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 Set 1.1: A 25 GLN : amide:sc= -0.0713 K(o=-0.14,f=1.2) USER MOD Set 1.2: A 66 TYR OH : rot -158:sc= -0.0701 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= -0.211 X(o=-0.21,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 X(o=0,f=-0.034) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 GLN : amide:sc= -0.355 K(o=-0.35,f=-1.9!) USER MOD Single : A 61 HIS : no HD1:sc= -2.93 K(o=-2.9,f=-1.3) USER MOD Single : A 62 GLN : amide:sc= -0.301 K(o=-0.3,f=-1.5) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -0.482 X(o=-0.48,f=-0.025) USER MOD Single : A 67 TYR OH : rot 180:sc= -2.44! USER MOD Single : A 70 LYS NZ :NH3+ -122:sc= 0.676 (180deg=0.095) USER MOD Single : A 71 LYS NZ :NH3+ -138:sc= 0.00225 (180deg=-0.0327) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 180 N ILE A 17 6.727 3.623 -10.359 1.00 0.00 N ATOM 181 CA ILE A 17 6.749 4.162 -9.005 1.00 0.00 C ATOM 182 C ILE A 17 7.502 5.487 -8.953 1.00 0.00 C ATOM 183 O ILE A 17 8.527 5.656 -9.615 1.00 0.00 O ATOM 184 CB ILE A 17 7.398 3.176 -8.016 1.00 0.00 C ATOM 185 CG1 ILE A 17 6.666 1.833 -8.047 1.00 0.00 C ATOM 186 CG2 ILE A 17 7.393 3.756 -6.610 1.00 0.00 C ATOM 187 CD1 ILE A 17 7.268 0.795 -7.126 1.00 0.00 C ATOM 0 HA ILE A 17 5.711 4.325 -8.714 1.00 0.00 H new ATOM 0 HB ILE A 17 8.433 3.011 -8.316 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.623 1.990 -7.771 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.672 1.449 -9.067 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.855 3.047 -5.922 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.954 4.690 -6.600 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.366 3.947 -6.299 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.698 -0.131 -7.200 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.302 0.609 -7.415 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.238 1.159 -6.099 1.00 0.00 H new ATOM 199 N ILE A 18 6.989 6.422 -8.161 1.00 0.00 N ATOM 200 CA ILE A 18 7.616 7.731 -8.021 1.00 0.00 C ATOM 201 C ILE A 18 8.218 7.906 -6.631 1.00 0.00 C ATOM 202 O ILE A 18 7.587 7.619 -5.613 1.00 0.00 O ATOM 203 CB ILE A 18 6.609 8.868 -8.278 1.00 0.00 C ATOM 204 CG1 ILE A 18 5.974 8.712 -9.661 1.00 0.00 C ATOM 205 CG2 ILE A 18 7.294 10.220 -8.153 1.00 0.00 C ATOM 206 CD1 ILE A 18 4.938 9.770 -9.973 1.00 0.00 C ATOM 0 H ILE A 18 6.142 6.298 -7.607 1.00 0.00 H new ATOM 0 HA ILE A 18 8.409 7.783 -8.767 1.00 0.00 H new ATOM 0 HB ILE A 18 5.820 8.812 -7.528 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.758 8.748 -10.418 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.509 7.728 -9.730 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.570 11.013 -8.337 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.704 10.329 -7.149 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.100 10.288 -8.883 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.530 9.597 -10.969 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.135 9.720 -9.238 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.402 10.756 -9.937 1.00 0.00 H new ATOM 218 N PRO A 19 9.468 8.390 -6.584 1.00 0.00 N ATOM 219 CA PRO A 19 10.183 8.616 -5.324 1.00 0.00 C ATOM 220 C PRO A 19 9.599 9.778 -4.527 1.00 0.00 C ATOM 221 O PRO A 19 9.819 10.948 -4.838 1.00 0.00 O ATOM 222 CB PRO A 19 11.608 8.942 -5.778 1.00 0.00 C ATOM 223 CG PRO A 19 11.451 9.482 -7.158 1.00 0.00 C ATOM 224 CD PRO A 19 10.280 8.753 -7.757 1.00 0.00 C ATOM 0 HA PRO A 19 10.120 7.755 -4.659 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.077 9.672 -5.118 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.239 8.053 -5.770 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.273 10.557 -7.138 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.354 9.319 -7.746 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.725 9.385 -8.450 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.598 7.872 -8.314 1.00 0.00 H new ATOM 232 N PRO A 20 8.836 9.449 -3.474 1.00 0.00 N ATOM 233 CA PRO A 20 8.205 10.452 -2.610 1.00 0.00 C ATOM 234 C PRO A 20 9.222 11.208 -1.762 1.00 0.00 C ATOM 235 O PRO A 20 10.387 10.824 -1.656 1.00 0.00 O ATOM 236 CB PRO A 20 7.279 9.620 -1.719 1.00 0.00 C ATOM 237 CG PRO A 20 7.894 8.263 -1.696 1.00 0.00 C ATOM 238 CD PRO A 20 8.531 8.074 -3.045 1.00 0.00 C ATOM 0 HA PRO A 20 7.688 11.220 -3.186 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.211 10.041 -0.716 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.266 9.589 -2.121 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.635 8.184 -0.900 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.142 7.497 -1.509 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.432 7.464 -2.982 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.857 7.576 -3.742 1.00 0.00 H new ATOM 246 N PRO A 21 8.774 12.310 -1.142 1.00 0.00 N ATOM 247 CA PRO A 21 9.630 13.143 -0.291 1.00 0.00 C ATOM 248 C PRO A 21 10.008 12.445 1.011 1.00 0.00 C ATOM 249 O PRO A 21 9.429 11.426 1.388 1.00 0.00 O ATOM 250 CB PRO A 21 8.760 14.370 -0.007 1.00 0.00 C ATOM 251 CG PRO A 21 7.359 13.884 -0.154 1.00 0.00 C ATOM 252 CD PRO A 21 7.398 12.827 -1.223 1.00 0.00 C ATOM 0 HA PRO A 21 10.579 13.378 -0.773 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.941 14.760 0.995 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.974 15.178 -0.707 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.987 13.475 0.786 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.691 14.698 -0.434 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.663 12.043 -1.040 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.182 13.243 -2.207 1.00 0.00 H new ATOM 260 N PRO A 22 11.002 13.004 1.716 1.00 0.00 N ATOM 261 CA PRO A 22 11.478 12.452 2.988 1.00 0.00 C ATOM 262 C PRO A 22 10.459 12.616 4.109 1.00 0.00 C ATOM 263 O PRO A 22 10.590 12.012 5.174 1.00 0.00 O ATOM 264 CB PRO A 22 12.735 13.275 3.283 1.00 0.00 C ATOM 265 CG PRO A 22 12.523 14.562 2.562 1.00 0.00 C ATOM 266 CD PRO A 22 11.737 14.220 1.327 1.00 0.00 C ATOM 0 HA PRO A 22 11.659 11.379 2.924 1.00 0.00 H new ATOM 0 HB2 PRO A 22 12.860 13.437 4.354 1.00 0.00 H new ATOM 0 HB3 PRO A 22 13.633 12.767 2.931 1.00 0.00 H new ATOM 0 HG2 PRO A 22 11.981 15.274 3.185 1.00 0.00 H new ATOM 0 HG3 PRO A 22 13.475 15.026 2.303 1.00 0.00 H new ATOM 0 HD2 PRO A 22 11.060 15.026 1.046 1.00 0.00 H new ATOM 0 HD3 PRO A 22 12.389 14.039 0.473 1.00 0.00 H new ATOM 274 N ASP A 23 9.443 13.437 3.864 1.00 0.00 N ATOM 275 CA ASP A 23 8.400 13.679 4.853 1.00 0.00 C ATOM 276 C ASP A 23 7.310 12.615 4.765 1.00 0.00 C ATOM 277 O ASP A 23 6.615 12.340 5.743 1.00 0.00 O ATOM 278 CB ASP A 23 7.791 15.068 4.655 1.00 0.00 C ATOM 279 CG ASP A 23 6.449 15.216 5.344 1.00 0.00 C ATOM 280 OD1 ASP A 23 5.436 14.757 4.775 1.00 0.00 O ATOM 281 OD2 ASP A 23 6.411 15.790 6.452 1.00 0.00 O ATOM 0 H ASP A 23 9.320 13.946 2.989 1.00 0.00 H new ATOM 0 HA ASP A 23 8.854 13.628 5.843 1.00 0.00 H new ATOM 0 HB2 ASP A 23 8.479 15.821 5.040 1.00 0.00 H new ATOM 0 HB3 ASP A 23 7.672 15.260 3.589 1.00 0.00 H new ATOM 286 N VAL A 24 7.165 12.020 3.585 1.00 0.00 N ATOM 287 CA VAL A 24 6.159 10.987 3.369 1.00 0.00 C ATOM 288 C VAL A 24 6.801 9.607 3.270 1.00 0.00 C ATOM 289 O VAL A 24 6.150 8.591 3.509 1.00 0.00 O ATOM 290 CB VAL A 24 5.346 11.255 2.088 1.00 0.00 C ATOM 291 CG1 VAL A 24 4.207 10.255 1.960 1.00 0.00 C ATOM 292 CG2 VAL A 24 4.817 12.681 2.082 1.00 0.00 C ATOM 0 H VAL A 24 7.731 12.236 2.764 1.00 0.00 H new ATOM 