USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 452 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 41 THR OG1 : rot 92:sc= 0.00805 USER MOD Set 1.2: A 44 GLN : amide:sc= 0.113 X(o=0.12,f=0.51) USER MOD Single : A 9 THR OG1 : rot -44:sc= 0.25 USER MOD Single : A 11 TYR OH : rot -45:sc= 1.22 USER MOD Single : A 12 GLN : amide:sc= -0.636 K(o=-0.64,f=-1.1) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00831 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc=-0.00121 K(o=-0.0012,f=-0.68) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 36 HIS : no HD1:sc= -0.0424 X(o=-0.042,f=0.0029) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.052) USER MOD ----------------------------------------------------------------- ATOM 171 N THR A 9 -11.355 -1.955 2.569 1.00 0.93 N ATOM 172 CA THR A 9 -12.441 -1.074 2.192 1.00 0.90 C ATOM 173 C THR A 9 -12.072 -0.348 0.898 1.00 0.78 C ATOM 174 O THR A 9 -10.896 -0.168 0.580 1.00 0.76 O ATOM 175 CB THR A 9 -12.710 -0.103 3.349 1.00 0.98 C ATOM 176 OG1 THR A 9 -11.491 0.481 3.757 1.00 1.81 O ATOM 177 CG2 THR A 9 -13.322 -0.850 4.537 1.00 1.59 C ATOM 0 HA THR A 9 -13.357 -1.635 2.003 1.00 0.90 H new ATOM 0 HB THR A 9 -13.405 0.666 3.011 1.00 0.98 H new ATOM 0 HG1 THR A 9 -10.797 -0.210 3.805 1.00 1.81 H new ATOM 0 HG21 THR A 9 -13.508 -0.149 5.351 1.00 1.59 H new ATOM 0 HG22 THR A 9 -14.262 -1.310 4.232 1.00 1.59 H new ATOM 0 HG23 THR A 9 -12.632 -1.624 4.875 1.00 1.59 H new ATOM 185 N ARG A 10 -13.087 0.066 0.137 1.00 0.74 N ATOM 186 CA ARG A 10 -12.890 0.661 -1.176 1.00 0.62 C ATOM 187 C ARG A 10 -11.943 1.860 -1.089 1.00 0.55 C ATOM 188 O ARG A 10 -10.945 1.916 -1.805 1.00 0.51 O ATOM 189 CB ARG A 10 -14.252 1.030 -1.774 1.00 0.66 C ATOM 190 CG ARG A 10 -14.216 1.212 -3.294 1.00 0.99 C ATOM 191 CD ARG A 10 -13.806 -0.063 -4.048 1.00 2.12 C ATOM 192 NE ARG A 10 -12.363 -0.087 -4.350 1.00 3.76 N ATOM 193 CZ ARG A 10 -11.707 -1.129 -4.888 1.00 5.43 C ATOM 194 NH1 ARG A 10 -12.327 -2.307 -5.027 1.00 5.76 N ATOM 195 NH2 ARG A 10 -10.441 -0.986 -5.297 1.00 7.01 N ATOM 0 H ARG A 10 -14.065 -0.004 0.418 1.00 0.74 H new ATOM 0 HA ARG A 10 -12.415 -0.059 -1.842 1.00 0.62 H new ATOM 0 HB2 ARG A 10 -14.973 0.252 -1.525 1.00 0.66 H new ATOM 0 HB3 ARG A 10 -14.606 1.952 -1.313 1.00 0.66 H new ATOM 0 HG2 ARG A 10 -15.200 1.529 -3.639 1.00 0.99 H new ATOM 0 HG3 ARG A 10 -13.518 2.012 -3.541 1.00 0.99 H new ATOM 0 HD2 ARG A 10 -14.066 -0.937 -3.450 1.00 2.12 H new ATOM 0 HD3 ARG A 10 -14.372 -0.132 -4.977 1.00 2.12 H new ATOM 0 HE ARG A 10 -11.822 0.750 -4.134 1.00 3.76 H new ATOM 0 HH11 ARG A 10 -13.295 -2.412 -4.725 1.00 5.76 H new ATOM 0 HH12 ARG A 10 -11.831 -3.099 -5.435 1.00 5.76 H new ATOM 0 HH21 ARG A 10 -9.973 -0.085 -5.201 1.00 7.01 H new ATOM 0 HH22 ARG A 10 -9.944 -1.778 -5.705 1.00 7.01 H new ATOM 209 N TYR A 11 -12.258 2.788 -0.181 1.00 0.58 N ATOM 210 CA TYR A 11 -11.459 3.972 0.108 1.00 0.56 C ATOM 211 C TYR A 11 -10.010 3.591 0.418 1.00 0.50 C ATOM 212 O TYR A 11 -9.086 4.145 -0.170 1.00 0.45 O ATOM 213 CB TYR A 11 -12.104 4.724 1.280 1.00 0.68 C ATOM 214 CG TYR A 11 -11.341 5.943 1.757 1.00 0.71 C ATOM 215 CD1 TYR A 11 -11.215 7.068 0.918 1.00 2.39 C ATOM 216 CD2 TYR A 11 -10.735 5.943 3.028 1.00 1.84 C ATOM 217 CE1 TYR A 11 -10.496 8.192 1.360 1.00 2.41 C ATOM 218 CE2 TYR A 11 -10.031 7.076 3.468 1.00 1.86 C ATOM 219 CZ TYR A 11 -9.903 8.200 2.634 1.00 0.84 C ATOM 220 OH TYR A 11 -9.138 9.260 3.032 1.00 0.93 O ATOM 0 H TYR A 11 -13.103 2.730 0.388 1.00 0.58 H new ATOM 0 HA TYR A 11 -11.435 4.623 -0.766 1.00 0.56 H new ATOM 0 HB2 TYR A 11 -13.107 5.034 0.985 1.00 0.68 H new ATOM 0 HB3 TYR A 11 -12.217 4.034 2.117 1.00 0.68 H new ATOM 0 HD1 TYR A 11 -11.669 7.067 -0.062 1.00 2.39 H new ATOM 0 HD2 TYR A 11 -10.811 5.073 3.664 1.00 1.84 H new ATOM 0 HE1 TYR A 11 -10.399 9.054 0.717 1.00 2.41 H new ATOM 0 HE2 TYR A 11 -9.586 7.083 4.452 1.00 1.86 H new ATOM 0 HH TYR A 11 -8.525 9.511 2.309 1.00 0.93 H new ATOM 230 N GLN A 12 -9.809 2.630 1.323 1.00 0.53 N ATOM 231 CA GLN A 12 -8.485 2.170 1.697 1.00 0.52 C ATOM 232 C GLN A 12 -7.716 1.710 0.458 1.00 0.44 C ATOM 233 O GLN A 12 -6.582 2.134 0.231 1.00 0.39 O ATOM 234 CB GLN A 12 -8.642 1.067 2.747 1.00 0.61 C ATOM 235 CG GLN A 12 -7.330 0.388 3.121 1.00 0.69 C ATOM 236 CD GLN A 12 -7.511 -0.403 4.407 1.00 1.02 C ATOM 237 OE1 GLN A 12 -7.184 0.074 5.485 1.00 2.25 O ATOM 238 NE2 GLN A 12 -8.035 -1.619 4.303 1.00 1.34 N ATOM 0 H GLN A 12 -10.566 2.153 1.813 1.00 0.53 H new ATOM 0 HA GLN A 12 -7.898 2.977 2.135 1.00 0.52 H new ATOM 0 HB2 GLN A 12 -9.090 1.493 3.645 1.00 0.61 H new ATOM 0 HB3 GLN A 12 -9.336 0.315 2.371 1.00 0.61 H new ATOM 0 HG2 GLN A 12 -7.010 -0.275 2.317 1.00 0.69 H new ATOM 0 HG3 GLN A 12 -6.546 1.135 3.249 1.00 0.69 H new ATOM 0 HE21 GLN A 12 -8.296 -1.985 3.388 1.00 1.34 H new ATOM 0 HE22 GLN A 12 -8.176 -2.187 5.139 1.00 1.34 H new ATOM 247 N THR A 13 -8.335 0.855 -0.361 1.00 0.46 N ATOM 248 CA THR A 13 -7.701 0.412 -1.593 1.00 0.44 C ATOM 249 C THR A 13 -7.403 1.601 -2.520 1.00 0.40 C ATOM 250 O THR A 13 -6.332 1.645 -3.116 1.00 0.41 O ATOM 251 CB THR A 13 -8.557 -0.658 -2.281 1.00 0.52 C ATOM 252 OG1 THR A 13 -9.097 -1.549 -1.328 1.00 1.07 O ATOM 253 CG2 THR A 13 -7.716 -1.471 -3.267 1.00 0.79 C ATOM 0 H THR A 13 -9.262 0.464 -0.192 1.00 0.46 H new ATOM 0 HA THR A 13 -6.742 -0.044 -1.347 1.00 0.44 H new ATOM 0 HB THR A 13 -9.359 -0.144 -2.811 1.00 0.52 H new ATOM 0 HG1 THR A 13 -9.642 -2.224 -1.783 1.00 1.07 H new ATOM 0 HG21 THR A 13 -8.342 -2.225 -3.744 1.00 0.79 H new ATOM 0 HG22 THR A 13 -7.304 -0.807 -4.027 1.00 0.79 H new ATOM 0 HG23 THR A 13 -6.902 -1.961 -2.733 1.00 0.79 H new ATOM 261 N LEU A 14 -8.331 2.559 -2.650 1.00 0.40 N ATOM 262 CA LEU A 14 -8.108 3.771 -3.435 1.00 0.43 C ATOM 263 C LEU A 14 -6.846 4.496 -2.969 1.00 0.40 C ATOM 264 O LEU A 14 -5.959 4.779 -3.776 1.00 0.42 O ATOM 265 CB LEU A 14 -9.311 4.727 -3.361 1.00 0.50 C ATOM 266 CG LEU A 14 -10.225 4.647 -4.592 1.00 0.60 C ATOM 267 CD1 LEU A 14 -11.283 3.559 -4.410 1.00 0.65 C ATOM 268 CD2 LEU A 14 -10.901 6.003 -4.806 1.00 0.68 C ATOM 0 H LEU A 14 -9.252 2.512 -2.214 1.00 0.40 H new ATOM 0 HA LEU A 14 -7.981 3.461 -4.472 1.00 0.43 H