USER MOD reduce.3.24.130724 H: found=0, std=0, add=638, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 638 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 82 SER OG : rot -95:sc= 1.96 USER MOD Set 1.2: A 95 CYS SG : rot 138:sc= -0.0487 USER MOD Set 1.3: A 98 LYS NZ :NH3+ 137:sc= 0.674 (180deg=-0.791) USER MOD Set 2.1: A 49 HIS : no HD1:sc= -0.444 K(o=0.93,f=-3.8!) USER MOD Set 2.2: A 52 SER OG : rot 111:sc= 1.38 USER MOD Single : A 16 TYR OH : rot 130:sc= 0.355 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.0014) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot -150:sc= 0.0134 USER MOD Single : A 68 HIS :FLIP no HD1:sc=-0.00522 F(o=-0.97,f=-0.0052) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 ASN : amide:sc= 0.171 K(o=0.17,f=-7.7!) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= -0.0187 X(o=-0.019,f=-0.017) USER MOD Single : A 91 ASN : amide:sc= 1.77 K(o=1.8,f=-6.8!) USER MOD Single : A 97 GLN : amide:sc= -1.3 X(o=-1.3,f=-1.7) USER MOD Single : A 102 MET CE :methyl -171:sc= -0.745 (180deg=-0.93) USER MOD Single : A 107 SER OG : rot 117:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 179 N TYR A 16 -6.107 5.578 -6.980 1.00 0.00 N ATOM 180 CA TYR A 16 -5.448 5.051 -8.173 1.00 0.00 C ATOM 181 C TYR A 16 -4.213 4.257 -7.752 1.00 0.00 C ATOM 182 O TYR A 16 -4.185 3.047 -7.957 1.00 0.00 O ATOM 183 CB TYR A 16 -5.146 6.167 -9.187 1.00 0.00 C ATOM 184 CG TYR A 16 -4.579 7.464 -8.624 1.00 0.00 C ATOM 185 CD1 TYR A 16 -5.451 8.438 -8.094 1.00 0.00 C ATOM 186 CD2 TYR A 16 -3.193 7.715 -8.641 1.00 0.00 C ATOM 187 CE1 TYR A 16 -4.946 9.622 -7.530 1.00 0.00 C ATOM 188 CE2 TYR A 16 -2.680 8.888 -8.058 1.00 0.00 C ATOM 189 CZ TYR A 16 -3.552 9.842 -7.477 1.00 0.00 C ATOM 190 OH TYR A 16 -3.092 10.972 -6.866 1.00 0.00 O ATOM 0 HA TYR A 16 -6.117 4.367 -8.695 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.442 5.778 -9.922 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -6.067 6.401 -9.721 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.518 8.272 -8.122 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.523 7.005 -9.103 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.625 10.364 -7.137 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.614 9.063 -8.053 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.394 10.734 -6.221 1.00 0.00 H new ATOM 200 N ILE A 17 -3.251 4.911 -7.099 1.00 0.00 N ATOM 201 CA ILE A 17 -1.864 4.493 -6.918 1.00 0.00 C ATOM 202 C ILE A 17 -1.227 4.032 -8.239 1.00 0.00 C ATOM 203 O ILE A 17 -1.531 2.954 -8.750 1.00 0.00 O ATOM 204 CB ILE A 17 -1.655 3.480 -5.778 1.00 0.00 C ATOM 205 CG1 ILE A 17 -2.309 3.943 -4.459 1.00 0.00 C ATOM 206 CG2 ILE A 17 -0.141 3.221 -5.594 1.00 0.00 C ATOM 207 CD1 ILE A 17 -1.877 5.332 -3.971 1.00 0.00 C ATOM 0 H ILE A 17 -3.436 5.809 -6.652 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.331 5.387 -6.595 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.149 2.548 -6.053 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.391 3.941 -4.588 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.079 3.214 -3.682 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.010 2.504 -4.787 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.275 2.820 -6.518 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.361 4.156 -5.347 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.391 5.566 -3.039 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.800 5.340 -3.804 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.133 6.078 -4.724 1.00 0.00 H new ATOM 219 N PRO A 18 -0.333 4.854 -8.798 1.00 0.00 N ATOM 220 CA PRO A 18 0.450 4.473 -9.958 1.00 0.00 C ATOM 221 C PRO A 18 1.564 3.513 -9.556 1.00 0.00 C ATOM 222 O PRO A 18 1.771 3.221 -8.379 1.00 0.00 O ATOM 223 CB PRO A 18 0.987 5.810 -10.471 1.00 0.00 C ATOM 224 CG PRO A 18 1.248 6.585 -9.175 1.00 0.00 C ATOM 225 CD PRO A 18 0.178 6.094 -8.230 1.00 0.00 C ATOM 0 HA PRO A 18 -0.118 3.941 -10.721 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.897 5.683 -11.058 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.265 6.319 -11.109 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.246 6.385 -8.785 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.177 7.661 -9.333 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.587 5.926 -7.234 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.618 6.831 -8.127 1.00 0.00 H new ATOM 233 N LEU A 19 2.288 3.021 -10.555 1.00 0.00 N ATOM 234 CA LEU A 19 3.339 2.038 -10.396 1.00 0.00 C ATOM 235 C LEU A 19 4.631 2.561 -10.997 1.00 0.00 C ATOM 236 O LEU A 19 5.678 2.492 -10.359 1.00 0.00 O ATOM 237 CB LEU A 19 2.927 0.705 -11.040 1.00 0.00 C ATOM 238 CG LEU A 19 1.940 -0.099 -10.170 1.00 0.00 C ATOM 239 CD1 LEU A 19 0.469 0.185 -10.460 1.00 0.00 C ATOM 240 CD2 LEU A 19 2.136 -1.587 -10.447 1.00 0.00 C ATOM 0 H LEU A 19 2.151 3.307 -11.524 1.00 0.00 H new ATOM 0 HA LEU A 19 3.503 1.859 -9.333 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.472 0.901 -12.011 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.818 0.104 -11.221 1.00 0.00 H new ATOM 0 HG LEU A 19 2.155 0.195 -9.142 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.155 -0.422 -9.804 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.261 1.240 -10.284 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.249 -0.060 -11.499 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.442 -2.165 -9.836 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.947 -1.789 -11.501 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.159 -1.871 -10.201 1.00 0.00 H new ATOM 252 N ASP A 20 4.579 3.123 -12.203 1.00 0.00 N ATOM 253 CA ASP A 20 5.783 3.616 -12.877 1.00 0.00 C ATOM 254 C ASP A 20 6.351 4.858 -12.173 1.00 0.00 C ATOM 255 O ASP A 20 7.548 5.130 -12.215 1.00 0.00 O ATOM 256 CB ASP A 20 5.433 3.911 -14.334 1.00 0.00 C ATOM 257 CG ASP A 20 6.655 4.085 -15.228 1.00 0.00 C ATOM 258 OD1 ASP A 20 7.705 3.451 -15.002 1.00 0.00 O ATOM 259 OD2 ASP A 20 6.514 4.848 -16.215 1.00 0.00 O ATOM 0 H ASP A 20 3.718 3.249 -12.735 1.00 0.00 H new ATOM 0 HA ASP A 20 6.562 2.855 -12.836 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.820 3.099 -14.724 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.828 4.817 -14.378 1.00 0.00 H new ATOM 264 N ARG A 21 5.499 5.605 -11.461 1.00 0.00 N ATOM 265 CA ARG A 21 5.876 6.681 -10.544 1.00 0.00 C ATOM 266 C ARG A 21 6.547 6.171 -9.269 1.00 0.00 C ATOM 267 O ARG A 21 7.154 6.983 -8.575 1.00 0.00 O ATOM 268 CB ARG A 21 4.606 7.458 -10.150 1.00 0.00 C ATOM 269 CG ARG A 21 4.349 8.694 -11.016 1.00 0.00 C ATOM 270 CD ARG A 21 5.111 9.907 -10.471 1.00 0.00 C ATOM 271 NE ARG A 21 4.974 11.081 -11.345 1.00 0.00 N ATOM 272 CZ ARG A 21 3.938 11.926 -11.422 1.00 0.00 C ATOM 273 NH1 ARG A 21 2.808 11.741 -10.741 1.00 0.00 N ATOM 274 NH2 ARG A 21 4.043 12.979 -12.215 1.00 0.00 N ATOM 0 H ARG A 21 4.489 5.469 -11.512 1.00 0.00 H new ATOM 0 HA ARG A 21 6.596 7.313 -11.063 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.746 6.791 -10.219 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.687 7.766 -9.108 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.658 8.495 -12.042 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.281 8.911 -11.041 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.740 10.151 -9.475 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.166 9.655 -10.365 1.00 0.00 H new ATOM 0 HE ARG A 21 5.760 11.275 -11.965 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.707 10.930 -10.131 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.044 12.411 -10.830 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.898 13.132 -12.749 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.269 13.638 -12.292 1.00 0.00 H new ATOM 288 N LEU A 22 6.383 4.899 -8.901 1.00 0.00 N ATOM 289 CA LEU A 22 6.968 4.331 -7.688 1.00 0.00 C ATOM 290 C LEU A 22 8.189 3.506 -8.094 1.00 0.00 C ATOM 291 O LEU A 22 8.549 3.440 -9.270 1.00 0.00 O ATOM 292 CB LEU A 22 5.952 3.479 -6.888 1.00 0.00 C ATOM 293 CG LEU A 22 4.539 4.050 -6.670 1.00 0.00 C ATOM 294 CD1 LEU A 22 3.739 3.176 -5.705 1.00 0.00 C ATOM 295 CD2 LEU A 22 4.563 5.466 -6.110 1.00 0.00 C ATOM 0 H LEU A 22 5.836 4.230 -9.442 1.00 0.00 H new ATOM 0 HA LEU A 22 7.265 5.140 -7.020 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.849 2.520 -7.395 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.385 3.277 -5.908 1.00 0.00 H new ATOM 0 HG LEU A 22 4.069 4.065 -7.653 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.745 3.601 -5.568 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.650 2.170 -6.114 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.251 3.133 -4.744 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.541 5.821 -5.975 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.078 5.469 -5.149 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.087 6.123 -6.804 1.00 0.00 H new ATOM 307 N SER A 23 8.792 2.823 -7.130 1.00 0.00 N ATOM 308 CA SER A 23 9.866 1.867 -7.315 1.00 0.00 C ATOM 309 C SER A 23 9.336 0.543 -6.790 1.00 0.00 C ATOM 310 O SER A 23 9.517 0.209 -5.619 1.00 0.00 O ATOM 311 CB SER