USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 366 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 21 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 39 SER OG : rot 170:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -6.33! C(o=-6.3!,f=-15!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0.00693 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.0298 K(o=-0.03,f=-1.8) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0434) USER MOD Single : A 53 LYS NZ :NH3+ -130:sc= -0.505 (180deg=-1.55!) USER MOD Single : A 54 MET CE :methyl 165:sc= -0.509 (180deg=-1.31) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 GLN :FLIP amide:sc= -1.79 F(o=-2.5,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 185 N LEU A 15 2.720 -2.790 -5.268 1.00 0.00 N ATOM 186 CA LEU A 15 1.747 -2.054 -4.466 1.00 0.00 C ATOM 187 C LEU A 15 0.539 -1.655 -5.309 1.00 0.00 C ATOM 188 O LEU A 15 -0.606 -1.801 -4.880 1.00 0.00 O ATOM 189 CB LEU A 15 2.393 -0.807 -3.858 1.00 0.00 C ATOM 190 CG LEU A 15 2.780 0.295 -4.843 1.00 0.00 C ATOM 191 CD1 LEU A 15 1.596 1.210 -5.112 1.00 0.00 C ATOM 192 CD2 LEU A 15 3.962 1.093 -4.312 1.00 0.00 C ATOM 0 HA LEU A 15 1.408 -2.707 -3.662 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.705 -0.386 -3.125 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.288 -1.113 -3.316 1.00 0.00 H new ATOM 0 HG LEU A 15 3.074 -0.171 -5.783 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.890 1.989 -5.816 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.776 0.629 -5.535 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.271 1.669 -4.178 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.224 1.874 -5.026 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.695 1.548 -3.358 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.815 0.429 -4.170 1.00 0.00 H new ATOM 204 N SER A 16 0.803 -1.150 -6.510 1.00 0.00 N ATOM 205 CA SER A 16 -0.263 -0.729 -7.412 1.00 0.00 C ATOM 206 C SER A 16 -1.333 -1.809 -7.532 1.00 0.00 C ATOM 207 O SER A 16 -2.512 -1.561 -7.282 1.00 0.00 O ATOM 208 CB SER A 16 0.309 -0.406 -8.794 1.00 0.00 C ATOM 209 OG SER A 16 0.877 0.893 -8.821 1.00 0.00 O ATOM 0 H SER A 16 1.745 -1.023 -6.881 1.00 0.00 H new ATOM 0 HA SER A 16 -0.723 0.168 -6.997 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.067 -1.143 -9.059 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.480 -0.477 -9.543 1.00 0.00 H new ATOM 0 HG SER A 16 1.237 1.074 -9.714 1.00 0.00 H new ATOM 215 N LEU A 17 -0.913 -3.009 -7.917 1.00 0.00 N ATOM 216 CA LEU A 17 -1.835 -4.129 -8.070 1.00 0.00 C ATOM 217 C LEU A 17 -2.750 -4.251 -6.856 1.00 0.00 C ATOM 218 O LEU A 17 -3.934 -4.568 -6.987 1.00 0.00 O ATOM 219 CB LEU A 17 -1.057 -5.432 -8.269 1.00 0.00 C ATOM 220 CG LEU A 17 -0.489 -5.667 -9.669 1.00 0.00 C ATOM 221 CD1 LEU A 17 0.632 -6.693 -9.625 1.00 0.00 C ATOM 222 CD2 LEU A 17 -1.587 -6.116 -10.622 1.00 0.00 C ATOM 0 H LEU A 17 0.060 -3.231 -8.129 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.451 -3.942 -8.949 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.233 -5.452 -7.556 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.714 -6.266 -8.020 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.079 -4.726 -10.036 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.024 -6.847 -10.630 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.430 -6.332 -8.976 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.247 -7.636 -9.237 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.164 -6.278 -11.613 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.027 -7.045 -10.259 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.357 -5.347 -10.678 1.00 0.00 H new ATOM 234 N LEU A 18 -2.197 -3.995 -5.676 1.00 0.00 N ATOM 235 CA LEU A 18 -2.965 -4.073 -4.438 1.00 0.00 C ATOM 236 C LEU A 18 -3.910 -2.883 -4.307 1.00 0.00 C ATOM 237 O LEU A 18 -5.116 -3.051 -4.130 1.00 0.00 O ATOM 238 CB LEU A 18 -2.023 -4.127 -3.234 1.00 0.00 C ATOM 239 CG LEU A 18 -1.436 -5.500 -2.902 1.00 0.00 C ATOM 240 CD1 LEU A 18 -0.161 -5.351 -2.086 1.00 0.00 C ATOM 241 CD2 LEU A 18 -2.453 -6.349 -2.154 1.00 0.00 C ATOM 0 H LEU A 18 -1.220 -3.732 -5.550 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.562 -4.985 -4.466 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.200 -3.435 -3.411 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.562 -3.763 -2.359 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.189 -6.004 -3.836 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.243 -6.338 -1.859 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.572 -4.781 -2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.383 -4.827 -1.156 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.018 -7.322 -1.926 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.731 -5.850 -1.226 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.340 -6.484 -2.773 1.00 0.00 H new ATOM 253 N LYS A 19 -3.353 -1.680 -4.397 1.00 0.00 N ATOM 254 CA LYS A 19 -4.145 -0.460 -4.292 1.00 0.00 C ATOM 255 C LYS A 19 -5.499 -0.630 -4.974 1.00 0.00 C ATOM 256 O LYS A 19 -6.484 -0.006 -4.582 1.00 0.00 O ATOM 257 CB LYS A 19 -3.391 0.717 -4.916 1.00 0.00 C ATOM 258 CG LYS A 19 -2.327 1.307 -4.007 1.00 0.00 C ATOM 259 CD LYS A 19 -1.597 2.458 -4.679 1.00 0.00 C ATOM 260 CE LYS A 19 -2.407 3.744 -4.617 1.00 0.00 C ATOM 261 NZ LYS A 19 -2.011 4.702 -5.686 1.00 0.00 N ATOM 0 H LYS A 19 -2.356 -1.524 -4.542 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.314 -0.256 -3.235 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.923 0.387 -5.843 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.105 1.497 -5.179 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.789 1.657 -3.084 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.612 0.532 -3.732 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.632 2.611 -4.195 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.395 2.204 -5.720 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.467 3.510 -4.714 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.271 4.212 -3.