USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=11 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 60:sc= -3.83! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -3.48! C(o=-3.5!,f=-3.9!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.239 K(o=-0.24,f=-2!) USER MOD Single : A 34 HIS : no HD1:sc= -1.89 K(o=-1.9,f=-3.7!) USER MOD Single : A 35 LYS NZ :NH3+ -119:sc= 0.0447 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc=-0.000408 X(o=-0.00041,f=-0.075) USER MOD Single : A 39 TYR OH : rot 180:sc= -0.253 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -160:sc= -0.0645 (180deg=-0.668) USER MOD Single : A 49 TYR OH : rot 120:sc= -0.075 USER MOD Single : A 51 HIS : no HE2:sc= -3.96 K(o=-4,f=-9.5!) USER MOD Single : A 52 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0707) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 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 8.781 0.411 8.318 1.00 1.47 N ATOM 203 CA GLY A 13 9.457 0.557 6.995 1.00 1.65 C ATOM 204 C GLY A 13 9.163 -0.670 6.129 1.00 1.50 C ATOM 205 O GLY A 13 8.952 -1.758 6.632 1.00 2.00 O ATOM 0 HA2 GLY A 13 9.107 1.460 6.494 1.00 1.65 H new ATOM 0 HA3 GLY A 13 10.532 0.666 7.135 1.00 1.65 H new ATOM 209 N GLY A 14 9.150 -0.500 4.831 1.00 1.63 N ATOM 210 CA GLY A 14 8.871 -1.649 3.921 1.00 1.53 C ATOM 211 C GLY A 14 7.426 -1.574 3.422 1.00 1.28 C ATOM 212 O GLY A 14 6.814 -2.581 3.120 1.00 1.29 O ATOM 0 H GLY A 14 9.321 0.389 4.362 1.00 1.63 H new ATOM 0 HA2 GLY A 14 9.559 -1.631 3.076 1.00 1.53 H new ATOM 0 HA3 GLY A 14 9.036 -2.590 4.446 1.00 1.53 H new ATOM 216 N ILE A 15 6.879 -0.388 3.334 1.00 1.13 N ATOM 217 CA ILE A 15 5.473 -0.234 2.855 1.00 0.94 C ATOM 218 C ILE A 15 5.459 -0.057 1.347 1.00 0.72 C ATOM 219 O ILE A 15 4.870 -0.833 0.628 1.00 0.74 O ATOM 220 CB ILE A 15 4.855 1.011 3.475 1.00 0.86 C ATOM 221 CG1 ILE A 15 4.955 0.932 4.989 1.00 1.12 C ATOM 222 CG2 ILE A 15 3.379 1.117 3.085 1.00 0.83 C ATOM 223 CD1 ILE A 15 4.526 2.270 5.562 1.00 1.25 C ATOM 0 H ILE A 15 7.349 0.485 3.575 1.00 1.13 H new ATOM 0 HA ILE A 15 4.910 -1.123 3.138 1.00 0.94 H new ATOM 0 HB ILE A 15 5.393 1.886 3.110 1.00 0.86 H new ATOM 0 HG12 ILE A 15 4.319 0.133 5.371 1.00 1.12 H new ATOM 0 HG13 ILE A 15 5.976 0.699 5.291 1.00 1.12 H new ATOM 0 HG21 ILE A 15 2.947 2.011 3.534 1.00 0.83 H new ATOM 0 HG22 ILE A 15 3.293 1.178 2.000 1.00 0.83 H new ATOM 0 HG23 ILE A 15 2.844 0.237 3.442 1.00 0.83 H new ATOM 0 HD11 ILE A 15 4.590 2.237 6.650 1.00 1.25 H new ATOM 0 HD12 ILE A 15 5.181 3.055 5.184 1.00 1.25 H new ATOM 0 HD13 ILE A 15 3.499 2.480 5.265 1.00 1.25 H new ATOM 235 N THR A 16 6.074 0.992 0.874 1.00 0.61 N ATOM 236 CA THR A 16 6.075 1.266 -0.586 1.00 0.59 C ATOM 237 C THR A 16 6.706 0.089 -1.344 1.00 0.70 C ATOM 238 O THR A 16 6.374 -0.174 -2.484 1.00 0.72 O ATOM 239 CB THR A 16 6.869 2.543 -0.871 1.00 0.65 C ATOM 240 OG1 THR A 16 7.020 2.701 -2.275 1.00 0.83 O ATOM 241 CG2 THR A 16 8.248 2.451 -0.217 1.00 0.75 C ATOM 0 H THR A 16 6.578 1.673 1.442 1.00 0.61 H new ATOM 0 HA THR A 16 5.046 1.395 -0.922 1.00 0.59 H new ATOM 0 HB THR A 16 6.334 3.400 -0.462 1.00 0.65 H new ATOM 0 HG1 THR A 16 6.136 2.763 -2.694 1.00 0.83 H new ATOM 0 HG21 THR A 16 8.810 3.362 -0.423 1.00 0.75 H new ATOM 0 HG22 THR A 16 8.133 2.331 0.860 1.00 0.75 H new ATOM 0 HG23 THR A 16 8.786 1.594 -0.622 1.00 0.75 H new ATOM 249 N ASP A 17 7.616 -0.616 -0.716 1.00 0.89 N ATOM 250 CA ASP A 17 8.279 -1.772 -1.392 1.00 1.07 C ATOM 251 C ASP A 17 7.384 -3.012 -1.306 1.00 0.88 C ATOM 252 O ASP A 17 7.064 -3.623 -2.308 1.00 0.83 O ATOM 253 CB ASP A 17 9.616 -2.061 -0.706 1.00 1.49 C ATOM 254 CG ASP A 17 10.521 -2.842 -1.662 1.00 2.16 C ATOM 255 OD1 ASP A 17 10.285 -4.026 -1.834 1.00 3.02 O ATOM 256 OD2 ASP A 17 11.433 -2.241 -2.205 1.00 2.98 O ATOM 0 H ASP A 17 7.928 -0.439 0.239 1.00 0.89 H new ATOM 0 HA ASP A 17 8.448 -1.526 -2.440 1.00 1.07 H new ATOM 0 HB2 ASP A 17 10.097 -1.127 -0.414 1.00 1.49 H new ATOM 0 HB3 ASP A 17 9.452 -2.634 0.207 1.00 1.49 H new ATOM 261 N MET A 18 6.983 -3.388 -0.117 1.00 0.99 N ATOM 262 CA MET A 18 6.111 -4.592 0.043 1.00 1.02 C ATOM 263 C MET A 18 4.802 -4.411 -0.737 1.00 0.86 C ATOM 264 O MET A 18 4.124 -5.375 -1.055 1.00 0.95 O ATOM 265 CB MET A 18 5.794 -4.798 1.526 1.00 1.27 C ATOM 266 CG MET A 18 7.067 -5.217 2.264 1.00 2.31 C ATOM 267 SD MET A 18 6.721 -5.359 4.034 1.00 3.01 S ATOM 268 CE MET A 18 8.217 -6.270 4.487 1.00 3.89 C ATOM 0 H MET A 18 7.223 -2.911 0.752 1.00 0.99 H new ATOM 0 HA MET A 18 6.638 -5.463 -0.348 1.00 1.02 H new ATOM 0 HB2 MET A 18 5.397 -3.878 1.956 1.00 1.27 H new ATOM 0 HB3 MET A 18 5.025 -5.562 1.642 1.00 1.27 H new ATOM 0 HG2 MET A 18 7.428 -6.169 1.876 1.00 2.31 H new ATOM 0 HG3 MET A 18 7.856 -4.484 2.095 1.00 2.31 H new ATOM 0 HE1 MET A 18 8.212 -6.469 5.559 1.00 3.89 H new ATOM 0 HE2 MET A 18 8.247 -7.214 3.943 1.00 3.89 H new ATOM 0 HE3 MET A 18 9.095 -5.677 4.232 1.00 3.89 H new ATOM 278 N LEU A 19 4.449 -3.192 -1.071 1.00 0.70 N ATOM 279 CA LEU A 19 3.200 -2.960 -1.844 1.00 0.65 C ATOM 280 C LEU A 19 3.522 -3.199 -3.315 1.00 0.58 C ATOM 281 O LEU A 19 2.735 -3.750 -4.060 1.00 0.64 O ATOM 282 CB LEU A 19 2.714 -1.521 -1.642 1.00 0.58 C ATOM 283 CG LEU A 19 1.186 -1.506 -1.563 1.00 0.70 C ATOM 284 CD1 LEU A 19 0.723 -0.274 -0.785 1.00 1.47 C ATOM 285 CD2 LEU A 19 0.600 -1.465 -2.977 1.00 1.88 C ATOM 0 H LEU A 19 4.977 -2.351 -0.839 1.00 0.70 H new ATOM 0 HA LEU A 19 2.411 -3.633 -1.508 1.00 0.65 H new ATOM 0 HB2 LEU A 19 3.140 -1.107 -0.728 1.00 0.58 H new ATOM 0 HB3 LEU A 19 3.053 -0.892 -2.466 1.00 0.58 H new ATOM 0 HG LEU A 19 0.843 -2.406 -1.053 1.00 0.70 H new ATOM 0 HD11 LEU A 19 -0.366 -0.266 -0.730 1.00 1.47 H new ATOM 0 HD12 LEU A 19 1.137 -0.304 0.223 1.00 1.47 H new ATOM 0 HD13 LEU A 19 1.067 0.627 -1.292 1.00 1.47 H new ATOM 0 HD21 LEU A 19 -0.488 -1.454 -2.920 1.00 1.88 H new ATOM 0 HD22 LEU A 19 0.945 -0.566 -3.488 1.00 1.88 H new ATOM 0 HD23 LEU A 19 0.925 -2.345 -3.531 1.00 1.88 H new ATOM 297 N VAL A 20 4.699 -2.799 -3.720 1.00 0.54 N ATOM 298 CA VAL A 20 5.127 -3.006 -5.127 1.00 0.56 C ATOM 299 C VAL A 20 5.391 -4.505 -5.367 1.00 0.59 C ATOM 300 O VAL A 20 5.487 -4.942 -6.497 1.00 0.65 O ATOM 301 CB VAL A 20 6.403 -2.194 -5.378 1.00 0.63 C ATOM 302 CG1 VAL A 20 6.880 -2.399 -6.814 1.00 0.76 C ATOM 303 CG2 VAL A 20 6.105 -0.708 -5.157 1.00 0.64 C ATOM 0 H VAL A 20 5.386 -2.333 -3.127 1.00 0.54 H new ATOM 0 HA VAL A 20 4.347 -2.675 -5.812 1.00 0.56 H new ATOM 0 HB VAL A 20 7.180 -2.527 -4.690 1.00 0.63 H new ATOM 0 HG11 VAL A 20 7.787 -1.818 -6.983 1.00 0.76 H new ATOM 0 HG12 VAL A 20 7.090 -3.456 -6.980 1.00 0.76 H new ATOM 0 HG13 VAL A 20 6.104 -2.070 -7.506 1.00 0.76 H new ATOM 0 HG21 VAL A 20 7.009 -0.125 -5.334 1.00 0.64 H new ATOM 0 HG22 VAL A 20 5.325 -0.387 -5.847 1.00 0.64 H new ATOM 0 HG23 VAL A 20 5.768 -0.553 -4.132 1.00 0.64 H new ATOM 313 N GLU A 21 5.500 -5.295 -4.318 1.00 0.60 N ATOM 314 CA