USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 511 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 16 THR OG1 : rot -150:sc= -0.657 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0845 X(o=-0.085,f=-0.077) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 HIS : no HE2:sc= -5.8! C(o=-5.8!,f=-6.4!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -1.29 K(o=-1.3,f=-4.7!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.271) USER MOD Single : A 44 SER OG : rot 86:sc= 0.076 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 0:sc= -1.01 USER MOD Single : A 51 HIS : no HE2:sc= -3.97 K(o=-4,f=-9!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 24:sc= 1.24 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 7.984 0.127 8.523 1.00 1.75 N ATOM 203 CA GLY A 13 8.461 0.252 7.114 1.00 1.52 C ATOM 204 C GLY A 13 8.007 -0.965 6.305 1.00 1.48 C ATOM 205 O GLY A 13 7.443 -1.902 6.839 1.00 2.33 O ATOM 0 HA2 GLY A 13 8.068 1.165 6.667 1.00 1.52 H new ATOM 0 HA3 GLY A 13 9.548 0.329 7.094 1.00 1.52 H new ATOM 209 N GLY A 14 8.244 -0.950 5.019 1.00 1.30 N ATOM 210 CA GLY A 14 7.825 -2.094 4.156 1.00 1.24 C ATOM 211 C GLY A 14 6.462 -1.784 3.534 1.00 1.00 C ATOM 212 O GLY A 14 5.695 -2.674 3.220 1.00 1.07 O ATOM 0 H GLY A 14 8.713 -0.189 4.527 1.00 1.30 H new ATOM 0 HA2 GLY A 14 8.565 -2.264 3.374 1.00 1.24 H new ATOM 0 HA3 GLY A 14 7.769 -3.009 4.746 1.00 1.24 H new ATOM 216 N ILE A 15 6.157 -0.522 3.362 1.00 0.85 N ATOM 217 CA ILE A 15 4.849 -0.128 2.771 1.00 0.68 C ATOM 218 C ILE A 15 4.980 -0.015 1.262 1.00 0.57 C ATOM 219 O ILE A 15 4.319 -0.709 0.520 1.00 0.70 O ATOM 220 CB ILE A 15 4.440 1.238 3.306 1.00 0.60 C ATOM 221 CG1 ILE A 15 4.556 1.273 4.821 1.00 0.81 C ATOM 222 CG2 ILE A 15 2.997 1.539 2.924 1.00 0.62 C ATOM 223 CD1 ILE A 15 4.453 2.722 5.253 1.00 1.12 C ATOM 0 H ILE A 15 6.767 0.257 3.610 1.00 0.85 H new ATOM 0 HA ILE A 15 4.106 -0.882 3.032 1.00 0.68 H new ATOM 0 HB ILE A 15 5.105 1.984 2.871 1.00 0.60 H new ATOM 0 HG12 ILE A 15 3.765 0.679 5.280 1.00 0.81 H new ATOM 0 HG13 ILE A 15 5.505 0.844 5.143 1.00 0.81 H new ATOM 0 HG21 ILE A 15 2.715 2.518 3.311 1.00 0.62 H new ATOM 0 HG22 ILE A 15 2.900 1.537 1.838 1.00 0.62 H new ATOM 0 HG23 ILE A 15 2.342 0.778 3.348 1.00 0.62 H new ATOM 0 HD11 ILE A 15 4.533 2.785 6.338 1.00 1.12 H new ATOM 0 HD12 ILE A 15 5.259 3.296 4.796 1.00 1.12 H new ATOM 0 HD13 ILE A 15 3.493 3.129 4.935 1.00 1.12 H new ATOM 235 N THR A 16 5.817 0.883 0.807 1.00 0.49 N ATOM 236 CA THR A 16 5.985 1.079 -0.658 1.00 0.49 C ATOM 237 C THR A 16 6.594 -0.179 -1.284 1.00 0.53 C ATOM 238 O THR A 16 6.318 -0.510 -2.422 1.00 0.55 O ATOM 239 CB THR A 16 6.903 2.276 -0.934 1.00 0.56 C ATOM 240 OG1 THR A 16 7.261 2.284 -2.309 1.00 0.66 O ATOM 241 CG2 THR A 16 8.167 2.173 -0.081 1.00 0.63 C ATOM 0 H THR A 16 6.392 1.489 1.392 1.00 0.49 H new ATOM 0 HA THR A 16 5.006 1.270 -1.097 1.00 0.49 H new ATOM 0 HB THR A 16 6.378 3.197 -0.683 1.00 0.56 H new ATOM 0 HG1 THR A 16 8.149 2.686 -2.414 1.00 0.66 H new ATOM 0 HG21 THR A 16 8.813 3.027 -0.283 1.00 0.63 H new ATOM 0 HG22 THR A 16 7.894 2.166 0.974 1.00 0.63 H new ATOM 0 HG23 THR A 16 8.696 1.252 -0.325 1.00 0.63 H new ATOM 249 N ASP A 17 7.427 -0.873 -0.552 1.00 0.65 N ATOM 250 CA ASP A 17 8.068 -2.105 -1.098 1.00 0.72 C ATOM 251 C ASP A 17 7.037 -3.232 -1.174 1.00 0.64 C ATOM 252 O ASP A 17 6.875 -3.868 -2.198 1.00 0.68 O ATOM 253 CB ASP A 17 9.218 -2.529 -0.182 1.00 0.88 C ATOM 254 CG ASP A 17 10.453 -1.678 -0.483 1.00 1.65 C ATOM 255 OD1 ASP A 17 10.572 -0.613 0.101 1.00 2.72 O ATOM 256 OD2 ASP A 17 11.260 -2.105 -1.292 1.00 2.41 O ATOM 0 H ASP A 17 7.691 -0.638 0.405 1.00 0.65 H new ATOM 0 HA ASP A 17 8.453 -1.899 -2.097 1.00 0.72 H new ATOM 0 HB2 ASP A 17 8.928 -2.410 0.862 1.00 0.88 H new ATOM 0 HB3 ASP A 17 9.446 -3.584 -0.332 1.00 0.88 H new ATOM 261 N MET A 18 6.342 -3.482 -0.094 1.00 0.63 N ATOM 262 CA MET A 18 5.320 -4.569 -0.089 1.00 0.63 C ATOM 263 C MET A 18 4.130 -4.185 -0.979 1.00 0.58 C ATOM 264 O MET A 18 3.355 -5.036 -1.383 1.00 0.60 O ATOM 265 CB MET A 18 4.831 -4.797 1.342 1.00 0.76 C ATOM 266 CG MET A 18 5.980 -5.338 2.195 1.00 1.60 C ATOM 267 SD MET A 18 6.143 -7.120 1.926 1.00 2.10 S ATOM 268 CE MET A 18 7.941 -7.214 2.112 1.00 3.20 C ATOM 0 H MET A 18 6.440 -2.978 0.787 1.00 0.63 H new ATOM 0 HA MET A 18 5.771 -5.482 -0.477 1.00 0.63 H new ATOM 0 HB2 MET A 18 4.460 -3.863 1.764 1.00 0.76 H new ATOM 0 HB3 MET A 18 3.999 -5.501 1.345 1.00 0.76 H new ATOM 0 HG2 MET A 18 6.910 -4.833 1.934 1.00 1.60 H new ATOM 0 HG3 MET A 18 5.792 -5.134 3.249 1.00 1.60 H new ATOM 0 HE1 MET A 18 8.267 -8.246 1.982 1.00 3.20 H new ATOM 0 HE2 MET A 18 8.418 -6.586 1.360 1.00 3.20 H new ATOM 0 HE3 MET A 18 8.223 -6.867 3.106 1.00 3.20 H new ATOM 278 N LEU A 19 3.986 -2.921 -1.311 1.00 0.57 N ATOM 279 CA LEU A 19 2.857 -2.507 -2.190 1.00 0.57 C ATOM 280 C LEU A 19 3.258 -2.848 -3.619 1.00 0.49 C ATOM 281 O LEU A 19 2.481 -3.360 -4.404 1.00 0.49 O ATOM 282 CB LEU A 19 2.606 -0.997 -2.060 1.00 0.68 C ATOM 283 CG LEU A 19 1.269 -0.761 -1.351 1.00 0.68 C ATOM 284 CD1 LEU A 19 1.470 -0.825 0.162 1.00 1.79 C ATOM 285 CD2 LEU A 19 0.724 0.614 -1.736 1.00 2.01 C ATOM 0 H LEU A 19 4.602 -2.166 -1.010 1.00 0.57 H new ATOM 0 HA LEU A 19 1.939 -3.022 -1.908 1.00 0.57 H new ATOM 0 HB2 LEU A 19 3.415 -0.530 -1.498 1.00 0.68 H new ATOM 0 HB3 LEU A 19 2.594 -0.533 -3.046 1.00 0.68 H new ATOM 0 HG LEU A 19 0.560 -1.532 -1.653 1.00 0.68 H new ATOM 0 HD11 LEU A 19 0.517 -0.657 0.663 1.00 1.79 H new ATOM 0 HD12 LEU A 19 1.856 -1.807 0.437 1.00 1.79 H new ATOM 0 HD13 LEU A 19 2.181 -0.057 0.467 1.00 1.79 H new ATOM 0 HD21 LEU A 19 -0.228 0.782 -1.232 1.00 2.01 H new ATOM 0 HD22 LEU A 19 1.435 1.384 -1.436 1.00 2.01 H new ATOM 0 HD23 LEU A 19 0.575 0.657 -2.815 1.00 2.01 H new ATOM 297 N VAL A 20 4.493 -2.579 -3.938 1.00 0.51 N ATOM 298 CA VAL A 20 5.017 -2.887 -5.290 1.00 0.56 C ATOM 299 C VAL A 20 5.162 -4.409 -5.440 1.00 0.55 C ATOM 300 O VAL A 20 5.192 -4.925 -6.539 1.00 0.64 O ATOM 301 CB VAL A 20 6.378 -2.201 -5.451 1.00 0.67 C ATOM 302 CG1 VAL A 20 6.967 -2.512 -6.825 1.00 0.80 C ATOM 303 CG2 VAL A 20 6.196 -0.687 -5.314 1.00 0.73 C ATOM 0 H VAL A 20 5.170 -2.152 -3.306 1.00 0.51 H new ATOM 0 HA VAL A 20 4.335 -2.524 -6.059 1.00 0.56 H new ATOM 0 HB VAL A 20 7.056 -2.569 -4.681 1.00 0.67 H new ATOM 0 HG11 VAL A 20 7.934 -2.019 -6.927 1.00 0.80 H new ATOM 0 HG12 VAL A 20 7.096 -3.589 -6.930 1.00 0.80 H new ATOM 0 HG13 VAL A 20 6.292 -2.150 -7.601 1.00 0.80 H new ATOM 0 HG21 VAL A 20 7.161 -0.193 -5.428 1.00 0.73 H new ATOM 0 HG22 VAL A 20 5.513 -0.331 -6.086 1.00 0.73 H new ATOM 0 HG23 VAL A 20 5.784 -0.457 -4.331 1.00 0.73 H new ATOM 313 N GLU A 21 5.247 -5.131 -4.343 1.00 0.53 N ATOM 314 CA GLU A 21 5.380 -6.614 -4.425 1.00 0.61 C ATOM 315 C GLU A 21 4.068 -7.203 -4.948 1.00 0.60 C ATOM 316 O GLU A 21 4.059 -8.031 -5.847 1.00 0.65 O ATOM 317 CB GLU