USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 480 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 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.218 X(o=-0.22,f=-0.46) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.151 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -0.0427 X(o=-0.043,f=-0.5) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.109 K(o=-0.11,f=-1.1!) USER MOD Single : A 51 ASN : amide:sc= -1.55 K(o=-1.5,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.275 USER MOD Single : A 60 THR OG1 : rot -45:sc= 0.376 USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 GLN : amide:sc= -0.843 K(o=-0.84,f=-5.3!) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 0.655 -8.781 2.520 1.00 0.00 N ATOM 219 CA TYR A 17 0.528 -7.332 2.628 1.00 0.00 C ATOM 220 C TYR A 17 -0.806 -6.859 2.058 1.00 0.00 C ATOM 221 O TYR A 17 -1.558 -7.640 1.477 1.00 0.00 O ATOM 222 CB TYR A 17 1.681 -6.643 1.898 1.00 0.00 C ATOM 223 CG TYR A 17 2.972 -6.627 2.685 1.00 0.00 C ATOM 224 CD1 TYR A 17 3.547 -7.807 3.138 1.00 0.00 C ATOM 225 CD2 TYR A 17 3.618 -5.431 2.974 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.727 -7.798 3.858 1.00 0.00 C ATOM 227 CE2 TYR A 17 4.798 -5.412 3.692 1.00 0.00 C ATOM 228 CZ TYR A 17 5.348 -6.598 4.131 1.00 0.00 C ATOM 229 OH TYR A 17 6.524 -6.584 4.847 1.00 0.00 O ATOM 0 HA TYR A 17 0.566 -7.066 3.684 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.851 -7.148 0.947 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.393 -5.617 1.668 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.064 -8.749 2.924 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.190 -4.500 2.631 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.160 -8.725 4.204 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.287 -4.474 3.908 1.00 0.00 H new ATOM 0 HH TYR A 17 6.832 -5.660 4.952 1.00 0.00 H new ATOM 239 N GLY A 18 -1.091 -5.571 2.228 1.00 0.00 N ATOM 240 CA GLY A 18 -2.333 -5.014 1.725 1.00 0.00 C ATOM 241 C GLY A 18 -2.271 -4.704 0.242 1.00 0.00 C ATOM 242 O GLY A 18 -1.227 -4.301 -0.270 1.00 0.00 O ATOM 0 H GLY A 18 -0.484 -4.904 2.705 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.145 -5.717 1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.567 -4.102 2.274 1.00 0.00 H new ATOM 246 N GLU A 19 -3.391 -4.894 -0.448 1.00 0.00 N ATOM 247 CA GLU A 19 -3.458 -4.634 -1.880 1.00 0.00 C ATOM 248 C GLU A 19 -4.326 -3.414 -2.173 1.00 0.00 C ATOM 249 O GLU A 19 -5.352 -3.200 -1.528 1.00 0.00 O ATOM 250 CB GLU A 19 -4.011 -5.855 -2.617 1.00 0.00 C ATOM 251 CG GLU A 19 -4.147 -5.651 -4.118 1.00 0.00 C ATOM 252 CD GLU A 19 -2.805 -5.547 -4.816 1.00 0.00 C ATOM 253 OE1 GLU A 19 -1.869 -6.268 -4.411 1.00 0.00 O ATOM 254 OE2 GLU A 19 -2.690 -4.745 -5.766 1.00 0.00 O ATOM 0 H GLU A 19 -4.264 -5.227 -0.038 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.447 -4.432 -2.233 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.357 -6.707 -2.433 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.987 -6.107 -2.203 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.711 -6.481 -4.544 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.722 -4.745 -4.307 1.00 0.00 H new ATOM 261 N ALA A 20 -3.905 -2.615 -3.148 1.00 0.00 N ATOM 262 CA ALA A 20 -4.643 -1.418 -3.527 1.00 0.00 C ATOM 263 C ALA A 20 -4.433 -1.085 -5.001 1.00 0.00 C ATOM 264 O ALA A 20 -3.430 -1.475 -5.598 1.00 0.00 O ATOM 265 CB ALA A 20 -4.227 -0.242 -2.655 1.00 0.00 C ATOM 0 H ALA A 20 -3.056 -2.776 -3.690 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.704 -1.613 -3.373 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.787 0.646 -2.950 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.436 -0.472 -1.610 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.160 -0.056 -2.780 1.00 0.00 H new ATOM 271 N VAL A 21 -5.386 -0.363 -5.582 1.00 0.00 N ATOM 272 CA VAL A 21 -5.304 0.022 -6.986 1.00 0.00 C ATOM 273 C VAL A 21 -5.649 1.494 -7.172 1.00 0.00 C ATOM 274 O VAL A 21 -6.659 1.976 -6.660 1.00 0.00 O ATOM 275 CB VAL A 21 -6.246 -0.830 -7.857 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.227 -0.344 -9.298 1.00 0.00 C ATOM 277 CG2 VAL A 21 -5.864 -2.300 -7.776 1.00 0.00 C ATOM 0 H VAL A 21 -6.223 -0.033 -5.102 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.275 -0.149 -7.303 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.261 -0.721 -7.476 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.899 -0.958 -9.898 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.554 0.695 -9.336 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.214 -0.420 -9.694 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.540 -2.887 -8.398 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.841 -2.430 -8.130 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.936 -2.638 -6.742 1.00 0.00 H new ATOM 287 N ALA A 22 -4.804 2.206 -7.912 1.00 0.00 N ATOM 288 CA ALA A 22 -5.021 3.624 -8.169 1.00 0.00 C ATOM 289 C ALA A 22 -6.200 3.837 -9.112 1.00 0.00 C ATOM 290 O ALA A 22 -6.198 3.347 -10.242 1.00 0.00 O ATOM 291 CB ALA A 22 -3.761 4.255 -8.745 1.00 0.00 C ATOM 0 H ALA A 22 -3.963 1.823 -8.344 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.256 4.108 -7.221 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.937 5.314 -8.932 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.941 4.143 -8.035 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.501 3.760 -9.681 1.00 0.00 H new ATOM 297 N GLN A 23 -7.204 4.568 -8.642 1.00 0.00 N ATOM 298 CA GLN A 23 -8.390 4.844 -9.444 1.00 0.00 C ATOM 299 C GLN A 23 -8.241 6.158 -10.203 1.00 0.00 C ATOM 300 O GLN A 23 -8.578 6.246 -11.384 1.00 0.00 O ATOM 301 CB GLN A 23 -9.634 4.894 -8.554 1.00 0.00 C ATOM 302 CG GLN A 23 -10.080 3.529 -8.055 1.00 0.00 C ATOM 303 CD GLN A 23 -10.386 2.566 -9.185 1.00 0.00 C ATOM 304 OE1 GLN A 23 -10.959 2.949 -10.205 1.00 0.00 O ATOM 305 NE2 GLN A 23 -10.005 1.306 -9.008 1.00 0.00 N ATOM 0 H GLN A 23 -7.220 4.980 -7.709 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.502 4.038 -10.169 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.432 5.537 -7.697 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.451 5.353 -9.111 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.300 3.105 -7.423 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.967 3.646 -7.432 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.533 1.032 -8.146 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.185 0.612 -9.734 1.00 0.00 H new ATOM 314 N TYR A 24 -7.733 7.176 -9.518 1.00 0.00 N ATOM 315 CA TYR A 24 -7.542 8.488 -10.128 1.00 0.00 C ATOM 316 C TYR A 24 -6.090 8.939 -10.002 1.00 0.00 C ATOM 317 O TYR A 24 -5.445 8.723 -8.975 1.00 0.00 O ATOM 318 CB TYR A 24 -8.465 9.516 -9.475 1.00 0.00 C ATOM 319 CG TYR A 24 -9.892 9.038 -9.321 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.249 8.173 -8.295 1.00 0.00 C ATOM 321 CD2 TYR A 24 -10.882 9.453 -10.202 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.550 7.733 -8.152 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.187 9.020 -10.066 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.516 8.160 -9.039 1.00 0.00 C ATOM 325 OH TYR A 24 -13.814 7.724 -8.900 1.00 0.00 O ATOM 0 H TYR A 24 -7.446 7.119 -8.541 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.789 8.409 -11.187 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.069 9.775 -8.493 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.459 10.428 -10.072 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.496 