USER MOD reduce.3.24.130724 H: found=0, std=0, add=424, rem=0, adj=16 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 22 GLN : amide:sc= 0.245 K(o=0.39,f=-4.3!) USER MOD Set 1.2: A 28 TYR OH : rot 180:sc= 0.149 USER MOD Single : A 19 LYS NZ :NH3+ -129:sc= 1.27 (180deg=0.304) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc=-0.000961 (180deg=-0.109) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0324 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.012 F(o=-1.4!,f=-0.012) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.266 F(o=-1.7!,f=-0.27) USER MOD Single : A 32 HIS : no HD1:sc= 0.989 K(o=0.99,f=-5.6!) USER MOD Single : A 33 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0909) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0383 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot -140:sc= 1.11 USER MOD Single : A 76 HIS : no HE2:sc= -0.256 X(o=-0.26,f=-0.65) USER MOD Single : A 77 ASN :FLIP amide:sc= -0.52 F(o=-2.1!,f=-0.52) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 THR OG1 : rot 175:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N PRO A 14 -9.502 8.204 0.950 1.00 2.96 N ATOM 187 CA PRO A 14 -9.682 7.208 2.011 1.00 3.12 C ATOM 188 C PRO A 14 -9.353 7.757 3.404 1.00 3.16 C ATOM 189 O PRO A 14 -9.860 8.803 3.809 1.00 3.95 O ATOM 190 CB PRO A 14 -8.708 6.092 1.621 1.00 3.21 C ATOM 191 CG PRO A 14 -7.648 6.774 0.834 1.00 3.04 C ATOM 192 CD PRO A 14 -8.326 7.903 0.111 1.00 2.83 C ATOM 0 HA PRO A 14 -10.719 6.879 2.085 1.00 3.12 H new ATOM 0 HB2 PRO A 14 -8.294 5.602 2.502 1.00 3.21 H new ATOM 0 HB3 PRO A 14 -9.205 5.321 1.032 1.00 3.21 H new ATOM 0 HG2 PRO A 14 -6.858 7.147 1.486 1.00 3.04 H new ATOM 0 HG3 PRO A 14 -7.181 6.085 0.130 1.00 3.04 H new ATOM 0 HD2 PRO A 14 -7.670 8.768 0.017 1.00 2.83 H new ATOM 0 HD3 PRO A 14 -8.618 7.613 -0.898 1.00 2.83 H new ATOM 200 N ASP A 15 -8.518 7.035 4.138 1.00 2.58 N ATOM 201 CA ASP A 15 -8.156 7.416 5.500 1.00 2.76 C ATOM 202 C ASP A 15 -7.193 8.601 5.510 1.00 2.80 C ATOM 203 O ASP A 15 -7.046 9.282 6.524 1.00 3.20 O ATOM 204 CB ASP A 15 -7.523 6.235 6.242 1.00 2.91 C ATOM 205 CG ASP A 15 -8.454 5.046 6.378 1.00 3.39 C ATOM 206 OD1 ASP A 15 -8.808 4.438 5.343 1.00 4.04 O ATOM 207 OD2 ASP A 15 -8.842 4.714 7.521 1.00 3.44 O ATOM 0 H ASP A 15 -8.075 6.176 3.812 1.00 2.58 H new ATOM 0 HA ASP A 15 -9.073 7.711 6.009 1.00 2.76 H new ATOM 0 HB2 ASP A 15 -6.622 5.924 5.714 1.00 2.91 H new ATOM 0 HB3 ASP A 15 -7.214 6.562 7.235 1.00 2.91 H new ATOM 212 N GLY A 16 -6.493 8.805 4.403 1.00 2.64 N ATOM 213 CA GLY A 16 -5.506 9.866 4.342 1.00 2.83 C ATOM 214 C GLY A 16 -4.858 9.980 2.977 1.00 2.74 C ATOM 215 O GLY A 16 -4.332 11.034 2.617 1.00 2.98 O ATOM 0 H GLY A 16 -6.590 8.257 3.548 1.00 2.64 H new ATOM 0 HA2 GLY A 16 -5.981 10.814 4.595 1.00 2.83 H new ATOM 0 HA3 GLY A 16 -4.736 9.685 5.092 1.00 2.83 H new ATOM 219 N TRP A 17 -4.810 8.863 2.262 1.00 2.43 N ATOM 220 CA TRP A 17 -4.137 8.803 0.972 1.00 2.32 C ATOM 221 C TRP A 17 -4.834 9.646 -0.080 1.00 2.41 C ATOM 222 O TRP A 17 -6.055 9.808 -0.066 1.00 2.63 O ATOM 223 CB TRP A 17 -4.092 7.369 0.449 1.00 2.37 C ATOM 224 CG TRP A 17 -3.120 6.484 1.146 1.00 2.21 C ATOM 225 CD1 TRP A 17 -3.395 5.549 2.097 1.00 2.46 C ATOM 226 CD2 TRP A 17 -1.710 6.447 0.938 1.00 2.15 C ATOM 227 NE1 TRP A 17 -2.239 4.916 2.477 1.00 2.74 N ATOM 228 CE2 TRP A 17 -1.190 5.455 1.787 1.00 2.55 C ATOM 229 CE3 TRP A 17 -0.834 7.152 0.111 1.00 2.02 C ATOM 230 CZ2 TRP A 17 0.167 5.152 1.835 1.00 2.86 C ATOM 231 CZ3 TRP A 17 0.510 6.850 0.161 1.00 2.16 C ATOM 232 CH2 TRP A 17 0.999 5.857 1.015 1.00 2.62 C ATOM 0 H TRP A 17 -5.232 7.982 2.556 1.00 2.43 H new ATOM 0 HA TRP A 17 -3.132 9.189 1.141 1.00 2.32 H new ATOM 0 HB2 TRP A 17 -5.087 6.933 0.537 1.00 2.37 H new ATOM 0 HB3 TRP A 17 -3.846 7.391 -0.613 1.00 2.37 H new ATOM 0 HD1 TRP A 17 -4.377 5.337 2.493 1.00 2.46 H new ATOM 0 HE1 TRP A 17 -2.173 4.165 3.164 1.00 2.74 H new ATOM 0 HE3 TRP A 17 -1.202 7.919 -0.555 1.00 2.02 H new ATOM 0 HZ2 TRP A 17 0.547 4.388 2.496 1.00 2.86 H new ATOM 0 HZ3 TRP A 17 1.198 7.391 -0.472 1.00 2.16 H new ATOM 0 HH2 TRP A 17 2.058 5.643 1.026 1.00 2.62 H new ATOM 243 N GLU A 18 -4.063 10.048 -1.065 1.00 2.32 N ATOM 244 CA GLU A 18 -4.597 10.690 -2.247 1.00 2.54 C ATOM 245 C GLU A 18 -4.000 10.029 -3.482 1.00 2.34 C ATOM 246 O GLU A 18 -2.784 10.026 -3.665 1.00 2.07 O ATOM 247 CB GLU A 18 -4.302 12.188 -2.229 1.00 2.88 C ATOM 248 CG GLU A 18 -4.841 12.921 -3.441 1.00 3.57 C ATOM 249 CD GLU A 18 -4.890 14.417 -3.242 1.00 4.04 C ATOM 250 OE1 GLU A 18 -4.595 14.882 -2.126 1.00 3.72 O ATOM 251 OE2 GLU A 18 -5.249 15.136 -4.200 1.00 4.87 O ATOM 0 H GLU A 18 -3.049 9.940 -1.070 1.00 2.32 H new ATOM 0 HA GLU A 18 -5.680 10.573 -2.267 1.00 2.54 H new ATOM 0 HB2 GLU A 18 -4.732 12.625 -1.328 1.00 2.88 H new ATOM 0 HB3 GLU A 18 -3.224 12.338 -2.172 1.00 2.88 H new ATOM 0 HG2 GLU A 18 -4.217 12.694 -4.305 1.00 3.57 H new ATOM 0 HG3 GLU A 18 -5.843 12.555 -3.666 1.00 3.57 H new ATOM 258 N LYS A 19 -4.834 9.307 -4.214 1.00 2.59 N ATOM 259 CA LYS A 19 -4.359 8.501 -5.329 1.00 2.56 C ATOM 260 C LYS A 19 -4.826 9.062 -6.674 1.00 3.09 C ATOM 261 O LYS A 19 -6.005 9.372 -6.857 1.00 3.59 O ATOM 262 CB LYS A 19 -4.785 7.040 -5.141 1.00 2.67 C ATOM 263 CG LYS A 19 -6.266 6.843 -4.847 1.00 3.13 C ATOM 264 CD LYS A 19 -6.530 5.487 -4.202 1.00 3.46 C ATOM 265 CE LYS A 19 -5.954 4.346 -5.027 1.00 3.61 C ATOM 266 NZ LYS A 19 -6.160 3.024 -4.378 1.00 4.50 N ATOM 0 H LYS A 19 -5.841 9.262 -4.057 1.00 2.59 H new ATOM 0 HA LYS A 19 -3.270 8.540 -5.341 1.00 2.56 H new ATOM 0 HB2 LYS A 19 -4.530 6.482 -6.042 1.00 2.67 H new ATOM 0 HB3 LYS A 19 -4.206 6.609 -4.325 1.00 2.67 H new ATOM 0 HG2 LYS A 19 -6.616 7.636 -4.186 1.00 3.13 H new ATOM 0 HG3 LYS A 19 -6.836 6.924 -5.772 1.00 3.13 H new ATOM 0 HD2 LYS A 19 -6.094 5.469 -3.203 1.00 3.46 H new ATOM 0 HD3 LYS A 19 -7.604 5.344 -4.084 1.00 3.46 H new ATOM 0 HE2 LYS A 19 -6.419 4.341 -6.013 1.00 3.61 H new ATOM 0 HE3 LYS A 19 -4.887 4.512 -5.179 1.00 3.61 H new ATOM 0 HZ1 LYS A 19 -5.255 2.514 -4.335 1.00 4.50 H new ATOM 0 HZ2 LYS A 19 -6.525 3.164 -3.414 1.00 4.50 H new ATOM 0 HZ3 LYS A 19 -6.845 2.469 -4.930 1.00 4.50 H new ATOM 280 N LYS A 20 -3.888 9.185 -7.608 1.00 3.04 N