A 21 5.675 -7.179 -3.033 1.00 0.71 C ATOM 318 CG GLU A 21 7.188 -7.288 -2.836 1.00 1.45 C ATOM 319 CD GLU A 21 7.654 -8.689 -3.235 1.00 1.72 C ATOM 320 OE1 GLU A 21 7.150 -9.644 -2.668 1.00 2.40 O ATOM 321 OE2 GLU A 21 8.508 -8.784 -4.101 1.00 2.88 O ATOM 0 H GLU A 21 5.229 -4.751 -3.397 1.00 0.53 H new ATOM 0 HA GLU A 21 6.196 -6.874 -5.099 1.00 0.61 H new ATOM 0 HB2 GLU A 21 5.244 -6.533 -2.268 1.00 0.71 H new ATOM 0 HB3 GLU A 21 5.212 -8.159 -2.921 1.00 0.71 H new ATOM 0 HG2 GLU A 21 7.699 -6.538 -3.439 1.00 1.45 H new ATOM 0 HG3 GLU A 21 7.445 -7.090 -1.795 1.00 1.45 H new ATOM 328 N LEU A 22 2.953 -6.776 -4.399 1.00 0.62 N ATOM 329 CA LEU A 22 1.641 -7.303 -4.877 1.00 0.69 C ATOM 330 C LEU A 22 1.472 -6.952 -6.354 1.00 0.62 C ATOM 331 O LEU A 22 0.909 -7.708 -7.120 1.00 0.67 O ATOM 332 CB LEU A 22 0.492 -6.689 -4.075 1.00 0.91 C ATOM 333 CG LEU A 22 -0.664 -7.694 -3.992 1.00 0.96 C ATOM 334 CD1 LEU A 22 -1.795 -7.100 -3.160 1.00 1.76 C ATOM 335 CD2 LEU A 22 -1.190 -8.001 -5.397 1.00 1.64 C ATOM 0 H LEU A 22 2.899 -6.090 -3.646 1.00 0.62 H new ATOM 0 HA LEU A 22 1.622 -8.384 -4.742 1.00 0.69 H new ATOM 0 HB2 LEU A 22 0.833 -6.426 -3.074 1.00 0.91 H new ATOM 0 HB3 LEU A 22 0.154 -5.768 -4.549 1.00 0.91 H new ATOM 0 HG LEU A 22 -0.303 -8.612 -3.529 1.00 0.96 H new ATOM 0 HD11 LEU A 22 -2.617 -7.814 -3.101 1.00 1.76 H new ATOM 0 HD12 LEU A 22 -1.432 -6.881 -2.156 1.00 1.76 H new ATOM 0 HD13 LEU A 22 -2.146 -6.180 -3.628 1.00 1.76 H new ATOM 0 HD21 LEU A 22 -2.011 -8.715 -5.330 1.00 1.64 H new ATOM 0 HD22 LEU A 22 -1.546 -7.081 -5.861 1.00 1.64 H new ATOM 0 HD23 LEU A 22 -0.388 -8.425 -6.001 1.00 1.64 H new ATOM 347 N ALA A 23 1.978 -5.817 -6.761 1.00 0.60 N ATOM 348 CA ALA A 23 1.874 -5.424 -8.195 1.00 0.66 C ATOM 349 C ALA A 23 2.798 -6.329 -9.017 1.00 0.75 C ATOM 350 O ALA A 23 2.543 -6.610 -10.173 1.00 0.87 O ATOM 351 CB ALA A 23 2.302 -3.965 -8.361 1.00 0.80 C ATOM 0 H ALA A 23 2.458 -5.146 -6.161 1.00 0.60 H new ATOM 0 HA ALA A 23 0.845 -5.532 -8.538 1.00 0.66 H new ATOM 0 HB1 ALA A 23 2.225 -3.680 -9.410 1.00 0.80 H new ATOM 0 HB2 ALA A 23 1.653 -3.325 -7.763 1.00 0.80 H new ATOM 0 HB3 ALA A 23 3.333 -3.848 -8.028 1.00 0.80 H new ATOM 357 N ASN A 24 3.868 -6.793 -8.418 1.00 0.77 N ATOM 358 CA ASN A 24 4.820 -7.687 -9.136 1.00 0.97 C ATOM 359 C ASN A 24 4.305 -9.137 -9.134 1.00 1.05 C ATOM 360 O ASN A 24 4.926 -10.008 -9.709 1.00 1.29 O ATOM 361 CB ASN A 24 6.183 -7.635 -8.443 1.00 0.99 C ATOM 362 CG ASN A 24 7.254 -8.196 -9.380 1.00 1.86 C ATOM 363 OD1 ASN A 24 7.796 -9.255 -9.136 1.00 3.30 O ATOM 364 ND2 ASN A 24 7.585 -7.525 -10.448 1.00 2.49 N ATOM 0 H ASN A 24 4.122 -6.586 -7.452 1.00 0.77 H new ATOM 0 HA ASN A 24 4.911 -7.347 -10.168 1.00 0.97 H new ATOM 0 HB2 ASN A 24 6.425 -6.608 -8.170 1.00 0.99 H new ATOM 0 HB3 ASN A 24 6.155 -8.212 -7.519 1.00 0.99 H new ATOM 0 HD21 ASN A 24 8.299 -7.890 -11.078 1.00 2.49 H new ATOM 0 HD22 ASN A 24 7.130 -6.636 -10.653 1.00 2.49 H new ATOM 371 N PHE A 25 3.176 -9.403 -8.489 1.00 0.96 N ATOM 372 CA PHE A 25 2.597 -10.799 -8.440 1.00 1.16 C ATOM 373 C PHE A 25 2.718 -11.491 -9.814 1.00 1.41 C ATOM 374 O PHE A 25 3.014 -12.667 -9.902 1.00 1.73 O ATOM 375 CB PHE A 25 1.113 -10.699 -8.041 1.00 1.12 C ATOM 376 CG PHE A 25 0.912 -11.203 -6.629 1.00 1.20 C ATOM 377 CD1 PHE A 25 1.713 -10.720 -5.588 1.00 2.17 C ATOM 378 CD2 PHE A 25 -0.085 -12.148 -6.364 1.00 2.07 C ATOM 379 CE1 PHE A 25 1.518 -11.185 -4.282 1.00 2.38 C ATOM 380 CE2 PHE A 25 -0.280 -12.613 -5.059 1.00 2.10 C ATOM 381 CZ PHE A 25 0.520 -12.131 -4.017 1.00 1.59 C ATOM 0 H PHE A 25 2.628 -8.703 -7.990 1.00 0.96 H new ATOM 0 HA PHE A 25 3.149 -11.392 -7.711 1.00 1.16 H new ATOM 0 HB2 PHE A 25 0.779 -9.664 -8.116 1.00 1.12 H new ATOM 0 HB3 PHE A 25 0.504 -11.282 -8.732 1.00 1.12 H new ATOM 0 HD1 PHE A 25 2.481 -9.989 -5.792 1.00 2.17 H new ATOM 0 HD2 PHE A 25 -0.704 -12.519 -7.167 1.00 2.07 H new ATOM 0 HE1 PHE A 25 2.137 -10.814 -3.479 1.00 2.38 H new ATOM 0 HE2 PHE A 25 -1.048 -13.344 -4.856 1.00 2.10 H new ATOM 0 HZ PHE A 25 0.368 -12.488 -3.009 1.00 1.59 H new ATOM 391 N GLU A 26 2.518 -10.753 -10.878 1.00 1.39 N ATOM 392 CA GLU A 26 2.647 -11.332 -12.256 1.00 1.69 C ATOM 393 C GLU A 26 1.832 -12.625 -12.396 1.00 1.86 C ATOM 394 O GLU A 26 2.135 -13.469 -13.218 1.00 2.25 O ATOM 395 CB GLU A 26 4.120 -11.637 -12.537 1.00 1.99 C ATOM 396 CG GLU A 26 4.373 -11.594 -14.045 1.00 2.71 C ATOM 397 CD GLU A 26 4.341 -10.143 -14.527 1.00 2.82 C ATOM 398 OE1 GLU A 26 5.137 -9.359 -14.037 1.00 2.98 O ATOM 399 OE2 GLU A 26 3.521 -9.839 -15.377 1.00 4.01 O ATOM 0 H GLU A 26 2.268 -9.764 -10.853 1.00 1.39 H new ATOM 0 HA GLU A 26 2.263 -10.604 -12.971 1.00 1.69 H new ATOM 0 HB2 GLU A 26 4.756 -10.911 -12.030 1.00 1.99 H new ATOM 0 HB3 GLU A 26 4.381 -12.619 -12.142 1.00 1.99 H new ATOM 0 HG2 GLU A 26 5.339 -12.044 -14.275 1.00 2.71 H new ATOM 0 HG3 GLU A 26 3.616 -12.179 -14.568 1.00 2.71 H new ATOM 406 N LYS A 27 0.801 -12.782 -11.608 1.00 1.77 N ATOM 407 CA LYS A 27 -0.037 -14.016 -11.701 1.00 2.04 C ATOM 408 C LYS A 27 -1.451 -13.696 -11.213 1.00 1.97 C ATOM 409 O LYS A 27 -2.355 -13.489 -12.001 1.00 1.98 O ATOM 410 CB LYS A 27 0.580 -15.120 -10.835 1.00 2.42 C ATOM 411 CG LYS A 27 1.503 -15.987 -11.693 1.00 2.35 C ATOM 412 CD LYS A 27 1.784 -17.305 -10.969 1.00 3.22 C ATOM 413 CE LYS A 27 0.675 -18.310 -11.286 1.00 4.04 C ATOM 414 NZ LYS A 27 0.666 -19.383 -10.251 1.00 5.20 N ATOM 0 H LYS A 27 0.502 -12.109 -10.903 1.00 1.77 H new ATOM 0 HA LYS A 27 -0.079 -14.360 -12.735 1.00 2.04 H new ATOM 0 HB2 LYS A 27 1.140 -14.679 -10.011 1.00 2.42 H new ATOM 0 HB3 LYS A 27 -0.206 -15.733 -10.394 1.00 2.42 H new ATOM 0 HG2 LYS A 27 1.040 -16.183 -12.660 1.00 2.35 H new ATOM 0 HG3 LYS A 27 2.437 -15.460 -11.887 1.00 2.35 H new ATOM 0 HD2 LYS A 27 2.750 -17.704 -11.280 1.00 3.22 H new ATOM 0 HD3 LYS A 27 1.840 -17.136 -9.894 1.00 3.22 H new ATOM 0 HE2 LYS A 27 -0.291 -17.806 -11.311 1.00 4.04 H new ATOM 0 HE3 LYS A 27 0.834 -18.744 -12.273 1.00 4.04 H new ATOM 0 HZ1 LYS A 27 -0.088 -20.066 -10.466 1.00 5.20 H new ATOM 0 HZ2 LYS A 27 1.585 -19.870 -10.248 1.00 5.20 H new ATOM 0 HZ3 LYS A 27 0.495 -18.962 -9.316 1.00 5.20 H new ATOM 428 N ASN A 28 -1.643 -13.639 -9.921 1.00 2.04 N ATOM 429 CA ASN A 28 -2.989 -13.315 -9.371 1.00 2.16 C ATOM 430 C ASN A 28 -3.285 -11.829 -9.605 1.00 1.87 C ATOM 431 O ASN A 28 -4.427 -11.418 -9.683 1.00 2.11 O ATOM 432 CB ASN A 28 -3.003 -13.609 -7.868 1.00 2.38 C ATOM 433 CG ASN A 28 -4.369 -14.167 -7.467 1.00 3.03 C ATOM 434 OD1 ASN A 28 -4.687 -15.301 -7.767 1.00 3.39 O ATOM 435 ND2 ASN A 28 -5.197 -13.414 -6.795 1.00 4.09 N ATOM 0 H ASN A 28 -0.920 -13.804 -9.221 1.00 2.04 H new ATOM 0 HA ASN A 28 -3.747 -13.920 -9.868 1.00 2.16 H new ATOM 0 HB2 ASN A 28 -2.219 -14.325 -7.620 1.00 2.38 H new ATOM 0 HB3 ASN A 28 -2.792 -12.699 -7.307 1.00 2.38 H new ATOM 0 HD21 ASN A 28 -6.110 -13.777 -6.522 1.00 4.09 H