USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 476 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 HIS : no HD1:sc= -2.19! C(o=-2.2!,f=-3.2!) USER MOD Set 1.2: A 35 GLN : amide:sc=-0.000103 K(o=-2.2,f=-3.4) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 18 ASN : amide:sc= -0.0557 X(o=-0.056,f=-0.056) USER MOD Single : A 20 SER OG : rot 180:sc= 0.139 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= -0.0194 (180deg=-0.608) USER MOD Single : A 38 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0757) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot -141:sc= 0.436 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0204 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.413) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 TYR OH : rot -165:sc= -5.06! USER MOD Single : A 76 GLN : amide:sc= -2.05! C(o=-2!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 225 N GLU A 13 -6.826 1.606 -6.015 1.00 0.00 N ATOM 226 CA GLU A 13 -6.110 1.128 -7.191 1.00 0.00 C ATOM 227 C GLU A 13 -4.697 0.686 -6.823 1.00 0.00 C ATOM 228 O GLU A 13 -3.943 1.437 -6.204 1.00 0.00 O ATOM 229 CB GLU A 13 -6.052 2.224 -8.257 1.00 0.00 C ATOM 230 CG GLU A 13 -7.414 2.589 -8.826 1.00 0.00 C ATOM 231 CD GLU A 13 -7.404 3.919 -9.553 1.00 0.00 C ATOM 232 OE1 GLU A 13 -6.305 4.471 -9.766 1.00 0.00 O ATOM 233 OE2 GLU A 13 -8.497 4.408 -9.910 1.00 0.00 O ATOM 0 HA GLU A 13 -6.648 0.269 -7.591 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.596 3.115 -7.826 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -5.404 1.896 -9.069 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -7.739 1.807 -9.512 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -8.144 2.627 -8.017 1.00 0.00 H new ATOM 240 N HIS A 14 -4.344 -0.538 -7.206 1.00 0.00 N ATOM 241 CA HIS A 14 -3.020 -1.078 -6.908 1.00 0.00 C ATOM 242 C HIS A 14 -2.131 -1.061 -8.148 1.00 0.00 C ATOM 243 O HIS A 14 -2.517 -1.551 -9.209 1.00 0.00 O ATOM 244 CB HIS A 14 -3.124 -2.510 -6.364 1.00 0.00 C ATOM 245 CG HIS A 14 -4.401 -2.793 -5.632 1.00 0.00 C ATOM 246 ND1 HIS A 14 -4.809 -2.081 -4.524 1.00 0.00 N ATOM 247 CD2 HIS A 14 -5.367 -3.716 -5.860 1.00 0.00 C ATOM 248 CE1 HIS A 14 -5.968 -2.554 -4.100 1.00 0.00 C ATOM 249 NE2 HIS A 14 -6.327 -3.546 -4.894 1.00 0.00 N ATOM 0 H HIS A 14 -4.953 -1.173 -7.722 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.569 -0.443 -6.146 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.030 -3.211 -7.194 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.284 -2.695 -5.694 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -5.379 -4.448 -6.654 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.526 -2.191 -3.249 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -7.180 -4.097 -4.804 1.00 0.00 H new ATOM 258 N VAL A 15 -0.940 -0.493 -8.002 1.00 0.00 N ATOM 259 CA VAL A 15 0.016 -0.410 -9.103 1.00 0.00 C ATOM 260 C VAL A 15 1.367 -0.970 -8.676 1.00 0.00 C ATOM 261 O VAL A 15 1.771 -0.807 -7.528 1.00 0.00 O ATOM 262 CB VAL A 15 0.215 1.045 -9.588 1.00 0.00 C ATOM 263 CG1 VAL A 15 0.624 1.066 -11.052 1.00 0.00 C ATOM 264 CG2 VAL A 15 -1.043 1.879 -9.369 1.00 0.00 C ATOM 0 H VAL A 15 -0.611 -0.081 -7.129 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.395 -0.998 -9.924 1.00 0.00 H new ATOM 0 HB VAL A 15 1.015 1.490 -8.996 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.760 2.097 -11.377 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.559 0.520 -11.176 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.153 0.595 -11.654 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.871 2.896 -9.720 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.872 1.439 -9.923 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.286 1.898 -8.307 1.00 0.00 H new ATOM 274 N ILE A 16 2.066 -1.632 -9.591 1.00 0.00 N ATOM 275 CA ILE A 16 3.375 -2.191 -9.272 1.00 0.00 C ATOM 276 C ILE A 16 4.492 -1.257 -9.728 1.00 0.00 C ATOM 277 O ILE A 16 4.573 -0.882 -10.898 1.00 0.00 O ATOM 278 CB ILE A 16 3.576 -3.597 -9.879 1.00 0.00 C ATOM 279 CG1 ILE A 16 2.579 -4.575 -9.257 1.00 0.00 C ATOM 280 CG2 ILE A 16 5.004 -4.085 -9.657 1.00 0.00 C ATOM 281 CD1 ILE A 16 2.812 -6.018 -9.644 1.00 0.00 C ATOM 0 H ILE A 16 1.754 -1.794 -10.548 1.00 0.00 H new ATOM 0 HA ILE A 16 3.417 -2.292 -8.188 1.00 0.00 H new ATOM 0 HB ILE A 16 3.401 -3.541 -10.953 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.629 -4.488 -8.172 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.570 -4.288 -9.554 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.121 -5.077 -10.093 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.702 -3.395 -10.131 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.210 -4.132 -8.588 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.065 -6.649 -9.163 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.732 -6.122 -10.726 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.807 -6.325 -9.322 1.00 0.00 H new ATOM 293 N LEU A 17 5.350 -0.893 -8.785 1.00 0.00 N ATOM 294 CA LEU A 17 6.456 0.011 -9.047 1.00 0.00 C ATOM 295 C LEU A 17 7.788 -0.716 -9.052 1.00 0.00 C ATOM 296 O LEU A 17 7.983 -1.685 -8.318 1.00 0.00 O ATOM 297 CB LEU A 17 6.504 1.083 -7.966 1.00 0.00 C ATOM 298 CG LEU A 17 5.561 2.258 -8.173 1.00 0.00 C ATOM 299 CD1 LEU A 17 4.775 2.522 -6.903 1.00 0.00 C ATOM 300 CD2 LEU A 17 6.346 3.490 -8.583 1.00 0.00 C ATOM 0 H LEU A 17 5.297 -1.217 -7.819 1.00 0.00 H new ATOM 0 HA LEU A 17 6.292 0.452 -10.030 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.274 0.619 -7.007 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.523 1.464 -7.900 1.00 0.00 H new ATOM 0 HG LEU A 17 4.859 2.016 -8.971 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.102 3.365 -7.060 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.194 1.637 -6.644 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.464 2.754 -6.091 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.662 4.326 -8.729 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.064 3.741 -7.802 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.877 3.290 -9.513 1.00 0.00 H new ATOM 312 N ASN A 18 8.725 -0.203 -9.835 1.00 0.00 N ATOM 313 CA ASN A 18 10.074 -0.731 -9.835 1.00 0.00 C ATOM 314 C ASN A 18 10.809 -0.177 -8.623 1.00 0.00 C ATOM 315 O ASN A 18 10.590 0.970 -8.234 1.00 0.00 O ATOM 316 CB ASN A 18 10.806 -0.348 -11.122 1.00 0.00 C ATOM 317 CG ASN A 18 9.906 -0.410 -12.340 1.00 0.00 C ATOM 318 OD1 ASN A 18 9.777 0.563 -13.083 1.00 0.00 O ATOM 319 ND2 ASN A 18 9.274 -1.561 -12.550 1.00 0.00 N ATOM 0 H ASN A 18 8.573 0.576 -10.476 1.00 0.00 H new ATOM 0 HA ASN A 18 10.040 -1.819 -9.785 1.00 0.00 H new ATOM 0 HB2 ASN A 18 11.208 0.660 -11.022 1.00 0.00 H new ATOM 0 HB3 ASN A 18 11.655 -1.016 -11.267 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.653 -1.663 -13.353 