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 85 SER OG : rot -120:sc= 0.0322 USER MOD Set 1.2: A 91 ASN : amide:sc= 2.1 K(o=2.1,f=-10!) USER MOD Set 2.1: A 49 HIS : no HD1:sc= -0.149 K(o=0.72,f=-3.2) USER MOD Set 2.2: A 52 SER OG : rot 111:sc= 0.87 USER MOD Set 3.1: A 27 CYS SG : rot 180:sc= 0 USER MOD Set 3.2: A 43 LYS NZ :NH3+ 170:sc= 1.13 (180deg=0.992) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 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 62 GLN : amide:sc= 0.535 K(o=0.53,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HD1:sc= -0.836 F(o=-2.2,f=-0.84) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= 0.372 X(o=0.37,f=0) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 ASN : amide:sc= 0.118 K(o=0.12,f=-7.6!) 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 82 SER OG : rot -109:sc= 0.849 USER MOD Single : A 84 SER OG : rot 18:sc= 0.148 USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 95 CYS SG : rot 180:sc= -0.957 USER MOD Single : A 97 GLN : amide:sc= 0.396 X(o=0.4,f=0) USER MOD Single : A 98 LYS NZ :NH3+ -160:sc= -0.0321 (180deg=-0.269) USER MOD Single : A 102 MET CE :methyl 180:sc= -0.0264 (180deg=-0.0264) USER MOD Single : A 107 SER OG : rot 92:sc= 0.672 USER MOD ----------------------------------------------------------------- ATOM 179 N TYR A 16 -5.953 5.510 -7.367 1.00 0.00 N ATOM 180 CA TYR A 16 -5.352 4.990 -8.592 1.00 0.00 C ATOM 181 C TYR A 16 -3.971 4.379 -8.313 1.00 0.00 C ATOM 182 O TYR A 16 -3.730 3.244 -8.712 1.00 0.00 O ATOM 183 CB TYR A 16 -5.321 6.104 -9.659 1.00 0.00 C ATOM 184 CG TYR A 16 -4.870 7.466 -9.158 1.00 0.00 C ATOM 185 CD1 TYR A 16 -3.501 7.731 -8.992 1.00 0.00 C ATOM 186 CD2 TYR A 16 -5.814 8.455 -8.818 1.00 0.00 C ATOM 187 CE1 TYR A 16 -3.072 8.931 -8.400 1.00 0.00 C ATOM 188 CE2 TYR A 16 -5.391 9.688 -8.293 1.00 0.00 C ATOM 189 CZ TYR A 16 -4.016 9.931 -8.075 1.00 0.00 C ATOM 190 OH TYR A 16 -3.605 11.120 -7.559 1.00 0.00 O ATOM 0 HA TYR A 16 -5.960 4.176 -8.986 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.658 5.794 -10.466 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -6.319 6.204 -10.086 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.772 7.006 -9.322 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.867 8.265 -8.961 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.024 9.089 -8.194 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.118 10.451 -8.056 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.384 11.692 -7.395 1.00 0.00 H new ATOM 200 N ILE A 17 -3.118 5.086 -7.560 1.00 0.00 N ATOM 201 CA ILE A 17 -1.748 4.720 -7.192 1.00 0.00 C ATOM 202 C ILE A 17 -0.909 4.306 -8.434 1.00 0.00 C ATOM 203 O ILE A 17 -0.896 3.134 -8.824 1.00 0.00 O ATOM 204 CB ILE A 17 -1.764 3.696 -6.033 1.00 0.00 C ATOM 205 CG1 ILE A 17 -2.493 4.171 -4.756 1.00 0.00 C ATOM 206 CG2 ILE A 17 -0.353 3.238 -5.658 1.00 0.00 C ATOM 207 CD1 ILE A 17 -2.032 5.504 -4.157 1.00 0.00 C ATOM 0 H ILE A 17 -3.387 5.988 -7.167 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.225 5.594 -6.805 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.338 2.861 -6.434 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.557 4.248 -4.980 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.383 3.399 -3.994 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.409 2.520 -4.840 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.119 2.769 -6.521 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.238 4.099 -5.345 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.620 5.725 -3.266 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.978 5.437 -3.888 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.170 6.299 -4.890 1.00 0.00 H new ATOM 219 N PRO A 18 -0.204 5.263 -9.066 1.00 0.00 N ATOM 220 CA PRO A 18 0.460 5.111 -10.359 1.00 0.00 C ATOM 221 C PRO A 18 1.762 4.307 -10.237 1.00 0.00 C ATOM 222 O PRO A 18 2.762 4.826 -9.735 1.00 0.00 O ATOM 223 CB PRO A 18 0.704 6.551 -10.828 1.00 0.00 C ATOM 224 CG PRO A 18 0.914 7.319 -9.522 1.00 0.00 C ATOM 225 CD PRO A 18 0.026 6.599 -8.541 1.00 0.00 C ATOM 0 HA PRO A 18 -0.140 4.548 -11.074 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.576 6.619 -11.479 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -0.145 6.940 -11.391 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.958 7.298 -9.208 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.632 8.367 -9.623 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.498 6.550 -7.560 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.917 7.130 -8.415 1.00 0.00 H new ATOM 233 N LEU A 19 1.767 3.051 -10.705 1.00 0.00 N ATOM 234 CA LEU A 19 2.905 2.137 -10.536 1.00 0.00 C ATOM 235 C LEU A 19 4.176 2.691 -11.172 1.00 0.00 C ATOM 236 O LEU A 19 5.250 2.572 -10.580 1.00 0.00 O ATOM 237 CB LEU A 19 2.590 0.725 -11.083 1.00 0.00 C ATOM 238 CG LEU A 19 1.654 -0.115 -10.193 1.00 0.00 C ATOM 239 CD1 LEU A 19 1.132 -1.409 -10.833 1.00 0.00 C ATOM 240 CD2 LEU A 19 2.414 -0.568 -8.953 1.00 0.00 C ATOM 0 H LEU A 19 0.982 2.640 -11.211 1.00 0.00 H new ATOM 0 HA LEU A 19 3.080 2.049 -9.464 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.138 0.825 -12.070 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.527 0.184 -11.215 1.00 0.00 H new ATOM 0 HG LEU A 19 0.808 0.542 -9.994 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.483 -1.928 -10.128 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.569 -1.168 -11.734 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.973 -2.052 -11.092 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.756 -1.163 -8.320 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.272 -1.170 -9.252 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.759 0.305 -8.399 1.00 0.00 H new ATOM 252 N ASP A 20 4.057 3.344 -12.329 1.00 0.00 N ATOM 253 CA ASP A 20 5.196 3.923 -13.039 1.00 0.00 C ATOM 254 C ASP A 20 5.919 4.973 -12.192 1.00 0.00 C ATOM 255 O ASP A 20 7.135 5.127 -12.300 1.00 0.00 O ATOM 256 CB ASP A 20 4.732 4.565 -14.354 1.00 0.00 C ATOM 257 CG ASP A 20 4.914 3.654 -15.567 1.00 0.00 C ATOM 258 OD1 ASP A 20 4.633 2.438 -15.489 1.00 0.00 O ATOM 259 OD2 ASP A 20 5.283 4.204 -16.630 1.00 0.00 O ATOM 0 H ASP A 20 3.164 3.486 -12.801 1.00 0.00 H new ATOM 0 HA ASP A 20 5.894 3.112 -13.248 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.680 4.837 -14.267 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.287 5.489 -14.515 1.00 0.00 H new ATOM 264 N ARG A 21 5.212 5.742 -11.357 1.00 0.00 N ATOM 265 CA ARG A 21 5.803 6.729 -10.479 1.00 0.00 C ATOM 266 C ARG A 21 6.522 6.129 -9.280 1.00 0.00 C ATOM 267 O ARG A 21 7.291 6.858 -8.645 1.00 0.00 O ATOM 268 CB ARG A 21 4.638 7.590 -9.995 1.00 0.00 C ATOM 269 CG ARG A 21 4.912 9.070 -10.159 1.00 0.00 C ATOM 270 CD ARG A 21 5.514 9.697 -8.892 1.00 0.00 C ATOM 271 NE ARG A 21 5.729 11.148 -9.010 1.00 0.00 N ATOM 272 CZ ARG A 21 6.743 11.766 -9.625 1.00 0.00 C ATOM 273 NH1 ARG A 21 7.831 11.099 -10.003 1.00 0.00 N ATOM 274 NH2 ARG A 21 6.661 13.068 -9.862 1.00 0.00 N ATOM 0 H ARG A 21 4.196 5.687 -11.279 1.00 0.00 H new ATOM 0 HA ARG A 21 6.565 7.288 -11.022 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.738 7.325 -10.550 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.440 7.373 -8.945 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.595 9.220 -10.995 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.984 9.583 -10.409 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.852 9.502 -8.048 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.465 9.212 -8.671 1.00 0.00 H new ATOM 0 HE ARG A 21 5.028 11.748 -8.575 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.903 10.097 -9.825 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.593 11.590 -10.471 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.831 13.587 -9.576 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.428 13.550 -10.330 1.00 0.00 H new ATOM 288 N LEU A 22 6.239 4.881 -8.910 1.00 0.00 N ATOM 289 CA LEU A 22 6.884 4.229 -7.778 1.00 0.00 C ATOM 290 C LEU A 22 7.953 3.283 -8.327 1.00 0.00 C ATOM 291 O LEU A 22 8.169 3.200 -9.536 1.00 0.00 O ATOM 292 CB LEU A 22 5.871 3.512 -6.858 1.00 0.00 C ATOM 293 CG LEU A 22 4.500 4.175 -6.612 1.00 0.00 C ATOM 294 CD1 LEU A 22 3.694 3.341 -5.610 1.00 0.00 C ATOM 295 CD2 LEU A 22 4.573 5.627 -6.112 1.00 0.00 C ATOM 0 H LEU A 22 5.555 4.295 -9.389 1.00 0.00 H new ATOM 0 HA LEU A 22 7.355 4.978 -7.141 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.690 2.521 -7.274 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.348 3.368 -5.889 1.00 0.00 H new ATOM 0 HG LEU A 22 4.012 4.210 -7.586 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.726 3.813 -5.439 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.543 2.338 -6.009 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.238 3.278 -4.668 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.564 6.013 -5.966 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.114 5.659 -5.166 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.093 6.240 -6.849 1.00 0.00 H new ATOM 307 N SER A 23 8.620 2.566 -7.434 1.00 0.00 N ATOM 308 CA SER A 23 9.772 1.720 -7.709 1.00 0.00 C ATOM 309 C