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= -0.395 X(o=-0.39,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.126 X(o=-0.13,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= -0.359 X(o=-0.36,f=-0.32) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 GLN : amide:sc= -0.518 X(o=-0.52,f=-0.32) USER MOD Single : A 61 HIS : no HD1:sc= -3 K(o=-3,f=-2.2) USER MOD Single : A 62 GLN : amide:sc= -0.489 X(o=-0.49,f=-0.49) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -0.456 X(o=-0.46,f=-0.014) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 150:sc= -2.55! USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ -155:sc= -0.0363 (180deg=-0.207) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 180 N ILE A 17 6.965 3.548 -10.216 1.00 0.00 N ATOM 181 CA ILE A 17 6.932 4.123 -8.877 1.00 0.00 C ATOM 182 C ILE A 17 7.620 5.484 -8.846 1.00 0.00 C ATOM 183 O ILE A 17 8.634 5.693 -9.513 1.00 0.00 O ATOM 184 CB ILE A 17 7.606 3.196 -7.849 1.00 0.00 C ATOM 185 CG1 ILE A 17 7.052 1.775 -7.972 1.00 0.00 C ATOM 186 CG2 ILE A 17 7.401 3.730 -6.439 1.00 0.00 C ATOM 187 CD1 ILE A 17 7.698 0.790 -7.021 1.00 0.00 C ATOM 0 HA ILE A 17 5.882 4.243 -8.611 1.00 0.00 H new ATOM 0 HB ILE A 17 8.676 3.168 -8.053 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.978 1.795 -7.787 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.193 1.426 -8.995 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.883 3.064 -5.724 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.838 4.725 -6.360 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.334 3.784 -6.222 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.257 -0.196 -7.164 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.769 0.741 -7.220 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.535 1.116 -5.994 1.00 0.00 H new ATOM 199 N ILE A 18 7.063 6.404 -8.067 1.00 0.00 N ATOM 200 CA ILE A 18 7.626 7.744 -7.947 1.00 0.00 C ATOM 201 C ILE A 18 8.234 7.963 -6.565 1.00 0.00 C ATOM 202 O ILE A 18 7.630 7.656 -5.538 1.00 0.00 O ATOM 203 CB ILE A 18 6.561 8.827 -8.203 1.00 0.00 C ATOM 204 CG1 ILE A 18 5.917 8.624 -9.576 1.00 0.00 C ATOM 205 CG2 ILE A 18 7.180 10.213 -8.101 1.00 0.00 C ATOM 206 CD1 ILE A 18 4.782 9.583 -9.859 1.00 0.00 C ATOM 0 H ILE A 18 6.223 6.247 -7.510 1.00 0.00 H new ATOM 0 HA ILE A 18 8.407 7.827 -8.703 1.00 0.00 H new ATOM 0 HB ILE A 18 5.785 8.741 -7.442 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.679 8.739 -10.346 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.544 7.602 -9.646 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.415 10.968 -8.284 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.596 10.353 -7.103 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.973 10.313 -8.842 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.373 9.381 -10.849 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.001 9.453 -9.110 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.153 10.607 -9.822 1.00 0.00 H new ATOM 218 N PRO A 19 9.459 8.508 -6.539 1.00 0.00 N ATOM 219 CA PRO A 19 10.176 8.783 -5.290 1.00 0.00 C ATOM 220 C PRO A 19 9.545 9.922 -4.497 1.00 0.00 C ATOM 221 O PRO A 19 9.704 11.099 -4.822 1.00 0.00 O ATOM 222 CB PRO A 19 11.578 9.174 -5.764 1.00 0.00 C ATOM 223 CG PRO A 19 11.380 9.690 -7.147 1.00 0.00 C ATOM 224 CD PRO A 19 10.239 8.899 -7.725 1.00 0.00 C ATOM 0 HA PRO A 19 10.162 7.927 -4.616 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.017 9.934 -5.117 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.253 8.318 -5.754 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.150 10.756 -7.137 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.284 9.564 -7.743 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.646 9.497 -8.417 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.593 8.029 -8.278 1.00 0.00 H new ATOM 232 N PRO A 20 8.811 9.568 -3.432 1.00 0.00 N ATOM 233 CA PRO A 20 8.141 10.547 -2.571 1.00 0.00 C ATOM 234 C PRO A 20 9.129 11.361 -1.742 1.00 0.00 C ATOM 235 O PRO A 20 10.311 11.031 -1.640 1.00 0.00 O ATOM 236 CB PRO A 20 7.267 9.680 -1.661 1.00 0.00 C ATOM 237 CG PRO A 20 7.948 8.356 -1.632 1.00 0.00 C ATOM 238 CD PRO A 20 8.578 8.184 -2.986 1.00 0.00 C ATOM 0 HA PRO A 20 7.581 11.282 -3.149 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.190 10.108 -0.661 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.252 9.595 -2.050 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.701 8.322 -0.844 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.237 7.556 -1.428 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.508 7.619 -2.928 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.921 7.647 -3.670 1.00 0.00 H new ATOM 246 N PRO A 21 8.636 12.451 -1.135 1.00 0.00 N ATOM 247 CA PRO A 21 9.459 13.334 -0.304 1.00 0.00 C ATOM 248 C PRO A 21 9.877 12.674 1.006 1.00 0.00 C ATOM 249 O PRO A 21 9.349 11.635 1.401 1.00 0.00 O ATOM 250 CB PRO A 21 8.537 14.525 -0.031 1.00 0.00 C ATOM 251 CG PRO A 21 7.159 13.975 -0.160 1.00 0.00 C ATOM 252 CD PRO A 21 7.237 12.905 -1.213 1.00 0.00 C ATOM 0 HA PRO A 21 10.393 13.604 -0.797 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.707 14.937 0.964 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.710 15.331 -0.744 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.812 13.565 0.788 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.453 14.754 -0.447 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.539 12.092 -1.012 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.996 13.296 -2.202 1.00 0.00 H new ATOM 260 N PRO A 22 10.849 13.290 1.696 1.00 0.00 N ATOM 261 CA PRO A 22 11.358 12.779 2.972 1.00 0.00 C ATOM 262 C PRO A 22 10.339 12.912 4.098 1.00 0.00 C ATOM 263 O PRO A 22 10.500 12.322 5.167 1.00 0.00 O ATOM 264 CB PRO A 22 12.576 13.665 3.247 1.00 0.00 C ATOM 265 CG PRO A 22 12.300 14.929 2.509 1.00 0.00 C ATOM 266 CD PRO A 22 11.523 14.532 1.285 1.00 0.00 C ATOM 0 HA PRO A 22 11.589 11.715 2.922 1.00 0.00 H new ATOM 0 HB2 PRO A 22 12.699 13.849 4.314 1.00 0.00 H new ATOM 0 HB3 PRO A 22 13.495 13.195 2.897 1.00 0.00 H new ATOM 0 HG2 PRO A 22 11.729 15.624 3.125 1.00 0.00 H new ATOM 0 HG3 PRO A 22 13.228 15.432 2.236 1.00 0.00 H new ATOM 0 HD2 PRO A 22 10.807 15.301 0.997 1.00 0.00 H new ATOM 0 HD3 PRO A 22 12.178 14.369 0.429 1.00 0.00 H new ATOM 274 N ASP A 23 9.289 13.688 3.852 1.00 0.00 N ATOM 275 CA ASP A 23 8.242 13.897 4.845 1.00 0.00 C ATOM 276 C ASP A 23 7.184 12.802 4.757 1.00 0.00 C ATOM 277 O ASP A 23 6.504 12.500 5.738 1.00 0.00 O ATOM 278 CB ASP A 23 7.593 15.268 4.653 1.00 0.00 C ATOM 279 CG ASP A 23 7.499 16.051 5.947 1.00 0.00 C ATOM 280 OD1 ASP A 23 8.535 16.587 6.392 1.00 0.00 O ATOM 281 OD2 ASP A 23 6.389 16.128 6.516 1.00 0.00 O ATOM 0 H ASP A 23 9.140 14.183 2.973 1.00 0.00 H new ATOM 0 HA ASP A 23 8.700 13.857 5.833 1.00 0.00 H new ATOM 0 HB2 ASP A 23 8.169 15.841 3.926 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.594 15.139 4.237 1.00 0.00 H new ATOM 286 N VAL A 24 7.049 12.210 3.574 1.00 0.00 N ATOM 287 CA VAL A 24 6.074 11.148 3.357 1.00 0.00 C ATOM 288 C VAL A 24 6.751 9.784 3.294 1.00 0.00 C ATOM 289 O VAL A 24 6.124 8.757 3.553 1.00 0.00 O ATOM 290 CB VAL A 24 5.277 11.374 2.058 1.00 0.00 C ATOM 291 CG1 VAL A 24 4.195 10.317 1.904 1.00 0.00 C ATOM 292 CG2 VAL A 24 4.676 12.772 2.039 1.00 0.00 C ATOM 0 H VAL A 24 7.603 12.448 2.751 1.00 0.00 H new ATOM 0 HA VAL A 24 5.388 11.171 4.204 1.00 0.00 H new ATOM 0 HB VAL A 24 5.960 11.285 1.213 