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.410 -2.342 -11.908 1.00 0.00 H new ATOM 326 N GLU A 19 11.661 -0.988 -8.008 1.00 0.00 N ATOM 327 CA GLU A 19 12.378 -0.560 -6.810 1.00 0.00 C ATOM 328 C GLU A 19 12.952 0.845 -6.983 1.00 0.00 C ATOM 329 O GLU A 19 12.858 1.675 -6.079 1.00 0.00 O ATOM 330 CB GLU A 19 13.494 -1.552 -6.478 1.00 0.00 C ATOM 331 CG GLU A 19 13.992 -1.452 -5.044 1.00 0.00 C ATOM 332 CD GLU A 19 14.460 -2.786 -4.495 1.00 0.00 C ATOM 333 OE1 GLU A 19 14.680 -3.715 -5.301 1.00 0.00 O ATOM 334 OE2 GLU A 19 14.606 -2.901 -3.261 1.00 0.00 O ATOM 0 H GLU A 19 11.872 -1.938 -8.314 1.00 0.00 H new ATOM 0 HA GLU A 19 11.669 -0.535 -5.983 1.00 0.00 H new ATOM 0 HB2 GLU A 19 13.134 -2.565 -6.659 1.00 0.00 H new ATOM 0 HB3 GLU A 19 14.331 -1.385 -7.157 1.00 0.00 H new ATOM 0 HG2 GLU A 19 14.813 -0.736 -4.997 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.193 -1.063 -4.412 1.00 0.00 H new ATOM 341 N SER A 20 13.489 1.121 -8.165 1.00 0.00 N ATOM 342 CA SER A 20 14.037 2.439 -8.460 1.00 0.00 C ATOM 343 C SER A 20 12.930 3.489 -8.482 1.00 0.00 C ATOM 344 O SER A 20 13.010 4.508 -7.791 1.00 0.00 O ATOM 345 CB SER A 20 14.771 2.420 -9.801 1.00 0.00 C ATOM 346 OG SER A 20 14.888 1.099 -10.300 1.00 0.00 O ATOM 0 H SER A 20 13.557 0.452 -8.932 1.00 0.00 H new ATOM 0 HA SER A 20 14.746 2.700 -7.674 1.00 0.00 H new ATOM 0 HB2 SER A 20 14.235 3.038 -10.521 1.00 0.00 H new ATOM 0 HB3 SER A 20 15.763 2.856 -9.682 1.00 0.00 H new ATOM 0 HG SER A 20 15.359 1.114 -11.159 1.00 0.00 H new ATOM 352 N GLU A 21 11.889 3.228 -9.269 1.00 0.00 N ATOM 353 CA GLU A 21 10.758 4.141 -9.366 1.00 0.00 C ATOM 354 C GLU A 21 10.094 4.320 -8.013 1.00 0.00 C ATOM 355 O GLU A 21 9.847 5.439 -7.573 1.00 0.00 O ATOM 356 CB GLU A 21 9.731 3.609 -10.369 1.00 0.00 C ATOM 357 CG GLU A 21 9.273 4.648 -11.377 1.00 0.00 C ATOM 358 CD GLU A 21 8.306 4.088 -12.401 1.00 0.00 C ATOM 359 OE1 GLU A 21 8.763 3.392 -13.332 1.00 0.00 O ATOM 360 OE2 GLU A 21 7.091 4.346 -12.273 1.00 0.00 O ATOM 0 H GLU A 21 11.807 2.392 -9.848 1.00 0.00 H new ATOM 0 HA GLU A 21 11.132 5.106 -9.707 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.162 2.762 -10.903 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.864 3.235 -9.825 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.797 5.475 -10.849 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.143 5.057 -11.891 1.00 0.00 H new ATOM 367 N ALA A 22 9.790 3.208 -7.367 1.00 0.00 N ATOM 368 CA ALA A 22 9.155 3.239 -6.063 1.00 0.00 C ATOM 369 C ALA A 22 10.092 3.827 -5.019 1.00 0.00 C ATOM 370 O ALA A 22 9.649 4.397 -4.021 1.00 0.00 O ATOM 371 CB ALA A 22 8.718 1.844 -5.662 1.00 0.00 C ATOM 0 H ALA A 22 9.973 2.271 -7.726 1.00 0.00 H new ATOM 0 HA ALA A 22 8.274 3.878 -6.123 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.243 1.879 -4.682 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.009 1.460 -6.395 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.588 1.188 -5.620 1.00 0.00 H new ATOM 377 N LYS A 23 11.390 3.684 -5.254 1.00 0.00 N ATOM 378 CA LYS A 23 12.387 4.192 -4.326 1.00 0.00 C ATOM 379 C LYS A 23 12.249 5.695 -4.143 1.00 0.00 C ATOM 380 O LYS A 23 12.131 6.180 -3.015 1.00 0.00 O ATOM 381 CB LYS A 23 13.800 3.841 -4.801 1.00 0.00 C ATOM 382 CG LYS A 23 14.391 2.626 -4.101 1.00 0.00 C ATOM 383 CD LYS A 23 15.401 1.907 -4.984 1.00 0.00 C ATOM 384 CE LYS A 23 16.498 1.256 -4.159 1.00 0.00 C ATOM 385 NZ LYS A 23 17.845 1.476 -4.755 1.00 0.00 N ATOM 0 H LYS A 23 11.774 3.221 -6.078 1.00 0.00 H new ATOM 0 HA LYS A 23 12.217 3.714 -3.361 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.778 3.657 -5.875 1.00 0.00 H new ATOM 0 HB3 LYS A 23 14.453 4.698 -4.638 1.00 0.00 H new ATOM 0 HG2 LYS A 23 14.874 2.938 -3.175 1.00 0.00 H new ATOM 0 HG3 LYS A 23 13.591 1.938 -3.828 1.00 0.00 H new ATOM 0 HD2 LYS A 23 14.892 1.148 -5.577 1.00 0.00 H new ATOM 0 HD3 LYS A 23 15.843 2.616 -5.684 1.00 0.00 H new ATOM 0 HE2 LYS A 23 16.479 1.659 -3.146 1.00 0.00 H new ATOM 0 HE3 LYS A 23 16.306 0.186 -4.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 18.566 1.016 -4.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 17.872 1.069 -5.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 18.039 2.496 -4.807 1.00 0.00 H new ATOM 399 N ARG A 24 12.257 6.439 -5.243 1.00 0.00 N ATOM 400 CA ARG A 24 12.112 7.882 -5.146 1.00 0.00 C ATOM 401 C ARG A 24 10.744 8.239 -4.604 1.00 0.00 C ATOM 402 O ARG A 24 10.623 9.075 -3.728 1.00 0.00 O ATOM 403 CB ARG A 24 12.315 8.572 -6.492 1.00 0.00 C ATOM 404 CG ARG A 24 11.230 8.287 -7.487 1.00 0.00 C ATOM 405 CD ARG A 24 11.685 8.569 -8.909 1.00 0.00 C ATOM 406 NE ARG A 24 10.767 8.016 -9.900 1.00 0.00 N ATOM 407 CZ ARG A 24 11.046 7.938 -11.199 1.00 0.00 C ATOM 408 NH1 ARG A 24 12.213 8.370 -11.654 1.00 0.00 N ATOM 409 NH2 ARG A 24 10.159 7.427 -12.041 1.00 0.00 N ATOM 0 H ARG A 24 12.360 6.076 -6.191 1.00 0.00 H new ATOM 0 HA ARG A 24 12.886 8.234 -4.464 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.375 9.649 -6.333 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.271 8.258 -6.911 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.923 7.244 -7.403 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.356 8.896 -7.257 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.769 9.646 -9.055 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.679 8.148 -9.061 1.00 0.00 H new ATOM 0 HE ARG A 24 9.862 7.671 -9.579 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.898 8.763 -11.009 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.426 8.310 -12.650 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.260 7.092 -11.694 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.375 7.368 -13.036 1.00 0.00 H new ATOM 423 N VAL A 25 9.716 7.593 -5.123 1.00 0.00 N ATOM 424 CA VAL A 25 8.352 7.881 -4.699 1.00 0.00 C ATOM 425 C VAL A 25 8.234 7.792 -3.187 1.00 0.00 C ATOM 426 O VAL A 25 7.816 8.743 -2.527 1.00 0.00 O ATOM 427 CB VAL A 25 7.335 6.912 -5.334 1.00 0.00 C ATOM 428 CG1 VAL A 25 5.917 7.415 -5.122 1.00 0.00 C ATOM 429 CG2 VAL A 25 7.612 6.714 -6.816 1.00 0.00 C ATOM 0 H VAL A 25 9.795 6.868 -5.836 1.00 0.00 H new ATOM 0 HA VAL A 25 8.125 8.893 -5.033 1.00 0.00 H new ATOM 0 HB VAL A 25 7.441 5.946 -4.841 1.00 0.00 H new ATOM 0 HG11 VAL A 25 5.212 6.719 -5.577 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.714 7.491 -4.054 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.806 8.396 -5.583 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.878 6.026 -7.235 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.545 7.673 -7.330 1.00 0.00 H new ATOM 0 HG23 VAL A 25 8.612 6.301 -6.947 1.00 0.00 H new ATOM 439 N LEU A 26 8.645 6.658 -2.636 1.00 0.00 N ATOM 440 CA LEU A 26 8.612 6.454 -1.196 1.00 0.00 C ATOM 441 C LEU A 26 9.230 7.645 -0.466 1.00 0.00 C ATOM 