ATOM 281 CA LYS A 20 -4.178 9.681 -8.952 1.00 3.61 C ATOM 282 C LYS A 20 -3.626 8.716 -10.002 1.00 3.64 C ATOM 283 O LYS A 20 -2.465 8.325 -9.929 1.00 3.30 O ATOM 284 CB LYS A 20 -3.562 11.071 -9.134 1.00 3.82 C ATOM 285 CG LYS A 20 -3.732 11.655 -10.529 1.00 4.51 C ATOM 286 CD LYS A 20 -3.153 13.060 -10.615 1.00 4.87 C ATOM 287 CE LYS A 20 -3.256 13.628 -12.022 1.00 5.62 C ATOM 288 NZ LYS A 20 -2.389 12.897 -12.985 1.00 6.54 N ATOM 0 H LYS A 20 -2.908 8.945 -7.457 1.00 3.04 H new ATOM 0 HA LYS A 20 -5.258 9.751 -9.080 1.00 3.61 H new ATOM 0 HB2 LYS A 20 -4.011 11.752 -8.411 1.00 3.82 H new ATOM 0 HB3 LYS A 20 -2.498 11.017 -8.903 1.00 3.82 H new ATOM 0 HG2 LYS A 20 -3.239 11.011 -11.258 1.00 4.51 H new ATOM 0 HG3 LYS A 20 -4.790 11.679 -10.789 1.00 4.51 H new ATOM 0 HD2 LYS A 20 -3.680 13.713 -9.920 1.00 4.87 H new ATOM 0 HD3 LYS A 20 -2.108 13.042 -10.306 1.00 4.87 H new ATOM 0 HE2 LYS A 20 -4.292 13.579 -12.358 1.00 5.62 H new ATOM 0 HE3 LYS A 20 -2.975 14.681 -12.009 1.00 5.62 H new ATOM 0 HZ1 LYS A 20 -2.344 13.424 -13.881 1.00 6.54 H new ATOM 0 HZ2 LYS A 20 -1.432 12.804 -12.589 1.00 6.54 H new ATOM 0 HZ3 LYS A 20 -2.785 11.951 -13.159 1.00 6.54 H new ATOM 302 N ILE A 21 -4.438 8.329 -10.978 1.00 4.13 N ATOM 303 CA ILE A 21 -3.975 7.408 -12.012 1.00 4.31 C ATOM 304 C ILE A 21 -3.222 8.138 -13.131 1.00 4.63 C ATOM 305 O ILE A 21 -3.802 8.923 -13.884 1.00 5.09 O ATOM 306 CB ILE A 21 -5.141 6.575 -12.602 1.00 4.79 C ATOM 307 CG1 ILE A 21 -4.638 5.700 -13.756 1.00 5.07 C ATOM 308 CG2 ILE A 21 -6.288 7.472 -13.053 1.00 5.31 C ATOM 309 CD1 ILE A 21 -5.683 4.761 -14.316 1.00 5.07 C ATOM 0 H ILE A 21 -5.407 8.632 -11.077 1.00 4.13 H new ATOM 0 HA ILE A 21 -3.279 6.723 -11.528 1.00 4.31 H new ATOM 0 HB ILE A 21 -5.526 5.923 -11.818 1.00 4.79 H new ATOM 0 HG12 ILE A 21 -4.277 6.345 -14.557 1.00 5.07 H new ATOM 0 HG13 ILE A 21 -3.786 5.115 -13.410 1.00 5.07 H new ATOM 0 HG21 ILE A 21 -7.091 6.858 -13.462 1.00 5.31 H new ATOM 0 HG22 ILE A 21 -6.663 8.039 -12.201 1.00 5.31 H new ATOM 0 HG23 ILE A 21 -5.932 8.161 -13.819 1.00 5.31 H new ATOM 0 HD11 ILE A 21 -5.250 4.177 -15.128 1.00 5.07 H new ATOM 0 HD12 ILE A 21 -6.027 4.089 -13.530 1.00 5.07 H new ATOM 0 HD13 ILE A 21 -6.526 5.339 -14.695 1.00 5.07 H new ATOM 321 N GLN A 22 -1.922 7.874 -13.229 1.00 4.51 N ATOM 322 CA GLN A 22 -1.088 8.450 -14.275 1.00 4.91 C ATOM 323 C GLN A 22 -1.467 7.851 -15.622 1.00 5.34 C ATOM 324 O GLN A 22 -1.956 6.727 -15.668 1.00 5.26 O ATOM 325 CB GLN A 22 0.390 8.175 -13.971 1.00 4.62 C ATOM 326 CG GLN A 22 1.344 8.647 -15.054 1.00 4.92 C ATOM 327 CD GLN A 22 2.785 8.321 -14.739 1.00 5.22 C ATOM 328 OE1 GLN A 22 3.155 7.152 -14.597 1.00 5.91 O ATOM 329 NE2 GLN A 22 3.605 9.349 -14.620 1.00 5.09 N ATOM 0 H GLN A 22 -1.421 7.258 -12.589 1.00 4.51 H new ATOM 0 HA GLN A 22 -1.246 9.528 -14.310 1.00 4.91 H new ATOM 0 HB2 GLN A 22 0.653 8.662 -13.032 1.00 4.62 H new ATOM 0 HB3 GLN A 22 0.526 7.104 -13.823 1.00 4.62 H new ATOM 0 HG2 GLN A 22 1.069 8.185 -16.002 1.00 4.92 H new ATOM 0 HG3 GLN A 22 1.238 9.724 -15.182 1.00 4.92 H new ATOM 0 HE21 GLN A 22 3.254 10.298 -14.746 1.00 5.09 H new ATOM 0 HE22 GLN A 22 4.589 9.194 -14.402 1.00 5.09 H new ATOM 338 N SER A 23 -1.221 8.596 -16.702 1.00 5.91 N ATOM 339 CA SER A 23 -1.547 8.167 -18.069 1.00 6.43 C ATOM 340 C SER A 23 -0.894 6.831 -18.456 1.00 6.31 C ATOM 341 O SER A 23 -1.348 6.159 -19.380 1.00 6.66 O ATOM 342 CB SER A 23 -1.135 9.263 -19.053 1.00 6.96 C ATOM 343 OG SER A 23 0.122 9.826 -18.696 1.00 6.98 O ATOM 0 H SER A 23 -0.788 9.518 -16.655 1.00 5.91 H new ATOM 0 HA SER A 23 -2.624 8.004 -18.110 1.00 6.43 H new ATOM 0 HB2 SER A 23 -1.079 8.850 -20.060 1.00 6.96 H new ATOM 0 HB3 SER A 23 -1.895 10.044 -19.071 1.00 6.96 H new ATOM 0 HG SER A 23 0.364 10.523 -19.341 1.00 6.98 H new ATOM 349 N ASP A 24 0.069 6.389 -17.657 1.00 5.90 N ATOM 350 CA ASP A 24 0.662 5.059 -17.828 1.00 5.89 C ATOM 351 C ASP A 24 -0.362 3.998 -17.409 1.00 5.75 C ATOM 352 O ASP A 24 -0.278 2.834 -17.802 1.00 6.08 O ATOM 353 CB ASP A 24 1.935 4.943 -16.977 1.00 5.59 C ATOM 354 CG ASP A 24 2.836 3.786 -17.382 1.00 6.11 C ATOM 355 OD1 ASP A 24 2.405 2.619 -17.302 1.00 6.50 O ATOM 356 OD2 ASP A 24 3.996 4.044 -17.768 1.00 6.35 O ATOM 0 H ASP A 24 0.459 6.928 -16.884 1.00 5.90 H new ATOM 0 HA ASP A 24 0.931 4.905 -18.873 1.00 5.89 H new ATOM 0 HB2 ASP A 24 2.498 5.874 -17.051 1.00 5.59 H new ATOM 0 HB3 ASP A 24 1.653 4.824 -15.931 1.00 5.59 H new ATOM 361 N ASN A 25 -1.249 4.444 -16.516 1.00 5.39 N ATOM 362 CA ASN A 25 -2.288 3.637 -15.851 1.00 5.27 C ATOM 363 C ASN A 25 -1.763 3.170 -14.506 1.00 4.75 C ATOM 364 O ASN A 25 -2.234 2.183 -13.944 1.00 4.75 O ATOM 365 CB ASN A 25 -2.758 2.429 -16.681 1.00 5.73 C ATOM 366 CG ASN A 25 -3.510 2.806 -17.951 1.00 5.79 C ATOM 367 OD1 ASN A 25 -3.780 4.089 -18.139 1.00 6.10 O flip ATOM 368 ND2 ASN A 25 -3.846 1.938 -18.757 1.00 5.88 N flip ATOM 0 H ASN A 25 -1.268 5.420 -16.220 1.00 5.39 H new ATOM 0 HA ASN A 25 -3.162 4.276 -15.729 1.00 5.27 H new ATOM 0 HB2 ASN A 25 -1.891 1.826 -16.950 1.00 5.73 H new ATOM 0 HB3 ASN A 25 -3.401 1.804 -16.062 1.00 5.73 H new ATOM 0 HD21 ASN A 25 -3.620 0.960 -18.577 1.00 5.88 H new ATOM 0 HD22 ASN A 25 -4.351 2.197 -19.605 1.00 5.88 H new ATOM 375 N ARG A 26 -0.823 3.937 -13.963 1.00 4.42 N ATOM 376 CA ARG A 26 -0.258 3.651 -12.649 1.00 3.96 C ATOM 377 C ARG A 26 -0.838 4.595 -11.609 1.00 3.59 C ATOM 378 O ARG A 26 -0.728 5.812 -11.760 1.00 3.63 O ATOM 379 CB ARG A 26 1.266 3.809 -12.669 1.00 3.97 C ATOM 380 CG ARG A 26 1.953 3.031 -13.776 1.00 4.31 C ATOM 381 CD ARG A 26 3.465 3.054 -13.620 1.00 4.08 C ATOM 382 NE ARG A 26 4.011 4.414 -13.604 1.00 4.30 N ATOM 383 CZ ARG A 26 5.309 4.687 -13.476 1.00 4.23 C ATOM 384 NH1 ARG A 26 6.195 3.700 -13.396 1.00 4.02 N ATOM 385 NH2 ARG A 26 5.719 5.946 -13.436 1.00 4.81 N ATOM 0 H ARG A 26 -0.435 4.765 -14.415 1.00 4.42 H new ATOM 0 HA ARG A 26 -0.510 2.622 -12.392 1.00 3.96 H new ATOM 0 HB2 ARG A 26 1.510 4.866 -12.776 1.00 3.97 H new ATOM 0 HB3 ARG A 26 1.667 3.485 -11.709 1.00 3.97 H new ATOM 0 HG2 ARG A 26 1.601 1.999 -13.769 1.00 4.31 H new ATOM 0 HG3 ARG A 26 1.680 3.454 -14.743 1.00 4.31 H new ATOM 0 HD2 ARG A 26 3.739 2.546 -12.695 1.00 4.08 H new ATOM 0 HD3 ARG A 26 