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 Set 1.1: A 34 ASN : amide:sc= 0.0898 X(o=-0.031,f=-0.19) USER MOD Set 1.2: A 36 THR OG1 : rot -140:sc= -0.12 USER MOD Single : A 19 LYS NZ :NH3+ -124:sc= 1.14 (180deg=0.372) USER MOD Single : A 20 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00897) USER MOD Single : A 22 GLN : amide:sc= -0.193 X(o=-0.19,f=0.29) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.832 K(o=0.83,f=-11!) USER MOD Single : A 32 HIS : no HD1:sc= 1.09 K(o=1.1,f=-5.8!) USER MOD Single : A 33 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.104) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 HIS : no HE2:sc= -0.987! C(o=-0.99!,f=-4!) USER MOD Single : A 77 ASN : amide:sc= -2.03 X(o=-2,f=-2.3) USER MOD Single : A 78 THR OG1 : rot -32:sc= 0.457 USER MOD Single : A 81 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 THR OG1 : rot 180:sc= -0.151 USER MOD ----------------------------------------------------------------- ATOM 186 N PRO A 14 -10.597 6.476 2.991 1.00 2.96 N ATOM 187 CA PRO A 14 -10.647 6.254 4.441 1.00 3.12 C ATOM 188 C PRO A 14 -10.741 7.555 5.246 1.00 3.16 C ATOM 189 O PRO A 14 -11.773 8.231 5.234 1.00 3.95 O ATOM 190 CB PRO A 14 -9.332 5.513 4.745 1.00 3.21 C ATOM 191 CG PRO A 14 -8.683 5.269 3.420 1.00 3.04 C ATOM 192 CD PRO A 14 -9.229 6.309 2.494 1.00 2.83 C ATOM 0 HA PRO A 14 -11.538 5.695 4.727 1.00 3.12 H new ATOM 0 HB2 PRO A 14 -8.688 6.109 5.391 1.00 3.21 H new ATOM 0 HB3 PRO A 14 -9.524 4.574 5.265 1.00 3.21 H new ATOM 0 HG2 PRO A 14 -7.598 5.346 3.497 1.00 3.04 H new ATOM 0 HG3 PRO A 14 -8.906 4.266 3.055 1.00 3.04 H new ATOM 0 HD2 PRO A 14 -8.661 7.238 2.544 1.00 2.83 H new ATOM 0 HD3 PRO A 14 -9.210 5.980 1.455 1.00 2.83 H new ATOM 200 N ASP A 15 -9.678 7.875 5.976 1.00 2.58 N ATOM 201 CA ASP A 15 -9.658 9.054 6.841 1.00 2.76 C ATOM 202 C ASP A 15 -8.318 9.778 6.704 1.00 2.80 C ATOM 203 O ASP A 15 -7.706 10.192 7.689 1.00 3.20 O ATOM 204 CB ASP A 15 -9.892 8.632 8.298 1.00 2.91 C ATOM 205 CG ASP A 15 -10.199 9.799 9.222 1.00 3.39 C ATOM 206 OD1 ASP A 15 -10.458 10.912 8.708 1.00 3.44 O ATOM 207 OD2 ASP A 15 -10.156 9.626 10.457 1.00 4.04 O ATOM 0 H ASP A 15 -8.814 7.333 5.987 1.00 2.58 H new ATOM 0 HA ASP A 15 -10.454 9.735 6.540 1.00 2.76 H new ATOM 0 HB2 ASP A 15 -10.718 7.922 8.335 1.00 2.91 H new ATOM 0 HB3 ASP A 15 -9.007 8.111 8.664 1.00 2.91 H new ATOM 212 N GLY A 16 -7.839 9.856 5.474 1.00 2.64 N ATOM 213 CA GLY A 16 -6.558 10.476 5.200 1.00 2.83 C ATOM 214 C GLY A 16 -5.968 9.971 3.903 1.00 2.74 C ATOM 215 O GLY A 16 -5.442 10.750 3.106 1.00 2.98 O ATOM 0 H GLY A 16 -8.320 9.497 4.650 1.00 2.64 H new ATOM 0 HA2 GLY A 16 -6.679 11.558 5.150 1.00 2.83 H new ATOM 0 HA3 GLY A 16 -5.869 10.270 6.019 1.00 2.83 H new ATOM 219 N TRP A 17 -5.978 8.652 3.749 1.00 2.43 N ATOM 220 CA TRP A 17 -5.388 8.019 2.576 1.00 2.32 C ATOM 221 C TRP A 17 -6.190 8.328 1.317 1.00 2.41 C ATOM 222 O TRP A 17 -7.416 8.411 1.347 1.00 2.63 O ATOM 223 CB TRP A 17 -5.334 6.497 2.734 1.00 2.37 C ATOM 224 CG TRP A 17 -4.133 5.973 3.457 1.00 2.21 C ATOM 225 CD1 TRP A 17 -4.133 5.189 4.574 1.00 2.46 C ATOM 226 CD2 TRP A 17 -2.757 6.166 3.102 1.00 2.15 C ATOM 227 NE1 TRP A 17 -2.846 4.875 4.928 1.00 2.74 N ATOM 228 CE2 TRP A 17 -1.985 5.470 4.052 1.00 2.55 C ATOM 229 CE3 TRP A 17 -2.100 6.857 2.078 1.00 2.02 C ATOM 230 CZ2 TRP A 17 -0.595 5.443 4.010 1.00 2.86 C ATOM 231 CZ3 TRP A 17 -0.719 6.829 2.041 1.00 2.16 C ATOM 232 CH2 TRP A 17 0.020 6.125 3.004 1.00 2.62 C ATOM 0 H TRP A 17 -6.387 8.002 4.420 1.00 2.43 H new ATOM 0 HA TRP A 17 -4.379 8.421 2.484 1.00 2.32 H new ATOM 0 HB2 TRP A 17 -6.228 6.171 3.265 1.00 2.37 H new ATOM 0 HB3 TRP A 17 -5.368 6.044 1.743 1.00 2.37 H new ATOM 0 HD1 TRP A 17 -5.017 4.864 5.102 1.00 2.46 H new ATOM 0 HE1 TRP A 17 -2.576 4.291 5.719 1.00 2.74 H new ATOM 0 HE3 TRP A 17 -2.661 7.401 1.332 1.00 2.02 H new ATOM 0 HZ2 TRP A 17 -0.024 4.901 4.749 1.00 2.86 H new ATOM 0 HZ3 TRP A 17 -0.199 7.359 1.257 1.00 2.16 H new ATOM 0 HH2 TRP A 17 1.098 6.124 2.946 1.00 2.62 H new ATOM 243 N GLU A 18 -5.482 8.435 0.211 1.00 2.32 N ATOM 244 CA GLU A 18 -6.091 8.671 -1.084 1.00 2.54 C ATOM 245 C GLU A 18 -5.449 7.749 -2.117 1.00 2.34 C ATOM 246 O GLU A 18 -4.418 8.079 -2.701 1.00 2.07 O ATOM 247 CB GLU A 18 -5.914 10.137 -1.492 1.00 2.88 C ATOM 248 CG GLU A 18 -6.615 10.503 -2.790 1.00 3.57 C ATOM 249 CD GLU A 18 -6.224 11.877 -3.294 1.00 4.04 C ATOM 250 OE1 GLU A 18 -6.440 12.864 -2.561 1.00 3.72 O ATOM 251 OE2 GLU A 18 -5.709 11.978 -4.428 1.00 4.87 O ATOM 0 H GLU A 18 -4.465 8.361 0.184 1.00 2.32 H new ATOM 0 HA GLU A 18 -7.159 8.459 -1.028 1.00 2.54 H new ATOM 0 HB2 GLU A 18 -6.293 10.775 -0.693 1.00 2.88 H new ATOM 0 HB3 GLU A 18 -4.850 10.350 -1.592 1.00 2.88 H new ATOM 0 HG2 GLU A 18 -6.376 9.759 -3.550 1.00 3.57 H new ATOM 0 HG3 GLU A 18 -7.694 10.469 -2.639 1.00 3.57 H new ATOM 258 N LYS A 19 -6.001 6.550 -2.260 1.00 2.59 N ATOM 259 CA LYS A 19 -5.431 5.562 -3.166 1.00 2.56 C ATOM 260 C LYS A 19 -6.062 5.645 -4.557 1.00 3.09 C ATOM 261 O LYS A 19 -7.285 5.590 -4.710 1.00 3.59 O ATOM 262 CB LYS A 19 -5.543 4.144 -2.584 1.00 2.67 C ATOM 263 CG LYS A 19 -6.919 3.771 -2.047 1.00 3.13 C ATOM 264 CD LYS A 19 -7.540 2.618 -2.830 1.00 3.46 C ATOM 265 CE LYS A 19 -6.611 1.410 -2.929 1.00 3.61 C ATOM 266 NZ LYS A 19 -6.291 0.809 -1.605 1.00 4.50 N ATOM 0 H LYS A 19 -6.837 6.240 -1.764 1.00 2.59 H new ATOM 0 HA LYS A 19 -4.371 5.792 -3.276 1.00 2.56 H new ATOM 0 HB2 LYS A 19 -5.266 3.428 -3.358 1.00 2.67 H new ATOM 0 HB3 LYS A 19 -4.816 4.040 -1.779 1.00 2.67 H new ATOM 0 HG2 LYS A 19 -6.836 3.494 -0.996 1.00 3.13 H new ATOM 0 HG3 LYS A 19 -7.576 4.639 -2.096 1.00 3.13 H new ATOM 0 HD2 LYS A 19 -8.471 2.317 -2.350 1.00 3.46 H new ATOM 0 HD3 LYS A 19 -7.794 2.960 -3.833 1.00 3.46 H new ATOM 0 HE2 LYS A 19 -7.075 0.654 -3.562 1.00 3.61 H new ATOM 0 HE3 LYS A 19 -5.685 1.711 -3.418 1.00 3.61 H new ATOM 0 HZ1 LYS A 19 -5.259 0.782 -1.476 1.00 4.50 H new ATOM 0 HZ2 LYS A 19 -6.719 1.383 -0.851 1.00 4.50 H new ATOM 0 HZ3 LYS A 19 -6.670 -0.158 -1.562 1.00 4.50 H new ATOM 280 N LYS A 20 -5.213 5.766 -5.570 1.00 3.04 N ATOM 281 CA LYS A 20 -5.663 5.833 -6.956 1.00 3.61 C ATOM 282 C LYS A 20 -4.914 4.815 -7.814 1.00 3.64 C ATOM 283 