new ATOM 0 HD22 ASN A 28 -4.931 -12.462 -6.543 1.00 4.09 H new ATOM 442 N VAL A 29 -2.257 -11.024 -9.709 1.00 1.61 N ATOM 443 CA VAL A 29 -2.450 -9.562 -9.928 1.00 1.49 C ATOM 444 C VAL A 29 -1.530 -9.104 -11.060 1.00 1.82 C ATOM 445 O VAL A 29 -0.626 -8.307 -10.866 1.00 2.80 O ATOM 446 CB VAL A 29 -2.068 -8.827 -8.652 1.00 1.44 C ATOM 447 CG1 VAL A 29 -2.369 -7.336 -8.805 1.00 1.44 C ATOM 448 CG2 VAL A 29 -2.847 -9.399 -7.459 1.00 1.60 C ATOM 0 H VAL A 29 -1.284 -11.323 -9.651 1.00 1.61 H new ATOM 0 HA VAL A 29 -3.488 -9.353 -10.187 1.00 1.49 H new ATOM 0 HB VAL A 29 -1.001 -8.961 -8.471 1.00 1.44 H new ATOM 0 HG11 VAL A 29 -2.094 -6.813 -7.889 1.00 1.44 H new ATOM 0 HG12 VAL A 29 -1.795 -6.933 -9.639 1.00 1.44 H new ATOM 0 HG13 VAL A 29 -3.433 -7.197 -8.996 1.00 1.44 H new ATOM 0 HG21 VAL A 29 -2.566 -8.865 -6.551 1.00 1.60 H new ATOM 0 HG22 VAL A 29 -3.917 -9.281 -7.633 1.00 1.60 H new ATOM 0 HG23 VAL A 29 -2.613 -10.457 -7.345 1.00 1.60 H new ATOM 496 N ILE A 33 -5.776 -5.976 -14.333 1.00 1.80 N ATOM 497 CA ILE A 33 -6.577 -6.868 -13.451 1.00 1.34 C ATOM 498 C ILE A 33 -7.795 -6.127 -12.878 1.00 1.64 C ATOM 499 O ILE A 33 -8.653 -6.742 -12.281 1.00 3.33 O ATOM 500 CB ILE A 33 -5.711 -7.383 -12.292 1.00 2.17 C ATOM 501 CG1 ILE A 33 -4.269 -7.660 -12.762 1.00 2.38 C ATOM 502 CG2 ILE A 33 -6.314 -8.673 -11.754 1.00 3.36 C ATOM 503 CD1 ILE A 33 -4.262 -8.687 -13.901 1.00 2.25 C ATOM 0 HA ILE A 33 -6.925 -7.707 -14.053 1.00 1.34 H new ATOM 0 HB ILE A 33 -5.684 -6.620 -11.514 1.00 2.17 H new ATOM 0 HG12 ILE A 33 -3.806 -6.732 -13.098 1.00 2.38 H new ATOM 0 HG13 ILE A 33 -3.673 -8.030 -11.928 1.00 2.38 H new ATOM 0 HG21 ILE A 33 -5.704 -9.044 -10.931 1.00 3.36 H new ATOM 0 HG22 ILE A 33 -7.326 -8.481 -11.398 1.00 3.36 H new ATOM 0 HG23 ILE A 33 -6.345 -9.419 -12.548 1.00 3.36 H new ATOM 0 HD11 ILE A 33 -3.236 -8.870 -14.220 1.00 2.25 H new ATOM 0 HD12 ILE A 33 -4.705 -9.620 -13.553 1.00 2.25 H new ATOM 0 HD13 ILE A 33 -4.840 -8.302 -14.741 1.00 2.25 H new ATOM 515 N HIS A 34 -7.858 -4.817 -13.038 1.00 1.67 N ATOM 516 CA HIS A 34 -8.994 -3.989 -12.490 1.00 1.95 C ATOM 517 C HIS A 34 -8.651 -3.606 -11.038 1.00 1.70 C ATOM 518 O HIS A 34 -8.625 -2.441 -10.685 1.00 2.07 O ATOM 519 CB HIS A 34 -10.370 -4.720 -12.632 1.00 2.51 C ATOM 520 CG HIS A 34 -10.834 -5.386 -11.348 1.00 2.50 C ATOM 521 ND1 HIS A 34 -11.004 -6.758 -11.246 1.00 2.86 N ATOM 522 CD2 HIS A 34 -11.184 -4.874 -10.121 1.00 3.67 C ATOM 523 CE1 HIS A 34 -11.437 -7.022 -9.999 1.00 3.51 C ATOM 524 NE2 HIS A 34 -11.564 -5.909 -9.272 1.00 4.22 N ATOM 0 H HIS A 34 -7.152 -4.276 -13.537 1.00 1.67 H new ATOM 0 HA HIS A 34 -9.109 -3.075 -13.072 1.00 1.95 H new ATOM 0 HB2 HIS A 34 -11.124 -4.001 -12.953 1.00 2.51 H new ATOM 0 HB3 HIS A 34 -10.294 -5.473 -13.416 1.00 2.51 H new ATOM 0 HD1 HIS A 34 -10.832 -7.443 -11.982 1.00 2.86 H new ATOM 0 HD2 HIS A 34 -11.167 -3.827 -9.856 1.00 3.67 H new ATOM 0 HE1 HIS A 34 -11.655 -8.014 -9.631 1.00 3.51 H new ATOM 532 N LYS A 35 -8.353 -4.577 -10.213 1.00 1.38 N ATOM 533 CA LYS A 35 -7.970 -4.287 -8.802 1.00 1.27 C ATOM 534 C LYS A 35 -6.433 -4.211 -8.698 1.00 0.97 C ATOM 535 O LYS A 35 -5.896 -3.821 -7.681 1.00 1.02 O ATOM 536 CB LYS A 35 -8.487 -5.406 -7.895 1.00 1.53 C ATOM 537 CG LYS A 35 -8.891 -4.823 -6.539 1.00 2.37 C ATOM 538 CD LYS A 35 -9.233 -5.962 -5.575 1.00 2.35 C ATOM 539 CE LYS A 35 -10.504 -6.668 -6.049 1.00 3.06 C ATOM 540 NZ LYS A 35 -10.858 -7.750 -5.088 1.00 3.32 N ATOM 0 H LYS A 35 -8.359 -5.566 -10.461 1.00 1.38 H new ATOM 0 HA LYS A 35 -8.405 -3.337 -8.491 1.00 1.27 H new ATOM 0 HB2 LYS A 35 -9.341 -5.899 -8.359 1.00 1.53 H new ATOM 0 HB3 LYS A 35 -7.716 -6.165 -7.761 1.00 1.53 H new ATOM 0 HG2 LYS A 35 -8.078 -4.221 -6.133 1.00 2.37 H new ATOM 0 HG3 LYS A 35 -9.750 -4.162 -6.657 1.00 2.37 H new ATOM 0 HD2 LYS A 35 -8.407 -6.672 -5.526 1.00 2.35 H new ATOM 0 HD3 LYS A 35 -9.376 -5.570 -4.568 1.00 2.35 H new ATOM 0 HE2 LYS A 35 -11.323 -5.953 -6.126 1.00 3.06 H new ATOM 0 HE3 LYS A 35 -10.351 -7.086 -7.044 1.00 3.06 H new ATOM 0 HZ1 LYS A 35 -11.722 -8.231 -5.410 1.00 3.32 H new ATOM 0 HZ2 LYS A 35 -10.079 -8.437 -5.036 1.00 3.32 H new ATOM 0 HZ3 LYS A 35 -11.020 -7.339 -4.147 1.00 3.32 H new ATOM 554 N TYR A 36 -5.727 -4.588 -9.745 1.00 0.81 N ATOM 555 CA TYR A 36 -4.237 -4.544 -9.722 1.00 0.74 C ATOM 556 C TYR A 36 -3.760 -3.076 -9.635 1.00 0.64 C ATOM 557 O TYR A 36 -2.633 -2.815 -9.256 1.00 0.78 O ATOM 558 CB TYR A 36 -3.721 -5.259 -11.002 1.00 0.92 C ATOM 559 CG TYR A 36 -2.366 -4.737 -11.453 1.00 0.92 C ATOM 560 CD1 TYR A 36 -1.269 -4.780 -10.584 1.00 2.00 C ATOM 561 CD2 TYR A 36 -2.217 -4.208 -12.740 1.00 1.80 C ATOM 562 CE1 TYR A 36 -0.023 -4.297 -11.004 1.00 2.06 C ATOM 563 CE2 TYR A 36 -0.972 -3.724 -13.160 1.00 1.90 C ATOM 564 CZ TYR A 36 0.125 -3.769 -12.291 1.00 1.20 C ATOM 565 OH TYR A 36 1.352 -3.292 -12.705 1.00 1.41 O ATOM 0 H TYR A 36 -6.130 -4.926 -10.619 1.00 0.81 H new ATOM 0 HA TYR A 36 -3.836 -5.058 -8.848 1.00 0.74 H new ATOM 0 HB2 TYR A 36 -3.650 -6.330 -10.813 1.00 0.92 H new ATOM 0 HB3 TYR A 36 -4.445 -5.125 -11.806 1.00 0.92 H new ATOM 0 HD1 TYR A 36 -1.384 -5.186 -9.590 1.00 2.00 H new ATOM 0 HD2 TYR A 36 -3.063 -4.173 -13.410 1.00 1.80 H new ATOM 0 HE1 TYR A 36 0.823 -4.332 -10.334 1.00 2.06 H new ATOM 0 HE2 TYR A 36 -0.858 -3.316 -14.154 1.00 1.90 H new ATOM 0 HH TYR A 36 1.281 -2.962 -13.625 1.00 1.41 H new ATOM 575 N ASN A 37 -4.598 -2.124 -9.973 1.00 0.59 N ATOM 576 CA ASN A 37 -4.174 -0.691 -9.900 1.00 0.63 C ATOM 577 C ASN A 37 -4.439 -0.119 -8.495 1.00 0.53 C ATOM 578 O ASN A 37 -4.382 1.080 -8.291 1.00 0.68 O ATOM 579 CB ASN A 37 -4.954 0.125 -10.934 1.00 0.85 C ATOM 580 CG ASN A 37 -6.457 -0.091 -10.732 1.00 2.04 C ATOM 581 OD1 ASN A 37 -6.942 -0.063 -9.619 1.00 3.53 O ATOM 582 ND2 ASN A 37 -7.217 -0.305 -11.771 1.00 2.89 N ATOM 0 H ASN A 37 -5.554 -2.278 -10.295 1.00 0.59 H new ATOM 0 HA ASN A 37 -3.106 -0.632 -10.108 1.00 0.63 H new ATOM 0 HB2 ASN A 37 -4.712 1.183 -10.835 1.00 0.85 H new ATOM 0 HB3 ASN A 37 -4.665 -0.175 -11.941 1.00 0.85 H new ATOM 0 HD21 ASN A 37 -8.219 -0.449 -11.649 1.00 2.89 H new ATOM 0 HD22 ASN A 37 -6.809 -0.328 -12.705 1.00 2.89 H new ATOM 589 N ALA A 38 -4.726 -0.960 -7.529 1.00 0.61 N ATOM 590 CA ALA A 38 -4.994 -0.467 -6.148 1.00 0.61 C ATOM 591 C ALA A 38 -3.679 -0.364 -5.376 1.00 0.52 C ATOM 592 O ALA A 38 -3.451 0.575 -4.636 1.00 0.57 O ATOM 593 CB ALA A 38 -5.922 -1.460 -5.436 1.00 0.71 C ATOM 0 H ALA A 38 -4.785 -1.972 -7.643 1.00 0.61 H new ATOM 0 HA ALA A 38 -5.464 0.515 -6.194 1.00 0.61 H new ATOM 0 HB1 ALA A 38 -6.124 -1.108 -4.424 1.00 0.71 H new ATOM 0 HB2 ALA A 38 -6.859 -1.541 -5.986 1.00 0.71 H new ATOM 0 HB3 ALA A 38 -5.443 -2.438 -5.391 1.00 0.71 H new ATOM 599 N TYR A 39 -2.818 -1.329 -5.542 1.00 0.55 N ATOM 600 CA TYR A 39 -1.508 -1.313 -4.814 1.00 0.60 C ATOM 601 C TYR A 39 -0.548 -0.360 -5.526 1.00 0.62 C ATOM 602 O TYR A 39 