A 23 11.125 2.325 -6.566 1.00 0.00 C ATOM 312 OG SER A 23 11.644 3.508 -7.136 1.00 0.00 O ATOM 0 H SER A 23 8.529 2.929 -6.150 1.00 0.00 H new ATOM 0 HA SER A 23 10.159 1.773 -8.361 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.887 2.496 -5.516 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.879 1.539 -6.598 1.00 0.00 H new ATOM 0 HG SER A 23 12.445 3.784 -6.643 1.00 0.00 H new ATOM 318 N ILE A 24 8.614 -0.194 -7.631 1.00 0.00 N ATOM 319 CA ILE A 24 8.205 -1.542 -7.281 1.00 0.00 C ATOM 320 C ILE A 24 9.431 -2.440 -7.465 1.00 0.00 C ATOM 321 O ILE A 24 10.239 -2.237 -8.381 1.00 0.00 O ATOM 322 CB ILE A 24 6.955 -1.969 -8.088 1.00 0.00 C ATOM 323 CG1 ILE A 24 5.713 -1.143 -7.706 1.00 0.00 C ATOM 324 CG2 ILE A 24 6.605 -3.432 -7.838 1.00 0.00 C ATOM 325 CD1 ILE A 24 5.531 0.091 -8.555 1.00 0.00 C ATOM 0 H ILE A 24 8.305 0.120 -8.551 1.00 0.00 H new ATOM 0 HA ILE A 24 7.881 -1.620 -6.243 1.00 0.00 H new ATOM 0 HB ILE A 24 7.211 -1.804 -9.135 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.826 -1.771 -7.795 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.790 -0.847 -6.660 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.723 -3.700 -8.420 1.00 0.00 H new ATOM 0 HG22 ILE A 24 7.442 -4.063 -8.138 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.400 -3.581 -6.778 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.638 0.626 -8.232 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.401 0.739 -8.447 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.423 -0.199 -9.600 1.00 0.00 H new ATOM 337 N SER A 25 9.538 -3.456 -6.609 1.00 0.00 N ATOM 338 CA SER A 25 10.481 -4.547 -6.783 1.00 0.00 C ATOM 339 C SER A 25 9.810 -5.818 -6.298 1.00 0.00 C ATOM 340 O SER A 25 9.519 -5.965 -5.116 1.00 0.00 O ATOM 341 CB SER A 25 11.780 -4.303 -6.003 1.00 0.00 C ATOM 342 OG SER A 25 12.755 -5.257 -6.405 1.00 0.00 O ATOM 0 H SER A 25 8.965 -3.540 -5.770 1.00 0.00 H new ATOM 0 HA SER A 25 10.753 -4.627 -7.835 1.00 0.00 H new ATOM 0 HB2 SER A 25 12.145 -3.293 -6.188 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.595 -4.384 -4.932 1.00 0.00 H new ATOM 0 HG SER A 25 13.587 -5.103 -5.910 1.00 0.00 H new ATOM 348 N TYR A 26 9.605 -6.782 -7.202 1.00 0.00 N ATOM 349 CA TYR A 26 9.297 -8.125 -6.736 1.00 0.00 C ATOM 350 C TYR A 26 10.590 -8.782 -6.268 1.00 0.00 C ATOM 351 O TYR A 26 11.696 -8.316 -6.562 1.00 0.00 O ATOM 352 CB TYR A 26 8.561 -8.916 -7.825 1.00 0.00 C ATOM 353 CG TYR A 26 7.500 -8.069 -8.499 1.00 0.00 C ATOM 354 CD1 TYR A 26 6.633 -7.278 -7.717 1.00 0.00 C ATOM 355 CD2 TYR A 26 7.441 -7.989 -9.902 1.00 0.00 C ATOM 356 CE1 TYR A 26 5.793 -6.355 -8.337 1.00 0.00 C ATOM 357 CE2 TYR A 26 6.612 -7.044 -10.528 1.00 0.00 C ATOM 358 CZ TYR A 26 5.817 -6.186 -9.737 1.00 0.00 C ATOM 359 OH TYR A 26 4.970 -5.289 -10.306 1.00 0.00 O ATOM 0 H TYR A 26 9.645 -6.662 -8.214 1.00 0.00 H new ATOM 0 HA TYR A 26 8.615 -8.097 -5.886 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.276 -9.267 -8.569 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.099 -9.800 -7.386 1.00 0.00 H new ATOM 0 HD1 TYR A 26 6.620 -7.387 -6.643 1.00 0.00 H new ATOM 0 HD2 TYR A 26 8.038 -8.659 -10.503 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.116 -5.763 -7.739 1.00 0.00 H new ATOM 0 HE2 TYR A 26 6.583 -6.974 -11.605 1.00 0.00 H new ATOM 0 HH TYR A 26 5.104 -5.283 -11.277 1.00 0.00 H new ATOM 369 N CYS A 27 10.449 -9.843 -5.479 1.00 0.00 N ATOM 370 CA CYS A 27 11.563 -10.573 -4.913 1.00 0.00 C ATOM 371 C CYS A 27 11.086 -11.954 -4.487 1.00 0.00 C ATOM 372 O CYS A 27 9.989 -12.398 -4.840 1.00 0.00 O ATOM 373 CB CYS A 27 12.167 -9.796 -3.733 1.00 0.00 C ATOM 374 SG CYS A 27 13.938 -10.135 -3.587 1.00 0.00 S ATOM 0 H CYS A 27 9.539 -10.221 -5.215 1.00 0.00 H new ATOM 0 HA CYS A 27 12.348 -10.690 -5.660 1.00 0.00 H new ATOM 0 HB2 CYS A 27 12.006 -8.727 -3.874 1.00 0.00 H new ATOM 0 HB3 CYS A 27 11.660 -10.075 -2.809 1.00 0.00 H new ATOM 0 HG CYS A 27 14.427 -9.466 -2.585 1.00 0.00 H new ATOM 585 N LYS A 43 7.443 -11.821 -3.665 1.00 0.00 N ATOM 586 CA LYS A 43 7.325 -10.667 -2.773 1.00 0.00 C ATOM 587 C LYS A 43 6.903 -9.466 -3.594 1.00 0.00 C ATOM 588 O LYS A 43 7.103 -9.461 -4.810 1.00 0.00 O ATOM 589 CB LYS A 43 8.615 -10.446 -1.956 1.00 0.00 C ATOM 590 CG LYS A 43 8.579 -9.188 -1.057 1.00 0.00 C ATOM 591 CD LYS A 43 9.584 -9.217 0.103 1.00 0.00 C ATOM 592 CE LYS A 43 10.798 -8.312 -0.107 1.00 0.00 C ATOM 593 NZ LYS A 43 11.827 -8.494 0.944 1.00 0.00 N ATOM 0 HA LYS A 43 6.555 -10.845 -2.022 1.00 0.00 H new ATOM 0 HB2 LYS A 43 8.793 -11.322 -1.332 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.459 -10.367 -2.642 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.775 -8.310 -1.672 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.574 -9.074 -0.650 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.075 -8.919 1.019 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.927 -10.241 0.248 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.238 -8.520 -1.082 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.474 -7.271 -0.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 12.629 -7.859 0.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 11.417 -8.271 1.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 12.157 -9.480 0.939 1.00 0.00 H new ATOM 607 N ALA A 44 6.305 -8.464 -2.958 1.00 0.00 N ATOM 608 CA ALA A 44 6.052 -7.174 -3.553 1.00 0.00 C ATOM 609 C ALA A 44 6.572 -6.119 -2.583 1.00 0.00 C ATOM 610 O ALA A 44 6.010 -5.908 -1.509 1.00 0.00 O ATOM 611 CB ALA A 44 4.560 -7.026 -3.853 1.00 0.00 C ATOM 0 H ALA A 44 5.979 -8.536 -1.994 1.00 0.00 H new ATOM 0 HA ALA A 44 6.566 -7.056 -4.507 1.00 0.00 H new ATOM 0 HB1 ALA A 44 4.374 -6.050 -4.302 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.248 -7.809 -4.544 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.992 -7.113 -2.927 1.00 0.00 H new ATOM 617 N GLU A 45 7.674 -5.474 -2.954 1.00 0.00 N ATOM 618 CA GLU A 45 8.151 -4.262 -2.315 1.00 0.00 C ATOM 619 C GLU A 45 7.695 -3.091 -3.164 1.00 0.00 C ATOM 620 O GLU A 45 7.582 -3.211 -4.389 1.00 0.00 O ATOM 621 CB GLU A 45 9.676 -4.308 -2.205 1.00 0.00 C ATOM 622 CG GLU A 45 10.346 -3.032 -1.701 1.00 0.00 C ATOM 623 CD GLU A 45 11.842 -3.272 -1.504 1.00 0.00 C ATOM 624 OE1 GLU A 45 12.234 -3.705 -0.404 1.00 0.00 O ATOM 625 OE2 GLU A 45 12.618 -3.100 -2.472 1.00 0.00 O ATOM 0 H GLU A 45 8.268 -5.788 -3.721 1.00 0.00 H new ATOM 0 HA GLU A 45 7.752 -4.161 -1.306 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.949 -5.126 -1.538 1.00 0.00 H new ATOM 0 HB3 GLU A 45 10.085 -4.547 -3.187 1.00 0.00 H new ATOM 0 HG2 GLU A 45 10.190 -2.223 -2.414 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.892 -2.720 -0.760 1.00 0.00 H new ATOM 632 N VAL A 46 7.492 -1.961 -2.499 1.00 0.00 N ATOM 633 CA VAL A 46 7.296 -0.661 -3.096 1.00 0.00 C ATOM 634 C VAL A 46 8.149 0.305 -2.290 1.00 0.00 C ATOM 635 O VAL A 46 8.022 0.378 -1.063 1.00 0.00 O ATOM 636 CB VAL A 46 5.803 -0.287 -3.078 1.00 0.00 C ATOM 637 CG1 VAL A 46 5.562 1.074 -3.735 1.00 0.00 C ATOM 638 CG2 VAL A 46 4.989 -1.324 -3.844 1.00 0.00 C ATOM 0 H VAL A 46 7.459 -1.933 -1.480 1.00 0.00 H new ATOM 0 HA VAL A 46 7.595 -0.637 -4.144 1.00 0.00 H new ATOM 0 HB VAL A 46 5.494 -0.250 -2.033 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.498 1.309 -3.706 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.118 1.842 -3.196 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.898 1.042 -4.771 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.935 -1.047 -3.823 1.00 0.00 H new ATOM 0 HG22 VAL A 46 5.333 -1.366 -4.877 1.00 0.00 H new ATOM 0 HG23 VAL A 46 5.116 -2.302 -3.380 1.00 0.00 H new ATOM 648 N ARG A 47 8.987 1.070 -2.978 1.00 0.00 N ATOM 649 CA ARG A 47 9.672 2.237 -2.463 1.00 0.00 C ATOM 650 C ARG A 47 9.154 3.433 -3.249 1.00 0.00 C ATOM 651 O ARG A 47 8.785 3.272 -4.410 1.00 0.00 O ATOM 652 CB ARG A 47 11.191 2.028 -2.570 1.00 0.00 C ATOM 653 CG ARG A 47 12.005 3.282 -2.276 1.00 0.00 C ATOM 654 CD ARG A 47 13.446 2.925 -1.906 1.00 0.00 C ATOM 655 NE ARG A 47 14.149 2.134 -2.931 1.00 0.00 N ATOM 656 CZ ARG A 47 14.944 2.604 -3.900 1.00 0.00 C ATOM 657 NH1 ARG A 47 15.003 3.903 -4.164 1.00 0.00 N ATOM 658 NH2 ARG A 47 15.686 1.763 -4.602 1.00 0.00 N ATOM 0 H ARG A 47 9.214 0.881 -3.954 1.00 0.00 H new ATOM 0 HA ARG A 47 9.476 2.412 -1.405 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.490 1.241 -1.878 1.00 0.00 H new ATOM 0 HB3 ARG A 47 11.431 1.677 -3.574 1.00 0.00 H new ATOM 0 HG2 ARG A 47 12.001 3.936 -3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.543 3.837 -1.460 1.00 0.00 H new ATOM 0 HD2 ARG A 47 14.003 3.845 -1.726 1.00 0.00 H new ATOM 0 HD3 ARG A 47 13.442 2.367 -0.970 1.00 0.00 H new ATOM 0 HE ARG A 47 14.016 1.123 -2.899 1.00 0.00 H new ATOM 0 HH11 ARG A 47 14.438 4.559 -3.625 1.00 0.00 H new ATOM 0 HH12 ARG A 47 15.614 4.245 -4.906 1.00 0.00 H new ATOM 0 HH21 ARG A 47 15.650 0.763 -4.403 1.00 0.00 H new ATOM 0 HH22 ARG A 47 16.294 2.115 -5.342 1.00 0.00 H new ATOM 672 N PHE A 48 9.082 4.609 -2.638 1.00 0.00 N ATOM 673 CA PHE A 48 9.049 5.871 -3.360 1.00 0.00 C ATOM 674 C