O LYS A 20 -3.683 4.825 -7.874 1.00 3.30 O ATOM 284 CB LYS A 20 -5.469 7.250 -7.499 1.00 3.82 C ATOM 285 CG LYS A 20 -5.902 7.429 -8.946 1.00 4.51 C ATOM 286 CD LYS A 20 -5.974 8.901 -9.315 1.00 4.87 C ATOM 287 CE LYS A 20 -6.233 9.101 -10.799 1.00 5.62 C ATOM 288 NZ LYS A 20 -5.025 8.825 -11.621 1.00 6.54 N ATOM 0 H LYS A 20 -4.201 5.820 -5.456 1.00 3.04 H new ATOM 0 HA LYS A 20 -6.724 5.588 -6.994 1.00 3.61 H new ATOM 0 HB2 LYS A 20 -6.030 7.946 -6.875 1.00 3.82 H new ATOM 0 HB3 LYS A 20 -4.417 7.520 -7.411 1.00 3.82 H new ATOM 0 HG2 LYS A 20 -5.199 6.919 -9.605 1.00 4.51 H new ATOM 0 HG3 LYS A 20 -6.876 6.964 -9.098 1.00 4.51 H new ATOM 0 HD2 LYS A 20 -6.766 9.381 -8.740 1.00 4.87 H new ATOM 0 HD3 LYS A 20 -5.040 9.390 -9.040 1.00 4.87 H new ATOM 0 HE2 LYS A 20 -7.044 8.446 -11.116 1.00 5.62 H new ATOM 0 HE3 LYS A 20 -6.564 10.125 -10.974 1.00 5.62 H new ATOM 0 HZ1 LYS A 20 -5.227 9.039 -12.618 1.00 6.54 H new ATOM 0 HZ2 LYS A 20 -4.238 9.420 -11.292 1.00 6.54 H new ATOM 0 HZ3 LYS A 20 -4.764 7.823 -11.528 1.00 6.54 H new ATOM 302 N ILE A 21 -5.655 3.912 -8.440 1.00 4.13 N ATOM 303 CA ILE A 21 -5.062 2.859 -9.259 1.00 4.31 C ATOM 304 C ILE A 21 -4.479 3.413 -10.569 1.00 4.63 C ATOM 305 O ILE A 21 -5.128 4.186 -11.273 1.00 5.09 O ATOM 306 CB ILE A 21 -6.101 1.747 -9.567 1.00 4.79 C ATOM 307 CG1 ILE A 21 -5.479 0.639 -10.429 1.00 5.07 C ATOM 308 CG2 ILE A 21 -7.336 2.329 -10.245 1.00 5.31 C ATOM 309 CD1 ILE A 21 -6.418 -0.512 -10.718 1.00 5.07 C ATOM 0 H ILE A 21 -6.674 3.886 -8.397 1.00 4.13 H new ATOM 0 HA ILE A 21 -4.243 2.429 -8.683 1.00 4.31 H new ATOM 0 HB ILE A 21 -6.411 1.306 -8.620 1.00 4.79 H new ATOM 0 HG12 ILE A 21 -5.147 1.070 -11.373 1.00 5.07 H new ATOM 0 HG13 ILE A 21 -4.593 0.254 -9.925 1.00 5.07 H new ATOM 0 HG21 ILE A 21 -8.049 1.530 -10.450 1.00 5.31 H new ATOM 0 HG22 ILE A 21 -7.797 3.067 -9.589 1.00 5.31 H new ATOM 0 HG23 ILE A 21 -7.046 2.806 -11.181 1.00 5.31 H new ATOM 0 HD11 ILE A 21 -5.906 -1.254 -11.331 1.00 5.07 H new ATOM 0 HD12 ILE A 21 -6.731 -0.970 -9.780 1.00 5.07 H new ATOM 0 HD13 ILE A 21 -7.294 -0.142 -11.251 1.00 5.07 H new ATOM 321 N GLN A 22 -3.300 2.922 -10.935 1.00 4.51 N ATOM 322 CA GLN A 22 -2.702 3.226 -12.225 1.00 4.91 C ATOM 323 C GLN A 22 -2.952 2.035 -13.141 1.00 5.34 C ATOM 324 O GLN A 22 -3.087 0.919 -12.647 1.00 5.26 O ATOM 325 CB GLN A 22 -1.201 3.486 -12.078 1.00 4.62 C ATOM 326 CG GLN A 22 -0.642 4.440 -13.119 1.00 4.92 C ATOM 327 CD GLN A 22 -1.203 5.840 -12.977 1.00 5.22 C ATOM 328 OE1 GLN A 22 -1.053 6.478 -11.935 1.00 5.91 O ATOM 329 NE2 GLN A 22 -1.850 6.332 -14.019 1.00 5.09 N ATOM 0 H GLN A 22 -2.737 2.306 -10.348 1.00 4.51 H new ATOM 0 HA GLN A 22 -3.147 4.128 -12.645 1.00 4.91 H new ATOM 0 HB2 GLN A 22 -1.007 3.892 -11.085 1.00 4.62 H new ATOM 0 HB3 GLN A 22 -0.669 2.537 -12.144 1.00 4.62 H new ATOM 0 HG2 GLN A 22 0.444 4.475 -13.030 1.00 4.92 H new ATOM 0 HG3 GLN A 22 -0.868 4.060 -14.115 1.00 4.92 H new ATOM 0 HE21 GLN A 22 -1.954 5.773 -14.866 1.00 5.09 H new ATOM 0 HE22 GLN A 22 -2.246 7.271 -13.977 1.00 5.09 H new ATOM 338 N SER A 23 -3.102 2.279 -14.440 1.00 5.91 N ATOM 339 CA SER A 23 -3.498 1.234 -15.399 1.00 6.43 C ATOM 340 C SER A 23 -2.495 0.073 -15.492 1.00 6.31 C ATOM 341 O SER A 23 -2.818 -0.985 -16.035 1.00 6.66 O ATOM 342 CB SER A 23 -3.711 1.858 -16.777 1.00 6.96 C ATOM 343 OG SER A 23 -4.638 2.931 -16.702 1.00 6.98 O ATOM 0 H SER A 23 -2.956 3.196 -14.862 1.00 5.91 H new ATOM 0 HA SER A 23 -4.428 0.803 -15.029 1.00 6.43 H new ATOM 0 HB2 SER A 23 -2.760 2.218 -17.170 1.00 6.96 H new ATOM 0 HB3 SER A 23 -4.077 1.102 -17.472 1.00 6.96 H new ATOM 0 HG SER A 23 -4.761 3.320 -17.593 1.00 6.98 H new ATOM 349 N ASP A 24 -1.354 0.210 -14.832 1.00 5.90 N ATOM 350 CA ASP A 24 -0.410 -0.899 -14.705 1.00 5.89 C ATOM 351 C ASP A 24 -0.950 -1.886 -13.671 1.00 5.75 C ATOM 352 O ASP A 24 -0.558 -3.048 -13.629 1.00 6.08 O ATOM 353 CB ASP A 24 0.970 -0.375 -14.282 1.00 5.59 C ATOM 354 CG ASP A 24 2.081 -1.402 -14.437 1.00 6.11 C ATOM 355 OD1 ASP A 24 2.035 -2.435 -13.738 1.00 6.35 O ATOM 356 OD2 ASP A 24 2.995 -1.191 -15.260 1.00 6.50 O ATOM 0 H ASP A 24 -1.057 1.073 -14.377 1.00 5.90 H new ATOM 0 HA ASP A 24 -0.299 -1.403 -15.665 1.00 5.89 H new ATOM 0 HB2 ASP A 24 1.214 0.505 -14.877 1.00 5.59 H new ATOM 0 HB3 ASP A 24 0.925 -0.054 -13.241 1.00 5.59 H new ATOM 361 N ASN A 25 -1.816 -1.338 -12.813 1.00 5.39 N ATOM 362 CA ASN A 25 -2.420 -2.012 -11.654 1.00 5.27 C ATOM 363 C ASN A 25 -1.580 -1.735 -10.419 1.00 4.75 C ATOM 364 O ASN A 25 -1.660 -2.448 -9.419 1.00 4.75 O ATOM 365 CB ASN A 25 -2.607 -3.524 -11.842 1.00 5.73 C ATOM 366 CG ASN A 25 -3.660 -3.864 -12.879 1.00 5.79 C ATOM 367 OD1 ASN A 25 -4.780 -3.355 -12.836 1.00 6.10 O ATOM 368 ND2 ASN A 25 -3.319 -4.759 -13.795 1.00 5.88 N ATOM 0 H ASN A 25 -2.130 -0.372 -12.909 1.00 5.39 H new ATOM 0 HA ASN A 25 -3.423 -1.602 -11.538 1.00 5.27 H new ATOM 0 HB2 ASN A 25 -1.657 -3.969 -12.137 1.00 5.73 H new ATOM 0 HB3 ASN A 25 -2.886 -3.972 -10.888 1.00 5.73 H new ATOM 0 HD21 ASN A 25 -3.996 -5.050 -14.500 1.00 5.88 H new ATOM 0 HD22 ASN A 25 -2.380 -5.156 -13.795 1.00 5.88 H new ATOM 375 N ARG A 26 -0.914 -0.587 -10.442 1.00 4.42 N ATOM 376 CA ARG A 26 -0.192 -0.093 -9.276 1.00 3.96 C ATOM 377 C ARG A 26 -1.016 0.975 -8.578 1.00 3.59 C ATOM 378 O ARG A 26 -1.320 2.005 -9.174 1.00 3.63 O ATOM 379 CB ARG A 26 1.155 0.515 -9.684 1.00 3.97 C ATOM 380 CG ARG A 26 2.251 -0.498 -9.982 1.00 4.31 C ATOM 381 CD ARG A 26 3.504 0.206 -10.491 1.00 4.08 C ATOM 382 NE ARG A 26 4.623 -0.709 -10.724 1.00 4.30 N ATOM 383 CZ ARG A 26 5.529 -1.051 -9.806 1.00 4.23 C ATOM 384 NH1 ARG A 26 5.429 -0.603 -8.562 1.00 4.02 N ATOM 385 NH2 ARG A 26 6.535 -1.852 -10.145 1.00 4.81 N ATOM 0 H ARG A 26 -0.859 0.021 -11.259 1.00 4.42 H new ATOM 0 HA ARG A 26 -0.016 -0.934 -8.606 1.00 3.96 H new ATOM 0 HB2 ARG A 26 1.004 1.136 -10.567 1.00 3.97 H new ATOM 0 HB3 ARG A 26 1.497 1.174 -8.886 1.00 3.97 H new ATOM 0 HG2 ARG A 26 2.486 -1.065 -9.081 1.00 4.31 H new ATOM 0 HG3 ARG A 26 1.901 -1.213 -10.726 1.00 4.31 H new ATOM 0 HD2 ARG A 26 3.269 0.727 -11.419 1.00 4.08 H new ATOM 0 HD3 ARG A 26 3.807 0.964 -9.768 1.00 4.08 H new ATOM 0 HE ARG A 26 4.717 -1.114 -11.655 1.00 4.30 H new ATOM 0 HH11 ARG A 26 4.655 0.008 -8.301 1.00 4.02 H new ATOM 0 HH12 ARG A 26 6.126 -0.869 -7.866 1.00 4.02 H new ATOM 0 HH21 ARG A 26 6.610 -2.200 -11.101 1.00 4.81 H new ATOM 0 HH22 ARG A 26 7.232 -2.118 -9.449 1.00 4.81 H new ATOM 399 N VAL A 27 -1.429 0.720 -7.350 1.00 3.34 N ATOM 400 CA VAL A 27 -2.229 1.688 -6.627 1.00 3.01 C ATOM 401 C VAL A 27 -1.341 2.761 -6.019 1.00 2.57 C ATOM 402 O VAL A 27 -0.525 2.473 -5.152 1.00 2.50 O ATOM 403 CB VAL A 27 -3.049 1.014 -5.511 1.00 3.07 C ATOM 404 CG1 VAL A 27 -3.872 2.042 -4.759 1.00 2.85 C ATOM 405 CG2 VAL A 27 -3.945 -0.073 -6.090 1.00 3.60 C ATOM 0 H VAL A 27 -1.226 -0.139 -6.838 1.00 3.34 H new ATOM 0 HA VAL A 27 -2.917 2.143 -7.340 1.00 3.01 H new ATOM 0 HB VAL A 27 -2.358 0.550 -4.808 1.00 3.07 H new ATOM 0 HG11 VAL A 27 -4.444 1.547 -3.975 1.00 2.85 H new ATOM 0 HG12 VAL A 27 -3.209 2.782 -4.312 1.00 2.85 H new ATOM 0 HG13 VAL A 27 -4.555 2.537 -5.449 1.00 2.85 H new ATOM 0 HG21 VAL A 27 -4.517 -0.539 -5.288 1.00 3.60 H new ATOM 0 HG22 VAL A 27 -4.629 0.367 -6.815 1.00 3.60 H new ATOM 0 HG23 VAL A 27 -3.331 -0.827 -6.582 1.00 3.60 H new ATOM 415 N TYR A 28 -1.548 4.010 -6.394 1.00 2.50 N ATOM 416 CA TYR A 28 -0.821 5.071 -5.736 1.00 2.22 C ATOM 417 C TYR A 28 -1.537 5.418 -4.445 1.00 1.94 C ATOM 418 O TYR A 28 -2.756 5.298 -4.356 1.00 2.06 O ATOM 419 CB TYR A 28 -0.713 6.310 -6.632 1.00 2.55 C ATOM 420 CG TYR A 28 0.260 6.160 -7.787 1.00 2.84 C ATOM 421 CD1 TYR A 28 0.149 5.113 -8.695 1.00 3.16 C ATOM 422 CD2 TYR A 28 1.293 7.073 -7.966 1.00 3.17 C ATOM 423 CE1 TYR A 28 1.039 4.979 -9.745 1.00 3.71 C ATOM 424 CE2 TYR A 28 2.185 6.946 -9.013 1.00 3.80 C ATOM 425 CZ TYR A 28 2.054 5.898 -9.899 1.00 4.03 C ATOM 426 OH TYR A 28 2.943 5.767 -10.944 1.00 4.79 O ATOM 0 H TYR A 28 -2.193 4.306 -7.127 1.00 2.50 H new ATOM 0 HA TYR A 28 0.193 4.732 -5.525 1.00 2.22 H new ATOM 0 HB2 TYR A 28 -1.700 6.543 -7.031 1.00 2.55 H new ATOM 0 HB3 TYR A 28 -0.407 7.160 -6.022 1.00 2.55 H new ATOM 0 HD1 TYR A 28 -0.646 4.392 -8.578 1.00 3.16 H new ATOM 0 HD2 TYR A 28 1.400 7.896 -7.275 1.00 3.17 H new ATOM 0 HE1 TYR A 28 0.939 4.159 -10.440 1.00 3.71 H new ATOM 0 HE2 TYR A 28 2.982 7.665 -9.137 1.00 3.80 H new ATOM 0 HH TYR A 28 3.596 6.497 -10.911 1.00 4.79 H new ATOM 436 N PHE A 29 -0.792 5.886 -3.473 1.00 1.79 N ATOM 437 CA PHE A 29 -1.359 6.302 -2.219 1.00 1.73 C ATOM 438 C PHE A 29 -0.875 7.676 -1.829 1.00 1.86 C ATOM 439 O PHE A 29 0.301 8.005 -1.985 1.00 2.06 O ATOM 440 CB PHE A 29 -1.123 5.286 -1.092 1.00 1.99 C ATOM 441 CG PHE A 29 0.239 4.650 -0.966 1.00 2.13 C ATOM 442 CD1 PHE A 29 0.871 4.155 -2.091 1.00 2.08 C ATOM 443 CD2 PHE A 29 0.919 4.622 0.233 1.00 2.60 C ATOM 444 CE1 PHE A 29 2.145 3.636 -2.023 1.00 2.45 C ATOM 445 CE2 PHE A 29 2.185 4.087 0.314 1.00 3.04 C ATOM 446 CZ PHE A 29 2.680 3.368 -0.652 1.00 3.07 C ATOM 0 H PHE A 29 0.221 5.988 -3.531 1.00 1.79 H new ATOM 0 HA PHE A 29 -2.438 6.351 -2.368 1.00 1.73 H new ATOM 0 HB2 PHE A 29 -1.345 5.782 -0.147 1.00 1.99 H new ATOM 0 HB3 PHE A 29 -1.853 4.485 -1.211 1.00 1.99 H new ATOM 0 HD1 PHE A 29 0.357 4.176 -3.040 1.00 2.08 H new ATOM 0 HD2 PHE A 29 0.453 5.025 1.120 1.00 2.60 H new ATOM 0 HE1 PHE A 29 2.726 3.434 -2.911 1.00 2.45 H new ATOM 0 HE2 PHE A 29 2.780 4.267 1.197 1.00 3.04 H new ATOM 0 HZ PHE A 29 3.436 2.618 -0.473 1.00 3.07 H new ATOM 456 N VAL A 30 -1.791 8.467 -1.315 1.00 1.99 N ATOM 457 CA VAL A 30 -1.479 9.804 -0.870 1.00 2.34 C ATOM 458 C VAL A 30 -2.036 10.009 0.526 1.00 2.41 C ATOM 459 O VAL A 30 -3.247 9.989 0.727 1.00 2.51 O ATOM 460 CB VAL A 30 -2.063 10.884 -1.810 1.00 2.69 C ATOM 461 CG1 VAL A 30 -1.569 12.263 -1.404 1.00 3.20 C ATOM 462 CG2 VAL A 30 -1.716 10.597 -3.264 1.00 2.66 C ATOM 0 H VAL A 30 -2.768 8.202 -1.195 1.00 1.99 H new ATOM 0 HA VAL A 30 -0.394 9.909 -0.875 1.00 2.34 H new ATOM 0 HB VAL A 30 -3.149 10.860 -1.716 1.00 2.69 H new ATOM 0 HG11 VAL A 30 -1.989 13.012 -2.075 1.00 3.20 H new ATOM 0 HG12 VAL A 30 -1.882 12.475 -0.382 1.00 3.20 H new ATOM 0 HG13 VAL A 30 -0.481 12.292 -1.463 1.00 3.20 H new ATOM 0 HG21 VAL A 30 -2.141 11.374 -3.900 1.00 2.66 H new ATOM 0 HG22 VAL A 30 -0.633 10.582 -3.383 1.00 2.66 H new ATOM 0 HG23 VAL A 30 -2.126 9.629 -3.552 1.00 2.66 H new ATOM 472 N ASN A 31 -1.159 10.296 1.463 1.00 2.50 N ATOM 473 CA ASN A 31 -1.583 10.648 2.803 1.00 2.69 C ATOM 474 C ASN A 31 -1.659 12.163 2.877 1.00 3.18 C ATOM 475 O ASN A 31 -0.759 12.843 2.391 1.00 3.52 O ATOM 476 CB ASN A 31 -0.598 10.102 3.843 1.00 2.82 C ATOM 477 CG ASN A 31 -1.123 10.207 5.263 1.00 3.09 C ATOM 478 OD1 ASN A 31 -1.558 11.269 5.698 1.00 3.51 O ATOM 479 ND2 ASN A 31 -1.072 9.112 6.001 1.00 3.11 N ATOM 0 H ASN A 31 -0.149 10.293 1.323 1.00 2.50 H new ATOM 0 HA ASN A 31 -2.557 10.210 3.021 1.00 2.69 H new ATOM 0 HB2 ASN A 31 -0.380 9.058 3.617 1.00 2.82 H new ATOM 0 HB3 ASN A 31 0.343 10.647 3.767 1.00 2.82 H new ATOM 0 HD21 ASN A 31 -1.401 9.132 6.966 1.00 3.11 H new ATOM 0 HD22 ASN A 31 -0.704 8.247 5.605 1.00 3.11 H new ATOM 486 N HIS A 32 -2.740 12.698 3.415 1.00 3.31 N ATOM 487 CA HIS A 32 -2.909 14.147 3.465 1.00 3.83 C ATOM 488 C HIS A 32 -2.664 14.682 4.870 1.00 4.20 C ATOM 489 O HIS A 32 -2.266 15.833 5.044 1.00 4.69 O ATOM 490 CB HIS A 32 -4.299 14.548 2.971 1.00 3.95 C ATOM 491 CG HIS A 32 -4.504 14.286 1.512 1.00 3.74 C ATOM 492 ND1 HIS A 32 -3.760 14.895 0.522 1.00 4.36 N ATOM 493 CD2 HIS A 32 -5.361 13.457 0.874 1.00 3.38 C ATOM 494 CE1 HIS A 32 -4.154 14.454 -0.655 1.00 4.42 C ATOM 495 NE2 HIS A 32 -5.122 13.581 -0.470 1.00 3.76 N ATOM 0 H HIS A 32 -3.508 12.163 3.820 1.00 3.31 H new ATOM 0 HA HIS A 32 -2.167 14.592 2.802 1.00 3.83 H new ATOM 0 HB2 HIS A 32 -5.051 14.003 3.541 1.00 3.95 H new ATOM 0 HB3 HIS A 32 -4.456 15.608 3.169 1.00 3.95 H new ATOM 0 HD2 HIS A 32 -6.097 12.816 1.337 1.00 3.38 H new ATOM 0 HE1 HIS A 32 -3.751 14.757 -1.610 1.00 4.42 H new ATOM 0 HE2 HIS A 32 -5.615 13.078 -1.208 1.00 3.76 H new ATOM 504 N LYS A 33 -2.792 13.803 5.856 1.00 4.07 N ATOM 505 CA LYS A 33 -2.486 14.146 7.242 1.00 4.49 C ATOM 506 C LYS A 33 -0.982 14.284 7.422 1.00 4.79 C ATOM 507 O LYS A 33 -0.502 15.130 8.173 1.00 5.24 O ATOM 508 CB LYS A 33 -3.018 13.066 8.185 1.00 4.49 C ATOM 509 CG LYS A 33 -4.527 12.903 8.145 1.00 5.01 C ATOM 510 CD LYS A 33 -4.975 11.668 8.914 1.00 4.92 C