0.352 0.189 -4.921 1.00 0.65 O ATOM 603 CB TYR A 39 -0.881 -2.723 -4.770 1.00 0.72 C ATOM 604 CG TYR A 39 -1.957 -3.787 -4.760 1.00 0.75 C ATOM 605 CD1 TYR A 39 -2.889 -3.829 -3.718 1.00 1.88 C ATOM 606 CD2 TYR A 39 -2.034 -4.711 -5.806 1.00 1.41 C ATOM 607 CE1 TYR A 39 -3.897 -4.797 -3.722 1.00 1.92 C ATOM 608 CE2 TYR A 39 -3.040 -5.681 -5.810 1.00 1.42 C ATOM 609 CZ TYR A 39 -3.974 -5.724 -4.768 1.00 0.84 C ATOM 610 OH TYR A 39 -4.970 -6.679 -4.773 1.00 0.91 O ATOM 0 H TYR A 39 -2.962 -2.134 -6.152 1.00 0.55 H new ATOM 0 HA TYR A 39 -1.685 -0.980 -3.791 1.00 0.60 H new ATOM 0 HB2 TYR A 39 -0.231 -2.864 -5.633 1.00 0.72 H new ATOM 0 HB3 TYR A 39 -0.257 -2.821 -3.882 1.00 0.72 H new ATOM 0 HD1 TYR A 39 -2.830 -3.114 -2.911 1.00 1.88 H new ATOM 0 HD2 TYR A 39 -1.316 -4.675 -6.612 1.00 1.41 H new ATOM 0 HE1 TYR A 39 -4.617 -4.830 -2.918 1.00 1.92 H new ATOM 0 HE2 TYR A 39 -3.097 -6.397 -6.616 1.00 1.42 H new ATOM 0 HH TYR A 39 -4.880 -7.242 -5.570 1.00 0.91 H new ATOM 620 N ARG A 40 -0.735 -0.161 -6.806 1.00 0.66 N ATOM 621 CA ARG A 40 0.160 0.757 -7.561 1.00 0.73 C ATOM 622 C ARG A 40 -0.207 2.206 -7.229 1.00 0.58 C ATOM 623 O ARG A 40 0.655 3.042 -7.030 1.00 0.59 O ATOM 624 CB ARG A 40 -0.013 0.508 -9.061 1.00 0.93 C ATOM 625 CG ARG A 40 0.974 1.379 -9.854 1.00 1.02 C ATOM 626 CD ARG A 40 2.084 0.503 -10.443 1.00 1.22 C ATOM 627 NE ARG A 40 2.844 -0.161 -9.341 1.00 3.02 N ATOM 628 CZ ARG A 40 3.631 -1.193 -9.575 1.00 4.31 C ATOM 629 NH1 ARG A 40 3.778 -1.686 -10.783 1.00 4.34 N ATOM 630 NH2 ARG A 40 4.278 -1.736 -8.582 1.00 6.22 N ATOM 0 H ARG A 40 -1.472 -0.598 -7.359 1.00 0.66 H new ATOM 0 HA ARG A 40 1.198 0.576 -7.283 1.00 0.73 H new ATOM 0 HB2 ARG A 40 0.157 -0.545 -9.285 1.00 0.93 H new ATOM 0 HB3 ARG A 40 -1.036 0.737 -9.361 1.00 0.93 H new ATOM 0 HG2 ARG A 40 0.450 1.903 -10.653 1.00 1.02 H new ATOM 0 HG3 ARG A 40 1.405 2.140 -9.203 1.00 1.02 H new ATOM 0 HD2 ARG A 40 1.654 -0.249 -11.105 1.00 1.22 H new ATOM 0 HD3 ARG A 40 2.758 1.111 -11.047 1.00 1.22 H new ATOM 0 HE ARG A 40 2.752 0.191 -8.388 1.00 3.02 H new ATOM 0 HH11 ARG A 40 3.277 -1.270 -11.568 1.00 4.34 H new ATOM 0 HH12 ARG A 40 4.393 -2.485 -10.936 1.00 4.34 H new ATOM 0 HH21 ARG A 40 4.172 -1.362 -7.639 1.00 6.22 H new ATOM 0 HH22 ARG A 40 4.890 -2.535 -8.748 1.00 6.22 H new ATOM 644 N LYS A 41 -1.481 2.505 -7.164 1.00 0.54 N ATOM 645 CA LYS A 41 -1.911 3.898 -6.839 1.00 0.56 C ATOM 646 C LYS A 41 -1.544 4.218 -5.387 1.00 0.50 C ATOM 647 O LYS A 41 -0.983 5.260 -5.095 1.00 0.59 O ATOM 648 CB LYS A 41 -3.425 4.022 -7.023 1.00 0.68 C ATOM 649 CG LYS A 41 -3.797 5.494 -7.218 1.00 1.28 C ATOM 650 CD LYS A 41 -4.154 6.113 -5.865 1.00 2.77 C ATOM 651 CE LYS A 41 -3.834 7.609 -5.889 1.00 4.10 C ATOM 652 NZ LYS A 41 -4.567 8.255 -7.013 1.00 4.04 N ATOM 0 H LYS A 41 -2.241 1.844 -7.322 1.00 0.54 H new ATOM 0 HA LYS A 41 -1.407 4.599 -7.505 1.00 0.56 H new ATOM 0 HB2 LYS A 41 -3.746 3.437 -7.885 1.00 0.68 H new ATOM 0 HB3 LYS A 41 -3.942 3.617 -6.153 1.00 0.68 H new ATOM 0 HG2 LYS A 41 -2.964 6.034 -7.669 1.00 1.28 H new ATOM 0 HG3 LYS A 41 -4.641 5.579 -7.903 1.00 1.28 H new ATOM 0 HD2 LYS A 41 -5.212 5.960 -5.651 1.00 2.77 H new ATOM 0 HD3 LYS A 41 -3.593 5.623 -5.069 1.00 2.77 H new ATOM 0 HE2 LYS A 41 -4.120 8.068 -4.943 1.00 4.10 H new ATOM 0 HE3 LYS A 41 -2.761 7.761 -6.006 1.00 4.10 H new ATOM 0 HZ1 LYS A 41 -4.545 9.288 -6.893 1.00 4.04 H new ATOM 0 HZ2 LYS A 41 -4.114 8.001 -7.914 1.00 4.04 H new ATOM 0 HZ3 LYS A 41 -5.554 7.928 -7.017 1.00 4.04 H new ATOM 666 N ALA A 42 -1.857 3.330 -4.475 1.00 0.50 N ATOM 667 CA ALA A 42 -1.528 3.581 -3.040 1.00 0.63 C ATOM 668 C ALA A 42 -0.014 3.682 -2.877 1.00 0.63 C ATOM 669 O ALA A 42 0.476 4.435 -2.063 1.00 0.79 O ATOM 670 CB ALA A 42 -2.052 2.432 -2.173 1.00 0.76 C ATOM 0 H ALA A 42 -2.325 2.444 -4.663 1.00 0.50 H new ATOM 0 HA ALA A 42 -1.998 4.513 -2.725 1.00 0.63 H new ATOM 0 HB1 ALA A 42 -1.807 2.624 -1.128 1.00 0.76 H new ATOM 0 HB2 ALA A 42 -3.134 2.356 -2.284 1.00 0.76 H new ATOM 0 HB3 ALA A 42 -1.588 1.497 -2.489 1.00 0.76 H new ATOM 676 N ALA A 43 0.725 2.929 -3.650 1.00 0.58 N ATOM 677 CA ALA A 43 2.213 2.972 -3.553 1.00 0.62 C ATOM 678 C ALA A 43 2.704 4.369 -3.936 1.00 0.61 C ATOM 679 O ALA A 43 3.718 4.831 -3.449 1.00 0.64 O ATOM 680 CB ALA A 43 2.813 1.939 -4.506 1.00 0.76 C ATOM 0 H ALA A 43 0.358 2.282 -4.348 1.00 0.58 H new ATOM 0 HA ALA A 43 2.521 2.745 -2.532 1.00 0.62 H new ATOM 0 HB1 ALA A 43 3.900 1.969 -4.437 1.00 0.76 H new ATOM 0 HB2 ALA A 43 2.459 0.945 -4.234 1.00 0.76 H new ATOM 0 HB3 ALA A 43 2.508 2.166 -5.528 1.00 0.76 H new ATOM 686 N SER A 44 1.990 5.044 -4.799 1.00 0.63 N ATOM 687 CA SER A 44 2.406 6.415 -5.207 1.00 0.68 C ATOM 688 C SER A 44 2.280 7.350 -4.004 1.00 0.56 C ATOM 689 O SER A 44 3.143 8.167 -3.747 1.00 0.56 O ATOM 690 CB SER A 44 1.501 6.910 -6.337 1.00 0.83 C ATOM 691 OG SER A 44 1.350 5.879 -7.302 1.00 1.63 O ATOM 0 H SER A 44 1.135 4.702 -5.239 1.00 0.63 H new ATOM 0 HA SER A 44 3.438 6.399 -5.556 1.00 0.68 H new ATOM 0 HB2 SER A 44 0.528 7.198 -5.940 1.00 0.83 H new ATOM 0 HB3 SER A 44 1.931 7.798 -6.801 1.00 0.83 H new ATOM 0 HG SER A 44 0.612 5.291 -7.039 1.00 1.63 H new ATOM 697 N VAL A 45 1.204 7.230 -3.266 1.00 0.55 N ATOM 698 CA VAL A 45 1.005 8.106 -2.073 1.00 0.49 C ATOM 699 C VAL A 45 1.599 7.447 -0.809 1.00 0.40 C ATOM 700 O VAL A 45 1.559 8.024 0.260 1.00 0.77 O ATOM 701 CB VAL A 45 -0.501 8.360 -1.885 1.00 0.61 C ATOM 702 CG1 VAL A 45 -1.232 7.027 -1.726 1.00 0.68 C ATOM 703 CG2 VAL A 45 -0.745 9.220 -0.637 1.00 0.58 C ATOM 0 H VAL A 45 0.454 6.561 -3.440 1.00 0.55 H new ATOM 0 HA VAL A 45 1.520 9.054 -2.231 1.00 0.49 H new ATOM 0 HB VAL A 45 -0.878 8.886 -2.762 1.00 0.61 H new ATOM 0 HG11 VAL A 45 -2.298 7.210 -1.593 1.00 0.68 H new ATOM 0 HG12 VAL A 45 -1.077 6.418 -2.617 1.00 0.68 H new ATOM 0 HG13 VAL A 45 -0.843 6.500 -0.855 1.00 0.68 H new ATOM 0 HG21 VAL A 45 -1.815 9.392 -0.517 1.00 0.58 H new ATOM 0 HG22 VAL A 45 -0.359 8.703 0.242 1.00 0.58 H new ATOM 0 HG23 VAL A 45 -0.235 10.177 -0.749 1.00 0.58 H new ATOM 713 N ILE A 46 2.148 6.256 -0.916 1.00 0.42 N ATOM 714 CA ILE A 46 2.740 5.589 0.287 1.00 0.50 C ATOM 715 C ILE A 46 4.234 5.957 0.372 1.00 0.45 C ATOM 716 O ILE A 46 4.700 6.477 1.368 1.00 0.63 O ATOM 717 CB ILE A 46 2.505 4.048 0.180 1.00 0.89 C ATOM 718 CG1 ILE A 46 1.373 3.643 1.130 1.00 0.76 C ATOM 719 CG2 ILE A 46 3.753 3.226 0.546 1.00 1.93 C ATOM 720 CD1 ILE A 46 0.048 4.223 0.639 1.00 1.52 C ATOM 0 H ILE A 46 2.210 5.721 -1.782 1.00 0.42 H new ATOM 0 HA ILE A 46 2.263 5.929 1.206 1.00 0.50 H new ATOM 0 HB ILE A 46 2.255 3.837 -0.860 1.00 0.89 H new ATOM 0 HG12 ILE A 46 1.305 2.557 1.186 1.00 0.76 H new ATOM 0 HG13 ILE A 46 1.586 4.002 2.137 1.00 0.76 H new ATOM 0 HG21 ILE A 46 3.529 2.163 0.453 1.00 1.93 H new ATOM 0 HG22 ILE A 46 4.570 3.485 -0.128 1.00 1.93 H new ATOM 0 HG23 ILE A 46 4.046 3.447 1.572 1.00 1.93 H new ATOM 