SER A 23 9.453 0.333 -7.142 1.00 0.00 C ATOM 310 O SER A 23 9.678 0.078 -5.957 1.00 0.00 O ATOM 311 CB SER A 23 11.035 2.348 -7.085 1.00 0.00 C ATOM 312 OG SER A 23 11.198 3.724 -7.413 1.00 0.00 O ATOM 0 H SER A 23 8.359 2.558 -6.448 1.00 0.00 H new ATOM 0 HA SER A 23 9.972 1.628 -8.776 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.988 2.243 -6.001 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.912 1.795 -7.421 1.00 0.00 H new ATOM 0 HG SER A 23 12.012 4.067 -6.989 1.00 0.00 H new ATOM 318 N ILE A 24 8.813 -0.526 -7.938 1.00 0.00 N ATOM 319 CA ILE A 24 8.323 -1.832 -7.504 1.00 0.00 C ATOM 320 C ILE A 24 9.450 -2.858 -7.633 1.00 0.00 C ATOM 321 O ILE A 24 10.249 -2.787 -8.570 1.00 0.00 O ATOM 322 CB ILE A 24 7.057 -2.212 -8.318 1.00 0.00 C ATOM 323 CG1 ILE A 24 5.839 -1.394 -7.844 1.00 0.00 C ATOM 324 CG2 ILE A 24 6.679 -3.695 -8.150 1.00 0.00 C ATOM 325 CD1 ILE A 24 5.712 0.033 -8.372 1.00 0.00 C ATOM 0 H ILE A 24 8.618 -0.328 -8.919 1.00 0.00 H new ATOM 0 HA ILE A 24 8.026 -1.807 -6.456 1.00 0.00 H new ATOM 0 HB ILE A 24 7.301 -2.004 -9.360 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.937 -1.939 -8.121 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.863 -1.351 -6.755 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.787 -3.912 -8.738 1.00 0.00 H new ATOM 0 HG22 ILE A 24 7.502 -4.321 -8.494 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.479 -3.903 -7.099 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.814 0.494 -7.961 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.586 0.611 -8.072 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.645 0.014 -9.460 1.00 0.00 H new ATOM 337 N SER A 25 9.481 -3.863 -6.759 1.00 0.00 N ATOM 338 CA SER A 25 10.383 -5.001 -6.850 1.00 0.00 C ATOM 339 C SER A 25 9.655 -6.266 -6.382 1.00 0.00 C ATOM 340 O SER A 25 8.772 -6.196 -5.528 1.00 0.00 O ATOM 341 CB SER A 25 11.623 -4.677 -5.998 1.00 0.00 C ATOM 342 OG SER A 25 12.432 -5.812 -5.755 1.00 0.00 O ATOM 0 H SER A 25 8.862 -3.906 -5.949 1.00 0.00 H new ATOM 0 HA SER A 25 10.705 -5.187 -7.875 1.00 0.00 H new ATOM 0 HB2 SER A 25 12.216 -3.915 -6.503 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.304 -4.253 -5.046 1.00 0.00 H new ATOM 0 HG SER A 25 13.206 -5.552 -5.212 1.00 0.00 H new ATOM 348 N TYR A 26 10.080 -7.431 -6.881 1.00 0.00 N ATOM 349 CA TYR A 26 9.774 -8.731 -6.295 1.00 0.00 C ATOM 350 C TYR A 26 11.081 -9.476 -5.996 1.00 0.00 C ATOM 351 O TYR A 26 11.705 -10.077 -6.874 1.00 0.00 O ATOM 352 CB TYR A 26 8.860 -9.532 -7.234 1.00 0.00 C ATOM 353 CG TYR A 26 7.920 -8.676 -8.059 1.00 0.00 C ATOM 354 CD1 TYR A 26 6.835 -7.962 -7.499 1.00 0.00 C ATOM 355 CD2 TYR A 26 8.286 -8.454 -9.395 1.00 0.00 C ATOM 356 CE1 TYR A 26 6.129 -7.045 -8.295 1.00 0.00 C ATOM 357 CE2 TYR A 26 7.597 -7.531 -10.179 1.00 0.00 C ATOM 358 CZ TYR A 26 6.497 -6.833 -9.645 1.00 0.00 C ATOM 359 OH TYR A 26 5.812 -5.952 -10.428 1.00 0.00 O ATOM 0 H TYR A 26 10.657 -7.493 -7.720 1.00 0.00 H new ATOM 0 HA TYR A 26 9.238 -8.598 -5.355 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.479 -10.126 -7.907 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.271 -10.232 -6.641 1.00 0.00 H new ATOM 0 HD1 TYR A 26 6.552 -8.120 -6.469 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.112 -9.005 -9.821 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.299 -6.497 -7.874 1.00 0.00 H new ATOM 0 HE2 TYR A 26 7.907 -7.351 -11.198 1.00 0.00 H new ATOM 0 HH TYR A 26 6.207 -5.936 -11.325 1.00 0.00 H new ATOM 369 N CYS A 27 11.483 -9.463 -4.728 1.00 0.00 N ATOM 370 CA CYS A 27 12.587 -10.249 -4.200 1.00 0.00 C ATOM 371 C CYS A 27 12.218 -11.728 -4.138 1.00 0.00 C ATOM 372 O CYS A 27 11.041 -12.097 -4.069 1.00 0.00 O ATOM 373 CB CYS A 27 12.901 -9.763 -2.778 1.00 0.00 C ATOM 374 SG CYS A 27 14.198 -8.497 -2.821 1.00 0.00 S ATOM 0 H CYS A 27 11.032 -8.885 -4.019 1.00 0.00 H new ATOM 0 HA CYS A 27 13.450 -10.127 -4.854 1.00 0.00 H new ATOM 0 HB2 CYS A 27 12.001 -9.356 -2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 27 13.222 -10.603 -2.162 1.00 0.00 H new ATOM 0 HG CYS A 27 14.451 -8.094 -1.611 1.00 0.00 H new ATOM 585 N LYS A 43 7.658 -12.161 -3.454 1.00 0.00 N ATOM 586 CA LYS A 43 7.611 -11.016 -2.549 1.00 0.00 C ATOM 587 C LYS A 43 7.087 -9.825 -3.342 1.00 0.00 C ATOM 588 O LYS A 43 7.187 -9.813 -4.567 1.00 0.00 O ATOM 589 CB LYS A 43 8.978 -10.716 -1.912 1.00 0.00 C ATOM 590 CG LYS A 43 8.821 -9.833 -0.646 1.00 0.00 C ATOM 591 CD LYS A 43 10.114 -9.260 -0.070 1.00 0.00 C ATOM 592 CE LYS A 43 10.463 -7.874 -0.632 1.00 0.00 C ATOM 593 NZ LYS A 43 11.853 -7.431 -0.325 1.00 0.00 N ATOM 0 HA LYS A 43 6.947 -11.238 -1.714 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.473 -11.651 -1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.617 -10.210 -2.636 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.153 -9.005 -0.884 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.332 -10.424 0.128 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.023 -9.193 1.014 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.934 -9.947 -0.280 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.326 -7.886 -1.713 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.762 -7.143 -0.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 12.073 -6.574 -0.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 11.935 -7.224 0.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 12.522 -8.185 -0.580 1.00 0.00 H new ATOM 607 N ALA A 44 6.537 -8.818 -2.681 1.00 0.00 N ATOM 608 CA ALA A 44 6.282 -7.542 -3.316 1.00 0.00 C ATOM 609 C ALA A 44 6.884 -6.481 -2.427 1.00 0.00 C ATOM 610 O ALA A 44 6.642 -6.474 -1.224 1.00 0.00 O ATOM 611 CB ALA A 44 4.789 -7.322 -3.510 1.00 0.00 C ATOM 0 H ALA A 44 6.259 -8.864 -1.701 1.00 0.00 H new ATOM 0 HA ALA A 44 6.730 -7.505 -4.309 1.00 0.00 H new ATOM 0 HB1 ALA A 44 4.623 -6.357 -3.989 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.383 -8.114 -4.139 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.290 -7.337 -2.541 1.00 0.00 H new ATOM 617 N GLU A 45 7.669 -5.596 -3.013 1.00 0.00 N ATOM 618 CA GLU A 45 8.179 -4.387 -2.417 1.00 0.00 C ATOM 619 C GLU A 45 7.778 -3.244 -3.334 1.00 0.00 C ATOM 620 O GLU A 45 7.688 -3.422 -4.553 1.00 0.00 O ATOM 621 CB GLU A 45 9.685 -4.587 -2.326 1.00 0.00 C ATOM 622 CG GLU A 45 10.559 -3.436 -1.827 1.00 0.00 C ATOM 623 CD GLU A 45 12.039 -3.849 -1.874 1.00 0.00 C ATOM 624 OE1 GLU A 45 12.337 -5.073 -1.843 1.00 0.00 O ATOM 625 OE2 GLU A 45 12.901 -2.957 -2.010 1.00 0.00 O ATOM 0 H GLU A 45 7.983 -5.715 -3.976 1.00 0.00 H new ATOM 0 HA GLU A 45 7.793 -4.161 -1.423 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.864 -5.442 -1.674 1.00 0.00 H new ATOM 0 HB3 GLU A 45 10.040 -4.863 -3.319 1.00 0.00 H new ATOM 0 HG2 GLU A 45 10.399 -2.552 -2.444 1.00 0.00 H new ATOM 0 HG3 GLU A 45 10.278 -3.169 -0.808 1.00 0.00 H new ATOM 632 N VAL A 46 7.561 -2.069 -2.760 1.00 0.00 N ATOM 633 CA VAL A 46 7.494 -0.847 -3.529 1.00 0.00 C ATOM 634 C VAL A 46 8.138 0.252 -2.710 1.00 0.00 C ATOM 635 O VAL A 46 8.001 0.306 -1.482 1.00 0.00 O ATOM 636 CB VAL A 46 6.055 -0.548 -3.985 1.00 0.00 C ATOM 637 CG1 VAL A 46 5.074 -0.295 -2.842 1.00 0.00 C ATOM 638 CG2 VAL A 46 6.015 0.662 -4.920 1.00 0.00 C ATOM 0 H VAL A 46 7.428 -1.942 -1.757 1.00 0.00 H new ATOM 0 HA VAL A 46 8.051 -0.937 -4.462 1.00 0.00 H new ATOM 0 HB VAL A 46 5.738 -1.455 -4.500 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.084 -0.092 -3.250 1.00 0.00 H new ATOM 0 HG12 VAL A 46 5.029 -1.175 -2.200 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.408 0.563 -2.259 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.986 0.851 -5.227 1.00 0.00 H new ATOM 0 HG22 VAL A 46 6.405 1.537 -4.400 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.625 0.462 -5.801 1.00 0.00 H new ATOM 648 N ARG A 47 8.832 1.140 -3.403 1.00 0.00 N ATOM 649 CA ARG A 47 9.593 2.241 -2.862 1.00 0.00 C ATOM 650 C ARG A 47 9.187 3.488 -3.632 1.00 0.00 C ATOM 651 O ARG A 47 8.941 3.400 -4.830 1.00 0.00 O ATOM 652 CB ARG A 47 11.070 1.858 -2.996 1.00 0.00 C ATOM 653 CG ARG A 47 12.043 3.010 -2.806 1.00 0.00 C ATOM 654 CD ARG A 47 13.476 2.510 -2.569 1.00 0.00 C ATOM 655 NE ARG A 47 13.972 1.687 -3.688 1.00 0.00 N ATOM 656 CZ ARG A 47 14.263 2.118 -4.924 1.00 0.00 C ATOM 657 NH1 ARG A 47 14.324 3.409 -5.236 1.00 0.00 N ATOM 658 NH2 ARG A 47 14.477 1.238 -5.887 1.00 0.00 N ATOM 0 H ARG A 47 8.878 1.104 -4.421 1.00 0.00 H new ATOM 0 HA ARG A 47 9.408 2.451 -1.808 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.298 1.083 -2.265 1.00 0.00 H new ATOM 0 HB3 ARG A 47 11.231 1.423 -3.982 1.00 0.00 H new ATOM 0 HG2 ARG A 47 12.023 3.652 -3.686 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.725 3.619 -1.960 1.00 0.00 H new ATOM 0 HD2 ARG A 47 14.138 3.364 -2.427 1.00 0.00 H new ATOM 0 HD3 ARG A 47 13.508 1.926 -1.649 1.00 0.00 H new ATOM 0 HE ARG A 47 14.107 0.693 -3.504 1.00 0.00 H new ATOM 0 HH11 ARG A 47 14.146 4.115 -4.522 1.00 0.00 H new ATOM 0 HH12 ARG A 47 14.549 3.693 -6.189 1.00 0.00 H new ATOM 0 HH21 ARG A 47 14.420 0.239 -5.687 1.00 0.00 H new ATOM 0 HH22 ARG A 47 14.699 1.558 -6.830 1.00 0.00 H new ATOM 672 N PHE A 48 9.038 