USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 366 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 GLN : amide:sc= 0.217 K(o=-0.31,f=-3.5!) USER MOD Set 1.2: A 64 HIS :FLIP no HD1:sc= -0.523 F(o=-2.3,f=-0.31) USER MOD Set 2.1: A 19 ASN :FLIP amide:sc=-0.00639 F(o=-7.8,f=-7.2) USER MOD Set 2.2: A 31 CYS SG : rot 80:sc= 0.262 USER MOD Set 2.3: A 34 CYS SG : rot -47:sc= -4.15 USER MOD Set 2.4: A 55 CYS SG : rot 152:sc= 1.42 USER MOD Set 2.5: A 57 HIS :FLIP no HD1:sc= -3.17 F(o=-10!,f=-7.2) USER MOD Set 2.6: A 58 CYS SG : rot -45:sc= -1.56 USER MOD Set 3.1: A 18 CYS SG : rot 137:sc= 0.608 USER MOD Set 3.2: A 21 CYS SG : rot -51:sc= 0.213 USER MOD Set 3.3: A 23 SER OG : rot 180:sc= 0 USER MOD Set 3.4: A 39 HIS : no HD1:sc= -2! C(o=-2.7!,f=-8.5!) USER MOD Set 3.5: A 42 CYS SG : rot 180:sc= -1.52 USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.149 F(o=-1.1,f=-0.15) USER MOD Single : A 27 GLN : amide:sc= -2.92 K(o=-2.9,f=-8.1!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -123:sc= -3.62! (180deg=-6.47!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc=-0.00168 USER MOD Single : A 48 GLN : amide:sc= -0.184 K(o=-0.18,f=-2.3!) USER MOD Single : A 59 ASN : amide:sc= -0.0351 X(o=-0.035,f=-0.17) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 214 N ILE A 17 -11.845 -4.852 0.799 1.00 0.00 N ATOM 215 CA ILE A 17 -11.565 -4.508 2.188 1.00 0.00 C ATOM 216 C ILE A 17 -10.067 -4.342 2.422 1.00 0.00 C ATOM 217 O ILE A 17 -9.251 -5.027 1.803 1.00 0.00 O ATOM 218 CB ILE A 17 -12.109 -5.577 3.154 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.639 -5.570 3.147 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.578 -5.340 4.560 1.00 0.00 C ATOM 221 CD1 ILE A 17 -14.240 -4.346 3.801 1.00 0.00 C ATOM 0 HA ILE A 17 -12.068 -3.562 2.386 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.768 -6.556 2.819 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.990 -5.631 2.117 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -14.001 -6.461 3.660 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.971 -6.104 5.231 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.489 -5.391 4.551 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.892 -4.356 4.907 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.327 -4.408 3.760 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.919 -4.295 4.841 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.908 -3.452 3.274 1.00 0.00 H new ATOM 233 N CYS A 18 -9.712 -3.430 3.320 1.00 0.00 N ATOM 234 CA CYS A 18 -8.312 -3.174 3.639 1.00 0.00 C ATOM 235 C CYS A 18 -7.636 -4.435 4.170 1.00 0.00 C ATOM 236 O CYS A 18 -8.301 -5.412 4.510 1.00 0.00 O ATOM 237 CB CYS A 18 -8.199 -2.049 4.669 1.00 0.00 C ATOM 238 SG CYS A 18 -6.521 -1.361 4.838 1.00 0.00 S ATOM 0 H CYS A 18 -10.375 -2.855 3.840 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.806 -2.870 2.723 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.883 -1.247 4.391 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.525 -2.425 5.639 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.588 -0.064 4.901 1.00 0.00 H new ATOM 243 N ASN A 19 -6.309 -4.404 4.237 1.00 0.00 N ATOM 244 CA ASN A 19 -5.542 -5.544 4.726 1.00 0.00 C ATOM 245 C ASN A 19 -4.814 -5.195 6.021 1.00 0.00 C ATOM 246 O ASN A 19 -4.444 -6.079 6.795 1.00 0.00 O ATOM 247 CB ASN A 19 -4.533 -5.998 3.669 1.00 0.00 C ATOM 248 CG ASN A 19 -4.310 -7.498 3.690 1.00 0.00 C ATOM 249 OD1 ASN A 19 -3.095 -7.910 4.035 1.00 0.00 O flip ATOM 250 ND2 ASN A 19 -5.218 -8.277 3.400 1.00 0.00 N flip ATOM 0 H ASN A 19 -5.743 -3.602 3.959 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.238 -6.358 4.928 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.886 -5.700 2.682 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.583 -5.490 3.835 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.136 -7.916 3.141 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.052 -9.283 3.419 1.00 0.00 H new ATOM 257 N ILE A 20 -4.614 -3.901 6.251 1.00 0.00 N ATOM 258 CA ILE A 20 -3.933 -3.436 7.452 1.00 0.00 C ATOM 259 C ILE A 20 -4.926 -3.175 8.580 1.00 0.00 C ATOM 260 O ILE A 20 -4.643 -3.450 9.747 1.00 0.00 O ATOM 261 CB ILE A 20 -3.131 -2.149 7.182 1.00 0.00 C ATOM 262 CG1 ILE A 20 -2.213 -2.339 5.973 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.323 -1.761 8.411 1.00 0.00 C ATOM 264 CD1 ILE A 20 -1.066 -3.292 6.228 1.00 0.00 C ATOM 0 H ILE A 20 -4.914 -3.157 5.621 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.245 -4.227 7.751 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.830 -1.342 6.961 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.802 -2.709 5.134 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.811 -1.370 5.677 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.762 -0.850 8.205 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.997 -1.590 9.250 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.631 -2.565 8.660 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.457 -3.378 5.328 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.453 -2.913 7.046 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.460 -4.273 6.495 1.00 0.00 H new ATOM 276 N CYS A 21 -6.091 -2.645 8.225 1.00 0.00 N ATOM 277 CA CYS A 21 -7.128 -2.348 9.206 1.00 0.00 C ATOM 278 C CYS A 21 -8.388 -3.163 8.929 1.00 0.00 C ATOM 279 O CYS A 21 -9.233 -3.338 9.808 1.00 0.00 O ATOM 280 CB CYS A 21 -7.460 -0.855 9.192 1.00 0.00 C ATOM 281 SG CYS A 21 -8.113 -0.253 7.602 1.00 0.00 S ATOM 0 H CYS A 21 -6.341 -2.412 7.264 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.750 -2.620 10.191 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.191 -0.649 9.974 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.561 -0.291 9.440 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.326 -0.631 6.639 1.00 0.00 H new ATOM 286 N HIS A 