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= -0.317 K(o=-1.5,f=-5.2!) USER MOD Set 1.2: A 64 HIS :FLIP no HD1:sc= -1.18 F(o=-2.8,f=-1.5) USER MOD Set 2.1: A 19 ASN : amide:sc= -2.21! K(o=-13!,f=-14) USER MOD Set 2.2: A 31 CYS SG : rot 108:sc= 0.446 USER MOD Set 2.3: A 34 CYS SG : rot -44:sc= -4.05 USER MOD Set 2.4: A 55 CYS SG : rot 147:sc= 0.605 USER MOD Set 2.5: A 57 HIS :FLIP no HE2:sc= -5.89! C(o=-14!,f=-13!) USER MOD Set 2.6: A 58 CYS SG : rot -49:sc= -1.69 USER MOD Set 3.1: A 18 CYS SG : rot -143:sc= -0.749 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -1.16 USER MOD Set 3.3: A 23 SER OG : rot 180:sc= 0 USER MOD Set 3.4: A 39 HIS : no HE2:sc= -2.35! C(o=-5.9!,f=-10!) USER MOD Set 3.5: A 42 CYS SG : rot 177:sc= -1.66! USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) 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 -114:sc= -5.21! (180deg=-7.04!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 ASN : amide:sc= -1.64 K(o=-1.6,f=-7.5!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -113:sc= -0.0589 (180deg=-0.448) USER MOD ----------------------------------------------------------------- ATOM 214 N ILE A 17 -11.875 -4.663 1.053 1.00 0.00 N ATOM 215 CA ILE A 17 -11.472 -4.537 2.448 1.00 0.00 C ATOM 216 C ILE A 17 -9.964 -4.351 2.569 1.00 0.00 C ATOM 217 O ILE A 17 -9.192 -4.922 1.797 1.00 0.00 O ATOM 218 CB ILE A 17 -11.894 -5.770 3.269 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.395 -6.022 3.117 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.528 -5.581 4.733 1.00 0.00 C ATOM 221 CD1 ILE A 17 -14.253 -4.877 3.607 1.00 0.00 C ATOM 0 HA ILE A 17 -11.977 -3.656 2.845 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.359 -6.641 2.891 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.619 -6.210 2.067 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.661 -6.925 3.666 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.832 -6.460 5.301 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.450 -5.445 4.824 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.039 -4.701 5.125 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.305 -5.125 3.468 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -14.058 -4.703 4.665 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -14.015 -3.976 3.041 1.00 0.00 H new ATOM 233 N CYS A 18 -9.548 -3.549 3.544 1.00 0.00 N ATOM 234 CA CYS A 18 -8.132 -3.288 3.769 1.00 0.00 C ATOM 235 C CYS A 18 -7.445 -4.505 4.382 1.00 0.00 C ATOM 236 O CYS A 18 -8.103 -5.406 4.900 1.00 0.00 O ATOM 237 CB CYS A 18 -7.955 -2.074 4.684 1.00 0.00 C ATOM 238 SG CYS A 18 -6.268 -1.387 4.689 1.00 0.00 S ATOM 0 H CYS A 18 -10.173 -3.068 4.191 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.669 -3.079 2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.652 -1.295 4.375 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.224 -2.357 5.702 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.967 -0.983 5.888 1.00 0.00 H new ATOM 243 N ASN A 19 -6.117 -4.522 4.319 1.00 0.00 N ATOM 244 CA ASN A 19 -5.341 -5.628 4.867 1.00 0.00 C ATOM 245 C ASN A 19 -4.565 -5.187 6.105 1.00 0.00 C ATOM 246 O ASN A 19 -4.012 -6.014 6.830 1.00 0.00 O ATOM 247 CB ASN A 19 -4.374 -6.172 3.813 1.00 0.00 C ATOM 248 CG ASN A 19 -4.918 -7.400 3.108 1.00 0.00 C ATOM 249 OD1 ASN A 19 -4.394 -8.502 3.265 1.00 0.00 O ATOM 250 ND2 ASN A 19 -5.975 -7.213 2.326 1.00 0.00 N ATOM 0 H ASN A 19 -5.557 -3.783 3.894 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.035 -6.417 5.156 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.169 -5.395 3.077 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.425 -6.420 4.288 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.385 -8.002 1.826 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.377 -6.281 2.226 1.00 0.00 H new ATOM 257 N ILE A 20 -4.530 -3.880 6.340 1.00 0.00 N ATOM 258 CA ILE A 20 -3.824 -3.330 7.490 1.00 0.00 C ATOM 259 C ILE A 20 -4.783 -3.055 8.644 1.00 0.00 C ATOM 260 O ILE A 20 -4.501 -3.393 9.794 1.00 0.00 O ATOM 261 CB ILE A 20 -3.088 -2.026 7.128 1.00 0.00 C ATOM 262 CG1 ILE A 20 -2.070 -2.282 6.015 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.403 -1.447 8.357 1.00 0.00 C ATOM 264 CD1 ILE A 20 -0.968 -3.240 6.412 1.00 0.00 C ATOM 0 H ILE A 20 -4.982 -3.182 5.749 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.093 -4.077 7.798 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.818 -1.301 6.767 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.589 -2.680 5.143 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.625 -1.333 5.716 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.887 -0.526 8.086 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.149 -1.233 9.123 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.682 -2.166 8.744 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.283 -3.374 5.574 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.423 -2.835 7.265 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.403 -4.202 6.683 1.00 0.00 H new ATOM 276 N CYS A 21 -5.919 -2.442 8.328 1.00 0.00 N ATOM 277 CA CYS A 21 -6.921 -2.122 9.337 1.00 0.00 C ATOM 278 C CYS A 21 -8.199 -2.924 9.107 1.00 0.00 C ATOM 279 O CYS A 21 -9.082 -2.966 9.965 1.00 0.00 O ATOM 280 CB CYS A 21 -7.235 -0.625 9.319 1.00 0.00 C ATOM 281 SG CYS A 21 -8.034 -0.052 7.785 1.00 0.00 S ATOM 0 H CYS A 21 -6.168 -2.157 7.381 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.515 -2.389 10.313 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.883 -0.390 10.163 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.309 -0.068 9.464 1.00 0.00 H new ATOM 0 HG CYS A 21 -8.261 1.225 7.865 1.00 0.00 H new ATOM 286 N HIS A 22 -8.292 -3.558 7.942 1.00 0.00 N ATOM 287 CA HIS A 22 -9.461 -4.359 7.598 1.00 0.00 C ATOM 288 C HIS A 22 -10.732 -3.517 7.653 1.00 0.00 C ATOM 289 O