GLU A 21 5.739 -6.758 -4.497 1.00 0.66 C ATOM 315 C GLU A 21 4.401 -7.433 -4.799 1.00 0.71 C ATOM 316 O GLU A 21 4.266 -8.181 -5.753 1.00 0.71 O ATOM 317 CB GLU A 21 6.333 -7.344 -3.213 1.00 0.81 C ATOM 318 CG GLU A 21 7.286 -8.487 -3.566 1.00 1.27 C ATOM 319 CD GLU A 21 7.320 -9.498 -2.418 1.00 1.82 C ATOM 320 OE1 GLU A 21 6.466 -10.370 -2.399 1.00 2.83 O ATOM 321 OE2 GLU A 21 8.198 -9.384 -1.579 1.00 2.63 O ATOM 0 H GLU A 21 5.433 -4.984 -3.349 1.00 0.60 H new ATOM 0 HA GLU A 21 6.437 -6.926 -5.317 1.00 0.66 H new ATOM 0 HB2 GLU A 21 6.866 -6.570 -2.660 1.00 0.81 H new ATOM 0 HB3 GLU A 21 5.536 -7.708 -2.564 1.00 0.81 H new ATOM 0 HG2 GLU A 21 6.961 -8.975 -4.485 1.00 1.27 H new ATOM 0 HG3 GLU A 21 8.287 -8.096 -3.750 1.00 1.27 H new ATOM 328 N LEU A 22 3.397 -7.150 -4.001 1.00 0.88 N ATOM 329 CA LEU A 22 2.047 -7.743 -4.242 1.00 1.08 C ATOM 330 C LEU A 22 1.573 -7.264 -5.630 1.00 1.04 C ATOM 331 O LEU A 22 0.912 -7.983 -6.354 1.00 1.12 O ATOM 332 CB LEU A 22 1.124 -7.328 -3.050 1.00 1.54 C ATOM 333 CG LEU A 22 -0.285 -6.823 -3.448 1.00 1.23 C ATOM 334 CD1 LEU A 22 -0.181 -5.473 -4.160 1.00 2.29 C ATOM 335 CD2 LEU A 22 -1.003 -7.843 -4.343 1.00 1.59 C ATOM 0 H LEU A 22 3.458 -6.532 -3.192 1.00 0.88 H new ATOM 0 HA LEU A 22 2.040 -8.833 -4.269 1.00 1.08 H new ATOM 0 HB2 LEU A 22 1.011 -8.184 -2.385 1.00 1.54 H new ATOM 0 HB3 LEU A 22 1.625 -6.545 -2.480 1.00 1.54 H new ATOM 0 HG LEU A 22 -0.872 -6.699 -2.538 1.00 1.23 H new ATOM 0 HD11 LEU A 22 -1.178 -5.129 -4.435 1.00 2.29 H new ATOM 0 HD12 LEU A 22 0.284 -4.745 -3.494 1.00 2.29 H new ATOM 0 HD13 LEU A 22 0.426 -5.582 -5.059 1.00 2.29 H new ATOM 0 HD21 LEU A 22 -1.990 -7.464 -4.608 1.00 1.59 H new ATOM 0 HD22 LEU A 22 -0.421 -8.004 -5.250 1.00 1.59 H new ATOM 0 HD23 LEU A 22 -1.109 -8.786 -3.807 1.00 1.59 H new ATOM 347 N ALA A 23 1.949 -6.065 -6.009 1.00 1.00 N ATOM 348 CA ALA A 23 1.572 -5.545 -7.356 1.00 1.11 C ATOM 349 C ALA A 23 2.500 -6.181 -8.399 1.00 1.00 C ATOM 350 O ALA A 23 2.136 -6.360 -9.545 1.00 1.16 O ATOM 351 CB ALA A 23 1.731 -4.022 -7.384 1.00 1.23 C ATOM 0 H ALA A 23 2.502 -5.425 -5.439 1.00 1.00 H new ATOM 0 HA ALA A 23 0.534 -5.795 -7.577 1.00 1.11 H new ATOM 0 HB1 ALA A 23 1.455 -3.645 -8.369 1.00 1.23 H new ATOM 0 HB2 ALA A 23 1.083 -3.575 -6.630 1.00 1.23 H new ATOM 0 HB3 ALA A 23 2.768 -3.760 -7.173 1.00 1.23 H new ATOM 357 N ASN A 24 3.692 -6.552 -7.991 1.00 0.83 N ATOM 358 CA ASN A 24 4.649 -7.209 -8.925 1.00 0.87 C ATOM 359 C ASN A 24 4.186 -8.647 -9.213 1.00 0.89 C ATOM 360 O ASN A 24 4.751 -9.310 -10.057 1.00 1.04 O ATOM 361 CB ASN A 24 6.040 -7.245 -8.290 1.00 0.87 C ATOM 362 CG ASN A 24 6.820 -5.991 -8.688 1.00 1.72 C ATOM 363 OD1 ASN A 24 6.625 -5.455 -9.761 1.00 2.40 O ATOM 364 ND2 ASN A 24 7.702 -5.497 -7.862 1.00 2.74 N ATOM 0 H ASN A 24 4.041 -6.424 -7.041 1.00 0.83 H new ATOM 0 HA ASN A 24 4.686 -6.645 -9.857 1.00 0.87 H new ATOM 0 HB2 ASN A 24 5.954 -7.302 -7.205 1.00 0.87 H new ATOM 0 HB3 ASN A 24 6.576 -8.137 -8.615 1.00 0.87 H new ATOM 0 HD21 ASN A 24 8.228 -4.661 -8.117 1.00 2.74 H new ATOM 0 HD22 ASN A 24 7.865 -5.947 -6.961 1.00 2.74 H new ATOM 371 N PHE A 25 3.161 -9.121 -8.504 1.00 0.85 N ATOM 372 CA PHE A 25 2.599 -10.511 -8.690 1.00 0.95 C ATOM 373 C PHE A 25 2.782 -11.013 -10.132 1.00 1.07 C ATOM 374 O PHE A 25 3.224 -12.122 -10.363 1.00 1.28 O ATOM 375 CB PHE A 25 1.095 -10.443 -8.379 1.00 0.89 C ATOM 376 CG PHE A 25 0.803 -11.012 -7.010 1.00 1.02 C ATOM 377 CD1 PHE A 25 1.552 -10.606 -5.900 1.00 1.78 C ATOM 378 CD2 PHE A 25 -0.234 -11.938 -6.854 1.00 2.35 C ATOM 379 CE1 PHE A 25 1.263 -11.126 -4.634 1.00 1.91 C ATOM 380 CE2 PHE A 25 -0.522 -12.460 -5.589 1.00 2.48 C ATOM 381 CZ PHE A 25 0.225 -12.053 -4.477 1.00 1.46 C ATOM 0 H PHE A 25 2.682 -8.579 -7.785 1.00 0.85 H new ATOM 0 HA PHE A 25 3.125 -11.200 -8.029 1.00 0.95 H new ATOM 0 HB2 PHE A 25 0.756 -9.408 -8.427 1.00 0.89 H new ATOM 0 HB3 PHE A 25 0.538 -10.997 -9.134 1.00 0.89 H new ATOM 0 HD1 PHE A 25 2.353 -9.892 -6.021 1.00 1.78 H new ATOM 0 HD2 PHE A 25 -0.812 -12.250 -7.711 1.00 2.35 H new ATOM 0 HE1 PHE A 25 1.841 -10.812 -3.777 1.00 1.91 H new ATOM 0 HE2 PHE A 25 -1.321 -13.177 -5.470 1.00 2.48 H new ATOM 0 HZ PHE A 25 0.001 -12.453 -3.499 1.00 1.46 H new ATOM 391 N GLU A 26 2.461 -10.184 -11.094 1.00 1.09 N ATOM 392 CA GLU A 26 2.620 -10.571 -12.537 1.00 1.27 C ATOM 393 C GLU A 26 2.034 -11.966 -12.806 1.00 1.33 C ATOM 394 O GLU A 26 2.464 -12.663 -13.706 1.00 1.63 O ATOM 395 CB GLU A 26 4.107 -10.573 -12.897 1.00 1.47 C ATOM 396 CG GLU A 26 4.266 -10.407 -14.410 1.00 2.22 C ATOM 397 CD GLU A 26 5.729 -10.631 -14.797 1.00 2.48 C ATOM 398 OE1 GLU A 26 6.548 -9.798 -14.445 1.00 2.72 O ATOM 399 OE2 GLU A 26 6.005 -11.630 -15.441 1.00 3.40 O ATOM 0 H GLU A 26 2.092 -9.245 -10.943 1.00 1.09 H new ATOM 0 HA GLU A 26 2.081 -9.847 -13.148 1.00 1.27 H new ATOM 0 HB2 GLU A 26 4.619 -9.764 -12.376 1.00 1.47 H new ATOM 0 HB3 GLU A 26 4.570 -11.505 -12.572 1.00 1.47 H new ATOM 0 HG2 GLU A 26 3.627 -11.118 -14.934 1.00 2.22 H new ATOM 0 HG3 GLU A 26 3.947 -9.410 -14.713 1.00 2.22 H new ATOM 406 N LYS A 27 1.061 -12.374 -12.030 1.00 1.30 N ATOM 407 CA LYS A 27 0.451 -13.720 -12.234 1.00 1.47 C ATOM 408 C LYS A 27 -1.010 -13.685 -11.780 1.00 1.48 C ATOM 409 O LYS A 27 -1.921 -13.729 -12.587 1.00 1.58 O ATOM 410 CB LYS A 27 1.226 -14.761 -11.412 1.00 1.79 C ATOM 411 CG LYS A 27 1.508 -15.997 -12.271 1.00 2.12 C ATOM 412 CD LYS A 27 2.351 -16.991 -11.470 1.00 2.82 C ATOM 413 CE LYS A 27 2.416 -18.326 -12.217 1.00 3.27 C ATOM 414 NZ LYS A 27 3.592 -19.108 -11.740 1.00 4.08 N ATOM 0 H LYS A 27 0.664 -11.831 -11.264 1.00 1.30 H new ATOM 0 HA LYS A 27 0.496 -13.990 -13.289 1.00 1.47 H new ATOM 0 HB2 LYS A 27 2.163 -14.333 -11.057 1.00 1.79 H new ATOM 0 HB3 LYS A 27 0.650 -15.043 -10.531 1.00 1.79 H new ATOM 0 HG2 LYS A 27 0.571 -16.462 -12.577 1.00 2.12 H new ATOM 0 HG3 LYS A 27 2.033 -15.709 -13.181 1.00 2.12 H new ATOM 0 HD2 LYS A 27 3.356 -16.596 -11.323 1.00 2.82 H new ATOM 0 HD3 LYS A 27 1.918 -17.137 -10.481 1.00 2.82 H new ATOM 0 HE2 LYS A 27 1.499 -18.892 -12.052 1.00 3.27 H new ATOM 0 HE3 LYS A 27 2.494 -18.151 -13.290 1.00 3.27 H new ATOM 0 HZ1 LYS A 27 3.635 -20.014 -12.248 1.00 4.08 H new ATOM 0 HZ2 LYS A 27 4.463 -18.569 -11.919 1.00 4.08 H new ATOM 0 HZ3 LYS A 27 3.499 -19.287 -10.720 1.00 4.08 H new ATOM 428 N ASN A 28 -1.238 -13.597 -10.494 1.00 1.55 N ATOM 429 CA ASN A 28 -2.636 -13.549 -9.978 1.00 1.77 C ATOM 430 C ASN A 28 -3.198 -12.140 -10.177 1.00 1.66 C ATOM 431 O ASN A 28 -4.390 -11.956 -10.341 1.00 2.00 O ATOM 432 CB ASN A 28 -2.643 -13.900 -8.486 1.00 1.98 C ATOM 433 CG ASN A 28 -3.889 -14.724 -8.159 1.00 2.59 C ATOM 434 OD1 ASN A 28 -4.370 -15.476 -8.984 1.00 3.18 O ATOM 435 ND2 ASN A 28 -4.436 -14.616 -6.979 1.00 3.39 N ATOM 0 H ASN A 28 -0.512 -13.556 -9.778 1.00 1.55 H new ATOM 0 HA ASN A 28 -3.252 -14.267 -10.519 1.00 1.77 H new ATOM 0 HB2 ASN A 28 -1.745 -14.463 -8.230 1.00 1.98 H new ATOM 0 HB3 ASN A 28 -2.630 -12.989 -7.888 1.00 1.98 H new ATOM 0 HD21 ASN A 28 -5.266 -15.162 -6.750 1.00 3.39 H new ATOM 0 HD22 ASN A 28 -4.033 -13.985 -6.286 1.00 3.39 H new ATOM 442 N VAL A 29 -2.346 -11.144 -10.166 1.00 1.44 N ATOM 443 CA VAL A 29 -2.817 -9.745 -10.355 1.00 1.49 C ATOM 444 C VAL A 29 -2.724 -9.382 -11.839 1.00 1.94 C ATOM 445 O VAL A 29 -3.547 -8.654 -12.361 1.00 2.89 O ATOM 446 CB VAL A 29 -1.934 -8.809 -9.528 1.00 1.00 C ATOM 447 CG1 VAL A 29 -2.476 -7.385 -9.610 1.00 1.23 C ATOM 448 CG2 VAL A 29 -1.944 -9.262 -8.068 1.00 0.95 C ATOM 0 H VAL A 29 -1.340 -11.245 -10.033 1.00 1.44 H new ATOM 0 HA VAL A 29 -3.852 -9.646 -10.028 1.00 1.49 H new ATOM 0 HB VAL A 29 -0.917 -8.836 -9.919 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -1.845 -6.721 -9.020 1.00 1.23 H new ATOM 0 HG12 VAL A 29 -2.478 -7.056 -10.649 1.00 1.23 H new ATOM 0 HG13 VAL A 29 -3.493 -7.360 -9.220 1.00 1.23 H new ATOM 0 HG21 VAL A 29 -1.315 -8.597 -7.476 1.00 0.95 H new ATOM 0 HG22 VAL A 29 -2.964 -9.233 -7.685 1.00 0.95 H new ATOM 0 HG23 VAL A 29 -1.560 -10.280 -8.000 1.00 0.95 H new ATOM 496 N ILE A 33 -6.448 -8.294 -14.676 1.00 2.62 N ATOM 497 CA ILE A 33 -6.571 -7.113 -13.769 1.00 1.44 C ATOM 498 C ILE A 33 -7.958 -7.073 -13.112 1.00 2.25 C ATOM 499 O ILE A 33 -8.926 -7.603 -13.621 1.00 3.97 O ATOM 500 CB ILE A 33 -6.342 -5.818 -14.565 1.00 2.15 C ATOM 501 CG1 ILE A 33 -4.979 -5.864 -15.283 1.00 2.53 C ATOM 502 CG2 ILE A 33 -6.367 -4.617 -13.613 1.00 3.16 C ATOM 503 CD1 ILE A 33 -3.846 -6.072 -14.269 1.00 2.49 C ATOM 0 HA ILE A 33 -5.817 -7.201 -12.987 1.00 1.44 H new ATOM 0 HB ILE A 33 -7.135 -5.720 -15.307 1.00 2.15 H new ATOM 0 HG12 ILE A 33 -4.973 -6.672 -16.015 1.00 2.53 H new ATOM 0 HG13 ILE A 33 -4.819 -4.936 -15.832 1.00 2.53 H new ATOM 0 HG21 ILE A 33 -6.204 -3.700 -14.180 1.00 3.16 H new ATOM 0 HG22 ILE A 33 -7.335 -4.568 -13.114 1.00 3.16 H new ATOM 0 HG23 ILE A 33 -5.580 -4.727 -12.867 1.00 3.16 H new ATOM 0 HD11 ILE A 33 -2.890 -6.102 -14.792 1.00 2.49 H new ATOM 0 HD12 ILE A 33 -3.842 -5.249 -13.554 1.00 2.49 H new ATOM 0 HD13 ILE A 33 -4.000 -7.012 -13.740 1.00 2.49 H new ATOM 515 N HIS A 34 -8.034 -6.436 -11.978 1.00 1.61 N ATOM 516 CA HIS A 34 -9.321 -6.318 -11.236 1.00 2.27 C ATOM 517 C HIS A 34 -9.082 -5.376 -10.053 1.00 1.80 C ATOM 518 O HIS A 34 -9.871 -4.496 -9.767 1.00 2.41 O ATOM 519 CB HIS A 34 -9.771 -7.701 -10.738 1.00 3.14 C ATOM 520 CG HIS A 34 -8.712 -8.309 -9.857 1.00 3.30 C ATOM 521 ND1 HIS A 34 -7.440 -8.597 -10.320 1.00 3.72 N ATOM 522 CD2 HIS A 34 -8.723 -8.681 -8.535 1.00 4.20 C ATOM 523 CE1 HIS A 34 -6.745 -9.117 -9.295 1.00 4.46 C ATOM 524 NE2 HIS A 34 -7.479 -9.192 -8.183 1.00 4.80 N ATOM 0 H HIS A 34 -7.241 -5.982 -11.524 1.00 1.61 H new ATOM 0 HA HIS A 34 -10.106 -5.925 -11.882 1.00 2.27 H new ATOM 0 HB2 HIS A 34 -10.706 -7.609 -10.185 1.00 3.14 H new ATOM 0 HB3 HIS A 34 -9.966 -8.355 -11.588 1.00 3.14 H new ATOM 0 HD2 HIS A 34 -9.569 -8.590 -7.870 1.00 4.20 H new ATOM 0 HE1 HIS A 34 -5.715 -9.436 -9.363 1.00 4.46 H new ATOM 0 HE2 HIS A 34 -7.190 -9.547 -7.272 1.00 4.80 H new ATOM 532 N LYS A 35 -7.967 -5.546 -9.392 1.00 1.17 N ATOM 533 CA LYS A 35 -7.606 -4.666 -8.249 1.00 0.95 C ATOM 534 C LYS A 35 -6.104 -4.333 -8.331 1.00 0.78 C ATOM 535 O LYS A 35 -5.503 -3.899 -7.368 1.00 0.82 O ATOM 536 CB LYS A 35 -7.904 -5.387 -6.931 1.00 1.30 C ATOM 537 CG LYS A 35 -9.410 -5.632 -6.813 1.00 2.17 C ATOM 538 CD LYS A 35 -10.140 -4.291 -6.695 1.00 3.74 C ATOM 539 CE LYS A 35 -11.615 -4.537 -6.373 1.00 4.80 C ATOM 540 NZ LYS A 35 -12.367 -4.772 -7.639 1.00 5.80 N ATOM 0 H LYS A 35 -7.281 -6.271 -9.602 1.00 1.17 H new ATOM 0 HA LYS A 35 -8.190 -3.747 -8.291 1.00 0.95 H new ATOM 0 HB2 LYS A 35 -7.366 -6.334 -6.893 1.00 1.30 H new ATOM 0 HB3 LYS A 35 -7.555 -4.788 -6.090 1.00 1.30 H new ATOM 0 HG2 LYS A 35 -9.769 -6.178 -7.685 1.00 2.17 H new ATOM 0 HG3 LYS A 35 -9.621 -6.251 -5.941 1.00 2.17 H new ATOM 0 HD2 LYS A 35 -9.683 -3.684 -5.913 1.00 3.74 H new ATOM 0 HD3 LYS A 35 -10.049 -3.732 -7.627 1.00 3.74 H new ATOM 0 HE2 LYS A 35 -11.715 -5.398 -5.712 1.00 4.80 H new ATOM 0 HE3 LYS A 35 -12.031 -3.679 -5.844 1.00 4.80 H new ATOM 0 HZ1 LYS A 35 -13.098 -4.040 -7.750 1.00 5.80 H new ATOM 0 HZ2 LYS A 35 -11.711 -4.731 -8.445 1.00 5.80 H new ATOM 0 HZ3 LYS A 35 -12.817 -5.709 -7.606 1.00 5.80 H new ATOM 554 N TYR A 36 -5.497 -4.535 -9.484 1.00 0.73 N ATOM 555 CA TYR A 36 -4.046 -4.239 -9.651 1.00 0.66 C ATOM 556 C TYR A 36 -3.815 -2.731 -9.498 1.00 0.61 C ATOM 557 O TYR A 36 -2.872 -2.305 -8.859 1.00 0.69 O ATOM 558 CB TYR A 36 -3.614 -4.711 -11.051 1.00 0.73 C ATOM 559 CG TYR A 36 -2.148 -4.414 -11.300 1.00 0.85 C ATOM 560 CD1 TYR A 36 -1.193 -4.633 -10.297 1.00 2.15 C ATOM 561 CD2 TYR A 36 -1.748 -3.921 -12.547 1.00 1.63 C ATOM 562 CE1 TYR A 36 0.156 -4.354 -10.541 1.00 2.37 C ATOM 563 CE2 TYR A 36 -0.397 -3.642 -12.790 1.00 1.66 C ATOM 564 CZ TYR A 36 0.554 -3.858 -11.787 1.00 1.37 C ATOM 565 OH TYR A 36 1.885 -3.584 -12.028 1.00 1.68 O ATOM 0 H TYR A 36 -5.957 -4.896 -10.320 1.00 0.73 H new ATOM 0 HA TYR A 36 -3.458 -4.758 -8.894 1.00 0.66 H new ATOM 0 HB2 TYR A 36 -3.793 -5.782 -11.148 1.00 0.73 H new ATOM 0 HB3 TYR A 36 -4.222 -4.216 -11.808 1.00 0.73 H new ATOM 0 HD1 TYR A 36 -1.499 -5.017 -9.335 1.00 2.15 H new ATOM 0 HD2 TYR A 36 -2.481 -3.756 -13.322 1.00 1.63 H new ATOM 0 HE1 TYR A 36 0.890 -4.522 -9.767 1.00 2.37 H new ATOM 0 HE2 TYR A 36 -0.089 -3.260 -13.752 1.00 1.66 H new ATOM 0 HH TYR A 36 1.989 -3.248 -12.943 1.00 1.68 H new ATOM 575 N ASN A 37 -4.675 -1.927 -10.071 1.00 0.58 N ATOM 576 CA ASN A 37 -4.518 -0.445 -9.951 1.00 0.61 C ATOM 577 C ASN A 37 -4.622 -0.029 -8.475 1.00 0.54 C ATOM 578 O ASN A 37 -4.209 1.051 -8.100 1.00 0.57 O ATOM 579 CB ASN A 37 -5.620 0.251 -10.753 1.00 0.73 C ATOM 580 CG ASN A 37 -5.300 0.163 -12.245 1.00 1.69 C ATOM 581 OD1 ASN A 37 -4.250 0.593 -12.681 1.00 2.72 O ATOM 582 ND2 ASN A 37 -6.167 -0.381 -13.055 1.00 2.69 N ATOM 0 H ASN A 37 -5.480 -2.233 -10.617 1.00 0.58 H new ATOM 0 HA ASN A 37 -3.542 -0.154 -10.340 1.00 0.61 H new ATOM 0 HB2 ASN A 37 -6.583 -0.217 -10.549 1.00 0.73 H new ATOM 0 HB3 ASN A 37 -5.702 1.295 -10.449 1.00 0.73 H new ATOM 0 HD21 ASN A 37 -5.963 -0.445 -14.052 1.00 2.69 H new ATOM 0 HD22 ASN A 37 -7.049 -0.742 -12.691 1.00 2.69 H new ATOM 589 N ALA A 38 -5.175 -0.875 -7.639 1.00 0.54 N ATOM 590 CA ALA A 38 -5.314 -0.538 -6.190 1.00 0.55 C ATOM 591 C ALA A 38 -3.938 -0.505 -5.527 1.00 0.44 C ATOM 592 O ALA A 38 -3.691 0.257 -4.613 1.00 0.45 O ATOM 593 CB ALA A 38 -6.145 -1.629 -5.510 1.00 0.66 C ATOM 0 H ALA A 38 -5.538 -1.791 -7.902 1.00 0.54 H new ATOM 0 HA ALA A 38 -5.793 0.436 -6.093 1.00 0.55 H new ATOM 0 HB1 ALA A 38 -6.255 -1.396 -4.451 1.00 0.66 H new ATOM 0 HB2 ALA A 38 -7.130 -1.679 -5.974 1.00 0.66 H new ATOM 0 HB3 ALA A 38 -5.643 -2.590 -5.620 1.00 0.66 H new ATOM 599 N TYR A 39 -3.058 -1.355 -5.965 1.00 0.48 N ATOM 600 