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.586 5.565 -5.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.006 4.945 -5.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.164 4.266 -6.617 1.00 0.00 H new ATOM 275 N ALA A 20 -5.539 -1.481 -5.995 1.00 0.00 N ATOM 276 CA ALA A 20 -6.772 -1.734 -6.729 1.00 0.00 C ATOM 277 C ALA A 20 -7.860 -2.272 -5.804 1.00 0.00 C ATOM 278 O ALA A 20 -8.963 -1.729 -5.745 1.00 0.00 O ATOM 279 CB ALA A 20 -6.516 -2.708 -7.870 1.00 0.00 C ATOM 0 H ALA A 20 -4.732 -2.006 -6.332 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.120 -0.788 -7.145 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.446 -2.888 -8.410 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.777 -2.285 -8.551 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.142 -3.649 -7.468 1.00 0.00 H new ATOM 285 N TYR A 21 -7.542 -3.343 -5.086 1.00 0.00 N ATOM 286 CA TYR A 21 -8.494 -3.957 -4.168 1.00 0.00 C ATOM 287 C TYR A 21 -8.856 -2.999 -3.037 1.00 0.00 C ATOM 288 O TYR A 21 -10.032 -2.731 -2.788 1.00 0.00 O ATOM 289 CB TYR A 21 -7.914 -5.249 -3.589 1.00 0.00 C ATOM 290 CG TYR A 21 -7.562 -6.279 -4.639 1.00 0.00 C ATOM 291 CD1 TYR A 21 -8.513 -7.178 -5.104 1.00 0.00 C ATOM 292 CD2 TYR A 21 -6.279 -6.353 -5.165 1.00 0.00 C ATOM 293 CE1 TYR A 21 -8.197 -8.122 -6.063 1.00 0.00 C ATOM 294 CE2 TYR A 21 -5.953 -7.291 -6.125 1.00 0.00 C ATOM 295 CZ TYR A 21 -6.915 -8.173 -6.570 1.00 0.00 C ATOM 296 OH TYR A 21 -6.596 -9.110 -7.526 1.00 0.00 O ATOM 0 H TYR A 21 -6.633 -3.804 -5.122 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.400 -4.190 -4.727 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.020 -5.010 -3.013 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.634 -5.682 -2.895 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -9.517 -7.139 -4.709 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.523 -5.665 -4.817 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -8.948 -8.815 -6.413 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.951 -7.333 -6.525 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.654 -9.012 -7.778 1.00 0.00 H new ATOM 306 N TYR A 22 -7.838 -2.482 -2.359 1.00 0.00 N ATOM 307 CA TYR A 22 -8.048 -1.554 -1.254 1.00 0.00 C ATOM 308 C TYR A 22 -8.951 -0.400 -1.676 1.00 0.00 C ATOM 309 O TYR A 22 -9.743 0.106 -0.882 1.00 0.00 O ATOM 310 CB TYR A 22 -6.707 -1.011 -0.756 1.00 0.00 C ATOM 311 CG TYR A 22 -6.845 0.126 0.231 1.00 0.00 C ATOM 312 CD1 TYR A 22 -7.615 -0.015 1.380 1.00 0.00 C ATOM 313 CD2 TYR A 22 -6.204 1.340 0.018 1.00 0.00 C ATOM 314 CE1 TYR A 22 -7.745 1.021 2.285 1.00 0.00 C ATOM 315 CE2 TYR A 22 -6.326 2.381 0.919 1.00 0.00 C ATOM 316 CZ TYR A 22 -7.098 2.216 2.051 1.00 0.00 C ATOM 317 OH TYR A 22 -7.222 3.251 2.948 1.00 0.00 O ATOM 0 H TYR A 22 -6.859 -2.690 -2.555 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.537 -2.096 -0.445 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.147 -1.821 -0.289 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.122 -0.671 -1.610 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.120 -0.951 1.568 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.600 1.473 -0.867 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.350 0.895 3.171 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.820 3.318 0.738 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.702 4.020 2.634 1.00 0.00 H new ATOM 327 N ALA A 23 -8.829 0.009 -2.934 1.00 0.00 N ATOM 328 CA ALA A 23 -9.635 1.102 -3.465 1.00 0.00 C ATOM 329 C ALA A 23 -11.099 0.944 -3.069 1.00 0.00 C ATOM 330 O ALA A 23 -11.704 1.862 -2.510 1.00 0.00 O ATOM 331 CB ALA A 23 -9.502 1.170 -4.980 1.00 0.00 C ATOM 0 H ALA A 23 -8.179 -0.400 -3.605 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.266 2.034 -3.037 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.109 1.991 -5.362 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.458 1.336 -5.247 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.843 0.232 -5.418 1.00 0.00 H new ATOM 337 N LEU A 24 -11.665 -0.222 -3.359 1.00 0.00 N ATOM 338 CA LEU A 24 -13.060 -0.499 -3.033 1.00 0.00 C ATOM 339 C LEU A 24 -13.190 -1.048 -1.616 1.00 0.00 C ATOM 340 O LEU A 24 -14.121 -0.705 -0.890 1.00 0.00 O ATOM 341 CB LEU A 24 -13.651 -1.494 -4.034 1.00 0.00 C ATOM 342 CG LEU A 24 -12.815 -2.744 -4.309 1.00 0.00 C ATOM 343 CD1 LEU A 24 -13.711 -3.908 -4.706 1.00 0.00 C ATOM 344 CD2 LEU A 24 -11.784 -2.470 -5.393 1.00 0.00 C ATOM 0 H LEU A 24 -11.179 -0.992 -3.820 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.614 0.438 -3.092 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -14.629 -1.808 -3.670 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -13.814 -0.975 -4.979 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.287 -3.012 -3.394 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.099 -4.789 -4.898 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -14.410 -4.121 -3.898 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.266 -3.649 -5.607 