HIS A 22 -11.708 -3.889 8.304 1.00 0.00 O ATOM 290 CB HIS A 22 -9.585 -5.552 8.547 1.00 0.00 C ATOM 291 CG HIS A 22 -8.321 -6.344 8.682 1.00 0.00 C ATOM 292 ND1 HIS A 22 -7.494 -6.260 9.782 1.00 0.00 N ATOM 293 CD2 HIS A 22 -7.744 -7.239 7.847 1.00 0.00 C ATOM 294 CE1 HIS A 22 -6.463 -7.069 9.618 1.00 0.00 C ATOM 295 NE2 HIS A 22 -6.591 -7.676 8.451 1.00 0.00 N ATOM 0 H HIS A 22 -7.572 -3.532 7.220 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.333 -4.726 6.580 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.886 -5.193 9.531 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.379 -6.208 8.191 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.121 -7.552 6.884 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.653 -7.210 10.318 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -5.940 -8.358 8.062 1.00 0.00 H new ATOM 303 N SER A 23 -10.712 -2.379 6.966 1.00 0.00 N ATOM 304 CA SER A 23 -11.861 -1.481 6.940 1.00 0.00 C ATOM 305 C SER A 23 -12.275 -1.170 5.505 1.00 0.00 C ATOM 306 O SER A 23 -11.433 -0.888 4.651 1.00 0.00 O ATOM 307 CB SER A 23 -11.538 -0.184 7.683 1.00 0.00 C ATOM 308 OG SER A 23 -11.440 -0.406 9.079 1.00 0.00 O ATOM 0 H SER A 23 -9.913 -2.057 6.420 1.00 0.00 H new ATOM 0 HA SER A 23 -12.692 -1.979 7.439 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.600 0.228 7.311 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.313 0.556 7.483 1.00 0.00 H new ATOM 0 HG SER A 23 -11.231 0.438 9.531 1.00 0.00 H new ATOM 314 N LEU A 24 -13.577 -1.221 5.247 1.00 0.00 N ATOM 315 CA LEU A 24 -14.104 -0.945 3.915 1.00 0.00 C ATOM 316 C LEU A 24 -13.502 0.336 3.346 1.00 0.00 C ATOM 317 O LEU A 24 -13.628 1.410 3.935 1.00 0.00 O ATOM 318 CB LEU A 24 -15.629 -0.827 3.963 1.00 0.00 C ATOM 319 CG LEU A 24 -16.350 -0.891 2.616 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.749 0.109 1.641 1.00 0.00 C ATOM 321 CD2 LEU A 24 -16.288 -2.300 2.045 1.00 0.00 C ATOM 0 H LEU A 24 -14.287 -1.451 5.942 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.830 -1.775 3.263 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -16.015 -1.625 4.597 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -15.885 0.116 4.445 1.00 0.00 H new ATOM 0 HG LEU A 24 -17.397 -0.630 2.772 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -16.275 0.049 0.688 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -15.846 1.116 2.046 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.694 -0.120 1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -16.806 -2.327 1.086 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -15.247 -2.590 1.903 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -16.767 -2.994 2.736 1.00 0.00 H new ATOM 333 N LEU A 25 -12.848 0.215 2.196 1.00 0.00 N ATOM 334 CA LEU A 25 -12.227 1.364 1.545 1.00 0.00 C ATOM 335 C LEU A 25 -12.813 1.584 0.154 1.00 0.00 C ATOM 336 O LEU A 25 -13.608 0.777 -0.330 1.00 0.00 O ATOM 337 CB LEU A 25 -10.714 1.163 1.447 1.00 0.00 C ATOM 338 CG LEU A 25 -10.248 -0.221 0.994 1.00 0.00 C ATOM 339 CD1 LEU A 25 -10.574 -0.439 -0.475 1.00 0.00 C ATOM 340 CD2 LEU A 25 -8.756 -0.389 1.242 1.00 0.00 C ATOM 0 H LEU A 25 -12.734 -0.666 1.695 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.432 2.248 2.150 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.314 1.904 0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.276 1.370 2.424 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.780 -0.972 1.578 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.235 -1.429 -0.780 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.651 -0.362 -0.624 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.070 0.318 -1.076 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.442 -1.380 0.914 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.207 0.369 0.684 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.549 -0.277 2.306 1.00 0.00 H new ATOM 352 N ILE A 26 -12.414 2.679 -0.485 1.00 0.00 N ATOM 353 CA ILE A 26 -12.897 3.002 -1.821 1.00 0.00 C ATOM 354 C ILE A 26 -11.738 3.288 -2.770 1.00 0.00 C ATOM 355 O ILE A 26 -11.720 2.808 -3.903 1.00 0.00 O ATOM 356 CB ILE A 26 -13.840 4.219 -1.799 1.00 0.00 C ATOM 357 CG1 ILE A 26 -15.055 3.935 -0.914 1.00 0.00 C ATOM 358 CG2 ILE A 26 -14.279 4.575 -3.212 1.00 0.00 C ATOM 359 CD1 ILE A 26 -14.810 4.207 0.554 1.00 0.00 C ATOM 0 H ILE A 26 -11.757 3.357 -0.098 1.00 0.00 H new ATOM 0 HA ILE A 26 -13.448 2.132 -2.177 1.00 0.00 H new ATOM 0 HB ILE A 26 -13.301 5.070 -1.382 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -15.892 4.545 -1.253 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -15.349 2.893 -1.038 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -14.945 5.437 -3.180 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -13.404 4.815 -3.815 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -14.803 3.728 -3.654 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -15.714 3.984 1.121 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -13.994 3.578 0.909 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -14.546 5.256 0.691 1.00 0.00 H new ATOM 371 N GLN A 27 -10.774 4.071 -2.299 1.00 0.00 N ATOM 372 CA GLN A 27 -9.610 4.419 -3.106 1.00 0.00 C ATOM 373 C GLN A 27 -8.321 4.227 -2.315 1.00 0.00 C ATOM 374 O GLN A 27 -8.274 4.484 -1.112 1.00 0.00 O ATOM 375 CB GLN A 27 -9.714 5.866 -3.590 1.00 0.00 C ATOM 376 CG GLN A 27 -10.816 6.088 -4.614 1.00 0.00 C ATOM 377 CD GLN A 27 -10.870 7.519 -5.112 1.00 0.00 C ATOM 378 OE1 GLN A 27 -9.989 7.967 -5.846 1.00 0.00 O ATOM 379 NE2 GLN A 27 -11.909 8.245 -4.715 1.00 0.00 N ATOM 0 H GLN A 27 -10.775 4.477 -1.363 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.587 3.754 -3.970 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.890 6.515 -2.732 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.760 6.164 -4.025 