0 HD11 ILE A 46 -0.752 3.931 1.320 1.00 1.52 H new ATOM 0 HD12 ILE A 46 0.117 5.310 0.606 1.00 1.52 H new ATOM 0 HD13 ILE A 46 -0.168 3.843 -0.359 1.00 1.52 H new ATOM 732 N ALA A 47 4.982 5.673 -0.665 1.00 0.49 N ATOM 733 CA ALA A 47 6.444 5.982 -0.662 1.00 0.65 C ATOM 734 C ALA A 47 6.667 7.477 -0.408 1.00 0.70 C ATOM 735 O ALA A 47 7.593 7.861 0.282 1.00 0.87 O ATOM 736 CB ALA A 47 7.046 5.584 -2.007 1.00 0.84 C ATOM 0 H ALA A 47 4.639 5.237 -1.521 1.00 0.49 H new ATOM 0 HA ALA A 47 6.931 5.418 0.134 1.00 0.65 H new ATOM 0 HB1 ALA A 47 8.113 5.808 -2.009 1.00 0.84 H new ATOM 0 HB2 ALA A 47 6.899 4.516 -2.170 1.00 0.84 H new ATOM 0 HB3 ALA A 47 6.557 6.143 -2.804 1.00 0.84 H new ATOM 742 N LYS A 48 5.810 8.319 -0.931 1.00 0.65 N ATOM 743 CA LYS A 48 5.964 9.784 -0.681 1.00 0.82 C ATOM 744 C LYS A 48 5.655 10.032 0.797 1.00 0.86 C ATOM 745 O LYS A 48 6.258 10.863 1.447 1.00 1.04 O ATOM 746 CB LYS A 48 4.982 10.568 -1.556 1.00 0.87 C ATOM 747 CG LYS A 48 5.631 11.882 -2.000 1.00 1.88 C ATOM 748 CD LYS A 48 6.587 11.610 -3.164 1.00 2.04 C ATOM 749 CE LYS A 48 6.668 12.849 -4.059 1.00 2.48 C ATOM 750 NZ LYS A 48 7.910 12.787 -4.881 1.00 3.62 N ATOM 0 H LYS A 48 5.016 8.057 -1.516 1.00 0.65 H new ATOM 0 HA LYS A 48 6.975 10.111 -0.924 1.00 0.82 H new ATOM 0 HB2 LYS A 48 4.702 9.976 -2.427 1.00 0.87 H new ATOM 0 HB3 LYS A 48 4.066 10.772 -1.001 1.00 0.87 H new ATOM 0 HG2 LYS A 48 4.864 12.594 -2.304 1.00 1.88 H new ATOM 0 HG3 LYS A 48 6.173 12.332 -1.168 1.00 1.88 H new ATOM 0 HD2 LYS A 48 7.577 11.358 -2.784 1.00 2.04 H new ATOM 0 HD3 LYS A 48 6.239 10.753 -3.741 1.00 2.04 H new ATOM 0 HE2 LYS A 48 5.793 12.901 -4.706 1.00 2.48 H new ATOM 0 HE3 LYS A 48 6.667 13.752 -3.449 1.00 2.48 H new ATOM 0 HZ1 LYS A 48 7.966 13.629 -5.490 1.00 3.62 H new ATOM 0 HZ2 LYS A 48 8.740 12.757 -4.255 1.00 3.62 H new ATOM 0 HZ3 LYS A 48 7.892 11.932 -5.473 1.00 3.62 H new ATOM 764 N TYR A 49 4.733 9.274 1.332 1.00 0.77 N ATOM 765 CA TYR A 49 4.368 9.389 2.772 1.00 0.88 C ATOM 766 C TYR A 49 5.614 9.073 3.620 1.00 0.85 C ATOM 767 O TYR A 49 6.470 8.341 3.164 1.00 0.89 O ATOM 768 CB TYR A 49 3.279 8.336 3.052 1.00 1.09 C ATOM 769 CG TYR A 49 2.350 8.788 4.151 1.00 0.92 C ATOM 770 CD1 TYR A 49 1.826 10.085 4.143 1.00 1.86 C ATOM 771 CD2 TYR A 49 2.016 7.905 5.185 1.00 1.65 C ATOM 772 CE1 TYR A 49 0.973 10.500 5.167 1.00 2.14 C ATOM 773 CE2 TYR A 49 1.158 8.323 6.210 1.00 1.64 C ATOM 774 CZ TYR A 49 0.637 9.621 6.201 1.00 1.40 C ATOM 775 OH TYR A 49 -0.209 10.032 7.210 1.00 1.82 O ATOM 0 H TYR A 49 4.208 8.566 0.819 1.00 0.77 H new ATOM 0 HA TYR A 49 4.009 10.389 3.014 1.00 0.88 H new ATOM 0 HB2 TYR A 49 2.707 8.150 2.143 1.00 1.09 H new ATOM 0 HB3 TYR A 49 3.746 7.392 3.333 1.00 1.09 H new ATOM 0 HD1 TYR A 49 2.082 10.766 3.344 1.00 1.86 H new ATOM 0 HD2 TYR A 49 2.419 6.903 5.192 1.00 1.65 H new ATOM 0 HE1 TYR A 49 0.572 11.503 5.161 1.00 2.14 H new ATOM 0 HE2 TYR A 49 0.899 7.643 7.008 1.00 1.64 H new ATOM 0 HH TYR A 49 -0.482 10.959 7.050 1.00 1.82 H new ATOM 785 N PRO A 50 5.696 9.594 4.839 1.00 0.95 N ATOM 786 CA PRO A 50 6.851 9.302 5.705 1.00 1.06 C ATOM 787 C PRO A 50 6.960 7.788 5.969 1.00 1.07 C ATOM 788 O PRO A 50 7.963 7.331 6.476 1.00 1.24 O ATOM 789 CB PRO A 50 6.587 10.077 7.002 1.00 1.21 C ATOM 790 CG PRO A 50 5.318 10.935 6.782 1.00 1.23 C ATOM 791 CD PRO A 50 4.695 10.502 5.447 1.00 1.11 C ATOM 0 HA PRO A 50 7.795 9.599 5.248 1.00 1.06 H new ATOM 0 HB2 PRO A 50 6.445 9.390 7.837 1.00 1.21 H new ATOM 0 HB3 PRO A 50 7.439 10.710 7.251 1.00 1.21 H new ATOM 0 HG2 PRO A 50 4.611 10.791 7.599 1.00 1.23 H new ATOM 0 HG3 PRO A 50 5.571 11.995 6.761 1.00 1.23 H new ATOM 0 HD2 PRO A 50 3.743 9.995 5.601 1.00 1.11 H new ATOM 0 HD3 PRO A 50 4.498 11.361 4.805 1.00 1.11 H new ATOM 799 N HIS A 51 5.942 7.008 5.621 1.00 1.00 N ATOM 800 CA HIS A 51 5.976 5.523 5.826 1.00 1.13 C ATOM 801 C HIS A 51 5.643 5.173 7.273 1.00 1.14 C ATOM 802 O HIS A 51 5.245 6.018 8.050 1.00 1.86 O ATOM 803 CB HIS A 51 7.344 4.921 5.457 1.00 1.68 C ATOM 804 CG HIS A 51 7.825 5.485 4.149 1.00 1.53 C ATOM 805 ND1 HIS A 51 8.867 6.397 4.075 1.00 2.38 N ATOM 806 CD2 HIS A 51 7.427 5.265 2.854 1.00 2.45 C ATOM 807 CE1 HIS A 51 9.058 6.688 2.775 1.00 2.94 C ATOM 808 NE2 HIS A 51 8.207 6.025 1.989 1.00 3.18 N ATOM 0 H HIS A 51 5.081 7.354 5.198 1.00 1.00 H new ATOM 0 HA HIS A 51 5.225 5.094 5.163 1.00 1.13 H new ATOM 0 HB2 HIS A 51 8.068 5.137 6.243 1.00 1.68 H new ATOM 0 HB3 HIS A 51 7.265 3.836 5.386 1.00 1.68 H new ATOM 0 HD1 HIS A 51 9.393 6.778 4.862 1.00 2.38 H new ATOM 0 HD2 HIS A 51 6.629 4.602 2.553 1.00 2.45 H new ATOM 0 HE1 HIS A 51 9.809 7.374 2.412 1.00 2.94 H new ATOM 816 N LYS A 52 5.798 3.911 7.618 1.00 0.94 N ATOM 817 CA LYS A 52 5.495 3.403 8.999 1.00 1.03 C ATOM 818 C LYS A 52 4.228 4.062 9.570 1.00 1.03 C ATOM 819 O LYS A 52 4.243 4.649 10.636 1.00 1.87 O ATOM 820 CB LYS A 52 6.689 3.664 9.924 1.00 1.43 C ATOM 821 CG LYS A 52 7.026 5.158 9.931 1.00 2.54 C ATOM 822 CD LYS A 52 8.027 5.448 11.051 1.00 2.83 C ATOM 823 CE LYS A 52 9.399 4.896 10.664 1.00 3.50 C ATOM 824 NZ LYS A 52 10.451 5.560 11.483 1.00 4.40 N ATOM 0 H LYS A 52 6.133 3.191 6.977 1.00 0.94 H new ATOM 0 HA LYS A 52 5.315 2.330 8.935 1.00 1.03 H new ATOM 0 HB2 LYS A 52 6.457 3.330 10.935 1.00 1.43 H new ATOM 0 HB3 LYS A 52 7.552 3.089 9.589 1.00 1.43 H new ATOM 0 HG2 LYS A 52 7.445 5.452 8.969 1.00 2.54 H new ATOM 0 HG3 LYS A 52 6.120 5.746 10.077 1.00 2.54 H new ATOM 0 HD2 LYS A 52 8.092 6.522 11.226 1.00 2.83 H new ATOM 0 HD3 LYS A 52 7.689 4.993 11.982 1.00 2.83 H new ATOM 0 HE2 LYS A 52 9.427 3.818 10.822 1.00 3.50 H new ATOM 0 HE3 LYS A 52 9.586 5.068 9.604 1.00 3.50 H new ATOM 0 HZ1 LYS A 52 11.384 5.185 11.220 1.00 4.40 H new ATOM 0 HZ2 LYS A 52 10.429 6.585 11.311 1.00 4.40 H new ATOM 0 HZ3 LYS A 52 10.275 5.374 12.491 1.00 4.40 H new ATOM 838 N ILE A 53 3.139 3.967 8.855 1.00 1.40 N ATOM 839 CA ILE A 53 1.863 4.583 9.327 1.00 1.74 C ATOM 840 C ILE A 53 1.460 3.976 10.675 1.00 1.77 C ATOM 841 O ILE A 53 2.121 3.092 11.188 1.00 1.60 O ATOM 842 CB ILE A 53 0.765 4.320 8.295 1.00 1.88 C ATOM 843 CG1 ILE A 53 0.667 2.816 8.031 1.00 2.11 C ATOM 844 CG2 ILE A 53 1.103 5.047 6.990 1.00 2.26 C ATOM 845 CD1 ILE A 53 -0.793 2.432 7.783 1.00 2.73 C ATOM 0 H ILE A 53 3.077 3.486 7.958 1.00 1.40 H new ATOM 0 HA ILE A 53 2.002 5.657 9.449 1.00 1.74 H new ATOM 0 HB ILE A 53 -0.188 4.687 8.676 1.00 1.88 H new ATOM 0 HG12 ILE A 53 1.276 2.548 7.167 1.00 2.11 H new ATOM 0 HG13 ILE A 53 1.060 2.261 8.883 1.00 2.11 H new ATOM 0 HG21 ILE A 53 0.320 4.859 6.255 1.00 2.26 H new ATOM 0 HG22 ILE A 53 1.174 6.118 7.178 1.00 2.26 H new ATOM 0 HG23 ILE A 53 2.056 4.682 6.606 1.00 2.26 H new ATOM 0 HD11 ILE A 53 -0.861 1.360 7.595 1.00 2.73 H new ATOM 0 HD12 ILE A 53 -1.390 2.685 8.659 1.00 2.73 H new ATOM 0 HD13 ILE A 53 -1.170 2.977 6.917 1.00 2.73 H new ATOM 857 N LYS A 54 0.385 4.451 11.250 1.00 2.50 N ATOM 