0 HA VAL A 24 5.489 11.013 4.228 1.00 0.00 H new ATOM 0 HB VAL A 24 6.004 11.132 1.228 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.644 10.460 1.050 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.613 9.244 1.916 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.547 10.343 2.823 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.245 12.853 1.170 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.173 12.834 2.948 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.653 13.379 2.123 1.00 0.00 H new ATOM 302 N GLN A 25 8.083 9.581 2.918 1.00 0.00 N ATOM 303 CA GLN A 25 8.813 8.326 2.788 1.00 0.00 C ATOM 304 C GLN A 25 8.658 7.473 4.043 1.00 0.00 C ATOM 305 O GLN A 25 8.214 6.326 3.993 1.00 0.00 O ATOM 306 CB GLN A 25 10.294 8.598 2.522 1.00 0.00 C ATOM 307 CG GLN A 25 10.761 8.137 1.150 1.00 0.00 C ATOM 308 CD GLN A 25 11.869 7.105 1.227 1.00 0.00 C ATOM 309 OE1 GLN A 25 12.964 7.313 0.704 1.00 0.00 O ATOM 310 NE2 GLN A 25 11.589 5.984 1.881 1.00 0.00 N ATOM 0 H GLN A 25 8.637 10.414 2.718 1.00 0.00 H new ATOM 0 HA GLN A 25 8.394 7.778 1.944 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.482 9.667 2.620 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.890 8.098 3.286 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.916 7.717 0.605 1.00 0.00 H new ATOM 0 HG3 GLN A 25 11.111 8.998 0.581 1.00 0.00 H new ATOM 0 HE21 GLN A 25 10.668 5.854 2.299 1.00 0.00 H new ATOM 0 HE22 GLN A 25 12.295 5.253 1.965 1.00 0.00 H new ATOM 319 N PRO A 26 9.032 8.045 5.197 1.00 0.00 N ATOM 320 CA PRO A 26 8.944 7.355 6.488 1.00 0.00 C ATOM 321 C PRO A 26 7.502 7.156 6.941 1.00 0.00 C ATOM 322 O PRO A 26 7.229 6.368 7.847 1.00 0.00 O ATOM 323 CB PRO A 26 9.680 8.297 7.444 1.00 0.00 C ATOM 324 CG PRO A 26 9.562 9.643 6.817 1.00 0.00 C ATOM 325 CD PRO A 26 9.570 9.409 5.331 1.00 0.00 C ATOM 0 HA PRO A 26 9.369 6.352 6.445 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.231 8.282 8.437 1.00 0.00 H new ATOM 0 HB3 PRO A 26 10.724 8.005 7.561 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.643 10.140 7.129 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.390 10.287 7.115 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.952 10.138 4.806 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.576 9.487 4.917 1.00 0.00 H new ATOM 333 N VAL A 27 6.582 7.874 6.305 1.00 0.00 N ATOM 334 CA VAL A 27 5.167 7.775 6.642 1.00 0.00 C ATOM 335 C VAL A 27 4.516 6.589 5.939 1.00 0.00 C ATOM 336 O VAL A 27 3.513 6.051 6.407 1.00 0.00 O ATOM 337 CB VAL A 27 4.408 9.061 6.264 1.00 0.00 C ATOM 338 CG1 VAL A 27 2.929 8.924 6.591 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.011 10.263 6.975 1.00 0.00 C ATOM 0 H VAL A 27 6.791 8.531 5.553 1.00 0.00 H new ATOM 0 HA VAL A 27 5.109 7.631 7.721 1.00 0.00 H new ATOM 0 HB VAL A 27 4.504 9.217 5.190 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.409 9.842 6.317 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.509 8.088 6.032 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.808 8.743 7.659 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.463 11.163 6.697 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.947 10.118 8.053 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.056 10.371 6.685 1.00 0.00 H new ATOM 349 N ILE A 28 5.095 6.186 4.813 1.00 0.00 N ATOM 350 CA ILE A 28 4.572 5.062 4.046 1.00 0.00 C ATOM 351 C ILE A 28 5.226 3.752 4.474 1.00 0.00 C ATOM 352 O ILE A 28 4.556 2.730 4.617 1.00 0.00 O ATOM 353 CB ILE A 28 4.791 5.261 2.534 1.00 0.00 C ATOM 354 CG1 ILE A 28 4.116 6.552 2.065 1.00 0.00 C ATOM 355 CG2 ILE A 28 4.257 4.066 1.760 1.00 0.00 C ATOM 356 CD1 ILE A 28 4.529 6.979 0.674 1.00 0.00 C ATOM 0 H ILE A 28 5.926 6.621 4.412 1.00 0.00 H new ATOM 0 HA ILE A 28 3.502 5.014 4.247 1.00 0.00 H new ATOM 0 HB ILE A 28 5.861 5.343 2.344 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.035 6.416 2.089 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.352 7.352 2.767 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.419 4.221 0.693 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.779 3.164 2.079 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.190 3.955 1.953 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.012 7.901 0.408 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.606 7.147 0.650 1.00 0.00 H new ATOM 0 HD13 ILE A 28 4.268 6.197 -0.039 1.00 0.00 H new ATOM 368 N ASP A 29 6.538 3.792 4.679 1.00 0.00 N ATOM 369 CA ASP A 29 7.284 2.610 5.094 1.00 0.00 C ATOM 370 C ASP A 29 6.795 2.108 6.449 1.00 0.00 C ATOM 371 O ASP A 29 6.842 0.911 6.734 1.00 0.00 O ATOM 372 CB ASP A 29 8.780 2.921 5.161 1.00 0.00 C ATOM 373 CG ASP A 29 9.357 3.280 3.806 1.00 0.00 C ATOM 374 OD1 ASP A 29 8.593 3.288 2.818 1.00 0.00 O ATOM 375 OD2 ASP A 29 10.573 3.554 3.733 1.00 0.00 O ATOM 0 H ASP A 29 7.107 4.631 4.564 1.00 0.00 H new ATOM 0 HA ASP A 29 7.117 1.827 4.354 1.00 0.00 H new ATOM 0 HB2 ASP A 29 8.946 3.746 5.854 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.310 2.057 5.561 1.00 0.00 H new ATOM 380 N LYS A 30 6.328 3.031 7.283 1.00 0.00 N ATOM 381 CA LYS A 30 5.830 2.683 8.609 1.00 0.00 C ATOM 382 C LYS A 30 4.574 1.824 8.510 1.00 0.00 C ATOM 383 O LYS A 30 4.460 0.793 9.176 1.00 0.00 O ATOM 384 CB LYS A 30 5.532 3.951 9.412 1.00 0.00 C ATOM 385 CG LYS A 30 4.980 3.675 10.800 1.00 0.00 C ATOM 386 CD LYS A 30 5.919 4.178 11.884 1.00 0.00 C ATOM 387 CE LYS A 30 5.707 3.435 13.194 1.00 0.00 C ATOM 388 NZ LYS A 30 5.034 4.287 14.213 1.00 0.00 N ATOM 0 H LYS A 30 6.284 4.026 7.064 1.00 0.00 H new ATOM 0 HA LYS A 30 6.602 2.108 9.121 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.447 4.537 9.504 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.817 4.561 8.860 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.008 4.156 10.908 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.821 2.604 10.923 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.952 4.055 11.558 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.759 5.245 12.040 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.107 2.543 13.013 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.669 3.098 13.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.908 3.744 15.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.619 5.125 14.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.105 4.587 13.855 1.00 0.00 H new ATOM 402 N LEU A 31 3.633 2.252 7.676 1.00 0.00 N ATOM 403 CA LEU A 31 2.385 1.521 7.489 1.00 0.00 C ATOM 404 C LEU A 31 2.632 0.195 6.777 1.00 0.00 C ATOM 405 O LEU A 31 1.999 -0.814 7.086 1.00 0.00 O ATOM 406 CB LEU A 31 1.391 2.365 6.689 1.00 0.00 C ATOM 407 CG LEU A 31 -0.084 1.998 6.850 1.00 0.00 C ATOM 408 CD1 LEU A 31 -0.517 2.151 8.300 1.00 0.00 C ATOM 409 CD2 LEU A 31 -0.950 2.856 5.940 1.00 0.00 C ATOM 0 H LEU A 31 3.711 3.102 7.118 1.00 0.00 H new ATOM 0 HA LEU A 31 1.965 1.311 8.473 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.518 3.409 6.976 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.650 2.291 5.633 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.212 0.955 6.562 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.570 1.885 8.395 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.082 1.493 8.930 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.374 3.184 8.615 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.997 2.581 6.068 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.817 3.907 6.196 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.657 