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.661 5.418 -5.460 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.777 5.825 -4.171 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.616 7.833 -4.106 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.000 9.214 -5.019 1.00 0.00 H new ATOM 388 N GLY A 28 -7.275 3.771 -2.998 1.00 0.00 N ATOM 389 CA GLY A 28 -5.999 3.551 -2.342 1.00 0.00 C ATOM 390 C GLY A 28 -5.060 2.699 -3.172 1.00 0.00 C ATOM 391 O GLY A 28 -5.017 2.825 -4.396 1.00 0.00 O ATOM 0 H GLY A 28 -7.289 3.550 -3.994 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.528 4.513 -2.139 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.167 3.068 -1.379 1.00 0.00 H new ATOM 395 N GLN A 29 -4.304 1.833 -2.506 1.00 0.00 N ATOM 396 CA GLN A 29 -3.359 0.959 -3.191 1.00 0.00 C ATOM 397 C GLN A 29 -3.935 -0.443 -3.357 1.00 0.00 C ATOM 398 O GLN A 29 -4.780 -0.874 -2.573 1.00 0.00 O ATOM 399 CB GLN A 29 -2.040 0.893 -2.419 1.00 0.00 C ATOM 400 CG GLN A 29 -1.333 2.234 -2.307 1.00 0.00 C ATOM 401 CD GLN A 29 -0.289 2.435 -3.388 1.00 0.00 C ATOM 402 OE1 GLN A 29 0.326 1.478 -3.859 1.00 0.00 O ATOM 403 NE2 GLN A 29 -0.083 3.684 -3.789 1.00 0.00 N ATOM 0 H GLN A 29 -4.327 1.718 -1.493 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.172 1.375 -4.181 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.234 0.509 -1.417 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.376 0.182 -2.910 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.070 3.035 -2.365 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.857 2.309 -1.329 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.615 4.448 -3.372 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.607 3.880 -4.514 1.00 0.00 H new ATOM 412 N SER A 30 -3.472 -1.150 -4.383 1.00 0.00 N ATOM 413 CA SER A 30 -3.945 -2.503 -4.654 1.00 0.00 C ATOM 414 C SER A 30 -2.782 -3.423 -5.015 1.00 0.00 C ATOM 415 O SER A 30 -1.707 -2.962 -5.400 1.00 0.00 O ATOM 416 CB SER A 30 -4.970 -2.490 -5.789 1.00 0.00 C ATOM 417 OG SER A 30 -4.397 -1.998 -6.988 1.00 0.00 O ATOM 0 H SER A 30 -2.770 -0.809 -5.040 1.00 0.00 H new ATOM 0 HA SER A 30 -4.420 -2.883 -3.749 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.350 -3.498 -5.951 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.821 -1.870 -5.508 1.00 0.00 H new ATOM 0 HG SER A 30 -5.072 -2.001 -7.699 1.00 0.00 H new ATOM 423 N CYS A 31 -3.005 -4.726 -4.887 1.00 0.00 N ATOM 424 CA CYS A 31 -1.978 -5.713 -5.198 1.00 0.00 C ATOM 425 C CYS A 31 -2.388 -6.566 -6.395 1.00 0.00 C ATOM 426 O CYS A 31 -3.539 -6.990 -6.502 1.00 0.00 O ATOM 427 CB CYS A 31 -1.717 -6.608 -3.985 1.00 0.00 C ATOM 428 SG CYS A 31 -0.268 -7.697 -4.163 1.00 0.00 S ATOM 0 H CYS A 31 -3.889 -5.124 -4.570 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.062 -5.180 -5.451 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.579 -5.979 -3.106 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.599 -7.222 -3.803 1.00 0.00 H new ATOM 0 HG CYS A 31 0.692 -7.270 -3.397 1.00 0.00 H new ATOM 433 N GLU A 32 -1.438 -6.814 -7.291 1.00 0.00 N ATOM 434 CA GLU A 32 -1.702 -7.616 -8.480 1.00 0.00 C ATOM 435 C GLU A 32 -1.217 -9.050 -8.287 1.00 0.00 C ATOM 436 O GLU A 32 -1.471 -9.921 -9.120 1.00 0.00 O ATOM 437 CB GLU A 32 -1.021 -6.996 -9.702 1.00 0.00 C ATOM 438 CG GLU A 32 0.467 -7.295 -9.787 1.00 0.00 C ATOM 439 CD GLU A 32 1.090 -6.795 -11.076 1.00 0.00 C ATOM 440 OE1 GLU A 32 0.448 -6.932 -12.138 1.00 0.00 O ATOM 441 OE2 GLU A 32 2.220 -6.266 -11.022 1.00 0.00 O ATOM 0 H GLU A 32 -0.480 -6.472 -7.216 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.780 -7.634 -8.643 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.509 -7.363 -10.605 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.165 -5.916 -9.679 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.975 -6.835 -8.940 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.623 -8.371 -9.706 1.00 0.00 H new ATOM 448 N THR A 33 -0.517 -9.288 -7.183 1.00 0.00 N ATOM 449 CA THR A 33 0.006 -10.615 -6.880 1.00 0.00 C ATOM 450 C THR A 33 -1.083 -11.518 -6.311 1.00 0.00 C ATOM 451 O THR A 33 -1.360 -12.589 -6.851 1.00 0.00 O ATOM 452 CB THR A 33 1.173 -10.544 -5.878 1.00 0.00 C ATOM 453 OG1 THR A 33 2.233 -9.746 -6.417 1.00 0.00 O ATOM 454 CG2 THR A 33 1.694 -11.936 -5.554 1.00 0.00 C ATOM 0 H THR A 33 -0.299 -8.579 -6.483 1.00 0.00 H new ATOM 0 HA THR A 33 0.368 -11.034 -7.819 1.00 0.00 H new ATOM 0 HB THR A 33 0.806 -10.088 -4.959 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.971 -9.704 -5.773 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.518 -11.860 -4.844 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.893 -12.532 -5.117 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.045 -12.415 -6.468 1.00 0.00 H new ATOM 462 N CYS A 34 -1.698 -11.078 -5.218 1.00 0.00 N ATOM 463 CA CYS A 34 -2.757 -11.846 -4.575 1.00 0.00 C ATOM 464 C CYS A 34 -4.114 -11.177 -4.777 1.00 0.00 C ATOM 465 O CYS A 34 -5.112 -11.842 -5.049 1.00 0.00 O ATOM 466 CB CYS A 34 -2.469 -12.000 -3.080 1.00 0.00 C ATOM 467 SG CYS A 34 -2.333 -10.420 -2.183 1.00 0.00 S ATOM 0 H CYS A 34 -1.481 -10.193 -4.759 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.786 -12.833 -5.036 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.262 -12.595 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.541 -12.558 -2.955 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.624 -9.584 -2.882 1.00 0.00 H new ATOM 472 N GLY A 35 -4.141 -9.854 -4.642 1.00 0.00 N ATOM 473 CA GLY A 35 -5.379 -9.117 -4.812 1.00 0.00 C ATOM 474 C GLY A 35 -5.893 -8.538 -3.509 1.00 0.00 C ATOM 475 O GLY A 35 -6.883 -9.019 -2.957 1.00 0.00 O ATOM 0 H GLY A 35 -3.328 -9.280 -4.418 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.222 -8.310 -5.528 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.136 -9.777 -5.236 1.00 