PHE A 48 9.719 6.935 -2.493 1.00 0.00 C ATOM 675 O PHE A 48 9.570 6.912 -1.266 1.00 0.00 O ATOM 676 CB PHE A 48 7.603 6.229 -3.754 1.00 0.00 C ATOM 677 CG PHE A 48 6.556 6.177 -2.648 1.00 0.00 C ATOM 678 CD1 PHE A 48 5.833 4.994 -2.384 1.00 0.00 C ATOM 679 CD2 PHE A 48 6.277 7.332 -1.900 1.00 0.00 C ATOM 680 CE1 PHE A 48 4.840 4.966 -1.383 1.00 0.00 C ATOM 681 CE2 PHE A 48 5.298 7.305 -0.890 1.00 0.00 C ATOM 682 CZ PHE A 48 4.565 6.132 -0.648 1.00 0.00 C ATOM 0 H PHE A 48 9.045 4.713 -1.624 1.00 0.00 H new ATOM 0 HA PHE A 48 9.602 5.800 -4.297 1.00 0.00 H new ATOM 0 HB2 PHE A 48 7.604 7.235 -4.173 1.00 0.00 H new ATOM 0 HB3 PHE A 48 7.290 5.553 -4.550 1.00 0.00 H new ATOM 0 HD1 PHE A 48 6.042 4.101 -2.954 1.00 0.00 H new ATOM 0 HD2 PHE A 48 6.817 8.246 -2.101 1.00 0.00 H new ATOM 0 HE1 PHE A 48 4.295 4.055 -1.183 1.00 0.00 H new ATOM 0 HE2 PHE A 48 5.110 8.189 -0.299 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.789 6.126 0.103 1.00 0.00 H new ATOM 692 N HIS A 49 10.430 7.895 -3.090 1.00 0.00 N ATOM 693 CA HIS A 49 10.754 9.150 -2.428 1.00 0.00 C ATOM 694 C HIS A 49 9.472 9.919 -2.161 1.00 0.00 C ATOM 695 O HIS A 49 8.908 10.564 -3.038 1.00 0.00 O ATOM 696 CB HIS A 49 11.794 9.950 -3.218 1.00 0.00 C ATOM 697 CG HIS A 49 12.337 11.118 -2.431 1.00 0.00 C ATOM 698 ND1 HIS A 49 12.541 12.388 -2.915 1.00 0.00 N ATOM 699 CD2 HIS A 49 12.716 11.121 -1.112 1.00 0.00 C ATOM 700 CE1 HIS A 49 13.017 13.141 -1.916 1.00 0.00 C ATOM 701 NE2 HIS A 49 13.117 12.416 -0.786 1.00 0.00 N ATOM 0 H HIS A 49 10.793 7.820 -4.040 1.00 0.00 H new ATOM 0 HA HIS A 49 11.224 8.948 -1.465 1.00 0.00 H new ATOM 0 HB2 HIS A 49 12.616 9.293 -3.502 1.00 0.00 H new ATOM 0 HB3 HIS A 49 11.344 10.315 -4.141 1.00 0.00 H new ATOM 0 HD2 HIS A 49 12.706 10.271 -0.445 1.00 0.00 H new ATOM 0 HE1 HIS A 49 13.283 14.184 -2.004 1.00 0.00 H new ATOM 0 HE2 HIS A 49 13.425 12.748 0.128 1.00 0.00 H new ATOM 709 N LEU A 50 9.024 9.832 -0.909 1.00 0.00 N ATOM 710 CA LEU A 50 7.791 10.397 -0.397 1.00 0.00 C ATOM 711 C LEU A 50 7.716 11.883 -0.729 1.00 0.00 C ATOM 712 O LEU A 50 6.679 12.360 -1.181 1.00 0.00 O ATOM 713 CB LEU A 50 7.760 10.070 1.105 1.00 0.00 C ATOM 714 CG LEU A 50 6.789 10.867 1.981 1.00 0.00 C ATOM 715 CD1 LEU A 50 7.263 12.304 2.192 1.00 0.00 C ATOM 716 CD2 LEU A 50 5.356 10.801 1.458 1.00 0.00 C ATOM 0 H LEU A 50 9.548 9.335 -0.189 1.00 0.00 H new ATOM 0 HA LEU A 50 6.900 9.972 -0.860 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.521 9.012 1.214 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.765 10.212 1.501 1.00 0.00 H new ATOM 0 HG LEU A 50 6.782 10.391 2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.546 12.835 2.818 1.00 0.00 H new ATOM 0 HD12 LEU A 50 8.237 12.298 2.680 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.344 12.806 1.228 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.703 11.381 2.111 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.318 11.212 0.449 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.023 9.763 1.440 1.00 0.00 H new ATOM 728 N ALA A 51 8.808 12.616 -0.510 1.00 0.00 N ATOM 729 CA ALA A 51 8.826 14.054 -0.708 1.00 0.00 C ATOM 730 C ALA A 51 8.500 14.382 -2.167 1.00 0.00 C ATOM 731 O ALA A 51 7.645 15.211 -2.456 1.00 0.00 O ATOM 732 CB ALA A 51 10.190 14.579 -0.284 1.00 0.00 C ATOM 0 H ALA A 51 9.696 12.227 -0.193 1.00 0.00 H new ATOM 0 HA ALA A 51 8.066 14.543 -0.098 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.224 15.659 -0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.359 14.345 0.767 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.965 14.109 -0.890 1.00 0.00 H new ATOM 738 N SER A 52 9.104 13.638 -3.089 1.00 0.00 N ATOM 739 CA SER A 52 8.934 13.789 -4.520 1.00 0.00 C ATOM 740 C SER A 52 7.794 12.912 -5.043 1.00 0.00 C ATOM 741 O SER A 52 7.767 12.626 -6.239 1.00 0.00 O ATOM 742 CB SER A 52 10.256 13.428 -5.198 1.00 0.00 C ATOM 743 OG SER A 52 11.328 14.220 -4.703 1.00 0.00 O ATOM 0 H SER A 52 9.749 12.886 -2.844 1.00 0.00 H new ATOM 0 HA SER A 52 8.666 14.821 -4.749 1.00 0.00 H new ATOM 0 HB2 SER A 52 10.475 12.373 -5.033 1.00 0.00 H new ATOM 0 HB3 SER A 52 10.165 13.570 -6.275 1.00 0.00 H new ATOM 0 HG SER A 52 11.937 13.657 -4.181 1.00 0.00 H new ATOM 749 N ALA A 53 6.889 12.430 -4.178 1.00 0.00 N ATOM 750 CA ALA A 53 5.817 11.544 -4.605 1.00 0.00 C ATOM 751 C ALA A 53 5.009 12.244 -5.692 1.00 0.00 C ATOM 752 O ALA A 53 4.862 11.712 -6.783 1.00 0.00 O ATOM 753 CB ALA A 53 4.951 11.128 -3.414 1.00 0.00 C ATOM 0 H ALA A 53 6.886 12.644 -3.181 1.00 0.00 H new ATOM 0 HA ALA A 53 6.231 10.625 -5.019 1.00 0.00 H new ATOM 0 HB1 ALA A 53 4.156 10.466 -3.756 1.00 0.00 H new ATOM 0 HB2 ALA A 53 5.567 10.607 -2.681 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.513 12.014 -2.955 1.00 0.00 H new ATOM 759 N ASP A 54 4.518 13.454 -5.412 1.00 0.00 N ATOM 760 CA ASP A 54 3.828 14.345 -6.354 1.00 0.00 C ATOM 761 C ASP A 54 2.421 13.855 -6.730 1.00 0.00 C ATOM 762 O ASP A 54 1.636 14.615 -7.295 1.00 0.00 O ATOM 763 CB ASP A 54 4.699 14.678 -7.591 1.00 0.00 C ATOM 764 CG ASP A 54 5.997 15.417 -7.247 1.00 0.00 C ATOM 765 OD1 ASP A 54 5.969 16.272 -6.333 1.00 0.00 O ATOM 766 OD2 ASP A 54 7.008 15.276 -7.982 1.00 0.00 O ATOM 0 H ASP A 54 4.593 13.860 -4.479 1.00 0.00 H new ATOM 0 HA ASP A 54 3.674 15.284 -5.823 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.945 13.752 -8.112 1.00 0.00 H new ATOM 0 HB3 ASP A 54 4.116 15.287 -8.282 1.00 0.00 H new ATOM 771 N TRP A 55 2.048 12.629 -6.353 1.00 0.00 N ATOM 772 CA TRP A 55 0.684 12.099 -6.380 1.00 0.00 C ATOM 773 C TRP A 55 0.099 11.947 -4.967 1.00 0.00 C ATOM 774 O TRP A 55 -1.037 11.480 -4.847 1.00 0.00 O ATOM 775 CB TRP A 55 0.671 10.754 -7.116 1.00 0.00 C ATOM 776 CG TRP A 55 1.634 9.754 -6.568 1.00 0.00 C ATOM 777 CD1 TRP A 55 2.911 9.660 -6.968 1.00 0.00 C ATOM 778 CD2 TRP A 55 1.509 8.845 -5.436 1.00 0.00 C ATOM 779 NE1 TRP A 55 3.610 8.810 -6.143 1.00 0.00 N ATOM 780 CE2 TRP A 55 2.802 8.314 -5.146 1.00 0.00 C ATOM 781 CE3 TRP A 55 0.456 8.470 -4.581 1.00 0.00 C ATOM 782 CZ2 TRP A 55 3.044 7.497 -4.036 1.00 0.00 C ATOM 783 CZ3 TRP A 55 0.686 7.620 -3.486 1.00 0.00 C ATOM 784 CH2 TRP A 55 1.976 7.140 -3.206 1.00 0.00 C ATOM 0 H TRP A 55 2.722 11.947 -6.004 1.00 0.00 H new ATOM 0 HA TRP A 55 0.054 12.812 -6.912 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -0.335 10.337 -7.072 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.899 10.925 -8.168 1.00 0.00 H new ATOM 0 HD1 TRP A 55 3.331 10.178 -7.817 1.00 0.00 H new ATOM 0 HE1 TRP A 55 4.597 8.578 -6.255 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -0.541 8.840 -4.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 4.043 7.146 -3.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -0.139 7.332 -2.852 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.143 6.498 -2.354 1.00 0.00 H new ATOM 795 N ILE A 56 0.868 12.304 -3.931 1.00 0.00 N ATOM 796 CA ILE A 56 0.409 12.503 -2.548 1.00 0.00 C ATOM 797 C ILE A 56 0.186 14.004 -2.327 1.00 0.00 C ATOM 798 O ILE A 56 0.958 14.820 -2.823 1.00 0.00 O ATOM 799 CB ILE A 56 1.438 11.919 -1.532 1.00 0.00 C ATOM 800 CG1 ILE A 56 1.609 10.391 -1.722 1.00 0.00 C ATOM 801 CG2 ILE A 56 1.019 12.168 -0.072 1.00 0.00 C ATOM 802 CD1 ILE A 56 2.536 9.680 -0.714 1.00 0.00 C ATOM 0 H ILE A 56 1.869 12.469 -4.036 1.00 0.00 H new ATOM 0 HA ILE A 56 -0.528 11.971 -2.384 1.00 0.00 H new ATOM 0 HB ILE A 56 2.378 12.434 -1.732 1.00 0.00 H new ATOM 0 HG12 ILE A 56 0.624 9.927 -1.669 1.00 0.00 H new ATOM 0 HG13 ILE A 56 1.992 10.211 -2.726 1.00 0.00 H new ATOM 0 HG21 ILE A 56 1.766 11.743 0.598 1.00 0.00 H new ATOM 0 HG22 ILE A 56 0.939 13.240 0.106 1.00 0.00 H new ATOM 0 HG23 ILE A 56 0.054 11.697 0.115 1.00 0.00 H new ATOM 0 HD11 ILE A 56 2.578 8.616 -0.946 1.00 0.00 H new ATOM 0 HD12 ILE A 56 3.538 10.105 -0.778 1.00 0.00 H new ATOM 0 HD13 ILE A 56 2.148 9.816 0.296 1.00 0.00 H new ATOM 814 N GLU A 57 -0.837 14.335 -1.535 1.00 0.00 N ATOM 815 CA GLU A 57 -1.173 15.664 -1.022 1.00 0.00 C ATOM 816 C GLU A 57 0.003 16.195 -0.223 1.00 0.00 C ATOM 817 O GLU A 57 0.515 15.506 0.655 1.00 0.00 O ATOM 818 CB GLU A 57 -2.434 15.614 -0.113 1.00 0.00 C ATOM 819 CG GLU A 57 -3.431 14.560 -0.550 1.00 0.00 C ATOM 820 CD GLU A 57 -4.835 14.636 0.068 1.00 0.00 C ATOM 821 OE1 GLU A 57 -5.078 14.175 1.202 1.00 0.00 O ATOM 822 OE2 GLU A 57 -5.778 15.077 -0.634 1.00 0.00 O ATOM 0 H GLU A 57 -1.500 13.630 -1.213 1.00 0.00 H new ATOM 0 HA GLU A 57 -1.388 16.319 -1.866 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.128 15.415 0.914 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.919 16.590 -0.118 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.533 14.618 -1.634 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.012 13.580 -0.321 1.00 0.00 H new ATOM 829 N GLU A 58 0.354 17.457 -0.432 1.00 0.00 N ATOM 830 CA GLU A 58 1.305 18.178 0.395 1.00 0.00 C ATOM 831 C GLU A 58 1.150 17.898 1.911 1.00 0.00 C ATOM 832 O GLU A 58 2.139 17.519 2.550 1.00 0.00 O ATOM 833 CB GLU A 58 1.196 19.670 0.065 1.00 0.00 C ATOM 834 CG GLU A 58 2.428 20.424 0.571 1.00 0.00 C ATOM 835 CD GLU A 58 3.452 