CA TYR A 39 -1.692 -1.436 -5.354 1.00 0.51 C ATOM 601 C TYR A 39 -0.758 -0.443 -6.033 1.00 0.47 C ATOM 602 O TYR A 39 0.184 0.040 -5.438 1.00 0.48 O ATOM 603 CB TYR A 39 -1.123 -2.857 -5.523 1.00 0.69 C ATOM 604 CG TYR A 39 -2.247 -3.872 -5.528 1.00 0.73 C ATOM 605 CD1 TYR A 39 -3.178 -3.881 -4.486 1.00 1.58 C ATOM 606 CD2 TYR A 39 -2.365 -4.779 -6.582 1.00 1.73 C ATOM 607 CE1 TYR A 39 -4.229 -4.801 -4.496 1.00 1.66 C ATOM 608 CE2 TYR A 39 -3.413 -5.701 -6.595 1.00 1.73 C ATOM 609 CZ TYR A 39 -4.348 -5.714 -5.552 1.00 0.87 C ATOM 610 OH TYR A 39 -5.386 -6.624 -5.564 1.00 0.97 O ATOM 0 H TYR A 39 -3.222 -2.009 -6.730 1.00 0.48 H new ATOM 0 HA TYR A 39 -1.770 -1.197 -4.293 1.00 0.51 H new ATOM 0 HB2 TYR A 39 -0.559 -2.923 -6.454 1.00 0.69 H new ATOM 0 HB3 TYR A 39 -0.428 -3.077 -4.713 1.00 0.69 H new ATOM 0 HD1 TYR A 39 -3.085 -3.176 -3.673 1.00 1.58 H new ATOM 0 HD2 TYR A 39 -1.646 -4.768 -7.387 1.00 1.73 H new ATOM 0 HE1 TYR A 39 -4.949 -4.809 -3.691 1.00 1.66 H new ATOM 0 HE2 TYR A 39 -3.503 -6.405 -7.409 1.00 1.73 H new ATOM 0 HH TYR A 39 -5.322 -7.182 -6.367 1.00 0.97 H new ATOM 620 N ARG A 40 -1.010 -0.142 -7.273 1.00 0.50 N ATOM 621 CA ARG A 40 -0.143 0.819 -8.001 1.00 0.52 C ATOM 622 C ARG A 40 -0.373 2.224 -7.437 1.00 0.49 C ATOM 623 O ARG A 40 0.552 2.999 -7.268 1.00 0.53 O ATOM 624 CB ARG A 40 -0.512 0.778 -9.483 1.00 0.61 C ATOM 625 CG ARG A 40 0.747 0.951 -10.341 1.00 0.94 C ATOM 626 CD ARG A 40 1.382 2.320 -10.073 1.00 1.32 C ATOM 627 NE ARG A 40 1.866 2.905 -11.362 1.00 1.90 N ATOM 628 CZ ARG A 40 2.197 4.178 -11.459 1.00 3.01 C ATOM 629 NH1 ARG A 40 2.116 4.991 -10.431 1.00 4.21 N ATOM 630 NH2 ARG A 40 2.615 4.641 -12.606 1.00 3.67 N ATOM 0 H ARG A 40 -1.784 -0.523 -7.817 1.00 0.50 H new ATOM 0 HA ARG A 40 0.908 0.557 -7.881 1.00 0.52 H new ATOM 0 HB2 ARG A 40 -0.996 -0.169 -9.720 1.00 0.61 H new ATOM 0 HB3 ARG A 40 -1.228 1.568 -9.710 1.00 0.61 H new ATOM 0 HG2 ARG A 40 1.462 0.159 -10.116 1.00 0.94 H new ATOM 0 HG3 ARG A 40 0.492 0.860 -11.397 1.00 0.94 H new ATOM 0 HD2 ARG A 40 0.654 2.986 -9.609 1.00 1.32 H new ATOM 0 HD3 ARG A 40 2.212 2.218 -9.373 1.00 1.32 H new ATOM 0 HE ARG A 40 1.942 2.306 -12.184 1.00 1.90 H new ATOM 0 HH11 ARG A 40 1.791 4.642 -9.529 1.00 4.21 H new ATOM 0 HH12 ARG A 40 2.379 5.971 -10.534 1.00 4.21 H new ATOM 0 HH21 ARG A 40 2.682 4.020 -13.413 1.00 3.67 H new ATOM 0 HH22 ARG A 40 2.874 5.623 -12.695 1.00 3.67 H new ATOM 644 N LYS A 41 -1.605 2.551 -7.137 1.00 0.50 N ATOM 645 CA LYS A 41 -1.919 3.899 -6.580 1.00 0.54 C ATOM 646 C LYS A 41 -1.612 3.931 -5.080 1.00 0.50 C ATOM 647 O LYS A 41 -1.087 4.902 -4.569 1.00 0.52 O ATOM 648 CB LYS A 41 -3.402 4.206 -6.800 1.00 0.61 C ATOM 649 CG LYS A 41 -3.647 4.520 -8.278 1.00 1.38 C ATOM 650 CD LYS A 41 -4.751 5.573 -8.401 1.00 1.53 C ATOM 651 CE LYS A 41 -5.578 5.303 -9.660 1.00 2.47 C ATOM 652 NZ LYS A 41 -6.985 5.738 -9.433 1.00 3.09 N ATOM 0 H LYS A 41 -2.411 1.937 -7.255 1.00 0.50 H new ATOM 0 HA LYS A 41 -1.308 4.646 -7.086 1.00 0.54 H new ATOM 0 HB2 LYS A 41 -4.010 3.355 -6.493 1.00 0.61 H new ATOM 0 HB3 LYS A 41 -3.704 5.052 -6.183 1.00 0.61 H new ATOM 0 HG2 LYS A 41 -2.729 4.884 -8.740 1.00 1.38 H new ATOM 0 HG3 LYS A 41 -3.934 3.613 -8.811 1.00 1.38 H new ATOM 0 HD2 LYS A 41 -5.392 5.547 -7.520 1.00 1.53 H new ATOM 0 HD3 LYS A 41 -4.313 6.570 -8.448 1.00 1.53 H new ATOM 0 HE2 LYS A 41 -5.153 5.839 -10.509 1.00 2.47 H new ATOM 0 HE3 LYS A 41 -5.549 4.242 -9.906 1.00 2.47 H new ATOM 0 HZ1 LYS A 41 -7.547 5.555 -10.288 1.00 3.09 H new ATOM 0 HZ2 LYS A 41 -7.388 5.208 -8.634 1.00 3.09 H new ATOM 0 HZ3 LYS A 41 -7.003 6.755 -9.218 1.00 3.09 H new ATOM 666 N ALA A 42 -1.942 2.878 -4.367 1.00 0.50 N ATOM 667 CA ALA A 42 -1.676 2.854 -2.894 1.00 0.54 C ATOM 668 C ALA A 42 -0.185 3.028 -2.627 1.00 0.49 C ATOM 669 O ALA A 42 0.222 3.905 -1.903 1.00 0.58 O ATOM 670 CB ALA A 42 -2.126 1.517 -2.306 1.00 0.62 C ATOM 0 H ALA A 42 -2.382 2.038 -4.741 1.00 0.50 H new ATOM 0 HA ALA A 42 -2.230 3.670 -2.429 1.00 0.54 H new ATOM 0 HB1 ALA A 42 -1.929 1.506 -1.234 1.00 0.62 H new ATOM 0 HB2 ALA A 42 -3.194 1.384 -2.481 1.00 0.62 H new ATOM 0 HB3 ALA A 42 -1.576 0.706 -2.784 1.00 0.62 H new ATOM 676 N ALA A 43 0.625 2.186 -3.197 1.00 0.66 N ATOM 677 CA ALA A 43 2.098 2.274 -2.976 1.00 0.70 C ATOM 678 C ALA A 43 2.628 3.645 -3.409 1.00 0.69 C ATOM 679 O ALA A 43 3.537 4.182 -2.803 1.00 0.79 O ATOM 680 CB ALA A 43 2.777 1.184 -3.795 1.00 0.80 C ATOM 0 H ALA A 43 0.329 1.430 -3.815 1.00 0.66 H new ATOM 0 HA ALA A 43 2.312 2.142 -1.915 1.00 0.70 H new ATOM 0 HB1 ALA A 43 3.855 1.234 -3.645 1.00 0.80 H new ATOM 0 HB2 ALA A 43 2.411 0.208 -3.476 1.00 0.80 H new ATOM 0 HB3 ALA A 43 2.551 1.328 -4.851 1.00 0.80 H new ATOM 686 N SER A 44 2.082 4.207 -4.458 1.00 0.67 N ATOM 687 CA SER A 44 2.570 5.536 -4.938 1.00 0.69 C ATOM 688 C SER A 44 2.362 6.611 -3.862 1.00 0.58 C ATOM 689 O SER A 44 3.085 7.590 -3.816 1.00 0.51 O ATOM 690 CB SER A 44 1.803 5.931 -6.200 1.00 0.79 C ATOM 691 OG SER A 44 2.318 7.161 -6.695 1.00 1.55 O ATOM 0 H SER A 44 1.320 3.803 -5.003 1.00 0.67 H new ATOM 0 HA SER A 44 3.635 5.459 -5.155 1.00 0.69 H new ATOM 0 HB2 SER A 44 1.899 5.152 -6.957 1.00 0.79 H new ATOM 0 HB3 SER A 44 0.741 6.031 -5.978 1.00 0.79 H new ATOM 0 HG SER A 44 1.830 7.417 -7.505 1.00 1.55 H new ATOM 697 N VAL A 45 1.372 6.457 -3.015 1.00 0.61 N ATOM 698 CA VAL A 45 1.115 7.496 -1.967 1.00 0.53 C ATOM 699 C VAL A 45 1.892 7.196 -0.672 1.00 0.47 C ATOM 700 O VAL A 45 2.186 8.105 0.076 1.00 0.56 O ATOM 701 CB VAL A 45 -0.396 7.572 -1.671 1.00 0.63 C ATOM 702 CG1 VAL A 45 -0.900 6.232 -1.142 1.00 0.74 C ATOM 703 CG2 VAL A 45 -0.677 8.657 -0.622 1.00 0.56 C ATOM 0 H VAL A 45 0.734 5.661 -3.004 1.00 0.61 H new ATOM 0 HA VAL A 45 1.463 8.456 -2.348 1.00 0.53 H new ATOM 0 HB VAL A 45 -0.913 7.816 -2.599 1.00 0.63 H new ATOM 0 HG11 VAL A 45 -1.968 6.300 -0.937 1.00 0.74 H new ATOM 0 HG12 VAL A 45 -0.722 5.457 -1.887 1.00 0.74 H new ATOM 0 HG13 VAL A 45 -0.370 5.981 -0.223 1.00 0.74 H new ATOM 0 HG21 VAL A 45 -1.748 8.701 -0.422 1.00 0.56 H new ATOM 0 HG22 VAL A 45 -0.145 8.419 0.299 1.00 0.56 H new ATOM 0 HG23 VAL A 45 -0.338 9.623 -0.998 1.00 0.56 H new ATOM 713 N ILE A 46 2.217 5.949 -0.387 1.00 0.57 N ATOM 714 CA ILE A 46 2.959 5.657 0.890 1.00 0.68 C ATOM 715 C ILE A 46 4.440 6.002 0.745 1.00 0.65 C ATOM 716 O ILE A 46 5.032 6.588 1.632 1.00 0.76 O ATOM 717 CB ILE A 46 2.863 4.179 1.295 1.00 1.03 C ATOM 718 CG1 ILE A 46 1.463 3.609 1.018 1.00 0.81 C ATOM 719 CG2 ILE A 46 3.177 4.058 2.795 1.00 2.10 C ATOM 720 CD1 ILE A 46 0.397 4.421 1.757 1.00 1.27 C ATOM 0 H ILE A 46 2.006 5.138 -0.969 1.00 0.57 H new ATOM 0 HA ILE A 46 2.490 6.271 1.659 1.00 0.68 H new ATOM 0 HB ILE A 46 3.579 3.609 0.704 1.00 1.03 H new ATOM 0 HG12 ILE A 46 1.263 3.625 -0.053 1.00 0.81 H new ATOM 0 HG13 ILE A 46 1.419 2.567 1.335 1.00 0.81 H new ATOM 0 HG21 ILE A 46 3.113 3.013 3.097 1.00 2.10 H new ATOM 0 HG22 ILE A 