USER MOD reduce.3.24.130724 H: found=0, std=0, add=424, rem=0, adj=13 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 Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc=-0.00693 (180deg=-0.166) USER MOD Single : A 22 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.045) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0.42) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.196 K(o=0.2,f=-11!) USER MOD Single : A 32 HIS : no HD1:sc= -0.425 K(o=-0.43,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 146:sc= 0.854 (180deg=-0.274!) USER MOD Single : A 34 ASN : amide:sc= -0.318 K(o=-0.32,f=-0.85) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.093 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.387 USER MOD Single : A 38 GLN : amide:sc= 0.394 X(o=0.39,f=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 148:sc= 1.38 USER MOD Single : A 76 HIS :FLIP no HD1:sc= -0.0688 F(o=-1.1,f=-0.069) USER MOD Single : A 77 ASN :FLIP amide:sc= -0.744 F(o=-5.2!,f=-0.74) USER MOD Single : A 78 THR OG1 : rot -47:sc= 0.43 USER MOD Single : A 81 THR OG1 : rot 30:sc= 0.854 USER MOD Single : A 82 THR OG1 : rot 103:sc= 0.192 USER MOD ----------------------------------------------------------------- ATOM 186 N PRO A 14 -7.360 4.800 2.821 1.00 2.96 N ATOM 187 CA PRO A 14 -7.495 3.807 3.894 1.00 3.12 C ATOM 188 C PRO A 14 -7.114 4.399 5.249 1.00 3.16 C ATOM 189 O PRO A 14 -7.908 4.393 6.189 1.00 3.95 O ATOM 190 CB PRO A 14 -6.515 2.696 3.498 1.00 3.21 C ATOM 191 CG PRO A 14 -6.204 2.942 2.060 1.00 3.04 C ATOM 192 CD PRO A 14 -6.316 4.422 1.859 1.00 2.83 C ATOM 0 HA PRO A 14 -8.520 3.452 4.000 1.00 3.12 H new ATOM 0 HB2 PRO A 14 -5.612 2.732 4.108 1.00 3.21 H new ATOM 0 HB3 PRO A 14 -6.958 1.711 3.642 1.00 3.21 H new ATOM 0 HG2 PRO A 14 -5.203 2.590 1.812 1.00 3.04 H new ATOM 0 HG3 PRO A 14 -6.900 2.407 1.414 1.00 3.04 H new ATOM 0 HD2 PRO A 14 -5.374 4.931 2.063 1.00 2.83 H new ATOM 0 HD3 PRO A 14 -6.598 4.672 0.836 1.00 2.83 H new ATOM 200 N ASP A 15 -5.932 5.003 5.299 1.00 2.58 N ATOM 201 CA ASP A 15 -5.474 5.710 6.495 1.00 2.76 C ATOM 202 C ASP A 15 -4.545 6.856 6.087 1.00 2.80 C ATOM 203 O ASP A 15 -3.660 7.272 6.836 1.00 3.20 O ATOM 204 CB ASP A 15 -4.756 4.741 7.451 1.00 2.91 C ATOM 205 CG ASP A 15 -4.567 5.307 8.853 1.00 3.39 C ATOM 206 OD1 ASP A 15 -4.967 6.466 9.093 1.00 3.44 O ATOM 207 OD2 ASP A 15 -4.015 4.603 9.724 1.00 4.04 O ATOM 0 H ASP A 15 -5.270 5.018 4.523 1.00 2.58 H new ATOM 0 HA ASP A 15 -6.336 6.123 7.020 1.00 2.76 H new ATOM 0 HB2 ASP A 15 -5.327 3.815 7.515 1.00 2.91 H new ATOM 0 HB3 ASP A 15 -3.781 4.487 7.035 1.00 2.91 H new ATOM 212 N GLY A 16 -4.741 7.346 4.870 1.00 2.64 N ATOM 213 CA GLY A 16 -3.925 8.430 4.381 1.00 2.83 C ATOM 214 C GLY A 16 -3.565 8.274 2.926 1.00 2.74 C ATOM 215 O GLY A 16 -3.193 9.246 2.275 1.00 2.98 O ATOM 0 H GLY A 16 -5.449 7.011 4.217 1.00 2.64 H new ATOM 0 HA2 GLY A 16 -4.456 9.371 4.521 1.00 2.83 H new ATOM 0 HA3 GLY A 16 -3.012 8.488 4.973 1.00 2.83 H new ATOM 219 N TRP A 17 -3.511 7.032 2.465 1.00 2.43 N ATOM 220 CA TRP A 17 -3.028 6.760 1.119 1.00 2.32 C ATOM 221 C TRP A 17 -3.980 7.274 0.056 1.00 2.41 C ATOM 222 O TRP A 17 -5.195 7.111 0.152 1.00 2.63 O ATOM 223 CB TRP A 17 -2.864 5.255 0.897 1.00 2.37 C ATOM 224 CG TRP A 17 -1.583 4.686 1.404 1.00 2.21 C ATOM 225 CD1 TRP A 17 -1.445 3.598 2.214 1.00 2.46 C ATOM 226 CD2 TRP A 17 -0.259 5.153 1.123 1.00 2.15 C ATOM 227 NE1 TRP A 17 -0.117 3.356 2.450 1.00 2.74 N ATOM 228 CE2 TRP A 17 0.630 4.299 1.803 1.00 2.55 C ATOM 229 CE3 TRP A 17 0.263 6.211 0.368 1.00 2.02 C ATOM 230 CZ2 TRP A 17 2.007 4.464 1.755 1.00 2.86 C ATOM 231 CZ3 TRP A 17 1.632 6.371 0.325 1.00 2.16 C ATOM 232 CH2 TRP A 17 2.490 5.503 1.014 1.00 2.62 C ATOM 0 H TRP A 17 -3.792 6.207 2.995 1.00 2.43 H new ATOM 0 HA TRP A 17 -2.071 7.274 1.031 1.00 2.32 H new ATOM 0 HB2 TRP A 17 -3.692 4.738 1.381 1.00 2.37 H new ATOM 0 HB3 TRP A 17 -2.940 5.049 -0.171 1.00 2.37 H new ATOM 0 HD1 TRP A 17 -2.262 3.013 2.611 1.00 2.46 H new ATOM 0 HE1 TRP A 17 0.254 2.594 3.018 1.00 2.74 H new ATOM 0 HE3 TRP A 17 -0.390 6.884 -0.167 1.00 2.02 H new ATOM 0 HZ2 TRP A 17 2.671 3.796 2.284 1.00 2.86 H new ATOM 0 HZ3 TRP A 17 2.052 7.182 -0.252 1.00 2.16 H new ATOM 0 HH2 TRP A 17 3.557 5.660 0.957 1.00 2.62 H new ATOM 243 N GLU A 18 -3.392 7.778 -1.003 1.00 2.32 N ATOM 244 CA GLU A 18 -4.114 8.237 -2.170 1.00 2.54 C ATOM 245 C GLU A 18 -3.317 7.832 -3.403 1.00 2.34 C ATOM 246 O GLU A 18 -2.198 8.302 -3.606 1.00 2.07 O ATOM 247 CB GLU A 18 -4.286 9.758 -2.104 1.00 2.88 C ATOM 248 CG GLU A 18 -5.056 10.352 -3.268 1.00 3.57 C ATOM 249 CD GLU A 18 -5.278 11.840 -3.105 1.00 4.04 C ATOM 250 OE1 GLU A 18 -4.288 12.573 -2.906 1.00 3.72 O ATOM 251 OE2 GLU A 18 -6.444 12.283 -3.180 1.00 4.87 O ATOM 0 H GLU A 18 -2.380 7.883 -1.081 1.00 2.32 H new ATOM 0 HA GLU A 18 -5.107 7.790 -2.214 1.00 2.54 H new ATOM 0 HB2 GLU A 18 -4.799 10.014 -1.177 1.00 2.88 H new ATOM 0 HB3 GLU A 18 -3.300 10.222 -2.062 1.00 2.88 H new ATOM 0 HG2 GLU A 18 -4.512 10.167 -4.194 1.00 3.57 H new ATOM 0 HG3 GLU A 18 -6.019 9.850 -3.358 1.00 3.57 H new ATOM 258 N LYS A 19 -3.801 6.814 -4.090 1.00 2.59 N ATOM 259 CA LYS A 19 -3.053 6.214 -5.184 1.00 2.56 C ATOM 260 C LYS A 19 -3.704 6.497 -6.535 1.00 3.09 C ATOM 261 O LYS A 19 -4.919 6.347 -6.701 1.00 3.59 O ATOM 262 CB LYS A 19 -2.877 4.704 -4.943 1.00 2.67 C ATOM 263 CG LYS A 19 -4.158 3.949 -4.601 1.00 3.13 C ATOM 264 CD LYS A 19 -4.894 3.490 -5.852 1.00 3.46 C ATOM 265 CE LYS A 19 -6.229 2.852 -5.516 1.00 3.61 C ATOM 266 NZ LYS A 19 -6.989 2.487 -6.740 1.00 4.50 N ATOM 0 H LYS A 19 -4.708 6.384 -3.911 1.00 2.59 H new ATOM 0 HA LYS A 19 -2.064 6.672 -5.212 1.00 2.56 H new ATOM 0 HB2 LYS A 19 -2.438 4.258 -5.836 1.00 2.67 H new ATOM 0 HB3 LYS A 19 -2.163 4.562 -4.132 1.00 2.67 H new ATOM 0 HG2 LYS A 19 -3.916 3.084 -3.983 1.00 3.13 H new ATOM 0 HG3 LYS A 19 -4.811 4.590 -4.010 1.00 3.13 H new ATOM 0 HD2 LYS A 19 -5.054 4.342 -6.513 1.00 3.46 H new ATOM 0 HD3 LYS A 19 -4.276 2.776 -6.396 1.00 3.46 H new ATOM 0 HE2 LYS A 19 -6.064 1.960 -4.911 1.00 3.61 H new ATOM 0 HE3 LYS A 19 -6.820 3.541 -4.913 1.00 3.61 H new ATOM 0 HZ1 LYS A 19 -7.895 2.054 -6.470 1.00 4.50 H new ATOM 0 HZ2 LYS A 19 -7.168 