2.696 4.902 1.00 0.00 H new ATOM 421 N ALA A 32 3.558 0.204 5.824 1.00 0.00 N ATOM 422 CA ALA A 32 3.892 -0.998 5.071 1.00 0.00 C ATOM 423 C ALA A 32 4.402 -2.100 5.994 1.00 0.00 C ATOM 424 O ALA A 32 4.235 -3.285 5.711 1.00 0.00 O ATOM 425 CB ALA A 32 4.928 -0.681 4.002 1.00 0.00 C ATOM 0 H ALA A 32 4.091 1.031 5.555 1.00 0.00 H new ATOM 0 HA ALA A 32 2.984 -1.357 4.586 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.168 -1.588 3.447 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.528 0.067 3.318 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.831 -0.295 4.474 1.00 0.00 H new ATOM 431 N GLU A 33 5.024 -1.699 7.099 1.00 0.00 N ATOM 432 CA GLU A 33 5.559 -2.654 8.062 1.00 0.00 C ATOM 433 C GLU A 33 4.450 -3.213 8.948 1.00 0.00 C ATOM 434 O GLU A 33 4.505 -4.365 9.379 1.00 0.00 O ATOM 435 CB GLU A 33 6.633 -1.992 8.927 1.00 0.00 C ATOM 436 CG GLU A 33 7.568 -2.982 9.601 1.00 0.00 C ATOM 437 CD GLU A 33 7.364 -3.049 11.102 1.00 0.00 C ATOM 438 OE1 GLU A 33 6.250 -3.414 11.533 1.00 0.00 O ATOM 439 OE2 GLU A 33 8.316 -2.736 11.846 1.00 0.00 O ATOM 0 H GLU A 33 5.169 -0.721 7.349 1.00 0.00 H new ATOM 0 HA GLU A 33 6.007 -3.478 7.507 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.220 -1.315 8.307 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.148 -1.385 9.691 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.413 -3.972 9.173 1.00 0.00 H new ATOM 0 HG3 GLU A 33 8.600 -2.702 9.391 1.00 0.00 H new ATOM 446 N TYR A 34 3.444 -2.388 9.216 1.00 0.00 N ATOM 447 CA TYR A 34 2.322 -2.797 10.054 1.00 0.00 C ATOM 448 C TYR A 34 1.369 -3.705 9.282 1.00 0.00 C ATOM 449 O TYR A 34 0.969 -4.763 9.769 1.00 0.00 O ATOM 450 CB TYR A 34 1.569 -1.570 10.570 1.00 0.00 C ATOM 451 CG TYR A 34 0.955 -1.767 11.937 1.00 0.00 C ATOM 452 CD1 TYR A 34 1.696 -1.548 13.092 1.00 0.00 C ATOM 453 CD2 TYR A 34 -0.367 -2.172 12.074 1.00 0.00 C ATOM 454 CE1 TYR A 34 1.139 -1.728 14.343 1.00 0.00 C ATOM 455 CE2 TYR A 34 -0.933 -2.354 13.322 1.00 0.00 C ATOM 456 CZ TYR A 34 -0.176 -2.130 14.453 1.00 0.00 C ATOM 457 OH TYR A 34 -0.735 -2.309 15.697 1.00 0.00 O ATOM 0 H TYR A 34 3.382 -1.432 8.865 1.00 0.00 H new ATOM 0 HA TYR A 34 2.719 -3.354 10.903 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.254 -0.723 10.607 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.782 -1.313 9.861 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.725 -1.232 13.010 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -0.963 -2.348 11.190 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.730 -1.555 15.230 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -1.962 -2.670 13.411 1.00 0.00 H new ATOM 0 HH TYR A 34 -1.668 -2.592 15.599 1.00 0.00 H new ATOM 467 N VAL A 35 1.010 -3.284 8.073 1.00 0.00 N ATOM 468 CA VAL A 35 0.105 -4.058 7.232 1.00 0.00 C ATOM 469 C VAL A 35 0.725 -5.396 6.845 1.00 0.00 C ATOM 470 O VAL A 35 0.029 -6.405 6.732 1.00 0.00 O ATOM 471 CB VAL A 35 -0.267 -3.288 5.951 1.00 0.00 C ATOM 472 CG1 VAL A 35 -1.214 -4.110 5.090 1.00 0.00 C ATOM 473 CG2 VAL A 35 -0.884 -1.941 6.300 1.00 0.00 C ATOM 0 H VAL A 35 1.332 -2.411 7.654 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.798 -4.234 7.816 1.00 0.00 H new ATOM 0 HB VAL A 35 0.643 -3.108 5.378 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.466 -3.550 4.189 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.732 -5.047 4.812 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.124 -4.323 5.651 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.141 -1.410 5.383 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.785 -2.096 6.894 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.169 -1.351 6.873 1.00 0.00 H new ATOM 483 N ALA A 36 2.039 -5.397 6.642 1.00 0.00 N ATOM 484 CA ALA A 36 2.753 -6.611 6.270 1.00 0.00 C ATOM 485 C ALA A 36 2.785 -7.606 7.425 1.00 0.00 C ATOM 486 O ALA A 36 2.845 -8.817 7.213 1.00 0.00 O ATOM 487 CB ALA A 36 4.168 -6.275 5.822 1.00 0.00 C ATOM 0 H ALA A 36 2.630 -4.570 6.729 1.00 0.00 H new ATOM 0 HA ALA A 36 2.221 -7.075 5.440 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.690 -7.192 5.547 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.128 -5.608 4.961 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.701 -5.785 6.637 1.00 0.00 H new ATOM 493 N ARG A 37 2.745 -7.087 8.648 1.00 0.00 N ATOM 494 CA ARG A 37 2.770 -7.930 9.837 1.00 0.00 C ATOM 495 C ARG A 37 1.365 -8.402 10.200 1.00 0.00 C ATOM 496 O ARG A 37 1.123 -9.597 10.359 1.00 0.00 O ATOM 497 CB ARG A 37 3.384 -7.169 11.014 1.00 0.00 C ATOM 498 CG ARG A 37 4.703 -7.752 11.495 1.00 0.00 C ATOM 499 CD ARG A 37 5.412 -6.809 12.454 1.00 0.00 C ATOM 500 NE ARG A 37 5.923 -7.508 13.631 1.00 0.00 N ATOM 501 CZ ARG A 37 6.316 -6.890 14.739 1.00 0.00 C ATOM 502 NH1 ARG A 37 6.257 -5.568 14.822 1.00 0.00 N ATOM 503 NH2 ARG A 37 6.769 -7.594 15.768 1.00 0.00 N ATOM 0 H ARG A 37 2.695 -6.087 8.841 1.00 0.00 H new ATOM 0 HA ARG A 37 3.383 -8.805 9.618 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.540 -6.130 10.722 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.675 -7.164 11.842 1.00 0.00 H new ATOM 0 HG2 ARG A 37 4.522 -8.706 11.989 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.347 -7.954 10.639 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.237 -6.319 11.937 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.722 -6.026 12.768 1.00 0.00 H new ATOM 0 HE ARG A 37 5.981 -8.526 13.600 1.00 0.00 H new ATOM 0 HH11 ARG A 37 5.909 -5.023 14.033 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.560 -5.097 15.674 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.816 -8.611 15.709 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.071 -7.118 16.618 1.00 0.00 H new ATOM 517 N ASN A 38 0.443 -7.453 10.329 1.00 0.00 N ATOM 518 CA ASN A 38 -0.938 -7.772 10.674 1.00 0.00 C ATOM 519 C ASN A 38 -1.636 -8.486 9.521 1.00 0.00 C ATOM 520 O ASN A 38 -2.093 -9.619 9.665 1.00 0.00 O ATOM 521 CB ASN A 38 -1.702 -6.497 11.037 1.00 0.00 C ATOM 522 CG ASN A 38 -1.554 -6.130 12.500 1.00 0.00 C ATOM 523 OD1 ASN A 38 -2.410 -6.456 13.323 1.00 0.00 O ATOM 524 ND2 ASN A 38 -0.463 -5.448 12.832 1.00 0.00 N ATOM 0 H ASN A 38 0.627 -6.458 10.200 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.926 -8.439 11.536 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.342 -5.673 10.421 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.758 -6.631 10.804 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -0.309 -5.173 13.802 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.220 -5.199 12.117 1.00 0.00 H new ATOM 531 N GLY A 39 -1.712 -7.815 8.376 1.00 0.00 N ATOM 532 CA GLY A 39 -2.355 -8.401 7.214 1.00 0.00 C ATOM 533 C GLY A 39 -3.021 -7.362 6.334 1.00 0.00 C ATOM 534 O GLY A 39 -3.260 -6.233 6.766 1.00 0.00 O ATOM 0 H GLY A 39 -1.340 -6.876 8.232 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.614 -8.947 6.629 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.100 -9.126 7.542 1.00 0.00 H new ATOM 538 N LEU A 40 -3.320 -7.741 5.097 1.00 0.00 N ATOM 539 CA LEU A 40 -3.961 -6.833 4.152 1.00 0.00 C ATOM 540 C LEU A 40 -5.257 -6.273 4.729 1.00 0.00 C ATOM 541 O LEU A 40 -5.686 -5.176 4.371 1.00 0.00 O ATOM 542 CB LEU A 40 -4.246 -7.555 2.834 1.00 0.00 C ATOM 543 CG LEU A 40 -3.256 -7.295 1.698 1.00 0.00 C ATOM 544 CD1 LEU A 40 -2.839 -8.602 1.043 1.00 0.00 C ATOM 545 CD2 LEU A 40 -3.860 -6.350 0.669 1.00 0.00 C ATOM 0 H LEU A 40 -3.129 -8.671 4.724 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.280 -6.003 