22 -8.507 -3.660 7.702 1.00 0.00 N ATOM 287 CA HIS A 22 -9.664 -4.457 7.309 1.00 0.00 C ATOM 288 C HIS A 22 -10.921 -3.596 7.245 1.00 0.00 C ATOM 289 O HIS A 22 -12.036 -4.095 7.398 1.00 0.00 O ATOM 290 CB HIS A 22 -9.871 -5.611 8.291 1.00 0.00 C ATOM 291 CG HIS A 22 -10.433 -6.845 7.655 1.00 0.00 C ATOM 292 ND1 HIS A 22 -10.130 -7.454 6.484 1.00 0.00 N flip ATOM 293 CD2 HIS A 22 -11.432 -7.601 8.230 1.00 0.00 C flip ATOM 294 CE1 HIS A 22 -10.942 -8.555 6.375 1.00 0.00 C flip ATOM 295 NE2 HIS A 22 -11.718 -8.622 7.442 1.00 0.00 N flip ATOM 0 H HIS A 22 -7.817 -3.525 6.963 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.474 -4.864 6.316 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.917 -5.855 8.758 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.541 -5.285 9.086 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -11.907 -7.391 9.177 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.946 -9.253 5.551 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -12.419 -9.340 7.626 1.00 0.00 H new ATOM 303 N SER A 23 -10.734 -2.300 7.018 1.00 0.00 N ATOM 304 CA SER A 23 -11.852 -1.368 6.938 1.00 0.00 C ATOM 305 C SER A 23 -12.194 -1.053 5.485 1.00 0.00 C ATOM 306 O SER A 23 -11.307 -0.916 4.642 1.00 0.00 O ATOM 307 CB SER A 23 -11.522 -0.076 7.688 1.00 0.00 C ATOM 308 OG SER A 23 -11.366 -0.317 9.075 1.00 0.00 O ATOM 0 H SER A 23 -9.818 -1.871 6.886 1.00 0.00 H new ATOM 0 HA SER A 23 -12.718 -1.838 7.403 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.606 0.358 7.286 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.317 0.653 7.530 1.00 0.00 H new ATOM 0 HG SER A 23 -11.154 0.524 9.531 1.00 0.00 H new ATOM 314 N LEU A 24 -13.487 -0.939 5.199 1.00 0.00 N ATOM 315 CA LEU A 24 -13.948 -0.640 3.848 1.00 0.00 C ATOM 316 C LEU A 24 -13.271 0.615 3.307 1.00 0.00 C ATOM 317 O LEU A 24 -13.155 1.622 4.006 1.00 0.00 O ATOM 318 CB LEU A 24 -15.467 -0.459 3.835 1.00 0.00 C ATOM 319 CG LEU A 24 -16.158 -0.681 2.489 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.516 0.179 1.412 1.00 0.00 C ATOM 321 CD2 LEU A 24 -16.109 -2.151 2.100 1.00 0.00 C ATOM 0 H LEU A 24 -14.234 -1.049 5.885 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.682 -1.480 3.206 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -15.901 -1.146 4.561 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -15.695 0.551 4.176 1.00 0.00 H new ATOM 0 HG LEU A 24 -17.203 -0.387 2.586 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -16.021 0.008 0.461 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -15.604 1.230 1.686 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.463 -0.084 1.316 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -16.605 -2.290 1.140 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -15.070 -2.472 2.021 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -16.616 -2.746 2.860 1.00 0.00 H new ATOM 333 N LEU A 25 -12.826 0.548 2.057 1.00 0.00 N ATOM 334 CA LEU A 25 -12.162 1.680 1.419 1.00 0.00 C ATOM 335 C LEU A 25 -12.732 1.932 0.027 1.00 0.00 C ATOM 336 O LEU A 25 -13.531 1.144 -0.479 1.00 0.00 O ATOM 337 CB LEU A 25 -10.656 1.427 1.328 1.00 0.00 C ATOM 338 CG LEU A 25 -10.237 0.040 0.841 1.00 0.00 C ATOM 339 CD1 LEU A 25 -10.406 -0.071 -0.666 1.00 0.00 C ATOM 340 CD2 LEU A 25 -8.798 -0.254 1.241 1.00 0.00 C ATOM 0 H LEU A 25 -12.913 -0.278 1.465 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.340 2.565 2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.223 2.171 0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.220 1.591 2.313 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.883 -0.700 1.314 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.103 -1.065 -0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.451 0.094 -0.928 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.786 0.678 -1.158 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.517 -1.246 0.886 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.138 0.491 0.797 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.708 -0.218 2.327 1.00 0.00 H new ATOM 352 N ILE A 26 -12.316 3.035 -0.586 1.00 0.00 N ATOM 353 CA ILE A 26 -12.783 3.389 -1.920 1.00 0.00 C ATOM 354 C ILE A 26 -11.612 3.604 -2.873 1.00 0.00 C ATOM 355 O ILE A 26 -11.642 3.156 -4.019 1.00 0.00 O ATOM 356 CB ILE A 26 -13.649 4.662 -1.894 1.00 0.00 C ATOM 357 CG1 ILE A 26 -14.848 4.471 -0.963 1.00 0.00 C ATOM 358 CG2 ILE A 26 -14.114 5.015 -3.299 1.00 0.00 C ATOM 359 CD1 ILE A 26 -15.609 5.748 -0.687 1.00 0.00 C ATOM 0 H ILE A 26 -11.656 3.699 -0.180 1.00 0.00 H new ATOM 0 HA ILE A 26 -13.389 2.555 -2.274 1.00 0.00 H new ATOM 0 HB ILE A 26 -13.045 5.486 -1.514 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -15.527 3.741 -1.404 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -14.501 4.053 -0.018 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -14.725 5.917 -3.264 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -13.247 5.188 -3.936 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -14.704 4.193 -3.704 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -16.445 5.537 -0.020 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -14.945 6.473 -0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -15.987 6.156 -1.624 1.00 0.00 H new ATOM 371 N GLN A 27 -10.581 4.291 -2.391 1.00 0.00 N ATOM 372 CA GLN A 27 -9.399 4.564 -3.200 1.00 0.00 C ATOM 373 C GLN A 27 -8.133 4.497 -2.353 1.00 0.00 C ATOM 374 O GLN A 27 -8.086 5.030 -1.245 1.00 0.00 O ATOM 375 CB GLN A 27 -9.514 5.939 -3.860 1.00 0.00 C ATOM 376 CG GLN A 27 -9.608 7.085 -2.866 1.00 0.00 C ATOM 377 CD GLN A 27 -11.004 7.252 -2.299 1.00 0.00 C ATOM 378 OE1 GLN A 27 -11.990 6.851 -2.916 1.00 0.00 O ATOM 379 NE2 GLN A 27 -11.094 7.848 -1.115 1.00 0.00 N ATOM 0 H GLN A 27 -10.541 4.669 -1.444 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.336 3.801 -3.976 