new ATOM 0 HB2 LEU A 14 -9.894 4.499 -2.469 1.00 0.50 H new ATOM 0 HB3 LEU A 14 -8.948 5.749 -3.252 1.00 0.50 H new ATOM 0 HG LEU A 14 -9.623 4.394 -5.465 1.00 0.60 H new ATOM 0 HD11 LEU A 14 -11.920 3.519 -5.294 1.00 0.65 H new ATOM 0 HD12 LEU A 14 -10.793 2.595 -4.272 1.00 0.65 H new ATOM 0 HD13 LEU A 14 -11.891 3.786 -3.534 1.00 0.65 H new ATOM 0 HD21 LEU A 14 -11.551 5.952 -5.679 1.00 0.68 H new ATOM 0 HD22 LEU A 14 -11.493 6.257 -3.927 1.00 0.68 H new ATOM 0 HD23 LEU A 14 -10.141 6.768 -4.965 1.00 0.68 H new ATOM 280 N GLU A 15 -6.771 4.811 -1.674 1.00 0.39 N ATOM 281 CA GLU A 15 -5.610 5.477 -1.116 1.00 0.39 C ATOM 282 C GLU A 15 -4.354 4.676 -1.441 1.00 0.35 C ATOM 283 O GLU A 15 -3.369 5.246 -1.903 1.00 0.41 O ATOM 284 CB GLU A 15 -5.787 5.703 0.388 1.00 0.46 C ATOM 285 CG GLU A 15 -7.054 6.523 0.696 1.00 0.65 C ATOM 286 CD GLU A 15 -6.774 7.736 1.572 1.00 1.22 C ATOM 287 OE1 GLU A 15 -6.079 7.554 2.589 1.00 2.58 O ATOM 288 OE2 GLU A 15 -7.303 8.823 1.243 1.00 2.36 O ATOM 0 H GLU A 15 -7.507 4.611 -0.997 1.00 0.39 H new ATOM 0 HA GLU A 15 -5.501 6.463 -1.569 1.00 0.39 H new ATOM 0 HB2 GLU A 15 -5.844 4.740 0.896 1.00 0.46 H new ATOM 0 HB3 GLU A 15 -4.913 6.221 0.783 1.00 0.46 H new ATOM 0 HG2 GLU A 15 -7.504 6.853 -0.240 1.00 0.65 H new ATOM 0 HG3 GLU A 15 -7.784 5.883 1.192 1.00 0.65 H new ATOM 295 N LEU A 16 -4.397 3.355 -1.239 1.00 0.32 N ATOM 296 CA LEU A 16 -3.234 2.511 -1.455 1.00 0.36 C ATOM 297 C LEU A 16 -2.814 2.594 -2.920 1.00 0.36 C ATOM 298 O LEU A 16 -1.626 2.691 -3.223 1.00 0.38 O ATOM 299 CB LEU A 16 -3.553 1.067 -1.052 1.00 0.41 C ATOM 300 CG LEU A 16 -3.262 0.700 0.411 1.00 0.52 C ATOM 301 CD1 LEU A 16 -3.787 -0.713 0.691 1.00 0.58 C ATOM 302 CD2 LEU A 16 -1.790 0.770 0.788 1.00 0.60 C ATOM 0 H LEU A 16 -5.229 2.854 -0.926 1.00 0.32 H new ATOM 0 HA LEU A 16 -2.406 2.857 -0.836 1.00 0.36 H new ATOM 0 HB2 LEU A 16 -4.608 0.879 -1.251 1.00 0.41 H new ATOM 0 HB3 LEU A 16 -2.983 0.396 -1.695 1.00 0.41 H new ATOM 0 HG LEU A 16 -3.772 1.445 1.022 1.00 0.52 H new ATOM 0 HD11 LEU A 16 -3.583 -0.978 1.728 1.00 0.58 H new ATOM 0 HD12 LEU A 16 -4.862 -0.744 0.514 1.00 0.58 H new ATOM 0 HD13 LEU A 16 -3.290 -1.423 0.030 1.00 0.58 H new ATOM 0 HD21 LEU A 16 -1.669 0.497 1.836 1.00 0.60 H new ATOM 0 HD22 LEU A 16 -1.222 0.079 0.165 1.00 0.60 H new ATOM 0 HD23 LEU A 16 -1.423 1.784 0.633 1.00 0.60 H new ATOM 314 N GLU A 17 -3.785 2.581 -3.833 1.00 0.38 N ATOM 315 CA GLU A 17 -3.525 2.763 -5.248 1.00 0.43 C ATOM 316 C GLU A 17 -2.862 4.109 -5.529 1.00 0.45 C ATOM 317 O GLU A 17 -1.836 4.157 -6.206 1.00 0.51 O ATOM 318 CB GLU A 17 -4.808 2.592 -6.076 1.00 0.44 C ATOM 319 CG GLU A 17 -4.691 1.345 -6.960 1.00 0.69 C ATOM 320 CD GLU A 17 -5.721 1.301 -8.074 1.00 1.38 C ATOM 321 OE1 GLU A 17 -6.433 2.304 -8.278 1.00 2.05 O ATOM 322 OE2 GLU A 17 -5.718 0.248 -8.748 1.00 2.58 O ATOM 0 H GLU A 17 -4.770 2.444 -3.606 1.00 0.38 H new ATOM 0 HA GLU A 17 -2.825 1.985 -5.553 1.00 0.43 H new ATOM 0 HB2 GLU A 17 -5.670 2.501 -5.415 1.00 0.44 H new ATOM 0 HB3 GLU A 17 -4.973 3.474 -6.695 1.00 0.44 H new ATOM 0 HG2 GLU A 17 -3.693 1.309 -7.396 1.00 0.69 H new ATOM 0 HG3 GLU A 17 -4.800 0.456 -6.339 1.00 0.69 H new ATOM 329 N LYS A 18 -3.440 5.207 -5.040 1.00 0.47 N ATOM 330 CA LYS A 18 -2.892 6.529 -5.303 1.00 0.58 C ATOM 331 C LYS A 18 -1.473 6.642 -4.747 1.00 0.49 C ATOM 332 O LYS A 18 -0.575 7.134 -5.430 1.00 0.49 O ATOM 333 CB LYS A 18 -3.823 7.617 -4.762 1.00 0.74 C ATOM 334 CG LYS A 18 -3.314 9.022 -5.134 1.00 1.13 C ATOM 335 CD LYS A 18 -4.470 9.927 -5.587 1.00 2.05 C ATOM 336 CE LYS A 18 -5.465 10.234 -4.454 1.00 2.34 C ATOM 337 NZ LYS A 18 -5.084 11.436 -3.683 1.00 2.99 N ATOM 0 H LYS A 18 -4.282 5.203 -4.464 1.00 0.47 H new ATOM 0 HA LYS A 18 -2.824 6.678 -6.381 1.00 0.58 H new ATOM 0 HB2 LYS A 18 -4.826 7.473 -5.163 1.00 0.74 H new ATOM 0 HB3 LYS A 18 -3.897 7.530 -3.678 1.00 0.74 H new ATOM 0 HG2 LYS A 18 -2.812 9.469 -4.276 1.00 1.13 H new ATOM 0 HG3 LYS A 18 -2.574 8.945 -5.931 1.00 1.13 H new ATOM 0 HD2 LYS A 18 -4.064 10.863 -5.971 1.00 2.05 H new ATOM 0 HD3 LYS A 18 -5.000 9.448 -6.410 1.00 2.05 H new ATOM 0 HE2 LYS A 18 -6.460 10.376 -4.876 1.00 2.34 H new ATOM 0 HE3 LYS A 18 -5.523 9.378 -3.782 1.00 2.34 H new ATOM 0 HZ1 LYS A 18 -5.783 11.603 -2.932 1.00 2.99 H new ATOM 0 HZ2 LYS A 18 -4.146 11.293 -3.257 1.00 2.99 H new ATOM 0 HZ3 LYS A 18 -5.054 12.260 -4.317 1.00 2.99 H new ATOM 351 N GLU A 19 -1.256 6.173 -3.516 1.00 0.46 N ATOM 352 CA GLU A 19 0.081 6.087 -2.964 1.00 0.48 C ATOM 353 C GLU A 19 0.977 5.283 -3.890 1.00 0.50 C ATOM 354 O GLU A 19 2.016 5.778 -4.286 1.00 0.65 O ATOM 355 CB GLU A 19 0.092 5.422 -1.600 1.00 0.64 C ATOM 356 CG GLU A 19 -0.222 6.375 -0.454 1.00 1.46 C ATOM 357 CD GLU A 19 0.211 5.658 0.812 1.00 1.76 C ATOM 358 OE1 GLU A 19 -0.339 4.561 1.032 1.00 2.83 O ATOM 359 OE2 GLU A 19 1.171 6.154 1.451 1.00 2.51 O ATOM 0 H GLU A 19 -1.994 5.850 -2.890 1.00 0.46 H new ATOM 0 HA GLU A 19 0.447 7.108 -2.861 1.00 0.48 H new ATOM 0 HB2 GLU A 19 -0.635 4.610 -1.595 1.00 0.64 H new ATOM 0 HB3 GLU A 19 1.071 4.974 -1.431 1.00 0.64 H new ATOM 0 HG2 GLU A 19 0.313 7.317 -0.572 1.00 1.46 H new ATOM 0 HG3 GLU A 19 -1.285 6.613 -0.424 1.00 1.46 H new ATOM 366 N PHE A 20 0.589 4.063 -4.240 1.00 0.45 N ATOM 367 CA PHE A 20 1.362 3.199 -5.116 1.00 0.50 C ATOM 368 C PHE A 20 1.750 3.921 -6.419 1.00 0.53 C ATOM 369 O PHE A 20 2.900 3.865 -6.858 1.00 0.59 O ATOM 370 CB PHE A 20 0.554 1.920 -5.335 1.00 0.53 C ATOM 371 CG PHE A 20 1.147 0.989 -6.354 1.00 0.63 C ATOM 372 CD1 PHE A 20 0.860 1.194 -7.713 1.00 2.09 C ATOM 373 CD2 PHE A 20 2.073 0.007 -5.964 1.00 2.05 C ATOM 374 CE1 PHE A 20 1.546 0.460 -8.685 1.00 2.16 C ATOM 375 CE2 PHE A 20 2.727 -0.760 -6.938 1.00 2.02 C ATOM 376 CZ PHE A 20 2.474 -0.521 -8.297 1.00 0.81 C ATOM 0 H PHE A 20 -0.283 3.643 -3.918 1.00 0.45 H new ATOM 0 HA PHE A 20 2.315 2.931 -4.660 1.00 0.50 H new ATOM 0 HB2 PHE A 20 0.464 1.393 -4.385 1.00 0.53 H new ATOM 0 HB3 PHE A 20 -0.455 2.189 -5.648 1.00 0.53 H new ATOM 0 HD1 PHE A 20 0.112 1.916 -8.006 1.00 2.09 H new ATOM 0 HD2 PHE A 20 2.280 -0.156 -4.917 1.00 2.05 H new ATOM 0 HE1 PHE A 20 1.363 0.647 -9.733 1.00 2.16 H new ATOM 0 HE2 PHE A 