20.676 -0.530 1.00 0.00 C ATOM 836 OE1 GLU A 58 3.848 19.702 -1.194 1.00 0.00 O ATOM 837 OE2 GLU A 58 3.884 21.852 -0.679 1.00 0.00 O ATOM 0 H GLU A 58 -0.023 18.017 -1.197 1.00 0.00 H new ATOM 0 HA GLU A 58 2.307 17.818 0.160 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.098 19.804 -1.012 1.00 0.00 H new ATOM 0 HB3 GLU A 58 0.297 20.084 0.521 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.116 21.377 0.998 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.895 19.853 1.373 1.00 0.00 H new ATOM 844 N PRO A 59 -0.048 18.010 2.528 1.00 0.00 N ATOM 845 CA PRO A 59 -0.149 17.843 3.978 1.00 0.00 C ATOM 846 C PRO A 59 -0.045 16.376 4.400 1.00 0.00 C ATOM 847 O PRO A 59 0.327 16.082 5.535 1.00 0.00 O ATOM 848 CB PRO A 59 -1.500 18.451 4.350 1.00 0.00 C ATOM 849 CG PRO A 59 -2.360 18.185 3.117 1.00 0.00 C ATOM 850 CD PRO A 59 -1.380 18.222 1.943 1.00 0.00 C ATOM 0 HA PRO A 59 0.674 18.335 4.497 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.919 17.983 5.241 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -1.417 19.517 4.559 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -2.860 17.219 3.184 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.138 18.940 3.007 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -1.615 17.447 1.213 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -1.431 19.178 1.421 1.00 0.00 H new ATOM 858 N VAL A 60 -0.330 15.457 3.486 1.00 0.00 N ATOM 859 CA VAL A 60 -0.215 14.031 3.704 1.00 0.00 C ATOM 860 C VAL A 60 1.255 13.631 3.566 1.00 0.00 C ATOM 861 O VAL A 60 1.725 12.814 4.356 1.00 0.00 O ATOM 862 CB VAL A 60 -1.172 13.331 2.725 1.00 0.00 C ATOM 863 CG1 VAL A 60 -1.076 11.813 2.729 1.00 0.00 C ATOM 864 CG2 VAL A 60 -2.617 13.677 3.100 1.00 0.00 C ATOM 0 H VAL A 60 -0.656 15.695 2.549 1.00 0.00 H new ATOM 0 HA VAL A 60 -0.511 13.724 4.707 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.884 13.686 1.735 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.785 11.402 2.010 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.065 11.512 2.455 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.309 11.436 3.725 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -3.300 13.183 2.409 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.820 13.338 4.116 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.759 14.756 3.042 1.00 0.00 H new ATOM 874 N ARG A 61 2.025 14.239 2.648 1.00 0.00 N ATOM 875 CA ARG A 61 3.444 13.925 2.474 1.00 0.00 C ATOM 876 C ARG A 61 4.167 14.059 3.805 1.00 0.00 C ATOM 877 O ARG A 61 4.797 13.117 4.281 1.00 0.00 O ATOM 878 CB ARG A 61 4.137 14.817 1.424 1.00 0.00 C ATOM 879 CG ARG A 61 3.819 14.452 -0.027 1.00 0.00 C ATOM 880 CD ARG A 61 4.822 15.068 -1.010 1.00 0.00 C ATOM 881 NE ARG A 61 4.399 16.389 -1.511 1.00 0.00 N ATOM 882 CZ ARG A 61 4.508 16.788 -2.784 1.00 0.00 C ATOM 883 NH1 ARG A 61 5.271 16.111 -3.639 1.00 0.00 N ATOM 884 NH2 ARG A 61 3.833 17.849 -3.189 1.00 0.00 N ATOM 0 H ARG A 61 1.679 14.957 2.011 1.00 0.00 H new ATOM 0 HA ARG A 61 3.496 12.899 2.109 1.00 0.00 H new ATOM 0 HB2 ARG A 61 3.846 15.853 1.597 1.00 0.00 H new ATOM 0 HB3 ARG A 61 5.215 14.760 1.572 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.824 13.368 -0.137 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.814 14.793 -0.274 1.00 0.00 H new ATOM 0 HD2 ARG A 61 5.791 15.164 -0.520 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.958 14.392 -1.854 1.00 0.00 H new ATOM 0 HE ARG A 61 3.995 17.044 -0.841 1.00 0.00 H new ATOM 0 HH11 ARG A 61 5.777 15.283 -3.325 1.00 0.00 H new ATOM 0 HH12 ARG A 61 5.350 16.420 -4.608 1.00 0.00 H new ATOM 0 HH21 ARG A 61 3.237 18.355 -2.534 1.00 0.00 H new ATOM 0 HH22 ARG A 61 3.908 18.162 -4.157 1.00 0.00 H new ATOM 898 N GLN A 62 4.075 15.236 4.415 1.00 0.00 N ATOM 899 CA GLN A 62 4.747 15.500 5.681 1.00 0.00 C ATOM 900 C GLN A 62 4.170 14.640 6.810 1.00 0.00 C ATOM 901 O GLN A 62 4.870 14.432 7.795 1.00 0.00 O ATOM 902 CB GLN A 62 4.723 17.000 6.010 1.00 0.00 C ATOM 903 CG GLN A 62 3.314 17.447 6.421 1.00 0.00 C ATOM 904 CD GLN A 62 2.986 18.896 6.068 1.00 0.00 C ATOM 905 OE1 GLN A 62 2.539 19.668 6.913 1.00 0.00 O ATOM 906 NE2 GLN A 62 3.153 19.284 4.816 1.00 0.00 N ATOM 0 H GLN A 62 3.540 16.024 4.051 1.00 0.00 H new ATOM 0 HA GLN A 62 5.794 15.213 5.580 1.00 0.00 H new ATOM 0 HB2 GLN A 62 5.426 17.211 6.816 1.00 0.00 H new ATOM 0 HB3 GLN A 62 5.052 17.572 5.143 1.00 0.00 H new ATOM 0 HG2 GLN A 62 2.584 16.795 5.942 1.00 0.00 H new ATOM 0 HG3 GLN A 62 3.203 17.313 7.497 1.00 0.00 H new ATOM 0 HE21 GLN A 62 3.525 18.632 4.125 1.00 0.00 H new ATOM 0 HE22 GLN A 62 2.910 20.235 4.540 1.00 0.00 H new ATOM 915 N LYS A 63 2.943 14.104 6.703 1.00 0.00 N ATOM 916 CA LYS A 63 2.509 13.074 7.622 1.00 0.00 C ATOM 917 C LYS A 63 3.340 11.815 7.410 1.00 0.00 C ATOM 918 O LYS A 63 4.114 11.510 8.289 1.00 0.00 O ATOM 919 CB LYS A 63 1.010 12.811 7.518 1.00 0.00 C ATOM 920 CG LYS A 63 0.286 13.083 8.841 1.00 0.00 C ATOM 921 CD LYS A 63 -0.073 14.563 8.974 1.00 0.00 C ATOM 922 CE LYS A 63 -0.778 14.819 10.312 1.00 0.00 C ATOM 923 NZ LYS A 63 -1.816 15.856 10.171 1.00 0.00 N ATOM 0 H LYS A 63 2.255 14.370 5.998 1.00 0.00 H new ATOM 0 HA LYS A 63 2.675 13.421 8.642 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.585 13.440 6.736 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.843 11.776 7.220 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.620 12.479 8.895 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.920 12.782 9.675 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.829 15.171 8.908 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.721 14.863 8.150 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.229 13.894 10.673 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.047 15.130 11.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.279 16.011 11.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.379 16.743 9.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.524 15.546 9.475 1.00 0.00 H new ATOM 937 N ILE A 64 3.285 11.104 6.278 1.00 0.00 N ATOM 938 CA ILE A 64 4.027 9.875 5.987 1.00 0.00 C ATOM 939 C ILE A 64 5.513 10.026 6.361 1.00 0.00 C ATOM 940 O ILE A 64 6.099 9.074 6.883 1.00 0.00 O ATOM 941 CB ILE A 64 3.789 9.490 4.504 1.00 0.00 C ATOM 942 CG1 ILE A 64 2.433 8.822 4.164 1.00 0.00 C ATOM 943 CG2 ILE A 64 4.817 8.473 4.025 1.00 0.00 C ATOM 944 CD1 ILE A 64 1.282 9.794 4.074 1.00 0.00 C ATOM 0 H ILE A 64 2.689 11.387 5.500 1.00 0.00 H new ATOM 0 HA ILE A 64 3.663 9.052 6.602 1.00 0.00 H new ATOM 0 HB ILE A 64 3.843 10.465 4.020 1.00 0.00 H new ATOM 0 HG12 ILE A 64 2.526 8.294 3.215 1.00 0.00 H new ATOM 0 HG13 ILE A 64 2.206 8.074 4.924 1.00 0.00 H new ATOM 0 HG21 ILE A 64 4.623 8.223 2.982 1.00 0.00 H new ATOM 0 HG22 ILE A 64 5.817 8.896 4.117 1.00 0.00 H new ATOM 0 HG23 ILE A 64 4.747 7.571 4.633 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.367 9.253 3.833 1.00 0.00 H new ATOM 0 HD12 ILE A 64 1.161 10.304 5.030 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.486 10.528 3.294 1.00 0.00 H new ATOM 956 N ALA A 65 6.103 11.209 6.149 1.00 0.00 N ATOM 957 CA ALA A 65 7.484 11.540 6.482 1.00 0.00 C ATOM 958 C ALA A 65 7.792 11.225 7.951 1.00 0.00 C ATOM 959 O ALA A 65 8.891 10.813 8.308 1.00 0.00 O ATOM 960 CB ALA A 65 7.700 13.038 6.217 1.00 0.00 C ATOM 0 H ALA A 65 5.606 11.991 5.723 1.00 0.00 H new ATOM 0 HA ALA A 65 8.154 10.940 5.866 1.00 0.00 H new ATOM 0 HB1 ALA A 65 8.728 13.306 6.460 1.00 0.00 H new ATOM 0 HB2 ALA A 65 7.508 13.253 5.166 1.00 0.00 H new ATOM 0 HB3 ALA A 65 7.017 13.619 6.837 1.00 0.00 H new ATOM 966 N LEU A 66 6.807 11.489 8.804 1.00 0.00 N ATOM 967 CA LEU A 66 6.795 11.374 10.243 1.00 0.00 C ATOM 968 C LEU A 66 6.079 10.086 10.640 1.00 0.00 C ATOM 969 O LEU A 66 6.690 9.164 11.168 1.00 0.00 O ATOM 970 CB LEU A 66 6.081 12.629 10.785 1.00 0.00 C ATOM 971 CG LEU A 66 6.785 13.943 10.396 1.00 0.00 C ATOM 972 CD1 LEU A 66 5.955 15.143 10.841 1.00 0.00 C ATOM 973 CD2 LEU A 66 8.189 13.977 10.989 1.00 0.00 C ATOM 0 H LEU A 66 5.907 11.823 8.459 1.00 0.00 H new ATOM 0 HA LEU A 66 7.800 11.320 10.662 1.00 0.00 H new ATOM 0 HB2 LEU A 66 5.058 12.648 10.410 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.021 12.564 11.871 1.00 0.00 H new ATOM 0 HG LEU A 66 6.878 13.994 9.311 1.00 0.00 H new ATOM 0 HD11 LEU A 66 6.466 16.064 10.559 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.978 15.108 10.359 1.00 0.00 H new ATOM 0 HD13 LEU A 66 5.827 15.116 11.923 1.00 0.00 H new ATOM 0 HD21 LEU A 66 8.680 14.909 10.709 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.127 13.911 12.075 1.00 0.00 H new ATOM 0 HD23 LEU A 66 8.766 13.135 10.607 1.00 0.00 H new ATOM 985 N THR A 67 4.789 9.994 10.360 1.00 0.00 N ATOM 986 CA THR A 67 3.868 8.968 10.801 1.00 0.00 C ATOM 987 C THR A 67 4.317 7.577 10.359 1.00 0.00 C ATOM 988 O THR A 67 4.125 6.599 11.080 1.00 0.00 O ATOM 989 CB THR A 67 2.507 9.338 10.198 1.00 0.00 C ATOM 990 OG1 THR A 67 2.186 10.684 10.495 1.00 0.00 O ATOM 991 CG2 THR A 67 1.419 8.417 10.708 1.00 0.00 C ATOM 0 H THR A 67 4.327 10.689 9.774 1.00 0.00 H new ATOM 0 HA THR A 67 3.821 8.925 