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.649 6.097 -4.504 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.395 5.952 -4.502 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.907 6.912 -2.050 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.305 8.011 -3.355 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.250 8.165 -0.638 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.007 7.988 -0.683 1.00 0.00 H new ATOM 388 N GLY A 28 -7.106 3.838 -2.883 1.00 0.00 N ATOM 389 CA GLY A 28 -5.853 3.714 -2.162 1.00 0.00 C ATOM 390 C GLY A 28 -4.826 2.897 -2.920 1.00 0.00 C ATOM 391 O GLY A 28 -4.424 3.264 -4.024 1.00 0.00 O ATOM 0 H GLY A 28 -7.120 3.388 -3.798 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.450 4.708 -1.967 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.039 3.250 -1.194 1.00 0.00 H new ATOM 395 N GLN A 29 -4.401 1.786 -2.327 1.00 0.00 N ATOM 396 CA GLN A 29 -3.412 0.916 -2.954 1.00 0.00 C ATOM 397 C GLN A 29 -3.949 -0.504 -3.094 1.00 0.00 C ATOM 398 O GLN A 29 -4.724 -0.971 -2.260 1.00 0.00 O ATOM 399 CB GLN A 29 -2.119 0.908 -2.138 1.00 0.00 C ATOM 400 CG GLN A 29 -1.460 2.273 -2.028 1.00 0.00 C ATOM 401 CD GLN A 29 -0.403 2.499 -3.092 1.00 0.00 C ATOM 402 OE1 GLN A 29 0.355 1.590 -3.432 1.00 0.00 O ATOM 403 NE2 GLN A 29 -0.347 3.714 -3.623 1.00 0.00 N ATOM 0 H GLN A 29 -4.725 1.467 -1.414 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.201 1.305 -3.950 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.334 0.536 -1.136 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.416 0.210 -2.593 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.222 3.048 -2.109 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -1.005 2.374 -1.043 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.995 4.437 -3.311 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.344 3.925 -4.343 1.00 0.00 H new ATOM 412 N SER A 30 -3.530 -1.188 -4.155 1.00 0.00 N ATOM 413 CA SER A 30 -3.972 -2.554 -4.407 1.00 0.00 C ATOM 414 C SER A 30 -2.787 -3.455 -4.741 1.00 0.00 C ATOM 415 O SER A 30 -1.734 -2.982 -5.170 1.00 0.00 O ATOM 416 CB SER A 30 -4.987 -2.582 -5.551 1.00 0.00 C ATOM 417 OG SER A 30 -4.347 -2.416 -6.804 1.00 0.00 O ATOM 0 H SER A 30 -2.885 -0.818 -4.853 1.00 0.00 H new ATOM 0 HA SER A 30 -4.447 -2.929 -3.501 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.528 -3.528 -5.538 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.723 -1.791 -5.408 1.00 0.00 H new ATOM 0 HG SER A 30 -5.017 -2.439 -7.519 1.00 0.00 H new ATOM 423 N CYS A 31 -2.966 -4.757 -4.542 1.00 0.00 N ATOM 424 CA CYS A 31 -1.914 -5.726 -4.821 1.00 0.00 C ATOM 425 C CYS A 31 -2.229 -6.523 -6.083 1.00 0.00 C ATOM 426 O CYS A 31 -3.258 -7.192 -6.166 1.00 0.00 O ATOM 427 CB CYS A 31 -1.739 -6.677 -3.635 1.00 0.00 C ATOM 428 SG CYS A 31 -0.277 -7.757 -3.756 1.00 0.00 S ATOM 0 H CYS A 31 -3.831 -5.165 -4.188 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.985 -5.179 -4.980 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.668 -6.090 -2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.630 -7.299 -3.547 1.00 0.00 H new ATOM 0 HG CYS A 31 0.784 -7.093 -3.404 1.00 0.00 H new ATOM 433 N GLU A 32 -1.334 -6.446 -7.064 1.00 0.00 N ATOM 434 CA GLU A 32 -1.518 -7.160 -8.322 1.00 0.00 C ATOM 435 C GLU A 32 -0.897 -8.552 -8.254 1.00 0.00 C ATOM 436 O GLU A 32 -0.496 -9.117 -9.272 1.00 0.00 O ATOM 437 CB GLU A 32 -0.899 -6.369 -9.477 1.00 0.00 C ATOM 438 CG GLU A 32 -1.749 -5.196 -9.936 1.00 0.00 C ATOM 439 CD GLU A 32 -1.491 -4.819 -11.382 1.00 0.00 C ATOM 440 OE1 GLU A 32 -1.901 -5.588 -12.277 1.00 0.00 O ATOM 441 OE2 GLU A 32 -0.880 -3.756 -11.619 1.00 0.00 O ATOM 0 H GLU A 32 -0.476 -5.897 -7.011 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.589 -7.267 -8.496 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.079 -6.000 -9.170 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.736 -7.041 -10.320 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.803 -5.445 -9.812 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.548 -4.335 -9.299 1.00 0.00 H new ATOM 448 N THR A 33 -0.819 -9.100 -7.045 1.00 0.00 N ATOM 449 CA THR A 33 -0.245 -10.424 -6.842 1.00 0.00 C ATOM 450 C THR A 33 -1.281 -11.392 -6.281 1.00 0.00 C ATOM 451 O THR A 33 -1.571 -12.425 -6.885 1.00 0.00 O ATOM 452 CB THR A 33 0.962 -10.373 -5.887 1.00 0.00 C ATOM 453 OG1 THR A 33 1.973 -9.510 -6.421 1.00 0.00 O ATOM 454 CG2 THR A 33 1.540 -11.763 -5.669 1.00 0.00 C ATOM 0 H THR A 33 -1.146 -8.647 -6.192 1.00 0.00 H new ATOM 0 HA THR A 33 0.088 -10.777 -7.818 1.00 0.00 H new ATOM 0 HB THR A 33 0.621 -9.984 -4.928 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.736 -9.482 -5.807 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.391 -11.701 -4.991 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.778 -12.410 -5.236 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.866 -12.175 -6.624 1.00 0.00 H new ATOM 462 N CYS A 34 -1.837 -11.051 -5.123 1.00 0.00 N ATOM 463 CA CYS A 34 -2.842 -11.889 -4.481 1.00 0.00 C ATOM 464 C CYS A 34 -4.228 -11.263 -4.598 1.00 0.00 C ATOM 465 O CYS A 34 -5.195 -11.933 -4.958 1.00 0.00 O ATOM 466 CB CYS A 34 -2.490 -12.104 -3.007 1.00 0.00 C ATOM 467 SG CYS A 34 -2.354 -10.564 -2.043 1.00 0.00 S ATOM 0 H CYS A 34 -1.608 -10.200 -4.610 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.854 -12.853 -4.990 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.250 -12.739 -2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.545 -12.644 -2.945 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.624 -9.707 -2.694 1.00 0.00 H new ATOM 472 N GLY A 35 -4.317 -9.972 -4.291 1.00 0.00 N ATOM 473 CA GLY A 35 -5.588 -9.277 -4.368 1.00 0.00 C ATOM 474 C GLY A 35 -5.999 -8.670 -3.042 1.00 0.00 C ATOM 475 O GLY A 35 -6.918 -9.160 -2.385 1.00 0.00 O ATOM 0 H GLY A 35 -3.531 -9.396 -3.990 