20 3.423 -1.532 -6.643 1.00 2.02 H new ATOM 0 HZ PHE A 20 2.995 -1.094 -9.049 1.00 0.81 H new ATOM 386 N HIS A 21 0.790 4.625 -7.023 1.00 0.52 N ATOM 387 CA HIS A 21 0.991 5.475 -8.192 1.00 0.59 C ATOM 388 C HIS A 21 1.969 6.626 -7.901 1.00 0.61 C ATOM 389 O HIS A 21 2.715 7.032 -8.790 1.00 0.73 O ATOM 390 CB HIS A 21 -0.378 5.971 -8.679 1.00 0.62 C ATOM 391 CG HIS A 21 -0.327 7.190 -9.564 1.00 1.37 C ATOM 392 ND1 HIS A 21 0.004 7.219 -10.899 1.00 2.14 N ATOM 393 CD2 HIS A 21 -0.554 8.479 -9.163 1.00 2.84 C ATOM 394 CE1 HIS A 21 -0.031 8.504 -11.291 1.00 3.19 C ATOM 395 NE2 HIS A 21 -0.371 9.308 -10.271 1.00 3.78 N ATOM 0 H HIS A 21 -0.177 4.617 -6.700 1.00 0.52 H new ATOM 0 HA HIS A 21 1.457 4.896 -8.989 1.00 0.59 H new ATOM 0 HB2 HIS A 21 -0.869 5.164 -9.223 1.00 0.62 H new ATOM 0 HB3 HIS A 21 -0.998 6.194 -7.811 1.00 0.62 H new ATOM 0 HD2 HIS A 21 -0.826 8.798 -8.168 1.00 2.84 H new ATOM 0 HE1 HIS A 21 0.185 8.844 -12.293 1.00 3.19 H new ATOM 0 HE2 HIS A 21 -0.475 10.322 -10.300 1.00 3.78 H new ATOM 403 N PHE A 22 2.004 7.116 -6.660 1.00 0.55 N ATOM 404 CA PHE A 22 2.896 8.181 -6.214 1.00 0.59 C ATOM 405 C PHE A 22 4.304 7.650 -5.902 1.00 0.57 C ATOM 406 O PHE A 22 5.294 8.272 -6.281 1.00 0.71 O ATOM 407 CB PHE A 22 2.250 8.901 -5.016 1.00 0.61 C ATOM 408 CG PHE A 22 3.189 9.675 -4.110 1.00 0.66 C ATOM 409 CD1 PHE A 22 4.163 10.523 -4.671 1.00 1.94 C ATOM 410 CD2 PHE A 22 3.053 9.606 -2.712 1.00 2.31 C ATOM 411 CE1 PHE A 22 5.119 11.139 -3.847 1.00 1.89 C ATOM 412 CE2 PHE A 22 3.991 10.250 -1.886 1.00 2.47 C ATOM 413 CZ PHE A 22 5.045 10.985 -2.454 1.00 1.01 C ATOM 0 H PHE A 22 1.394 6.771 -5.919 1.00 0.55 H new ATOM 0 HA PHE A 22 3.033 8.904 -7.018 1.00 0.59 H new ATOM 0 HB2 PHE A 22 1.497 9.591 -5.397 1.00 0.61 H new ATOM 0 HB3 PHE A 22 1.727 8.159 -4.413 1.00 0.61 H new ATOM 0 HD1 PHE A 22 4.175 10.700 -5.736 1.00 1.94 H new ATOM 0 HD2 PHE A 22 2.230 9.060 -2.274 1.00 2.31 H new ATOM 0 HE1 PHE A 22 5.910 11.730 -4.285 1.00 1.89 H new ATOM 0 HE2 PHE A 22 3.901 10.179 -0.812 1.00 2.47 H new ATOM 0 HZ PHE A 22 5.797 11.431 -1.820 1.00 1.01 H new ATOM 423 N ASN A 23 4.416 6.509 -5.229 1.00 0.63 N ATOM 424 CA ASN A 23 5.655 5.949 -4.729 1.00 0.69 C ATOM 425 C ASN A 23 5.511 4.434 -4.715 1.00 0.73 C ATOM 426 O ASN A 23 4.582 3.910 -4.114 1.00 0.71 O ATOM 427 CB ASN A 23 5.978 6.490 -3.325 1.00 0.69 C ATOM 428 CG ASN A 23 4.994 6.052 -2.234 1.00 2.51 C ATOM 429 OD1 ASN A 23 5.320 5.241 -1.377 1.00 3.72 O ATOM 430 ND2 ASN A 23 3.786 6.601 -2.224 1.00 3.57 N ATOM 0 H ASN A 23 3.606 5.928 -5.011 1.00 0.63 H new ATOM 0 HA ASN A 23 6.484 6.237 -5.375 1.00 0.69 H new ATOM 0 HB2 ASN A 23 6.980 6.164 -3.045 1.00 0.69 H new ATOM 0 HB3 ASN A 23 5.996 7.579 -3.364 1.00 0.69 H new ATOM 0 HD21 ASN A 23 3.117 6.348 -1.497 1.00 3.57 H new ATOM 0 HD22 ASN A 23 3.526 7.276 -2.944 1.00 3.57 H new ATOM 437 N ARG A 24 6.428 3.726 -5.377 1.00 0.91 N ATOM 438 CA ARG A 24 6.434 2.269 -5.374 1.00 1.04 C ATOM 439 C ARG A 24 7.138 1.717 -4.126 1.00 1.12 C ATOM 440 O ARG A 24 6.991 0.534 -3.821 1.00 1.40 O ATOM 441 CB ARG A 24 7.114 1.750 -6.654 1.00 1.21 C ATOM 442 CG ARG A 24 6.224 0.766 -7.427 1.00 2.17 C ATOM 443 CD ARG A 24 5.218 1.423 -8.390 1.00 2.20 C ATOM 444 NE ARG A 24 5.799 2.445 -9.278 1.00 2.01 N ATOM 445 CZ ARG A 24 6.827 2.273 -10.127 1.00 2.99 C ATOM 446 NH1 ARG A 24 7.349 1.056 -10.304 1.00 3.91 N ATOM 447 NH2 ARG A 24 7.333 3.315 -10.794 1.00 4.15 N ATOM 0 H ARG A 24 7.179 4.145 -5.925 1.00 0.91 H new ATOM 0 HA ARG A 24 5.402 1.920 -5.350 1.00 1.04 H new ATOM 0 HB2 ARG A 24 7.364 2.593 -7.298 1.00 1.21 H new ATOM 0 HB3 ARG A 24 8.052 1.260 -6.392 1.00 1.21 H new ATOM 0 HG2 ARG A 24 6.863 0.091 -7.997 1.00 2.17 H new ATOM 0 HG3 ARG A 24 5.674 0.156 -6.711 1.00 2.17 H new ATOM 0 HD2 ARG A 24 4.760 0.646 -9.002 1.00 2.20 H new ATOM 0 HD3 ARG A 24 4.420 1.880 -7.805 1.00 2.20 H new ATOM 0 HE ARG A 24 5.380 3.374 -9.245 1.00 2.01 H new ATOM 0 HH11 ARG A 24 6.968 0.259 -9.795 1.00 3.91 H new ATOM 0 HH12 ARG A 24 8.129 0.924 -10.948 1.00 3.91 H new ATOM 0 HH21 ARG A 24 6.939 4.246 -10.660 1.00 4.15 H new ATOM 0 HH22 ARG A 24 8.113 3.179 -11.437 1.00 4.15 H new ATOM 461 N TYR A 25 7.958 2.540 -3.458 1.00 0.90 N ATOM 462 CA TYR A 25 8.787 2.150 -2.324 1.00 0.75 C ATOM 463 C TYR A 25 8.210 2.787 -1.066 1.00 0.80 C ATOM 464 O TYR A 25 7.934 3.982 -1.066 1.00 0.83 O ATOM 465 CB TYR A 25 10.231 2.643 -2.521 1.00 0.73 C ATOM 466 CG TYR A 25 11.193 1.686 -3.203 1.00 0.97 C ATOM 467 CD1 TYR A 25 10.794 0.948 -4.334 1.00 1.98 C ATOM 468 CD2 TYR A 25 12.542 1.659 -2.801 1.00 2.27 C ATOM 469 CE1 TYR A 25 11.726 0.161 -5.033 1.00 2.15 C ATOM 470 CE2 TYR A 25 13.468 0.854 -3.484 1.00 2.61 C ATOM 471 CZ TYR A 25 13.064 0.115 -4.606 1.00 1.80 C ATOM 472 OH TYR A 25 13.971 -0.651 -5.274 1.00 2.34 O ATOM 0 H TYR A 25 8.061 3.524 -3.705 1.00 0.90 H new ATOM 0 HA TYR A 25 8.796 1.063 -2.237 1.00 0.75 H new ATOM 0 HB2 TYR A 25 10.199 3.565 -3.102 1.00 0.73 H new ATOM 0 HB3 TYR A 25 10.640 2.897 -1.543 1.00 0.73 H new ATOM 0 HD1 TYR A 25 9.767 0.987 -4.666 1.00 1.98 H new ATOM 0 HD2 TYR A 25 12.866 2.260 -1.964 1.00 2.27 H new ATOM 0 HE1 TYR A 25 11.414 -0.407 -5.897 1.00 2.15 H new ATOM 0 HE2 TYR A 25 14.492 0.804 -3.145 1.00 2.61 H new ATOM 0 HH TYR A 25 14.849 -0.566 -4.846 1.00 2.34 H new ATOM 482 N LEU A 26 8.083 1.999 0.005 1.00 0.87 N ATOM 483 CA LEU A 26 7.655 2.460 1.317 1.00 0.96 C ATOM 484 C LEU A 26 8.711 2.079 2.347 1.00 0.92 C ATOM 485 O LEU A 26 9.240 0.968 2.315 1.00 1.07 O ATOM 486 CB LEU A 26 6.330 1.802 1.710 1.00 1.13 C ATOM 487 CG LEU A 26 5.111 2.343 0.952 1.00 1.14 C ATOM 488 CD1 LEU A 26 3.931 1.416 1.257 1.00 1.44 C ATOM 489 CD2 LEU A 26 4.748 3.765 1.396 1.00 1.52 C ATOM 0 H LEU A 26 8.281 0.999 -0.023 1.00 0.87 H new ATOM 0 HA LEU A 26 7.523 3.541 1.283 1.00 0.96 H new ATOM 0 HB2 LEU A 26 6.405 0.728 1.537 1.00 1.13 H new ATOM 0 HB3 LEU A 26 6.171 1.942 2.779 1.00 1.13 H new ATOM 0 HG LEU A 26 5.341 2.376 -0.113 1.00 1.14 H new ATOM 0 HD11 LEU A 26 3.044 1.772 0.733 1.00 1.44 H new ATOM 0 HD12 LEU A 26 4.167 0.405 0.926 1.00 1.44 H new ATOM 0 HD13 LEU A 26 3.740 1.411 2.330 1.00 1.44 H new ATOM 0 HD21 LEU A 26 3.880 4.111 0.835 1.00 1.52 H