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.643 10.493 0.981 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.654 9.329 1.869 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.511 10.370 2.751 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.116 12.915 1.115 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.006 12.892 2.891 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.474 13.512 2.098 1.00 0.00 H new ATOM 302 N GLN A 25 8.034 9.782 2.948 1.00 0.00 N ATOM 303 CA GLN A 25 8.797 8.543 2.851 1.00 0.00 C ATOM 304 C GLN A 25 8.659 7.717 4.126 1.00 0.00 C ATOM 305 O GLN A 25 8.244 6.558 4.102 1.00 0.00 O ATOM 306 CB GLN A 25 10.272 8.847 2.584 1.00 0.00 C ATOM 307 CG GLN A 25 10.740 8.422 1.201 1.00 0.00 C ATOM 308 CD GLN A 25 12.244 8.517 1.039 1.00 0.00 C ATOM 309 OE1 GLN A 25 12.907 7.534 0.708 1.00 0.00 O ATOM 310 NE2 GLN A 25 12.791 9.704 1.272 1.00 0.00 N ATOM 0 H GLN A 25 8.567 10.624 2.730 1.00 0.00 H new ATOM 0 HA GLN A 25 8.396 7.964 2.019 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.441 9.917 2.703 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.880 8.343 3.335 1.00 0.00 H new ATOM 0 HG2 GLN A 25 10.422 7.396 1.013 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.257 9.048 0.450 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.203 10.492 1.544 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.799 9.828 1.179 1.00 0.00 H new ATOM 319 N PRO A 26 9.013 8.326 5.267 1.00 0.00 N ATOM 320 CA PRO A 26 8.937 7.665 6.574 1.00 0.00 C ATOM 321 C PRO A 26 7.499 7.440 7.026 1.00 0.00 C ATOM 322 O PRO A 26 7.248 6.727 7.998 1.00 0.00 O ATOM 323 CB PRO A 26 9.645 8.648 7.510 1.00 0.00 C ATOM 324 CG PRO A 26 9.495 9.975 6.850 1.00 0.00 C ATOM 325 CD PRO A 26 9.516 9.706 5.370 1.00 0.00 C ATOM 0 HA PRO A 26 9.388 6.673 6.556 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.193 8.646 8.502 1.00 0.00 H new ATOM 0 HB3 PRO A 26 10.695 8.386 7.638 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.562 10.455 7.146 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.304 10.647 7.136 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.883 10.406 4.825 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.521 9.799 4.959 1.00 0.00 H new ATOM 333 N VAL A 27 6.557 8.052 6.316 1.00 0.00 N ATOM 334 CA VAL A 27 5.143 7.916 6.644 1.00 0.00 C ATOM 335 C VAL A 27 4.530 6.707 5.946 1.00 0.00 C ATOM 336 O VAL A 27 3.537 6.147 6.411 1.00 0.00 O ATOM 337 CB VAL A 27 4.352 9.178 6.250 1.00 0.00 C ATOM 338 CG1 VAL A 27 2.875 9.004 6.568 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.917 10.402 6.955 1.00 0.00 C ATOM 0 H VAL A 27 6.748 8.647 5.510 1.00 0.00 H new ATOM 0 HA VAL A 27 5.080 7.779 7.723 1.00 0.00 H new ATOM 0 HB VAL A 27 4.452 9.327 5.175 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.333 9.906 6.283 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.481 8.153 6.013 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.751 8.829 7.637 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.347 11.284 6.665 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.849 10.264 8.034 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.961 10.536 6.671 1.00 0.00 H new ATOM 349 N ILE A 28 5.129 6.310 4.828 1.00 0.00 N ATOM 350 CA ILE A 28 4.642 5.166 4.067 1.00 0.00 C ATOM 351 C ILE A 28 5.277 3.869 4.558 1.00 0.00 C ATOM 352 O ILE A 28 4.585 2.882 4.805 1.00 0.00 O ATOM 353 CB ILE A 28 4.929 5.328 2.563 1.00 0.00 C ATOM 354 CG1 ILE A 28 4.274 6.604 2.031 1.00 0.00 C ATOM 355 CG2 ILE A 28 4.433 4.112 1.795 1.00 0.00 C ATOM 356 CD1 ILE A 28 4.800 7.035 0.679 1.00 0.00 C ATOM 0 H ILE A 28 5.951 6.763 4.430 1.00 0.00 H new ATOM 0 HA ILE A 28 3.564 5.120 4.220 1.00 0.00 H new ATOM 0 HB ILE A 28 6.007 5.409 2.421 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.198 6.448 1.960 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.433 7.410 2.747 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.643 4.242 0.733 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.942 3.219 2.159 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.358 4.003 1.941 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.291 7.946 0.364 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.871 7.223 0.749 1.00 0.00 H new ATOM 0 HD13 ILE A 28 4.617 6.246 -0.051 1.00 0.00 H new ATOM 368 N ASP A 29 6.598 3.880 4.698 1.00 0.00 N ATOM 369 CA ASP A 29 7.327 2.706 5.162 1.00 0.00 C ATOM 370 C ASP A 29 6.785 2.225 6.505 1.00 0.00 C ATOM 371 O ASP A 29 6.890 1.046 6.843 1.00 0.00 O ATOM 372 CB ASP A 29 8.819 3.020 5.284 1.00 0.00 C ATOM 373 CG ASP A 29 9.162 3.702 6.595 1.00 0.00 C ATOM 374 OD1 ASP A 29 8.474 4.681 6.952 1.00 0.00 O ATOM 375 OD2 ASP A 29 10.118 3.255 7.263 1.00 0.00 O ATOM 0 H ASP A 29 7.186 4.689 4.497 1.00 0.00 H new ATOM 0 HA ASP A 29 7.190 1.911 4.429 1.00 0.00 H new ATOM 0 HB2 ASP A 29 9.390 2.096 5.198 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.122 3.660 4.455 1.00 0.00 H new ATOM 380 N LYS A 30 6.205 3.146 7.267 1.00 0.00 N ATOM 381 CA LYS A 30 5.646 2.818 8.573 1.00 0.00 C ATOM 382 C LYS A 30 4.424 1.916 8.430 1.00 0.00 C ATOM 383 O LYS A 30 4.214 1.006 9.234 1.00 0.00 O ATOM 384 CB LYS A 30 5.264 4.096 9.323 1.00 0.00 C ATOM 385 CG LYS A 30 5.905 4.210 10.695 1.00 0.00 C ATOM 386 CD LYS A 30 5.030 4.998 11.656 1.00 0.00 C ATOM 387 CE LYS A 30 5.451 6.457 11.724 1.00 0.00 C ATOM 388 NZ LYS A 30 6.361 6.718 12.874 1.00 0.00 N ATOM 0 H LYS A 30 6.110 4.126 7.002 1.00 0.00 H new ATOM 0 HA LYS A 30 6.407 2.284 9.142 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.553 4.959 8.723 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.180 4.132 9.433 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.083 3.213 11.098 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.877 4.696 10.604 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.989 4.933 11.339 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.089 4.555 12.650 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.950 6.735 10.796 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.566 7.087 11.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.626 7.724 12.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.876 6.477 13.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.217 6.136 12.778 1.00 0.00 H new ATOM 402 N LEU A 31 3.622 2.172 7.402 1.00 0.00 N ATOM 403 CA LEU A 31 2.422 1.381 7.153 1.00 0.00 C ATOM 404 C LEU A 31 2.761 0.098 6.401 1.00 0.00 C ATOM 405 O LEU A 31 2.085 -0.919 6.552 1.00 0.00 O ATOM 406 CB LEU A 31 1.405 2.200 6.356 1.00 0.00 C ATOM 407 CG LEU A 31 -0.063 1.819 6.550 1.00 0.00 C ATOM 408 CD1 LEU A 31 -0.466 1.970 8.008 1.00 0.00 C ATOM 409 CD2 LEU A 31 -0.957 2.668 5.657 1.00 0.00 C ATOM 0 H LEU A 31 3.781 2.921 6.728 1.00 0.00 H new ATOM 0 HA LEU A 31 1.988 1.111 8.116 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.525 3.250 6.622 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.646 2.110 5.297 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.187 0.774 6.267 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.514 1.694 8.126 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.152 1.319 8.626 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.326 3.005 8.319 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.998 2.383 5.808 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.829 3.721 5.909 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.685 2.509 4.613 1.00 0.00 H new ATOM 421 N ALA A 32 