3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.271 -8.627 3.028 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -5.241 -7.269 2.494 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.368 -6.823 2.118 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.134 -8.397 0.237 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.365 -9.245 1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -3.718 -9.102 0.637 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.141 -6.177 -0.132 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.765 -6.794 0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.107 -5.402 1.147 1.00 0.00 H new ATOM 557 N LYS A 41 -5.876 -7.033 5.626 1.00 0.00 N ATOM 558 CA LYS A 41 -7.121 -6.612 6.257 1.00 0.00 C ATOM 559 C LYS A 41 -6.961 -5.249 6.923 1.00 0.00 C ATOM 560 O LYS A 41 -7.915 -4.477 7.016 1.00 0.00 O ATOM 561 CB LYS A 41 -7.568 -7.648 7.292 1.00 0.00 C ATOM 562 CG LYS A 41 -6.456 -8.094 8.225 1.00 0.00 C ATOM 563 CD LYS A 41 -6.869 -7.973 9.682 1.00 0.00 C ATOM 564 CE LYS A 41 -7.543 -9.243 10.178 1.00 0.00 C ATOM 565 NZ LYS A 41 -6.710 -9.957 11.185 1.00 0.00 N ATOM 0 H LYS A 41 -5.535 -7.944 5.932 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.882 -6.530 5.481 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.382 -7.230 7.884 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -7.967 -8.519 6.773 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.189 -9.128 8.006 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.566 -7.490 8.047 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -5.992 -7.763 10.294 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.549 -7.129 9.800 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -8.509 -8.994 10.617 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.738 -9.904 9.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.204 -10.817 11.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.798 -10.218 10.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.545 -9.336 12.003 1.00 0.00 H new ATOM 579 N PHE A 42 -5.749 -4.960 7.384 1.00 0.00 N ATOM 580 CA PHE A 42 -5.463 -3.690 8.040 1.00 0.00 C ATOM 581 C PHE A 42 -5.651 -2.524 7.074 1.00 0.00 C ATOM 582 O PHE A 42 -6.201 -1.485 7.439 1.00 0.00 O ATOM 583 CB PHE A 42 -4.036 -3.685 8.591 1.00 0.00 C ATOM 584 CG PHE A 42 -3.729 -2.494 9.453 1.00 0.00 C ATOM 585 CD1 PHE A 42 -3.368 -1.284 8.883 1.00 0.00 C ATOM 586 CD2 PHE A 42 -3.802 -2.584 10.834 1.00 0.00 C ATOM 587 CE1 PHE A 42 -3.086 -0.186 9.673 1.00 0.00 C ATOM 588 CE2 PHE A 42 -3.522 -1.489 11.629 1.00 0.00 C ATOM 589 CZ PHE A 42 -3.162 -0.289 11.048 1.00 0.00 C ATOM 0 H PHE A 42 -4.949 -5.589 7.315 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.164 -3.571 8.866 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -3.876 -4.594 9.171 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -3.334 -3.711 7.758 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.306 -1.198 7.808 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -4.081 -3.520 11.294 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.806 0.752 9.216 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.585 -1.572 12.704 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.940 0.567 11.668 1.00 0.00 H new ATOM 599 N GLU A 43 -5.190 -2.705 5.841 1.00 0.00 N ATOM 600 CA GLU A 43 -5.306 -1.667 4.823 1.00 0.00 C ATOM 601 C GLU A 43 -6.762 -1.255 4.629 1.00 0.00 C ATOM 602 O GLU A 43 -7.058 -0.098 4.328 1.00 0.00 O ATOM 603 CB GLU A 43 -4.722 -2.156 3.496 1.00 0.00 C ATOM 604 CG GLU A 43 -4.556 -1.056 2.461 1.00 0.00 C ATOM 605 CD GLU A 43 -5.049 -1.468 1.087 1.00 0.00 C ATOM 606 OE1 GLU A 43 -6.277 -1.616 0.916 1.00 0.00 O ATOM 607 OE2 GLU A 43 -4.205 -1.642 0.183 1.00 0.00 O ATOM 0 H GLU A 43 -4.733 -3.560 5.523 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.743 -0.797 5.162 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.752 -2.616 3.683 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.369 -2.932 3.088 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.100 -0.170 2.788 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.504 -0.778 2.397 1.00 0.00 H new ATOM 614 N THR A 44 -7.670 -2.211 4.803 1.00 0.00 N ATOM 615 CA THR A 44 -9.095 -1.949 4.646 1.00 0.00 C ATOM 616 C THR A 44 -9.615 -1.049 5.762 1.00 0.00 C ATOM 617 O THR A 44 -10.613 -0.349 5.593 1.00 0.00 O ATOM 618 CB THR A 44 -9.908 -3.257 4.637 1.00 0.00 C ATOM 619 OG1 THR A 44 -9.436 -4.120 3.595 1.00 0.00 O ATOM 620 CG2 THR A 44 -11.389 -2.972 4.434 1.00 0.00 C ATOM 0 H THR A 44 -7.443 -3.174 5.053 1.00 0.00 H new ATOM 0 HA THR A 44 -9.220 -1.445 3.688 1.00 0.00 H new ATOM 0 HB THR A 44 -9.777 -3.747 5.602 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.957 -4.950 3.597 1.00 0.00 H new ATOM 0 HG21 THR A 44 -11.943 -3.911 4.431 1.00 0.00 H new ATOM 0 HG22 THR A 44 -11.752 -2.339 5.244 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.534 -2.462 3.482 1.00 0.00 H new ATOM 628 N SER A 45 -8.931 -1.073 6.901 1.00 0.00 N ATOM 629 CA SER A 45 -9.326 -0.261 8.046 1.00 0.00 C ATOM 630 C SER A 45 -8.933 1.199 7.839 1.00 0.00 C ATOM 631 O SER A 45 -9.760 2.101 7.969 1.00 0.00 O ATOM 632 CB SER A 45 -8.682 -0.797 9.326 1.00 0.00 C ATOM 633 OG SER A 45 -9.666 -1.218 10.255 1.00 0.00 O ATOM 0 H SER A 45 -8.101 -1.645 7.056 1.00 0.00 H new ATOM 0 HA SER A 45 -10.410 -0.318 8.142 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.025 -1.632 9.084 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.060 -0.023 9.776 1.00 0.00 H new ATOM 0 HG SER A 45 -9.229 -1.558 11.063 1.00 0.00 H new ATOM 639 N VAL A 46 -7.663 1.423 7.515 1.00 0.00 N ATOM 640 CA VAL A 46 -7.158 2.771 7.288 1.00 0.00 C ATOM 641 C VAL A 46 -7.902 3.451 6.144 1.00 0.00 C ATOM 642 O VAL A 46 -8.181 4.649 6.196 1.00 0.00 O ATOM 643 CB VAL A 46 -5.651 2.761 6.972 1.00 0.00 C ATOM 644 CG1 VAL A 46 -5.360 1.857 5.784 1.00 0.00 C ATOM 645 CG2 VAL A 46 -5.151 4.174 6.712 1.00 0.00 C ATOM 0 H VAL A 46 -6.965 0.687 7.404 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.324 3.330 8.209 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.119 2.366 7.838 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.290 1.863 5.576 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.679 0.840 6.013 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.902 2.219 4.910 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.084 4.147 6.490 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.687 4.599 5.864 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.323 4.789 7.595 1.00 0.00 H new ATOM 655 N ARG A 47 -8.219 2.678 5.110 1.00 0.00 N ATOM 656 CA ARG A 47 -8.930 3.205 3.952 1.00 0.00 C ATOM 657 C ARG A 47 -10.270 3.808 4.364 1.00 0.00 C ATOM 658 O ARG A 47 -10.759 4.747 3.737 1.00 0.00 O ATOM 659 CB ARG A 47 -9.152 2.101 2.917 1.00 0.00 C ATOM 660 CG ARG A 47 -8.355 2.297 1.637 1.00 0.00 C ATOM 661 CD ARG A 47 -8.622 1.181 0.639 1.00 0.00 C ATOM 662 NE ARG A 47 -10.050 0.991 0.400 1.00 0.00 N ATOM 663 CZ ARG A 47 -10.770 1.762 -0.408 1.00 0.00 C ATOM 664 NH1 ARG A 47 -10.197 2.770 -1.052 1.00 0.00 N ATOM 665 NH2 ARG A 47 -12.065 1.526 -0.574 1.00 0.00 N ATOM 0 H ARG A 47 -7.994 1.685 5.051 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.319 3.991 3.509 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -8.884 1.141 3.359 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -10.213 2.053 2.671 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -8.613 3.257 1.189 