7.839 -7.597 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.627 10.126 -11.007 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -11.810 7.058 -7.350 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -12.945 9.353 -10.760 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.369 8.119 -9.605 1.00 0.00 H new ATOM 335 N THR A 25 -5.580 9.569 -11.057 1.00 0.00 N ATOM 336 CA THR A 25 -4.205 10.053 -11.066 1.00 0.00 C ATOM 337 C THR A 25 -3.999 11.150 -10.029 1.00 0.00 C ATOM 338 O THR A 25 -4.664 12.185 -10.066 1.00 0.00 O ATOM 339 CB THR A 25 -3.809 10.592 -12.454 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.131 9.630 -13.464 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.323 10.912 -12.506 1.00 0.00 C ATOM 0 H THR A 25 -6.099 9.756 -11.915 1.00 0.00 H new ATOM 0 HA THR A 25 -3.570 9.202 -10.819 1.00 0.00 H new ATOM 0 HB THR A 25 -4.369 11.509 -12.636 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.878 9.981 -14.343 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.067 11.291 -13.495 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.087 11.667 -11.756 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.749 10.008 -12.304 1.00 0.00 H new ATOM 349 N PHE A 26 -3.075 10.917 -9.104 1.00 0.00 N ATOM 350 CA PHE A 26 -2.782 11.888 -8.054 1.00 0.00 C ATOM 351 C PHE A 26 -1.462 12.604 -8.328 1.00 0.00 C ATOM 352 O PHE A 26 -0.584 12.073 -9.009 1.00 0.00 O ATOM 353 CB PHE A 26 -2.726 11.195 -6.691 1.00 0.00 C ATOM 354 CG PHE A 26 -2.449 12.135 -5.553 1.00 0.00 C ATOM 355 CD1 PHE A 26 -1.147 12.429 -5.181 1.00 0.00 C ATOM 356 CD2 PHE A 26 -3.490 12.723 -4.854 1.00 0.00 C ATOM 357 CE1 PHE A 26 -0.888 13.293 -4.133 1.00 0.00 C ATOM 358 CE2 PHE A 26 -3.237 13.588 -3.806 1.00 0.00 C ATOM 359 CZ PHE A 26 -1.936 13.873 -3.445 1.00 0.00 C ATOM 0 H PHE A 26 -2.516 10.065 -9.059 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.582 12.629 -8.045 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.674 10.688 -6.511 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.953 10.427 -6.714 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.325 11.978 -5.716 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.511 12.503 -5.131 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.131 13.514 -3.853 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -4.058 14.041 -3.270 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.737 14.548 -2.626 1.00 0.00 H new ATOM 369 N LYS A 27 -1.330 13.813 -7.795 1.00 0.00 N ATOM 370 CA LYS A 27 -0.120 14.604 -7.979 1.00 0.00 C ATOM 371 C LYS A 27 0.273 15.308 -6.685 1.00 0.00 C ATOM 372 O LYS A 27 -0.498 16.094 -6.135 1.00 0.00 O ATOM 373 CB LYS A 27 -0.324 15.635 -9.091 1.00 0.00 C ATOM 374 CG LYS A 27 0.920 16.449 -9.402 1.00 0.00 C ATOM 375 CD LYS A 27 0.912 16.955 -10.834 1.00 0.00 C ATOM 376 CE LYS A 27 1.210 15.838 -11.822 1.00 0.00 C ATOM 377 NZ LYS A 27 1.507 16.364 -13.182 1.00 0.00 N ATOM 0 H LYS A 27 -2.048 14.267 -7.231 1.00 0.00 H new ATOM 0 HA LYS A 27 0.686 13.927 -8.262 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.647 15.121 -9.996 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.129 16.312 -8.804 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.983 17.294 -8.717 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.807 15.837 -9.236 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.060 17.393 -11.061 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.652 17.747 -10.945 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.059 15.255 -11.465 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.357 15.161 -11.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.705 15.571 -13.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.688 16.899 -13.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.337 16.990 -13.139 1.00 0.00 H new ATOM 391 N GLY A 28 1.479 15.022 -6.203 1.00 0.00 N ATOM 392 CA GLY A 28 1.954 15.637 -4.977 1.00 0.00 C ATOM 393 C GLY A 28 3.364 16.176 -5.108 1.00 0.00 C ATOM 394 O GLY A 28 4.241 15.513 -5.662 1.00 0.00 O ATOM 0 H GLY A 28 2.136 14.375 -6.640 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.282 16.449 -4.697 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.922 14.905 -4.170 1.00 0.00 H new ATOM 398 N ASP A 29 3.585 17.382 -4.596 1.00 0.00 N ATOM 399 CA ASP A 29 4.900 18.011 -4.658 1.00 0.00 C ATOM 400 C ASP A 29 5.684 17.755 -3.376 1.00 0.00 C ATOM 401 O ASP A 29 6.916 17.725 -3.385 1.00 0.00 O ATOM 402 CB ASP A 29 4.759 19.515 -4.894 1.00 0.00 C ATOM 403 CG ASP A 29 6.049 20.266 -4.631 1.00 0.00 C ATOM 404 OD1 ASP A 29 7.122 19.754 -5.015 1.00 0.00 O ATOM 405 OD2 ASP A 29 5.987 21.366 -4.043 1.00 0.00 O ATOM 0 H ASP A 29 2.870 17.944 -4.133 1.00 0.00 H new ATOM 0 HA ASP A 29 5.448 17.571 -5.491 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.443 19.690 -5.922 1.00 0.00 H new ATOM 0 HB3 ASP A 29 3.974 19.909 -4.248 1.00 0.00 H new ATOM 410 N LEU A 30 4.966 17.573 -2.274 1.00 0.00 N ATOM 411 CA LEU A 30 5.595 17.320 -0.983 1.00 0.00 C ATOM 412 C LEU A 30 6.054 15.869 -0.874 1.00 0.00 C ATOM 413 O LEU A 30 5.555 14.997 -1.583 1.00 0.00 O ATOM 414 CB LEU A 30 4.622 17.646 0.154 1.00 0.00 C ATOM 415 CG LEU A 30 4.006 19.045 0.129 1.00 0.00 C ATOM 416 CD1 LEU A 30 2.732 19.081 0.958 1.00 0.00 C ATOM 417 CD2 LEU A 30 5.004 20.075 0.637 1.00 0.00 C ATOM 0 H LEU A 30 3.947 17.596 -2.249 1.00 0.00 H new ATOM 0 HA LEU A 30 6.470 17.965 -0.901 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.814 16.915 0.135 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.146 17.518 1.101 1.00 0.00 H new ATOM 0 HG LEU A 30 3.752 19.292 -0.902 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.307 20.084 0.929 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.013 18.370 0.551 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.961 18.814 1.990 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.549 21.065 0.612 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.289 19.832 1.661 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.890 20.067 0.002 1.00 0.00 H new ATOM 429 N GLU A 31 7.005 15.621 0.020 1.00 0.00 N ATOM 430 CA GLU A 31 7.530 14.276 0.221 1.00 0.00 C ATOM 431 C GLU A 31 6.421 13.317 0.645 1.00 0.00 C ATOM 432 O GLU A 31 6.070 12.393 -0.088 1.00 0.00 O ATOM 433 CB GLU A 31 8.639 14.289 1.276 1.00 0.00 C ATOM 434 CG GLU A 31 9.606 13.123 1.158 1.00 0.00 C ATOM 435 CD GLU A 31 10.309 13.082 -0.186 1.00 0.00 C ATOM 436 OE1 GLU A 31 10.757 14.149 -0.653 1.00 0.00 O ATOM 437 OE2 GLU A 31 10.409 11.983 -0.769 1.00 0.00 O ATOM 0 H GLU A 31 7.427 16.333 0.616 1.00 0.00 H new ATOM 0 HA GLU A 31 7.944 13.930 -0.726 1.00 0.00 H new ATOM 0 HB2 GLU A 31 9.196 15.222 1.193 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.186 14.275 2.267 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.350 13.191 1.951 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.064 12.189 1.309 1.00 0.00 H new ATOM 444 N VAL A 32 5.875 13.544 1.835 1.00 0.00 N ATOM 445 CA VAL A 32 4.805 12.701 2.358 1.00 0.00 C ATOM 446 C VAL A 32 3.755 12.419 1.289 1.00 0.00 C ATOM 447 O VAL A 32 3.154 11.346 1.263 1.00 0.00 O ATOM 448 CB VAL A 32 4.120 13.353 3.574 1.00 0.00 C ATOM 449 CG1 VAL A 32 5.119 13.557 4.703 1.00 0.00 C ATOM 450 CG2 VAL A 32 3.475 14.673 3.177 1.00 0.00 C ATOM 0 H VAL A 32 6.155 14.304 2.455 1.00 0.00 H new ATOM 0 HA VAL A 32 5.265 11.763 2.669 1.00 0.00 H new ATOM 0 HB VAL A 32 3.336 12.684 3.930 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.618 