USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=7 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 K(o=0,f=-1.9!) USER MOD Single : A 30 LYS NZ :NH3+ -162:sc=-0.00728 (180deg=-0.129) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.457 X(o=-0.46,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= -0.184 K(o=-0.18,f=-1.7!) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 GLN : amide:sc= -0.105 X(o=-0.1,f=-0.1) USER MOD Single : A 61 HIS : no HD1:sc= -3.3 K(o=-3.3,f=-1.6) USER MOD Single : A 62 GLN : amide:sc= -0.0975 K(o=-0.098,f=-1.3) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -0.433 X(o=-0.43,f=-0.02) USER MOD Single : A 66 TYR OH : rot 180:sc= -0.453 USER MOD Single : A 67 TYR OH : rot 15:sc= -2.99! USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 180 N ILE A 17 7.658 3.916 -10.314 1.00 0.00 N ATOM 181 CA ILE A 17 7.516 4.463 -8.970 1.00 0.00 C ATOM 182 C ILE A 17 8.226 5.806 -8.845 1.00 0.00 C ATOM 183 O ILE A 17 9.305 6.004 -9.405 1.00 0.00 O ATOM 184 CB ILE A 17 8.075 3.498 -7.908 1.00 0.00 C ATOM 185 CG1 ILE A 17 7.359 2.148 -7.987 1.00 0.00 C ATOM 186 CG2 ILE A 17 7.932 4.100 -6.518 1.00 0.00 C ATOM 187 CD1 ILE A 17 8.014 1.068 -7.154 1.00 0.00 C ATOM 0 HA ILE A 17 6.449 4.602 -8.797 1.00 0.00 H new ATOM 0 HB ILE A 17 9.135 3.338 -8.105 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.327 2.273 -7.659 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.326 1.824 -9.027 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.331 3.406 -5.778 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.483 5.039 -6.470 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.879 4.287 -6.309 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.454 0.139 -7.257 1.00 0.00 H new ATOM 0 HD12 ILE A 17 9.037 0.915 -7.496 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.023 1.371 -6.107 1.00 0.00 H new ATOM 199 N ILE A 18 7.615 6.726 -8.106 1.00 0.00 N ATOM 200 CA ILE A 18 8.191 8.049 -7.904 1.00 0.00 C ATOM 201 C ILE A 18 8.699 8.216 -6.476 1.00 0.00 C ATOM 202 O ILE A 18 8.014 7.892 -5.505 1.00 0.00 O ATOM 203 CB ILE A 18 7.167 9.160 -8.206 1.00 0.00 C ATOM 204 CG1 ILE A 18 6.625 9.011 -9.629 1.00 0.00 C ATOM 205 CG2 ILE A 18 7.801 10.530 -8.016 1.00 0.00 C ATOM 206 CD1 ILE A 18 5.559 10.025 -9.979 1.00 0.00 C ATOM 0 H ILE A 18 6.721 6.579 -7.637 1.00 0.00 H new ATOM 0 HA ILE A 18 9.028 8.138 -8.597 1.00 0.00 H new ATOM 0 HB ILE A 18 6.335 9.066 -7.509 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.450 9.105 -10.335 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.215 8.008 -9.750 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.065 11.305 -8.233 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.143 10.633 -6.986 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.649 10.635 -8.692 1.00 0.00 H new ATOM 0 HD11 ILE A 18 5.221 9.859 -11.002 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.716 9.917 -9.297 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.970 11.031 -9.891 1.00 0.00 H new ATOM 218 N PRO A 19 9.928 8.736 -6.343 1.00 0.00 N ATOM 219 CA PRO A 19 10.555 8.961 -5.037 1.00 0.00 C ATOM 220 C PRO A 19 9.886 10.090 -4.259 1.00 0.00 C ATOM 221 O PRO A 19 10.090 11.272 -4.536 1.00 0.00 O ATOM 222 CB PRO A 19 11.995 9.338 -5.394 1.00 0.00 C ATOM 223 CG PRO A 19 11.908 9.897 -6.772 1.00 0.00 C ATOM 224 CD PRO A 19 10.800 9.145 -7.456 1.00 0.00 C ATOM 0 HA PRO A 19 10.477 8.086 -4.392 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.398 10.070 -4.694 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.652 8.469 -5.360 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.696 10.966 -6.747 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.851 9.771 -7.304 1.00 0.00 H new ATOM 0 HD2 PRO A 19 10.270 9.773 -8.172 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.179 8.284 -8.007 1.00 0.00 H new ATOM 232 N PRO A 20 9.069 9.720 -3.262 1.00 0.00 N ATOM 233 CA PRO A 20 8.355 10.687 -2.423 1.00 0.00 C ATOM 234 C PRO A 20 9.293 11.458 -1.500 1.00 0.00 C ATOM 235 O PRO A 20 10.460 11.106 -1.328 1.00 0.00 O ATOM 236 CB PRO A 20 7.401 9.812 -1.606 1.00 0.00 C ATOM 237 CG PRO A 20 8.054 8.474 -1.567 1.00 0.00 C ATOM 238 CD PRO A 20 8.780 8.328 -2.876 1.00 0.00 C ATOM 0 HA PRO A 20 7.852 11.449 -3.018 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.258 10.212 -0.602 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.417 9.759 -2.071 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.745 8.402 -0.727 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.315 7.683 -1.440 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.693 7.743 -2.766 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.166 7.823 -3.622 1.00 0.00 H new ATOM 246 N PRO A 21 8.773 12.534 -0.892 1.00 0.00 N ATOM 247 CA PRO A 21 9.547 13.376 0.025 1.00 0.00 C ATOM 248 C PRO A 21 9.864 12.666 1.337 1.00 0.00 C ATOM 249 O PRO A 21 9.293 11.625 1.661 1.00 0.00 O ATOM 250 CB PRO A 21 8.624 14.571 0.274 1.00 0.00 C ATOM 251 CG PRO A 21 7.251 14.047 0.031 1.00 0.00 C ATOM 252 CD PRO A 21 7.389 13.011 -1.051 1.00 0.00 C ATOM 0 HA PRO A 21 10.517 13.648 -0.392 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.730 14.947 1.291 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.857 15.398 -0.397 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.834 13.611 0.938 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.577 14.846 -0.277 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.669 12.202 -0.927 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.222 13.438 -2.040 1.00 0.00 H new ATOM 260 N PRO A 22 10.797 13.240 2.111 1.00 0.00 N ATOM 261 CA PRO A 22 11.211 12.678 3.400 1.00 0.00 C ATOM 262 C PRO A 22 10.120 12.795 4.460 1.00 0.00 C ATOM 263 O PRO A 22 10.201 12.173 5.519 1.00 0.00 O ATOM 264 CB PRO A 22 12.423 13.530 3.786 1.00 0.00 C ATOM 265 CG PRO A 22 12.220 14.822 3.074 1.00 0.00 C ATOM 266 CD PRO A 22 11.520 14.481 1.787 1.00 0.00 C ATOM 0 HA PRO A 22 11.427 11.612 3.329 1.00 0.00 H new ATOM 0 HB2 PRO A 22 12.476 13.677 4.865 1.00 0.00 H new ATOM 0 HB3 PRO A 22 13.355 13.053 3.483 1.00 0.00 H new ATOM 0 HG2 PRO A 22 11.622 15.508 3.674 1.00 0.00 H new ATOM 0 HG3 PRO A 22 13.173 15.315 2.881 1.00 0.00 H new ATOM 0 HD2 PRO A 22 10.839 15.274 1.478 1.00 0.00 H new ATOM 0 HD3 PRO A 22 12.228 14.333 0.972 1.00 0.00 H new ATOM 274 N ASP A 23 9.100 13.594 4.166 1.00 0.00 N ATOM 275 CA ASP A 23 7.991 13.790 5.093 1.00 0.00 C ATOM 276 C ASP A 23 6.936 12.703 4.917 1.00 0.00 C ATOM 277 O ASP A 23 6.190 12.391 5.845 1.00 0.00 O ATOM 278 CB ASP A 23 7.362 15.168 4.884 1.00 0.00 C ATOM 279 CG ASP A 23 7.466 16.046 6.116 1.00 0.00 C ATOM 280 OD1 ASP A 23 8.580 16.528 6.408 1.00 0.00 O ATOM 281 OD2 ASP A 23 6.433 16.250 6.788 1.00 0.00 O ATOM 0 H ASP A 23 9.018 14.116 3.294 1.00 0.00 H new ATOM 0 HA ASP A 23 8.383 13.728 6.108 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.851 15.664 4.046 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.313 15.048 4.615 1.00 0.00 H new ATOM 286 N VAL A 24 6.879 12.130 3.719 1.00 0.00 N ATOM 287 CA VAL A 24 5.915 11.077 3.420 1.00 0.00 C ATOM 288 C VAL A 24 6.595 9.715 3.343 1.00 0.00 C ATOM 289 O VAL A 24 5.955 8.680 3.524 1.00 0.00 O ATOM 290 CB VAL A 24 5.181 11.348 2.093 1.00 0.00 C ATOM 291 CG1 VAL A 24 4.081 10.321 1.872 1.00 0.00 C ATOM 292 CG2 VAL A 24 4.615 12.760 2.077 1.00 0.00 C ATOM 0 H VAL A 24 7.489 12.377 2.940 1.00 0.00 H new ATOM 0 HA VAL A 24 5.189 11.072 4.233 1.00 0.00 H new