4.621 -2.961 1.00 0.00 N ATOM 673 CA PHE A 48 8.889 5.915 -3.617 1.00 0.00 C ATOM 674 C PHE A 48 9.488 6.996 -2.727 1.00 0.00 C ATOM 675 O PHE A 48 9.323 6.922 -1.509 1.00 0.00 O ATOM 676 CB PHE A 48 7.412 6.190 -3.953 1.00 0.00 C ATOM 677 CG PHE A 48 6.421 6.183 -2.796 1.00 0.00 C ATOM 678 CD1 PHE A 48 6.154 7.372 -2.091 1.00 0.00 C ATOM 679 CD2 PHE A 48 5.733 5.005 -2.440 1.00 0.00 C ATOM 680 CE1 PHE A 48 5.214 7.382 -1.044 1.00 0.00 C ATOM 681 CE2 PHE A 48 4.776 5.021 -1.406 1.00 0.00 C ATOM 682 CZ PHE A 48 4.501 6.217 -0.725 1.00 0.00 C ATOM 0 H PHE A 48 9.017 4.670 -1.942 1.00 0.00 H new ATOM 0 HA PHE A 48 9.428 5.914 -4.565 1.00 0.00 H new ATOM 0 HB2 PHE A 48 7.352 7.162 -4.443 1.00 0.00 H new ATOM 0 HB3 PHE A 48 7.087 5.446 -4.680 1.00 0.00 H new ATOM 0 HD1 PHE A 48 6.673 8.281 -2.355 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.941 4.084 -2.964 1.00 0.00 H new ATOM 0 HE1 PHE A 48 5.041 8.289 -0.484 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.255 4.114 -1.138 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.742 6.240 0.043 1.00 0.00 H new ATOM 692 N HIS A 49 10.130 8.019 -3.299 1.00 0.00 N ATOM 693 CA HIS A 49 10.533 9.211 -2.567 1.00 0.00 C ATOM 694 C HIS A 49 9.260 9.979 -2.257 1.00 0.00 C ATOM 695 O HIS A 49 8.706 10.667 -3.117 1.00 0.00 O ATOM 696 CB HIS A 49 11.576 10.027 -3.338 1.00 0.00 C ATOM 697 CG HIS A 49 12.142 11.179 -2.542 1.00 0.00 C ATOM 698 ND1 HIS A 49 12.104 12.509 -2.894 1.00 0.00 N ATOM 699 CD2 HIS A 49 12.826 11.087 -1.359 1.00 0.00 C ATOM 700 CE1 HIS A 49 12.735 13.203 -1.940 1.00 0.00 C ATOM 701 NE2 HIS A 49 13.202 12.381 -0.987 1.00 0.00 N ATOM 0 H HIS A 49 10.383 8.038 -4.287 1.00 0.00 H new ATOM 0 HA HIS A 49 11.038 8.956 -1.635 1.00 0.00 H new ATOM 0 HB2 HIS A 49 12.390 9.369 -3.641 1.00 0.00 H new ATOM 0 HB3 HIS A 49 11.122 10.413 -4.251 1.00 0.00 H new ATOM 0 HD2 HIS A 49 13.037 10.179 -0.813 1.00 0.00 H new ATOM 0 HE1 HIS A 49 12.852 14.277 -1.937 1.00 0.00 H new ATOM 0 HE2 HIS A 49 13.728 12.648 -0.155 1.00 0.00 H new ATOM 709 N LEU A 50 8.790 9.805 -1.023 1.00 0.00 N ATOM 710 CA LEU A 50 7.567 10.341 -0.456 1.00 0.00 C ATOM 711 C LEU A 50 7.493 11.840 -0.710 1.00 0.00 C ATOM 712 O LEU A 50 6.481 12.345 -1.190 1.00 0.00 O ATOM 713 CB LEU A 50 7.573 9.944 1.031 1.00 0.00 C ATOM 714 CG LEU A 50 6.649 10.705 1.986 1.00 0.00 C ATOM 715 CD1 LEU A 50 7.157 12.117 2.269 1.00 0.00 C ATOM 716 CD2 LEU A 50 5.200 10.685 1.506 1.00 0.00 C ATOM 0 H LEU A 50 9.300 9.239 -0.345 1.00 0.00 H new ATOM 0 HA LEU A 50 6.666 9.937 -0.917 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.319 8.886 1.094 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.593 10.050 1.400 1.00 0.00 H new ATOM 0 HG LEU A 50 6.666 10.179 2.941 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.471 12.621 2.951 1.00 0.00 H new ATOM 0 HD12 LEU A 50 8.146 12.063 2.723 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.216 12.676 1.335 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.576 11.235 2.210 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.136 11.151 0.523 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.852 9.654 1.442 1.00 0.00 H new ATOM 728 N ALA A 51 8.575 12.556 -0.413 1.00 0.00 N ATOM 729 CA ALA A 51 8.587 14.008 -0.445 1.00 0.00 C ATOM 730 C ALA A 51 8.338 14.551 -1.847 1.00 0.00 C ATOM 731 O ALA A 51 7.807 15.652 -1.977 1.00 0.00 O ATOM 732 CB ALA A 51 9.943 14.467 0.064 1.00 0.00 C ATOM 0 H ALA A 51 9.467 12.141 -0.144 1.00 0.00 H new ATOM 0 HA ALA A 51 7.782 14.389 0.184 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.986 15.556 0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.090 14.108 1.083 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.727 14.066 -0.578 1.00 0.00 H new ATOM 738 N SER A 52 8.657 13.758 -2.867 1.00 0.00 N ATOM 739 CA SER A 52 8.497 14.066 -4.273 1.00 0.00 C ATOM 740 C SER A 52 7.375 13.245 -4.906 1.00 0.00 C ATOM 741 O SER A 52 7.351 13.115 -6.131 1.00 0.00 O ATOM 742 CB SER A 52 9.836 13.826 -4.966 1.00 0.00 C ATOM 743 OG SER A 52 10.804 14.686 -4.405 1.00 0.00 O ATOM 0 H SER A 52 9.057 12.831 -2.718 1.00 0.00 H new ATOM 0 HA SER A 52 8.206 15.110 -4.391 1.00 0.00 H new ATOM 0 HB2 SER A 52 10.141 12.786 -4.846 1.00 0.00 H new ATOM 0 HB3 SER A 52 9.744 14.010 -6.036 1.00 0.00 H new ATOM 0 HG SER A 52 11.456 14.158 -3.898 1.00 0.00 H new ATOM 749 N ALA A 53 6.462 12.683 -4.102 1.00 0.00 N ATOM 750 CA ALA A 53 5.342 11.921 -4.627 1.00 0.00 C ATOM 751 C ALA A 53 4.559 12.754 -5.642 1.00 0.00 C ATOM 752 O ALA A 53 4.382 12.315 -6.773 1.00 0.00 O ATOM 753 CB ALA A 53 4.448 11.439 -3.484 1.00 0.00 C ATOM 0 H ALA A 53 6.485 12.747 -3.084 1.00 0.00 H new ATOM 0 HA ALA A 53 5.722 11.041 -5.146 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.613 10.869 -3.891 1.00 0.00 H new ATOM 0 HB2 ALA A 53 5.027 10.805 -2.812 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.067 12.299 -2.933 1.00 0.00 H new ATOM 759 N ASP A 54 4.090 13.944 -5.247 1.00 0.00 N ATOM 760 CA ASP A 54 3.339 14.909 -6.077 1.00 0.00 C ATOM 761 C ASP A 54 1.958 14.402 -6.538 1.00 0.00 C ATOM 762 O ASP A 54 1.142 15.189 -7.012 1.00 0.00 O ATOM 763 CB ASP A 54 4.225 15.409 -7.233 1.00 0.00 C ATOM 764 CG ASP A 54 3.546 16.429 -8.147 1.00 0.00 C ATOM 765 OD1 ASP A 54 3.496 17.620 -7.764 1.00 0.00 O ATOM 766 OD2 ASP A 54 3.173 16.085 -9.293 1.00 0.00 O ATOM 0 H ASP A 54 4.228 14.282 -4.294 1.00 0.00 H new ATOM 0 HA ASP A 54 3.095 15.762 -5.443 1.00 0.00 H new ATOM 0 HB2 ASP A 54 5.128 15.855 -6.817 1.00 0.00 H new ATOM 0 HB3 ASP A 54 4.539 14.554 -7.832 1.00 0.00 H new ATOM 771 N TRP A 55 1.628 13.128 -6.306 1.00 0.00 N ATOM 772 CA TRP A 55 0.270 12.577 -6.251 1.00 0.00 C ATOM 773 C TRP A 55 -0.201 12.428 -4.791 1.00 0.00 C ATOM 774 O TRP A 55 -1.338 12.024 -4.556 1.00 0.00 O ATOM 775 CB TRP A 55 0.232 11.231 -6.991 1.00 0.00 C ATOM 776 CG TRP A 55 1.221 10.232 -6.475 1.00 0.00 C ATOM 777 CD1 TRP A 55 2.495 10.127 -6.891 1.00 0.00 C ATOM 778 CD2 TRP A 55 1.091 9.295 -5.373 1.00 0.00 C ATOM 779 NE1 TRP A 55 3.183 9.240 -6.090 1.00 0.00 N ATOM 780 CE2 TRP A 55 2.377 8.742 -5.094 1.00 0.00 C ATOM 781 CE3 TRP A 55 0.022 8.886 -4.557 1.00 0.00 C ATOM 782 CZ2 TRP A 55 2.611 7.897 -3.999 1.00 0.00 C ATOM 783 CZ3 TRP A 55 0.233 7.990 -3.497 1.00 0.00 C ATOM 784 CH2 TRP A 55 1.524 7.524 -3.191 1.00 0.00 C ATOM 0 H TRP A 55 2.339 12.415 -6.143 1.00 0.00 H new ATOM 0 HA TRP A 55 -0.416 13.265 -6.744 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -0.771 10.811 -6.911 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.422 11.403 -8.050 1.00 0.00 H new ATOM 0 HD1 TRP A 55 2.918 10.660 -7.730 1.00 0.00 H new ATOM 0 HE1 TRP A 55 4.162 8.986 -6.220 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -0.971 9.265 -4.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.607 7.540 -3.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -0.608 7.654 -2.908 1.00 0.00 H new ATOM 0 HH2 TRP A 55 1.679 6.881 -2.337 1.00 0.00 H new ATOM 795 N ILE A 56 0.640 12.763 -3.805 1.00 0.00 N ATOM 796 CA ILE A 56 0.256 12.915 -2.401 1.00 0.00 C ATOM 797 C ILE A 56 0.229 14.410 -2.083 1.00 0.00 C ATOM 798 O ILE A 56 1.179 15.140 -2.380 1.00 0.00 O ATOM 799 CB ILE A 56 1.225 12.153 -1.458 1.00 0.00 C ATOM 800 CG1 ILE A 56 1.376 10.660 -1.801 1.00 0.00 C ATOM 801 CG2 ILE A 56 0.774 12.258 0.009 1.00 0.00 C ATOM 802 CD1 ILE A 56 2.385 9.921 -0.900 1.00 0.00 C ATOM 0 H ILE A 56 1.631 12.940 -3.968 1.00 0.00 H new ATOM 0 HA ILE A 56 -0.730 12.480 -2.238 1.00 0.00 H new ATOM 0 HB ILE A 56 2.191 12.637 -1.603 1.00 0.00 H new ATOM 0 HG12 ILE A 56 0.403 10.176 -1.717 1.00 0.00 H new ATOM 0 HG13 ILE A 56 1.691 10.564 -2.840 1.00 0.00 H new ATOM 0 HG21 ILE A 56 1.473 11.714 0.644 1.00 0.00 H new ATOM 0 HG22 ILE A 56 0.751 13.306 0.309 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.222 11.829 0.115 1.00 0.00 H new ATOM 0 HD11 ILE A 56 2.440 8.874 -1.198 1.00 0.00 H new ATOM 0 HD12 ILE A 56 3.368 10.380 -1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 56 2.061 9.986 0.139 1.00 0.00 H new ATOM 814 N GLU A 57 -0.849 14.803 -1.409 1.00 0.00 N ATOM 815 CA GLU A 57 -1.104 16.073 -0.739 1.00 0.00 C ATOM 816 C GLU A 57 0.124 16.450 0.070 1.00 0.00 C ATOM 817 O GLU A 57 0.639 15.632 0.823 1.00 0.00 O ATOM 818 CB GLU A 57 -2.376 15.959 0.161 1.00 0.00 C ATOM 819 CG GLU A 57 -3.441 15.030 -0.427 1.00 0.00 C ATOM 820 CD GLU A 57 -4.831 14.949 0.237 1.00 0.00 C ATOM 821 OE1 GLU A 57 -5.020 15.377 1.400 1.00 0.00 O ATOM 822 OE2 GLU A 57 -5.758 14.402 -0.412 1.00 0.00 O ATOM 0 H GLU A 57 -1.646 14.174 -1.309 1.00 0.00 H new ATOM 0 HA GLU A 57 -1.295 16.857 -1.471 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.086 15.593 1.146 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.805 16.951 0.303 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.592 15.323 -1.466 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.025 14.022 -0.438 1.00 0.00 H new ATOM 829 N GLU A 58 0.590 17.685 -0.037 1.00 0.00 N ATOM 830 CA GLU A 58 1.692 18.166 0.774 1.00 0.00 C ATOM 831 C GLU A 58 1.466 18.010 2.295 1.00 0.00 C ATOM 832 O GLU A 58 2.452 17.741 2.995 1.00 0.00 O ATOM 833 CB GLU A 58 2.038 19.595 0.344 1.00 0.00 C