14.019 5.554 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.530 12.593 5.003 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.926 14.205 4.362 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.996 15.120 4.048 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.239 15.351 2.795 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.728 14.495 2.403 1.00 0.00 H new ATOM 460 N GLU A 33 3.540 13.390 0.407 1.00 0.00 N ATOM 461 CA GLU A 33 2.563 13.246 -0.665 1.00 0.00 C ATOM 462 C GLU A 33 3.152 12.465 -1.837 1.00 0.00 C ATOM 463 O GLU A 33 3.914 13.007 -2.638 1.00 0.00 O ATOM 464 CB GLU A 33 2.088 14.620 -1.141 1.00 0.00 C ATOM 465 CG GLU A 33 1.681 15.549 -0.010 1.00 0.00 C ATOM 466 CD GLU A 33 0.269 15.288 0.480 1.00 0.00 C ATOM 467 OE1 GLU A 33 -0.685 15.702 -0.212 1.00 0.00 O ATOM 468 OE2 GLU A 33 0.119 14.671 1.556 1.00 0.00 O ATOM 0 H GLU A 33 4.030 14.285 0.414 1.00 0.00 H new ATOM 0 HA GLU A 33 1.711 12.691 -0.272 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.884 15.091 -1.718 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.241 14.489 -1.815 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.377 15.431 0.820 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.759 16.582 -0.348 1.00 0.00 H new ATOM 475 N LEU A 34 2.791 11.190 -1.931 1.00 0.00 N ATOM 476 CA LEU A 34 3.284 10.333 -3.004 1.00 0.00 C ATOM 477 C LEU A 34 2.394 10.441 -4.238 1.00 0.00 C ATOM 478 O LEU A 34 1.216 10.786 -4.138 1.00 0.00 O ATOM 479 CB LEU A 34 3.349 8.880 -2.533 1.00 0.00 C ATOM 480 CG LEU A 34 3.484 7.824 -3.631 1.00 0.00 C ATOM 481 CD1 LEU A 34 4.912 7.778 -4.154 1.00 0.00 C ATOM 482 CD2 LEU A 34 3.060 6.457 -3.112 1.00 0.00 C ATOM 0 H LEU A 34 2.159 10.727 -1.278 1.00 0.00 H new ATOM 0 HA LEU A 34 4.287 10.666 -3.272 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.194 8.777 -1.852 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.448 8.665 -1.958 1.00 0.00 H new ATOM 0 HG LEU A 34 2.825 8.098 -4.455 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.989 7.021 -4.935 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.181 8.751 -4.564 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.590 7.529 -3.338 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.163 5.718 -3.907 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.693 6.175 -2.270 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.021 6.498 -2.787 1.00 0.00 H new ATOM 494 N SER A 35 2.963 10.141 -5.401 1.00 0.00 N ATOM 495 CA SER A 35 2.222 10.205 -6.654 1.00 0.00 C ATOM 496 C SER A 35 2.116 8.824 -7.294 1.00 0.00 C ATOM 497 O SER A 35 3.017 7.995 -7.163 1.00 0.00 O ATOM 498 CB SER A 35 2.899 11.177 -7.622 1.00 0.00 C ATOM 499 OG SER A 35 3.087 12.447 -7.021 1.00 0.00 O ATOM 0 H SER A 35 3.936 9.851 -5.501 1.00 0.00 H new ATOM 0 HA SER A 35 1.216 10.563 -6.435 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.862 10.773 -7.934 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.291 11.283 -8.521 1.00 0.00 H new ATOM 0 HG SER A 35 3.523 13.050 -7.659 1.00 0.00 H new ATOM 505 N PHE A 36 1.009 8.583 -7.988 1.00 0.00 N ATOM 506 CA PHE A 36 0.783 7.303 -8.648 1.00 0.00 C ATOM 507 C PHE A 36 -0.206 7.452 -9.801 1.00 0.00 C ATOM 508 O PHE A 36 -1.175 8.205 -9.708 1.00 0.00 O ATOM 509 CB PHE A 36 0.261 6.273 -7.644 1.00 0.00 C ATOM 510 CG PHE A 36 -0.892 6.770 -6.819 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.139 6.960 -7.392 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.728 7.047 -5.471 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.202 7.417 -6.636 1.00 0.00 C ATOM 514 CE2 PHE A 36 -1.788 7.504 -4.711 1.00 0.00 C ATOM 515 CZ PHE A 36 -3.025 7.690 -5.294 1.00 0.00 C ATOM 0 H PHE A 36 0.254 9.258 -8.108 1.00 0.00 H new ATOM 0 HA PHE A 36 1.735 6.958 -9.051 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.048 5.377 -8.182 1.00 0.00 H new ATOM 0 HB3 PHE A 36 1.074 5.981 -6.979 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.282 6.749 -8.441 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.238 6.904 -5.010 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.169 7.560 -7.094 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.648 7.716 -3.661 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.854 8.049 -4.701 1.00 0.00 H new ATOM 525 N ARG A 37 0.048 6.729 -10.887 1.00 0.00 N ATOM 526 CA ARG A 37 -0.817 6.782 -12.059 1.00 0.00 C ATOM 527 C ARG A 37 -1.905 5.715 -11.980 1.00 0.00 C ATOM 528 O ARG A 37 -1.641 4.570 -11.613 1.00 0.00 O ATOM 529 CB ARG A 37 0.006 6.596 -13.336 1.00 0.00 C ATOM 530 CG ARG A 37 0.867 7.798 -13.686 1.00 0.00 C ATOM 531 CD ARG A 37 1.127 7.878 -15.183 1.00 0.00 C ATOM 532 NE ARG A 37 1.717 9.157 -15.567 1.00 0.00 N ATOM 533 CZ ARG A 37 1.736 9.612 -16.815 1.00 0.00 C ATOM 534 NH1 ARG A 37 1.200 8.897 -17.793 1.00 0.00 N ATOM 535 NH2 ARG A 37 2.290 10.787 -17.086 1.00 0.00 N ATOM 0 H ARG A 37 0.846 6.100 -10.979 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.295 7.761 -12.084 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.647 5.722 -13.221 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.669 6.389 -14.166 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.374 8.711 -13.352 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.816 7.735 -13.153 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.793 7.068 -15.479 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.191 7.734 -15.722 1.00 0.00 H new ATOM 0 HE ARG A 37 2.137 9.733 -14.837 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.771 7.994 -17.589 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.216 9.249 -18.750 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.702 11.342 -16.336 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.304 11.135 -18.045 1.00 0.00 H new ATOM 549 N LYS A 38 -3.129 6.098 -12.328 1.00 0.00 N ATOM 550 CA LYS A 38 -4.258 5.175 -12.298 1.00 0.00 C ATOM 551 C LYS A 38 -3.868 3.820 -12.879 1.00 0.00 C ATOM 552 O LYS A 38 -3.299 3.741 -13.968 1.00 0.00 O ATOM 553 CB LYS A 38 -5.439 5.756 -13.078 1.00 0.00 C ATOM 554 CG LYS A 38 -6.588 4.779 -13.258 1.00 0.00 C ATOM 555 CD LYS A 38 -7.577 5.268 -14.302 1.00 0.00 C ATOM 556 CE LYS A 38 -8.941 4.622 -14.124 1.00 0.00 C ATOM 557 NZ LYS A 38 -9.955 5.201 -15.048 1.00 0.00 N ATOM 0 H LYS A 38 -3.365 7.042 -12.634 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.552 5.033 -11.258 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.805 6.643 -12.560 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.092 6.080 -14.059 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.196 3.806 -13.554 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.101 4.640 -12.306 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.675 6.351 -14.233 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.195 5.046 -15.298 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -8.860 3.549 -14.300 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.273 4.752 -13.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.871 4.733 -14.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.051 6.220 -14.