ATOM 0 HB VAL A 24 5.897 11.259 1.276 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.574 10.528 0.930 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.517 9.323 1.837 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.363 10.375 2.690 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.100 12.935 1.132 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.912 12.880 2.901 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.427 13.479 2.186 1.00 0.00 H new ATOM 302 N GLN A 25 7.897 9.724 3.074 1.00 0.00 N ATOM 303 CA GLN A 25 8.664 8.488 2.973 1.00 0.00 C ATOM 304 C GLN A 25 8.450 7.612 4.203 1.00 0.00 C ATOM 305 O GLN A 25 8.038 6.456 4.107 1.00 0.00 O ATOM 306 CB GLN A 25 10.153 8.799 2.806 1.00 0.00 C ATOM 307 CG GLN A 25 10.716 8.377 1.459 1.00 0.00 C ATOM 308 CD GLN A 25 12.180 8.735 1.300 1.00 0.00 C ATOM 309 OE1 GLN A 25 12.618 9.807 1.720 1.00 0.00 O ATOM 310 NE2 GLN A 25 12.947 7.838 0.692 1.00 0.00 N ATOM 0 H GLN A 25 8.442 10.573 2.922 1.00 0.00 H new ATOM 0 HA GLN A 25 8.313 7.943 2.096 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.309 9.870 2.936 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.711 8.298 3.597 1.00 0.00 H new ATOM 0 HG2 GLN A 25 10.594 7.300 1.340 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.141 8.853 0.664 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.543 6.963 0.360 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.941 8.024 0.557 1.00 0.00 H new ATOM 319 N PRO A 26 8.736 8.174 5.387 1.00 0.00 N ATOM 320 CA PRO A 26 8.582 7.461 6.658 1.00 0.00 C ATOM 321 C PRO A 26 7.119 7.221 7.015 1.00 0.00 C ATOM 322 O PRO A 26 6.807 6.407 7.883 1.00 0.00 O ATOM 323 CB PRO A 26 9.232 8.404 7.674 1.00 0.00 C ATOM 324 CG PRO A 26 9.122 9.757 7.060 1.00 0.00 C ATOM 325 CD PRO A 26 9.231 9.548 5.575 1.00 0.00 C ATOM 0 HA PRO A 26 9.033 6.469 6.626 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.721 8.363 8.636 1.00 0.00 H new ATOM 0 HB3 PRO A 26 10.273 8.135 7.855 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.173 10.227 7.319 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.913 10.415 7.421 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.631 10.271 5.022 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.259 9.656 5.228 1.00 0.00 H new ATOM 333 N VAL A 27 6.225 7.936 6.339 1.00 0.00 N ATOM 334 CA VAL A 27 4.794 7.799 6.583 1.00 0.00 C ATOM 335 C VAL A 27 4.214 6.622 5.807 1.00 0.00 C ATOM 336 O VAL A 27 3.194 6.052 6.196 1.00 0.00 O ATOM 337 CB VAL A 27 4.033 9.081 6.195 1.00 0.00 C ATOM 338 CG1 VAL A 27 2.540 8.906 6.425 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.565 10.273 6.976 1.00 0.00 C ATOM 0 H VAL A 27 6.467 8.616 5.618 1.00 0.00 H new ATOM 0 HA VAL A 27 4.671 7.622 7.651 1.00 0.00 H new ATOM 0 HB VAL A 27 4.193 9.271 5.134 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.019 9.822 6.145 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.173 8.079 5.817 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.357 8.691 7.478 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.016 11.170 6.689 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.437 10.095 8.044 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.624 10.409 6.755 1.00 0.00 H new ATOM 349 N ILE A 28 4.870 6.264 4.709 1.00 0.00 N ATOM 350 CA ILE A 28 4.420 5.153 3.879 1.00 0.00 C ATOM 351 C ILE A 28 5.117 3.855 4.273 1.00 0.00 C ATOM 352 O ILE A 28 4.527 2.776 4.206 1.00 0.00 O ATOM 353 CB ILE A 28 4.675 5.427 2.385 1.00 0.00 C ATOM 354 CG1 ILE A 28 3.959 6.707 1.950 1.00 0.00 C ATOM 355 CG2 ILE A 28 4.216 4.245 1.544 1.00 0.00 C ATOM 356 CD1 ILE A 28 4.359 7.184 0.572 1.00 0.00 C ATOM 0 H ILE A 28 5.715 6.727 4.373 1.00 0.00 H new ATOM 0 HA ILE A 28 3.347 5.051 4.043 1.00 0.00 H new ATOM 0 HB ILE A 28 5.746 5.562 2.233 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.883 6.536 1.968 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.169 7.495 2.673 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.403 4.454 0.491 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.767 3.352 1.840 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.149 4.081 1.698 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.812 8.095 0.330 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.430 7.387 0.554 1.00 0.00 H new ATOM 0 HD13 ILE A 28 4.124 6.414 -0.162 1.00 0.00 H new ATOM 368 N ASP A 29 6.375 3.967 4.684 1.00 0.00 N ATOM 369 CA ASP A 29 7.153 2.803 5.092 1.00 0.00 C ATOM 370 C ASP A 29 6.624 2.228 6.402 1.00 0.00 C ATOM 371 O ASP A 29 6.733 1.028 6.655 1.00 0.00 O ATOM 372 CB ASP A 29 8.629 3.176 5.243 1.00 0.00 C ATOM 373 CG ASP A 29 9.403 2.159 6.058 1.00 0.00 C ATOM 374 OD1 ASP A 29 9.310 2.202 7.303 1.00 0.00 O ATOM 375 OD2 ASP A 29 10.101 1.320 5.452 1.00 0.00 O ATOM 0 H ASP A 29 6.878 4.852 4.744 1.00 0.00 H new ATOM 0 HA ASP A 29 7.056 2.043 4.317 1.00 0.00 H new ATOM 0 HB2 ASP A 29 9.081 3.265 4.255 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.707 4.154 5.719 1.00 0.00 H new ATOM 380 N LYS A 30 6.052 3.092 7.233 1.00 0.00 N ATOM 381 CA LYS A 30 5.506 2.671 8.518 1.00 0.00 C ATOM 382 C LYS A 30 4.285 1.778 8.324 1.00 0.00 C ATOM 383 O LYS A 30 4.228 0.664 8.848 1.00 0.00 O ATOM 384 CB LYS A 30 5.129 3.893 9.360 1.00 0.00 C ATOM 385 CG LYS A 30 5.662 3.840 10.781 1.00 0.00 C ATOM 386 CD LYS A 30 4.721 4.528 11.756 1.00 0.00 C ATOM 387 CE LYS A 30 5.449 5.571 12.590 1.00 0.00 C ATOM 388 NZ LYS A 30 6.538 4.968 13.407 1.00 0.00 N ATOM 0 H LYS A 30 5.954 4.089 7.040 1.00 0.00 H new ATOM 0 HA LYS A 30 6.273 2.099 9.041 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.508 4.791 8.872 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.043 3.981 9.391 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.801 2.801 11.080 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.641 4.317 10.821 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.908 5.003 11.206 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.269 3.785 12.413 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.868 6.333 11.933 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.738 6.072 13.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.803 5.623 14.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.207 4.072 13.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.365 4.787 12.803 1.00 0.00 H new ATOM 402 N LEU A 31 3.311 2.272 7.568 1.00 0.00 N ATOM 403 CA LEU A 31 2.091 1.517 7.303 1.00 0.00 C ATOM 404 C LEU A 31 2.403 0.215 6.573 1.00 0.00 C ATOM 405 O LEU A 31 1.761 -0.809 6.806 1.00 0.00 O ATOM 406 CB LEU A 31 1.117 2.358 6.475 1.00 0.00 C ATOM 407 CG LEU A 31 -0.346 1.914 6.505 1.00 0.00 C ATOM 408 CD1 LEU A 31 -0.931 2.093 7.897 1.00 0.00 C ATOM 409 CD2 LEU A 31 -1.159 2.689 5.479 1.00 0.00 C ATOM 0 H LEU A 31 3.342 3.192 7.128 1.00 0.00 H new ATOM 0 HA LEU A 31 1.629 1.274 8.260 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.170 3.389 6.825 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.456 2.355 5.439 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.389 0.855 6.249 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.973 1.772 7.898 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.365 1.493 8.609 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.875 3.143 8.183 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.198 2.360 5.514 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.108 3.754 5.704 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.755 2.509 4.483 