USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 495 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 25 GLN : amide:sc= 0.099 X(o=0.099,f=-0.062) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0.323 X(o=0.32,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.0423 X(o=-0.042,f=-0.46) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 58 GLN : amide:sc= -4.9! C(o=-4.9!,f=-10!) USER MOD Single : A 61 HIS : no HE2:sc= -2.2 K(o=-2.2,f=-3.2) USER MOD Single : A 62 GLN : amide:sc= -0.545 K(o=-0.54,f=-1.7) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -0.546 K(o=-0.55,f=-0.033) USER MOD Single : A 66 TYR OH : rot -175:sc= 0.0504 USER MOD Single : A 67 TYR OH : rot -59:sc= -2.33 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ -164:sc= -0.417 (180deg=-0.606) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 180 N ILE A 17 6.690 3.363 -10.510 1.00 0.00 N ATOM 181 CA ILE A 17 6.707 3.921 -9.163 1.00 0.00 C ATOM 182 C ILE A 17 7.493 5.226 -9.118 1.00 0.00 C ATOM 183 O ILE A 17 8.517 5.369 -9.787 1.00 0.00 O ATOM 184 CB ILE A 17 7.317 2.932 -8.152 1.00 0.00 C ATOM 185 CG1 ILE A 17 6.560 1.602 -8.186 1.00 0.00 C ATOM 186 CG2 ILE A 17 7.293 3.525 -6.751 1.00 0.00 C ATOM 187 CD1 ILE A 17 7.224 0.508 -7.379 1.00 0.00 C ATOM 0 HA ILE A 17 5.670 4.115 -8.889 1.00 0.00 H new ATOM 0 HB ILE A 17 8.355 2.745 -8.429 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.550 1.759 -7.808 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.466 1.273 -9.221 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.727 2.814 -6.048 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.871 4.449 -6.737 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.263 3.737 -6.463 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.633 -0.405 -7.449 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.224 0.323 -7.770 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.294 0.817 -6.336 1.00 0.00 H new ATOM 199 N ILE A 18 7.009 6.175 -8.324 1.00 0.00 N ATOM 200 CA ILE A 18 7.668 7.468 -8.189 1.00 0.00 C ATOM 201 C ILE A 18 8.208 7.665 -6.777 1.00 0.00 C ATOM 202 O ILE A 18 7.521 7.427 -5.784 1.00 0.00 O ATOM 203 CB ILE A 18 6.711 8.626 -8.527 1.00 0.00 C ATOM 204 CG1 ILE A 18 6.139 8.449 -9.935 1.00 0.00 C ATOM 205 CG2 ILE A 18 7.431 9.961 -8.406 1.00 0.00 C ATOM 206 CD1 ILE A 18 5.053 9.446 -10.275 1.00 0.00 C ATOM 0 H ILE A 18 6.162 6.073 -7.764 1.00 0.00 H new ATOM 0 HA ILE A 18 8.497 7.475 -8.897 1.00 0.00 H new ATOM 0 HB ILE A 18 5.885 8.615 -7.815 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.947 8.542 -10.661 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.738 7.440 -10.032 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.741 10.770 -8.648 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.795 10.087 -7.386 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.274 9.984 -9.097 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.694 9.262 -11.287 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.227 9.338 -9.572 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.455 10.457 -10.211 1.00 0.00 H new ATOM 218 N PRO A 19 9.469 8.112 -6.682 1.00 0.00 N ATOM 219 CA PRO A 19 10.129 8.354 -5.396 1.00 0.00 C ATOM 220 C PRO A 19 9.544 9.555 -4.661 1.00 0.00 C ATOM 221 O PRO A 19 9.816 10.709 -4.993 1.00 0.00 O ATOM 222 CB PRO A 19 11.584 8.624 -5.789 1.00 0.00 C ATOM 223 CG PRO A 19 11.511 9.127 -7.189 1.00 0.00 C ATOM 224 CD PRO A 19 10.348 8.417 -7.824 1.00 0.00 C ATOM 0 HA PRO A 19 10.007 7.515 -4.711 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.043 9.359 -5.128 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.186 7.718 -5.725 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.367 10.207 -7.208 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.436 8.919 -7.727 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.847 9.046 -8.560 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.664 7.511 -8.341 1.00 0.00 H new ATOM 232 N PRO A 20 8.722 9.281 -3.637 1.00 0.00 N ATOM 233 CA PRO A 20 8.082 10.327 -2.834 1.00 0.00 C ATOM 234 C PRO A 20 9.080 11.077 -1.958 1.00 0.00 C ATOM 235 O PRO A 20 10.226 10.661 -1.785 1.00 0.00 O ATOM 236 CB PRO A 20 7.089 9.550 -1.966 1.00 0.00 C ATOM 237 CG PRO A 20 7.658 8.176 -1.876 1.00 0.00 C ATOM 238 CD PRO A 20 8.353 7.929 -3.186 1.00 0.00 C ATOM 0 HA PRO A 20 7.618 11.092 -3.457 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.988 10.002 -0.979 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.096 9.538 -2.415 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.356 8.097 -1.043 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.873 7.439 -1.706 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.230 7.294 -3.062 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.698 7.432 -3.901 1.00 0.00 H new ATOM 246 N PRO A 21 8.638 12.209 -1.391 1.00 0.00 N ATOM 247 CA PRO A 21 9.477 13.040 -0.523 1.00 0.00 C ATOM 248 C PRO A 21 9.770 12.370 0.814 1.00 0.00 C ATOM 249 O PRO A 21 9.153 11.371 1.184 1.00 0.00 O ATOM 250 CB PRO A 21 8.634 14.301 -0.316 1.00 0.00 C ATOM 251 CG PRO A 21 7.227 13.853 -0.518 1.00 0.00 C ATOM 252 CD PRO A 21 7.284 12.765 -1.554 1.00 0.00 C ATOM 0 HA PRO A 21 10.455 13.232 -0.965 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.778 14.714 0.682 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.907 15.081 -1.027 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.798 13.483 0.413 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.599 14.678 -0.853 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.516 12.010 -1.386 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.129 13.158 -2.559 1.00 0.00 H new ATOM 260 N PRO A 22 10.734 12.931 1.560 1.00 0.00 N ATOM 261 CA PRO A 22 11.130 12.403 2.869 1.00 0.00 C ATOM 262 C PRO A 22 10.053 12.613 3.928 1.00 0.00 C ATOM 263 O PRO A 22 10.121 12.043 5.017 1.00 0.00 O ATOM 264 CB PRO A 22 12.383 13.212 3.213 1.00 0.00 C ATOM 265 CG PRO A 22 12.235 14.483 2.450 1.00 0.00 C ATOM 266 CD PRO A 22 11.511 14.123 1.182 1.00 0.00 C ATOM 0 HA PRO A 22 11.296 11.326 2.841 1.00 0.00 H new ATOM 0 HB2 PRO A 22 12.451 13.399 4.285 1.00 0.00 H new ATOM 0 HB3 PRO A 22 13.289 12.680 2.924 1.00 0.00 H new ATOM 0 HG2 PRO A 22 11.673 15.220 3.024 1.00 0.00 H new ATOM 0 HG3 PRO A 22 13.208 14.923 2.232 1.00 0.00 H new ATOM 0 HD2 PRO A 22 10.865 14.933 0.844 1.00 0.00 H new ATOM 0 HD3 PRO A 22 12.205 13.909 0.370 1.00 0.00 H new ATOM 274 N ASP A 23 9.060 13.433 3.601 1.00 0.00 N ATOM 275 CA ASP A 23 7.967 13.716 4.524 1.00 0.00 C ATOM 276 C ASP A 23 6.871 12.661 4.409 1.00 0.00 C ATOM 277 O ASP A 23 6.121 12.425 5.356 1.00 0.00 O ATOM 278 CB ASP A 23 7.387 15.104 4.250 1.00 0.00 C ATOM 279 CG ASP A 23 7.364 15.977 5.489 1.00 0.00 C ATOM 280 OD1 ASP A 23 8.339 15.928 6.267 1.00 0.00 O ATOM 281 OD2 ASP A 23 6.370 16.709 5.682 1.00 0.00 O ATOM 0 H ASP A 23 8.990 13.913 2.704 1.00 0.00 H new ATOM 0 HA ASP A 23 8.365 13.691 5.538 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.976 15.594 3.475 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.373 15.001 3.863 1.00 0.00 H new ATOM 286 N VAL A 24 6.784 12.031 3.242 1.00 0.00 N ATOM 287 CA VAL A 24 5.780 11.001 3.003 1.00 0.00 C ATOM 288 C VAL A 24 6.412 9.614 2.967 1.00 0.00 C ATOM 289 O VAL A 24 5.741 8.610 3.201 1.00 0.00 O ATOM 290 CB VAL A 24 5.029 11.245 1.680 1.00 0.00 C ATOM 291 CG1 VAL A 24 3.971 10.175 1.461 1.00 0.00 C ATOM 292 CG2 VAL A 24 4.405 12.633 1.671 1.00 0.00 C ATOM 0 