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.652 5.055 -16.032 1.00 0.00 H new ATOM 571 N GLY A 39 -4.178 2.755 -12.146 1.00 0.00 N ATOM 572 CA GLY A 39 -3.854 1.417 -12.608 1.00 0.00 C ATOM 573 C GLY A 39 -2.651 0.834 -11.892 1.00 0.00 C ATOM 574 O GLY A 39 -2.543 -0.382 -11.736 1.00 0.00 O ATOM 0 H GLY A 39 -4.647 2.794 -11.241 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.714 0.765 -12.457 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.658 1.443 -13.680 1.00 0.00 H new ATOM 578 N GLU A 40 -1.743 1.702 -11.459 1.00 0.00 N ATOM 579 CA GLU A 40 -0.541 1.265 -10.759 1.00 0.00 C ATOM 580 C GLU A 40 -0.899 0.456 -9.516 1.00 0.00 C ATOM 581 O GLU A 40 -1.972 0.628 -8.937 1.00 0.00 O ATOM 582 CB GLU A 40 0.316 2.471 -10.367 1.00 0.00 C ATOM 583 CG GLU A 40 1.251 2.938 -11.470 1.00 0.00 C ATOM 584 CD GLU A 40 2.551 2.158 -11.501 1.00 0.00 C ATOM 585 OE1 GLU A 40 2.553 0.990 -11.058 1.00 0.00 O ATOM 586 OE2 GLU A 40 3.567 2.716 -11.966 1.00 0.00 O ATOM 0 H GLU A 40 -1.817 2.712 -11.581 1.00 0.00 H new ATOM 0 HA GLU A 40 0.030 0.628 -11.434 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.339 3.295 -10.085 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.905 2.216 -9.486 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.749 2.839 -12.433 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.470 3.997 -11.332 1.00 0.00 H new ATOM 593 N HIS A 41 0.007 -0.428 -9.111 1.00 0.00 N ATOM 594 CA HIS A 41 -0.212 -1.264 -7.937 1.00 0.00 C ATOM 595 C HIS A 41 0.654 -0.800 -6.769 1.00 0.00 C ATOM 596 O HIS A 41 1.851 -1.085 -6.720 1.00 0.00 O ATOM 597 CB HIS A 41 0.093 -2.728 -8.262 1.00 0.00 C ATOM 598 CG HIS A 41 -1.085 -3.479 -8.801 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.437 -4.739 -8.367 1.00 0.00 N ATOM 600 CD2 HIS A 41 -1.995 -3.140 -9.744 1.00 0.00 C ATOM 601 CE1 HIS A 41 -2.512 -5.144 -9.020 1.00 0.00 C ATOM 602 NE2 HIS A 41 -2.870 -4.192 -9.862 1.00 0.00 N ATOM 0 H HIS A 41 0.900 -0.584 -9.579 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.259 -1.174 -7.649 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.904 -2.769 -8.990 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.449 -3.225 -7.360 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -2.027 -2.215 -10.300 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -3.012 -6.092 -8.888 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -3.667 -4.231 -10.497 1.00 0.00 H new ATOM 611 N ILE A 42 0.040 -0.084 -5.833 1.00 0.00 N ATOM 612 CA ILE A 42 0.755 0.420 -4.667 1.00 0.00 C ATOM 613 C ILE A 42 0.668 -0.561 -3.502 1.00 0.00 C ATOM 614 O ILE A 42 -0.422 -0.866 -3.015 1.00 0.00 O ATOM 615 CB ILE A 42 0.204 1.786 -4.216 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.043 2.718 -5.418 1.00 0.00 C ATOM 617 CG2 ILE A 42 1.123 2.409 -3.174 1.00 0.00 C ATOM 618 CD1 ILE A 42 -1.028 3.769 -5.228 1.00 0.00 C ATOM 0 H ILE A 42 -0.950 0.160 -5.859 1.00 0.00 H new ATOM 0 HA ILE A 42 1.798 0.538 -4.962 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.776 1.635 -3.764 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.995 3.212 -5.615 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.195 2.123 -6.300 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.721 3.374 -2.865 1.00 0.00 H new ATOM 0 HG22 ILE A 42 1.191 1.750 -2.308 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.116 2.550 -3.602 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.087 4.394 -6.119 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.989 3.283 -5.062 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.781 4.389 -4.366 1.00 0.00 H new ATOM 630 N CYS A 43 1.820 -1.050 -3.059 1.00 0.00 N ATOM 631 CA CYS A 43 1.875 -1.996 -1.951 1.00 0.00 C ATOM 632 C CYS A 43 1.605 -1.294 -0.623 1.00 0.00 C ATOM 633 O CYS A 43 2.330 -0.377 -0.235 1.00 0.00 O ATOM 634 CB CYS A 43 3.239 -2.686 -1.909 1.00 0.00 C ATOM 635 SG CYS A 43 3.259 -4.221 -0.954 1.00 0.00 S ATOM 0 H CYS A 43 2.730 -0.807 -3.451 1.00 0.00 H new ATOM 0 HA CYS A 43 1.101 -2.747 -2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.557 -2.901 -2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.970 -1.997 -1.485 1.00 0.00 H new ATOM 0 HG CYS A 43 4.454 -4.732 -0.979 1.00 0.00 H new ATOM 641 N LEU A 44 0.557 -1.730 0.066 1.00 0.00 N ATOM 642 CA LEU A 44 0.190 -1.143 1.352 1.00 0.00 C ATOM 643 C LEU A 44 1.056 -1.704 2.475 1.00 0.00 C ATOM 644 O LEU A 44 0.756 -2.760 3.033 1.00 0.00 O ATOM 645 CB LEU A 44 -1.287 -1.405 1.650 1.00 0.00 C ATOM 646 CG LEU A 44 -2.279 -0.962 0.574 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.674 -1.480 0.887 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.288 0.555 0.448 1.00 0.00 C ATOM 0 H LEU A 44 -0.054 -2.487 -0.242 1.00 0.00 H new ATOM 0 HA LEU A 44 0.358 -0.068 1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.419 -2.474 1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.544 -0.901 2.582 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.962 -1.384 -0.380 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.366 -1.154 0.110 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.658 -2.569 0.925 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.000 -1.088 1.850 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.000 0.852 -0.322 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.579 0.998 1.401 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.292 0.903 0.175 1.00 0.00 H new ATOM 660 N ILE A 45 2.126 -0.990 2.803 1.00 0.00 N ATOM 661 CA ILE A 45 3.033 -1.416 3.861 1.00 0.00 C ATOM 662 C ILE A 45 2.396 -1.237 5.235 1.00 0.00 C ATOM 663 O ILE A 45 2.038 -2.211 5.897 1.00 0.00 O ATOM 664 CB ILE A 45 4.359 -0.633 3.817 1.00 0.00 C ATOM 665 CG1 ILE A 45 4.997 -0.749 2.431 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.311 -1.142 4.888 1.00 0.00 C ATOM 667 CD1 ILE A 45 5.927 0.396 2.097 1.00 0.00 C ATOM 0 H ILE A 45 2.387 -0.113 2.351 1.00 0.00 H new ATOM 0 HA ILE A 45 3.240 -2.473 3.692 1.00 0.00 H new ATOM 0 HB ILE A 45 4.150 0.418 4.015 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.551 -1.686 2.372 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.209 -0.797 1.680 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.243 -0.579 4.844 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.856 -1.014 5.870 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.517 -2.199 4.719 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.343 0.248 1.100 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.373 1.334 2.123 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.736 0.432 2.826 1.00 0.00 H new ATOM 679 N ARG A 46 2.255 0.015 5.657 1.00 0.00 N ATOM 680 CA ARG A 46 1.661 0.324 6.952 1.00 0.00 C ATOM 681 C ARG A 46 0.512 1.316 6.800 1.00 0.00 C ATOM 682 O ARG A 46 0.714 2.458 6.389 1.00 0.00 O ATOM 683 CB ARG A 46 2.718 0.891 7.901 1.00 0.00 C ATOM 684 CG ARG A 46 3.706 -0.147 8.404 1.00 0.00 C ATOM 685 CD ARG A 46 3.180 -0.865 9.638 1.00 0.00 C ATOM 686 NE ARG A 46 3.500 -0.145 10.868 1.00 0.00 N ATOM 687 CZ ARG A 46 4.727 -0.062 11.373 1.00 0.00 C ATOM 688 NH1 ARG A 46 5.742 -0.650 10.756 1.00 0.00 N ATOM 689 NH2 ARG A 46 4.939 0.612 12.496 1.00 0.00 N ATOM 0 H ARG A 46 2.544 0.833 5.120 1.00 0.00 H new ATOM 0 HA ARG A 46 1.266 -0.601 7.372 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.265 1.683 7.390 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.219 1.349 8.755 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.905 -0.873 7.616 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.655 0.336 8.639 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.099 -0.981 9.557 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.606 -1.867 9.683 1.00 0.00 H new ATOM 0 HE ARG A 46 2.741 0.319 11.367 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.583 -1.168 9.892 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.682 -0.585 11.145 