11.889 1.00 0.00 H new ATOM 0 HB THR A 67 2.574 9.221 9.116 1.00 0.00 H new ATOM 0 HG1 THR A 67 1.213 10.783 10.553 1.00 0.00 H new ATOM 0 HG21 THR A 67 0.464 8.701 10.265 1.00 0.00 H new ATOM 0 HG22 THR A 67 1.655 7.389 10.434 1.00 0.00 H new ATOM 0 HG23 THR A 67 1.354 8.497 11.793 1.00 0.00 H new ATOM 999 N HIS A 68 4.963 7.469 9.201 1.00 0.00 N ATOM 1000 CA HIS A 68 5.459 6.203 8.687 1.00 0.00 C ATOM 1001 C HIS A 68 6.972 6.258 8.537 1.00 0.00 C ATOM 1002 O HIS A 68 7.536 5.532 7.718 1.00 0.00 O ATOM 1003 CB HIS A 68 4.721 5.826 7.404 1.00 0.00 C ATOM 1004 CG HIS A 68 3.238 5.655 7.605 1.00 0.00 C ATOM 1005 ND1 HIS A 68 2.271 6.553 7.252 1.00 0.00 N flip ATOM 1006 CD2 HIS A 68 2.611 4.601 8.233 1.00 0.00 C flip ATOM 1007 CE1 HIS A 68 1.039 6.012 7.599 1.00 0.00 C flip ATOM 1008 NE2 HIS A 68 1.291 4.841 8.199 1.00 0.00 N flip ATOM 0 H HIS A 68 5.156 8.264 8.592 1.00 0.00 H new ATOM 0 HA HIS A 68 5.253 5.402 9.397 1.00 0.00 H new ATOM 0 HB2 HIS A 68 4.893 6.597 6.653 1.00 0.00 H new ATOM 0 HB3 HIS A 68 5.138 4.899 7.011 1.00 0.00 H new ATOM 0 HD2 HIS A 68 3.093 3.740 8.672 1.00 0.00 H new ATOM 0 HE1 HIS A 68 0.068 6.450 7.420 1.00 0.00 H new ATOM 0 HE2 HIS A 68 0.578 4.218 8.578 1.00 0.00 H new ATOM 1016 N LYS A 69 7.650 7.062 9.366 1.00 0.00 N ATOM 1017 CA LYS A 69 9.110 7.065 9.434 1.00 0.00 C ATOM 1018 C LYS A 69 9.689 5.680 9.676 1.00 0.00 C ATOM 1019 O LYS A 69 10.773 5.373 9.200 1.00 0.00 O ATOM 1020 CB LYS A 69 9.585 8.044 10.498 1.00 0.00 C ATOM 1021 CG LYS A 69 9.328 7.573 11.940 1.00 0.00 C ATOM 1022 CD LYS A 69 9.817 8.614 12.954 1.00 0.00 C ATOM 1023 CE LYS A 69 9.063 9.945 12.867 1.00 0.00 C ATOM 1024 NZ LYS A 69 9.302 10.786 14.056 1.00 0.00 N ATOM 0 H LYS A 69 7.203 7.722 10.002 1.00 0.00 H new ATOM 0 HA LYS A 69 9.477 7.389 8.460 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.653 8.216 10.368 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.087 9.001 10.345 1.00 0.00 H new ATOM 0 HG2 LYS A 69 8.262 7.393 12.083 1.00 0.00 H new ATOM 0 HG3 LYS A 69 9.837 6.625 12.113 1.00 0.00 H new ATOM 0 HD2 LYS A 69 9.710 8.209 13.960 1.00 0.00 H new ATOM 0 HD3 LYS A 69 10.880 8.795 12.794 1.00 0.00 H new ATOM 0 HE2 LYS A 69 9.376 10.483 11.972 1.00 0.00 H new ATOM 0 HE3 LYS A 69 7.995 9.752 12.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 8.776 11.678 13.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 8.980 10.283 14.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 10.318 10.991 14.138 1.00 0.00 H new ATOM 1038 N ASN A 70 8.937 4.821 10.357 1.00 0.00 N ATOM 1039 CA ASN A 70 9.306 3.440 10.590 1.00 0.00 C ATOM 1040 C ASN A 70 9.508 2.666 9.278 1.00 0.00 C ATOM 1041 O ASN A 70 10.242 1.679 9.257 1.00 0.00 O ATOM 1042 CB ASN A 70 8.213 2.784 11.433 1.00 0.00 C ATOM 1043 CG ASN A 70 8.189 3.257 12.879 1.00 0.00 C ATOM 1044 OD1 ASN A 70 7.938 4.427 13.158 1.00 0.00 O ATOM 1045 ND2 ASN A 70 8.432 2.359 13.813 1.00 0.00 N ATOM 0 H ASN A 70 8.039 5.076 10.768 1.00 0.00 H new ATOM 0 HA ASN A 70 10.260 3.417 11.117 1.00 0.00 H new ATOM 0 HB2 ASN A 70 7.244 2.987 10.977 1.00 0.00 H new ATOM 0 HB3 ASN A 70 8.353 1.703 11.416 1.00 0.00 H new ATOM 0 HD21 ASN A 70 8.414 2.629 14.797 1.00 0.00 H new ATOM 0 HD22 ASN A 70 8.638 1.395 13.552 1.00 0.00 H new ATOM 1052 N LYS A 71 8.865 3.079 8.180 1.00 0.00 N ATOM 1053 CA LYS A 71 9.044 2.515 6.846 1.00 0.00 C ATOM 1054 C LYS A 71 10.082 3.284 6.029 1.00 0.00 C ATOM 1055 O LYS A 71 10.383 2.892 4.904 1.00 0.00 O ATOM 1056 CB LYS A 71 7.702 2.547 6.102 1.00 0.00 C ATOM 1057 CG LYS A 71 6.473 1.987 6.829 1.00 0.00 C ATOM 1058 CD LYS A 71 6.462 0.458 6.935 1.00 0.00 C ATOM 1059 CE LYS A 71 5.026 -0.085 6.845 1.00 0.00 C ATOM 1060 NZ LYS A 71 4.934 -1.449 7.402 1.00 0.00 N ATOM 0 H LYS A 71 8.185 3.839 8.201 1.00 0.00 H new ATOM 0 HA LYS A 71 9.401 1.492 6.964 1.00 0.00 H new ATOM 0 HB2 LYS A 71 7.491 3.582 5.834 1.00 0.00 H new ATOM 0 HB3 LYS A 71 7.821 1.995 5.170 1.00 0.00 H new ATOM 0 HG2 LYS A 71 6.430 2.412 7.832 1.00 0.00 H new ATOM 0 HG3 LYS A 71 5.573 2.312 6.306 1.00 0.00 H new ATOM 0 HD2 LYS A 71 7.068 0.029 6.137 1.00 0.00 H new ATOM 0 HD3 LYS A 71 6.913 0.151 7.879 1.00 0.00 H new ATOM 0 HE2 LYS A 71 4.350 0.577 7.385 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.702 -0.092 5.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 3.954 -1.789 7.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 5.562 -2.084 6.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 5.221 -1.436 8.402 1.00 0.00 H new ATOM 1074 N ILE A 72 10.589 4.410 6.521 1.00 0.00 N ATOM 1075 CA ILE A 72 11.581 5.185 5.796 1.00 0.00 C ATOM 1076 C ILE A 72 12.956 4.576 6.086 1.00 0.00 C ATOM 1077 O ILE A 72 13.180 3.991 7.149 1.00 0.00 O ATOM 1078 CB ILE A 72 11.399 6.680 6.141 1.00 0.00 C ATOM 1079 CG1 ILE A 72 10.091 7.180 5.478 1.00 0.00 C ATOM 1080 CG2 ILE A 72 12.596 7.555 5.738 1.00 0.00 C ATOM 1081 CD1 ILE A 72 9.672 8.611 5.815 1.00 0.00 C ATOM 0 H ILE A 72 10.325 4.805 7.424 1.00 0.00 H new ATOM 0 HA ILE A 72 11.466 5.142 4.713 1.00 0.00 H new ATOM 0 HB ILE A 72 11.337 6.770 7.226 1.00 0.00 H new ATOM 0 HG12 ILE A 72 10.202 7.100 4.397 1.00 0.00 H new ATOM 0 HG13 ILE A 72 9.282 6.509 5.766 1.00 0.00 H new ATOM 0 HG21 ILE A 72 12.397 8.591 6.011 1.00 0.00 H new ATOM 0 HG22 ILE A 72 13.491 7.209 6.256 1.00 0.00 H new ATOM 0 HG23 ILE A 72 12.751 7.487 4.661 1.00 0.00 H new ATOM 0 HD11 ILE A 72 8.744 8.851 5.295 1.00 0.00 H new ATOM 0 HD12 ILE A 72 9.519 8.702 6.890 1.00 0.00 H new ATOM 0 HD13 ILE A 72 10.453 9.303 5.500 1.00 0.00 H new ATOM 1093 N ASN A 73 13.881 4.693 5.127 1.00 0.00 N ATOM 1094 CA ASN A 73 15.226 4.128 5.273 1.00 0.00 C ATOM 1095 C ASN A 73 16.250 5.064 5.931 1.00 0.00 C ATOM 1096 O ASN A 73 17.264 4.547 6.394 1.00 0.00 O ATOM 1097 CB ASN A 73 15.758 3.602 3.929 1.00 0.00 C ATOM 1098 CG ASN A 73 16.216 4.691 2.964 1.00 0.00 C ATOM 1099 OD1 ASN A 73 17.086 5.492 3.267 1.00 0.00 O ATOM 1100 ND2 ASN A 73 15.634 4.766 1.787 1.00 0.00 N ATOM 0 H ASN A 73 13.722 5.174 4.242 1.00 0.00 H new ATOM 0 HA ASN A 73 15.105 3.296 5.967 1.00 0.00 H new ATOM 0 HB2 ASN A 73 16.593 2.929 4.121 1.00 0.00 H new ATOM 0 HB3 ASN A 73 14.977 3.012 3.449 1.00 0.00 H new ATOM 0 HD21 ASN A 73 15.910 5.493 1.127 1.00 0.00 H new ATOM 0 HD22 ASN A 73 14.907 4.097 1.534 1.00 0.00 H new ATOM 1107 N LYS A 74 16.013 6.388 5.937 1.00 0.00 N ATOM 1108 CA LYS A 74 16.901 7.532 6.251 1.00 0.00 C ATOM 1109 C LYS A 74 16.754 8.616 5.190 1.00 0.00 C ATOM 1110 O LYS A 74 16.494 9.773 5.508 1.00 0.00 O ATOM 1111 CB LYS A 74 18.404 7.178 6.372 1.00 0.00 C ATOM 1112 CG LYS A 74 18.809 6.817 7.814 1.00 0.00 C ATOM 1113 CD LYS A 74 19.918 7.736 8.350 1.00 0.00 C ATOM 1114 CE LYS A 74 21.321 7.177 8.052 1.00 0.00 C ATOM 1115 NZ LYS A 74 22.385 7.753 8.911 1.00 0.00 N ATOM 0 H LYS A 74 15.082 6.727 5.693 1.00 0.00 H new ATOM 0 HA LYS A 74 16.576 7.874 7.233 1.00 0.00 H new ATOM 0 HB2 LYS A 74 18.631 6.340 5.713 1.00 0.00 H new ATOM 0 HB3 LYS A 74 19.002 8.023 6.030 1.00 0.00 H new ATOM 0 HG2 LYS A 74 17.936 6.886 8.463 1.00 0.00 H new ATOM 0 HG3 LYS A 74 19.149 5.782 7.846 1.00 0.00 H new ATOM 0 HD2 LYS A 74 19.818 8.725 7.902 1.00 0.00 H new ATOM 0 HD3 LYS A 74 19.798 7.860 9.426 1.00 0.00 H new ATOM 0 HE2 LYS A 74 21.307 6.095 8.182 1.00 0.00 H new ATOM 0 HE3 LYS A 74 21.565 7.369 7.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 23.302 7.333 8.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 22.425 8.783 8.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 22.175 7.548 9.909 1.00 0.00 H new ATOM 1129 N ALA A 75 16.895 8.227 3.926 1.00 0.00 N ATOM 1130 CA ALA A 75 16.870 9.085 2.742 1.00 0.00 C ATOM 1131 C ALA A 75 15.541 9.821 2.563 1.00 0.00 C ATOM 1132 O ALA A 75 15.445 10.702 1.711 1.00 0.00 O ATOM 1133 CB ALA A 75 17.125 8.235 1.491 1.00 0.00 C ATOM 0 H ALA A 75 17.038 7.246 3.685 1.00 0.00 H new ATOM 0 HA ALA A 75 17.649 9.835 2.882 1.00 0.00 H new ATOM 0 HB1 ALA A 75 17.107 8.873 0.608 1.00 0.00 H new ATOM 0 HB2 ALA A 75 18.100 7.754 1.571 1.00 0.00 H new ATOM 0 HB3 ALA A 75 16.350 7.473 1.404 1.00 0.00 H new ATOM 1139 N GLY A 76 14.502 9.436 3.305 1.00 0.00 N ATOM 1140 CA GLY A 76 13.173 9.977 3.137 1.00 0.00 C ATOM 1141 C GLY A 76 12.343 9.182 2.136 1.00 0.00 C ATOM 1142 O GLY A 76 11.166 9.495 1.960 1.00 0.00 O ATOM 0 H GLY A 76 14.570 8.734 4.042 1.00 0.00 H new ATOM 0 HA2 GLY A 76 12.663 9.987 4.101 1.00 0.00 H new ATOM 0 HA3 GLY A 76 13.245 11.012 2.804 1.00 0.00 H new ATOM 1146 N GLU A 77 12.917 8.157 1.499 1.00 0.00 N ATOM 1147 CA GLU A 77 12.163 7.193 0.714 1.00 0.00 C ATOM 1148 C GLU A 77 11.428 6.265 1.666 1.00 0.00 C ATOM 1149 O GLU A 77 12.029 5.731 2.602 1.00 0.00 O ATOM 1150 CB GLU A 77 13.057 6.424 -0.268 1.00 0.00 C ATOM 1151 CG GLU A 77 13.773 7.422 -1.200 1.00 0.00 C ATOM 1152 CD GLU A 77 14.072 6.918 -2.604 1.00 0.00 C ATOM 1153 OE1 GLU A 77 13.486 5.917 -3.050 1.00 0.00 O ATOM 1154 OE2 GLU A 77 14.871 7.584 -3.305 1.00 0.00 O ATOM 0 H GLU A 77 13.921 7.978 1.517 1.00 0.00 H new ATOM 0 HA GLU A 77 11.437 7.721 0.095 1.00 0.00 H new ATOM 0 HB2 GLU A 77 13.790 5.831 0.279 1.00 0.00 H new ATOM 0 HB3 GLU A 77 12.457 