442 O LEU A 26 8.641 8.181 0.472 1.00 0.00 O ATOM 443 CB LEU A 26 9.347 5.165 -0.836 1.00 0.00 C ATOM 444 CG LEU A 26 8.508 4.158 -0.054 1.00 0.00 C ATOM 445 CD1 LEU A 26 8.951 2.736 -0.353 1.00 0.00 C ATOM 446 CD2 LEU A 26 8.599 4.448 1.429 1.00 0.00 C ATOM 0 H LEU A 26 9.006 5.865 -3.166 1.00 0.00 H new ATOM 0 HA LEU A 26 7.572 6.367 -0.880 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.698 4.693 -1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.231 5.417 -0.249 1.00 0.00 H new ATOM 0 HG LEU A 26 7.468 4.256 -0.366 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.338 2.037 0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.836 2.535 -1.418 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.997 2.614 -0.072 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.997 3.724 1.979 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.638 4.375 1.751 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.228 5.454 1.627 1.00 0.00 H new ATOM 458 N LYS A 27 10.400 8.080 -0.930 1.00 0.00 N ATOM 459 CA LYS A 27 11.076 9.226 -0.332 1.00 0.00 C ATOM 460 C LYS A 27 10.365 10.526 -0.700 1.00 0.00 C ATOM 461 O LYS A 27 10.089 11.366 0.156 1.00 0.00 O ATOM 462 CB LYS A 27 12.537 9.282 -0.785 1.00 0.00 C ATOM 463 CG LYS A 27 13.256 7.946 -0.696 1.00 0.00 C ATOM 464 CD LYS A 27 13.609 7.598 0.741 1.00 0.00 C ATOM 465 CE LYS A 27 14.589 6.437 0.807 1.00 0.00 C ATOM 466 NZ LYS A 27 14.264 5.378 -0.188 1.00 0.00 N ATOM 0 H LYS A 27 10.896 7.658 -1.715 1.00 0.00 H new ATOM 0 HA LYS A 27 11.047 9.109 0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.575 9.637 -1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.069 10.012 -0.176 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.625 7.163 -1.116 1.00 0.00 H new ATOM 0 HG3 LYS A 27 14.165 7.980 -1.297 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.042 8.470 1.232 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.702 7.342 1.288 1.00 0.00 H new ATOM 0 HE2 LYS A 27 15.600 6.805 0.629 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.578 6.009 1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 14.794 4.513 0.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.244 5.177 -0.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 14.526 5.704 -1.140 1.00 0.00 H new ATOM 480 N GLU A 28 10.057 10.663 -1.982 1.00 0.00 N ATOM 481 CA GLU A 28 9.356 11.807 -2.507 1.00 0.00 C ATOM 482 C GLU A 28 8.102 12.080 -1.703 1.00 0.00 C ATOM 483 O GLU A 28 7.832 13.216 -1.312 1.00 0.00 O ATOM 484 CB GLU A 28 9.012 11.495 -3.962 1.00 0.00 C ATOM 485 CG GLU A 28 10.217 11.402 -4.900 1.00 0.00 C ATOM 486 CD GLU A 28 11.581 11.522 -4.225 1.00 0.00 C ATOM 487 OE1 GLU A 28 11.846 12.572 -3.602 1.00 0.00 O ATOM 488 OE2 GLU A 28 12.394 10.583 -4.356 1.00 0.00 O ATOM 0 H GLU A 28 10.294 9.968 -2.690 1.00 0.00 H new ATOM 0 HA GLU A 28 9.976 12.702 -2.444 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.468 10.551 -3.998 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.338 12.266 -4.335 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.174 10.449 -5.427 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.132 12.186 -5.652 1.00 0.00 H new ATOM 495 N LEU A 29 7.360 11.022 -1.425 1.00 0.00 N ATOM 496 CA LEU A 29 6.169 11.131 -0.608 1.00 0.00 C ATOM 497 C LEU A 29 6.517 11.759 0.729 1.00 0.00 C ATOM 498 O LEU A 29 6.026 12.838 1.064 1.00 0.00 O ATOM 499 CB LEU A 29 5.551 9.756 -0.390 1.00 0.00 C ATOM 500 CG LEU A 29 4.436 9.408 -1.370 1.00 0.00 C ATOM 501 CD1 LEU A 29 4.927 9.528 -2.805 1.00 0.00 C ATOM 502 CD2 LEU A 29 3.914 8.011 -1.097 1.00 0.00 C ATOM 0 H LEU A 29 7.563 10.078 -1.754 1.00 0.00 H new ATOM 0 HA LEU A 29 5.446 11.763 -1.123 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.334 9.002 -0.466 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.156 9.704 0.625 1.00 0.00 H new ATOM 0 HG LEU A 29 3.619 10.116 -1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.117 9.276 -3.489 1.00 0.00 H new ATOM 0 HD12 LEU A 29 5.255 10.550 -2.993 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.761 8.844 -2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.118 7.775 -1.804 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.725 7.291 -1.210 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.523 7.961 -0.081 1.00 0.00 H new ATOM 514 N ASP A 30 7.400 11.068 1.465 1.00 0.00 N ATOM 515 CA ASP A 30 7.882 11.484 2.783 1.00 0.00 C ATOM 516 C ASP A 30 8.161 10.254 3.647 1.00 0.00 C ATOM 517 O ASP A 30 7.761 10.196 4.810 1.00 0.00 O ATOM 518 CB ASP A 30 6.877 12.376 3.502 1.00 0.00 C ATOM 519 CG ASP A 30 7.186 13.851 3.346 1.00 0.00 C ATOM 520 OD1 ASP A 30 8.383 14.205 3.291 1.00 0.00 O ATOM 521 OD2 ASP A 30 6.231 14.655 3.280 1.00 0.00 O ATOM 0 H ASP A 30 7.805 10.186 1.151 1.00 0.00 H new ATOM 0 HA ASP A 30 8.797 12.055 2.628 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.878 12.176 3.115 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.865 12.122 4.562 1.00 0.00 H new ATOM 526 N ALA A 31 8.814 9.252 3.069 1.00 0.00 N ATOM 527 CA ALA A 31 9.077 8.017 3.794 1.00 0.00 C ATOM 528 C ALA A 31 10.060 7.120 3.052 1.00 0.00 C ATOM 529 O ALA A 31 10.422 7.385 1.908 1.00 0.00 O ATOM 530 CB ALA A 31 7.769 7.276 4.023 1.00 0.00 C ATOM 0 H ALA A 31 9.167 9.270 2.112 1.00 0.00 H new ATOM 0 HA ALA A 31 9.530 8.278 4.750 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.965 6.351 4.566 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.093 7.902 4.605 1.00 0.00 H new ATOM 0 HB3 ALA A 31 7.310 7.043 3.062 1.00 0.00 H new ATOM 536 N HIS A 32 10.472 6.044 3.710 1.00 0.00 N ATOM 537 CA HIS A 32 11.381 5.080 3.108 1.00 0.00 C ATOM 538 C HIS A 32 10.788 3.681 3.197 1.00 0.00 C ATOM 539 O HIS A 32 9.985 3.396 4.084 1.00 0.00 O ATOM 540 CB HIS A 32 12.750 5.113 3.789 1.00 0.00 C ATOM 541 CG HIS A 32 13.118 6.450 4.356 1.00 0.00 C ATOM 542 ND1 HIS A 32 12.343 7.112 5.286 1.00 0.00 N ATOM 543 CD2 HIS A 32 14.183 7.251 4.118 1.00 0.00 C ATOM 544 CE1 HIS A 32 12.917 8.261 5.596 1.00 0.00 C ATOM 545 NE2 HIS A 32 14.034 8.368 4.901 1.00 0.00 N ATOM 0 H HIS A 32 10.189 5.817 4.664 1.00 0.00 H new ATOM 0 HA HIS A 32 11.517 5.349 2.060 1.00 0.00 H new ATOM 0 HB2 HIS A 32 12.763 4.374 4.590 1.00 0.00 H new ATOM 0 HB3 HIS A 32 13.510 4.814 3.067 1.00 0.00 H new ATOM 0 HD2 HIS A 32 14.998 7.049 3.439 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.537 8.988 6.298 1.00 0.00 H new ATOM 0 HE2 HIS A 32 14.682 9.155 4.940 1.00 0.00 H new ATOM 554 N PRO A 33 11.133 2.802 2.245 1.00 0.00 N ATOM 555 CA PRO A 33 10.610 1.442 2.214 1.00 0.00 C ATOM 556 C PRO A 33 10.825 0.723 3.539 1.00 0.00 C ATOM 557 O PRO A 33 9.915 0.079 4.058 1.00 0.00 O ATOM 558 CB PRO A 33 11.395 0.768 1.083 1.00 0.00 C ATOM 559 CG PRO A 33 12.549 1.670 0.810 1.00 0.00 C ATOM 560 CD PRO A 33 12.071 3.050 1.147 1.00 