3.813 0.154 5.591 1.00 0.00 N ATOM 422 CA ALA A 32 4.245 -1.005 4.819 1.00 0.00 C ATOM 423 C ALA A 32 4.734 -2.123 5.733 1.00 0.00 C ATOM 424 O ALA A 32 4.638 -3.301 5.393 1.00 0.00 O ATOM 425 CB ALA A 32 5.337 -0.607 3.837 1.00 0.00 C ATOM 0 H ALA A 32 4.382 0.989 5.452 1.00 0.00 H new ATOM 0 HA ALA A 32 3.387 -1.379 4.260 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.650 -1.482 3.267 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.954 0.152 3.155 1.00 0.00 H new ATOM 0 HB3 ALA A 32 6.190 -0.206 4.384 1.00 0.00 H new ATOM 431 N GLU A 33 5.259 -1.744 6.894 1.00 0.00 N ATOM 432 CA GLU A 33 5.765 -2.717 7.856 1.00 0.00 C ATOM 433 C GLU A 33 4.647 -3.209 8.771 1.00 0.00 C ATOM 434 O GLU A 33 4.696 -4.328 9.282 1.00 0.00 O ATOM 435 CB GLU A 33 6.890 -2.102 8.692 1.00 0.00 C ATOM 436 CG GLU A 33 7.787 -3.133 9.357 1.00 0.00 C ATOM 437 CD GLU A 33 8.598 -2.552 10.498 1.00 0.00 C ATOM 438 OE1 GLU A 33 9.356 -1.589 10.257 1.00 0.00 O ATOM 439 OE2 GLU A 33 8.474 -3.060 11.632 1.00 0.00 O ATOM 0 H GLU A 33 5.345 -0.772 7.191 1.00 0.00 H new ATOM 0 HA GLU A 33 6.158 -3.569 7.301 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.498 -1.462 8.053 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.453 -1.463 9.460 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.175 -3.953 9.732 1.00 0.00 H new ATOM 0 HG3 GLU A 33 8.463 -3.554 8.613 1.00 0.00 H new ATOM 446 N TYR A 34 3.641 -2.366 8.972 1.00 0.00 N ATOM 447 CA TYR A 34 2.512 -2.713 9.828 1.00 0.00 C ATOM 448 C TYR A 34 1.548 -3.648 9.104 1.00 0.00 C ATOM 449 O TYR A 34 1.243 -4.739 9.586 1.00 0.00 O ATOM 450 CB TYR A 34 1.776 -1.449 10.274 1.00 0.00 C ATOM 451 CG TYR A 34 1.159 -1.561 11.649 1.00 0.00 C ATOM 452 CD1 TYR A 34 1.949 -1.523 12.792 1.00 0.00 C ATOM 453 CD2 TYR A 34 -0.214 -1.704 11.807 1.00 0.00 C ATOM 454 CE1 TYR A 34 1.389 -1.626 14.051 1.00 0.00 C ATOM 455 CE2 TYR A 34 -0.783 -1.807 13.062 1.00 0.00 C ATOM 456 CZ TYR A 34 0.023 -1.768 14.181 1.00 0.00 C ATOM 457 OH TYR A 34 -0.538 -1.869 15.433 1.00 0.00 O ATOM 0 H TYR A 34 3.584 -1.437 8.554 1.00 0.00 H new ATOM 0 HA TYR A 34 2.899 -3.229 10.707 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.473 -0.611 10.265 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.993 -1.221 9.551 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.019 -1.411 12.694 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -0.848 -1.735 10.933 1.00 0.00 H new ATOM 0 HE1 TYR A 34 2.018 -1.595 14.929 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -1.852 -1.917 13.166 1.00 0.00 H new ATOM 0 HH TYR A 34 -1.510 -1.963 15.349 1.00 0.00 H new ATOM 467 N VAL A 35 1.072 -3.213 7.942 1.00 0.00 N ATOM 468 CA VAL A 35 0.144 -4.010 7.149 1.00 0.00 C ATOM 469 C VAL A 35 0.747 -5.364 6.793 1.00 0.00 C ATOM 470 O VAL A 35 0.030 -6.348 6.615 1.00 0.00 O ATOM 471 CB VAL A 35 -0.256 -3.282 5.852 1.00 0.00 C ATOM 472 CG1 VAL A 35 -1.207 -4.138 5.030 1.00 0.00 C ATOM 473 CG2 VAL A 35 -0.881 -1.932 6.170 1.00 0.00 C ATOM 0 H VAL A 35 1.314 -2.312 7.529 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.745 -4.161 7.761 1.00 0.00 H new ATOM 0 HB VAL A 35 0.643 -3.110 5.261 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.478 -3.607 4.118 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.719 -5.078 4.771 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.106 -4.344 5.611 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.158 -1.431 5.242 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.771 -2.078 6.783 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.163 -1.318 6.714 1.00 0.00 H new ATOM 483 N ALA A 36 2.072 -5.407 6.693 1.00 0.00 N ATOM 484 CA ALA A 36 2.773 -6.641 6.361 1.00 0.00 C ATOM 485 C ALA A 36 2.769 -7.609 7.539 1.00 0.00 C ATOM 486 O ALA A 36 2.851 -8.824 7.357 1.00 0.00 O ATOM 487 CB ALA A 36 4.200 -6.337 5.929 1.00 0.00 C ATOM 0 H ALA A 36 2.681 -4.602 6.837 1.00 0.00 H new ATOM 0 HA ALA A 36 2.248 -7.117 5.533 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.712 -7.268 5.684 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.185 -5.690 5.052 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.727 -5.836 6.741 1.00 0.00 H new ATOM 493 N ARG A 37 2.675 -7.062 8.747 1.00 0.00 N ATOM 494 CA ARG A 37 2.662 -7.878 9.956 1.00 0.00 C ATOM 495 C ARG A 37 1.233 -8.230 10.359 1.00 0.00 C ATOM 496 O ARG A 37 0.888 -9.403 10.495 1.00 0.00 O ATOM 497 CB ARG A 37 3.360 -7.141 11.101 1.00 0.00 C ATOM 498 CG ARG A 37 4.763 -7.651 11.388 1.00 0.00 C ATOM 499 CD ARG A 37 4.739 -9.071 11.933 1.00 0.00 C ATOM 500 NE ARG A 37 4.909 -9.103 13.383 1.00 0.00 N ATOM 501 CZ ARG A 37 5.287 -10.186 14.054 1.00 0.00 C ATOM 502 NH1 ARG A 37 5.532 -11.318 13.409 1.00 0.00 N ATOM 503 NH2 ARG A 37 5.420 -10.137 15.373 1.00 0.00 N ATOM 0 H ARG A 37 2.607 -6.058 8.915 1.00 0.00 H new ATOM 0 HA ARG A 37 3.200 -8.803 9.747 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.411 -6.079 10.861 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.757 -7.235 12.004 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.356 -7.621 10.474 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.251 -6.992 12.107 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.794 -9.545 11.668 1.00 0.00 H new ATOM 0 HD3 ARG A 37 5.531 -9.654 11.462 1.00 0.00 H new ATOM 0 HE ARG A 37 4.728 -8.248 13.909 1.00 0.00 H new ATOM 0 HH11 ARG A 37 5.431 -11.359 12.395 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.822 -12.148 13.927 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.232 -9.268 15.873 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.710 -10.969 15.888 1.00 0.00 H new ATOM 517 N ASN A 38 0.408 -7.206 10.549 1.00 0.00 N ATOM 518 CA ASN A 38 -0.983 -7.408 10.938 1.00 0.00 C ATOM 519 C ASN A 38 -1.754 -8.136 9.842 1.00 0.00 C ATOM 520 O ASN A 38 -2.453 -9.114 10.105 1.00 0.00 O ATOM 521 CB ASN A 38 -1.650 -6.064 11.239 1.00 0.00 C ATOM 522 CG ASN A 38 -1.361 -5.578 12.647 1.00 0.00 C ATOM 523 OD1 ASN A 38 -2.165 -5.772 13.559 1.00 0.00 O ATOM 524 ND2 ASN A 38 -0.210 -4.942 12.829 1.00 0.00 N ATOM 0 H ASN A 38 0.678 -6.228 10.440 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.997 -8.023 11.838 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.302 -5.320 10.522 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.728 -6.158 11.104 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.038 -4.591 13.754 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.426 -4.804 12.044 1.00 0.00 H new ATOM 531 N GLY A 39 -1.621 -7.653 8.611 1.00 0.00 N ATOM 532 CA GLY A 39 -2.310 -8.270 7.493 1.00 0.00 C ATOM 533 C GLY A 39 -3.020 -7.256 6.617 1.00 0.00 C ATOM 534 O GLY A 39 -3.198 -6.102 7.011 1.00 0.00 O ATOM 0 H GLY A 39 -1.048 -6.845 8.368 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.592 -8.826 6.890 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.036 -8.990 7.870 1.00 0.00 H new ATOM 538 N LEU A 40 -3.424 -7.684 5.427 1.00 0.00 N ATOM 539 CA LEU A 40 -4.117 -6.805 4.492 1.00 0.00 C ATOM 540 C LEU A 40 -5.465 -6.366 5.054 1.00 0.00 C ATOM 541 O LEU A 40 -5.944 -5.269 4.765 1.00 0.00 O ATOM 542 CB LEU A 40 -4.316 -7.510 3.149 1.00 0.00 C ATOM 543 CG LEU A 40 -3.585 -6.897 1.954 1.00 0.00 C ATOM 544 CD1 LEU A 40 -3.217 -7.973 0.944 1.00 0.00 C ATOM 545 CD2 LEU A 40 -4.441 -5.821 1.301 1.00 0.00 C ATOM 0 H LEU A 40 -3.284 -8.635 5.086 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.501 -5.918 4.341 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -3.994 -8.546 