0.00 H new ATOM 479 N ILE A 36 -5.220 -7.504 -3.017 1.00 0.00 N ATOM 480 CA ILE A 36 -5.615 -6.860 -1.770 1.00 0.00 C ATOM 481 C ILE A 36 -5.456 -5.346 -1.859 1.00 0.00 C ATOM 482 O ILE A 36 -4.581 -4.844 -2.565 1.00 0.00 O ATOM 483 CB ILE A 36 -4.790 -7.383 -0.580 1.00 0.00 C ATOM 484 CG1 ILE A 36 -3.297 -7.159 -0.829 1.00 0.00 C ATOM 485 CG2 ILE A 36 -5.078 -8.858 -0.344 1.00 0.00 C ATOM 486 CD1 ILE A 36 -2.792 -5.828 -0.317 1.00 0.00 C ATOM 0 H ILE A 36 -4.399 -7.094 -3.462 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.665 -7.104 -1.608 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.077 -6.829 0.314 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.733 -7.960 -0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.101 -7.225 -1.899 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.487 -9.213 0.500 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -6.138 -8.992 -0.127 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.815 -9.427 -1.236 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.726 -5.738 -0.528 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.330 -5.020 -0.813 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.956 -5.766 0.759 1.00 0.00 H new ATOM 498 N ARG A 37 -6.305 -4.623 -1.136 1.00 0.00 N ATOM 499 CA ARG A 37 -6.258 -3.166 -1.132 1.00 0.00 C ATOM 500 C ARG A 37 -5.832 -2.639 0.235 1.00 0.00 C ATOM 501 O ARG A 37 -6.115 -3.254 1.263 1.00 0.00 O ATOM 502 CB ARG A 37 -7.623 -2.589 -1.511 1.00 0.00 C ATOM 503 CG ARG A 37 -8.057 -2.931 -2.926 1.00 0.00 C ATOM 504 CD ARG A 37 -9.062 -1.922 -3.460 1.00 0.00 C ATOM 505 NE ARG A 37 -8.408 -0.793 -4.116 1.00 0.00 N ATOM 506 CZ ARG A 37 -8.024 -0.803 -5.387 1.00 0.00 C ATOM 507 NH1 ARG A 37 -8.228 -1.877 -6.136 1.00 0.00 N ATOM 508 NH2 ARG A 37 -7.435 0.264 -5.912 1.00 0.00 N ATOM 0 H ARG A 37 -7.034 -5.023 -0.545 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.520 -2.850 -1.870 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -8.372 -2.960 -0.811 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.593 -1.505 -1.401 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.185 -2.958 -3.579 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.497 -3.928 -2.942 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -9.730 -2.415 -4.167 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -9.680 -1.556 -2.640 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.237 0.050 -3.568 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.681 -2.699 -5.736 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -7.932 -1.882 -7.112 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.277 1.093 -5.339 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.140 0.255 -6.888 1.00 0.00 H new ATOM 522 N MET A 38 -5.151 -1.498 0.239 1.00 0.00 N ATOM 523 CA MET A 38 -4.688 -0.889 1.480 1.00 0.00 C ATOM 524 C MET A 38 -4.781 0.632 1.407 1.00 0.00 C ATOM 525 O MET A 38 -4.421 1.238 0.397 1.00 0.00 O ATOM 526 CB MET A 38 -3.247 -1.310 1.773 1.00 0.00 C ATOM 527 CG MET A 38 -3.109 -2.772 2.165 1.00 0.00 C ATOM 528 SD MET A 38 -1.513 -3.469 1.698 1.00 0.00 S ATOM 529 CE MET A 38 -0.422 -2.600 2.822 1.00 0.00 C ATOM 0 H MET A 38 -4.908 -0.977 -0.603 1.00 0.00 H new ATOM 0 HA MET A 38 -5.332 -1.236 2.288 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.635 -1.119 0.891 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.852 -0.688 2.576 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.242 -2.869 3.242 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.905 -3.348 1.692 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.239 -1.945 2.254 1.00 0.00 H new ATOM 0 HE2 MET A 38 -1.014 -2.004 3.516 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.174 -3.321 3.381 1.00 0.00 H new ATOM 539 N HIS A 39 -5.266 1.244 2.483 1.00 0.00 N ATOM 540 CA HIS A 39 -5.405 2.694 2.540 1.00 0.00 C ATOM 541 C HIS A 39 -4.061 3.379 2.310 1.00 0.00 C ATOM 542 O HIS A 39 -3.018 2.725 2.271 1.00 0.00 O ATOM 543 CB HIS A 39 -5.984 3.120 3.889 1.00 0.00 C ATOM 544 CG HIS A 39 -7.437 2.795 4.047 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.890 1.594 4.552 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.543 3.523 3.765 1.00 0.00 C ATOM 547 CE1 HIS A 39 -9.211 1.597 4.571 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.632 2.757 4.100 1.00 0.00 N ATOM 0 H HIS A 39 -5.569 0.758 3.327 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.088 3.000 1.748 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.423 2.633 4.686 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.845 4.194 4.012 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -7.298 0.824 4.862 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.565 4.521 3.353 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.840 0.788 4.913 1.00 0.00 H new ATOM 556 N LEU A 40 -4.093 4.698 2.159 1.00 0.00 N ATOM 557 CA LEU A 40 -2.877 5.472 1.933 1.00 0.00 C ATOM 558 C LEU A 40 -1.961 5.416 3.152 1.00 0.00 C ATOM 559 O LEU A 40 -0.804 5.006 3.072 1.00 0.00 O ATOM 560 CB LEU A 40 -3.226 6.925 1.609 1.00 0.00 C ATOM 561 CG LEU A 40 -3.371 7.266 0.126 1.00 0.00 C ATOM 562 CD1 LEU A 40 -2.021 7.202 -0.571 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.364 6.326 -0.543 1.00 0.00 C ATOM 0 H LEU A 40 -4.947 5.254 2.189 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.350 5.034 1.085 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.161 7.174 2.111 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.455 7.567 2.035 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.752 8.284 0.043 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.144 7.448 -1.626 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.339 7.916 -0.109 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.611 6.196 -0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.455 