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.160 1.067 12.973 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.881 0.675 12.883 1.00 0.00 H new ATOM 703 N LYS A 47 -0.695 0.872 7.136 1.00 0.00 N ATOM 704 CA LYS A 47 -1.877 1.719 7.039 1.00 0.00 C ATOM 705 C LYS A 47 -1.766 2.918 7.976 1.00 0.00 C ATOM 706 O LYS A 47 -1.907 2.783 9.192 1.00 0.00 O ATOM 707 CB LYS A 47 -3.135 0.915 7.370 1.00 0.00 C ATOM 708 CG LYS A 47 -4.364 1.777 7.608 1.00 0.00 C ATOM 709 CD LYS A 47 -5.608 0.929 7.815 1.00 0.00 C ATOM 710 CE LYS A 47 -6.821 1.789 8.137 1.00 0.00 C ATOM 711 NZ LYS A 47 -6.909 2.103 9.589 1.00 0.00 N ATOM 0 H LYS A 47 -0.880 -0.071 7.478 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.947 2.086 6.015 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.339 0.224 6.553 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.947 0.312 8.258 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.203 2.408 8.482 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.513 2.442 6.758 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.804 0.343 6.917 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.437 0.221 8.626 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.770 2.717 7.567 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.727 1.271 7.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.749 2.690 9.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.984 1.219 10.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.056 2.620 9.885 1.00 0.00 H new ATOM 725 N VAL A 48 -1.512 4.091 7.403 1.00 0.00 N ATOM 726 CA VAL A 48 -1.385 5.313 8.188 1.00 0.00 C ATOM 727 C VAL A 48 -2.631 5.555 9.033 1.00 0.00 C ATOM 728 O VAL A 48 -2.590 5.454 10.258 1.00 0.00 O ATOM 729 CB VAL A 48 -1.145 6.537 7.284 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.008 7.800 8.120 1.00 0.00 C ATOM 731 CG2 VAL A 48 0.086 6.324 6.417 1.00 0.00 C ATOM 0 H VAL A 48 -1.390 4.220 6.399 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.525 5.181 8.844 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.007 6.658 6.628 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.839 8.654 7.464 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.922 7.958 8.693 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.165 7.695 8.803 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.241 7.198 5.784 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.958 6.177 7.054 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.058 5.444 5.791 1.00 0.00 H new ATOM 741 N ASN A 49 -3.737 5.876 8.369 1.00 0.00 N ATOM 742 CA ASN A 49 -4.995 6.134 9.060 1.00 0.00 C ATOM 743 C ASN A 49 -6.165 5.500 8.313 1.00 0.00 C ATOM 744 O ASN A 49 -5.977 4.842 7.291 1.00 0.00 O ATOM 745 CB ASN A 49 -5.223 7.640 9.204 1.00 0.00 C ATOM 746 CG ASN A 49 -4.517 8.218 10.415 1.00 0.00 C ATOM 747 OD1 ASN A 49 -4.410 7.568 11.455 1.00 0.00 O ATOM 748 ND2 ASN A 49 -4.029 9.446 10.285 1.00 0.00 N ATOM 0 H ASN A 49 -3.787 5.964 7.354 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.934 5.687 10.052 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -4.870 8.146 8.305 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -6.292 7.837 9.282 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -3.543 9.887 11.066 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -4.140 9.949 9.404 1.00 0.00 H new ATOM 755 N GLU A 50 -7.372 5.706 8.831 1.00 0.00 N ATOM 756 CA GLU A 50 -8.572 5.155 8.213 1.00 0.00 C ATOM 757 C GLU A 50 -8.884 5.868 6.900 1.00 0.00 C ATOM 758 O GLU A 50 -9.672 5.380 6.089 1.00 0.00 O ATOM 759 CB GLU A 50 -9.763 5.273 9.165 1.00 0.00 C ATOM 760 CG GLU A 50 -9.930 6.660 9.764 1.00 0.00 C ATOM 761 CD GLU A 50 -11.225 6.810 10.538 1.00 0.00 C ATOM 762 OE1 GLU A 50 -11.632 5.835 11.205 1.00 0.00 O ATOM 763 OE2 GLU A 50 -11.831 7.900 10.477 1.00 0.00 O ATOM 0 H GLU A 50 -7.544 6.250 9.676 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.389 4.102 8.000 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.674 5.006 8.629 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.645 4.550 9.972 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.089 6.869 10.426 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.900 7.402 8.966 1.00 0.00 H new ATOM 770 N ASN A 51 -8.261 7.023 6.698 1.00 0.00 N ATOM 771 CA ASN A 51 -8.473 7.805 5.486 1.00 0.00 C ATOM 772 C ASN A 51 -7.162 8.005 4.732 1.00 0.00 C ATOM 773 O ASN A 51 -7.150 8.515 3.611 1.00 0.00 O ATOM 774 CB ASN A 51 -9.088 9.162 5.829 1.00 0.00 C ATOM 775 CG ASN A 51 -10.604 9.119 5.863 1.00 0.00 C ATOM 776 OD1 ASN A 51 -11.274 9.931 5.228 1.00 0.00 O ATOM 777 ND2 ASN A 51 -11.151 8.165 6.610 1.00 0.00 N ATOM 0 H ASN A 51 -7.604 7.439 7.358 1.00 0.00 H new ATOM 0 HA ASN A 51 -9.161 7.254 4.845 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -8.715 9.492 6.799 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -8.765 9.900 5.095 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -12.166 8.086 6.673 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -10.556 7.513 7.120 1.00 0.00 H new ATOM 784 N TRP A 52 -6.061 7.599 5.353 1.00 0.00 N ATOM 785 CA TRP A 52 -4.744 7.732 4.740 1.00 0.00 C ATOM 786 C TRP A 52 -4.037 6.383 4.669 1.00 0.00 C ATOM 787 O TRP A 52 -4.369 5.457 5.410 1.00 0.00 O ATOM 788 CB TRP A 52 -3.890 8.727 5.529 1.00 0.00 C ATOM 789 CG TRP A 52 -4.367 10.143 5.411 1.00 0.00 C ATOM 790 CD1 TRP A 52 -5.285 10.767 6.206 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.952 11.109 4.440 1.00 0.00 C ATOM 792 NE1 TRP A 52 -5.465 12.064 5.788 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.658 12.299 4.706 1.00 0.00 C ATOM 794 CE3 TRP A 52 -3.050 11.087 3.373 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -4.491 13.451 3.943 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.885 12.231 2.616 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.601 13.400 2.904 1.00 0.00 C ATOM 0 H TRP A 52 -6.054 7.175 6.281 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.880 8.104 3.724 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.887 8.439 6.580 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.859 8.668 5.179 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -5.795 10.309 7.041 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -6.097 12.742 6.214 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.492 10.191 3.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -5.044 14.353 4.