H VAL A 24 7.396 12.216 2.447 1.00 0.00 H new ATOM 0 HA VAL A 24 5.071 11.053 3.830 1.00 0.00 H new ATOM 0 HB VAL A 24 5.745 11.187 0.860 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.451 10.364 0.522 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.447 9.195 1.421 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.255 10.198 2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.878 12.789 0.729 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.702 12.721 2.499 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.187 13.384 1.778 1.00 0.00 H new ATOM 302 N GLN A 25 7.708 9.568 2.674 1.00 0.00 N ATOM 303 CA GLN A 25 8.431 8.304 2.607 1.00 0.00 C ATOM 304 C GLN A 25 8.212 7.484 3.875 1.00 0.00 C ATOM 305 O GLN A 25 7.760 6.340 3.833 1.00 0.00 O ATOM 306 CB GLN A 25 9.925 8.557 2.401 1.00 0.00 C ATOM 307 CG GLN A 25 10.439 8.098 1.046 1.00 0.00 C ATOM 308 CD GLN A 25 11.939 8.262 0.904 1.00 0.00 C ATOM 309 OE1 GLN A 25 12.707 7.816 1.756 1.00 0.00 O ATOM 310 NE2 GLN A 25 12.365 8.906 -0.177 1.00 0.00 N ATOM 0 H GLN A 25 8.278 10.391 2.479 1.00 0.00 H new ATOM 0 HA GLN A 25 8.045 7.738 1.759 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.123 9.623 2.513 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.483 8.045 3.185 1.00 0.00 H new ATOM 0 HG2 GLN A 25 10.176 7.050 0.898 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.939 8.666 0.261 1.00 0.00 H new ATOM 0 HE21 GLN A 25 11.693 9.259 -0.858 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.364 9.047 -0.326 1.00 0.00 H new ATOM 319 N PRO A 26 8.540 8.082 5.030 1.00 0.00 N ATOM 320 CA PRO A 26 8.388 7.425 6.332 1.00 0.00 C ATOM 321 C PRO A 26 6.926 7.249 6.725 1.00 0.00 C ATOM 322 O PRO A 26 6.605 6.488 7.638 1.00 0.00 O ATOM 323 CB PRO A 26 9.090 8.384 7.297 1.00 0.00 C ATOM 324 CG PRO A 26 9.012 9.715 6.632 1.00 0.00 C ATOM 325 CD PRO A 26 9.085 9.444 5.154 1.00 0.00 C ATOM 0 HA PRO A 26 8.805 6.418 6.332 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.598 8.398 8.269 1.00 0.00 H new ATOM 0 HB3 PRO A 26 10.125 8.087 7.468 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.085 10.226 6.890 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.831 10.360 6.952 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.499 10.165 4.584 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.109 9.502 4.785 1.00 0.00 H new ATOM 333 N VAL A 27 6.041 7.957 6.029 1.00 0.00 N ATOM 334 CA VAL A 27 4.612 7.878 6.305 1.00 0.00 C ATOM 335 C VAL A 27 3.983 6.678 5.606 1.00 0.00 C ATOM 336 O VAL A 27 2.954 6.161 6.043 1.00 0.00 O ATOM 337 CB VAL A 27 3.882 9.159 5.859 1.00 0.00 C ATOM 338 CG1 VAL A 27 2.389 9.042 6.122 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.463 10.375 6.563 1.00 0.00 C ATOM 0 H VAL A 27 6.289 8.592 5.270 1.00 0.00 H new ATOM 0 HA VAL A 27 4.504 7.764 7.384 1.00 0.00 H new ATOM 0 HB VAL A 27 4.028 9.285 4.786 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.890 9.956 5.801 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.987 8.195 5.566 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.218 8.891 7.188 1.00 0.00 H new ATOM 0 HG21 VAL A 27 3.936 11.271 6.236 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.350 10.260 7.641 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.521 10.467 6.317 1.00 0.00 H new ATOM 349 N ILE A 28 4.608 6.240 4.518 1.00 0.00 N ATOM 350 CA ILE A 28 4.110 5.099 3.759 1.00 0.00 C ATOM 351 C ILE A 28 4.777 3.805 4.211 1.00 0.00 C ATOM 352 O ILE A 28 4.113 2.785 4.399 1.00 0.00 O ATOM 353 CB ILE A 28 4.344 5.283 2.248 1.00 0.00 C ATOM 354 CG1 ILE A 28 3.656 6.558 1.755 1.00 0.00 C ATOM 355 CG2 ILE A 28 3.837 4.071 1.482 1.00 0.00 C ATOM 356 CD1 ILE A 28 3.963 6.891 0.312 1.00 0.00 C ATOM 0 H ILE A 28 5.460 6.658 4.143 1.00 0.00 H new ATOM 0 HA ILE A 28 3.038 5.038 3.948 1.00 0.00 H new ATOM 0 HB ILE A 28 5.415 5.378 2.070 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.578 6.448 1.873 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.962 7.393 2.385 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.010 4.216 0.416 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.368 3.180 1.817 1.00 0.00 H new ATOM 0 HG23 ILE A 28 2.769 3.947 1.663 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.442 7.806 0.031 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.037 7.033 0.192 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.632 6.074 -0.328 1.00 0.00 H new ATOM 368 N ASP A 29 6.093 3.853 4.386 1.00 0.00 N ATOM 369 CA ASP A 29 6.850 2.685 4.819 1.00 0.00 C ATOM 370 C ASP A 29 6.350 2.183 6.170 1.00 0.00 C ATOM 371 O ASP A 29 6.209 0.979 6.384 1.00 0.00 O ATOM 372 CB ASP A 29 8.340 3.020 4.907 1.00 0.00 C ATOM 373 CG ASP A 29 8.927 3.405 3.562 1.00 0.00 C ATOM 374 OD1 ASP A 29 8.569 2.762 2.553 1.00 0.00 O ATOM 375 OD2 ASP A 29 9.742 4.349 3.520 1.00 0.00 O ATOM 0 H ASP A 29 6.658 4.689 4.234 1.00 0.00 H new ATOM 0 HA ASP A 29 6.705 1.896 4.081 1.00 0.00 H new ATOM 0 HB2 ASP A 29 8.484 3.839 5.611 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.880 2.160 5.303 1.00 0.00 H new ATOM 380 N LYS A 30 6.082 3.114 7.080 1.00 0.00 N ATOM 381 CA LYS A 30 5.597 2.768 8.410 1.00 0.00 C ATOM 382 C LYS A 30 4.355 1.887 8.324 1.00 0.00 C ATOM 383 O LYS A 30 4.248 0.876 9.019 1.00 0.00 O ATOM 384 CB LYS A 30 5.282 4.036 9.206 1.00 0.00 C ATOM 385 CG LYS A 30 4.628 3.764 10.550 1.00 0.00 C ATOM 386 CD LYS A 30 4.806 4.934 11.504 1.00 0.00 C ATOM 387 CE LYS A 30 3.605 5.091 12.423 1.00 0.00 C ATOM 388 NZ LYS A 30 3.892 6.009 13.560 1.00 0.00 N ATOM 0 H LYS A 30 6.193 4.115 6.920 1.00 0.00 H new ATOM 0 HA LYS A 30 6.381 2.211 8.922 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.205 4.593 9.367 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.625 4.673 8.614 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.565 3.569 10.406 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.060 2.865 10.990 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.705 4.784 12.101 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.951 5.851 10.933 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.759 5.473 11.852 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.314 4.114 12.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.048 6.089 14.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.683 5.631 14.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.145 6.948 13.192 1.00 0.00 H new ATOM 402 N LEU A 31 3.418 2.276 7.466 1.00 0.00 N ATOM 403 CA LEU A 31 2.183 1.521 7.287 1.00 0.00 C ATOM 404 C LEU A 31 2.449 0.205 6.562 1.00 0.00 C ATOM 405 O LEU A 31 1.877 -0.830 6.904 1.00 0.00 O ATOM 406 CB LEU A 31 1.163 2.350 6.505 1.00 0.00 C ATOM 407 CG LEU A 31 -0.243 1.759 6.400 1.00 0.00 C ATOM 408 CD1 LEU A 31 -0.914 1.729 7.765 1.00 0.00 C ATOM 409 CD2 LEU A 31 -1.083 2.553 5.409 1.00 0.00 C ATOM 0 H LEU A 31 3.490 3.110 6.883 1.00 0.00 H new ATOM 0 HA LEU A 31 1.778 1.296 8.274 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.089 3.332 6.972 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.547 2.504 5.497 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.159 0.735 6.037 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.914 1.305 7.670 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.324 1.117 8.447 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.986 2.743 8.157 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.081 2.118 5.347 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.158 3.588 