new ATOM 0 HD22 LEU A 26 4.516 3.766 2.461 1.00 1.52 H new ATOM 0 HD23 LEU A 26 5.590 4.431 1.208 1.00 1.52 H new ATOM 501 N THR A 27 8.973 2.989 3.283 1.00 0.86 N ATOM 502 CA THR A 27 9.883 2.801 4.396 1.00 0.87 C ATOM 503 C THR A 27 9.058 2.477 5.640 1.00 0.76 C ATOM 504 O THR A 27 7.867 2.776 5.680 1.00 0.63 O ATOM 505 CB THR A 27 10.689 4.091 4.585 1.00 0.94 C ATOM 506 OG1 THR A 27 9.807 5.190 4.714 1.00 1.11 O ATOM 507 CG2 THR A 27 11.627 4.319 3.394 1.00 0.96 C ATOM 0 H THR A 27 8.537 3.911 3.281 1.00 0.86 H new ATOM 0 HA THR A 27 10.577 1.981 4.212 1.00 0.87 H new ATOM 0 HB THR A 27 11.290 3.997 5.490 1.00 0.94 H new ATOM 0 HG1 THR A 27 10.325 6.013 4.836 1.00 1.11 H new ATOM 0 HG21 THR A 27 12.191 5.239 3.546 1.00 0.96 H new ATOM 0 HG22 THR A 27 12.318 3.480 3.309 1.00 0.96 H new ATOM 0 HG23 THR A 27 11.040 4.400 2.479 1.00 0.96 H new ATOM 515 N ARG A 28 9.684 1.863 6.651 1.00 0.86 N ATOM 516 CA ARG A 28 9.030 1.487 7.901 1.00 0.80 C ATOM 517 C ARG A 28 8.177 2.636 8.448 1.00 0.65 C ATOM 518 O ARG A 28 7.002 2.445 8.740 1.00 0.66 O ATOM 519 CB ARG A 28 10.099 1.070 8.923 1.00 0.92 C ATOM 520 CG ARG A 28 9.508 0.332 10.136 1.00 1.03 C ATOM 521 CD ARG A 28 10.496 0.193 11.307 1.00 1.28 C ATOM 522 NE ARG A 28 11.891 -0.023 10.865 1.00 2.16 N ATOM 523 CZ ARG A 28 12.845 0.920 10.743 1.00 3.23 C ATOM 524 NH1 ARG A 28 12.587 2.195 11.059 1.00 3.62 N ATOM 525 NH2 ARG A 28 14.057 0.589 10.285 1.00 4.82 N ATOM 0 H ARG A 28 10.672 1.612 6.619 1.00 0.86 H new ATOM 0 HA ARG A 28 8.361 0.648 7.712 1.00 0.80 H new ATOM 0 HB2 ARG A 28 10.831 0.428 8.434 1.00 0.92 H new ATOM 0 HB3 ARG A 28 10.632 1.957 9.267 1.00 0.92 H new ATOM 0 HG2 ARG A 28 8.621 0.865 10.480 1.00 1.03 H new ATOM 0 HG3 ARG A 28 9.183 -0.661 9.825 1.00 1.03 H new ATOM 0 HD2 ARG A 28 10.451 1.092 11.922 1.00 1.28 H new ATOM 0 HD3 ARG A 28 10.188 -0.641 11.938 1.00 1.28 H new ATOM 0 HE ARG A 28 12.156 -0.979 10.630 1.00 2.16 H new ATOM 0 HH11 ARG A 28 11.661 2.460 11.396 1.00 3.62 H new ATOM 0 HH12 ARG A 28 13.316 2.902 10.963 1.00 3.62 H new ATOM 0 HH21 ARG A 28 14.259 -0.377 10.028 1.00 4.82 H new ATOM 0 HH22 ARG A 28 14.780 1.303 10.192 1.00 4.82 H new ATOM 539 N ARG A 29 8.780 3.822 8.591 1.00 0.60 N ATOM 540 CA ARG A 29 8.112 4.988 9.151 1.00 0.56 C ATOM 541 C ARG A 29 6.847 5.325 8.363 1.00 0.50 C ATOM 542 O ARG A 29 5.770 5.411 8.948 1.00 0.49 O ATOM 543 CB ARG A 29 9.084 6.176 9.208 1.00 0.72 C ATOM 544 CG ARG A 29 8.421 7.498 9.629 1.00 1.14 C ATOM 545 CD ARG A 29 7.623 7.424 10.944 1.00 1.93 C ATOM 546 NE ARG A 29 8.367 6.765 12.030 1.00 2.96 N ATOM 547 CZ ARG A 29 9.404 7.295 12.699 1.00 3.79 C ATOM 548 NH1 ARG A 29 9.818 8.534 12.414 1.00 3.90 N ATOM 549 NH2 ARG A 29 10.027 6.578 13.642 1.00 5.40 N ATOM 0 H ARG A 29 9.748 3.994 8.319 1.00 0.60 H new ATOM 0 HA ARG A 29 7.801 4.760 10.170 1.00 0.56 H new ATOM 0 HB2 ARG A 29 9.887 5.944 9.908 1.00 0.72 H new ATOM 0 HB3 ARG A 29 9.543 6.306 8.228 1.00 0.72 H new ATOM 0 HG2 ARG A 29 9.193 8.261 9.730 1.00 1.14 H new ATOM 0 HG3 ARG A 29 7.753 7.825 8.832 1.00 1.14 H new ATOM 0 HD2 ARG A 29 7.352 8.433 11.256 1.00 1.93 H new ATOM 0 HD3 ARG A 29 6.692 6.884 10.768 1.00 1.93 H new ATOM 0 HE ARG A 29 8.070 5.826 12.297 1.00 2.96 H new ATOM 0 HH11 ARG A 29 9.346 9.075 11.689 1.00 3.90 H new ATOM 0 HH12 ARG A 29 10.605 8.938 12.921 1.00 3.90 H new ATOM 0 HH21 ARG A 29 9.714 5.630 13.852 1.00 5.40 H new ATOM 0 HH22 ARG A 29 10.815 6.979 14.151 1.00 5.40 H new ATOM 563 N ARG A 30 6.967 5.530 7.046 1.00 0.51 N ATOM 564 CA ARG A 30 5.796 5.841 6.235 1.00 0.49 C ATOM 565 C ARG A 30 4.772 4.723 6.406 1.00 0.47 C ATOM 566 O ARG A 30 3.597 4.986 6.618 1.00 0.51 O ATOM 567 CB ARG A 30 6.154 6.040 4.749 1.00 0.58 C ATOM 568 CG ARG A 30 5.553 7.323 4.147 1.00 0.79 C ATOM 569 CD ARG A 30 4.009 7.376 4.158 1.00 1.28 C ATOM 570 NE ARG A 30 3.380 7.316 2.822 1.00 1.54 N ATOM 571 CZ ARG A 30 3.390 8.315 1.928 1.00 2.05 C ATOM 572 NH1 ARG A 30 4.156 9.392 2.133 1.00 2.53 N ATOM 573 NH2 ARG A 30 2.622 8.226 0.845 1.00 2.69 N ATOM 0 H ARG A 30 7.847 5.486 6.532 1.00 0.51 H new ATOM 0 HA ARG A 30 5.375 6.786 6.577 1.00 0.49 H new ATOM 0 HB2 ARG A 30 7.239 6.071 4.644 1.00 0.58 H new ATOM 0 HB3 ARG A 30 5.803 5.180 4.179 1.00 0.58 H new ATOM 0 HG2 ARG A 30 5.937 8.182 4.698 1.00 0.79 H new ATOM 0 HG3 ARG A 30 5.900 7.423 3.118 1.00 0.79 H new ATOM 0 HD2 ARG A 30 3.635 6.547 4.758 1.00 1.28 H new ATOM 0 HD3 ARG A 30 3.694 8.295 4.652 1.00 1.28 H new ATOM 0 HE ARG A 30 2.904 6.452 2.561 1.00 1.54 H new ATOM 0 HH11 ARG A 30 4.734 9.455 2.971 1.00 2.53 H new ATOM 0 HH12 ARG A 30 4.162 10.151 1.451 1.00 2.53 H new ATOM 0 HH21 ARG A 30 2.035 7.404 0.702 1.00 2.69 H new ATOM 0 HH22 ARG A 30 2.621 8.979 0.157 1.00 2.69 H new ATOM 587 N ARG A 31 5.209 3.468 6.297 1.00 0.46 N ATOM 588 CA ARG A 31 4.292 2.344 6.364 1.00 0.47 C ATOM 589 C ARG A 31 3.528 2.346 7.699 1.00 0.48 C ATOM 590 O ARG A 31 2.333 2.082 7.740 1.00 0.51 O ATOM 591 CB ARG A 31 5.020 1.028 6.063 1.00 0.49 C ATOM 592 CG ARG A 31 4.161 0.125 5.164 1.00 0.57 C ATOM 593 CD ARG A 31 5.027 -0.904 4.436 1.00 1.03 C ATOM 594 NE ARG A 31 5.650 -1.832 5.388 1.00 1.28 N ATOM 595 CZ ARG A 31 6.959 -1.953 5.673 1.00 1.88 C ATOM 596 NH1 ARG A 31 7.889 -1.377 4.897 1.00 2.92 N ATOM 597 NH2 ARG A 31 7.343 -2.664 6.740 1.00 3.30 N ATOM 0 H ARG A 31 6.187 3.211 6.163 1.00 0.46 H new ATOM 0 HA ARG A 31 3.535 2.447 5.587 1.00 0.47 H new ATOM 0 HB2 ARG A 31 5.972 1.237 5.574 1.00 0.49 H new ATOM 0 HB3 ARG A 31 5.247 0.511 6.995 1.00 0.49 H new ATOM 0 HG2 ARG A 31 3.411 -0.387 5.767 1.00 0.57 H new ATOM 0 HG3 ARG A 31 3.624 0.734 4.437 1.00 0.57 H new ATOM 0 HD2 ARG A 31 4.417 -1.461 3.725 1.00 1.03 H new ATOM 0 HD3 ARG A 31 5.800 -0.393 3.861 1.00 1.03 H new ATOM 0 HE ARG A 31 5.018 -2.456 5.890 1.00 1.28 H new ATOM 0 HH11 ARG A 31 7.607 -0.838 4.078 1.00 2.92 H new ATOM 0 HH12 ARG A 31 8.878 -1.478 5.126 1.00 2.92 H new ATOM 0 HH21 ARG A 31 6.644 -3.111 7.333 1.00 3.30 H new ATOM 0 HH22 ARG A 31 8.335 -2.758 6.960 1.00 3.30 H new ATOM 611 N ILE A 32 4.222 2.668 8.794 1.00 0.48 N ATOM 612 CA ILE A 32 3.610 2.909 10.094 1.00 0.51 C ATOM 613 C ILE A 32 2.598 4.055 10.019 1.00 0.50 C ATOM 614 O ILE A 32 