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.291 2.331 1.871 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -8.124 1.410 -0.303 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -8.190 0.252 1.010 1.00 0.00 H new ATOM 0 HE ARG A 47 -10.521 0.224 0.880 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -9.202 2.955 -0.928 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -10.752 3.360 -1.672 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -12.510 0.752 -0.081 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -12.616 2.119 -1.195 1.00 0.00 H new ATOM 679 N ALA A 48 -10.859 3.260 5.421 1.00 0.00 N ATOM 680 CA ALA A 48 -12.141 3.743 5.918 1.00 0.00 C ATOM 681 C ALA A 48 -11.969 5.028 6.722 1.00 0.00 C ATOM 682 O ALA A 48 -12.900 5.825 6.846 1.00 0.00 O ATOM 683 CB ALA A 48 -12.817 2.675 6.764 1.00 0.00 C ATOM 0 H ALA A 48 -10.468 2.480 5.950 1.00 0.00 H new ATOM 0 HA ALA A 48 -12.775 3.964 5.059 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -13.773 3.051 7.128 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -12.984 1.783 6.159 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -12.179 2.425 7.612 1.00 0.00 H new ATOM 689 N LYS A 49 -10.774 5.222 7.269 1.00 0.00 N ATOM 690 CA LYS A 49 -10.479 6.410 8.062 1.00 0.00 C ATOM 691 C LYS A 49 -10.547 7.668 7.203 1.00 0.00 C ATOM 692 O LYS A 49 -10.805 8.761 7.706 1.00 0.00 O ATOM 693 CB LYS A 49 -9.093 6.290 8.700 1.00 0.00 C ATOM 694 CG LYS A 49 -8.968 5.126 9.668 1.00 0.00 C ATOM 695 CD LYS A 49 -10.016 5.198 10.766 1.00 0.00 C ATOM 696 CE LYS A 49 -11.201 4.293 10.466 1.00 0.00 C ATOM 697 NZ LYS A 49 -12.283 4.442 11.478 1.00 0.00 N ATOM 0 H LYS A 49 -9.994 4.572 7.178 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.230 6.487 8.849 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.348 6.178 7.912 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.863 7.216 9.227 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -9.073 4.187 9.125 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -7.973 5.127 10.113 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -9.568 4.910 11.717 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -10.361 6.226 10.875 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -11.595 4.526 9.477 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -10.868 3.255 10.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -13.072 3.809 11.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -11.915 4.195 12.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -12.619 5.426 11.485 1.00 0.00 H new ATOM 711 N ASN A 50 -10.317 7.506 5.904 1.00 0.00 N ATOM 712 CA ASN A 50 -10.354 8.630 4.975 1.00 0.00 C ATOM 713 C ASN A 50 -9.462 9.768 5.462 1.00 0.00 C ATOM 714 O ASN A 50 -9.731 10.939 5.193 1.00 0.00 O ATOM 715 CB ASN A 50 -11.790 9.129 4.803 1.00 0.00 C ATOM 716 CG ASN A 50 -12.621 8.211 3.928 1.00 0.00 C ATOM 717 OD1 ASN A 50 -12.283 7.967 2.769 1.00 0.00 O ATOM 718 ND2 ASN A 50 -13.714 7.698 4.479 1.00 0.00 N ATOM 0 H ASN A 50 -10.103 6.608 5.471 1.00 0.00 H new ATOM 0 HA ASN A 50 -9.979 8.286 4.011 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.261 9.217 5.782 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -11.775 10.127 4.366 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -14.313 7.074 3.938 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -13.955 7.928 5.443 1.00 0.00 H new ATOM 725 N ASP A 51 -8.401 9.415 6.179 1.00 0.00 N ATOM 726 CA ASP A 51 -7.468 10.406 6.702 1.00 0.00 C ATOM 727 C ASP A 51 -6.654 11.035 5.575 1.00 0.00 C ATOM 728 O ASP A 51 -6.036 10.332 4.777 1.00 0.00 O ATOM 729 CB ASP A 51 -6.531 9.764 7.727 1.00 0.00 C ATOM 730 CG ASP A 51 -5.986 10.770 8.722 1.00 0.00 C ATOM 731 OD1 ASP A 51 -6.797 11.451 9.384 1.00 0.00 O ATOM 732 OD2 ASP A 51 -4.747 10.876 8.839 1.00 0.00 O ATOM 0 H ASP A 51 -8.166 8.450 6.411 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.046 11.191 7.190 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -7.066 8.980 8.263 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.701 9.285 7.207 1.00 0.00 H new ATOM 737 N GLN A 52 -6.662 12.363 5.517 1.00 0.00 N ATOM 738 CA GLN A 52 -5.926 13.086 4.487 1.00 0.00 C ATOM 739 C GLN A 52 -4.469 12.638 4.442 1.00 0.00 C ATOM 740 O GLN A 52 -3.900 12.449 3.367 1.00 0.00 O ATOM 741 CB GLN A 52 -6.001 14.593 4.740 1.00 0.00 C ATOM 742 CG GLN A 52 -7.139 15.278 4.001 1.00 0.00 C ATOM 743 CD GLN A 52 -7.160 16.777 4.223 1.00 0.00 C ATOM 744 OE1 GLN A 52 -8.114 17.321 4.780 1.00 0.00 O ATOM 745 NE2 GLN A 52 -6.105 17.456 3.787 1.00 0.00 N ATOM 0 H GLN A 52 -7.170 12.959 6.171 1.00 0.00 H new ATOM 0 HA GLN A 52 -6.385 12.863 3.524 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -6.116 14.768 5.810 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -5.058 15.050 4.442 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -7.049 15.074 2.934 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.088 14.853 4.328 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.336 16.966 3.331 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.064 18.468 3.909 1.00 0.00 H new ATOM 754 N ARG A 53 -3.871 12.469 5.617 1.00 0.00 N ATOM 755 CA ARG A 53 -2.479 12.045 5.712 1.00 0.00 C ATOM 756 C ARG A 53 -2.287 10.667 5.085 1.00 0.00 C ATOM 757 O ARG A 53 -1.207 10.343 4.591 1.00 0.00 O ATOM 758 CB ARG A 53 -2.030 12.019 7.174 1.00 0.00 C ATOM 759 CG ARG A 53 -1.507 13.355 7.674 1.00 0.00 C ATOM 760 CD ARG A 53 -0.330 13.174 8.620 1.00 0.00 C ATOM 761 NE ARG A 53 -0.656 12.293 9.738 1.00 0.00 N ATOM 762 CZ ARG A 53 -1.355 12.681 10.799 1.00 0.00 C ATOM 763 NH1 ARG A 53 -1.798 13.928 10.886 1.00 0.00 N ATOM 764 NH2 ARG A 53 -1.612 11.822 11.777 1.00 0.00 N ATOM 0 H ARG A 53 -4.329 12.619 6.516 1.00 0.00 H new ATOM 0 HA ARG A 53 -1.868 12.763 5.165 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -2.869 11.711 7.798 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.251 11.266 7.293 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -1.202 13.968 6.826 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -2.306 13.892 8.185 1.00 0.00 H new ATOM 0 HD2 ARG A 53 0.517 12.763 8.070 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.020 14.146 9.003 1.00 0.00 H new ATOM 0 HE ARG A 53 -0.329 11.327 9.702 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.602 14.592 10.137 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.334 14.223 11.702 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -1.273 10.862 11.715 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -2.149 12.122 12.591 1.00 0.00 H new ATOM 778 N PHE A 54 -3.343 9.860 5.109 1.00 0.00 N ATOM 779 CA PHE A 54 -3.290 8.516 4.544 1.00 0.00 C ATOM 780 C PHE A 54 -3.983 8.469 3.186 1.00 0.00 C ATOM 781 O PHE A 54 -4.710 7.524 2.881 1.00 0.00 O ATOM 782 CB PHE A 54 -3.944 7.514 5.498 1.00 0.00 C ATOM 783 CG PHE A 54 -3.152 7.275 6.752 1.00 0.00 C ATOM 784 CD1 PHE A 54 -3.170 8.198 7.785 1.00 0.00 C ATOM 785 CD2 PHE A 54 -2.389 6.127 6.897 1.00 0.00 C ATOM 786 CE1 PHE A 54 -2.443 7.981 8.940 1.00 0.00 C ATOM 787 CE2 PHE A 54 -1.660 5.905 8.050 1.00 0.00 C ATOM 788 CZ PHE A 54 -1.686 6.833 9.072 1.00 0.00 C ATOM 0 H PHE A 54 -4.245 10.113 5.513 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.243 8.247 4.407 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -4.936 7.876 5.768 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -4.081 6.566 4.978 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -3.759 9.098 7.686 