46 4.183 4.430 2.987 1.00 2.10 H new ATOM 0 HG23 ILE A 46 2.458 4.646 3.366 1.00 2.10 H new ATOM 0 HD11 ILE A 46 -0.588 4.003 1.549 1.00 1.27 H new ATOM 0 HD12 ILE A 46 0.589 4.382 2.829 1.00 1.27 H new ATOM 0 HD13 ILE A 46 0.430 5.457 1.420 1.00 1.27 H new ATOM 732 N ALA A 47 5.054 5.621 -0.352 1.00 0.64 N ATOM 733 CA ALA A 47 6.515 5.903 -0.547 1.00 0.69 C ATOM 734 C ALA A 47 6.811 7.385 -0.276 1.00 0.73 C ATOM 735 O ALA A 47 7.745 7.715 0.432 1.00 0.86 O ATOM 736 CB ALA A 47 6.912 5.532 -1.971 1.00 0.78 C ATOM 0 H ALA A 47 4.605 5.126 -1.123 1.00 0.64 H new ATOM 0 HA ALA A 47 7.097 5.306 0.155 1.00 0.69 H new ATOM 0 HB1 ALA A 47 7.973 5.735 -2.118 1.00 0.78 H new ATOM 0 HB2 ALA A 47 6.719 4.472 -2.138 1.00 0.78 H new ATOM 0 HB3 ALA A 47 6.328 6.123 -2.677 1.00 0.78 H new ATOM 742 N LYS A 48 5.998 8.275 -0.790 1.00 0.70 N ATOM 743 CA LYS A 48 6.210 9.726 -0.506 1.00 0.83 C ATOM 744 C LYS A 48 5.872 9.952 0.971 1.00 0.85 C ATOM 745 O LYS A 48 6.497 10.731 1.662 1.00 1.02 O ATOM 746 CB LYS A 48 5.280 10.568 -1.386 1.00 0.87 C ATOM 747 CG LYS A 48 5.460 10.167 -2.851 1.00 1.50 C ATOM 748 CD LYS A 48 5.063 11.338 -3.753 1.00 1.67 C ATOM 749 CE LYS A 48 6.309 12.152 -4.110 1.00 2.26 C ATOM 750 NZ LYS A 48 6.487 13.248 -3.117 1.00 3.43 N ATOM 0 H LYS A 48 5.202 8.060 -1.390 1.00 0.70 H new ATOM 0 HA LYS A 48 7.239 10.017 -0.718 1.00 0.83 H new ATOM 0 HB2 LYS A 48 4.243 10.421 -1.083 1.00 0.87 H new ATOM 0 HB3 LYS A 48 5.502 11.627 -1.258 1.00 0.87 H new ATOM 0 HG2 LYS A 48 6.496 9.886 -3.037 1.00 1.50 H new ATOM 0 HG3 LYS A 48 4.847 9.295 -3.078 1.00 1.50 H new ATOM 0 HD2 LYS A 48 4.586 10.967 -4.660 1.00 1.67 H new ATOM 0 HD3 LYS A 48 4.335 11.971 -3.246 1.00 1.67 H new ATOM 0 HE2 LYS A 48 7.188 11.507 -4.118 1.00 2.26 H new ATOM 0 HE3 LYS A 48 6.210 12.568 -5.113 1.00 2.26 H new ATOM 0 HZ1 LYS A 48 7.098 13.987 -3.521 1.00 3.43 H new ATOM 0 HZ2 LYS A 48 5.560 13.656 -2.881 1.00 3.43 H new ATOM 0 HZ3 LYS A 48 6.928 12.867 -2.255 1.00 3.43 H new ATOM 764 N TYR A 49 4.890 9.234 1.451 1.00 0.77 N ATOM 765 CA TYR A 49 4.472 9.323 2.881 1.00 0.88 C ATOM 766 C TYR A 49 5.670 8.963 3.776 1.00 0.88 C ATOM 767 O TYR A 49 6.556 8.260 3.331 1.00 0.93 O ATOM 768 CB TYR A 49 3.354 8.283 3.084 1.00 1.10 C ATOM 769 CG TYR A 49 2.341 8.720 4.113 1.00 0.92 C ATOM 770 CD1 TYR A 49 1.890 10.043 4.156 1.00 1.82 C ATOM 771 CD2 TYR A 49 1.844 7.783 5.029 1.00 1.70 C ATOM 772 CE1 TYR A 49 0.950 10.430 5.112 1.00 2.10 C ATOM 773 CE2 TYR A 49 0.899 8.172 5.984 1.00 1.70 C ATOM 774 CZ TYR A 49 0.454 9.497 6.027 1.00 1.39 C ATOM 775 OH TYR A 49 -0.478 9.881 6.969 1.00 1.81 O ATOM 0 H TYR A 49 4.347 8.573 0.896 1.00 0.77 H new ATOM 0 HA TYR A 49 4.127 10.326 3.134 1.00 0.88 H new ATOM 0 HB2 TYR A 49 2.850 8.106 2.134 1.00 1.10 H new ATOM 0 HB3 TYR A 49 3.795 7.335 3.392 1.00 1.10 H new ATOM 0 HD1 TYR A 49 2.269 10.766 3.449 1.00 1.82 H new ATOM 0 HD2 TYR A 49 2.191 6.761 4.998 1.00 1.70 H new ATOM 0 HE1 TYR A 49 0.605 11.453 5.145 1.00 2.10 H new ATOM 0 HE2 TYR A 49 0.513 7.449 6.688 1.00 1.70 H new ATOM 0 HH TYR A 49 -1.298 9.357 6.850 1.00 1.81 H new ATOM 785 N PRO A 50 5.679 9.419 5.023 1.00 1.00 N ATOM 786 CA PRO A 50 6.781 9.086 5.937 1.00 1.10 C ATOM 787 C PRO A 50 6.836 7.568 6.184 1.00 1.11 C ATOM 788 O PRO A 50 7.782 7.083 6.770 1.00 1.30 O ATOM 789 CB PRO A 50 6.473 9.847 7.235 1.00 1.26 C ATOM 790 CG PRO A 50 5.208 10.700 6.985 1.00 1.29 C ATOM 791 CD PRO A 50 4.640 10.292 5.618 1.00 1.17 C ATOM 0 HA PRO A 50 7.752 9.367 5.529 1.00 1.10 H new ATOM 0 HB2 PRO A 50 6.310 9.151 8.058 1.00 1.26 H new ATOM 0 HB3 PRO A 50 7.314 10.481 7.516 1.00 1.26 H new ATOM 0 HG2 PRO A 50 4.472 10.534 7.771 1.00 1.29 H new ATOM 0 HG3 PRO A 50 5.453 11.762 6.997 1.00 1.29 H new ATOM 0 HD2 PRO A 50 3.693 9.764 5.725 1.00 1.17 H new ATOM 0 HD3 PRO A 50 4.450 11.164 4.992 1.00 1.17 H new ATOM 799 N HIS A 51 5.840 6.809 5.737 1.00 1.02 N ATOM 800 CA HIS A 51 5.846 5.326 5.927 1.00 1.14 C ATOM 801 C HIS A 51 5.467 4.968 7.368 1.00 1.18 C ATOM 802 O HIS A 51 4.928 5.780 8.094 1.00 1.93 O ATOM 803 CB HIS A 51 7.220 4.721 5.578 1.00 1.68 C ATOM 804 CG HIS A 51 7.733 5.299 4.286 1.00 1.44 C ATOM 805 ND1 HIS A 51 8.704 6.288 4.253 1.00 2.30 N ATOM 806 CD2 HIS A 51 7.428 5.028 2.976 1.00 2.37 C ATOM 807 CE1 HIS A 51 8.947 6.572 2.960 1.00 2.83 C ATOM 808 NE2 HIS A 51 8.197 5.832 2.140 1.00 3.05 N ATOM 0 H HIS A 51 5.022 7.170 5.246 1.00 1.02 H new ATOM 0 HA HIS A 51 5.106 4.903 5.248 1.00 1.14 H new ATOM 0 HB2 HIS A 51 7.928 4.923 6.381 1.00 1.68 H new ATOM 0 HB3 HIS A 51 7.137 3.638 5.492 1.00 1.68 H new ATOM 0 HD1 HIS A 51 9.152 6.721 5.061 1.00 2.30 H new ATOM 0 HD2 HIS A 51 6.701 4.301 2.644 1.00 2.37 H new ATOM 0 HE1 HIS A 51 9.662 7.309 2.626 1.00 2.83 H new ATOM 816 N LYS A 52 5.740 3.742 7.771 1.00 1.01 N ATOM 817 CA LYS A 52 5.407 3.249 9.152 1.00 1.13 C ATOM 818 C LYS A 52 4.027 3.743 9.612 1.00 1.15 C ATOM 819 O LYS A 52 3.908 4.738 10.301 1.00 1.81 O ATOM 820 CB LYS A 52 6.487 3.681 10.158 1.00 1.61 C ATOM 821 CG LYS A 52 6.792 5.176 10.020 1.00 2.56 C ATOM 822 CD LYS A 52 7.761 5.601 11.126 1.00 2.91 C ATOM 823 CE LYS A 52 8.689 6.698 10.600 1.00 4.29 C ATOM 824 NZ LYS A 52 7.892 7.921 10.297 1.00 5.57 N ATOM 0 H LYS A 52 6.193 3.044 7.181 1.00 1.01 H new ATOM 0 HA LYS A 52 5.377 2.160 9.111 1.00 1.13 H new ATOM 0 HB2 LYS A 52 6.152 3.466 11.173 1.00 1.61 H new ATOM 0 HB3 LYS A 52 7.396 3.103 9.993 1.00 1.61 H new ATOM 0 HG2 LYS A 52 7.227 5.381 9.042 1.00 2.56 H new ATOM 0 HG3 LYS A 52 5.870 5.754 10.087 1.00 2.56 H new ATOM 0 HD2 LYS A 52 7.205 5.964 11.991 1.00 2.91 H new ATOM 0 HD3 LYS A 52 8.346 4.744 11.460 1.00 2.91 H new ATOM 0 HE2 LYS A 52 9.457 6.925 11.340 1.00 4.29 H new ATOM 0 HE3 LYS A 52 9.203 6.355 9.702 1.00 4.29 H new ATOM 0 HZ1 LYS A 52 8.534 8.707 10.070 1.00 5.57 H new ATOM 0 HZ2 LYS A 52 7.269 7.737 9.485 1.00 5.57 H new ATOM 0 HZ3 LYS A 52 7.316 8.174 11.125 1.00 5.57 H new ATOM 838 N ILE A 53 2.987 3.043 9.234 1.00 1.58 N ATOM 839 CA ILE A 53 1.611 3.452 9.642 1.00 2.03 C ATOM 840 C ILE A 53 1.260 2.790 10.977 1.00 1.97 C ATOM 841 O ILE A 53 1.172 1.580 11.072 1.00 2.15 O ATOM 842 CB ILE A 53 0.607 3.010 8.573 1.00 2.42 C ATOM 843 CG1 ILE A 53 1.039 3.549 7.198 1.00 2.24 C ATOM 844 CG2 ILE A 53 -0.788 3.538 8.923 1.00 3.38 C ATOM 845 CD1 ILE A 53 1.082 5.083 7.216 1.00 2.74 C ATOM 0 H ILE A 53 3.034 2.203 8.658 1.00 1.58 H new ATOM 0 HA ILE A 53 1.570 4.536 9.750 1.00 2.03 H new ATOM 0 HB ILE A 53 0.579 1.921 8.537 1.00 2.42 H new ATOM 0 HG12 ILE A 53 2.021 3.154 6.937 1.00 2.24 H new ATOM 0 HG13 ILE A 53 0.344 3.207 6.431 1.00 2.24 H new ATOM 0 HG21 ILE A 53 -1.499 3.221 8.160 1.00 3.38 H new ATOM 0 HG22 ILE A 53 -1.095 3.142 9.891 1.00 3.38 H new ATOM 0 HG23 ILE A 53 -0.764 4.627 8.967 1.00 3.38 H new ATOM 0 HD11 ILE A 53 1.389 5.450 6.237 1.00 2.74 H new ATOM 0 HD12 ILE A 53 0.092 5.472 7.455 1.00 2.74 H new ATOM 0 HD13 ILE A 53 1.795 5.418 7.969 1.00 