5.728 -0.855 1.00 0.00 H new ATOM 0 HG2 GLU A 77 13.160 8.320 -1.279 1.00 0.00 H new ATOM 0 HG3 GLU A 77 14.712 7.717 -0.732 1.00 0.00 H new ATOM 1161 N LEU A 78 10.122 6.135 1.443 1.00 0.00 N ATOM 1162 CA LEU A 78 9.223 5.233 2.135 1.00 0.00 C ATOM 1163 C LEU A 78 9.326 3.902 1.417 1.00 0.00 C ATOM 1164 O LEU A 78 9.015 3.860 0.226 1.00 0.00 O ATOM 1165 CB LEU A 78 7.781 5.767 2.010 1.00 0.00 C ATOM 1166 CG LEU A 78 6.802 4.982 2.902 1.00 0.00 C ATOM 1167 CD1 LEU A 78 6.884 5.552 4.312 1.00 0.00 C ATOM 1168 CD2 LEU A 78 5.357 5.095 2.424 1.00 0.00 C ATOM 0 H LEU A 78 9.643 6.690 0.734 1.00 0.00 H new ATOM 0 HA LEU A 78 9.475 5.140 3.191 1.00 0.00 H new ATOM 0 HB2 LEU A 78 7.759 6.821 2.286 1.00 0.00 H new ATOM 0 HB3 LEU A 78 7.458 5.702 0.971 1.00 0.00 H new ATOM 0 HG LEU A 78 7.084 3.930 2.866 1.00 0.00 H new ATOM 0 HD11 LEU A 78 6.198 5.011 4.964 1.00 0.00 H new ATOM 0 HD12 LEU A 78 7.901 5.446 4.689 1.00 0.00 H new ATOM 0 HD13 LEU A 78 6.611 6.607 4.294 1.00 0.00 H new ATOM 0 HD21 LEU A 78 4.708 4.523 3.088 1.00 0.00 H new ATOM 0 HD22 LEU A 78 5.052 6.141 2.431 1.00 0.00 H new ATOM 0 HD23 LEU A 78 5.277 4.701 1.411 1.00 0.00 H new ATOM 1180 N VAL A 79 9.767 2.847 2.091 1.00 0.00 N ATOM 1181 CA VAL A 79 9.838 1.511 1.529 1.00 0.00 C ATOM 1182 C VAL A 79 9.105 0.533 2.441 1.00 0.00 C ATOM 1183 O VAL A 79 9.397 0.430 3.634 1.00 0.00 O ATOM 1184 CB VAL A 79 11.285 1.161 1.124 1.00 0.00 C ATOM 1185 CG1 VAL A 79 12.401 1.802 1.952 1.00 0.00 C ATOM 1186 CG2 VAL A 79 11.521 -0.344 0.944 1.00 0.00 C ATOM 0 H VAL A 79 10.089 2.900 3.057 1.00 0.00 H new ATOM 0 HA VAL A 79 9.303 1.442 0.582 1.00 0.00 H new ATOM 0 HB VAL A 79 11.363 1.638 0.147 1.00 0.00 H new ATOM 0 HG11 VAL A 79 13.369 1.479 1.570 1.00 0.00 H new ATOM 0 HG12 VAL A 79 12.328 2.887 1.883 1.00 0.00 H new ATOM 0 HG13 VAL A 79 12.302 1.497 2.994 1.00 0.00 H new ATOM 0 HG21 VAL A 79 12.559 -0.518 0.660 1.00 0.00 H new ATOM 0 HG22 VAL A 79 11.310 -0.860 1.881 1.00 0.00 H new ATOM 0 HG23 VAL A 79 10.862 -0.725 0.164 1.00 0.00 H new ATOM 1196 N LEU A 80 8.133 -0.194 1.894 1.00 0.00 N ATOM 1197 CA LEU A 80 7.433 -1.268 2.584 1.00 0.00 C ATOM 1198 C LEU A 80 7.352 -2.471 1.652 1.00 0.00 C ATOM 1199 O LEU A 80 7.442 -2.331 0.428 1.00 0.00 O ATOM 1200 CB LEU A 80 6.058 -0.785 3.103 1.00 0.00 C ATOM 1201 CG LEU A 80 4.863 -0.768 2.123 1.00 0.00 C ATOM 1202 CD1 LEU A 80 3.668 -0.056 2.768 1.00 0.00 C ATOM 1203 CD2 LEU A 80 5.094 -0.006 0.827 1.00 0.00 C ATOM 0 H LEU A 80 7.806 -0.048 0.939 1.00 0.00 H new ATOM 0 HA LEU A 80 7.980 -1.577 3.474 1.00 0.00 H new ATOM 0 HB2 LEU A 80 5.783 -1.415 3.949 1.00 0.00 H new ATOM 0 HB3 LEU A 80 6.186 0.227 3.487 1.00 0.00 H new ATOM 0 HG LEU A 80 4.702 -1.823 1.899 1.00 0.00 H new ATOM 0 HD11 LEU A 80 2.830 -0.048 2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 80 3.379 -0.582 3.678 1.00 0.00 H new ATOM 0 HD13 LEU A 80 3.945 0.969 3.014 1.00 0.00 H new ATOM 0 HD21 LEU A 80 4.196 -0.055 0.211 1.00 0.00 H new ATOM 0 HD22 LEU A 80 5.322 1.036 1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 80 5.929 -0.452 0.287 1.00 0.00 H new ATOM 1215 N THR A 81 7.153 -3.653 2.218 1.00 0.00 N ATOM 1216 CA THR A 81 6.904 -4.867 1.463 1.00 0.00 C ATOM 1217 C THR A 81 5.621 -5.468 2.029 1.00 0.00 C ATOM 1218 O THR A 81 5.255 -5.193 3.176 1.00 0.00 O ATOM 1219 CB THR A 81 8.156 -5.786 1.437 1.00 0.00 C ATOM 1220 OG1 THR A 81 8.348 -6.525 2.624 1.00 0.00 O ATOM 1221 CG2 THR A 81 9.454 -4.997 1.293 1.00 0.00 C ATOM 0 H THR A 81 7.161 -3.795 3.228 1.00 0.00 H new ATOM 0 HA THR A 81 6.738 -4.686 0.401 1.00 0.00 H new ATOM 0 HB THR A 81 7.955 -6.438 0.587 1.00 0.00 H new ATOM 0 HG1 THR A 81 9.150 -7.081 2.537 1.00 0.00 H new ATOM 0 HG21 THR A 81 10.299 -5.686 1.280 1.00 0.00 H new ATOM 0 HG22 THR A 81 9.434 -4.430 0.362 1.00 0.00 H new ATOM 0 HG23 THR A 81 9.558 -4.311 2.134 1.00 0.00 H new ATOM 1229 N SER A 82 4.862 -6.168 1.197 1.00 0.00 N ATOM 1230 CA SER A 82 3.752 -6.993 1.616 1.00 0.00 C ATOM 1231 C SER A 82 3.763 -8.219 0.709 1.00 0.00 C ATOM 1232 O SER A 82 3.958 -8.088 -0.501 1.00 0.00 O ATOM 1233 CB SER A 82 2.453 -6.173 1.566 1.00 0.00 C ATOM 1234 OG SER A 82 2.005 -5.960 2.879 1.00 0.00 O ATOM 0 H SER A 82 5.010 -6.174 0.188 1.00 0.00 H new ATOM 0 HA SER A 82 3.831 -7.331 2.649 1.00 0.00 H new ATOM 0 HB2 SER A 82 2.627 -5.220 1.067 1.00 0.00 H new ATOM 0 HB3 SER A 82 1.694 -6.702 0.989 1.00 0.00 H new ATOM 0 HG SER A 82 1.341 -6.642 3.113 1.00 0.00 H new ATOM 1240 N GLU A 83 3.592 -9.414 1.269 1.00 0.00 N ATOM 1241 CA GLU A 83 3.358 -10.618 0.489 1.00 0.00 C ATOM 1242 C GLU A 83 2.720 -11.688 1.356 1.00 0.00 C ATOM 1243 O GLU A 83 2.761 -11.620 2.582 1.00 0.00 O ATOM 1244 CB GLU A 83 4.644 -11.147 -0.174 1.00 0.00 C ATOM 1245 CG GLU A 83 5.930 -11.209 0.675 1.00 0.00 C ATOM 1246 CD GLU A 83 5.946 -12.215 1.829 1.00 0.00 C ATOM 1247 OE1 GLU A 83 5.765 -13.428 1.577 1.00 0.00 O ATOM 1248 OE2 GLU A 83 6.263 -11.796 2.972 1.00 0.00 O ATOM 0 H GLU A 83 3.612 -9.571 2.277 1.00 0.00 H new ATOM 0 HA GLU A 83 2.673 -10.356 -0.317 1.00 0.00 H new ATOM 0 HB2 GLU A 83 4.439 -12.152 -0.542 1.00 0.00 H new ATOM 0 HB3 GLU A 83 4.850 -10.525 -1.045 1.00 0.00 H new ATOM 0 HG2 GLU A 83 6.764 -11.439 0.012 1.00 0.00 H new ATOM 0 HG3 GLU A 83 6.114 -10.217 1.087 1.00 0.00 H new ATOM 1255 N SER A 84 2.163 -12.686 0.687 1.00 0.00 N ATOM 1256 CA SER A 84 1.736 -13.959 1.241 1.00 0.00 C ATOM 1257 C SER A 84 1.463 -14.907 0.063 1.00 0.00 C ATOM 1258 O SER A 84 1.662 -16.122 0.168 1.00 0.00 O ATOM 1259 CB SER A 84 0.480 -13.729 2.106 1.00 0.00 C ATOM 1260 OG SER A 84 0.133 -14.852 2.895 1.00 0.00 O ATOM 0 H SER A 84 1.987 -12.624 -0.316 1.00 0.00 H new ATOM 0 HA SER A 84 2.497 -14.405 1.881 1.00 0.00 H new ATOM 0 HB2 SER A 84 0.648 -12.872 2.759 1.00 0.00 H new ATOM 0 HB3 SER A 84 -0.359 -13.476 1.457 1.00 0.00 H new ATOM 0 HG SER A 84 -0.668 -14.647 3.422 1.00 0.00 H new ATOM 1266 N SER A 85 1.022 -14.361 -1.078 1.00 0.00 N ATOM 1267 CA SER A 85 0.596 -15.149 -2.218 1.00 0.00 C ATOM 1268 C SER A 85 1.772 -15.471 -3.140 1.00 0.00 C ATOM 1269 O SER A 85 2.801 -14.793 -3.128 1.00 0.00 O ATOM 1270 CB SER A 85 -0.467 -14.374 -3.002 1.00 0.00 C ATOM 1271 OG SER A 85 -1.547 -13.951 -2.190 1.00 0.00 O ATOM 0 H SER A 85 0.954 -13.354 -1.226 1.00 0.00 H new ATOM 0 HA SER A 85 0.183 -16.088 -1.850 1.00 0.00 H new ATOM 0 HB2 SER A 85 -0.006 -13.503 -3.468 1.00 0.00 H new ATOM 0 HB3 SER A 85 -0.848 -15.002 -3.807 1.00 0.00 H new ATOM 0 HG SER A 85 -2.195 -13.461 -2.737 1.00 0.00 H new ATOM 1277 N ARG A 86 1.593 -16.455 -4.023 1.00 0.00 N ATOM 1278 CA ARG A 86 2.546 -16.722 -5.104 1.00 0.00 C ATOM 1279 C ARG A 86 2.438 -15.723 -6.260 1.00 0.00 C ATOM 1280 O ARG A 86 3.350 -15.647 -7.081 1.00 0.00 O ATOM 1281 CB ARG A 86 2.340 -18.139 -5.649 1.00 0.00 C ATOM 1282 CG ARG A 86 0.912 -18.390 -6.156 1.00 0.00 C ATOM 1283 CD ARG A 86 0.874 -19.366 -7.321 1.00 0.00 C ATOM 1284 NE ARG A 86 1.126 -20.763 -6.942 1.00 0.00 N ATOM 1285 CZ ARG A 86 1.129 -21.775 -7.815 1.00 0.00 C ATOM 1286 NH1 ARG A 86 0.912 -21.555 -9.106 1.00 0.00 N ATOM 1287 NH2 ARG A 86 1.353 -23.005 -7.388 1.00 0.00 N ATOM 0 H ARG A 86 0.791 -17.085 -4.011 1.00 0.00 H new ATOM 0 HA ARG A 86 3.540 -16.617 -4.670 1.00 0.00 H new ATOM 0 HB2 ARG A 86 3.044 -18.314 -6.463 1.00 0.00 H new ATOM 0 HB3 ARG A 86 2.573 -18.860 -4.865 1.00 0.00 H new ATOM 0 HG2 ARG A 86 0.303 -18.779 -5.340 1.00 0.00 H new ATOM 0 HG3 ARG A 86 0.467 -17.444 -6.464 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -0.102 -19.302 -7.803 1.00 0.00 H new ATOM 0 HD3 ARG A 86 1.615 -19.062 -8.060 1.00 0.00 H new ATOM 0 HE ARG A 86 1.308 -20.972 -5.960 1.00 0.00 H new ATOM 0 HH11 ARG A 86 0.741 -20.607 -9.440 1.00 0.00 H new ATOM 0 HH12 ARG A 86 0.916 -22.334 -9.764 1.00 0.00 H new ATOM 0 HH21 ARG A 86 1.522 -23.178 -6.397 1.00 0.00 H new ATOM 0 HH22 ARG A 86 1.357 -23.782 -8.049 1.00 0.00 H new ATOM 1301 N TYR A 87 1.305 -15.031 -6.383 1.00 0.00 N ATOM 1302 CA TYR A 87 0.965 -14.210 -7.538 1.00 0.00 C ATOM 1303 C TYR A 87 1.920 -13.034 -7.723 1.00 0.00 C ATOM 1304 O TYR A 87 2.800 -12.798 -6.889 1.00 0.00 O ATOM 1305 CB TYR A 87 -0.460 -13.693 -7.350 1.00 0.00 C ATOM 1306 CG TYR A 87 -1.498 -14.786 -7.280 1.00 0.00 C ATOM 1307 CD1 TYR A 87 -1.664 -15.648 -8.379 1.00 0.00 C ATOM 1308 CD2 TYR A 87 -2.271 -14.960 -6.118 1.00 0.00 C ATOM 1309 CE1 TYR A 87 -2.594 -16.694 -8.311 1.00 0.00 C ATOM 1310 CE2 TYR A 87 -3.179 -16.027 -6.032 1.00 0.00 C ATOM 1311 CZ TYR A 87 -3.351 -16.892 -7.136 1.00 0.00 C ATOM 1312 OH TYR A 87 -4.266 -17.896 -7.090 1.00 0.00 O ATOM 0 H TYR A 87 0.583 -15.028 -5.663 1.00 0.00 H new ATOM 0 HA TYR A 87 1.048 -14.825 -8.434 1.00 0.00 H new ATOM 0 HB2 TYR A 87 -0.505 -13.102 -6.435 1.00 0.00 H new ATOM 0 HB3 TYR A 87 -0.706 -13.023 -8.174 1.00 0.00 H new ATOM 0 HD1 TYR A 87 -1.076 -15.504 -9.273 1.00 0.00 H new ATOM 0 HD2 TYR A 87 -2.166 -14.273 -5.292 1.00 0.00 H new ATOM 0 HE1 TYR A 87 -2.732 -17.349 -9.158 1.00 0.00 H new ATOM 0 HE2 TYR A 87 -3.744 -16.186 -5.125 1.00 0.00 H new ATOM 0 HH TYR A 87 -4.703 -17.901 -6.213 1.00 0.00 H new ATOM 1322 N GLN A 88 1.725 -12.287 -8.815 1.00 0.00 