3.254 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -5.383 -7.529 2.926 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.665 -6.435 2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.698 -7.518 0.101 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.566 -8.709 1.417 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -4.123 -8.465 0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.906 -5.395 0.452 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -5.377 -6.260 0.956 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.654 -5.036 2.026 1.00 0.00 H new ATOM 557 N LYS A 41 -6.074 -7.230 5.859 1.00 0.00 N ATOM 558 CA LYS A 41 -7.366 -6.932 6.466 1.00 0.00 C ATOM 559 C LYS A 41 -7.333 -5.587 7.183 1.00 0.00 C ATOM 560 O LYS A 41 -8.345 -4.890 7.264 1.00 0.00 O ATOM 561 CB LYS A 41 -7.757 -8.037 7.449 1.00 0.00 C ATOM 562 CG LYS A 41 -8.683 -9.083 6.852 1.00 0.00 C ATOM 563 CD LYS A 41 -7.902 -10.218 6.211 1.00 0.00 C ATOM 564 CE LYS A 41 -8.829 -11.260 5.604 1.00 0.00 C ATOM 565 NZ LYS A 41 -8.585 -12.616 6.169 1.00 0.00 N ATOM 0 H LYS A 41 -5.693 -8.143 6.106 1.00 0.00 H new ATOM 0 HA LYS A 41 -8.110 -6.881 5.671 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -6.853 -8.528 7.809 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -8.242 -7.586 8.315 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -9.333 -9.482 7.631 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.327 -8.617 6.107 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -7.246 -9.818 5.437 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.263 -10.689 6.958 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -9.865 -10.973 5.783 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.688 -11.286 4.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -9.236 -13.297 5.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.604 -12.901 5.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.744 -12.598 7.197 1.00 0.00 H new ATOM 579 N PHE A 42 -6.163 -5.226 7.701 1.00 0.00 N ATOM 580 CA PHE A 42 -5.999 -3.963 8.411 1.00 0.00 C ATOM 581 C PHE A 42 -6.093 -2.782 7.449 1.00 0.00 C ATOM 582 O PHE A 42 -6.618 -1.725 7.798 1.00 0.00 O ATOM 583 CB PHE A 42 -4.654 -3.935 9.141 1.00 0.00 C ATOM 584 CG PHE A 42 -4.476 -2.732 10.022 1.00 0.00 C ATOM 585 CD1 PHE A 42 -5.033 -2.697 11.290 1.00 0.00 C ATOM 586 CD2 PHE A 42 -3.750 -1.637 9.583 1.00 0.00 C ATOM 587 CE1 PHE A 42 -4.870 -1.591 12.103 1.00 0.00 C ATOM 588 CE2 PHE A 42 -3.583 -0.528 10.392 1.00 0.00 C ATOM 589 CZ PHE A 42 -4.144 -0.506 11.654 1.00 0.00 C ATOM 0 H PHE A 42 -5.315 -5.790 7.642 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.803 -3.879 9.142 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.559 -4.836 9.747 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -3.850 -3.959 8.406 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -5.601 -3.543 11.647 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.309 -1.650 8.597 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.310 -1.576 13.089 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.015 0.319 10.038 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.015 0.358 12.288 1.00 0.00 H new ATOM 599 N GLU A 43 -5.579 -2.971 6.238 1.00 0.00 N ATOM 600 CA GLU A 43 -5.604 -1.921 5.226 1.00 0.00 C ATOM 601 C GLU A 43 -7.029 -1.435 4.981 1.00 0.00 C ATOM 602 O GLU A 43 -7.250 -0.280 4.614 1.00 0.00 O ATOM 603 CB GLU A 43 -4.994 -2.428 3.918 1.00 0.00 C ATOM 604 CG GLU A 43 -4.515 -1.317 2.998 1.00 0.00 C ATOM 605 CD GLU A 43 -4.307 -1.788 1.572 1.00 0.00 C ATOM 606 OE1 GLU A 43 -3.425 -2.645 1.354 1.00 0.00 O ATOM 607 OE2 GLU A 43 -5.026 -1.301 0.675 1.00 0.00 O ATOM 0 H GLU A 43 -5.141 -3.840 5.934 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.012 -1.083 5.594 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.155 -3.084 4.149 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.734 -3.030 3.391 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.242 -0.505 3.006 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.580 -0.910 3.382 1.00 0.00 H new ATOM 614 N THR A 44 -7.995 -2.325 5.186 1.00 0.00 N ATOM 615 CA THR A 44 -9.399 -1.989 4.986 1.00 0.00 C ATOM 616 C THR A 44 -9.868 -0.956 6.003 1.00 0.00 C ATOM 617 O THR A 44 -10.817 -0.212 5.755 1.00 0.00 O ATOM 618 CB THR A 44 -10.296 -3.238 5.089 1.00 0.00 C ATOM 619 OG1 THR A 44 -9.877 -4.222 4.137 1.00 0.00 O ATOM 620 CG2 THR A 44 -11.754 -2.878 4.846 1.00 0.00 C ATOM 0 H THR A 44 -7.830 -3.284 5.491 1.00 0.00 H new ATOM 0 HA THR A 44 -9.484 -1.571 3.983 1.00 0.00 H new ATOM 0 HB THR A 44 -10.201 -3.644 6.096 1.00 0.00 H new ATOM 0 HG1 THR A 44 -10.451 -5.013 4.210 1.00 0.00 H new ATOM 0 HG21 THR A 44 -12.368 -3.775 4.924 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.078 -2.151 5.590 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.862 -2.450 3.849 1.00 0.00 H new ATOM 628 N SER A 45 -9.196 -0.914 7.150 1.00 0.00 N ATOM 629 CA SER A 45 -9.546 0.027 8.207 1.00 0.00 C ATOM 630 C SER A 45 -9.009 1.421 7.894 1.00 0.00 C ATOM 631 O SER A 45 -9.762 2.393 7.848 1.00 0.00 O ATOM 632 CB SER A 45 -8.995 -0.454 9.550 1.00 0.00 C ATOM 633 OG SER A 45 -10.044 -0.754 10.454 1.00 0.00 O ATOM 0 H SER A 45 -8.406 -1.521 7.370 1.00 0.00 H new ATOM 0 HA SER A 45 -10.633 0.080 8.266 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.378 -1.340 9.397 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.350 0.314 9.978 1.00 0.00 H new ATOM 0 HG SER A 45 -9.665 -1.061 11.304 1.00 0.00 H new ATOM 639 N VAL A 46 -7.700 1.509 7.678 1.00 0.00 N ATOM 640 CA VAL A 46 -7.061 2.782 7.368 1.00 0.00 C ATOM 641 C VAL A 46 -7.693 3.430 6.142 1.00 0.00 C ATOM 642 O VAL A 46 -7.788 4.654 6.053 1.00 0.00 O ATOM 643 CB VAL A 46 -5.550 2.606 7.121 1.00 0.00 C ATOM 644 CG1 VAL A 46 -5.307 1.668 5.949 1.00 0.00 C ATOM 645 CG2 VAL A 46 -4.889 3.955 6.882 1.00 0.00 C ATOM 0 H VAL A 46 -7.062 0.714 7.712 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.208 3.429 8.233 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.103 2.161 8.010 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.235 1.556 5.789 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.746 0.694 6.166 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.766 2.081 5.051 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.822 3.812 6.709 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.337 4.430 6.010 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.033 4.591 7.756 1.00 0.00 H new ATOM 655 N ARG A 47 -8.124 2.601 5.197 1.00 0.00 N ATOM 656 CA ARG A 47 -8.747 3.093 3.974 1.00 0.00 C ATOM 657 C ARG A 47 -10.138 3.652 4.260 1.00 0.00 C ATOM 658 O ARG A 47 -10.578 4.606 3.619 1.00 0.00 O ATOM 659 CB ARG A 47 -8.839 1.973 2.937 1.00 0.00 C ATOM 660 CG ARG A 47 -9.044 2.474 1.516 1.00 0.00 C ATOM 661 CD ARG A 47 -9.399 1.337 0.570 1.00 0.00 C ATOM 662 NE ARG A 47 -10.541 1.668 -0.278 1.00 0.00 N ATOM 663 CZ ARG A 47 -11.798 1.672 0.151 1.00 0.00 C ATOM 664 NH1 ARG A 47 -12.073 1.366 1.411 1.00 0.00 N ATOM 665 NH2 ARG A 47 -12.783 1.984 -0.681 1.00 0.00 N ATOM 0 H ARG A 47 -8.053 1.585 5.255 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.126 3.896 3.577 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -7.927 1.378 2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -9.663 1.311 3.202 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -9.838 3.221 1.503 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -8.136 2.968 1.169 