ATOM 511 CE LYS A 33 -4.519 11.700 10.368 1.00 5.03 C ATOM 512 NZ LYS A 33 -5.031 12.895 11.088 1.00 5.02 N ATOM 0 H LYS A 33 -3.107 12.842 5.722 1.00 4.07 H new ATOM 0 HA LYS A 33 -2.967 15.094 7.481 1.00 4.49 H new ATOM 0 HB2 LYS A 33 -2.553 12.114 7.930 1.00 4.49 H new ATOM 0 HB3 LYS A 33 -2.715 13.306 9.204 1.00 4.49 H new ATOM 0 HG2 LYS A 33 -5.001 13.788 8.568 1.00 5.01 H new ATOM 0 HG3 LYS A 33 -4.859 12.828 7.109 1.00 5.01 H new ATOM 0 HD2 LYS A 33 -6.062 11.593 8.877 1.00 4.92 H new ATOM 0 HD3 LYS A 33 -4.578 10.776 8.430 1.00 4.92 H new ATOM 0 HE2 LYS A 33 -4.861 10.798 10.875 1.00 5.03 H new ATOM 0 HE3 LYS A 33 -3.430 11.693 10.406 1.00 5.03 H new ATOM 0 HZ1 LYS A 33 -4.798 12.818 12.099 1.00 5.02 H new ATOM 0 HZ2 LYS A 33 -4.591 13.752 10.696 1.00 5.02 H new ATOM 0 HZ3 LYS A 33 -6.063 12.953 10.974 1.00 5.02 H new ATOM 526 N ASN A 34 -0.257 13.386 6.777 1.00 4.61 N ATOM 527 CA ASN A 34 1.191 13.309 6.913 1.00 4.97 C ATOM 528 C ASN A 34 1.866 13.832 5.648 1.00 4.94 C ATOM 529 O ASN A 34 3.056 14.146 5.653 1.00 5.32 O ATOM 530 CB ASN A 34 1.597 11.853 7.171 1.00 5.05 C ATOM 531 CG ASN A 34 3.091 11.653 7.332 1.00 5.12 C ATOM 532 OD1 ASN A 34 3.704 12.144 8.280 1.00 5.60 O ATOM 533 ND2 ASN A 34 3.690 10.936 6.395 1.00 4.96 N ATOM 0 H ASN A 34 -0.653 12.690 6.145 1.00 4.61 H new ATOM 0 HA ASN A 34 1.511 13.926 7.753 1.00 4.97 H new ATOM 0 HB2 ASN A 34 1.094 11.499 8.071 1.00 5.05 H new ATOM 0 HB3 ASN A 34 1.244 11.236 6.345 1.00 5.05 H new ATOM 0 HD21 ASN A 34 4.696 10.773 6.442 1.00 4.96 H new ATOM 0 HD22 ASN A 34 3.146 10.546 5.625 1.00 4.96 H new ATOM 540 N ARG A 35 1.064 13.988 4.593 1.00 4.55 N ATOM 541 CA ARG A 35 1.528 14.500 3.301 1.00 4.59 C ATOM 542 C ARG A 35 2.586 13.578 2.699 1.00 4.46 C ATOM 543 O ARG A 35 3.777 13.686 2.990 1.00 4.88 O ATOM 544 CB ARG A 35 2.062 15.928 3.447 1.00 5.21 C ATOM 545 CG ARG A 35 2.308 16.633 2.123 1.00 5.62 C ATOM 546 CD ARG A 35 2.456 18.134 2.320 1.00 5.89 C ATOM 547 NE ARG A 35 1.275 18.721 2.962 1.00 6.10 N ATOM 548 CZ ARG A 35 0.064 18.788 2.399 1.00 6.21 C ATOM 549 NH1 ARG A 35 -0.110 18.453 1.122 1.00 6.16 N ATOM 550 NH2 ARG A 35 -0.966 19.233 3.104 1.00 6.62 N ATOM 0 H ARG A 35 0.070 13.762 4.610 1.00 4.55 H new ATOM 0 HA ARG A 35 0.679 14.524 2.618 1.00 4.59 H new ATOM 0 HB2 ARG A 35 1.352 16.513 4.032 1.00 5.21 H new ATOM 0 HB3 ARG A 35 2.994 15.901 4.011 1.00 5.21 H new ATOM 0 HG2 ARG A 35 3.209 16.234 1.657 1.00 5.62 H new ATOM 0 HG3 ARG A 35 1.481 16.432 1.442 1.00 5.62 H new ATOM 0 HD2 ARG A 35 3.338 18.335 2.929 1.00 5.89 H new ATOM 0 HD3 ARG A 35 2.620 18.612 1.354 1.00 5.89 H new ATOM 0 HE ARG A 35 1.385 19.104 3.901 1.00 6.10 H new ATOM 0 HH11 ARG A 35 0.685 18.142 0.564 1.00 6.16 H new ATOM 0 HH12 ARG A 35 -1.038 18.508 0.702 1.00 6.16 H new ATOM 0 HH21 ARG A 35 -0.834 19.523 4.073 1.00 6.62 H new ATOM 0 HH22 ARG A 35 -1.891 19.285 2.678 1.00 6.62 H new ATOM 564 N THR A 36 2.124 12.638 1.894 1.00 3.91 N ATOM 565 CA THR A 36 2.990 11.642 1.272 1.00 3.75 C ATOM 566 C THR A 36 2.324 11.103 0.011 1.00 3.20 C ATOM 567 O THR A 36 1.148 10.752 0.048 1.00 2.85 O ATOM 568 CB THR A 36 3.260 10.461 2.233 1.00 3.85 C ATOM 569 OG1 THR A 36 3.586 10.951 3.541 1.00 4.03 O ATOM 570 CG2 THR A 36 4.398 9.590 1.724 1.00 4.12 C ATOM 0 H THR A 36 1.138 12.540 1.651 1.00 3.91 H new ATOM 0 HA THR A 36 3.937 12.123 1.028 1.00 3.75 H new ATOM 0 HB THR A 36 2.353 9.858 2.283 1.00 3.85 H new ATOM 0 HG1 THR A 36 4.307 10.408 3.923 1.00 4.03 H new ATOM 0 HG21 THR A 36 4.566 8.768 2.419 1.00 4.12 H new ATOM 0 HG22 THR A 36 4.139 9.189 0.744 1.00 4.12 H new ATOM 0 HG23 THR A 36 5.306 10.188 1.643 1.00 4.12 H new ATOM 578 N THR A 37 3.095 10.915 -1.054 1.00 3.20 N ATOM 579 CA THR A 37 2.580 10.253 -2.247 1.00 2.81 C ATOM 580 C THR A 37 3.460 9.047 -2.581 1.00 2.67 C ATOM 581 O THR A 37 4.664 9.078 -2.327 1.00 2.94 O ATOM 582 CB THR A 37 2.556 11.224 -3.445 1.00 3.04 C ATOM 583 OG1 THR A 37 1.915 12.451 -3.065 1.00 3.00 O ATOM 584 CG2 THR A 37 1.820 10.618 -4.630 1.00 3.63 C ATOM 0 H THR A 37 4.070 11.208 -1.116 1.00 3.20 H new ATOM 0 HA THR A 37 1.560 9.923 -2.049 1.00 2.81 H new ATOM 0 HB THR A 37 3.587 11.419 -3.741 1.00 3.04 H new ATOM 0 HG1 THR A 37 1.904 13.065 -3.829 1.00 3.00 H new ATOM 0 HG21 THR A 37 1.820 11.326 -5.459 1.00 3.63 H new ATOM 0 HG22 THR A 37 2.320 9.699 -4.938 1.00 3.63 H new ATOM 0 HG23 THR A 37 0.792 10.394 -4.344 1.00 3.63 H new ATOM 592 N GLN A 38 2.867 7.976 -3.102 1.00 2.38 N ATOM 593 CA GLN A 38 3.631 6.761 -3.373 1.00 2.46 C ATOM 594 C GLN A 38 2.874 5.798 -4.284 1.00 2.29 C ATOM 595 O GLN A 38 1.674 5.669 -4.169 1.00 2.10 O ATOM 596 CB GLN A 38 3.937 6.066 -2.045 1.00 2.65 C ATOM 597 CG GLN A 38 5.398 6.141 -1.624 1.00 3.07 C ATOM 598 CD GLN A 38 5.615 5.688 -0.195 1.00 3.33 C ATOM 599 OE1 GLN A 38 5.221 6.366 0.755 1.00 3.86 O ATOM 600 NE2 GLN A 38 6.214 4.521 -0.029 1.00 3.46 N ATOM 0 H GLN A 38 1.877 7.923 -3.342 1.00 2.38 H new ATOM 0 HA GLN A 38 4.550 7.045 -3.886 1.00 2.46 H new ATOM 0 HB2 GLN A 38 3.322 6.513 -1.264 1.00 2.65 H new ATOM 0 HB3 GLN A 38 3.645 5.018 -2.120 1.00 2.65 H new ATOM 0 HG2 GLN A 38 5.997 5.523 -2.292 1.00 3.07 H new ATOM 0 HG3 GLN A 38 5.752 7.166 -1.734 1.00 3.07 H new ATOM 0 HE21 GLN A 38 6.526 3.988 -0.841 1.00 3.46 H new ATOM 0 HE22 GLN A 38 6.364 4.154 0.911 1.00 3.46 H new ATOM 609 N TRP A 39 3.589 5.066 -5.127 1.00 2.49 N ATOM 610 CA TRP A 39 2.982 3.954 -5.857 1.00 2.56 C ATOM 611 C TRP A 39 3.211 2.656 -5.078 1.00 2.79 C ATOM 612 O TRP A 39 4.331 2.428 -4.616 1.00 3.11 O ATOM 613 CB TRP A 39 3.522 3.858 -7.298 1.00 2.89 C ATOM 614 CG TRP A 39 5.010 3.691 -7.420 1.00 3.16 C ATOM 615 CD1 TRP A 39 5.740 2.570 -7.148 1.00 3.81 C ATOM 616 CD2 TRP A 39 5.947 4.678 -7.864 1.00 3.25 C ATOM 617 NE1 TRP A 39 7.071 2.802 -7.384 1.00 4.19 N ATOM 618 CE2 TRP A 39 7.225 4.088 -7.824 1.00 3.84 C ATOM 619 CE3 TRP A 39 5.831 6.006 -8.288 1.00 3.30 C ATOM 620 CZ2 TRP A 39 8.375 4.779 -8.192 1.00 4.26 C ATOM 621 CZ3 TRP A 39 6.976 6.691 -8.650 1.00 3.84 C ATOM 622 CH2 TRP A 39 8.234 6.076 -8.602 1.00 4.21 C ATOM 0 H TRP A 39 4.579 5.217 -5.323 1.00 2.49 H new ATOM 0 HA TRP A 39 1.910 4.129 -5.943 1.00 2.56 H new ATOM 0 HB2 TRP A 39 3.037 3.017 -7.794 1.00 2.89 H new ATOM 0 HB3 TRP A 39 3.229 4.758 -7.838 1.00 2.89 H new ATOM 0 HD1 TRP A 39 5.329 1.635 -6.797 1.00 3.81 H new ATOM 0 HE1 TRP A 39 7.823 2.126 -7.253 1.00 4.19 H new ATOM 0 HE3 TRP A 39 4.865 6.487 -8.332 1.00 3.30 H new ATOM 0 HZ2 TRP A 39 9.346 4.307 -8.155 1.00 4.26 H new ATOM 0 HZ3 TRP A 39 6.899 7.718 -8.975 1.00 3.84 H new ATOM 0 HH2 TRP A 39 9.109 6.637 -8.894 1.00 4.21 H new ATOM 633 N GLU A 40 2.158 1.824 -4.933 1.00 2.82 N ATOM 634 CA GLU A 40 2.222 0.535 -4.209 1.00 3.21 C ATOM 635 C GLU A 40 0.809 0.151 -3.733 1.00 3.15 C ATOM 636 O GLU A 40 -0.069 -0.137 -4.561 1.00 3.33 O ATOM 637 CB GLU A 40 3.184 0.598 -3.010 1.00 3.55 C ATOM 638 CG GLU A 40 3.585 -0.748 -2.434 1.00 4.37 C ATOM 639 CD GLU A 40 4.824 -0.639 -1.568 1.00 4.74 C ATOM 640 OE1 GLU A 40 4.867 0.253 -0.694 1.00 5.22 O ATOM 641 OE2 GLU A 40 5.775 -1.424 -1.776 1.00 4.86 O ATOM 0 H GLU A 40 1.235 2.028 -5.316 1.00 2.82 H new ATOM 0 HA GLU A 40 2.605 -0.222 -4.893 1.00 3.21 H new ATOM 0 HB2 GLU A 40 4.086 1.128 -3.315 1.00 3.55 H new ATOM 0 HB3 GLU A 40 2.718 1.189 -2.221 1.00 3.55 H new ATOM 0 HG2 GLU A 40 2.762 -1.151 -1.843 1.00 4.37 H new ATOM 0 HG3 GLU A 40 3.769 -1.451 -3.246 1.00 4.37 H new ATOM 648 N ASP A 41 0.596 0.330 -2.419 1.00 3.06 N ATOM 649 CA ASP A 41 -0.702 0.217 -1.744 1.00 3.14 C ATOM 650 C ASP A 41 -0.460 -0.038 -0.262 1.00 3.37 C ATOM 651 O ASP A 41 0.107 -1.063 0.101 1.00 3.87 O ATOM 652 CB ASP A 41 -1.568 -0.907 -2.316 1.00 3.72 C ATOM 653 CG ASP A 41 -2.900 -1.041 -1.595 1.00 4.51 C ATOM 654 OD1 ASP A 41 -3.664 -0.054 -1.568 1.00 4.85 O ATOM 655 OD2 ASP A 41 -3.193 -2.132 -1.054 1.00 4.99 O ATOM 0 H ASP A 41 1.352 0.566 -1.777 1.00 3.06 H new ATOM 0 HA ASP A 41 -1.242 1.151 -1.901 1.00 3.14 H new ATOM 0 HB2 ASP A 41 -1.749 -0.719 -3.374 1.00 3.72 H new ATOM 0 HB3 ASP A 41 -1.025 -1.850 -2.248 1.00 3.72 H new ATOM 930 N GLY A 60 1.183 -3.330 2.050 1.00 3.16 N ATOM 931 CA GLY A 60 0.545 -3.962 0.905 1.00 3.32 C ATOM 932 C GLY A 60 1.344 -5.127 0.360 1.00 3.18 C ATOM 933 O GLY A 60 1.192 -5.514 -0.802 1.00 4.03 O ATOM 0 HA2 GLY A 60 -0.447 -4.310 1.193 1.00 3.32 H new ATOM 0 HA3 GLY A 60 0.406 -3.222 0.117 1.00 3.32 H new ATOM 937 N TRP A 61 2.136 -5.731 1.225 1.00 2.47 N ATOM 938 CA TRP A 61 2.925 -6.901 0.862 1.00 2.71 C ATOM 939 C TRP A 61 2.396 -8.141 1.553 1.00 3.28 C ATOM 940 O TRP A 61 1.669 -8.041 2.542 1.00 3.41 O ATOM 941 CB TRP A 61 4.392 -6.705 1.226 1.00 2.23 C ATOM 942 CG TRP A 61 5.122 -5.788 0.300 1.00 2.41 C ATOM 943 CD1 TRP A 61 4.822 -4.489 0.020 1.00 2.88 C ATOM 944 CD2 TRP A 61 6.264 -6.117 -0.487 1.00 3.08 C ATOM 945 NE1 TRP A 61 5.736 -3.979 -0.871 1.00 3.83 N ATOM 946 CE2 TRP A 61 6.631 -4.964 -1.199 1.00 3.89 C ATOM 947 CE3 TRP A 61 7.022 -7.279 -0.646 1.00 3.50 C ATOM 948 CZ2 TRP A 61 7.725 -4.940 -2.062 1.00 4.89 C ATOM 949 CZ3 TRP A 61 8.103 -7.259 -1.504 1.00 4.40 C ATOM 950 CH2 TRP A 61 8.450 -6.096 -2.202 1.00 5.02 C ATOM 0 H TRP A 61 2.253 -5.430 2.193 1.00 2.47 H new ATOM 0 HA TRP A 61 2.843 -7.030 -0.217 1.00 2.71 H new ATOM 0 HB2 TRP A 61 4.456 -6.310 2.240 1.00 2.23 H new ATOM 0 HB3 TRP A 61 4.889 -7.675 1.230 1.00 2.23 H new ATOM 0 HD1 TRP A 61 3.990 -3.941 0.436 1.00 2.88 H new ATOM 0 HE1 TRP A 61 5.747 -3.024 -1.229 1.00 3.83 H new ATOM 0 HE3 TRP A 61 6.766 -8.179 -0.106 1.00 3.50 H new ATOM 0 HZ2 TRP A 61 7.992 -4.043 -2.601 1.00 4.89 H new ATOM 0 HZ3 TRP A 61 8.691 -8.155 -1.639 1.00 4.40 H new ATOM 0 HH2 TRP A 61 9.304 -6.109 -2.863 1.00 5.02 H new ATOM 961 N GLU A 62 2.699 -9.301 0.994 1.00 4.13 N ATOM 962 CA GLU A 62 2.190 -10.559 1.510 1.00 5.13 C ATOM 963 C GLU A 62 3.338 -11.526 1.754 1.00 5.51 C ATOM 964 O GLU A 62 4.306 -11.537 1.000 1.00 5.47 O ATOM 965 CB GLU A 62 1.231 -11.180 0.491 1.00 6.22 C ATOM 966 CG GLU A 62 0.062 -10.280 0.126 1.00 6.87 C ATOM 967 CD GLU A 62 -0.890 -10.059 1.282 1.00 7.77 C ATOM 968 OE1 GLU A 62 -0.837 -10.818 2.268 1.00 8.64 O ATOM 969 OE2 GLU A 62 -1.718 -9.132 1.198 1.00 7.78 O ATOM 0 H GLU A 62 3.300 -9.396 0.176 1.00 4.13 H new ATOM 0 HA GLU A 62 1.668 -10.368 2.448 1.00 5.13 H new ATOM 0 HB2 GLU A 62 1.786 -11.425 -0.415 1.00 6.22 H new ATOM 0 HB3 GLU A 62 0.845 -12.117 0.892 1.00 6.22 H new ATOM 0 HG2 GLU A 62 0.443 -9.317 -0.214 1.00 6.87 H new ATOM 0 HG3 GLU A 62 -0.483 -10.720 -0.709 1.00 6.87 H new ATOM 976 N ILE A 63 3.184 -12.405 2.730 1.00 6.21 N ATOM 977 CA ILE A 63 4.162 -13.462 2.932 1.00 6.86 C ATOM 978 C ILE A 63 3.787 -14.675 2.091 1.00 8.06 C ATOM 979 O ILE A 63 2.692 -15.223 2.220 1.00 8.83 O ATOM 980 CB ILE A 63 4.313 -13.870 4.417 1.00 7.28 C ATOM 981 CG1 ILE A 63 2.955 -14.231 5.032 1.00 8.01 C ATOM 982 CG2 ILE A 63 4.979 -12.748 5.205 1.00 6.40 C ATOM 983 CD1 ILE A 63 3.045 -14.750 6.453 1.00 8.75 C ATOM 0 H ILE A 63 2.403 -12.410 3.386 1.00 6.21 H new ATOM 0 HA ILE A 63 5.129 -13.070 2.616 1.00 6.86 H new ATOM 0 HB ILE A 63 4.946 -14.756 4.465 1.00 7.28 H new ATOM 0 HG12 ILE A 63 2.314 -13.349 5.017 1.00 8.01 H new ATOM 0 HG13 ILE A 63 2.474 -14.985 4.409 1.00 8.01 H new ATOM 0 HG21 ILE A 63 5.080 -13.046 6.248 1.00 6.40 H new ATOM 0 HG22 ILE A 63 5.966 -12.547 4.788 1.00 6.40 H new ATOM 0 HG23 ILE A 63 4.368 -11.847 5.143 1.00 6.40 H new ATOM 0 HD11 ILE A 63 2.045 -14.984 6.819 1.00 8.75 H new ATOM 0 HD12 ILE A 63 3.658 -15.651 6.473 1.00 8.75 H new ATOM 0 HD13 ILE A 63 3.496 -13.989 7.090 1.00 8.75 H new ATOM 995 N ARG A 64 4.684 -15.085 1.216 1.00 8.35 N ATOM 996 CA ARG A 64 4.440 -16.236 0.365 1.00 9.58 C ATOM 997 C ARG A 64 5.581 -17.222 0.512 1.00 10.31 C ATOM 998 O ARG A 64 6.731 -16.869 0.266 1.00 10.04 O ATOM 999 CB ARG A 64 4.323 -15.800 -1.094 1.00 9.70 C ATOM 1000 CG ARG A 64 3.967 -16.930 -2.046 1.00 11.04 C ATOM 1001 CD ARG A 64 2.595 -17.506 -1.736 1.00 11.57 C ATOM 1002 NE ARG A 64 2.246 -18.613 -2.625 1.00 12.22 N ATOM 1003 CZ ARG A 64 1.086 -19.274 -2.574 1.00 12.91 C ATOM 1004 NH1 ARG A 64 0.167 -18.945 -1.672 1.00 13.11 N ATOM 1005 NH2 ARG A 64 0.845 -20.265 -3.423 1.00 13.54 N ATOM 0 H ARG A 64 5.590 -14.638 1.075 1.00 8.35 H new ATOM 0 HA ARG A 64 3.505 -16.709 0.666 1.00 9.58 H new ATOM 0 HB2 ARG A 64 3.565 -15.021 -1.171 1.00 9.70 H new ATOM 0 HB3 ARG A 64 5.268 -15.357 -1.408 1.00 9.70 H new ATOM 0 HG2 ARG A 64 3.985 -16.563 -3.072 1.00 11.04 H new ATOM 0 HG3 ARG A 64 4.718 -17.717 -1.976 1.00 