2.74 H new ATOM 857 N LYS A 54 1.060 3.575 12.004 1.00 1.91 N ATOM 858 CA LYS A 54 0.715 2.998 13.337 1.00 1.97 C ATOM 859 C LYS A 54 -0.792 2.729 13.411 1.00 2.00 C ATOM 860 O LYS A 54 -1.237 1.863 14.141 1.00 2.40 O ATOM 861 CB LYS A 54 1.115 3.978 14.444 1.00 2.20 C ATOM 862 CG LYS A 54 0.507 5.355 14.163 1.00 3.49 C ATOM 863 CD LYS A 54 0.340 6.116 15.479 1.00 4.01 C ATOM 864 CE LYS A 54 -0.980 5.713 16.140 1.00 5.40 C ATOM 865 NZ LYS A 54 -0.817 5.719 17.621 1.00 5.60 N ATOM 0 H LYS A 54 1.121 4.593 11.977 1.00 1.91 H new ATOM 0 HA LYS A 54 1.256 2.061 13.471 1.00 1.97 H new ATOM 0 HB2 LYS A 54 0.771 3.609 15.410 1.00 2.20 H new ATOM 0 HB3 LYS A 54 2.201 4.054 14.500 1.00 2.20 H new ATOM 0 HG2 LYS A 54 1.149 5.917 13.485 1.00 3.49 H new ATOM 0 HG3 LYS A 54 -0.458 5.244 13.669 1.00 3.49 H new ATOM 0 HD2 LYS A 54 1.174 5.897 16.146 1.00 4.01 H new ATOM 0 HD3 LYS A 54 0.353 7.190 15.294 1.00 4.01 H new ATOM 0 HE2 LYS A 54 -1.771 6.404 15.848 1.00 5.40 H new ATOM 0 HE3 LYS A 54 -1.281 4.722 15.801 1.00 5.40 H new ATOM 0 HZ1 LYS A 54 -1.714 5.445 18.070 1.00 5.60 H new ATOM 0 HZ2 LYS A 54 -0.074 5.043 17.891 1.00 5.60 H new ATOM 0 HZ3 LYS A 54 -0.549 6.673 17.937 1.00 5.60 H new ATOM 879 N SER A 55 -1.578 3.463 12.662 1.00 1.94 N ATOM 880 CA SER A 55 -3.056 3.253 12.689 1.00 2.08 C ATOM 881 C SER A 55 -3.594 3.226 11.256 1.00 1.95 C ATOM 882 O SER A 55 -3.123 3.945 10.394 1.00 2.75 O ATOM 883 CB SER A 55 -3.720 4.393 13.461 1.00 2.31 C ATOM 884 OG SER A 55 -5.100 4.100 13.635 1.00 3.61 O ATOM 0 H SER A 55 -1.258 4.199 12.033 1.00 1.94 H new ATOM 0 HA SER A 55 -3.279 2.305 13.179 1.00 2.08 H new ATOM 0 HB2 SER A 55 -3.238 4.520 14.430 1.00 2.31 H new ATOM 0 HB3 SER A 55 -3.601 5.332 12.920 1.00 2.31 H new ATOM 0 HG SER A 55 -5.529 4.828 14.131 1.00 3.61 H new ATOM 890 N GLY A 56 -4.576 2.402 11.000 1.00 1.98 N ATOM 891 CA GLY A 56 -5.156 2.317 9.626 1.00 1.92 C ATOM 892 C GLY A 56 -5.780 3.662 9.230 1.00 1.54 C ATOM 893 O GLY A 56 -5.991 3.931 8.063 1.00 1.56 O ATOM 0 H GLY A 56 -5.004 1.781 11.687 1.00 1.98 H new ATOM 0 HA2 GLY A 56 -4.379 2.044 8.912 1.00 1.92 H new ATOM 0 HA3 GLY A 56 -5.912 1.533 9.590 1.00 1.92 H new ATOM 897 N ALA A 57 -6.082 4.508 10.189 1.00 1.44 N ATOM 898 CA ALA A 57 -6.697 5.831 9.866 1.00 1.26 C ATOM 899 C ALA A 57 -5.770 6.628 8.943 1.00 1.05 C ATOM 900 O ALA A 57 -6.221 7.382 8.102 1.00 1.01 O ATOM 901 CB ALA A 57 -6.921 6.616 11.160 1.00 1.26 C ATOM 0 H ALA A 57 -5.927 4.336 11.182 1.00 1.44 H new ATOM 0 HA ALA A 57 -7.650 5.669 9.363 1.00 1.26 H new ATOM 0 HB1 ALA A 57 -7.370 7.582 10.927 1.00 1.26 H new ATOM 0 HB2 ALA A 57 -7.587 6.055 11.815 1.00 1.26 H new ATOM 0 HB3 ALA A 57 -5.966 6.771 11.661 1.00 1.26 H new ATOM 907 N GLU A 58 -4.480 6.465 9.096 1.00 1.02 N ATOM 908 CA GLU A 58 -3.519 7.209 8.229 1.00 0.91 C ATOM 909 C GLU A 58 -3.671 6.744 6.779 1.00 0.79 C ATOM 910 O GLU A 58 -3.836 7.541 5.877 1.00 0.83 O ATOM 911 CB GLU A 58 -2.088 6.942 8.707 1.00 1.07 C ATOM 912 CG GLU A 58 -1.629 8.083 9.618 1.00 1.56 C ATOM 913 CD GLU A 58 -0.297 7.710 10.272 1.00 2.05 C ATOM 914 OE1 GLU A 58 -0.312 6.892 11.177 1.00 3.17 O ATOM 915 OE2 GLU A 58 0.715 8.250 9.857 1.00 2.67 O ATOM 0 H GLU A 58 -4.051 5.848 9.785 1.00 1.02 H new ATOM 0 HA GLU A 58 -3.728 8.277 8.289 1.00 0.91 H new ATOM 0 HB2 GLU A 58 -2.044 5.994 9.244 1.00 1.07 H new ATOM 0 HB3 GLU A 58 -1.418 6.855 7.851 1.00 1.07 H new ATOM 0 HG2 GLU A 58 -1.518 9.001 9.041 1.00 1.56 H new ATOM 0 HG3 GLU A 58 -2.381 8.276 10.383 1.00 1.56 H new ATOM 922 N ALA A 59 -3.620 5.456 6.551 1.00 0.75 N ATOM 923 CA ALA A 59 -3.760 4.925 5.159 1.00 0.73 C ATOM 924 C ALA A 59 -5.092 5.379 4.544 1.00 0.76 C ATOM 925 O ALA A 59 -5.253 5.379 3.338 1.00 0.89 O ATOM 926 CB ALA A 59 -3.716 3.396 5.196 1.00 0.89 C ATOM 0 H ALA A 59 -3.487 4.746 7.271 1.00 0.75 H new ATOM 0 HA ALA A 59 -2.941 5.308 4.550 1.00 0.73 H new ATOM 0 HB1 ALA A 59 -3.818 3.004 4.184 1.00 0.89 H new ATOM 0 HB2 ALA A 59 -2.765 3.069 5.618 1.00 0.89 H new ATOM 0 HB3 ALA A 59 -4.534 3.023 5.813 1.00 0.89 H new ATOM 932 N LYS A 60 -6.048 5.756 5.360 1.00 0.78 N ATOM 933 CA LYS A 60 -7.368 6.197 4.821 1.00 0.93 C ATOM 934 C LYS A 60 -7.274 7.635 4.297 1.00 0.90 C ATOM 935 O LYS A 60 -7.757 7.940 3.223 1.00 1.06 O ATOM 936 CB LYS A 60 -8.417 6.129 5.936 1.00 1.12 C ATOM 937 CG LYS A 60 -9.187 4.808 5.840 1.00 1.72 C ATOM 938 CD LYS A 60 -8.571 3.784 6.796 1.00 2.72 C ATOM 939 CE LYS A 60 -9.414 2.507 6.788 1.00 3.59 C ATOM 940 NZ LYS A 60 -9.377 1.878 8.139 1.00 4.57 N ATOM 0 H LYS A 60 -5.968 5.776 6.377 1.00 0.78 H new ATOM 0 HA LYS A 60 -7.655 5.540 4.000 1.00 0.93 H new ATOM 0 HB2 LYS A 60 -7.933 6.209 6.909 1.00 1.12 H new ATOM 0 HB3 LYS A 60 -9.106 6.970 5.852 1.00 1.12 H new ATOM 0 HG2 LYS A 60 -10.236 4.968 6.089 1.00 1.72 H new ATOM 0 HG3 LYS A 60 -9.156 4.431 4.818 1.00 1.72 H new ATOM 0 HD2 LYS A 60 -7.548 3.559 6.495 1.00 2.72 H new ATOM 0 HD3 LYS A 60 -8.523 4.195 7.805 1.00 2.72 H new ATOM 0 HE2 LYS A 60 -10.442 2.739 6.511 1.00 3.59 H new ATOM 0 HE3 LYS A 60 -9.032 1.811 6.041 1.00 3.59 H new ATOM 0 HZ1 LYS A 60 -9.950 1.010 8.134 1.00 4.57 H new ATOM 0 HZ2 LYS A 60 -8.394 1.643 8.386 1.00 4.57 H new ATOM 0 HZ3 LYS A 60 -9.761 2.542 8.842 1.00 4.57 H new ATOM 954 N LYS A 61 -6.671 8.524 5.049 1.00 0.86 N ATOM 955 CA LYS A 61 -6.564 9.946 4.595 1.00 0.97 C ATOM 956 C LYS A 61 -5.771 10.029 3.287 1.00 0.86 C ATOM 957 O LYS A 61 -5.933 10.956 2.519 1.00 0.95 O ATOM 958 CB LYS A 61 -5.873 10.792 5.675 1.00 1.08 C ATOM 959 CG LYS A 61 -4.453 10.275 5.943 1.00 1.41 C ATOM 960 CD LYS A 61 -3.585 11.423 6.463 1.00 1.51 C ATOM 961 CE LYS A 61 -2.807 12.045 5.300 1.00 2.03 C ATOM 962 NZ LYS A 61 -1.956 13.158 5.810 1.00 2.66 N ATOM 0 H LYS A 61 -6.249 8.327 5.956 1.00 0.86 H new ATOM 0 HA LYS A 61 -7.569 10.333 4.424 1.00 0.97 H new ATOM 0 HB2 LYS A 61 -5.832 11.834 5.357 1.00 1.08 H new ATOM 0 HB3 LYS A 61 -6.456 10.762 6.596 1.00 1.08 H new ATOM 0 HG2 LYS A 61 -4.480 9.466 6.672 1.00 1.41 H new ATOM 0 HG3 LYS A 61 -4.024 9.866 5.028 1.00 1.41 H new ATOM 0 HD2 LYS A 61 -4.210 12.178 6.941 1.00 1.51 H new ATOM 0 HD3 LYS A 61 -2.894 11.055 7.221 1.00 1.51 H new ATOM 0 HE2 LYS A 61 -2.186 11.290 4.819 1.00 2.03 H new ATOM 0 HE3 LYS A 61 -3.498 12.418 4.544 1.00 2.03 H new ATOM 0 HZ1 LYS A 61 -1.427 13.581 5.020 1.00 2.66 H new ATOM 0 HZ2 LYS A 61 -2.559 13.882 6.250 1.00 2.66 H new ATOM 0 HZ3 LYS A 61 -1.287 12.788 6.516 1.00 2.66 H new ATOM 976 N LEU A 62 -4.913 9.070 3.030 1.00 0.76 N ATOM 977 CA LEU A 62 -4.101 9.098 1.771 1.00 0.79 C ATOM 978 C LEU A 62 -5.049 9.129 0.547 1.00 0.93 C ATOM 979 O LEU A 62 -5.729 8.155 0.296 1.00 1.21 O ATOM 980 CB LEU A 62 -3.222 7.843 1.692 1.00 0.89 C ATOM 981 CG LEU A 62 -2.387 7.684 2.972 1.00 1.02 C ATOM 982 CD1 LEU A 62 -1.500 6.450 2.845 1.00 1.10 C ATOM 983 CD2 LEU A 62 -1.498 8.915 3.184 1.00 1.13 C ATOM 0 H LEU A 62 -4.740 8.269 3.638 1.00 0.76 H new ATOM 0 HA LEU