3.342 -7.305 1.00 4.50 H new ATOM 0 HZ3 LYS A 19 -6.436 1.810 -7.303 1.00 4.50 H new ATOM 280 N LYS A 20 -2.916 7.023 -7.460 1.00 3.04 N ATOM 281 CA LYS A 20 -3.423 7.401 -8.770 1.00 3.61 C ATOM 282 C LYS A 20 -2.598 6.767 -9.880 1.00 3.64 C ATOM 283 O LYS A 20 -1.388 6.973 -9.952 1.00 3.30 O ATOM 284 CB LYS A 20 -3.399 8.917 -8.916 1.00 3.82 C ATOM 285 CG LYS A 20 -3.992 9.415 -10.223 1.00 4.51 C ATOM 286 CD LYS A 20 -5.449 9.014 -10.359 1.00 4.87 C ATOM 287 CE LYS A 20 -6.047 9.525 -11.655 1.00 5.62 C ATOM 288 NZ LYS A 20 -6.088 11.009 -11.701 1.00 6.54 N ATOM 0 H LYS A 20 -1.920 7.198 -7.327 1.00 3.04 H new ATOM 0 HA LYS A 20 -4.448 7.041 -8.855 1.00 3.61 H new ATOM 0 HB2 LYS A 20 -3.948 9.362 -8.086 1.00 3.82 H new ATOM 0 HB3 LYS A 20 -2.369 9.264 -8.839 1.00 3.82 H new ATOM 0 HG2 LYS A 20 -3.906 10.500 -10.273 1.00 4.51 H new ATOM 0 HG3 LYS A 20 -3.422 9.011 -11.060 1.00 4.51 H new ATOM 0 HD2 LYS A 20 -5.534 7.928 -10.321 1.00 4.87 H new ATOM 0 HD3 LYS A 20 -6.016 9.407 -9.515 1.00 4.87 H new ATOM 0 HE2 LYS A 20 -5.462 9.152 -12.496 1.00 5.62 H new ATOM 0 HE3 LYS A 20 -7.057 9.131 -11.769 1.00 5.62 H new ATOM 0 HZ1 LYS A 20 -6.680 11.315 -12.499 1.00 6.54 H new ATOM 0 HZ2 LYS A 20 -6.489 11.373 -10.813 1.00 6.54 H new ATOM 0 HZ3 LYS A 20 -5.124 11.379 -11.823 1.00 6.54 H new ATOM 302 N ILE A 21 -3.247 5.996 -10.741 1.00 4.13 N ATOM 303 CA ILE A 21 -2.556 5.348 -11.845 1.00 4.31 C ATOM 304 C ILE A 21 -2.246 6.343 -12.974 1.00 4.63 C ATOM 305 O ILE A 21 -3.100 7.128 -13.389 1.00 5.09 O ATOM 306 CB ILE A 21 -3.370 4.145 -12.393 1.00 4.79 C ATOM 307 CG1 ILE A 21 -2.610 3.456 -13.532 1.00 5.07 C ATOM 308 CG2 ILE A 21 -4.755 4.587 -12.854 1.00 5.31 C ATOM 309 CD1 ILE A 21 -3.288 2.207 -14.058 1.00 5.07 C ATOM 0 H ILE A 21 -4.248 5.805 -10.696 1.00 4.13 H new ATOM 0 HA ILE A 21 -1.611 4.971 -11.455 1.00 4.31 H new ATOM 0 HB ILE A 21 -3.501 3.426 -11.584 1.00 4.79 H new ATOM 0 HG12 ILE A 21 -2.486 4.163 -14.352 1.00 5.07 H new ATOM 0 HG13 ILE A 21 -1.611 3.195 -13.183 1.00 5.07 H new ATOM 0 HG21 ILE A 21 -5.304 3.725 -13.233 1.00 5.31 H new ATOM 0 HG22 ILE A 21 -5.297 5.022 -12.014 1.00 5.31 H new ATOM 0 HG23 ILE A 21 -4.655 5.330 -13.645 1.00 5.31 H new ATOM 0 HD11 ILE A 21 -2.689 1.778 -14.861 1.00 5.07 H new ATOM 0 HD12 ILE A 21 -3.387 1.480 -13.252 1.00 5.07 H new ATOM 0 HD13 ILE A 21 -4.276 2.463 -14.440 1.00 5.07 H new ATOM 321 N GLN A 22 -1.021 6.270 -13.477 1.00 4.51 N ATOM 322 CA GLN A 22 -0.574 7.062 -14.609 1.00 4.91 C ATOM 323 C GLN A 22 -0.613 6.175 -15.844 1.00 5.34 C ATOM 324 O GLN A 22 -0.497 4.956 -15.717 1.00 5.26 O ATOM 325 CB GLN A 22 0.848 7.584 -14.351 1.00 4.62 C ATOM 326 CG GLN A 22 1.429 8.436 -15.471 1.00 4.92 C ATOM 327 CD GLN A 22 0.617 9.685 -15.745 1.00 5.22 C ATOM 328 OE1 GLN A 22 0.360 10.486 -14.848 1.00 5.91 O ATOM 329 NE2 GLN A 22 0.238 9.875 -16.995 1.00 5.09 N ATOM 0 H GLN A 22 -0.302 5.650 -13.103 1.00 4.51 H new ATOM 0 HA GLN A 22 -1.222 7.926 -14.757 1.00 4.91 H new ATOM 0 HB2 GLN A 22 0.843 8.171 -13.432 1.00 4.62 H new ATOM 0 HB3 GLN A 22 1.507 6.733 -14.182 1.00 4.62 H new ATOM 0 HG2 GLN A 22 2.449 8.721 -15.212 1.00 4.92 H new ATOM 0 HG3 GLN A 22 1.487 7.840 -16.382 1.00 4.92 H new ATOM 0 HE21 GLN A 22 0.472 9.185 -17.709 1.00 5.09 H new ATOM 0 HE22 GLN A 22 -0.289 10.711 -17.247 1.00 5.09 H new ATOM 338 N SER A 23 -0.865 6.761 -17.008 1.00 5.91 N ATOM 339 CA SER A 23 -1.050 6.001 -18.249 1.00 6.43 C ATOM 340 C SER A 23 0.173 5.137 -18.611 1.00 6.31 C ATOM 341 O SER A 23 0.065 4.232 -19.437 1.00 6.66 O ATOM 342 CB SER A 23 -1.380 6.961 -19.396 1.00 6.96 C ATOM 343 OG SER A 23 -1.893 6.271 -20.521 1.00 6.98 O ATOM 0 H SER A 23 -0.948 7.771 -17.124 1.00 5.91 H new ATOM 0 HA SER A 23 -1.880 5.313 -18.087 1.00 6.43 H new ATOM 0 HB2 SER A 23 -2.108 7.698 -19.057 1.00 6.96 H new ATOM 0 HB3 SER A 23 -0.482 7.509 -19.683 1.00 6.96 H new ATOM 0 HG SER A 23 -2.095 6.912 -21.234 1.00 6.98 H new ATOM 349 N ASP A 24 1.283 5.309 -17.893 1.00 5.90 N ATOM 350 CA ASP A 24 2.447 4.431 -18.063 1.00 5.89 C ATOM 351 C ASP A 24 2.230 3.118 -17.324 1.00 5.75 C ATOM 352 O ASP A 24 3.074 2.222 -17.374 1.00 6.08 O ATOM 353 CB ASP A 24 3.731 5.090 -17.539 1.00 5.59 C ATOM 354 CG ASP A 24 4.262 6.189 -18.438 1.00 6.11 C ATOM 355 OD1 ASP A 24 3.538 6.587 -19.375 1.00 6.50 O ATOM 356 OD2 ASP A 24 5.407 6.642 -18.235 1.00 6.35 O ATOM 0 H ASP A 24 1.403 6.041 -17.193 1.00 5.90 H new ATOM 0 HA ASP A 24 2.559 4.244 -19.131 1.00 5.89 H new ATOM 0 HB2 ASP A 24 3.539 5.504 -16.549 1.00 5.59 H new ATOM 0 HB3 ASP A 24 4.499 4.326 -17.421 1.00 5.59 H new ATOM 361 N ASN A 25 1.151 3.091 -16.535 1.00 5.39 N ATOM 362 CA ASN A 25 0.775 1.961 -15.678 1.00 5.27 C ATOM 363 C ASN A 25 1.499 2.074 -14.343 1.00 4.75 C ATOM 364 O ASN A 25 1.638 1.100 -13.606 1.00 4.75 O ATOM 365 CB ASN A 25 1.048 0.603 -16.336 1.00 5.73 C ATOM 366 CG ASN A 25 -0.020 -0.425 -16.013 1.00 5.79 C ATOM 367 OD1 ASN A 25 -0.271 -0.749 -14.852 1.00 6.10 O ATOM 368 ND2 ASN A 25 -0.659 -0.949 -17.046 1.00 5.88 N ATOM 0 H ASN A 25 0.499 3.873 -16.473 1.00 5.39 H new ATOM 0 HA ASN A 25 -0.302 2.010 -15.516 1.00 5.27 H new ATOM 0 HB2 ASN A 25 1.108 0.732 -17.417 1.00 5.73 H new ATOM 0 HB3 ASN A 25 2.018 0.231 -16.005 1.00 5.73 H new ATOM 0 HD21 ASN A 25 -1.388 -1.647 -16.895 1.00 5.88 H new ATOM 0 HD22 ASN A 25 -0.423 -0.655 -17.994 1.00 5.88 H new ATOM 375 N ARG A 26 1.919 3.293 -14.017 1.00 4.42 N ATOM 376 CA ARG A 26 2.571 3.569 -12.741 1.00 3.96 C ATOM 377 C ARG A 26 1.585 4.234 -11.798 1.00 3.59 C ATOM 378 O ARG A 26 1.036 5.278 -12.126 1.00 3.63 O ATOM 379 CB ARG A 26 3.775 4.496 -12.941 1.00 3.97 C ATOM 380 CG ARG A 26 4.874 3.916 -13.814 1.00 4.31 C ATOM 381 CD ARG A 26 5.889 3.113 -13.006 1.00 4.08 C ATOM 382 NE ARG A 26 5.345 1.863 -12.481 1.00 4.30 N ATOM 383 CZ ARG A 26 4.949 0.840 -13.242 1.00 4.23 C ATOM 384 NH1 ARG A 26 5.090 0.891 -14.564 1.00 4.02 N ATOM 385 NH2 ARG A 26 4.448 -0.247 -12.679 1.00 4.81 N ATOM 0 H ARG A 26 1.819 4.108 -14.622 1.00 4.42 H new ATOM 0 HA ARG A 26 2.915 2.625 -12.317 1.00 3.96 H new ATOM 0 HB2 ARG A 26 3.430 5.430 -13.385 1.00 3.97 H new ATOM 0 HB3 ARG A 26 4.194 4.743 -11.966 1.00 3.97 H new ATOM 0 HG2 ARG A 26 4.430 3.275 -14.576 1.00 4.31 H new