USER MOD reduce.3.24.130724 H: found=0, std=0, add=424, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 425 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 77 ASN : amide:sc= 0.695 K(o=1.9,f=-2.2) USER MOD Set 1.2: A 78 THR OG1 : rot 82:sc= 1.23 USER MOD Set 2.1: A 22 GLN :FLIP amide:sc= 0.366 F(o=-2.2!,f=0.75) USER MOD Set 2.2: A 28 TYR OH : rot -2:sc= 0.387 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -177:sc= 1.2 (180deg=1.11) USER MOD Single : A 23 SER OG : rot 180:sc= 0.014 USER MOD Single : A 25 ASN :FLIP amide:sc= 0.984 F(o=-0.052,f=0.98) USER MOD Single : A 31 ASN : amide:sc= -0.433 K(o=-0.43,f=-0.95) USER MOD Single : A 32 HIS : no HD1:sc= -0.176 X(o=-0.18,f=-0.19) USER MOD Single : A 33 LYS NZ :NH3+ 166:sc= -0.0322 (180deg=-0.24) USER MOD Single : A 34 ASN :FLIP amide:sc=-0.000936 F(o=-1,f=-0.00094) USER MOD Single : A 36 THR OG1 : rot 140:sc= -1.78! USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 127:sc= 1.72 USER MOD Single : A 76 HIS : no HD1:sc= -0.255 K(o=-0.25,f=-1.1) USER MOD Single : A 81 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 THR OG1 : rot -24:sc= 0.452 USER MOD ----------------------------------------------------------------- ATOM 186 N PRO A 14 -4.362 4.817 3.738 1.00 2.96 N ATOM 187 CA PRO A 14 -4.187 4.331 5.117 1.00 3.12 C ATOM 188 C PRO A 14 -4.124 5.467 6.151 1.00 3.16 C ATOM 189 O PRO A 14 -3.410 5.368 7.153 1.00 3.95 O ATOM 190 CB PRO A 14 -2.847 3.581 5.080 1.00 3.21 C ATOM 191 CG PRO A 14 -2.509 3.424 3.638 1.00 3.04 C ATOM 192 CD PRO A 14 -3.169 4.565 2.925 1.00 2.83 C ATOM 0 HA PRO A 14 -5.032 3.714 5.423 1.00 3.12 H new ATOM 0 HB2 PRO A 14 -2.072 4.139 5.605 1.00 3.21 H new ATOM 0 HB3 PRO A 14 -2.928 2.611 5.570 1.00 3.21 H new ATOM 0 HG2 PRO A 14 -1.430 3.443 3.487 1.00 3.04 H new ATOM 0 HG3 PRO A 14 -2.867 2.468 3.257 1.00 3.04 H new ATOM 0 HD2 PRO A 14 -2.521 5.440 2.878 1.00 2.83 H new ATOM 0 HD3 PRO A 14 -3.428 4.304 1.899 1.00 2.83 H new ATOM 200 N ASP A 15 -4.942 6.496 5.932 1.00 2.58 N ATOM 201 CA ASP A 15 -5.096 7.621 6.857 1.00 2.76 C ATOM 202 C ASP A 15 -3.764 8.321 7.142 1.00 2.80 C ATOM 203 O ASP A 15 -3.435 8.622 8.289 1.00 3.20 O ATOM 204 CB ASP A 15 -5.759 7.157 8.161 1.00 2.91 C ATOM 205 CG ASP A 15 -6.255 8.313 9.009 1.00 3.39 C ATOM 206 OD1 ASP A 15 -7.056 9.131 8.503 1.00 3.44 O ATOM 207 OD2 ASP A 15 -5.865 8.401 10.192 1.00 4.04 O ATOM 0 H ASP A 15 -5.524 6.574 5.098 1.00 2.58 H new ATOM 0 HA ASP A 15 -5.744 8.353 6.375 1.00 2.76 H new ATOM 0 HB2 ASP A 15 -6.596 6.500 7.924 1.00 2.91 H new ATOM 0 HB3 ASP A 15 -5.045 6.569 8.738 1.00 2.91 H new ATOM 212 N GLY A 16 -3.004 8.578 6.091 1.00 2.64 N ATOM 213 CA GLY A 16 -1.728 9.253 6.236 1.00 2.83 C ATOM 214 C GLY A 16 -0.968 9.247 4.932 1.00 2.74 C ATOM 215 O GLY A 16 -0.516 10.289 4.453 1.00 2.98 O ATOM 0 H GLY A 16 -3.248 8.330 5.132 1.00 2.64 H new ATOM 0 HA2 GLY A 16 -1.890 10.280 6.563 1.00 2.83 H new ATOM 0 HA3 GLY A 16 -1.137 8.762 7.009 1.00 2.83 H new ATOM 219 N TRP A 17 -0.984 8.092 4.292 1.00 2.43 N ATOM 220 CA TRP A 17 -0.470 7.926 2.961 1.00 2.32 C ATOM 221 C TRP A 17 -1.654 7.685 2.028 1.00 2.41 C ATOM 222 O TRP A 17 -2.742 7.373 2.502 1.00 2.63 O ATOM 223 CB TRP A 17 0.510 6.752 2.954 1.00 2.37 C ATOM 224 CG TRP A 17 0.515 5.976 1.685 1.00 2.21 C ATOM 225 CD1 TRP A 17 -0.095 4.785 1.477 1.00 2.46 C ATOM 226 CD2 TRP A 17 1.164 6.319 0.460 1.00 2.15 C ATOM 227 NE1 TRP A 17 0.110 4.377 0.190 1.00 2.74 N ATOM 228 CE2 TRP A 17 0.890 5.289 -0.446 1.00 2.55 C ATOM 229 CE3 TRP A 17 1.945 7.393 0.040 1.00 2.02 C ATOM 230 CZ2 TRP A 17 1.364 5.303 -1.736 1.00 2.86 C ATOM 231 CZ3 TRP A 17 2.419 7.397 -1.232 1.00 2.16 C ATOM 232 CH2 TRP A 17 2.133 6.362 -2.105 1.00 2.62 C ATOM 0 H TRP A 17 -1.362 7.235 4.696 1.00 2.43 H new ATOM 0 HA TRP A 17 0.068 8.811 2.621 1.00 2.32 H new ATOM 0 HB2 TRP A 17 1.515 7.130 3.141 1.00 2.37 H new ATOM 0 HB3 TRP A 17 0.264 6.081 3.777 1.00 2.37 H new ATOM 0 HD1 TRP A 17 -0.660 4.239 2.218 1.00 2.46 H new ATOM 0 HE1 TRP A 17 -0.263 3.524 -0.227 1.00 2.74 H new ATOM 0 HE3 TRP A 17 2.169 8.207 0.713 1.00 2.02 H new ATOM 0 HZ2 TRP A 17 1.135 4.506 -2.428 1.00 2.86 H new ATOM 0 HZ3 TRP A 17 3.030 8.222 -1.568 1.00 2.16 H new ATOM 0 HH2 TRP A 17 2.532 6.396 -3.108 1.00 2.62 H new ATOM 243 N GLU A 18 -1.488 7.947 0.743 1.00 2.32 N ATOM 244 CA GLU A 18 -2.605 7.844 -0.176 1.00 2.54 C ATOM 245 C GLU A 18 -2.137 7.618 -1.597 1.00 2.34 C ATOM 246 O GLU A 18 -1.606 8.523 -2.240 1.00 2.07 O ATOM 247 CB GLU A 18 -3.460 9.110 -0.117 1.00 2.88 C ATOM 248 CG GLU A 18 -4.683 9.054 -1.015 1.00 3.57 C ATOM 249 CD GLU A 18 -5.392 10.387 -1.113 1.00 4.04 C ATOM 250 OE1 GLU A 18 -4.721 11.408 -1.366 1.00 3.72 O ATOM 251 OE2 GLU A 18 -6.620 10.423 -0.895 1.00 4.87 O ATOM 0 H GLU A 18 -0.604 8.228 0.318 1.00 2.32 H new ATOM 0 HA GLU A 18 -3.201 6.985 0.130 1.00 2.54 H new ATOM 0 HB2 GLU A 18 -3.781 9.275 0.912 1.00 2.88 H new ATOM 0 HB3 GLU A 18 -2.848 9.966 -0.402 1.00 2.88 H new ATOM 0 HG2 GLU A 18 -4.383 8.732 -2.012 1.00 3.57 H new ATOM 0 HG3 GLU A 18 -5.376 8.305 -0.633 1.00 3.57 H new ATOM 258 N LYS A 19 -2.432 6.442 -2.116 1.00 2.59 N ATOM 259 CA LYS A 19 -2.172 6.144 -3.507 1.00 2.56 C ATOM 260 C LYS A 19 -3.468 6.292 -4.296 1.00 3.09 C ATOM 261 O LYS A 19 -4.478 5.675 -3.964 1.00 3.59 O ATOM 262 CB LYS A 19 -1.593 4.729 -3.651 1.00 2.67 C ATOM 263 CG LYS A 19 -2.531 3.611 -3.210 1.00 3.13 C ATOM 264 CD LYS A 19 -1.813 2.272 -3.169 1.00 3.46 C ATOM 265 CE LYS A 19 -2.782 1.104 -3.050 1.00 3.61 C ATOM 266 NZ LYS A 19 -3.441 0.783 -4.343 1.00 4.50 N ATOM 0 H LYS A 19 -2.854 5.676 -1.591 1.00 2.59 H new ATOM 0 HA LYS A 19 -1.435 6.842 -3.903 1.00 2.56 H new ATOM 0 HB2 LYS A 19 -1.321 4.567 -4.694 1.00 2.67 H new ATOM 0 HB3 LYS A 19 -0.674 4.666 -3.068 1.00 2.67 H new ATOM 0 HG2 LYS A 19 -2.935 3.840 -2.224 1.00 3.13 H new ATOM 0 HG3 LYS A 19 -3.377 3.552 -3.895 1.00 3.13 H new ATOM 0 HD2 LYS A 19 -1.214 2.155 -4.072 1.00 3.46 H new ATOM 0 HD3 LYS A 19 -1.123 2.257 -2.325 1.00 3.46 H new ATOM 0 HE2 LYS A 19 -2.246 0.226 -2.690 1.00 3.61 H new ATOM 0 HE3 LYS A 19 -3.543 1.340 -2.306 1.00 3.61 H new ATOM 0 HZ1 LYS A 19 -4.091 -0.018 -4.212 1.00 4.50 H new ATOM 0 HZ2 LYS A 19 -3.975 1.611 -4.676 1.00 4.50 H new ATOM 0 HZ3 LYS A 19 -2.719 