3.919 2.494 -14.438 1.00 4.08 H new ATOM 0 HE ARG A 26 3.361 5.195 -13.696 1.00 4.30 H new ATOM 0 HH11 ARG A 26 5.882 2.730 -13.433 1.00 4.02 H new ATOM 0 HH12 ARG A 26 7.188 3.913 -13.298 1.00 4.02 H new ATOM 0 HH21 ARG A 26 5.041 6.705 -13.503 1.00 4.81 H new ATOM 0 HH22 ARG A 26 6.712 6.156 -13.338 1.00 4.81 H new ATOM 399 N VAL A 27 -1.507 4.061 -10.600 1.00 3.34 N ATOM 400 CA VAL A 27 -2.122 4.907 -9.596 1.00 3.01 C ATOM 401 C VAL A 27 -1.062 5.430 -8.640 1.00 2.57 C ATOM 402 O VAL A 27 -0.551 4.689 -7.809 1.00 2.50 O ATOM 403 CB VAL A 27 -3.203 4.147 -8.800 1.00 3.07 C ATOM 404 CG1 VAL A 27 -3.965 5.096 -7.896 1.00 2.85 C ATOM 405 CG2 VAL A 27 -4.153 3.415 -9.737 1.00 3.60 C ATOM 0 H VAL A 27 -1.636 3.059 -10.457 1.00 3.34 H new ATOM 0 HA VAL A 27 -2.601 5.740 -10.111 1.00 3.01 H new ATOM 0 HB VAL A 27 -2.706 3.404 -8.176 1.00 3.07 H new ATOM 0 HG11 VAL A 27 -4.723 4.542 -7.343 1.00 2.85 H new ATOM 0 HG12 VAL A 27 -3.274 5.564 -7.195 1.00 2.85 H new ATOM 0 HG13 VAL A 27 -4.447 5.865 -8.499 1.00 2.85 H new ATOM 0 HG21 VAL A 27 -4.906 2.887 -9.152 1.00 3.60 H new ATOM 0 HG22 VAL A 27 -4.642 4.134 -10.394 1.00 3.60 H new ATOM 0 HG23 VAL A 27 -3.592 2.699 -10.337 1.00 3.60 H new ATOM 415 N TYR A 28 -0.758 6.715 -8.712 1.00 2.50 N ATOM 416 CA TYR A 28 0.157 7.287 -7.757 1.00 2.22 C ATOM 417 C TYR A 28 -0.560 7.437 -6.436 1.00 1.94 C ATOM 418 O TYR A 28 -1.771 7.643 -6.401 1.00 2.06 O ATOM 419 CB TYR A 28 0.684 8.647 -8.227 1.00 2.55 C ATOM 420 CG TYR A 28 1.790 8.562 -9.257 1.00 2.84 C ATOM 421 CD1 TYR A 28 1.613 7.868 -10.444 1.00 3.16 C ATOM 422 CD2 TYR A 28 3.014 9.181 -9.035 1.00 3.17 C ATOM 423 CE1 TYR A 28 2.622 7.791 -11.382 1.00 3.71 C ATOM 424 CE2 TYR A 28 4.029 9.110 -9.970 1.00 3.80 C ATOM 425 CZ TYR A 28 3.830 8.414 -11.141 1.00 4.03 C ATOM 426 OH TYR A 28 4.837 8.335 -12.077 1.00 4.79 O ATOM 0 H TYR A 28 -1.125 7.364 -9.408 1.00 2.50 H new ATOM 0 HA TYR A 28 1.016 6.625 -7.650 1.00 2.22 H new ATOM 0 HB2 TYR A 28 -0.144 9.220 -8.645 1.00 2.55 H new ATOM 0 HB3 TYR A 28 1.050 9.201 -7.362 1.00 2.55 H new ATOM 0 HD1 TYR A 28 0.670 7.379 -10.638 1.00 3.16 H new ATOM 0 HD2 TYR A 28 3.175 9.726 -8.117 1.00 3.17 H new ATOM 0 HE1 TYR A 28 2.467 7.245 -12.301 1.00 3.71 H new ATOM 0 HE2 TYR A 28 4.974 9.598 -9.783 1.00 3.80 H new ATOM 0 HH TYR A 28 5.621 8.827 -11.756 1.00 4.79 H new ATOM 436 N PHE A 29 0.191 7.403 -5.362 1.00 1.79 N ATOM 437 CA PHE A 29 -0.356 7.594 -4.053 1.00 1.73 C ATOM 438 C PHE A 29 0.429 8.639 -3.301 1.00 1.86 C ATOM 439 O PHE A 29 1.656 8.675 -3.360 1.00 2.06 O ATOM 440 CB PHE A 29 -0.438 6.277 -3.278 1.00 1.99 C ATOM 441 CG PHE A 29 0.741 5.343 -3.381 1.00 2.13 C ATOM 442 CD1 PHE A 29 0.934 4.564 -4.509 1.00 2.08 C ATOM 443 CD2 PHE A 29 1.598 5.181 -2.309 1.00 2.60 C ATOM 444 CE1 PHE A 29 1.962 3.644 -4.562 1.00 2.45 C ATOM 445 CE2 PHE A 29 2.631 4.269 -2.361 1.00 3.04 C ATOM 446 CZ PHE A 29 2.812 3.499 -3.489 1.00 3.07 C ATOM 0 H PHE A 29 1.198 7.242 -5.377 1.00 1.79 H new ATOM 0 HA PHE A 29 -1.378 7.956 -4.162 1.00 1.73 H new ATOM 0 HB2 PHE A 29 -0.591 6.514 -2.225 1.00 1.99 H new ATOM 0 HB3 PHE A 29 -1.325 5.741 -3.616 1.00 1.99 H new ATOM 0 HD1 PHE A 29 0.274 4.677 -5.356 1.00 2.08 H new ATOM 0 HD2 PHE A 29 1.457 5.776 -1.419 1.00 2.60 H new ATOM 0 HE1 PHE A 29 2.099 3.038 -5.445 1.00 2.45 H new ATOM 0 HE2 PHE A 29 3.297 4.158 -1.518 1.00 3.04 H new ATOM 0 HZ PHE A 29 3.619 2.783 -3.531 1.00 3.07 H new ATOM 456 N VAL A 30 -0.290 9.503 -2.627 1.00 1.99 N ATOM 457 CA VAL A 30 0.310 10.577 -1.878 1.00 2.34 C ATOM 458 C VAL A 30 -0.140 10.470 -0.441 1.00 2.41 C ATOM 459 O VAL A 30 -1.337 10.522 -0.156 1.00 2.51 O ATOM 460 CB VAL A 30 -0.102 11.964 -2.422 1.00 2.69 C ATOM 461 CG1 VAL A 30 0.695 13.064 -1.740 1.00 3.20 C ATOM 462 CG2 VAL A 30 0.066 12.035 -3.930 1.00 2.66 C ATOM 0 H VAL A 30 -1.309 9.480 -2.583 1.00 1.99 H new ATOM 0 HA VAL A 30 1.393 10.488 -1.966 1.00 2.34 H new ATOM 0 HB VAL A 30 -1.158 12.113 -2.197 1.00 2.69 H new ATOM 0 HG11 VAL A 30 0.391 14.033 -2.136 1.00 3.20 H new ATOM 0 HG12 VAL A 30 0.509 13.036 -0.666 1.00 3.20 H new ATOM 0 HG13 VAL A 30 1.758 12.913 -1.928 1.00 3.20 H new ATOM 0 HG21 VAL A 30 -0.232 13.022 -4.283 1.00 2.66 H new ATOM 0 HG22 VAL A 30 1.110 11.857 -4.189 1.00 2.66 H new ATOM 0 HG23 VAL A 30 -0.559 11.277 -4.402 1.00 2.66 H new ATOM 472 N ASN A 31 0.808 10.419 0.469 1.00 2.50 N ATOM 473 CA ASN A 31 0.479 10.460 1.872 1.00 2.69 C ATOM 474 C ASN A 31 0.748 11.866 2.362 1.00 3.18 C ATOM 475 O ASN A 31 1.799 12.431 2.072 1.00 3.52 O ATOM 476 CB ASN A 31 1.318 9.439 2.644 1.00 2.82 C ATOM 477 CG ASN A 31 0.927 9.337 4.104 1.00 3.09 C ATOM 478 OD1 ASN A 31 1.894 9.498 4.992 1.00 3.51 O flip ATOM 479 ND2 ASN A 31 -0.231 9.095 4.433 1.00 3.11 N flip ATOM 0 H ASN A 31 1.804 10.350 0.263 1.00 2.50 H new ATOM 0 HA ASN A 31 -0.568 10.203 2.031 1.00 2.69 H new ATOM 0 HB2 ASN A 31 1.212 8.461 2.176 1.00 2.82 H new ATOM 0 HB3 ASN A 31 2.370 9.714 2.573 1.00 2.82 H new ATOM 0 HD21 ASN A 31 -0.950 8.977 3.719 1.00 3.11 H new ATOM 0 HD22 ASN A 31 -0.474 9.012 5.420 1.00 3.11 H new ATOM 486 N HIS A 32 -0.241 12.476 2.979 1.00 3.31 N ATOM 487 CA HIS A 32 -0.137 13.882 3.339 1.00 3.83 C ATOM 488 C HIS A 32 0.466 14.055 4.723 1.00 4.20 C ATOM 489 O HIS A 32 0.823 15.164 5.120 1.00 4.69 O ATOM 490 CB HIS A 32 -1.503 14.568 3.247 1.00 3.95 C ATOM 491 CG HIS A 32 -1.935 14.858 1.837 1.00 3.74 C ATOM 492 ND1 HIS A 32 -1.272 15.743 1.015 1.00 4.36 N ATOM 493 CD2 HIS A 32 -2.964 14.367 1.100 1.00 3.38 C ATOM 494 CE1 HIS A 32 -1.870 15.787 -0.160 1.00 4.42 C ATOM 495 NE2 HIS A 32 -2.897 14.963 -0.137 1.00 3.76 N ATOM 0 H HIS A 32 -1.120 12.030 3.242 1.00 3.31 H new ATOM 0 HA HIS A 32 0.533 14.361 2.625 1.00 3.83 H new ATOM 0 HB2 HIS A 32 -2.251 13.936 3.725 1.00 3.95 H new ATOM 0 HB3 HIS A 32 -1.470 15.502 3.808 1.00 3.95 H new ATOM 0 HD2 HIS A 32 -3.698 13.644 1.425 1.00 3.38 H new ATOM 0 HE1 HIS A 32 -1.568 16.396 -0.999 1.00 4.42 H new ATOM 0 HE2 HIS A 32 -3.539 14.794 -0.912 1.00 3.76 H new ATOM 504 N LYS A 33 0.596 12.951 5.444 1.00 4.07 N ATOM 505 CA LYS A 33 1.158 12.984 6.786 1.00 4.49 C ATOM 506 C LYS A 33 2.639 13.350 6.735 1.00 4.79 C ATOM 507 O LYS A 33 3.100 14.202 7.492 1.00 5.24 O ATOM 508 CB LYS A 33 0.964 11.631 7.477 1.00 