0.00 C ATOM 0 HA PRO A 33 9.533 1.419 2.051 1.00 0.00 H new ATOM 0 HB2 PRO A 33 11.734 -0.225 1.378 1.00 0.00 H new ATOM 0 HB3 PRO A 33 10.775 0.643 0.195 1.00 0.00 H new ATOM 0 HG2 PRO A 33 13.413 1.396 1.416 1.00 0.00 H new ATOM 0 HG3 PRO A 33 12.858 1.606 -0.233 1.00 0.00 H new ATOM 0 HD2 PRO A 33 12.891 3.700 1.453 1.00 0.00 H new ATOM 0 HD3 PRO A 33 11.584 3.529 0.298 1.00 0.00 H new ATOM 568 N GLU A 34 12.014 0.883 4.110 1.00 0.00 N ATOM 569 CA GLU A 34 12.314 0.284 5.404 1.00 0.00 C ATOM 570 C GLU A 34 11.309 0.774 6.436 1.00 0.00 C ATOM 571 O GLU A 34 10.829 0.007 7.271 1.00 0.00 O ATOM 572 CB GLU A 34 13.735 0.635 5.852 1.00 0.00 C ATOM 573 CG GLU A 34 14.175 2.037 5.463 1.00 0.00 C ATOM 574 CD GLU A 34 15.241 2.034 4.384 1.00 0.00 C ATOM 575 OE1 GLU A 34 15.413 0.988 3.724 1.00 0.00 O ATOM 576 OE2 GLU A 34 15.902 3.077 4.200 1.00 0.00 O ATOM 0 H GLU A 34 12.780 1.418 3.701 1.00 0.00 H new ATOM 0 HA GLU A 34 12.244 -0.800 5.311 1.00 0.00 H new ATOM 0 HB2 GLU A 34 13.800 0.532 6.935 1.00 0.00 H new ATOM 0 HB3 GLU A 34 14.430 -0.086 5.421 1.00 0.00 H new ATOM 0 HG2 GLU A 34 13.311 2.601 5.113 1.00 0.00 H new ATOM 0 HG3 GLU A 34 14.557 2.552 6.345 1.00 0.00 H new ATOM 583 N GLN A 35 10.961 2.051 6.334 1.00 0.00 N ATOM 584 CA GLN A 35 9.972 2.651 7.214 1.00 0.00 C ATOM 585 C GLN A 35 8.593 2.096 6.905 1.00 0.00 C ATOM 586 O GLN A 35 7.913 1.547 7.771 1.00 0.00 O ATOM 587 CB GLN A 35 9.976 4.169 7.034 1.00 0.00 C ATOM 588 CG GLN A 35 10.297 4.926 8.307 1.00 0.00 C ATOM 589 CD GLN A 35 10.086 6.422 8.168 1.00 0.00 C ATOM 590 OE1 GLN A 35 9.605 6.900 7.141 1.00 0.00 O ATOM 591 NE2 GLN A 35 10.446 7.169 9.205 1.00 0.00 N ATOM 0 H GLN A 35 11.353 2.693 5.645 1.00 0.00 H new ATOM 0 HA GLN A 35 10.223 2.412 8.247 1.00 0.00 H new ATOM 0 HB2 GLN A 35 10.705 4.435 6.269 1.00 0.00 H new ATOM 0 HB3 GLN A 35 9.000 4.486 6.668 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.672 4.549 9.116 1.00 0.00 H new ATOM 0 HG3 GLN A 35 11.333 4.734 8.588 1.00 0.00 H new ATOM 0 HE21 GLN A 35 10.841 6.730 10.037 1.00 0.00 H new ATOM 0 HE22 GLN A 35 10.328 8.181 9.170 1.00 0.00 H new ATOM 600 N LEU A 36 8.206 2.229 5.648 1.00 0.00 N ATOM 601 CA LEU A 36 6.923 1.729 5.176 1.00 0.00 C ATOM 602 C LEU A 36 6.819 0.223 5.401 1.00 0.00 C ATOM 603 O LEU A 36 7.804 -0.501 5.258 1.00 0.00 O ATOM 604 CB LEU A 36 6.754 2.047 3.686 1.00 0.00 C ATOM 605 CG LEU A 36 5.573 2.945 3.328 1.00 0.00 C ATOM 606 CD1 LEU A 36 5.462 4.082 4.315 1.00 0.00 C ATOM 607 CD2 LEU A 36 5.724 3.479 1.913 1.00 0.00 C ATOM 0 H LEU A 36 8.768 2.684 4.928 1.00 0.00 H new ATOM 0 HA LEU A 36 6.130 2.220 5.740 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.668 2.522 3.329 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.650 1.108 3.143 1.00 0.00 H new ATOM 0 HG LEU A 36 4.658 2.355 3.377 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.616 4.715 4.048 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.313 3.680 5.317 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.378 4.673 4.294 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.874 4.118 1.672 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.645 4.057 1.839 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.761 2.645 1.212 1.00 0.00 H new ATOM 619 N PRO A 37 5.622 -0.276 5.754 1.00 0.00 N ATOM 620 CA PRO A 37 5.407 -1.706 5.988 1.00 0.00 C ATOM 621 C PRO A 37 5.695 -2.541 4.747 1.00 0.00 C ATOM 622 O PRO A 37 5.398 -2.129 3.626 1.00 0.00 O ATOM 623 CB PRO A 37 3.929 -1.810 6.358 1.00 0.00 C ATOM 624 CG PRO A 37 3.510 -0.426 6.726 1.00 0.00 C ATOM 625 CD PRO A 37 4.390 0.506 5.942 1.00 0.00 C ATOM 0 HA PRO A 37 6.074 -2.086 6.761 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.341 -2.188 5.522 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.780 -2.499 7.190 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.459 -0.262 6.487 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.623 -0.258 7.797 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.938 0.781 4.989 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.580 1.433 6.484 1.00 0.00 H new ATOM 633 N LYS A 38 6.264 -3.722 4.956 1.00 0.00 N ATOM 634 CA LYS A 38 6.576 -4.622 3.856 1.00 0.00 C ATOM 635 C LYS A 38 5.744 -5.890 3.964 1.00 0.00 C ATOM 636 O LYS A 38 5.780 -6.581 4.981 1.00 0.00 O ATOM 637 CB LYS A 38 8.070 -4.988 3.835 1.00 0.00 C ATOM 638 CG LYS A 38 8.987 -4.024 4.581 1.00 0.00 C ATOM 639 CD LYS A 38 9.559 -2.969 3.652 1.00 0.00 C ATOM 640 CE LYS A 38 10.817 -3.464 2.957 1.00 0.00 C ATOM 641 NZ LYS A 38 12.052 -2.941 3.602 1.00 0.00 N ATOM 0 H LYS A 38 6.518 -4.078 5.878 1.00 0.00 H new ATOM 0 HA LYS A 38 6.337 -4.104 2.927 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.190 -5.983 4.264 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.398 -5.047 2.797 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.432 -3.540 5.385 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.801 -4.581 5.046 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.813 -2.696 2.906 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.786 -2.067 4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.834 -4.554 2.971 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.797 -3.159 1.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.884 -3.406 3.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 12.116 -1.914 3.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.020 -3.136 4.623 1.00 0.00 H new ATOM 655 N ILE A 39 5.000 -6.200 2.909 1.00 0.00 N ATOM 656 CA ILE A 39 4.175 -7.393 2.897 1.00 0.00 C ATOM 657 C ILE A 39 4.908 -8.546 2.231 1.00 0.00 C ATOM 658 O ILE A 39 5.390 -8.431 1.105 1.00 0.00 O ATOM 659 CB ILE A 39 2.825 -7.148 2.216 1.00 0.00 C ATOM 660 CG1 ILE A 39 2.257 -5.798 2.657 1.00 0.00 C ATOM 661 CG2 ILE A 39 1.856 -8.266 2.558 1.00 0.00 C ATOM 662 CD1 ILE A 39 2.231 -5.619 4.161 1.00 0.00 C ATOM 0 H ILE A 39 4.954 -5.642 2.056 1.00 0.00 H new ATOM 0 HA ILE A 39 3.974 -7.659 3.935 1.00 0.00 H new ATOM 0 HB ILE A 39 2.969 -7.133 1.136 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.852 -5.000 2.214 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.244 -5.694 2.269 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.900 -8.081 2.068 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.262 -9.217 2.214 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.710 -8.303 3.637 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.817 -4.640 4.404 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.612 -6.396 4.609 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.245 -5.691 4.554 1.00 0.00 H new ATOM 674 N LYS A 40 5.040 -9.636 2.973 1.00 0.00 N ATOM 675 CA LYS A 40 5.781 -10.800 2.515 1.00 0.00 C ATOM 676 C LYS A 40 5.227 -11.362 1.216 1.00 0.00 C ATOM 677 O LYS A 40 4.040 -11.229 0.920 1.00 0.00 O ATOM 678 CB LYS A 40 5.765 -11.876 3.597 1.00 0.00 C ATOM 679 CG LYS A 40 6.302 -11.387 4.928 1.00 0.00 C ATOM 680 CD LYS A 40 7.819 -11.487 4.979 1.00 0.00 C ATOM 681 CE LYS A 40 8.271 -12.703 5.771 1.00 0.00 C ATOM 682 NZ LYS A 40 9.033 -12.322 6.992 1.00 0.00 N ATOM 0 H LYS A 40 4.638 -9.737 3.905 1.00 0.00 H new ATOM 0 HA LYS A 40 6.805 -10.483 2.319 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.744 -12.232 3.732 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.358 -12.728 3.263 1.00 0.00 H new ATOM 0 HG2 LYS A 40 5.997 -10.353 5.088 1.00 0.00 H new ATOM 0 HG3 LYS A 40 5.869 -11.976 5.736 1.00 0.00 H new ATOM 0 HD2 LYS A 40 8.215 -11.544 3.965 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.229 -10.584 5.431 1.00 0.00 H new ATOM 0 HE2 LYS A 40 7.401 -13.294 6.057 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.893 -13.337 5.