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -8.538 1.104 -0.056 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -9.624 0.441 1.148 1.00 0.00 H new ATOM 0 HE ARG A 47 -10.364 1.909 -1.253 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -11.318 1.127 2.054 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -13.039 1.370 1.738 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -12.575 2.221 -1.651 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -13.748 1.987 -0.351 1.00 0.00 H new ATOM 679 N ALA A 48 -10.825 3.050 5.225 1.00 0.00 N ATOM 680 CA ALA A 48 -12.165 3.488 5.596 1.00 0.00 C ATOM 681 C ALA A 48 -12.126 4.844 6.293 1.00 0.00 C ATOM 682 O ALA A 48 -13.085 5.614 6.231 1.00 0.00 O ATOM 683 CB ALA A 48 -12.831 2.452 6.490 1.00 0.00 C ATOM 0 H ALA A 48 -10.476 2.258 5.764 1.00 0.00 H new ATOM 0 HA ALA A 48 -12.751 3.594 4.683 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -13.831 2.793 6.759 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -12.902 1.504 5.958 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -12.238 2.317 7.395 1.00 0.00 H new ATOM 689 N LYS A 49 -11.011 5.131 6.956 1.00 0.00 N ATOM 690 CA LYS A 49 -10.845 6.394 7.665 1.00 0.00 C ATOM 691 C LYS A 49 -10.837 7.568 6.690 1.00 0.00 C ATOM 692 O LYS A 49 -11.200 8.687 7.049 1.00 0.00 O ATOM 693 CB LYS A 49 -9.548 6.382 8.476 1.00 0.00 C ATOM 694 CG LYS A 49 -9.512 5.308 9.549 1.00 0.00 C ATOM 695 CD LYS A 49 -8.886 5.824 10.834 1.00 0.00 C ATOM 696 CE LYS A 49 -8.148 4.721 11.577 1.00 0.00 C ATOM 697 NZ LYS A 49 -8.892 4.274 12.787 1.00 0.00 N ATOM 0 H LYS A 49 -10.208 4.505 7.017 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.689 6.514 8.344 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.707 6.235 7.798 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.413 7.357 8.945 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -10.525 4.960 9.751 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -8.946 4.449 9.187 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -8.194 6.634 10.603 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -9.662 6.240 11.476 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.996 3.872 10.910 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.160 5.078 11.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -8.357 3.522 13.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -9.015 5.078 13.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -9.825 3.910 12.506 1.00 0.00 H new ATOM 711 N ASN A 50 -10.421 7.303 5.456 1.00 0.00 N ATOM 712 CA ASN A 50 -10.367 8.338 4.430 1.00 0.00 C ATOM 713 C ASN A 50 -9.595 9.556 4.926 1.00 0.00 C ATOM 714 O ASN A 50 -9.878 10.687 4.530 1.00 0.00 O ATOM 715 CB ASN A 50 -11.781 8.749 4.015 1.00 0.00 C ATOM 716 CG ASN A 50 -12.675 7.555 3.745 1.00 0.00 C ATOM 717 OD1 ASN A 50 -12.325 6.666 2.968 1.00 0.00 O ATOM 718 ND2 ASN A 50 -13.838 7.529 4.386 1.00 0.00 N ATOM 0 H ASN A 50 -10.117 6.381 5.142 1.00 0.00 H new ATOM 0 HA ASN A 50 -9.847 7.929 3.564 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.224 9.360 4.801 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -11.728 9.369 3.120 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -14.482 6.751 4.243 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -14.087 8.287 5.021 1.00 0.00 H new ATOM 725 N ASP A 51 -8.619 9.318 5.795 1.00 0.00 N ATOM 726 CA ASP A 51 -7.805 10.395 6.345 1.00 0.00 C ATOM 727 C ASP A 51 -7.051 11.126 5.238 1.00 0.00 C ATOM 728 O ASP A 51 -6.632 10.518 4.254 1.00 0.00 O ATOM 729 CB ASP A 51 -6.816 9.843 7.372 1.00 0.00 C ATOM 730 CG ASP A 51 -6.821 10.634 8.665 1.00 0.00 C ATOM 731 OD1 ASP A 51 -7.045 11.861 8.608 1.00 0.00 O ATOM 732 OD2 ASP A 51 -6.602 10.027 9.734 1.00 0.00 O ATOM 0 H ASP A 51 -8.372 8.388 6.134 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.470 11.104 6.837 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -7.061 8.803 7.585 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.812 9.853 6.947 1.00 0.00 H new ATOM 737 N GLN A 52 -6.885 12.434 5.406 1.00 0.00 N ATOM 738 CA GLN A 52 -6.184 13.248 4.420 1.00 0.00 C ATOM 739 C GLN A 52 -4.691 12.937 4.420 1.00 0.00 C ATOM 740 O GLN A 52 -4.030 13.018 3.384 1.00 0.00 O ATOM 741 CB GLN A 52 -6.407 14.735 4.702 1.00 0.00 C ATOM 742 CG GLN A 52 -5.696 15.654 3.723 1.00 0.00 C ATOM 743 CD GLN A 52 -6.577 16.789 3.242 1.00 0.00 C ATOM 744 OE1 GLN A 52 -7.440 16.600 2.384 1.00 0.00 O ATOM 745 NE2 GLN A 52 -6.365 17.978 3.793 1.00 0.00 N ATOM 0 H GLN A 52 -7.226 12.953 6.215 1.00 0.00 H new ATOM 0 HA GLN A 52 -6.587 13.008 3.436 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.476 14.945 4.673 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -6.065 14.960 5.712 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -4.806 16.067 4.199 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -5.358 15.073 2.865 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.639 18.090 4.501 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.928 18.780 3.509 1.00 0.00 H new ATOM 754 N ARG A 53 -4.166 12.581 5.587 1.00 0.00 N ATOM 755 CA ARG A 53 -2.750 12.259 5.722 1.00 0.00 C ATOM 756 C ARG A 53 -2.429 10.927 5.051 1.00 0.00 C ATOM 757 O ARG A 53 -1.322 10.722 4.551 1.00 0.00 O ATOM 758 CB ARG A 53 -2.355 12.207 7.199 1.00 0.00 C ATOM 759 CG ARG A 53 -2.319 13.571 7.869 1.00 0.00 C ATOM 760 CD ARG A 53 -0.902 13.965 8.255 1.00 0.00 C ATOM 761 NE ARG A 53 -0.794 15.389 8.561 1.00 0.00 N ATOM 762 CZ ARG A 53 -0.711 16.336 7.634 1.00 0.00 C ATOM 763 NH1 ARG A 53 -0.724 16.012 6.348 1.00 0.00 N ATOM 764 NH2 ARG A 53 -0.616 17.610 7.991 1.00 0.00 N ATOM 0 H ARG A 53 -4.700 12.508 6.453 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.176 13.043 5.227 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.059 11.568 7.732 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.373 11.742 7.287 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -2.735 14.320 7.195 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -2.949 13.557 8.758 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -0.587 13.383 9.121 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.222 13.717 7.440 1.00 0.00 H new ATOM 0 HE ARG A 53 -0.782 15.672 9.541 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -0.798 15.034 6.069 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -0.660 16.741 5.638 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -0.607 17.863 8.979 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -0.552 18.336 7.278 1.00 0.00 H new ATOM 778 N PHE A 54 -3.404 10.024 5.045 1.00 0.00 N ATOM 779 CA PHE A 54 -3.225 8.710 4.437 1.00 0.00 C ATOM 780 C PHE A 54 -3.888 8.652 3.064 1.00 0.00 C ATOM 781 O PHE A 54 -4.586 7.691 2.741 1.00 0.00 O ATOM 782 CB PHE A 54 -3.805 7.622 5.343 1.00 0.00 C ATOM 783 CG PHE A 54 -3.056 7.455 6.634 1.00 0.00 C ATOM 784 CD1 PHE A 54 -3.378 8.223 7.741 1.00 0.00 C ATOM 785 CD2 PHE A 54 -2.030 6.529 6.740 1.00 0.00 C ATOM 786 CE1 PHE A 54 -2.690 8.071 8.930 1.00 0.00 C ATOM 787 CE2 PHE A 54 -1.339 6.373 7.927 1.00 0.00 C ATOM 788 CZ PHE A 54 -1.670 7.144 9.023 1.00 0.00 C ATOM 0 H PHE A 54 -4.326 10.178 5.454 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.156 8.537 4.312 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -4.845 7.861 5.564 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -3.803 6.674 4.806 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -4.175 8.948 7.674 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -1.768 