0.531 -5.048 1.00 4.50 H new ATOM 280 N LYS A 20 -3.493 7.207 -5.246 1.00 3.04 N ATOM 281 CA LYS A 20 -4.725 7.449 -5.988 1.00 3.61 C ATOM 282 C LYS A 20 -4.487 7.341 -7.484 1.00 3.64 C ATOM 283 O LYS A 20 -3.670 8.072 -8.044 1.00 3.30 O ATOM 284 CB LYS A 20 -5.289 8.828 -5.647 1.00 3.82 C ATOM 285 CG LYS A 20 -6.748 9.002 -6.035 1.00 4.51 C ATOM 286 CD LYS A 20 -7.266 10.392 -5.690 1.00 4.87 C ATOM 287 CE LYS A 20 -7.061 10.731 -4.216 1.00 5.62 C ATOM 288 NZ LYS A 20 -7.771 9.787 -3.308 1.00 6.54 N ATOM 0 H LYS A 20 -2.698 7.784 -5.521 1.00 3.04 H new ATOM 0 HA LYS A 20 -5.449 6.688 -5.698 1.00 3.61 H new ATOM 0 HB2 LYS A 20 -5.184 8.999 -4.576 1.00 3.82 H new ATOM 0 HB3 LYS A 20 -4.694 9.589 -6.152 1.00 3.82 H new ATOM 0 HG2 LYS A 20 -6.862 8.827 -7.105 1.00 4.51 H new ATOM 0 HG3 LYS A 20 -7.352 8.252 -5.523 1.00 4.51 H new ATOM 0 HD2 LYS A 20 -6.755 11.132 -6.306 1.00 4.87 H new ATOM 0 HD3 LYS A 20 -8.327 10.453 -5.932 1.00 4.87 H new ATOM 0 HE2 LYS A 20 -5.995 10.716 -3.988 1.00 5.62 H new ATOM 0 HE3 LYS A 20 -7.413 11.745 -4.028 1.00 5.62 H new ATOM 0 HZ1 LYS A 20 -7.642 10.091 -2.322 1.00 6.54 H new ATOM 0 HZ2 LYS A 20 -8.785 9.781 -3.538 1.00 6.54 H new ATOM 0 HZ3 LYS A 20 -7.382 8.830 -3.429 1.00 6.54 H new ATOM 302 N ILE A 21 -5.138 6.375 -8.115 1.00 4.13 N ATOM 303 CA ILE A 21 -4.914 6.108 -9.526 1.00 4.31 C ATOM 304 C ILE A 21 -5.764 7.008 -10.433 1.00 4.63 C ATOM 305 O ILE A 21 -6.985 7.097 -10.292 1.00 5.09 O ATOM 306 CB ILE A 21 -5.173 4.616 -9.858 1.00 4.79 C ATOM 307 CG1 ILE A 21 -4.887 4.332 -11.335 1.00 5.07 C ATOM 308 CG2 ILE A 21 -6.598 4.210 -9.494 1.00 5.31 C ATOM 309 CD1 ILE A 21 -5.044 2.876 -11.716 1.00 5.07 C ATOM 0 H ILE A 21 -5.825 5.764 -7.672 1.00 4.13 H new ATOM 0 HA ILE A 21 -3.867 6.338 -9.724 1.00 4.31 H new ATOM 0 HB ILE A 21 -4.491 4.015 -9.256 1.00 4.79 H new ATOM 0 HG12 ILE A 21 -5.558 4.933 -11.948 1.00 5.07 H new ATOM 0 HG13 ILE A 21 -3.871 4.652 -11.567 1.00 5.07 H new ATOM 0 HG21 ILE A 21 -6.750 3.159 -9.738 1.00 5.31 H new ATOM 0 HG22 ILE A 21 -6.758 4.362 -8.427 1.00 5.31 H new ATOM 0 HG23 ILE A 21 -7.305 4.819 -10.057 1.00 5.31 H new ATOM 0 HD11 ILE A 21 -4.825 2.752 -12.777 1.00 5.07 H new ATOM 0 HD12 ILE A 21 -4.353 2.270 -11.130 1.00 5.07 H new ATOM 0 HD13 ILE A 21 -6.067 2.556 -11.517 1.00 5.07 H new ATOM 321 N GLN A 22 -5.102 7.609 -11.408 1.00 4.51 N ATOM 322 CA GLN A 22 -5.752 8.394 -12.448 1.00 4.91 C ATOM 323 C GLN A 22 -6.173 7.455 -13.579 1.00 5.34 C ATOM 324 O GLN A 22 -5.616 6.368 -13.701 1.00 5.26 O ATOM 325 CB GLN A 22 -4.774 9.466 -12.952 1.00 4.62 C ATOM 326 CG GLN A 22 -5.265 10.286 -14.135 1.00 4.92 C ATOM 327 CD GLN A 22 -4.180 11.185 -14.707 1.00 5.22 C ATOM 328 OE1 GLN A 22 -3.010 11.175 -14.086 1.00 5.91 O flip ATOM 329 NE2 GLN A 22 -4.391 11.883 -15.695 1.00 5.09 N flip ATOM 0 H GLN A 22 -4.087 7.566 -11.502 1.00 4.51 H new ATOM 0 HA GLN A 22 -6.639 8.894 -12.060 1.00 4.91 H new ATOM 0 HB2 GLN A 22 -4.548 10.144 -12.129 1.00 4.62 H new ATOM 0 HB3 GLN A 22 -3.839 8.980 -13.230 1.00 4.62 H new ATOM 0 HG2 GLN A 22 -5.625 9.615 -14.915 1.00 4.92 H new ATOM 0 HG3 GLN A 22 -6.112 10.897 -13.824 1.00 4.92 H new ATOM 0 HE21 GLN A 22 -5.305 11.864 -16.147 1.00 5.09 H new ATOM 0 HE22 GLN A 22 -3.652 12.482 -16.064 1.00 5.09 H new ATOM 338 N SER A 23 -7.193 7.836 -14.341 1.00 5.91 N ATOM 339 CA SER A 23 -7.752 6.985 -15.400 1.00 6.43 C ATOM 340 C SER A 23 -6.681 6.437 -16.359 1.00 6.31 C ATOM 341 O SER A 23 -6.782 5.304 -16.828 1.00 6.66 O ATOM 342 CB SER A 23 -8.810 7.769 -16.175 1.00 6.96 C ATOM 343 OG SER A 23 -8.394 9.111 -16.392 1.00 6.98 O ATOM 0 H SER A 23 -7.658 8.739 -14.247 1.00 5.91 H new ATOM 0 HA SER A 23 -8.204 6.118 -14.918 1.00 6.43 H new ATOM 0 HB2 SER A 23 -8.998 7.284 -17.133 1.00 6.96 H new ATOM 0 HB3 SER A 23 -9.750 7.761 -15.623 1.00 6.96 H new ATOM 0 HG SER A 23 -9.087 9.592 -16.891 1.00 6.98 H new ATOM 349 N ASP A 24 -5.645 7.234 -16.624 1.00 5.90 N ATOM 350 CA ASP A 24 -4.545 6.827 -17.513 1.00 5.89 C ATOM 351 C ASP A 24 -3.689 5.724 -16.873 1.00 5.75 C ATOM 352 O ASP A 24 -2.796 5.167 -17.512 1.00 6.08 O ATOM 353 CB ASP A 24 -3.674 8.047 -17.849 1.00 5.59 C ATOM 354 CG ASP A 24 -2.515 7.720 -18.776 1.00 6.11 C ATOM 355 OD1 ASP A 24 -2.756 7.195 -19.885 1.00 6.50 O ATOM 356 OD2 ASP A 24 -1.355 7.994 -18.402 1.00 6.35 O ATOM 0 H ASP A 24 -5.540 8.171 -16.235 1.00 5.90 H new ATOM 0 HA ASP A 24 -4.976 6.424 -18.430 1.00 5.89 H new ATOM 0 HB2 ASP A 24 -4.296 8.813 -18.312 1.00 5.59 H new ATOM 0 HB3 ASP A 24 -3.282 8.471 -16.924 1.00 5.59 H new ATOM 361 N ASN A 25 -4.025 5.404 -15.623 1.00 5.39 N ATOM 362 CA ASN A 25 -3.384 4.330 -14.849 1.00 5.27 C ATOM 363 C ASN A 25 -2.114 4.881 -14.217 1.00 4.75 C ATOM 364 O ASN A 25 -1.127 4.177 -14.023 1.00 4.75 O ATOM 365 CB ASN A 25 -3.092 3.094 -15.716 1.00 5.73 C ATOM 366 CG ASN A 25 -3.000 1.807 -14.918 1.00 5.79 C ATOM 367 OD1 ASN A 25 -3.906 0.883 -15.193 1.00 6.10 O flip ATOM 368 ND2 ASN A 25 -2.122 1.632 -14.073 1.00 5.88 N flip ATOM 0 H ASN A 25 -4.761 5.888 -15.108 1.00 5.39 H new ATOM 0 HA ASN A 25 -4.066 3.996 -14.067 1.00 5.27 H new ATOM 0 HB2 ASN A 25 -3.876 2.992 -16.467 1.00 5.73 H new ATOM 0 HB3 ASN A 25 -2.156 3.248 -16.252 1.00 5.73 H new ATOM 0 HD21 ASN A 25 -1.440 2.367 -13.887 1.00 5.88 H new ATOM 0 HD22 ASN A 25 -2.077 0.752 -13.559 1.00 5.88 H new ATOM 375 N ARG A 26 -2.198 6.135 -13.805 1.00 4.42 N ATOM 376 CA ARG A 26 -1.117 6.774 -13.072 1.00 3.96 C ATOM 377 C ARG A 26 -1.503 6.883 -11.606 1.00 3.59 C ATOM 378 O ARG A 26 -2.457 7.584 -11.275 1.00 3.63 O ATOM 379 CB ARG A 26 -0.839 8.164 -13.651 1.00 3.97 C ATOM 380 CG ARG A 26 -0.599 8.151 -15.152 1.00 4.31 C ATOM 381 CD ARG A 26 0.660 7.381 -15.506 1.00 4.08 C ATOM 382 NE ARG A 26 0.711 7.025 -16.922 1.00 4.30 N ATOM 383 CZ ARG A 26 1.774 6.477 -17.506 1.00 4.23 C ATOM 384 NH1 ARG A 26 2.934 6.425 -16.861 1.00 4.02 N ATOM 385 NH2 ARG A 26 1.694 6.027 -18.751 1.00 4.81 N ATOM 0 H ARG A 26 -3.008 6.734 -13.967 1.00 4.42 H new ATOM 0 HA ARG A 26 -0.211 6.175 -13.163 1.00 3.96 H new ATOM 0 HB2 ARG A 26 -1.683 8.818 -13.430 1.00 3.97 H new ATOM 0 HB3 ARG A 26 0.033 8.590 -13.154 1.00 3.97 H new ATOM 0 HG2 ARG A 26 -1.455 7.702 -15.655 1.00 4.31 H new ATOM 0 HG3 ARG A 26 -0.516 9.175 -15.517 1.00 4.31 