6.584 -1.598 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.012 5.299 -0.449 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.337 6.422 -0.061 1.00 0.00 H new ATOM 575 N PRO A 41 -2.492 5.838 4.310 1.00 0.00 N ATOM 576 CA PRO A 41 -1.741 5.843 5.569 1.00 0.00 C ATOM 577 C PRO A 41 -1.473 4.435 6.090 1.00 0.00 C ATOM 578 O PRO A 41 -0.658 4.241 6.993 1.00 0.00 O ATOM 579 CB PRO A 41 -2.661 6.603 6.528 1.00 0.00 C ATOM 580 CG PRO A 41 -4.030 6.408 5.973 1.00 0.00 C ATOM 581 CD PRO A 41 -3.865 6.340 4.479 1.00 0.00 C ATOM 0 HA PRO A 41 -0.756 6.295 5.454 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.586 6.212 7.543 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.399 7.660 6.574 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.481 5.493 6.358 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.687 7.231 6.256 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.596 5.672 4.024 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.995 7.318 4.015 1.00 0.00 H new ATOM 589 N CYS A 42 -2.163 3.456 5.517 1.00 0.00 N ATOM 590 CA CYS A 42 -2.001 2.065 5.923 1.00 0.00 C ATOM 591 C CYS A 42 -0.821 1.421 5.200 1.00 0.00 C ATOM 592 O CYS A 42 -0.095 0.610 5.774 1.00 0.00 O ATOM 593 CB CYS A 42 -3.280 1.276 5.638 1.00 0.00 C ATOM 594 SG CYS A 42 -4.615 1.564 6.843 1.00 0.00 S ATOM 0 H CYS A 42 -2.841 3.600 4.769 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.802 2.046 6.995 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.641 1.536 4.643 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.042 0.212 5.623 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.676 0.905 6.481 1.00 0.00 H new ATOM 599 N VAL A 43 -0.636 1.790 3.936 1.00 0.00 N ATOM 600 CA VAL A 43 0.455 1.250 3.134 1.00 0.00 C ATOM 601 C VAL A 43 1.792 1.855 3.548 1.00 0.00 C ATOM 602 O VAL A 43 2.778 1.142 3.731 1.00 0.00 O ATOM 603 CB VAL A 43 0.230 1.509 1.633 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.439 1.060 0.826 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.031 0.805 1.155 1.00 0.00 C ATOM 0 H VAL A 43 -1.228 2.461 3.446 1.00 0.00 H new ATOM 0 HA VAL A 43 0.475 0.175 3.310 1.00 0.00 H new ATOM 0 HB VAL A 43 0.101 2.581 1.482 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.261 1.251 -0.232 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.320 1.613 1.152 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.603 -0.007 0.980 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.175 0.999 0.092 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.933 -0.268 1.318 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.890 1.180 1.712 1.00 0.00 H new ATOM 615 N ALA A 44 1.818 3.176 3.694 1.00 0.00 N ATOM 616 CA ALA A 44 3.033 3.877 4.089 1.00 0.00 C ATOM 617 C ALA A 44 3.481 3.456 5.484 1.00 0.00 C ATOM 618 O ALA A 44 4.637 3.085 5.691 1.00 0.00 O ATOM 619 CB ALA A 44 2.815 5.382 4.034 1.00 0.00 C ATOM 0 H ALA A 44 1.011 3.782 3.545 1.00 0.00 H new ATOM 0 HA ALA A 44 3.822 3.609 3.387 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.730 5.893 4.331 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.550 5.674 3.018 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.008 5.658 4.713 1.00 0.00 H new ATOM 625 N LYS A 45 2.560 3.516 6.440 1.00 0.00 N ATOM 626 CA LYS A 45 2.860 3.141 7.816 1.00 0.00 C ATOM 627 C LYS A 45 3.447 1.735 7.881 1.00 0.00 C ATOM 628 O LYS A 45 4.204 1.409 8.796 1.00 0.00 O ATOM 629 CB LYS A 45 1.594 3.216 8.674 1.00 0.00 C ATOM 630 CG LYS A 45 1.874 3.296 10.165 1.00 0.00 C ATOM 631 CD LYS A 45 0.750 4.002 10.905 1.00 0.00 C ATOM 632 CE LYS A 45 1.232 4.584 12.225 1.00 0.00 C ATOM 633 NZ LYS A 45 1.627 3.520 13.190 1.00 0.00 N ATOM 0 H LYS A 45 1.599 3.821 6.286 1.00 0.00 H new ATOM 0 HA LYS A 45 3.598 3.843 8.205 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.013 4.088 8.374 1.00 0.00 H new ATOM 0 HB3 LYS A 45 0.978 2.339 8.475 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.001 2.291 10.567 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.811 3.827 10.332 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.346 4.799 10.281 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.062 3.300 11.091 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.081 5.242 12.043 1.00 0.00 H new ATOM 0 HE3 LYS A 45 0.443 5.196 12.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.949 3.958 14.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.810 2.906 13.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.398 2.952 12.784 1.00 0.00 H new ATOM 647 N TYR A 46 3.095 0.906 6.905 1.00 0.00 N ATOM 648 CA TYR A 46 3.588 -0.466 6.852 1.00 0.00 C ATOM 649 C TYR A 46 4.944 -0.532 6.156 1.00 0.00 C ATOM 650 O TYR A 46 5.745 -1.430 6.415 1.00 0.00 O ATOM 651 CB TYR A 46 2.584 -1.362 6.124 1.00 0.00 C ATOM 652 CG TYR A 46 2.642 -2.810 6.555 1.00 0.00 C ATOM 653 CD1 TYR A 46 2.179 -3.202 7.806 1.00 0.00 C ATOM 654 CD2 TYR A 46 3.158 -3.787 5.712 1.00 0.00 C ATOM 655 CE1 TYR A 46 2.231 -4.524 8.204 1.00 0.00 C ATOM 656 CE2 TYR A 46 3.212 -5.111 6.102 1.00 0.00 C ATOM 657 CZ TYR A 46 2.747 -5.474 7.349 1.00 0.00 C ATOM 658 OH TYR A 46 2.799 -6.792 7.742 1.00 0.00 O ATOM 0 H TYR A 46 2.470 1.160 6.140 1.00 0.00 H new ATOM 0 HA TYR A 46 3.708 -0.822 7.875 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.578 -0.980 6.296 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.768 -1.303 5.051 1.00 0.00 H new ATOM 0 HD1 TYR A 46 1.772 -2.461 8.478 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.523 -3.506 4.735 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.869 -4.812 9.180 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.616 -5.858 5.434 1.00 0.00 H new ATOM 0 HH TYR A 46 3.189 -7.332 7.023 1.00 0.00 H new ATOM 668 N PHE A 47 5.194 0.427 5.270 1.00 0.00 N ATOM 669 CA PHE A 47 6.452 0.480 4.535 1.00 0.00 C ATOM 670 C