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.322 -13.181 7.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.878 -11.780 6.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.432 -11.739 7.608 1.00 0.00 H new ATOM 696 N THR A 41 6.101 -12.007 0.449 1.00 0.00 N ATOM 697 CA THR A 41 5.702 -12.627 -0.806 1.00 0.00 C ATOM 698 C THR A 41 4.720 -13.770 -0.550 1.00 0.00 C ATOM 699 O THR A 41 4.000 -14.193 -1.453 1.00 0.00 O ATOM 700 CB THR A 41 6.929 -13.127 -1.567 1.00 0.00 C ATOM 701 OG1 THR A 41 7.676 -14.037 -0.778 1.00 0.00 O ATOM 702 CG2 THR A 41 7.859 -12.014 -1.995 1.00 0.00 C ATOM 0 H THR A 41 7.090 -12.113 0.676 1.00 0.00 H new ATOM 0 HA THR A 41 5.201 -11.878 -1.419 1.00 0.00 H new ATOM 0 HB THR A 41 6.537 -13.614 -2.460 1.00 0.00 H new ATOM 0 HG1 THR A 41 8.633 -13.879 -0.915 1.00 0.00 H new ATOM 0 HG21 THR A 41 8.710 -12.436 -2.530 1.00 0.00 H new ATOM 0 HG22 THR A 41 7.325 -11.325 -2.649 1.00 0.00 H new ATOM 0 HG23 THR A 41 8.214 -11.478 -1.115 1.00 0.00 H new ATOM 710 N THR A 42 4.676 -14.254 0.690 1.00 0.00 N ATOM 711 CA THR A 42 3.724 -15.288 1.071 1.00 0.00 C ATOM 712 C THR A 42 2.359 -14.655 1.327 1.00 0.00 C ATOM 713 O THR A 42 1.319 -15.281 1.127 1.00 0.00 O ATOM 714 CB THR A 42 4.203 -16.031 2.319 1.00 0.00 C ATOM 715 OG1 THR A 42 4.649 -15.116 3.305 1.00 0.00 O ATOM 716 CG2 THR A 42 5.332 -16.998 2.043 1.00 0.00 C ATOM 0 H THR A 42 5.289 -13.945 1.445 1.00 0.00 H new ATOM 0 HA THR A 42 3.642 -16.008 0.257 1.00 0.00 H new ATOM 0 HB THR A 42 3.340 -16.598 2.668 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.950 -15.609 4.097 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.624 -17.491 2.970 1.00 0.00 H new ATOM 0 HG22 THR A 42 5.002 -17.746 1.322 1.00 0.00 H new ATOM 0 HG23 THR A 42 6.185 -16.455 1.637 1.00 0.00 H new ATOM 724 N ASP A 43 2.384 -13.386 1.728 1.00 0.00 N ATOM 725 CA ASP A 43 1.170 -12.621 1.975 1.00 0.00 C ATOM 726 C ASP A 43 0.465 -12.304 0.661 1.00 0.00 C ATOM 727 O ASP A 43 1.074 -12.350 -0.407 1.00 0.00 O ATOM 728 CB ASP A 43 1.496 -11.325 2.721 1.00 0.00 C ATOM 729 CG ASP A 43 1.816 -11.564 4.183 1.00 0.00 C ATOM 730 OD1 ASP A 43 2.609 -12.482 4.476 1.00 0.00 O ATOM 731 OD2 ASP A 43 1.273 -10.831 5.036 1.00 0.00 O ATOM 0 H ASP A 43 3.245 -12.863 1.890 1.00 0.00 H new ATOM 0 HA ASP A 43 0.505 -13.223 2.594 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.344 -10.837 2.241 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.650 -10.642 2.644 1.00 0.00 H new ATOM 736 N PRO A 44 -0.857 -12.082 0.714 1.00 0.00 N ATOM 737 CA PRO A 44 -1.665 -11.779 -0.473 1.00 0.00 C ATOM 738 C PRO A 44 -1.041 -10.703 -1.351 1.00 0.00 C ATOM 739 O PRO A 44 -1.337 -10.617 -2.543 1.00 0.00 O ATOM 740 CB PRO A 44 -3.005 -11.300 0.099 1.00 0.00 C ATOM 741 CG PRO A 44 -2.757 -11.065 1.552 1.00 0.00 C ATOM 742 CD PRO A 44 -1.654 -12.007 1.942 1.00 0.00 C ATOM 0 HA PRO A 44 -1.758 -12.650 -1.122 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.339 -10.387 -0.395 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.785 -12.047 -0.050 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.469 -10.030 1.736 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.657 -11.255 2.137 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.072 -11.626 2.782 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.039 -12.983 2.237 1.00 0.00 H new ATOM 750 N VAL A 45 -0.138 -9.916 -0.782 1.00 0.00 N ATOM 751 CA VAL A 45 0.519 -8.863 -1.535 1.00 0.00 C ATOM 752 C VAL A 45 1.109 -9.410 -2.832 1.00 0.00 C ATOM 753 O VAL A 45 1.011 -8.781 -3.886 1.00 0.00 O ATOM 754 CB VAL A 45 1.647 -8.201 -0.713 1.00 0.00 C ATOM 755 CG1 VAL A 45 2.780 -9.189 -0.468 1.00 0.00 C ATOM 756 CG2 VAL A 45 2.158 -6.952 -1.416 1.00 0.00 C ATOM 0 H VAL A 45 0.153 -9.988 0.193 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.240 -8.115 -1.765 1.00 0.00 H new ATOM 0 HB VAL A 45 1.241 -7.903 0.254 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.566 -8.705 0.112 1.00 0.00 H new ATOM 0 HG12 VAL A 45 2.400 -10.049 0.083 1.00 0.00 H new ATOM 0 HG13 VAL A 45 3.187 -9.520 -1.423 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.952 -6.499 -0.822 1.00 0.00 H new ATOM 0 HG22 VAL A 45 2.547 -7.221 -2.398 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.341 -6.240 -1.532 1.00 0.00 H new ATOM 766 N ALA A 46 1.731 -10.582 -2.740 1.00 0.00 N ATOM 767 CA ALA A 46 2.342 -11.215 -3.902 1.00 0.00 C ATOM 768 C ALA A 46 1.285 -11.756 -4.858 1.00 0.00 C ATOM 769 O ALA A 46 1.319 -11.470 -6.056 1.00 0.00 O ATOM 770 CB ALA A 46 3.274 -12.330 -3.462 1.00 0.00 C ATOM 0 H ALA A 46 1.825 -11.111 -1.873 1.00 0.00 H new ATOM 0 HA ALA A 46 2.919 -10.458 -4.434 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.724 -12.795 -4.339 1.00 0.00 H new ATOM 0 HB2 ALA A 46 4.058 -11.919 -2.826 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.709 -13.077 -2.905 1.00 0.00 H new ATOM 776 N LYS A 47 0.340 -12.531 -4.329 1.00 0.00 N ATOM 777 CA LYS A 47 -0.721 -13.093 -5.157 1.00 0.00 C ATOM 778 C LYS A 47 -1.435 -11.974 -5.907 1.00 0.00 C ATOM 779 O LYS A 47 -1.857 -12.145 -7.050 1.00 0.00 O ATOM 780 CB LYS A 47 -1.704 -13.917 -4.308 1.00 0.00 C ATOM 781 CG LYS A 47 -2.823 -13.111 -3.659 1.00 0.00 C ATOM 782 CD LYS A 47 -3.858 -14.017 -3.013 1.00 0.00 C ATOM 783 CE LYS A 47 -5.075 -13.232 -2.553 1.00 0.00 C ATOM 784 NZ LYS A 47 -6.185 -13.293 -3.546 1.00 0.00 N ATOM 0 H LYS A 47 0.288 -12.781 -3.342 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.279 -13.772 -5.887 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.149 -14.687 -4.938 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.144 -14.430 -3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.403 -12.443 -2.907 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.304 -12.484 -4.410 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.166 -14.784 -3.723 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.412 -14.531 -2.162 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.421 -13.626 -1.597 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.794 -12.192 -2.