1.00 0.00 H new ATOM 421 N ALA A 32 3.395 0.261 5.690 1.00 0.00 N ATOM 422 CA ALA A 32 3.796 -0.916 4.929 1.00 0.00 C ATOM 423 C ALA A 32 4.180 -2.064 5.856 1.00 0.00 C ATOM 424 O ALA A 32 3.635 -3.163 5.755 1.00 0.00 O ATOM 425 CB ALA A 32 4.953 -0.575 4.001 1.00 0.00 C ATOM 0 H ALA A 32 3.936 1.101 5.484 1.00 0.00 H new ATOM 0 HA ALA A 32 2.945 -1.238 4.328 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.242 -1.463 3.439 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.645 0.209 3.309 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.801 -0.226 4.590 1.00 0.00 H new ATOM 431 N GLU A 33 5.121 -1.802 6.757 1.00 0.00 N ATOM 432 CA GLU A 33 5.577 -2.816 7.701 1.00 0.00 C ATOM 433 C GLU A 33 4.442 -3.253 8.622 1.00 0.00 C ATOM 434 O GLU A 33 4.410 -4.392 9.089 1.00 0.00 O ATOM 435 CB GLU A 33 6.746 -2.282 8.532 1.00 0.00 C ATOM 436 CG GLU A 33 7.354 -3.318 9.463 1.00 0.00 C ATOM 437 CD GLU A 33 8.550 -2.784 10.227 1.00 0.00 C ATOM 438 OE1 GLU A 33 9.456 -2.210 9.587 1.00 0.00 O ATOM 439 OE2 GLU A 33 8.580 -2.941 11.465 1.00 0.00 O ATOM 0 H GLU A 33 5.582 -0.897 6.853 1.00 0.00 H new ATOM 0 HA GLU A 33 5.912 -3.682 7.130 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.520 -1.912 7.859 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.403 -1.432 9.122 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.596 -3.655 10.171 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.658 -4.189 8.883 1.00 0.00 H new ATOM 446 N TYR A 34 3.511 -2.340 8.878 1.00 0.00 N ATOM 447 CA TYR A 34 2.375 -2.629 9.745 1.00 0.00 C ATOM 448 C TYR A 34 1.403 -3.590 9.067 1.00 0.00 C ATOM 449 O TYR A 34 0.920 -4.540 9.683 1.00 0.00 O ATOM 450 CB TYR A 34 1.652 -1.335 10.121 1.00 0.00 C ATOM 451 CG TYR A 34 1.000 -1.380 11.484 1.00 0.00 C ATOM 452 CD1 TYR A 34 -0.254 -1.954 11.658 1.00 0.00 C ATOM 453 CD2 TYR A 34 1.636 -0.848 12.599 1.00 0.00 C ATOM 454 CE1 TYR A 34 -0.854 -1.997 12.901 1.00 0.00 C ATOM 455 CE2 TYR A 34 1.044 -0.888 13.846 1.00 0.00 C ATOM 456 CZ TYR A 34 -0.201 -1.463 13.992 1.00 0.00 C ATOM 457 OH TYR A 34 -0.794 -1.504 15.233 1.00 0.00 O ATOM 0 H TYR A 34 3.521 -1.394 8.497 1.00 0.00 H new ATOM 0 HA TYR A 34 2.753 -3.103 10.651 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.364 -0.510 10.095 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.891 -1.123 9.370 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -0.768 -2.374 10.806 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.610 -0.395 12.488 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -1.829 -2.446 13.018 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.553 -0.471 14.702 1.00 0.00 H new ATOM 0 HH TYR A 34 -0.202 -1.087 15.893 1.00 0.00 H new ATOM 467 N VAL A 35 1.121 -3.335 7.793 1.00 0.00 N ATOM 468 CA VAL A 35 0.208 -4.177 7.029 1.00 0.00 C ATOM 469 C VAL A 35 0.817 -5.550 6.766 1.00 0.00 C ATOM 470 O VAL A 35 0.115 -6.560 6.757 1.00 0.00 O ATOM 471 CB VAL A 35 -0.162 -3.526 5.684 1.00 0.00 C ATOM 472 CG1 VAL A 35 -1.157 -4.392 4.927 1.00 0.00 C ATOM 473 CG2 VAL A 35 -0.721 -2.128 5.905 1.00 0.00 C ATOM 0 H VAL A 35 1.512 -2.552 7.269 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.695 -4.292 7.629 1.00 0.00 H new ATOM 0 HB VAL A 35 0.742 -3.441 5.081 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.407 -3.916 3.979 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.716 -5.371 4.736 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.062 -4.511 5.522 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.977 -1.682 4.944 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.614 -2.187 6.527 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.027 -1.511 6.403 1.00 0.00 H new ATOM 483 N ALA A 36 2.128 -5.579 6.552 1.00 0.00 N ATOM 484 CA ALA A 36 2.833 -6.828 6.291 1.00 0.00 C ATOM 485 C ALA A 36 2.871 -7.707 7.537 1.00 0.00 C ATOM 486 O ALA A 36 2.982 -8.929 7.442 1.00 0.00 O ATOM 487 CB ALA A 36 4.244 -6.545 5.799 1.00 0.00 C ATOM 0 H ALA A 36 2.724 -4.751 6.554 1.00 0.00 H new ATOM 0 HA ALA A 36 2.291 -7.367 5.514 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.759 -7.487 5.608 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.198 -5.963 4.878 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.788 -5.982 6.557 1.00 0.00 H new ATOM 493 N ARG A 37 2.779 -7.076 8.703 1.00 0.00 N ATOM 494 CA ARG A 37 2.806 -7.802 9.968 1.00 0.00 C ATOM 495 C ARG A 37 1.393 -8.161 10.418 1.00 0.00 C ATOM 496 O ARG A 37 1.097 -9.322 10.698 1.00 0.00 O ATOM 497 CB ARG A 37 3.499 -6.966 11.045 1.00 0.00 C ATOM 498 CG ARG A 37 4.964 -7.320 11.243 1.00 0.00 C ATOM 499 CD ARG A 37 5.741 -6.159 11.844 1.00 0.00 C ATOM 500 NE ARG A 37 6.836 -6.616 12.695 1.00 0.00 N ATOM 501 CZ ARG A 37 7.433 -5.848 13.600 1.00 0.00 C ATOM 502 NH1 ARG A 37 7.044 -4.593 13.769 1.00 0.00 N ATOM 503 NH2 ARG A 37 8.423 -6.337 14.337 1.00 0.00 N ATOM 0 H ARG A 37 2.685 -6.065 8.798 1.00 0.00 H new ATOM 0 HA ARG A 37 3.367 -8.725 9.817 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.421 -5.912 10.780 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.972 -7.097 11.990 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.044 -8.190 11.895 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.405 -7.598 10.286 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.140 -5.536 11.043 1.00 0.00 H new ATOM 0 HD3 ARG A 37 5.065 -5.534 12.427 1.00 0.00 H new ATOM 0 HE ARG A 37 7.160 -7.577 12.589 1.00 0.00 H new ATOM 0 HH11 ARG A 37 6.284 -4.214 13.204 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.504 -4.006 14.465 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.726 -7.303 14.209 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.881 -5.747 15.032 1.00 0.00 H new ATOM 517 N ASN A 38 0.525 -7.156 10.485 1.00 0.00 N ATOM 518 CA ASN A 38 -0.856 -7.366 10.902 1.00 0.00 C ATOM 519 C ASN A 38 -1.636 -8.132 9.837 1.00 0.00 C ATOM 520 O ASN A 38 -2.237 -9.168 10.117 1.00 0.00 O ATOM 521 CB ASN A 38 -1.536 -6.024 11.182 1.00 0.00 C ATOM 522 CG ASN A 38 -1.146 -5.449 12.530 1.00 0.00 C ATOM 523 OD1 ASN A 38 -1.994 -5.252 13.401 1.00 0.00 O ATOM 524 ND2 ASN A 38 0.141 -5.177 12.707 1.00 0.00 N ATOM 0 H ASN A 38 0.754 -6.189 10.256 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.847 -7.959 11.817 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.272 -5.315 10.397 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.618 -6.153 11.144 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.463 -4.788 13.593 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.808 -5.357 11.957 1.00 0.00 H new ATOM 531 N GLY A 39 -1.621 -7.613 8.613 1.00 0.00 N ATOM 532 CA GLY A 39 -2.329 -8.260 7.524 1.00 0.00 C ATOM 533 C GLY A 39 -3.084 -7.273 6.656 1.00 0.00 C ATOM 534 O GLY A 39 -3.244 -6.108 7.022 1.00 0.00 O ATOM 0 H GLY A 39 -1.131 -6.756 8.356 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.618 -8.810 6.908 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.029 -8.989 7.932 1.00 0.00 H new ATOM 538 N LEU A 40 -3.547 -7.738 5.501 1.00 0.00 N ATOM 539 CA LEU A 40 -4.288 -6.887 4.576 1.00 0.00 C ATOM 540 C LEU A 40 -5.564 -6.360 5.224 1.00 0.00 C ATOM 541 O LEU A 40 -6.069 -5.299 4.855 1.00 0.00 O ATOM 542 CB LEU A 40 -4.631 -7.662 3.303 1.00 0.00 C ATOM 543 CG LEU A 40 -3.553 -7.683 2.218 1.00 0.00 C ATOM 544 CD1 LEU A 40 -3.199 -9.114 1.846 1.00 0.00 C ATOM 545 CD2 LEU A 40 -4.015 -6.909 0.992 1.00 0.00 C ATOM 0 H LEU A 40 -3.423 -8.699 5.183 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.656 -6.037 4.317 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.860 -8.691 3.579 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -5.539 -7.237 2.876 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.659 -7.200 2.611 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.431 -9.110 1.073 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.825 -9.637 2.726 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -4.087 -9.623 1.472 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.236 -6.935 0.231 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.924 -7.363 0.596 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.217 -5.875 1.270 1.00 0.00 H new ATOM 557 N LYS A 41 -6.081 -7.107 6.194 1.00 0.00 N ATOM 558 CA LYS A 41 -7.297 -6.714 6.897 1.00 0.00 C ATOM 559 C LYS A 41 -7.171 -5.300 7.453 1.00 0.00 C ATOM 560 O LYS A 41 -8.120 -4.517 7.406 1.00 0.00 O ATOM 561 CB LYS A 41 -7.592 -7.696 8.034 1.00 0.00 C ATOM 562 CG LYS A 41 -7.938 -9.095 7.554 1.00 0.00 C ATOM 563 CD LYS A 41 -9.169 -9.091 6.664 1.00 0.00 C ATOM 564 CE LYS A 41 -8.792 -9.127 5.191 1.00 0.00 C ATOM 565 NZ LYS A 41 -8.904 -10.499 4.623 1.00 0.00 N ATOM 0 H LYS A 41 -5.677 -7.988 6.511 1.00 0.00 H new ATOM 0 HA LYS A 41 -8.122 -6.733 6.184 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -6.724 -7.750 8.690 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -8.419 -7.311 8.631 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.093 -9.512 7.006 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -8.111 -9.743 8.413 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.794 -9.952 6.902 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.763 -8.200 6.867 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -9.439 -8.449 4.634 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.771 -8.765 5.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.639 -10.481 3.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.268 -11.141 5.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.884 -10.835 4.716 1.00 0.00 H new ATOM 579 N PHE A 42 -5.994 -4.977 7.978 1.00 0.00 N ATOM 580 CA PHE A 42 -5.744 -3.656 8.542 1.00 0.00 C ATOM 581 C PHE A 42 -5.916 -2.571 7.483 1.00 0.00 C ATOM 582 O PHE A 42 -6.438 -1.493 7.764 1.00 0.00 O ATOM 583 CB PHE A 42 -4.335 -3.588 9.133 1.00 0.00 C ATOM 584 CG PHE A 42 -4.062 -2.319 9.889 1.00 0.00 C ATOM 585 CD1 PHE A 42 -3.757 -1.148 9.215 1.00 0.00 C ATOM 586 CD2 PHE A 42 -4.111 -2.297 11.273 1.00 0.00 C ATOM 587 CE1 PHE A 42 -3.504 0.021 9.908 1.00 0.00 C ATOM 588 CE2 PHE A 42 -3.860 -1.132 11.972 1.00 0.00 C ATOM 589 CZ PHE A 42 -3.558 0.030 11.288 1.00 0.00 C ATOM 0 H PHE A 42 -5.198 -5.613 8.025 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.472 -3.484 9.335 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.188 -4.437 9.800 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -3.607 -3.685 8.328 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.716 -1.148 8.136 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -4.348 -3.202 11.813 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.264 0.927 9.371 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.900 -1.130 13.051 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.365 0.943 11.831 1.00 0.00 H new ATOM 599 N GLU A 43 -5.473 -2.865 6.265 1.00 0.00 N ATOM 600 CA GLU A 43 -5.577 -1.915 5.164 1.00 0.00 C ATOM 601 C GLU A 43 -7.017 -1.444 4.986 1.00 0.00 C ATOM 602 O GLU A 43 -7.268 -0.282 4.663 1.00 0.00 O ATOM 603 CB GLU A 43 -5.071 -2.546 3.866 1.00 0.00 C ATOM 604 CG GLU A 43 -4.658 -1.530 2.815 1.00 0.00 C ATOM 605 CD GLU A 43 -4.067 -2.177 1.577 1.00 0.00 C ATOM 606 OE1 GLU A 43 -4.134 -3.419 1.467 1.00 0.00 O ATOM 607 OE2 GLU A 43 -3.537 -1.440 0.719 1.00 0.00 O ATOM 0 H GLU A 43 -5.039 -3.754 6.016 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.957 -1.051 5.404 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.220 -3.188 4.092 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.852 -3.185 3.454 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.526 -0.935 2.530 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.928 -0.844 3.245 1.00 0.00 H new ATOM 614 N THR A 44 -7.962 -2.355 5.198 1.00 0.00 N ATOM 615 CA THR A 44 -9.377 -2.035 5.059 1.00 0.00 C ATOM 616 C THR A 44 -9.817 -1.021 6.108 1.00 0.00 C ATOM 617 O THR A 44 -10.784 -0.286 5.908 1.00 0.00 O ATOM 618 CB THR A 44 -10.253 -3.297 5.183 1.00 0.00 C ATOM 619 OG1 THR A 44 -9.786 -4.307 4.283 1.00 0.00 O ATOM 620 CG2 THR A 44 -11.709 -2.976 4.882 1.00 0.00 C ATOM 0 H THR A 44 -7.772 -3.321 5.467 1.00 0.00 H new ATOM 0 HA THR A 44 -9.508 -1.606 4.065 1.00 0.00 H new ATOM 0 HB THR A 44 -10.182 -3.663 6.207 1.00 0.00 H new ATOM 0 HG1 THR A 44 -10.347 -5.106 4.369 1.00 0.00 H new ATOM 0 HG21 THR A 44 -12.308 -3.882 4.976 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.070 -2.228 5.587 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.794 -2.588 3.867 1.00 0.00 H new ATOM 628 N SER A 45 -9.100 -0.984 7.227 1.00 0.00 N ATOM 629 CA SER A 45 -9.419 -0.061 8.309 1.00 0.00 C ATOM 630 C SER A 45 -8.921 1.345 7.988 1.00 0.00 C ATOM 631 O SER A 45 -9.693 2.305 7.989 1.00 0.00 O ATOM 632 CB SER A 45 -8.798 -0.546 9.621 1.00 0.00 C ATOM 633 OG SER A 45 -9.125 -1.902 9.869 1.00 0.00 O ATOM 0 H SER A 45 -8.294 -1.583 7.407 1.00 0.00 H new ATOM 0 HA SER A 45 -10.503 -0.028 8.418 1.00 0.00 H new ATOM 0 HB2 SER A 45 -7.715 -0.432 9.578 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.152 0.073 10.445 1.00 0.00 H new ATOM 0 HG SER A 45 -8.715 -2.188 10.712 1.00 0.00 H new ATOM 639 N VAL A 46 -7.626 1.460 7.712 1.00 0.00 N ATOM 640 CA VAL A 46 -7.024 2.747 7.388 1.00 0.00 C ATOM 641 C VAL A 46 -7.745 3.412 6.221 1.00 0.00 C ATOM 642 O VAL A 46 -7.800 4.639 6.129 1.00 0.00 O ATOM 643 CB VAL A 46 -5.532 2.597 7.036 1.00 0.00 C ATOM 644 CG1 VAL A 46 -5.358 1.699 5.821 1.00 0.00 C ATOM 645 CG2 VAL A 46 -4.901 3.960 6.797 1.00 0.00 C ATOM 0 H VAL A 46 -6.973 0.676 7.706 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.119 3.373 8.275 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.023 2.130 7.879 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.298 1.605 5.587 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.772 0.713 6.035 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.880 2.134 4.969 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.847 3.835 6.550 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.411 4.457 5.972 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.992 4.566 7.698 1.00 0.00 H new ATOM 655 N ARG A 47 -8.299 2.595 5.331 1.00 0.00 N ATOM 656 CA ARG A 47 -9.016 3.104 4.168 1.00 0.00 C ATOM 657 C ARG A 47 -10.344 3.733 4.582 1.00 0.00 C ATOM 658 O ARG A 47 -10.784 4.721 3.994 1.00 0.00 O ATOM 659 CB ARG A 47 -9.264 1.978 3.162 1.00 0.00 C ATOM 660 CG ARG A 47 -8.660 2.241 1.793 1.00 0.00 C ATOM 661 CD ARG A 47 -8.324 0.944 1.074 1.00 0.00 C ATOM 662 NE ARG A 47 -7.644 1.183 -0.197 1.00 0.00 N ATOM 663 CZ ARG A 47 -8.276 1.506 -1.319 1.00 0.00 C ATOM 664 NH1 ARG A 47 -9.596 1.629 -1.329 1.00 0.00 N ATOM 665 NH2 ARG A 47 -7.588 1.707 -2.436 1.00 0.00 N ATOM 0 H ARG A 47 -8.265 1.577 5.393 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.400 3.871 3.699 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -8.852 1.050 3.559 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -10.338 1.829 3.053 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -9.359 2.821 1.191 