ATOM 834 CG GLU A 58 3.486 19.903 0.738 1.00 0.00 C ATOM 835 CD GLU A 58 4.075 21.148 0.076 1.00 0.00 C ATOM 836 OE1 GLU A 58 4.512 21.063 -1.097 1.00 0.00 O ATOM 837 OE2 GLU A 58 4.235 22.181 0.763 1.00 0.00 O ATOM 0 H GLU A 58 0.215 18.377 -0.686 1.00 0.00 H new ATOM 0 HA GLU A 58 2.558 17.529 0.590 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.910 19.704 -0.733 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.360 20.305 0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.536 20.025 1.820 1.00 0.00 H new ATOM 0 HG3 GLU A 58 4.108 19.044 0.485 1.00 0.00 H new ATOM 844 N PRO A 59 0.237 18.099 2.858 1.00 0.00 N ATOM 845 CA PRO A 59 0.086 17.852 4.291 1.00 0.00 C ATOM 846 C PRO A 59 0.184 16.353 4.610 1.00 0.00 C ATOM 847 O PRO A 59 0.734 15.962 5.640 1.00 0.00 O ATOM 848 CB PRO A 59 -1.267 18.453 4.673 1.00 0.00 C ATOM 849 CG PRO A 59 -2.081 18.333 3.391 1.00 0.00 C ATOM 850 CD PRO A 59 -1.057 18.475 2.271 1.00 0.00 C ATOM 0 HA PRO A 59 0.885 18.313 4.872 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.731 17.909 5.496 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -1.170 19.491 4.992 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -2.597 17.374 3.337 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -2.844 19.109 3.332 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -1.307 17.829 1.429 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -1.032 19.497 1.892 1.00 0.00 H new ATOM 858 N VAL A 60 -0.282 15.496 3.701 1.00 0.00 N ATOM 859 CA VAL A 60 -0.267 14.052 3.841 1.00 0.00 C ATOM 860 C VAL A 60 1.171 13.559 3.654 1.00 0.00 C ATOM 861 O VAL A 60 1.617 12.705 4.417 1.00 0.00 O ATOM 862 CB VAL A 60 -1.273 13.470 2.830 1.00 0.00 C ATOM 863 CG1 VAL A 60 -1.296 11.949 2.750 1.00 0.00 C ATOM 864 CG2 VAL A 60 -2.705 13.901 3.179 1.00 0.00 C ATOM 0 H VAL A 60 -0.693 15.805 2.820 1.00 0.00 H new ATOM 0 HA VAL A 60 -0.579 13.718 4.831 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.933 13.862 1.871 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.034 11.635 2.012 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.311 11.585 2.456 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.559 11.537 3.724 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -3.399 13.479 2.452 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.960 13.542 4.176 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.773 14.989 3.157 1.00 0.00 H new ATOM 874 N ARG A 61 1.934 14.135 2.712 1.00 0.00 N ATOM 875 CA ARG A 61 3.343 13.832 2.491 1.00 0.00 C ATOM 876 C ARG A 61 4.068 13.921 3.818 1.00 0.00 C ATOM 877 O ARG A 61 4.648 12.944 4.287 1.00 0.00 O ATOM 878 CB ARG A 61 4.002 14.770 1.455 1.00 0.00 C ATOM 879 CG ARG A 61 3.773 14.336 0.004 1.00 0.00 C ATOM 880 CD ARG A 61 4.624 15.126 -1.004 1.00 0.00 C ATOM 881 NE ARG A 61 3.922 16.303 -1.538 1.00 0.00 N ATOM 882 CZ ARG A 61 4.350 17.113 -2.520 1.00 0.00 C ATOM 883 NH1 ARG A 61 5.559 16.955 -3.062 1.00 0.00 N ATOM 884 NH2 ARG A 61 3.563 18.077 -2.978 1.00 0.00 N ATOM 0 H ARG A 61 1.572 14.841 2.071 1.00 0.00 H new ATOM 0 HA ARG A 61 3.414 12.825 2.079 1.00 0.00 H new ATOM 0 HB2 ARG A 61 3.611 15.779 1.590 1.00 0.00 H new ATOM 0 HB3 ARG A 61 5.074 14.815 1.647 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.000 13.274 -0.091 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.719 14.460 -0.244 1.00 0.00 H new ATOM 0 HD2 ARG A 61 5.547 15.446 -0.522 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.906 14.471 -1.828 1.00 0.00 H new ATOM 0 HE ARG A 61 3.019 16.527 -1.120 1.00 0.00 H new ATOM 0 HH11 ARG A 61 6.173 16.211 -2.731 1.00 0.00 H new ATOM 0 HH12 ARG A 61 5.869 17.579 -3.807 1.00 0.00 H new ATOM 0 HH21 ARG A 61 2.631 18.204 -2.584 1.00 0.00 H new ATOM 0 HH22 ARG A 61 3.890 18.691 -3.724 1.00 0.00 H new ATOM 898 N GLN A 62 4.025 15.097 4.434 1.00 0.00 N ATOM 899 CA GLN A 62 4.748 15.302 5.675 1.00 0.00 C ATOM 900 C GLN A 62 4.121 14.543 6.848 1.00 0.00 C ATOM 901 O GLN A 62 4.797 14.367 7.853 1.00 0.00 O ATOM 902 CB GLN A 62 4.952 16.790 5.950 1.00 0.00 C ATOM 903 CG GLN A 62 3.680 17.513 6.379 1.00 0.00 C ATOM 904 CD GLN A 62 3.901 19.010 6.252 1.00 0.00 C ATOM 905 OE1 GLN A 62 4.420 19.641 7.169 1.00 0.00 O ATOM 906 NE2 GLN A 62 3.595 19.568 5.093 1.00 0.00 N ATOM 0 H GLN A 62 3.505 15.908 4.098 1.00 0.00 H new ATOM 0 HA GLN A 62 5.741 14.869 5.559 1.00 0.00 H new ATOM 0 HB2 GLN A 62 5.706 16.907 6.728 1.00 0.00 H new ATOM 0 HB3 GLN A 62 5.345 17.266 5.052 1.00 0.00 H new ATOM 0 HG2 GLN A 62 2.841 17.201 5.757 1.00 0.00 H new ATOM 0 HG3 GLN A 62 3.428 17.255 7.407 1.00 0.00 H new ATOM 0 HE21 GLN A 62 3.165 19.010 4.356 1.00 0.00 H new ATOM 0 HE22 GLN A 62 3.789 20.557 4.936 1.00 0.00 H new ATOM 915 N LYS A 63 2.888 14.032 6.755 1.00 0.00 N ATOM 916 CA LYS A 63 2.407 13.050 7.698 1.00 0.00 C ATOM 917 C LYS A 63 3.215 11.767 7.573 1.00 0.00 C ATOM 918 O LYS A 63 3.929 11.459 8.507 1.00 0.00 O ATOM 919 CB LYS A 63 0.904 12.825 7.538 1.00 0.00 C ATOM 920 CG LYS A 63 0.215 12.921 8.891 1.00 0.00 C ATOM 921 CD LYS A 63 0.079 14.354 9.415 1.00 0.00 C ATOM 922 CE LYS A 63 -0.544 14.245 10.807 1.00 0.00 C ATOM 923 NZ LYS A 63 -0.441 15.487 11.597 1.00 0.00 N ATOM 0 H LYS A 63 2.216 14.290 6.033 1.00 0.00 H new ATOM 0 HA LYS A 63 2.551 13.425 8.711 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.488 13.566 6.856 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.720 11.846 7.096 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.777 12.476 8.815 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.775 12.330 9.616 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.051 14.845 9.462 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.549 14.952 8.754 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.595 13.974 10.706 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.057 13.436 11.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -0.882 15.344 12.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.561 15.736 11.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -0.929 16.258 11.097 1.00 0.00 H new ATOM 937 N ILE A 64 3.191 11.046 6.454 1.00 0.00 N ATOM 938 CA ILE A 64 3.991 9.869 6.134 1.00 0.00 C ATOM 939 C ILE A 64 5.472 10.109 6.489 1.00 0.00 C ATOM 940 O ILE A 64 6.108 9.196 7.018 1.00 0.00 O ATOM 941 CB ILE A 64 3.692 9.456 4.673 1.00 0.00 C ATOM 942 CG1 ILE A 64 2.312 8.770 4.470 1.00 0.00 C ATOM 943 CG2 ILE A 64 4.716 8.442 4.169 1.00 0.00 C ATOM 944 CD1 ILE A 64 1.142 9.692 4.179 1.00 0.00 C ATOM 0 H ILE A 64 2.562 11.290 5.689 1.00 0.00 H new ATOM 0 HA ILE A 64 3.720 9.008 6.746 1.00 0.00 H new ATOM 0 HB ILE A 64 3.719 10.400 4.129 1.00 0.00 H new ATOM 0 HG12 ILE A 64 2.400 8.059 3.649 1.00 0.00 H new ATOM 0 HG13 ILE A 64 2.080 8.195 5.366 1.00 0.00 H new ATOM 0 HG21 ILE A 64 4.482 8.169 3.140 1.00 0.00 H new ATOM 0 HG22 ILE A 64 5.713 8.881 4.210 1.00 0.00 H new ATOM 0 HG23 ILE A 64 4.685 7.551 4.796 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.235 9.101 4.057 1.00 0.00 H new ATOM 0 HD12 ILE A 64 1.012 10.388 5.008 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.338 10.250 3.263 1.00 0.00 H new ATOM 956 N ALA A 65 6.008 11.320 6.292 1.00 0.00 N ATOM 957 CA ALA A 65 7.384 11.665 6.651 1.00 0.00 C ATOM 958 C ALA A 65 7.676 11.388 8.131 1.00 0.00 C ATOM 959 O ALA A 65 8.800 11.038 8.492 1.00 0.00 O ATOM 960 CB ALA A 65 7.662 13.140 6.329 1.00 0.00 C ATOM 0 H ALA A 65 5.491 12.094 5.874 1.00 0.00 H new ATOM 0 HA ALA A 65 8.045 11.032 6.059 1.00 0.00 H new ATOM 0 HB1 ALA A 65 8.689 13.384 6.601 1.00 0.00 H new ATOM 0 HB2 ALA A 65 7.518 13.313 5.263 1.00 0.00 H new ATOM 0 HB3 ALA A 65 6.977 13.771 6.895 1.00 0.00 H new ATOM 966 N LEU A 66 6.689 11.626 8.990 1.00 0.00 N ATOM 967 CA LEU A 66 6.745 11.532 10.441 1.00 0.00 C ATOM 968 C LEU A 66 6.114 10.217 10.893 1.00 0.00 C ATOM 969 O LEU A 66 6.762 9.370 11.500 1.00 0.00 O ATOM 970 CB LEU A 66 6.028 12.755 11.054 1.00 0.00 C ATOM 971 CG LEU A 66 6.522 14.113 10.506 1.00 0.00 C ATOM 972 CD1 LEU A 66 5.561 15.247 10.869 1.00 0.00 C ATOM 973 CD2 LEU A 66 7.942 14.447 10.944 1.00 0.00 C ATOM 0 H LEU A 66 5.765 11.910 8.665 1.00 0.00 H new ATOM 0 HA LEU A 66 7.779 11.537 10.785 1.00 0.00 H new ATOM 0 HB2 LEU A 66 4.958 12.667 10.867 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.165 12.739 12.135 1.00 0.00 H new ATOM 0 HG LEU A 66 6.541 14.012 9.421 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.940 16.187 10.468 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.578 15.041 10.445 1.00 0.00 H new ATOM 0 HD13 LEU A 66 5.480 15.322 11.953 1.00 0.00 H new ATOM 0 HD21 LEU A 66 8.234 15.412 10.529 1.00 0.00 H new ATOM 0 HD22 LEU A 66 7.986 14.492 12.032 1.00 0.00 H new ATOM 0 HD23 LEU A 66 8.624 13.676 10.585 1.00 0.00 H new ATOM 985 N THR A 67 4.833 10.033 10.583 1.00 0.00 N ATOM 986 CA THR A 67 3.974 8.976 11.089 1.00 0.00 C ATOM 987 C THR A 67 4.351 7.614 10.516 1.00 0.00 C ATOM 988 O THR A 67 4.049 6.588 11.122 1.00 0.00 O ATOM 989 CB THR A 67 2.537 9.396 10.737 1.00 0.00 C ATOM 990 OG1 THR A 67 2.251 10.583 11.457 1.00 0.00 O ATOM 991 CG2 THR A 67 1.490 8.339 11.061 1.00 0.00 C ATOM 0 H THR A 67 4.344 10.653 9.937 1.00 0.00 H new ATOM 0 HA THR