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.996 -12.745 -3.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.864 -12.894 -4.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.471 -14.283 -3.687 1.00 0.00 H new ATOM 798 N ALA A 48 -1.528 -10.814 -5.262 1.00 0.00 N ATOM 799 CA ALA A 48 -2.130 -9.649 -5.881 1.00 0.00 C ATOM 800 C ALA A 48 -1.160 -9.027 -6.874 1.00 0.00 C ATOM 801 O ALA A 48 0.043 -8.961 -6.624 1.00 0.00 O ATOM 802 CB ALA A 48 -2.542 -8.632 -4.831 1.00 0.00 C ATOM 0 H ALA A 48 -1.192 -10.661 -4.311 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.026 -9.965 -6.415 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.991 -7.767 -5.319 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.266 -9.083 -4.153 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.665 -8.316 -4.267 1.00 0.00 H new ATOM 808 N ILE A 49 -1.684 -8.610 -8.017 1.00 0.00 N ATOM 809 CA ILE A 49 -0.870 -8.018 -9.077 1.00 0.00 C ATOM 810 C ILE A 49 0.422 -8.807 -9.311 1.00 0.00 C ATOM 811 O ILE A 49 1.410 -8.264 -9.800 1.00 0.00 O ATOM 812 CB ILE A 49 -0.522 -6.541 -8.789 1.00 0.00 C ATOM 813 CG1 ILE A 49 0.411 -6.416 -7.569 1.00 0.00 C ATOM 814 CG2 ILE A 49 -1.797 -5.725 -8.602 1.00 0.00 C ATOM 815 CD1 ILE A 49 -0.297 -6.335 -6.230 1.00 0.00 C ATOM 0 H ILE A 49 -2.678 -8.670 -8.238 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.479 -8.061 -9.980 1.00 0.00 H new ATOM 0 HB ILE A 49 0.016 -6.140 -9.648 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.085 -7.272 -7.556 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.028 -5.526 -7.692 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.538 -4.686 -8.400 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.400 -5.779 -9.509 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.366 -6.127 -7.764 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.441 -6.249 -5.433 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.950 -5.462 -6.216 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.892 -7.235 -6.078 1.00 0.00 H new ATOM 827 N GLY A 50 0.404 -10.097 -8.978 1.00 0.00 N ATOM 828 CA GLY A 50 1.571 -10.940 -9.180 1.00 0.00 C ATOM 829 C GLY A 50 2.874 -10.272 -8.777 1.00 0.00 C ATOM 830 O GLY A 50 3.854 -10.314 -9.521 1.00 0.00 O ATOM 0 H GLY A 50 -0.401 -10.574 -8.571 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.450 -11.859 -8.607 1.00 0.00 H new ATOM 0 HA3 GLY A 50 1.627 -11.225 -10.231 1.00 0.00 H new ATOM 834 N ALA A 51 2.893 -9.666 -7.594 1.00 0.00 N ATOM 835 CA ALA A 51 4.100 -9.005 -7.102 1.00 0.00 C ATOM 836 C ALA A 51 5.204 -10.016 -6.839 1.00 0.00 C ATOM 837 O ALA A 51 4.941 -11.195 -6.604 1.00 0.00 O ATOM 838 CB ALA A 51 3.811 -8.208 -5.838 1.00 0.00 C ATOM 0 H ALA A 51 2.094 -9.618 -6.962 1.00 0.00 H new ATOM 0 HA ALA A 51 4.436 -8.315 -7.876 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.727 -7.727 -5.494 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.059 -7.448 -6.051 1.00 0.00 H new ATOM 0 HB3 ALA A 51 3.440 -8.878 -5.062 1.00 0.00 H new ATOM 844 N LYS A 52 6.442 -9.542 -6.874 1.00 0.00 N ATOM 845 CA LYS A 52 7.589 -10.401 -6.633 1.00 0.00 C ATOM 846 C LYS A 52 8.476 -9.827 -5.534 1.00 0.00 C ATOM 847 O LYS A 52 8.370 -8.651 -5.185 1.00 0.00 O ATOM 848 CB LYS A 52 8.390 -10.602 -7.922 1.00 0.00 C ATOM 849 CG LYS A 52 9.287 -9.430 -8.292 1.00 0.00 C ATOM 850 CD LYS A 52 10.293 -9.820 -9.362 1.00 0.00 C ATOM 851 CE LYS A 52 10.425 -8.743 -10.425 1.00 0.00 C ATOM 852 NZ LYS A 52 11.324 -9.166 -11.536 1.00 0.00 N ATOM 0 H LYS A 52 6.676 -8.568 -7.067 1.00 0.00 H new ATOM 0 HA LYS A 52 7.222 -11.372 -6.300 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.005 -11.496 -7.818 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.696 -10.786 -8.742 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.676 -8.601 -8.649 1.00 0.00 H new ATOM 0 HG3 LYS A 52 9.814 -9.079 -7.405 1.00 0.00 H new ATOM 0 HD2 LYS A 52 11.265 -9.998 -8.901 1.00 0.00 H new ATOM 0 HD3 LYS A 52 9.985 -10.756 -9.828 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.440 -8.506 -10.826 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.813 -7.831 -9.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.388 -8.404 -12.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 12.272 -9.368 -11.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.941 -10.022 -11.986 1.00 0.00 H new ATOM 866 N ARG A 53 9.328 -10.674 -4.976 1.00 0.00 N ATOM 867 CA ARG A 53 10.230 -10.259 -3.911 1.00 0.00 C ATOM 868 C ARG A 53 11.083 -9.074 -4.349 1.00 0.00 C ATOM 869 O ARG A 53 12.075 -9.237 -5.060 1.00 0.00 O ATOM 870 CB ARG A 53 11.123 -11.425 -3.492 1.00 0.00 C ATOM 871 CG ARG A 53 11.465 -11.427 -2.014 1.00 0.00 C ATOM 872 CD ARG A 53 12.493 -10.356 -1.688 1.00 0.00 C ATOM 873 NE ARG A 53 13.804 -10.928 -1.393 1.00 0.00 N ATOM 874 CZ ARG A 53 14.918 -10.208 -1.299 1.00 0.00 C ATOM 875 NH1 ARG A 53 14.878 -8.894 -1.473 1.00 0.00 N ATOM 876 NH2 ARG A 53 16.072 -10.802 -1.031 1.00 0.00 N ATOM 0 H ARG A 53 9.414 -11.655 -5.243 1.00 0.00 H new ATOM 0 HA ARG A 53 9.628 -9.948 -3.057 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.625 -12.362 -3.742 1.00 0.00 H new ATOM 0 HB3 ARG A 53 12.046 -11.391 -4.070 1.00 0.00 H new ATOM 0 HG2 ARG A 53 10.561 -11.258 -1.428 1.00 0.00 H new ATOM 0 HG3 ARG A 53 11.852 -12.405 -1.728 1.00 0.00 H new ATOM 0 HD2 ARG A 53 12.579 -9.668 -2.529 1.00 0.00 H new ATOM 0 HD3 ARG A 53 12.151 -9.773 -0.833 1.00 0.00 H new ATOM 0 HE ARG A 53 13.869 -11.936 -1.251 1.00 0.00 H new ATOM 0 HH11 ARG A 53 13.992 -8.434 -1.679 1.00 0.00 H new ATOM 0 HH12 ARG A 53 15.734 -8.344 -1.400 1.00 0.00 H new ATOM 0 HH21 ARG A 53 16.106 -11.813 -0.897 1.00 0.00 H new ATOM 0 HH22 ARG A 53 16.926 -10.249 -0.959 1.00 0.00 H new ATOM 890 N GLY A 54 10.689 -7.879 -3.918 1.00 0.00 N ATOM 891 CA GLY A 54 11.425 -6.680 -4.276 1.00 0.00 C ATOM 892 C GLY A 54 10.596 -5.714 -5.102 1.00 0.00 C ATOM 893 O GLY A 54 11.140 -4.831 -5.766 1.00 0.00 O ATOM 0 H GLY A 54 9.873 -7.720 -3.327 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.762 -6.180 -3.368 1.00 0.00 H new ATOM 0 HA3 GLY A 54 12.317 -6.959 -4.836 1.00 0.00 H new ATOM 897 N ASP A 55 9.277 -5.875 -5.058 1.00 0.00 N ATOM 898 CA ASP A 55 8.378 -5.022 -5.817 1.00 0.00 C ATOM 899 C ASP A 55 7.497 -4.191 -4.892 1.00 0.00 C ATOM 900 O ASP A 55 6.825 -4.731 -4.012 1.00 0.00 O ATOM 901 CB ASP A 55 7.497 -5.879 -6.725 1.00 0.00 C ATOM 902 CG ASP A 55 7.943 -5.841 -8.174 1.00 0.00 C ATOM 903 OD1 ASP A 55 9.159 -5.688 -8.416 1.00 0.00 O ATOM 904 OD2 ASP A 55 7.076 -5.961 -9.066 1.00 0.00 O ATOM 0 H ASP A 55 8.809 -6.591 -4.502 1.00 0.00 H new ATOM 0 HA ASP A 55 8.982 -4.343 -6.420 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.511 -6.910 -6.371 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.466 -5.533 -6.657 1.00 0.00 H new ATOM 909 N ILE A 56 7.480 -2.881 -5.109 1.00 0.00 N ATOM 910 CA ILE A 56 6.647 -1.992 -4.309 1.00 0.00 C ATOM 911 C ILE A 56 5.336 -1.706 -5.024 1.00 0.00 C ATOM 912 O ILE A 56 5.301 -1.559 -6.246 1.00 0.00 O ATOM 913 CB ILE A 56 7.360 -0.660 -3.994 1.00 0.00 C ATOM 914 CG1 ILE A 56 8.646 -0.928 -3.218 1.00 0.00 C ATOM 915 CG2 ILE A 56 6.445 0.272 -3.204 1.00 0.00 C ATOM 916 CD1 ILE A 56 9.897 -0.802 -4.059 1.00 0.00 C ATOM 0 H ILE A 56 8.031 -2.413 -5.829 1.00 0.00 H new ATOM 0 HA ILE A 56 6.449 -2.502 -3.366 1.00 0.00 H new ATOM 0 HB ILE A 56 7.610 -0.170 -4.935 1.00 0.00 H new ATOM 0 HG12 ILE A 56 8.708 -0.231 -2.382 1.00 0.00 H new ATOM 0 HG13 ILE A 56 8.603 -1.931 -2.794 1.00 0.00 H new ATOM 0 HG21 ILE A 56 6.969 1.204 -2.994 1.00 0.00 H new ATOM 0 HG22 ILE A 56 5.549 0.483 -3.788 1.00 0.00 H new ATOM 0 HG23 ILE A 56 6.162 -0.205 -2.266 1.00 0.00 H new ATOM 0 HD11 ILE A 56 10.772 -1.006 -3.442 1.00 0.00 H new ATOM 0 HD12 ILE A 56 9.857 -1.518 -4.880 1.00 0.00 H new ATOM 0 HD13 ILE A 56 9.964 0.209 -4.462 1.00 0.00 H new ATOM 928 N VAL A 57 4.256 -1.636 -4.258 1.00 0.00 N ATOM 929 CA VAL A 57 2.942 -1.384 -4.824 1.00 0.00 C ATOM 930 C VAL A 57 2.471 0.033 -4.516 1.00 0.00 C ATOM 931 O VAL A 57 2.686 0.544 -3.416 1.00 0.00 O ATOM 932 CB VAL A 57 1.900 -2.383 -4.296 1.00 0.00 C ATOM 933 CG1 VAL A 57 1.731 -2.230 -2.793 1.00 0.00 C ATOM 934 CG2 VAL A 57 0.575 -2.199 -5.018 1.00 0.00 C ATOM 0 H VAL A 57 4.266 -1.750 -3.244 1.00 0.00 H new ATOM 0 HA VAL A 57 3.037 -1.506 -5.903 1.00 0.00 H new ATOM 0 HB VAL A 57 2.254 -3.395 -4.494 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.990 -2.945 -2.436 1.00 0.00 H new ATOM 0 HG12 VAL A 57 2.684 -2.418 -2.299 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.398 -1.217 -2.566 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.152 -2.914 -4.632 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.209 -1.185 -4.854 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.716 -2.366 -6.086 1.00 0.00 H new ATOM 944 N LYS A 58 1.832 0.659 -5.496 1.00 0.00 N ATOM 945 CA LYS A 58 1.330 2.015 -5.334 1.00 0.00 C ATOM 946 C LYS A 58 -0.192 2.002 -5.179 1.00 0.00 C ATOM 947 O LYS A 58 -0.922 1.633 -6.100 1.00 0.00 O ATOM 948 CB LYS A 58 1.794 2.881 -6.532 1.00 0.00 C ATOM 949 CG LYS A 58 0.731 3.752 -7.196 1.00 0.00 C ATOM 950 CD LYS A 58 0.270 4.883 -6.293 1.00 0.00 C ATOM 951 CE LYS A 58 1.133 6.126 -6.461 1.00 0.00 C ATOM 952 NZ LYS A 58 0.403 7.215 -7.167 1.00 0.00 N ATOM 0 H LYS A 58 1.650 0.248 -6.412 1.00 0.00 H new ATOM 0 HA LYS A 58 1.737 2.458 -4.425 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.602 3.529 -6.192 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.214 2.219 -7.289 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.130 4.168 -8.121 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.125 3.134 -7.467 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.768 5.128 -6.518 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.303 4.555 -5.254 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.455 6.480 -5.482 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.033 5.871 -7.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.087 7.893 -7.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.165 6.809 -7.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.223 7.705 -6.496 1.00 0.00 H new ATOM 966 N ILE A 59 -0.656 2.416 -4.008 1.00 0.00 N ATOM 967 CA ILE A 59 -2.083 2.488 -3.730 1.00 0.00 C ATOM 968 C ILE A 59 -2.490 3.932 -3.482 1.00 0.00 C ATOM 969 O ILE A 59 -1.757 4.681 -2.845 1.00 0.00 O ATOM 970 CB ILE A 59 -2.473 1.631 -2.511 1.00 0.00 C ATOM 971 CG1 ILE A 59 -2.079 0.171 -2.741 1.00 0.00 C ATOM 972 CG2 ILE A 59 -3.966 1.745 -2.238 1.00 0.00 C ATOM 973 CD1 ILE A 59 -0.646 -0.135 -2.364 1.00 0.00 C ATOM 0 H ILE A 59 -0.062 2.708 -3.232 1.00 0.00 H new ATOM 0 HA ILE A 59 -2.607 2.096 -4.601 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.935 2.001 -1.638 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.743 -0.471 -2.163 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -2.231 -0.077 -3.792 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -4.226 1.134 -1.374 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -4.221 2.785 -2.036 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -4.523 1.398 -3.108 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -0.437 -1.188 -2.553 1.00 0.00 H new ATOM 0 HD12 ILE A 59 0.027 0.482 -2.960 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.494 0.080 -1.306 1.00 0.00 H new ATOM 985 N ILE A 60 -3.637 4.331 -4.016 1.00 0.00 N ATOM 986 CA ILE A 60 -4.105 5.701 -3.852 1.00 0.00 C ATOM 987 C ILE A 60 -5.510 5.750 -3.266 1.00 0.00 C ATOM 988 O ILE A 60 -6.367 4.935 -3.607 1.00 0.00 O ATOM 989 CB ILE A 60 -4.102 6.464 -5.189 1.00 0.00 C ATOM 990 CG1 ILE A 60 -2.823 6.154 -5.961 1.00 0.00 C ATOM 991 CG2 ILE A 60 -4.237 7.960 -4.948 1.00 0.00 C ATOM 992 CD1 ILE A 60 -3.068 5.479 -7.294 1.00 0.00 C ATOM 0 H ILE A 60 -4.256 3.731 -4.562 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.411 6.179 -3.161 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.956 6.139 -5.784 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.276 7.082 -6.128 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.186 5.514 -5.351 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -4.233 8.484 -5.904 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -5.173 8.162 -4.427 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -3.402 8.307 -4.340 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -2.114 5.289 -7.786 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -3.588 4.535 -7.133 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.679 6.127 -7.923 1.00 0.00 H new ATOM 1149 N VAL A 70 -1.866 8.164 -0.529 1.00 0.00 N ATOM 1150 CA VAL A 70 -1.153 7.062 -1.160 1.00 0.00 C ATOM 1151 C VAL A 70 -0.218 6.363 -0.176 1.00 0.00 C ATOM 1152 O VAL A 70 0.462 7.012 0.619 1.00 0.00 O ATOM 1153 CB VAL A 70 -0.342 7.542 -2.382 1.00 0.00 C ATOM 1154 CG1 VAL A 70 0.427 6.387 -3.010 1.00 0.00 C ATOM 1155 CG2 VAL A 70 -1.259 8.195 -3.407 1.00 0.00 C ATOM 0 HA VAL A 70 -1.909 6.351 -1.493 1.00 0.00 H new ATOM 0 HB VAL A 70 0.380 8.284 -2.042 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.991 6.750 -3.869 1.00 0.00 H new ATOM 0 HG12 VAL A 70 1.114 5.966 -2.276 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -0.273 5.617 -3.334 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -0.670 8.528 -4.262 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -2.006 7.474 -3.739 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -1.758 9.052 -2.955 1.00 0.00 H new ATOM 1165 N THR A 71 -0.187 5.035 -0.246 