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.523 -8.490 -5.119 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.359 -9.972 -4.700 1.00 0.00 H new ATOM 479 N ILE A 36 -5.315 -7.601 -2.645 1.00 0.00 N ATOM 480 CA ILE A 36 -5.614 -6.928 -1.388 1.00 0.00 C ATOM 481 C ILE A 36 -5.408 -5.422 -1.509 1.00 0.00 C ATOM 482 O ILE A 36 -4.487 -4.963 -2.185 1.00 0.00 O ATOM 483 CB ILE A 36 -4.738 -7.463 -0.240 1.00 0.00 C ATOM 484 CG1 ILE A 36 -3.264 -7.145 -0.503 1.00 0.00 C ATOM 485 CG2 ILE A 36 -4.940 -8.962 -0.074 1.00 0.00 C ATOM 486 CD1 ILE A 36 -2.806 -5.846 0.121 1.00 0.00 C ATOM 0 H ILE A 36 -4.551 -7.183 -3.176 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.660 -7.133 -1.162 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.037 -6.971 0.685 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.651 -7.960 -0.118 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.097 -7.101 -1.579 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.314 -9.325 0.741 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.986 -9.165 0.154 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.664 -9.471 -0.998 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.752 -5.685 -0.106 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.394 -5.022 -0.282 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.941 -5.894 1.202 1.00 0.00 H new ATOM 498 N ARG A 37 -6.271 -4.657 -0.847 1.00 0.00 N ATOM 499 CA ARG A 37 -6.183 -3.202 -0.880 1.00 0.00 C ATOM 500 C ARG A 37 -5.752 -2.652 0.476 1.00 0.00 C ATOM 501 O ARG A 37 -6.022 -3.255 1.515 1.00 0.00 O ATOM 502 CB ARG A 37 -7.530 -2.598 -1.283 1.00 0.00 C ATOM 503 CG ARG A 37 -8.015 -3.049 -2.650 1.00 0.00 C ATOM 504 CD ARG A 37 -8.905 -2.000 -3.300 1.00 0.00 C ATOM 505 NE ARG A 37 -8.138 -0.855 -3.783 1.00 0.00 N ATOM 506 CZ ARG A 37 -8.473 -0.147 -4.856 1.00 0.00 C ATOM 507 NH1 ARG A 37 -9.555 -0.465 -5.553 1.00 0.00 N ATOM 508 NH2 ARG A 37 -7.724 0.882 -5.233 1.00 0.00 N ATOM 0 H ARG A 37 -7.038 -5.021 -0.282 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.432 -2.925 -1.620 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -8.277 -2.866 -0.535 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.448 -1.511 -1.276 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.158 -3.250 -3.293 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.566 -3.984 -2.551 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -9.447 -2.450 -4.132 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -9.650 -1.660 -2.580 1.00 0.00 H new ATOM 0 HE ARG A 37 -7.300 -0.584 -3.269 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -10.133 -1.255 -5.266 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.810 0.080 -6.376 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -6.891 1.129 -4.699 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.981 1.425 -6.057 1.00 0.00 H new ATOM 522 N MET A 38 -5.081 -1.505 0.458 1.00 0.00 N ATOM 523 CA MET A 38 -4.613 -0.875 1.687 1.00 0.00 C ATOM 524 C MET A 38 -4.681 0.645 1.578 1.00 0.00 C ATOM 525 O MET A 38 -4.224 1.228 0.594 1.00 0.00 O ATOM 526 CB MET A 38 -3.181 -1.312 1.997 1.00 0.00 C ATOM 527 CG MET A 38 -3.029 -2.814 2.178 1.00 0.00 C ATOM 528 SD MET A 38 -1.410 -3.416 1.664 1.00 0.00 S ATOM 529 CE MET A 38 -0.370 -2.735 2.954 1.00 0.00 C ATOM 0 H MET A 38 -4.849 -0.993 -0.393 1.00 0.00 H new ATOM 0 HA MET A 38 -5.266 -1.193 2.500 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.527 -0.984 1.189 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.845 -0.809 2.904 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.191 -3.068 3.226 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.801 -3.325 1.603 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.406 -2.115 2.506 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.976 -2.128 3.627 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.093 -3.547 3.515 1.00 0.00 H new ATOM 539 N HIS A 39 -5.254 1.283 2.594 1.00 0.00 N ATOM 540 CA HIS A 39 -5.380 2.736 2.612 1.00 0.00 C ATOM 541 C HIS A 39 -4.027 3.402 2.384 1.00 0.00 C ATOM 542 O HIS A 39 -2.995 2.731 2.327 1.00 0.00 O ATOM 543 CB HIS A 39 -5.974 3.201 3.942 1.00 0.00 C ATOM 544 CG HIS A 39 -7.439 2.920 4.075 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.935 1.772 4.656 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.517 3.646 3.699 1.00 0.00 C ATOM 547 CE1 HIS A 39 -9.256 1.804 4.631 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.634 2.931 4.055 1.00 0.00 N ATOM 0 H HIS A 39 -5.638 0.816 3.416 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.049 3.028 1.802 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.443 2.711 4.758 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.807 4.273 4.050 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.502 4.609 3.210 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.914 1.039 5.016 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.599 3.223 3.900 1.00 0.00 H new ATOM 556 N LEU A 40 -4.038 4.724 2.254 1.00 0.00 N ATOM 557 CA LEU A 40 -2.811 5.481 2.032 1.00 0.00 C ATOM 558 C LEU A 40 -1.879 5.373 3.235 1.00 0.00 C ATOM 559 O LEU A 40 -0.733 4.937 3.127 1.00 0.00 O ATOM 560 CB LEU A 40 -3.138 6.950 1.756 1.00 0.00 C ATOM 561 CG LEU A 40 -3.289 7.338 0.285 1.00 0.00 C ATOM 562 CD1 LEU A 40 -1.967 7.174 -0.449 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.376 6.505 -0.378 1.00 0.00 C ATOM 0 H LEU A 40 -4.883 5.294 2.298 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.304 5.058 1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.064 7.199 2.274 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.352 7.565 2.195 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.582 8.387 0.234 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.094 7.455 -1.495 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.214 7.815 0.010 