ATOM 0 HG3 ARG A 26 5.386 4.725 -14.336 1.00 4.31 H new ATOM 0 HD2 ARG A 26 6.751 2.891 -13.635 1.00 4.08 H new ATOM 0 HD3 ARG A 26 6.248 3.723 -12.177 1.00 4.08 H new ATOM 0 HE ARG A 26 5.262 1.766 -11.469 1.00 4.30 H new ATOM 0 HH11 ARG A 26 5.503 1.715 -15.001 1.00 4.02 H new ATOM 0 HH12 ARG A 26 4.786 0.106 -15.140 1.00 4.02 H new ATOM 0 HH21 ARG A 26 4.364 -0.303 -11.664 1.00 4.81 H new ATOM 0 HH22 ARG A 26 4.145 -1.029 -13.260 1.00 4.81 H new ATOM 399 N VAL A 27 1.370 3.663 -10.630 1.00 3.34 N ATOM 400 CA VAL A 27 0.464 4.273 -9.670 1.00 3.01 C ATOM 401 C VAL A 27 1.235 5.145 -8.699 1.00 2.57 C ATOM 402 O VAL A 27 2.055 4.653 -7.939 1.00 2.50 O ATOM 403 CB VAL A 27 -0.343 3.208 -8.901 1.00 3.07 C ATOM 404 CG1 VAL A 27 -1.307 3.859 -7.925 1.00 2.85 C ATOM 405 CG2 VAL A 27 -1.094 2.302 -9.866 1.00 3.60 C ATOM 0 H VAL A 27 1.801 2.791 -10.323 1.00 3.34 H new ATOM 0 HA VAL A 27 -0.240 4.893 -10.225 1.00 3.01 H new ATOM 0 HB VAL A 27 0.359 2.599 -8.332 1.00 3.07 H new ATOM 0 HG11 VAL A 27 -1.865 3.087 -7.395 1.00 2.85 H new ATOM 0 HG12 VAL A 27 -0.748 4.460 -7.208 1.00 2.85 H new ATOM 0 HG13 VAL A 27 -2.001 4.498 -8.471 1.00 2.85 H new ATOM 0 HG21 VAL A 27 -1.657 1.558 -9.303 1.00 3.60 H new ATOM 0 HG22 VAL A 27 -1.781 2.899 -10.466 1.00 3.60 H new ATOM 0 HG23 VAL A 27 -0.383 1.799 -10.521 1.00 3.60 H new ATOM 415 N TYR A 28 0.975 6.444 -8.695 1.00 2.50 N ATOM 416 CA TYR A 28 1.647 7.283 -7.730 1.00 2.22 C ATOM 417 C TYR A 28 0.950 7.128 -6.394 1.00 1.94 C ATOM 418 O TYR A 28 -0.247 6.845 -6.345 1.00 2.06 O ATOM 419 CB TYR A 28 1.743 8.755 -8.200 1.00 2.55 C ATOM 420 CG TYR A 28 0.523 9.657 -8.047 1.00 2.84 C ATOM 421 CD1 TYR A 28 -0.057 9.908 -6.808 1.00 3.17 C ATOM 422 CD2 TYR A 28 0.004 10.320 -9.152 1.00 3.16 C ATOM 423 CE1 TYR A 28 -1.119 10.782 -6.676 1.00 3.80 C ATOM 424 CE2 TYR A 28 -1.064 11.192 -9.030 1.00 3.71 C ATOM 425 CZ TYR A 28 -1.621 11.422 -7.787 1.00 4.03 C ATOM 426 OH TYR A 28 -2.679 12.298 -7.652 1.00 4.79 O ATOM 0 H TYR A 28 0.329 6.920 -9.324 1.00 2.50 H new ATOM 0 HA TYR A 28 2.683 6.962 -7.622 1.00 2.22 H new ATOM 0 HB2 TYR A 28 2.567 9.221 -7.660 1.00 2.55 H new ATOM 0 HB3 TYR A 28 2.017 8.747 -9.255 1.00 2.55 H new ATOM 0 HD1 TYR A 28 0.330 9.410 -5.932 1.00 3.17 H new ATOM 0 HD2 TYR A 28 0.442 10.152 -10.125 1.00 3.16 H new ATOM 0 HE1 TYR A 28 -1.554 10.963 -5.704 1.00 3.80 H new ATOM 0 HE2 TYR A 28 -1.460 11.690 -9.903 1.00 3.71 H new ATOM 0 HH TYR A 28 -2.913 12.666 -8.530 1.00 4.79 H new ATOM 436 N PHE A 29 1.669 7.350 -5.316 1.00 1.79 N ATOM 437 CA PHE A 29 1.067 7.265 -4.014 1.00 1.73 C ATOM 438 C PHE A 29 1.347 8.492 -3.184 1.00 1.86 C ATOM 439 O PHE A 29 2.431 9.067 -3.246 1.00 2.06 O ATOM 440 CB PHE A 29 1.443 5.977 -3.277 1.00 1.99 C ATOM 441 CG PHE A 29 2.894 5.579 -3.196 1.00 2.13 C ATOM 442 CD1 PHE A 29 3.540 4.993 -4.270 1.00 2.08 C ATOM 443 CD2 PHE A 29 3.563 5.666 -1.993 1.00 2.60 C ATOM 444 CE1 PHE A 29 4.828 4.506 -4.138 1.00 2.45 C ATOM 445 CE2 PHE A 29 4.851 5.199 -1.860 1.00 3.04 C ATOM 446 CZ PHE A 29 5.481 4.611 -2.934 1.00 3.07 C ATOM 0 H PHE A 29 2.661 7.588 -5.319 1.00 1.79 H new ATOM 0 HA PHE A 29 -0.011 7.225 -4.174 1.00 1.73 H new ATOM 0 HB2 PHE A 29 1.067 6.060 -2.257 1.00 1.99 H new ATOM 0 HB3 PHE A 29 0.903 5.157 -3.751 1.00 1.99 H new ATOM 0 HD1 PHE A 29 3.034 4.915 -5.221 1.00 2.08 H new ATOM 0 HD2 PHE A 29 3.068 6.108 -1.141 1.00 2.60 H new ATOM 0 HE1 PHE A 29 5.320 4.044 -4.981 1.00 2.45 H new ATOM 0 HE2 PHE A 29 5.366 5.294 -0.916 1.00 3.04 H new ATOM 0 HZ PHE A 29 6.487 4.233 -2.830 1.00 3.07 H new ATOM 456 N VAL A 30 0.347 8.894 -2.430 1.00 1.99 N ATOM 457 CA VAL A 30 0.438 10.055 -1.578 1.00 2.34 C ATOM 458 C VAL A 30 -0.125 9.701 -0.223 1.00 2.41 C ATOM 459 O VAL A 30 -1.293 9.334 -0.106 1.00 2.51 O ATOM 460 CB VAL A 30 -0.343 11.261 -2.151 1.00 2.69 C ATOM 461 CG1 VAL A 30 -0.220 12.473 -1.236 1.00 3.20 C ATOM 462 CG2 VAL A 30 0.138 11.603 -3.553 1.00 2.66 C ATOM 0 H VAL A 30 -0.556 8.421 -2.392 1.00 1.99 H new ATOM 0 HA VAL A 30 1.487 10.344 -1.508 1.00 2.34 H new ATOM 0 HB VAL A 30 -1.395 10.980 -2.209 1.00 2.69 H new ATOM 0 HG11 VAL A 30 -0.778 13.308 -1.661 1.00 3.20 H new ATOM 0 HG12 VAL A 30 -0.624 12.229 -0.253 1.00 3.20 H new ATOM 0 HG13 VAL A 30 0.830 12.750 -1.138 1.00 3.20 H new ATOM 0 HG21 VAL A 30 -0.427 12.454 -3.934 1.00 2.66 H new ATOM 0 HG22 VAL A 30 1.198 11.855 -3.523 1.00 2.66 H new ATOM 0 HG23 VAL A 30 -0.012 10.745 -4.209 1.00 2.66 H new ATOM 472 N ASN A 31 0.689 9.825 0.796 1.00 2.50 N ATOM 473 CA ASN A 31 0.236 9.559 2.140 1.00 2.69 C ATOM 474 C ASN A 31 -0.057 10.876 2.825 1.00 3.18 C ATOM 475 O ASN A 31 0.749 11.802 2.756 1.00 3.52 O ATOM 476 CB ASN A 31 1.308 8.773 2.898 1.00 2.82 C ATOM 477 CG ASN A 31 0.874 8.380 4.292 1.00 3.09 C ATOM 478 OD1 ASN A 31 0.717 9.226 5.168 1.00 3.51 O ATOM 479 ND2 ASN A 31 0.669 7.089 4.504 1.00 3.11 N ATOM 0 H ASN A 31 1.666 10.108 0.722 1.00 2.50 H new ATOM 0 HA ASN A 31 -0.674 8.959 2.122 1.00 2.69 H new ATOM 0 HB2 ASN A 31 1.559 7.875 2.334 1.00 2.82 H new ATOM 0 HB3 ASN A 31 2.215 9.374 2.961 1.00 2.82 H new ATOM 0 HD21 ASN A 31 0.369 6.764 5.423 1.00 3.11 H new ATOM 0 HD22 ASN A 31 0.811 6.419 3.748 1.00 3.11 H new ATOM 486 N HIS A 32 -1.262 11.010 3.357 1.00 3.31 N ATOM 487 CA HIS A 32 -1.693 12.287 3.907 1.00 3.83 C ATOM 488 C HIS A 32 -1.407 12.363 5.399 1.00 4.20 C ATOM 489 O HIS A 32 -1.561 13.415 6.013 1.00 4.69 O ATOM 490 CB HIS A 32 -3.189 12.528 3.660 1.00 3.95 C ATOM 491 CG HIS A 32 -3.601 12.590 2.214 1.00 3.74 C ATOM 492 ND1 HIS A 32 -4.821 13.085 1.811 1.00 4.36 N ATOM 493 CD2 HIS A 32 -2.973 12.187 1.081 1.00 3.38 C ATOM 494 CE1 HIS A 32 -4.929 12.986 0.501 1.00 4.42 C ATOM 495 NE2 HIS A 32 -3.822 12.447 0.029 1.00 3.76 N ATOM 0 H HIS A 32 -1.952 10.261 3.420 1.00 3.31 H new ATOM 0 HA HIS A 32 -1.125 13.064 3.395 1.00 3.83 H new ATOM 0 HB2 HIS A 32 -3.753 11.733 4.148 1.00 3.95 H new ATOM 0 HB3 HIS A 32 -3.474 13.463 4.142 1.00 3.95 H new ATOM 0 HD2 HIS A 32 -1.990 11.745 1.016 1.00 3.38 H new ATOM 0 HE1 HIS A 32 -5.781 13.294 -0.087 1.00 4.42 H new ATOM 0 HE2 HIS A 32 -3.627 12.254 -0.953 1.00 3.76 H new ATOM 504 N LYS A 33 -0.982 11.250 5.980 1.00 4.07 N ATOM 505 CA LYS A 33 -0.640 11.214 7.394 1.00 4.49 C ATOM 