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.199 -3.371 -5.575 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.291 -2.175 -6.312 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.122 -1.666 -5.071 1.00 0.00 H new ATOM 356 N ASN A 25 -12.246 -1.900 -1.230 1.00 0.00 N ATOM 357 CA ASN A 25 -12.253 -2.496 0.102 1.00 0.00 C ATOM 358 C ASN A 25 -11.352 -1.715 1.053 1.00 0.00 C ATOM 359 O ASN A 25 -10.134 -1.881 1.047 1.00 0.00 O ATOM 360 CB ASN A 25 -11.797 -3.955 0.033 1.00 0.00 C ATOM 361 CG ASN A 25 -12.178 -4.739 1.275 1.00 0.00 C ATOM 362 OD1 ASN A 25 -12.019 -4.261 2.397 1.00 0.00 O ATOM 363 ND2 ASN A 25 -12.685 -5.950 1.076 1.00 0.00 N ATOM 0 H ASN A 25 -11.467 -2.193 -1.820 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.273 -2.458 0.484 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.239 -4.430 -0.843 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.715 -3.989 -0.097 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.961 -6.525 1.872 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.799 -6.306 0.127 1.00 0.00 H new ATOM 370 N ALA A 26 -11.961 -0.859 1.868 1.00 0.00 N ATOM 371 CA ALA A 26 -11.216 -0.053 2.827 1.00 0.00 C ATOM 372 C ALA A 26 -10.602 -0.925 3.917 1.00 0.00 C ATOM 373 O ALA A 26 -9.416 -0.808 4.223 1.00 0.00 O ATOM 374 CB ALA A 26 -12.118 1.007 3.441 1.00 0.00 C ATOM 0 H ALA A 26 -12.969 -0.706 1.883 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.404 0.442 2.294 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.548 1.601 4.155 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.504 1.656 2.655 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.950 0.524 3.953 1.00 0.00 H new ATOM 380 N GLN A 27 -11.418 -1.798 4.500 1.00 0.00 N ATOM 381 CA GLN A 27 -10.955 -2.688 5.558 1.00 0.00 C ATOM 382 C GLN A 27 -11.394 -4.124 5.291 1.00 0.00 C ATOM 383 O GLN A 27 -12.372 -4.613 5.857 1.00 0.00 O ATOM 384 CB GLN A 27 -11.483 -2.222 6.914 1.00 0.00 C ATOM 385 CG GLN A 27 -12.995 -2.066 6.955 1.00 0.00 C ATOM 386 CD GLN A 27 -13.455 -1.133 8.058 1.00 0.00 C ATOM 387 OE1 GLN A 27 -13.942 -1.576 9.100 1.00 0.00 O ATOM 388 NE2 GLN A 27 -13.305 0.167 7.836 1.00 0.00 N ATOM 0 H GLN A 27 -12.403 -1.908 4.257 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.866 -2.658 5.573 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.179 -2.937 7.679 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -11.020 -1.268 7.167 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.344 -1.687 5.994 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.454 -3.044 7.097 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.897 0.491 6.959 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.598 0.842 8.542 1.00 0.00 H new ATOM 397 N PRO A 28 -10.656 -4.816 4.411 1.00 0.00 N ATOM 398 CA PRO A 28 -10.952 -6.206 4.052 1.00 0.00 C ATOM 399 C PRO A 28 -10.671 -7.174 5.196 1.00 0.00 C ATOM 400 O PRO A 28 -9.886 -6.874 6.095 1.00 0.00 O ATOM 401 CB PRO A 28 -10.006 -6.478 2.879 1.00 0.00 C ATOM 402 CG PRO A 28 -8.878 -5.525 3.074 1.00 0.00 C ATOM 403 CD PRO A 28 -9.476 -4.296 3.700 1.00 0.00 C ATOM 0 HA PRO A 28 -12.006 -6.348 3.811 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.657 -7.511 2.883 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -10.503 -6.313 1.923 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.110 -5.956 3.717 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.401 -5.286 2.124 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.777 -3.812 4.382 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.753 -3.556 2.949 1.00 0.00 H new ATOM 411 N SER A 29 -11.316 -8.335 5.156 1.00 0.00 N ATOM 412 CA SER A 29 -11.139 -9.346 6.192 1.00 0.00 C ATOM 413 C SER A 29 -10.119 -10.394 5.759 1.00 0.00 C ATOM 414 O SER A 29 -9.501 -10.275 4.702 1.00 0.00 O ATOM 415 CB SER A 29 -12.475 -10.018 6.513 1.00 0.00 C ATOM 416 OG SER A 29 -13.142 -10.418 5.328 1.00 0.00 O ATOM 0 H SER A 29 -11.967 -8.599 4.416 1.00 0.00 H new ATOM 0 HA SER A 29 -10.766 -8.851 7.089 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.305 -10.886 7.149 1.00 0.00 H new ATOM 0 HB3 SER A 29 -13.106 -9.330 7.075 1.00 0.00 H new ATOM 0 HG SER A 29 -13.992 -10.846 5.560 1.00 0.00 H new ATOM 422 N ALA A 30 -9.950 -11.423 6.584 1.00 0.00 N ATOM 423 CA ALA A 30 -9.008 -12.494 6.286 1.00 0.00 C ATOM 424 C ALA A 30 -9.385 -13.216 4.997 1.00 0.00 C ATOM 425 O ALA A 30 -8.629 -13.210 4.028 1.00 0.00 O ATOM 426 CB ALA A 30 -8.945 -13.478 7.446 1.00 0.00 C ATOM 0 H ALA A 30 -10.454 -11.537 7.464 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.023 -12.049 6.146 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.238 -14.273 7.211 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -8.620 -12.958 8.347 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -9.933 -13.908 7.612 1.00 0.00 H new ATOM 432 N GLU A 31 -10.562 -13.834 4.994 1.00 0.00 N ATOM 433 CA GLU A 31 -11.038 -14.562 3.823 1.00 0.00 C ATOM 434 C GLU A 31 -10.746 -13.784 2.543 1.00 0.00 C ATOM 435 O GLU A 31 -10.328 -14.357 1.538 1.00 0.00 O ATOM 436 CB GLU A 31 -12.541 -14.830 3.938 1.00 0.00 C ATOM 437 CG GLU A 31 -12.920 -15.655 5.157 1.00 0.00 C ATOM 438 CD GLU A 31 -12.560 -17.119 5.004 1.00 0.00 C ATOM 439 OE1 GLU A 31 -12.628 -17.634 3.868 1.00 0.00 O ATOM 440 OE2 GLU A 31 -12.209 -17.752 6.022 1.00 0.00 O ATOM 0 H GLU A 31 -11.203 -13.845 5.788 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.508 -15.514 3.778 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.070 -13.878 3.976 