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.644 6.135 -0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.469 6.795 -1.425 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.114 5.449 -0.316 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.325 6.673 0.131 1.00 0.00 H new ATOM 575 N PRO A 41 -2.382 5.778 4.411 1.00 0.00 N ATOM 576 CA PRO A 41 -1.612 5.734 5.658 1.00 0.00 C ATOM 577 C PRO A 41 -1.371 4.308 6.141 1.00 0.00 C ATOM 578 O PRO A 41 -0.536 4.070 7.014 1.00 0.00 O ATOM 579 CB PRO A 41 -2.499 6.491 6.649 1.00 0.00 C ATOM 580 CG PRO A 41 -3.880 6.344 6.111 1.00 0.00 C ATOM 581 CD PRO A 41 -3.740 6.309 4.614 1.00 0.00 C ATOM 0 HA PRO A 41 -0.618 6.165 5.538 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.418 6.072 7.652 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.210 7.540 6.717 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.348 5.431 6.481 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.511 7.175 6.425 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.494 5.670 4.155 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.853 7.301 4.176 1.00 0.00 H new ATOM 589 N CYS A 42 -2.107 3.362 5.567 1.00 0.00 N ATOM 590 CA CYS A 42 -1.973 1.958 5.938 1.00 0.00 C ATOM 591 C CYS A 42 -0.820 1.303 5.184 1.00 0.00 C ATOM 592 O CYS A 42 -0.175 0.385 5.689 1.00 0.00 O ATOM 593 CB CYS A 42 -3.276 1.208 5.652 1.00 0.00 C ATOM 594 SG CYS A 42 -4.596 1.520 6.868 1.00 0.00 S ATOM 0 H CYS A 42 -2.803 3.542 4.843 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.759 1.909 7.006 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.635 1.489 4.662 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.068 0.138 5.624 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.657 0.844 6.540 1.00 0.00 H new ATOM 599 N VAL A 43 -0.565 1.783 3.970 1.00 0.00 N ATOM 600 CA VAL A 43 0.511 1.246 3.146 1.00 0.00 C ATOM 601 C VAL A 43 1.858 1.837 3.548 1.00 0.00 C ATOM 602 O VAL A 43 2.840 1.114 3.711 1.00 0.00 O ATOM 603 CB VAL A 43 0.266 1.525 1.651 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.437 1.031 0.817 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.034 0.880 1.196 1.00 0.00 C ATOM 0 H VAL A 43 -1.089 2.543 3.536 1.00 0.00 H new ATOM 0 HA VAL A 43 0.527 0.168 3.309 1.00 0.00 H new ATOM 0 HB VAL A 43 0.180 2.602 1.509 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.246 1.237 -0.236 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.347 1.544 1.128 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.559 -0.043 0.961 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.192 1.087 0.138 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.979 -0.198 1.351 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.864 1.288 1.773 1.00 0.00 H new ATOM 615 N ALA A 44 1.896 3.155 3.707 1.00 0.00 N ATOM 616 CA ALA A 44 3.122 3.843 4.093 1.00 0.00 C ATOM 617 C ALA A 44 3.665 3.300 5.410 1.00 0.00 C ATOM 618 O ALA A 44 4.822 2.887 5.493 1.00 0.00 O ATOM 619 CB ALA A 44 2.875 5.341 4.199 1.00 0.00 C ATOM 0 H ALA A 44 1.092 3.768 3.575 1.00 0.00 H new ATOM 0 HA ALA A 44 3.869 3.663 3.320 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.799 5.843 4.488 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.541 5.724 3.235 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.109 5.531 4.950 1.00 0.00 H new ATOM 625 N LYS A 45 2.824 3.303 6.438 1.00 0.00 N ATOM 626 CA LYS A 45 3.219 2.810 7.752 1.00 0.00 C ATOM 627 C LYS A 45 3.867 1.433 7.644 1.00 0.00 C ATOM 628 O LYS A 45 4.723 1.074 8.453 1.00 0.00 O ATOM 629 CB LYS A 45 2.004 2.742 8.681 1.00 0.00 C ATOM 630 CG LYS A 45 2.362 2.805 10.155 1.00 0.00 C ATOM 631 CD LYS A 45 2.495 4.241 10.636 1.00 0.00 C ATOM 632 CE LYS A 45 3.251 4.319 11.954 1.00 0.00 C ATOM 633 NZ LYS A 45 4.721 4.424 11.744 1.00 0.00 N ATOM 0 H LYS A 45 1.863 3.642 6.387 1.00 0.00 H new ATOM 0 HA LYS A 45 3.949 3.504 8.169 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.329 3.565 8.444 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.460 1.818 8.487 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.596 2.294 10.739 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.299 2.275 10.326 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.014 4.832 9.882 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.504 4.679 10.757 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.903 5.182 12.522 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.032 3.434 12.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.201 4.475 12.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.058 3.589 11.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.933 5.282 11.196 1.00 0.00 H new ATOM 647 N TYR A 46 3.454 0.667 6.641 1.00 0.00 N ATOM 648 CA TYR A 46 3.994 -0.671 6.428 1.00 0.00 C ATOM 649 C TYR A 46 5.222 -0.625 5.525 1.00 0.00 C ATOM 650 O TYR A 46 6.113 -1.468 5.626 1.00 0.00 O ATOM 651 CB TYR A 46 2.929 -1.581 5.814 1.00 0.00 C ATOM 652 CG TYR A 46 3.166 -3.052 6.076 1.00 0.00 C ATOM 653 CD1 TYR A 46 4.245 -3.714 5.503 1.00 0.00 C ATOM 654 CD2 TYR A 46 2.311 -3.779 6.894 1.00 0.00 C ATOM 655 CE1 TYR A 46 4.465 -5.057 5.738 1.00 0.00 C ATOM 656 CE2 TYR A 46 2.524 -5.122 7.136 1.00 0.00 C ATOM 657 CZ TYR A 46 3.602 -5.757 6.556 1.00 0.00 C ATOM 658 OH TYR A 46 3.818 -7.095 6.793 1.00 0.00 O ATOM 0 H TYR A 46 2.747 0.949 5.962 1.00 0.00 H new ATOM 0 HA TYR A 46 4.292 -1.074 7.396 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.953 -1.303 6.210 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.896 -1.413 4.738 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.923 -3.169 4.863 1.00 0.00 H new ATOM 0 HD2 TYR A 46 1.465 -3.286 7.349 1.00 0.00 H new ATOM 0 HE1 TYR A 46 5.308 -5.557 5.284 1.00 0.00 H new ATOM 0 HE2 TYR A 46 1.850 -5.672 7.776 1.00 0.00 H new ATOM 0 HH TYR A 46 3.121 -7.438 7.390 1.00 0.00 H new ATOM 668 N