506 C LYS A 33 0.703 11.907 7.610 1.00 4.79 C ATOM 507 O LYS A 33 0.866 12.698 8.538 1.00 5.24 O ATOM 508 CB LYS A 33 -0.581 9.766 7.896 1.00 4.49 C ATOM 509 CG LYS A 33 -0.525 9.635 9.411 1.00 5.01 C ATOM 510 CD LYS A 33 -0.358 8.184 9.843 1.00 4.92 C ATOM 511 CE LYS A 33 -1.525 7.316 9.395 1.00 5.03 C ATOM 512 NZ LYS A 33 -2.792 7.680 10.083 1.00 5.02 N ATOM 0 H LYS A 33 -0.866 10.361 5.494 1.00 4.07 H new ATOM 0 HA LYS A 33 -1.410 11.738 7.960 1.00 4.49 H new ATOM 0 HB2 LYS A 33 -1.455 9.229 7.528 1.00 4.49 H new ATOM 0 HB3 LYS A 33 0.295 9.280 7.467 1.00 4.49 H new ATOM 0 HG2 LYS A 33 0.304 10.228 9.798 1.00 5.01 H new ATOM 0 HG3 LYS A 33 -1.438 10.042 9.846 1.00 5.01 H new ATOM 0 HD2 LYS A 33 0.569 7.787 9.429 1.00 4.92 H new ATOM 0 HD3 LYS A 33 -0.268 8.137 10.928 1.00 4.92 H new ATOM 0 HE2 LYS A 33 -1.657 7.415 8.318 1.00 5.03 H new ATOM 0 HE3 LYS A 33 -1.294 6.269 9.593 1.00 5.03 H new ATOM 0 HZ1 LYS A 33 -3.592 7.542 9.433 1.00 5.02 H new ATOM 0 HZ2 LYS A 33 -2.918 7.076 10.921 1.00 5.02 H new ATOM 0 HZ3 LYS A 33 -2.753 8.677 10.377 1.00 5.02 H new ATOM 526 N ASN A 34 1.679 11.541 6.784 1.00 4.61 N ATOM 527 CA ASN A 34 3.039 12.064 6.916 1.00 4.97 C ATOM 528 C ASN A 34 3.351 13.045 5.780 1.00 4.94 C ATOM 529 O ASN A 34 4.379 13.720 5.792 1.00 5.32 O ATOM 530 CB ASN A 34 4.042 10.892 6.926 1.00 5.05 C ATOM 531 CG ASN A 34 5.475 11.295 7.255 1.00 5.12 C ATOM 532 OD1 ASN A 34 6.169 11.911 6.447 1.00 5.60 O ATOM 533 ND2 ASN A 34 5.935 10.933 8.445 1.00 4.96 N ATOM 0 H ASN A 34 1.555 10.883 6.014 1.00 4.61 H new ATOM 0 HA ASN A 34 3.125 12.608 7.856 1.00 4.97 H new ATOM 0 HB2 ASN A 34 3.710 10.151 7.653 1.00 5.05 H new ATOM 0 HB3 ASN A 34 4.028 10.409 5.949 1.00 5.05 H new ATOM 0 HD21 ASN A 34 6.891 11.165 8.714 1.00 4.96 H new ATOM 0 HD22 ASN A 34 5.333 10.423 9.091 1.00 4.96 H new ATOM 540 N ARG A 35 2.413 13.167 4.838 1.00 4.55 N ATOM 541 CA ARG A 35 2.568 14.059 3.680 1.00 4.59 C ATOM 542 C ARG A 35 3.758 13.629 2.827 1.00 4.46 C ATOM 543 O ARG A 35 4.871 14.130 2.983 1.00 4.88 O ATOM 544 CB ARG A 35 2.735 15.528 4.105 1.00 5.21 C ATOM 545 CG ARG A 35 1.436 16.241 4.459 1.00 5.62 C ATOM 546 CD ARG A 35 0.735 15.600 5.645 1.00 5.89 C ATOM 547 NE ARG A 35 -0.446 16.351 6.080 1.00 6.10 N ATOM 548 CZ ARG A 35 -1.559 16.521 5.355 1.00 6.21 C ATOM 549 NH1 ARG A 35 -1.640 16.044 4.113 1.00 6.16 N ATOM 550 NH2 ARG A 35 -2.592 17.170 5.878 1.00 6.62 N ATOM 0 H ARG A 35 1.530 12.656 4.853 1.00 4.55 H new ATOM 0 HA ARG A 35 1.654 13.982 3.091 1.00 4.59 H new ATOM 0 HB2 ARG A 35 3.402 15.569 4.966 1.00 5.21 H new ATOM 0 HB3 ARG A 35 3.224 16.072 3.297 1.00 5.21 H new ATOM 0 HG2 ARG A 35 1.647 17.286 4.685 1.00 5.62 H new ATOM 0 HG3 ARG A 35 0.770 16.230 3.596 1.00 5.62 H new ATOM 0 HD2 ARG A 35 0.438 14.585 5.381 1.00 5.89 H new ATOM 0 HD3 ARG A 35 1.436 15.520 6.476 1.00 5.89 H new ATOM 0 HE ARG A 35 -0.418 16.777 7.006 1.00 6.10 H new ATOM 0 HH11 ARG A 35 -0.850 15.544 3.706 1.00 6.16 H new ATOM 0 HH12 ARG A 35 -2.492 16.179 3.569 1.00 6.16 H new ATOM 0 HH21 ARG A 35 -2.536 17.537 6.828 1.00 6.62 H new ATOM 0 HH22 ARG A 35 -3.442 17.302 5.330 1.00 6.62 H new ATOM 564 N THR A 36 3.524 12.661 1.960 1.00 3.91 N ATOM 565 CA THR A 36 4.579 12.118 1.112 1.00 3.75 C ATOM 566 C THR A 36 3.995 11.615 -0.206 1.00 3.20 C ATOM 567 O THR A 36 2.992 10.904 -0.201 1.00 2.85 O ATOM 568 CB THR A 36 5.305 10.953 1.822 1.00 3.85 C ATOM 569 OG1 THR A 36 5.652 11.333 3.160 1.00 4.03 O ATOM 570 CG2 THR A 36 6.564 10.550 1.068 1.00 4.12 C ATOM 0 H THR A 36 2.610 12.231 1.821 1.00 3.91 H new ATOM 0 HA THR A 36 5.294 12.917 0.912 1.00 3.75 H new ATOM 0 HB THR A 36 4.627 10.100 1.846 1.00 3.85 H new ATOM 0 HG1 THR A 36 6.110 10.589 3.603 1.00 4.03 H new ATOM 0 HG21 THR A 36 7.054 9.728 1.591 1.00 4.12 H new ATOM 0 HG22 THR A 36 6.298 10.232 0.060 1.00 4.12 H new ATOM 0 HG23 THR A 36 7.243 11.401 1.013 1.00 4.12 H new ATOM 578 N THR A 37 4.671 11.893 -1.317 1.00 3.20 N ATOM 579 CA THR A 37 4.263 11.346 -2.603 1.00 2.81 C ATOM 580 C THR A 37 5.407 10.536 -3.223 1.00 2.67 C ATOM 581 O THR A 37 6.583 10.843 -3.004 1.00 2.94 O ATOM 582 CB THR A 37 3.806 12.463 -3.573 1.00 3.04 C ATOM 583 OG1 THR A 37 3.207 11.895 -4.748 1.00 3.00 O ATOM 584 CG2 THR A 37 4.966 13.361 -3.981 1.00 3.63 C ATOM 0 H THR A 37 5.498 12.490 -1.351 1.00 3.20 H new ATOM 0 HA THR A 37 3.413 10.685 -2.431 1.00 2.81 H new ATOM 0 HB THR A 37 3.070 13.069 -3.044 1.00 3.04 H new ATOM 0 HG1 THR A 37 2.922 12.614 -5.350 1.00 3.00 H new ATOM 0 HG21 THR A 37 4.607 14.133 -4.662 1.00 3.63 H new ATOM 0 HG22 THR A 37 5.393 13.829 -3.094 1.00 3.63 H new ATOM 0 HG23 THR A 37 5.730 12.764 -4.480 1.00 3.63 H new ATOM 592 N GLN A 38 5.054 9.478 -3.949 1.00 2.38 N ATOM 593 CA GLN A 38 6.031 8.574 -4.562 1.00 2.46 C ATOM 594 C GLN A 38 5.399 7.857 -5.753 1.00 2.29 C ATOM 595 O GLN A 38 4.249 7.452 -5.682 1.00 2.10 O ATOM 596 CB GLN A 38 6.499 7.517 -3.555 1.00 2.65 C ATOM 597 CG GLN A 38 7.325 8.055 -2.394 1.00 3.07 C ATOM 598 CD GLN A 38 7.832 6.958 -1.475 1.00 3.33 C ATOM 599 OE1 GLN A 38 8.685 6.152 -1.853 1.00 3.86 O ATOM 600 NE2 GLN A 38 7.312 6.916 -0.261 1.00 3.46 N ATOM 0 H GLN A 38 4.084 9.221 -4.130 1.00 2.38 H new ATOM 0 HA GLN A 38 6.884 9.170 -4.887 1.00 2.46 H new ATOM 0 HB2 GLN A 38 5.623 7.007 -3.153 1.00 2.65 H new ATOM 0 HB3 GLN A 38 7.088 6.768 -4.084 1.00 2.65 H new ATOM 0 HG2 GLN A 38 8.174 8.615 -2.787 1.00 3.07 H new ATOM 0 HG3 GLN A 38 6.720 8.755 -1.818 1.00 3.07 H new ATOM 0 HE21 GLN A 38 6.608 7.600 0.016 1.00 3.46 H new ATOM 0 HE22 GLN A 38 7.615 6.200 0.399 1.00 3.46 H new ATOM 609 N TRP A 39 6.111 7.770 -6.863 1.00 2.49 N ATOM 610 CA TRP A 39 5.572 7.122 -8.061 1.00 2.56 C ATOM 611 C TRP A 39 5.936 5.633 -8.128 1.00 2.79 C ATOM 612 O TRP A 39 7.086 5.294 -8.414 1.00 3.11 O ATOM 613 CB TRP A 39 6.059 7.846 -9.320 1.00 2.89 C ATOM 614 CG TRP A 39 5.244 9.060 -9.669 1.00 3.16 C ATOM 615 CD1 TRP A 39 4.860 10.079 -8.839 1.00 3.81 C ATOM 616 CD2 TRP A 39 4.699 9.375 -10.955 1.00 3.25 C ATOM 617 NE1 TRP A 39 4.111 10.998 -9.529 1.00 4.19 N ATOM 618 CE2 TRP A 39 4.000 10.588 -10.831 1.00 3.84 C ATOM 619 CE3 TRP A 39 4.737 8.742 -12.198 1.00 3.30 C ATOM 620 CZ2 TRP A 39 3.342 11.182 -11.905 1.00 4.26 C ATOM 621 