5.923 5.886 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.950 8.677 9.786 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.541 5.649 7.997 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.132 7.023 9.952 1.00 0.00 H new ATOM 798 N GLU A 55 -3.663 9.687 2.260 1.00 0.00 N ATOM 799 CA GLU A 55 -4.240 9.753 0.922 1.00 0.00 C ATOM 800 C GLU A 55 -3.442 8.899 -0.058 1.00 0.00 C ATOM 801 O GLU A 55 -3.980 8.400 -1.046 1.00 0.00 O ATOM 802 CB GLU A 55 -4.284 11.203 0.433 1.00 0.00 C ATOM 803 CG GLU A 55 -5.597 11.581 -0.230 1.00 0.00 C ATOM 804 CD GLU A 55 -6.134 12.914 0.255 1.00 0.00 C ATOM 805 OE1 GLU A 55 -5.420 13.929 0.111 1.00 0.00 O ATOM 806 OE2 GLU A 55 -7.267 12.942 0.778 1.00 0.00 O ATOM 0 H GLU A 55 -3.086 10.490 2.511 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.256 9.362 0.973 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.109 11.868 1.278 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -3.470 11.364 -0.274 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.456 11.622 -1.310 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.335 10.803 -0.034 1.00 0.00 H new ATOM 813 N PHE A 56 -2.153 8.734 0.224 1.00 0.00 N ATOM 814 CA PHE A 56 -1.279 7.941 -0.633 1.00 0.00 C ATOM 815 C PHE A 56 -1.815 6.521 -0.792 1.00 0.00 C ATOM 816 O PHE A 56 -1.537 5.848 -1.785 1.00 0.00 O ATOM 817 CB PHE A 56 0.137 7.902 -0.056 1.00 0.00 C ATOM 818 CG PHE A 56 0.216 7.248 1.294 1.00 0.00 C ATOM 819 CD1 PHE A 56 0.044 7.992 2.450 1.00 0.00 C ATOM 820 CD2 PHE A 56 0.463 5.889 1.407 1.00 0.00 C ATOM 821 CE1 PHE A 56 0.117 7.392 3.693 1.00 0.00 C ATOM 822 CE2 PHE A 56 0.537 5.284 2.647 1.00 0.00 C ATOM 823 CZ PHE A 56 0.363 6.037 3.792 1.00 0.00 C ATOM 0 H PHE A 56 -1.691 9.139 1.039 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.251 8.412 -1.616 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.788 7.368 -0.748 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.518 8.920 0.019 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.149 9.052 2.379 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.599 5.296 0.515 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -0.018 7.983 4.587 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.731 4.224 2.721 1.00 0.00 H new ATOM 0 HZ PHE A 56 0.419 5.567 4.763 1.00 0.00 H new ATOM 833 N LEU A 57 -2.584 6.072 0.193 1.00 0.00 N ATOM 834 CA LEU A 57 -3.160 4.732 0.165 1.00 0.00 C ATOM 835 C LEU A 57 -4.212 4.615 -0.933 1.00 0.00 C ATOM 836 O LEU A 57 -4.478 3.524 -1.436 1.00 0.00 O ATOM 837 CB LEU A 57 -3.781 4.393 1.521 1.00 0.00 C ATOM 838 CG LEU A 57 -2.837 3.784 2.558 1.00 0.00 C ATOM 839 CD1 LEU A 57 -3.268 4.171 3.964 1.00 0.00 C ATOM 840 CD2 LEU A 57 -2.789 2.270 2.411 1.00 0.00 C ATOM 0 H LEU A 57 -2.823 6.616 1.022 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.359 4.024 -0.047 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.210 5.304 1.940 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.605 3.699 1.357 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.835 4.178 2.386 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.585 3.729 4.689 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.250 5.256 4.064 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.278 3.806 4.148 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.112 1.853 3.157 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.788 1.858 2.557 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.433 2.012 1.414 1.00 0.00 H new ATOM 852 N GLN A 58 -4.806 5.746 -1.300 1.00 0.00 N ATOM 853 CA GLN A 58 -5.828 5.769 -2.339 1.00 0.00 C ATOM 854 C GLN A 58 -5.291 5.192 -3.644 1.00 0.00 C ATOM 855 O GLN A 58 -4.089 5.210 -3.912 1.00 0.00 O ATOM 856 CB GLN A 58 -6.322 7.199 -2.566 1.00 0.00 C ATOM 857 CG GLN A 58 -7.110 7.764 -1.395 1.00 0.00 C ATOM 858 CD GLN A 58 -8.196 6.822 -0.915 1.00 0.00 C ATOM 859 OE1 GLN A 58 -9.321 6.845 -1.417 1.00 0.00 O ATOM 860 NE2 GLN A 58 -7.866 5.987 0.063 1.00 0.00 N ATOM 0 H GLN A 58 -4.597 6.658 -0.893 1.00 0.00 H new ATOM 0 HA GLN A 58 -6.662 5.152 -2.006 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -5.465 7.844 -2.761 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -6.947 7.221 -3.458 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -6.428 7.976 -0.572 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -7.560 8.712 -1.688 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -6.922 6.002 0.450 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -8.556 5.330 0.428 1.00 0.00 H new ATOM 869 N PRO A 59 -6.200 4.664 -4.477 1.00 0.00 N ATOM 870 CA PRO A 59 -5.841 4.071 -5.769 1.00 0.00 C ATOM 871 C PRO A 59 -5.378 5.116 -6.778 1.00 0.00 C ATOM 872 O PRO A 59 -4.344 4.951 -7.426 1.00 0.00 O ATOM 873 CB PRO A 59 -7.145 3.418 -6.234 1.00 0.00 C ATOM 874 CG PRO A 59 -8.220 4.190 -5.550 1.00 0.00 C ATOM 875 CD PRO A 59 -7.650 4.608 -4.223 1.00 0.00 C ATOM 0 HA PRO A 59 -5.008 3.374 -5.680 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.249 3.469 -7.318 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.179 2.364 -5.960 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.512 5.059 -6.140 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.113 3.580 -5.416 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.040 5.575 -3.905 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.893 3.892 -3.438 1.00 0.00 H new ATOM 883 N TRP A 60 -6.149 6.190 -6.906 1.00 0.00 N ATOM 884 CA TRP A 60 -5.816 7.262 -7.837 1.00 0.00 C ATOM 885 C TRP A 60 -4.452 7.861 -7.513 1.00 0.00 C ATOM 886 O TRP A 60 -3.687 8.211 -8.413 1.00 0.00 O ATOM 887 CB TRP A 60 -6.888 8.352 -7.796 1.00 0.00 C ATOM 888 CG TRP A 60 -7.075 8.949 -6.434 1.00 0.00 C ATOM 889 CD1 TRP A 60 -7.951 8.536 -5.471 1.00 0.00 C ATOM 890 CD2 TRP A 60 -6.372 10.070 -5.885 1.00 0.00 C ATOM 891 NE1 TRP A 60 -7.834 9.331 -4.356 1.00 0.00 N ATOM 892 CE2 TRP A 60 -6.872 10.279 -4.585 1.00 0.00 C ATOM 893 CE3 TRP A 60 -5.368 10.914 -6.365 1.00 0.00 C ATOM 894 CZ2 TRP A 60 -6.401 11.299 -3.762 1.00 0.00 C ATOM 895 CZ3 TRP A 60 -4.902 11.926 -5.548 1.00 0.00 C ATOM 896 CH2 TRP A 60 -5.418 12.111 -4.258 1.00 0.00 C ATOM 0 H TRP A 60 -7.008 6.342 -6.377 1.00 0.00 H new ATOM 0 HA TRP A 60 -5.776 6.838 -8.841 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.620 9.142 -8.498 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.836 7.933 -8.135 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.635 7.706 -5.571 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -8.376 9.231 -3.497 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -4.963 10.778 -7.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -6.798 11.444 -2.