H new ATOM 0 HD2 ARG A 26 1.534 7.981 -15.253 1.00 4.08 H new ATOM 0 HD3 ARG A 26 0.710 6.474 -14.903 1.00 4.08 H new ATOM 0 HE ARG A 26 -0.113 7.206 -17.495 1.00 4.30 H new ATOM 0 HH11 ARG A 26 3.010 6.805 -15.918 1.00 4.02 H new ATOM 0 HH12 ARG A 26 3.748 6.005 -17.309 1.00 4.02 H new ATOM 0 HH21 ARG A 26 0.816 6.100 -19.264 1.00 4.81 H new ATOM 0 HH22 ARG A 26 2.511 5.608 -19.195 1.00 4.81 H new ATOM 399 N VAL A 27 -0.787 6.210 -10.730 1.00 3.34 N ATOM 400 CA VAL A 27 -1.101 6.271 -9.316 1.00 3.01 C ATOM 401 C VAL A 27 -0.313 7.395 -8.663 1.00 2.57 C ATOM 402 O VAL A 27 0.877 7.549 -8.900 1.00 2.50 O ATOM 403 CB VAL A 27 -0.803 4.933 -8.607 1.00 3.07 C ATOM 404 CG1 VAL A 27 -1.219 4.989 -7.146 1.00 2.85 C ATOM 405 CG2 VAL A 27 -1.500 3.780 -9.318 1.00 3.60 C ATOM 0 H VAL A 27 0.010 5.619 -10.968 1.00 3.34 H new ATOM 0 HA VAL A 27 -2.169 6.466 -9.217 1.00 3.01 H new ATOM 0 HB VAL A 27 0.273 4.762 -8.648 1.00 3.07 H new ATOM 0 HG11 VAL A 27 -0.999 4.034 -6.668 1.00 2.85 H new ATOM 0 HG12 VAL A 27 -0.669 5.783 -6.641 1.00 2.85 H new ATOM 0 HG13 VAL A 27 -2.288 5.190 -7.080 1.00 2.85 H new ATOM 0 HG21 VAL A 27 -1.277 2.846 -8.802 1.00 3.60 H new ATOM 0 HG22 VAL A 27 -2.577 3.948 -9.314 1.00 3.60 H new ATOM 0 HG23 VAL A 27 -1.146 3.720 -10.347 1.00 3.60 H new ATOM 415 N TYR A 28 -0.974 8.228 -7.898 1.00 2.50 N ATOM 416 CA TYR A 28 -0.265 9.286 -7.219 1.00 2.22 C ATOM 417 C TYR A 28 0.079 8.841 -5.812 1.00 1.94 C ATOM 418 O TYR A 28 -0.652 8.059 -5.206 1.00 2.06 O ATOM 419 CB TYR A 28 -1.093 10.573 -7.180 1.00 2.55 C ATOM 420 CG TYR A 28 -1.240 11.251 -8.524 1.00 2.84 C ATOM 421 CD1 TYR A 28 -1.849 10.606 -9.592 1.00 3.16 C ATOM 422 CD2 TYR A 28 -0.777 12.544 -8.717 1.00 3.17 C ATOM 423 CE1 TYR A 28 -1.987 11.227 -10.815 1.00 3.71 C ATOM 424 CE2 TYR A 28 -0.913 13.174 -9.938 1.00 3.80 C ATOM 425 CZ TYR A 28 -1.519 12.511 -10.982 1.00 4.03 C ATOM 426 OH TYR A 28 -1.664 13.136 -12.197 1.00 4.79 O ATOM 0 H TYR A 28 -1.980 8.198 -7.731 1.00 2.50 H new ATOM 0 HA TYR A 28 0.652 9.498 -7.770 1.00 2.22 H new ATOM 0 HB2 TYR A 28 -2.085 10.343 -6.790 1.00 2.55 H new ATOM 0 HB3 TYR A 28 -0.630 11.270 -6.482 1.00 2.55 H new ATOM 0 HD1 TYR A 28 -2.221 9.600 -9.462 1.00 3.16 H new ATOM 0 HD2 TYR A 28 -0.303 13.066 -7.899 1.00 3.17 H new ATOM 0 HE1 TYR A 28 -2.459 10.710 -11.637 1.00 3.71 H new ATOM 0 HE2 TYR A 28 -0.546 14.181 -10.074 1.00 3.80 H new ATOM 0 HH TYR A 28 -2.093 12.524 -12.831 1.00 4.79 H new ATOM 436 N PHE A 29 1.131 9.415 -5.272 1.00 1.79 N ATOM 437 CA PHE A 29 1.522 9.166 -3.904 1.00 1.73 C ATOM 438 C PHE A 29 1.204 10.413 -3.111 1.00 1.86 C ATOM 439 O PHE A 29 1.575 11.509 -3.537 1.00 2.06 O ATOM 440 CB PHE A 29 3.038 8.918 -3.732 1.00 1.99 C ATOM 441 CG PHE A 29 3.739 7.973 -4.678 1.00 2.13 C ATOM 442 CD1 PHE A 29 3.151 7.680 -5.894 1.00 2.08 C ATOM 443 CD2 PHE A 29 4.883 7.304 -4.321 1.00 2.60 C ATOM 444 CE1 PHE A 29 3.689 6.732 -6.728 1.00 2.45 C ATOM 445 CE2 PHE A 29 5.437 6.370 -5.152 1.00 3.04 C ATOM 446 CZ PHE A 29 5.194 6.432 -6.446 1.00 3.07 C ATOM 0 H PHE A 29 1.738 10.067 -5.769 1.00 1.79 H new ATOM 0 HA PHE A 29 0.990 8.274 -3.572 1.00 1.73 H new ATOM 0 HB2 PHE A 29 3.539 9.884 -3.801 1.00 1.99 H new ATOM 0 HB3 PHE A 29 3.198 8.548 -2.719 1.00 1.99 H new ATOM 0 HD1 PHE A 29 2.255 8.205 -6.192 1.00 2.08 H new ATOM 0 HD2 PHE A 29 5.352 7.518 -3.372 1.00 2.60 H new ATOM 0 HE1 PHE A 29 3.124 6.240 -7.506 1.00 2.45 H new ATOM 0 HE2 PHE A 29 6.067 5.589 -4.752 1.00 3.04 H new ATOM 0 HZ PHE A 29 5.941 6.293 -7.213 1.00 3.07 H new ATOM 456 N VAL A 30 0.687 10.261 -1.907 1.00 1.99 N ATOM 457 CA VAL A 30 0.518 11.402 -1.041 1.00 2.34 C ATOM 458 C VAL A 30 0.685 10.932 0.396 1.00 2.41 C ATOM 459 O VAL A 30 -0.253 10.431 1.008 1.00 2.51 O ATOM 460 CB VAL A 30 -0.874 12.074 -1.198 1.00 2.69 C ATOM 461 CG1 VAL A 30 -1.012 13.246 -0.244 1.00 3.20 C ATOM 462 CG2 VAL A 30 -1.122 12.542 -2.624 1.00 2.66 C ATOM 0 H VAL A 30 0.382 9.371 -1.514 1.00 1.99 H new ATOM 0 HA VAL A 30 1.265 12.148 -1.313 1.00 2.34 H new ATOM 0 HB VAL A 30 -1.622 11.319 -0.956 1.00 2.69 H new ATOM 0 HG11 VAL A 30 -1.993 13.703 -0.369 1.00 3.20 H new ATOM 0 HG12 VAL A 30 -0.904 12.895 0.782 1.00 3.20 H new ATOM 0 HG13 VAL A 30 -0.238 13.983 -0.459 1.00 3.20 H new ATOM 0 HG21 VAL A 30 -2.106 13.006 -2.689 1.00 2.66 H new ATOM 0 HG22 VAL A 30 -0.360 13.268 -2.906 1.00 2.66 H new ATOM 0 HG23 VAL A 30 -1.078 11.688 -3.300 1.00 2.66 H new ATOM 472 N ASN A 31 1.864 11.128 0.947 1.00 2.50 N ATOM 473 CA ASN A 31 2.104 10.798 2.344 1.00 2.69 C ATOM 474 C ASN A 31 2.372 12.080 3.101 1.00 3.18 C ATOM 475 O ASN A 31 3.120 12.924 2.609 1.00 3.52 O ATOM 476 CB ASN A 31 3.292 9.844 2.464 1.00 2.82 C ATOM 477 CG ASN A 31 3.507 9.352 3.879 1.00 3.09 C ATOM 478 OD1 ASN A 31 2.579 8.883 4.534 1.00 3.51 O ATOM 479 ND2 ASN A 31 4.738 9.435 4.354 1.00 3.11 N ATOM 0 H ASN A 31 2.671 11.512 0.455 1.00 2.50 H new ATOM 0 HA ASN A 31 1.231 10.300 2.765 1.00 2.69 H new ATOM 0 HB2 ASN A 31 3.134 8.989 1.807 1.00 2.82 H new ATOM 0 HB3 ASN A 31 4.194 10.349 2.118 1.00 2.82 H new ATOM 0 HD21 ASN A 31 4.945 9.103 5.296 1.00 3.11 H new ATOM 0 HD22 ASN A 31 5.481 9.831 3.778 1.00 3.11 H new ATOM 486 N HIS A 32 1.698 12.318 4.219 1.00 3.31 N ATOM 487 CA HIS A 32 1.840 13.596 4.898 1.00 3.83 C ATOM 488 C HIS A 32 2.753 13.476 6.112 1.00 4.20 C ATOM 489 O HIS A 32 2.646 14.267 7.050 1.00 4.69 O ATOM 490 CB HIS A 32 0.464 14.087 5.362 1.00 3.95 C ATOM 491 CG HIS A 32 -0.563 14.185 4.274 1.00 3.74 C ATOM 492 ND1 HIS A 32 -0.548 15.162 3.307 1.00 4.36 N ATOM 493 CD2 HIS A 32 -1.646 13.416 4.010 1.00 3.38 C ATOM 494 CE1 HIS A 32 -1.579 14.996 2.500 1.00 4.42 C ATOM 495 NE2 HIS A 32 -2.261 13.943 2.904 1.00 3.76 N ATOM 0 H HIS A 32 1.061 11.658 4.666 1.00 3.31 H new ATOM 0 HA HIS A 32 2.280 14.304 4.196 1.00 3.83 H new ATOM 0 HB2 HIS A 32 0.093 13.412 6.134 1.00 3.95 H new ATOM 0 HB3 HIS A 32 0.579 15.067 5.824 1.00 3.95 H new ATOM 0 HD2 HIS A 32 -1.966 12.548 4.568 1.00 3.38 H new ATOM 0 HE1 HIS A 32 -1.823 15.618 1.652 1.00 4.42 H new ATOM 0 HE2 HIS A 32 -3.107 13.580 2.466 1.00 3.76 H new ATOM 504 N LYS A 33 3.649 12.497 6.101 1.00 4.07 N ATOM 505 CA LYS A 33 4.553 12.294 7.226 1.00 4.49 C ATOM 506 C LYS A 33 5.551 13.440 7.295 1.00 4.79 C ATOM 507 O LYS A 33 