11.04 H new ATOM 0 HD2 ARG A 64 2.573 -17.852 -0.703 1.00 11.57 H new ATOM 0 HD3 ARG A 64 1.845 -16.720 -1.825 1.00 11.57 H new ATOM 0 HE ARG A 64 2.929 -18.898 -3.327 1.00 12.22 H new ATOM 0 HH11 ARG A 64 0.346 -18.185 -1.015 1.00 13.11 H new ATOM 0 HH12 ARG A 64 -0.717 -19.452 -1.636 1.00 13.11 H new ATOM 0 HH21 ARG A 64 1.546 -20.524 -4.117 1.00 13.54 H new ATOM 0 HH22 ARG A 64 -0.042 -20.768 -3.382 1.00 13.54 H new ATOM 1019 N TYR A 65 5.276 -18.470 0.814 1.00 11.33 N ATOM 1020 CA TYR A 65 6.311 -19.483 0.900 1.00 12.16 C ATOM 1021 C TYR A 65 6.791 -19.866 -0.488 1.00 13.00 C ATOM 1022 O TYR A 65 6.024 -20.414 -1.278 1.00 13.74 O ATOM 1023 CB TYR A 65 5.790 -20.727 1.626 1.00 13.01 C ATOM 1024 CG TYR A 65 5.597 -20.540 3.117 1.00 13.25 C ATOM 1025 CD1 TYR A 65 4.781 -19.534 3.621 1.00 12.98 C ATOM 1026 CD2 TYR A 65 6.237 -21.375 4.023 1.00 13.90 C ATOM 1027 CE1 TYR A 65 4.612 -19.367 4.984 1.00 13.34 C ATOM 1028 CE2 TYR A 65 6.073 -21.214 5.384 1.00 14.26 C ATOM 1029 CZ TYR A 65 5.260 -20.211 5.861 1.00 13.97 C ATOM 1030 OH TYR A 65 5.097 -20.053 7.218 1.00 14.44 O ATOM 0 H TYR A 65 4.331 -18.804 1.002 1.00 11.33 H new ATOM 0 HA TYR A 65 7.145 -19.068 1.466 1.00 12.16 H new ATOM 0 HB2 TYR A 65 4.839 -21.022 1.182 1.00 13.01 H new ATOM 0 HB3 TYR A 65 6.487 -21.549 1.461 1.00 13.01 H new ATOM 0 HD1 TYR A 65 4.270 -18.872 2.937 1.00 12.98 H new ATOM 0 HD2 TYR A 65 6.875 -22.165 3.656 1.00 13.90 H new ATOM 0 HE1 TYR A 65 3.976 -18.579 5.359 1.00 13.34 H new ATOM 0 HE2 TYR A 65 6.581 -21.873 6.073 1.00 14.26 H new ATOM 0 HH TYR A 65 5.623 -20.731 7.692 1.00 14.44 H new ATOM 1040 N THR A 66 8.056 -19.573 -0.794 1.00 13.03 N ATOM 1041 CA THR A 66 8.633 -19.950 -2.077 1.00 13.96 C ATOM 1042 C THR A 66 8.561 -21.466 -2.227 1.00 14.98 C ATOM 1043 O THR A 66 8.294 -22.156 -1.243 1.00 14.85 O ATOM 1044 CB THR A 66 10.099 -19.474 -2.198 1.00 13.59 C ATOM 1045 OG1 THR A 66 10.552 -19.593 -3.550 1.00 13.39 O ATOM 1046 CG2 THR A 66 11.015 -20.284 -1.293 1.00 13.76 C ATOM 0 H THR A 66 8.695 -19.078 -0.171 1.00 13.03 H new ATOM 0 HA THR A 66 8.063 -19.468 -2.872 1.00 13.96 H new ATOM 0 HB THR A 66 10.132 -18.429 -1.890 1.00 13.59 H new ATOM 0 HG1 THR A 66 11.481 -19.287 -3.612 1.00 13.39 H new ATOM 0 HG21 THR A 66 12.039 -19.927 -1.399 1.00 13.76 H new ATOM 0 HG22 THR A 66 10.696 -20.170 -0.257 1.00 13.76 H new ATOM 0 HG23 THR A 66 10.966 -21.336 -1.574 1.00 13.76 H new ATOM 1054 N ALA A 67 8.758 -21.976 -3.443 1.00 16.10 N ATOM 1055 CA ALA A 67 8.595 -23.410 -3.726 1.00 17.22 C ATOM 1056 C ALA A 67 9.671 -24.288 -3.080 1.00 17.28 C ATOM 1057 O ALA A 67 9.825 -25.455 -3.436 1.00 18.01 O ATOM 1058 CB ALA A 67 8.538 -23.649 -5.226 1.00 18.28 C ATOM 0 H ALA A 67 9.032 -21.419 -4.253 1.00 16.10 H new ATOM 0 HA ALA A 67 7.650 -23.708 -3.272 1.00 17.22 H new ATOM 0 HB1 ALA A 67 8.417 -24.715 -5.420 1.00 18.28 H new ATOM 0 HB2 ALA A 67 7.694 -23.105 -5.649 1.00 18.28 H new ATOM 0 HB3 ALA A 67 9.462 -23.299 -5.686 1.00 18.28 H new ATOM 1064 N ALA A 68 10.148 -23.824 -1.951 1.00 16.59 N ATOM 1065 CA ALA A 68 10.880 -24.660 -1.019 1.00 16.65 C ATOM 1066 C ALA A 68 10.044 -24.820 0.255 1.00 16.08 C ATOM 1067 O ALA A 68 10.226 -25.760 1.031 1.00 16.33 O ATOM 1068 CB ALA A 68 12.240 -24.053 -0.709 1.00 16.16 C ATOM 0 H ALA A 68 10.042 -22.856 -1.648 1.00 16.59 H new ATOM 0 HA ALA A 68 11.056 -25.641 -1.461 1.00 16.65 H new ATOM 0 HB1 ALA A 68 12.774 -24.695 -0.008 1.00 16.16 H new ATOM 0 HB2 ALA A 68 12.817 -23.963 -1.630 1.00 16.16 H new ATOM 0 HB3 ALA A 68 12.106 -23.066 -0.267 1.00 16.16 H new ATOM 1074 N GLY A 69 9.253 -23.782 0.527 1.00 15.48 N ATOM 1075 CA GLY A 69 8.535 -23.657 1.776 1.00 15.06 C ATOM 1076 C GLY A 69 9.132 -22.535 2.605 1.00 13.81 C ATOM 1077 O GLY A 69 9.070 -22.543 3.832 1.00 13.55 O ATOM 0 H GLY A 69 9.098 -23.008 -0.119 1.00 15.48 H new ATOM 0 HA2 GLY A 69 7.482 -23.456 1.581 1.00 15.06 H new ATOM 0 HA3 GLY A 69 8.584 -24.595 2.329 1.00 15.06 H new ATOM 1081 N GLU A 70 9.773 -21.592 1.918 1.00 13.16 N ATOM 1082 CA GLU A 70 10.454 -20.477 2.580 1.00 12.00 C ATOM 1083 C GLU A 70 9.713 -19.148 2.409 1.00 11.18 C ATOM 1084 O GLU A 70 9.609 -18.652 1.292 1.00 11.42 O ATOM 1085 CB GLU A 70 11.878 -20.350 2.044 1.00 11.89 C ATOM 1086 CG GLU A 70 12.690 -21.627 2.171 1.00 11.79 C ATOM 1087 CD GLU A 70 14.077 -21.503 1.577 1.00 12.10 C ATOM 1088 OE1 GLU A 70 14.425 -20.414 1.082 1.00 12.16 O ATOM 1089 OE2 GLU A 70 14.827 -22.500 1.599 1.00 12.42 O ATOM 0 H GLU A 70 9.836 -21.576 0.900 1.00 13.16 H new ATOM 0 HA GLU A 70 10.473 -20.698 3.647 1.00 12.00 H new ATOM 0 HB2 GLU A 70 11.838 -20.057 0.995 1.00 11.89 H new ATOM 0 HB3 GLU A 70 12.389 -19.549 2.579 1.00 11.89 H new ATOM 0 HG2 GLU A 70 12.774 -21.896 3.224 1.00 11.79 H new ATOM 0 HG3 GLU A 70 12.159 -22.440 1.676 1.00 11.79 H new ATOM 1096 N ARG A 71 9.002 -18.714 3.443 1.00 10.32 N ATOM 1097 CA ARG A 71 8.147 -17.526 3.304 1.00 9.47 C ATOM 1098 C ARG A 71 8.948 -16.277 2.878 1.00 8.45 C ATOM 1099 O ARG A 71 9.969 -15.931 3.475 1.00 7.94 O ATOM 1100 CB ARG A 71 7.367 -17.238 4.597 1.00 9.27 C ATOM 1101 CG ARG A 71 8.219 -16.868 5.804 1.00 9.66 C ATOM 1102 CD ARG A 71 8.342 -18.025 6.784 1.00 10.46 C ATOM 1103 NE ARG A 71 9.373 -18.985 6.396 1.00 11.63 N ATOM 1104 CZ ARG A 71 9.532 -20.173 6.975 1.00 12.53 C ATOM 1105 NH1 ARG A 71 8.672 -20.589 7.897 1.00 12.45 N ATOM 1106 NH2 ARG A 71 10.552 -20.945 6.625 1.00 13.61 N ATOM 0 H ARG A 71 8.994 -19.148 4.366 1.00 10.32 H new ATOM 0 HA ARG A 71 7.434 -17.752 2.511 1.00 9.47 H new ATOM 0 HB2 ARG A 71 6.666 -16.426 4.405 1.00 9.27 H new ATOM 0 HB3 ARG A 71 6.774 -18.118 4.848 1.00 9.27 H new ATOM 0 HG2 ARG A 71 9.212 -16.568 5.470 1.00 9.66 H new ATOM 0 HG3 ARG A 71 7.779 -16.008 6.310 1.00 9.66 H new ATOM 0 HD2 ARG A 71 8.570 -17.633 7.775 1.00 10.46 H new ATOM 0 HD3 ARG A 71 7.383 -18.538 6.857 1.00 10.46 H new ATOM 0 HE ARG A 71 10.007 -18.730 5.638 1.00 11.63 H new ATOM 0 HH11 ARG A 71 7.885 -19.997 8.164 1.00 12.45 H new ATOM 0 HH12 ARG A 71 8.798 -21.500 8.338 1.00 12.45 H new ATOM 0 HH21 ARG A 71 11.211 -20.628 5.914 1.00 13.61 H new ATOM 0 HH22 ARG A 71 10.677 -21.856 7.066 1.00 13.61 H new ATOM 1120 N PHE A 72 8.478 -15.657 1.798 1.00 8.37 N ATOM 1121 CA PHE A 72 9.087 -14.467 1.210 1.00 