5.743 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.612 2.522 4.426 1.00 0.00 H new ATOM 421 N ALA A 32 3.322 0.253 5.562 1.00 0.00 N ATOM 422 CA ALA A 32 3.667 -0.935 4.791 1.00 0.00 C ATOM 423 C ALA A 32 4.082 -2.081 5.707 1.00 0.00 C ATOM 424 O ALA A 32 3.764 -3.241 5.447 1.00 0.00 O ATOM 425 CB ALA A 32 4.779 -0.618 3.802 1.00 0.00 C ATOM 0 H ALA A 32 3.804 1.102 5.266 1.00 0.00 H new ATOM 0 HA ALA A 32 2.782 -1.249 4.237 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.026 -1.514 3.233 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.447 0.165 3.120 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.661 -0.277 4.344 1.00 0.00 H new ATOM 431 N GLU A 33 4.794 -1.749 6.779 1.00 0.00 N ATOM 432 CA GLU A 33 5.253 -2.752 7.732 1.00 0.00 C ATOM 433 C GLU A 33 4.103 -3.235 8.610 1.00 0.00 C ATOM 434 O GLU A 33 4.016 -4.417 8.944 1.00 0.00 O ATOM 435 CB GLU A 33 6.373 -2.183 8.607 1.00 0.00 C ATOM 436 CG GLU A 33 7.189 -3.248 9.320 1.00 0.00 C ATOM 437 CD GLU A 33 7.176 -3.080 10.827 1.00 0.00 C ATOM 438 OE1 GLU A 33 6.084 -3.172 11.426 1.00 0.00 O ATOM 439 OE2 GLU A 33 8.259 -2.857 11.408 1.00 0.00 O ATOM 0 H GLU A 33 5.065 -0.793 7.009 1.00 0.00 H new ATOM 0 HA GLU A 33 5.638 -3.601 7.168 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.038 -1.583 7.986 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.938 -1.513 9.349 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.797 -4.233 9.064 1.00 0.00 H new ATOM 0 HG3 GLU A 33 8.218 -3.212 8.963 1.00 0.00 H new ATOM 446 N TYR A 34 3.222 -2.312 8.982 1.00 0.00 N ATOM 447 CA TYR A 34 2.079 -2.642 9.824 1.00 0.00 C ATOM 448 C TYR A 34 1.126 -3.591 9.102 1.00 0.00 C ATOM 449 O TYR A 34 0.613 -4.542 9.691 1.00 0.00 O ATOM 450 CB TYR A 34 1.336 -1.369 10.232 1.00 0.00 C ATOM 451 CG TYR A 34 0.695 -1.454 11.600 1.00 0.00 C ATOM 452 CD1 TYR A 34 -0.437 -2.231 11.811 1.00 0.00 C ATOM 453 CD2 TYR A 34 1.224 -0.759 12.680 1.00 0.00 C ATOM 454 CE1 TYR A 34 -1.026 -2.311 13.058 1.00 0.00 C ATOM 455 CE2 TYR A 34 0.643 -0.835 13.931 1.00 0.00 C ATOM 456 CZ TYR A 34 -0.482 -1.611 14.115 1.00 0.00 C ATOM 457 OH TYR A 34 -1.064 -1.689 15.359 1.00 0.00 O ATOM 0 H TYR A 34 3.278 -1.330 8.713 1.00 0.00 H new ATOM 0 HA TYR A 34 2.451 -3.141 10.719 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.033 -0.531 10.218 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.565 -1.155 9.491 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -0.864 -2.782 10.986 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.104 -0.149 12.539 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -1.907 -2.918 13.205 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.068 -0.289 14.761 1.00 0.00 H new ATOM 0 HH TYR A 34 -0.558 -1.138 15.992 1.00 0.00 H new ATOM 467 N VAL A 35 0.895 -3.324 7.820 1.00 0.00 N ATOM 468 CA VAL A 35 0.006 -4.154 7.015 1.00 0.00 C ATOM 469 C VAL A 35 0.700 -5.439 6.578 1.00 0.00 C ATOM 470 O VAL A 35 0.065 -6.484 6.441 1.00 0.00 O ATOM 471 CB VAL A 35 -0.487 -3.400 5.766 1.00 0.00 C ATOM 472 CG1 VAL A 35 -1.387 -4.291 4.925 1.00 0.00 C ATOM 473 CG2 VAL A 35 -1.211 -2.123 6.167 1.00 0.00 C ATOM 0 H VAL A 35 1.311 -2.540 7.317 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.850 -4.402 7.642 1.00 0.00 H new ATOM 0 HB VAL A 35 0.378 -3.126 5.163 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.726 -3.741 4.047 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.832 -5.174 4.608 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.250 -4.598 5.516 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.553 -1.602 5.272 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.069 -2.372 6.792 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.531 -1.479 6.724 1.00 0.00 H new ATOM 483 N ALA A 36 2.009 -5.354 6.362 1.00 0.00 N ATOM 484 CA ALA A 36 2.790 -6.511 5.943 1.00 0.00 C ATOM 485 C ALA A 36 2.763 -7.606 7.004 1.00 0.00 C ATOM 486 O ALA A 36 2.942 -8.785 6.699 1.00 0.00 O ATOM 487 CB ALA A 36 4.224 -6.099 5.642 1.00 0.00 C ATOM 0 H ALA A 36 2.550 -4.496 6.470 1.00 0.00 H new ATOM 0 HA ALA A 36 2.341 -6.912 5.034 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.796 -6.973 5.330 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.229 -5.358 4.843 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.675 -5.671 6.537 1.00 0.00 H new ATOM 493 N ARG A 37 2.540 -7.207 8.252 1.00 0.00 N ATOM 494 CA ARG A 37 2.492 -8.154 9.360 1.00 0.00 C ATOM 495 C ARG A 37 1.053 -8.547 9.677 1.00 0.00 C ATOM 496 O ARG A 37 0.725 -9.730 9.757 1.00 0.00 O ATOM 497 CB ARG A 37 3.154 -7.554 10.601 1.00 0.00 C ATOM 498 CG ARG A 37 4.532 -8.125 10.894 1.00 0.00 C ATOM 499 CD ARG A 37 4.646 -8.594 12.336 1.00 0.00 C ATOM 500 NE ARG A 37 5.546 -9.736 12.471 1.00 0.00 N ATOM 501 CZ ARG A 37 5.980 -10.196 13.639 1.00 0.00 C ATOM 502 NH1 ARG A 37 5.597 -9.615 14.767 1.00 0.00 N ATOM 503 NH2 ARG A 37 6.798 -11.240 13.680 1.00 0.00 N ATOM 0 H ARG A 37 2.390 -6.235 8.521 1.00 0.00 H new ATOM 0 HA ARG A 37 3.038 -9.050 9.063 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.237 -6.475 10.472 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.509 -7.723 11.464 1.00 0.00 H new ATOM 0 HG2 ARG A 37 4.731 -8.960 10.222 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.290 -7.368 10.696 1.00 0.00 H new ATOM 0 HD2 ARG A 37 5.006 -7.773 12.957 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.658 -8.865 12.708 1.00 0.00 H new ATOM 0 HE ARG A 37 5.859 -10.206 11.622 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.968 -8.813 14.739 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.932 -9.970 15.663 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.094 -11.690 12.814 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.131 -11.592 14.578 1.00 0.00 H new ATOM 517 N ASN A 38 0.197 -7.546 9.857 1.00 0.00 N ATOM 518 CA ASN A 38 -1.207 -7.787 10.168 1.00 0.00 C ATOM 519 C ASN A 38 -1.916 -8.458 8.995 1.00 0.00 C ATOM 520 O ASN A 38 -2.431 -9.568 9.120 1.00 0.00 O ATOM 521 CB ASN A 38 -1.907 -6.472 10.516 1.00 0.00 C ATOM 522 CG ASN A 38 -1.715 -6.082 11.969 1.00 0.00 C ATOM 523 OD1 ASN A 38 -2.595 -6.295 12.802 1.00 0.00 O ATOM 524 ND2 ASN A 38 -0.558 -5.507 12.279 1.00 0.00 N ATOM 0 H ASN A 38 0.451 -6.560 9.793 1.00 0.00 H new ATOM 0 HA ASN A 38 -1.253 -8.454 11.029 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.522 -5.678 9.876 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.972 -6.564 10.305 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -0.371 -5.223 13.241 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.143 -5.350 11.555 1.00 0.00 H new ATOM 531 N GLY A 39 -1.937 -7.775 7.854 1.00 0.00 N ATOM 532 CA GLY A 39 -2.584 -8.320 6.675 1.00 0.00 C ATOM 533 C GLY A 39 -3.215 -7.247 5.811 1.00 0.00 C ATOM 534 O GLY A 39 -3.514 -6.151 6.288 1.00 0.00 O ATOM 0 H GLY A 39 -1.517 -6.854 7.726 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.852 -8.873 6.086 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.350 -9.032 6.981 1.00 0.00 H new ATOM 538 N LEU A 40 -3.417 -7.559 4.535 1.00 0.00 N ATOM 539 CA LEU A 40 -4.015 -6.611 3.601 1.00 0.00 C ATOM 540 C LEU A 40 -5.348 -6.093 4.130 1.00 0.00 C ATOM 541 O LEU A 40 -5.764 -4.979 3.813 1.00 0.00 O ATOM 542 CB LEU A 40 -4.216 -7.269 2.235 1.00 0.00 C ATOM 543 CG LEU A 40 -3.292 -6.788 1.116 1.00 0.00 C ATOM 544 CD1 LEU A 40 -2.735 -7.971 0.338 1.00 0.00 C ATOM 545 CD2 LEU A 40 -4.031 -5.837 0.186 1.00 0.00 C ATOM 0 H LEU A 40 -3.176 -8.461 4.124 