5.511 14.257 8.214 1.00 5.24 O ATOM 508 CB LYS A 33 5.285 10.956 7.095 1.00 4.49 C ATOM 509 CG LYS A 33 6.132 10.589 8.304 1.00 5.01 C ATOM 510 CD LYS A 33 6.776 9.222 8.136 1.00 4.92 C ATOM 511 CE LYS A 33 7.538 8.799 9.386 1.00 5.03 C ATOM 512 NZ LYS A 33 6.641 8.636 10.560 1.00 5.02 N ATOM 0 H LYS A 33 3.769 11.837 5.333 1.00 4.07 H new ATOM 0 HA LYS A 33 3.970 12.273 8.147 1.00 4.49 H new ATOM 0 HB2 LYS A 33 4.551 10.168 6.927 1.00 4.49 H new ATOM 0 HB3 LYS A 33 5.925 10.989 6.213 1.00 4.49 H new ATOM 0 HG2 LYS A 33 6.906 11.342 8.450 1.00 5.01 H new ATOM 0 HG3 LYS A 33 5.511 10.593 9.200 1.00 5.01 H new ATOM 0 HD2 LYS A 33 6.007 8.483 7.911 1.00 4.92 H new ATOM 0 HD3 LYS A 33 7.457 9.243 7.285 1.00 4.92 H new ATOM 0 HE2 LYS A 33 8.056 7.860 9.193 1.00 5.03 H new ATOM 0 HE3 LYS A 33 8.301 9.543 9.614 1.00 5.03 H new ATOM 0 HZ1 LYS A 33 7.145 8.127 11.314 1.00 5.02 H new ATOM 0 HZ2 LYS A 33 6.351 9.572 10.908 1.00 5.02 H new ATOM 0 HZ3 LYS A 33 5.798 8.094 10.281 1.00 5.02 H new ATOM 526 N ASN A 34 6.354 13.577 6.250 1.00 4.61 N ATOM 527 CA ASN A 34 7.260 14.706 6.114 1.00 4.97 C ATOM 528 C ASN A 34 6.962 15.385 4.786 1.00 4.94 C ATOM 529 O ASN A 34 7.849 15.944 4.142 1.00 5.32 O ATOM 530 CB ASN A 34 8.726 14.241 6.152 1.00 5.05 C ATOM 531 CG ASN A 34 9.174 13.701 7.507 1.00 5.12 C ATOM 532 OD1 ASN A 34 8.390 13.946 8.549 1.00 5.60 O flip ATOM 533 ND2 ASN A 34 10.233 13.079 7.616 1.00 4.96 N flip ATOM 0 H ASN A 34 6.395 12.913 5.477 1.00 4.61 H new ATOM 0 HA ASN A 34 7.113 15.400 6.942 1.00 4.97 H new ATOM 0 HB2 ASN A 34 8.870 13.466 5.399 1.00 5.05 H new ATOM 0 HB3 ASN A 34 9.368 15.077 5.876 1.00 5.05 H new ATOM 0 HD21 ASN A 34 10.811 12.909 6.793 1.00 4.96 H new ATOM 0 HD22 ASN A 34 10.531 12.735 8.529 1.00 4.96 H new ATOM 540 N ARG A 35 5.702 15.243 4.363 1.00 4.55 N ATOM 541 CA ARG A 35 5.220 15.723 3.065 1.00 4.59 C ATOM 542 C ARG A 35 5.956 15.050 1.910 1.00 4.46 C ATOM 543 O ARG A 35 7.076 15.434 1.566 1.00 4.88 O ATOM 544 CB ARG A 35 5.366 17.244 2.940 1.00 5.21 C ATOM 545 CG ARG A 35 4.506 18.035 3.906 1.00 5.62 C ATOM 546 CD ARG A 35 4.511 19.510 3.549 1.00 5.89 C ATOM 547 NE ARG A 35 3.662 20.298 4.437 1.00 6.10 N ATOM 548 CZ ARG A 35 3.348 21.575 4.227 1.00 6.21 C ATOM 549 NH1 ARG A 35 3.822 22.213 3.158 1.00 6.16 N ATOM 550 NH2 ARG A 35 2.562 22.215 5.083 1.00 6.62 N ATOM 0 H ARG A 35 4.980 14.786 4.919 1.00 4.55 H new ATOM 0 HA ARG A 35 4.163 15.462 3.010 1.00 4.59 H new ATOM 0 HB2 ARG A 35 6.411 17.511 3.099 1.00 5.21 H new ATOM 0 HB3 ARG A 35 5.113 17.539 1.922 1.00 5.21 H new ATOM 0 HG2 ARG A 35 3.485 17.655 3.886 1.00 5.62 H new ATOM 0 HG3 ARG A 35 4.876 17.901 4.923 1.00 5.62 H new ATOM 0 HD2 ARG A 35 5.532 19.889 3.595 1.00 5.89 H new ATOM 0 HD3 ARG A 35 4.171 19.634 2.521 1.00 5.89 H new ATOM 0 HE ARG A 35 3.286 19.843 5.269 1.00 6.10 H new ATOM 0 HH11 ARG A 35 4.427 21.723 2.498 1.00 6.16 H new ATOM 0 HH12 ARG A 35 3.580 23.191 2.999 1.00 6.16 H new ATOM 0 HH21 ARG A 35 2.198 21.729 5.902 1.00 6.62 H new ATOM 0 HH22 ARG A 35 2.322 23.193 4.922 1.00 6.62 H new ATOM 564 N THR A 36 5.264 14.161 1.209 1.00 3.91 N ATOM 565 CA THR A 36 5.807 13.566 0.000 1.00 3.75 C ATOM 566 C THR A 36 4.696 13.335 -1.025 1.00 3.20 C ATOM 567 O THR A 36 3.754 12.575 -0.781 1.00 2.85 O ATOM 568 CB THR A 36 6.531 12.228 0.285 1.00 3.85 C ATOM 569 OG1 THR A 36 5.744 11.401 1.151 1.00 4.03 O ATOM 570 CG2 THR A 36 7.899 12.460 0.907 1.00 4.12 C ATOM 0 H THR A 36 4.329 13.838 1.458 1.00 3.91 H new ATOM 0 HA THR A 36 6.539 14.267 -0.400 1.00 3.75 H new ATOM 0 HB THR A 36 6.666 11.721 -0.670 1.00 3.85 H new ATOM 0 HG1 THR A 36 5.800 10.469 0.853 1.00 4.03 H new ATOM 0 HG21 THR A 36 8.381 11.500 1.095 1.00 4.12 H new ATOM 0 HG22 THR A 36 8.514 13.048 0.225 1.00 4.12 H new ATOM 0 HG23 THR A 36 7.784 12.998 1.848 1.00 4.12 H new ATOM 578 N THR A 37 4.843 13.948 -2.193 1.00 3.20 N ATOM 579 CA THR A 37 3.919 13.742 -3.297 1.00 2.81 C ATOM 580 C THR A 37 4.708 13.223 -4.496 1.00 2.67 C ATOM 581 O THR A 37 5.888 13.556 -4.636 1.00 2.94 O ATOM 582 CB THR A 37 3.196 15.051 -3.674 1.00 3.04 C ATOM 583 OG1 THR A 37 2.840 15.777 -2.486 1.00 3.00 O ATOM 584 CG2 THR A 37 1.942 14.772 -4.489 1.00 3.63 C ATOM 0 H THR A 37 5.602 14.598 -2.399 1.00 3.20 H new ATOM 0 HA THR A 37 3.160 13.020 -2.996 1.00 2.81 H new ATOM 0 HB THR A 37 3.878 15.647 -4.280 1.00 3.04 H new ATOM 0 HG1 THR A 37 2.383 16.607 -2.735 1.00 3.00 H new ATOM 0 HG21 THR A 37 1.454 15.714 -4.740 1.00 3.63 H new ATOM 0 HG22 THR A 37 2.213 14.248 -5.406 1.00 3.63 H new ATOM 0 HG23 THR A 37 1.259 14.154 -3.906 1.00 3.63 H new ATOM 592 N GLN A 38 4.086 12.403 -5.341 1.00 2.38 N ATOM 593 CA GLN A 38 4.800 11.809 -6.489 1.00 2.46 C ATOM 594 C GLN A 38 3.852 10.996 -7.376 1.00 2.29 C ATOM 595 O GLN A 38 2.904 10.408 -6.883 1.00 2.10 O ATOM 596 CB GLN A 38 5.927 10.904 -5.973 1.00 2.65 C ATOM 597 CG GLN A 38 6.723 10.199 -7.060 1.00 3.07 C ATOM 598 CD GLN A 38 7.754 9.243 -6.493 1.00 3.33 C ATOM 599 OE1 GLN A 38 7.848 9.182 -5.171 1.00 3.86 O flip ATOM 600 NE2 GLN A 38 8.462 8.563 -7.233 1.00 3.46 N flip ATOM 0 H GLN A 38 3.106 12.133 -5.262 1.00 2.38 H new ATOM 0 HA GLN A 38 5.214 12.618 -7.091 1.00 2.46 H new ATOM 0 HB2 GLN A 38 6.610 11.504 -5.372 1.00 2.65 H new ATOM 0 HB3 GLN A 38 5.497 10.152 -5.311 1.00 2.65 H new ATOM 0 HG2 GLN A 38 6.040 9.650 -7.708 1.00 3.07 H new ATOM 0 HG3 GLN A 38 7.223 10.943 -7.680 1.00 3.07 H new ATOM 0 HE21 GLN A 38 8.361 8.637 -8.245 1.00 3.46 H new ATOM 0 HE22 GLN A 38 9.151 7.925 -6.835 1.00 3.46 H new ATOM 609 N TRP A 39 4.089 10.992 -8.686 1.00 2.49 N ATOM 610 CA TRP A 39 3.304 10.164 -9.610 1.00 2.56 C ATOM 611 C TRP A 39 3.999 8.819 -9.915 1.00 2.79 C ATOM 612 O TRP A 39 5.219 8.709 -9.765 1.00 3.11 O ATOM 613 CB TRP A 39 2.994 10.926 -10.909 1.00 2.89 C ATOM 614 CG TRP A 39 4.202 11.410 -11.659 1.00 3.16 C ATOM 615 CD1 TRP A 39 5.172 10.647 -12.242 1.00 3.81 C ATOM 616 CD2 TRP A 39 4.558 12.772 -11.913 1.00 3.25 C ATOM 617 NE1 TRP A 39 6.109 11.451 -12.837 1.00 4.19 N ATOM 618 CE2 TRP A 39 5.755 12.760 -12.651 1.00 3.84 C ATOM 619 CE3 TRP A 39 3.978 14.001 -11.589 1.00 3.30 C ATOM 620 CZ2 TRP A 39 6.386 13.929 -13.065 1.00 4.26 C ATOM 621 CZ3 TRP A 39 4.605 15.161 -12.001 1.00 3.84 C ATOM 622 CH2 TRP A 39 5.796 