A 62 -3.469 9.986 1.773 1.00 0.79 H new ATOM 0 HB2 LEU A 62 -3.848 6.963 1.549 1.00 0.89 H new ATOM 0 HB3 LEU A 62 -2.562 7.909 0.827 1.00 0.89 H new ATOM 0 HG LEU A 62 -3.062 7.578 3.821 1.00 1.02 H new ATOM 0 HD11 LEU A 62 -0.906 6.334 3.752 1.00 1.10 H new ATOM 0 HD12 LEU A 62 -2.123 5.567 2.704 1.00 1.10 H new ATOM 0 HD13 LEU A 62 -0.836 6.566 1.988 1.00 1.10 H new ATOM 0 HD21 LEU A 62 -0.912 8.788 4.094 1.00 1.13 H new ATOM 0 HD22 LEU A 62 -0.826 9.030 2.333 1.00 1.13 H new ATOM 0 HD23 LEU A 62 -2.123 9.804 3.275 1.00 1.13 H new ATOM 995 N PRO A 63 -5.087 10.238 -0.185 1.00 1.00 N ATOM 996 CA PRO A 63 -5.972 10.345 -1.362 1.00 1.25 C ATOM 997 C PRO A 63 -5.554 9.337 -2.438 1.00 1.47 C ATOM 998 O PRO A 63 -6.365 8.885 -3.224 1.00 2.44 O ATOM 999 CB PRO A 63 -5.790 11.783 -1.871 1.00 1.48 C ATOM 1000 CG PRO A 63 -4.716 12.465 -0.988 1.00 1.51 C ATOM 1001 CD PRO A 63 -4.279 11.453 0.081 1.00 1.15 C ATOM 0 HA PRO A 63 -7.011 10.129 -1.114 1.00 1.25 H new ATOM 0 HB2 PRO A 63 -5.481 11.782 -2.916 1.00 1.48 H new ATOM 0 HB3 PRO A 63 -6.732 12.329 -1.818 1.00 1.48 H new ATOM 0 HG2 PRO A 63 -3.864 12.774 -1.593 1.00 1.51 H new ATOM 0 HG3 PRO A 63 -5.119 13.364 -0.522 1.00 1.51 H new ATOM 0 HD2 PRO A 63 -3.212 11.240 0.010 1.00 1.15 H new ATOM 0 HD3 PRO A 63 -4.462 11.836 1.085 1.00 1.15 H new ATOM 1009 N GLY A 64 -4.293 8.989 -2.479 1.00 2.21 N ATOM 1010 CA GLY A 64 -3.808 8.017 -3.505 1.00 2.62 C ATOM 1011 C GLY A 64 -4.537 6.679 -3.346 1.00 2.10 C ATOM 1012 O GLY A 64 -4.684 5.931 -4.296 1.00 2.38 O ATOM 0 H GLY A 64 -3.576 9.338 -1.843 1.00 2.21 H new ATOM 0 HA2 GLY A 64 -3.978 8.416 -4.505 1.00 2.62 H new ATOM 0 HA3 GLY A 64 -2.733 7.870 -3.399 1.00 2.62 H new ATOM 1016 N VAL A 65 -4.989 6.370 -2.157 1.00 1.69 N ATOM 1017 CA VAL A 65 -5.707 5.073 -1.937 1.00 1.87 C ATOM 1018 C VAL A 65 -7.096 5.368 -1.361 1.00 2.35 C ATOM 1019 O VAL A 65 -7.398 6.486 -0.990 1.00 3.15 O ATOM 1020 CB VAL A 65 -4.932 4.142 -0.959 1.00 1.81 C ATOM 1021 CG1 VAL A 65 -4.740 2.770 -1.608 1.00 2.32 C ATOM 1022 CG2 VAL A 65 -3.546 4.708 -0.611 1.00 1.66 C ATOM 0 H VAL A 65 -4.893 6.957 -1.329 1.00 1.69 H new ATOM 0 HA VAL A 65 -5.786 4.559 -2.895 1.00 1.87 H new ATOM 0 HB VAL A 65 -5.519 4.065 -0.044 1.00 1.81 H new ATOM 0 HG11 VAL A 65 -4.197 2.117 -0.924 1.00 2.32 H new ATOM 0 HG12 VAL A 65 -5.714 2.334 -1.831 1.00 2.32 H new ATOM 0 HG13 VAL A 65 -4.172 2.881 -2.532 1.00 2.32 H new ATOM 0 HG21 VAL A 65 -3.037 4.029 0.074 1.00 1.66 H new ATOM 0 HG22 VAL A 65 -2.957 4.814 -1.522 1.00 1.66 H new ATOM 0 HG23 VAL A 65 -3.660 5.683 -0.137 1.00 1.66 H new ATOM 1032 N GLY A 66 -7.938 4.369 -1.285 1.00 2.16 N ATOM 1033 CA GLY A 66 -9.310 4.580 -0.734 1.00 2.76 C ATOM 1034 C GLY A 66 -9.432 3.877 0.619 1.00 2.08 C ATOM 1035 O GLY A 66 -8.823 4.279 1.592 1.00 2.92 O ATOM 0 H GLY A 66 -7.734 3.415 -1.581 1.00 2.16 H new ATOM 0 HA2 GLY A 66 -9.508 5.646 -0.621 1.00 2.76 H new ATOM 0 HA3 GLY A 66 -10.055 4.190 -1.427 1.00 2.76 H new ATOM 1039 N THR A 67 -10.215 2.831 0.684 1.00 1.76 N ATOM 1040 CA THR A 67 -10.385 2.094 1.970 1.00 2.07 C ATOM 1041 C THR A 67 -10.343 0.587 1.704 1.00 1.83 C ATOM 1042 O THR A 67 -11.107 -0.175 2.268 1.00 2.71 O ATOM 1043 CB THR A 67 -11.732 2.468 2.597 1.00 3.31 C ATOM 1044 OG1 THR A 67 -11.847 3.883 2.658 1.00 4.39 O ATOM 1045 CG2 THR A 67 -11.819 1.886 4.009 1.00 4.39 C ATOM 0 H THR A 67 -10.746 2.455 -0.102 1.00 1.76 H new ATOM 0 HA THR A 67 -9.580 2.363 2.654 1.00 2.07 H new ATOM 0 HB THR A 67 -12.541 2.063 1.989 1.00 3.31 H new ATOM 0 HG1 THR A 67 -12.709 4.124 3.057 1.00 4.39 H new ATOM 0 HG21 THR A 67 -12.778 2.153 4.454 1.00 4.39 H new ATOM 0 HG22 THR A 67 -11.731 0.801 3.961 1.00 4.39 H new ATOM 0 HG23 THR A 67 -11.011 2.289 4.619 1.00 4.39 H new ATOM 1053 N LYS A 68 -9.452 0.153 0.848 1.00 1.75 N ATOM 1054 CA LYS A 68 -9.350 -1.303 0.537 1.00 1.58 C ATOM 1055 C LYS A 68 -7.898 -1.759 0.698 1.00 1.22 C ATOM 1056 O LYS A 68 -7.623 -2.778 1.302 1.00 1.21 O ATOM 1057 CB LYS A 68 -9.806 -1.550 -0.903 1.00 1.94 C ATOM 1058 CG LYS A 68 -11.286 -1.188 -1.040 1.00 3.36 C ATOM 1059 CD LYS A 68 -11.943 -2.100 -2.077 1.00 3.53 C ATOM 1060 CE LYS A 68 -13.458 -1.888 -2.059 1.00 4.74 C ATOM 1061 NZ LYS A 68 -14.118 -2.949 -2.872 1.00 5.25 N ATOM 0 H LYS A 68 -8.789 0.748 0.350 1.00 1.75 H new ATOM 0 HA LYS A 68 -9.985 -1.866 1.221 1.00 1.58 H new ATOM 0 HB2 LYS A 68 -9.209 -0.952 -1.592 1.00 1.94 H new ATOM 0 HB3 LYS A 68 -9.650 -2.595 -1.171 1.00 1.94 H new ATOM 0 HG2 LYS A 68 -11.787 -1.294 -0.078 1.00 3.36 H new ATOM 0 HG3 LYS A 68 -11.390 -0.145 -1.340 1.00 3.36 H new ATOM 0 HD2 LYS A 68 -11.547 -1.884 -3.069 1.00 3.53 H new ATOM 0 HD3 LYS A 68 -11.709 -3.142 -1.860 1.00 3.53 H new ATOM 0 HE2 LYS A 68 -13.828 -1.917 -1.034 1.00 4.74 H new ATOM 0 HE3 LYS A 68 -13.703 -0.904 -2.458 1.00 4.74 H new ATOM 0 HZ1 LYS A 68 -15.148 -2.805 -2.860 1.00 5.25 H new ATOM 0 HZ2 LYS A 68 -13.773 -2.901 -3.852 1.00 5.25 H new ATOM 0 HZ3 LYS A 68 -13.894 -3.883 -2.472 1.00 5.25 H new ATOM 1075 N ILE A 69 -6.971 -1.008 0.161 1.00 1.07 N ATOM 1076 CA ILE A 69 -5.530 -1.387 0.275 1.00 0.77 C ATOM 1077 C ILE A 69 -4.938 -0.821 1.578 1.00 0.79 C ATOM 1078 O ILE A 69 -3.858 -1.202 1.986 1.00 0.81 O ATOM 1079 CB ILE A 69 -4.749 -0.824 -0.922 1.00 0.59 C ATOM 1080 CG1 ILE A 69 -5.485 -1.154 -2.233 1.00 0.72 C ATOM 1081 CG2 ILE A 69 -3.335 -1.422 -0.953 1.00 0.77 C ATOM 1082 CD1 ILE A 69 -5.621 -2.672 -2.405 1.00 2.05 C ATOM 0 H ILE A 69 -7.150 -0.146 -0.353 1.00 1.07 H new ATOM 0 HA ILE A 69 -5.452 -2.474 0.285 1.00 0.77 H new ATOM 0 HB ILE A 69 -4.676 0.259 -0.819 1.00 0.59 H new ATOM 0 HG12 ILE A 69 -6.473 -0.693 -2.229 1.00 0.72 H new ATOM 0 HG13 ILE A 69 -4.940 -0.734 -3.078 1.00 0.72 H new ATOM 0 HG21 ILE A 69 -2.788 -1.018 -1.805 1.00 0.77 H new ATOM 0 HG22 ILE A 69 -2.812 -1.167 -0.031 1.00 0.77 H new ATOM 0 HG23 ILE A 69 -3.400 -2.506 -1.045 1.00 0.77 H new ATOM 0 HD11 ILE A 69 -6.144 -2.887 -3.337 1.00 2.05 H new ATOM 0 HD12 ILE A 69 -4.630 -3.125 -2.432 1.00 2.05 H new ATOM 0 HD13 ILE A 69 -6.186 -3.084 -1.569 1.00 2.05 H new ATOM 1094 N ALA A 70 -5.633 0.082 2.236 1.00 0.86 N ATOM 1095 CA ALA A 70 -5.104 0.663 3.509 1.00 0.97 C ATOM 1096 C ALA A 70 -4.868 -0.457 4.527 1.00 1.03 C ATOM 1097 O ALA A 70 -3.900 -0.444 5.263 1.00 1.12 O ATOM 1098 CB ALA A 70 -6.117 1.661 4.075 1.00 1.09 C ATOM 0 H ALA A 70 -6.543 0.439 1.944 1.00 0.86 H new ATOM 0 HA ALA A 70 -4.162 1.174 3.308 1.00 0.97 H new ATOM 0 HB1 ALA A 70 -5.731 2.084 5.003 1.00 1.09 H new ATOM 0 HB2 ALA A 70 -6.283 2.460 3.353 1.00 1.09 H new ATOM 0 HB3 ALA A 70 -7.059 1.150 4.273 1.00 1.09 H new ATOM 1104 N GLU A 71 -5.746 -1.429 4.565 1.00 1.09 N ATOM 1105 CA GLU A 71 -5.577 -2.560 5.526 1.00 1.19 C ATOM 1106 C GLU A 71 -4.276 -3.302 5.208 1.00 1.03 C ATOM 1107 O GLU A 71 -3.609 -3.813 6.088 1.00 1.01 O ATOM 1108 CB GLU A 71 -6.763 -3.522 5.402 1.00 1.35 C ATOM 1109 CG GLU A 71 -6.893 -4.003 3.953 1.00 2.44 