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.335 -5.766 3.494 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.085 -8.345 2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -5.247 -7.105 1.923 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.458 -6.250 1.566 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.080 -7.609 -0.454 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.169 -8.615 1.011 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -3.557 -8.537 -0.101 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.358 -5.505 -0.604 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.885 -6.351 -0.256 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.381 -4.973 0.752 1.00 0.00 H new ATOM 557 N LYS A 41 -6.014 -6.909 4.940 1.00 0.00 N ATOM 558 CA LYS A 41 -7.300 -6.533 5.517 1.00 0.00 C ATOM 559 C LYS A 41 -7.191 -5.214 6.276 1.00 0.00 C ATOM 560 O LYS A 41 -8.174 -4.488 6.422 1.00 0.00 O ATOM 561 CB LYS A 41 -7.802 -7.633 6.455 1.00 0.00 C ATOM 562 CG LYS A 41 -8.132 -8.935 5.745 1.00 0.00 C ATOM 563 CD LYS A 41 -9.333 -9.622 6.371 1.00 0.00 C ATOM 564 CE LYS A 41 -9.553 -11.007 5.780 1.00 0.00 C ATOM 565 NZ LYS A 41 -10.048 -10.939 4.377 1.00 0.00 N ATOM 0 H LYS A 41 -5.685 -7.835 5.212 1.00 0.00 H new ATOM 0 HA LYS A 41 -8.012 -6.405 4.702 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -7.044 -7.825 7.214 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -8.691 -7.277 6.975 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.333 -8.736 4.692 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.270 -9.601 5.784 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.186 -9.704 7.448 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -10.224 -9.013 6.216 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -8.618 -11.567 5.809 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -10.270 -11.553 6.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -10.185 -11.902 4.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -10.953 -10.427 4.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.352 -10.440 3.787 1.00 0.00 H new ATOM 579 N PHE A 42 -5.989 -4.910 6.755 1.00 0.00 N ATOM 580 CA PHE A 42 -5.752 -3.677 7.498 1.00 0.00 C ATOM 581 C PHE A 42 -5.806 -2.466 6.572 1.00 0.00 C ATOM 582 O PHE A 42 -6.183 -1.371 6.988 1.00 0.00 O ATOM 583 CB PHE A 42 -4.396 -3.735 8.203 1.00 0.00 C ATOM 584 CG PHE A 42 -4.267 -2.757 9.335 1.00 0.00 C ATOM 585 CD1 PHE A 42 -4.840 -3.024 10.568 1.00 0.00 C ATOM 586 CD2 PHE A 42 -3.573 -1.569 9.166 1.00 0.00 C ATOM 587 CE1 PHE A 42 -4.723 -2.126 11.612 1.00 0.00 C ATOM 588 CE2 PHE A 42 -3.452 -0.667 10.207 1.00 0.00 C ATOM 589 CZ PHE A 42 -4.029 -0.945 11.431 1.00 0.00 C ATOM 0 H PHE A 42 -5.165 -5.500 6.642 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.538 -3.575 8.246 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.237 -4.743 8.585 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -3.608 -3.542 7.475 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -5.385 -3.945 10.715 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.122 -1.345 8.211 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.174 -2.347 12.568 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.907 0.254 10.063 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.938 -0.241 12.245 1.00 0.00 H new ATOM 599 N GLU A 43 -5.424 -2.671 5.316 1.00 0.00 N ATOM 600 CA GLU A 43 -5.427 -1.595 4.332 1.00 0.00 C ATOM 601 C GLU A 43 -6.786 -0.902 4.287 1.00 0.00 C ATOM 602 O GLU A 43 -6.881 0.288 3.985 1.00 0.00 O ATOM 603 CB GLU A 43 -5.076 -2.140 2.946 1.00 0.00 C ATOM 604 CG GLU A 43 -5.013 -1.070 1.869 1.00 0.00 C ATOM 605 CD GLU A 43 -5.807 -1.442 0.631 1.00 0.00 C ATOM 606 OE1 GLU A 43 -6.947 -1.929 0.781 1.00 0.00 O ATOM 607 OE2 GLU A 43 -5.288 -1.244 -0.488 1.00 0.00 O ATOM 0 H GLU A 43 -5.109 -3.572 4.956 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.675 -0.864 4.629 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.113 -2.648 2.998 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.816 -2.888 2.661 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.393 -0.131 2.272 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.973 -0.900 1.592 1.00 0.00 H new ATOM 614 N THR A 44 -7.839 -1.656 4.591 1.00 0.00 N ATOM 615 CA THR A 44 -9.193 -1.116 4.584 1.00 0.00 C ATOM 616 C THR A 44 -9.486 -0.352 5.870 1.00 0.00 C ATOM 617 O THR A 44 -10.058 0.738 5.839 1.00 0.00 O ATOM 618 CB THR A 44 -10.241 -2.232 4.414 1.00 0.00 C ATOM 619 OG1 THR A 44 -9.984 -2.966 3.211 1.00 0.00 O ATOM 620 CG2 THR A 44 -11.646 -1.652 4.369 1.00 0.00 C ATOM 0 H THR A 44 -7.780 -2.642 4.845 1.00 0.00 H new ATOM 0 HA THR A 44 -9.258 -0.434 3.736 1.00 0.00 H new ATOM 0 HB THR A 44 -10.169 -2.902 5.271 1.00 0.00 H new ATOM 0 HG1 THR A 44 -10.653 -3.675 3.111 1.00 0.00 H new ATOM 0 HG21 THR A 44 -12.369 -2.459 4.248 1.00 0.00 H new ATOM 0 HG22 THR A 44 -11.849 -1.118 5.297 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.728 -0.963 3.529 1.00 0.00 H new ATOM 628 N SER A 45 -9.090 -0.929 7.000 1.00 0.00 N ATOM 629 CA SER A 45 -9.313 -0.302 8.298 1.00 0.00 C ATOM 630 C SER A 45 -8.654 1.072 8.358 1.00 0.00 C ATOM 631 O SER A 45 -9.242 2.035 8.850 1.00 0.00 O ATOM 632 CB SER A 45 -8.769 -1.191 9.417 1.00 0.00 C ATOM 633 OG SER A 45 -9.674 -1.252 10.506 1.00 0.00 O ATOM 0 H SER A 45 -8.613 -1.830 7.043 1.00 0.00 H new ATOM 0 HA SER A 45 -10.387 -0.176 8.434 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.589 -2.195 9.033 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.809 -0.804 9.759 1.00 0.00 H new ATOM 0 HG SER A 45 -9.304 -1.828 11.207 1.00 0.00 H new ATOM 639 N VAL A 46 -7.427 1.156 7.853 1.00 0.00 N ATOM 640 CA VAL A 46 -6.686 2.412 7.848 1.00 0.00 C ATOM 641 C VAL A 46 -7.366 3.447 6.959 1.00 0.00 C ATOM 642 O VAL A 46 -7.315 4.646 7.235 1.00 0.00 O ATOM 643 CB VAL A 46 -5.238 2.207 7.364 1.00 0.00 C ATOM 644 CG1 VAL A 46 -5.222 1.599 5.970 1.00 0.00 C ATOM 645 CG2 VAL A 46 -4.478 3.525 7.389 1.00 0.00 C ATOM 0 H VAL A 46 -6.925 0.369 7.442 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.670 2.775 8.876 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.741 1.513 8.042 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.191 1.462 5.645 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.728 0.634 5.988 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.735 2.265 5.277 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.457 3.363 7.044 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.972 4.243 6.734 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.460 3.915 8.407 1.00 0.00 H new ATOM 655 N ARG A 47 -8.003 2.976 5.892 1.00 0.00 N ATOM 656 CA ARG A 47 -8.693 3.861 4.961 1.00 0.00 C ATOM 657 C ARG A 47 -10.015 4.345 5.550 1.00 0.00 C ATOM 658 O ARG A 47 -10.451 5.465 5.285 1.00 0.00 O ATOM 659 CB ARG A 47 -8.946 3.143 3.634 1.00 0.00 C ATOM 660 CG ARG A 47 -9.513 4.047 2.552 1.00 0.00 C ATOM 661 CD ARG A 47 -8.486 4.326 1.465 1.00 0.00 C ATOM 662 NE ARG A 47 -8.414 5.746 1.132 1.00 0.00 N ATOM 663 CZ ARG A 47 -7.729 6.634 1.845 1.00 0.00 C ATOM 664 NH1 ARG A 47 -7.061 6.250 2.924 1.00 0.00 N ATOM 665 NH2 ARG A 47 -7.710 7.909 1.478 1.00 0.00 N ATOM 0 H ARG A 47 -8.056 1.986 5.651 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.056 4.727 4.782 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -8.010 2.710 3.281 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -9.636 2.316 3.803 