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.879 -15.347 3.040 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.417 -15.251 6.035 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.992 -15.565 5.334 1.00 0.00 H new ATOM 447 N GLU A 32 -10.970 -12.474 2.590 1.00 0.00 N ATOM 448 CA GLU A 32 -10.731 -11.619 1.433 1.00 0.00 C ATOM 449 C GLU A 32 -9.238 -11.369 1.239 1.00 0.00 C ATOM 450 O GLU A 32 -8.743 -11.349 0.112 1.00 0.00 O ATOM 451 CB GLU A 32 -11.465 -10.286 1.599 1.00 0.00 C ATOM 452 CG GLU A 32 -12.978 -10.412 1.539 1.00 0.00 C ATOM 453 CD GLU A 32 -13.487 -10.689 0.139 1.00 0.00 C ATOM 454 OE1 GLU A 32 -12.867 -10.196 -0.826 1.00 0.00 O ATOM 455 OE2 GLU A 32 -14.504 -11.400 0.009 1.00 0.00 O ATOM 0 H GLU A 32 -11.316 -11.983 3.415 1.00 0.00 H new ATOM 0 HA GLU A 32 -11.113 -12.130 0.549 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.184 -9.843 2.554 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.135 -9.600 0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -13.298 -11.215 2.203 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.430 -9.492 1.910 1.00 0.00 H new ATOM 462 N LEU A 33 -8.528 -11.178 2.345 1.00 0.00 N ATOM 463 CA LEU A 33 -7.091 -10.930 2.298 1.00 0.00 C ATOM 464 C LEU A 33 -6.359 -12.092 1.633 1.00 0.00 C ATOM 465 O LEU A 33 -5.621 -11.901 0.667 1.00 0.00 O ATOM 466 CB LEU A 33 -6.546 -10.711 3.711 1.00 0.00 C ATOM 467 CG LEU A 33 -6.796 -9.331 4.320 1.00 0.00 C ATOM 468 CD1 LEU A 33 -6.683 -9.388 5.836 1.00 0.00 C ATOM 469 CD2 LEU A 33 -5.824 -8.310 3.747 1.00 0.00 C ATOM 0 H LEU A 33 -8.923 -11.190 3.285 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.921 -10.031 1.705 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.985 -11.461 4.369 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.471 -10.890 3.696 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.809 -9.020 4.064 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.864 -8.397 6.252 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.421 -10.087 6.230 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.683 -9.721 6.114 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.017 -7.334 4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.802 -8.615 3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.956 -8.249 2.667 1.00 0.00 H new ATOM 481 N SER A 34 -6.570 -13.295 2.156 1.00 0.00 N ATOM 482 CA SER A 34 -5.929 -14.488 1.614 1.00 0.00 C ATOM 483 C SER A 34 -6.034 -14.515 0.092 1.00 0.00 C ATOM 484 O SER A 34 -5.042 -14.726 -0.607 1.00 0.00 O ATOM 485 CB SER A 34 -6.566 -15.747 2.204 1.00 0.00 C ATOM 486 OG SER A 34 -6.170 -16.903 1.485 1.00 0.00 O ATOM 0 H SER A 34 -7.180 -13.470 2.955 1.00 0.00 H new ATOM 0 HA SER A 34 -4.874 -14.462 1.888 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.277 -15.849 3.250 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.652 -15.654 2.181 1.00 0.00 H new ATOM 0 HG SER A 34 -6.589 -17.695 1.882 1.00 0.00 H new ATOM 492 N LYS A 35 -7.243 -14.303 -0.416 1.00 0.00 N ATOM 493 CA LYS A 35 -7.479 -14.302 -1.854 1.00 0.00 C ATOM 494 C LYS A 35 -6.660 -13.214 -2.540 1.00 0.00 C ATOM 495 O LYS A 35 -5.804 -13.502 -3.377 1.00 0.00 O ATOM 496 CB LYS A 35 -8.968 -14.096 -2.147 1.00 0.00 C ATOM 497 CG LYS A 35 -9.423 -14.721 -3.454 1.00 0.00 C ATOM 498 CD LYS A 35 -10.925 -14.950 -3.469 1.00 0.00 C ATOM 499 CE LYS A 35 -11.438 -15.192 -4.881 1.00 0.00 C ATOM 500 NZ LYS A 35 -11.226 -16.600 -5.313 1.00 0.00 N ATOM 0 H LYS A 35 -8.075 -14.130 0.148 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.167 -15.269 -2.248 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.552 -14.518 -1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.180 -13.027 -2.172 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.145 -14.073 -4.285 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.908 -15.670 -3.604 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.170 -15.806 -2.840 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.430 -14.085 -3.040 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.501 -14.954 -4.927 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -10.930 -14.519 -5.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -11.589 -16.725 -6.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.210 -16.820 -5.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.731 -17.241 -4.668 1.00 0.00 H new ATOM 514 N ILE A 36 -6.927 -11.962 -2.179 1.00 0.00 N ATOM 515 CA ILE A 36 -6.211 -10.832 -2.759 1.00 0.00 C ATOM 516 C ILE A 36 -4.719 -11.122 -2.866 1.00 0.00 C ATOM 517 O ILE A 36 -4.055 -10.676 -3.801 1.00 0.00 O ATOM 518 CB ILE A 36 -6.417 -9.552 -1.928 1.00 0.00 C ATOM 519 CG1 ILE A 36 -7.902 -9.186 -1.872 1.00 0.00 C ATOM 520 CG2 ILE A 36 -5.604 -8.406 -2.512 1.00 0.00 C ATOM 521 CD1 ILE A 36 -8.281 -8.387 -0.645 1.00 0.00 C ATOM 0 H ILE A 36 -7.633 -11.706 -1.489 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.619 -10.678 -3.758 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.070 -9.737 -0.911 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -8.161 -8.613 -2.763 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.495 -10.100 -1.898 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.760 -7.508 -1.914 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.546 -8.669 -2.503 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.923 -8.219 -3.537 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.347 -8.163 -0.672 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.054 -8.966 0.250 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -7.715 -7.456 -0.628 1.00 0.00 H new ATOM 533 N ALA A 37 -4.197 -11.874 -1.902 1.00 0.00 N ATOM 534 CA ALA A 37 -2.783 -12.227 -1.889 1.00 0.00 C ATOM 535 C ALA A 37 -2.471 -13.279 -2.950 1.00 0.00 C ATOM 536 O ALA A 37 -1.414 -13.242 -3.580 1.00 0.00 O ATOM 537 CB ALA A 37 -2.376 -12.729 -0.511 1.00 0.00 C ATOM 0 H ALA A 37 -4.733 -12.250 -1.120 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.208 -11.331 -2.121 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.317 -12.989 -0.516 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.554 -11.948 0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.965 -13.610 -0.256 1.00 0.00 H new ATOM 543 N ASP A 38 -3.395 -14.212 -3.140 1.00 0.00 N ATOM 544 CA ASP A 38 -3.218 -15.274 -4.125 1.00 0.00 C ATOM 545 C ASP A 38 -3.139 -14.698 -5.535 1.00 0.00 C ATOM 546 O ASP A 38 -2.790 -15.400 -6.485 1.00 0.00 O ATOM 547 CB ASP A 38 -4.367 -16.280 -4.035 1.00 0.00 C ATOM 548 CG ASP A 38 -4.098 -17.375 -3.023 1.00 0.00 C ATOM 549 OD1 ASP A 38 -2.990 -17.952 -3.053 1.00 0.00 O ATOM 550 OD2 ASP A 38 -4.995 -17.658 -2.202 1.00 0.00 O ATOM 0 H ASP A 38 -4.275 -14.256 -2.626 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.281 -15.786 -3.907 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.284 -15.757 -3.765 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.532 -16.727 -5.015 1.00 0.00 H new ATOM 555 N SER A 39 -3.466 -13.417 -5.666 1.00 0.00 N ATOM 556 CA SER A 39 -3.437 -12.748 -6.961 1.00 0.00 C ATOM 557 C SER A 39 -2.094 -12.057 -7.186 1.00 0.00 C ATOM 558 O SER A 39 -1.585 -12.015 -8.306 1.00 0.00 O ATOM 559 CB SER A 39 -4.570 -11.725 -7.057 1.00 0.00 C ATOM 560 OG SER A 39 -5.837 -12.363 -7.036 1.00 0.00 O ATOM 0 H SER A 39 -3.754 -12.821 -4.890 1.00 0.00 H new ATOM 0 HA SER A 39 -3.573 -13.504 -7.735 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.500 -11.021 -6.228 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.466 -11.147 -7.975 1.00 0.00 H new ATOM 0 HG SER A 39 -6.541 -11.689 -6.936 1.00 0.00 H new ATOM 566 N VAL A 40 -1.527 -11.517 -6.113 1.00 0.00 N ATOM 567 CA VAL A 40 -0.243 -10.830 -6.191 1.00 0.00 C ATOM 568 C VAL A 40 0.909 -11.781 -5.885 1.00 0.00 C ATOM 569 O VAL A 40 2.054 -11.356 -5.738 1.00 0.00 O ATOM 570 CB VAL A 40 -0.184 -9.639 -5.216 1.00 0.00 C ATOM 571 CG1 VAL A 40 -1.053 -8.495 -5.717 1.00 0.00 C ATOM 572 CG2 VAL A 40 -0.610 -10.070 -3.820 1.00 0.00 C ATOM 0 H VAL A 40 -1.936 -11.542 -5.179 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.143 -10.460 -7.211 1.00 0.00 H new ATOM 0 HB VAL A 40 0.846 -9.286 -5.164 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -0.999 -7.663 -5.015 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.698 -8.169 -6.695 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.086 -8.832 -5.800 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.562 -9.216 -3.145 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.631 -10.450 -3.852 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.058 -10.854 -3.462 1.00 0.00 H new ATOM 582 N ASN A 41 0.596 -13.069 -5.790 1.00 0.00 N ATOM 583 CA ASN A 41 1.606 -14.080 -5.500 1.00 0.00 C ATOM 584 C ASN A 41 2.259 -13.826 -4.146 1.00 0.00 C ATOM 585 O ASN A 41 3.430 -14.145 -3.938 1.00 0.00 O ATOM 586 CB ASN A 41 2.672 -14.095 -6.598 1.00 0.00 C ATOM 587 CG ASN A 41 2.076 -14.275 -7.980 1.00 0.00 C ATOM 588 OD1 ASN A 41 1.451 -13.363 -8.522 1.00 0.00 O ATOM 589 ND2 ASN A 41 2.268 -15.456 -8.558 1.00 0.00 N ATOM 0 H ASN A 41 -0.348 -13.437 -5.909 1.00 0.00 H new ATOM 0 HA ASN A 41 1.112 -15.051 -5.468 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.235 -13.162 -6.567 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.379 -14.901 -6.403 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.891 -15.636 -9.489 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.793 -16.183 -8.071 1.00 0.00 H new ATOM 596 N LEU A 42 1.494 -13.250 -3.225 1.00 0.00 N ATOM 597 CA LEU A 42 1.996 -12.953 -1.888 1.00 0.00 C ATOM 598 C LEU A 42 1.131 -13.617 -0.820 1.00 0.00 C ATOM 599 O LEU A 42 -0.046 -13.908 -1.034 1.00 0.00 O ATOM 600 CB LEU A 42 2.035 -11.440 -1.661 1.00 0.00 C ATOM 601 CG LEU A 42 3.123 -10.676 -2.416 1.00 0.00 C ATOM 602 CD1 LEU A 42 2.856 -9.180 -2.367 1.00 0.00 C ATOM 603 CD2 LEU A 42 4.495 -10.994 -1.841 1.00 0.00 C ATOM 0 H LEU A 42 0.523 -12.979 -3.380 1.00 0.00 H new ATOM 0 HA LEU A 42 3.007 -13.353 -1.810 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.067 -11.026 -1.942 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.163 -11.256 -0.594 1.00 0.00 H new ATOM 0 HG LEU A 42 3.106 -10.993 -3.459 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.641 -8.652 -2.909 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.891 -8.967 -2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.845 -8.846 -1.329 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.257 -10.441 -2.391 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.525 -10.706 -0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.688 -12.063 -1.929 1.00 0.00 H new ATOM 615 N PRO A 43 1.727 -13.861 0.356 1.00 0.00 N ATOM 616 CA PRO A 43 1.029 -14.491 1.482 1.00 0.00 C ATOM 617 C PRO A 43 -0.027 -13.576 2.093 1.00 0.00 C ATOM 618 O PRO A 43 -0.254 -12.465 1.613 1.00 0.00 O ATOM 619 CB PRO A 43 2.150 -14.762 2.487 1.00 0.00 C ATOM 620 CG PRO A 43 3.199 -13.754 2.166 1.00 0.00 C ATOM 621 CD PRO A 43 3.127 -13.541 0.679 1.00 0.00 C ATOM 0 HA PRO A 43 0.487 -15.386 1.177 1.00 0.00 H new ATOM 0 HB2 PRO A 43 1.797 -14.653 3.513 