C ATOM 1110 CD GLU A 71 -8.373 -4.157 3.594 1.00 3.15 C ATOM 1111 OE1 GLU A 71 -9.040 -3.143 3.466 1.00 4.36 O ATOM 1112 OE2 GLU A 71 -8.814 -5.286 3.453 1.00 3.33 O ATOM 0 H GLU A 71 -6.573 -1.487 3.971 1.00 1.09 H new ATOM 0 HA GLU A 71 -5.536 -2.172 6.544 1.00 1.19 H new ATOM 0 HB2 GLU A 71 -6.622 -4.375 6.066 1.00 1.35 H new ATOM 0 HB3 GLU A 71 -7.681 -3.024 5.713 1.00 1.35 H new ATOM 0 HG2 GLU A 71 -6.417 -3.291 3.279 1.00 2.44 H new ATOM 0 HG3 GLU A 71 -6.377 -4.955 3.827 1.00 2.44 H new ATOM 1119 N LYS A 72 -3.912 -3.356 3.951 1.00 0.98 N ATOM 1120 CA LYS A 72 -2.654 -4.053 3.557 1.00 0.94 C ATOM 1121 C LYS A 72 -1.461 -3.326 4.178 1.00 0.81 C ATOM 1122 O LYS A 72 -0.491 -3.938 4.581 1.00 0.84 O ATOM 1123 CB LYS A 72 -2.522 -4.044 2.033 1.00 1.09 C ATOM 1124 CG LYS A 72 -3.736 -4.737 1.412 1.00 2.11 C ATOM 1125 CD LYS A 72 -3.509 -6.250 1.403 1.00 1.62 C ATOM 1126 CE LYS A 72 -4.741 -6.947 0.822 1.00 2.75 C ATOM 1127 NZ LYS A 72 -4.714 -6.844 -0.664 1.00 3.41 N ATOM 0 H LYS A 72 -4.436 -2.945 3.179 1.00 0.98 H new ATOM 0 HA LYS A 72 -2.679 -5.084 3.911 1.00 0.94 H new ATOM 0 HB2 LYS A 72 -2.450 -3.019 1.670 1.00 1.09 H new ATOM 0 HB3 LYS A 72 -1.606 -4.554 1.734 1.00 1.09 H new ATOM 0 HG2 LYS A 72 -4.635 -4.497 1.979 1.00 2.11 H new ATOM 0 HG3 LYS A 72 -3.894 -4.376 0.396 1.00 2.11 H new ATOM 0 HD2 LYS A 72 -2.627 -6.493 0.810 1.00 1.62 H new ATOM 0 HD3 LYS A 72 -3.320 -6.606 2.416 1.00 1.62 H new ATOM 0 HE2 LYS A 72 -4.756 -7.994 1.125 1.00 2.75 H new ATOM 0 HE3 LYS A 72 -5.650 -6.489 1.213 1.00 2.75 H new ATOM 0 HZ1 LYS A 72 -5.551 -7.317 -1.060 1.00 3.41 H new ATOM 0 HZ2 LYS A 72 -4.719 -5.842 -0.943 1.00 3.41 H new ATOM 0 HZ3 LYS A 72 -3.853 -7.301 -1.028 1.00 3.41 H new ATOM 1141 N ILE A 73 -1.534 -2.022 4.270 1.00 0.78 N ATOM 1142 CA ILE A 73 -0.411 -1.246 4.878 1.00 0.75 C ATOM 1143 C ILE A 73 -0.270 -1.659 6.342 1.00 0.75 C ATOM 1144 O ILE A 73 0.823 -1.778 6.865 1.00 0.84 O ATOM 1145 CB ILE A 73 -0.703 0.260 4.786 1.00 0.87 C ATOM 1146 CG1 ILE A 73 -1.101 0.646 3.349 1.00 0.96 C ATOM 1147 CG2 ILE A 73 0.544 1.048 5.191 1.00 0.99 C ATOM 1148 CD1 ILE A 73 0.011 0.263 2.365 1.00 1.08 C ATOM 0 H ILE A 73 -2.324 -1.461 3.950 1.00 0.78 H new ATOM 0 HA ILE A 73 0.515 -1.454 4.342 1.00 0.75 H new ATOM 0 HB ILE A 73 -1.528 0.497 5.458 1.00 0.87 H new ATOM 0 HG12 ILE A 73 -2.028 0.143 3.074 1.00 0.96 H new ATOM 0 HG13 ILE A 73 -1.292 1.718 3.293 1.00 0.96 H new ATOM 0 HG21 ILE A 73 0.337 2.116 5.126 1.00 0.99 H new ATOM 0 HG22 ILE A 73 0.819 0.794 6.215 1.00 0.99 H new ATOM 0 HG23 ILE A 73 1.367 0.797 4.522 1.00 0.99 H new ATOM 0 HD11 ILE A 73 -0.286 0.542 1.354 1.00 1.08 H new ATOM 0 HD12 ILE A 73 0.929 0.787 2.632 1.00 1.08 H new ATOM 0 HD13 ILE A 73 0.181 -0.813 2.409 1.00 1.08 H new ATOM 1160 N ASP A 74 -1.374 -1.901 6.998 1.00 0.79 N ATOM 1161 CA ASP A 74 -1.325 -2.332 8.422 1.00 0.86 C ATOM 1162 C ASP A 74 -0.977 -3.827 8.499 1.00 0.78 C ATOM 1163 O ASP A 74 -0.598 -4.320 9.539 1.00 0.83 O ATOM 1164 CB ASP A 74 -2.688 -2.092 9.074 1.00 1.02 C ATOM 1165 CG ASP A 74 -2.502 -1.838 10.571 1.00 1.75 C ATOM 1166 OD1 ASP A 74 -1.897 -0.835 10.911 1.00 2.79 O ATOM 1167 OD2 ASP A 74 -2.966 -2.652 11.353 1.00 2.57 O ATOM 0 H ASP A 74 -2.311 -1.818 6.605 1.00 0.79 H new ATOM 0 HA ASP A 74 -0.563 -1.757 8.947 1.00 0.86 H new ATOM 0 HB2 ASP A 74 -3.180 -1.238 8.608 1.00 1.02 H new ATOM 0 HB3 ASP A 74 -3.334 -2.956 8.919 1.00 1.02 H new ATOM 1172 N GLU A 75 -1.112 -4.551 7.410 1.00 0.84 N ATOM 1173 CA GLU A 75 -0.796 -6.011 7.427 1.00 0.94 C ATOM 1174 C GLU A 75 0.713 -6.226 7.600 1.00 1.03 C ATOM 1175 O GLU A 75 1.136 -7.063 8.377 1.00 1.14 O ATOM 1176 CB GLU A 75 -1.251 -6.648 6.112 1.00 1.07 C ATOM 1177 CG GLU A 75 -2.763 -6.870 6.149 1.00 2.30 C ATOM 1178 CD GLU A 75 -3.117 -8.114 5.331 1.00 2.60 C ATOM 1179 OE1 GLU A 75 -2.890 -8.096 4.133 1.00 3.77 O ATOM 1180 OE2 GLU A 75 -3.610 -9.064 5.917 1.00 2.80 O ATOM 0 H GLU A 75 -1.428 -4.189 6.510 1.00 0.84 H new ATOM 0 HA GLU A 75 -1.320 -6.475 8.263 1.00 0.94 H new ATOM 0 HB2 GLU A 75 -0.988 -6.003 5.273 1.00 1.07 H new ATOM 0 HB3 GLU A 75 -0.737 -7.597 5.958 1.00 1.07 H new ATOM 0 HG2 GLU A 75 -3.098 -6.992 7.179 1.00 2.30 H new ATOM 0 HG3 GLU A 75 -3.279 -5.998 5.747 1.00 2.30 H new ATOM 1187 N PHE A 76 1.528 -5.481 6.889 1.00 1.09 N ATOM 1188 CA PHE A 76 3.017 -5.661 7.033 1.00 1.34 C ATOM 1189 C PHE A 76 3.479 -4.960 8.306 1.00 1.37 C ATOM 1190 O PHE A 76 4.467 -5.335 8.911 1.00 1.51 O ATOM 1191 CB PHE A 76 3.833 -5.063 5.846 1.00 1.72 C ATOM 1192 CG PHE A 76 2.972 -4.602 4.695 1.00 1.25 C ATOM 1193 CD1 PHE A 76 2.147 -5.501 4.018 1.00 2.42 C ATOM 1194 CD2 PHE A 76 3.020 -3.260 4.303 1.00 1.79 C ATOM 1195 CE1 PHE A 76 1.367 -5.057 2.946 1.00 2.40 C ATOM 1196 CE2 PHE A 76 2.241 -2.814 3.235 1.00 2.25 C ATOM 1197 CZ PHE A 76 1.412 -3.713 2.554 1.00 1.83 C ATOM 0 H PHE A 76 1.236 -4.765 6.224 1.00 1.09 H new ATOM 0 HA PHE A 76 3.198 -6.736 7.057 1.00 1.34 H new ATOM 0 HB2 PHE A 76 4.422 -4.221 6.209 1.00 1.72 H new ATOM 0 HB3 PHE A 76 4.537 -5.813 5.485 1.00 1.72 H new ATOM 0 HD1 PHE A 76 2.111 -6.537 4.321 1.00 2.42 H new ATOM 0 HD2 PHE A 76 3.661 -2.568 4.828 1.00 1.79 H new ATOM 0 HE1 PHE A 76 0.729 -5.751 2.419 1.00 2.40 H new ATOM 0 HE2 PHE A 76 2.278 -1.777 2.934 1.00 2.25 H new ATOM 0 HZ PHE A 76 0.808 -3.371 1.727 1.00 1.83 H new ATOM 1207 N LEU A 77 2.804 -3.910 8.678 1.00 1.33 N ATOM 1208 CA LEU A 77 3.224 -3.129 9.868 1.00 1.53 C ATOM 1209 C LEU A 77 2.549 -3.645 11.149 1.00 1.54 C ATOM 1210 O LEU A 77 2.856 -3.187 12.234 1.00 2.02 O ATOM 1211 CB LEU A 77 2.864 -1.661 9.611 1.00 1.65 C ATOM 1212 CG LEU A 77 3.902 -1.017 8.667 1.00 1.62 C ATOM 1213 CD1 LEU A 77 5.266 -1.004 9.352 1.00 2.95 C ATOM 1214 CD2 LEU A 77 4.024 -1.802 7.354 1.00 3.00 C ATOM 0 H LEU A 77 1.973 -3.558 8.203 1.00 1.33 H new ATOM 0 HA LEU A 77 4.298 -3.236 10.021 1.00 1.53 H new ATOM 0 HB2 LEU A 77 1.869 -1.594 9.170 1.00 1.65 H new ATOM 0 HB3 LEU A 77 2.832 -1.116 10.554 1.00 1.65 H new ATOM 0 HG LEU A 77 3.571 -0.003 8.442 1.00 1.62 H new ATOM 0 HD11 LEU A 77 6.002 -0.550 8.689 1.00 2.95 H new ATOM 0 HD12 LEU A 77 5.204 -0.427 10.275 1.00 2.95 H new ATOM 0 HD13 LEU A 77 5.567 -2.026 9.583 1.00 2.95 H new ATOM 0 HD21 LEU A 77 4.763 -1.323 6.711 1.00 3.00 H new ATOM 0 HD22 LEU A 77 4.338 -2.824 7.569 1.00 3.00 H new ATOM 0 HD23 LEU A 77 3.059 -1.818 6.848 1.00 3.00 H new ATOM 1226 N ALA A 78 1.653 -4.600 11.046 1.00 1.21 N ATOM 1227 CA ALA A 78 0.992 -5.142 12.272 1.00 1.31 C ATOM 1228 C ALA A 78 1.800 -6.338 12.789 1.00 1.72 C ATOM 1229 O ALA A 78 2.571 -6.220 13.721 1.00 2.60 O ATOM 1230 CB ALA A 78 -0.438 -5.582 11.944 1.00 1.16 C ATOM 0 H ALA A 78 1.354 -5.024 10.168 1.00 1.21 H new ATOM 0 HA ALA A 78 0.953 -4.368 13.038 1.00 1.31 H new ATOM 0 HB1 ALA A 78 -0.913 -5.976 12.843 1.00 1.16 H new ATOM 0 HB2 ALA A 78 -1.007 -4.727 11.578 1.00 1.16 H new ATOM 0 HB3 ALA A 78 -0.414 -6.357 11.178 1.00 1.16 H new