4.49 C ATOM 509 CG LYS A 33 1.392 11.621 8.937 1.00 5.01 C ATOM 510 CD LYS A 33 0.539 12.557 9.778 1.00 4.92 C ATOM 511 CE LYS A 33 1.031 12.624 11.216 1.00 5.03 C ATOM 512 NZ LYS A 33 0.948 11.306 11.899 1.00 5.02 N ATOM 0 H LYS A 33 0.320 12.023 5.123 1.00 4.07 H new ATOM 0 HA LYS A 33 0.635 13.746 7.363 1.00 4.49 H new ATOM 0 HB2 LYS A 33 -0.087 11.349 7.414 1.00 4.49 H new ATOM 0 HB3 LYS A 33 1.531 10.873 6.937 1.00 4.49 H new ATOM 0 HG2 LYS A 33 1.318 10.608 9.331 1.00 5.01 H new ATOM 0 HG3 LYS A 33 2.439 11.916 9.012 1.00 5.01 H new ATOM 0 HD2 LYS A 33 0.554 13.555 9.341 1.00 4.92 H new ATOM 0 HD3 LYS A 33 -0.497 12.218 9.763 1.00 4.92 H new ATOM 0 HE2 LYS A 33 2.063 12.974 11.229 1.00 5.03 H new ATOM 0 HE3 LYS A 33 0.439 13.355 11.767 1.00 5.03 H new ATOM 0 HZ1 LYS A 33 1.163 11.425 12.910 1.00 5.02 H new ATOM 0 HZ2 LYS A 33 -0.012 10.920 11.792 1.00 5.02 H new ATOM 0 HZ3 LYS A 33 1.634 10.651 11.473 1.00 5.02 H new ATOM 526 N ASN A 34 3.375 12.753 5.800 1.00 4.61 N ATOM 527 CA ASN A 34 4.789 13.080 5.627 1.00 4.97 C ATOM 528 C ASN A 34 5.020 13.778 4.289 1.00 4.94 C ATOM 529 O ASN A 34 6.135 14.207 3.989 1.00 5.32 O ATOM 530 CB ASN A 34 5.667 11.826 5.716 1.00 5.05 C ATOM 531 CG ASN A 34 5.724 11.240 7.116 1.00 5.12 C ATOM 532 OD1 ASN A 34 4.718 10.770 7.652 1.00 5.60 O ATOM 533 ND2 ASN A 34 6.898 11.279 7.723 1.00 4.96 N ATOM 0 H ASN A 34 3.020 12.046 5.156 1.00 4.61 H new ATOM 0 HA ASN A 34 5.070 13.755 6.435 1.00 4.97 H new ATOM 0 HB2 ASN A 34 5.285 11.072 5.028 1.00 5.05 H new ATOM 0 HB3 ASN A 34 6.677 12.073 5.390 1.00 5.05 H new ATOM 0 HD21 ASN A 34 6.995 10.912 8.670 1.00 4.96 H new ATOM 0 HD22 ASN A 34 7.707 11.676 7.245 1.00 4.96 H new ATOM 540 N ARG A 35 3.962 13.846 3.477 1.00 4.55 N ATOM 541 CA ARG A 35 4.020 14.442 2.139 1.00 4.59 C ATOM 542 C ARG A 35 4.977 13.672 1.227 1.00 4.46 C ATOM 543 O ARG A 35 6.076 14.124 0.909 1.00 4.88 O ATOM 544 CB ARG A 35 4.410 15.920 2.219 1.00 5.21 C ATOM 545 CG ARG A 35 4.224 16.671 0.914 1.00 5.62 C ATOM 546 CD ARG A 35 4.402 18.162 1.122 1.00 5.89 C ATOM 547 NE ARG A 35 3.488 18.676 2.141 1.00 6.10 N ATOM 548 CZ ARG A 35 3.462 19.942 2.548 1.00 6.21 C ATOM 549 NH1 ARG A 35 4.278 20.835 2.002 1.00 6.16 N ATOM 550 NH2 ARG A 35 2.610 20.314 3.495 1.00 6.62 N ATOM 0 H ARG A 35 3.040 13.489 3.728 1.00 4.55 H new ATOM 0 HA ARG A 35 3.024 14.376 1.702 1.00 4.59 H new ATOM 0 HB2 ARG A 35 3.814 16.402 2.994 1.00 5.21 H new ATOM 0 HB3 ARG A 35 5.453 15.995 2.526 1.00 5.21 H new ATOM 0 HG2 ARG A 35 4.944 16.313 0.177 1.00 5.62 H new ATOM 0 HG3 ARG A 35 3.231 16.471 0.512 1.00 5.62 H new ATOM 0 HD2 ARG A 35 5.431 18.369 1.418 1.00 5.89 H new ATOM 0 HD3 ARG A 35 4.230 18.684 0.181 1.00 5.89 H new ATOM 0 HE ARG A 35 2.830 18.023 2.566 1.00 6.10 H new ATOM 0 HH11 ARG A 35 4.927 20.551 1.268 1.00 6.16 H new ATOM 0 HH12 ARG A 35 4.256 21.805 2.316 1.00 6.16 H new ATOM 0 HH21 ARG A 35 1.977 19.630 3.909 1.00 6.62 H new ATOM 0 HH22 ARG A 35 2.588 21.284 3.809 1.00 6.62 H new ATOM 564 N THR A 36 4.537 12.490 0.831 1.00 3.91 N ATOM 565 CA THR A 36 5.314 11.614 -0.038 1.00 3.75 C ATOM 566 C THR A 36 4.423 11.100 -1.166 1.00 3.20 C ATOM 567 O THR A 36 3.266 10.756 -0.916 1.00 2.85 O ATOM 568 CB THR A 36 5.875 10.416 0.759 1.00 3.85 C ATOM 569 OG1 THR A 36 6.397 10.865 2.021 1.00 4.03 O ATOM 570 CG2 THR A 36 6.973 9.712 -0.021 1.00 4.12 C ATOM 0 H THR A 36 3.631 12.108 1.101 1.00 3.91 H new ATOM 0 HA THR A 36 6.148 12.181 -0.451 1.00 3.75 H new ATOM 0 HB THR A 36 5.061 9.712 0.930 1.00 3.85 H new ATOM 0 HG1 THR A 36 6.749 10.099 2.521 1.00 4.03 H new ATOM 0 HG21 THR A 36 7.352 8.872 0.561 1.00 4.12 H new ATOM 0 HG22 THR A 36 6.571 9.346 -0.966 1.00 4.12 H new ATOM 0 HG23 THR A 36 7.785 10.412 -0.219 1.00 4.12 H new ATOM 578 N THR A 37 4.939 11.017 -2.394 1.00 3.20 N ATOM 579 CA THR A 37 4.150 10.493 -3.503 1.00 2.81 C ATOM 580 C THR A 37 4.853 9.279 -4.126 1.00 2.67 C ATOM 581 O THR A 37 6.082 9.218 -4.158 1.00 2.94 O ATOM 582 CB THR A 37 3.948 11.578 -4.583 1.00 3.04 C ATOM 583 OG1 THR A 37 3.430 12.770 -3.980 1.00 3.00 O ATOM 584 CG2 THR A 37 2.998 11.108 -5.677 1.00 3.63 C ATOM 0 H THR A 37 5.887 11.302 -2.641 1.00 3.20 H new ATOM 0 HA THR A 37 3.177 10.189 -3.117 1.00 2.81 H new ATOM 0 HB THR A 37 4.917 11.781 -5.039 1.00 3.04 H new ATOM 0 HG1 THR A 37 3.305 13.457 -4.668 1.00 3.00 H new ATOM 0 HG21 THR A 37 2.879 11.897 -6.420 1.00 3.63 H new ATOM 0 HG22 THR A 37 3.406 10.218 -6.155 1.00 3.63 H new ATOM 0 HG23 THR A 37 2.028 10.873 -5.240 1.00 3.63 H new ATOM 592 N GLN A 38 4.071 8.313 -4.594 1.00 2.38 N ATOM 593 CA GLN A 38 4.617 7.074 -5.149 1.00 2.46 C ATOM 594 C GLN A 38 3.710 6.520 -6.239 1.00 2.29 C ATOM 595 O GLN A 38 2.508 6.657 -6.160 1.00 2.10 O ATOM 596 CB GLN A 38 4.758 6.024 -4.050 1.00 2.65 C ATOM 597 CG GLN A 38 5.786 6.366 -2.984 1.00 3.07 C ATOM 598 CD GLN A 38 5.923 5.276 -1.945 1.00 3.33 C ATOM 599 OE1 GLN A 38 6.361 4.167 -2.243 1.00 3.86 O ATOM 600 NE2 GLN A 38 5.527 5.575 -0.722 1.00 3.46 N ATOM 0 H GLN A 38 3.052 8.362 -4.601 1.00 2.38 H new ATOM 0 HA GLN A 38 5.594 7.302 -5.576 1.00 2.46 H new ATOM 0 HB2 GLN A 38 3.789 5.884 -3.571 1.00 2.65 H new ATOM 0 HB3 GLN A 38 5.029 5.072 -4.506 1.00 2.65 H new ATOM 0 HG2 GLN A 38 6.753 6.537 -3.457 1.00 3.07 H new ATOM 0 HG3 GLN A 38 5.502 7.297 -2.494 1.00 3.07 H new ATOM 0 HE21 GLN A 38 5.169 6.508 -0.515 1.00 3.46 H new ATOM 0 HE22 GLN A 38 5.579 4.873 0.017 1.00 3.46 H new ATOM 609 N TRP A 39 4.285 5.856 -7.226 1.00 2.49 N ATOM 610 CA TRP A 39 3.495 5.217 -8.274 1.00 2.56 C ATOM 611 C TRP A 39 3.149 3.778 -7.893 1.00 2.79 C ATOM 612 O TRP A 39 3.879 3.170 -7.108 1.00 3.11 O ATOM 613 CB TRP A 39 4.244 5.258 -9.612 1.00 2.89 C ATOM 614 CG TRP A 39 5.667 4.783 -9.542 1.00 3.16 C ATOM 615 CD1 TRP A 39 6.106 3.517 -9.275 1.00 3.81 C ATOM 616 CD2 TRP A 39 6.843 5.578 -9.740 1.00 3.25 C ATOM 617 NE1 TRP A 39 7.478 3.478 -9.301 1.00 4.19 N ATOM 618 CE2 TRP A 39 7.953 4.731 -9.583 1.00 3.84 C ATOM 619 CE3 TRP A 39 7.063 6.926 -10.037 1.00 3.30 C ATOM 620 CZ2 TRP A 39 9.262 5.184 -9.714 1.00 4.26 C ATOM 621 CZ3 TRP A 39 8.363 7.376 -10.165 1.00 3.84 C ATOM 622 CH2 TRP A 39 9.447 6.506 -10.005 1.00 4.21 C ATOM 0 H TRP A 39 5.294 5.743 -7.327 1.00 2.49 H new ATOM 0 HA TRP A 39 2.563 