CZ3 TRP A 39 4.086 9.332 -13.263 1.00 3.84 C ATOM 622 CH2 TRP A 39 3.397 10.538 -13.111 1.00 4.21 C ATOM 0 H TRP A 39 7.058 8.135 -6.967 1.00 2.49 H new ATOM 0 HA TRP A 39 4.485 7.187 -8.005 1.00 2.56 H new ATOM 0 HB2 TRP A 39 7.098 8.144 -9.179 1.00 2.89 H new ATOM 0 HB3 TRP A 39 6.038 7.151 -10.160 1.00 2.89 H new ATOM 0 HD1 TRP A 39 5.111 10.149 -7.791 1.00 3.81 H new ATOM 0 HE1 TRP A 39 3.704 11.847 -9.137 1.00 4.19 H new ATOM 0 HE3 TRP A 39 5.265 7.809 -12.324 1.00 3.30 H new ATOM 0 HZ2 TRP A 39 2.809 12.114 -11.791 1.00 4.26 H new ATOM 0 HZ3 TRP A 39 4.110 8.853 -14.231 1.00 3.84 H new ATOM 0 HH2 TRP A 39 2.897 10.971 -13.964 1.00 4.21 H new ATOM 633 N GLU A 40 4.924 4.758 -7.976 1.00 2.82 N ATOM 634 CA GLU A 40 5.112 3.301 -8.111 1.00 3.21 C ATOM 635 C GLU A 40 3.869 2.531 -7.665 1.00 3.15 C ATOM 636 O GLU A 40 3.265 1.816 -8.472 1.00 3.33 O ATOM 637 CB GLU A 40 6.310 2.820 -7.284 1.00 3.55 C ATOM 638 CG GLU A 40 6.675 1.364 -7.524 1.00 4.37 C ATOM 639 CD GLU A 40 7.167 1.107 -8.935 1.00 4.74 C ATOM 640 OE1 GLU A 40 6.375 1.281 -9.882 1.00 4.86 O ATOM 641 OE2 GLU A 40 8.345 0.725 -9.106 1.00 5.22 O ATOM 0 H GLU A 40 3.967 5.035 -7.759 1.00 2.82 H new ATOM 0 HA GLU A 40 5.294 3.106 -9.168 1.00 3.21 H new ATOM 0 HB2 GLU A 40 7.173 3.444 -7.515 1.00 3.55 H new ATOM 0 HB3 GLU A 40 6.089 2.960 -6.226 1.00 3.55 H new ATOM 0 HG2 GLU A 40 7.447 1.066 -6.815 1.00 4.37 H new ATOM 0 HG3 GLU A 40 5.804 0.739 -7.328 1.00 4.37 H new ATOM 648 N ASP A 41 3.478 2.799 -6.403 1.00 3.06 N ATOM 649 CA ASP A 41 2.286 2.254 -5.713 1.00 3.14 C ATOM 650 C ASP A 41 2.685 1.337 -4.552 1.00 3.37 C ATOM 651 O ASP A 41 3.532 0.449 -4.699 1.00 3.87 O ATOM 652 CB ASP A 41 1.311 1.521 -6.646 1.00 3.72 C ATOM 653 CG ASP A 41 1.129 0.053 -6.304 1.00 4.51 C ATOM 654 OD1 ASP A 41 2.005 -0.767 -6.650 1.00 4.99 O ATOM 655 OD2 ASP A 41 0.119 -0.285 -5.674 1.00 4.85 O ATOM 0 H ASP A 41 4.009 3.432 -5.806 1.00 3.06 H new ATOM 0 HA ASP A 41 1.757 3.124 -5.325 1.00 3.14 H new ATOM 0 HB2 ASP A 41 0.341 2.017 -6.607 1.00 3.72 H new ATOM 0 HB3 ASP A 41 1.671 1.605 -7.672 1.00 3.72 H new ATOM 930 N GLY A 60 -0.316 -1.325 1.318 1.00 3.16 N ATOM 931 CA GLY A 60 0.114 -0.173 2.080 1.00 3.32 C ATOM 932 C GLY A 60 1.459 -0.402 2.710 1.00 3.18 C ATOM 933 O GLY A 60 1.740 0.095 3.805 1.00 4.03 O ATOM 0 HA2 GLY A 60 0.160 0.700 1.428 1.00 3.32 H new ATOM 0 HA3 GLY A 60 -0.620 0.047 2.855 1.00 3.32 H new ATOM 937 N TRP A 61 2.321 -1.063 1.961 1.00 2.47 N ATOM 938 CA TRP A 61 3.681 -1.300 2.391 1.00 2.71 C ATOM 939 C TRP A 61 4.654 -0.478 1.559 1.00 3.28 C ATOM 940 O TRP A 61 4.411 -0.208 0.383 1.00 3.41 O ATOM 941 CB TRP A 61 4.051 -2.780 2.266 1.00 2.23 C ATOM 942 CG TRP A 61 3.317 -3.707 3.191 1.00 2.41 C ATOM 943 CD1 TRP A 61 2.033 -4.152 3.076 1.00 2.88 C ATOM 944 CD2 TRP A 61 3.836 -4.295 4.383 1.00 3.08 C ATOM 945 NE1 TRP A 61 1.754 -5.046 4.083 1.00 3.83 N ATOM 946 CE2 TRP A 61 2.837 -5.130 4.910 1.00 3.89 C ATOM 947 CE3 TRP A 61 5.056 -4.216 5.041 1.00 3.50 C ATOM 948 CZ2 TRP A 61 3.025 -5.874 6.072 1.00 4.89 C ATOM 949 CZ3 TRP A 61 5.246 -4.948 6.194 1.00 4.40 C ATOM 950 CH2 TRP A 61 4.232 -5.768 6.703 1.00 5.02 C ATOM 0 H TRP A 61 2.098 -1.448 1.043 1.00 2.47 H new ATOM 0 HA TRP A 61 3.748 -1.003 3.438 1.00 2.71 H new ATOM 0 HB2 TRP A 61 3.867 -3.098 1.240 1.00 2.23 H new ATOM 0 HB3 TRP A 61 5.121 -2.886 2.446 1.00 2.23 H new ATOM 0 HD1 TRP A 61 1.338 -3.847 2.308 1.00 2.88 H new ATOM 0 HE1 TRP A 61 0.881 -5.562 4.194 1.00 3.83 H new ATOM 0 HE3 TRP A 61 5.846 -3.589 4.655 1.00 3.50 H new ATOM 0 HZ2 TRP A 61 2.245 -6.512 6.460 1.00 4.89 H new ATOM 0 HZ3 TRP A 61 6.192 -4.888 6.712 1.00 4.40 H new ATOM 0 HH2 TRP A 61 4.407 -6.327 7.611 1.00 5.02 H new ATOM 961 N GLU A 62 5.787 -0.171 2.154 1.00 4.13 N ATOM 962 CA GLU A 62 6.860 0.529 1.477 1.00 5.13 C ATOM 963 C GLU A 62 8.146 -0.264 1.626 1.00 5.51 C ATOM 964 O GLU A 62 8.309 -1.010 2.589 1.00 5.47 O ATOM 965 CB GLU A 62 7.060 1.930 2.056 1.00 6.22 C ATOM 966 CG GLU A 62 5.920 2.889 1.751 1.00 6.87 C ATOM 967 CD GLU A 62 6.373 4.336 1.734 1.00 7.77 C ATOM 968 OE1 GLU A 62 7.596 4.586 1.653 1.00 8.64 O ATOM 969 OE2 GLU A 62 5.509 5.234 1.782 1.00 7.78 O ATOM 0 H GLU A 62 5.992 -0.401 3.126 1.00 4.13 H new ATOM 0 HA GLU A 62 6.595 0.628 0.424 1.00 5.13 H new ATOM 0 HB2 GLU A 62 7.178 1.853 3.137 1.00 6.22 H new ATOM 0 HB3 GLU A 62 7.988 2.346 1.663 1.00 6.22 H new ATOM 0 HG2 GLU A 62 5.484 2.636 0.785 1.00 6.87 H new ATOM 0 HG3 GLU A 62 5.135 2.765 2.497 1.00 6.87 H new ATOM 976 N ILE A 63 9.057 -0.092 0.687 1.00 6.21 N ATOM 977 CA ILE A 63 10.339 -0.764 0.752 1.00 6.86 C ATOM 978 C ILE A 63 11.384 0.148 1.376 1.00 8.06 C ATOM 979 O ILE A 63 11.653 1.243 0.878 1.00 8.83 O ATOM 980 CB ILE A 63 10.817 -1.236 -0.640 1.00 7.28 C ATOM 981 CG1 ILE A 63 10.639 -0.118 -1.678 1.00 8.01 C ATOM 982 CG2 ILE A 63 10.062 -2.492 -1.059 1.00 6.40 C ATOM 983 CD1 ILE A 63 11.066 -0.506 -3.078 1.00 8.75 C ATOM 0 H ILE A 63 8.932 0.507 -0.129 1.00 6.21 H new ATOM 0 HA ILE A 63 10.209 -1.648 1.376 1.00 6.86 H new ATOM 0 HB ILE A 63 11.878 -1.477 -0.582 1.00 7.28 H new ATOM 0 HG12 ILE A 63 9.591 0.182 -1.698 1.00 8.01 H new ATOM 0 HG13 ILE A 63 11.214 0.753 -1.362 1.00 8.01 H new ATOM 0 HG21 ILE A 63 10.408 -2.814 -2.041 1.00 6.40 H new ATOM 0 HG22 ILE A 63 10.243 -3.284 -0.333 1.00 6.40 H new ATOM 0 HG23 ILE A 63 8.994 -2.277 -1.103 1.00 6.40 H new ATOM 0 HD11 ILE A 63 10.910 0.336 -3.753 1.00 8.75 H new ATOM 0 HD12 ILE A 63 12.122 -0.777 -3.074 1.00 8.75 H new ATOM 0 HD13 ILE A 63 10.474 -1.357 -3.416 1.00 8.75 H new ATOM 995 N ARG A 64 11.948 -0.289 2.485 1.00 8.35 N ATOM 996 CA ARG A 64 12.966 0.486 3.168 1.00 9.58 C ATOM 997 C ARG A 64 14.340 -0.105 2.886 1.00 10.31 C ATOM 998 O ARG A 64 14.621 -1.247 3.255 1.00 10.04 O ATOM 999 CB ARG A 64 12.697 0.517 4.676 1.00 9.70 C ATOM 1000 CG ARG A 64 13.735 1.297 5.469 1.00 11.04 C ATOM 1001 CD ARG A 64 13.759 2.768 5.079 1.00 11.57 C ATOM 1002 NE ARG A 64 14.935 3.450 5.610 1.00 12.22 N ATOM 1003 CZ ARG A 64 15.207 4.740 5.413 1.00 12.91 C ATOM 1004 NH1 ARG A 64 14.324 5.527 4.812 1.00 13.11 N ATOM 1005 NH2 ARG A 64 16.357 5.240 5.842 1.00 13.54 N ATOM 0 H ARG A 64 11.719 -1.176 2.932 1.00 8.35 H new ATOM 0 HA ARG A 64 12.937 