A 67 4.083 8.855 12.167 1.00 0.00 H new ATOM 0 HB THR A 67 2.486 9.544 9.658 1.00 0.00 H new ATOM 0 HG1 THR A 67 1.339 10.878 11.252 1.00 0.00 H new ATOM 0 HG21 THR A 67 0.502 8.708 10.785 1.00 0.00 H new ATOM 0 HG22 THR A 67 1.707 7.429 10.502 1.00 0.00 H new ATOM 0 HG23 THR A 67 1.510 8.122 12.129 1.00 0.00 H new ATOM 999 N HIS A 68 5.058 7.590 9.390 1.00 0.00 N ATOM 1000 CA HIS A 68 5.580 6.370 8.802 1.00 0.00 C ATOM 1001 C HIS A 68 7.094 6.500 8.677 1.00 0.00 C ATOM 1002 O HIS A 68 7.713 5.891 7.806 1.00 0.00 O ATOM 1003 CB HIS A 68 4.819 6.071 7.509 1.00 0.00 C ATOM 1004 CG HIS A 68 3.356 5.806 7.767 1.00 0.00 C ATOM 1005 ND1 HIS A 68 2.319 6.693 7.649 1.00 0.00 N flip ATOM 1006 CD2 HIS A 68 2.835 4.645 8.287 1.00 0.00 C flip ATOM 1007 CE1 HIS A 68 1.150 6.045 8.032 1.00 0.00 C flip ATOM 1008 NE2 HIS A 68 1.512 4.813 8.421 1.00 0.00 N flip ATOM 0 H HIS A 68 5.285 8.430 8.857 1.00 0.00 H new ATOM 0 HA HIS A 68 5.417 5.493 9.429 1.00 0.00 H new ATOM 0 HB2 HIS A 68 4.920 6.913 6.825 1.00 0.00 H new ATOM 0 HB3 HIS A 68 5.264 5.206 7.018 1.00 0.00 H new ATOM 0 HD2 HIS A 68 3.392 3.756 8.542 1.00 0.00 H new ATOM 0 HE1 HIS A 68 0.150 6.452 8.019 1.00 0.00 H new ATOM 0 HE2 HIS A 68 0.869 4.102 8.770 1.00 0.00 H new ATOM 1016 N LYS A 69 7.723 7.298 9.547 1.00 0.00 N ATOM 1017 CA LYS A 69 9.166 7.464 9.552 1.00 0.00 C ATOM 1018 C LYS A 69 9.887 6.141 9.729 1.00 0.00 C ATOM 1019 O LYS A 69 10.908 5.948 9.078 1.00 0.00 O ATOM 1020 CB LYS A 69 9.565 8.443 10.653 1.00 0.00 C ATOM 1021 CG LYS A 69 11.079 8.640 10.787 1.00 0.00 C ATOM 1022 CD LYS A 69 11.704 9.243 9.519 1.00 0.00 C ATOM 1023 CE LYS A 69 12.466 10.485 9.950 1.00 0.00 C ATOM 1024 NZ LYS A 69 12.834 11.352 8.819 1.00 0.00 N ATOM 0 H LYS A 69 7.240 7.842 10.262 1.00 0.00 H new ATOM 0 HA LYS A 69 9.464 7.865 8.583 1.00 0.00 H new ATOM 0 HB2 LYS A 69 9.099 9.408 10.455 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.169 8.087 11.604 1.00 0.00 H new ATOM 0 HG2 LYS A 69 11.284 9.292 11.636 1.00 0.00 H new ATOM 0 HG3 LYS A 69 11.550 7.681 11.001 1.00 0.00 H new ATOM 0 HD2 LYS A 69 12.372 8.527 9.040 1.00 0.00 H new ATOM 0 HD3 LYS A 69 10.933 9.496 8.791 1.00 0.00 H new ATOM 0 HE2 LYS A 69 11.857 11.053 10.654 1.00 0.00 H new ATOM 0 HE3 LYS A 69 13.370 10.185 10.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 13.351 12.182 9.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 13.438 10.823 8.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 11.973 11.664 8.326 1.00 0.00 H new ATOM 1038 N ASN A 70 9.396 5.219 10.555 1.00 0.00 N ATOM 1039 CA ASN A 70 10.036 3.936 10.731 1.00 0.00 C ATOM 1040 C ASN A 70 9.919 3.078 9.469 1.00 0.00 C ATOM 1041 O ASN A 70 10.712 2.160 9.270 1.00 0.00 O ATOM 1042 CB ASN A 70 9.390 3.231 11.924 1.00 0.00 C ATOM 1043 CG ASN A 70 10.414 2.410 12.664 1.00 0.00 C ATOM 1044 OD1 ASN A 70 10.751 2.699 13.806 1.00 0.00 O ATOM 1045 ND2 ASN A 70 10.984 1.425 12.010 1.00 0.00 N ATOM 0 H ASN A 70 8.551 5.347 11.112 1.00 0.00 H new ATOM 0 HA ASN A 70 11.099 4.087 10.918 1.00 0.00 H new ATOM 0 HB2 ASN A 70 8.950 3.968 12.596 1.00 0.00 H new ATOM 0 HB3 ASN A 70 8.579 2.589 11.580 1.00 0.00 H new ATOM 0 HD21 ASN A 70 11.725 0.881 12.452 1.00 0.00 H new ATOM 0 HD22 ASN A 70 10.686 1.204 11.060 1.00 0.00 H new ATOM 1052 N LYS A 71 8.917 3.346 8.627 1.00 0.00 N ATOM 1053 CA LYS A 71 8.740 2.698 7.334 1.00 0.00 C ATOM 1054 C LYS A 71 9.632 3.344 6.277 1.00 0.00 C ATOM 1055 O LYS A 71 10.073 2.665 5.346 1.00 0.00 O ATOM 1056 CB LYS A 71 7.276 2.782 6.877 1.00 0.00 C ATOM 1057 CG LYS A 71 6.184 2.317 7.861 1.00 0.00 C ATOM 1058 CD LYS A 71 5.988 0.797 7.937 1.00 0.00 C ATOM 1059 CE LYS A 71 5.333 0.261 6.654 1.00 0.00 C ATOM 1060 NZ LYS A 71 5.143 -1.199 6.714 1.00 0.00 N ATOM 0 H LYS A 71 8.194 4.035 8.834 1.00 0.00 H new ATOM 0 HA LYS A 71 9.021 1.651 7.450 1.00 0.00 H new ATOM 0 HB2 LYS A 71 7.068 3.819 6.612 1.00 0.00 H new ATOM 0 HB3 LYS A 71 7.176 2.194 5.965 1.00 0.00 H new ATOM 0 HG2 LYS A 71 6.431 2.687 8.856 1.00 0.00 H new ATOM 0 HG3 LYS A 71 5.238 2.777 7.575 1.00 0.00 H new ATOM 0 HD2 LYS A 71 6.951 0.310 8.089 1.00 0.00 H new ATOM 0 HD3 LYS A 71 5.367 0.549 8.798 1.00 0.00 H new ATOM 0 HE2 LYS A 71 4.370 0.749 6.505 1.00 0.00 H new ATOM 0 HE3 LYS A 71 5.954 0.513 5.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 4.699 -1.528 5.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 6.065 -1.665 6.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 4.530 -1.436 7.520 1.00 0.00 H new ATOM 1074 N ILE A 72 9.899 4.647 6.384 1.00 0.00 N ATOM 1075 CA ILE A 72 10.865 5.315 5.526 1.00 0.00 C ATOM 1076 C ILE A 72 12.231 4.676 5.770 1.00 0.00 C ATOM 1077 O ILE A 72 12.576 4.321 6.897 1.00 0.00 O ATOM 1078 CB ILE A 72 10.816 6.834 5.798 1.00 0.00 C ATOM 1079 CG1 ILE A 72 9.572 7.414 5.094 1.00 0.00 C ATOM 1080 CG2 ILE A 72 12.098 7.575 5.381 1.00 0.00 C ATOM 1081 CD1 ILE A 72 9.309 8.896 5.352 1.00 0.00 C ATOM 0 H ILE A 72 9.452 5.261 7.065 1.00 0.00 H new ATOM 0 HA ILE A 72 10.638 5.193 4.467 1.00 0.00 H new ATOM 0 HB ILE A 72 10.746 6.984 6.875 1.00 0.00 H new ATOM 0 HG12 ILE A 72 9.679 7.262 4.020 1.00 0.00 H new ATOM 0 HG13 ILE A 72 8.697 6.846 5.411 1.00 0.00 H new ATOM 0 HG21 ILE A 72 11.992 8.637 5.601 1.00 0.00 H new ATOM 0 HG22 ILE A 72 12.947 7.173 5.934 1.00 0.00 H new ATOM 0 HG23 ILE A 72 12.264 7.441 4.312 1.00 0.00 H new ATOM 0 HD11 ILE A 72 8.414 9.206 4.813 1.00 0.00 H new ATOM 0 HD12 ILE A 72 9.164 9.059 6.420 1.00 0.00 H new ATOM 0 HD13 ILE A 72 10.161 9.482 5.007 1.00 0.00 H new ATOM 1093 N ASN A 73 13.028 4.556 4.711 1.00 0.00 N ATOM 1094 CA ASN A 73 14.377 4.019 4.802 1.00 0.00 C ATOM 1095 C ASN A 73 15.269 4.886 5.699 1.00 0.00 C ATOM 1096 O ASN A 73 15.735 4.434 6.748 1.00 0.00 O ATOM 1097 CB ASN A 73 14.984 3.793 3.403 1.00 0.00 C ATOM 1098 CG ASN A 73 15.187 5.022 2.508 1.00 0.00 C ATOM 1099 OD1 ASN A 73 14.572 6.076 2.669 1.00 0.00 O ATOM 1100 ND2 ASN A 73 16.109 4.944 1.574 1.00 0.00 N ATOM 0 H ASN A 73 12.754 4.829 3.767 1.00 0.00 H new ATOM 0 HA ASN A 73 14.317 3.041 5.280 1.00 0.00 H new ATOM 0 HB2 ASN A 73 15.952 3.308 3.531 1.00 0.00 H new ATOM 0 HB3 ASN A 73 14.344 3.091 2.869 1.00 0.00 H new ATOM 0 HD21 ASN A 73 16.311 5.754 0.988 1.00 0.00 H new ATOM 0 HD22 ASN A 73 16.622 4.073 1.435 1.00 0.00 H new ATOM 1107 N LYS A 74 15.525 6.118 5.259 1.00 0.00 N ATOM 1108 CA LYS A 74 16.502 7.084 5.758 1.00 0.00 C ATOM 1109 C LYS A 74 16.458 8.317 4.860 1.00 0.00 C ATOM 1110 O LYS A 74 16.458 9.440 5.363 1.00 0.00 O ATOM 1111 CB LYS A 74 17.928 6.481 5.744 1.00 0.00 C ATOM 1112 CG LYS A 74 18.513 6.332 7.152 1.00 0.00 C ATOM 1113 CD LYS A 74 18.999 7.664 7.746 1.00 0.00 C ATOM 1114 CE LYS A 74 19.728 7.408 9.071 1.00 0.00 C ATOM 1115 NZ LYS A 74 21.193 7.257 8.910 1.00 0.00 N ATOM 0 H LYS A 74 15.004 6.500 4.470 1.00 0.00 H new ATOM 0 HA LYS A 74 16.257 7.349 6.786 1.00 0.00 H new ATOM 0 HB2 LYS A 74 17.902 5.505 5.259 1.00 0.00 H new ATOM 0 HB3 LYS A 74 18.582 7.116 5.147 1.00 0.00 H new ATOM 0 HG2 LYS A 74 17.757 5.902 7.809 1.00 0.00 H new ATOM 0 HG3 LYS A 74 19.346 5.629 7.121 1.00 0.00 H new ATOM 0 HD2 LYS A 74 19.667 8.164 7.044 1.00 0.00 H new ATOM 0 HD3 LYS A 74 18.152 8.330 7.909 1.00 0.00 H new ATOM 0 HE2 LYS A 74 19.527 8.233 9.754 1.00 0.00 H new ATOM 0 HE3 LYS A 74 19.325 6.507 9.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 21.629 7.086 9.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 21.392 6.453 8.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 21.588 8.126 8.497 1.00 0.00 H new ATOM 1129 N ALA A 75 16.405 8.129 3.538 1.00 0.00 N ATOM 1130 CA ALA A 75 16.400 9.217 2.564 1.00 0.00 C ATOM 1131 C ALA A 75 15.063 9.953 2.471 1.00 0.00 C ATOM 1132 O ALA A 75 15.005 11.020 1.867 1.00 0.00 O ATOM 1133 CB ALA A 75 16.726 8.640 1.188 1.00 0.00 C ATOM 0 H ALA A 75 16.364 7.203 3.112 1.00 0.00 H new ATOM 0 HA ALA A 75 17.143 9.942 2.897 1.00 0.00 H new ATOM 0 HB1 ALA A 75 16.726 9.441 0.448 1.00 0.00 H new ATOM 0 HB2 ALA A 75 17.709 8.170 1.214 1.00 0.00 H new ATOM 0 HB3 ALA A 75 15.976 7.897 0.918 1.00 0.00 H new ATOM 1139 N GLY A 76 13.986 9.381 3.011 1.00 0.00 N ATOM 1140 CA GLY A 76 12.638 9.817 2.682 1.00 0.00 C ATOM 1141 C GLY A 76 12.049 8.985 1.545 1.00 0.00 C ATOM 1142 O GLY A 76 10.976 9.331 1.050 1.00 0.00 O ATOM 0 H GLY A 76 14.027 8.612 3.680 1.00 0.00 H new ATOM 0 HA2 GLY A 76 12.002 9.735 3.563 1.00 0.00 H new ATOM 0 HA3 GLY A 76 12.653 10.869 2.396 1.00 0.00 H new ATOM 1146 N GLU A 77 12.703 7.896 1.117 1.00 0.00 N ATOM 1147 CA GLU A 77 12.010 6.890 0.336 1.00 0.00 C ATOM 1148 C GLU A 77 11.179 6.066 1.314 1.00 0.00 C ATOM 1149 O GLU A 77 11.694 5.509 2.286 1.00 0.00 O ATOM 1150 CB GLU A 77 12.958 6.047 -0.521 1.00 0.00 C ATOM 1151 CG GLU A 77 13.544 6.850 -1.697 1.00 0.00 C ATOM 1152 CD GLU A 77 13.420 6.153 -3.057 1.00 0.00 C ATOM 1153 OE1 GLU A 77 12.307 6.086 -3.615 1.00 0.00 O ATOM 1154 OE2 GLU A 77 14.447 5.665 -3.593 1.00 0.00 O ATOM 0 H GLU A 77 13.688 7.701 1.298 1.00 0.00 H new ATOM 0 HA GLU A 77 11.356 7.360 -0.398 1.00 0.00 H new ATOM 0 HB2 GLU A 77 13.770 5.671 0.101 1.00 0.00 H new ATOM 0 HB3 GLU A 77 12.423 5.179 -0.906 1.00 0.00 H new ATOM 0 HG2 GLU A 77 13.042 7.816 -1.749 