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -10.394 3.580 2.111 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -9.839 4.987 2.996 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -7.506 3.981 1.795 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -8.740 3.756 0.571 1.00 0.00 H new ATOM 0 HE ARG A 47 -8.917 6.074 0.307 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.072 5.271 3.209 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -6.536 6.934 3.469 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -8.222 8.208 0.648 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.184 8.590 2.026 1.00 0.00 H new ATOM 679 N ALA A 48 -10.648 3.492 6.350 1.00 0.00 N ATOM 680 CA ALA A 48 -11.919 3.833 6.978 1.00 0.00 C ATOM 681 C ALA A 48 -11.803 5.120 7.787 1.00 0.00 C ATOM 682 O ALA A 48 -12.792 5.821 8.002 1.00 0.00 O ATOM 683 CB ALA A 48 -12.393 2.691 7.864 1.00 0.00 C ATOM 0 H ALA A 48 -10.301 2.560 6.578 1.00 0.00 H new ATOM 0 HA ALA A 48 -12.654 3.995 6.190 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -13.343 2.959 8.326 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -12.524 1.793 7.261 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -11.652 2.501 8.641 1.00 0.00 H new ATOM 689 N LYS A 49 -10.590 5.426 8.234 1.00 0.00 N ATOM 690 CA LYS A 49 -10.344 6.630 9.020 1.00 0.00 C ATOM 691 C LYS A 49 -10.606 7.883 8.191 1.00 0.00 C ATOM 692 O LYS A 49 -10.968 8.929 8.728 1.00 0.00 O ATOM 693 CB LYS A 49 -8.905 6.639 9.539 1.00 0.00 C ATOM 694 CG LYS A 49 -8.590 5.490 10.481 1.00 0.00 C ATOM 695 CD LYS A 49 -7.799 5.960 11.690 1.00 0.00 C ATOM 696 CE LYS A 49 -7.636 4.850 12.716 1.00 0.00 C ATOM 697 NZ LYS A 49 -6.547 5.146 13.687 1.00 0.00 N ATOM 0 H LYS A 49 -9.761 4.856 8.065 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.029 6.628 9.868 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.222 6.600 8.691 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.720 7.581 10.054 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -9.519 5.024 10.811 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -8.023 4.727 9.948 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.817 6.308 11.370 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -8.305 6.810 12.149 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -8.574 4.712 13.254 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.421 3.912 12.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.468 4.365 14.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.647 5.252 13.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.764 6.028 14.194 1.00 0.00 H new ATOM 711 N ASN A 50 -10.421 7.769 6.880 1.00 0.00 N ATOM 712 CA ASN A 50 -10.638 8.894 5.977 1.00 0.00 C ATOM 713 C ASN A 50 -9.764 10.082 6.368 1.00 0.00 C ATOM 714 O ASN A 50 -10.265 11.175 6.631 1.00 0.00 O ATOM 715 CB ASN A 50 -12.111 9.306 5.987 1.00 0.00 C ATOM 716 CG ASN A 50 -13.046 8.111 5.972 1.00 0.00 C ATOM 717 OD1 ASN A 50 -13.945 8.002 6.805 1.00 0.00 O ATOM 718 ND2 ASN A 50 -12.836 7.208 5.021 1.00 0.00 N ATOM 0 H ASN A 50 -10.122 6.910 6.419 1.00 0.00 H new ATOM 0 HA ASN A 50 -10.362 8.578 4.971 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.311 9.909 6.873 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -12.315 9.935 5.120 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -13.433 6.383 4.960 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -12.078 7.340 4.351 1.00 0.00 H new ATOM 725 N ASP A 51 -8.454 9.860 6.402 1.00 0.00 N ATOM 726 CA ASP A 51 -7.509 10.911 6.759 1.00 0.00 C ATOM 727 C ASP A 51 -6.680 11.330 5.549 1.00 0.00 C ATOM 728 O ASP A 51 -6.056 10.495 4.894 1.00 0.00 O ATOM 729 CB ASP A 51 -6.589 10.439 7.885 1.00 0.00 C ATOM 730 CG ASP A 51 -6.493 11.445 9.016 1.00 0.00 C ATOM 731 OD1 ASP A 51 -5.885 12.516 8.807 1.00 0.00 O ATOM 732 OD2 ASP A 51 -7.027 11.162 10.108 1.00 0.00 O ATOM 0 H ASP A 51 -8.023 8.961 6.186 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.078 11.775 7.104 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -6.957 9.491 8.277 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.593 10.253 7.483 1.00 0.00 H new ATOM 737 N GLN A 52 -6.679 12.627 5.259 1.00 0.00 N ATOM 738 CA GLN A 52 -5.928 13.155 4.126 1.00 0.00 C ATOM 739 C GLN A 52 -4.456 12.767 4.221 1.00 0.00 C ATOM 740 O GLN A 52 -3.760 12.679 3.209 1.00 0.00 O ATOM 741 CB GLN A 52 -6.063 14.677 4.063 1.00 0.00 C ATOM 742 CG GLN A 52 -7.269 15.148 3.265 1.00 0.00 C ATOM 743 CD GLN A 52 -7.365 16.659 3.191 1.00 0.00 C ATOM 744 OE1 GLN A 52 -7.120 17.358 4.174 1.00 0.00 O ATOM 745 NE2 GLN A 52 -7.724 17.172 2.019 1.00 0.00 N ATOM 0 H GLN A 52 -7.189 13.331 5.792 1.00 0.00 H new ATOM 0 HA GLN A 52 -6.341 12.722 3.215 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -6.133 15.070 5.077 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -5.159 15.096 3.621 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -7.213 14.741 2.255 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.177 14.752 3.719 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -7.918 16.555 1.230 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -7.806 18.183 1.908 1.00 0.00 H new ATOM 754 N ARG A 53 -3.987 12.536 5.443 1.00 0.00 N ATOM 755 CA ARG A 53 -2.597 12.160 5.670 1.00 0.00 C ATOM 756 C ARG A 53 -2.299 10.792 5.062 1.00 0.00 C ATOM 757 O ARG A 53 -1.156 10.493 4.713 1.00 0.00 O ATOM 758 CB ARG A 53 -2.290 12.142 7.169 1.00 0.00 C ATOM 759 CG ARG A 53 -2.262 13.523 7.801 1.00 0.00 C ATOM 760 CD ARG A 53 -0.976 14.263 7.468 1.00 0.00 C ATOM 761 NE ARG A 53 -0.893 15.552 8.150 1.00 0.00 N ATOM 762 CZ ARG A 53 0.092 16.422 7.959 1.00 0.00 C ATOM 763 NH1 ARG A 53 1.071 16.145 7.110 1.00 0.00 N ATOM 764 NH2 ARG A 53 0.097 17.575 8.617 1.00 0.00 N ATOM 0 H ARG A 53 -4.550 12.603 6.291 1.00 0.00 H new ATOM 0 HA ARG A 53 -1.961 12.901 5.185 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.039 11.534 7.677 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.326 11.659 7.328 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.117 14.102 7.451 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -2.360 13.431 8.883 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -0.121 13.648 7.750 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.916 14.418 6.391 1.00 0.00 H new ATOM 0 HE ARG A 53 -1.632 15.797 8.809 1.00 0.00 H new ATOM 0 HH11 ARG A 53 1.070 15.261 6.601 1.00 0.00 H new ATOM 0 HH12 ARG A 53 1.826 16.816 6.966 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -0.656 17.793 9.270 1.00 0.00 H new ATOM 0 HH22 ARG A 53 0.854 18.243 8.470 1.00 0.00 H new ATOM 778 N PHE A 54 -3.332 9.966 4.939 1.00 0.00 N ATOM 779 CA PHE A 54 -3.181 8.630 4.375 1.00 0.00 C ATOM 780 C PHE A 54 -3.933 8.509 3.053 1.00 0.00 C ATOM 781 O PHE A 54 -4.551 7.483 2.771 1.00 0.00 O ATOM 782 CB PHE A 54 -3.688 7.577 5.362 1.00 0.00 C ATOM 783 CG PHE A 54 -2.705 7.253 6.450 1.00 0.00 C ATOM 784 CD1 PHE A 54 -1.729 6.288 6.257 1.00 0.00 C ATOM 785 CD2 PHE A 54 -2.757 7.913 7.668 1.00 0.00 C ATOM 786 CE1 PHE A 54 -0.823 5.988 7.256 1.00 0.00 C ATOM 787 CE2 PHE A 54 -1.853 7.617 8.671 1.00 0.00 C ATOM 788 CZ PHE A 54 -0.886 6.653 8.465 1.00 0.00 C ATOM 0 H PHE A 54 -4.284 10.198 5.223 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.121 8.460 4.186 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -4.615 7.931 5.814 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -3.928 6.664 4.816 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.676 5.764 5.314 