1.472 3.919 10.498 1.00 0.51 O ATOM 615 CB ILE A 32 4.705 3.114 11.164 1.00 0.55 C ATOM 616 CG1 ILE A 32 5.171 1.723 11.653 1.00 0.59 C ATOM 617 CG2 ILE A 32 4.260 4.063 12.291 1.00 0.77 C ATOM 618 CD1 ILE A 32 5.554 1.680 13.128 1.00 2.31 C ATOM 0 H ILE A 32 5.237 2.769 8.798 1.00 0.48 H new ATOM 0 HA ILE A 32 3.037 2.033 10.398 1.00 0.51 H new ATOM 0 HB ILE A 32 5.562 3.625 10.726 1.00 0.55 H new ATOM 0 HG12 ILE A 32 4.374 1.001 11.474 1.00 0.59 H new ATOM 0 HG13 ILE A 32 6.027 1.408 11.057 1.00 0.59 H new ATOM 0 HG21 ILE A 32 5.067 4.171 13.015 1.00 0.77 H new ATOM 0 HG22 ILE A 32 4.017 5.039 11.870 1.00 0.77 H new ATOM 0 HG23 ILE A 32 3.381 3.652 12.787 1.00 0.77 H new ATOM 0 HD11 ILE A 32 5.869 0.671 13.393 1.00 2.31 H new ATOM 0 HD12 ILE A 32 6.373 2.376 13.312 1.00 2.31 H new ATOM 0 HD13 ILE A 32 4.694 1.963 13.736 1.00 2.31 H new ATOM 630 N GLU A 33 2.984 5.191 9.434 1.00 0.49 N ATOM 631 CA GLU A 33 2.078 6.326 9.333 1.00 0.51 C ATOM 632 C GLU A 33 0.804 5.907 8.589 1.00 0.49 C ATOM 633 O GLU A 33 -0.293 6.009 9.125 1.00 0.52 O ATOM 634 CB GLU A 33 2.803 7.592 8.827 1.00 0.57 C ATOM 635 CG GLU A 33 2.511 8.058 7.392 1.00 0.59 C ATOM 636 CD GLU A 33 1.129 8.679 7.232 1.00 2.04 C ATOM 637 OE1 GLU A 33 0.799 9.545 8.069 1.00 3.23 O ATOM 638 OE2 GLU A 33 0.443 8.279 6.269 1.00 2.89 O ATOM 0 H GLU A 33 3.907 5.344 9.029 1.00 0.49 H new ATOM 0 HA GLU A 33 1.732 6.635 10.319 1.00 0.51 H new ATOM 0 HB2 GLU A 33 2.557 8.412 9.502 1.00 0.57 H new ATOM 0 HB3 GLU A 33 3.876 7.420 8.912 1.00 0.57 H new ATOM 0 HG2 GLU A 33 3.266 8.785 7.092 1.00 0.59 H new ATOM 0 HG3 GLU A 33 2.601 7.208 6.716 1.00 0.59 H new ATOM 645 N ILE A 34 0.938 5.328 7.399 1.00 0.48 N ATOM 646 CA ILE A 34 -0.215 4.928 6.614 1.00 0.48 C ATOM 647 C ILE A 34 -0.983 3.808 7.325 1.00 0.43 C ATOM 648 O ILE A 34 -2.207 3.764 7.266 1.00 0.47 O ATOM 649 CB ILE A 34 0.221 4.621 5.173 1.00 0.55 C ATOM 650 CG1 ILE A 34 -0.902 4.806 4.146 1.00 0.83 C ATOM 651 CG2 ILE A 34 0.915 3.271 5.058 1.00 1.35 C ATOM 652 CD1 ILE A 34 -1.497 3.522 3.562 1.00 2.13 C ATOM 0 H ILE A 34 1.837 5.127 6.961 1.00 0.48 H new ATOM 0 HA ILE A 34 -0.934 5.743 6.531 1.00 0.48 H new ATOM 0 HB ILE A 34 0.966 5.374 4.917 1.00 0.55 H new ATOM 0 HG12 ILE A 34 -1.705 5.375 4.614 1.00 0.83 H new ATOM 0 HG13 ILE A 34 -0.520 5.412 3.325 1.00 0.83 H new ATOM 0 HG21 ILE A 34 1.205 3.098 4.022 1.00 1.35 H new ATOM 0 HG22 ILE A 34 1.804 3.264 5.689 1.00 1.35 H new ATOM 0 HG23 ILE A 34 0.234 2.483 5.381 1.00 1.35 H new ATOM 0 HD11 ILE A 34 -2.281 3.776 2.849 1.00 2.13 H new ATOM 0 HD12 ILE A 34 -0.715 2.956 3.056 1.00 2.13 H new ATOM 0 HD13 ILE A 34 -1.919 2.918 4.365 1.00 2.13 H new ATOM 664 N ALA A 35 -0.287 2.928 8.057 1.00 0.41 N ATOM 665 CA ALA A 35 -0.930 1.919 8.887 1.00 0.45 C ATOM 666 C ALA A 35 -1.860 2.571 9.907 1.00 0.48 C ATOM 667 O ALA A 35 -3.013 2.157 10.018 1.00 0.54 O ATOM 668 CB ALA A 35 0.110 1.036 9.583 1.00 0.48 C ATOM 0 H ALA A 35 0.732 2.901 8.086 1.00 0.41 H new ATOM 0 HA ALA A 35 -1.530 1.281 8.238 1.00 0.45 H new ATOM 0 HB1 ALA A 35 -0.397 0.291 10.196 1.00 0.48 H new ATOM 0 HB2 ALA A 35 0.721 0.534 8.833 1.00 0.48 H new ATOM 0 HB3 ALA A 35 0.747 1.654 10.216 1.00 0.48 H new ATOM 674 N HIS A 36 -1.378 3.577 10.646 1.00 0.54 N ATOM 675 CA HIS A 36 -2.150 4.209 11.714 1.00 0.66 C ATOM 676 C HIS A 36 -3.220 5.149 11.145 1.00 0.58 C ATOM 677 O HIS A 36 -4.330 5.221 11.668 1.00 0.69 O ATOM 678 CB HIS A 36 -1.221 4.819 12.785 1.00 0.91 C ATOM 679 CG HIS A 36 -1.296 6.312 12.991 1.00 1.60 C ATOM 680 ND1 HIS A 36 -1.700 6.956 14.139 1.00 2.70 N ATOM 681 CD2 HIS A 36 -0.764 7.259 12.164 1.00 2.70 C ATOM 682 CE1 HIS A 36 -1.431 8.265 13.988 1.00 3.74 C ATOM 683 NE2 HIS A 36 -0.855 8.498 12.800 1.00 3.95 N ATOM 0 H HIS A 36 -0.446 3.972 10.519 1.00 0.54 H new ATOM 0 HA HIS A 36 -2.720 3.451 12.251 1.00 0.66 H new ATOM 0 HB2 HIS A 36 -1.439 4.335 13.737 1.00 0.91 H new ATOM 0 HB3 HIS A 36 -0.193 4.565 12.526 1.00 0.91 H new ATOM 0 HD2 HIS A 36 -0.344 7.080 11.185 1.00 2.70 H new ATOM 0 HE1 HIS A 36 -1.649 9.025 14.724 1.00 3.74 H new ATOM 0 HE2 HIS A 36 -0.546 9.399 12.435 1.00 3.95 H new ATOM 691 N ALA A 37 -2.896 5.839 10.052 1.00 0.49 N ATOM 692 CA ALA A 37 -3.793 6.723 9.324 1.00 0.44 C ATOM 693 C ALA A 37 -4.956 5.946 8.722 1.00 0.43 C ATOM 694 O ALA A 37 -6.105 6.365 8.840 1.00 0.62 O ATOM 695 CB ALA A 37 -2.992 7.472 8.256 1.00 0.49 C ATOM 0 H ALA A 37 -1.965 5.793 9.637 1.00 0.49 H new ATOM 0 HA ALA A 37 -4.228 7.450 10.009 1.00 0.44 H new ATOM 0 HB1 ALA A 37 -3.655 8.138 7.704 1.00 0.49 H new ATOM 0 HB2 ALA A 37 -2.206 8.057 8.734 1.00 0.49 H new ATOM 0 HB3 ALA A 37 -2.543 6.755 7.568 1.00 0.49 H new ATOM 701 N LEU A 38 -4.653 4.829 8.063 1.00 0.34 N ATOM 702 CA LEU A 38 -5.620 4.091 7.266 1.00 0.40 C ATOM 703 C LEU A 38 -6.237 2.922 8.032 1.00 0.48 C ATOM 704 O LEU A 38 -7.315 2.456 7.674 1.00 0.82 O ATOM 705 CB LEU A 38 -4.934 3.646 5.973 1.00 0.40 C ATOM 706 CG LEU A 38 -5.873 3.622 4.764 1.00 0.55 C ATOM 707 CD1 LEU A 38 -6.509 4.998 4.524 1.00 0.66 C ATOM 708 CD2 LEU A 38 -5.010 3.272 3.553 1.00 0.59 C ATOM 0 H LEU A 38 -3.722 4.411 8.070 1.00 0.34 H new ATOM 0 HA LEU A 38 -6.461 4.741 7.024 1.00 0.40 H new ATOM 0 HB2 LEU A 38 -4.101 4.316 5.763 1.00 0.40 H new ATOM 0 HB3 LEU A 38 -4.514 2.651 6.117 1.00 0.40 H new ATOM 0 HG LEU A 38 -6.676 2.904 4.932 1.00 0.55 H new ATOM 0 HD11 LEU A 38 -7.170 4.947 3.659 1.00 0.66 H new ATOM 0 HD12 LEU A 38 -7.083 5.292 5.403 1.00 0.66 H new ATOM 0 HD13 LEU A 38 -5.726 5.734 4.340 1.00 0.66 H new ATOM 0 HD21 LEU A 38 -5.633 3.241 2.659 1.00 0.59 H new ATOM 0 HD22 LEU A 38 -4.234 4.027 3.429 1.00 0.59 H new ATOM 0 HD23 LEU A 38 -4.547 2.297 3.706 1.00 0.59 H new ATOM 720 N SER A 39 -5.550 2.463 9.081 1.00 0.74 N ATOM 721 CA SER A 39 -5.961 1.391 9.980 1.00 0.87 C ATOM 722 C SER A 39 -5.690 0.030 9.339 1.00 0.80 C ATOM 723 O SER A 39 -6.600 -0.776 9.161 1.00 0.97 O ATOM 724 CB SER A 39 -7.408 1.570 10.464 1.00 1.17 C ATOM 725 OG SER A 39 -7.609 2.892 10.936 1.00 2.45 O ATOM 0 H SER A 39 -4.643 2.853 9.337 1.00 0.74 H new ATOM 0 HA SER A 39 -5.355 1.440 10.885 1.00 0.87 H new ATOM 0 HB2 SER A 39 -8.100 1.358 9.649 1.00 1.17 H new ATOM 0 HB3 SER A 39 -7.624 0.856 11.259 1.00 1.17 H new ATOM 0 HG SER A 39 -8.535 2.994 11.240 1.00 2.45 H new ATOM 731 N LEU A 40 -4.416 -0.221 9.024 1.00 0.61 N ATOM 732 CA LEU A 40 -3.920 -1.483 8.478 1.00 0.55 C ATOM 733 C LEU A 40 -2.609 -1.857 9.178 1.00 0.45 C ATOM 734 O LEU A 40 -2.256 -1.225 10.169 1.00 0.46 O ATOM 735 CB LEU A 40 -3.751 -1.358 6.951 1.00 0.62 C ATOM 736 CG LEU A 40 -4.806 -2.136 6.152 1.00 0.74 C ATOM 737 CD1 LEU A 40 -4.650 -1.800 4.661 1.00 0.87 C ATOM 738 CD2 LEU A 40 -4.691 -3.659 6.323 1.00 1.01 C ATOM 0 H LEU A 40 -3.679 0.473 9.147 1.00 0.61 H new ATOM 0 HA LEU A 40 -4.636 -2.284 8.661 1.00 0.55 H new ATOM 0 HB2 LEU A 40 -3.800 -0.305 6.673 1.00 0.62 H new ATOM 0 HB3 LEU A 40 -2.760 -1.715 6.673 1.00 0.62 H new ATOM 0 HG LEU A 40 -5.782 -1.836 6.535 1.00 0.74 H new ATOM 0 HD11 LEU A 40 -5.395 -2.348 4.085 1.00 0.87 H new ATOM 0 HD12 LEU A 40 -4.792 -0.729 4.513 1.00 0.87 H new ATOM 0 HD13 LEU A 40 -3.652 -2.084 4.327 1.00 0.87 H new ATOM 0 HD21 LEU A 40 -5.464 -4.151 5.733 1.00 1.01 H new ATOM 0 HD22 LEU A 40 -3.710 -3.990 5.983 1.00 1.01 H new ATOM 0 HD23 LEU A 40 -4.817 -3.918 7.374 1.00 1.01 H new ATOM 750 N THR A 41 -1.891 -2.872 8.675 1.00 0.59 N ATOM 751 CA THR A 41 -0.657 -3.381 9.271 1.00 0.62 C ATOM 752 C THR A 41 0.487 -3.276 8.249 1.00 0.66 C ATOM 753 O THR A 41 0.243 -3.382 7.044 1.00 0.71 O ATOM 754 CB THR A 41 -0.881 -4.833 9.748 1.00 0.69 C ATOM 755 OG1 THR A 41 -2.255 -5.183 9.802 1.00 1.21 O ATOM 756 CG2 THR A 41 -0.345 -5.054 11.161 1.00 1.44 C ATOM 0 H THR A 41 -2.161 -3.368 7.826 1.00 0.59 H new ATOM 0 HA THR A 41 -0.378 -2.785 10.140 1.00 0.62 H new ATOM 0 HB THR A 41 -0.353 -5.446 9.017 1.00 0.69 H new ATOM 0 HG1 THR A 41 -2.524 -5.585 8.950 1.00 1.21 H new ATOM 0 HG21 THR A 41 -0.522 -6.087 11.460 1.00 1.44 H new ATOM 0 HG22 THR A 41 0.725 -4.849 11.180 1.00 1.44 H new ATOM 0 HG23 THR A 41 -0.856 -4.384 11.853 1.00 1.44 H new ATOM 764 N GLU A 42 1.730 -3.079 8.705 1.00 0.72 N ATOM 765 CA GLU A 42 2.870 -2.740 7.849 1.00 0.97 C ATOM 766 C GLU A 42 3.168 -3.862 6.855 1.00 1.00 C ATOM 767 O GLU A 42 3.327 -3.628 5.658 1.00 0.99 O ATOM 768 CB GLU A 42 4.158 -2.444 8.646 1.00 1.40 C ATOM 769 CG GLU A 42 3.967 -1.894 10.060 1.00 2.03 C ATOM 770 CD GLU A 42 3.764 -3.042 11.034 1.00 2.77 C ATOM 771 OE1 GLU A 42 4.787 -3.636 11.436 1.00 3.49 O ATOM 772 OE2 GLU A 42 2.579 -3.372 11.245 1.00 4.04 O ATOM 0 H GLU A 42 1.974 -3.152 9.693 1.00 0.72 H new ATOM 0 HA GLU A 42 2.575 -1.833 7.321 1.00 0.97 H new ATOM 0 HB2 GLU A 42 4.739 -3.364 8.712 1.00 1.40 H new ATOM 0 HB3 GLU A 42 4.755 -1.730 8.079 1.00 1.40 H new ATOM 0 HG2 GLU A 42 4.837 -1.306 10.352 1.00 2.03 H new ATOM 0 HG3 GLU A 42 3.107 -1.225 10.087 1.00 2.03 H new ATOM 779 N ARG A 43 3.301 -5.069 7.407 1.00 1.21 N ATOM 780 CA ARG A 43 3.157 -6.340 6.716 1.00 1.08 C ATOM 781 C ARG A 43 2.059 -6.334 5.634 1.00 0.96 C ATOM 782 O ARG A 43 2.356 -6.557 4.465 1.00 0.99 O ATOM 783 CB ARG A 43 2.837 -7.437 7.747 1.00 1.21 C ATOM 784 CG ARG A 43 3.631 -7.358 9.066 1.00 2.97 C ATOM 785 CD ARG A 43 4.732 -8.441 8.977 1.00 3.68 C ATOM 786 NE ARG A 43 5.725 -8.313 10.058 1.00 5.11 N ATOM 787 CZ ARG A 43 5.490 -8.552 11.358 1.00 5.90 C ATOM 788 NH1 ARG A 43 4.322 -9.080 11.730 1.00 5.75 N ATOM 789 NH2 ARG A 43 6.422 -8.261 12.273 1.00 7.42 N ATOM 0 H ARG A 43 3.523 -5.186 8.396 1.00 1.21 H new ATOM 0 HA ARG A 43 4.101 -6.530 6.206 1.00 1.08 H new ATOM 0 HB2 ARG A 43 1.773 -7.393 7.980 1.00 1.21 H new ATOM 0 HB3 ARG A 43 3.023 -8.408 7.288 1.00 1.21 H new ATOM 0 HG2 ARG A 43 4.069 -6.369 9.197 1.00 2.97 H new ATOM 0 HG3 ARG A 43 2.980 -7.535 9.922 1.00 2.97 H new ATOM 0 HD2 ARG A 43 4.273 -9.429 9.022 1.00 3.68 H new ATOM 0 HD3 ARG A 43 5.235 -8.367 8.013 1.00 3.68 H new ATOM 0 HE ARG A 43 6.666 -8.019 9.798 1.00 5.11 H new ATOM 0 HH11 ARG A 43 3.615 -9.299 11.028 1.00 5.75 H new ATOM 0 HH12 ARG A 43 4.137 -9.264 12.716 1.00 5.75 H new ATOM 0 HH21 ARG A 43 7.313 -7.857 11.983 1.00 7.42 H new ATOM 0 HH22 ARG A 43 6.242 -8.443 13.260 1.00 7.42 H new ATOM 803 N GLN A 44 0.787 -6.133 6.009 1.00 0.81 N ATOM 804 CA GLN A 44 -0.335 -6.271 5.081 1.00 0.73 C ATOM 805 C GLN A 44 -0.179 -5.307 3.912 1.00 0.59 C ATOM 806 O GLN A 44 -0.266 -5.698 2.748 1.00 0.65 O ATOM 807 CB GLN A 44 -1.680 -6.009 5.771 1.00 0.70 C ATOM 808 CG GLN A 44 -2.077 -7.113 6.755 1.00 1.35 C ATOM 809 CD GLN A 44 -3.591 -7.170 6.931 1.00 1.64 C ATOM 810 OE1 GLN A 44 -4.104 -6.775 7.969 1.00 3.20 O ATOM 811 NE2 GLN A 44 -4.313 -7.640 5.915 1.00 1.80 N ATOM 0 H GLN A 44 0.513 -5.873 6.956 1.00 0.81 H new ATOM 0 HA GLN A 44 -0.327 -7.299 4.718 1.00 0.73 H new ATOM 0 HB2 GLN A 44 -1.630 -5.058 6.302 1.00 0.70 H new ATOM 0 HB3 GLN A 44 -2.457 -5.910 5.013 1.00 0.70 H new ATOM 0 HG2 GLN A 44 -1.713 -8.075 6.394 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -1.602 -6.934 7.719 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -3.849 -7.960 5.065 1.00 1.80 H new ATOM 0 HE22 GLN A 44 -5.330 -7.679 5.987 1.00 1.80 H new ATOM 820 N ILE A 45 0.056 -4.037 4.239 1.00 0.50 N ATOM 821 CA ILE A 45 0.262 -3.012 3.236 1.00 0.48 C ATOM 822 C ILE A 45 1.435 -3.388 2.344 1.00 0.54 C ATOM 823 O ILE A 45 1.319 -3.308 1.121 1.00 0.50 O ATOM 824 CB ILE A 45 0.403 -1.642 3.918 1.00 0.69 C ATOM 825 CG1 ILE A 45 -1.027 -1.224 4.286 1.00 1.13 C ATOM 826 CG2 ILE A 45 1.101 -0.605 3.025 1.00 0.66 C ATOM 827 CD1 ILE A 45 -1.129 0.166 4.904 1.00 0.79 C ATOM 0 H ILE A 45 0.107 -3.699 5.200 1.00 0.50 H new ATOM 0 HA ILE A 45 -0.603 -2.936 2.577 1.00 0.48 H new ATOM 0 HB ILE A 45 1.042 -1.705 4.799 1.00 0.69 H new ATOM 0 HG12 ILE A 45 -1.646 -1.258 3.390 1.00 1.13 H new ATOM 0 HG13 ILE A 45 -1.438 -1.952 4.985 1.00 1.13 H new ATOM 0 HG21 ILE A 45 1.173 0.344 3.557 1.00 0.66 H new ATOM 0 HG22 ILE A 45 2.101 -0.957 2.773 1.00 0.66 H new ATOM 0 HG23 ILE A 45 0.524 -0.465 2.111 1.00 0.66 H new ATOM 0 HD11 ILE A 45 -2.171 0.386 5.135 1.00 0.79 H new ATOM 0 HD12 ILE A 45 -0.539 0.201 5.820 1.00 0.79 H new ATOM 0 HD13 ILE A 45 -0.750 0.906 4.199 1.00 0.79 H new ATOM 839 N LYS A 46 2.553 -3.824 2.934 1.00 0.66 N ATOM 840 CA LYS A 46 3.674 -4.301 2.145 1.00 0.71 C ATOM 841 C LYS A 46 3.211 -5.385 1.170 1.00 0.65 C ATOM 842 O LYS A 46 