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.533 -15.778 2.388 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.022 -12.822 2.703 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.186 -14.110 2.462 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.378 -12.516 0.407 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.821 -14.191 0.146 1.00 0.00 H new ATOM 629 N LEU A 44 -0.668 -14.050 3.156 1.00 0.00 N ATOM 630 CA LEU A 44 -1.700 -13.273 3.835 1.00 0.00 C ATOM 631 C LEU A 44 -1.081 -12.290 4.823 1.00 0.00 C ATOM 632 O LEU A 44 -1.675 -11.262 5.147 1.00 0.00 O ATOM 633 CB LEU A 44 -2.670 -14.204 4.565 1.00 0.00 C ATOM 634 CG LEU A 44 -3.505 -13.567 5.676 1.00 0.00 C ATOM 635 CD1 LEU A 44 -4.472 -12.547 5.096 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.257 -14.635 6.456 1.00 0.00 C ATOM 0 H LEU A 44 -0.492 -14.967 3.566 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.247 -12.706 3.082 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.349 -14.636 3.830 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.098 -15.027 4.994 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.833 -13.051 6.362 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -5.059 -12.103 5.900 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.912 -11.766 4.582 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -5.140 -13.040 4.389 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.846 -14.164 7.243 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.920 -15.179 5.783 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.545 -15.329 6.902 1.00 0.00 H new ATOM 648 N ASP A 45 0.118 -12.613 5.297 1.00 0.00 N ATOM 649 CA ASP A 45 0.820 -11.756 6.247 1.00 0.00 C ATOM 650 C ASP A 45 1.422 -10.544 5.542 1.00 0.00 C ATOM 651 O ASP A 45 1.190 -9.403 5.942 1.00 0.00 O ATOM 652 CB ASP A 45 1.920 -12.544 6.959 1.00 0.00 C ATOM 653 CG ASP A 45 2.748 -13.380 6.003 1.00 0.00 C ATOM 654 OD1 ASP A 45 3.510 -12.790 5.208 1.00 0.00 O ATOM 655 OD2 ASP A 45 2.632 -14.623 6.047 1.00 0.00 O ATOM 0 H ASP A 45 0.624 -13.461 5.040 1.00 0.00 H new ATOM 0 HA ASP A 45 0.099 -11.405 6.985 1.00 0.00 H new ATOM 0 HB2 ASP A 45 2.573 -11.851 7.490 1.00 0.00 H new ATOM 0 HB3 ASP A 45 1.469 -13.195 7.708 1.00 0.00 H new ATOM 660 N VAL A 46 2.195 -10.799 4.492 1.00 0.00 N ATOM 661 CA VAL A 46 2.830 -9.729 3.732 1.00 0.00 C ATOM 662 C VAL A 46 1.796 -8.740 3.206 1.00 0.00 C ATOM 663 O VAL A 46 2.015 -7.529 3.218 1.00 0.00 O ATOM 664 CB VAL A 46 3.640 -10.287 2.547 1.00 0.00 C ATOM 665 CG1 VAL A 46 4.073 -9.162 1.620 1.00 0.00 C ATOM 666 CG2 VAL A 46 4.845 -11.069 3.047 1.00 0.00 C ATOM 0 H VAL A 46 2.397 -11.738 4.148 1.00 0.00 H new ATOM 0 HA VAL A 46 3.506 -9.214 4.414 1.00 0.00 H new ATOM 0 HB VAL A 46 3.003 -10.967 1.982 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.644 -9.575 0.789 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.192 -8.648 1.235 1.00 0.00 H new ATOM 0 HG13 VAL A 46 4.694 -8.455 2.171 1.00 0.00 H new ATOM 0 HG21 VAL A 46 5.406 -11.456 2.196 1.00 0.00 H new ATOM 0 HG22 VAL A 46 5.486 -10.413 3.636 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.508 -11.899 3.668 1.00 0.00 H new ATOM 676 N VAL A 47 0.664 -9.265 2.744 1.00 0.00 N ATOM 677 CA VAL A 47 -0.406 -8.429 2.215 1.00 0.00 C ATOM 678 C VAL A 47 -1.098 -7.652 3.328 1.00 0.00 C ATOM 679 O VAL A 47 -1.478 -6.495 3.150 1.00 0.00 O ATOM 680 CB VAL A 47 -1.454 -9.270 1.460 1.00 0.00 C ATOM 681 CG1 VAL A 47 -2.694 -8.440 1.167 1.00 0.00 C ATOM 682 CG2 VAL A 47 -0.862 -9.831 0.177 1.00 0.00 C ATOM 0 H VAL A 47 0.466 -10.265 2.726 1.00 0.00 H new ATOM 0 HA VAL A 47 0.055 -7.727 1.520 1.00 0.00 H new ATOM 0 HB VAL A 47 -1.748 -10.107 2.093 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -3.423 -9.050 0.634 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -3.129 -8.092 2.104 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.421 -7.582 0.553 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -1.616 -10.422 -0.343 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -0.538 -9.011 -0.464 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.007 -10.463 0.417 1.00 0.00 H new ATOM 692 N LYS A 48 -1.260 -8.297 4.478 1.00 0.00 N ATOM 693 CA LYS A 48 -1.906 -7.667 5.624 1.00 0.00 C ATOM 694 C LYS A 48 -1.179 -6.386 6.023 1.00 0.00 C ATOM 695 O LYS A 48 -1.808 -5.365 6.302 1.00 0.00 O ATOM 696 CB LYS A 48 -1.943 -8.635 6.810 1.00 0.00 C ATOM 697 CG LYS A 48 -3.191 -9.500 6.850 1.00 0.00 C ATOM 698 CD LYS A 48 -3.099 -10.562 7.933 1.00 0.00 C ATOM 699 CE LYS A 48 -4.477 -11.005 8.398 1.00 0.00 C ATOM 700 NZ LYS A 48 -4.420 -11.717 9.705 1.00 0.00 N ATOM 0 H LYS A 48 -0.953 -9.256 4.642 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.926 -7.411 5.339 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.065 -9.280 6.769 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.877 -8.064 7.736 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.064 -8.872 7.028 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.334 -9.978 5.881 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.548 -11.423 7.554 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.536 -10.171 8.781 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.127 -10.135 8.487 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.921 -11.659 7.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.379 -12.002 9.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.820 -12.562 9.