PHE A 47 5.262 0.367 4.641 1.00 0.00 N ATOM 669 CA PHE A 47 6.381 0.524 3.719 1.00 0.00 C ATOM 670 C PHE A 47 7.049 1.884 3.901 1.00 0.00 C ATOM 671 O PHE A 47 7.443 2.527 2.929 1.00 0.00 O ATOM 672 CB PHE A 47 5.903 0.367 2.274 1.00 0.00 C ATOM 673 CG PHE A 47 5.089 -0.874 2.043 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.459 -2.079 2.620 1.00 0.00 C ATOM 675 CD2 PHE A 47 3.954 -0.837 1.248 1.00 0.00 C ATOM 676 CE1 PHE A 47 4.712 -3.222 2.410 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.203 -1.977 1.035 1.00 0.00 C ATOM 678 CZ PHE A 47 3.583 -3.172 1.615 1.00 0.00 C ATOM 0 H PHE A 47 4.533 1.074 4.544 1.00 0.00 H new ATOM 0 HA PHE A 47 7.113 -0.253 3.939 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.308 1.238 2.000 1.00 0.00 H new ATOM 0 HB3 PHE A 47 6.769 0.352 1.613 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.341 -2.125 3.241 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.653 0.094 0.790 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.010 -4.154 2.867 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.319 -1.934 0.415 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.999 -4.065 1.447 1.00 0.00 H new ATOM 688 N GLN A 48 7.171 2.314 5.152 1.00 0.00 N ATOM 689 CA GLN A 48 7.789 3.597 5.462 1.00 0.00 C ATOM 690 C GLN A 48 9.181 3.402 6.054 1.00 0.00 C ATOM 691 O GLN A 48 9.363 2.630 6.995 1.00 0.00 O ATOM 692 CB GLN A 48 6.914 4.388 6.435 1.00 0.00 C ATOM 693 CG GLN A 48 7.701 5.320 7.342 1.00 0.00 C ATOM 694 CD GLN A 48 8.317 6.483 6.590 1.00 0.00 C ATOM 695 OE1 GLN A 48 9.413 6.372 6.040 1.00 0.00 O ATOM 696 NE2 GLN A 48 7.613 7.609 6.562 1.00 0.00 N ATOM 0 H GLN A 48 6.850 1.792 5.968 1.00 0.00 H new ATOM 0 HA GLN A 48 7.885 4.159 4.533 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.191 4.973 5.867 1.00 0.00 H new ATOM 0 HB3 GLN A 48 6.346 3.690 7.050 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.043 5.704 8.121 1.00 0.00 H new ATOM 0 HG3 GLN A 48 8.489 4.756 7.840 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.709 7.657 7.032 1.00 0.00 H new ATOM 0 HE22 GLN A 48 7.977 8.426 6.071 1.00 0.00 H new ATOM 755 N PRO A 53 9.787 -2.953 -0.377 1.00 0.00 N ATOM 756 CA PRO A 53 8.457 -3.261 0.155 1.00 0.00 C ATOM 757 C PRO A 53 7.982 -4.654 -0.243 1.00 0.00 C ATOM 758 O PRO A 53 8.343 -5.164 -1.304 1.00 0.00 O ATOM 759 CB PRO A 53 7.564 -2.191 -0.478 1.00 0.00 C ATOM 760 CG PRO A 53 8.272 -1.800 -1.730 1.00 0.00 C ATOM 761 CD PRO A 53 9.740 -1.927 -1.432 1.00 0.00 C ATOM 0 HA PRO A 53 8.444 -3.256 1.245 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.569 -2.581 -0.691 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.436 -1.337 0.188 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.985 -2.447 -2.559 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.019 -0.780 -2.019 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.304 -2.231 -2.314 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.164 -0.982 -1.093 1.00 0.00 H new ATOM 769 N ARG A 54 7.171 -5.265 0.615 1.00 0.00 N ATOM 770 CA ARG A 54 6.647 -6.600 0.352 1.00 0.00 C ATOM 771 C ARG A 54 5.222 -6.739 0.880 1.00 0.00 C ATOM 772 O ARG A 54 4.967 -6.540 2.069 1.00 0.00 O ATOM 773 CB ARG A 54 7.546 -7.659 0.993 1.00 0.00 C ATOM 774 CG ARG A 54 8.983 -7.617 0.501 1.00 0.00 C ATOM 775 CD ARG A 54 9.916 -8.364 1.441 1.00 0.00 C ATOM 776 NE ARG A 54 10.106 -7.653 2.702 1.00 0.00 N ATOM 777 CZ ARG A 54 11.163 -7.822 3.489 1.00 0.00 C ATOM 778 NH1 ARG A 54 12.120 -8.673 3.146 1.00 0.00 N ATOM 779 NH2 ARG A 54 11.264 -7.138 4.622 1.00 0.00 N ATOM 0 H ARG A 54 6.863 -4.857 1.498 1.00 0.00 H new ATOM 0 HA ARG A 54 6.632 -6.751 -0.727 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.537 -7.524 2.075 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.131 -8.646 0.791 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.041 -8.056 -0.495 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.308 -6.580 0.412 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.511 -9.356 1.642 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.882 -8.506 0.956 1.00 0.00 H new ATOM 0 HE ARG A 54 9.388 -6.990 2.995 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.046 -9.200 2.276 1.00 0.00 H new ATOM 0 HH12 ARG A 54 12.930 -8.801 3.752 1.00 0.00 H new ATOM 0 HH21 ARG A 54 10.530 -6.482 4.889 1.00 0.00 H new ATOM 0 HH22 ARG A 54 12.076 -7.268 5.226 1.00 0.00 H new ATOM 793 N CYS A 55 4.297 -7.082 -0.010 1.00 0.00 N ATOM 794 CA CYS A 55 2.898 -7.247 0.365 1.00 0.00 C ATOM 795 C CYS A 55 2.768 -8.118 1.612 1.00 0.00 C ATOM 796 O CYS A 55 3.327 -9.212 1.696 1.00 0.00 O ATOM 797 CB CYS A 55 2.109 -7.868 -0.789 1.00 0.00 C ATOM 798 SG CYS A 55 0.324 -8.036 -0.463 1.00 0.00 S ATOM 0 H CYS A 55 4.491 -7.251 -0.997 1.00 0.00 H new ATOM 0 HA CYS A 55 2.489 -6.262 0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.249 -7.257 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.522 -8.853 -1.009 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.328 -7.994 -1.587 1.00 0.00 H new ATOM 803 N PRO A 56 2.013 -7.622 2.603 1.00 0.00 N ATOM 804 CA PRO A 56 1.791 -8.339 3.863 1.00 0.00 C ATOM 805 C PRO A 56 0.915 -9.574 3.680 1.00 0.00 C ATOM 806 O PRO A 56 0.767 -10.383 4.597 1.00 0.00 O ATOM 807 CB PRO A 56 1.080 -7.304 4.739 1.00 0.00 C ATOM 808 CG PRO A 56 0.417 -6.382 3.774 1.00 0.00 C ATOM 809 CD PRO A 56 1.317 -6.325 2.571 1.00 0.00 C ATOM 0 HA PRO A 56 2.722 -8.712 4.290 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.352 -7.777 5.399 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.787 -6.771 5.374 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.574 -6.747 3.503 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.284 -5.392 4.209 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.749 -6.197 1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 56 2.017 -5.492 