15.117 -12.736 1.00 4.21 C ATOM 0 H TRP A 39 4.816 11.550 -9.134 1.00 2.49 H new ATOM 0 HA TRP A 39 2.361 9.937 -9.113 1.00 2.56 H new ATOM 0 HB2 TRP A 39 2.413 10.277 -11.564 1.00 2.89 H new ATOM 0 HB3 TRP A 39 2.365 11.783 -10.669 1.00 2.89 H new ATOM 0 HD1 TRP A 39 5.197 9.567 -12.235 1.00 3.81 H new ATOM 0 HE1 TRP A 39 6.936 11.126 -13.337 1.00 4.19 H new ATOM 0 HE3 TRP A 39 3.057 14.043 -11.027 1.00 3.30 H new ATOM 0 HZ2 TRP A 39 7.308 13.899 -13.626 1.00 4.26 H new ATOM 0 HZ3 TRP A 39 4.169 16.117 -11.752 1.00 3.84 H new ATOM 0 HH2 TRP A 39 6.258 16.041 -13.050 1.00 4.21 H new ATOM 633 N GLU A 40 3.172 7.810 -10.257 1.00 2.82 N ATOM 634 CA GLU A 40 3.576 6.416 -10.592 1.00 3.21 C ATOM 635 C GLU A 40 3.143 5.456 -9.484 1.00 3.15 C ATOM 636 O GLU A 40 1.951 5.274 -9.275 1.00 3.33 O ATOM 637 CB GLU A 40 5.067 6.252 -10.922 1.00 3.55 C ATOM 638 CG GLU A 40 5.431 6.746 -12.315 1.00 4.37 C ATOM 639 CD GLU A 40 6.851 6.402 -12.714 1.00 4.74 C ATOM 640 OE1 GLU A 40 7.231 5.213 -12.627 1.00 4.86 O ATOM 641 OE2 GLU A 40 7.608 7.323 -13.086 1.00 5.22 O ATOM 0 H GLU A 40 2.162 7.942 -10.312 1.00 2.82 H new ATOM 0 HA GLU A 40 3.053 6.164 -11.515 1.00 3.21 H new ATOM 0 HB2 GLU A 40 5.658 6.796 -10.185 1.00 3.55 H new ATOM 0 HB3 GLU A 40 5.338 5.200 -10.834 1.00 3.55 H new ATOM 0 HG2 GLU A 40 4.741 6.313 -13.039 1.00 4.37 H new ATOM 0 HG3 GLU A 40 5.300 7.827 -12.357 1.00 4.37 H new ATOM 648 N ASP A 41 4.073 4.705 -8.905 1.00 3.06 N ATOM 649 CA ASP A 41 3.696 3.712 -7.895 1.00 3.14 C ATOM 650 C ASP A 41 4.845 3.472 -6.914 1.00 3.37 C ATOM 651 O ASP A 41 6.006 3.479 -7.323 1.00 3.87 O ATOM 652 CB ASP A 41 3.294 2.405 -8.585 1.00 3.72 C ATOM 653 CG ASP A 41 4.477 1.650 -9.160 1.00 4.51 C ATOM 654 OD1 ASP A 41 5.139 0.919 -8.404 1.00 4.99 O ATOM 655 OD2 ASP A 41 4.765 1.803 -10.373 1.00 4.85 O ATOM 0 H ASP A 41 5.071 4.758 -9.108 1.00 3.06 H new ATOM 0 HA ASP A 41 2.846 4.091 -7.327 1.00 3.14 H new ATOM 0 HB2 ASP A 41 2.776 1.767 -7.869 1.00 3.72 H new ATOM 0 HB3 ASP A 41 2.587 2.625 -9.385 1.00 3.72 H new ATOM 930 N GLY A 60 3.889 -0.976 -2.916 1.00 3.16 N ATOM 931 CA GLY A 60 5.281 -0.942 -2.520 1.00 3.32 C ATOM 932 C GLY A 60 5.669 -2.020 -1.535 1.00 3.18 C ATOM 933 O GLY A 60 6.748 -2.604 -1.644 1.00 4.03 O ATOM 0 HA2 GLY A 60 5.903 -1.037 -3.410 1.00 3.32 H new ATOM 0 HA3 GLY A 60 5.499 0.032 -2.081 1.00 3.32 H new ATOM 937 N TRP A 61 4.748 -2.374 -0.667 1.00 2.47 N ATOM 938 CA TRP A 61 4.980 -3.543 0.175 1.00 2.71 C ATOM 939 C TRP A 61 3.959 -4.651 -0.114 1.00 3.28 C ATOM 940 O TRP A 61 3.092 -4.475 -0.966 1.00 3.41 O ATOM 941 CB TRP A 61 5.107 -3.168 1.658 1.00 2.23 C ATOM 942 CG TRP A 61 3.850 -2.791 2.356 1.00 2.41 C ATOM 943 CD1 TRP A 61 3.321 -1.540 2.492 1.00 2.88 C ATOM 944 CD2 TRP A 61 3.014 -3.672 3.095 1.00 3.08 C ATOM 945 NE1 TRP A 61 2.177 -1.612 3.261 1.00 3.83 N ATOM 946 CE2 TRP A 61 1.977 -2.912 3.628 1.00 3.89 C ATOM 947 CE3 TRP A 61 3.043 -5.041 3.349 1.00 3.50 C ATOM 948 CZ2 TRP A 61 0.969 -3.474 4.398 1.00 4.89 C ATOM 949 CZ3 TRP A 61 2.044 -5.598 4.116 1.00 4.40 C ATOM 950 CH2 TRP A 61 1.013 -4.817 4.628 1.00 5.02 C ATOM 0 H TRP A 61 3.860 -1.894 -0.522 1.00 2.47 H new ATOM 0 HA TRP A 61 5.950 -3.966 -0.088 1.00 2.71 H new ATOM 0 HB2 TRP A 61 5.551 -4.012 2.187 1.00 2.23 H new ATOM 0 HB3 TRP A 61 5.806 -2.336 1.741 1.00 2.23 H new ATOM 0 HD1 TRP A 61 3.732 -0.637 2.066 1.00 2.88 H new ATOM 0 HE1 TRP A 61 1.580 -0.825 3.513 1.00 3.83 H new ATOM 0 HE3 TRP A 61 3.836 -5.656 2.951 1.00 3.50 H new ATOM 0 HZ2 TRP A 61 0.174 -2.866 4.803 1.00 4.89 H new ATOM 0 HZ3 TRP A 61 2.061 -6.658 4.323 1.00 4.40 H new ATOM 0 HH2 TRP A 61 0.236 -5.282 5.217 1.00 5.02 H new ATOM 961 N GLU A 62 4.222 -5.853 0.398 1.00 4.13 N ATOM 962 CA GLU A 62 3.464 -7.042 0.004 1.00 5.13 C ATOM 963 C GLU A 62 2.947 -7.815 1.215 1.00 5.51 C ATOM 964 O GLU A 62 3.610 -7.870 2.251 1.00 5.47 O ATOM 965 CB GLU A 62 4.355 -7.967 -0.840 1.00 6.22 C ATOM 966 CG GLU A 62 5.523 -8.573 -0.083 1.00 6.87 C ATOM 967 CD GLU A 62 6.467 -9.366 -0.966 1.00 7.77 C ATOM 968 OE1 GLU A 62 7.110 -8.766 -1.852 1.00 7.78 O ATOM 969 OE2 GLU A 62 6.586 -10.594 -0.768 1.00 8.64 O ATOM 0 H GLU A 62 4.954 -6.030 1.086 1.00 4.13 H new ATOM 0 HA GLU A 62 2.605 -6.707 -0.577 1.00 5.13 H new ATOM 0 HB2 GLU A 62 3.742 -8.773 -1.244 1.00 6.22 H new ATOM 0 HB3 GLU A 62 4.741 -7.404 -1.690 1.00 6.22 H new ATOM 0 HG2 GLU A 62 6.081 -7.776 0.408 1.00 6.87 H new ATOM 0 HG3 GLU A 62 5.139 -9.224 0.702 1.00 6.87 H new ATOM 976 N ILE A 63 1.856 -8.549 1.027 1.00 6.21 N ATOM 977 CA ILE A 63 1.414 -9.478 2.051 1.00 6.86 C ATOM 978 C ILE A 63 1.960 -10.872 1.754 1.00 8.06 C ATOM 979 O ILE A 63 1.743 -11.433 0.677 1.00 8.83 O ATOM 980 CB ILE A 63 -0.127 -9.529 2.271 1.00 7.28 C ATOM 981 CG1 ILE A 63 -0.867 -10.337 1.190 1.00 8.01 C ATOM 982 CG2 ILE A 63 -0.693 -8.120 2.364 1.00 6.40 C ATOM 983 CD1 ILE A 63 -1.016 -9.639 -0.138 1.00 8.75 C ATOM 0 H ILE A 63 1.273 -8.518 0.190 1.00 6.21 H new ATOM 0 HA ILE A 63 1.819 -9.099 2.990 1.00 6.86 H new ATOM 0 HB ILE A 63 -0.291 -10.052 3.213 1.00 7.28 H new ATOM 0 HG12 ILE A 63 -0.336 -11.276 1.032 1.00 8.01 H new ATOM 0 HG13 ILE A 63 -1.859 -10.591 1.563 1.00 8.01 H new ATOM 0 HG21 ILE A 63 -1.771 -8.170 2.518 1.00 6.40 H new ATOM 0 HG22 ILE A 63 -0.231 -7.597 3.201 1.00 6.40 H new ATOM 0 HG23 ILE A 63 -0.483 -7.582 1.440 1.00 6.40 H new ATOM 0 HD11 ILE A 63 -1.550 -10.288 -0.832 1.00 8.75 H new ATOM 0 HD12 ILE A 63 -1.576 -8.714 -0.002 1.00 8.75 H new ATOM 0 HD13 ILE A 63 -0.030 -9.410 -0.541 1.00 8.75 H new ATOM 995 N ARG A 64 2.679 -11.424 2.708 1.00 8.35 N ATOM 996 CA ARG A 64 3.205 -12.769 2.560 1.00 9.58 C ATOM 997 C ARG A 64 2.242 -13.761 3.191 1.00 10.31 C ATOM 998 O ARG A 64 1.959 -13.686 4.383 1.00 10.04 O ATOM 999 CB ARG A 64 4.576 -12.872 3.224 1.00 9.70 C ATOM 1000 CG ARG A 64 5.228 -14.232 3.076 1.00 11.04 C ATOM 1001 CD ARG A 64 6.484 -14.332 3.917 1.00 11.57 C ATOM 1002 NE ARG A 64 7.178 -15.601 3.719 1.00 12.22 N ATOM 1003 CZ ARG A 64 8.222 -15.996 4.445 1.00 12.91 C ATOM 1004 NH1 ARG A 64 8.614 -15.282 5.494 1.00 13.11 N ATOM 1005 NH2 ARG A 64 8.843 -17.126 4.141 1.00 13.54 N ATOM 0 H ARG A 64 2.913 -10.968 3.590 1.00 8.35 H new ATOM 0 HA ARG A 64 3.314 -12.999 1.500 1.00 9.58 H new ATOM 0 HB2 ARG