3.472 -5.257 -0.018 1.00 0.67 O ATOM 843 CB LYS A 46 4.844 -4.769 3.027 1.00 0.84 C ATOM 844 CG LYS A 46 5.948 -5.505 2.242 1.00 0.56 C ATOM 845 CD LYS A 46 6.540 -4.713 1.059 1.00 2.56 C ATOM 846 CE LYS A 46 7.474 -3.577 1.497 1.00 3.60 C ATOM 847 NZ LYS A 46 8.811 -4.085 1.873 1.00 3.86 N ATOM 0 H LYS A 46 2.697 -3.853 3.943 1.00 0.66 H new ATOM 0 HA LYS A 46 4.058 -3.466 1.559 1.00 0.71 H new ATOM 0 HB2 LYS A 46 5.280 -3.905 3.528 1.00 0.84 H new ATOM 0 HB3 LYS A 46 4.461 -5.429 3.805 1.00 0.84 H new ATOM 0 HG2 LYS A 46 6.754 -5.760 2.930 1.00 0.56 H new ATOM 0 HG3 LYS A 46 5.542 -6.444 1.865 1.00 0.56 H new ATOM 0 HD2 LYS A 46 7.089 -5.397 0.411 1.00 2.56 H new ATOM 0 HD3 LYS A 46 5.726 -4.297 0.466 1.00 2.56 H new ATOM 0 HE2 LYS A 46 7.573 -2.854 0.687 1.00 3.60 H new ATOM 0 HE3 LYS A 46 7.034 -3.049 2.343 1.00 3.60 H new ATOM 0 HZ1 LYS A 46 9.415 -3.290 2.163 1.00 3.86 H new ATOM 0 HZ2 LYS A 46 8.718 -4.756 2.662 1.00 3.86 H new ATOM 0 HZ3 LYS A 46 9.241 -4.567 1.058 1.00 3.86 H new ATOM 861 N ILE A 47 2.552 -6.441 1.651 1.00 0.69 N ATOM 862 CA ILE A 47 2.096 -7.548 0.813 1.00 0.80 C ATOM 863 C ILE A 47 1.239 -7.023 -0.344 1.00 0.69 C ATOM 864 O ILE A 47 1.511 -7.338 -1.505 1.00 0.75 O ATOM 865 CB ILE A 47 1.367 -8.599 1.675 1.00 0.96 C ATOM 866 CG1 ILE A 47 2.335 -9.296 2.655 1.00 1.17 C ATOM 867 CG2 ILE A 47 0.601 -9.625 0.823 1.00 1.21 C ATOM 868 CD1 ILE A 47 3.196 -10.404 2.040 1.00 2.33 C ATOM 0 H ILE A 47 2.319 -6.551 2.638 1.00 0.69 H new ATOM 0 HA ILE A 47 2.954 -8.047 0.363 1.00 0.80 H new ATOM 0 HB ILE A 47 0.625 -8.060 2.264 1.00 0.96 H new ATOM 0 HG12 ILE A 47 2.994 -8.543 3.088 1.00 1.17 H new ATOM 0 HG13 ILE A 47 1.755 -9.721 3.474 1.00 1.17 H new ATOM 0 HG21 ILE A 47 0.105 -10.343 1.476 1.00 1.21 H new ATOM 0 HG22 ILE A 47 -0.145 -9.110 0.217 1.00 1.21 H new ATOM 0 HG23 ILE A 47 1.299 -10.150 0.171 1.00 1.21 H new ATOM 0 HD11 ILE A 47 3.842 -10.831 2.807 1.00 2.33 H new ATOM 0 HD12 ILE A 47 2.551 -11.183 1.633 1.00 2.33 H new ATOM 0 HD13 ILE A 47 3.809 -9.987 1.241 1.00 2.33 H new ATOM 880 N TRP A 48 0.227 -6.202 -0.044 1.00 0.59 N ATOM 881 CA TRP A 48 -0.616 -5.605 -1.072 1.00 0.58 C ATOM 882 C TRP A 48 0.245 -4.868 -2.108 1.00 0.48 C ATOM 883 O TRP A 48 0.150 -5.131 -3.308 1.00 0.55 O ATOM 884 CB TRP A 48 -1.671 -4.692 -0.433 1.00 0.59 C ATOM 885 CG TRP A 48 -2.675 -4.137 -1.398 1.00 0.72 C ATOM 886 CD1 TRP A 48 -3.881 -4.678 -1.680 1.00 1.09 C ATOM 887 CD2 TRP A 48 -2.544 -2.977 -2.274 1.00 0.61 C ATOM 888 NE1 TRP A 48 -4.497 -3.945 -2.673 1.00 1.19 N ATOM 889 CE2 TRP A 48 -3.711 -2.889 -3.088 1.00 0.90 C ATOM 890 CE3 TRP A 48 -1.552 -1.992 -2.468 1.00 0.43 C ATOM 891 CZ2 TRP A 48 -3.875 -1.888 -4.059 1.00 0.92 C ATOM 892 CZ3 TRP A 48 -1.695 -0.998 -3.449 1.00 0.51 C ATOM 893 CH2 TRP A 48 -2.853 -0.945 -4.243 1.00 0.69 C ATOM 0 H TRP A 48 -0.025 -5.938 0.909 1.00 0.59 H new ATOM 0 HA TRP A 48 -1.151 -6.393 -1.602 1.00 0.58 H new ATOM 0 HB2 TRP A 48 -2.198 -5.252 0.340 1.00 0.59 H new ATOM 0 HB3 TRP A 48 -1.165 -3.864 0.063 1.00 0.59 H new ATOM 0 HD1 TRP A 48 -4.299 -5.551 -1.201 1.00 1.09 H new ATOM 0 HE1 TRP A 48 -5.419 -4.157 -3.054 1.00 1.19 H new ATOM 0 HE3 TRP A 48 -0.666 -2.003 -1.850 1.00 0.43 H new ATOM 0 HZ2 TRP A 48 -4.774 -1.845 -4.655 1.00 0.92 H new ATOM 0 HZ3 TRP A 48 -0.911 -0.270 -3.594 1.00 0.51 H new ATOM 0 HH2 TRP A 48 -2.956 -0.177 -4.996 1.00 0.69 H new ATOM 904 N PHE A 49 1.120 -3.973 -1.638 1.00 0.39 N ATOM 905 CA PHE A 49 2.066 -3.249 -2.484 1.00 0.40 C ATOM 906 C PHE A 49 2.921 -4.203 -3.317 1.00 0.50 C ATOM 907 O PHE A 49 3.207 -3.921 -4.477 1.00 0.56 O ATOM 908 CB PHE A 49 2.981 -2.355 -1.633 1.00 0.47 C ATOM 909 CG PHE A 49 2.610 -0.888 -1.636 1.00 0.54 C ATOM 910 CD1 PHE A 49 1.584 -0.414 -0.800 1.00 1.78 C ATOM 911 CD2 PHE A 49 3.363 0.021 -2.403 1.00 2.08 C ATOM 912 CE1 PHE A 49 1.326 0.965 -0.721 1.00 1.79 C ATOM 913 CE2 PHE A 49 3.097 1.397 -2.324 1.00 2.10 C ATOM 914 CZ PHE A 49 2.071 1.868 -1.493 1.00 0.68 C ATOM 0 H PHE A 49 1.190 -3.731 -0.650 1.00 0.39 H new ATOM 0 HA PHE A 49 1.480 -2.628 -3.162 1.00 0.40 H new ATOM 0 HB2 PHE A 49 2.967 -2.717 -0.605 1.00 0.47 H new ATOM 0 HB3 PHE A 49 4.005 -2.458 -1.993 1.00 0.47 H new ATOM 0 HD1 PHE A 49 0.995 -1.109 -0.219 1.00 1.78 H new ATOM 0 HD2 PHE A 49 4.146 -0.341 -3.053 1.00 2.08 H new ATOM 0 HE1 PHE A 49 0.551 1.331 -0.063 1.00 1.79 H new ATOM 0 HE2 PHE A 49 3.684 2.094 -2.904 1.00 2.10 H new ATOM 0 HZ PHE A 49 1.855 2.925 -1.447 1.00 0.68 H new ATOM 924 N GLN A 50 3.376 -5.302 -2.718 1.00 0.58 N ATOM 925 CA GLN A 50 4.256 -6.272 -3.341 1.00 0.82 C ATOM 926 C GLN A 50 3.552 -6.864 -4.555 1.00 0.86 C ATOM 927 O GLN A 50 4.086 -6.863 -5.663 1.00 0.92 O ATOM 928 CB GLN A 50 4.626 -7.358 -2.320 1.00 0.99 C ATOM 929 CG GLN A 50 5.977 -7.994 -2.634 1.00 1.11 C ATOM 930 CD GLN A 50 6.299 -9.078 -1.614 1.00 1.25 C ATOM 931 OE1 GLN A 50 7.044 -8.838 -0.668 1.00 2.02 O ATOM 932 NE2 GLN A 50 5.726 -10.264 -1.786 1.00 2.00 N ATOM 0 H GLN A 50 3.132 -5.543 -1.758 1.00 0.58 H new ATOM 0 HA GLN A 50 5.179 -5.796 -3.672 1.00 0.82 H new ATOM 0 HB2 GLN A 50 4.652 -6.924 -1.321 1.00 0.99 H new ATOM 0 HB3 GLN A 50 3.855 -8.128 -2.313 1.00 0.99 H new ATOM 0 HG2 GLN A 50 5.962 -8.421 -3.637 1.00 1.11 H new ATOM 0 HG3 GLN A 50 6.757 -7.232 -2.624 1.00 1.11 H new ATOM 0 HE21 GLN A 50 5.113 -10.423 -2.586 1.00 2.00 H new ATOM 0 HE22 GLN A 50 5.899 -11.016 -1.118 1.00 2.00 H new ATOM 941 N ASN A 51 2.326 -7.334 -4.327 1.00 0.90 N ATOM 942 CA ASN A 51 1.459 -7.852 -5.371 1.00 1.00 C ATOM 943 C ASN A 51 1.263 -6.778 -6.437 1.00 0.86 C ATOM 944 O ASN A 51 1.406 -7.042 -7.627 1.00 0.89 O ATOM 945 CB ASN A 51 0.116 -8.267 -4.745 1.00 1.13 C ATOM 946 CG ASN A 51 -0.450 -9.542 -5.357 1.00 1.31 C ATOM 947 OD1 ASN A 51 -0.288 -9.804 -6.545 1.00 1.52 O ATOM 948 ND2 ASN A 51 -1.107 -10.355 -4.533 1.00 1.44 N ATOM 0 H ASN A 51 1.907 -7.364 -3.398 1.00 0.90 H new ATOM 0 HA ASN A 51 1.906 -8.727 -5.843 1.00 1.00 H new ATOM 0 HB2 ASN A 51 0.249 -8.412 -3.673 1.00 1.13 H new ATOM 0 HB3 ASN A 51 -0.604 -7.458 -4.871 1.00 1.13 H new ATOM 0 HD21 ASN A 51 -1.496 -11.230 -4.883 1.00 1.44 H new ATOM 0 HD22 ASN A 51 -1.221 -10.103 -3.551 1.00 1.44 H new ATOM 955 N ARG A 