2.632 1.00 0.00 H new ATOM 817 N HIS A 57 0.336 -9.713 2.492 1.00 0.00 N ATOM 818 CA HIS A 57 -0.524 -10.851 2.189 1.00 0.00 C ATOM 819 C HIS A 57 0.279 -11.991 1.571 1.00 0.00 C ATOM 820 O HIS A 57 0.468 -13.039 2.191 1.00 0.00 O ATOM 821 CB HIS A 57 -1.647 -10.430 1.240 1.00 0.00 C ATOM 822 CG HIS A 57 -2.711 -11.471 1.073 1.00 0.00 C ATOM 823 ND1 HIS A 57 -2.814 -12.501 0.200 1.00 0.00 N flip ATOM 824 CD2 HIS A 57 -3.842 -11.525 1.861 1.00 0.00 C flip ATOM 825 CE1 HIS A 57 -3.991 -13.152 0.475 1.00 0.00 C flip ATOM 826 NE2 HIS A 57 -4.592 -12.543 1.481 1.00 0.00 N flip ATOM 0 H HIS A 57 0.447 -9.052 1.723 1.00 0.00 H new ATOM 0 HA HIS A 57 -0.960 -11.203 3.124 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -2.103 -9.513 1.614 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.220 -10.199 0.264 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -4.077 -10.841 2.663 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -4.365 -14.021 -0.047 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -5.484 -12.813 1.894 1.00 0.00 H new ATOM 834 N CYS A 58 0.750 -11.781 0.346 1.00 0.00 N ATOM 835 CA CYS A 58 1.532 -12.791 -0.356 1.00 0.00 C ATOM 836 C CYS A 58 2.994 -12.747 0.080 1.00 0.00 C ATOM 837 O CYS A 58 3.631 -13.785 0.255 1.00 0.00 O ATOM 838 CB CYS A 58 1.433 -12.581 -1.869 1.00 0.00 C ATOM 839 SG CYS A 58 1.623 -10.847 -2.393 1.00 0.00 S ATOM 0 H CYS A 58 0.603 -10.920 -0.181 1.00 0.00 H new ATOM 0 HA CYS A 58 1.125 -13.770 -0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.198 -13.183 -2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.467 -12.950 -2.214 1.00 0.00 H new ATOM 0 HG CYS A 58 0.906 -10.081 -1.626 1.00 0.00 H new ATOM 844 N ASN A 59 3.518 -11.538 0.252 1.00 0.00 N ATOM 845 CA ASN A 59 4.905 -11.359 0.668 1.00 0.00 C ATOM 846 C ASN A 59 5.860 -11.643 -0.488 1.00 0.00 C ATOM 847 O ASN A 59 6.795 -12.432 -0.354 1.00 0.00 O ATOM 848 CB ASN A 59 5.228 -12.276 1.849 1.00 0.00 C ATOM 849 CG ASN A 59 6.478 -11.845 2.590 1.00 0.00 C ATOM 850 OD1 ASN A 59 7.570 -12.355 2.338 1.00 0.00 O ATOM 851 ND2 ASN A 59 6.324 -10.901 3.511 1.00 0.00 N ATOM 0 H ASN A 59 3.004 -10.668 0.110 1.00 0.00 H new ATOM 0 HA ASN A 59 5.035 -10.322 0.977 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.385 -12.285 2.539 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.356 -13.297 1.489 1.00 0.00 H new ATOM 0 HD21 ASN A 59 7.130 -10.571 4.042 1.00 0.00 H new ATOM 0 HD22 ASN A 59 5.400 -10.506 3.687 1.00 0.00 H new ATOM 858 N ASP A 60 5.617 -10.994 -1.621 1.00 0.00 N ATOM 859 CA ASP A 60 6.456 -11.175 -2.800 1.00 0.00 C ATOM 860 C ASP A 60 7.091 -9.854 -3.224 1.00 0.00 C ATOM 861 O ASP A 60 8.313 -9.705 -3.199 1.00 0.00 O ATOM 862 CB ASP A 60 5.634 -11.753 -3.954 1.00 0.00 C ATOM 863 CG ASP A 60 5.316 -13.223 -3.758 1.00 0.00 C ATOM 864 OD1 ASP A 60 4.575 -13.548 -2.807 1.00 0.00 O ATOM 865 OD2 ASP A 60 5.807 -14.047 -4.557 1.00 0.00 O ATOM 0 H ASP A 60 4.846 -10.338 -1.748 1.00 0.00 H new ATOM 0 HA ASP A 60 7.252 -11.875 -2.544 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.704 -11.193 -4.050 1.00 0.00 H new ATOM 0 HB3 ASP A 60 6.182 -11.624 -4.887 1.00 0.00 H new ATOM 870 N TYR A 61 6.254 -8.900 -3.613 1.00 0.00 N ATOM 871 CA TYR A 61 6.733 -7.592 -4.046 1.00 0.00 C ATOM 872 C TYR A 61 5.566 -6.653 -4.337 1.00 0.00 C ATOM 873 O TYR A 61 4.494 -7.090 -4.757 1.00 0.00 O ATOM 874 CB TYR A 61 7.612 -7.734 -5.289 1.00 0.00 C ATOM 875 CG TYR A 61 8.052 -6.410 -5.873 1.00 0.00 C ATOM 876 CD1 TYR A 61 8.961 -5.601 -5.202 1.00 0.00 C ATOM 877 CD2 TYR A 61 7.560 -5.969 -7.095 1.00 0.00 C ATOM 878 CE1 TYR A 61 9.366 -4.391 -5.731 1.00 0.00 C ATOM 879 CE2 TYR A 61 7.961 -4.761 -7.632 1.00 0.00 C ATOM 880 CZ TYR A 61 8.864 -3.975 -6.946 1.00 0.00 C ATOM 881 OH TYR A 61 9.264 -2.771 -7.477 1.00 0.00 O ATOM 0 H TYR A 61 5.240 -9.007 -3.638 1.00 0.00 H new ATOM 0 HA TYR A 61 7.326 -7.164 -3.238 1.00 0.00 H new ATOM 0 HB2 TYR A 61 8.495 -8.321 -5.035 1.00 0.00 H new ATOM 0 HB3 TYR A 61 7.065 -8.293 -6.048 1.00 0.00 H new ATOM 0 HD1 TYR A 61 9.358 -5.924 -4.251 1.00 0.00 H new ATOM 0 HD2 TYR A 61 6.852 -6.581 -7.634 1.00 0.00 H new ATOM 0 HE1 TYR A 61 10.072 -3.774 -5.196 1.00 0.00 H new ATOM 0 HE2 TYR A 61 7.570 -4.434 -8.584 1.00 0.00 H new ATOM 0 HH TYR A 61 8.818 -2.629 -8.338 1.00 0.00 H new ATOM 891 N TRP A 62 5.784 -5.363 -4.113 1.00 0.00 N ATOM 892 CA TRP A 62 4.751 -4.361 -4.352 1.00 0.00 C ATOM 893 C TRP A 62 4.813 -3.848 -5.786 1.00 0.00 C ATOM 894 O TRP A 62 5.721 -3.110 -6.168 1.00 0.00 O ATOM 895 CB TRP A 62 4.906 -3.196 -3.373 1.00 0.00 C ATOM 896 CG TRP A 62 3.619 -2.482 -3.091 1.00 0.00 C ATOM 897 CD1 TRP A 62 3.368 -1.149 -3.252 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.407 -3.063 -2.597 1.00 0.00 C ATOM 899 NE1 TRP A 62 2.074 -0.867 -2.887 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.463 -2.024 -2.483 1.00 0.00 C ATOM 901 CE3 TRP A 62 2.027 -4.360 -2.242 1.00 0.00 C ATOM 902 CZ2 TRP A 62 0.166 -2.244 -2.027 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.740 -4.577 -1.790 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.179 -3.524 -1.687 1.00 0.00 C ATOM 0 H TRP A 62 6.666 -4.986 -3.766 1.00 0.00 H new ATOM 0 HA TRP A 62 3.780 -4.831 -4.196 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.318 -3.571 -2.436 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.627 -2.485 -3.777 1.00 0.00 H new ATOM 0 HD1 TRP A 62 4.082 -0.423 -3.613 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.639 0.055 -2.913 1.00 0.00 H new ATOM 0 HE3 TRP A 62 2.727 -5.178 -2.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.543 -1.433 -1.