N ATOM 1323 CA GLN A 88 2.487 -11.077 -9.066 1.00 0.00 C ATOM 1324 C GLN A 88 1.691 -9.863 -8.551 1.00 0.00 C ATOM 1325 O GLN A 88 1.748 -9.588 -7.351 1.00 0.00 O ATOM 1326 CB GLN A 88 3.009 -11.006 -10.517 1.00 0.00 C ATOM 1327 CG GLN A 88 3.946 -12.172 -10.901 1.00 0.00 C ATOM 1328 CD GLN A 88 3.219 -13.420 -11.423 1.00 0.00 C ATOM 1329 OE1 GLN A 88 2.860 -13.513 -12.594 1.00 0.00 O ATOM 1330 NE2 GLN A 88 3.035 -14.438 -10.602 1.00 0.00 N ATOM 0 H GLN A 88 1.040 -12.508 -9.538 1.00 0.00 H new ATOM 0 HA GLN A 88 3.415 -11.078 -8.495 1.00 0.00 H new ATOM 0 HB2 GLN A 88 2.159 -10.996 -11.199 1.00 0.00 H new ATOM 0 HB3 GLN A 88 3.540 -10.064 -10.656 1.00 0.00 H new ATOM 0 HG2 GLN A 88 4.644 -11.826 -11.664 1.00 0.00 H new ATOM 0 HG3 GLN A 88 4.539 -12.449 -10.029 1.00 0.00 H new ATOM 0 HE21 GLN A 88 3.331 -14.368 -9.628 1.00 0.00 H new ATOM 0 HE22 GLN A 88 2.597 -15.294 -10.942 1.00 0.00 H new ATOM 1339 N PHE A 89 0.911 -9.161 -9.391 1.00 0.00 N ATOM 1340 CA PHE A 89 0.242 -7.909 -8.993 1.00 0.00 C ATOM 1341 C PHE A 89 -0.673 -8.106 -7.778 1.00 0.00 C ATOM 1342 O PHE A 89 -0.865 -7.174 -7.007 1.00 0.00 O ATOM 1343 CB PHE A 89 -0.519 -7.289 -10.179 1.00 0.00 C ATOM 1344 CG PHE A 89 -1.332 -6.038 -9.887 1.00 0.00 C ATOM 1345 CD1 PHE A 89 -2.635 -6.142 -9.357 1.00 0.00 C ATOM 1346 CD2 PHE A 89 -0.798 -4.767 -10.174 1.00 0.00 C ATOM 1347 CE1 PHE A 89 -3.381 -4.982 -9.079 1.00 0.00 C ATOM 1348 CE2 PHE A 89 -1.552 -3.610 -9.913 1.00 0.00 C ATOM 1349 CZ PHE A 89 -2.838 -3.716 -9.358 1.00 0.00 C ATOM 0 H PHE A 89 0.727 -9.441 -10.355 1.00 0.00 H new ATOM 0 HA PHE A 89 1.019 -7.207 -8.690 1.00 0.00 H new ATOM 0 HB2 PHE A 89 0.203 -7.051 -10.960 1.00 0.00 H new ATOM 0 HB3 PHE A 89 -1.191 -8.045 -10.585 1.00 0.00 H new ATOM 0 HD1 PHE A 89 -3.061 -7.115 -9.164 1.00 0.00 H new ATOM 0 HD2 PHE A 89 0.193 -4.681 -10.595 1.00 0.00 H new ATOM 0 HE1 PHE A 89 -4.370 -5.064 -8.652 1.00 0.00 H new ATOM 0 HE2 PHE A 89 -1.142 -2.637 -10.140 1.00 0.00 H new ATOM 0 HZ PHE A 89 -3.410 -2.825 -9.146 1.00 0.00 H new ATOM 1359 N ARG A 90 -1.215 -9.306 -7.554 1.00 0.00 N ATOM 1360 CA ARG A 90 -2.077 -9.601 -6.410 1.00 0.00 C ATOM 1361 C ARG A 90 -1.420 -9.232 -5.075 1.00 0.00 C ATOM 1362 O ARG A 90 -2.090 -8.647 -4.231 1.00 0.00 O ATOM 1363 CB ARG A 90 -2.468 -11.087 -6.442 1.00 0.00 C ATOM 1364 CG ARG A 90 -3.942 -11.350 -6.110 1.00 0.00 C ATOM 1365 CD ARG A 90 -4.233 -11.272 -4.608 1.00 0.00 C ATOM 1366 NE ARG A 90 -5.458 -10.510 -4.326 1.00 0.00 N ATOM 1367 CZ ARG A 90 -6.710 -10.983 -4.320 1.00 0.00 C ATOM 1368 NH1 ARG A 90 -6.976 -12.223 -4.710 1.00 0.00 N ATOM 1369 NH2 ARG A 90 -7.699 -10.197 -3.925 1.00 0.00 N ATOM 0 H ARG A 90 -1.065 -10.106 -8.168 1.00 0.00 H new ATOM 0 HA ARG A 90 -2.973 -8.986 -6.490 1.00 0.00 H new ATOM 0 HB2 ARG A 90 -2.252 -11.488 -7.432 1.00 0.00 H new ATOM 0 HB3 ARG A 90 -1.844 -11.632 -5.734 1.00 0.00 H new ATOM 0 HG2 ARG A 90 -4.563 -10.624 -6.634 1.00 0.00 H new ATOM 0 HG3 ARG A 90 -4.223 -12.336 -6.480 1.00 0.00 H new ATOM 0 HD2 ARG A 90 -4.331 -12.280 -4.204 1.00 0.00 H new ATOM 0 HD3 ARG A 90 -3.390 -10.805 -4.099 1.00 0.00 H new ATOM 0 HE ARG A 90 -5.342 -9.519 -4.113 1.00 0.00 H new ATOM 0 HH11 ARG A 90 -6.220 -12.833 -5.021 1.00 0.00 H new ATOM 0 HH12 ARG A 90 -7.936 -12.566 -4.699 1.00 0.00 H new ATOM 0 HH21 ARG A 90 -7.503 -9.241 -3.629 1.00 0.00 H new ATOM 0 HH22 ARG A 90 -8.657 -10.548 -3.917 1.00 0.00 H new ATOM 1383 N ASN A 91 -0.143 -9.577 -4.880 1.00 0.00 N ATOM 1384 CA ASN A 91 0.612 -9.203 -3.679 1.00 0.00 C ATOM 1385 C ASN A 91 0.819 -7.691 -3.669 1.00 0.00 C ATOM 1386 O ASN A 91 0.613 -7.033 -2.653 1.00 0.00 O ATOM 1387 CB ASN A 91 1.999 -9.858 -3.688 1.00 0.00 C ATOM 1388 CG ASN A 91 2.082 -11.278 -3.153 1.00 0.00 C ATOM 1389 OD1 ASN A 91 1.405 -11.674 -2.204 1.00 0.00 O ATOM 1390 ND2 ASN A 91 2.953 -12.068 -3.748 1.00 0.00 N ATOM 0 H ASN A 91 0.397 -10.124 -5.551 1.00 0.00 H new ATOM 0 HA ASN A 91 0.051 -9.533 -2.805 1.00 0.00 H new ATOM 0 HB2 ASN A 91 2.370 -9.857 -4.713 1.00 0.00 H new ATOM 0 HB3 ASN A 91 2.675 -9.233 -3.104 1.00 0.00 H new ATOM 0 HD21 ASN A 91 3.076 -13.027 -3.424 1.00 0.00 H new ATOM 0 HD22 ASN A 91 3.504 -11.720 -4.533 1.00 0.00 H new ATOM 1397 N LEU A 92 1.260 -7.147 -4.807 1.00 0.00 N ATOM 1398 CA LEU A 92 1.568 -5.731 -4.989 1.00 0.00 C ATOM 1399 C LEU A 92 0.348 -4.871 -4.641 1.00 0.00 C ATOM 1400 O LEU A 92 0.504 -3.806 -4.049 1.00 0.00 O ATOM 1401 CB LEU A 92 2.110 -5.550 -6.428 1.00 0.00 C ATOM 1402 CG LEU A 92 2.756 -4.209 -6.807 1.00 0.00 C ATOM 1403 CD1 LEU A 92 1.756 -3.290 -7.488 1.00 0.00 C ATOM 1404 CD2 LEU A 92 3.478 -3.488 -5.671 1.00 0.00 C ATOM 0 H LEU A 92 1.416 -7.699 -5.650 1.00 0.00 H new ATOM 0 HA LEU A 92 2.344 -5.386 -4.306 1.00 0.00 H new ATOM 0 HB2 LEU A 92 2.846 -6.334 -6.605 1.00 0.00 H new ATOM 0 HB3 LEU A 92 1.284 -5.726 -7.117 1.00 0.00 H new ATOM 0 HG LEU A 92 3.544 -4.474 -7.512 1.00 0.00 H new ATOM 0 HD11 LEU A 92 2.243 -2.349 -7.744 1.00 0.00 H new ATOM 0 HD12 LEU A 92 1.385 -3.765 -8.396 1.00 0.00 H new ATOM 0 HD13 LEU A 92 0.922 -3.095 -6.813 1.00 0.00 H new ATOM 0 HD21 LEU A 92 3.898 -2.553 -6.042 1.00 0.00 H new ATOM 0 HD22 LEU A 92 2.772 -3.275 -4.868 1.00 0.00 H new ATOM 0 HD23 LEU A 92 4.280 -4.120 -5.290 1.00 0.00 H new ATOM 1416 N ALA A 93 -0.864 -5.366 -4.901 1.00 0.00 N ATOM 1417 CA ALA A 93 -2.115 -4.721 -4.548 1.00 0.00 C ATOM 1418 C ALA A 93 -2.220 -4.438 -3.046 1.00 0.00 C ATOM 1419 O ALA A 93 -2.725 -3.370 -2.700 1.00 0.00 O ATOM 1420 CB ALA A 93 -3.293 -5.571 -5.038 1.00 0.00 C ATOM 0 H ALA A 93 -0.998 -6.257 -5.379 1.00 0.00 H new ATOM 0 HA ALA A 93 -2.145 -3.751 -5.045 1.00 0.00 H new ATOM 0 HB1 ALA A 93 -4.230 -5.083 -4.771 1.00 0.00 H new ATOM 0 HB2 ALA A 93 -3.237 -5.681 -6.121 1.00 0.00 H new ATOM 0 HB3 ALA A 93 -3.251 -6.555 -4.571 1.00 0.00 H new ATOM 1426 N GLU A 94 -1.742 -5.316 -2.152 1.00 0.00 N ATOM 1427 CA GLU A 94 -1.732 -5.026 -0.720 1.00 0.00 C ATOM 1428 C GLU A 94 -0.833 -3.822 -0.455 1.00 0.00 C ATOM 1429 O GLU A 94 -1.241 -2.894 0.235 1.00 0.00 O ATOM 1430 CB GLU A 94 -1.255 -6.232 0.109 1.00 0.00 C ATOM 1431 CG GLU A 94 -1.688 -6.032 1.563 1.00 0.00 C ATOM 1432 CD GLU A 94 -1.294 -7.172 2.494 1.00 0.00 C ATOM 1433 OE1 GLU A 94 -2.018 -8.197 2.540 1.00 0.00 O ATOM 1434 OE2 GLU A 94 -0.287 -7.015 3.220 1.00 0.00 O ATOM 0 H GLU A 94 -1.359 -6.229 -2.399 1.00 0.00 H new ATOM 0 HA GLU A 94 -2.754 -4.805 -0.413 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -1.679 -7.154 -0.288 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -0.171 -6.327 0.048 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -1.252 -5.106 1.936 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -2.771 -5.910 1.594 1.00 0.00 H new ATOM 1441 N CYS A 95 0.372 -3.808 -1.035 1.00 0.00 N ATOM 1442 CA CYS A 95 1.287 -2.678 -0.922 1.00 0.00 C ATOM 1443 C CYS A 95 0.580 -1.379 -1.312 1.00 0.00 C ATOM 1444 O CYS A 95 0.599 -0.421 -0.535 1.00 0.00 O ATOM 1445 CB CYS A 95 2.569 -2.924 -1.733 1.00 0.00 C ATOM 1446 SG CYS A 95 3.916 -3.402 -0.610 1.00 0.00 S ATOM 0 H CYS A 95 0.735 -4.580 -1.594 1.00 0.00 H new ATOM 0 HA CYS A 95 1.596 -2.574 0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 95 2.400 -3.709 -2.470 1.00 0.00 H new ATOM 0 HB3 CYS A 95 2.842 -2.023 -2.283 1.00 0.00 H new ATOM 0 HG CYS A 95 4.596 -4.376 -1.138 1.00 0.00 H new ATOM 1452 N LEU A 96 -0.073 -1.359 -2.479 1.00 0.00 N ATOM 1453 CA LEU A 96 -0.779 -0.175 -2.958 1.00 0.00 C ATOM 1454 C LEU A 96 -1.949 0.174 -2.042 1.00 0.00 C ATOM 1455 O LEU A 96 -2.220 1.355 -1.839 1.00 0.00 O ATOM 1456 CB LEU A 96 -1.281 -0.327 -4.403 1.00 0.00 C ATOM 1457 CG LEU A 96 -0.259 -0.808 -5.448 1.00 0.00 C ATOM 1458 CD1 LEU A 96 -0.806 -0.556 -6.856 1.00 0.00 C ATOM 1459 CD2 LEU A 96 1.160 -0.228 -5.323 1.00 0.00 C ATOM 0 H LEU A 96 -0.125 -2.158 -3.111 1.00 0.00 H new ATOM 0 HA LEU A 96 -0.053 0.638 -2.944 1.00 0.00 H new ATOM 0 HB2 LEU A 96 -2.117 -1.026 -4.400 1.00 0.00 H new ATOM 0 HB3 LEU A 96 -1.672 0.637 -4.729 1.00 0.00 H new ATOM 0 HG LEU A 96 -0.136 -1.873 -5.250 1.00 0.00 H new ATOM 0 HD11 LEU A 96 -0.081 -0.897 -7.595 1.00 0.00 H new ATOM 0 HD12 LEU A 96 -1.741 -1.101 -6.986 1.00 0.00 H new ATOM 0 HD13 LEU A 96 -0.987 0.510 -6.991 1.00 0.00 H new ATOM 0 HD21 LEU A 96 1.791 -0.638 -6.111 1.00 0.00 H new ATOM 0 HD22 LEU A 96 1.119 0.857 -5.418 1.00 0.00 H new ATOM 0 HD23 LEU A 96 1.576 -0.491 -4.351 1.00 0.00 H new ATOM 1471 N GLN A 97 -2.638 -0.816 -1.471 1.00 0.00 N ATOM 1472 CA GLN A 97 -3.703 -0.545 -0.525 1.00 0.00 C ATOM 1473 C GLN A 97 -3.137 0.126 0.717 1.00 0.00 C ATOM 1474 O GLN A 97 -3.746 1.114 1.125 1.00 0.00 O ATOM 1475 CB GLN A 97 -4.504 -1.804 -0.174 1.00 0.00 C ATOM 1476 CG GLN A 97 -5.706 -1.530 0.760 1.00 0.00 C ATOM 1477 CD GLN A 97 -5.344 -1.309 2.238 1.00 0.00 C ATOM 1478 OE1 GLN A 97 -4.461 -1.975 2.772 1.00 0.00 O ATOM 1479 NE2 GLN A 97 -6.009 -0.391 2.920 1.00 0.00 N ATOM 0 H GLN A 97 -2.473 -1.806 -1.651 1.00 0.00 H new ATOM 0 HA GLN A 97 -4.407 0.139 -0.999 1.00 0.00 H new ATOM 0 HB2 GLN A 97 -4.866 -2.263 -1.094 1.00 0.00 H new ATOM 0 HB3 GLN A 97 -3.841 -2.526 0.303 1.00 0.00 H new ATOM 0 HG2 GLN A 97 -6.236 -0.650 0.396 1.00 0.00 H new ATOM 0 HG3 GLN A 97 -6.398 -2.370 0.693 1.00 0.00 H new ATOM 0 HE21 GLN A 97 -6.740 0.154 2.463 1.00 0.00 H new ATOM 0 HE22 GLN A 97 -5.791 -0.228 3.903 1.00 0.00 H new ATOM 1488 N LYS A 98 -2.027 -0.351 1.314 1.00 0.00 N ATOM 1489 CA LYS A 98 -1.590 0.270 2.571 1.00 0.00 C ATOM 1490 C LYS A 98 -1.231 1.694 2.257 1.00 0.00 C ATOM 1491 O LYS A 98 -1.710 2.553 2.965 1.00 0.00 O ATOM 1492 CB LYS A 98 -0.520 -0.425 3.446 1.00 0.00 C ATOM 1493 CG LYS A 98 -0.482 -1.970 3.297 1.00 0.00 C ATOM 1494 CD LYS A 98 0.828 -2.536 2.737 1.00 0.00 C ATOM 1495 CE LYS A 98 1.603 -3.130 3.911 1.00 0.00 C ATOM 1496 NZ LYS A 98 2.993 -3.505 3.589 1.00 0.00 N ATOM 0 H LYS A 98 -1.449 -1.118 0.970 1.00 0.00 H new ATOM 0 HA LYS A 98 -2.442 0.168 3.243 1.00 0.00 H new ATOM 0 HB2 LYS A 98 0.460 -0.022 3.190 1.00 0.00 H new ATOM 0 HB3 LYS A 98 -0.704 -0.176 4.491 1.00 0.00 H new ATOM 0 HG2 LYS A 98 -0.666 -2.419 4.273 1.00 0.00 H new ATOM 0 HG3 LYS A 98 -1.300 -2.277 2.646 1.00 0.00 H new ATOM 0 HD2 LYS A 98 0.627 -3.298 1.984 1.00 0.00 H new ATOM 0 HD3 LYS A 98 1.408 -1.752 2.250 1.00 0.00 H new ATOM 0 HE2 LYS A 98 1.613 -2.408 4.728 1.00 0.00 H new ATOM 0 HE3 LYS A 98 1.075 -4.012 4.