A 64 5.234 -12.116 2.796 1.00 9.70 H new ATOM 0 HB3 ARG A 64 4.474 -12.642 4.285 1.00 9.70 H new ATOM 0 HG2 ARG A 64 4.525 -15.010 3.374 1.00 11.04 H new ATOM 0 HG3 ARG A 64 5.473 -14.409 2.029 1.00 11.04 H new ATOM 0 HD2 ARG A 64 7.154 -13.510 3.666 1.00 11.57 H new ATOM 0 HD3 ARG A 64 6.224 -14.222 4.970 1.00 11.57 H new ATOM 0 HE ARG A 64 6.844 -16.221 2.982 1.00 12.22 H new ATOM 0 HH11 ARG A 64 8.115 -14.429 5.745 1.00 13.11 H new ATOM 0 HH12 ARG A 64 9.414 -15.587 6.048 1.00 13.11 H new ATOM 0 HH21 ARG A 64 8.521 -17.689 3.354 1.00 13.54 H new ATOM 0 HH22 ARG A 64 9.643 -17.433 4.694 1.00 13.54 H new ATOM 1019 N TYR A 65 1.687 -14.647 2.387 1.00 11.33 N ATOM 1020 CA TYR A 65 0.699 -15.586 2.891 1.00 12.16 C ATOM 1021 C TYR A 65 1.358 -16.736 3.643 1.00 13.00 C ATOM 1022 O TYR A 65 2.001 -17.602 3.051 1.00 13.74 O ATOM 1023 CB TYR A 65 -0.201 -16.101 1.755 1.00 13.01 C ATOM 1024 CG TYR A 65 0.499 -16.332 0.430 1.00 13.25 C ATOM 1025 CD1 TYR A 65 1.397 -17.380 0.284 1.00 12.98 C ATOM 1026 CD2 TYR A 65 0.286 -15.497 -0.660 1.00 13.90 C ATOM 1027 CE1 TYR A 65 2.060 -17.594 -0.910 1.00 13.34 C ATOM 1028 CE2 TYR A 65 0.940 -15.706 -1.859 1.00 14.26 C ATOM 1029 CZ TYR A 65 1.742 -16.755 -2.025 1.00 13.97 C ATOM 1030 OH TYR A 65 2.488 -16.959 -3.171 1.00 14.44 O ATOM 0 H TYR A 65 1.899 -14.738 1.393 1.00 11.33 H new ATOM 0 HA TYR A 65 0.066 -15.054 3.601 1.00 12.16 H new ATOM 0 HB2 TYR A 65 -0.660 -17.037 2.073 1.00 13.01 H new ATOM 0 HB3 TYR A 65 -1.009 -15.386 1.601 1.00 13.01 H new ATOM 0 HD1 TYR A 65 1.581 -18.040 1.118 1.00 12.98 H new ATOM 0 HD2 TYR A 65 -0.403 -14.670 -0.568 1.00 13.90 H new ATOM 0 HE1 TYR A 65 2.800 -18.375 -0.999 1.00 13.34 H new ATOM 0 HE2 TYR A 65 0.799 -15.009 -2.672 1.00 14.26 H new ATOM 0 HH TYR A 65 2.192 -16.338 -3.869 1.00 14.44 H new ATOM 1040 N THR A 66 1.151 -16.775 4.949 1.00 13.03 N ATOM 1041 CA THR A 66 1.651 -17.877 5.741 1.00 13.96 C ATOM 1042 C THR A 66 0.586 -18.964 5.801 1.00 14.98 C ATOM 1043 O THR A 66 -0.603 -18.655 5.675 1.00 14.85 O ATOM 1044 CB THR A 66 2.058 -17.411 7.151 1.00 13.59 C ATOM 1045 OG1 THR A 66 2.941 -16.290 7.037 1.00 13.39 O ATOM 1046 CG2 THR A 66 2.751 -18.521 7.923 1.00 13.76 C ATOM 0 H THR A 66 0.645 -16.062 5.475 1.00 13.03 H new ATOM 0 HA THR A 66 2.549 -18.280 5.272 1.00 13.96 H new ATOM 0 HB THR A 66 1.156 -17.132 7.695 1.00 13.59 H new ATOM 0 HG1 THR A 66 2.602 -15.550 7.582 1.00 13.39 H new ATOM 0 HG21 THR A 66 3.025 -18.159 8.914 1.00 13.76 H new ATOM 0 HG22 THR A 66 2.077 -19.372 8.021 1.00 13.76 H new ATOM 0 HG23 THR A 66 3.649 -18.830 7.388 1.00 13.76 H new ATOM 1054 N ALA A 67 1.036 -20.213 5.680 1.00 16.10 N ATOM 1055 CA ALA A 67 0.153 -21.360 5.436 1.00 17.22 C ATOM 1056 C ALA A 67 -1.122 -21.372 6.285 1.00 17.28 C ATOM 1057 O ALA A 67 -2.162 -21.834 5.820 1.00 18.01 O ATOM 1058 CB ALA A 67 0.921 -22.655 5.630 1.00 18.28 C ATOM 0 H ALA A 67 2.023 -20.461 5.748 1.00 16.10 H new ATOM 0 HA ALA A 67 -0.182 -21.263 4.403 1.00 17.22 H new ATOM 0 HB1 ALA A 67 0.259 -23.501 5.447 1.00 18.28 H new ATOM 0 HB2 ALA A 67 1.757 -22.690 4.931 1.00 18.28 H new ATOM 0 HB3 ALA A 67 1.299 -22.704 6.651 1.00 18.28 H new ATOM 1064 N ALA A 68 -1.050 -20.885 7.516 1.00 16.59 N ATOM 1065 CA ALA A 68 -2.219 -20.873 8.395 1.00 16.65 C ATOM 1066 C ALA A 68 -3.279 -19.891 7.886 1.00 16.08 C ATOM 1067 O ALA A 68 -4.444 -19.959 8.278 1.00 16.33 O ATOM 1068 CB ALA A 68 -1.813 -20.537 9.820 1.00 16.16 C ATOM 0 H ALA A 68 -0.203 -20.495 7.930 1.00 16.59 H new ATOM 0 HA ALA A 68 -2.657 -21.871 8.390 1.00 16.65 H new ATOM 0 HB1 ALA A 68 -2.696 -20.533 10.459 1.00 16.16 H new ATOM 0 HB2 ALA A 68 -1.106 -21.284 10.183 1.00 16.16 H new ATOM 0 HB3 ALA A 68 -1.345 -19.553 9.842 1.00 16.16 H new ATOM 1074 N GLY A 69 -2.893 -19.072 6.919 1.00 15.48 N ATOM 1075 CA GLY A 69 -3.838 -18.196 6.254 1.00 15.06 C ATOM 1076 C GLY A 69 -3.714 -16.749 6.679 1.00 13.81 C ATOM 1077 O GLY A 69 -4.639 -15.960 6.482 1.00 13.55 O ATOM 0 H GLY A 69 -1.934 -18.998 6.580 1.00 15.48 H new ATOM 0 HA2 GLY A 69 -3.690 -18.265 5.176 1.00 15.06 H new ATOM 0 HA3 GLY A 69 -4.851 -18.542 6.460 1.00 15.06 H new ATOM 1081 N GLU A 70 -2.567 -16.379 7.224 1.00 13.16 N ATOM 1082 CA GLU A 70 -2.348 -14.999 7.623 1.00 12.00 C ATOM 1083 C GLU A 70 -1.497 -14.269 6.604 1.00 11.18 C ATOM 1084 O GLU A 70 -0.443 -14.761 6.196 1.00 11.42 O ATOM 1085 CB GLU A 70 -1.694 -14.908 9.002 1.00 11.89 C ATOM 1086 CG GLU A 70 -2.660 -15.079 10.164 1.00 11.79 C ATOM 1087 CD GLU A 70 -3.122 -16.504 10.342 1.00 12.10 C ATOM 1088 OE1 GLU A 70 -2.271 -17.387 10.569 1.00 12.16 O ATOM 1089 OE2 GLU A 70 -4.341 -16.754 10.234 1.00 12.42 O ATOM 0 H GLU A 70 -1.782 -17.006 7.399 1.00 13.16 H new ATOM 0 HA GLU A 70 -3.327 -14.522 7.676 1.00 12.00 H new ATOM 0 HB2 GLU A 70 -0.918 -15.670 9.074 1.00 11.89 H new ATOM 0 HB3 GLU A 70 -1.200 -13.941 9.094 1.00 11.89 H new ATOM 0 HG2 GLU A 70 -2.179 -14.742 11.082 1.00 11.79 H new ATOM 0 HG3 GLU A 70 -3.528 -14.439 10.005 1.00 11.79 H new ATOM 1096 N ARG A 71 -1.934 -13.082 6.223 1.00 10.32 N ATOM 1097 CA ARG A 71 -1.164 -12.251 5.321 1.00 9.47 C ATOM 1098 C ARG A 71 -0.161 -11.437 6.129 1.00 8.45 C ATOM 1099 O ARG A 71 -0.515 -10.427 6.742 1.00 7.94 O ATOM 1100 CB ARG A 71 -2.085 -11.319 4.528 1.00 9.27 C ATOM 1101 CG ARG A 71 -3.339 -12.000 4.000 1.00 9.66 C ATOM 1102 CD ARG A 71 -3.028 -13.019 2.918 1.00 10.46 C ATOM 1103 NE ARG A 71 -4.102 -14.001 2.791 1.00 11.63 N ATOM 1104 CZ ARG A 71 -4.204 -14.896 1.812 1.00 12.53 C ATOM 1105 NH1 ARG A 71 -3.389 -14.856 0.766 1.00 12.45 N ATOM 1106 NH2 ARG A 71 -5.163 -15.810 1.865 1.00 13.61 N ATOM 0 H ARG A 71 -2.818 -12.674 6.525 1.00 10.32 H new ATOM 0 HA ARG A 71 -0.634 -12.886 4.611 1.00 9.47 H new ATOM 0 HB2 ARG A 71 -2.377 -10.484 5.165 1.00 9.27 H new ATOM 0 HB3 ARG A 71 -1.529 -10.901 3.689 1.00 9.27 H new ATOM 0 HG2 ARG A 71 -3.856 -12.493 4.823 1.00 9.66 H new ATOM 0 HG3 ARG A 71 -4.019 -11.247 3.602 1.00 9.66 H new ATOM 0 HD2 ARG A 71 -2.884 -12.509 1.966 1.00 10.46 H new ATOM 0 HD3 ARG A 71 -2.093 -13.528 3.152 1.00 10.46 H new ATOM 0 HE ARG A 71 -4.829 -14.000 3.507 1.00 11.63 H new ATOM 0 HH11 ARG A 71 -2.673 -14.132 0.705 1.00 12.45 H new ATOM 0 HH12 ARG A 71 -3.479 -15.549 0.023 1.00 12.45 H new ATOM 0 HH21 ARG