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.021 -11.085 10.428 1.00 0.00 H new ATOM 714 N LYS A 49 0.148 -6.447 6.046 1.00 0.00 N ATOM 715 CA LYS A 49 0.960 -5.292 6.406 1.00 0.00 C ATOM 716 C LYS A 49 0.623 -4.092 5.526 1.00 0.00 C ATOM 717 O LYS A 49 0.121 -3.078 6.010 1.00 0.00 O ATOM 718 CB LYS A 49 2.448 -5.628 6.277 1.00 0.00 C ATOM 719 CG LYS A 49 3.057 -6.189 7.551 1.00 0.00 C ATOM 720 CD LYS A 49 2.767 -7.673 7.701 1.00 0.00 C ATOM 721 CE LYS A 49 3.317 -8.217 9.012 1.00 0.00 C ATOM 722 NZ LYS A 49 4.805 -8.211 9.034 1.00 0.00 N ATOM 0 H LYS A 49 0.684 -7.285 5.819 1.00 0.00 H new ATOM 0 HA LYS A 49 0.739 -5.035 7.442 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.580 -6.351 5.472 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.992 -4.728 5.990 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.135 -6.027 7.542 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.661 -5.651 8.412 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.691 -7.841 7.659 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.208 -8.218 6.866 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.939 -7.618 9.841 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.956 -9.234 9.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 5.141 -8.696 9.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.167 -8.703 8.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.148 -7.229 9.035 1.00 0.00 H new ATOM 736 N TRP A 50 0.899 -4.216 4.233 1.00 0.00 N ATOM 737 CA TRP A 50 0.621 -3.142 3.286 1.00 0.00 C ATOM 738 C TRP A 50 -0.670 -2.418 3.647 1.00 0.00 C ATOM 739 O TRP A 50 -0.709 -1.188 3.705 1.00 0.00 O ATOM 740 CB TRP A 50 0.529 -3.698 1.865 1.00 0.00 C ATOM 741 CG TRP A 50 0.159 -2.665 0.844 1.00 0.00 C ATOM 742 CD1 TRP A 50 1.013 -1.984 0.022 1.00 0.00 C ATOM 743 CD2 TRP A 50 -1.156 -2.192 0.540 1.00 0.00 C ATOM 744 NE1 TRP A 50 0.305 -1.117 -0.775 1.00 0.00 N ATOM 745 CE2 TRP A 50 -1.028 -1.226 -0.478 1.00 0.00 C ATOM 746 CE3 TRP A 50 -2.431 -2.492 1.027 1.00 0.00 C ATOM 747 CZ2 TRP A 50 -2.126 -0.560 -1.014 1.00 0.00 C ATOM 748 CZ3 TRP A 50 -3.521 -1.829 0.495 1.00 0.00 C ATOM 749 CH2 TRP A 50 -3.363 -0.872 -0.518 1.00 0.00 C ATOM 0 H TRP A 50 1.315 -5.049 3.816 1.00 0.00 H new ATOM 0 HA TRP A 50 1.442 -2.427 3.336 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.488 -4.140 1.593 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -0.209 -4.500 1.844 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.086 -2.109 0.002 1.00 0.00 H new ATOM 0 HE1 TRP A 50 0.707 -0.493 -1.475 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -2.562 -3.229 1.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -2.006 0.177 -1.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.511 -2.052 0.866 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -4.234 -0.372 -0.914 1.00 0.00 H new ATOM 760 N PHE A 51 -1.726 -3.186 3.891 1.00 0.00 N ATOM 761 CA PHE A 51 -3.022 -2.617 4.245 1.00 0.00 C ATOM 762 C PHE A 51 -2.911 -1.754 5.499 1.00 0.00 C ATOM 763 O PHE A 51 -3.239 -0.568 5.479 1.00 0.00 O ATOM 764 CB PHE A 51 -4.048 -3.730 4.469 1.00 0.00 C ATOM 765 CG PHE A 51 -4.773 -4.135 3.217 1.00 0.00 C ATOM 766 CD1 PHE A 51 -5.833 -3.382 2.741 1.00 0.00 C ATOM 767 CD2 PHE A 51 -4.394 -5.271 2.518 1.00 0.00 C ATOM 768 CE1 PHE A 51 -6.502 -3.752 1.589 1.00 0.00 C ATOM 769 CE2 PHE A 51 -5.059 -5.645 1.366 1.00 0.00 C ATOM 770 CZ PHE A 51 -6.116 -4.886 0.901 1.00 0.00 C ATOM 0 H PHE A 51 -1.710 -4.205 3.850 1.00 0.00 H new ATOM 0 HA PHE A 51 -3.353 -1.988 3.419 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -3.542 -4.601 4.885 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -4.776 -3.399 5.210 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -6.141 -2.496 3.276 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -3.570 -5.870 2.878 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -7.326 -3.155 1.227 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -4.753 -6.531 0.829 1.00 0.00 H new ATOM 0 HZ PHE A 51 -6.639 -5.179 0.002 1.00 0.00 H new ATOM 780 N GLU A 52 -2.444 -2.359 6.588 1.00 0.00 N ATOM 781 CA GLU A 52 -2.293 -1.645 7.850 1.00 0.00 C ATOM 782 C GLU A 52 -1.452 -0.385 7.666 1.00 0.00 C ATOM 783 O GLU A 52 -1.628 0.603 8.378 1.00 0.00 O ATOM 784 CB GLU A 52 -1.647 -2.554 8.899 1.00 0.00 C ATOM 785 CG GLU A 52 -2.648 -3.398 9.672 1.00 0.00 C ATOM 786 CD GLU A 52 -3.715 -2.564 10.351 1.00 0.00 C ATOM 787 OE1 GLU A 52 -3.439 -2.018 11.439 1.00 0.00 O ATOM 788 OE2 GLU A 52 -4.828 -2.458 9.795 1.00 0.00 O ATOM 0 H GLU A 52 -2.165 -3.339 6.621 1.00 0.00 H new ATOM 0 HA GLU A 52 -3.285 -1.351 8.193 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -0.933 -3.213 8.406 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -1.083 -1.941 9.601 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.123 -4.105 8.992 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.119 -3.985 10.423 1.00 0.00 H new ATOM 795 N LYS A 53 -0.534 -0.430 6.706 1.00 0.00 N ATOM 796 CA LYS A 53 0.336 0.706 6.425 1.00 0.00 C ATOM 797 C LYS A 53 -0.428 1.809 5.696 1.00 0.00 C ATOM 798 O LYS A 53 -0.384 2.973 6.095 1.00 0.00 O ATOM 799 CB LYS A 53 1.535 0.262 5.585 1.00 0.00 C ATOM 800 CG LYS A 53 2.686 -0.285 6.411 1.00 0.00 C ATOM 801 CD LYS A 53 2.543 -1.779 6.648 1.00 0.00 C ATOM 802 CE LYS A 53 3.875 -2.415 7.014 1.00 0.00 C ATOM 803 NZ LYS A 53 4.624 -2.867 5.807 1.00 0.00 N ATOM 0 H LYS A 53 -0.373 -1.241 6.109 1.00 0.00 H new ATOM 0 HA LYS A 53 0.693 1.102 7.376 1.00 0.00 H new ATOM 0 HB2 LYS A 53 1.210 -0.502 4.879 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.890 1.109 4.998 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.628 -0.085 5.901 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.726 0.234 7.369 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.823 -1.954 7.447 1.00 0.00 H new ATOM 0 HD3 LYS A 53 2.146 -2.254 5.751 1.00 0.00 H new ATOM 0 HE2 LYS A 53 4.480 -1.698 7.569 1.00 0.00 H new ATOM 0 HE3 LYS A 53 3.703 -3.265 7.