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -2.192 12.224 1.788 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.448 14.278 2.294 1.00 0.00 H new ATOM 808 N TYR A 53 -3.062 6.278 3.772 1.00 0.00 N ATOM 809 CA TYR A 53 -2.309 5.040 3.603 1.00 0.00 C ATOM 810 C TYR A 53 -0.885 5.328 3.140 1.00 0.00 C ATOM 811 O TYR A 53 -0.646 6.265 2.377 1.00 0.00 O ATOM 812 CB TYR A 53 -3.011 4.128 2.597 1.00 0.00 C ATOM 813 CG TYR A 53 -4.207 3.400 3.170 1.00 0.00 C ATOM 814 CD1 TYR A 53 -4.047 2.227 3.898 1.00 0.00 C ATOM 815 CD2 TYR A 53 -5.494 3.885 2.984 1.00 0.00 C ATOM 816 CE1 TYR A 53 -5.136 1.558 4.423 1.00 0.00 C ATOM 817 CE2 TYR A 53 -6.589 3.223 3.506 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.405 2.061 4.224 1.00 0.00 C ATOM 819 OH TYR A 53 -7.493 1.398 4.745 1.00 0.00 O ATOM 0 H TYR A 53 -2.775 7.035 3.151 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.262 4.537 4.569 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.334 4.724 1.743 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.296 3.396 2.223 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.054 1.832 4.056 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.642 4.795 2.422 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -4.995 0.647 4.986 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.584 3.614 3.352 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.313 1.884 4.516 1.00 0.00 H new ATOM 829 N GLU A 54 0.058 4.514 3.606 1.00 0.00 N ATOM 830 CA GLU A 54 1.459 4.681 3.240 1.00 0.00 C ATOM 831 C GLU A 54 1.936 3.519 2.373 1.00 0.00 C ATOM 832 O GLU A 54 1.968 2.371 2.816 1.00 0.00 O ATOM 833 CB GLU A 54 2.329 4.787 4.494 1.00 0.00 C ATOM 834 CG GLU A 54 3.814 4.906 4.196 1.00 0.00 C ATOM 835 CD GLU A 54 4.671 4.743 5.436 1.00 0.00 C ATOM 836 OE1 GLU A 54 4.239 4.031 6.367 1.00 0.00 O ATOM 837 OE2 GLU A 54 5.775 5.326 5.477 1.00 0.00 O ATOM 0 H GLU A 54 -0.123 3.733 4.237 1.00 0.00 H new ATOM 0 HA GLU A 54 1.550 5.603 2.666 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.013 5.654 5.073 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.161 3.909 5.118 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.095 4.151 3.462 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.014 5.878 3.746 1.00 0.00 H new ATOM 844 N GLY A 55 2.308 3.825 1.134 1.00 0.00 N ATOM 845 CA GLY A 55 2.777 2.797 0.224 1.00 0.00 C ATOM 846 C GLY A 55 4.008 3.226 -0.552 1.00 0.00 C ATOM 847 O GLY A 55 4.477 4.355 -0.408 1.00 0.00 O ATOM 0 H GLY A 55 2.293 4.767 0.744 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.004 1.893 0.788 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.980 2.544 -0.476 1.00 0.00 H new ATOM 851 N ARG A 56 4.532 2.323 -1.374 1.00 0.00 N ATOM 852 CA ARG A 56 5.717 2.614 -2.172 1.00 0.00 C ATOM 853 C ARG A 56 5.480 2.274 -3.640 1.00 0.00 C ATOM 854 O ARG A 56 4.566 1.517 -3.973 1.00 0.00 O ATOM 855 CB ARG A 56 6.919 1.831 -1.644 1.00 0.00 C ATOM 856 CG ARG A 56 6.863 0.344 -1.956 1.00 0.00 C ATOM 857 CD ARG A 56 8.253 -0.273 -1.981 1.00 0.00 C ATOM 858 NE ARG A 56 8.668 -0.739 -0.661 1.00 0.00 N ATOM 859 CZ ARG A 56 8.058 -1.719 -0.003 1.00 0.00 C ATOM 860 NH1 ARG A 56 7.012 -2.332 -0.540 1.00 0.00 N ATOM 861 NH2 ARG A 56 8.495 -2.089 1.195 1.00 0.00 N ATOM 0 H ARG A 56 4.155 1.384 -1.505 1.00 0.00 H new ATOM 0 HA ARG A 56 5.925 3.681 -2.092 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.830 2.249 -2.072 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.983 1.965 -0.564 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.252 -0.163 -1.209 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.379 0.192 -2.921 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.266 -1.108 -2.681 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.969 0.462 -2.348 1.00 0.00 H new ATOM 0 HE ARG A 56 9.470 -0.288 -0.220 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.674 -2.052 -1.461 1.00 0.00 H new ATOM 0 HH12 ARG A 56 6.546 -3.084 -0.033 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.300 -1.621 1.611 1.00 0.00 H new ATOM 0 HH22 ARG A 56 8.026 -2.841 1.699 1.00 0.00 H new ATOM 875 N ILE A 57 6.308 2.836 -4.515 1.00 0.00 N ATOM 876 CA ILE A 57 6.189 2.591 -5.946 1.00 0.00 C ATOM 877 C ILE A 57 7.389 1.812 -6.472 1.00 0.00 C ATOM 878 O ILE A 57 8.170 2.323 -7.277 1.00 0.00 O ATOM 879 CB ILE A 57 6.059 3.908 -6.734 1.00 0.00 C ATOM 880 CG1 ILE A 57 4.914 4.753 -6.172 1.00 0.00 C ATOM 881 CG2 ILE A 57 5.838 3.621 -8.212 1.00 0.00 C ATOM 882 CD1 ILE A 57 3.572 4.056 -6.214 1.00 0.00 C ATOM 0 H ILE A 57 7.069 3.464 -4.257 1.00 0.00 H new ATOM 0 HA ILE A 57 5.284 2.000 -6.091 1.00 0.00 H new ATOM 0 HB ILE A 57 6.986 4.471 -6.628 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.143 5.021 -5.141 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.849 5.683 -6.736 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.748 4.561 -8.756 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.684 3.055 -8.603 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.924 3.041 -8.337 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.807 4.713 -5.800 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.321 3.812 -7.246 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.619 3.139 -5.626 1.00 0.00 H new ATOM 894 N THR A 58 7.531 0.572 -6.015 1.00 0.00 N ATOM 895 CA THR A 58 8.636 -0.278 -6.439 1.00 0.00 C ATOM 896 C THR A 58 8.999 -0.021 -7.898 1.00 0.00 C ATOM 897 O THR A 58 8.125 0.038 -8.762 1.00 0.00 O ATOM 898 CB THR A 58 8.299 -1.770 -6.261 1.00 0.00 C ATOM 899 OG1 THR A 58 8.206 -2.087 -4.867 1.00 0.00 O ATOM 900 CG2 THR A 58 9.356 -2.647 -6.915 1.00 0.00 C ATOM 0 H THR A 58 6.893 0.134 -5.350 1.00 0.00 H new ATOM 0 HA THR A 58 9.487 -0.028 -5.806 1.00 0.00 H new ATOM 0 HB THR A 58 7.341 -1.963 -6.744 1.00 0.00 H new ATOM 0 HG1 THR A 58 7.990 -3.037 -4.761 1.00 0.00 H new ATOM 0 HG21 THR A 58 9.095 -3.696 -6.776 1.00 0.00 H new ATOM 0 HG22 THR A 58 9.405 -2.424 -7.981 1.00 0.00 H new ATOM 0 HG23 THR A 58 10.326 -2.450 -6.458 1.00 0.00 H new ATOM 908 N GLY A 59 10.293 0.127 -8.165 1.00 0.00 N ATOM 909 CA GLY A 59 10.746 0.375 -9.521 1.00 0.00 C ATOM 910 C GLY A 59 11.192 1.808 -9.731 1.00 0.00 C ATOM 911 O GLY A 59 12.105 2.075 -10.514 1.00 0.00 O ATOM 0 H GLY A 59 11.035 0.080 -7.467 1.00 0.00 H new ATOM 0 HA2 GLY A 59 11.572 -0.297 -9.753 1.00 0.00 H new ATOM 0 HA3 GLY A 59 9.941 0.143 -10.218 1.00 0.00 H new ATOM 915 N THR A 60 10.545 2.736 -9.033 1.00 0.00 N ATOM 916 CA THR A 60 10.879 4.150 -9.148 1.00 0.00 C ATOM 917 C THR A 60 11.608 4.646 -7.905 1.00 0.00 C ATOM 918 O THR A 60 12.567 5.411 -8.000 1.00 0.00 O ATOM 919 CB THR A 60 9.618 5.007 -9.366 1.00 0.00 C ATOM 920 OG1 THR A 60 8.666 4.752 -8.328 1.00 0.00 O ATOM 921 CG2 THR A 60 8.991 4.713 -10.720 1.00 0.00 C ATOM 0 H THR A 60 9.786 2.534 -8.382 1.00 0.00 H new ATOM 0 HA THR A 60 11.534 4.251 -10.014 1.00 0.00 H new ATOM 0 HB THR A 60 9.911 6.057 -9.339 1.00 0.00 H new ATOM 0 HG1 THR A 60 8.594 3.786 -8.181 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.102 5.330 -10.851 1.00 0.00 H new ATOM 0 HG22 THR A 60 9.708 4.937 -11.510 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.713 3.660 -10.771 1.00 0.00 H new ATOM 929 N GLY A 61 11.146 4.206 -6.738 1.00 0.00 N ATOM 930 CA GLY A 61 11.768 4.616 -5.491 1.00 0.00 C ATOM 931 C GLY A 61 10.944 5.645 -4.745 1.00 0.00 C ATOM 932 O GLY A 61 11.390 6.195 -3.737 1.00 0.00 O ATOM 0 H GLY A 61 10.353 3.573 -6.634 1.00 0.00 H new ATOM 0 HA2 GLY A 61 11.914 3.742 -4.856 1.00 0.00 H new ATOM 0 HA3 GLY A 61 12.756 5.027 -5.699 1.00 0.00 H new ATOM 936 N ARG A 62 9.739 5.909 -5.238 1.00 0.00 N ATOM 937 CA ARG A 62 8.852 6.881 -4.611 1.00 0.00 C ATOM 938 C ARG A 62 8.079 6.249 -3.458 1.00 0.00 C ATOM 939 O ARG A 62 7.375 5.256 -3.642 1.00 0.00 O ATOM 940 CB ARG A 62 7.874 7.450 -5.642 1.00 0.00 C ATOM 941 CG ARG A 62 8.557 8.111 -6.829 1.00 0.00 C ATOM 942 CD ARG A 62 7.616 8.232 -8.017 1.00 0.00 C ATOM 943 NE ARG A 62 7.940 9.382 -8.857 1.00 0.00 N ATOM 944 CZ ARG A 62 7.887 10.640 -8.433 1.00 0.00 C ATOM 945 NH1 ARG A 62 7.528 10.908 -7.185 1.00 0.00 N ATOM 946 NH2 ARG A 62 8.197 11.632 -9.257 1.00 0.00 N ATOM 0 H ARG A 62 9.354 5.463 -6.071 1.00 0.00 H new ATOM 0 HA ARG A 62 9.465 7.690 -4.214 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.232 6.647 -6.004 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.227 8.179 -5.153 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.911 9.101 -6.541 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.434 7.530 -7.116 1.00 0.00 H new ATOM 0 HD2 ARG A 62 7.667 7.321 -8.614 1.00 0.00 H new ATOM 0 