1.00 0.00 H new ATOM 0 HG3 GLU A 77 14.597 7.049 -1.498 1.00 0.00 H new ATOM 1161 N LEU A 78 9.869 6.041 1.090 1.00 0.00 N ATOM 1162 CA LEU A 78 8.956 5.167 1.791 1.00 0.00 C ATOM 1163 C LEU A 78 9.070 3.849 1.062 1.00 0.00 C ATOM 1164 O LEU A 78 8.736 3.797 -0.122 1.00 0.00 O ATOM 1165 CB LEU A 78 7.515 5.712 1.732 1.00 0.00 C ATOM 1166 CG LEU A 78 6.600 4.917 2.679 1.00 0.00 C ATOM 1167 CD1 LEU A 78 6.818 5.371 4.118 1.00 0.00 C ATOM 1168 CD2 LEU A 78 5.115 5.093 2.371 1.00 0.00 C ATOM 0 H LEU A 78 9.412 6.641 0.403 1.00 0.00 H new ATOM 0 HA LEU A 78 9.196 5.077 2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 78 7.507 6.766 2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 78 7.137 5.647 0.712 1.00 0.00 H new ATOM 0 HG LEU A 78 6.865 3.869 2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 78 6.166 4.803 4.782 1.00 0.00 H new ATOM 0 HD12 LEU A 78 7.858 5.203 4.399 1.00 0.00 H new ATOM 0 HD13 LEU A 78 6.586 6.433 4.204 1.00 0.00 H new ATOM 0 HD21 LEU A 78 4.525 4.506 3.075 1.00 0.00 H new ATOM 0 HD22 LEU A 78 4.847 6.146 2.462 1.00 0.00 H new ATOM 0 HD23 LEU A 78 4.911 4.753 1.356 1.00 0.00 H new ATOM 1180 N VAL A 79 9.612 2.829 1.713 1.00 0.00 N ATOM 1181 CA VAL A 79 9.741 1.506 1.131 1.00 0.00 C ATOM 1182 C VAL A 79 9.110 0.516 2.087 1.00 0.00 C ATOM 1183 O VAL A 79 9.544 0.394 3.236 1.00 0.00 O ATOM 1184 CB VAL A 79 11.173 1.224 0.652 1.00 0.00 C ATOM 1185 CG1 VAL A 79 12.305 1.814 1.491 1.00 0.00 C ATOM 1186 CG2 VAL A 79 11.389 -0.268 0.341 1.00 0.00 C ATOM 0 H VAL A 79 9.975 2.899 2.664 1.00 0.00 H new ATOM 0 HA VAL A 79 9.188 1.410 0.197 1.00 0.00 H new ATOM 0 HB VAL A 79 11.245 1.788 -0.278 1.00 0.00 H new ATOM 0 HG11 VAL A 79 13.264 1.544 1.049 1.00 0.00 H new ATOM 0 HG12 VAL A 79 12.210 2.900 1.518 1.00 0.00 H new ATOM 0 HG13 VAL A 79 12.249 1.420 2.506 1.00 0.00 H new ATOM 0 HG21 VAL A 79 12.414 -0.425 0.005 1.00 0.00 H new ATOM 0 HG22 VAL A 79 11.207 -0.857 1.240 1.00 0.00 H new ATOM 0 HG23 VAL A 79 10.699 -0.580 -0.443 1.00 0.00 H new ATOM 1196 N LEU A 80 8.068 -0.165 1.624 1.00 0.00 N ATOM 1197 CA LEU A 80 7.409 -1.242 2.342 1.00 0.00 C ATOM 1198 C LEU A 80 7.327 -2.458 1.437 1.00 0.00 C ATOM 1199 O LEU A 80 7.537 -2.363 0.223 1.00 0.00 O ATOM 1200 CB LEU A 80 6.040 -0.804 2.906 1.00 0.00 C ATOM 1201 CG LEU A 80 4.813 -0.783 1.971 1.00 0.00 C ATOM 1202 CD1 LEU A 80 3.629 -0.084 2.649 1.00 0.00 C ATOM 1203 CD2 LEU A 80 5.025 -0.018 0.667 1.00 0.00 C ATOM 0 H LEU A 80 7.649 0.024 0.713 1.00 0.00 H new ATOM 0 HA LEU A 80 7.998 -1.513 3.219 1.00 0.00 H new ATOM 0 HB2 LEU A 80 5.804 -1.462 3.742 1.00 0.00 H new ATOM 0 HB3 LEU A 80 6.159 0.200 3.314 1.00 0.00 H new ATOM 0 HG LEU A 80 4.632 -1.836 1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 80 2.774 -0.080 1.973 1.00 0.00 H new ATOM 0 HD12 LEU A 80 3.367 -0.617 3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 80 3.904 0.942 2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 80 4.113 -0.055 0.071 1.00 0.00 H new ATOM 0 HD22 LEU A 80 5.271 1.020 0.890 1.00 0.00 H new ATOM 0 HD23 LEU A 80 5.842 -0.473 0.107 1.00 0.00 H new ATOM 1215 N THR A 81 7.010 -3.595 2.034 1.00 0.00 N ATOM 1216 CA THR A 81 6.817 -4.849 1.340 1.00 0.00 C ATOM 1217 C THR A 81 5.479 -5.419 1.816 1.00 0.00 C ATOM 1218 O THR A 81 4.969 -5.016 2.869 1.00 0.00 O ATOM 1219 CB THR A 81 8.054 -5.771 1.530 1.00 0.00 C ATOM 1220 OG1 THR A 81 8.013 -6.460 2.762 1.00 0.00 O ATOM 1221 CG2 THR A 81 9.397 -5.039 1.495 1.00 0.00 C ATOM 0 H THR A 81 6.877 -3.669 3.043 1.00 0.00 H new ATOM 0 HA THR A 81 6.752 -4.732 0.258 1.00 0.00 H new ATOM 0 HB THR A 81 7.992 -6.452 0.681 1.00 0.00 H new ATOM 0 HG1 THR A 81 8.806 -7.030 2.844 1.00 0.00 H new ATOM 0 HG21 THR A 81 10.206 -5.756 1.635 1.00 0.00 H new ATOM 0 HG22 THR A 81 9.515 -4.542 0.532 1.00 0.00 H new ATOM 0 HG23 THR A 81 9.428 -4.297 2.293 1.00 0.00 H new ATOM 1229 N SER A 82 4.900 -6.344 1.063 1.00 0.00 N ATOM 1230 CA SER A 82 3.717 -7.084 1.448 1.00 0.00 C ATOM 1231 C SER A 82 3.909 -8.519 0.924 1.00 0.00 C ATOM 1232 O SER A 82 4.480 -8.708 -0.156 1.00 0.00 O ATOM 1233 CB SER A 82 2.491 -6.305 0.928 1.00 0.00 C ATOM 1234 OG SER A 82 1.495 -7.175 0.451 1.00 0.00 O ATOM 0 H SER A 82 5.254 -6.604 0.142 1.00 0.00 H new ATOM 0 HA SER A 82 3.549 -7.180 2.521 1.00 0.00 H new ATOM 0 HB2 SER A 82 2.084 -5.688 1.729 1.00 0.00 H new ATOM 0 HB3 SER A 82 2.799 -5.630 0.130 1.00 0.00 H new ATOM 0 HG SER A 82 1.446 -7.112 -0.526 1.00 0.00 H new ATOM 1240 N GLU A 83 3.466 -9.531 1.677 1.00 0.00 N ATOM 1241 CA GLU A 83 3.552 -10.934 1.286 1.00 0.00 C ATOM 1242 C GLU A 83 2.441 -11.754 1.953 1.00 0.00 C ATOM 1243 O GLU A 83 2.503 -12.038 3.153 1.00 0.00 O ATOM 1244 CB GLU A 83 4.937 -11.511 1.648 1.00 0.00 C ATOM 1245 CG GLU A 83 5.803 -11.787 0.428 1.00 0.00 C ATOM 1246 CD GLU A 83 6.842 -12.868 0.728 1.00 0.00 C ATOM 1247 OE1 GLU A 83 7.822 -12.583 1.458 1.00 0.00 O ATOM 1248 OE2 GLU A 83 6.633 -14.007 0.255 1.00 0.00 O ATOM 0 H GLU A 83 3.031 -9.392 2.589 1.00 0.00 H new ATOM 0 HA GLU A 83 3.421 -10.995 0.206 1.00 0.00 H new ATOM 0 HB2 GLU A 83 5.456 -10.812 2.304 1.00 0.00 H new ATOM 0 HB3 GLU A 83 4.804 -12.436 2.209 1.00 0.00 H new ATOM 0 HG2 GLU A 83 5.175 -12.102 -0.405 1.00 0.00 H new ATOM 0 HG3 GLU A 83 6.305 -10.870 0.119 1.00 0.00 H new ATOM 1255 N SER A 84 1.462 -12.200 1.169 1.00 0.00 N ATOM 1256 CA SER A 84 0.475 -13.208 1.529 1.00 0.00 C ATOM 1257 C SER A 84 0.194 -14.132 0.343 1.00 0.00 C ATOM 1258 O SER A 84 0.381 -15.344 0.469 1.00 0.00 O ATOM 1259 CB SER A 84 -0.811 -12.549 2.042 1.00 0.00 C ATOM 1260 OG SER A 84 -0.597 -12.071 3.356 1.00 0.00 O ATOM 0 H SER A 84 1.332 -11.849 0.220 1.00 0.00 H new ATOM 0 HA SER A 84 0.880 -13.817 2.338 1.00 0.00 H new ATOM 0 HB2 SER A 84 -1.100 -11.728 1.386 1.00 0.00 H new ATOM 0 HB3 SER A 84 -1.631 -13.267 2.033 1.00 0.00 H new ATOM 0 HG SER A 84 0.366 -12.012 3.530 1.00 0.00 H new ATOM 1266 N SER A 85 -0.233 -13.623 -0.815 1.00 0.00 N ATOM 1267 CA SER A 85 -0.592 -14.488 -1.916 1.00 0.00 C ATOM 1268 C SER A 85 0.665 -14.898 -2.690 1.00 0.00 C ATOM 1269 O SER A 85 1.791 -14.532 -2.345 1.00 0.00 O ATOM 1270 CB SER A 85 -1.721 -13.829 -2.713 1.00 0.00 C ATOM 1271 OG SER A 85 -1.493 -12.452 -2.917 1.00 0.00 O ATOM 0 H SER A 85 -0.334 -12.626 -1.003 1.00 0.00 H new ATOM 0 HA SER A 85 -1.007 -15.440 -1.586 1.00 0.00 H new ATOM 0 HB2 SER A 85 -1.821 -14.326 -3.678 1.00 0.00 H new ATOM 0 HB3 SER A 85 -2.665 -13.965 -2.185 1.00 0.00 H new ATOM 0 HG SER A 85 -2.224 -11.937 -2.516 1.00 0.00 H new ATOM 1277 N ARG A 86 0.483 -15.680 -3.748 1.00 0.00 N ATOM 1278 CA ARG A 86 1.560 -16.303 -4.521 1.00 0.00 C ATOM 1279 C ARG A 86 1.780 -15.640 -5.884 1.00 0.00 C ATOM 1280 O ARG A 86 2.705 -16.008 -6.608 1.00 0.00 O ATOM 1281 CB ARG A 86 1.252 -17.805 -4.639 1.00 0.00 C ATOM 1282 CG ARG A 86 -0.214 -18.204 -4.926 1.00 0.00 C ATOM 1283 CD ARG A 86 -1.053 -18.473 -3.662 1.00 0.00 C ATOM 1284 NE ARG A 86 -2.120 -19.452 -3.929 1.00 0.00 N ATOM 1285 CZ ARG A 86 -2.904 -20.046 -3.022 1.00 0.00 C ATOM 1286 NH1 ARG A 86 -2.933 -19.611 -1.775 1.00 0.00 N ATOM 1287 NH2 ARG A 86 -3.675 -21.073 -3.364 1.00 0.00 N ATOM 0 H ARG A 86 -0.445 -15.907 -4.105 1.00 0.00 H new ATOM 0 HA ARG A 86 2.505 -16.162 -3.997 1.00 0.00 H new ATOM 0 HB2 ARG A 86 1.876 -18.217 -5.432 1.00 0.00 H new ATOM 0 HB3 ARG A 86 1.558 -18.287 -3.710 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -0.689 -17.410 -5.502 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -0.220 -19.098 -5.550 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -0.407 -18.843 -2.866 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -1.492 -17.540 -3.308 1.00 0.00 H new ATOM 0 HE ARG A 86 -2.278 -19.703 -4.905 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -2.355 -18.817 -1.498 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -3.533 -20.069 -1.089 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -3.672 -21.415 -4.325 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -4.269 -21.519 -2.665 1.00 0.00 H new ATOM 1301 N TYR A 87 0.944 -14.668 -6.241 1.00 0.00 N ATOM 1302 CA TYR A 87 1.062 -13.843 -7.439 1.00 0.00 C ATOM 1303 C TYR A 87 2.074 -12.700 -7.242 1.00 0.00 C ATOM 1304 O TYR A 87 2.555 -12.505 -6.129 1.00 0.00 O ATOM 1305 CB TYR A 87 -0.318 -13.244 -7.675 1.00 0.00 C ATOM 1306 CG TYR A 87 -1.439 -14.269 -7.740 1.00 0.00 C ATOM 1307 CD1 TYR A 87 -1.635 -15.046 -8.898 1.00 0.00 C ATOM 1308 CD2 TYR A 87 -2.268 -14.461 -6.619 1.00 0.00 C ATOM 1309 CE1 TYR A 87 -2.682 -15.982 -8.949 1.00 0.00 C ATOM 1310 CE2 TYR A 87 -3.302 -15.407 -6.654 1.00 0.00 C ATOM 1311 CZ TYR A 87 -3.527 -16.157 -7.828 1.00 0.00 C ATOM 1312 OH TYR A 87 -4.567 -17.032 -7.874 1.00 0.00 O ATOM 0 H TYR A 87 0.130 -14.424 -5.677 1.00 0.00 H new ATOM 0 HA TYR A 87 1.410 -14.446 -8.278 1.00 0.00 H new ATOM 0 HB2 TYR A 87 -0.535 -12.535 -6.877 1.00 0.00 H new ATOM 0 HB3 TYR A 87 -0.302 -12.680 -8.607 1.00 0.00 H new ATOM 0 HD1 TYR A 87 -0.980 -14.922 -9.748 1.00 0.00 H new ATOM 0 HD2 TYR A 87 -2.107 -13.876 -5.726 1.00 0.00 H new ATOM 0 HE1 TYR A 87 -2.841 -16.567 -9.843 1.00 0.00 H new ATOM 0 HE2 TYR A 87 -3.925 -15.561 -5.785 1.00 0.00 H new ATOM 0 HH TYR A 87 -5.039 -17.024 -7.015 1.00 0.00 H new ATOM 1322 N GLN A 88 2.311 -11.874 -8.266 1.00 0.00 N ATOM 1323 CA GLN A 88 3.044 -10.612 -8.155 1.00 0.00 C ATOM 1324 C GLN A 88 2.073 -9.463 -7.864 1.00 0.00 C ATOM 1325 O GLN A 88 2.045 -8.972 -6.737 1.00 0.00 O ATOM 1326 CB GLN A 88 3.846 -10.334 -9.444 1.00 0.00 C ATOM 1327 CG GLN A 88 5.031 -11.287 -9.680 1.00 0.00 C ATOM 1328 CD GLN A 88 5.077 -11.808 -11.120 1.00 0.00 C ATOM 1329 OE1 GLN A 88 5.033 -11.041 -12.083 1.00 0.00 O ATOM 1330 NE2 GLN A 88 5.078 -13.115 -11.306 1.00 0.00 N ATOM 0 H GLN A 88 1.991 -12.070 -9.215 1.00 0.00 H new ATOM 0 HA GLN A 88 3.749 -10.690 -7.328 1.00 0.00 H new ATOM 0 HB2 GLN A 88 3.171 -10.397 -10.297 1.00 0.00 H new ATOM 0 HB3 GLN A 88 4.221 -9.311 -9.409 1.00 0.00 H new ATOM 0 HG2 GLN A 88 5.963 -10.769 -9.453 1.00 0.00 H new ATOM 0 HG3 GLN A 88 4.960 -12.130 -8.993 1.00 0.00 H new ATOM 0 HE21 GLN A 88 5.115 -13.744 -10.504 1.00 0.00 H new ATOM 0 HE22 GLN A 88 5.042 -13.496 -12.252 1.00 0.00 H new ATOM 1339 N PHE A 89 1.276 -9.016 -8.854 1.00 0.00 N ATOM 1340 CA PHE A 89 0.395 -7.844 -8.711 1.00 0.00 C ATOM 1341 C PHE A 89 -0.548 -7.983 -7.505 1.00 0.00 C ATOM 1342 O PHE A 89 -0.943 -6.970 -6.956 1.00 0.00 O ATOM 1343 CB PHE A 89 -0.366 -7.501 -10.009 1.00 0.00 C ATOM 1344 CG PHE A 89 -1.321 -6.323 -9.868 1.00 0.00 C ATOM 1345 CD1 PHE A 89 -0.807 -5.024 -9.679 1.00 0.00 C ATOM 1346 CD2 PHE A 89 -2.715 -6.521 -9.861 1.00 0.00 C ATOM 1347 CE1 PHE A 89 -1.676 -3.949 -9.414 1.00 0.00 C ATOM 1348 CE2 PHE A 89 -3.580 -5.446 -9.592 1.00 0.00 C ATOM 1349 CZ PHE A 89 -3.061 -4.163 -9.350 1.00 0.00 C ATOM 0 H PHE A 89 1.226 -9.457 -9.772 1.00 0.00 H new ATOM 0 HA PHE A 89 1.047 -6.993 -8.514 1.00 0.00 H new ATOM 0 HB2 PHE A 89 0.356 -7.279 -10.795 1.00 0.00 H new ATOM 0 HB3 PHE A 89 -0.929 -8.377 -10.331 1.00 0.00 H new ATOM 0 HD1 PHE A 89 0.258 -4.853 -9.738 1.00 0.00 H new ATOM 0 HD2 PHE A 89 -3.121 -7.501 -10.063 1.00 0.00 H new ATOM 0 HE1 PHE A 89 -1.276 -2.958 -9.260 1.00 0.00 H new ATOM 0 HE2 PHE A 89 -4.648 -5.607 -9.571 1.00 0.00 H new ATOM 0 HZ PHE A 89 -3.726 -3.345 -9.116 1.00 0.00 H new ATOM 1359 N ARG A 90 -0.892 -9.187 -7.028 1.00 0.00 N ATOM 1360 CA ARG A 90 -1.752 -9.346 -5.849 1.00 0.00 C ATOM 1361 C ARG A 90 -1.086 -8.811 -4.572 1.00 0.00 C ATOM 1362 O ARG A 90 -1.588 -7.851 -3.995 1.00 0.00 O ATOM 1363 CB ARG A 90 -2.176 -10.812 -5.699 1.00 0.00 C ATOM 1364 CG ARG A 90 -3.439 -10.965 -4.846 1.00 0.00 C ATOM 1365 CD ARG A 90 -4.677 -10.678 -5.698 1.00 0.00 C ATOM 1366 NE ARG A 90 -5.584 -9.721 -5.050 1.00 0.00 N ATOM 1367 CZ ARG A 90 -6.314 -9.938 -3.953 1.00 0.00 C ATOM 1368 NH1 ARG A 90 -6.663 -11.168 -3.593 1.00 0.00 N ATOM 1369 NH2 ARG A 90 -6.677 -8.899 -3.214 1.00 0.00 N ATOM 0 H ARG A 90 -0.586 -10.067 -7.443 1.00 0.00 H new ATOM 0 HA ARG A 90 -2.648 -8.744 -6.001 1.00 0.00 H new ATOM 0 HB2 ARG A 90 -2.352 -11.240 -6.686 1.00 0.00 H new ATOM 0 HB3 ARG A 90 -1.363 -11.379 -5.246 1.00 0.00 H new ATOM 0 HG2 ARG A 90 -3.493 -11.974 -4.438 1.00 0.00 H new ATOM 0 HG3 ARG A 90 -3.402 -10.280 -3.999 1.00 0.00 H new ATOM 0 HD2 ARG A 90 -4.367 -10.285 -6.666 1.00 0.00 H new ATOM 0 HD3 ARG A 90 -5.210 -11.610 -5.888 1.00 0.00 H new ATOM 0 HE ARG A 90 -5.664 -8.800 -5.481 1.00 0.00 H new ATOM 0 HH11 ARG A 90 -6.373 -11.966 -4.158 1.00 0.00 H new ATOM 0 HH12 ARG A 90 -7.221 -11.314 -2.752 1.00 0.00 H new ATOM 0 HH21 ARG A 90 -6.399 -7.957 -3.487 1.00 0.00 H new ATOM 0 HH22 ARG A 90 -7.235 -9.042 -2.372 1.00 0.00 H new ATOM 1383 N ASN A 91 0.053 -9.383 -4.157 1.00 0.00 N ATOM 1384 CA ASN A 91 0.799 -8.906 -2.983 1.00 0.00 C ATOM 1385 C ASN A 91 1.127 -7.433 -3.134 1.00 0.00 C ATOM 1386 O ASN A 91 1.078 -6.665 -2.173 1.00 0.00 O ATOM 1387 CB ASN A 91 2.147 -9.632 -2.828 1.00 0.00 C ATOM 1388 CG ASN A 91 2.016 -10.994 -2.202 1.00 0.00 C ATOM 1389 OD1 ASN A 91 1.115 -11.244 -1.420 1.00 0.00 O ATOM 1390 ND2 ASN A 91 2.825 -11.956 -2.602 1.00 0.00 N ATOM 0 H ASN A 91 0.481 -10.184 -4.622 1.00 0.00 H new ATOM 0 HA ASN A 91 0.164 -9.096 -2.118 1.00 0.00 H new ATOM 0 HB2 ASN A 91 2.613 -9.733 -3.808 1.00 0.00 H new ATOM 0 HB3 ASN A 91 2.814 -9.021 -2.219 1.00 0.00 H new ATOM 0 HD21 ASN A 91 2.696 -12.907 -2.257 1.00 0.00 H new ATOM 0 HD22 ASN A 91 3.579 -11.749 -3.256 1.00 0.00 H new ATOM 1397 N LEU A 92 1.528 -7.073 -4.349 1.00 0.00 N ATOM 1398 CA LEU A 92 1.916 -5.733 -4.704 1.00 0.00 C ATOM 1399 C LEU A 92 0.712 -4.783 -4.562 1.00 0.00 C ATOM 1400 O LEU A 92 0.873 -3.678 -4.054 1.00 0.00 O ATOM 1401 CB LEU A 92 2.523 -5.814 -6.103 1.00 0.00 C ATOM 1402 CG LEU A 92 3.128 -4.522 -6.655 1.00 0.00 C ATOM 1403 CD1 LEU A 92 2.059 -3.637 -7.281 1.00 0.00 C ATOM 1404 CD2 LEU A 92 3.986 -3.764 -5.638 1.00 0.00 C ATOM 0 H LEU A 92 1.590 -7.730 -5.127 1.00 0.00 H new ATOM 0 HA LEU A 92 2.669 -5.310 -4.039 1.00 0.00 H new ATOM 0 HB2 LEU A 92 3.299 -6.579 -6.095 1.00 0.00 H new ATOM 0 HB3 LEU A 92 1.749 -6.151 -6.793 1.00 0.00 H new ATOM 0 HG LEU A 92 3.819 -4.820 -7.444 1.00 0.00 H new ATOM 0 HD11 LEU A 92 2.519 -2.726 -7.664 1.00 0.00 H new ATOM 0 HD12 LEU A 92 1.577 -4.172 -8.099 1.00 0.00 H new ATOM 0 HD13 LEU A 92 1.314 -3.378 -6.528 1.00 0.00 H new ATOM 0 HD21 LEU A 92 4.382 -2.859 -6.099 1.00 0.00 H new ATOM 0 HD22 LEU A 92 3.376 -3.495 -4.776 1.00 0.00 H new ATOM 0 HD23 LEU A 92 4.812 -4.398 -5.315 1.00 0.00 H new ATOM 1416 N ALA A 93 -0.501 -5.209 -4.923 1.00 0.00 N ATOM 1417 CA ALA A 93 -1.724 -4.436 -4.775 1.00 0.00 C ATOM 1418 C ALA A 93 -2.045 -4.183 -3.303 1.00 0.00 C ATOM 1419 O ALA A 93 -2.556 -3.110 -2.994 1.00 0.00 O ATOM 1420 CB ALA A 93 -2.907 -5.102 -5.485 1.00 0.00 C ATOM 0 H ALA A 93 -0.657 -6.128 -5.337 1.00 0.00 H new ATOM 0 HA ALA A 93 -1.554 -3.472 -5.255 1.00 0.00 H new ATOM 0 HB1 ALA A 93 -3.801 -4.494 -5.351 1.00 0.00 H new ATOM 0 HB2 ALA A 93 -2.688 -5.195 -6.549 1.00 0.00 H new ATOM 0 HB3 ALA A 93 -3.075 -6.092 -5.061 1.00 0.00 H new ATOM 1426 N GLU A 94 -1.736 -5.101 -2.380 1.00 0.00 N ATOM 1427 CA GLU A 94 -1.848 -4.820 -0.962 1.00 0.00 C ATOM 1428 C GLU A 94 -0.843 -3.742 -0.532 1.00 0.00 C ATOM 1429 O GLU A 94 -1.185 -2.893 0.286 1.00 0.00 O ATOM 1430 CB GLU A 94 -1.673 -6.095 -0.140 1.00 0.00 C ATOM 1431 CG GLU A 94 -2.072 -5.839 1.315 1.00 0.00 C ATOM 1432 CD GLU A 94 -1.974 -7.084 2.199 1.00 0.00 C ATOM 1433 OE1 GLU A 94 -2.796 -8.009 2.036 1.00 0.00 O ATOM 1434 OE2 GLU A 94 -1.113 -7.140 3.112 1.00 0.00 O ATOM 0 H GLU A 94 -1.408 -6.041 -2.599 1.00 0.00 H new ATOM 0 HA GLU A 94 -2.850 -4.434 -0.773 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -2.285 -6.894 -0.558 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -0.637 -6.429 -0.188 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -1.433 -5.058 1.727 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -3.094 -5.462 1.343 1.00 0.00 H new ATOM 1441 N CYS A 95 0.373 -3.715 -1.094 1.00 0.00 N ATOM 1442 CA CYS A 95 1.293 -2.596 -0.889 1.00 0.00 C ATOM 1443 C CYS A 95 0.591 -1.275 -1.239 1.00 0.00 C ATOM 1444 O CYS A 95 0.631 -0.339 -0.438 1.00 0.00 O ATOM 1445 CB CYS A 95 2.599 -2.797 -1.674 1.00 0.00 C ATOM 1446 SG CYS A 95 3.960 -3.285 -0.586 1.00 0.00 S ATOM 0 H CYS A 95 0.739 -4.455 -1.693 1.00 0.00 H new ATOM 0 HA CYS A 95 1.576 -2.553 0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 95 2.451 -3.560 -2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 95 2.859 -1.874 -2.192 1.00 0.00 H new ATOM 0 HG CYS A 95 5.041 -3.446 -1.289 1.00 0.00 H new ATOM 1452 N LEU A 96 -0.095 -1.221 -2.385 1.00 0.00 N ATOM 1453 CA LEU A 96 -0.805 -0.027 -2.847 1.00 0.00 C ATOM 1454 C LEU A 96 -1.996 0.291 -1.936 1.00 0.00 C ATOM 1455 O LEU A 96 -2.254 1.452 -1.627 1.00 0.00 O ATOM 1456 CB LEU A 96 -1.286 -0.177 -4.303 1.00 0.00 C ATOM 1457 CG LEU A 96 -0.274 -0.776 -5.306 1.00 0.00 C ATOM 1458 CD1 LEU A 96 -0.838 -0.675 -6.729 1.00 0.00 C ATOM 1459 CD2 LEU A 96 1.173 -0.247 -5.207 1.00 0.00 C ATOM 0 H LEU A 96 -0.173 -2.013 -3.023 1.00 0.00 H new ATOM 0 HA LEU A 96 -0.096 0.800 -2.806 1.00 0.00 H new ATOM 0 HB2 LEU A 96 -2.179 -0.803 -4.305 1.00 0.00 H new ATOM 0 HB3 LEU A 96 -1.585 0.806 -4.666 1.00 0.00 H new ATOM 0 HG LEU A 96 -0.162 -1.823 -5.024 1.00 0.00 H new ATOM 0 HD11 LEU A 96 -0.123 -1.098 -7.435 1.00 0.00 H new ATOM 0 HD12 LEU A 96 -1.776 -1.227 -6.789 1.00 0.00 H new ATOM 0 HD13 LEU A 96 -1.016 0.372 -6.976 1.00 0.00 H new ATOM 0 HD21 LEU A 96 1.792 -0.738 -5.958 1.00 0.00 H new ATOM 0 HD22 LEU A 96 1.179 0.829 -5.378 1.00 0.00 H new ATOM 0 HD23 LEU A 96 1.571 -0.459 -4.214 1.00 0.00 H new ATOM 1471 N GLN A 97 -2.717 -0.734 -1.484 1.00 0.00 N ATOM 1472 CA GLN A 97 -3.790 -0.615 -0.509 1.00 0.00 C ATOM 1473 C GLN A 97 -3.276 0.017 0.784 1.00 0.00 C ATOM 1474 O GLN A 97 -3.981 0.871 1.322 1.00 0.00 O ATOM 1475 CB GLN A 97 -4.384 -2.011 -0.239 1.00 0.00 C ATOM 1476 CG GLN A 97 -5.397 -2.086 0.908 1.00 0.00 C ATOM 1477 CD GLN A 97 -6.681 -1.355 0.563 1.00 0.00 C ATOM 1478 OE1 GLN A 97 -7.589 -1.958 0.000 1.00 0.00 O ATOM 1479 NE2 GLN A 97 -6.763 -0.073 0.873 1.00 0.00 N ATOM 0 H GLN A 97 -2.564 -1.693 -1.796 1.00 0.00 H new ATOM 0 HA GLN A 97 -4.569 0.035 -0.906 1.00 0.00 H new ATOM 0 HB2 GLN A 97 -4.867 -2.364 -1.150 1.00 0.00 H new ATOM 0 HB3 GLN A 97 -3.567 -2.699 -0.024 1.00 0.00 H new ATOM 0 HG2 GLN A 97 -5.620 -3.129 1.131 1.00 0.00 H new ATOM 0 HG3 GLN A 97 -4.961 -1.654 1.809 1.00 0.00 H new ATOM 0 HE21 GLN A 97 -5.984 0.389 1.341 1.00 0.00 H new ATOM 0 HE22 GLN A 97 -7.606 0.454 0.644 1.00 0.00 H new ATOM 1488 N LYS A 98 -2.103 -0.388 1.301 1.00 0.00 N ATOM 1489 CA LYS A 98 -1.606 0.219 2.535 1.00 0.00 C ATOM 1490 C LYS A 98 -1.336 1.668 2.222 1.00 0.00 C ATOM 1491 O LYS A 98 -1.903 2.505 2.897 1.00 0.00 O ATOM 1492 CB LYS A 98 -0.380 -0.442 3.192 1.00 0.00 C ATOM 1493 CG LYS A 98 -0.467 -1.971 3.344 1.00 0.00 C ATOM 1494 CD LYS A 98 0.849 -2.647 2.954 1.00 0.00 C ATOM 1495 CE LYS A 98 1.278 -3.746 3.907 1.00 0.00 C ATOM 1496 NZ LYS A 98 1.453 -3.344 5.321 1.00 0.00 N ATOM 0 H LYS A 98 -1.504 -1.108 0.897 1.00 0.00 H new ATOM 0 HA LYS A 98 -2.376 0.077 3.293 1.00 0.00 H new ATOM 0 HB2 LYS A 98 0.504 -0.201 2.601 1.00 0.00 H new ATOM 0 HB3 LYS A 98 -0.234 -0.002 4.178 1.00 0.00 H new ATOM 0 HG2 LYS A 98 -0.715 -2.222 4.375 1.00 0.00 H new ATOM 0 HG3 LYS A 98 -1.274 -2.355 2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 98 0.749 -3.066 1.953 1.00 0.00 H new ATOM 0 HD3 LYS A 98 1.634 -1.893 2.907 1.00 0.00 H new ATOM 0 HE2 LYS A 98 0.538 -4.545 3.866 1.00 0.00 H new ATOM 0 HE3 LYS A 98 2.219 -4.164 3.