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 4.933 -3.851 5.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 4.006 -2.807 4.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 5.456 -2.259 5.667 1.00 0.00 H new ATOM 817 N MET A 54 -1.127 1.433 4.631 1.00 0.00 N ATOM 818 CA MET A 54 -1.902 2.391 3.851 1.00 0.00 C ATOM 819 C MET A 54 -2.996 3.026 4.702 1.00 0.00 C ATOM 820 O MET A 54 -3.075 4.250 4.814 1.00 0.00 O ATOM 821 CB MET A 54 -2.522 1.704 2.632 1.00 0.00 C ATOM 822 CG MET A 54 -3.351 2.638 1.765 1.00 0.00 C ATOM 823 SD MET A 54 -2.337 3.767 0.793 1.00 0.00 S ATOM 824 CE MET A 54 -1.900 2.722 -0.595 1.00 0.00 C ATOM 0 H MET A 54 -1.173 0.473 4.288 1.00 0.00 H new ATOM 0 HA MET A 54 -1.227 3.177 3.513 1.00 0.00 H new ATOM 0 HB2 MET A 54 -1.727 1.269 2.026 1.00 0.00 H new ATOM 0 HB3 MET A 54 -3.151 0.881 2.970 1.00 0.00 H new ATOM 0 HG2 MET A 54 -3.974 2.047 1.094 1.00 0.00 H new ATOM 0 HG3 MET A 54 -4.024 3.215 2.400 1.00 0.00 H new ATOM 0 HE1 MET A 54 -1.506 3.337 -1.404 1.00 0.00 H new ATOM 0 HE2 MET A 54 -1.143 2.002 -0.284 1.00 0.00 H new ATOM 0 HE3 MET A 54 -2.785 2.190 -0.943 1.00 0.00 H new ATOM 834 N GLN A 55 -3.840 2.190 5.297 1.00 0.00 N ATOM 835 CA GLN A 55 -4.930 2.672 6.135 1.00 0.00 C ATOM 836 C GLN A 55 -4.412 3.628 7.204 1.00 0.00 C ATOM 837 O GLN A 55 -5.118 4.543 7.626 1.00 0.00 O ATOM 838 CB GLN A 55 -5.653 1.495 6.795 1.00 0.00 C ATOM 839 CG GLN A 55 -6.668 0.819 5.887 1.00 0.00 C ATOM 840 CD GLN A 55 -7.653 -0.042 6.652 1.00 0.00 C ATOM 841 OE1 GLN A 55 -8.613 0.462 7.236 1.00 0.00 O ATOM 842 NE2 GLN A 55 -7.419 -1.349 6.656 1.00 0.00 N ATOM 0 H GLN A 55 -3.789 1.175 5.214 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.632 3.211 5.499 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -4.915 0.758 7.113 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.160 1.848 7.693 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -7.214 1.580 5.329 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.143 0.203 5.157 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.611 -1.724 6.159 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -8.047 -1.978 7.156 1.00 0.00 H new ATOM 851 N ALA A 56 -3.176 3.410 7.639 1.00 0.00 N ATOM 852 CA ALA A 56 -2.563 4.254 8.657 1.00 0.00 C ATOM 853 C ALA A 56 -2.027 5.546 8.049 1.00 0.00 C ATOM 854 O ALA A 56 -1.912 6.563 8.731 1.00 0.00 O ATOM 855 CB ALA A 56 -1.448 3.500 9.367 1.00 0.00 C ATOM 0 H ALA A 56 -2.579 2.655 7.302 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.330 4.517 9.386 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.999 4.143 10.125 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.857 2.609 9.843 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.688 3.208 8.643 1.00 0.00 H new ATOM 861 N GLY A 57 -1.696 5.496 6.762 1.00 0.00 N ATOM 862 CA GLY A 57 -1.176 6.669 6.084 1.00 0.00 C ATOM 863 C GLY A 57 0.330 6.622 5.921 1.00 0.00 C ATOM 864 O GLY A 57 0.965 7.645 5.664 1.00 0.00 O ATOM 0 H GLY A 57 -1.779 4.664 6.177 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.642 6.755 5.103 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.450 7.562 6.646 1.00 0.00 H new ATOM 868 N GLN A 58 0.904 5.433 6.068 1.00 0.00 N ATOM 869 CA GLN A 58 2.345 5.258 5.939 1.00 0.00 C ATOM 870 C GLN A 58 2.760 5.242 4.471 1.00 0.00 C ATOM 871 O GLN A 58 3.683 5.951 4.070 1.00 0.00 O ATOM 872 CB GLN A 58 2.788 3.962 6.620 1.00 0.00 C ATOM 873 CG GLN A 58 2.384 3.875 8.082 1.00 0.00 C ATOM 874 CD GLN A 58 2.680 2.519 8.692 1.00 0.00 C ATOM 875 OE1 GLN A 58 1.706 1.962 9.402 1.00 0.00 O flip ATOM 876 NE2 GLN A 58 3.773 1.977 8.526 1.00 0.00 N flip ATOM 0 H GLN A 58 0.392 4.576 6.277 1.00 0.00 H new ATOM 0 HA GLN A 58 2.833 6.101 6.429 1.00 0.00 H new ATOM 0 HB2 GLN A 58 2.362 3.115 6.083 1.00 0.00 H new ATOM 0 HB3 GLN A 58 3.872 3.874 6.545 1.00 0.00 H new ATOM 0 HG2 GLN A 58 2.910 4.645 8.646 1.00 0.00 H new ATOM 0 HG3 GLN A 58 1.318 4.085 8.173 1.00 0.00 H new ATOM 0 HE21 GLN A 58 4.494 2.441 7.973 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.958 1.064 8.942 1.00 0.00 H new ATOM 885 N ILE A 59 2.074 4.427 3.676 1.00 0.00 N ATOM 886 CA ILE A 59 2.372 4.321 2.253 1.00 0.00 C ATOM 887 C ILE A 59 2.190 5.661 1.552 1.00 0.00 C ATOM 888 O ILE A 59 3.106 6.160 0.896 1.00 0.00 O ATOM 889 CB ILE A 59 1.478 3.270 1.568 1.00 0.00 C ATOM 890 CG1 ILE A 59 1.713 1.889 2.185 1.00 0.00 C ATOM 891 CG2 ILE A 59 1.747 3.239 0.072 1.00 0.00 C ATOM 892 CD1 ILE A 59 0.887 0.793 1.547 1.00 0.00 C ATOM 0 H ILE A 59 1.309 3.831 3.993 1.00 0.00 H new ATOM 0 HA ILE A 59 3.413 4.010 2.171 1.00 0.00 H new ATOM 0 HB ILE A 59 0.435 3.545 1.724 1.00 0.00 H new ATOM 0 HG12 ILE A 59 2.769 1.635 2.096 1.00 0.00 H new ATOM 0 HG13 ILE A 59 1.484 1.932 3.250 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.107 2.491 -0.397 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.535 4.219 -0.356 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.792 2.985 -0.105 1.00 0.00 H new ATOM 0 HD11 ILE A 59 1.105 -0.157 2.034 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.172 1.024 1.659 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.133 0.722 0.487 1.00 0.00 H new