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 3.621 -3.205 4.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 3.056 -4.536 3.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 3.283 -3.038 2.706 1.00 0.00 H new ATOM 1510 N ILE A 99 -0.521 1.975 1.161 1.00 0.00 N ATOM 1511 CA ILE A 99 -0.271 3.329 0.707 1.00 0.00 C ATOM 1512 C ILE A 99 -1.543 4.197 0.744 1.00 0.00 C ATOM 1513 O ILE A 99 -1.461 5.333 1.198 1.00 0.00 O ATOM 1514 CB ILE A 99 0.428 3.229 -0.662 1.00 0.00 C ATOM 1515 CG1 ILE A 99 1.861 2.686 -0.447 1.00 0.00 C ATOM 1516 CG2 ILE A 99 0.451 4.571 -1.400 1.00 0.00 C ATOM 1517 CD1 ILE A 99 2.459 2.073 -1.715 1.00 0.00 C ATOM 0 H ILE A 99 -0.105 1.259 0.566 1.00 0.00 H new ATOM 0 HA ILE A 99 0.397 3.863 1.383 1.00 0.00 H new ATOM 0 HB ILE A 99 -0.137 2.545 -1.295 1.00 0.00 H new ATOM 0 HG12 ILE A 99 2.504 3.496 -0.103 1.00 0.00 H new ATOM 0 HG13 ILE A 99 1.845 1.934 0.342 1.00 0.00 H new ATOM 0 HG21 ILE A 99 0.954 4.450 -2.359 1.00 0.00 H new ATOM 0 HG22 ILE A 99 -0.571 4.912 -1.566 1.00 0.00 H new ATOM 0 HG23 ILE A 99 0.986 5.307 -0.800 1.00 0.00 H new ATOM 0 HD11 ILE A 99 3.465 1.709 -1.504 1.00 0.00 H new ATOM 0 HD12 ILE A 99 1.835 1.243 -2.047 1.00 0.00 H new ATOM 0 HD13 ILE A 99 2.504 2.829 -2.499 1.00 0.00 H new ATOM 1529 N ARG A 100 -2.717 3.713 0.322 1.00 0.00 N ATOM 1530 CA ARG A 100 -3.953 4.505 0.389 1.00 0.00 C ATOM 1531 C ARG A 100 -4.421 4.696 1.826 1.00 0.00 C ATOM 1532 O ARG A 100 -4.910 5.776 2.149 1.00 0.00 O ATOM 1533 CB ARG A 100 -5.075 3.851 -0.425 1.00 0.00 C ATOM 1534 CG ARG A 100 -4.709 3.796 -1.911 1.00 0.00 C ATOM 1535 CD ARG A 100 -5.770 3.139 -2.790 1.00 0.00 C ATOM 1536 NE ARG A 100 -6.272 1.862 -2.251 1.00 0.00 N ATOM 1537 CZ ARG A 100 -7.027 0.992 -2.929 1.00 0.00 C ATOM 1538 NH1 ARG A 100 -7.133 1.058 -4.249 1.00 0.00 N ATOM 1539 NH2 ARG A 100 -7.689 0.037 -2.297 1.00 0.00 N ATOM 0 H ARG A 100 -2.838 2.779 -0.069 1.00 0.00 H new ATOM 0 HA ARG A 100 -3.723 5.481 -0.037 1.00 0.00 H new ATOM 0 HB2 ARG A 100 -5.259 2.843 -0.054 1.00 0.00 H new ATOM 0 HB3 ARG A 100 -6.000 4.413 -0.294 1.00 0.00 H new ATOM 0 HG2 ARG A 100 -4.533 4.811 -2.269 1.00 0.00 H new ATOM 0 HG3 ARG A 100 -3.771 3.252 -2.023 1.00 0.00 H new ATOM 0 HD2 ARG A 100 -6.607 3.827 -2.911 1.00 0.00 H new ATOM 0 HD3 ARG A 100 -5.353 2.967 -3.782 1.00 0.00 H new ATOM 0 HE ARG A 100 -6.025 1.625 -1.290 1.00 0.00 H new ATOM 0 HH11 ARG A 100 -6.633 1.782 -4.765 1.00 0.00 H new ATOM 0 HH12 ARG A 100 -7.714 0.385 -4.748 1.00 0.00 H new ATOM 0 HH21 ARG A 100 -7.626 -0.041 -1.282 1.00 0.00 H new ATOM 0 HH22 ARG A 100 -8.262 -0.621 -2.825 1.00 0.00 H new ATOM 1553 N ASP A 101 -4.301 3.677 2.672 1.00 0.00 N ATOM 1554 CA ASP A 101 -4.680 3.745 4.084 1.00 0.00 C ATOM 1555 C ASP A 101 -3.778 4.738 4.811 1.00 0.00 C ATOM 1556 O ASP A 101 -4.261 5.655 5.462 1.00 0.00 O ATOM 1557 CB ASP A 101 -4.594 2.363 4.744 1.00 0.00 C ATOM 1558 CG ASP A 101 -5.846 2.067 5.561 1.00 0.00 C ATOM 1559 OD1 ASP A 101 -6.877 1.730 4.935 1.00 0.00 O ATOM 1560 OD2 ASP A 101 -5.798 2.101 6.807 1.00 0.00 O ATOM 0 H ASP A 101 -3.933 2.767 2.394 1.00 0.00 H new ATOM 0 HA ASP A 101 -5.714 4.083 4.150 1.00 0.00 H new ATOM 0 HB2 ASP A 101 -4.466 1.598 3.978 1.00 0.00 H new ATOM 0 HB3 ASP A 101 -3.716 2.318 5.389 1.00 0.00 H new ATOM 1565 N MET A 102 -2.469 4.613 4.588 1.00 0.00 N ATOM 1566 CA MET A 102 -1.384 5.469 5.050 1.00 0.00 C ATOM 1567 C MET A 102 -1.600 6.924 4.628 1.00 0.00 C ATOM 1568 O MET A 102 -1.062 7.827 5.255 1.00 0.00 O ATOM 1569 CB MET A 102 -0.061 4.960 4.453 1.00 0.00 C ATOM 1570 CG MET A 102 0.331 3.535 4.883 1.00 0.00 C ATOM 1571 SD MET A 102 1.496 2.731 3.755 1.00 0.00 S ATOM 1572 CE MET A 102 2.986 3.067 4.671 1.00 0.00 C ATOM 0 H MET A 102 -2.113 3.838 4.028 1.00 0.00 H new ATOM 0 HA MET A 102 -1.356 5.433 6.139 1.00 0.00 H new ATOM 0 HB2 MET A 102 -0.133 4.990 3.366 1.00 0.00 H new ATOM 0 HB3 MET A 102 0.738 5.644 4.739 1.00 0.00 H new ATOM 0 HG2 MET A 102 0.771 3.574 5.879 1.00 0.00 H new ATOM 0 HG3 MET A 102 -0.570 2.926 4.956 1.00 0.00 H new ATOM 0 HE1 MET A 102 3.853 2.793 4.069 1.00 0.00 H new ATOM 0 HE2 MET A 102 3.033 4.129 4.913 1.00 0.00 H new ATOM 0 HE3 MET A 102 2.986 2.485 5.593 1.00 0.00 H new ATOM 1582 N ILE A 103 -2.361 7.160 3.556 1.00 0.00 N ATOM 1583 CA ILE A 103 -2.702 8.470 3.017 1.00 0.00 C ATOM 1584 C ILE A 103 -4.019 8.946 3.636 1.00 0.00 C ATOM 1585 O ILE A 103 -4.139 10.124 3.956 1.00 0.00 O ATOM 1586 CB ILE A 103 -2.681 8.358 1.471 1.00 0.00 C ATOM 1587 CG1 ILE A 103 -1.203 8.419 1.026 1.00 0.00 C ATOM 1588 CG2 ILE A 103 -3.528 9.376 0.689 1.00 0.00 C ATOM 1589 CD1 ILE A 103 -0.987 7.978 -0.418 1.00 0.00 C ATOM 0 H ILE A 103 -2.775 6.400 3.016 1.00 0.00 H new ATOM 0 HA ILE A 103 -1.982 9.246 3.279 1.00 0.00 H new ATOM 0 HB ILE A 103 -3.161 7.411 1.225 1.00 0.00 H new ATOM 0 HG12 ILE A 103 -0.837 9.439 1.145 1.00 0.00 H new ATOM 0 HG13 ILE A 103 -0.607 7.787 1.684 1.00 0.00 H new ATOM 0 HG21 ILE A 103 -3.426 9.189 -0.380 1.00 0.00 H new ATOM 0 HG22 ILE A 103 -4.575 9.276 0.977 1.00 0.00 H new ATOM 0 HG23 ILE A 103 -3.184 10.385 0.915 1.00 0.00 H new ATOM 0 HD11 ILE A 103 0.073 8.045 -0.664 1.00 0.00 H new ATOM 0 HD12 ILE A 103 -1.323 6.948 -0.538 1.00 0.00 H new ATOM 0 HD13 ILE A 103 -1.557 8.625 -1.085 1.00 0.00 H new ATOM 1601 N ALA A 104 -4.988 8.052 3.855 1.00 0.00 N ATOM 1602 CA ALA A 104 -6.246 8.363 4.524 1.00 0.00 C ATOM 1603 C ALA A 104 -5.978 8.793 5.966 1.00 0.00 C ATOM 1604 O ALA A 104 -6.470 9.828 6.412 1.00 0.00 O ATOM 1605 CB ALA A 104 -7.169 7.136 4.485 1.00 0.00 C ATOM 0 H ALA A 104 -4.915 7.077 3.566 1.00 0.00 H new ATOM 0 HA ALA A 104 -6.738 9.186 4.007 1.00 0.00 H new ATOM 0 HB1 ALA A 104 -8.108 7.371 4.986 1.00 0.00 H new ATOM 0 HB2 ALA A 104 -7.368 6.864 3.449 1.00 0.00 H new ATOM 0 HB3 ALA A 104 -6.686 6.301 4.993 1.00 0.00 H new ATOM 1611 N GLU A 105 -5.177 8.008 6.681 1.00 0.00 N ATOM 1612 CA GLU A 105 -4.834 8.179 8.090 1.00 0.00 C ATOM 1613 C GLU A 105 -3.944 9.404 8.292 1.00 0.00 C ATOM 1614 O GLU A 105 -3.892 9.978 9.374 1.00 0.00 O ATOM 1615 CB GLU A 105 -4.223 6.868 8.632 1.00 0.00 C ATOM 1616 CG GLU A 105 -2.716 6.716 8.392 1.00 0.00 C ATOM 1617 CD GLU A 105 -2.166 5.395 8.946 1.00 0.00 C ATOM 1618 OE1 GLU A 105 -1.780 5.344 10.142 1.00 0.00 O ATOM 1619 OE2 GLU A 105 -2.100 4.377 8.224 1.00 0.00 O ATOM 0 H GLU A 105 -4.725 7.191 6.271 1.00 0.00 H new ATOM 0 HA GLU A 105 -5.733 8.377 8.673 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -4.414 6.810 9.704 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -4.737 6.025 8.170 1.00 0.00 H new ATOM 0 HG2 GLU A 105 -2.514 6.770 7.322 1.00 0.00 H new ATOM 0 HG3 GLU A 105 -2.191 7.549 8.859 1.00 0.00 H new ATOM 1626 N ALA A 106 -3.261 9.819 7.229 1.00 0.00 N ATOM 1627 CA ALA A 106 -2.412 10.987 7.209 1.00 0.00 C ATOM 1628 C ALA A 106 -3.152 12.252 6.767 1.00 0.00 C ATOM 1629 O ALA A 106 -2.577 13.341 6.838 1.00 0.00 O ATOM 1630 CB ALA A 106 -1.276 10.680 6.247 1.00 0.00 C ATOM 0 H ALA A 106 -3.290 9.330 6.334 1.00 0.00 H new ATOM 0 HA ALA A 106 -2.052 11.192 8.217 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -0.602 11.535 6.195 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -0.727 9.806 6.599 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -1.683 10.478 5.256 1.00 0.00 H new ATOM 1636 N SER A 107 -4.389 12.136 6.285 1.00 0.00 N ATOM 1637 CA SER A 107 -5.202 13.246 5.812 1.00 0.00 C ATOM 1638 C SER A 107 -6.247 13.527 6.897 1.00 0.00 C ATOM 1639 O SER A 107 -6.225 14.602 7.508 1.00 0.00 O ATOM 1640 CB SER A 107 -5.760 12.898 4.420 1.00 0.00 C ATOM 1641 OG SER A 107 -6.108 14.053 3.671 1.00 0.00 O ATOM 0 H SER A 107 -4.864 11.236 6.212 1.00 0.00 H new ATOM 0 HA SER A 107 -4.645 14.171 5.664 1.00 0.00 H new ATOM 0 HB2 SER A 107 -5.018 12.321 3.868 1.00 0.00 H new ATOM 0 HB3 SER A 107 -6.639 12.263 4.532 1.00 0.00 H new ATOM 0 HG SER A 107 -5.543 14.108 2.872 1.00 0.00 H new