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.364 5.398 6.100 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.467 8.708 9.738 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.070 5.006 8.152 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.116 6.662 9.973 1.00 0.00 H new ATOM 798 N GLU A 55 -3.753 9.497 2.375 1.00 0.00 N ATOM 799 CA GLU A 55 -4.357 9.574 1.050 1.00 0.00 C ATOM 800 C GLU A 55 -3.547 8.772 0.036 1.00 0.00 C ATOM 801 O GLU A 55 -4.081 8.298 -0.967 1.00 0.00 O ATOM 802 CB GLU A 55 -4.462 11.032 0.597 1.00 0.00 C ATOM 803 CG GLU A 55 -5.756 11.709 1.017 1.00 0.00 C ATOM 804 CD GLU A 55 -5.736 13.206 0.778 1.00 0.00 C ATOM 805 OE1 GLU A 55 -4.637 13.798 0.812 1.00 0.00 O ATOM 806 OE2 GLU A 55 -6.820 13.785 0.556 1.00 0.00 O ATOM 0 H GLU A 55 -3.153 10.287 2.612 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.358 9.147 1.109 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -3.620 11.592 1.005 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -4.376 11.073 -0.489 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.587 11.268 0.467 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -5.936 11.516 2.075 1.00 0.00 H new ATOM 813 N PHE A 56 -2.254 8.625 0.304 1.00 0.00 N ATOM 814 CA PHE A 56 -1.368 7.881 -0.585 1.00 0.00 C ATOM 815 C PHE A 56 -1.889 6.465 -0.812 1.00 0.00 C ATOM 816 O PHE A 56 -1.606 5.844 -1.838 1.00 0.00 O ATOM 817 CB PHE A 56 0.046 7.830 -0.004 1.00 0.00 C ATOM 818 CG PHE A 56 0.091 7.370 1.425 1.00 0.00 C ATOM 819 CD1 PHE A 56 0.009 6.023 1.737 1.00 0.00 C ATOM 820 CD2 PHE A 56 0.215 8.286 2.458 1.00 0.00 C ATOM 821 CE1 PHE A 56 0.049 5.598 3.051 1.00 0.00 C ATOM 822 CE2 PHE A 56 0.256 7.867 3.774 1.00 0.00 C ATOM 823 CZ PHE A 56 0.174 6.521 4.071 1.00 0.00 C ATOM 0 H PHE A 56 -1.796 9.011 1.130 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.340 8.397 -1.545 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.656 7.162 -0.612 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.494 8.821 -0.072 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.087 5.296 0.944 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.280 9.340 2.231 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -0.017 4.545 3.280 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.352 8.591 4.569 1.00 0.00 H new ATOM 0 HZ PHE A 56 0.208 6.191 5.099 1.00 0.00 H new ATOM 833 N LEU A 57 -2.651 5.960 0.152 1.00 0.00 N ATOM 834 CA LEU A 57 -3.212 4.617 0.059 1.00 0.00 C ATOM 835 C LEU A 57 -4.260 4.540 -1.048 1.00 0.00 C ATOM 836 O LEU A 57 -4.500 3.473 -1.613 1.00 0.00 O ATOM 837 CB LEU A 57 -3.835 4.209 1.395 1.00 0.00 C ATOM 838 CG LEU A 57 -2.872 3.645 2.440 1.00 0.00 C ATOM 839 CD1 LEU A 57 -3.295 4.065 3.839 1.00 0.00 C ATOM 840 CD2 LEU A 57 -2.800 2.128 2.335 1.00 0.00 C ATOM 0 H LEU A 57 -2.894 6.460 1.007 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.403 3.928 -0.183 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.333 5.080 1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.606 3.464 1.201 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.879 4.050 2.247 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.597 3.654 4.569 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.294 5.153 3.908 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.298 3.690 4.044 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.110 1.744 3.086 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.790 1.704 2.501 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.448 1.848 1.342 1.00 0.00 H new ATOM 852 N GLN A 58 -4.877 5.677 -1.352 1.00 0.00 N ATOM 853 CA GLN A 58 -5.897 5.737 -2.392 1.00 0.00 C ATOM 854 C GLN A 58 -5.359 5.199 -3.714 1.00 0.00 C ATOM 855 O GLN A 58 -4.156 5.218 -3.976 1.00 0.00 O ATOM 856 CB GLN A 58 -6.386 7.175 -2.573 1.00 0.00 C ATOM 857 CG GLN A 58 -7.152 7.713 -1.376 1.00 0.00 C ATOM 858 CD GLN A 58 -8.398 6.905 -1.069 1.00 0.00 C ATOM 859 OE1 GLN A 58 -9.146 6.529 -1.972 1.00 0.00 O ATOM 860 NE2 GLN A 58 -8.627 6.632 0.210 1.00 0.00 N ATOM 0 H GLN A 58 -4.689 6.568 -0.893 1.00 0.00 H new ATOM 0 HA GLN A 58 -6.735 5.112 -2.081 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -5.528 7.820 -2.765 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -7.025 7.224 -3.455 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -6.500 7.714 -0.503 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -7.433 8.749 -1.565 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -7.981 6.964 0.926 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -9.449 6.091 0.477 1.00 0.00 H new ATOM 869 N PRO A 59 -6.269 4.708 -4.568 1.00 0.00 N ATOM 870 CA PRO A 59 -5.910 4.156 -5.877 1.00 0.00 C ATOM 871 C PRO A 59 -5.434 5.231 -6.849 1.00 0.00 C ATOM 872 O PRO A 59 -4.399 5.081 -7.496 1.00 0.00 O ATOM 873 CB PRO A 59 -7.217 3.530 -6.369 1.00 0.00 C ATOM 874 CG PRO A 59 -8.289 4.287 -5.663 1.00 0.00 C ATOM 875 CD PRO A 59 -7.720 4.655 -4.321 1.00 0.00 C ATOM 0 HA PRO A 59 -5.083 3.449 -5.808 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.316 3.619 -7.451 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.261 2.467 -6.132 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.572 5.177 -6.224 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.188 3.680 -5.553 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.103 5.614 -3.971 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.971 3.915 -3.561 1.00 0.00 H new ATOM 883 N TRP A 60 -6.197 6.314 -6.944 1.00 0.00 N ATOM 884 CA TRP A 60 -5.853 7.415 -7.837 1.00 0.00 C ATOM 885 C TRP A 60 -4.487 7.994 -7.486 1.00 0.00 C ATOM 886 O TRP A 60 -3.713 8.363 -8.370 1.00 0.00 O ATOM 887 CB TRP A 60 -6.919 8.509 -7.765 1.00 0.00 C ATOM 888 CG TRP A 60 -7.104 9.068 -6.387 1.00 0.00 C ATOM 889 CD1 TRP A 60 -7.983 8.632 -5.437 1.00 0.00 C ATOM 890 CD2 TRP A 60 -6.395 10.167 -5.805 1.00 0.00 C ATOM 891 NE1 TRP A 60 -7.863 9.394 -4.300 1.00 0.00 N ATOM 892 CE2 TRP A 60 -6.895 10.342 -4.500 1.00 0.00 C ATOM 893 CE3 TRP A 60 -5.385 11.020 -6.259 1.00 0.00 C ATOM 894 CZ2 TRP A 60 -6.419 11.334 -3.647 1.00 0.00 C ATOM 895 CZ3 TRP A 60 -4.914 12.005 -5.411 1.00 0.00 C ATOM 896 CH2 TRP A 60 -5.430 12.155 -4.118 1.00 0.00 C ATOM 0 H TRP A 60 -7.057 6.453 -6.414 1.00 0.00 H new ATOM 0 HA TRP A 60 -5.811 7.026 -8.854 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.646 9.317 -8.444 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.869 8.105 -8.116 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.671 7.809 -5.561 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -8.407 9.273 -3.445 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -4.980 10.912 -7.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -6.816 11.452 -2.