PHE A 47 7.191 1.785 4.814 1.00 0.00 C ATOM 671 O PHE A 47 7.939 2.279 3.971 1.00 0.00 O ATOM 672 CB PHE A 47 6.197 0.336 3.033 1.00 0.00 C ATOM 673 CG PHE A 47 5.445 -0.912 2.670 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.837 -2.143 3.170 1.00 0.00 C ATOM 675 CD2 PHE A 47 4.347 -0.855 1.827 1.00 0.00 C ATOM 676 CE1 PHE A 47 5.148 -3.294 2.838 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.653 -2.002 1.492 1.00 0.00 C ATOM 678 CZ PHE A 47 4.055 -3.224 1.997 1.00 0.00 C ATOM 0 H PHE A 47 4.542 1.178 5.044 1.00 0.00 H new ATOM 0 HA PHE A 47 7.075 -0.349 4.872 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.637 1.203 2.683 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.152 0.341 2.508 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.692 -2.204 3.827 1.00 0.00 H new ATOM 0 HD2 PHE A 47 4.030 0.097 1.427 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.464 -4.247 3.236 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.797 -1.944 0.836 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.516 -4.122 1.735 1.00 0.00 H new ATOM 688 N GLN A 48 6.975 2.338 6.003 1.00 0.00 N ATOM 689 CA GLN A 48 7.619 3.587 6.393 1.00 0.00 C ATOM 690 C GLN A 48 9.015 3.691 5.788 1.00 0.00 C ATOM 691 O GLN A 48 9.258 4.510 4.902 1.00 0.00 O ATOM 692 CB GLN A 48 7.701 3.688 7.917 1.00 0.00 C ATOM 693 CG GLN A 48 7.615 5.114 8.438 1.00 0.00 C ATOM 694 CD GLN A 48 8.375 5.309 9.735 1.00 0.00 C ATOM 695 OE1 GLN A 48 7.919 4.900 10.803 1.00 0.00 O ATOM 696 NE2 GLN A 48 9.542 5.937 9.648 1.00 0.00 N ATOM 0 H GLN A 48 6.359 1.941 6.713 1.00 0.00 H new ATOM 0 HA GLN A 48 7.016 4.412 6.013 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.894 3.101 8.356 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.638 3.243 8.252 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.009 5.796 7.685 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.569 5.378 8.591 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.882 6.259 8.742 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.099 6.097 10.487 1.00 0.00 H new ATOM 755 N PRO A 53 9.543 -2.995 -0.278 1.00 0.00 N ATOM 756 CA PRO A 53 8.218 -3.194 0.316 1.00 0.00 C ATOM 757 C PRO A 53 7.591 -4.521 -0.095 1.00 0.00 C ATOM 758 O PRO A 53 7.491 -4.830 -1.283 1.00 0.00 O ATOM 759 CB PRO A 53 7.402 -2.023 -0.238 1.00 0.00 C ATOM 760 CG PRO A 53 8.078 -1.659 -1.514 1.00 0.00 C ATOM 761 CD PRO A 53 9.541 -1.934 -1.300 1.00 0.00 C ATOM 0 HA PRO A 53 8.260 -3.225 1.405 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.364 -2.309 -0.408 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.392 -1.184 0.458 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.688 -2.247 -2.344 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.910 -0.610 -1.760 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.027 -2.261 -2.219 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.071 -1.045 -0.958 1.00 0.00 H new ATOM 769 N ARG A 54 7.171 -5.304 0.894 1.00 0.00 N ATOM 770 CA ARG A 54 6.555 -6.599 0.634 1.00 0.00 C ATOM 771 C ARG A 54 5.079 -6.586 1.021 1.00 0.00 C ATOM 772 O ARG A 54 4.713 -6.127 2.103 1.00 0.00 O ATOM 773 CB ARG A 54 7.286 -7.699 1.406 1.00 0.00 C ATOM 774 CG ARG A 54 8.666 -8.016 0.856 1.00 0.00 C ATOM 775 CD ARG A 54 9.506 -8.784 1.864 1.00 0.00 C ATOM 776 NE ARG A 54 10.155 -7.896 2.825 1.00 0.00 N ATOM 777 CZ ARG A 54 9.623 -7.564 3.996 1.00 0.00 C ATOM 778 NH1 ARG A 54 8.438 -8.044 4.349 1.00 0.00 N ATOM 779 NH2 ARG A 54 10.275 -6.751 4.816 1.00 0.00 N ATOM 0 H ARG A 54 7.246 -5.064 1.882 1.00 0.00 H new ATOM 0 HA ARG A 54 6.631 -6.802 -0.434 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.381 -7.397 2.449 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.681 -8.606 1.390 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.569 -8.601 -0.058 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.174 -7.089 0.589 1.00 0.00 H new ATOM 0 HD2 ARG A 54 8.874 -9.494 2.397 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.264 -9.364 1.337 1.00 0.00 H new ATOM 0 HE ARG A 54 11.067 -7.509 2.584 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.933 -8.669 3.721 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.031 -7.788 5.249 1.00 0.00 H new ATOM 0 HH21 ARG A 54 11.186 -6.380 4.548 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.865 -6.497 5.715 1.00 0.00 H new ATOM 793 N CYS A 55 4.235 -7.093 0.128 1.00 0.00 N ATOM 794 CA CYS A 55 2.798 -7.139 0.374 1.00 0.00 C ATOM 795 C CYS A 55 2.493 -7.871 1.678 1.00 0.00 C ATOM 796 O CYS A 55 2.968 -8.979 1.923 1.00 0.00 O ATOM 797 CB CYS A 55 2.083 -7.828 -0.790 1.00 0.00 C ATOM 798 SG CYS A 55 0.272 -7.906 -0.608 1.00 0.00 S ATOM 0 H CYS A 55 4.521 -7.478 -0.772 1.00 0.00 H new ATOM 0 HA CYS A 55 2.435 -6.115 0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.322 -7.300 -1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.471 -8.841 -0.892 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.286 -7.828 -1.780 1.00 0.00 H new ATOM 803 N PRO A 56 1.680 -7.236 2.536 1.00 0.00 N ATOM 804 CA PRO A 56 1.292 -7.807 3.828 1.00 0.00 C ATOM 805 C PRO A 56 0.359 -9.004 3.677 1.00 0.00 C ATOM 806 O PRO A 56 -0.096 -9.579 4.666 1.00 0.00 O ATOM 807 CB PRO A 56 0.569 -6.651 4.525 1.00 0.00 C ATOM 808 CG PRO A 56 0.063 -5.797 3.414 1.00 0.00 C ATOM 809 CD PRO A 56 1.076 -5.912 2.309 1.00 0.00 C ATOM 0 HA PRO A 56 2.152 -8.185 4.380 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.248 -7.014 5.149 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.245 -6.096 5.175 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.919 -6.133 3.080 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -0.047 -4.762 3.737 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.608 -5.847 1.327 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.820 -5.117 2.361 1.00 0.00 H new