858 CA LYS A 54 -0.066 3.912 12.567 1.00 2.63 C ATOM 859 C LYS A 54 -0.730 2.548 12.366 1.00 2.38 C ATOM 860 O LYS A 54 -0.242 1.539 12.841 1.00 2.50 O ATOM 861 CB LYS A 54 -1.070 4.879 13.198 1.00 3.99 C ATOM 862 CG LYS A 54 -0.346 6.158 13.628 1.00 4.48 C ATOM 863 CD LYS A 54 -1.045 6.755 14.851 1.00 5.30 C ATOM 864 CE LYS A 54 -0.410 8.103 15.194 1.00 6.01 C ATOM 865 NZ LYS A 54 0.881 7.877 15.905 1.00 5.42 N ATOM 0 H LYS A 54 -0.201 5.191 10.863 1.00 2.50 H new ATOM 0 HA LYS A 54 0.796 3.801 13.225 1.00 2.63 H new ATOM 0 HB2 LYS A 54 -1.859 5.117 12.485 1.00 3.99 H new ATOM 0 HB3 LYS A 54 -1.549 4.412 14.059 1.00 3.99 H new ATOM 0 HG2 LYS A 54 0.695 5.937 13.863 1.00 4.48 H new ATOM 0 HG3 LYS A 54 -0.342 6.879 12.810 1.00 4.48 H new ATOM 0 HD2 LYS A 54 -2.108 6.883 14.649 1.00 5.30 H new ATOM 0 HD3 LYS A 54 -0.961 6.075 15.699 1.00 5.30 H new ATOM 0 HE2 LYS A 54 -0.241 8.679 14.284 1.00 6.01 H new ATOM 0 HE3 LYS A 54 -1.085 8.686 15.820 1.00 6.01 H new ATOM 0 HZ1 LYS A 54 1.314 8.793 16.139 1.00 5.42 H new ATOM 0 HZ2 LYS A 54 0.706 7.343 16.780 1.00 5.42 H new ATOM 0 HZ3 LYS A 54 1.525 7.336 15.293 1.00 5.42 H new ATOM 879 N SER A 55 -1.838 2.511 11.669 1.00 2.84 N ATOM 880 CA SER A 55 -2.537 1.211 11.440 1.00 3.43 C ATOM 881 C SER A 55 -3.607 1.377 10.359 1.00 3.02 C ATOM 882 O SER A 55 -3.774 0.524 9.508 1.00 4.00 O ATOM 883 CB SER A 55 -3.197 0.755 12.742 1.00 4.46 C ATOM 884 OG SER A 55 -3.530 -0.624 12.642 1.00 6.32 O ATOM 0 H SER A 55 -2.288 3.325 11.249 1.00 2.84 H new ATOM 0 HA SER A 55 -1.811 0.466 11.114 1.00 3.43 H new ATOM 0 HB2 SER A 55 -2.522 0.918 13.582 1.00 4.46 H new ATOM 0 HB3 SER A 55 -4.093 1.344 12.935 1.00 4.46 H new ATOM 0 HG SER A 55 -2.952 -1.053 11.977 1.00 6.32 H new ATOM 890 N GLY A 56 -4.337 2.466 10.388 1.00 2.08 N ATOM 891 CA GLY A 56 -5.403 2.682 9.363 1.00 2.17 C ATOM 892 C GLY A 56 -5.748 4.172 9.264 1.00 1.56 C ATOM 893 O GLY A 56 -5.943 4.698 8.184 1.00 1.78 O ATOM 0 H GLY A 56 -4.240 3.213 11.076 1.00 2.08 H new ATOM 0 HA2 GLY A 56 -5.066 2.314 8.394 1.00 2.17 H new ATOM 0 HA3 GLY A 56 -6.293 2.112 9.628 1.00 2.17 H new ATOM 897 N ALA A 57 -5.834 4.855 10.380 1.00 1.24 N ATOM 898 CA ALA A 57 -6.177 6.314 10.359 1.00 1.20 C ATOM 899 C ALA A 57 -5.224 7.072 9.426 1.00 1.03 C ATOM 900 O ALA A 57 -5.592 8.067 8.829 1.00 1.28 O ATOM 901 CB ALA A 57 -6.057 6.882 11.775 1.00 1.38 C ATOM 0 H ALA A 57 -5.681 4.464 11.309 1.00 1.24 H new ATOM 0 HA ALA A 57 -7.198 6.433 9.995 1.00 1.20 H new ATOM 0 HB1 ALA A 57 -6.306 7.943 11.764 1.00 1.38 H new ATOM 0 HB2 ALA A 57 -6.744 6.355 12.438 1.00 1.38 H new ATOM 0 HB3 ALA A 57 -5.036 6.753 12.134 1.00 1.38 H new ATOM 907 N GLU A 58 -4.009 6.604 9.295 1.00 0.83 N ATOM 908 CA GLU A 58 -3.031 7.289 8.398 1.00 0.77 C ATOM 909 C GLU A 58 -3.444 7.065 6.941 1.00 0.70 C ATOM 910 O GLU A 58 -3.506 7.992 6.153 1.00 0.76 O ATOM 911 CB GLU A 58 -1.632 6.712 8.644 1.00 1.00 C ATOM 912 CG GLU A 58 -0.785 7.719 9.433 1.00 1.51 C ATOM 913 CD GLU A 58 -1.406 7.952 10.814 1.00 2.38 C ATOM 914 OE1 GLU A 58 -2.030 7.037 11.326 1.00 3.64 O ATOM 915 OE2 GLU A 58 -1.246 9.043 11.336 1.00 3.13 O ATOM 0 H GLU A 58 -3.652 5.776 9.771 1.00 0.83 H new ATOM 0 HA GLU A 58 -3.018 8.359 8.606 1.00 0.77 H new ATOM 0 HB2 GLU A 58 -1.707 5.775 9.196 1.00 1.00 H new ATOM 0 HB3 GLU A 58 -1.150 6.484 7.693 1.00 1.00 H new ATOM 0 HG2 GLU A 58 0.233 7.346 9.541 1.00 1.51 H new ATOM 0 HG3 GLU A 58 -0.723 8.661 8.889 1.00 1.51 H new ATOM 922 N ALA A 59 -3.746 5.839 6.580 1.00 0.78 N ATOM 923 CA ALA A 59 -4.174 5.549 5.176 1.00 0.96 C ATOM 924 C ALA A 59 -5.404 6.405 4.840 1.00 1.13 C ATOM 925 O ALA A 59 -5.615 6.785 3.704 1.00 1.34 O ATOM 926 CB ALA A 59 -4.526 4.065 5.046 1.00 1.32 C ATOM 0 H ALA A 59 -3.714 5.028 7.198 1.00 0.78 H new ATOM 0 HA ALA A 59 -3.364 5.786 4.486 1.00 0.96 H new ATOM 0 HB1 ALA A 59 -4.838 3.853 4.023 1.00 1.32 H new ATOM 0 HB2 ALA A 59 -3.652 3.461 5.291 1.00 1.32 H new ATOM 0 HB3 ALA A 59 -5.339 3.822 5.731 1.00 1.32 H new ATOM 932 N LYS A 60 -6.203 6.723 5.833 1.00 1.19 N ATOM 933 CA LYS A 60 -7.405 7.571 5.593 1.00 1.55 C ATOM 934 C LYS A 60 -6.939 8.954 5.138 1.00 1.46 C ATOM 935 O LYS A 60 -7.478 9.532 4.215 1.00 1.67 O ATOM 936 CB LYS A 60 -8.209 7.703 6.889 1.00 1.86 C ATOM 937 CG LYS A 60 -8.693 6.321 7.336 1.00 2.00 C ATOM 938 CD LYS A 60 -10.117 6.087 6.827 1.00 1.83 C ATOM 939 CE LYS A 60 -11.120 6.488 7.911 1.00 2.86 C ATOM 940 NZ LYS A 60 -12.506 6.221 7.429 1.00 3.21 N ATOM 0 H LYS A 60 -6.070 6.428 6.800 1.00 1.19 H new ATOM 0 HA LYS A 60 -8.036 7.117 4.829 1.00 1.55 H new ATOM 0 HB2 LYS A 60 -7.592 8.153 7.667 1.00 1.86 H new ATOM 0 HB3 LYS A 60 -9.061 8.365 6.735 1.00 1.86 H new ATOM 0 HG2 LYS A 60 -8.027 5.549 6.951 1.00 2.00 H new ATOM 0 HG3 LYS A 60 -8.668 6.250 8.423 1.00 2.00 H new ATOM 0 HD2 LYS A 60 -10.291 6.669 5.922 1.00 1.83 H new ATOM 0 HD3 LYS A 60 -10.252 5.038 6.562 1.00 1.83 H new ATOM 0 HE2 LYS A 60 -10.927 5.927 8.825 1.00 2.86 H new ATOM 0 HE3 LYS A 60 -11.005 7.544 8.155 1.00 2.86 H new ATOM 0 HZ1 LYS A 60 -13.188 6.493 8.165 1.00 3.21 H new ATOM 0 HZ2 LYS A 60 -12.687 6.775 6.568 1.00 3.21 H new ATOM 0 HZ3 LYS A 60 -12.611 5.208 7.218 1.00 3.21 H new ATOM 954 N LYS A 61 -5.917 9.475 5.774 1.00 1.27 N ATOM 955 CA LYS A 61 -5.375 10.811 5.381 1.00 1.44 C ATOM 956 C LYS A 61 -4.928 10.759 3.912 1.00 1.17 C ATOM 957 O LYS A 61 -4.879 11.767 3.235 1.00 1.48 O ATOM 958 CB LYS A 61 -4.173 11.150 6.279 1.00 1.54 C ATOM 959 CG LYS A 61 -3.538 12.476 5.843 1.00 1.94 C ATOM 960 CD LYS A 61 -2.590 12.976 6.938 1.00 2.15 C ATOM 961 CE LYS A 61 -1.363 13.635 6.298 1.00 2.63 C ATOM 962 NZ LYS A 61 -1.529 15.116 6.315 1.00 3.21 N ATOM 0 H LYS A 61 -5.433 9.028 6.553 1.00 1.27 H new ATOM 0 HA LYS A 61 -6.142 11.576 5.499 1.00 1.44 H new ATOM 0 HB2 LYS A 61 -4.495 11.218 7.318 1.00 1.54 H new ATOM 0 HB3 LYS A 61 -3.434 10.351 6.226 1.00 1.54 H new ATOM 0 HG2 LYS A 61 -2.992 12.340 4.909 1.00 1.94 H new ATOM 0 HG3 LYS A 61 -4.314 13.218 5.653 1.00 1.94 H new ATOM 0 HD2 LYS A 61 -3.105 13.691 7.580 1.00 2.15 H new ATOM 0 HD3 LYS A 61 -2.280 12.145 7.571 1.00 2.15 H new ATOM 0 HE2 LYS A 61 -0.461 13.353 6.841 1.00 2.63 H new ATOM 0 HE3 LYS A 61 -1.241 13.284 5.273 1.00 2.63 H new ATOM 0 HZ1 LYS A 61 -0.697 15.564 5.881 1.00 3.21 H new ATOM 0 HZ2 LYS A 61 -2.381 15.376 5.779 1.00 3.21 H new ATOM 0 HZ3 LYS A 61 -1.625 15.443 7.297 1.00 3.21 H new ATOM 976 N LEU A 62 -4.603 9.586 3.425 1.00 0.78 N ATOM 977 CA LEU A 62 -4.161 9.458 2.003 1.00 0.82 C ATOM 978 C LEU A 62 -5.287 8.784 1.192 1.00 1.15 C ATOM 979 O LEU A 62 -5.382 7.573 1.194 1.00 1.43 O ATOM 980 CB LEU A 62 -2.864 8.610 1.871 1.00 0.95 C ATOM 981 CG LEU A 62 -2.351 8.093 3.226 1.00 0.95 C ATOM 982 CD1 LEU A 62 -1.243 7.067 2.986 1.00 1.01 C ATOM 983 CD2 LEU A 62 -1.789 9.260 4.041 1.00 1.72 C ATOM 0 H LEU A 62 -4.625 8.713 3.951 1.00 0.78 H new ATOM 0 HA LEU A 62 -3.947 10.457 1.623 