ALA A 65 -10.618 0.431 -4.636 1.00 0.00 C ATOM 0 H ALA A 65 -9.642 1.581 -2.656 1.00 0.00 H new ATOM 0 HA ALA A 65 -12.356 1.163 -3.584 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -11.204 -0.174 -5.327 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -10.392 1.393 -5.097 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -9.688 -0.086 -4.400 1.00 0.00 H new ATOM 1049 N ASP A 66 -10.720 -1.161 -2.015 1.00 0.00 N ATOM 1050 CA ASP A 66 -10.892 -2.448 -1.334 1.00 0.00 C ATOM 1051 C ASP A 66 -11.811 -2.247 -0.150 1.00 0.00 C ATOM 1052 O ASP A 66 -12.593 -3.113 0.190 1.00 0.00 O ATOM 1053 CB ASP A 66 -9.516 -2.932 -0.838 1.00 0.00 C ATOM 1054 CG ASP A 66 -9.608 -4.409 -0.451 1.00 0.00 C ATOM 1055 OD1 ASP A 66 -10.295 -4.670 0.523 1.00 0.00 O ATOM 1056 OD2 ASP A 66 -8.984 -5.192 -1.149 1.00 0.00 O ATOM 0 H ASP A 66 -9.805 -0.725 -1.905 1.00 0.00 H new ATOM 0 HA ASP A 66 -11.319 -3.186 -2.013 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.767 -2.795 -1.618 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -9.197 -2.339 0.019 1.00 0.00 H new ATOM 1061 N LYS A 67 -11.693 -1.095 0.467 1.00 0.00 N ATOM 1062 CA LYS A 67 -12.550 -0.811 1.626 1.00 0.00 C ATOM 1063 C LYS A 67 -13.997 -0.949 1.213 1.00 0.00 C ATOM 1064 O LYS A 67 -14.836 -1.312 2.004 1.00 0.00 O ATOM 1065 CB LYS A 67 -12.289 0.631 2.108 1.00 0.00 C ATOM 1066 CG LYS A 67 -13.295 0.992 3.207 1.00 0.00 C ATOM 1067 CD LYS A 67 -12.868 2.299 3.881 1.00 0.00 C ATOM 1068 CE LYS A 67 -13.725 2.524 5.127 1.00 0.00 C ATOM 1069 NZ LYS A 67 -13.412 3.844 5.745 1.00 0.00 N ATOM 0 H LYS A 67 -11.041 -0.354 0.209 1.00 0.00 H new ATOM 0 HA LYS A 67 -12.329 -1.510 2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -11.271 0.720 2.488 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -12.380 1.327 1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -14.292 1.099 2.781 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -13.348 0.191 3.944 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -11.813 2.254 4.153 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -12.984 3.134 3.190 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -14.781 2.482 4.861 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -13.545 1.727 5.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -14.003 3.981 6.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -12.408 3.871 6.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -13.606 4.603 5.061 1.00 0.00 H new ATOM 1083 N ALA A 68 -14.272 -0.642 -0.033 1.00 0.00 N ATOM 1084 CA ALA A 68 -15.658 -0.760 -0.499 1.00 0.00 C ATOM 1085 C ALA A 68 -16.017 -2.220 -0.635 1.00 0.00 C ATOM 1086 O ALA A 68 -17.127 -2.620 -0.374 1.00 0.00 O ATOM 1087 CB ALA A 68 -15.784 -0.078 -1.871 1.00 0.00 C ATOM 0 H ALA A 68 -13.596 -0.321 -0.726 1.00 0.00 H new ATOM 0 HA ALA A 68 -16.330 -0.284 0.215 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -16.811 -0.161 -2.225 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -15.515 0.974 -1.780 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -15.115 -0.563 -2.581 1.00 0.00 H new ATOM 1093 N ARG A 69 -15.058 -2.991 -1.039 1.00 0.00 N ATOM 1094 CA ARG A 69 -15.307 -4.439 -1.202 1.00 0.00 C ATOM 1095 C ARG A 69 -15.356 -5.111 0.159 1.00 0.00 C ATOM 1096 O ARG A 69 -15.741 -6.260 0.273 1.00 0.00 O ATOM 1097 CB ARG A 69 -14.147 -5.055 -2.003 1.00 0.00 C ATOM 1098 CG ARG A 69 -14.100 -4.430 -3.406 1.00 0.00 C ATOM 1099 CD ARG A 69 -15.396 -4.766 -4.178 1.00 0.00 C ATOM 1100 NE ARG A 69 -16.362 -3.643 -4.004 1.00 0.00 N ATOM 1101 CZ ARG A 69 -17.513 -3.686 -4.618 1.00 0.00 C ATOM 1102 NH1 ARG A 69 -17.789 -4.713 -5.375 1.00 0.00 N ATOM 1103 NH2 ARG A 69 -18.353 -2.699 -4.455 1.00 0.00 N ATOM 0 H ARG A 69 -14.112 -2.681 -1.263 1.00 0.00 H new ATOM 0 HA ARG A 69 -16.255 -4.585 -1.719 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -13.203 -4.883 -1.486 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -14.277 -6.135 -2.079 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.983 -3.349 -3.328 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -13.234 -4.805 -3.952 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -15.178 -4.916 -5.235 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -15.827 -5.696 -3.806 1.00 0.00 H new ATOM 0 HE ARG A 69 -16.125 -2.848 -3.410 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -17.110 -5.467 -5.480 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -18.684 -4.762 -5.862 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -18.105 -1.912 -3.856 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -19.257 -2.716 -4.927 1.00 0.00 H new ATOM 1117 N TYR A 70 -14.964 -4.360 1.176 1.00 0.00 N ATOM 1118 CA TYR A 70 -14.961 -4.900 2.573 1.00 0.00 C ATOM 1119 C TYR A 70 -16.234 -4.535 3.340 1.00 0.00 C ATOM 1120 O TYR A 70 -16.880 -5.395 3.904 1.00 0.00 O ATOM 1121 CB TYR A 70 -13.756 -4.283 3.311 1.00 0.00 C ATOM 1122 CG TYR A 70 -13.772 -4.733 4.771 1.00 0.00 C ATOM 1123 CD1 TYR A 70 -14.569 -4.087 5.695 1.00 0.00 C ATOM 1124 CD2 TYR A 70 -13.007 -5.802 5.180 1.00 0.00 C ATOM 1125 CE1 TYR A 70 -14.600 -4.507 7.009 1.00 0.00 C ATOM 1126 CE2 TYR A 70 -13.038 -6.224 6.494 1.00 0.00 C ATOM 1127 CZ TYR A 70 -13.834 -5.579 7.418 1.00 0.00 C ATOM 1128 OH TYR A 70 -13.861 -5.998 8.733 1.00 0.00 O ATOM 0 H TYR A 70 -14.647 -3.394 1.090 1.00 0.00 H new ATOM 0 HA TYR A 70 -14.904 -5.987 2.522 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -12.826 -4.592 2.834 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -13.798 -3.195 3.253 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -15.173 -3.246 5.387 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -12.378 -6.314 4.467 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -15.228 -3.993 7.722 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -12.435 -7.065 6.801 1.00 0.00 H new ATOM 0 HH TYR A 70 -13.262 -6.766 8.844 1.00 0.00 H new