5.771 -8.384 1.00 2.56 H new ATOM 0 HB2 TRP A 39 3.705 4.646 -10.335 1.00 2.89 H new ATOM 0 HB3 TRP A 39 4.233 6.281 -9.989 1.00 2.89 H new ATOM 0 HD1 TRP A 39 5.467 2.670 -9.073 1.00 3.81 H new ATOM 0 HE1 TRP A 39 8.051 2.650 -9.137 1.00 4.19 H new ATOM 0 HE3 TRP A 39 6.232 7.604 -10.164 1.00 3.30 H new ATOM 0 HZ2 TRP A 39 10.101 4.515 -9.590 1.00 4.26 H new ATOM 0 HZ3 TRP A 39 8.545 8.416 -10.392 1.00 3.84 H new ATOM 0 HH2 TRP A 39 10.451 6.888 -10.114 1.00 4.21 H new ATOM 633 N GLU A 40 2.029 3.273 -8.456 1.00 2.82 N ATOM 634 CA GLU A 40 1.521 1.887 -8.287 1.00 3.21 C ATOM 635 C GLU A 40 0.178 1.874 -7.549 1.00 3.15 C ATOM 636 O GLU A 40 -0.880 2.039 -8.183 1.00 3.33 O ATOM 637 CB GLU A 40 2.507 0.943 -7.582 1.00 3.55 C ATOM 638 CG GLU A 40 2.676 -0.389 -8.292 1.00 4.37 C ATOM 639 CD GLU A 40 1.362 -1.106 -8.511 1.00 4.74 C ATOM 640 OE1 GLU A 40 0.681 -1.424 -7.521 1.00 5.22 O ATOM 641 OE2 GLU A 40 1.000 -1.340 -9.685 1.00 4.86 O ATOM 0 H GLU A 40 1.431 3.835 -9.062 1.00 2.82 H new ATOM 0 HA GLU A 40 1.389 1.507 -9.300 1.00 3.21 H new ATOM 0 HB2 GLU A 40 3.478 1.433 -7.507 1.00 3.55 H new ATOM 0 HB3 GLU A 40 2.162 0.763 -6.564 1.00 3.55 H new ATOM 0 HG2 GLU A 40 3.160 -0.224 -9.255 1.00 4.37 H new ATOM 0 HG3 GLU A 40 3.339 -1.026 -7.707 1.00 4.37 H new ATOM 648 N ASP A 41 0.245 1.641 -6.232 1.00 3.06 N ATOM 649 CA ASP A 41 -0.922 1.576 -5.339 1.00 3.14 C ATOM 650 C ASP A 41 -0.454 1.078 -3.966 1.00 3.37 C ATOM 651 O ASP A 41 0.319 0.124 -3.895 1.00 3.87 O ATOM 652 CB ASP A 41 -1.993 0.624 -5.891 1.00 3.72 C ATOM 653 CG ASP A 41 -3.248 0.583 -5.039 1.00 4.51 C ATOM 654 OD1 ASP A 41 -3.893 1.641 -4.872 1.00 4.85 O ATOM 655 OD2 ASP A 41 -3.584 -0.496 -4.511 1.00 4.99 O ATOM 0 H ASP A 41 1.129 1.489 -5.746 1.00 3.06 H new ATOM 0 HA ASP A 41 -1.364 2.569 -5.260 1.00 3.14 H new ATOM 0 HB2 ASP A 41 -2.258 0.932 -6.903 1.00 3.72 H new ATOM 0 HB3 ASP A 41 -1.576 -0.381 -5.962 1.00 3.72 H new ATOM 930 N GLY A 60 1.228 -1.748 0.624 1.00 3.16 N ATOM 931 CA GLY A 60 1.293 -2.464 -0.638 1.00 3.32 C ATOM 932 C GLY A 60 2.141 -3.716 -0.547 1.00 3.18 C ATOM 933 O GLY A 60 2.164 -4.534 -1.471 1.00 4.03 O ATOM 0 HA2 GLY A 60 0.285 -2.733 -0.953 1.00 3.32 H new ATOM 0 HA3 GLY A 60 1.701 -1.806 -1.405 1.00 3.32 H new ATOM 937 N TRP A 61 2.696 -3.949 0.628 1.00 2.47 N ATOM 938 CA TRP A 61 3.412 -5.188 0.891 1.00 2.71 C ATOM 939 C TRP A 61 2.453 -6.278 1.344 1.00 3.28 C ATOM 940 O TRP A 61 1.399 -5.992 1.914 1.00 3.41 O ATOM 941 CB TRP A 61 4.469 -5.006 1.972 1.00 2.23 C ATOM 942 CG TRP A 61 5.693 -4.253 1.556 1.00 2.41 C ATOM 943 CD1 TRP A 61 5.830 -2.905 1.428 1.00 2.88 C ATOM 944 CD2 TRP A 61 6.963 -4.818 1.225 1.00 3.08 C ATOM 945 NE1 TRP A 61 7.128 -2.596 1.098 1.00 3.83 N ATOM 946 CE2 TRP A 61 7.833 -3.751 0.958 1.00 3.89 C ATOM 947 CE3 TRP A 61 7.456 -6.120 1.149 1.00 3.50 C ATOM 948 CZ2 TRP A 61 9.169 -3.942 0.619 1.00 4.89 C ATOM 949 CZ3 TRP A 61 8.781 -6.311 0.806 1.00 4.40 C ATOM 950 CH2 TRP A 61 9.624 -5.226 0.550 1.00 5.02 C ATOM 0 H TRP A 61 2.666 -3.300 1.415 1.00 2.47 H new ATOM 0 HA TRP A 61 3.896 -5.475 -0.043 1.00 2.71 H new ATOM 0 HB2 TRP A 61 4.014 -4.488 2.816 1.00 2.23 H new ATOM 0 HB3 TRP A 61 4.773 -5.990 2.328 1.00 2.23 H new ATOM 0 HD1 TRP A 61 5.037 -2.185 1.565 1.00 2.88 H new ATOM 0 HE1 TRP A 61 7.502 -1.655 0.978 1.00 3.83 H new ATOM 0 HE3 TRP A 61 6.814 -6.964 1.354 1.00 3.50 H new ATOM 0 HZ2 TRP A 61 9.821 -3.105 0.418 1.00 4.89 H new ATOM 0 HZ3 TRP A 61 9.172 -7.315 0.735 1.00 4.40 H new ATOM 0 HH2 TRP A 61 10.657 -5.408 0.292 1.00 5.02 H new ATOM 961 N GLU A 62 2.788 -7.518 1.030 1.00 4.13 N ATOM 962 CA GLU A 62 1.977 -8.662 1.421 1.00 5.13 C ATOM 963 C GLU A 62 2.887 -9.742 2.002 1.00 5.51 C ATOM 964 O GLU A 62 4.012 -9.903 1.546 1.00 5.47 O ATOM 965 CB GLU A 62 1.221 -9.203 0.203 1.00 6.22 C ATOM 966 CG GLU A 62 0.189 -10.262 0.543 1.00 6.87 C ATOM 967 CD GLU A 62 -0.603 -10.711 -0.662 1.00 7.77 C ATOM 968 OE1 GLU A 62 -0.016 -11.353 -1.557 1.00 8.64 O ATOM 969 OE2 GLU A 62 -1.821 -10.441 -0.716 1.00 7.78 O ATOM 0 H GLU A 62 3.625 -7.761 0.500 1.00 4.13 H new ATOM 0 HA GLU A 62 1.250 -8.359 2.174 1.00 5.13 H new ATOM 0 HB2 GLU A 62 0.725 -8.374 -0.302 1.00 6.22 H new ATOM 0 HB3 GLU A 62 1.939 -9.622 -0.502 1.00 6.22 H new ATOM 0 HG2 GLU A 62 0.690 -11.123 0.985 1.00 6.87 H new ATOM 0 HG3 GLU A 62 -0.494 -9.869 1.296 1.00 6.87 H new ATOM 976 N ILE A 63 2.416 -10.483 2.999 1.00 6.21 N ATOM 977 CA ILE A 63 3.222 -11.561 3.567 1.00 6.86 C ATOM 978 C ILE A 63 2.769 -12.925 3.058 1.00 8.06 C ATOM 979 O ILE A 63 1.617 -13.325 3.243 1.00 8.83 O ATOM 980 CB ILE A 63 3.234 -11.566 5.111 1.00 7.28 C ATOM 981 CG1 ILE A 63 1.815 -11.478 5.677 1.00 8.01 C ATOM 982 CG2 ILE A 63 4.097 -10.427 5.633 1.00 6.40 C ATOM 983 CD1 ILE A 63 1.756 -11.629 7.180 1.00 8.75 C ATOM 0 H ILE A 63 1.497 -10.362 3.425 1.00 6.21 H new ATOM 0 HA ILE A 63 4.241 -11.367 3.231 1.00 6.86 H new ATOM 0 HB ILE A 63 3.663 -12.510 5.446 1.00 7.28 H new ATOM 0 HG12 ILE A 63 1.380 -10.518 5.399 1.00 8.01 H new ATOM 0 HG13 ILE A 63 1.200 -12.252 5.217 1.00 8.01 H new ATOM 0 HG21 ILE A 63 4.098 -10.441 6.723 1.00 6.40 H new ATOM 0 HG22 ILE A 63 5.117 -10.547 5.268 1.00 6.40 H new ATOM 0 HG23 ILE A 63 3.695 -9.476 5.283 1.00 6.40 H new ATOM 0 HD11 ILE A 63 0.721 -11.556 7.513 1.00 8.75 H new ATOM 0 HD12 ILE A 63 2.161 -12.600 7.464 1.00 8.75 H new ATOM 0 HD13 ILE A 63 2.344 -10.839 7.648 1.00 8.75 H new ATOM 995 N ARG A 64 3.688 -13.642 2.432 1.00 8.35 N ATOM 996 CA ARG A 64 3.405 -14.976 1.929 1.00 9.58 C ATOM 997 C ARG A 64 3.952 -16.017 2.895 1.00 10.31 C ATOM 998 O ARG A 64 5.146 -16.029 3.196 1.00 10.04 O ATOM 999 CB ARG A 64 4.009 -15.164 0.535 1.00 9.70 C ATOM 1000 CG ARG A 64 3.561 -16.441 -0.155 1.00 11.04 C ATOM 1001 CD ARG A 64 4.002 -16.472 -1.613 1.00 11.57 C ATOM 1002 NE ARG A 64 5.452 -16.619 -1.771 1.00 12.22 N ATOM 1003 CZ ARG A 64 6.135 -17.725 -1.456 1.00 12.91 C ATOM 1004 NH1 ARG A 64 5.498 -18.799 -1.007 1.00 13.11 N ATOM 1005 NH2 ARG A 64 7.448 -17.771 -1.632 1.00 13.54 N ATOM 0 H ARG A 64 4.641 -13.320 2.260 1.00 8.35 H new ATOM 0 HA ARG A 64 2.325 -15.102 1.849 1.00 9.58 H new ATOM 0 HB2 ARG A 64 3.739 -14.311 -0.087 1.00 9.70 H new ATOM 0 HB3 ARG A 64 5.096 -15.167 0.617 1.00 9.70 H new ATOM 