7.66 C ATOM 1122 C PHE A 72 8.180 -13.258 1.410 1.00 6.65 C ATOM 1123 O PHE A 72 7.031 -13.406 1.832 1.00 6.63 O ATOM 1124 CB PHE A 72 9.297 -14.676 -0.296 1.00 8.43 C ATOM 1125 CG PHE A 72 10.563 -15.407 -0.672 1.00 9.43 C ATOM 1126 CD1 PHE A 72 11.051 -16.419 0.140 1.00 9.66 C ATOM 1127 CD2 PHE A 72 11.269 -15.080 -1.817 1.00 10.27 C ATOM 1128 CE1 PHE A 72 12.213 -17.093 -0.185 1.00 10.58 C ATOM 1129 CE2 PHE A 72 12.434 -15.748 -2.148 1.00 11.22 C ATOM 1130 CZ PHE A 72 12.888 -16.754 -1.399 1.00 11.34 C ATOM 0 H PHE A 72 7.647 -15.974 1.298 1.00 8.37 H new ATOM 0 HA PHE A 72 10.045 -14.294 1.700 1.00 7.66 H new ATOM 0 HB2 PHE A 72 8.445 -15.229 -0.692 1.00 8.43 H new ATOM 0 HB3 PHE A 72 9.300 -13.702 -0.785 1.00 8.43 H new ATOM 0 HD1 PHE A 72 10.515 -16.685 1.039 1.00 9.66 H new ATOM 0 HD2 PHE A 72 10.905 -14.293 -2.461 1.00 10.27 H new ATOM 0 HE1 PHE A 72 12.604 -17.861 0.466 1.00 10.58 H new ATOM 0 HE2 PHE A 72 12.985 -15.450 -3.028 1.00 11.22 H new ATOM 0 HZ PHE A 72 13.761 -17.310 -1.708 1.00 11.34 H new ATOM 1140 N PHE A 73 8.623 -12.104 0.921 1.00 6.01 N ATOM 1141 CA PHE A 73 7.771 -10.927 0.854 1.00 5.13 C ATOM 1142 C PHE A 73 7.260 -10.781 -0.575 1.00 5.65 C ATOM 1143 O PHE A 73 7.962 -11.137 -1.512 1.00 6.52 O ATOM 1144 CB PHE A 73 8.540 -9.672 1.278 1.00 4.45 C ATOM 1145 CG PHE A 73 9.015 -9.699 2.705 1.00 4.17 C ATOM 1146 CD1 PHE A 73 10.173 -10.379 3.052 1.00 4.87 C ATOM 1147 CD2 PHE A 73 8.315 -9.029 3.696 1.00 3.56 C ATOM 1148 CE1 PHE A 73 10.619 -10.394 4.359 1.00 5.10 C ATOM 1149 CE2 PHE A 73 8.760 -9.039 5.004 1.00 3.96 C ATOM 1150 CZ PHE A 73 9.913 -9.723 5.337 1.00 4.77 C ATOM 0 H PHE A 73 9.568 -11.961 0.566 1.00 6.01 H new ATOM 0 HA PHE A 73 6.932 -11.045 1.539 1.00 5.13 H new ATOM 0 HB2 PHE A 73 9.401 -9.547 0.621 1.00 4.45 H new ATOM 0 HB3 PHE A 73 7.901 -8.801 1.135 1.00 4.45 H new ATOM 0 HD1 PHE A 73 10.733 -10.903 2.291 1.00 4.87 H new ATOM 0 HD2 PHE A 73 7.412 -8.493 3.443 1.00 3.56 H new ATOM 0 HE1 PHE A 73 11.520 -10.931 4.616 1.00 5.10 H new ATOM 0 HE2 PHE A 73 8.206 -8.512 5.767 1.00 3.96 H new ATOM 0 HZ PHE A 73 10.261 -9.733 6.359 1.00 4.77 H new ATOM 1160 N VAL A 74 6.023 -10.339 -0.744 1.00 5.35 N ATOM 1161 CA VAL A 74 5.419 -10.271 -2.072 1.00 6.10 C ATOM 1162 C VAL A 74 4.626 -8.985 -2.271 1.00 5.48 C ATOM 1163 O VAL A 74 3.591 -8.776 -1.630 1.00 4.99 O ATOM 1164 CB VAL A 74 4.477 -11.474 -2.321 1.00 7.04 C ATOM 1165 CG1 VAL A 74 3.751 -11.338 -3.655 1.00 7.95 C ATOM 1166 CG2 VAL A 74 5.248 -12.782 -2.277 1.00 7.82 C ATOM 0 H VAL A 74 5.419 -10.023 0.015 1.00 5.35 H new ATOM 0 HA VAL A 74 6.244 -10.294 -2.784 1.00 6.10 H new ATOM 0 HB VAL A 74 3.733 -11.480 -1.525 1.00 7.04 H new ATOM 0 HG11 VAL A 74 3.097 -12.197 -3.802 1.00 7.95 H new ATOM 0 HG12 VAL A 74 3.156 -10.425 -3.654 1.00 7.95 H new ATOM 0 HG13 VAL A 74 4.481 -11.295 -4.464 1.00 7.95 H new ATOM 0 HG21 VAL A 74 4.565 -13.613 -2.455 1.00 7.82 H new ATOM 0 HG22 VAL A 74 6.020 -12.776 -3.047 1.00 7.82 H new ATOM 0 HG23 VAL A 74 5.713 -12.897 -1.298 1.00 7.82 H new ATOM 1176 N ASP A 75 5.066 -8.172 -3.222 1.00 5.85 N ATOM 1177 CA ASP A 75 4.330 -6.975 -3.608 1.00 5.76 C ATOM 1178 C ASP A 75 3.251 -7.362 -4.607 1.00 6.84 C ATOM 1179 O ASP A 75 3.498 -8.182 -5.492 1.00 7.86 O ATOM 1180 CB ASP A 75 5.271 -5.944 -4.233 1.00 6.10 C ATOM 1181 CG ASP A 75 4.578 -4.632 -4.538 1.00 6.71 C ATOM 1182 OD1 ASP A 75 3.383 -4.498 -4.219 1.00 6.77 O ATOM 1183 OD2 ASP A 75 5.234 -3.729 -5.105 1.00 7.37 O ATOM 0 H ASP A 75 5.931 -8.320 -3.742 1.00 5.85 H new ATOM 0 HA ASP A 75 3.876 -6.531 -2.722 1.00 5.76 H new ATOM 0 HB2 ASP A 75 6.105 -5.761 -3.556 1.00 6.10 H new ATOM 0 HB3 ASP A 75 5.691 -6.351 -5.153 1.00 6.10 H new ATOM 1188 N HIS A 76 2.018 -6.966 -4.333 1.00 6.72 N ATOM 1189 CA HIS A 76 0.887 -7.510 -5.068 1.00 7.83 C ATOM 1190 C HIS A 76 0.488 -6.700 -6.301 1.00 8.41 C ATOM 1191 O HIS A 76 -0.118 -7.244 -7.220 1.00 9.33 O ATOM 1192 CB HIS A 76 -0.330 -7.658 -4.140 1.00 7.77 C ATOM 1193 CG HIS A 76 -1.001 -6.357 -3.782 1.00 7.48 C ATOM 1194 ND1 HIS A 76 -0.447 -5.420 -2.931 1.00 6.96 N ATOM 1195 CD2 HIS A 76 -2.179 -5.831 -4.197 1.00 7.98 C ATOM 1196 CE1 HIS A 76 -1.253 -4.377 -2.843 1.00 7.17 C ATOM 1197 NE2 HIS A 76 -2.308 -4.602 -3.602 1.00 7.80 N ATOM 0 H HIS A 76 1.777 -6.280 -3.618 1.00 6.72 H new ATOM 0 HA HIS A 76 1.218 -8.483 -5.432 1.00 7.83 H new ATOM 0 HB2 HIS A 76 -1.060 -8.310 -4.620 1.00 7.77 H new ATOM 0 HB3 HIS A 76 -0.014 -8.154 -3.223 1.00 7.77 H new ATOM 0 HD1 HIS A 76 0.445 -5.518 -2.446 1.00 6.96 H new ATOM 0 HD2 HIS A 76 -2.885 -6.294 -4.871 1.00 7.98 H new ATOM 0 HE1 HIS A 76 -1.078 -3.491 -2.251 1.00 7.17 H new ATOM 1206 N ASN A 77 0.746 -5.402 -6.304 1.00 8.08 N ATOM 1207 CA ASN A 77 0.290 -4.553 -7.408 1.00 8.90 C ATOM 1208 C ASN A 77 1.077 -4.835 -8.681 1.00 9.93 C ATOM 1209 O ASN A 77 0.528 -4.808 -9.783 1.00 10.94 O ATOM 1210 CB ASN A 77 0.388 -3.073 -7.022 1.00 8.45 C ATOM 1211 CG ASN A 77 1.745 -2.727 -6.465 1.00 7.50 C ATOM 1212 OD1 ASN A 77 2.716 -2.575 -7.203 1.00 7.73 O ATOM 1213 ND2 ASN A 77 1.824 -2.622 -5.155 1.00 6.58 N ATOM 0 H ASN A 77 1.260 -4.914 -5.570 1.00 8.08 H new ATOM 0 HA ASN A 77 -0.756 -4.789 -7.607 1.00 8.90 H new ATOM 0 HB2 ASN A 77 0.186 -2.455 -7.897 1.00 8.45 H new ATOM 0 HB3 ASN A 77 -0.378 -2.839 -6.283 1.00 8.45 H new ATOM 0 HD21 ASN A 77 2.718 -2.406 -4.714 1.00 6.58 H new ATOM 0 HD22 ASN A 77 0.991 -2.756 -4.581 1.00 6.58 H new ATOM 1220 N THR A 78 2.365 -5.093 -8.532 1.00 9.72 N ATOM 1221 CA THR A 78 3.221 -5.363 -9.671 1.00 10.73 C ATOM 1222 C THR A 78 3.623 -6.835 -9.699 1.00 11.01 C ATOM 1223 O THR A 78 4.258 -7.299 -10.648 1.00 11.95 O ATOM 1224 CB THR A 78 4.483 -4.472 -9.628 1.00 10.67 C ATOM 1225 OG1 THR A 78 5.295 -4.685 -10.788 1.00 10.53 O ATOM 1226 CG2 THR A 78 5.305 -4.747 -8.375 1.00 11.27 C ATOM 0 H THR A 78 2.841 -5.121 -7.630 1.00 9.72 H new ATOM 0 HA THR A 78 2.662 -5.133 -10.578 1.00 10.73 H new ATOM 0 HB THR A 78 4.151 -3.434 -9.610 1.00 10.67 H new ATOM 0 HG1 THR A 78 5.210 -5.617 -11.080 1.00 10.53 H new ATOM 0 HG21 THR A 78 6.187 -4.106 -8.371 1.00 11.27 H new ATOM 0 HG22 THR A 78 4.702 -4.540 -7.491 1.00 11.27 H new ATOM 0 HG23 THR A 78 5.615 -5.792 -8.366 1.00 11.27 H new ATOM 1234 N ARG A 79 3.249 -7.554 -8.638 