1.00 0.82 H new ATOM 0 HB2 LEU A 62 -3.054 7.763 1.212 1.00 0.95 H new ATOM 0 HB3 LEU A 62 -2.088 9.212 1.399 1.00 0.95 H new ATOM 0 HG LEU A 62 -3.172 7.630 3.773 1.00 0.95 H new ATOM 0 HD11 LEU A 62 -0.876 6.697 3.943 1.00 1.01 H new ATOM 0 HD12 LEU A 62 -1.638 6.235 2.403 1.00 1.01 H new ATOM 0 HD13 LEU A 62 -0.424 7.536 2.440 1.00 1.01 H new ATOM 0 HD21 LEU A 62 -1.426 8.892 5.001 1.00 1.72 H new ATOM 0 HD22 LEU A 62 -0.967 9.722 3.495 1.00 1.72 H new ATOM 0 HD23 LEU A 62 -2.574 9.998 4.209 1.00 1.72 H new ATOM 995 N PRO A 63 -6.120 9.566 0.515 1.00 1.73 N ATOM 996 CA PRO A 63 -7.223 9.000 -0.286 1.00 2.30 C ATOM 997 C PRO A 63 -6.673 8.033 -1.339 1.00 2.12 C ATOM 998 O PRO A 63 -5.643 8.277 -1.939 1.00 2.34 O ATOM 999 CB PRO A 63 -7.897 10.209 -0.954 1.00 2.97 C ATOM 1000 CG PRO A 63 -7.165 11.484 -0.468 1.00 3.05 C ATOM 1001 CD PRO A 63 -6.040 11.046 0.483 1.00 2.26 C ATOM 0 HA PRO A 63 -7.926 8.433 0.324 1.00 2.30 H new ATOM 0 HB2 PRO A 63 -7.841 10.126 -2.039 1.00 2.97 H new ATOM 0 HB3 PRO A 63 -8.954 10.251 -0.691 1.00 2.97 H new ATOM 0 HG2 PRO A 63 -6.756 12.036 -1.314 1.00 3.05 H new ATOM 0 HG3 PRO A 63 -7.859 12.152 0.043 1.00 3.05 H new ATOM 0 HD2 PRO A 63 -5.067 11.381 0.124 1.00 2.26 H new ATOM 0 HD3 PRO A 63 -6.176 11.470 1.478 1.00 2.26 H new ATOM 1009 N GLY A 64 -7.352 6.936 -1.559 1.00 2.58 N ATOM 1010 CA GLY A 64 -6.873 5.945 -2.566 1.00 2.53 C ATOM 1011 C GLY A 64 -6.345 4.703 -1.845 1.00 2.14 C ATOM 1012 O GLY A 64 -6.389 3.605 -2.369 1.00 2.40 O ATOM 0 H GLY A 64 -8.219 6.685 -1.083 1.00 2.58 H new ATOM 0 HA2 GLY A 64 -7.686 5.671 -3.238 1.00 2.53 H new ATOM 0 HA3 GLY A 64 -6.087 6.385 -3.180 1.00 2.53 H new ATOM 1016 N VAL A 65 -5.842 4.871 -0.648 1.00 1.78 N ATOM 1017 CA VAL A 65 -5.302 3.703 0.118 1.00 1.80 C ATOM 1018 C VAL A 65 -6.156 3.503 1.376 1.00 2.23 C ATOM 1019 O VAL A 65 -5.645 3.353 2.470 1.00 3.36 O ATOM 1020 CB VAL A 65 -3.835 3.955 0.529 1.00 1.60 C ATOM 1021 CG1 VAL A 65 -3.114 2.613 0.684 1.00 1.87 C ATOM 1022 CG2 VAL A 65 -3.108 4.791 -0.535 1.00 1.59 C ATOM 0 H VAL A 65 -5.781 5.768 -0.166 1.00 1.78 H new ATOM 0 HA VAL A 65 -5.338 2.814 -0.511 1.00 1.80 H new ATOM 0 HB VAL A 65 -3.829 4.500 1.473 1.00 1.60 H new ATOM 0 HG11 VAL A 65 -2.078 2.788 0.974 1.00 1.87 H new ATOM 0 HG12 VAL A 65 -3.611 2.020 1.452 1.00 1.87 H new ATOM 0 HG13 VAL A 65 -3.139 2.075 -0.263 1.00 1.87 H new ATOM 0 HG21 VAL A 65 -2.076 4.957 -0.225 1.00 1.59 H new ATOM 0 HG22 VAL A 65 -3.120 4.259 -1.486 1.00 1.59 H new ATOM 0 HG23 VAL A 65 -3.611 5.751 -0.650 1.00 1.59 H new ATOM 1032 N GLY A 66 -7.458 3.507 1.223 1.00 1.85 N ATOM 1033 CA GLY A 66 -8.356 3.323 2.402 1.00 2.37 C ATOM 1034 C GLY A 66 -9.520 2.402 2.028 1.00 1.78 C ATOM 1035 O GLY A 66 -10.673 2.740 2.217 1.00 2.83 O ATOM 0 H GLY A 66 -7.937 3.630 0.331 1.00 1.85 H new ATOM 0 HA2 GLY A 66 -7.796 2.897 3.234 1.00 2.37 H new ATOM 0 HA3 GLY A 66 -8.737 4.289 2.735 1.00 2.37 H new ATOM 1039 N THR A 67 -9.224 1.239 1.504 1.00 1.49 N ATOM 1040 CA THR A 67 -10.307 0.286 1.120 1.00 1.54 C ATOM 1041 C THR A 67 -9.770 -1.146 1.186 1.00 1.43 C ATOM 1042 O THR A 67 -10.055 -1.881 2.113 1.00 2.51 O ATOM 1043 CB THR A 67 -10.781 0.594 -0.304 1.00 2.40 C ATOM 1044 OG1 THR A 67 -9.715 1.176 -1.042 1.00 3.31 O ATOM 1045 CG2 THR A 67 -11.961 1.566 -0.256 1.00 3.03 C ATOM 0 H THR A 67 -8.276 0.909 1.326 1.00 1.49 H new ATOM 0 HA THR A 67 -11.146 0.391 1.808 1.00 1.54 H new ATOM 0 HB THR A 67 -11.096 -0.330 -0.788 1.00 2.40 H new ATOM 0 HG1 THR A 67 -10.017 1.372 -1.954 1.00 3.31 H new ATOM 0 HG21 THR A 67 -12.295 1.783 -1.271 1.00 3.03 H new ATOM 0 HG22 THR A 67 -12.779 1.118 0.308 1.00 3.03 H new ATOM 0 HG23 THR A 67 -11.651 2.491 0.229 1.00 3.03 H new ATOM 1053 N LYS A 68 -8.992 -1.544 0.210 1.00 1.38 N ATOM 1054 CA LYS A 68 -8.430 -2.926 0.209 1.00 1.31 C ATOM 1055 C LYS A 68 -6.913 -2.856 0.399 1.00 1.15 C ATOM 1056 O LYS A 68 -6.315 -3.721 1.010 1.00 1.31 O ATOM 1057 CB LYS A 68 -8.746 -3.605 -1.125 1.00 1.66 C ATOM 1058 CG LYS A 68 -10.260 -3.762 -1.274 1.00 1.83 C ATOM 1059 CD LYS A 68 -10.779 -4.743 -0.220 1.00 2.18 C ATOM 1060 CE LYS A 68 -12.208 -5.160 -0.569 1.00 2.93 C ATOM 1061 NZ LYS A 68 -13.137 -4.029 -0.289 1.00 4.14 N ATOM 0 H LYS A 68 -8.722 -0.968 -0.587 1.00 1.38 H new ATOM 0 HA LYS A 68 -8.874 -3.501 1.022 1.00 1.31 H new ATOM 0 HB2 LYS A 68 -8.349 -3.013 -1.949 1.00 1.66 H new ATOM 0 HB3 LYS A 68 -8.263 -4.581 -1.172 1.00 1.66 H new ATOM 0 HG2 LYS A 68 -10.749 -2.795 -1.158 1.00 1.83 H new ATOM 0 HG3 LYS A 68 -10.502 -4.124 -2.273 1.00 1.83 H new ATOM 0 HD2 LYS A 68 -10.134 -5.620 -0.176 1.00 2.18 H new ATOM 0 HD3 LYS A 68 -10.755 -4.280 0.766 1.00 2.18 H new ATOM 0 HE2 LYS A 68 -12.269 -5.444 -1.620 1.00 2.93 H new ATOM 0 HE3 LYS A 68 -12.496 -6.034 0.015 1.00 2.93 H new ATOM 0 HZ1 LYS A 68 -14.109 -4.312 -0.526 1.00 4.14 H new ATOM 0 HZ2 LYS A 68 -13.085 -3.779 0.719 1.00 4.14 H new ATOM 0 HZ3 LYS A 68 -12.866 -3.206 -0.864 1.00 4.14 H new ATOM 1075 N ILE A 69 -6.291 -1.828 -0.120 1.00 0.95 N ATOM 1076 CA ILE A 69 -4.811 -1.688 0.023 1.00 0.89 C ATOM 1077 C ILE A 69 -4.476 -1.336 1.473 1.00 0.75 C ATOM 1078 O ILE A 69 -3.442 -1.714 1.989 1.00 0.74 O ATOM 1079 CB ILE A 69 -4.309 -0.568 -0.894 1.00 0.86 C ATOM 1080 CG1 ILE A 69 -4.835 -0.785 -2.326 1.00 1.03 C ATOM 1081 CG2 ILE A 69 -2.778 -0.569 -0.903 1.00 1.05 C ATOM 1082 CD1 ILE A 69 -5.500 0.499 -2.828 1.00 2.46 C ATOM 0 H ILE A 69 -6.747 -1.077 -0.638 1.00 0.95 H new ATOM 0 HA ILE A 69 -4.330 -2.627 -0.252 1.00 0.89 H new ATOM 0 HB ILE A 69 -4.673 0.391 -0.524 1.00 0.86 H new ATOM 0 HG12 ILE A 69 -4.015 -1.064 -2.987 1.00 1.03 H new ATOM 0 HG13 ILE A 69 -5.551 -1.607 -2.341 1.00 1.03 H new ATOM 0 HG21 ILE A 69 -2.417 0.227 -1.555 1.00 1.05 H new ATOM 0 HG22 ILE A 69 -2.408 -0.405 0.109 1.00 1.05 H new ATOM 0 HG23 ILE A 69 -2.417 -1.530 -1.270 1.00 1.05 H new ATOM 0 HD11 ILE A 69 -5.872 0.344 -3.841 1.00 2.46 H new ATOM 0 HD12 ILE A 69 -6.331 0.759 -2.172 1.00 2.46 H new ATOM 0 HD13 ILE A 69 -4.771 1.310 -2.829 1.00 2.46 H new ATOM 1094 N ALA A 70 -5.346 -0.610 2.129 1.00 0.70 N ATOM 1095 CA ALA A 70 -5.090 -0.220 3.547 1.00 0.67 C ATOM 1096 C ALA A 70 -4.978 -1.473 4.422 1.00 0.71 C ATOM 1097 O ALA A 70 -4.357 -1.448 5.467 1.00 0.67 O ATOM 1098 CB ALA A 70 -6.241 0.652 4.050 1.00 0.75 C ATOM 0 H ALA A 70 -6.226 -0.270 1.741 1.00 0.70 H new ATOM 0 HA ALA A 70 -4.156 0.338 3.602 1.00 0.67 H new ATOM 0 HB1 ALA A 70 -6.056 0.938 5.085 1.00 0.75 H new ATOM 0 HB2 ALA A 70 -6.315 1.548 3.434 1.00 0.75 H new ATOM 0 HB3 ALA A 70 -7.175 0.093 3.990 1.00 0.75 H new ATOM 1104 N GLU A 71 -5.569 -2.566 4.004 1.00 0.92 N ATOM 1105 CA GLU A 71 -5.492 -3.819 4.812 1.00 1.04 C ATOM 1106 C GLU A 71 -4.096 -4.428 4.663 1.00 1.00 C ATOM 1107 O GLU A 71 -3.562 -5.008 5.590 1.00 1.05 O ATOM 1108 CB GLU A 71 -6.541 -4.814 4.316 1.00 1.20 C ATOM 1109 CG GLU A 71 -7.934 -4.329 4.721 1.00 1.73 C ATOM 1110 CD