HD3 ARG A 62 6.590 8.322 -7.659 1.00 0.00 H new ATOM 0 HE ARG A 62 8.222 9.210 -9.822 1.00 0.00 H new ATOM 0 HH11 ARG A 62 7.292 10.147 -6.548 1.00 0.00 H new ATOM 0 HH12 ARG A 62 7.488 11.875 -6.862 1.00 0.00 H new ATOM 0 HH21 ARG A 62 8.476 11.429 -10.217 1.00 0.00 H new ATOM 0 HH22 ARG A 62 8.156 12.598 -8.931 1.00 0.00 H new ATOM 960 N GLN A 63 8.218 6.830 -2.271 1.00 0.00 N ATOM 961 CA GLN A 63 7.533 6.322 -1.088 1.00 0.00 C ATOM 962 C GLN A 63 6.883 7.457 -0.305 1.00 0.00 C ATOM 963 O GLN A 63 7.552 8.407 0.102 1.00 0.00 O ATOM 964 CB GLN A 63 8.514 5.564 -0.191 1.00 0.00 C ATOM 965 CG GLN A 63 7.964 5.258 1.192 1.00 0.00 C ATOM 966 CD GLN A 63 8.583 4.018 1.806 1.00 0.00 C ATOM 967 OE1 GLN A 63 9.732 3.679 1.521 1.00 0.00 O ATOM 968 NE2 GLN A 63 7.824 3.334 2.654 1.00 0.00 N ATOM 0 H GLN A 63 8.798 7.652 -2.103 1.00 0.00 H new ATOM 0 HA GLN A 63 6.750 5.639 -1.418 1.00 0.00 H new ATOM 0 HB2 GLN A 63 8.790 4.629 -0.678 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.427 6.151 -0.088 1.00 0.00 H new ATOM 0 HG2 GLN A 63 8.143 6.111 1.847 1.00 0.00 H new ATOM 0 HG3 GLN A 63 6.884 5.126 1.128 1.00 0.00 H new ATOM 0 HE21 GLN A 63 6.877 3.652 2.861 1.00 0.00 H new ATOM 0 HE22 GLN A 63 8.188 2.491 3.098 1.00 0.00 H new ATOM 977 N GLY A 64 5.574 7.353 -0.097 1.00 0.00 N ATOM 978 CA GLY A 64 4.856 8.378 0.636 1.00 0.00 C ATOM 979 C GLY A 64 3.417 7.991 0.917 1.00 0.00 C ATOM 980 O GLY A 64 2.952 6.942 0.471 1.00 0.00 O ATOM 0 H GLY A 64 4.998 6.577 -0.423 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.368 8.571 1.579 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.874 9.307 0.067 1.00 0.00 H new ATOM 984 N ILE A 65 2.711 8.838 1.658 1.00 0.00 N ATOM 985 CA ILE A 65 1.318 8.577 1.998 1.00 0.00 C ATOM 986 C ILE A 65 0.377 9.185 0.962 1.00 0.00 C ATOM 987 O ILE A 65 0.773 10.051 0.181 1.00 0.00 O ATOM 988 CB ILE A 65 0.963 9.136 3.389 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.056 10.664 3.387 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.882 8.545 4.447 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.153 11.325 4.405 1.00 0.00 C ATOM 0 H ILE A 65 3.081 9.711 2.034 1.00 0.00 H new ATOM 0 HA ILE A 65 1.193 7.494 2.009 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.062 8.853 3.628 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.087 10.958 3.583 1.00 0.00 H new ATOM 0 HG13 ILE A 65 0.803 11.034 2.394 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.619 8.949 5.424 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.771 7.461 4.461 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.916 8.801 4.215 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.271 12.407 4.348 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.884 11.061 4.197 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.421 10.984 5.405 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.870 8.728 0.965 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.869 9.227 0.027 1.00 0.00 C ATOM 1005 C PHE A 66 -3.280 8.957 0.540 1.00 0.00 C ATOM 1006 O PHE A 66 -3.518 8.038 1.325 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.680 8.577 -1.346 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.528 7.084 -1.286 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -2.636 6.267 -1.131 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -0.277 6.498 -1.385 1.00 0.00 C ATOM 1011 CE1 PHE A 66 -2.500 4.893 -1.076 1.00 0.00 C ATOM 1012 CE2 PHE A 66 -0.134 5.123 -1.330 1.00 0.00 C ATOM 1013 CZ PHE A 66 -1.247 4.320 -1.174 1.00 0.00 C ATOM 0 H PHE A 66 -1.213 8.013 1.606 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.736 10.305 -0.067 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.535 8.822 -1.976 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.799 9.005 -1.824 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -3.618 6.709 -1.052 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.597 7.121 -1.506 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -3.372 4.268 -0.957 1.00 0.00 H new ATOM 0 HE2 PHE A 66 0.847 4.678 -1.409 1.00 0.00 H new ATOM 0 HZ PHE A 66 -1.138 3.246 -1.129 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.241 9.777 0.088 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.645 9.648 0.487 1.00 0.00 C ATOM 1025 C PRO A 67 -6.300 8.401 -0.094 1.00 0.00 C ATOM 1026 O PRO A 67 -6.206 8.139 -1.293 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.295 10.910 -0.085 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.427 11.295 -1.233 1.00 0.00 C ATOM 1029 CD PRO A 67 -4.029 10.894 -0.849 1.00 0.00 C ATOM 0 HA PRO A 67 -5.754 9.549 1.567 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.318 10.717 -0.409 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.341 11.704 0.660 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.741 10.789 -2.146 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.487 12.366 -1.425 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.446 10.586 -1.717 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.490 11.716 -0.379 1.00 0.00 H new ATOM 1037 N ALA A 68 -6.966 7.633 0.763 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.639 6.414 0.334 1.00 0.00 C ATOM 1039 C ALA A 68 -8.776 6.726 -0.634 1.00 0.00 C ATOM 1040 O ALA A 68 -9.113 5.913 -1.495 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.166 5.649 1.539 1.00 0.00 C ATOM 0 H ALA A 68 -7.053 7.834 1.759 1.00 0.00 H new ATOM 0 HA ALA A 68 -6.912 5.792 -0.188 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -8.666 4.741 1.203 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.336 5.385 2.194 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -8.874 6.273 2.085 1.00 0.00 H new ATOM 1047 N SER A 69 -9.363 7.910 -0.487 1.00 0.00 N ATOM 1048 CA SER A 69 -10.465 8.327 -1.347 1.00 0.00 C ATOM 1049 C SER A 69 -10.019 8.405 -2.804 1.00 0.00 C ATOM 1050 O SER A 69 -10.841 8.538 -3.710 1.00 0.00 O ATOM 1051 CB SER A 69 -11.006 9.685 -0.894 1.00 0.00 C ATOM 1052 OG SER A 69 -11.331 9.670 0.486 1.00 0.00 O ATOM 0 H SER A 69 -9.094 8.596 0.218 1.00 0.00 H new ATOM 0 HA SER A 69 -11.257 7.582 -1.268 1.00 0.00 H new ATOM 0 HB2 SER A 69 -10.263 10.459 -1.088 1.00 0.00 H new ATOM 0 HB3 SER A 69 -11.891 9.940 -1.477 1.00 0.00 H new ATOM 0 HG SER A 69 -11.673 10.549 0.751 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.711 8.322 -3.021 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.154 8.385 -4.366 1.00 0.00 C ATOM 1060 C TYR A 70 -7.873 6.986 -4.906 1.00 0.00 C ATOM 1061 O TYR A 70 -8.068 6.715 -6.091 1.00 0.00 O ATOM 1062 CB TYR A 70 -6.868 9.212 -4.369 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.107 10.705 -4.348 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -7.749 11.311 -3.276 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.690 11.510 -5.402 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -7.970 12.674 -3.253 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -6.906 12.874 -5.387 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.546 13.451 -4.311 1.00 0.00 C ATOM 1069 OH TYR A 70 -7.764 14.810 -4.292 1.00 0.00 O ATOM 0 H TYR A 70 -8.017 8.211 -2.282 1.00 0.00 H new ATOM 0 HA TYR A 70 -8.888 8.864 -5.014 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.267 8.937 -3.502 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.285 8.958 -5.254 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.081 10.706 -2.446 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -6.189 11.061 -6.247 