1.00 0.00 N ATOM 1166 CA THR A 71 0.671 4.241 0.627 1.00 0.00 C ATOM 1167 C THR A 71 1.408 3.169 -0.172 1.00 0.00 C ATOM 1168 O THR A 71 0.799 2.431 -0.948 1.00 0.00 O ATOM 1169 CB THR A 71 -0.158 3.589 1.736 1.00 0.00 C ATOM 1170 OG1 THR A 71 0.668 2.810 2.584 1.00 0.00 O ATOM 1171 CG2 THR A 71 -1.260 2.692 1.216 1.00 0.00 C ATOM 0 H THR A 71 -0.747 4.486 -0.899 1.00 0.00 H new ATOM 0 HA THR A 71 1.407 4.906 1.079 1.00 0.00 H new ATOM 0 HB THR A 71 -0.615 4.416 2.279 1.00 0.00 H new ATOM 0 HG1 THR A 71 0.122 2.402 3.288 1.00 0.00 H new ATOM 0 HG21 THR A 71 -1.807 2.263 2.056 1.00 0.00 H new ATOM 0 HG22 THR A 71 -1.943 3.275 0.598 1.00 0.00 H new ATOM 0 HG23 THR A 71 -0.825 1.890 0.619 1.00 0.00 H new ATOM 1179 N TYR A 72 2.724 3.098 0.011 1.00 0.00 N ATOM 1180 CA TYR A 72 3.546 2.124 -0.705 1.00 0.00 C ATOM 1181 C TYR A 72 3.942 0.957 0.191 1.00 0.00 C ATOM 1182 O TYR A 72 4.211 1.128 1.379 1.00 0.00 O ATOM 1183 CB TYR A 72 4.805 2.786 -1.270 1.00 0.00 C ATOM 1184 CG TYR A 72 4.578 3.530 -2.565 1.00 0.00 C ATOM 1185 CD1 TYR A 72 3.328 4.043 -2.892 1.00 0.00 C ATOM 1186 CD2 TYR A 72 5.619 3.720 -3.464 1.00 0.00 C ATOM 1187 CE1 TYR A 72 3.123 4.722 -4.078 1.00 0.00 C ATOM 1188 CE2 TYR A 72 5.424 4.402 -4.647 1.00 0.00 C ATOM 1189 CZ TYR A 72 4.174 4.897 -4.952 1.00 0.00 C ATOM 1190 OH TYR A 72 3.974 5.572 -6.136 1.00 0.00 O ATOM 0 H TYR A 72 3.244 3.702 0.648 1.00 0.00 H new ATOM 0 HA TYR A 72 2.943 1.738 -1.527 1.00 0.00 H new ATOM 0 HB2 TYR A 72 5.202 3.480 -0.529 1.00 0.00 H new ATOM 0 HB3 TYR A 72 5.565 2.021 -1.430 1.00 0.00 H new ATOM 0 HD1 TYR A 72 2.503 3.909 -2.208 1.00 0.00 H new ATOM 0 HD2 TYR A 72 6.598 3.327 -3.233 1.00 0.00 H new ATOM 0 HE1 TYR A 72 2.145 5.113 -4.318 1.00 0.00 H new ATOM 0 HE2 TYR A 72 6.247 4.548 -5.331 1.00 0.00 H new ATOM 0 HH TYR A 72 4.730 5.408 -6.738 1.00 0.00 H new ATOM 1200 N ARG A 73 3.992 -0.230 -0.401 1.00 0.00 N ATOM 1201 CA ARG A 73 4.403 -1.431 0.316 1.00 0.00 C ATOM 1202 C ARG A 73 5.363 -2.243 -0.544 1.00 0.00 C ATOM 1203 O ARG A 73 5.076 -2.526 -1.705 1.00 0.00 O ATOM 1204 CB ARG A 73 3.186 -2.278 0.694 1.00 0.00 C ATOM 1205 CG ARG A 73 2.269 -1.608 1.706 1.00 0.00 C ATOM 1206 CD ARG A 73 2.374 -2.258 3.076 1.00 0.00 C ATOM 1207 NE ARG A 73 1.065 -2.624 3.609 1.00 0.00 N ATOM 1208 CZ ARG A 73 0.110 -1.742 3.887 1.00 0.00 C ATOM 1209 NH1 ARG A 73 0.318 -0.448 3.683 1.00 0.00 N ATOM 1210 NH2 ARG A 73 -1.055 -2.153 4.370 1.00 0.00 N ATOM 0 H ARG A 73 3.752 -0.387 -1.380 1.00 0.00 H new ATOM 0 HA ARG A 73 4.910 -1.133 1.234 1.00 0.00 H new ATOM 0 HB2 ARG A 73 2.616 -2.503 -0.207 1.00 0.00 H new ATOM 0 HB3 ARG A 73 3.528 -3.230 1.100 1.00 0.00 H new ATOM 0 HG2 ARG A 73 2.524 -0.551 1.784 1.00 0.00 H new ATOM 0 HG3 ARG A 73 1.238 -1.662 1.355 1.00 0.00 H new ATOM 0 HD2 ARG A 73 3.000 -3.148 3.008 1.00 0.00 H new ATOM 0 HD3 ARG A 73 2.868 -1.573 3.765 1.00 0.00 H new ATOM 0 HE ARG A 73 0.873 -3.611 3.777 1.00 0.00 H new ATOM 0 HH11 ARG A 73 1.212 -0.128 3.312 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -0.416 0.227 3.897 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -1.219 -3.147 4.529 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -1.787 -1.475 4.583 1.00 0.00 H new ATOM 1224 N LEU A 74 6.498 -2.619 0.034 1.00 0.00 N ATOM 1225 CA LEU A 74 7.521 -3.359 -0.697 1.00 0.00 C ATOM 1226 C LEU A 74 7.427 -4.854 -0.425 1.00 0.00 C ATOM 1227 O LEU A 74 7.507 -5.290 0.724 1.00 0.00 O ATOM 1228 CB LEU A 74 8.914 -2.849 -0.290 1.00 0.00 C ATOM 1229 CG LEU A 74 10.084 -3.194 -1.231 1.00 0.00 C ATOM 1230 CD1 LEU A 74 11.364 -3.361 -0.427 1.00 0.00 C ATOM 1231 CD2 LEU A 74 9.807 -4.451 -2.051 1.00 0.00 C ATOM 0 H LEU A 74 6.734 -2.424 1.007 1.00 0.00 H new ATOM 0 HA LEU A 74 7.360 -3.197 -1.763 1.00 0.00 H new ATOM 0 HB2 LEU A 74 8.864 -1.764 -0.194 1.00 0.00 H new ATOM 0 HB3 LEU A 74 9.145 -3.246 0.699 1.00 0.00 H new ATOM 0 HG LEU A 74 10.200 -2.368 -1.932 1.00 0.00 H new ATOM 0 HD11 LEU A 74 12.187 -3.605 -1.099 1.00 0.00 H new ATOM 0 HD12 LEU A 74 11.588 -2.432 0.098 1.00 0.00 H new ATOM 0 HD13 LEU A 74 11.236 -4.166 0.297 1.00 0.00 H new ATOM 0 HD21 LEU A 74 10.658 -4.657 -2.700 1.00 0.00 H new ATOM 0 HD22 LEU A 74 9.650 -5.296 -1.380 1.00 0.00 H new ATOM 0 HD23 LEU A 74 8.915 -4.300 -2.659 1.00 0.00 H new ATOM 1243 N VAL A 75 7.283 -5.642 -1.488 1.00 0.00 N ATOM 1244 CA VAL A 75 7.228 -7.092 -1.347 1.00 0.00 C ATOM 1245 C VAL A 75 8.598 -7.624 -0.941 1.00 0.00 C ATOM 1246 O VAL A 75 9.574 -7.487 -1.677 1.00 0.00 O ATOM 1247 CB VAL A 75 6.760 -7.783 -2.647 1.00 0.00 C ATOM 1248 CG1 VAL A 75 6.794 -9.297 -2.499 1.00 0.00 C ATOM 1249 CG2 VAL A 75 5.367 -7.320 -3.021 1.00 0.00 C ATOM 0 H VAL A 75 7.203 -5.304 -2.447 1.00 0.00 H new ATOM 0 HA VAL A 75 6.497 -7.321 -0.571 1.00 0.00 H new ATOM 0 HB VAL A 75 7.446 -7.503 -3.446 1.00 0.00 H new ATOM 0 HG11 VAL A 75 6.460 -9.761 -3.427 1.00 0.00 H new ATOM 0 HG12 VAL A 75 7.812 -9.618 -2.278 1.00 0.00 H new ATOM 0 HG13 VAL A 75 6.134 -9.598 -1.685 1.00 0.00 H new ATOM 0 HG21 VAL A 75 5.053 -7.817 -3.939 1.00 0.00 H new ATOM 0 HG22 VAL A 75 4.673 -7.569 -2.218 1.00 0.00 H new ATOM 0 HG23 VAL A 75 5.371 -6.241 -3.175 1.00 0.00 H new ATOM 1259 N GLN A 76 8.664 -8.211 0.247 1.00 0.00 N ATOM 1260 CA GLN A 76 9.920 -8.727 0.781 1.00 0.00 C ATOM 1261 C GLN A 76 9.801 -10.206 1.141 1.00 0.00 C ATOM 1262 O GLN A 76 8.710 -10.705 1.398 1.00 0.00 O ATOM 1263 CB GLN A 76 10.344 -7.911 2.005 1.00 0.00 C ATOM 1264 CG GLN A 76 9.554 -8.244 3.254 1.00 0.00 C ATOM 1265 CD GLN A 76 10.062 -7.517 4.483 1.00 0.00 C ATOM 1266 OE1 GLN A 76 10.918 -6.638 4.389 1.00 0.00 O ATOM 1267 NE2 GLN A 76 9.536 -7.884 5.647 1.00 0.00 N ATOM 0 H GLN A 76 7.861 -8.342 0.861 1.00 0.00 H new ATOM 0 HA GLN A 76 10.683 -8.632 0.009 1.00 0.00 H new ATOM 0 HB2 GLN A 76 11.403 -8.083 2.198 1.00 0.00 H new ATOM 0 HB3 GLN A 76 10.228 -6.850 1.783 1.00 0.00 H new ATOM 0 HG2 GLN A 76 8.506 -7.989 3.094 1.00 0.00 H new ATOM 0 HG3 GLN A 76 9.597 -9.319 3.430 1.00 0.00 H new ATOM 0 HE21 GLN A 76 8.828 -8.618 5.678 1.00 0.00 H new ATOM 0 HE22 GLN A 76 9.840 -7.432 6.509 1.00 0.00 H new ATOM 1276 N ASP A 77 10.930 -10.906 1.149 1.00 0.00 N ATOM 1277 CA ASP A 77 10.938 -12.324 1.486 1.00 0.00 C ATOM 1278 C ASP A 77 11.037 -12.521 2.996 1.00 0.00 C ATOM 1279 O ASP A 77 10.878 -11.526 3.734 1.00 0.00 O ATOM 1280 CB ASP A 77 12.105 -13.029 0.793 1.00 0.00 C ATOM 1281 CG ASP A 77 11.675 -14.295 0.077 1.00 0.00 C ATOM 1282 OD1 ASP A 77 10.604 -14.280 -0.564 1.00 0.00 O ATOM 1283 OD2 ASP A 77 12.412 -15.300 0.158 1.00 0.00 O ATOM 1284 OXT ASP A 77 11.276 -13.669 3.428 1.00 0.00 O ATOM 0 H ASP A 77 11.847 -10.517 0.927 1.00 0.00 H new ATOM 0 HA ASP A 77 10.001 -12.760 1.138 1.00 0.00 H new ATOM 0 HB2 ASP A 77 12.563 -12.348 0.076 1.00 0.00 H new ATOM 0 HB3 ASP A 77 12.868 -13.274 1.532 1.00 0.00 H new