0 HG2 ARG A 64 3.973 -17.303 0.369 1.00 11.04 H new ATOM 0 HG3 ARG A 64 2.476 -16.524 -0.100 1.00 11.04 H new ATOM 0 HD2 ARG A 64 3.502 -17.297 -2.121 1.00 11.57 H new ATOM 0 HD3 ARG A 64 3.680 -15.553 -2.104 1.00 11.57 H new ATOM 0 HE ARG A 64 5.974 -15.827 -2.145 1.00 12.22 H new ATOM 0 HH11 ARG A 64 4.484 -18.783 -0.901 1.00 13.11 H new ATOM 0 HH12 ARG A 64 6.023 -19.640 -0.768 1.00 13.11 H new ATOM 0 HH21 ARG A 64 7.941 -16.961 -2.009 1.00 13.54 H new ATOM 0 HH22 ARG A 64 7.966 -18.616 -1.391 1.00 13.54 H new ATOM 1019 N TYR A 65 3.073 -16.862 3.409 1.00 11.33 N ATOM 1020 CA TYR A 65 3.464 -17.873 4.379 1.00 12.16 C ATOM 1021 C TYR A 65 4.139 -19.047 3.684 1.00 13.00 C ATOM 1022 O TYR A 65 3.516 -19.750 2.888 1.00 13.74 O ATOM 1023 CB TYR A 65 2.245 -18.367 5.168 1.00 13.01 C ATOM 1024 CG TYR A 65 1.581 -17.309 6.030 1.00 13.25 C ATOM 1025 CD1 TYR A 65 1.023 -16.176 5.454 1.00 12.98 C ATOM 1026 CD2 TYR A 65 1.525 -17.432 7.415 1.00 13.90 C ATOM 1027 CE1 TYR A 65 0.426 -15.200 6.230 1.00 13.34 C ATOM 1028 CE2 TYR A 65 0.929 -16.461 8.196 1.00 14.26 C ATOM 1029 CZ TYR A 65 0.344 -15.390 7.624 1.00 13.97 C ATOM 1030 OH TYR A 65 -0.213 -14.373 8.372 1.00 14.44 O ATOM 0 H TYR A 65 2.081 -16.868 3.170 1.00 11.33 H new ATOM 0 HA TYR A 65 4.171 -17.419 5.073 1.00 12.16 H new ATOM 0 HB2 TYR A 65 1.509 -18.760 4.466 1.00 13.01 H new ATOM 0 HB3 TYR A 65 2.552 -19.196 5.805 1.00 13.01 H new ATOM 0 HD1 TYR A 65 1.056 -16.055 4.381 1.00 12.98 H new ATOM 0 HD2 TYR A 65 1.955 -18.302 7.888 1.00 13.90 H new ATOM 0 HE1 TYR A 65 0.028 -14.305 5.775 1.00 13.34 H new ATOM 0 HE2 TYR A 65 0.932 -16.561 9.271 1.00 14.26 H new ATOM 0 HH TYR A 65 -0.213 -14.626 9.319 1.00 14.44 H new ATOM 1040 N THR A 66 5.370 -19.332 4.074 1.00 13.03 N ATOM 1041 CA THR A 66 6.043 -20.518 3.582 1.00 13.96 C ATOM 1042 C THR A 66 6.042 -21.604 4.645 1.00 14.98 C ATOM 1043 O THR A 66 6.081 -21.288 5.833 1.00 14.85 O ATOM 1044 CB THR A 66 7.485 -20.214 3.153 1.00 13.59 C ATOM 1045 OG1 THR A 66 8.183 -19.541 4.212 1.00 13.39 O ATOM 1046 CG2 THR A 66 7.497 -19.358 1.895 1.00 13.76 C ATOM 0 H THR A 66 5.917 -18.765 4.722 1.00 13.03 H new ATOM 0 HA THR A 66 5.496 -20.866 2.706 1.00 13.96 H new ATOM 0 HB THR A 66 7.989 -21.156 2.938 1.00 13.59 H new ATOM 0 HG1 THR A 66 8.754 -18.840 3.834 1.00 13.39 H new ATOM 0 HG21 THR A 66 8.527 -19.152 1.605 1.00 13.76 H new ATOM 0 HG22 THR A 66 6.992 -19.890 1.088 1.00 13.76 H new ATOM 0 HG23 THR A 66 6.980 -18.418 2.089 1.00 13.76 H new ATOM 1054 N ALA A 67 5.816 -22.852 4.219 1.00 16.10 N ATOM 1055 CA ALA A 67 5.655 -24.001 5.124 1.00 17.22 C ATOM 1056 C ALA A 67 6.663 -24.029 6.279 1.00 17.28 C ATOM 1057 O ALA A 67 6.355 -24.541 7.352 1.00 18.01 O ATOM 1058 CB ALA A 67 5.741 -25.297 4.332 1.00 18.28 C ATOM 0 H ALA A 67 5.739 -23.097 3.232 1.00 16.10 H new ATOM 0 HA ALA A 67 4.671 -23.894 5.581 1.00 17.22 H new ATOM 0 HB1 ALA A 67 5.621 -26.144 5.007 1.00 18.28 H new ATOM 0 HB2 ALA A 67 4.952 -25.317 3.580 1.00 18.28 H new ATOM 0 HB3 ALA A 67 6.712 -25.359 3.840 1.00 18.28 H new ATOM 1064 N ALA A 68 7.842 -23.448 6.077 1.00 16.59 N ATOM 1065 CA ALA A 68 8.861 -23.394 7.127 1.00 16.65 C ATOM 1066 C ALA A 68 8.421 -22.477 8.274 1.00 16.08 C ATOM 1067 O ALA A 68 9.036 -22.454 9.339 1.00 16.33 O ATOM 1068 CB ALA A 68 10.184 -22.921 6.550 1.00 16.16 C ATOM 0 H ALA A 68 8.118 -23.008 5.199 1.00 16.59 H new ATOM 0 HA ALA A 68 8.990 -24.399 7.529 1.00 16.65 H new ATOM 0 HB1 ALA A 68 10.934 -22.885 7.341 1.00 16.16 H new ATOM 0 HB2 ALA A 68 10.510 -23.612 5.772 1.00 16.16 H new ATOM 0 HB3 ALA A 68 10.060 -21.926 6.122 1.00 16.16 H new ATOM 1074 N GLY A 69 7.320 -21.772 8.061 1.00 15.48 N ATOM 1075 CA GLY A 69 6.760 -20.909 9.078 1.00 15.06 C ATOM 1076 C GLY A 69 7.161 -19.465 8.893 1.00 13.81 C ATOM 1077 O GLY A 69 7.019 -18.653 9.805 1.00 13.55 O ATOM 0 H GLY A 69 6.797 -21.784 7.185 1.00 15.48 H new ATOM 0 HA2 GLY A 69 5.673 -20.987 9.058 1.00 15.06 H new ATOM 0 HA3 GLY A 69 7.086 -21.251 10.060 1.00 15.06 H new ATOM 1081 N GLU A 70 7.745 -19.160 7.743 1.00 13.16 N ATOM 1082 CA GLU A 70 8.262 -17.824 7.493 1.00 12.00 C ATOM 1083 C GLU A 70 7.299 -17.025 6.631 1.00 11.18 C ATOM 1084 O GLU A 70 6.849 -17.498 5.583 1.00 11.42 O ATOM 1085 CB GLU A 70 9.631 -17.918 6.815 1.00 11.89 C ATOM 1086 CG GLU A 70 10.314 -16.574 6.574 1.00 11.79 C ATOM 1087 CD GLU A 70 10.680 -15.835 7.849 1.00 12.10 C ATOM 1088 OE1 GLU A 70 10.304 -16.307 8.939 1.00 12.42 O ATOM 1089 OE2 GLU A 70 11.352 -14.782 7.774 1.00 12.16 O ATOM 0 H GLU A 70 7.872 -19.816 6.973 1.00 13.16 H new ATOM 0 HA GLU A 70 8.370 -17.307 8.447 1.00 12.00 H new ATOM 0 HB2 GLU A 70 10.284 -18.538 7.429 1.00 11.89 H new ATOM 0 HB3 GLU A 70 9.514 -18.428 5.859 1.00 11.89 H new ATOM 0 HG2 GLU A 70 11.218 -16.737 5.987 1.00 11.79 H new ATOM 0 HG3 GLU A 70 9.655 -15.944 5.976 1.00 11.79 H new ATOM 1096 N ARG A 71 7.004 -15.810 7.058 1.00 10.32 N ATOM 1097 CA ARG A 71 6.140 -14.927 6.293 1.00 9.47 C ATOM 1098 C ARG A 71 6.980 -14.011 5.418 1.00 8.45 C ATOM 1099 O ARG A 71 7.550 -13.034 5.905 1.00 7.94 O ATOM 1100 CB ARG A 71 5.249 -14.086 7.213 1.00 9.27 C ATOM 1101 CG ARG A 71 4.289 -14.900 8.072 1.00 9.66 C ATOM 1102 CD ARG A 71 4.967 -15.436 9.324 1.00 10.46 C ATOM 1103 NE ARG A 71 4.050 -16.214 10.152 1.00 11.63 N ATOM 1104 CZ ARG A 71 4.331 -16.630 11.388 1.00 12.53 C ATOM 1105 NH1 ARG A 71 5.515 -16.368 11.930 1.00 12.45 N ATOM 1106 NH2 ARG A 71 3.420 -17.294 12.084 1.00 13.61 N ATOM 0 H ARG A 71 7.350 -15.412 7.931 1.00 10.32 H new ATOM 0 HA ARG A 71 5.497 -15.545 5.666 1.00 9.47 H new ATOM 0 HB2 ARG A 71 5.884 -13.487 7.866 1.00 9.27 H new ATOM 0 HB3 ARG A 71 4.672 -13.390 6.604 1.00 9.27 H new ATOM 0 HG2 ARG A 71 3.440 -14.279 8.356 1.00 9.66 H new ATOM 0 HG3 ARG A 71 3.894 -15.731 7.488 1.00 9.66 H new ATOM 0 HD2 ARG A 71 5.815 -16.059 9.039 1.00 10.46 H new ATOM 0 HD3 ARG A 71 5.364 -14.604 9.906 1.00 10.46 H new ATOM 0 HE ARG A 71 3.139 -16.454 9.762 1.00 11.63 H new ATOM 0 HH11 ARG A 71 6.214 -15.847 11.401 1.00 12.45 H new ATOM 0 HH12 ARG A 71 5.725 -16.688 12.875 1.00 12.45 H new ATOM 0 HH21 ARG A 71 2.506 -17.486 11.675 1.00 13.61 H new ATOM 0 HH22 ARG A 71 3.633 -17.613 13.029 1.00 13.61 H new ATOM 1120 N PHE A 72 7.112 -14.367 4.151 