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.472 13.129 -2.412 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.575 13.485 -6.214 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.404 15.211 -5.111 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.417 6.100 -4.027 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.111 4.727 -4.413 1.00 0.00 C ATOM 1081 C VAL A 71 -8.197 3.768 -3.938 1.00 0.00 C ATOM 1082 O VAL A 71 -9.066 4.141 -3.150 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.755 4.273 -3.843 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.645 5.215 -4.287 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.816 4.188 -2.325 1.00 0.00 C ATOM 0 H VAL A 71 -7.251 6.308 -3.042 1.00 0.00 H new ATOM 0 HA VAL A 71 -7.064 4.707 -5.502 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.533 3.279 -4.232 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.694 4.877 -3.874 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.586 5.221 -5.375 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.858 6.223 -3.930 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -4.849 3.866 -1.939 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.062 5.168 -1.915 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.581 3.470 -2.031 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.139 2.532 -4.422 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.119 1.519 -4.047 1.00 0.00 C ATOM 1097 C GLN A 72 -8.490 0.461 -3.146 1.00 0.00 C ATOM 1098 O GLN A 72 -7.498 -0.170 -3.511 1.00 0.00 O ATOM 1099 CB GLN A 72 -9.705 0.859 -5.295 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.757 -0.195 -4.989 1.00 0.00 C ATOM 1101 CD GLN A 72 -12.064 0.406 -4.513 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -12.075 1.374 -3.751 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -13.177 -0.163 -4.961 1.00 0.00 N ATOM 0 H GLN A 72 -7.425 2.208 -5.074 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.920 2.011 -3.495 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.147 1.628 -5.929 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -8.898 0.400 -5.866 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.940 -0.791 -5.883 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -10.375 -0.874 -4.227 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -13.123 -0.963 -5.591 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -14.086 0.200 -4.675 1.00 0.00 H new ATOM 1112 N VAL A 73 -9.072 0.274 -1.966 1.00 0.00 N ATOM 1113 CA VAL A 73 -8.569 -0.709 -1.012 1.00 0.00 C ATOM 1114 C VAL A 73 -9.249 -2.060 -1.205 1.00 0.00 C ATOM 1115 O VAL A 73 -10.471 -2.172 -1.104 1.00 0.00 O ATOM 1116 CB VAL A 73 -8.783 -0.241 0.439 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -8.253 -1.279 1.418 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -8.118 1.107 0.668 1.00 0.00 C ATOM 0 H VAL A 73 -9.892 0.790 -1.647 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.500 -0.814 -1.198 1.00 0.00 H new ATOM 0 HB VAL A 73 -9.853 -0.126 0.611 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.413 -0.931 2.439 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -8.779 -2.222 1.269 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -7.187 -1.428 1.248 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -8.280 1.422 1.699 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -7.048 1.022 0.478 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -8.549 1.845 -0.009 1.00 0.00 H new ATOM 1128 N SER A 74 -8.448 -3.084 -1.483 1.00 0.00 N ATOM 1129 CA SER A 74 -8.973 -4.428 -1.694 1.00 0.00 C ATOM 1130 C SER A 74 -8.771 -5.290 -0.452 1.00 0.00 C ATOM 1131 O SER A 74 -9.638 -6.085 -0.087 1.00 0.00 O ATOM 1132 CB SER A 74 -8.291 -5.082 -2.897 1.00 0.00 C ATOM 1133 OG SER A 74 -8.375 -4.253 -4.044 1.00 0.00 O ATOM 0 H SER A 74 -7.434 -3.009 -1.567 1.00 0.00 H new ATOM 0 HA SER A 74 -10.042 -4.347 -1.891 1.00 0.00 H new ATOM 0 HB2 SER A 74 -7.245 -5.279 -2.663 1.00 0.00 H new ATOM 0 HB3 SER A 74 -8.758 -6.045 -3.105 1.00 0.00 H new ATOM 0 HG SER A 74 -7.930 -4.693 -4.799 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.623 -5.126 0.196 1.00 0.00 N ATOM 1140 CA ARG A 75 -7.306 -5.889 1.396 1.00 0.00 C ATOM 1141 C ARG A 75 -6.403 -5.087 2.328 1.00 0.00 C ATOM 1142 O ARG A 75 -5.209 -4.934 2.071 1.00 0.00 O ATOM 1143 CB ARG A 75 -6.629 -7.209 1.024 1.00 0.00 C ATOM 1144 CG ARG A 75 -6.329 -8.099 2.220 1.00 0.00 C ATOM 1145 CD ARG A 75 -6.054 -9.532 1.793 1.00 0.00 C ATOM 1146 NE ARG A 75 -5.144 -10.211 2.711 1.00 0.00 N ATOM 1147 CZ ARG A 75 -4.437 -11.287 2.385 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -4.534 -11.803 1.166 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -3.631 -11.849 3.275 1.00 0.00 N ATOM 0 H ARG A 75 -6.896 -4.470 -0.091 1.00 0.00 H new ATOM 0 HA ARG A 75 -8.239 -6.102 1.917 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -7.269 -7.752 0.329 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.698 -6.995 0.499 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.467 -7.707 2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -7.172 -8.079 2.910 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -6.994 -10.082 1.741 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -5.627 -9.536 0.790 1.00 0.00 H new ATOM 0 HE ARG A 75 -5.046 -9.838 3.655 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -5.152 -11.373 0.478 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -3.990 -12.629 0.917 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -3.553 -11.455 4.213 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -3.089 -12.675 3.022 1.00 0.00 H new ATOM 1163 N GLU A 76 -6.981 -4.577 3.411 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.227 -3.789 4.380 1.00 0.00 C ATOM 1165 C GLU A 76 -5.094 -4.611 4.985 1.00 0.00 C ATOM 1166 O GLU A 76 -5.218 -5.815 5.212 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.153 -3.282 5.488 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.282 -2.400 4.982 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.520 -2.481 5.855 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -10.151 -3.559 5.890 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -9.859 -1.467 6.500 1.00 0.00 O ATOM 0 H GLU A 76 -7.968 -4.695 3.640 1.00 0.00 H new ATOM 0 HA GLU A 76 -5.794 -2.935 3.859 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.579 -4.137 6.013 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -6.564 -2.722 6.215 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -7.939 -1.366 4.939 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.539 -2.693 3.964 1.00 0.00 H new ATOM 1178 N PRO A 77 -3.960 -3.946 5.253 1.00 0.00 N ATOM 1179 CA PRO A 77 -2.781 -4.596 5.836 1.00 0.00 C ATOM 1180 C PRO A 77 -3.002 -5.002 7.288 1.00 0.00 C ATOM 1181 O PRO A 77 -4.137 -5.055 7.763 1.00 0.00 O ATOM 1182 CB PRO A 77 -1.699 -3.516 5.741 1.00 0.00 C ATOM 1183 CG PRO A 77 -2.448 -2.229 5.724 1.00 0.00 C ATOM 1184 CD PRO A 77 -3.741 -2.511 5.009 1.00 0.00 C ATOM 0 HA PRO A 77 -2.527 -5.521 5.318 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.016 -3.565 6.589 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.098 -3.636 4.840 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -2.632 -1.871 6.737 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -1.879 -1.453 5.211 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -4.558 -1.907 5.403 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -3.667 -2.291 3.944 1.00 0.00 H new