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -4.127 12.586 -5.909 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -5.032 12.911 -3.643 1.00 0.00 H new ATOM 907 N HIS A 61 -4.152 7.976 -6.224 1.00 0.00 N ATOM 908 CA HIS A 61 -2.878 8.532 -5.782 1.00 0.00 C ATOM 909 C HIS A 61 -1.711 7.825 -6.463 1.00 0.00 C ATOM 910 O HIS A 61 -1.818 6.660 -6.846 1.00 0.00 O ATOM 911 CB HIS A 61 -2.745 8.414 -4.263 1.00 0.00 C ATOM 912 CG HIS A 61 -2.325 9.688 -3.598 1.00 0.00 C ATOM 913 ND1 HIS A 61 -1.072 10.243 -3.758 1.00 0.00 N ATOM 914 CD2 HIS A 61 -2.999 10.518 -2.767 1.00 0.00 C ATOM 915 CE1 HIS A 61 -0.994 11.358 -3.054 1.00 0.00 C ATOM 916 NE2 HIS A 61 -2.150 11.547 -2.443 1.00 0.00 N ATOM 0 H HIS A 61 -4.773 7.692 -5.467 1.00 0.00 H new ATOM 0 HA HIS A 61 -2.854 9.586 -6.060 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -3.700 8.094 -3.847 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -2.019 7.635 -4.029 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -4.015 10.394 -2.423 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -0.132 12.005 -2.989 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -2.375 12.330 -1.830 1.00 0.00 H new ATOM 924 N GLN A 62 -0.598 8.537 -6.611 1.00 0.00 N ATOM 925 CA GLN A 62 0.588 7.977 -7.248 1.00 0.00 C ATOM 926 C GLN A 62 1.488 7.299 -6.220 1.00 0.00 C ATOM 927 O GLN A 62 2.109 6.274 -6.504 1.00 0.00 O ATOM 928 CB GLN A 62 1.365 9.072 -7.980 1.00 0.00 C ATOM 929 CG GLN A 62 1.753 10.242 -7.091 1.00 0.00 C ATOM 930 CD GLN A 62 2.581 11.281 -7.821 1.00 0.00 C ATOM 931 OE1 GLN A 62 2.174 11.795 -8.863 1.00 0.00 O ATOM 932 NE2 GLN A 62 3.750 11.596 -7.276 1.00 0.00 N ATOM 0 H GLN A 62 -0.493 9.502 -6.299 1.00 0.00 H new ATOM 0 HA GLN A 62 0.263 7.228 -7.970 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.268 8.639 -8.411 1.00 0.00 H new ATOM 0 HB3 GLN A 62 0.762 9.441 -8.809 1.00 0.00 H new ATOM 0 HG2 GLN A 62 0.850 10.712 -6.701 1.00 0.00 H new ATOM 0 HG3 GLN A 62 2.316 9.871 -6.234 1.00 0.00 H new ATOM 0 HE21 GLN A 62 4.048 11.145 -6.411 1.00 0.00 H new ATOM 0 HE22 GLN A 62 4.350 12.289 -7.722 1.00 0.00 H new ATOM 941 N TYR A 63 1.555 7.877 -5.026 1.00 0.00 N ATOM 942 CA TYR A 63 2.382 7.330 -3.957 1.00 0.00 C ATOM 943 C TYR A 63 1.981 5.893 -3.640 1.00 0.00 C ATOM 944 O TYR A 63 2.788 5.107 -3.144 1.00 0.00 O ATOM 945 CB TYR A 63 2.263 8.194 -2.700 1.00 0.00 C ATOM 946 CG TYR A 63 2.855 9.576 -2.857 1.00 0.00 C ATOM 947 CD1 TYR A 63 4.085 9.761 -3.476 1.00 0.00 C ATOM 948 CD2 TYR A 63 2.184 10.698 -2.386 1.00 0.00 C ATOM 949 CE1 TYR A 63 4.630 11.022 -3.622 1.00 0.00 C ATOM 950 CE2 TYR A 63 2.721 11.963 -2.529 1.00 0.00 C ATOM 951 CZ TYR A 63 3.944 12.120 -3.147 1.00 0.00 C ATOM 952 OH TYR A 63 4.482 13.378 -3.289 1.00 0.00 O ATOM 0 H TYR A 63 1.046 8.724 -4.774 1.00 0.00 H new ATOM 0 HA TYR A 63 3.418 7.333 -4.295 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.211 8.287 -2.432 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.759 7.687 -1.873 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.625 8.904 -3.850 1.00 0.00 H new ATOM 0 HD2 TYR A 63 1.227 10.579 -1.900 1.00 0.00 H new ATOM 0 HE1 TYR A 63 5.588 11.147 -4.105 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.186 12.825 -2.159 1.00 0.00 H new ATOM 0 HH TYR A 63 3.872 14.040 -2.902 1.00 0.00 H new ATOM 962 N ASN A 64 0.729 5.557 -3.930 1.00 0.00 N ATOM 963 CA ASN A 64 0.219 4.214 -3.676 1.00 0.00 C ATOM 964 C ASN A 64 1.135 3.160 -4.290 1.00 0.00 C ATOM 965 O ASN A 64 1.261 2.052 -3.769 1.00 0.00 O ATOM 966 CB ASN A 64 -1.195 4.067 -4.240 1.00 0.00 C ATOM 967 CG ASN A 64 -1.824 2.733 -3.886 1.00 0.00 C ATOM 968 OD1 ASN A 64 -1.995 1.868 -4.744 1.00 0.00 O ATOM 969 ND2 ASN A 64 -2.171 2.562 -2.615 1.00 0.00 N ATOM 0 H ASN A 64 0.048 6.196 -4.341 1.00 0.00 H new ATOM 0 HA ASN A 64 0.190 4.062 -2.597 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -1.821 4.873 -3.858 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -1.164 4.174 -5.324 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -2.598 1.685 -2.317 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -2.010 3.307 -1.938 1.00 0.00 H new ATOM 976 N ALA A 65 1.773 3.513 -5.401 1.00 0.00 N ATOM 977 CA ALA A 65 2.680 2.599 -6.085 1.00 0.00 C ATOM 978 C ALA A 65 3.874 2.248 -5.203 1.00 0.00 C ATOM 979 O ALA A 65 4.252 1.082 -5.090 1.00 0.00 O ATOM 980 CB ALA A 65 3.151 3.206 -7.398 1.00 0.00 C ATOM 0 H ALA A 65 1.679 4.426 -5.847 1.00 0.00 H new ATOM 0 HA ALA A 65 2.136 1.679 -6.298 1.00 0.00 H new ATOM 0 HB1 ALA A 65 3.827 2.512 -7.898 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.291 3.399 -8.039 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.673 4.142 -7.200 1.00 0.00 H new ATOM 986 N TYR A 66 4.463 3.263 -4.582 1.00 0.00 N ATOM 987 CA TYR A 66 5.617 3.062 -3.713 1.00 0.00 C ATOM 988 C TYR A 66 5.244 2.214 -2.501 1.00 0.00 C ATOM 989 O TYR A 66 6.081 1.501 -1.947 1.00 0.00 O ATOM 990 CB TYR A 66 6.177 4.409 -3.254 1.00 0.00 C ATOM 991 CG TYR A 66 7.324 4.286 -2.277 1.00 0.00 C ATOM 992 CD1 TYR A 66 7.090 4.154 -0.914 1.00 0.00 C ATOM 993 CD2 TYR A 66 8.642 4.302 -2.716 1.00 0.00 C ATOM 994 CE1 TYR A 66 8.135 4.042 -0.017 1.00 0.00 C ATOM 995 CE2 TYR A 66 9.693 4.190 -1.827 1.00 0.00 C ATOM 996 CZ TYR A 66 9.434 4.060 -0.478 1.00 0.00 C ATOM 997 OH TYR A 66 10.478 3.948 0.411 1.00 0.00 O ATOM 0 H TYR A 66 4.161 4.234 -4.664 1.00 0.00 H new ATOM 0 HA TYR A 66 6.382 2.534 -4.283 1.00 0.00 H new ATOM 0 HB2 TYR A 66 6.512 4.970 -4.126 1.00 0.00 H new ATOM 0 HB3 TYR A 66 5.377 4.987 -2.791 1.00 0.00 H new ATOM 0 HD1 TYR A 66 6.074 4.139 -0.549 1.00 0.00 H new ATOM 0 HD2 TYR A 66 8.848 4.404 -3.771 1.00 0.00 H new ATOM 0 HE1 TYR A 66 7.935 3.941 1.040 1.00 0.00 H new ATOM 0 HE2 TYR A 66 10.712 4.204 -2.186 1.00 0.00 H new ATOM 0 HH TYR A 66 11.328 3.977 -0.077 1.00 0.00 H new ATOM 1007 N TYR A 67 3.982 2.296 -2.095 1.00 0.00 N ATOM 1008 CA TYR A 67 3.497 1.538 -0.948 1.00 0.00 C ATOM 1009 C TYR A 67 3.437 0.047 -1.266 1.00 0.00 C ATOM 1010 O TYR A 67 3.840 -0.787 -0.456 1.00 0.00 O ATOM 1011 CB TYR A 67 2.114 2.038 -0.528 1.00 0.00 C ATOM 1012 CG TYR A 67 1.451 1.175 0.522 1.00 0.00 C ATOM 1013 CD1 TYR A 67 2.018 1.021 1.781 1.00 0.00 C ATOM 1014 CD2 TYR A 67 0.260 0.512 0.255 1.00 0.00 C ATOM 1015 CE1 TYR A 67 1.417 0.233 2.744 1.00 0.00 C ATOM 1016 CE2 TYR A 67 -0.349 -0.276 1.212 1.00 0.00 C ATOM 1017 CZ TYR A 67 0.234 -0.413 2.455 1.00 0.00 C ATOM 1018 OH TYR A 67 -0.369 -1.199 3.410 1.00 0.00 O ATOM 0 H TYR A 67 3.276 2.880 -2.543 1.00 0.00 H new ATOM 0 HA TYR A 67 4.195 1.687 -0.124 1.00 0.00 H new ATOM 0 HB2 TYR A 67 2.205 3.055 -0.146 1.00 0.00 H new ATOM 0 HB3 TYR A 67 1.471 2.084 -1.407 1.00 0.00 H new ATOM 0 HD1 TYR A 67 2.945 1.526 2.011 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -0.198 0.614 -0.718 1.00 0.00 H new ATOM 0 HE1 TYR A 67 1.872 0.124 3.718 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -1.277 -0.782 0.989 1.00 0.00 H new ATOM 0 HH TYR A 67 -1.340 -1.189 3.277 1.00 0.00 H new ATOM 1028 N GLU A 68 2.932 -0.278 -2.451 1.00 0.00 N ATOM 1029 CA GLU A 68 2.819 -1.669 -2.877 1.00 0.00 C ATOM 1030 C GLU A 68 4.184 -2.351 -2.874 1.00 0.00 C ATOM 1031 O GLU A 68 4.289 -3.553 -2.629 1.00 0.00 O ATOM 1032 CB GLU A 68 2.198 -1.749 -4.273 1.00 0.00 C ATOM 1033 CG GLU A 68 0.783 -2.302 -4.280 1.00 0.00 C ATOM 1034 CD GLU A 68 0.552 -3.300 -5.398 1.00 0.00 C ATOM 1035 OE1 GLU A 68 1.100 -3.091 -6.501 1.00 0.00 O ATOM 1036 OE2 GLU A 68 -0.177 -4.288 -5.171 1.00 0.00 O ATOM 0 H GLU A 68 2.595 0.401 -3.133 1.00 0.00 H new ATOM 0 HA GLU A 68 2.172 -2.188 -2.170 1.00 0.00 H new ATOM 0 HB2 GLU A 68 2.192 -0.753 -4.716 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.827 -2.375 -4.906 1.00 0.00 H new ATOM 0 HG2 GLU A 68 0.580 -2.781 -3.322 1.00 0.00 H new ATOM 0 HG3 GLU A 68 0.076 -1.479 -4.381 1.00 0.00 H new ATOM 1043 N PHE A 69 5.227 -1.575 -3.150 1.00 0.00 N ATOM 1044 CA PHE A 69 6.585 -2.104 -3.182 1.00 0.00 C ATOM 1045 C PHE A 69 7.081 -2.415 -1.773 1.00 0.00 C ATOM 1046 O PHE A 69 7.372 -3.566 -1.444 1.00 0.00 O ATOM 1047 CB PHE A 69 7.528 -1.106 -3.857 1.00 0.00 C ATOM 1048 CG PHE A 69 8.970 -1.524 -3.821 1.00 0.00 C ATOM 1049 CD1 PHE A 69 9.442 -2.506 -4.678 1.00 0.00 C ATOM 1050 CD2 PHE A 69 9.854 -0.936 -2.931 1.00 0.00 C ATOM 1051 CE1 PHE A 69 10.768 -2.893 -4.646 1.00 0.00 C ATOM 1052 CE2 PHE A 69 11.182 -1.319 -2.894 1.00 0.00 C ATOM 1053 CZ PHE A 69 11.639 -2.298 -3.754 1.00 0.00 C ATOM 0 H PHE A 69 5.158 -0.578 -3.355 1.00 0.00 H new ATOM 0 HA PHE A 69 6.574 -3.030 -3.757 1.00 0.00 H new ATOM 0 HB2 PHE A 69 7.222 -0.974 -4.895 1.00 0.00 H new ATOM 0 HB3 PHE A 69 7.427 -0.136 -3.370 1.00 0.00 H new ATOM 0 HD1 PHE A 69 8.766 -2.974 -5.378 1.00 0.00 H new ATOM 0 HD2 PHE A 69 9.501 -0.169 -2.258 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.123 -3.660 -5.318 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.860 -0.854 -2.194 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.676 -2.598 -3.729 1.00 0.00 H new ATOM 1063 N LYS A 70 7.175 -1.381 -0.943 1.00 0.00 N ATOM 1064 CA LYS A 70 7.635 -1.542 0.431 1.00 0.00 C ATOM 1065 C LYS A 70 6.792 -2.577 1.169 1.00 0.00 C ATOM 1066 O LYS A 70 7.297 -3.319 2.012 1.00 0.00 O ATOM 1067 CB LYS A 70 7.578 -0.203 1.169 1.00 0.00 C ATOM 1068 CG LYS A 70 8.581 -0.091 2.304 1.00 0.00 C ATOM 1069 CD LYS A 70 9.910 0.468 1.822 1.00 0.00 C ATOM 1070 CE LYS A 70 11.053 0.057 2.737 1.00 0.00 C ATOM 1071 NZ LYS A 70 12.364 0.571 2.253 1.00 0.00 N ATOM 0 H LYS A 70 6.938 -0.422 -1.199 1.00 0.00 H new ATOM 0 HA LYS A 70 8.667 -1.892 0.404 1.00 0.00 H new ATOM 0 HB2 LYS A 70 7.756 0.603 0.457 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.574 -0.060 1.567 1.00 0.00 H new ATOM 0 HG2 LYS A 70 8.177 0.552 3.086 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.739 -1.073 2.750 1.00 0.00 H new ATOM 0 HD2 LYS A 70 10.108 0.116 0.810 1.00 0.00 H new ATOM 0 HD3 LYS A 70 9.853 1.556 1.775 1.00 0.00 H new ATOM 0 HE2 LYS A 70 10.865 0.432 3.743 1.00 0.00 H new ATOM 0 HE3 LYS A 70 11.092 -1.030 2.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 13.117 0.269 2.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 12.556 0.193 1.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 12.336 1.610 2.213 1.00 0.00 H new ATOM 1085 N LYS A 71 5.503 -2.623 0.846 1.00 0.00 N ATOM 1086 CA LYS A 71 4.590 -3.569 1.476 1.00 0.00 C ATOM 1087 C LYS A 71 5.000 -5.006 1.172 1.00 0.00 C ATOM 1088 O LYS A 71 4.922 -5.879 2.036 1.00 0.00 O ATOM 1089 CB LYS A 71 3.158 -3.323 0.995 1.00 0.00 C ATOM 1090 CG LYS A 71 2.129 -4.219 1.665 1.00 0.00 C ATOM 1091 CD LYS A 71 0.714 -3.725 1.416 1.00 0.00 C ATOM 1092 CE LYS A 71 0.086 -4.414 0.214 1.00 0.00 C ATOM 1093 NZ LYS A 71 -0.827 -5.517 0.622 1.00 0.00 N ATOM 0 H LYS A 71 5.068 -2.016 0.151 1.00 0.00 H new ATOM 0 HA LYS A 71 4.636 -3.418 2.554 1.00 0.00 H new ATOM 0 HB2 LYS A 71 2.896 -2.281 1.179 1.00 0.00 H new ATOM 0 HB3 LYS A 71 3.114 -3.477 -0.083 1.00 0.00 H new ATOM 0 HG2 LYS A 71 2.232 -5.237 1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.320 -4.255 2.738 1.00 0.00 H new ATOM 0 HD2 LYS A 71 0.103 -3.906 2.301 1.00 0.00 H new ATOM 0 HD3 LYS A 71 0.727 -2.647 1.253 1.00 0.00 H new ATOM 0 HE2 LYS A 71 -0.468 -3.683 -0.375 1.00 0.00 H new ATOM 0 HE3 LYS A 71 0.872 -4.812 -0.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 -0.900 -6.211 -0.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 -0.450 -5.983 1.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 -1.770 -5.129 0.829 1.00 0.00 H new ATOM 1107 N GLN A 72 5.437 -5.244 -0.061 1.00 0.00 N ATOM 1108 CA GLN A 72 5.860 -6.576 -0.477 1.00 0.00 C ATOM 1109 C GLN A 72 7.164 -6.971 0.207 1.00 0.00 C ATOM 1110 O GLN A 72 7.365 -8.134 0.558 1.00 0.00 O ATOM 1111 CB GLN A 72 6.030 -6.628 -1.996 1.00 0.00 C ATOM 1112 CG GLN A 72 5.524 -7.918 -2.621 1.00 0.00 C ATOM 1113 CD GLN A 72 5.329 -7.804 -4.120 1.00 0.00 C ATOM 1114 OE1 GLN A 72 4.201 -7.732 -4.607 1.00 0.00 O ATOM 1115 NE2 GLN A 72 6.431 -7.785 -4.861 1.00 0.00 N ATOM 0 H GLN A 72 5.507 -4.532 -0.788 1.00 0.00 H new ATOM 0 HA GLN A 72 5.087 -7.285 -0.181 1.00 0.00 H new ATOM 0 HB2 GLN A 72 5.500 -5.786 -2.442 1.00 0.00 H new ATOM 0 HB3 GLN A 72 7.085 -6.506 -2.240 1.00 0.00 H new ATOM 0 HG2 GLN A 72 6.231 -8.721 -2.411 1.00 0.00 H new ATOM 0 HG3 GLN A 72 4.578 -8.196 -2.156 1.00 0.00 H new ATOM 0 HE21 GLN A 72 7.346 -7.847 -4.415 1.00 0.00 H new ATOM 0 HE22 GLN A 72 6.362 -7.708 -5.876 1.00 0.00 H new ATOM 1124 N PHE A 73 8.049 -5.997 0.392 1.00 0.00 N ATOM 1125 CA PHE A 73 9.335 -6.244 1.032 1.00 0.00 C ATOM 1126 C PHE A 73 9.144 -6.743 2.461 1.00 0.00 C ATOM 1127 O PHE A 73 9.748 -7.736 2.870 1.00 0.00 O ATOM 1128 CB PHE A 73 10.181 -4.968 1.035 1.00 0.00 C ATOM 1129 CG PHE A 73 11.455 -5.096 1.819 1.00 0.00 C ATOM 1130 CD1 PHE A 73 12.607 -5.580 1.220 1.00 0.00 C ATOM 1131 CD2 PHE A 73 11.502 -4.730 3.155 1.00 0.00 C ATOM 1132 CE1 PHE A 73 13.781 -5.699 1.940 1.00 0.00 C ATOM 1133 CE2 PHE A 73 12.673 -4.847 3.879 1.00 0.00 C ATOM 1134 CZ PHE A 73 13.814 -5.330 3.271 1.00 0.00 C ATOM 0 H PHE A 73 7.899 -5.029 0.108 1.00 0.00 H new ATOM 0 HA PHE A 73 9.854 -7.015 0.462 1.00 0.00 H new ATOM 0 HB2 PHE A 73 10.422 -4.699 0.007 1.00 0.00 H new ATOM 0 HB3 PHE A 73 9.590 -4.151 1.448 1.00 0.00 H new ATOM 0 HD1 PHE A 73 12.587 -5.867 0.179 1.00 0.00 H new ATOM 0 HD2 PHE A 73 10.613 -4.349 3.636 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.672 -6.080 1.463 1.00 0.00 H new ATOM 0 HE2 PHE A 73 12.695 -4.561 4.920 1.00 0.00 H new ATOM 0 HZ PHE A 73 14.731 -5.419 3.835 1.00 0.00 H new ATOM 1144 N PHE A 74 8.301 -6.048 3.217 1.00 0.00 N ATOM 1145 CA PHE A 74 8.031 -6.419 4.601 1.00 0.00 C ATOM 1146 C PHE A 74 7.129 -7.648 4.669 1.00 0.00 C ATOM 1147 O PHE A 74 7.230 -8.457 5.592 1.00 0.00 O ATOM 1148 CB PHE A 74 7.379 -5.253 5.347 1.00 0.00 C ATOM 1149 CG PHE A 74 8.322 -4.118 5.625 1.00 0.00 C ATOM 1150 CD1 PHE A 74 9.548 -4.350 6.227 1.00 0.00 C ATOM 1151 CD2 PHE A 74 7.982 -2.818 5.286 1.00 0.00 C ATOM 1152 CE1 PHE A 74 10.419 -3.308 6.485 1.00 0.00 C ATOM 1153 CE2 PHE A 74 8.849 -1.772 5.541 1.00 0.00 C ATOM 1154 CZ PHE A 74 10.068 -2.017 6.142 1.00 0.00 C ATOM 0 H PHE A 74 7.793 -5.224 2.894 1.00 0.00 H new ATOM 0 HA PHE A 74 8.981 -6.660 5.077 1.00 0.00 H new ATOM 0 HB2 PHE A 74 6.539 -4.881 4.761 1.00 0.00 H new ATOM 0 HB3 PHE A 74 6.973 -5.617 6.291 1.00 0.00 H new ATOM 0 HD1 PHE A 74 9.827 -5.358 6.498 1.00 0.00 H new ATOM 0 HD2 PHE A 74 7.029 -2.620 4.817 1.00 0.00 H new ATOM 0 HE1 PHE A 74 11.372 -3.503 6.954 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.573 -0.764 5.270 1.00 0.00 H new ATOM 0 HZ PHE A 74 10.746 -1.201 6.343 1.00 0.00 H new ATOM 1164 N LEU A 75 6.246 -7.781 3.685 1.00 0.00 N ATOM 1165 CA LEU A 75 5.325 -8.911 3.632 1.00 0.00 C ATOM 1166 C LEU A 75 6.085 -10.234 3.619 1.00 0.00 C ATOM 1167 O LEU A 75 5.808 -11.126 4.420 1.00 0.00 O ATOM 1168 CB LEU A 75 4.434 -8.810 2.392 1.00 0.00 C ATOM 1169 CG LEU A 75 3.032 -8.243 2.617 1.00 0.00 C ATOM 1170 CD1 LEU A 75 2.345 -7.974 1.288 1.00 0.00 C ATOM 1171 CD2 LEU A 75 2.202 -9.196 3.466 1.00 0.00 C ATOM 0 H LEU A 75 6.148 -7.121 2.914 1.00 0.00 H new ATOM 0 HA LEU A 75 4.701 -8.881 4.525 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.941 -8.188 1.654 1.00 0.00 H new ATOM 0 HB3 LEU A 75 4.336 -9.805 1.957 1.00 0.00 H new ATOM 0 HG LEU A 75 3.124 -7.298 3.152 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.349 -7.571 1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.930 -7.254 0.715 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.264 -8.904 0.726 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.207 -8.777 3.616 1.00 0.00 H new ATOM 0 HD22 LEU A 75 2.118 -10.157 2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 75 2.686 -9.338 4.432 1.00 0.00 H new