ATOM 817 N HIS A 57 0.078 -9.376 2.432 1.00 0.00 N ATOM 818 CA HIS A 57 -0.800 -10.506 2.151 1.00 0.00 C ATOM 819 C HIS A 57 -0.009 -11.683 1.590 1.00 0.00 C ATOM 820 O HIS A 57 0.090 -12.735 2.222 1.00 0.00 O ATOM 821 CB HIS A 57 -1.894 -10.096 1.164 1.00 0.00 C ATOM 822 CG HIS A 57 -2.897 -11.176 0.899 1.00 0.00 C ATOM 823 ND1 HIS A 57 -2.848 -12.246 0.071 1.00 0.00 N flip ATOM 824 CD2 HIS A 57 -4.126 -11.231 1.522 1.00 0.00 C flip ATOM 825 CE1 HIS A 57 -4.036 -12.921 0.208 1.00 0.00 C flip ATOM 826 NE2 HIS A 57 -4.789 -12.289 1.090 1.00 0.00 N flip ATOM 0 H HIS A 57 0.446 -8.911 1.602 1.00 0.00 H new ATOM 0 HA HIS A 57 -1.263 -10.816 3.088 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -2.411 -9.218 1.552 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.431 -9.803 0.222 1.00 0.00 H new ATOM 0 HD1 HIS A 57 -2.073 -12.503 -0.541 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -4.490 -10.520 2.249 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -4.310 -13.822 -0.320 1.00 0.00 H new ATOM 834 N CYS A 58 0.553 -11.499 0.400 1.00 0.00 N ATOM 835 CA CYS A 58 1.335 -12.546 -0.247 1.00 0.00 C ATOM 836 C CYS A 58 2.797 -12.478 0.185 1.00 0.00 C ATOM 837 O CYS A 58 3.499 -13.488 0.196 1.00 0.00 O ATOM 838 CB CYS A 58 1.235 -12.419 -1.768 1.00 0.00 C ATOM 839 SG CYS A 58 1.555 -10.740 -2.397 1.00 0.00 S ATOM 0 H CYS A 58 0.481 -10.634 -0.136 1.00 0.00 H new ATOM 0 HA CYS A 58 0.929 -13.510 0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 58 1.944 -13.108 -2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.239 -12.730 -2.083 1.00 0.00 H new ATOM 0 HG CYS A 58 0.851 -9.882 -1.721 1.00 0.00 H new ATOM 844 N ASN A 59 3.248 -11.280 0.541 1.00 0.00 N ATOM 845 CA ASN A 59 4.627 -11.080 0.974 1.00 0.00 C ATOM 846 C ASN A 59 5.604 -11.439 -0.141 1.00 0.00 C ATOM 847 O ASN A 59 6.508 -12.253 0.051 1.00 0.00 O ATOM 848 CB ASN A 59 4.920 -11.922 2.217 1.00 0.00 C ATOM 849 CG ASN A 59 6.327 -11.709 2.741 1.00 0.00 C ATOM 850 OD1 ASN A 59 6.895 -10.625 2.603 1.00 0.00 O ATOM 851 ND2 ASN A 59 6.897 -12.745 3.345 1.00 0.00 N ATOM 0 H ASN A 59 2.680 -10.433 0.538 1.00 0.00 H new ATOM 0 HA ASN A 59 4.756 -10.026 1.220 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.202 -11.673 2.999 1.00 0.00 H new ATOM 0 HB3 ASN A 59 4.779 -12.977 1.980 1.00 0.00 H new ATOM 0 HD21 ASN A 59 7.843 -12.661 3.717 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.389 -13.625 3.437 1.00 0.00 H new ATOM 858 N ASP A 60 5.417 -10.827 -1.305 1.00 0.00 N ATOM 859 CA ASP A 60 6.284 -11.081 -2.450 1.00 0.00 C ATOM 860 C ASP A 60 7.019 -9.811 -2.868 1.00 0.00 C ATOM 861 O ASP A 60 8.236 -9.708 -2.716 1.00 0.00 O ATOM 862 CB ASP A 60 5.466 -11.622 -3.624 1.00 0.00 C ATOM 863 CG ASP A 60 6.107 -11.317 -4.964 1.00 0.00 C ATOM 864 OD1 ASP A 60 7.329 -11.536 -5.102 1.00 0.00 O ATOM 865 OD2 ASP A 60 5.386 -10.861 -5.876 1.00 0.00 O ATOM 0 H ASP A 60 4.673 -10.152 -1.481 1.00 0.00 H new ATOM 0 HA ASP A 60 7.023 -11.827 -2.157 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.351 -12.701 -3.517 1.00 0.00 H new ATOM 0 HB3 ASP A 60 4.466 -11.190 -3.596 1.00 0.00 H new ATOM 870 N TYR A 61 6.271 -8.848 -3.395 1.00 0.00 N ATOM 871 CA TYR A 61 6.852 -7.586 -3.838 1.00 0.00 C ATOM 872 C TYR A 61 5.763 -6.592 -4.229 1.00 0.00 C ATOM 873 O TYR A 61 4.778 -6.956 -4.872 1.00 0.00 O ATOM 874 CB TYR A 61 7.793 -7.821 -5.020 1.00 0.00 C ATOM 875 CG TYR A 61 8.350 -6.547 -5.614 1.00 0.00 C ATOM 876 CD1 TYR A 61 9.354 -5.837 -4.967 1.00 0.00 C ATOM 877 CD2 TYR A 61 7.871 -6.052 -6.820 1.00 0.00 C ATOM 878 CE1 TYR A 61 9.866 -4.672 -5.505 1.00 0.00 C ATOM 879 CE2 TYR A 61 8.378 -4.888 -7.366 1.00 0.00 C ATOM 880 CZ TYR A 61 9.374 -4.202 -6.705 1.00 0.00 C ATOM 881 OH TYR A 61 9.881 -3.041 -7.245 1.00 0.00 O ATOM 0 H TYR A 61 5.262 -8.917 -3.526 1.00 0.00 H new ATOM 0 HA TYR A 61 7.420 -7.166 -3.008 1.00 0.00 H new ATOM 0 HB2 TYR A 61 8.620 -8.452 -4.695 1.00 0.00 H new ATOM 0 HB3 TYR A 61 7.259 -8.370 -5.795 1.00 0.00 H new ATOM 0 HD1 TYR A 61 9.741 -6.202 -4.027 1.00 0.00 H new ATOM 0 HD2 TYR A 61 7.089 -6.586 -7.340 1.00 0.00 H new ATOM 0 HE1 TYR A 61 10.647 -4.133 -4.989 1.00 0.00 H new ATOM 0 HE2 TYR A 61 7.996 -4.518 -8.306 1.00 0.00 H new ATOM 0 HH TYR A 61 9.428 -2.849 -8.092 1.00 0.00 H new ATOM 891 N TRP A 62 5.948 -5.337 -3.837 1.00 0.00 N ATOM 892 CA TRP A 62 4.982 -4.289 -4.148 1.00 0.00 C ATOM 893 C TRP A 62 5.180 -3.769 -5.567 1.00 0.00 C ATOM 894 O TRP A 62 6.179 -3.123 -5.883 1.00 0.00 O ATOM 895 CB TRP A 62 5.107 -3.139 -3.148 1.00 0.00 C ATOM 896 CG TRP A 62 3.823 -2.399 -2.929 1.00 0.00 C ATOM 897 CD1 TRP A 62 3.617 -1.056 -3.065 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.567 -2.961 -2.534 1.00 0.00 C ATOM 899 NE1 TRP A 62 2.309 -0.749 -2.778 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.643 -1.900 -2.450 1.00 0.00 C ATOM 901 CE3 TRP A 62 2.131 -4.257 -2.244 1.00 0.00 C ATOM 902 CZ2 TRP A 62 0.313 -2.098 -2.088 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.811 -4.452 -1.885 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.085 -3.378 -1.810 1.00 0.00 C ATOM 0 H TRP A 62 6.757 -5.020 -3.303 1.00 0.00 H new ATOM 0 HA TRP A 62 3.983 -4.718 -4.075 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.458 -3.533 -2.194 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.865 -2.440 -3.502 1.00 0.00 H new ATOM 0 HD1 TRP A 62 4.372 -0.340 -3.356 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.900 0.185 -2.805 1.00 0.00 H new ATOM 0 HE3 TRP A 62 2.814 -5.092 -2.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.380 -1.271 -2.