A 71 -5.813 -15.822 2.651 1.00 13.61 H new ATOM 0 HH22 ARG A 71 -5.251 -16.501 1.120 1.00 13.61 H new ATOM 1120 N PHE A 72 1.091 -11.859 6.106 1.00 8.37 N ATOM 1121 CA PHE A 72 2.149 -11.148 6.806 1.00 7.66 C ATOM 1122 C PHE A 72 2.591 -9.948 5.991 1.00 6.65 C ATOM 1123 O PHE A 72 2.228 -9.812 4.830 1.00 6.63 O ATOM 1124 CB PHE A 72 3.344 -12.063 7.094 1.00 8.43 C ATOM 1125 CG PHE A 72 3.115 -13.041 8.212 1.00 9.43 C ATOM 1126 CD1 PHE A 72 1.887 -13.666 8.353 1.00 10.27 C ATOM 1127 CD2 PHE A 72 4.117 -13.331 9.122 1.00 9.66 C ATOM 1128 CE1 PHE A 72 1.664 -14.557 9.383 1.00 11.22 C ATOM 1129 CE2 PHE A 72 3.900 -14.222 10.151 1.00 10.58 C ATOM 1130 CZ PHE A 72 2.713 -14.859 10.270 1.00 11.34 C ATOM 0 H PHE A 72 1.402 -12.693 5.609 1.00 8.37 H new ATOM 0 HA PHE A 72 1.753 -10.809 7.763 1.00 7.66 H new ATOM 0 HB2 PHE A 72 3.591 -12.616 6.188 1.00 8.43 H new ATOM 0 HB3 PHE A 72 4.209 -11.446 7.337 1.00 8.43 H new ATOM 0 HD1 PHE A 72 1.096 -13.454 7.649 1.00 10.27 H new ATOM 0 HD2 PHE A 72 5.081 -12.853 9.024 1.00 9.66 H new ATOM 0 HE1 PHE A 72 0.695 -15.017 9.507 1.00 11.22 H new ATOM 0 HE2 PHE A 72 4.684 -14.413 10.868 1.00 10.58 H new ATOM 0 HZ PHE A 72 2.571 -15.598 11.045 1.00 11.34 H new ATOM 1140 N PHE A 73 3.336 -9.071 6.612 1.00 6.01 N ATOM 1141 CA PHE A 73 3.789 -7.862 5.969 1.00 5.13 C ATOM 1142 C PHE A 73 5.219 -8.020 5.462 1.00 5.65 C ATOM 1143 O PHE A 73 6.115 -8.382 6.225 1.00 6.52 O ATOM 1144 CB PHE A 73 3.665 -6.717 6.983 1.00 4.45 C ATOM 1145 CG PHE A 73 4.778 -5.709 6.976 1.00 4.17 C ATOM 1146 CD1 PHE A 73 4.969 -4.896 5.874 1.00 3.56 C ATOM 1147 CD2 PHE A 73 5.655 -5.608 8.037 1.00 4.87 C ATOM 1148 CE1 PHE A 73 6.014 -3.998 5.833 1.00 3.96 C ATOM 1149 CE2 PHE A 73 6.698 -4.710 8.004 1.00 5.10 C ATOM 1150 CZ PHE A 73 6.780 -3.793 7.025 1.00 4.77 C ATOM 0 H PHE A 73 3.647 -9.173 7.578 1.00 6.01 H new ATOM 0 HA PHE A 73 3.176 -7.641 5.095 1.00 5.13 H new ATOM 0 HB2 PHE A 73 2.727 -6.194 6.798 1.00 4.45 H new ATOM 0 HB3 PHE A 73 3.598 -7.148 7.982 1.00 4.45 H new ATOM 0 HD1 PHE A 73 4.292 -4.965 5.036 1.00 3.56 H new ATOM 0 HD2 PHE A 73 5.522 -6.240 8.902 1.00 4.87 H new ATOM 0 HE1 PHE A 73 6.249 -3.463 4.925 1.00 3.96 H new ATOM 0 HE2 PHE A 73 7.457 -4.743 8.772 1.00 5.10 H new ATOM 0 HZ PHE A 73 7.409 -2.922 7.135 1.00 4.77 H new ATOM 1160 N VAL A 74 5.437 -7.688 4.191 1.00 5.35 N ATOM 1161 CA VAL A 74 6.767 -7.666 3.626 1.00 6.10 C ATOM 1162 C VAL A 74 6.962 -6.366 2.861 1.00 5.48 C ATOM 1163 O VAL A 74 6.530 -6.227 1.719 1.00 4.99 O ATOM 1164 CB VAL A 74 7.007 -8.848 2.660 1.00 7.04 C ATOM 1165 CG1 VAL A 74 8.429 -8.817 2.119 1.00 7.95 C ATOM 1166 CG2 VAL A 74 6.729 -10.175 3.348 1.00 7.82 C ATOM 0 H VAL A 74 4.698 -7.430 3.536 1.00 5.35 H new ATOM 0 HA VAL A 74 7.477 -7.749 4.448 1.00 6.10 H new ATOM 0 HB VAL A 74 6.316 -8.747 1.823 1.00 7.04 H new ATOM 0 HG11 VAL A 74 8.579 -9.657 1.441 1.00 7.95 H new ATOM 0 HG12 VAL A 74 8.594 -7.883 1.582 1.00 7.95 H new ATOM 0 HG13 VAL A 74 9.135 -8.889 2.947 1.00 7.95 H new ATOM 0 HG21 VAL A 74 6.905 -10.992 2.648 1.00 7.82 H new ATOM 0 HG22 VAL A 74 7.390 -10.285 4.207 1.00 7.82 H new ATOM 0 HG23 VAL A 74 5.692 -10.201 3.683 1.00 7.82 H new ATOM 1176 N ASP A 75 7.741 -5.479 3.429 1.00 5.85 N ATOM 1177 CA ASP A 75 8.127 -4.267 2.729 1.00 5.76 C ATOM 1178 C ASP A 75 9.536 -4.404 2.185 1.00 6.84 C ATOM 1179 O ASP A 75 10.410 -4.985 2.830 1.00 7.86 O ATOM 1180 CB ASP A 75 8.007 -3.019 3.626 1.00 6.10 C ATOM 1181 CG ASP A 75 9.305 -2.574 4.292 1.00 6.71 C ATOM 1182 OD1 ASP A 75 10.256 -2.182 3.576 1.00 7.37 O ATOM 1183 OD2 ASP A 75 9.353 -2.556 5.532 1.00 6.77 O ATOM 0 H ASP A 75 8.122 -5.568 4.371 1.00 5.85 H new ATOM 0 HA ASP A 75 7.436 -4.131 1.897 1.00 5.76 H new ATOM 0 HB2 ASP A 75 7.624 -2.194 3.025 1.00 6.10 H new ATOM 0 HB3 ASP A 75 7.268 -3.218 4.402 1.00 6.10 H new ATOM 1188 N HIS A 76 9.774 -3.778 1.047 1.00 6.72 N ATOM 1189 CA HIS A 76 11.120 -3.677 0.508 1.00 7.83 C ATOM 1190 C HIS A 76 11.429 -2.218 0.207 1.00 8.41 C ATOM 1191 O HIS A 76 12.098 -1.891 -0.767 1.00 9.33 O ATOM 1192 CB HIS A 76 11.354 -4.583 -0.719 1.00 7.77 C ATOM 1193 CG HIS A 76 10.173 -4.796 -1.624 1.00 7.48 C ATOM 1194 ND1 HIS A 76 9.025 -5.443 -1.224 1.00 6.96 N ATOM 1195 CD2 HIS A 76 9.997 -4.503 -2.934 1.00 7.98 C ATOM 1196 CE1 HIS A 76 8.196 -5.538 -2.246 1.00 7.17 C ATOM 1197 NE2 HIS A 76 8.758 -4.978 -3.300 1.00 7.80 N ATOM 0 H HIS A 76 9.055 -3.332 0.478 1.00 6.72 H new ATOM 0 HA HIS A 76 11.814 -4.044 1.264 1.00 7.83 H new ATOM 0 HB2 HIS A 76 12.165 -4.157 -1.309 1.00 7.77 H new ATOM 0 HB3 HIS A 76 11.694 -5.556 -0.366 1.00 7.77 H new ATOM 0 HD2 HIS A 76 10.700 -3.991 -3.574 1.00 7.98 H new ATOM 0 HE1 HIS A 76 7.219 -5.998 -2.223 1.00 7.17 H new ATOM 0 HE2 HIS A 76 8.344 -4.909 -4.230 1.00 7.80 H new ATOM 1206 N ASN A 77 11.102 -1.389 1.192 1.00 8.08 N ATOM 1207 CA ASN A 77 11.533 0.006 1.212 1.00 8.90 C ATOM 1208 C ASN A 77 12.530 0.207 2.352 1.00 9.93 C ATOM 1209 O ASN A 77 13.486 0.973 2.239 1.00 10.94 O ATOM 1210 CB ASN A 77 10.336 0.962 1.342 1.00 8.45 C ATOM 1211 CG ASN A 77 9.590 0.840 2.658 1.00 7.50 C ATOM 1212 OD1 ASN A 77 10.037 1.331 3.690 1.00 7.73 O ATOM 1213 ND2 ASN A 77 8.452 0.167 2.631 1.00 6.58 N ATOM 0 H ASN A 77 10.535 -1.661 1.995 1.00 8.08 H new ATOM 0 HA ASN A 77 12.021 0.240 0.266 1.00 8.90 H new ATOM 0 HB2 ASN A 77 10.689 1.987 1.230 1.00 8.45 H new ATOM 0 HB3 ASN A 77 9.642 0.772 0.523 1.00 8.45 H new ATOM 0 HD21 ASN A 77 7.913 0.041 3.488 1.00 6.58 H new ATOM 0 HD22 ASN A 77 8.113 -0.227 1.753 1.00 6.58 H new ATOM 1220 N THR A 78 12.341 -0.575 3.409 1.00 9.72 N ATOM 1221 CA THR A 78 13.261 -0.605 4.536 1.00 10.73 C ATOM 1222 C THR A 78 13.695 -2.051 4.802 1.00 11.01 C ATOM 1223 O THR A 78 14.525 -2.316 5.674 1.00 11.95 O ATOM 1224 CB THR A 78 12.608 -0.015 5.807 1.00 10.67 C ATOM 1225 OG1 THR A 78 11.938 1.215 5.492 1.00 10.53 O ATOM 1226 CG2 THR A 78 13.646 0.250 6.891 1.00 11.27 C ATOM 0 H THR A 78 11.545 -1.205 3.507 1.00 9.72 H new ATOM 0 HA THR A 78 14.130 0.004 4.287 1.00 10.73 H new ATOM 0 HB THR A 78 11.890 -0.746 6.179 1.00 10.67 H new ATOM 0 HG1 THR A 78 11.054 1.019 5.116 1.00 10.53 H new ATOM 0 HG21 THR A 78 13.155 0.665 7.771 1.00 11.27 H new ATOM 0 HG22 THR A 78 14.141 -0.684 7.157 1.00 11.27 H new ATOM 0 HG23 