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -3.512 8.667 7.835 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.067 5.235 7.092 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.903 8.139 9.615 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.180 6.419 9.248 1.00 0.00 H new ATOM 798 N GLU A 55 -3.877 9.566 2.248 1.00 0.00 N ATOM 799 CA GLU A 55 -4.555 9.578 0.957 1.00 0.00 C ATOM 800 C GLU A 55 -3.797 8.734 -0.063 1.00 0.00 C ATOM 801 O GLU A 55 -4.385 8.205 -1.007 1.00 0.00 O ATOM 802 CB GLU A 55 -4.696 11.013 0.444 1.00 0.00 C ATOM 803 CG GLU A 55 -3.371 11.744 0.309 1.00 0.00 C ATOM 804 CD GLU A 55 -3.537 13.162 -0.202 1.00 0.00 C ATOM 805 OE1 GLU A 55 -4.495 13.410 -0.963 1.00 0.00 O ATOM 806 OE2 GLU A 55 -2.709 14.024 0.160 1.00 0.00 O ATOM 0 H GLU A 55 -3.370 10.424 2.467 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.548 9.149 1.092 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -5.192 10.996 -0.526 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.342 11.571 1.123 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -2.873 11.767 1.278 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.722 11.191 -0.370 1.00 0.00 H new ATOM 813 N PHE A 56 -2.488 8.613 0.133 1.00 0.00 N ATOM 814 CA PHE A 56 -1.649 7.835 -0.770 1.00 0.00 C ATOM 815 C PHE A 56 -2.164 6.404 -0.894 1.00 0.00 C ATOM 816 O PHE A 56 -1.931 5.733 -1.901 1.00 0.00 O ATOM 817 CB PHE A 56 -0.201 7.827 -0.275 1.00 0.00 C ATOM 818 CG PHE A 56 -0.035 7.202 1.081 1.00 0.00 C ATOM 819 CD1 PHE A 56 0.084 5.828 1.215 1.00 0.00 C ATOM 820 CD2 PHE A 56 0.002 7.988 2.221 1.00 0.00 C ATOM 821 CE1 PHE A 56 0.237 5.250 2.461 1.00 0.00 C ATOM 822 CE2 PHE A 56 0.156 7.416 3.469 1.00 0.00 C ATOM 823 CZ PHE A 56 0.272 6.045 3.590 1.00 0.00 C ATOM 0 H PHE A 56 -1.986 9.044 0.909 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.687 8.302 -1.754 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.417 7.288 -0.993 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.169 8.852 -0.242 1.00 0.00 H new ATOM 0 HD1 PHE A 56 0.057 5.202 0.336 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.091 9.060 2.133 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.329 4.178 2.552 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.186 8.041 4.350 1.00 0.00 H new ATOM 0 HZ PHE A 56 0.390 5.596 4.565 1.00 0.00 H new ATOM 833 N LEU A 57 -2.864 5.943 0.136 1.00 0.00 N ATOM 834 CA LEU A 57 -3.413 4.591 0.144 1.00 0.00 C ATOM 835 C LEU A 57 -4.434 4.411 -0.974 1.00 0.00 C ATOM 836 O LEU A 57 -4.666 3.297 -1.442 1.00 0.00 O ATOM 837 CB LEU A 57 -4.062 4.291 1.496 1.00 0.00 C ATOM 838 CG LEU A 57 -3.155 3.652 2.549 1.00 0.00 C ATOM 839 CD1 LEU A 57 -3.671 3.948 3.948 1.00 0.00 C ATOM 840 CD2 LEU A 57 -3.052 2.151 2.323 1.00 0.00 C ATOM 0 H LEU A 57 -3.065 6.485 0.976 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.593 3.892 -0.022 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.456 5.223 1.902 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.913 3.631 1.329 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.159 4.083 2.453 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.013 3.485 4.684 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.693 5.026 4.107 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.678 3.545 4.057 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.403 1.713 3.081 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.044 1.704 2.392 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.635 1.960 1.334 1.00 0.00 H new ATOM 852 N GLN A 58 -5.040 5.515 -1.399 1.00 0.00 N ATOM 853 CA GLN A 58 -6.036 5.479 -2.464 1.00 0.00 C ATOM 854 C GLN A 58 -5.465 4.830 -3.720 1.00 0.00 C ATOM 855 O GLN A 58 -4.258 4.842 -3.961 1.00 0.00 O ATOM 856 CB GLN A 58 -6.524 6.893 -2.782 1.00 0.00 C ATOM 857 CG GLN A 58 -7.533 7.428 -1.779 1.00 0.00 C ATOM 858 CD GLN A 58 -8.965 7.114 -2.167 1.00 0.00 C ATOM 859 OE1 GLN A 58 -9.215 6.439 -3.166 1.00 0.00 O ATOM 860 NE2 GLN A 58 -9.913 7.601 -1.376 1.00 0.00 N ATOM 0 H GLN A 58 -4.859 6.445 -1.022 1.00 0.00 H new ATOM 0 HA GLN A 58 -6.879 4.881 -2.119 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -5.667 7.565 -2.816 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -6.973 6.899 -3.775 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -7.325 7.002 -0.798 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -7.413 8.508 -1.690 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -9.660 8.156 -0.558 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -10.895 7.421 -1.586 1.00 0.00 H new ATOM 869 N PRO A 59 -6.352 4.249 -4.542 1.00 0.00 N ATOM 870 CA PRO A 59 -5.960 3.584 -5.788 1.00 0.00 C ATOM 871 C PRO A 59 -5.480 4.572 -6.846 1.00 0.00 C ATOM 872 O PRO A 59 -4.429 4.379 -7.457 1.00 0.00 O ATOM 873 CB PRO A 59 -7.249 2.897 -6.244 1.00 0.00 C ATOM 874 CG PRO A 59 -8.344 3.699 -5.631 1.00 0.00 C ATOM 875 CD PRO A 59 -7.806 4.197 -4.318 1.00 0.00 C ATOM 0 HA PRO A 59 -5.125 2.899 -5.639 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.328 2.885 -7.331 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.284 1.860 -5.911 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.628 4.530 -6.277 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.237 3.091 -5.482 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.209 5.178 -4.065 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.062 3.526 -3.498 1.00 0.00 H new ATOM 883 N TRP A 60 -6.254 5.630 -7.055 1.00 0.00 N ATOM 884 CA TRP A 60 -5.907 6.649 -8.040 1.00 0.00 C ATOM 885 C TRP A 60 -4.558 7.281 -7.716 1.00 0.00 C ATOM 886 O TRP A 60 -3.759 7.555 -8.612 1.00 0.00 O ATOM 887 CB TRP A 60 -6.990 7.727 -8.092 1.00 0.00 C ATOM 888 CG TRP A 60 -7.235 8.388 -6.769 1.00 0.00 C ATOM 889 CD1 TRP A 60 -8.134 8.004 -5.816 1.00 0.00 C ATOM 890 CD2 TRP A 60 -6.574 9.549 -6.256 1.00 0.00 C ATOM 891 NE1 TRP A 60 -8.071 8.857 -4.740 1.00 0.00 N ATOM 892 CE2 TRP A 60 -7.121 9.812 -4.985 1.00 0.00 C ATOM 893 CE3 TRP A 60 -5.571 10.390 -6.745 1.00 0.00 C ATOM 894 CZ2 TRP A 60 -6.699 10.882 -4.200 1.00 0.00 C ATOM 895 CZ3 TRP A 60 -5.153 11.452 -5.965 1.00 0.00 C ATOM 896 CH2 TRP A 60 -5.716 11.690 -4.704 1.00 0.00 C ATOM 0 H TRP A 60 -7.126 5.805 -6.556 1.00 0.00 H new ATOM 0 HA TRP A 60 -5.837 6.168 -9.015 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.703 8.485 -8.821 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.920 7.281 -8.445 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.797 7.155 -5.896 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -8.640 8.789 -3.896 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -5.130 10.213 -7.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -7.132 11.068 -3.