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.464 -5.449 -1.658 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.111 -3.563 -1.527 1.00 0.00 H new ATOM 915 N PRO A 63 4.207 -4.057 -6.445 1.00 0.00 N ATOM 916 CA PRO A 63 4.252 -3.626 -7.845 1.00 0.00 C ATOM 917 C PRO A 63 4.076 -2.119 -7.994 1.00 0.00 C ATOM 918 O PRO A 63 4.570 -1.517 -8.948 1.00 0.00 O ATOM 919 CB PRO A 63 3.074 -4.367 -8.483 1.00 0.00 C ATOM 920 CG PRO A 63 2.132 -4.620 -7.357 1.00 0.00 C ATOM 921 CD PRO A 63 2.988 -4.823 -6.138 1.00 0.00 C ATOM 0 HA PRO A 63 5.214 -3.847 -8.308 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.606 -3.768 -9.264 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.397 -5.299 -8.946 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.452 -3.779 -7.221 1.00 0.00 H new ATOM 0 HG3 PRO A 63 1.517 -5.498 -7.553 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.498 -4.454 -5.237 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.207 -5.878 -5.972 1.00 0.00 H new ATOM 929 N HIS A 64 3.369 -1.513 -7.045 1.00 0.00 N ATOM 930 CA HIS A 64 3.129 -0.075 -7.071 1.00 0.00 C ATOM 931 C HIS A 64 4.156 0.663 -6.216 1.00 0.00 C ATOM 932 O HIS A 64 5.032 0.045 -5.612 1.00 0.00 O ATOM 933 CB HIS A 64 1.717 0.237 -6.575 1.00 0.00 C ATOM 934 CG HIS A 64 1.125 1.469 -7.187 1.00 0.00 C ATOM 935 ND1 HIS A 64 0.159 2.304 -6.738 1.00 0.00 N flip ATOM 936 CD2 HIS A 64 1.522 1.967 -8.410 1.00 0.00 C flip ATOM 937 CE1 HIS A 64 -0.007 3.282 -7.688 1.00 0.00 C flip ATOM 938 NE2 HIS A 64 0.827 3.056 -8.687 1.00 0.00 N flip ATOM 0 H HIS A 64 2.953 -1.996 -6.249 1.00 0.00 H new ATOM 0 HA HIS A 64 3.228 0.266 -8.102 1.00 0.00 H new ATOM 0 HB2 HIS A 64 1.069 -0.613 -6.790 1.00 0.00 H new ATOM 0 HB3 HIS A 64 1.739 0.354 -5.492 1.00 0.00 H new ATOM 0 HD2 HIS A 64 2.283 1.534 -9.043 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -0.706 4.103 -7.628 1.00 0.00 H new ATOM 0 HE2 HIS A 64 0.919 3.625 -9.529 1.00 0.00 H new ATOM 946 N GLU A 65 4.041 1.986 -6.172 1.00 0.00 N ATOM 947 CA GLU A 65 4.960 2.807 -5.392 1.00 0.00 C ATOM 948 C GLU A 65 4.411 3.058 -3.991 1.00 0.00 C ATOM 949 O GLU A 65 3.221 2.867 -3.736 1.00 0.00 O ATOM 950 CB GLU A 65 5.213 4.140 -6.099 1.00 0.00 C ATOM 951 CG GLU A 65 3.971 5.005 -6.230 1.00 0.00 C ATOM 952 CD GLU A 65 4.033 5.938 -7.424 1.00 0.00 C ATOM 953 OE1 GLU A 65 4.694 5.582 -8.422 1.00 0.00 O ATOM 954 OE2 GLU A 65 3.421 7.025 -7.359 1.00 0.00 O ATOM 0 H GLU A 65 3.321 2.512 -6.667 1.00 0.00 H new ATOM 0 HA GLU A 65 5.902 2.267 -5.302 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.975 4.694 -5.550 1.00 0.00 H new ATOM 0 HB3 GLU A 65 5.615 3.944 -7.093 1.00 0.00 H new ATOM 0 HG2 GLU A 65 3.094 4.364 -6.320 1.00 0.00 H new ATOM 0 HG3 GLU A 65 3.844 5.593 -5.321 1.00 0.00 H new ATOM 961 N ILE A 66 5.285 3.485 -3.087 1.00 0.00 N ATOM 962 CA ILE A 66 4.889 3.763 -1.712 1.00 0.00 C ATOM 963 C ILE A 66 4.357 5.185 -1.569 1.00 0.00 C ATOM 964 O ILE A 66 4.987 6.155 -1.993 1.00 0.00 O ATOM 965 CB ILE A 66 6.064 3.566 -0.736 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.697 2.188 -0.938 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.593 3.733 0.701 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.783 1.042 -0.564 1.00 0.00 C ATOM 0 H ILE A 66 6.273 3.646 -3.282 1.00 0.00 H new ATOM 0 HA ILE A 66 4.098 3.055 -1.463 1.00 0.00 H new ATOM 0 HB ILE A 66 6.819 4.326 -0.941 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.991 2.082 -1.982 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.608 2.125 -0.343 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.435 3.591 1.379 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.184 4.734 0.836 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.822 2.994 0.920 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.298 0.096 -0.733 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.509 1.123 0.488 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.883 1.080 -1.177 1.00 0.00 H new ATOM 980 N PRO A 67 3.171 5.315 -0.957 1.00 0.00 N ATOM 981 CA PRO A 67 2.529 6.615 -0.742 1.00 0.00 C ATOM 982 C PRO A 67 3.265 7.461 0.291 1.00 0.00 C ATOM 983 O PRO A 67 4.156 6.974 0.987 1.00 0.00 O ATOM 984 CB PRO A 67 1.134 6.242 -0.233 1.00 0.00 C ATOM 985 CG PRO A 67 1.302 4.895 0.380 1.00 0.00 C ATOM 986 CD PRO A 67 2.365 4.202 -0.428 1.00 0.00 C ATOM 0 HA PRO A 67 2.519 7.220 -1.649 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.772 6.967 0.496 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.409 6.219 -1.046 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.598 4.976 1.426 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.367 4.336 0.356 1.00 0.00 H new ATOM 0 HD2 PRO A 67 2.963 3.530 0.187 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.934 3.602 -1.229 1.00 0.00 H new ATOM 994 N LYS A 68 2.887 8.731 0.387 1.00 0.00 N ATOM 995 CA LYS A 68 3.509 9.645 1.337 1.00 0.00 C ATOM 996 C LYS A 68 2.536 10.019 2.450 1.00 0.00 C ATOM 997 O LYS A 68 1.320 9.992 2.260 1.00 0.00 O ATOM 998 CB LYS A 68 3.990 10.909 0.620 1.00 0.00 C ATOM 999 CG LYS A 68 2.868 11.866 0.256 1.00 0.00 C ATOM 1000 CD LYS A 68 2.332 11.591 -1.140 1.00 0.00 C ATOM 1001 CE LYS A 68 0.866 11.978 -1.260 1.00 0.00 C ATOM 1002 NZ LYS A 68 -0.009 11.093 -0.442 1.00 0.00 N ATOM 0 H LYS A 68 2.152 9.151 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 68 4.365 9.138 1.782 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.706 11.428 1.257 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.520 10.622 -0.288 1.00 0.00 H new ATOM 0 HG2 LYS A 68 2.060 11.774 0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 68 3.231 12.892 0.312 1.00 0.00 H new ATOM 0 HD2 LYS A 68 2.917 12.147 -1.872 1.00 0.00 H new ATOM 0 HD3 LYS A 68 2.451 10.533 -1.375 1.00 0.00 H new ATOM 0 HE2 LYS A 68 0.736 13.012 -0.942 1.00 0.00 H new ATOM 0 HE3 LYS A 68 0.561 11.925 -2.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -0.611 10.523 -1.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 0.580 10.463 0.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -0.608 11.674 0.178 1.00 0.00 H new