52 0.914 -5.557 -6.021 1.00 0.75 N ATOM 956 CA ARG A 52 0.655 -4.477 -6.960 1.00 0.67 C ATOM 957 C ARG A 52 1.900 -4.217 -7.823 1.00 0.63 C ATOM 958 O ARG A 52 1.773 -4.036 -9.028 1.00 0.58 O ATOM 959 CB ARG A 52 0.127 -3.235 -6.217 1.00 0.63 C ATOM 960 CG ARG A 52 -0.552 -2.175 -7.107 1.00 0.82 C ATOM 961 CD ARG A 52 -1.756 -2.705 -7.901 1.00 1.38 C ATOM 962 NE ARG A 52 -2.532 -1.618 -8.544 1.00 1.63 N ATOM 963 CZ ARG A 52 -2.929 -1.549 -9.831 1.00 2.63 C ATOM 964 NH1 ARG A 52 -2.515 -2.446 -10.735 1.00 3.51 N ATOM 965 NH2 ARG A 52 -3.756 -0.584 -10.234 1.00 3.31 N ATOM 0 H ARG A 52 0.806 -5.298 -5.040 1.00 0.75 H new ATOM 0 HA ARG A 52 -0.136 -4.762 -7.654 1.00 0.67 H new ATOM 0 HB2 ARG A 52 -0.586 -3.561 -5.460 1.00 0.63 H new ATOM 0 HB3 ARG A 52 0.958 -2.766 -5.691 1.00 0.63 H new ATOM 0 HG2 ARG A 52 -0.880 -1.345 -6.481 1.00 0.82 H new ATOM 0 HG3 ARG A 52 0.184 -1.776 -7.805 1.00 0.82 H new ATOM 0 HD2 ARG A 52 -1.407 -3.399 -8.665 1.00 1.38 H new ATOM 0 HD3 ARG A 52 -2.409 -3.268 -7.234 1.00 1.38 H new ATOM 0 HE ARG A 52 -2.795 -0.835 -7.946 1.00 1.63 H new ATOM 0 HH11 ARG A 52 -1.887 -3.200 -10.455 1.00 3.51 H new ATOM 0 HH12 ARG A 52 -2.827 -2.376 -11.703 1.00 3.51 H new ATOM 0 HH21 ARG A 52 -4.094 0.110 -9.567 1.00 3.31 H new ATOM 0 HH22 ARG A 52 -4.051 -0.540 -11.209 1.00 3.31 H new ATOM 979 N ARG A 53 3.098 -4.224 -7.220 1.00 0.71 N ATOM 980 CA ARG A 53 4.383 -4.099 -7.911 1.00 0.69 C ATOM 981 C ARG A 53 4.586 -5.237 -8.909 1.00 0.69 C ATOM 982 O ARG A 53 4.956 -4.998 -10.059 1.00 0.70 O ATOM 983 CB ARG A 53 5.569 -4.062 -6.920 1.00 0.98 C ATOM 984 CG ARG A 53 6.075 -2.640 -6.631 1.00 1.26 C ATOM 985 CD ARG A 53 7.608 -2.557 -6.575 1.00 1.61 C ATOM 986 NE ARG A 53 8.174 -3.293 -5.433 1.00 1.89 N ATOM 987 CZ ARG A 53 9.492 -3.457 -5.213 1.00 2.59 C ATOM 988 NH1 ARG A 53 10.381 -3.014 -6.109 1.00 3.01 N ATOM 989 NH2 ARG A 53 9.919 -4.064 -4.101 1.00 3.79 N ATOM 0 H ARG A 53 3.199 -4.320 -6.210 1.00 0.71 H new ATOM 0 HA ARG A 53 4.357 -3.152 -8.450 1.00 0.69 H new ATOM 0 HB2 ARG A 53 5.266 -4.530 -5.983 1.00 0.98 H new ATOM 0 HB3 ARG A 53 6.389 -4.657 -7.323 1.00 0.98 H new ATOM 0 HG2 ARG A 53 5.706 -1.964 -7.402 1.00 1.26 H new ATOM 0 HG3 ARG A 53 5.662 -2.297 -5.682 1.00 1.26 H new ATOM 0 HD2 ARG A 53 8.024 -2.955 -7.501 1.00 1.61 H new ATOM 0 HD3 ARG A 53 7.909 -1.511 -6.514 1.00 1.61 H new ATOM 0 HE ARG A 53 7.525 -3.706 -4.764 1.00 1.89 H new ATOM 0 HH11 ARG A 53 10.060 -2.551 -6.960 1.00 3.01 H new ATOM 0 HH12 ARG A 53 11.379 -3.139 -5.941 1.00 3.01 H new ATOM 0 HH21 ARG A 53 9.245 -4.405 -3.415 1.00 3.79 H new ATOM 0 HH22 ARG A 53 10.919 -4.186 -3.938 1.00 3.79 H new ATOM 1003 N MET A 54 4.373 -6.475 -8.461 1.00 0.85 N ATOM 1004 CA MET A 54 4.433 -7.639 -9.328 1.00 0.92 C ATOM 1005 C MET A 54 3.517 -7.421 -10.537 1.00 0.75 C ATOM 1006 O MET A 54 3.947 -7.565 -11.684 1.00 0.78 O ATOM 1007 CB MET A 54 4.108 -8.903 -8.512 1.00 1.12 C ATOM 1008 CG MET A 54 3.750 -10.089 -9.411 1.00 1.32 C ATOM 1009 SD MET A 54 4.021 -11.744 -8.731 1.00 1.84 S ATOM 1010 CE MET A 54 2.523 -11.960 -7.748 1.00 2.17 C ATOM 0 H MET A 54 4.155 -6.692 -7.489 1.00 0.85 H new ATOM 0 HA MET A 54 5.437 -7.783 -9.727 1.00 0.92 H new ATOM 0 HB2 MET A 54 4.965 -9.164 -7.891 1.00 1.12 H new ATOM 0 HB3 MET A 54 3.277 -8.696 -7.837 1.00 1.12 H new ATOM 0 HG2 MET A 54 2.698 -10.002 -9.684 1.00 1.32 H new ATOM 0 HG3 MET A 54 4.326 -10.002 -10.332 1.00 1.32 H new ATOM 0 HE1 MET A 54 2.543 -12.937 -7.265 1.00 2.17 H new ATOM 0 HE2 MET A 54 2.471 -11.180 -6.988 1.00 2.17 H new ATOM 0 HE3 MET A 54 1.649 -11.894 -8.397 1.00 2.17 H new ATOM 1020 N LYS A 55 2.266 -7.027 -10.288 1.00 0.67 N ATOM 1021 CA LYS A 55 1.324 -6.761 -11.359 1.00 0.67 C ATOM 1022 C LYS A 55 1.810 -5.603 -12.234 1.00 0.60 C ATOM 1023 O LYS A 55 1.696 -5.678 -13.449 1.00 0.74 O ATOM 1024 CB LYS A 55 -0.095 -6.530 -10.821 1.00 0.83 C ATOM 1025 CG LYS A 55 -1.109 -6.629 -11.980 1.00 1.13 C ATOM 1026 CD LYS A 55 -2.178 -7.712 -11.747 1.00 1.59 C ATOM 1027 CE LYS A 55 -3.374 -7.231 -10.911 1.00 2.45 C ATOM 1028 NZ LYS A 55 -4.233 -6.288 -11.661 1.00 3.18 N ATOM 0 H LYS A 55 1.889 -6.887 -9.351 1.00 0.67 H new ATOM 0 HA LYS A 55 1.272 -7.647 -11.992 1.00 0.67 H new ATOM 0 HB2 LYS A 55 -0.329 -7.269 -10.055 1.00 0.83 H new ATOM 0 HB3 LYS A 55 -0.161 -5.550 -10.349 1.00 0.83 H new ATOM 0 HG2 LYS A 55 -1.599 -5.664 -12.112 1.00 1.13 H new ATOM 0 HG3 LYS A 55 -0.576 -6.845 -12.906 1.00 1.13 H new ATOM 0 HD2 LYS A 55 -2.540 -8.066 -12.712 1.00 1.59 H new ATOM 0 HD3 LYS A 55 -1.716 -8.564 -11.248 1.00 1.59 H new ATOM 0 HE2 LYS A 55 -3.967 -8.091 -10.598 1.00 2.45 H new ATOM 0 HE3 LYS A 55 -3.011 -6.747 -10.004 1.00 2.45 H new ATOM 0 HZ1 LYS A 55 -5.088 -6.081 -11.106 1.00 3.18 H new ATOM 0 HZ2 LYS A 55 -3.711 -5.406 -11.835 1.00 3.18 H new ATOM 0 HZ3 LYS A 55 -4.505 -6.714 -12.570 1.00 3.18 H new ATOM 1042 N TRP A 56 2.362 -4.544 -11.642 1.00 0.57 N ATOM 1043 CA TRP A 56 3.006 -3.466 -12.379 1.00 0.61 C ATOM 1044 C TRP A 56 3.982 -3.983 -13.439 1.00 0.80 C ATOM 1045 O TRP A 56 3.780 -3.711 -14.611 1.00 1.01 O ATOM 1046 CB TRP A 56 3.677 -2.484 -11.415 1.00 0.64 C ATOM 1047 CG TRP A 56 3.529 -1.044 -11.783 1.00 0.72 C ATOM 1048 CD1 TRP A 56 2.370 -0.356 -11.836 1.00 0.85 C ATOM 1049 CD2 TRP A 56 4.550 -0.140 -12.302 1.00 0.90 C ATOM 1050 NE1 TRP A 56 2.618 0.936 -12.249 1.00 1.04 N ATOM 1051 CE2 TRP A 56 3.939 1.113 -12.593 1.00 1.07 C ATOM 1052 CE3 TRP A 56 5.920 -0.270 -12.615 1.00 1.08 C ATOM 1053 CZ2 TRP A 56 4.652 2.187 -13.143 1.00 1.33 C ATOM 1054 CZ3 TRP A 56 6.629 0.778 -13.235 1.00 1.39 C ATOM 1055 CH2 TRP A 56 6.004 2.013 -13.477 1.00 1.47 C ATOM 0 H TRP A 56 2.373 -4.413 -10.631 1.00 0.57 H new ATOM 0 HA TRP A 56 2.228 -2.930 -12.923 1.00 0.61 H new ATOM 0 HB2 TRP A 56 3.262 -2.634 -10.418 1.00 0.64 H new ATOM 0 HB3 TRP A 56 4.739 -2.722 -11.357 1.00 0.64 H new ATOM 0 HD1 TRP A 56 1.397 -0.756 -11.592 1.00 0.85 H new ATOM 0 HE1 TRP A 56 1.911 1.669 -12.294 1.00 1.04 H new ATOM 0 HE3 TRP A 56 6.434 -1.189 -12.375 1.00 1.08 H new ATOM 0 HZ2 TRP A 56 4.167 3.138 -13.308 1.00 1.33 H new ATOM 0 HZ3 TRP A 56 7.659 0.631 -13.526 1.00 1.39 H new ATOM 0 HH2 TRP A 56 6.562 2.825 -13.918 1.00 1.47 H new