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -4.379 12.109 -6.334 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -5.367 12.528 -4.118 1.00 0.00 H new ATOM 907 N HIS A 61 -4.310 7.510 -6.430 1.00 0.00 N ATOM 908 CA HIS A 61 -3.056 8.110 -5.988 1.00 0.00 C ATOM 909 C HIS A 61 -1.861 7.357 -6.564 1.00 0.00 C ATOM 910 O HIS A 61 -1.897 6.135 -6.707 1.00 0.00 O ATOM 911 CB HIS A 61 -2.981 8.119 -4.461 1.00 0.00 C ATOM 912 CG HIS A 61 -2.600 9.449 -3.888 1.00 0.00 C ATOM 913 ND1 HIS A 61 -1.374 10.041 -4.111 1.00 0.00 N ATOM 914 CD2 HIS A 61 -3.291 10.304 -3.099 1.00 0.00 C ATOM 915 CE1 HIS A 61 -1.328 11.202 -3.481 1.00 0.00 C ATOM 916 NE2 HIS A 61 -2.479 11.385 -2.860 1.00 0.00 N ATOM 0 H HIS A 61 -4.961 7.289 -5.676 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.025 9.137 -6.351 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -3.948 7.822 -4.056 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -2.257 7.372 -4.137 1.00 0.00 H new ATOM 0 HD1 HIS A 61 -0.621 9.645 -4.674 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -4.295 10.162 -2.726 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -0.491 11.885 -3.475 1.00 0.00 H new ATOM 924 N GLN A 62 -0.805 8.094 -6.893 1.00 0.00 N ATOM 925 CA GLN A 62 0.400 7.495 -7.455 1.00 0.00 C ATOM 926 C GLN A 62 1.284 6.918 -6.354 1.00 0.00 C ATOM 927 O GLN A 62 1.913 5.875 -6.532 1.00 0.00 O ATOM 928 CB GLN A 62 1.181 8.532 -8.263 1.00 0.00 C ATOM 929 CG GLN A 62 1.553 9.771 -7.465 1.00 0.00 C ATOM 930 CD GLN A 62 2.383 10.754 -8.267 1.00 0.00 C ATOM 931 OE1 GLN A 62 2.295 10.802 -9.494 1.00 0.00 O ATOM 932 NE2 GLN A 62 3.195 11.545 -7.576 1.00 0.00 N ATOM 0 H GLN A 62 -0.759 9.107 -6.780 1.00 0.00 H new ATOM 0 HA GLN A 62 0.098 6.683 -8.116 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.091 8.071 -8.647 1.00 0.00 H new ATOM 0 HB3 GLN A 62 0.586 8.831 -9.126 1.00 0.00 H new ATOM 0 HG2 GLN A 62 0.644 10.264 -7.122 1.00 0.00 H new ATOM 0 HG3 GLN A 62 2.109 9.473 -6.576 1.00 0.00 H new ATOM 0 HE21 GLN A 62 3.236 11.471 -6.560 1.00 0.00 H new ATOM 0 HE22 GLN A 62 3.778 12.227 -8.062 1.00 0.00 H new ATOM 941 N TYR A 63 1.329 7.604 -5.218 1.00 0.00 N ATOM 942 CA TYR A 63 2.139 7.162 -4.089 1.00 0.00 C ATOM 943 C TYR A 63 1.779 5.735 -3.687 1.00 0.00 C ATOM 944 O TYR A 63 2.601 5.010 -3.127 1.00 0.00 O ATOM 945 CB TYR A 63 1.950 8.102 -2.898 1.00 0.00 C ATOM 946 CG TYR A 63 2.558 9.471 -3.105 1.00 0.00 C ATOM 947 CD1 TYR A 63 3.821 9.614 -3.667 1.00 0.00 C ATOM 948 CD2 TYR A 63 1.871 10.621 -2.738 1.00 0.00 C ATOM 949 CE1 TYR A 63 4.381 10.862 -3.858 1.00 0.00 C ATOM 950 CE2 TYR A 63 2.422 11.874 -2.926 1.00 0.00 C ATOM 951 CZ TYR A 63 3.677 11.989 -3.486 1.00 0.00 C ATOM 952 OH TYR A 63 4.231 13.235 -3.674 1.00 0.00 O ATOM 0 H TYR A 63 0.814 8.469 -5.054 1.00 0.00 H new ATOM 0 HA TYR A 63 3.185 7.182 -4.395 1.00 0.00 H new ATOM 0 HB2 TYR A 63 0.884 8.213 -2.699 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.394 7.647 -2.013 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.374 8.734 -3.960 1.00 0.00 H new ATOM 0 HD2 TYR A 63 0.889 10.534 -2.298 1.00 0.00 H new ATOM 0 HE1 TYR A 63 5.364 10.955 -4.296 1.00 0.00 H new ATOM 0 HE2 TYR A 63 1.873 12.758 -2.636 1.00 0.00 H new ATOM 0 HH TYR A 63 3.606 13.922 -3.360 1.00 0.00 H new ATOM 962 N ASN A 64 0.544 5.339 -3.976 1.00 0.00 N ATOM 963 CA ASN A 64 0.074 3.998 -3.645 1.00 0.00 C ATOM 964 C ASN A 64 1.035 2.938 -4.174 1.00 0.00 C ATOM 965 O ASN A 64 1.193 1.875 -3.575 1.00 0.00 O ATOM 966 CB ASN A 64 -1.324 3.769 -4.223 1.00 0.00 C ATOM 967 CG ASN A 64 -1.928 2.453 -3.770 1.00 0.00 C ATOM 968 OD1 ASN A 64 -2.059 1.515 -4.557 1.00 0.00 O ATOM 969 ND2 ASN A 64 -2.299 2.379 -2.497 1.00 0.00 N ATOM 0 H ASN A 64 -0.149 5.927 -4.438 1.00 0.00 H new ATOM 0 HA ASN A 64 0.030 3.913 -2.559 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -1.977 4.588 -3.922 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -1.272 3.786 -5.312 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -2.712 1.519 -2.135 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -2.171 3.182 -1.881 1.00 0.00 H new ATOM 976 N ALA A 65 1.676 3.237 -5.299 1.00 0.00 N ATOM 977 CA ALA A 65 2.624 2.312 -5.907 1.00 0.00 C ATOM 978 C ALA A 65 3.788 2.021 -4.966 1.00 0.00 C ATOM 979 O ALA A 65 4.177 0.867 -4.782 1.00 0.00 O ATOM 980 CB ALA A 65 3.136 2.872 -7.226 1.00 0.00 C ATOM 0 H ALA A 65 1.556 4.113 -5.808 1.00 0.00 H new ATOM 0 HA ALA A 65 2.105 1.374 -6.101 1.00 0.00 H new ATOM 0 HB1 ALA A 65 3.843 2.171 -7.669 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.298 3.022 -7.907 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.634 3.825 -7.048 1.00 0.00 H new ATOM 986 N TYR A 66 4.340 3.073 -4.373 1.00 0.00 N ATOM 987 CA TYR A 66 5.462 2.930 -3.453 1.00 0.00 C ATOM 988 C TYR A 66 5.091 2.033 -2.276 1.00 0.00 C ATOM 989 O TYR A 66 5.947 1.362 -1.699 1.00 0.00 O ATOM 990 CB TYR A 66 5.907 4.302 -2.942 1.00 0.00 C ATOM 991 CG TYR A 66 7.135 4.250 -2.061 1.00 0.00 C ATOM 992 CD1 TYR A 66 8.393 4.013 -2.602 1.00 0.00 C ATOM 993 CD2 TYR A 66 7.037 4.438 -0.688 1.00 0.00 C ATOM 994 CE1 TYR A 66 9.517 3.964 -1.800 1.00 0.00 C ATOM 995 CE2 TYR A 66 8.156 4.392 0.121 1.00 0.00 C ATOM 996 CZ TYR A 66 9.394 4.155 -0.440 1.00 0.00 C ATOM 997 OH TYR A 66 10.511 4.107 0.362 1.00 0.00 O ATOM 0 H TYR A 66 4.029 4.034 -4.513 1.00 0.00 H new ATOM 0 HA TYR A 66 6.286 2.466 -3.995 1.00 0.00 H new ATOM 0 HB2 TYR A 66 6.109 4.950 -3.795 1.00 0.00 H new ATOM 0 HB3 TYR A 66 5.088 4.756 -2.384 1.00 0.00 H new ATOM 0 HD1 TYR A 66 8.494 3.865 -3.667 1.00 0.00 H new ATOM 0 HD2 TYR A 66 6.069 4.623 -0.245 1.00 0.00 H new ATOM 0 HE1 TYR A 66 10.487 3.777 -2.236 1.00 0.00 H new ATOM 0 HE2 TYR A 66 8.062 4.541 1.187 1.00 0.00 H new ATOM 0 HH TYR A 66 10.243 4.183 1.301 1.00 0.00 H new ATOM 1007 N TYR A 67 3.810 2.026 -1.927 1.00 0.00 N ATOM 1008 CA TYR A 67 3.324 1.213 -0.819 1.00 0.00 C ATOM 1009 C TYR A 67 3.303 -0.266 -1.196 1.00 0.00 C ATOM 1010 O TYR A 67 3.651 -1.127 -0.389 1.00 0.00 O ATOM 1011 CB TYR A 67 1.922 1.664 -0.403 1.00 0.00 C ATOM 1012 CG TYR A 67 1.263 0.746 0.601 1.00 0.00 C ATOM 1013 CD1 TYR A 67 0.488 -0.329 0.184 1.00 0.00 C ATOM 1014 CD2 TYR A 67 1.415 0.954 1.966 1.00 0.00 C ATOM 1015 CE1 TYR A 67 -0.117 -1.170 1.098 1.00 0.00 C ATOM 1016 CE2 TYR A 67 0.815 0.117 2.887 1.00 0.00 C ATOM 1017 CZ TYR A 67 0.050 -0.943 2.448 1.00 0.00 C ATOM 1018 OH TYR A 67 -0.551 -1.778 3.362 1.00 0.00 O ATOM 0 H TYR A 67 3.089 2.574 -2.396 1.00 0.00 H new ATOM 0 HA TYR A 67 4.006 1.346 0.021 1.00 0.00 H new ATOM 0 HB2 TYR A 67 1.983 2.667 0.020 1.00 0.00 H new ATOM 0 HB3 TYR A 67 1.292 1.730 -1.290 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.356 -0.510 -0.872 1.00 0.00 H new ATOM 0 HD2 TYR A 67 2.012 1.784 2.313 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -0.717 -2.001 0.757 1.00 0.00 H new ATOM 0 HE2 TYR A 67 0.944 0.292 3.945 1.00 0.00 H new ATOM 0 HH TYR A 67 -1.521 -1.768 3.226 1.00 0.00 H new ATOM 1028 N GLU A 68 2.892 -0.550 -2.428 1.00 0.00 N ATOM 1029 CA GLU A 68 2.825 -1.923 -2.912 1.00 0.00 C ATOM 1030 C GLU A 68 4.220 -2.536 -3.006 1.00 0.00 C ATOM 1031 O GLU A 68 4.389 -3.747 -2.867 1.00 0.00 O ATOM 1032 CB GLU A 68 2.142 -1.973 -4.280 1.00 0.00 C ATOM 1033 CG GLU A 68 0.625 -2.004 -4.203 1.00 0.00 C ATOM 1034 CD GLU A 68 0.035 -3.262 -4.809 1.00 0.00 C ATOM 1035 OE1 GLU A 68 0.204 -3.469 -6.029 1.00 0.00 O ATOM 1036 OE2 GLU A 68 -0.594 -4.041 -4.063 1.00 0.00 O ATOM 0 H GLU A 68 2.601 0.152 -3.108 1.00 0.00 H new ATOM 0 HA GLU A 68 2.239 -2.503 -2.200 1.00 0.00 H new ATOM 0 HB2 GLU A 68 2.450 -1.105 -4.862 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.488 -2.856 -4.817 1.00 0.00 H new ATOM 0 HG2 GLU A 68 0.316 -1.928 -3.160 1.00 0.00 H new ATOM 0 HG3 GLU A 68 0.221 -1.133 -4.719 1.00 0.00 H new ATOM 1043 N PHE A 69 5.217 -1.689 -3.242 1.00 0.00 N ATOM 1044 CA PHE A 69 6.597 -2.146 -3.356 1.00 0.00 C ATOM 1045 C PHE A 69 7.181 -2.461 -1.981 1.00 0.00 C ATOM 1046 O PHE A 69 7.559 -3.598 -1.700 1.00 0.00 O ATOM 1047 CB PHE A 69 7.451 -1.086 -4.055 1.00 0.00 C ATOM 1048 CG PHE A 69 8.897 -1.473 -4.185 1.00 0.00 C ATOM 1049 CD1 PHE A 69 9.799 -1.185 -3.174 1.00 0.00 C ATOM 1050 CD2 PHE A 69 9.354 -2.124 -5.320 1.00 0.00 C ATOM 1051 CE1 PHE A 69 11.130 -1.538 -3.292 1.00 0.00 C ATOM 1052 CE2 PHE A 69 10.684 -2.481 -5.443 1.00 0.00 C ATOM 1053 CZ PHE A 69 11.572 -2.188 -4.428 1.00 0.00 C ATOM 0 H PHE A 69 5.095 -0.683 -3.358 1.00 0.00 H new ATOM 0 HA PHE A 69 6.604 -3.059 -3.952 1.00 0.00 H new ATOM 0 HB2 PHE A 69 7.042 -0.898 -5.048 1.00 0.00 H new ATOM 0 HB3 PHE A 69 7.382 -0.151 -3.500 1.00 0.00 H new ATOM 0 HD1 PHE A 69 9.458 -0.679 -2.283 1.00 0.00 H new ATOM 0 HD2 PHE A 69 8.663 -2.355 -6.117 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.824 -1.306 -2.497 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.028 -2.989 -6.332 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.611 -2.467 -4.522 1.00 0.00 H new ATOM 1063 N LYS A 70 7.251 -1.444 -1.129 1.00 0.00 N ATOM 1064 CA LYS A 70 7.788 -1.610 0.217 1.00 0.00 C ATOM 1065 C LYS A 70 7.083 -2.748 0.948 1.00 0.00 C ATOM 1066 O LYS A 70 7.722 -3.568 1.607 1.00 0.00 O ATOM 1067 CB LYS A 70 7.639 -0.310 1.011 1.00 0.00 C ATOM 1068 CG LYS A 70 8.475 -0.273 2.279 1.00 0.00 C ATOM 1069 CD LYS A 70 9.946 -0.053 1.971 1.00 0.00 C ATOM 1070 CE LYS A 70 10.726 0.330 3.220 1.00 0.00 C ATOM 1071 NZ LYS A 70 11.755 -0.689 3.566 1.00 0.00 N ATOM 0 H LYS A 70 6.943 -0.496 -1.346 1.00 0.00 H new ATOM 0 HA LYS A 70 8.846 -1.858 0.131 1.00 0.00 H new ATOM 0 HB2 LYS A 70 7.921 0.529 0.375 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.590 -0.172 1.273 1.00 0.00 H new ATOM 0 HG2 LYS A 70 8.115 0.524 2.930 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.353 -1.209 2.824 1.00 0.00 H new ATOM 0 HD2 LYS A 70 10.369 -0.961 1.541 1.00 0.00 H new ATOM 0 HD3 LYS A 70 10.049 0.732 1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 70 11.208 1.295 3.065 1.00 0.00 H new ATOM 0 HE3 LYS A 70 10.037 0.449 4.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 12.264 -0.391 4.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 11.293 -1.604 3.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 12.428 -0.784 2.779 1.00 0.00 H new ATOM 1085 N LYS A 71 5.760 -2.793 0.826 1.00 0.00 N ATOM 1086 CA LYS A 71 4.967 -3.832 1.472 1.00 0.00 C ATOM 1087 C LYS A 71 5.493 -5.219 1.117 1.00 0.00 C ATOM 1088 O LYS A 71 5.459 -6.134 1.938 1.00 0.00 O ATOM 1089 CB LYS A 71 3.498 -3.711 1.061 1.00 0.00 C ATOM 1090 CG LYS A 71 2.599 -4.753 1.703 1.00 0.00 C ATOM 1091 CD LYS A 71 1.136 -4.345 1.636 1.00 0.00 C ATOM 1092 CE LYS A 71 0.598 -4.434 0.216 1.00 0.00 C ATOM 1093 NZ LYS A 71 -0.649 -5.245 0.145 1.00 0.00 N ATOM 0 H LYS A 71 5.215 -2.122 0.285 1.00 0.00 H new ATOM 0 HA LYS A 71 5.048 -3.698 2.551 1.00 0.00 H new ATOM 0 HB2 LYS A 71 3.136 -2.718 1.326 1.00 0.00 H new ATOM 0 HB3 LYS A 71 3.424 -3.798 -0.023 1.00 0.00 H new ATOM 0 HG2 LYS A 71 2.734 -5.711 1.200 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.891 -4.895 2.744 1.00 0.00 H new ATOM 0 HD2 LYS A 71 0.547 -4.988 2.290 1.00 0.00 H new ATOM 0 HD3 LYS A 71 1.024 -3.326 2.006 1.00 0.00 H new ATOM 0 HE2 LYS A 71 0.401 -3.431 -0.161 1.00 0.00 H new ATOM 0 HE3 LYS A 71 1.355 -4.875 -0.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 -0.835 -5.510 -0.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 -0.537 -6.105 0.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 -1.447 -4.687 0.510 1.00 0.00 H new ATOM 1107 N GLN A 72 5.981 -5.365 -0.111 1.00 0.00 N ATOM 1108 CA GLN A 72 6.515 -6.640 -0.574 1.00 0.00 C ATOM 1109 C GLN A 72 7.790 -7.002 0.181 1.00 0.00 C ATOM 1110 O GLN A 72 8.083 -8.178 0.396 1.00 0.00 O ATOM 1111 CB GLN A 72 6.795 -6.585 -2.076 1.00 0.00 C ATOM 1112 CG GLN A 72 6.520 -7.895 -2.795 1.00 0.00 C ATOM 1113 CD GLN A 72 6.619 -7.766 -4.303 1.00 0.00 C ATOM 1114 OE1 GLN A 72 7.559 -8.267 -4.920 1.00 0.00 O ATOM 1115 NE2 GLN A 72 5.646 -7.092 -4.904 1.00 0.00 N ATOM 0 H GLN A 72 6.017 -4.616 -0.803 1.00 0.00 H new ATOM 0 HA GLN A 72 5.768 -7.410 -0.380 1.00 0.00 H new ATOM 0 HB2 GLN A 72 6.184 -5.800 -2.522 1.00 0.00 H new ATOM 0 HB3 GLN A 72 7.837 -6.306 -2.233 1.00 0.00 H new ATOM 0 HG2 GLN A 72 7.228 -8.649 -2.452 1.00 0.00 H new ATOM 0 HG3 GLN A 72 5.524 -8.249 -2.529 1.00 0.00 H new ATOM 0 HE21 GLN A 72 4.886 -6.693 -4.353 1.00 0.00 H new ATOM 0 HE22 GLN A 72 5.658 -6.973 -5.917 1.00 0.00 H new ATOM 1124 N PHE A 73 8.545 -5.984 0.579 1.00 0.00 N ATOM 1125 CA PHE A 73 9.790 -6.195 1.308 1.00 0.00 C ATOM 1126 C PHE A 73 9.512 -6.648 2.739 1.00 0.00 C ATOM 1127 O PHE A 73 10.103 -7.614 3.221 1.00 0.00 O ATOM 1128 CB PHE A 73 10.622 -4.911 1.321 1.00 0.00 C ATOM 1129 CG PHE A 73 11.839 -4.993 2.198 1.00 0.00 C ATOM 1130 CD1 PHE A 73 13.000 -5.596 1.741 1.00 0.00 C ATOM 1131 CD2 PHE A 73 11.821 -4.468 3.480 1.00 0.00 C ATOM 1132 CE1 PHE A 73 14.120 -5.673 2.547 1.00 0.00 C ATOM 1133 CE2 PHE A 73 12.938 -4.542 4.290 1.00 0.00 C ATOM 1134 CZ PHE A 73 14.090 -5.145 3.823 1.00 0.00 C ATOM 0 H PHE A 73 8.317 -5.005 0.409 1.00 0.00 H new ATOM 0 HA PHE A 73 10.351 -6.979 0.799 1.00 0.00 H new ATOM 0 HB2 PHE A 73 10.933 -4.679 0.302 1.00 0.00 H new ATOM 0 HB3 PHE A 73 9.996 -4.085 1.659 1.00 0.00 H new ATOM 0 HD1 PHE A 73 13.030 -6.010 0.744 1.00 0.00 H new ATOM 0 HD2 PHE A 73 10.923 -3.995 3.851 1.00 0.00 H new ATOM 0 HE1 PHE A 73 15.019 -6.146 2.179 1.00 0.00 H new ATOM 0 HE2 PHE A 73 12.911 -4.129 5.287 1.00 0.00 H new ATOM 0 HZ PHE A 73 14.965 -5.203 4.454 1.00 0.00 H new ATOM 1144 N PHE A 74 8.610 -5.942 3.412 1.00 0.00 N ATOM 1145 CA PHE A 74 8.254 -6.270 4.788 1.00 0.00 C ATOM 1146 C PHE A 74 7.502 -7.596 4.854 1.00 0.00 C ATOM 1147 O PHE A 74 7.546 -8.298 5.865 1.00 0.00 O ATOM 1148 CB PHE A 74 7.400 -5.155 5.396 1.00 0.00 C ATOM 1149 CG PHE A 74 8.189 -3.935 5.775 1.00 0.00 C ATOM 1150 CD1 PHE A 74 9.251 -4.028 6.661 1.00 0.00 C ATOM 1151 CD2 PHE A 74 7.870 -2.695 5.247 1.00 0.00 C ATOM 1152 CE1 PHE A 74 9.979 -2.907 7.013 1.00 0.00 C ATOM 1153 CE2 PHE A 74 8.595 -1.570 5.594 1.00 0.00 C ATOM 1154 CZ PHE A 74 9.650 -1.677 6.479 1.00 0.00 C ATOM 0 H PHE A 74 8.112 -5.139 3.027 1.00 0.00 H new ATOM 0 HA PHE A 74 9.175 -6.366 5.362 1.00 0.00 H new ATOM 0 HB2 PHE A 74 6.627 -4.871 4.683 1.00 0.00 H new ATOM 0 HB3 PHE A 74 6.892 -5.539 6.281 1.00 0.00 H new ATOM 0 HD1 PHE A 74 9.513 -4.988 7.081 1.00 0.00 H new ATOM 0 HD2 PHE A 74 7.045 -2.606 4.556 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.804 -2.993 7.705 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.337 -0.609 5.174 1.00 0.00 H new ATOM 0 HZ PHE A 74 10.217 -0.800 6.753 1.00 0.00 H new ATOM 1164 N LEU A 75 6.812 -7.932 3.770 1.00 0.00 N ATOM 1165 CA LEU A 75 6.048 -9.173 3.704 1.00 0.00 C ATOM 1166 C LEU A 75 6.976 -10.384 3.709 1.00 0.00 C ATOM 1167 O LEU A 75 6.884 -11.244 4.584 1.00 0.00 O ATOM 1168 CB LEU A 75 5.175 -9.191 2.448 1.00 0.00 C ATOM 1169 CG LEU A 75 3.779 -8.584 2.593 1.00 0.00 C ATOM 1170 CD1 LEU A 75 3.178 -8.295 1.226 1.00 0.00 C ATOM 1171 CD2 LEU A 75 2.874 -9.511 3.391 1.00 0.00 C ATOM 0 H LEU A 75 6.766 -7.363 2.925 1.00 0.00 H new ATOM 0 HA LEU A 75 5.408 -9.225 4.585 1.00 0.00 H new ATOM 0 HB2 LEU A 75 5.701 -8.657 1.656 1.00 0.00 H new ATOM 0 HB3 LEU A 75 5.068 -10.225 2.119 1.00 0.00 H new ATOM 0 HG LEU A 75 3.868 -7.642 3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 75 2.185 -7.863 1.349 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.815 -7.592 0.690 1.00 0.00 H new ATOM 0 HD13 LEU A 75 3.103 -9.222 0.658 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.885 -9.063 3.484 1.00 0.00 H new ATOM 0 HD22 LEU A 75 2.791 -10.469 2.878 1.00 0.00 H new ATOM 0 HD23 LEU A 75 3.297 -9.666 4.384 1.00 0.00 H new