THR A 78 14.386 0.959 6.521 1.00 11.27 H new ATOM 1234 N ARG A 79 13.101 -2.975 4.040 1.00 10.29 N ATOM 1235 CA ARG A 79 13.333 -4.412 4.189 1.00 10.67 C ATOM 1236 C ARG A 79 12.909 -4.879 5.577 1.00 10.71 C ATOM 1237 O ARG A 79 13.663 -4.771 6.549 1.00 11.68 O ATOM 1238 CB ARG A 79 14.799 -4.776 3.926 1.00 11.99 C ATOM 1239 CG ARG A 79 15.010 -6.260 3.668 1.00 12.21 C ATOM 1240 CD ARG A 79 14.207 -6.723 2.462 1.00 11.82 C ATOM 1241 NE ARG A 79 14.633 -6.052 1.233 1.00 12.37 N ATOM 1242 CZ ARG A 79 15.642 -6.463 0.462 1.00 12.82 C ATOM 1243 NH1 ARG A 79 16.273 -7.603 0.722 1.00 12.79 N ATOM 1244 NH2 ARG A 79 15.997 -5.744 -0.597 1.00 13.45 N ATOM 0 H ARG A 79 12.441 -2.743 3.298 1.00 10.29 H new ATOM 0 HA ARG A 79 12.725 -4.925 3.444 1.00 10.67 H new ATOM 0 HB2 ARG A 79 15.159 -4.210 3.067 1.00 11.99 H new ATOM 0 HB3 ARG A 79 15.401 -4.473 4.783 1.00 11.99 H new ATOM 0 HG2 ARG A 79 16.069 -6.457 3.502 1.00 12.21 H new ATOM 0 HG3 ARG A 79 14.714 -6.831 4.548 1.00 12.21 H new ATOM 0 HD2 ARG A 79 14.318 -7.801 2.344 1.00 11.82 H new ATOM 0 HD3 ARG A 79 13.148 -6.528 2.634 1.00 11.82 H new ATOM 0 HE ARG A 79 14.125 -5.215 0.947 1.00 12.37 H new ATOM 0 HH11 ARG A 79 15.988 -8.174 1.518 1.00 12.79 H new ATOM 0 HH12 ARG A 79 17.043 -7.907 0.126 1.00 12.79 H new ATOM 0 HH21 ARG A 79 15.499 -4.882 -0.818 1.00 13.45 H new ATOM 0 HH22 ARG A 79 16.767 -6.054 -1.189 1.00 13.45 H new ATOM 1258 N ARG A 80 11.665 -5.315 5.681 1.00 9.69 N ATOM 1259 CA ARG A 80 11.095 -5.668 6.959 1.00 9.70 C ATOM 1260 C ARG A 80 9.916 -6.592 6.751 1.00 8.81 C ATOM 1261 O ARG A 80 8.993 -6.281 5.993 1.00 7.78 O ATOM 1262 CB ARG A 80 10.643 -4.400 7.685 1.00 9.56 C ATOM 1263 CG ARG A 80 10.117 -4.634 9.089 1.00 9.92 C ATOM 1264 CD ARG A 80 9.587 -3.344 9.694 1.00 10.39 C ATOM 1265 NE ARG A 80 9.231 -3.493 11.105 1.00 11.07 N ATOM 1266 CZ ARG A 80 10.117 -3.665 12.091 1.00 11.53 C ATOM 1267 NH1 ARG A 80 11.421 -3.707 11.825 1.00 11.38 N ATOM 1268 NH2 ARG A 80 9.694 -3.787 13.345 1.00 12.29 N ATOM 0 H ARG A 80 11.033 -5.431 4.889 1.00 9.69 H new ATOM 0 HA ARG A 80 11.845 -6.178 7.564 1.00 9.70 H new ATOM 0 HB2 ARG A 80 11.482 -3.706 7.736 1.00 9.56 H new ATOM 0 HB3 ARG A 80 9.865 -3.916 7.095 1.00 9.56 H new ATOM 0 HG2 ARG A 80 9.324 -5.381 9.064 1.00 9.92 H new ATOM 0 HG3 ARG A 80 10.913 -5.035 9.717 1.00 9.92 H new ATOM 0 HD2 ARG A 80 10.340 -2.563 9.593 1.00 10.39 H new ATOM 0 HD3 ARG A 80 8.711 -3.017 9.134 1.00 10.39 H new ATOM 0 HE ARG A 80 8.242 -3.464 11.353 1.00 11.07 H new ATOM 0 HH11 ARG A 80 11.749 -3.608 10.864 1.00 11.38 H new ATOM 0 HH12 ARG A 80 12.092 -3.838 12.582 1.00 11.38 H new ATOM 0 HH21 ARG A 80 8.696 -3.749 13.553 1.00 12.29 H new ATOM 0 HH22 ARG A 80 10.367 -3.918 14.100 1.00 12.29 H new ATOM 1282 N THR A 81 9.927 -7.708 7.447 1.00 9.29 N ATOM 1283 CA THR A 81 8.807 -8.611 7.405 1.00 8.71 C ATOM 1284 C THR A 81 8.259 -8.805 8.814 1.00 8.67 C ATOM 1285 O THR A 81 9.009 -8.717 9.789 1.00 9.43 O ATOM 1286 CB THR A 81 9.215 -9.958 6.780 1.00 9.53 C ATOM 1287 OG1 THR A 81 10.229 -10.595 7.571 1.00 9.44 O ATOM 1288 CG2 THR A 81 9.736 -9.762 5.364 1.00 10.34 C ATOM 0 H THR A 81 10.697 -8.007 8.045 1.00 9.29 H new ATOM 0 HA THR A 81 8.025 -8.182 6.778 1.00 8.71 H new ATOM 0 HB THR A 81 8.328 -10.591 6.750 1.00 9.53 H new ATOM 0 HG1 THR A 81 10.475 -11.450 7.160 1.00 9.44 H new ATOM 0 HG21 THR A 81 10.018 -10.727 4.943 1.00 10.34 H new ATOM 0 HG22 THR A 81 8.957 -9.312 4.749 1.00 10.34 H new ATOM 0 HG23 THR A 81 10.607 -9.107 5.384 1.00 10.34 H new ATOM 1296 N THR A 82 6.945 -8.942 8.930 1.00 7.87 N ATOM 1297 CA THR A 82 6.276 -8.963 10.232 1.00 7.87 C ATOM 1298 C THR A 82 4.844 -9.475 10.077 1.00 7.43 C ATOM 1299 O THR A 82 4.228 -9.254 9.047 1.00 6.80 O ATOM 1300 CB THR A 82 6.216 -7.539 10.851 1.00 7.49 C ATOM 1301 OG1 THR A 82 7.514 -6.930 10.861 1.00 7.60 O ATOM 1302 CG2 THR A 82 5.687 -7.572 12.276 1.00 7.78 C ATOM 0 H THR A 82 6.314 -9.041 8.135 1.00 7.87 H new ATOM 0 HA THR A 82 6.848 -9.621 10.886 1.00 7.87 H new ATOM 0 HB THR A 82 5.538 -6.955 10.230 1.00 7.49 H new ATOM 0 HG1 THR A 82 8.203 -7.627 10.840 1.00 7.60 H new ATOM 0 HG21 THR A 82 5.659 -6.559 12.677 1.00 7.78 H new ATOM 0 HG22 THR A 82 4.681 -7.992 12.281 1.00 7.78 H new ATOM 0 HG23 THR A 82 6.341 -8.188 12.893 1.00 7.78 H new ATOM 1310 N PHE A 83 4.302 -10.099 11.117 1.00 7.93 N ATOM 1311 CA PHE A 83 2.904 -10.529 11.108 1.00 7.83 C ATOM 1312 C PHE A 83 1.981 -9.318 10.933 1.00 7.12 C ATOM 1313 O PHE A 83 1.103 -9.307 10.068 1.00 6.86 O ATOM 1314 CB PHE A 83 2.581 -11.269 12.414 1.00 8.66 C ATOM 1315 CG PHE A 83 1.128 -11.610 12.599 1.00 9.20 C ATOM 1316 CD1 PHE A 83 0.416 -12.252 11.600 1.00 9.56 C ATOM 1317 CD2 PHE A 83 0.477 -11.286 13.777 1.00 9.56 C ATOM 1318 CE1 PHE A 83 -0.917 -12.566 11.774 1.00 10.23 C ATOM 1319 CE2 PHE A 83 -0.857 -11.598 13.957 1.00 10.21 C ATOM 1320 CZ PHE A 83 -1.555 -12.237 12.953 1.00 10.53 C ATOM 0 H PHE A 83 4.806 -10.319 11.976 1.00 7.93 H new ATOM 0 HA PHE A 83 2.743 -11.208 10.271 1.00 7.83 H new ATOM 0 HB2 PHE A 83 3.164 -12.190 12.448 1.00 8.66 H new ATOM 0 HB3 PHE A 83 2.906 -10.655 13.254 1.00 8.66 H new ATOM 0 HD1 PHE A 83 0.909 -12.510 10.674 1.00 9.56 H new ATOM 0 HD2 PHE A 83 1.018 -10.783 14.565 1.00 9.56 H new ATOM 0 HE1 PHE A 83 -1.461 -13.069 10.988 1.00 10.23 H new ATOM 0 HE2 PHE A 83 -1.352 -11.342 14.882 1.00 10.21 H new ATOM 0 HZ PHE A 83 -2.599 -12.479 13.089 1.00 10.53 H new ATOM 1330 N GLU A 84 2.260 -8.271 11.698 1.00 7.12 N ATOM 1331 CA GLU A 84 1.529 -7.014 11.594 1.00 6.82 C ATOM 1332 C GLU A 84 2.464 -5.897 11.123 1.00 6.39 C ATOM 1333 O GLU A 84 3.316 -6.141 10.271 1.00 6.58 O ATOM 1334 CB GLU A 84 0.910 -6.655 12.947 1.00 7.49 C ATOM 1335 CG GLU A 84 -0.096 -7.679 13.451 1.00 8.08 C ATOM 1336 CD GLU A 84 -0.652 -7.333 14.817 1.00 8.96 C ATOM 1337 OE1 GLU A 84 -0.202 -6.328 15.407 1.00 9.19 O ATOM 1338 OE2 GLU A 84 -1.549 -8.051 15.305 1.00 9.57 O ATOM 0 H GLU A 84 2.995 -8.268 12.405 1.00 7.12 H new ATOM 0 HA GLU A 84 0.729 -7.129 10.862 1.00 6.82 H new ATOM 0 HB2 GLU A 84 1.706 -6.548 13.684 1.00 7.49 H new ATOM 0 HB3 GLU A 84 0.418 -5.686 12.866 1.00 7.49 H new ATOM 0 HG2 GLU A 84 -0.917 -7.756 12.738 1.00 8.08 H new ATOM 0 HG3 GLU A 84 0.380 -8.658 13.495 1.00 8.08 H new