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 2.053 -4.040 5.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 1.905 -2.408 5.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 0.524 -3.301 5.787 1.00 0.00 H new ATOM 1510 N ILE A 99 -0.552 1.979 1.181 1.00 0.00 N ATOM 1511 CA ILE A 99 -0.256 3.340 0.750 1.00 0.00 C ATOM 1512 C ILE A 99 -1.502 4.237 0.798 1.00 0.00 C ATOM 1513 O ILE A 99 -1.399 5.348 1.312 1.00 0.00 O ATOM 1514 CB ILE A 99 0.435 3.274 -0.633 1.00 0.00 C ATOM 1515 CG1 ILE A 99 1.860 2.707 -0.434 1.00 0.00 C ATOM 1516 CG2 ILE A 99 0.486 4.624 -1.363 1.00 0.00 C ATOM 1517 CD1 ILE A 99 2.471 2.137 -1.717 1.00 0.00 C ATOM 0 H ILE A 99 -0.098 1.270 0.605 1.00 0.00 H new ATOM 0 HA ILE A 99 0.437 3.819 1.442 1.00 0.00 H new ATOM 0 HB ILE A 99 -0.160 2.624 -1.274 1.00 0.00 H new ATOM 0 HG12 ILE A 99 2.507 3.496 -0.051 1.00 0.00 H new ATOM 0 HG13 ILE A 99 1.829 1.924 0.324 1.00 0.00 H new ATOM 0 HG21 ILE A 99 0.984 4.499 -2.324 1.00 0.00 H new ATOM 0 HG22 ILE A 99 -0.528 4.989 -1.525 1.00 0.00 H new ATOM 0 HG23 ILE A 99 1.038 5.344 -0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 99 3.470 1.756 -1.506 1.00 0.00 H new ATOM 0 HD12 ILE A 99 1.845 1.326 -2.089 1.00 0.00 H new ATOM 0 HD13 ILE A 99 2.533 2.922 -2.470 1.00 0.00 H new ATOM 1529 N ARG A 100 -2.660 3.769 0.319 1.00 0.00 N ATOM 1530 CA ARG A 100 -3.917 4.518 0.327 1.00 0.00 C ATOM 1531 C ARG A 100 -4.438 4.704 1.741 1.00 0.00 C ATOM 1532 O ARG A 100 -4.815 5.817 2.090 1.00 0.00 O ATOM 1533 CB ARG A 100 -4.965 3.774 -0.505 1.00 0.00 C ATOM 1534 CG ARG A 100 -4.604 3.789 -1.993 1.00 0.00 C ATOM 1535 CD ARG A 100 -5.317 2.681 -2.768 1.00 0.00 C ATOM 1536 NE ARG A 100 -6.769 2.758 -2.587 1.00 0.00 N ATOM 1537 CZ ARG A 100 -7.690 1.843 -2.887 1.00 0.00 C ATOM 1538 NH1 ARG A 100 -7.337 0.716 -3.500 1.00 0.00 N ATOM 1539 NH2 ARG A 100 -8.961 2.075 -2.583 1.00 0.00 N ATOM 0 H ARG A 100 -2.749 2.840 -0.093 1.00 0.00 H new ATOM 0 HA ARG A 100 -3.728 5.502 -0.103 1.00 0.00 H new ATOM 0 HB2 ARG A 100 -5.044 2.744 -0.158 1.00 0.00 H new ATOM 0 HB3 ARG A 100 -5.942 4.235 -0.361 1.00 0.00 H new ATOM 0 HG2 ARG A 100 -4.867 4.757 -2.420 1.00 0.00 H new ATOM 0 HG3 ARG A 100 -3.526 3.674 -2.105 1.00 0.00 H new ATOM 0 HD2 ARG A 100 -5.075 2.761 -3.828 1.00 0.00 H new ATOM 0 HD3 ARG A 100 -4.957 1.709 -2.432 1.00 0.00 H new ATOM 0 HE ARG A 100 -7.120 3.624 -2.178 1.00 0.00 H new ATOM 0 HH11 ARG A 100 -6.360 0.551 -3.741 1.00 0.00 H new ATOM 0 HH12 ARG A 100 -8.044 0.017 -3.729 1.00 0.00 H new ATOM 0 HH21 ARG A 100 -9.225 2.947 -2.124 1.00 0.00 H new ATOM 0 HH22 ARG A 100 -9.674 1.381 -2.808 1.00 0.00 H new ATOM 1553 N ASP A 101 -4.419 3.651 2.555 1.00 0.00 N ATOM 1554 CA ASP A 101 -4.856 3.697 3.946 1.00 0.00 C ATOM 1555 C ASP A 101 -4.023 4.705 4.728 1.00 0.00 C ATOM 1556 O ASP A 101 -4.549 5.490 5.513 1.00 0.00 O ATOM 1557 CB ASP A 101 -4.678 2.330 4.625 1.00 0.00 C ATOM 1558 CG ASP A 101 -5.717 2.001 5.685 1.00 0.00 C ATOM 1559 OD1 ASP A 101 -6.767 2.671 5.772 1.00 0.00 O ATOM 1560 OD2 ASP A 101 -5.505 1.024 6.438 1.00 0.00 O ATOM 0 H ASP A 101 -4.095 2.729 2.262 1.00 0.00 H new ATOM 0 HA ASP A 101 -5.908 3.981 3.944 1.00 0.00 H new ATOM 0 HB2 ASP A 101 -4.703 1.554 3.859 1.00 0.00 H new ATOM 0 HB3 ASP A 101 -3.689 2.294 5.083 1.00 0.00 H new ATOM 1565 N MET A 102 -2.711 4.664 4.488 1.00 0.00 N ATOM 1566 CA MET A 102 -1.669 5.475 5.099 1.00 0.00 C ATOM 1567 C MET A 102 -1.845 6.943 4.689 1.00 0.00 C ATOM 1568 O MET A 102 -1.408 7.836 5.405 1.00 0.00 O ATOM 1569 CB MET A 102 -0.284 4.956 4.641 1.00 0.00 C ATOM 1570 CG MET A 102 -0.042 3.436 4.832 1.00 0.00 C ATOM 1571 SD MET A 102 1.292 2.905 5.919 1.00 0.00 S ATOM 1572 CE MET A 102 2.672 3.344 4.854 1.00 0.00 C ATOM 0 H MET A 102 -2.325 4.010 3.807 1.00 0.00 H new ATOM 0 HA MET A 102 -1.739 5.404 6.184 1.00 0.00 H new ATOM 0 HB2 MET A 102 -0.157 5.196 3.585 1.00 0.00 H new ATOM 0 HB3 MET A 102 0.487 5.500 5.187 1.00 0.00 H new ATOM 0 HG2 MET A 102 -0.968 2.998 5.206 1.00 0.00 H new ATOM 0 HG3 MET A 102 0.141 3.004 3.848 1.00 0.00 H new ATOM 0 HE1 MET A 102 3.609 3.092 5.350 1.00 0.00 H new ATOM 0 HE2 MET A 102 2.598 2.793 3.917 1.00 0.00 H new ATOM 0 HE3 MET A 102 2.647 4.414 4.649 1.00 0.00 H new ATOM 1582 N ILE A 103 -2.474 7.203 3.538 1.00 0.00 N ATOM 1583 CA ILE A 103 -2.800 8.525 3.017 1.00 0.00 C ATOM 1584 C ILE A 103 -4.131 8.985 3.603 1.00 0.00 C ATOM 1585 O ILE A 103 -4.231 10.135 4.020 1.00 0.00 O ATOM 1586 CB ILE A 103 -2.759 8.459 1.471 1.00 0.00 C ATOM 1587 CG1 ILE A 103 -1.273 8.576 1.075 1.00 0.00 C ATOM 1588 CG2 ILE A 103 -3.630 9.489 0.727 1.00 0.00 C ATOM 1589 CD1 ILE A 103 -0.984 8.069 -0.331 1.00 0.00 C ATOM 0 H ILE A 103 -2.783 6.456 2.917 1.00 0.00 H new ATOM 0 HA ILE A 103 -2.074 9.281 3.317 1.00 0.00 H new ATOM 0 HB ILE A 103 -3.205 7.514 1.160 1.00 0.00 H new ATOM 0 HG12 ILE A 103 -0.965 9.619 1.148 1.00 0.00 H new ATOM 0 HG13 ILE A 103 -0.669 8.015 1.788 1.00 0.00 H new ATOM 0 HG21 ILE A 103 -3.522 9.348 -0.348 1.00 0.00 H new ATOM 0 HG22 ILE A 103 -4.674 9.353 1.007 1.00 0.00 H new ATOM 0 HG23 ILE A 103 -3.311 10.496 0.995 1.00 0.00 H new ATOM 0 HD11 ILE A 103 0.079 8.180 -0.546 1.00 0.00 H new ATOM 0 HD12 ILE A 103 -1.261 7.017 -0.403 1.00 0.00 H new ATOM 0 HD13 ILE A 103 -1.562 8.647 -1.052 1.00 0.00 H new ATOM 1601 N ALA A 104 -5.128 8.101 3.677 1.00 0.00 N ATOM 1602 CA ALA A 104 -6.415 8.371 4.294 1.00 0.00 C ATOM 1603 C ALA A 104 -6.196 8.816 5.740 1.00 0.00 C ATOM 1604 O ALA A 104 -6.684 9.875 6.135 1.00 0.00 O ATOM 1605 CB ALA A 104 -7.302 7.121 4.202 1.00 0.00 C ATOM 0 H ALA A 104 -5.055 7.157 3.299 1.00 0.00 H new ATOM 0 HA ALA A 104 -6.928 9.177 3.770 1.00 0.00 H new ATOM 0 HB1 ALA A 104 -8.267 7.325 4.665 1.00 0.00 H new ATOM 0 HB2 ALA A 104 -7.451 6.857 3.155 1.00 0.00 H new ATOM 0 HB3 ALA A 104 -6.819 6.293 4.720 1.00 0.00 H new ATOM 1611 N GLU A 105 -5.414 8.047 6.500 1.00 0.00 N ATOM 1612 CA GLU A 105 -5.153 8.279 7.917 1.00 0.00 C ATOM 1613 C GLU A 105 -4.351 9.566 8.125 1.00 0.00 C ATOM 1614 O GLU A 105 -4.420 10.210 9.170 1.00 0.00 O ATOM 1615 CB GLU A 105 -4.451 7.036 8.512 1.00 0.00 C ATOM 1616 CG GLU A 105 -2.922 7.082 8.669 1.00 0.00 C ATOM 1617 CD GLU A 105 -2.411 5.826 9.381 1.00 0.00 C ATOM 1618 OE1 GLU A 105 -2.765 4.692 8.971 1.00 0.00 O ATOM 1619 OE2 GLU A 105 -1.701 5.940 10.406 1.00 0.00 O ATOM 0 H GLU A 105 -4.933 7.225 6.135 1.00 0.00 H new ATOM 0 HA GLU A 105 -6.094 8.423 8.448 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -4.883 6.846 9.495 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -4.698 6.180 7.884 1.00 0.00 H new ATOM 0 HG2 GLU A 105 -2.453 7.166 7.688 1.00 0.00 H new ATOM 0 HG3 GLU A 105 -2.636 7.968 9.235 1.00 0.00 H new ATOM 1626 N ALA A 106 -3.548 9.928 7.125 1.00 0.00 N ATOM 1627 CA ALA A 106 -2.716 11.112 7.137 1.00 0.00 C ATOM 1628 C ALA A 106 -3.472 12.369 6.681 1.00 0.00 C ATOM 1629 O ALA A 106 -2.986 13.479 6.920 1.00 0.00 O ATOM 1630 CB ALA A 106 -1.513 10.833 6.239 1.00 0.00 C ATOM 0 H ALA A 106 -3.462 9.386 6.265 1.00 0.00 H new ATOM 0 HA ALA A 106 -2.397 11.321 8.158 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -0.861 11.706 6.223 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -0.962 9.975 6.625 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -1.856 10.618 5.227 1.00 0.00 H new ATOM 1636 N SER A 107 -4.626 12.207 6.029 1.00 0.00 N ATOM 1637 CA SER A 107 -5.433 13.303 5.514 1.00 0.00 C ATOM 1638 C SER A 107 -6.493 13.686 6.551 1.00 0.00 C ATOM 1639 O SER A 107 -6.729 14.881 6.762 1.00 0.00 O ATOM 1640 CB SER A 107 -6.035 12.873 4.164 1.00 0.00 C ATOM 1641 OG SER A 107 -6.530 13.959 3.393 1.00 0.00 O ATOM 0 H SER A 107 -5.029 11.289 5.843 1.00 0.00 H new ATOM 0 HA SER A 107 -4.831 14.194 5.339 1.00 0.00 H new ATOM 0 HB2 SER A 107 -5.275 12.345 3.588 1.00 0.00 H new ATOM 0 HB3 SER A 107 -6.845 12.167 4.345 1.00 0.00 H new ATOM 0 HG SER A 107 -5.824 14.285 2.796 1.00 0.00 H new