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.757 2.842 1.902 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -7.691 0.328 1.713 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -9.240 0.381 0.895 1.00 0.00 H new ATOM 0 HE ARG A 47 -6.628 1.097 -0.224 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -10.129 1.475 -0.473 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -10.079 1.877 -2.193 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.572 1.613 -2.433 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -8.075 1.955 -3.297 1.00 0.00 H new ATOM 679 N ALA A 48 -10.977 3.153 5.596 1.00 0.00 N ATOM 680 CA ALA A 48 -12.253 3.657 6.089 1.00 0.00 C ATOM 681 C ALA A 48 -12.110 5.076 6.630 1.00 0.00 C ATOM 682 O ALA A 48 -13.041 5.878 6.553 1.00 0.00 O ATOM 683 CB ALA A 48 -12.806 2.733 7.164 1.00 0.00 C ATOM 0 H ALA A 48 -10.627 2.333 6.092 1.00 0.00 H new ATOM 0 HA ALA A 48 -12.953 3.683 5.254 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -13.759 3.122 7.523 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -12.954 1.737 6.747 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -12.101 2.677 7.994 1.00 0.00 H new ATOM 689 N LYS A 49 -10.939 5.380 7.179 1.00 0.00 N ATOM 690 CA LYS A 49 -10.673 6.702 7.733 1.00 0.00 C ATOM 691 C LYS A 49 -10.653 7.759 6.633 1.00 0.00 C ATOM 692 O LYS A 49 -11.091 8.890 6.839 1.00 0.00 O ATOM 693 CB LYS A 49 -9.339 6.705 8.482 1.00 0.00 C ATOM 694 CG LYS A 49 -9.192 5.558 9.467 1.00 0.00 C ATOM 695 CD LYS A 49 -8.158 5.870 10.536 1.00 0.00 C ATOM 696 CE LYS A 49 -8.679 5.544 11.927 1.00 0.00 C ATOM 697 NZ LYS A 49 -7.644 4.876 12.765 1.00 0.00 N ATOM 0 H LYS A 49 -10.158 4.728 7.252 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.475 6.944 8.431 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.525 6.658 7.758 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.235 7.649 9.018 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -10.154 5.356 9.938 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -8.903 4.653 8.933 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.250 5.299 10.343 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -7.888 6.925 10.485 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -9.006 6.461 12.417 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -9.553 4.898 11.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -8.038 4.670 13.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.350 3.988 12.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.820 5.503 12.865 1.00 0.00 H new ATOM 711 N ASN A 50 -10.144 7.382 5.465 1.00 0.00 N ATOM 712 CA ASN A 50 -10.068 8.297 4.333 1.00 0.00 C ATOM 713 C ASN A 50 -9.335 9.579 4.718 1.00 0.00 C ATOM 714 O ASN A 50 -9.577 10.641 4.144 1.00 0.00 O ATOM 715 CB ASN A 50 -11.473 8.632 3.826 1.00 0.00 C ATOM 716 CG ASN A 50 -11.461 9.192 2.417 1.00 0.00 C ATOM 717 OD1 ASN A 50 -10.471 9.067 1.696 1.00 0.00 O ATOM 718 ND2 ASN A 50 -12.565 9.813 2.018 1.00 0.00 N ATOM 0 H ASN A 50 -9.778 6.449 5.278 1.00 0.00 H new ATOM 0 HA ASN A 50 -9.509 7.805 3.537 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.089 7.733 3.852 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -11.936 9.355 4.498 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -12.616 10.210 1.080 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -13.362 9.893 2.650 1.00 0.00 H new ATOM 725 N ASP A 51 -8.438 9.471 5.692 1.00 0.00 N ATOM 726 CA ASP A 51 -7.668 10.620 6.152 1.00 0.00 C ATOM 727 C ASP A 51 -6.850 11.218 5.012 1.00 0.00 C ATOM 728 O ASP A 51 -6.208 10.495 4.251 1.00 0.00 O ATOM 729 CB ASP A 51 -6.744 10.214 7.301 1.00 0.00 C ATOM 730 CG ASP A 51 -6.293 11.402 8.129 1.00 0.00 C ATOM 731 OD1 ASP A 51 -5.791 12.380 7.537 1.00 0.00 O ATOM 732 OD2 ASP A 51 -6.441 11.352 9.368 1.00 0.00 O ATOM 0 H ASP A 51 -8.226 8.600 6.178 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.368 11.376 6.508 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -7.260 9.502 7.944 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.870 9.703 6.897 1.00 0.00 H new ATOM 737 N GLN A 52 -6.879 12.542 4.901 1.00 0.00 N ATOM 738 CA GLN A 52 -6.141 13.237 3.853 1.00 0.00 C ATOM 739 C GLN A 52 -4.673 12.822 3.854 1.00 0.00 C ATOM 740 O GLN A 52 -4.076 12.615 2.797 1.00 0.00 O ATOM 741 CB GLN A 52 -6.255 14.751 4.037 1.00 0.00 C ATOM 742 CG GLN A 52 -7.137 15.425 2.998 1.00 0.00 C ATOM 743 CD GLN A 52 -7.569 16.817 3.415 1.00 0.00 C ATOM 744 OE1 GLN A 52 -6.743 17.717 3.566 1.00 0.00 O ATOM 745 NE2 GLN A 52 -8.871 17.002 3.602 1.00 0.00 N ATOM 0 H GLN A 52 -7.405 13.155 5.524 1.00 0.00 H new ATOM 0 HA GLN A 52 -6.577 12.961 2.893 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -6.654 14.959 5.030 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -5.258 15.190 3.995 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -6.598 15.484 2.052 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.021 14.811 2.824 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -9.521 16.228 3.466 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -9.221 17.918 3.882 1.00 0.00 H new ATOM 754 N ARG A 53 -4.098 12.703 5.046 1.00 0.00 N ATOM 755 CA ARG A 53 -2.699 12.315 5.184 1.00 0.00 C ATOM 756 C ARG A 53 -2.458 10.932 4.585 1.00 0.00 C ATOM 757 O ARG A 53 -1.394 10.663 4.027 1.00 0.00 O ATOM 758 CB ARG A 53 -2.289 12.323 6.657 1.00 0.00 C ATOM 759 CG ARG A 53 -2.120 13.719 7.234 1.00 0.00 C ATOM 760 CD ARG A 53 -1.162 13.721 8.416 1.00 0.00 C ATOM 761 NE ARG A 53 -1.291 14.932 9.223 1.00 0.00 N ATOM 762 CZ ARG A 53 -0.535 15.192 10.283 1.00 0.00 C ATOM 763 NH1 ARG A 53 0.400 14.332 10.662 1.00 0.00 N ATOM 764 NH2 ARG A 53 -0.713 16.315 10.967 1.00 0.00 N ATOM 0 H ARG A 53 -4.579 12.870 5.930 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.091 13.039 4.641 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.040 11.787 7.238 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.352 11.777 6.768 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -1.747 14.391 6.461 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -3.090 14.103 7.550 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -1.354 12.848 9.039 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.138 13.635 8.053 1.00 0.00 H new ATOM 0 HE ARG A 53 -2.001 15.615 8.958 1.00 0.00 H new ATOM 0 HH11 ARG A 53 0.540 13.468 10.139 1.00 0.00 H new ATOM 0 HH12 ARG A 53 0.979 14.535 11.477 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -1.431 16.979 10.679 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -0.132 16.514 11.781 1.00 0.00 H new ATOM 778 N PHE A 54 -3.452 10.059 4.706 1.00 0.00 N ATOM 779 CA PHE A 54 -3.347 8.703 4.179 1.00 0.00 C ATOM 780 C PHE A 54 -4.013 8.599 2.810 1.00 0.00 C ATOM 781 O PHE A 54 -4.732 7.641 2.530 1.00 0.00 O ATOM 782 CB PHE A 54 -3.987 7.705 5.147 1.00 0.00 C ATOM 783 CG PHE A 54 -3.219 7.535 6.426 1.00 0.00 C ATOM 784 CD1 PHE A 54 -3.314 8.477 7.438 1.00 0.00 C ATOM 785 CD2 PHE A 54 -2.403 6.432 6.618 1.00 0.00 C ATOM 786 CE1 PHE A 54 -2.608 8.323 8.616 1.00 0.00 C ATOM 787 CE2 PHE A 54 -1.695 6.272 7.794 1.00 0.00 C ATOM 788 CZ PHE A 54 -1.798 7.218 8.795 1.00 0.00 C ATOM 0 H PHE A 54 -4.339 10.266 5.164 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.289 8.464 4.069 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -4.999 8.036 5.381 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -4.074 6.737 4.653 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -3.947 9.342 7.304 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.319 