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.437 -5.575 -1.511 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.179 -3.727 -1.332 1.00 0.00 H new ATOM 915 N PRO A 63 3.824 -4.245 -6.601 1.00 0.00 N ATOM 916 CA PRO A 63 3.744 -3.836 -8.006 1.00 0.00 C ATOM 917 C PRO A 63 3.409 -2.357 -8.161 1.00 0.00 C ATOM 918 O PRO A 63 3.400 -1.824 -9.272 1.00 0.00 O ATOM 919 CB PRO A 63 2.612 -4.702 -8.564 1.00 0.00 C ATOM 920 CG PRO A 63 1.767 -5.028 -7.381 1.00 0.00 C ATOM 921 CD PRO A 63 2.709 -5.125 -6.213 1.00 0.00 C ATOM 0 HA PRO A 63 4.694 -3.968 -8.523 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.041 -4.167 -9.323 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.000 -5.605 -9.035 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.016 -4.256 -7.213 1.00 0.00 H new ATOM 0 HG3 PRO A 63 1.232 -5.966 -7.530 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.238 -4.793 -5.288 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.043 -6.150 -6.050 1.00 0.00 H new ATOM 929 N HIS A 64 3.133 -1.697 -7.041 1.00 0.00 N ATOM 930 CA HIS A 64 2.798 -0.277 -7.052 1.00 0.00 C ATOM 931 C HIS A 64 3.828 0.531 -6.268 1.00 0.00 C ATOM 932 O HIS A 64 4.746 -0.030 -5.671 1.00 0.00 O ATOM 933 CB HIS A 64 1.404 -0.056 -6.464 1.00 0.00 C ATOM 934 CG HIS A 64 0.680 1.111 -7.061 1.00 0.00 C ATOM 935 ND1 HIS A 64 -0.113 2.048 -6.490 1.00 0.00 N flip ATOM 936 CD2 HIS A 64 0.726 1.418 -8.405 1.00 0.00 C flip ATOM 937 CE1 HIS A 64 -0.526 2.895 -7.488 1.00 0.00 C flip ATOM 938 NE2 HIS A 64 -0.005 2.494 -8.634 1.00 0.00 N flip ATOM 0 H HIS A 64 3.135 -2.123 -6.114 1.00 0.00 H new ATOM 0 HA HIS A 64 2.806 0.065 -8.087 1.00 0.00 H new ATOM 0 HB2 HIS A 64 0.809 -0.957 -6.613 1.00 0.00 H new ATOM 0 HB3 HIS A 64 1.492 0.094 -5.388 1.00 0.00 H new ATOM 0 HD2 HIS A 64 1.274 0.865 -9.153 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.172 3.751 -7.358 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -0.144 2.939 -9.541 1.00 0.00 H new ATOM 946 N GLU A 65 3.668 1.850 -6.277 1.00 0.00 N ATOM 947 CA GLU A 65 4.586 2.734 -5.568 1.00 0.00 C ATOM 948 C GLU A 65 4.111 2.979 -4.139 1.00 0.00 C ATOM 949 O GLU A 65 2.954 2.721 -3.805 1.00 0.00 O ATOM 950 CB GLU A 65 4.720 4.067 -6.308 1.00 0.00 C ATOM 951 CG GLU A 65 3.423 4.855 -6.381 1.00 0.00 C ATOM 952 CD GLU A 65 3.373 5.786 -7.577 1.00 0.00 C ATOM 953 OE1 GLU A 65 4.019 6.854 -7.524 1.00 0.00 O ATOM 954 OE2 GLU A 65 2.690 5.447 -8.566 1.00 0.00 O ATOM 0 H GLU A 65 2.913 2.330 -6.766 1.00 0.00 H new ATOM 0 HA GLU A 65 5.561 2.248 -5.530 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.477 4.674 -5.811 1.00 0.00 H new ATOM 0 HB3 GLU A 65 5.077 3.877 -7.320 1.00 0.00 H new ATOM 0 HG2 GLU A 65 2.583 4.162 -6.429 1.00 0.00 H new ATOM 0 HG3 GLU A 65 3.304 5.437 -5.467 1.00 0.00 H new ATOM 961 N ILE A 66 5.012 3.479 -3.299 1.00 0.00 N ATOM 962 CA ILE A 66 4.685 3.759 -1.907 1.00 0.00 C ATOM 963 C ILE A 66 4.162 5.182 -1.740 1.00 0.00 C ATOM 964 O ILE A 66 4.722 6.142 -2.270 1.00 0.00 O ATOM 965 CB ILE A 66 5.907 3.563 -0.991 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.535 2.188 -1.229 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.508 3.724 0.468 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.572 1.040 -1.018 1.00 0.00 C ATOM 0 H ILE A 66 5.974 3.698 -3.559 1.00 0.00 H new ATOM 0 HA ILE A 66 3.907 3.052 -1.618 1.00 0.00 H new ATOM 0 HB ILE A 66 6.647 4.326 -1.230 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.921 2.145 -2.247 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.386 2.065 -0.560 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.383 3.582 1.102 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.103 4.724 0.626 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.752 2.982 0.722 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.085 0.096 -1.204 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.204 1.057 0.008 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.732 1.138 -1.706 1.00 0.00 H new ATOM 980 N PRO A 67 3.063 5.324 -0.985 1.00 0.00 N ATOM 981 CA PRO A 67 2.441 6.626 -0.729 1.00 0.00 C ATOM 982 C PRO A 67 3.295 7.509 0.175 1.00 0.00 C ATOM 983 O PRO A 67 4.313 7.067 0.709 1.00 0.00 O ATOM 984 CB PRO A 67 1.127 6.262 -0.034 1.00 0.00 C ATOM 985 CG PRO A 67 1.386 4.935 0.593 1.00 0.00 C ATOM 986 CD PRO A 67 2.342 4.224 -0.323 1.00 0.00 C ATOM 0 HA PRO A 67 2.309 7.201 -1.645 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.855 7.007 0.714 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.304 6.210 -0.746 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.813 5.051 1.589 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.461 4.370 0.707 1.00 0.00 H new ATOM 0 HD2 PRO A 67 3.020 3.574 0.230 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.817 3.597 -1.043 1.00 0.00 H new ATOM 994 N LYS A 68 2.875 8.758 0.343 1.00 0.00 N ATOM 995 CA LYS A 68 3.599 9.703 1.184 1.00 0.00 C ATOM 996 C LYS A 68 2.884 9.905 2.516 1.00 0.00 C ATOM 997 O LYS A 68 1.669 10.099 2.556 1.00 0.00 O ATOM 998 CB LYS A 68 3.751 11.045 0.466 1.00 0.00 C ATOM 999 CG LYS A 68 4.928 11.869 0.957 1.00 0.00 C ATOM 1000 CD LYS A 68 4.523 12.804 2.085 1.00 0.00 C ATOM 1001 CE LYS A 68 3.740 13.999 1.564 1.00 0.00 C ATOM 1002 NZ LYS A 68 3.596 15.061 2.598 1.00 0.00 N ATOM 0 H LYS A 68 2.036 9.140 -0.093 1.00 0.00 H new ATOM 0 HA LYS A 68 4.588 9.290 1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 68 3.866 10.864 -0.603 1.00 0.00 H new ATOM 0 HB3 LYS A 68 2.835 11.622 0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 68 5.720 11.204 1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 68 5.336 12.450 0.130 1.00 0.00 H new ATOM 0 HD2 LYS A 68 3.918 12.260 2.811 1.00 0.00 H new ATOM 0 HD3 LYS A 68 5.414 13.151 2.609 1.00 0.00 H new ATOM 0 HE2 LYS A 68 4.244 14.410 0.689 1.00 0.00 H new ATOM 0 HE3 LYS A 68 2.752 13.672 1.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 3.057 15.858 2.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 3.093 14.676 3.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 4.538 15.391 2.890 1.00 0.00 H new