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -4.135 12.670 -5.752 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -5.040 12.934 -3.480 1.00 0.00 H new ATOM 907 N HIS A 61 -4.196 8.070 -6.191 1.00 0.00 N ATOM 908 CA HIS A 61 -2.922 8.604 -5.724 1.00 0.00 C ATOM 909 C HIS A 61 -1.754 7.899 -6.408 1.00 0.00 C ATOM 910 O HIS A 61 -1.836 6.715 -6.732 1.00 0.00 O ATOM 911 CB HIS A 61 -2.807 8.452 -4.207 1.00 0.00 C ATOM 912 CG HIS A 61 -2.403 9.713 -3.507 1.00 0.00 C ATOM 913 ND1 HIS A 61 -1.152 10.279 -3.639 1.00 0.00 N ATOM 914 CD2 HIS A 61 -3.093 10.519 -2.667 1.00 0.00 C ATOM 915 CE1 HIS A 61 -1.090 11.378 -2.909 1.00 0.00 C ATOM 916 NE2 HIS A 61 -2.255 11.546 -2.309 1.00 0.00 N ATOM 0 H HIS A 61 -4.825 7.769 -5.447 1.00 0.00 H new ATOM 0 HA HIS A 61 -2.884 9.663 -5.979 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -3.765 8.117 -3.810 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -2.079 7.672 -3.982 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -4.113 10.380 -2.339 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -0.233 12.029 -2.818 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -2.493 12.314 -1.682 1.00 0.00 H new ATOM 924 N GLN A 62 -0.669 8.636 -6.624 1.00 0.00 N ATOM 925 CA GLN A 62 0.514 8.081 -7.271 1.00 0.00 C ATOM 926 C GLN A 62 1.410 7.379 -6.257 1.00 0.00 C ATOM 927 O GLN A 62 2.019 6.352 -6.557 1.00 0.00 O ATOM 928 CB GLN A 62 1.297 9.186 -7.983 1.00 0.00 C ATOM 929 CG GLN A 62 1.711 10.326 -7.067 1.00 0.00 C ATOM 930 CD GLN A 62 2.541 11.376 -7.779 1.00 0.00 C ATOM 931 OE1 GLN A 62 2.470 11.516 -9.000 1.00 0.00 O ATOM 932 NE2 GLN A 62 3.334 12.121 -7.018 1.00 0.00 N ATOM 0 H GLN A 62 -0.585 9.618 -6.361 1.00 0.00 H new ATOM 0 HA GLN A 62 0.185 7.347 -8.006 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.189 8.753 -8.436 1.00 0.00 H new ATOM 0 HB3 GLN A 62 0.689 9.586 -8.794 1.00 0.00 H new ATOM 0 HG2 GLN A 62 0.819 10.794 -6.651 1.00 0.00 H new ATOM 0 HG3 GLN A 62 2.281 9.925 -6.229 1.00 0.00 H new ATOM 0 HE21 GLN A 62 3.361 11.971 -6.010 1.00 0.00 H new ATOM 0 HE22 GLN A 62 3.916 12.844 -7.442 1.00 0.00 H new ATOM 941 N TYR A 63 1.487 7.940 -5.055 1.00 0.00 N ATOM 942 CA TYR A 63 2.312 7.370 -3.996 1.00 0.00 C ATOM 943 C TYR A 63 1.917 5.922 -3.719 1.00 0.00 C ATOM 944 O TYR A 63 2.728 5.126 -3.248 1.00 0.00 O ATOM 945 CB TYR A 63 2.183 8.199 -2.718 1.00 0.00 C ATOM 946 CG TYR A 63 2.791 9.579 -2.827 1.00 0.00 C ATOM 947 CD1 TYR A 63 4.024 9.770 -3.441 1.00 0.00 C ATOM 948 CD2 TYR A 63 2.135 10.692 -2.317 1.00 0.00 C ATOM 949 CE1 TYR A 63 4.583 11.029 -3.543 1.00 0.00 C ATOM 950 CE2 TYR A 63 2.686 11.954 -2.416 1.00 0.00 C ATOM 951 CZ TYR A 63 3.911 12.118 -3.029 1.00 0.00 C ATOM 952 OH TYR A 63 4.464 13.374 -3.128 1.00 0.00 O ATOM 0 H TYR A 63 0.988 8.789 -4.790 1.00 0.00 H new ATOM 0 HA TYR A 63 3.350 7.388 -4.329 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.128 8.295 -2.462 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.662 7.664 -1.898 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.553 8.920 -3.845 1.00 0.00 H new ATOM 0 HD2 TYR A 63 1.177 10.568 -1.834 1.00 0.00 H new ATOM 0 HE1 TYR A 63 5.542 11.160 -4.023 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.161 12.808 -2.016 1.00 0.00 H new ATOM 0 HH TYR A 63 3.862 14.030 -2.717 1.00 0.00 H new ATOM 962 N ASN A 64 0.665 5.590 -4.016 1.00 0.00 N ATOM 963 CA ASN A 64 0.161 4.238 -3.800 1.00 0.00 C ATOM 964 C ASN A 64 1.079 3.205 -4.446 1.00 0.00 C ATOM 965 O ASN A 64 1.200 2.080 -3.964 1.00 0.00 O ATOM 966 CB ASN A 64 -1.254 4.103 -4.364 1.00 0.00 C ATOM 967 CG ASN A 64 -1.866 2.746 -4.072 1.00 0.00 C ATOM 968 OD1 ASN A 64 -2.022 1.918 -4.969 1.00 0.00 O ATOM 969 ND2 ASN A 64 -2.216 2.514 -2.812 1.00 0.00 N ATOM 0 H ASN A 64 -0.019 6.238 -4.407 1.00 0.00 H new ATOM 0 HA ASN A 64 0.136 4.054 -2.726 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -1.887 4.883 -3.940 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -1.229 4.263 -5.442 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -2.633 1.619 -2.555 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -2.068 3.230 -2.101 1.00 0.00 H new ATOM 976 N ALA A 65 1.725 3.597 -5.540 1.00 0.00 N ATOM 977 CA ALA A 65 2.634 2.707 -6.250 1.00 0.00 C ATOM 978 C ALA A 65 3.838 2.347 -5.386 1.00 0.00 C ATOM 979 O ALA A 65 4.313 1.212 -5.408 1.00 0.00 O ATOM 980 CB ALA A 65 3.089 3.348 -7.553 1.00 0.00 C ATOM 0 H ALA A 65 1.635 4.525 -5.953 1.00 0.00 H new ATOM 0 HA ALA A 65 2.097 1.786 -6.479 1.00 0.00 H new ATOM 0 HB1 ALA A 65 3.768 2.672 -8.073 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.222 3.547 -8.183 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.604 4.284 -7.338 1.00 0.00 H new ATOM 986 N TYR A 66 4.327 3.321 -4.627 1.00 0.00 N ATOM 987 CA TYR A 66 5.478 3.108 -3.758 1.00 0.00 C ATOM 988 C TYR A 66 5.090 2.284 -2.533 1.00 0.00 C ATOM 989 O TYR A 66 5.907 1.542 -1.987 1.00 0.00 O ATOM 990 CB TYR A 66 6.067 4.449 -3.318 1.00 0.00 C ATOM 991 CG TYR A 66 7.247 4.315 -2.382 1.00 0.00 C ATOM 992 CD1 TYR A 66 8.520 4.048 -2.871 1.00 0.00 C ATOM 993 CD2 TYR A 66 7.088 4.453 -1.009 1.00 0.00 C ATOM 994 CE1 TYR A 66 9.600 3.924 -2.020 1.00 0.00 C ATOM 995 CE2 TYR A 66 8.164 4.332 -0.150 1.00 0.00 C ATOM 996 CZ TYR A 66 9.418 4.067 -0.661 1.00 0.00 C ATOM 997 OH TYR A 66 10.491 3.944 0.191 1.00 0.00 O ATOM 0 H TYR A 66 3.944 4.266 -4.596 1.00 0.00 H new ATOM 0 HA TYR A 66 6.230 2.556 -4.322 1.00 0.00 H new ATOM 0 HB2 TYR A 66 6.376 5.008 -4.201 1.00 0.00 H new ATOM 0 HB3 TYR A 66 5.289 5.034 -2.827 1.00 0.00 H new ATOM 0 HD1 TYR A 66 8.667 3.936 -3.935 1.00 0.00 H new ATOM 0 HD2 TYR A 66 6.107 4.658 -0.606 1.00 0.00 H new ATOM 0 HE1 TYR A 66 10.583 3.716 -2.417 1.00 0.00 H new ATOM 0 HE2 TYR A 66 8.024 4.444 0.915 1.00 0.00 H new ATOM 0 HH TYR A 66 10.171 3.721 1.090 1.00 0.00 H new ATOM 1007 N TYR A 67 3.839 2.420 -2.109 1.00 0.00 N ATOM 1008 CA TYR A 67 3.342 1.691 -0.948 1.00 0.00 C ATOM 1009 C TYR A 67 3.215 0.202 -1.254 1.00 0.00 C ATOM 1010 O TYR A 67 3.540 -0.644 -0.421 1.00 0.00 O ATOM 1011 CB TYR A 67 1.988 2.250 -0.509 1.00 0.00 C ATOM 1012 CG TYR A 67 1.318 1.435 0.574 1.00 0.00 C ATOM 1013 CD1 TYR A 67 1.919 1.267 1.815 1.00 0.00 C ATOM 1014 CD2 TYR A 67 0.086 0.832 0.355 1.00 0.00 C ATOM 1015 CE1 TYR A 67 1.311 0.523 2.808 1.00 0.00 C ATOM 1016 CE2 TYR A 67 -0.530 0.087 1.342 1.00 0.00 C ATOM 1017 CZ TYR A 67 0.087 -0.065 2.567 1.00 0.00 C ATOM 1018 OH TYR A 67 -0.523 -0.807 3.552 1.00 0.00 O ATOM 0 H TYR A 67 3.150 3.028 -2.552 1.00 0.00 H new ATOM 0 HA TYR A 67 4.059 1.817 -0.137 1.00 0.00 H new ATOM 0 HB2 TYR A 67 2.124 3.271 -0.152 1.00 0.00 H new ATOM 0 HB3 TYR A 67 1.328 2.301 -1.375 1.00 0.00 H new ATOM 0 HD1 TYR A 67 2.878 1.726 2.007 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -0.399 0.948 -0.603 1.00 0.00 H new ATOM 0 HE1 TYR A 67 1.792 0.403 3.768 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -1.489 -0.374 1.156 1.00 0.00 H new ATOM 0 HH TYR A 67 -1.379 -1.150 3.220 1.00 0.00 H new ATOM 1028 N GLU A 68 2.741 -0.110 -2.456 1.00 0.00 N ATOM 1029 CA GLU A 68 2.571 -1.497 -2.873 1.00 0.00 C ATOM 1030 C GLU A 68 3.904 -2.239 -2.853 1.00 0.00 C ATOM 1031 O GLU A 68 3.956 -3.439 -2.582 1.00 0.00 O ATOM 1032 CB GLU A 68 1.960 -1.561 -4.274 1.00 0.00 C ATOM 1033 CG GLU A 68 0.445 -1.687 -4.273 1.00 0.00 C ATOM 1034 CD GLU A 68 -0.129 -1.830 -5.669 1.00 0.00 C ATOM 1035 OE1 GLU A 68 0.516 -1.357 -6.628 1.00 0.00 O ATOM 1036 OE2 GLU A 68 -1.225 -2.414 -5.802 1.00 0.00 O ATOM 0 H GLU A 68 2.468 0.578 -3.158 1.00 0.00 H new ATOM 0 HA GLU A 68 1.895 -1.981 -2.168 1.00 0.00 H new ATOM 0 HB2 GLU A 68 2.241 -0.663 -4.825 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.386 -2.410 -4.809 1.00 0.00 H new ATOM 0 HG2 GLU A 68 0.156 -2.552 -3.675 1.00 0.00 H new ATOM 0 HG3 GLU A 68 0.011 -0.809 -3.794 1.00 0.00 H new ATOM 1043 N PHE A 69 4.981 -1.516 -3.144 1.00 0.00 N ATOM 1044 CA PHE A 69 6.315 -2.105 -3.162 1.00 0.00 C ATOM 1045 C PHE A 69 6.770 -2.463 -1.750 1.00 0.00 C ATOM 1046 O PHE A 69 7.224 -3.579 -1.496 1.00 0.00 O ATOM 1047 CB PHE A 69 7.313 -1.138 -3.802 1.00 0.00 C ATOM 1048 CG PHE A 69 8.686 -1.723 -3.977 1.00 0.00 C ATOM 1049 CD1 PHE A 69 8.886 -2.818 -4.802 1.00 0.00 C ATOM 1050 CD2 PHE A 69 9.775 -1.177 -3.318 1.00 0.00 C ATOM 1051 CE1 PHE A 69 10.148 -3.358 -4.964 1.00 0.00 C ATOM 1052 CE2 PHE A 69 11.039 -1.712 -3.477 1.00 0.00 C ATOM 1053 CZ PHE A 69 11.226 -2.804 -4.302 1.00 0.00 C ATOM 0 H PHE A 69 4.956 -0.522 -3.370 1.00 0.00 H new ATOM 0 HA PHE A 69 6.274 -3.019 -3.754 1.00 0.00 H new ATOM 0 HB2 PHE A 69 6.933 -0.827 -4.775 1.00 0.00 H new ATOM 0 HB3 PHE A 69 7.384 -0.242 -3.186 1.00 0.00 H new ATOM 0 HD1 PHE A 69 8.047 -3.254 -5.324 1.00 0.00 H new ATOM 0 HD2 PHE A 69 9.635 -0.323 -2.672 1.00 0.00 H new ATOM 0 HE1 PHE A 69 10.291 -4.213 -5.608 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.880 -1.277 -2.957 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.213 -3.224 -4.429 1.00 0.00 H new ATOM 1063 N LYS A 70 6.646 -1.508 -0.835 1.00 0.00 N ATOM 1064 CA LYS A 70 7.043 -1.720 0.552 1.00 0.00 C ATOM 1065 C LYS A 70 6.232 -2.847 1.184 1.00 0.00 C ATOM 1066 O LYS A 70 6.756 -3.641 1.965 1.00 0.00 O ATOM 1067 CB LYS A 70 6.862 -0.433 1.359 1.00 0.00 C ATOM 1068 CG LYS A 70 7.755 0.706 0.896 1.00 0.00 C ATOM 1069 CD LYS A 70 9.227 0.361 1.058 1.00 0.00 C ATOM 1070 CE LYS A 70 9.581 0.098 2.513 1.00 0.00 C ATOM 1071 NZ LYS A 70 9.674 -1.359 2.807 1.00 0.00 N ATOM 0 H LYS A 70 6.273 -0.579 -1.029 1.00 0.00 H new ATOM 0 HA LYS A 70 8.096 -2.003 0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 70 5.821 -0.117 1.294 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.067 -0.641 2.409 1.00 0.00 H new ATOM 0 HG2 LYS A 70 7.546 0.932 -0.150 1.00 0.00 H new ATOM 0 HG3 LYS A 70 7.526 1.605 1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 70 9.463 -0.519 0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 70 9.838 1.179 0.676 1.00 0.00 H new ATOM 0 HE2 LYS A 70 10.531 0.577 2.748 1.00 0.00 H new ATOM 0 HE3 LYS A 70 8.828 0.551 3.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 9.005 -1.604 3.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 9.441 -1.901 1.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 10.641 -1.591 3.111 1.00 0.00 H new ATOM 1085 N LYS A 71 4.950 -2.911 0.840 1.00 0.00 N ATOM 1086 CA LYS A 71 4.066 -3.942 1.371 1.00 0.00 C ATOM 1087 C LYS A 71 4.639 -5.333 1.119 1.00 0.00 C ATOM 1088 O LYS A 71 4.789 -6.129 2.046 1.00 0.00 O ATOM 1089 CB LYS A 71 2.678 -3.828 0.737 1.00 0.00 C ATOM 1090 CG LYS A 71 1.570 -4.429 1.586 1.00 0.00 C ATOM 1091 CD LYS A 71 0.325 -3.559 1.575 1.00 0.00 C ATOM 1092 CE LYS A 71 -0.398 -3.637 0.240 1.00 0.00 C ATOM 1093 NZ LYS A 71 -1.843 -3.298 0.370 1.00 0.00 N ATOM 0 H LYS A 71 4.500 -2.261 0.196 1.00 0.00 H new ATOM 0 HA LYS A 71 3.981 -3.793 2.447 1.00 0.00 H new ATOM 0 HB2 LYS A 71 2.456 -2.776 0.556 1.00 0.00 H new ATOM 0 HB3 LYS A 71 2.689 -4.323 -0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.323 -5.423 1.213 1.00 0.00 H new ATOM 0 HG3 LYS A 71 1.921 -4.551 2.611 1.00 0.00 H new ATOM 0 HD2 LYS A 71 -0.347 -3.874 2.373 1.00 0.00 H new ATOM 0 HD3 LYS A 71 0.601 -2.525 1.781 1.00 0.00 H new ATOM 0 HE2 LYS A 71 0.073 -2.955 -0.468 1.00 0.00 H new ATOM 0 HE3 LYS A 71 -0.296 -4.642 -0.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 -2.407 -3.957 -0.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 -2.129 -3.374 1.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 -2.003 -2.326 0.037 1.00 0.00 H new ATOM 1107 N GLN A 72 4.958 -5.618 -0.139 1.00 0.00 N ATOM 1108 CA GLN A 72 5.515 -6.913 -0.511 1.00 0.00 C ATOM 1109 C GLN A 72 6.888 -7.116 0.121 1.00 0.00 C ATOM 1110 O GLN A 72 7.275 -8.240 0.442 1.00 0.00 O ATOM 1111 CB GLN A 72 5.619 -7.029 -2.033 1.00 0.00 C ATOM 1112 CG GLN A 72 5.222 -8.395 -2.568 1.00 0.00 C ATOM 1113 CD GLN A 72 5.851 -8.701 -3.913 1.00 0.00 C ATOM 1114 OE1 GLN A 72 5.332 -8.306 -4.957 1.00 0.00 O ATOM 1115 NE2 GLN A 72 6.975 -9.408 -3.894 1.00 0.00 N ATOM 0 H GLN A 72 4.840 -4.970 -0.918 1.00 0.00 H new ATOM 0 HA GLN A 72 4.845 -7.689 -0.140 1.00 0.00 H new ATOM 0 HB2 GLN A 72 4.984 -6.270 -2.491 1.00 0.00 H new ATOM 0 HB3 GLN A 72 6.643 -6.813 -2.336 1.00 0.00 H new ATOM 0 HG2 GLN A 72 5.516 -9.161 -1.851 1.00 0.00 H new ATOM 0 HG3 GLN A 72 4.137 -8.444 -2.659 1.00 0.00 H new ATOM 0 HE21 GLN A 72 7.370 -9.715 -3.005 1.00 0.00 H new ATOM 0 HE22 GLN A 72 7.444 -9.644 -4.769 1.00 0.00 H new ATOM 1124 N PHE A 73 7.621 -6.022 0.297 1.00 0.00 N ATOM 1125 CA PHE A 73 8.952 -6.081 0.890 1.00 0.00 C ATOM 1126 C PHE A 73 8.892 -6.643 2.307 1.00 0.00 C ATOM 1127 O PHE A 73 9.391 -7.737 2.575 1.00 0.00 O ATOM 1128 CB PHE A 73 9.587 -4.689 0.909 1.00 0.00 C ATOM 1129 CG PHE A 73 11.041 -4.698 1.286 1.00 0.00 C ATOM 1130 CD1 PHE A 73 11.990 -5.223 0.424 1.00 0.00 C ATOM 1131 CD2 PHE A 73 11.458 -4.181 2.502 1.00 0.00 C ATOM 1132 CE1 PHE A 73 13.329 -5.234 0.769 1.00 0.00 C ATOM 1133 CE2 PHE A 73 12.795 -4.189 2.852 1.00 0.00 C ATOM 1134 CZ PHE A 73 13.732 -4.715 1.984 1.00 0.00 C ATOM 0 H PHE A 73 7.316 -5.084 0.038 1.00 0.00 H new ATOM 0 HA PHE A 73 9.565 -6.745 0.280 1.00 0.00 H new ATOM 0 HB2 PHE A 73 9.478 -4.235 -0.076 1.00 0.00 H new ATOM 0 HB3 PHE A 73 9.042 -4.059 1.612 1.00 0.00 H new ATOM 0 HD1 PHE A 73 11.681 -5.628 -0.528 1.00 0.00 H new ATOM 0 HD2 PHE A 73 10.730 -3.767 3.184 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.059 -5.648 0.089 1.00 0.00 H new ATOM 0 HE2 PHE A 73 13.107 -3.784 3.803 1.00 0.00 H new ATOM 0 HZ PHE A 73 14.777 -4.720 2.255 1.00 0.00 H new ATOM 1144 N PHE A 74 8.277 -5.888 3.212 1.00 0.00 N ATOM 1145 CA PHE A 74 8.153 -6.310 4.602 1.00 0.00 C ATOM 1146 C PHE A 74 7.537 -7.703 4.695 1.00 0.00 C ATOM 1147 O PHE A 74 7.920 -8.508 5.545 1.00 0.00 O ATOM 1148 CB PHE A 74 7.300 -5.310 5.386 1.00 0.00 C ATOM 1149 CG PHE A 74 8.027 -4.040 5.726 1.00 0.00 C ATOM 1150 CD1 PHE A 74 9.194 -4.073 6.472 1.00 0.00 C ATOM 1151 CD2 PHE A 74 7.543 -2.814 5.301 1.00 0.00 C ATOM 1152 CE1 PHE A 74 9.866 -2.906 6.787 1.00 0.00 C ATOM 1153 CE2 PHE A 74 8.210 -1.644 5.612 1.00 0.00 C ATOM 1154 CZ PHE A 74 9.372 -1.690 6.357 1.00 0.00 C ATOM 0 H PHE A 74 7.857 -4.981 3.007 1.00 0.00 H new ATOM 0 HA PHE A 74 9.152 -6.344 5.036 1.00 0.00 H new ATOM 0 HB2 PHE A 74 6.412 -5.066 4.803 1.00 0.00 H new ATOM 0 HB3 PHE A 74 6.957 -5.781 6.307 1.00 0.00 H new ATOM 0 HD1 PHE A 74 9.584 -5.021 6.812 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.634 -2.772 4.720 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.775 -2.945 7.368 1.00 0.00 H new ATOM 0 HE2 PHE A 74 7.823 -0.695 5.273 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.893 -0.777 6.603 1.00 0.00 H new ATOM 1164 N LEU A 75 6.580 -7.980 3.816 1.00 0.00 N ATOM 1165 CA LEU A 75 5.909 -9.275 3.798 1.00 0.00 C ATOM 1166 C LEU A 75 6.920 -10.410 3.668 1.00 0.00 C ATOM 1167 O LEU A 75 7.002 -11.281 4.533 1.00 0.00 O ATOM 1168 CB LEU A 75 4.907 -9.336 2.644 1.00 0.00 C ATOM 1169 CG LEU A 75 3.429 -9.277 3.035 1.00 0.00 C ATOM 1170 CD1 LEU A 75 2.549 -9.266 1.795 1.00 0.00 C ATOM 1171 CD2 LEU A 75 3.069 -10.449 3.936 1.00 0.00 C ATOM 0 H LEU A 75 6.251 -7.325 3.106 1.00 0.00 H new ATOM 0 HA LEU A 75 5.376 -9.394 4.741 1.00 0.00 H new ATOM 0 HB2 LEU A 75 5.116 -8.510 1.964 1.00 0.00 H new ATOM 0 HB3 LEU A 75 5.079 -10.258 2.088 1.00 0.00 H new ATOM 0 HG LEU A 75 3.255 -8.353 3.587 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.501 -9.224 2.093 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.789 -8.394 1.186 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.725 -10.172 1.216 1.00 0.00 H new ATOM 0 HD21 LEU A 75 2.014 -10.391 4.204 1.00 0.00 H new ATOM 0 HD22 LEU A 75 3.259 -11.384 3.409 1.00 0.00 H new ATOM 0 HD23 LEU A 75 3.676 -10.412 4.841 1.00 0.00 H new