GLU A 71 -8.229 -4.766 6.157 1.00 1.84 C ATOM 1111 OE1 GLU A 71 -7.612 -4.222 7.059 1.00 3.00 O ATOM 1112 OE2 GLU A 71 -9.066 -5.635 6.331 1.00 2.36 O ATOM 0 H GLU A 71 -6.101 -2.643 3.137 1.00 0.92 H new ATOM 0 HA GLU A 71 -5.682 -3.591 5.861 1.00 1.04 H new ATOM 0 HB2 GLU A 71 -6.480 -4.914 3.232 1.00 1.20 H new ATOM 0 HB3 GLU A 71 -6.351 -5.801 4.738 1.00 1.20 H new ATOM 0 HG2 GLU A 71 -7.990 -3.243 4.641 1.00 1.73 H new ATOM 0 HG3 GLU A 71 -8.684 -4.738 4.044 1.00 1.73 H new ATOM 1119 N LYS A 72 -3.505 -4.294 3.505 1.00 0.96 N ATOM 1120 CA LYS A 72 -2.142 -4.856 3.283 1.00 0.98 C ATOM 1121 C LYS A 72 -1.125 -4.052 4.095 1.00 0.85 C ATOM 1122 O LYS A 72 -0.269 -4.607 4.758 1.00 0.81 O ATOM 1123 CB LYS A 72 -1.791 -4.769 1.797 1.00 1.05 C ATOM 1124 CG LYS A 72 -0.685 -5.776 1.472 1.00 2.16 C ATOM 1125 CD LYS A 72 -1.280 -7.185 1.412 1.00 2.06 C ATOM 1126 CE LYS A 72 -0.157 -8.204 1.211 1.00 3.24 C ATOM 1127 NZ LYS A 72 -0.731 -9.580 1.217 1.00 3.44 N ATOM 0 H LYS A 72 -3.911 -3.817 2.700 1.00 0.96 H new ATOM 0 HA LYS A 72 -2.120 -5.899 3.600 1.00 0.98 H new ATOM 0 HB2 LYS A 72 -2.674 -4.975 1.192 1.00 1.05 H new ATOM 0 HB3 LYS A 72 -1.463 -3.760 1.549 1.00 1.05 H new ATOM 0 HG2 LYS A 72 -0.219 -5.526 0.519 1.00 2.16 H new ATOM 0 HG3 LYS A 72 0.096 -5.732 2.231 1.00 2.16 H new ATOM 0 HD2 LYS A 72 -1.822 -7.402 2.332 1.00 2.06 H new ATOM 0 HD3 LYS A 72 -1.998 -7.254 0.595 1.00 2.06 H new ATOM 0 HE2 LYS A 72 0.355 -8.016 0.268 1.00 3.24 H new ATOM 0 HE3 LYS A 72 0.586 -8.104 2.003 1.00 3.24 H new ATOM 0 HZ1 LYS A 72 0.031 -10.275 1.080 1.00 3.44 H new ATOM 0 HZ2 LYS A 72 -1.201 -9.756 2.128 1.00 3.44 H new ATOM 0 HZ3 LYS A 72 -1.424 -9.670 0.447 1.00 3.44 H new ATOM 1141 N ILE A 73 -1.219 -2.747 4.049 1.00 0.88 N ATOM 1142 CA ILE A 73 -0.269 -1.892 4.816 1.00 0.82 C ATOM 1143 C ILE A 73 -0.460 -2.159 6.316 1.00 0.66 C ATOM 1144 O ILE A 73 0.489 -2.195 7.080 1.00 0.68 O ATOM 1145 CB ILE A 73 -0.536 -0.417 4.478 1.00 0.98 C ATOM 1146 CG1 ILE A 73 -0.284 -0.206 2.977 1.00 1.41 C ATOM 1147 CG2 ILE A 73 0.398 0.488 5.291 1.00 0.88 C ATOM 1148 CD1 ILE A 73 -0.503 1.264 2.599 1.00 1.17 C ATOM 0 H ILE A 73 -1.918 -2.236 3.509 1.00 0.88 H new ATOM 0 HA ILE A 73 0.762 -2.126 4.549 1.00 0.82 H new ATOM 0 HB ILE A 73 -1.567 -0.164 4.725 1.00 0.98 H new ATOM 0 HG12 ILE A 73 0.734 -0.504 2.727 1.00 1.41 H new ATOM 0 HG13 ILE A 73 -0.954 -0.841 2.397 1.00 1.41 H new ATOM 0 HG21 ILE A 73 0.200 1.531 5.044 1.00 0.88 H new ATOM 0 HG22 ILE A 73 0.224 0.328 6.355 1.00 0.88 H new ATOM 0 HG23 ILE A 73 1.434 0.249 5.053 1.00 0.88 H new ATOM 0 HD11 ILE A 73 -0.320 1.397 1.533 1.00 1.17 H new ATOM 0 HD12 ILE A 73 -1.529 1.550 2.830 1.00 1.17 H new ATOM 0 HD13 ILE A 73 0.185 1.892 3.166 1.00 1.17 H new ATOM 1160 N ASP A 74 -1.682 -2.369 6.731 1.00 0.72 N ATOM 1161 CA ASP A 74 -1.951 -2.656 8.169 1.00 0.77 C ATOM 1162 C ASP A 74 -1.292 -3.984 8.552 1.00 0.70 C ATOM 1163 O ASP A 74 -0.945 -4.203 9.697 1.00 0.79 O ATOM 1164 CB ASP A 74 -3.462 -2.754 8.393 1.00 1.04 C ATOM 1165 CG ASP A 74 -3.764 -2.658 9.891 1.00 1.55 C ATOM 1166 OD1 ASP A 74 -3.064 -1.925 10.570 1.00 2.08 O ATOM 1167 OD2 ASP A 74 -4.691 -3.317 10.332 1.00 2.83 O ATOM 0 H ASP A 74 -2.508 -2.354 6.132 1.00 0.72 H new ATOM 0 HA ASP A 74 -1.543 -1.855 8.785 1.00 0.77 H new ATOM 0 HB2 ASP A 74 -3.972 -1.954 7.856 1.00 1.04 H new ATOM 0 HB3 ASP A 74 -3.839 -3.696 7.995 1.00 1.04 H new ATOM 1172 N GLU A 75 -1.121 -4.872 7.601 1.00 0.73 N ATOM 1173 CA GLU A 75 -0.487 -6.189 7.902 1.00 0.82 C ATOM 1174 C GLU A 75 0.998 -5.990 8.219 1.00 0.86 C ATOM 1175 O GLU A 75 1.534 -6.617 9.113 1.00 0.97 O ATOM 1176 CB GLU A 75 -0.628 -7.112 6.689 1.00 0.96 C ATOM 1177 CG GLU A 75 -0.215 -8.533 7.080 1.00 1.75 C ATOM 1178 CD GLU A 75 -0.962 -9.542 6.206 1.00 2.04 C ATOM 1179 OE1 GLU A 75 -2.163 -9.668 6.377 1.00 2.47 O ATOM 1180 OE2 GLU A 75 -0.320 -10.172 5.383 1.00 3.14 O ATOM 0 H GLU A 75 -1.395 -4.738 6.628 1.00 0.73 H new ATOM 0 HA GLU A 75 -0.982 -6.637 8.763 1.00 0.82 H new ATOM 0 HB2 GLU A 75 -1.658 -7.106 6.332 1.00 0.96 H new ATOM 0 HB3 GLU A 75 -0.004 -6.753 5.870 1.00 0.96 H new ATOM 0 HG2 GLU A 75 0.861 -8.657 6.958 1.00 1.75 H new ATOM 0 HG3 GLU A 75 -0.439 -8.711 8.132 1.00 1.75 H new ATOM 1187 N PHE A 76 1.667 -5.126 7.495 1.00 0.84 N ATOM 1188 CA PHE A 76 3.124 -4.888 7.758 1.00 0.95 C ATOM 1189 C PHE A 76 3.306 -4.354 9.170 1.00 0.95 C ATOM 1190 O PHE A 76 4.319 -4.577 9.806 1.00 1.11 O ATOM 1191 CB PHE A 76 3.702 -3.867 6.760 1.00 1.09 C ATOM 1192 CG PHE A 76 3.175 -4.091 5.349 1.00 0.95 C ATOM 1193 CD1 PHE A 76 2.819 -5.374 4.900 1.00 1.90 C ATOM 1194 CD2 PHE A 76 3.048 -2.995 4.487 1.00 2.08 C ATOM 1195 CE1 PHE A 76 2.338 -5.553 3.598 1.00 2.20 C ATOM 1196 CE2 PHE A 76 2.567 -3.176 3.186 1.00 2.22 C ATOM 1197 CZ PHE A 76 2.212 -4.454 2.741 1.00 1.65 C ATOM 0 H PHE A 76 1.269 -4.575 6.734 1.00 0.84 H new ATOM 0 HA PHE A 76 3.652 -5.835 7.641 1.00 0.95 H new ATOM 0 HB2 PHE A 76 3.450 -2.858 7.086 1.00 1.09 H new ATOM 0 HB3 PHE A 76 4.790 -3.938 6.757 1.00 1.09 H new ATOM 0 HD1 PHE A 76 2.917 -6.223 5.560 1.00 1.90 H new ATOM 0 HD2 PHE A 76 3.322 -2.007 4.827 1.00 2.08 H new ATOM 0 HE1 PHE A 76 2.064 -6.540 3.255 1.00 2.20 H new ATOM 0 HE2 PHE A 76 2.470 -2.328 2.524 1.00 2.22 H new ATOM 0 HZ PHE A 76 1.841 -4.592 1.736 1.00 1.65 H new ATOM 1207 N LEU A 77 2.346 -3.622 9.642 1.00 0.96 N ATOM 1208 CA LEU A 77 2.451 -3.022 10.999 1.00 1.15 C ATOM 1209 C LEU A 77 1.831 -3.951 12.054 1.00 1.29 C ATOM 1210 O LEU A 77 2.058 -3.784 13.238 1.00 1.82 O ATOM 1211 CB LEU A 77 1.735 -1.668 10.992 1.00 1.40 C ATOM 1212 CG LEU A 77 2.157 -0.867 9.745 1.00 1.47 C ATOM 1213 CD1 LEU A 77 0.942 -0.175 9.142 1.00 2.65 C ATOM 1214 CD2 LEU A 77 3.211 0.165 10.131 1.00 2.32 C ATOM 0 H LEU A 77 1.482 -3.409 9.143 1.00 0.96 H new ATOM 0 HA LEU A 77 3.501 -2.884 11.256 1.00 1.15 H new ATOM 0 HB2 LEU A 77 0.655 -1.816 10.993 1.00 1.40 H new ATOM 0 HB3 LEU A 77 1.981 -1.110 11.896 1.00 1.40 H new ATOM 0 HG LEU A 77 2.580 -1.546 9.005 1.00 1.47 H new ATOM 0 HD11 LEU A 77 1.245 0.390 8.261 1.00 2.65 H new ATOM 0 HD12 LEU A 77 0.202 -0.923 8.857 1.00 2.65 H new ATOM 0 HD13 LEU A 77 0.508 0.504 9.876 1.00 2.65 H new ATOM 0 HD21 LEU A 77 3.508 0.730 9.247 1.00 2.32 H new ATOM 0 HD22 LEU A 77 2.798 0.846 10.875 1.00 2.32 H new ATOM 0 HD23 LEU A 77 4.082 -0.342 10.547 1.00 2.32 H new ATOM 1226 N ALA A 78 1.053 -4.923 11.640 1.00 1.08 N ATOM 1227 CA ALA A 78 0.424 -5.855 12.624 1.00 1.30 C ATOM 1228 C ALA A 78 1.361 -7.037 12.902 1.00 1.85 C ATOM 1229 O ALA A 78 1.250 -7.693 13.921 1.00 2.53 O ATOM 1230 CB ALA A 78 -0.898 -6.376 12.056 1.00 1.16 C ATOM 0 H ALA A 78 0.828 -5.110 10.663 1.00 1.08 H new ATOM 0 HA ALA A 78 0.240 -5.320 13.556 1.00 1.30 H new ATOM 0 HB1 ALA A 78 -1.359 -7.056 12.772 1.00 1.16 H new ATOM 0 HB2 ALA A 78 -1.569 -5.538 11.868 1.00 1.16 H new ATOM 0 HB3 ALA A 78 -0.709 -6.906 11.122 1.00 1.16 H new