5.688 5.839 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.689 9.066 9.396 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.062 5.408 7.930 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.247 7.094 9.715 1.00 0.00 H new ATOM 798 N GLU A 55 -3.767 9.593 1.962 1.00 0.00 N ATOM 799 CA GLU A 55 -4.343 9.614 0.623 1.00 0.00 C ATOM 800 C GLU A 55 -3.511 8.774 -0.341 1.00 0.00 C ATOM 801 O GLU A 55 -4.021 8.266 -1.340 1.00 0.00 O ATOM 802 CB GLU A 55 -4.442 11.052 0.109 1.00 0.00 C ATOM 803 CG GLU A 55 -5.795 11.696 0.362 1.00 0.00 C ATOM 804 CD GLU A 55 -5.809 13.175 0.024 1.00 0.00 C ATOM 805 OE1 GLU A 55 -4.865 13.637 -0.651 1.00 0.00 O ATOM 806 OE2 GLU A 55 -6.762 13.869 0.434 1.00 0.00 O ATOM 0 H GLU A 55 -3.173 10.393 2.179 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.344 9.186 0.679 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -3.668 11.653 0.585 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -4.239 11.061 -0.962 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.553 11.184 -0.231 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.066 11.564 1.409 1.00 0.00 H new ATOM 813 N PHE A 56 -2.225 8.633 -0.036 1.00 0.00 N ATOM 814 CA PHE A 56 -1.320 7.856 -0.875 1.00 0.00 C ATOM 815 C PHE A 56 -1.835 6.431 -1.056 1.00 0.00 C ATOM 816 O PHE A 56 -1.528 5.769 -2.048 1.00 0.00 O ATOM 817 CB PHE A 56 0.082 7.830 -0.262 1.00 0.00 C ATOM 818 CG PHE A 56 0.121 7.245 1.121 1.00 0.00 C ATOM 819 CD1 PHE A 56 0.252 5.879 1.306 1.00 0.00 C ATOM 820 CD2 PHE A 56 0.026 8.063 2.236 1.00 0.00 C ATOM 821 CE1 PHE A 56 0.289 5.338 2.577 1.00 0.00 C ATOM 822 CE2 PHE A 56 0.062 7.527 3.509 1.00 0.00 C ATOM 823 CZ PHE A 56 0.193 6.163 3.680 1.00 0.00 C ATOM 0 H PHE A 56 -1.786 9.047 0.786 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.272 8.333 -1.854 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.743 7.254 -0.910 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.474 8.846 -0.229 1.00 0.00 H new ATOM 0 HD1 PHE A 56 0.326 5.229 0.447 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.077 9.130 2.108 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.393 4.271 2.707 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.012 8.175 4.370 1.00 0.00 H new ATOM 0 HZ PHE A 56 0.220 5.742 4.674 1.00 0.00 H new ATOM 833 N LEU A 57 -2.619 5.964 -0.090 1.00 0.00 N ATOM 834 CA LEU A 57 -3.177 4.618 -0.141 1.00 0.00 C ATOM 835 C LEU A 57 -4.155 4.477 -1.303 1.00 0.00 C ATOM 836 O LEU A 57 -4.371 3.379 -1.815 1.00 0.00 O ATOM 837 CB LEU A 57 -3.880 4.285 1.176 1.00 0.00 C ATOM 838 CG LEU A 57 -2.989 3.747 2.296 1.00 0.00 C ATOM 839 CD1 LEU A 57 -3.526 4.168 3.655 1.00 0.00 C ATOM 840 CD2 LEU A 57 -2.881 2.231 2.209 1.00 0.00 C ATOM 0 H LEU A 57 -2.882 6.498 0.738 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.356 3.917 -0.294 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.378 5.185 1.536 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.658 3.549 0.973 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.992 4.170 2.176 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.879 3.776 4.439 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.551 5.256 3.715 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.534 3.774 3.786 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.243 1.865 3.014 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.873 1.790 2.303 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.449 1.952 1.248 1.00 0.00 H new ATOM 852 N GLN A 58 -4.743 5.596 -1.714 1.00 0.00 N ATOM 853 CA GLN A 58 -5.697 5.597 -2.816 1.00 0.00 C ATOM 854 C GLN A 58 -5.023 5.180 -4.120 1.00 0.00 C ATOM 855 O GLN A 58 -3.818 5.350 -4.305 1.00 0.00 O ATOM 856 CB GLN A 58 -6.325 6.983 -2.973 1.00 0.00 C ATOM 857 CG GLN A 58 -7.133 7.425 -1.764 1.00 0.00 C ATOM 858 CD GLN A 58 -8.316 6.518 -1.488 1.00 0.00 C ATOM 859 OE1 GLN A 58 -9.193 6.348 -2.336 1.00 0.00 O ATOM 860 NE2 GLN A 58 -8.346 5.930 -0.298 1.00 0.00 N ATOM 0 H GLN A 58 -4.575 6.513 -1.300 1.00 0.00 H new ATOM 0 HA GLN A 58 -6.480 4.875 -2.586 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -5.536 7.712 -3.158 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -6.971 6.983 -3.851 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -6.485 7.447 -0.888 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -7.490 8.443 -1.923 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -7.598 6.100 0.374 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -9.118 5.308 -0.056 1.00 0.00 H new ATOM 869 N PRO A 59 -5.817 4.622 -5.045 1.00 0.00 N ATOM 870 CA PRO A 59 -5.319 4.170 -6.347 1.00 0.00 C ATOM 871 C PRO A 59 -4.920 5.332 -7.250 1.00 0.00 C ATOM 872 O PRO A 59 -3.837 5.330 -7.836 1.00 0.00 O ATOM 873 CB PRO A 59 -6.512 3.417 -6.941 1.00 0.00 C ATOM 874 CG PRO A 59 -7.705 4.013 -6.278 1.00 0.00 C ATOM 875 CD PRO A 59 -7.263 4.389 -4.891 1.00 0.00 C ATOM 0 HA PRO A 59 -4.419 3.563 -6.251 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.558 3.539 -8.023 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.443 2.347 -6.744 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.060 4.887 -6.825 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.530 3.301 -6.245 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.778 5.281 -4.533 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.468 3.594 -4.175 1.00 0.00 H new ATOM 883 N TRP A 60 -5.799 6.321 -7.357 1.00 0.00 N ATOM 884 CA TRP A 60 -5.537 7.490 -8.189 1.00 0.00 C ATOM 885 C TRP A 60 -4.217 8.149 -7.802 1.00 0.00 C ATOM 886 O TRP A 60 -3.563 8.785 -8.629 1.00 0.00 O ATOM 887 CB TRP A 60 -6.680 8.498 -8.064 1.00 0.00 C ATOM 888 CG TRP A 60 -6.779 9.118 -6.703 1.00 0.00 C ATOM 889 CD1 TRP A 60 -7.576 8.709 -5.672 1.00 0.00 C ATOM 890 CD2 TRP A 60 -6.057 10.259 -6.227 1.00 0.00 C ATOM 891 NE1 TRP A 60 -7.393 9.528 -4.583 1.00 0.00 N ATOM 892 CE2 TRP A 60 -6.466 10.486 -4.898 1.00 0.00 C ATOM 893 CE3 TRP A 60 -5.104 11.110 -6.793 1.00 0.00 C ATOM 894 CZ2 TRP A 60 -5.954 11.528 -4.130 1.00 0.00 C ATOM 895 CZ3 TRP A 60 -4.598 12.144 -6.030 1.00 0.00 C ATOM 896 CH2 TRP A 60 -5.022 12.346 -4.710 1.00 0.00 C ATOM 0 H TRP A 60 -6.700 6.337 -6.878 1.00 0.00 H new ATOM 0 HA TRP A 60 -5.466 7.159 -9.225 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.543 9.286 -8.805 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.621 8.000 -8.298 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.251 7.866 -5.707 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -7.870 9.437 -3.686 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -4.769 10.962 -7.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -6.280 11.686 -3.