1.00 10.29 N ATOM 1235 CA ARG A 79 3.608 -8.961 -8.476 1.00 10.67 C ATOM 1236 C ARG A 79 5.123 -9.122 -8.427 1.00 10.71 C ATOM 1237 O ARG A 79 5.788 -9.231 -9.461 1.00 11.68 O ATOM 1238 CB ARG A 79 3.025 -9.807 -9.609 1.00 11.99 C ATOM 1239 CG ARG A 79 1.510 -9.884 -9.597 1.00 12.21 C ATOM 1240 CD ARG A 79 1.001 -10.601 -8.356 1.00 11.82 C ATOM 1241 NE ARG A 79 -0.451 -10.773 -8.383 1.00 12.37 N ATOM 1242 CZ ARG A 79 -1.099 -11.538 -9.264 1.00 12.82 C ATOM 1243 NH1 ARG A 79 -0.426 -12.285 -10.136 1.00 12.79 N ATOM 1244 NH2 ARG A 79 -2.424 -11.578 -9.259 1.00 13.45 N ATOM 0 H ARG A 79 2.691 -7.178 -7.871 1.00 10.29 H new ATOM 0 HA ARG A 79 3.186 -9.311 -7.534 1.00 10.67 H new ATOM 0 HB2 ARG A 79 3.351 -9.394 -10.563 1.00 11.99 H new ATOM 0 HB3 ARG A 79 3.432 -10.816 -9.543 1.00 11.99 H new ATOM 0 HG2 ARG A 79 1.093 -8.878 -9.635 1.00 12.21 H new ATOM 0 HG3 ARG A 79 1.164 -10.406 -10.489 1.00 12.21 H new ATOM 0 HD2 ARG A 79 1.481 -11.577 -8.278 1.00 11.82 H new ATOM 0 HD3 ARG A 79 1.283 -10.035 -7.468 1.00 11.82 H new ATOM 0 HE ARG A 79 -1.004 -10.277 -7.684 1.00 12.37 H new ATOM 0 HH11 ARG A 79 0.594 -12.276 -10.135 1.00 12.79 H new ATOM 0 HH12 ARG A 79 -0.930 -12.866 -10.805 1.00 12.79 H new ATOM 0 HH21 ARG A 79 -2.948 -11.024 -8.582 1.00 13.45 H new ATOM 0 HH22 ARG A 79 -2.919 -12.163 -9.932 1.00 13.45 H new ATOM 1258 N ARG A 80 5.664 -9.145 -7.221 1.00 9.69 N ATOM 1259 CA ARG A 80 7.103 -9.262 -7.038 1.00 9.70 C ATOM 1260 C ARG A 80 7.430 -9.845 -5.671 1.00 8.81 C ATOM 1261 O ARG A 80 7.164 -9.223 -4.644 1.00 7.78 O ATOM 1262 CB ARG A 80 7.758 -7.883 -7.184 1.00 9.56 C ATOM 1263 CG ARG A 80 9.261 -7.873 -6.940 1.00 9.92 C ATOM 1264 CD ARG A 80 10.018 -8.664 -7.997 1.00 10.39 C ATOM 1265 NE ARG A 80 11.460 -8.651 -7.749 1.00 11.07 N ATOM 1266 CZ ARG A 80 12.357 -9.289 -8.501 1.00 11.53 C ATOM 1267 NH1 ARG A 80 11.974 -9.954 -9.584 1.00 11.38 N ATOM 1268 NH2 ARG A 80 13.643 -9.246 -8.172 1.00 12.29 N ATOM 0 H ARG A 80 5.130 -9.084 -6.354 1.00 9.69 H new ATOM 0 HA ARG A 80 7.494 -9.934 -7.802 1.00 9.70 H new ATOM 0 HB2 ARG A 80 7.562 -7.505 -8.188 1.00 9.56 H new ATOM 0 HB3 ARG A 80 7.284 -7.193 -6.486 1.00 9.56 H new ATOM 0 HG2 ARG A 80 9.620 -6.844 -6.932 1.00 9.92 H new ATOM 0 HG3 ARG A 80 9.471 -8.291 -5.956 1.00 9.92 H new ATOM 0 HD2 ARG A 80 9.659 -9.693 -8.008 1.00 10.39 H new ATOM 0 HD3 ARG A 80 9.814 -8.244 -8.982 1.00 10.39 H new ATOM 0 HE ARG A 80 11.801 -8.119 -6.948 1.00 11.07 H new ATOM 0 HH11 ARG A 80 10.988 -9.979 -9.845 1.00 11.38 H new ATOM 0 HH12 ARG A 80 12.665 -10.440 -10.155 1.00 11.38 H new ATOM 0 HH21 ARG A 80 13.941 -8.726 -7.347 1.00 12.29 H new ATOM 0 HH22 ARG A 80 14.332 -9.733 -8.745 1.00 12.29 H new ATOM 1282 N THR A 81 8.032 -11.024 -5.668 1.00 9.29 N ATOM 1283 CA THR A 81 8.442 -11.662 -4.429 1.00 8.71 C ATOM 1284 C THR A 81 9.915 -11.374 -4.136 1.00 8.67 C ATOM 1285 O THR A 81 10.702 -11.112 -5.050 1.00 9.43 O ATOM 1286 CB THR A 81 8.206 -13.190 -4.483 1.00 9.53 C ATOM 1287 OG1 THR A 81 8.599 -13.797 -3.248 1.00 9.44 O ATOM 1288 CG2 THR A 81 8.978 -13.830 -5.629 1.00 10.34 C ATOM 0 H THR A 81 8.247 -11.558 -6.510 1.00 9.29 H new ATOM 0 HA THR A 81 7.833 -11.247 -3.626 1.00 8.71 H new ATOM 0 HB THR A 81 7.141 -13.353 -4.649 1.00 9.53 H new ATOM 0 HG1 THR A 81 8.443 -14.763 -3.294 1.00 9.44 H new ATOM 0 HG21 THR A 81 8.791 -14.904 -5.639 1.00 10.34 H new ATOM 0 HG22 THR A 81 8.652 -13.396 -6.574 1.00 10.34 H new ATOM 0 HG23 THR A 81 10.045 -13.649 -5.495 1.00 10.34 H new ATOM 1296 N THR A 82 10.246 -11.263 -2.856 1.00 7.87 N ATOM 1297 CA THR A 82 11.583 -10.879 -2.431 1.00 7.87 C ATOM 1298 C THR A 82 11.869 -11.429 -1.036 1.00 7.43 C ATOM 1299 O THR A 82 11.037 -11.321 -0.137 1.00 6.80 O ATOM 1300 CB THR A 82 11.719 -9.345 -2.406 1.00 7.49 C ATOM 1301 OG1 THR A 82 11.378 -8.810 -3.690 1.00 7.60 O ATOM 1302 CG2 THR A 82 13.133 -8.918 -2.042 1.00 7.78 C ATOM 0 H THR A 82 9.598 -11.436 -2.088 1.00 7.87 H new ATOM 0 HA THR A 82 12.299 -11.293 -3.141 1.00 7.87 H new ATOM 0 HB THR A 82 11.039 -8.960 -1.646 1.00 7.49 H new ATOM 0 HG1 THR A 82 11.464 -7.834 -3.671 1.00 7.60 H new ATOM 0 HG21 THR A 82 13.194 -7.830 -2.034 1.00 7.78 H new ATOM 0 HG22 THR A 82 13.387 -9.303 -1.054 1.00 7.78 H new ATOM 0 HG23 THR A 82 13.833 -9.315 -2.777 1.00 7.78 H new ATOM 1310 N PHE A 83 13.034 -12.033 -0.862 1.00 7.93 N ATOM 1311 CA PHE A 83 13.410 -12.610 0.420 1.00 7.83 C ATOM 1312 C PHE A 83 14.144 -11.586 1.279 1.00 7.12 C ATOM 1313 O PHE A 83 13.973 -11.544 2.494 1.00 6.86 O ATOM 1314 CB PHE A 83 14.290 -13.841 0.205 1.00 8.66 C ATOM 1315 CG PHE A 83 14.463 -14.684 1.436 1.00 9.20 C ATOM 1316 CD1 PHE A 83 13.395 -14.918 2.290 1.00 9.56 C ATOM 1317 CD2 PHE A 83 15.690 -15.247 1.736 1.00 9.56 C ATOM 1318 CE1 PHE A 83 13.551 -15.700 3.416 1.00 10.23 C ATOM 1319 CE2 PHE A 83 15.852 -16.030 2.861 1.00 10.21 C ATOM 1320 CZ PHE A 83 14.781 -16.256 3.703 1.00 10.53 C ATOM 0 H PHE A 83 13.737 -12.137 -1.594 1.00 7.93 H new ATOM 0 HA PHE A 83 12.501 -12.909 0.942 1.00 7.83 H new ATOM 0 HB2 PHE A 83 13.856 -14.453 -0.585 1.00 8.66 H new ATOM 0 HB3 PHE A 83 15.271 -13.519 -0.144 1.00 8.66 H new ATOM 0 HD1 PHE A 83 12.431 -14.483 2.071 1.00 9.56 H new ATOM 0 HD2 PHE A 83 16.532 -15.072 1.082 1.00 9.56 H new ATOM 0 HE1 PHE A 83 12.711 -15.877 4.072 1.00 10.23 H new ATOM 0 HE2 PHE A 83 16.815 -16.465 3.083 1.00 10.21 H new ATOM 0 HZ PHE A 83 14.906 -16.867 4.585 1.00 10.53 H new ATOM 1330 N GLU A 84 15.038 -10.837 0.645 1.00 7.12 N ATOM 1331 CA GLU A 84 15.923 -9.903 1.347 1.00 6.82 C ATOM 1332 C GLU A 84 15.212 -8.623 1.795 1.00 6.39 C ATOM 1333 O GLU A 84 15.851 -7.577 1.921 1.00 6.58 O ATOM 1334 CB GLU A 84 17.104 -9.549 0.442 1.00 7.49 C ATOM 1335 CG GLU A 84 16.687 -9.077 -0.942 1.00 8.08 C ATOM 1336 CD GLU A 84 17.868 -8.791 -1.844 1.00 8.96 C ATOM 1337 OE1 GLU A 84 18.706 -9.693 -2.037 1.00 9.57 O ATOM 1338 OE2 GLU A 84 17.977 -7.653 -2.345 1.00 9.19 O ATOM 0 H GLU A 84 15.173 -10.856 -0.366 1.00 7.12 H new ATOM 0 HA GLU A 84 16.267 -10.403 2.252 1.00 6.82 H new ATOM 0 HB2 GLU A 84 17.697 -8.769 0.920 1.00 7.49 H new ATOM 0 HB3 GLU A 84 17.748 -10.422 0.341 1.00 7.49 H new ATOM 0 HG2 GLU A 84 16.057 -9.836 -1.405 1.00 8.08 H new ATOM 0 HG3 GLU A 84 16.082 -8.176 -0.847 1.00 8.08 H new