1.00 8.37 N ATOM 1121 CA PHE A 72 7.921 -13.589 3.222 1.00 7.66 C ATOM 1122 C PHE A 72 7.251 -12.254 2.966 1.00 6.65 C ATOM 1123 O PHE A 72 6.033 -12.137 3.079 1.00 6.63 O ATOM 1124 CB PHE A 72 8.099 -14.335 1.893 1.00 8.43 C ATOM 1125 CG PHE A 72 8.986 -15.547 1.964 1.00 9.43 C ATOM 1126 CD1 PHE A 72 9.208 -16.199 3.163 1.00 9.66 C ATOM 1127 CD2 PHE A 72 9.594 -16.039 0.819 1.00 10.27 C ATOM 1128 CE1 PHE A 72 10.017 -17.310 3.225 1.00 10.58 C ATOM 1129 CE2 PHE A 72 10.404 -17.156 0.875 1.00 11.22 C ATOM 1130 CZ PHE A 72 10.613 -17.794 2.082 1.00 11.34 C ATOM 0 H PHE A 72 6.670 -15.189 3.740 1.00 8.37 H new ATOM 0 HA PHE A 72 8.904 -13.434 3.665 1.00 7.66 H new ATOM 0 HB2 PHE A 72 7.118 -14.641 1.530 1.00 8.43 H new ATOM 0 HB3 PHE A 72 8.510 -13.644 1.157 1.00 8.43 H new ATOM 0 HD1 PHE A 72 8.740 -15.831 4.064 1.00 9.66 H new ATOM 0 HD2 PHE A 72 9.432 -15.543 -0.127 1.00 10.27 H new ATOM 0 HE1 PHE A 72 10.185 -17.803 4.171 1.00 10.58 H new ATOM 0 HE2 PHE A 72 10.873 -17.530 -0.023 1.00 11.22 H new ATOM 0 HZ PHE A 72 11.242 -18.670 2.129 1.00 11.34 H new ATOM 1140 N PHE A 73 8.018 -11.282 2.523 1.00 6.01 N ATOM 1141 CA PHE A 73 7.460 -9.995 2.178 1.00 5.13 C ATOM 1142 C PHE A 73 7.347 -9.872 0.673 1.00 5.65 C ATOM 1143 O PHE A 73 8.263 -10.239 -0.048 1.00 6.52 O ATOM 1144 CB PHE A 73 8.325 -8.871 2.728 1.00 4.45 C ATOM 1145 CG PHE A 73 8.431 -8.853 4.223 1.00 4.17 C ATOM 1146 CD1 PHE A 73 9.443 -9.541 4.868 1.00 4.87 C ATOM 1147 CD2 PHE A 73 7.539 -8.115 4.983 1.00 3.56 C ATOM 1148 CE1 PHE A 73 9.558 -9.498 6.240 1.00 5.10 C ATOM 1149 CE2 PHE A 73 7.655 -8.066 6.357 1.00 3.96 C ATOM 1150 CZ PHE A 73 8.666 -8.758 6.985 1.00 4.77 C ATOM 0 H PHE A 73 9.027 -11.359 2.394 1.00 6.01 H new ATOM 0 HA PHE A 73 6.468 -9.915 2.622 1.00 5.13 H new ATOM 0 HB2 PHE A 73 9.326 -8.958 2.305 1.00 4.45 H new ATOM 0 HB3 PHE A 73 7.918 -7.917 2.392 1.00 4.45 H new ATOM 0 HD1 PHE A 73 10.150 -10.118 4.290 1.00 4.87 H new ATOM 0 HD2 PHE A 73 6.744 -7.572 4.495 1.00 3.56 H new ATOM 0 HE1 PHE A 73 10.348 -10.045 6.732 1.00 5.10 H new ATOM 0 HE2 PHE A 73 6.954 -7.486 6.939 1.00 3.96 H new ATOM 0 HZ PHE A 73 8.760 -8.721 8.060 1.00 4.77 H new ATOM 1160 N VAL A 74 6.231 -9.357 0.206 1.00 5.35 N ATOM 1161 CA VAL A 74 6.021 -9.175 -1.216 1.00 6.10 C ATOM 1162 C VAL A 74 5.672 -7.725 -1.505 1.00 5.48 C ATOM 1163 O VAL A 74 4.552 -7.277 -1.230 1.00 4.99 O ATOM 1164 CB VAL A 74 4.892 -10.083 -1.755 1.00 7.04 C ATOM 1165 CG1 VAL A 74 4.851 -10.035 -3.273 1.00 7.95 C ATOM 1166 CG2 VAL A 74 5.060 -11.517 -1.271 1.00 7.82 C ATOM 0 H VAL A 74 5.452 -9.056 0.791 1.00 5.35 H new ATOM 0 HA VAL A 74 6.948 -9.450 -1.719 1.00 6.10 H new ATOM 0 HB VAL A 74 3.945 -9.707 -1.368 1.00 7.04 H new ATOM 0 HG11 VAL A 74 4.051 -10.680 -3.636 1.00 7.95 H new ATOM 0 HG12 VAL A 74 4.669 -9.011 -3.600 1.00 7.95 H new ATOM 0 HG13 VAL A 74 5.804 -10.379 -3.674 1.00 7.95 H new ATOM 0 HG21 VAL A 74 4.251 -12.132 -1.666 1.00 7.82 H new ATOM 0 HG22 VAL A 74 6.016 -11.909 -1.618 1.00 7.82 H new ATOM 0 HG23 VAL A 74 5.033 -11.539 -0.182 1.00 7.82 H new ATOM 1176 N ASP A 75 6.602 -7.020 -2.127 1.00 5.85 N ATOM 1177 CA ASP A 75 6.375 -5.642 -2.528 1.00 5.76 C ATOM 1178 C ASP A 75 5.659 -5.621 -3.863 1.00 6.84 C ATOM 1179 O ASP A 75 6.055 -6.322 -4.793 1.00 7.86 O ATOM 1180 CB ASP A 75 7.717 -4.894 -2.630 1.00 6.10 C ATOM 1181 CG ASP A 75 7.600 -3.522 -3.276 1.00 6.71 C ATOM 1182 OD1 ASP A 75 7.382 -3.453 -4.504 1.00 6.77 O ATOM 1183 OD2 ASP A 75 7.733 -2.505 -2.566 1.00 7.37 O ATOM 0 H ASP A 75 7.525 -7.381 -2.366 1.00 5.85 H new ATOM 0 HA ASP A 75 5.757 -5.143 -1.781 1.00 5.76 H new ATOM 0 HB2 ASP A 75 8.138 -4.782 -1.631 1.00 6.10 H new ATOM 0 HB3 ASP A 75 8.418 -5.499 -3.205 1.00 6.10 H new ATOM 1188 N HIS A 76 4.550 -4.903 -3.940 1.00 6.72 N ATOM 1189 CA HIS A 76 3.777 -4.875 -5.170 1.00 7.83 C ATOM 1190 C HIS A 76 3.962 -3.551 -5.893 1.00 8.41 C ATOM 1191 O HIS A 76 3.395 -3.335 -6.961 1.00 9.33 O ATOM 1192 CB HIS A 76 2.291 -5.111 -4.891 1.00 7.77 C ATOM 1193 CG HIS A 76 1.964 -6.507 -4.454 1.00 7.48 C ATOM 1194 ND1 HIS A 76 2.376 -7.042 -3.249 1.00 6.96 N ATOM 1195 CD2 HIS A 76 1.267 -7.486 -5.076 1.00 7.98 C ATOM 1196 CE1 HIS A 76 1.944 -8.286 -3.154 1.00 7.17 C ATOM 1197 NE2 HIS A 76 1.270 -8.578 -4.246 1.00 7.80 N ATOM 0 H HIS A 76 4.170 -4.341 -3.179 1.00 6.72 H new ATOM 0 HA HIS A 76 4.143 -5.680 -5.808 1.00 7.83 H new ATOM 0 HB2 HIS A 76 1.962 -4.414 -4.120 1.00 7.77 H new ATOM 0 HB3 HIS A 76 1.722 -4.881 -5.792 1.00 7.77 H new ATOM 0 HD1 HIS A 76 2.927 -6.553 -2.544 1.00 6.96 H new ATOM 0 HD2 HIS A 76 0.796 -7.420 -6.046 1.00 7.98 H new ATOM 0 HE1 HIS A 76 2.115 -8.952 -2.321 1.00 7.17 H new ATOM 1206 N ASN A 77 4.812 -2.696 -5.345 1.00 8.08 N ATOM 1207 CA ASN A 77 5.111 -1.421 -5.979 1.00 8.90 C ATOM 1208 C ASN A 77 6.048 -1.634 -7.157 1.00 9.93 C ATOM 1209 O ASN A 77 5.829 -1.103 -8.245 1.00 10.94 O ATOM 1210 CB ASN A 77 5.744 -0.439 -4.986 1.00 8.45 C ATOM 1211 CG ASN A 77 4.797 0.034 -3.891 1.00 7.50 C ATOM 1212 OD1 ASN A 77 3.686 -0.665 -3.700 1.00 7.73 O flip ATOM 1213 ND2 ASN A 77 5.081 1.013 -3.200 1.00 6.58 N flip ATOM 0 H ASN A 77 5.305 -2.860 -4.467 1.00 8.08 H new ATOM 0 HA ASN A 77 4.172 -0.993 -6.330 1.00 8.90 H new ATOM 0 HB2 ASN A 77 6.609 -0.914 -4.523 1.00 8.45 H new ATOM 0 HB3 ASN A 77 6.112 0.429 -5.534 1.00 8.45 H new ATOM 0 HD21 ASN A 77 5.944 1.527 -3.375 1.00 6.58 H new ATOM 0 HD22 ASN A 77 4.453 1.309 -2.453 1.00 6.58 H new ATOM 1220 N THR A 78 7.085 -2.425 -6.938 1.00 9.72 N ATOM 1221 CA THR A 78 8.058 -2.711 -7.976 1.00 10.73 C ATOM 1222 C THR A 78 8.194 -4.224 -8.171 1.00 11.01 C ATOM 1223 O THR A 78 9.036 -4.694 -8.937 1.00 11.95 O ATOM 1224 CB THR A 78 9.426 -2.089 -7.618 1.00 10.67 C ATOM 1225 OG1 THR A 78 9.228 -0.770 -7.087 1.00 10.53 O ATOM 1226 CG2 THR A 78 10.333 -2.001 -8.838 1.00 11.27 C ATOM 0 H THR A 78 7.274 -2.882 -6.046 1.00 9.72 H new ATOM 0 HA THR A 78 7.712 -2.269 -8.910 1.00 10.73 H new ATOM 0 HB THR A 78 9.904 -2.730 -6.877 1.00 10.67 H new ATOM 0 HG1 THR A 78 10.096 -0.376 -6.858 1.00 10.53 H new ATOM 0 HG21 THR A 78 11.287 -1.559 -8.551 1.00 11.27 H new ATOM 0 HG22 THR A 78 10.502 -3.001 -9.238 1.00 11.27 H new ATOM 0 HG23 THR A 78 9.860 -1.380 -9.599 1.00 11.27 H new ATOM 1234 N ARG A 