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -3.862 12.809 -6.458 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -4.606 13.163 -4.139 1.00 0.00 H new ATOM 907 N HIS A 61 -3.831 7.993 -6.539 1.00 0.00 N ATOM 908 CA HIS A 61 -2.588 8.573 -6.043 1.00 0.00 C ATOM 909 C HIS A 61 -1.379 7.879 -6.664 1.00 0.00 C ATOM 910 O HIS A 61 -1.445 6.705 -7.027 1.00 0.00 O ATOM 911 CB HIS A 61 -2.524 8.467 -4.519 1.00 0.00 C ATOM 912 CG HIS A 61 -2.135 9.747 -3.846 1.00 0.00 C ATOM 913 ND1 HIS A 61 -0.859 10.267 -3.897 1.00 0.00 N ATOM 914 CD2 HIS A 61 -2.863 10.614 -3.104 1.00 0.00 C ATOM 915 CE1 HIS A 61 -0.818 11.397 -3.214 1.00 0.00 C ATOM 916 NE2 HIS A 61 -2.022 11.631 -2.724 1.00 0.00 N ATOM 0 H HIS A 61 -4.361 7.470 -5.841 1.00 0.00 H new ATOM 0 HA HIS A 61 -2.567 9.625 -6.328 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -3.497 8.150 -4.144 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.809 7.691 -4.247 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -3.910 10.523 -2.857 1.00 0.00 H new ATOM 0 HE1 HIS A 61 0.052 12.023 -3.079 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -2.285 12.436 -2.156 1.00 0.00 H new ATOM 924 N GLN A 62 -0.278 8.614 -6.783 1.00 0.00 N ATOM 925 CA GLN A 62 0.945 8.069 -7.362 1.00 0.00 C ATOM 926 C GLN A 62 1.789 7.377 -6.297 1.00 0.00 C ATOM 927 O GLN A 62 2.406 6.343 -6.555 1.00 0.00 O ATOM 928 CB GLN A 62 1.756 9.180 -8.031 1.00 0.00 C ATOM 929 CG GLN A 62 2.161 10.295 -7.080 1.00 0.00 C ATOM 930 CD GLN A 62 2.924 11.406 -7.774 1.00 0.00 C ATOM 931 OE1 GLN A 62 2.836 11.568 -8.992 1.00 0.00 O ATOM 932 NE2 GLN A 62 3.677 12.179 -7.002 1.00 0.00 N ATOM 0 H GLN A 62 -0.207 9.587 -6.487 1.00 0.00 H new ATOM 0 HA GLN A 62 0.665 7.331 -8.114 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.653 8.747 -8.473 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.171 9.604 -8.847 1.00 0.00 H new ATOM 0 HG2 GLN A 62 1.268 10.710 -6.612 1.00 0.00 H new ATOM 0 HG3 GLN A 62 2.776 9.881 -6.282 1.00 0.00 H new ATOM 0 HE21 GLN A 62 3.720 12.009 -5.997 1.00 0.00 H new ATOM 0 HE22 GLN A 62 4.212 12.944 -7.413 1.00 0.00 H new ATOM 941 N TYR A 63 1.812 7.953 -5.101 1.00 0.00 N ATOM 942 CA TYR A 63 2.584 7.393 -3.997 1.00 0.00 C ATOM 943 C TYR A 63 2.190 5.942 -3.739 1.00 0.00 C ATOM 944 O TYR A 63 2.984 5.153 -3.228 1.00 0.00 O ATOM 945 CB TYR A 63 2.377 8.223 -2.729 1.00 0.00 C ATOM 946 CG TYR A 63 2.942 9.622 -2.823 1.00 0.00 C ATOM 947 CD1 TYR A 63 4.188 9.853 -3.392 1.00 0.00 C ATOM 948 CD2 TYR A 63 2.229 10.714 -2.342 1.00 0.00 C ATOM 949 CE1 TYR A 63 4.708 11.130 -3.479 1.00 0.00 C ATOM 950 CE2 TYR A 63 2.741 11.994 -2.425 1.00 0.00 C ATOM 951 CZ TYR A 63 3.981 12.197 -2.994 1.00 0.00 C ATOM 952 OH TYR A 63 4.495 13.471 -3.080 1.00 0.00 O ATOM 0 H TYR A 63 1.305 8.808 -4.870 1.00 0.00 H new ATOM 0 HA TYR A 63 3.638 7.421 -4.273 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.310 8.285 -2.515 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.841 7.708 -1.888 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.760 9.020 -3.773 1.00 0.00 H new ATOM 0 HD2 TYR A 63 1.258 10.559 -1.896 1.00 0.00 H new ATOM 0 HE1 TYR A 63 5.678 11.292 -3.924 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.174 12.831 -2.046 1.00 0.00 H new ATOM 0 HH TYR A 63 3.858 14.108 -2.694 1.00 0.00 H new ATOM 962 N ASN A 64 0.957 5.598 -4.096 1.00 0.00 N ATOM 963 CA ASN A 64 0.456 4.242 -3.904 1.00 0.00 C ATOM 964 C ASN A 64 1.410 3.218 -4.510 1.00 0.00 C ATOM 965 O ASN A 64 1.536 2.100 -4.011 1.00 0.00 O ATOM 966 CB ASN A 64 -0.933 4.095 -4.530 1.00 0.00 C ATOM 967 CG ASN A 64 -1.587 2.772 -4.182 1.00 0.00 C ATOM 968 OD1 ASN A 64 -1.752 1.904 -5.039 1.00 0.00 O ATOM 969 ND2 ASN A 64 -1.965 2.614 -2.918 1.00 0.00 N ATOM 0 H ASN A 64 0.287 6.239 -4.520 1.00 0.00 H new ATOM 0 HA ASN A 64 0.386 4.056 -2.832 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -1.570 4.912 -4.191 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -0.851 4.183 -5.613 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -2.412 1.746 -2.624 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -1.808 3.361 -2.242 1.00 0.00 H new ATOM 976 N ALA A 65 2.080 3.608 -5.589 1.00 0.00 N ATOM 977 CA ALA A 65 3.026 2.726 -6.262 1.00 0.00 C ATOM 978 C ALA A 65 4.181 2.352 -5.340 1.00 0.00 C ATOM 979 O ALA A 65 4.626 1.204 -5.319 1.00 0.00 O ATOM 980 CB ALA A 65 3.551 3.384 -7.530 1.00 0.00 C ATOM 0 H ALA A 65 1.985 4.529 -6.016 1.00 0.00 H new ATOM 0 HA ALA A 65 2.501 1.810 -6.532 1.00 0.00 H new ATOM 0 HB1 ALA A 65 4.256 2.714 -8.022 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.719 3.593 -8.203 1.00 0.00 H new ATOM 0 HB3 ALA A 65 4.054 4.317 -7.274 1.00 0.00 H new ATOM 986 N TYR A 66 4.662 3.328 -4.578 1.00 0.00 N ATOM 987 CA TYR A 66 5.768 3.102 -3.655 1.00 0.00 C ATOM 988 C TYR A 66 5.332 2.223 -2.487 1.00 0.00 C ATOM 989 O TYR A 66 6.139 1.496 -1.906 1.00 0.00 O ATOM 990 CB TYR A 66 6.304 4.436 -3.131 1.00 0.00 C ATOM 991 CG TYR A 66 7.441 4.287 -2.147 1.00 0.00 C ATOM 992 CD1 TYR A 66 7.194 4.099 -0.792 1.00 0.00 C ATOM 993 CD2 TYR A 66 8.764 4.332 -2.571 1.00 0.00 C ATOM 994 CE1 TYR A 66 8.231 3.964 0.111 1.00 0.00 C ATOM 995 CE2 TYR A 66 9.807 4.196 -1.675 1.00 0.00 C ATOM 996 CZ TYR A 66 9.535 4.012 -0.335 1.00 0.00 C ATOM 997 OH TYR A 66 10.570 3.876 0.561 1.00 0.00 O ATOM 0 H TYR A 66 4.304 4.283 -4.581 1.00 0.00 H new ATOM 0 HA TYR A 66 6.561 2.587 -4.198 1.00 0.00 H new ATOM 0 HB2 TYR A 66 6.641 5.039 -3.974 1.00 0.00 H new ATOM 0 HB3 TYR A 66 5.491 4.982 -2.653 1.00 0.00 H new ATOM 0 HD1 TYR A 66 6.174 4.058 -0.439 1.00 0.00 H new ATOM 0 HD2 TYR A 66 8.981 4.476 -3.619 1.00 0.00 H new ATOM 0 HE1 TYR A 66 8.021 3.822 1.161 1.00 0.00 H new ATOM 0 HE2 TYR A 66 10.829 4.234 -2.022 1.00 0.00 H new ATOM 0 HH TYR A 66 11.425 3.932 0.085 1.00 0.00 H new ATOM 1007 N TYR A 67 4.049 2.294 -2.148 1.00 0.00 N ATOM 1008 CA TYR A 67 3.504 1.507 -1.049 1.00 0.00 C ATOM 1009 C TYR A 67 3.443 0.027 -1.416 1.00 0.00 C ATOM 1010 O TYR A 67 3.791 -0.837 -0.613 1.00 0.00 O ATOM 1011 CB TYR A 67 2.109 2.010 -0.676 1.00 0.00 C ATOM 1012 CG TYR A 67 1.393 1.127 0.321 1.00 0.00 C ATOM 1013 CD1 TYR A 67 0.622 0.051 -0.102 1.00 0.00 C ATOM 1014 CD2 TYR A 67 1.486 1.369 1.686 1.00 0.00 C ATOM 1015 CE1 TYR A 67 -0.034 -0.758 0.805 1.00 0.00 C ATOM 1016 CE2 TYR A 67 0.835 0.565 2.600 1.00 0.00 C ATOM 1017 CZ TYR A 67 0.076 -0.497 2.155 1.00 0.00 C ATOM 1018 OH TYR A 67 -0.576 -1.300 3.063 1.00 0.00 O ATOM 0 H TYR A 67 3.367 2.889 -2.619 1.00 0.00 H new ATOM 0 HA TYR A 67 4.166 1.622 -0.190 1.00 0.00 H new ATOM 0 HB2 TYR A 67 2.193 3.015 -0.264 1.00 0.00 H new ATOM 0 HB3 TYR A 67 1.505 2.086 -1.580 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.534 -0.156 -1.158 1.00 0.00 H new ATOM 0 HD2 TYR A 67 2.078 2.201 2.038 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -0.630 -1.590 0.459 1.00 0.00 H new ATOM 0 HE2 TYR A 67 0.920 0.767 3.658 1.00 0.00 H new ATOM 0 HH TYR A 67 -0.865 -2.126 2.621 1.00 0.00 H new ATOM 1028 N GLU A 68 2.998 -0.255 -2.637 1.00 0.00 N ATOM 1029 CA GLU A 68 2.890 -1.629 -3.111 1.00 0.00 C ATOM 1030 C GLU A 68 4.258 -2.306 -3.134 1.00 0.00 C ATOM 1031 O GLU A 68 4.366 -3.520 -2.961 1.00 0.00 O ATOM 1032 CB GLU A 68 2.269 -1.663 -4.509 1.00 0.00 C ATOM 1033 CG GLU A 68 0.758 -1.828 -4.500 1.00 0.00 C ATOM 1034 CD GLU A 68 0.282 -2.892 -5.470 1.00 0.00 C ATOM 1035 OE1 GLU A 68 0.338 -2.647 -6.693 1.00 0.00 O ATOM 1036 OE2 GLU A 68 -0.147 -3.969 -5.006 1.00 0.00 O ATOM 0 H GLU A 68 2.707 0.450 -3.315 1.00 0.00 H new ATOM 0 HA GLU A 68 2.245 -2.174 -2.422 1.00 0.00 H new ATOM 0 HB2 GLU A 68 2.522 -0.741 -5.032 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.712 -2.483 -5.074 1.00 0.00 H new ATOM 0 HG2 GLU A 68 0.430 -2.087 -3.493 1.00 0.00 H new ATOM 0 HG3 GLU A 68 0.291 -0.876 -4.752 1.00 0.00 H new ATOM 1043 N PHE A 69 5.301 -1.511 -3.350 1.00 0.00 N ATOM 1044 CA PHE A 69 6.662 -2.031 -3.398 1.00 0.00 C ATOM 1045 C PHE A 69 7.217 -2.234 -1.991 1.00 0.00 C ATOM 1046 O PHE A 69 7.767 -3.288 -1.673 1.00 0.00 O ATOM 1047 CB PHE A 69 7.567 -1.080 -4.183 1.00 0.00 C ATOM 1048 CG PHE A 69 9.006 -1.512 -4.216 1.00 0.00 C ATOM 1049 CD1 PHE A 69 9.463 -2.370 -5.203 1.00 0.00 C ATOM 1050 CD2 PHE A 69 9.900 -1.060 -3.259 1.00 0.00 C ATOM 1051 CE1 PHE A 69 10.786 -2.769 -5.236 1.00 