1.510 2.796 1.00 9.58 H new ATOM 0 HB2 ARG A 64 11.715 0.955 4.851 1.00 9.70 H new ATOM 0 HB3 ARG A 64 12.661 -0.506 5.050 1.00 9.70 H new ATOM 0 HG2 ARG A 64 13.521 1.207 6.534 1.00 11.04 H new ATOM 0 HG3 ARG A 64 14.721 0.861 5.304 1.00 11.04 H new ATOM 0 HD2 ARG A 64 13.747 2.856 3.993 1.00 11.57 H new ATOM 0 HD3 ARG A 64 12.858 3.257 5.448 1.00 11.57 H new ATOM 0 HE ARG A 64 15.591 2.904 6.168 1.00 12.22 H new ATOM 0 HH11 ARG A 64 13.432 5.146 4.498 1.00 13.11 H new ATOM 0 HH12 ARG A 64 14.538 6.513 4.664 1.00 13.11 H new ATOM 0 HH21 ARG A 64 17.028 4.638 6.320 1.00 13.54 H new ATOM 0 HH22 ARG A 64 16.571 6.226 5.694 1.00 13.54 H new ATOM 1019 N TYR A 65 15.204 0.683 2.267 1.00 11.33 N ATOM 1020 CA TYR A 65 16.553 0.230 1.973 1.00 12.16 C ATOM 1021 C TYR A 65 17.402 0.201 3.234 1.00 13.00 C ATOM 1022 O TYR A 65 17.636 1.229 3.873 1.00 13.74 O ATOM 1023 CB TYR A 65 17.208 1.093 0.887 1.00 13.01 C ATOM 1024 CG TYR A 65 16.714 2.524 0.819 1.00 13.25 C ATOM 1025 CD1 TYR A 65 16.905 3.413 1.871 1.00 12.98 C ATOM 1026 CD2 TYR A 65 16.054 2.983 -0.313 1.00 13.90 C ATOM 1027 CE1 TYR A 65 16.449 4.715 1.795 1.00 13.34 C ATOM 1028 CE2 TYR A 65 15.598 4.281 -0.396 1.00 14.26 C ATOM 1029 CZ TYR A 65 15.798 5.142 0.660 1.00 13.97 C ATOM 1030 OH TYR A 65 15.339 6.436 0.579 1.00 14.44 O ATOM 0 H TYR A 65 14.997 1.633 1.960 1.00 11.33 H new ATOM 0 HA TYR A 65 16.485 -0.787 1.588 1.00 12.16 H new ATOM 0 HB2 TYR A 65 18.285 1.104 1.054 1.00 13.01 H new ATOM 0 HB3 TYR A 65 17.040 0.621 -0.081 1.00 13.01 H new ATOM 0 HD1 TYR A 65 17.418 3.081 2.761 1.00 12.98 H new ATOM 0 HD2 TYR A 65 15.895 2.311 -1.143 1.00 13.90 H new ATOM 0 HE1 TYR A 65 16.602 5.394 2.621 1.00 13.34 H new ATOM 0 HE2 TYR A 65 15.087 4.621 -1.284 1.00 14.26 H new ATOM 0 HH TYR A 65 14.904 6.575 -0.288 1.00 14.44 H new ATOM 1040 N THR A 66 17.881 -0.980 3.568 1.00 13.03 N ATOM 1041 CA THR A 66 18.759 -1.141 4.707 1.00 13.96 C ATOM 1042 C THR A 66 20.200 -1.297 4.235 1.00 14.98 C ATOM 1043 O THR A 66 20.417 -1.784 3.129 1.00 14.85 O ATOM 1044 CB THR A 66 18.327 -2.344 5.557 1.00 13.59 C ATOM 1045 OG1 THR A 66 16.909 -2.283 5.764 1.00 13.39 O ATOM 1046 CG2 THR A 66 19.037 -2.352 6.904 1.00 13.76 C ATOM 0 H THR A 66 17.676 -1.843 3.065 1.00 13.03 H new ATOM 0 HA THR A 66 18.693 -0.250 5.331 1.00 13.96 H new ATOM 0 HB THR A 66 18.595 -3.258 5.028 1.00 13.59 H new ATOM 0 HG1 THR A 66 16.547 -3.192 5.817 1.00 13.39 H new ATOM 0 HG21 THR A 66 18.710 -3.216 7.483 1.00 13.76 H new ATOM 0 HG22 THR A 66 20.114 -2.407 6.747 1.00 13.76 H new ATOM 0 HG23 THR A 66 18.796 -1.439 7.448 1.00 13.76 H new ATOM 1054 N ALA A 67 21.127 -0.656 4.952 1.00 16.10 N ATOM 1055 CA ALA A 67 22.529 -0.522 4.525 1.00 17.22 C ATOM 1056 C ALA A 67 23.121 -1.772 3.862 1.00 17.28 C ATOM 1057 O ALA A 67 23.899 -1.652 2.915 1.00 18.01 O ATOM 1058 CB ALA A 67 23.390 -0.113 5.709 1.00 18.28 C ATOM 0 H ALA A 67 20.929 -0.212 5.849 1.00 16.10 H new ATOM 0 HA ALA A 67 22.529 0.249 3.754 1.00 17.22 H new ATOM 0 HB1 ALA A 67 24.427 -0.015 5.388 1.00 18.28 H new ATOM 0 HB2 ALA A 67 23.040 0.842 6.101 1.00 18.28 H new ATOM 0 HB3 ALA A 67 23.321 -0.872 6.488 1.00 18.28 H new ATOM 1064 N ALA A 68 22.747 -2.962 4.327 1.00 16.59 N ATOM 1065 CA ALA A 68 23.264 -4.205 3.744 1.00 16.65 C ATOM 1066 C ALA A 68 22.714 -4.435 2.332 1.00 16.08 C ATOM 1067 O ALA A 68 23.175 -5.318 1.608 1.00 16.33 O ATOM 1068 CB ALA A 68 22.947 -5.391 4.642 1.00 16.16 C ATOM 0 H ALA A 68 22.094 -3.095 5.099 1.00 16.59 H new ATOM 0 HA ALA A 68 24.347 -4.108 3.666 1.00 16.65 H new ATOM 0 HB1 ALA A 68 23.339 -6.303 4.192 1.00 16.16 H new ATOM 0 HB2 ALA A 68 23.408 -5.241 5.618 1.00 16.16 H new ATOM 0 HB3 ALA A 68 21.867 -5.480 4.760 1.00 16.16 H new ATOM 1074 N GLY A 69 21.831 -3.545 1.904 1.00 15.48 N ATOM 1075 CA GLY A 69 21.331 -3.565 0.546 1.00 15.06 C ATOM 1076 C GLY A 69 19.987 -4.247 0.422 1.00 13.81 C ATOM 1077 O GLY A 69 19.547 -4.553 -0.686 1.00 13.55 O ATOM 0 H GLY A 69 21.447 -2.799 2.484 1.00 15.48 H new ATOM 0 HA2 GLY A 69 21.248 -2.542 0.180 1.00 15.06 H new ATOM 0 HA3 GLY A 69 22.052 -4.075 -0.093 1.00 15.06 H new ATOM 1081 N GLU A 70 19.335 -4.493 1.548 1.00 13.16 N ATOM 1082 CA GLU A 70 18.052 -5.181 1.538 1.00 12.00 C ATOM 1083 C GLU A 70 16.898 -4.202 1.710 1.00 11.18 C ATOM 1084 O GLU A 70 16.964 -3.291 2.535 1.00 11.42 O ATOM 1085 CB GLU A 70 17.999 -6.236 2.638 1.00 11.89 C ATOM 1086 CG GLU A 70 16.830 -7.194 2.488 1.00 11.79 C ATOM 1087 CD GLU A 70 16.886 -7.965 1.185 1.00 12.10 C ATOM 1088 OE1 GLU A 70 17.744 -8.863 1.059 1.00 12.16 O ATOM 1089 OE2 GLU A 70 16.051 -7.694 0.292 1.00 12.42 O ATOM 0 H GLU A 70 19.670 -4.229 2.475 1.00 13.16 H new ATOM 0 HA GLU A 70 17.950 -5.669 0.569 1.00 12.00 H new ATOM 0 HB2 GLU A 70 18.929 -6.804 2.634 1.00 11.89 H new ATOM 0 HB3 GLU A 70 17.933 -5.740 3.606 1.00 11.89 H new ATOM 0 HG2 GLU A 70 16.827 -7.895 3.323 1.00 11.79 H new ATOM 0 HG3 GLU A 70 15.896 -6.635 2.538 1.00 11.79 H new ATOM 1096 N ARG A 71 15.832 -4.417 0.958 1.00 10.32 N ATOM 1097 CA ARG A 71 14.647 -3.579 1.066 1.00 9.47 C ATOM 1098 C ARG A 71 13.590 -4.228 1.970 1.00 8.45 C ATOM 1099 O ARG A 71 12.933 -5.201 1.601 1.00 7.94 O ATOM 1100 CB ARG A 71 14.066 -3.247 -0.326 1.00 9.27 C ATOM 1101 CG ARG A 71 13.503 -4.434 -1.110 1.00 9.66 C ATOM 1102 CD ARG A 71 14.579 -5.437 -1.494 1.00 10.46 C ATOM 1103 NE ARG A 71 15.680 -4.812 -2.224 1.00 11.63 N ATOM 1104 CZ ARG A 71 16.726 -5.482 -2.710 1.00 12.53 C ATOM 1105 NH1 ARG A 71 16.935 -6.746 -2.352 1.00 12.45 N ATOM 1106 NH2 ARG A 71 17.593 -4.865 -3.503 1.00 13.61 N ATOM 0 H ARG A 71 15.761 -5.163 0.266 1.00 10.32 H new ATOM 0 HA ARG A 71 14.948 -2.639 1.529 1.00 9.47 H new ATOM 0 HB2 ARG A 71 13.274 -2.508 -0.202 1.00 9.27 H new ATOM 0 HB3 ARG A 71 14.848 -2.779 -0.924 1.00 9.27 H new ATOM 0 HG2 ARG A 71 12.742 -4.933 -0.511 1.00 9.66 H new ATOM 0 HG3 ARG A 71 13.011 -4.070 -2.012 1.00 9.66 H new ATOM 0 HD2 ARG A 71 14.967 -5.914 -0.594 1.00 10.46 H new ATOM 0 HD3 ARG A 71 14.139 -6.223 -2.107 1.00 10.46 H new ATOM 0 HE ARG A 71 15.647 -3.803 -2.371 1.00 11.63 H new ATOM 0 HH11 ARG A 71 16.295 -7.205 -1.704 1.00 12.45 H new ATOM 0 HH12 ARG A 71 17.736 -7.256 -2.725 1.00 12.45 H new ATOM 0 HH21 ARG A 71 17.458 -3.882 -3.739 1.00 13.61 H new ATOM 0 HH22 ARG A 71 18.394 -5.374 -3.877 1.00 13.61 H new ATOM 1120 N PHE A 72 13.499 -3.724 3.189 1.00 8.37 N ATOM 1121 CA PHE A 72 12.551 -4.233 4.175 1.00 7.66 C ATOM 1122 C PHE A 72 11.139 -3.800 3.803 1.00 6.65 C ATOM 1123 O PHE A 72 10.956 -2.793 3.116 1.00 6.63 O ATOM 1124 CB PHE A 72 12.907 -3.715 5.572 1.00 8.43 C ATOM 1125 CG PHE A 72 14.191 -4.273 6.129 1.00 9.43 C ATOM 1126 CD1 PHE A 72 15.087 -4.918 5.296 1.00 9.66 C ATOM 1127 CD2 PHE A 72 14.492 -4.172 7.480 1.00 10.27 C ATOM 1128 CE1 PHE A 72 16.258 -5.448 5.798 1.00 10.58 C ATOM 1129 CE2 PHE A 72 15.660 -4.704 7.986 1.00 11.22 C ATOM 1130 CZ PHE A 72 16.569 -5.260 7.166 1.00 11.34 C ATOM 0 H PHE A 72 14.076 -2.953 3.526 1.00 8.37 H new ATOM 0 HA PHE A 72 12.602 -5.322 4.184 1.00 7.66 H new ATOM 0 HB2 PHE A 72 12.982 -2.628 5.536 1.00 8.43 H new ATOM 0 HB3 PHE A 72 12.093 -3.956 6.255 1.00 8.43 H new ATOM 0 HD1 PHE A 72 14.868 -5.008 4.242 1.00 9.66 H new ATOM 0 HD2 PHE A 72 13.803 -3.671 8.144 1.00 10.27 H new ATOM 0 HE1 PHE A 72 16.929 -5.999 5.155 1.00 10.58 H new ATOM 0 HE2 PHE A 72 15.846 -4.674 9.049 1.00 11.22 H new ATOM 0 HZ PHE A 72 17.532 -5.562 7.550 1.00 11.34 H new ATOM 1140 N PHE A 73 10.146 -4.493 4.330 1.00 6.01 N ATOM 1141 CA PHE A 73 8.763 -4.110 4.116 1.00 5.13 C ATOM 1142 C PHE A 73 8.270 -3.246 5.272 1.00 5.65 C ATOM 1143 O PHE A 73 8.606 -3.493 6.429 1.00 6.52 O ATOM 1144 CB PHE A 73 7.871 -5.346 3.955 1.00 4.45 C ATOM 1145 CG PHE A 73 7.976 -6.016 2.613 1.00 4.17 C ATOM 1146 CD1 PHE A 73 8.991 -6.927 2.361 1.00 4.87 C ATOM 1147 CD2 PHE A 73 7.065 -5.742 1.608 1.00 3.56 C ATOM 1148 CE1 PHE A 73 9.094 -7.549 1.132 1.00 5.10 C ATOM 1149 CE2 PHE A 73 7.163 -6.362 0.376 1.00 3.96 C ATOM 1150 CZ PHE A 73 8.160 -7.244 0.126 1.00 4.77 C ATOM 0 H PHE A 73 10.272 -5.323 4.909 1.00 6.01 H new ATOM 0 HA PHE A 73 8.708 -3.530 3.195 1.00 5.13 H new ATOM 0 HB2 PHE A 73 8.128 -6.068 4.730 1.00 4.45 H new ATOM 0 HB3 PHE A 73 6.834 -5.055 4.122 1.00 4.45 H new ATOM 0 HD1 PHE A 73 9.710 -7.153 3.135 1.00 4.87 H new ATOM 0 HD2 PHE A 73 6.268 -5.036 1.788 1.00 3.56 H new ATOM 0 HE1 PHE A 73 9.883 -8.262 0.946 1.00 5.10 H new ATOM 0 HE2 PHE A 73 6.438 -6.141 -0.394 1.00 3.96 H new ATOM 0 HZ PHE A 73 8.238 -7.712 -0.844 1.00 4.77 H new ATOM 1160 N VAL A 74 7.526 -2.197 4.945 1.00 5.35 N ATOM 1161 CA VAL A 74 7.017 -1.258 5.943 1.00 6.10 C ATOM 1162 C VAL A 74 5.549 -0.923 5.669 1.00 5.48 C ATOM 1163 O VAL A 74 5.246 -0.159 4.759 1.00 4.99 O ATOM 1164 CB VAL A 74 7.818 0.069 5.941 1.00 7.04 C ATOM 1165 CG1 VAL A 74 7.445 0.918 7.149 1.00 7.95 C ATOM 1166 CG2 VAL A 74 9.319 -0.188 5.907 1.00 7.82 C ATOM 0 H VAL A 74 7.258 -1.972 3.987 1.00 5.35 H new ATOM 0 HA VAL A 74 7.123 -1.744 6.913 1.00 6.10 H new ATOM 0 HB VAL A 74 7.556 0.617 5.036 1.00 7.04 H new ATOM 0 HG11 VAL A 74 8.017 1.846 7.132 1.00 7.95 H new ATOM 0 HG12 VAL A 74 6.380 1.147 7.118 1.00 7.95 H new ATOM 0 HG13 VAL A 74 7.671 0.369 8.063 1.00 7.95 H new ATOM 0 HG21 VAL A 74 9.851 0.763 5.906 1.00 7.82 H new ATOM 0 HG22 VAL A 74 9.609 -0.766 6.785 1.00 7.82 H new ATOM 0 HG23 VAL A 74 9.572 -0.746 5.006 1.00 7.82 H new ATOM 1176 N ASP A 75 4.653 -1.410 6.517 1.00 5.85 N ATOM 1177 CA ASP A 75 3.234 -1.087 6.399 1.00 5.76 C ATOM 1178 C ASP A 75 2.929 0.137 7.243 1.00 6.84 C ATOM 1179 O ASP A 75 3.344 0.211 8.403 1.00 7.86 O ATOM 1180 CB ASP A 75 2.381 -2.282 6.858 1.00 6.10 C ATOM 1181 CG ASP A 75 0.887 -2.008 6.840 1.00 6.71 C ATOM 1182 OD1 ASP A 75 0.418 -1.191 7.653 1.00 7.37 O ATOM 1183 OD2 ASP A 75 0.167 -2.617 6.024 1.00 6.77 O ATOM 0 H ASP A 75 4.882 -2.030 7.294 1.00 5.85 H new ATOM 0 HA ASP A 75 2.993 -0.874 5.358 1.00 5.76 H new ATOM 0 HB2 ASP A 75 2.593 -3.136 6.215 1.00 6.10 H new ATOM 0 HB3 ASP A 75 2.678 -2.562 7.869 1.00 6.10 H new ATOM 1188 N HIS A 76 2.313 1.145 6.640 1.00 6.72 N ATOM 1189 CA HIS A 76 2.074 2.403 7.347 1.00 7.83 C ATOM 1190 C HIS A 76 0.668 2.460 7.928 1.00 8.41 C ATOM 1191 O HIS A 76 0.347 3.347 8.715 1.00 9.33 O ATOM 1192 CB HIS A 76 2.289 3.601 6.416 1.00 7.77 C ATOM 1193 CG HIS A 76 3.707 3.793 5.964 1.00 7.48 C ATOM 1194 ND1 HIS A 76 4.828 3.067 6.204 1.00 6.96 N flip ATOM 1195 CD2 HIS A 76 4.099 4.830 5.149 1.00 7.98 C flip ATOM 1196 CE1 HIS A 76 5.855 3.675 5.531 1.00 7.17 C flip ATOM 1197 NE2 HIS A 76 5.388 4.731 4.904 1.00 7.80 N flip ATOM 0 H HIS A 76 1.973 1.122 5.679 1.00 6.72 H new ATOM 0 HA HIS A 76 2.791 2.450 8.167 1.00 7.83 H new ATOM 0 HB2 HIS A 76 1.655 3.481 5.538 1.00 7.77 H new ATOM 0 HB3 HIS A 76 1.958 4.505 6.927 1.00 7.77 H new ATOM 0 HD2 HIS A 76 3.450 5.605 4.769 1.00 7.98 H new ATOM 0 HE1 HIS A 76 6.882 3.341 5.518 1.00 7.17 H new ATOM 0 HE2 HIS A 76 5.934 5.368 4.324 1.00 7.80 H new ATOM 1206 N ASN A 77 -0.176 1.544 7.489 1.00 8.08 N ATOM 1207 CA ASN A 77 -1.568 1.508 7.922 1.00 8.90 C ATOM 1208 C ASN A 77 -1.658 0.982 9.345 1.00 9.93 C ATOM 1209 O ASN A 77 -2.433 1.476 10.164 1.00 10.94 O ATOM 1210 CB ASN A 77 -2.380 0.603 6.996 1.00 8.45 C ATOM 1211 CG ASN A 77 -1.954 0.729 5.549 1.00 7.50 C ATOM 1212 OD1 ASN A 77 -1.197 -0.249 5.082 1.00 7.73 O flip ATOM 1213 ND2 ASN A 77 -2.269 1.703 4.865 1.00 6.58 N flip ATOM 0 H ASN A 77 0.077 0.809 6.829 1.00 8.08 H new ATOM 0 HA ASN A 77 -1.971 2.520 7.885 1.00 8.90 H new ATOM 0 HB2 ASN A 77 -2.269 -0.433 7.316 1.00 8.45 H new ATOM 0 HB3 ASN A 77 -3.437 0.852 7.084 1.00 8.45 H new ATOM 0 HD21 ASN A 77 -2.855 2.437 5.262 1.00 6.58 H new ATOM 0 HD22 ASN A 77 -1.944 1.776 3.901 1.00 6.58 H new ATOM 1220 N THR A 78 -0.901 -0.072 9.607 1.00 9.72 N ATOM 1221 CA THR A 78 -0.917 -0.739 10.897 1.00 10.73 C ATOM 1222 C THR A 78 0.383 -0.495 11.658 1.00 11.01 C ATOM 1223 O THR A 78 0.534 -0.938 12.798 1.00 11.95 O ATOM 1224 CB THR A 78 -1.136 -2.257 10.727 1.00 10.67 C ATOM 1225 OG1 THR A 78 -0.180 -2.794 9.801 1.00 10.53 O ATOM 1226 CG2 THR A 78 -2.545 -2.548 10.230 1.00 11.27 C ATOM 0 H THR A 78 -0.260 -0.488 8.932 1.00 9.72 H new ATOM 0 HA THR A 78 -1.744 -0.321 11.470 1.00 10.73 H new ATOM 0 HB THR A 78 -1.003 -2.730 11.700 1.00 10.67 H new ATOM 0 HG1 THR A 78 -0.141 -2.225 9.004 1.00 10.53 H new ATOM 0 HG21 THR A 78 -2.676 -3.624 10.118 1.00 11.27 H new ATOM 0 HG22 THR A 78 -3.270 -2.167 10.949 1.00 11.27 