79 7.301 -4.969 -7.512 1.00 10.29 N ATOM 1235 CA ARG A 79 7.270 -6.435 -7.591 1.00 10.67 C ATOM 1236 C ARG A 79 8.574 -7.052 -7.089 1.00 10.71 C ATOM 1237 O ARG A 79 9.554 -7.153 -7.831 1.00 11.68 O ATOM 1238 CB ARG A 79 6.993 -6.910 -9.023 1.00 11.99 C ATOM 1239 CG ARG A 79 5.586 -6.623 -9.523 1.00 12.21 C ATOM 1240 CD ARG A 79 4.531 -7.339 -8.694 1.00 11.82 C ATOM 1241 NE ARG A 79 4.821 -8.765 -8.523 1.00 12.37 N ATOM 1242 CZ ARG A 79 3.969 -9.636 -7.986 1.00 12.82 C ATOM 1243 NH1 ARG A 79 2.724 -9.266 -7.712 1.00 12.79 N ATOM 1244 NH2 ARG A 79 4.342 -10.891 -7.764 1.00 13.45 N ATOM 0 H ARG A 79 6.579 -4.574 -6.909 1.00 10.29 H new ATOM 0 HA ARG A 79 6.457 -6.768 -6.946 1.00 10.67 H new ATOM 0 HB2 ARG A 79 7.707 -6.434 -9.695 1.00 11.99 H new ATOM 0 HB3 ARG A 79 7.172 -7.984 -9.077 1.00 11.99 H new ATOM 0 HG2 ARG A 79 5.403 -5.549 -9.494 1.00 12.21 H new ATOM 0 HG3 ARG A 79 5.501 -6.933 -10.565 1.00 12.21 H new ATOM 0 HD2 ARG A 79 4.461 -6.866 -7.714 1.00 11.82 H new ATOM 0 HD3 ARG A 79 3.559 -7.225 -9.173 1.00 11.82 H new ATOM 0 HE ARG A 79 5.729 -9.111 -8.834 1.00 12.37 H new ATOM 0 HH11 ARG A 79 2.419 -8.314 -7.913 1.00 12.79 H new ATOM 0 HH12 ARG A 79 2.072 -9.934 -7.301 1.00 12.79 H new ATOM 0 HH21 ARG A 79 5.286 -11.193 -8.005 1.00 13.45 H new ATOM 0 HH22 ARG A 79 3.684 -11.553 -7.352 1.00 13.45 H new ATOM 1258 N ARG A 80 8.569 -7.505 -5.843 1.00 9.69 N ATOM 1259 CA ARG A 80 9.746 -8.142 -5.266 1.00 9.70 C ATOM 1260 C ARG A 80 9.409 -8.821 -3.947 1.00 8.81 C ATOM 1261 O ARG A 80 8.961 -8.171 -3.004 1.00 7.78 O ATOM 1262 CB ARG A 80 10.846 -7.103 -5.028 1.00 9.56 C ATOM 1263 CG ARG A 80 12.213 -7.713 -4.764 1.00 9.92 C ATOM 1264 CD ARG A 80 12.772 -8.374 -6.017 1.00 10.39 C ATOM 1265 NE ARG A 80 12.885 -7.426 -7.126 1.00 11.07 N ATOM 1266 CZ ARG A 80 13.761 -6.419 -7.164 1.00 11.53 C ATOM 1267 NH1 ARG A 80 14.699 -6.307 -6.228 1.00 11.38 N ATOM 1268 NH2 ARG A 80 13.711 -5.540 -8.155 1.00 12.29 N ATOM 0 H ARG A 80 7.768 -7.444 -5.215 1.00 9.69 H new ATOM 0 HA ARG A 80 10.096 -8.895 -5.972 1.00 9.70 H new ATOM 0 HB2 ARG A 80 10.911 -6.449 -5.898 1.00 9.56 H new ATOM 0 HB3 ARG A 80 10.566 -6.478 -4.180 1.00 9.56 H new ATOM 0 HG2 ARG A 80 12.899 -6.939 -4.421 1.00 9.92 H new ATOM 0 HG3 ARG A 80 12.137 -8.449 -3.964 1.00 9.92 H new ATOM 0 HD2 ARG A 80 13.753 -8.797 -5.799 1.00 10.39 H new ATOM 0 HD3 ARG A 80 12.126 -9.202 -6.310 1.00 10.39 H new ATOM 0 HE ARG A 80 12.255 -7.542 -7.920 1.00 11.07 H new ATOM 0 HH11 ARG A 80 14.752 -6.993 -5.475 1.00 11.38 H new ATOM 0 HH12 ARG A 80 15.365 -5.535 -6.263 1.00 11.38 H new ATOM 0 HH21 ARG A 80 13.005 -5.634 -8.885 1.00 12.29 H new ATOM 0 HH22 ARG A 80 14.378 -4.769 -8.187 1.00 12.29 H new ATOM 1282 N THR A 81 9.687 -10.112 -3.861 1.00 9.29 N ATOM 1283 CA THR A 81 9.515 -10.834 -2.618 1.00 8.71 C ATOM 1284 C THR A 81 10.850 -10.891 -1.871 1.00 8.67 C ATOM 1285 O THR A 81 11.912 -10.927 -2.495 1.00 9.43 O ATOM 1286 CB THR A 81 8.994 -12.263 -2.892 1.00 9.53 C ATOM 1287 OG1 THR A 81 7.781 -12.200 -3.660 1.00 9.44 O ATOM 1288 CG2 THR A 81 8.732 -13.020 -1.598 1.00 10.34 C ATOM 0 H THR A 81 10.032 -10.677 -4.637 1.00 9.29 H new ATOM 0 HA THR A 81 8.781 -10.314 -2.003 1.00 8.71 H new ATOM 0 HB THR A 81 9.763 -12.796 -3.450 1.00 9.53 H new ATOM 0 HG1 THR A 81 7.456 -13.108 -3.833 1.00 9.44 H new ATOM 0 HG21 THR A 81 8.367 -14.021 -1.829 1.00 10.34 H new ATOM 0 HG22 THR A 81 9.657 -13.095 -1.026 1.00 10.34 H new ATOM 0 HG23 THR A 81 7.984 -12.488 -1.010 1.00 10.34 H new ATOM 1296 N THR A 82 10.803 -10.827 -0.546 1.00 7.87 N ATOM 1297 CA THR A 82 12.008 -10.775 0.265 1.00 7.87 C ATOM 1298 C THR A 82 11.760 -11.338 1.654 1.00 7.43 C ATOM 1299 O THR A 82 10.641 -11.298 2.155 1.00 6.80 O ATOM 1300 CB THR A 82 12.517 -9.332 0.416 1.00 7.49 C ATOM 1301 OG1 THR A 82 11.415 -8.413 0.373 1.00 7.60 O ATOM 1302 CG2 THR A 82 13.528 -8.986 -0.667 1.00 7.78 C ATOM 0 H THR A 82 9.936 -10.810 -0.009 1.00 7.87 H new ATOM 0 HA THR A 82 12.757 -11.377 -0.250 1.00 7.87 H new ATOM 0 HB THR A 82 13.016 -9.250 1.382 1.00 7.49 H new ATOM 0 HG1 THR A 82 11.738 -7.506 0.559 1.00 7.60 H new ATOM 0 HG21 THR A 82 13.868 -7.959 -0.532 1.00 7.78 H new ATOM 0 HG22 THR A 82 14.380 -9.663 -0.599 1.00 7.78 H new ATOM 0 HG23 THR A 82 13.061 -9.088 -1.647 1.00 7.78 H new ATOM 1310 N PHE A 83 12.787 -11.930 2.233 1.00 7.93 N ATOM 1311 CA PHE A 83 12.673 -12.546 3.548 1.00 7.83 C ATOM 1312 C PHE A 83 12.466 -11.496 4.642 1.00 7.12 C ATOM 1313 O PHE A 83 11.757 -11.744 5.616 1.00 6.86 O ATOM 1314 CB PHE A 83 13.917 -13.383 3.861 1.00 8.66 C ATOM 1315 CG PHE A 83 14.037 -14.634 3.035 1.00 9.20 C ATOM 1316 CD1 PHE A 83 14.407 -14.561 1.703 1.00 9.56 C ATOM 1317 CD2 PHE A 83 13.771 -15.881 3.581 1.00 9.56 C ATOM 1318 CE1 PHE A 83 14.514 -15.703 0.934 1.00 10.23 C ATOM 1319 CE2 PHE A 83 13.876 -17.027 2.817 1.00 10.21 C ATOM 1320 CZ PHE A 83 14.270 -16.957 1.524 1.00 10.53 C ATOM 0 H PHE A 83 13.715 -11.999 1.814 1.00 7.93 H new ATOM 0 HA PHE A 83 11.799 -13.197 3.529 1.00 7.83 H new ATOM 0 HB2 PHE A 83 14.804 -12.769 3.703 1.00 8.66 H new ATOM 0 HB3 PHE A 83 13.902 -13.657 4.916 1.00 8.66 H new ATOM 0 HD1 PHE A 83 14.615 -13.598 1.260 1.00 9.56 H new ATOM 0 HD2 PHE A 83 13.478 -15.957 4.618 1.00 9.56 H new ATOM 0 HE1 PHE A 83 14.782 -15.634 -0.110 1.00 10.23 H new ATOM 0 HE2 PHE A 83 13.642 -17.986 3.255 1.00 10.21 H new ATOM 0 HZ PHE A 83 14.397 -17.861 0.947 1.00 10.53 H new ATOM 1330 N GLU A 84 13.142 -10.352 4.513 1.00 7.12 N ATOM 1331 CA GLU A 84 13.086 -9.318 5.551 1.00 6.82 C ATOM 1332 C GLU A 84 13.576 -7.953 5.065 1.00 6.39 C ATOM 1333 O GLU A 84 14.291 -7.254 5.787 1.00 6.58 O ATOM 1334 CB GLU A 84 13.897 -9.765 6.780 1.00 7.49 C ATOM 1335 CG GLU A 84 15.138 -10.595 6.455 1.00 8.08 C ATOM 1336 CD GLU A 84 16.334 -9.772 6.011 1.00 8.96 C ATOM 1337 OE1 GLU A 84 16.253 -9.145 4.931 1.00 9.57 O ATOM 1338 OE2 GLU A 84 17.349 -9.730 6.732 1.00 9.19 O ATOM 0 H GLU A 84 13.728 -10.119 3.711 1.00 7.12 H new ATOM 0 HA GLU A 84 12.037 -9.196 5.820 1.00 6.82 H new ATOM 0 HB2 GLU A 84 14.204 -8.880 7.338 1.00 7.49 H new ATOM 0 HB3 GLU A 84 13.248 -10.346 7.435 1.00 7.49 H new ATOM 0 HG2 GLU A 84 15.416 -11.174 7.336 1.00 8.08 H new ATOM 0 HG3 GLU A 84 14.889 -11.309 5.669 1.00 8.08 H new