0.00 C ATOM 1052 CE2 PHE A 69 11.224 -1.454 -3.288 1.00 0.00 C ATOM 1053 CZ PHE A 69 11.668 -2.311 -4.276 1.00 0.00 C ATOM 0 H PHE A 69 5.229 -0.504 -3.495 1.00 0.00 H new ATOM 0 HA PHE A 69 6.637 -2.997 -3.903 1.00 0.00 H new ATOM 0 HB2 PHE A 69 7.197 -1.000 -5.205 1.00 0.00 H new ATOM 0 HB3 PHE A 69 7.505 -0.085 -3.742 1.00 0.00 H new ATOM 0 HD1 PHE A 69 8.778 -2.731 -5.955 1.00 0.00 H new ATOM 0 HD2 PHE A 69 9.558 -0.392 -2.482 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.130 -3.438 -6.011 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.912 -1.092 -2.538 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.702 -2.622 -4.298 1.00 0.00 H new ATOM 1063 N LYS A 70 7.068 -1.215 -1.151 1.00 0.00 N ATOM 1064 CA LYS A 70 7.553 -1.279 0.223 1.00 0.00 C ATOM 1065 C LYS A 70 6.837 -2.377 1.002 1.00 0.00 C ATOM 1066 O LYS A 70 7.416 -2.999 1.893 1.00 0.00 O ATOM 1067 CB LYS A 70 7.351 0.069 0.919 1.00 0.00 C ATOM 1068 CG LYS A 70 8.407 0.376 1.967 1.00 0.00 C ATOM 1069 CD LYS A 70 9.756 0.667 1.330 1.00 0.00 C ATOM 1070 CE LYS A 70 10.895 0.055 2.132 1.00 0.00 C ATOM 1071 NZ LYS A 70 12.159 -0.002 1.346 1.00 0.00 N ATOM 0 H LYS A 70 6.615 -0.335 -1.398 1.00 0.00 H new ATOM 0 HA LYS A 70 8.617 -1.512 0.196 1.00 0.00 H new ATOM 0 HB2 LYS A 70 7.355 0.860 0.169 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.368 0.081 1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 70 8.092 1.233 2.562 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.500 -0.469 2.649 1.00 0.00 H new ATOM 0 HD2 LYS A 70 9.772 0.273 0.314 1.00 0.00 H new ATOM 0 HD3 LYS A 70 9.900 1.745 1.256 1.00 0.00 H new ATOM 0 HE2 LYS A 70 11.057 0.640 3.038 1.00 0.00 H new ATOM 0 HE3 LYS A 70 10.618 -0.951 2.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 12.910 -0.425 1.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 12.013 -0.581 0.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 12.438 0.960 1.067 1.00 0.00 H new ATOM 1085 N LYS A 71 5.575 -2.613 0.660 1.00 0.00 N ATOM 1086 CA LYS A 71 4.780 -3.638 1.324 1.00 0.00 C ATOM 1087 C LYS A 71 5.297 -5.033 0.985 1.00 0.00 C ATOM 1088 O LYS A 71 5.561 -5.840 1.875 1.00 0.00 O ATOM 1089 CB LYS A 71 3.309 -3.515 0.919 1.00 0.00 C ATOM 1090 CG LYS A 71 2.410 -4.553 1.569 1.00 0.00 C ATOM 1091 CD LYS A 71 0.962 -4.095 1.600 1.00 0.00 C ATOM 1092 CE LYS A 71 0.237 -4.450 0.311 1.00 0.00 C ATOM 1093 NZ LYS A 71 -1.046 -5.161 0.574 1.00 0.00 N ATOM 0 H LYS A 71 5.080 -2.107 -0.075 1.00 0.00 H new ATOM 0 HA LYS A 71 4.868 -3.489 2.400 1.00 0.00 H new ATOM 0 HB2 LYS A 71 2.950 -2.520 1.182 1.00 0.00 H new ATOM 0 HB3 LYS A 71 3.230 -3.606 -0.164 1.00 0.00 H new ATOM 0 HG2 LYS A 71 2.484 -5.493 1.022 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.753 -4.748 2.585 1.00 0.00 H new ATOM 0 HD2 LYS A 71 0.451 -4.557 2.445 1.00 0.00 H new ATOM 0 HD3 LYS A 71 0.924 -3.017 1.755 1.00 0.00 H new ATOM 0 HE2 LYS A 71 0.039 -3.541 -0.256 1.00 0.00 H new ATOM 0 HE3 LYS A 71 0.880 -5.077 -0.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 -1.510 -5.386 -0.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 -0.855 -6.042 1.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 -1.670 -4.553 1.142 1.00 0.00 H new ATOM 1107 N GLN A 72 5.440 -5.307 -0.308 1.00 0.00 N ATOM 1108 CA GLN A 72 5.926 -6.604 -0.763 1.00 0.00 C ATOM 1109 C GLN A 72 7.240 -6.964 -0.078 1.00 0.00 C ATOM 1110 O GLN A 72 7.523 -8.137 0.168 1.00 0.00 O ATOM 1111 CB GLN A 72 6.115 -6.597 -2.282 1.00 0.00 C ATOM 1112 CG GLN A 72 5.167 -7.531 -3.016 1.00 0.00 C ATOM 1113 CD GLN A 72 5.217 -7.348 -4.520 1.00 0.00 C ATOM 1114 OE1 GLN A 72 6.043 -7.953 -5.204 1.00 0.00 O ATOM 1115 NE2 GLN A 72 4.330 -6.510 -5.045 1.00 0.00 N ATOM 0 H GLN A 72 5.227 -4.649 -1.058 1.00 0.00 H new ATOM 0 HA GLN A 72 5.182 -7.355 -0.499 1.00 0.00 H new ATOM 0 HB2 GLN A 72 5.972 -5.582 -2.653 1.00 0.00 H new ATOM 0 HB3 GLN A 72 7.142 -6.879 -2.514 1.00 0.00 H new ATOM 0 HG2 GLN A 72 5.417 -8.563 -2.771 1.00 0.00 H new ATOM 0 HG3 GLN A 72 4.149 -7.358 -2.666 1.00 0.00 H new ATOM 0 HE21 GLN A 72 3.663 -6.029 -4.441 1.00 0.00 H new ATOM 0 HE22 GLN A 72 4.316 -6.347 -6.052 1.00 0.00 H new ATOM 1124 N PHE A 73 8.040 -5.948 0.228 1.00 0.00 N ATOM 1125 CA PHE A 73 9.325 -6.158 0.885 1.00 0.00 C ATOM 1126 C PHE A 73 9.136 -6.779 2.265 1.00 0.00 C ATOM 1127 O PHE A 73 9.554 -7.910 2.512 1.00 0.00 O ATOM 1128 CB PHE A 73 10.081 -4.833 1.008 1.00 0.00 C ATOM 1129 CG PHE A 73 11.429 -4.970 1.656 1.00 0.00 C ATOM 1130 CD1 PHE A 73 12.546 -5.288 0.900 1.00 0.00 C ATOM 1131 CD2 PHE A 73 11.580 -4.781 3.020 1.00 0.00 C ATOM 1132 CE1 PHE A 73 13.788 -5.415 1.493 1.00 0.00 C ATOM 1133 CE2 PHE A 73 12.820 -4.906 3.619 1.00 0.00 C ATOM 1134 CZ PHE A 73 13.925 -5.223 2.854 1.00 0.00 C ATOM 0 H PHE A 73 7.821 -4.971 0.032 1.00 0.00 H new ATOM 0 HA PHE A 73 9.909 -6.846 0.274 1.00 0.00 H new ATOM 0 HB2 PHE A 73 10.206 -4.402 0.015 1.00 0.00 H new ATOM 0 HB3 PHE A 73 9.478 -4.132 1.586 1.00 0.00 H new ATOM 0 HD1 PHE A 73 12.445 -5.438 -0.165 1.00 0.00 H new ATOM 0 HD2 PHE A 73 10.719 -4.533 3.623 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.651 -5.664 0.893 1.00 0.00 H new ATOM 0 HE2 PHE A 73 12.924 -4.756 4.683 1.00 0.00 H new ATOM 0 HZ PHE A 73 14.895 -5.321 3.319 1.00 0.00 H new ATOM 1144 N PHE A 74 8.503 -6.030 3.163 1.00 0.00 N ATOM 1145 CA PHE A 74 8.259 -6.506 4.520 1.00 0.00 C ATOM 1146 C PHE A 74 7.515 -7.838 4.504 1.00 0.00 C ATOM 1147 O PHE A 74 7.738 -8.697 5.358 1.00 0.00 O ATOM 1148 CB PHE A 74 7.456 -5.470 5.309 1.00 0.00 C ATOM 1149 CG PHE A 74 8.237 -4.230 5.637 1.00 0.00 C ATOM 1150 CD1 PHE A 74 9.345 -4.292 6.467 1.00 0.00 C ATOM 1151 CD2 PHE A 74 7.863 -3.001 5.117 1.00 0.00 C ATOM 1152 CE1 PHE A 74 10.066 -3.152 6.771 1.00 0.00 C ATOM 1153 CE2 PHE A 74 8.580 -1.859 5.417 1.00 0.00 C ATOM 1154 CZ PHE A 74 9.683 -1.934 6.246 1.00 0.00 C ATOM 0 H PHE A 74 8.150 -5.092 2.975 1.00 0.00 H new ATOM 0 HA PHE A 74 9.224 -6.655 5.005 1.00 0.00 H new ATOM 0 HB2 PHE A 74 6.573 -5.192 4.734 1.00 0.00 H new ATOM 0 HB3 PHE A 74 7.104 -5.924 6.235 1.00 0.00 H new ATOM 0 HD1 PHE A 74 9.649 -5.242 6.881 1.00 0.00 H new ATOM 0 HD2 PHE A 74 7.001 -2.935 4.470 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.928 -3.214 7.419 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.279 -0.908 5.004 1.00 0.00 H new ATOM 0 HZ PHE A 74 10.244 -1.042 6.483 1.00 0.00 H new ATOM 1164 N LEU A 75 6.630 -8.003 3.526 1.00 0.00 N ATOM 1165 CA LEU A 75 5.852 -9.230 3.398 1.00 0.00 C ATOM 1166 C LEU A 75 6.766 -10.446 3.294 1.00 0.00 C ATOM 1167 O LEU A 75 6.748 -11.323 4.158 1.00 0.00 O ATOM 1168 CB LEU A 75 4.943 -9.154 2.170 1.00 0.00 C ATOM 1169 CG LEU A 75 3.456 -8.936 2.448 1.00 0.00 C ATOM 1170 CD1 LEU A 75 2.726 -8.546 1.172 1.00 0.00 C ATOM 1171 CD2 LEU A 75 2.838 -10.186 3.057 1.00 0.00 C ATOM 0 H LEU A 75 6.434 -7.303 2.811 1.00 0.00 H new ATOM 0 HA LEU A 75 5.237 -9.337 4.292 1.00 0.00 H new ATOM 0 HB2 LEU A 75 5.295 -8.344 1.532 1.00 0.00 H new ATOM 0 HB3 LEU A 75 5.054 -10.078 1.603 1.00 0.00 H new ATOM 0 HG LEU A 75 3.356 -8.120 3.164 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.669 -8.395 1.389 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.151 -7.623 0.777 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.835 -9.340 0.433 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.779 -10.012 3.248 1.00 0.00 H new ATOM 0 HD22 LEU A 75 2.950 -11.021 2.365 1.00 0.00 H new ATOM 0 HD23 LEU A 75 3.342 -10.421 3.994 1.00 0.00 H new