H new ATOM 0 HG23 THR A 78 -2.699 -2.061 9.267 1.00 11.27 H new ATOM 1234 N ARG A 79 1.320 0.200 11.003 1.00 10.29 N ATOM 1235 CA ARG A 79 2.639 0.478 11.573 1.00 10.67 C ATOM 1236 C ARG A 79 3.379 -0.825 11.872 1.00 10.71 C ATOM 1237 O ARG A 79 3.342 -1.340 12.991 1.00 11.68 O ATOM 1238 CB ARG A 79 2.517 1.322 12.844 1.00 11.99 C ATOM 1239 CG ARG A 79 1.966 2.718 12.606 1.00 12.21 C ATOM 1240 CD ARG A 79 2.938 3.577 11.817 1.00 11.82 C ATOM 1241 NE ARG A 79 4.213 3.748 12.518 1.00 12.37 N ATOM 1242 CZ ARG A 79 5.224 4.482 12.053 1.00 12.82 C ATOM 1243 NH1 ARG A 79 5.115 5.117 10.896 1.00 12.79 N ATOM 1244 NH2 ARG A 79 6.350 4.584 12.743 1.00 13.45 N ATOM 0 H ARG A 79 1.184 0.583 10.067 1.00 10.29 H new ATOM 0 HA ARG A 79 3.212 1.045 10.839 1.00 10.67 H new ATOM 0 HB2 ARG A 79 1.871 0.803 13.552 1.00 11.99 H new ATOM 0 HB3 ARG A 79 3.499 1.404 13.309 1.00 11.99 H new ATOM 0 HG2 ARG A 79 1.021 2.649 12.068 1.00 12.21 H new ATOM 0 HG3 ARG A 79 1.754 3.194 13.563 1.00 12.21 H new ATOM 0 HD2 ARG A 79 3.118 3.120 10.844 1.00 11.82 H new ATOM 0 HD3 ARG A 79 2.491 4.554 11.633 1.00 11.82 H new ATOM 0 HE ARG A 79 4.334 3.278 13.415 1.00 12.37 H new ATOM 0 HH11 ARG A 79 4.253 5.046 10.355 1.00 12.79 H new ATOM 0 HH12 ARG A 79 5.893 5.677 10.546 1.00 12.79 H new ATOM 0 HH21 ARG A 79 6.447 4.099 13.635 1.00 13.45 H new ATOM 0 HH22 ARG A 79 7.120 5.147 12.382 1.00 13.45 H new ATOM 1258 N ARG A 80 4.020 -1.369 10.850 1.00 9.69 N ATOM 1259 CA ARG A 80 4.715 -2.644 10.968 1.00 9.70 C ATOM 1260 C ARG A 80 5.822 -2.740 9.927 1.00 8.81 C ATOM 1261 O ARG A 80 5.598 -2.451 8.756 1.00 7.78 O ATOM 1262 CB ARG A 80 3.718 -3.792 10.779 1.00 9.56 C ATOM 1263 CG ARG A 80 4.338 -5.180 10.826 1.00 9.92 C ATOM 1264 CD ARG A 80 3.284 -6.256 10.633 1.00 10.39 C ATOM 1265 NE ARG A 80 2.264 -6.211 11.678 1.00 11.07 N ATOM 1266 CZ ARG A 80 1.133 -6.911 11.655 1.00 11.53 C ATOM 1267 NH1 ARG A 80 0.887 -7.767 10.674 1.00 11.38 N ATOM 1268 NH2 ARG A 80 0.256 -6.767 12.635 1.00 12.29 N ATOM 0 H ARG A 80 4.074 -0.946 9.924 1.00 9.69 H new ATOM 0 HA ARG A 80 5.162 -2.714 11.959 1.00 9.70 H new ATOM 0 HB2 ARG A 80 2.953 -3.723 11.553 1.00 9.56 H new ATOM 0 HB3 ARG A 80 3.214 -3.665 9.821 1.00 9.56 H new ATOM 0 HG2 ARG A 80 5.099 -5.268 10.050 1.00 9.92 H new ATOM 0 HG3 ARG A 80 4.840 -5.325 11.783 1.00 9.92 H new ATOM 0 HD2 ARG A 80 2.812 -6.131 9.659 1.00 10.39 H new ATOM 0 HD3 ARG A 80 3.761 -7.236 10.633 1.00 10.39 H new ATOM 0 HE ARG A 80 2.430 -5.602 12.479 1.00 11.07 H new ATOM 0 HH11 ARG A 80 1.568 -7.895 9.926 1.00 11.38 H new ATOM 0 HH12 ARG A 80 0.016 -8.298 10.667 1.00 11.38 H new ATOM 0 HH21 ARG A 80 0.449 -6.122 13.402 1.00 12.29 H new ATOM 0 HH22 ARG A 80 -0.613 -7.300 12.624 1.00 12.29 H new ATOM 1282 N THR A 81 6.982 -3.231 10.328 1.00 9.29 N ATOM 1283 CA THR A 81 8.050 -3.481 9.380 1.00 8.71 C ATOM 1284 C THR A 81 8.463 -4.950 9.437 1.00 8.67 C ATOM 1285 O THR A 81 8.309 -5.608 10.468 1.00 9.43 O ATOM 1286 CB THR A 81 9.267 -2.560 9.633 1.00 9.53 C ATOM 1287 OG1 THR A 81 10.265 -2.752 8.618 1.00 9.44 O ATOM 1288 CG2 THR A 81 9.872 -2.807 11.007 1.00 10.34 C ATOM 0 H THR A 81 7.206 -3.462 11.296 1.00 9.29 H new ATOM 0 HA THR A 81 7.676 -3.254 8.382 1.00 8.71 H new ATOM 0 HB THR A 81 8.914 -1.530 9.595 1.00 9.53 H new ATOM 0 HG1 THR A 81 9.832 -3.020 7.780 1.00 9.44 H new ATOM 0 HG21 THR A 81 10.725 -2.144 11.154 1.00 10.34 H new ATOM 0 HG22 THR A 81 9.124 -2.611 11.775 1.00 10.34 H new ATOM 0 HG23 THR A 81 10.202 -3.844 11.078 1.00 10.34 H new ATOM 1296 N THR A 82 8.879 -5.487 8.303 1.00 7.87 N ATOM 1297 CA THR A 82 9.211 -6.894 8.202 1.00 7.87 C ATOM 1298 C THR A 82 10.420 -7.086 7.292 1.00 7.43 C ATOM 1299 O THR A 82 10.525 -6.443 6.246 1.00 6.80 O ATOM 1300 CB THR A 82 8.017 -7.697 7.642 1.00 7.49 C ATOM 1301 OG1 THR A 82 6.822 -7.368 8.364 1.00 7.60 O ATOM 1302 CG2 THR A 82 8.266 -9.194 7.734 1.00 7.78 C ATOM 0 H THR A 82 8.995 -4.964 7.435 1.00 7.87 H new ATOM 0 HA THR A 82 9.447 -7.259 9.202 1.00 7.87 H new ATOM 0 HB THR A 82 7.899 -7.430 6.592 1.00 7.49 H new ATOM 0 HG1 THR A 82 6.269 -6.766 7.824 1.00 7.60 H new ATOM 0 HG21 THR A 82 7.407 -9.731 7.332 1.00 7.78 H new ATOM 0 HG22 THR A 82 9.156 -9.451 7.160 1.00 7.78 H new ATOM 0 HG23 THR A 82 8.414 -9.475 8.777 1.00 7.78 H new ATOM 1310 N PHE A 83 11.341 -7.946 7.706 1.00 7.93 N ATOM 1311 CA PHE A 83 12.532 -8.231 6.919 1.00 7.83 C ATOM 1312 C PHE A 83 12.156 -9.118 5.739 1.00 7.12 C ATOM 1313 O PHE A 83 12.482 -8.817 4.587 1.00 6.86 O ATOM 1314 CB PHE A 83 13.598 -8.935 7.774 1.00 8.66 C ATOM 1315 CG PHE A 83 14.204 -8.099 8.877 1.00 9.20 C ATOM 1316 CD1 PHE A 83 13.410 -7.214 9.587 1.00 9.56 C ATOM 1317 CD2 PHE A 83 15.553 -8.181 9.196 1.00 9.56 C ATOM 1318 CE1 PHE A 83 13.945 -6.429 10.588 1.00 10.23 C ATOM 1319 CE2 PHE A 83 16.092 -7.400 10.200 1.00 10.21 C ATOM 1320 CZ PHE A 83 15.351 -6.600 10.920 1.00 10.53 C ATOM 0 H PHE A 83 11.285 -8.460 8.585 1.00 7.93 H new ATOM 0 HA PHE A 83 12.946 -7.289 6.560 1.00 7.83 H new ATOM 0 HB2 PHE A 83 13.152 -9.824 8.219 1.00 8.66 H new ATOM 0 HB3 PHE A 83 14.399 -9.275 7.117 1.00 8.66 H new ATOM 0 HD1 PHE A 83 12.358 -7.137 9.354 1.00 9.56 H new ATOM 0 HD2 PHE A 83 16.189 -8.864 8.652 1.00 9.56 H new ATOM 0 HE1 PHE A 83 13.336 -5.707 11.111 1.00 10.23 H new ATOM 0 HE2 PHE A 83 17.153 -7.452 10.395 1.00 10.21 H new ATOM 0 HZ PHE A 83 15.780 -6.069 11.757 1.00 10.53 H new ATOM 1330 N GLU A 84 11.421 -10.181 6.041 1.00 7.12 N ATOM 1331 CA GLU A 84 10.917 -11.092 5.024 1.00 6.82 C ATOM 1332 C GLU A 84 9.658 -10.516 4.375 1.00 6.39 C ATOM 1333 O GLU A 84 9.352 -9.335 4.545 1.00 6.58 O ATOM 1334 CB GLU A 84 10.633 -12.466 5.645 1.00 7.49 C ATOM 1335 CG GLU A 84 9.746 -12.412 6.885 1.00 8.08 C ATOM 1336 CD GLU A 84 9.627 -13.754 7.580 1.00 8.96 C ATOM 1337 OE1 GLU A 84 10.671 -14.329 7.955 1.00 9.19 O ATOM 1338 OE2 GLU A 84 8.489 -14.234 7.773 1.00 9.57 O ATOM 0 H GLU A 84 11.159 -10.434 6.994 1.00 7.12 H new ATOM 0 HA GLU A 84 11.673 -11.214 4.249 1.00 6.82 H new ATOM 0 HB2 GLU A 84 10.157 -13.101 4.897 1.00 7.49 H new ATOM 0 HB3 GLU A 84 11.580 -12.938 5.908 1.00 7.49 H new ATOM 0 HG2 GLU A 84 10.151 -11.680 7.584 1.00 8.08 H new ATOM 0 HG3 GLU A 84 8.752 -12.066 6.601 1.00 8.08 H new