USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 365 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 15 SER OG : rot 34:sc= 0.00279 USER MOD Set 1.2: A 18 GLN : amide:sc= -3.3! C(o=-3.3!,f=-5!) USER MOD Single : A 16 ASN : amide:sc= -0.344 X(o=-0.34,f=0) USER MOD Single : A 19 THR OG1 : rot 76:sc= 0.567 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -6:sc= 1.11 USER MOD Single : A 29 GLN : amide:sc= -5.07! C(o=-5.1!,f=-5.4!) USER MOD Single : A 30 LYS NZ :NH3+ -151:sc= -0.0274 (180deg=-0.599) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0117 USER MOD Single : A 38 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0381) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl -154:sc= -0.0104 (180deg=-0.0654) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.232 X(o=-0.23,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 82:sc= 0.0848 USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.112 -10.337 0.093 1.00 0.00 N ATOM 180 CA SER A 15 -8.340 -10.284 0.878 1.00 0.00 C ATOM 181 C SER A 15 -8.239 -9.227 1.974 1.00 0.00 C ATOM 182 O SER A 15 -7.144 -8.814 2.354 1.00 0.00 O ATOM 183 CB SER A 15 -8.633 -11.651 1.499 1.00 0.00 C ATOM 184 OG SER A 15 -8.976 -12.600 0.504 1.00 0.00 O ATOM 0 HA SER A 15 -9.157 -10.013 0.210 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.760 -11.998 2.051 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.449 -11.561 2.217 1.00 0.00 H new ATOM 0 HG SER A 15 -8.468 -12.415 -0.313 1.00 0.00 H new ATOM 190 N ASN A 16 -9.390 -8.793 2.476 1.00 0.00 N ATOM 191 CA ASN A 16 -9.433 -7.783 3.527 1.00 0.00 C ATOM 192 C ASN A 16 -8.449 -8.118 4.644 1.00 0.00 C ATOM 193 O ASN A 16 -7.493 -7.381 4.884 1.00 0.00 O ATOM 194 CB ASN A 16 -10.849 -7.669 4.097 1.00 0.00 C ATOM 195 CG ASN A 16 -11.116 -6.310 4.713 1.00 0.00 C ATOM 196 OD1 ASN A 16 -11.900 -5.520 4.186 1.00 0.00 O ATOM 197 ND2 ASN A 16 -10.465 -6.031 5.836 1.00 0.00 N ATOM 0 H ASN A 16 -10.305 -9.125 2.172 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.147 -6.827 3.089 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.573 -7.854 3.304 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.998 -8.442 4.851 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.605 -5.132 6.297 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.825 -6.716 6.238 1.00 0.00 H new ATOM 204 N ASP A 17 -8.690 -9.234 5.322 1.00 0.00 N ATOM 205 CA ASP A 17 -7.825 -9.669 6.412 1.00 0.00 C ATOM 206 C ASP A 17 -6.406 -9.923 5.912 1.00 0.00 C ATOM 207 O ASP A 17 -5.437 -9.433 6.492 1.00 0.00 O ATOM 208 CB ASP A 17 -8.384 -10.936 7.062 1.00 0.00 C ATOM 209 CG ASP A 17 -9.584 -10.653 7.944 1.00 0.00 C ATOM 210 OD1 ASP A 17 -9.580 -9.614 8.637 1.00 0.00 O ATOM 211 OD2 ASP A 17 -10.528 -11.470 7.941 1.00 0.00 O ATOM 0 H ASP A 17 -9.478 -9.855 5.136 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.792 -8.873 7.156 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.668 -11.645 6.284 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.603 -11.410 7.657 1.00 0.00 H new ATOM 216 N GLN A 18 -6.293 -10.691 4.833 1.00 0.00 N ATOM 217 CA GLN A 18 -4.993 -11.011 4.257 1.00 0.00 C ATOM 218 C GLN A 18 -4.109 -9.770 4.186 1.00 0.00 C ATOM 219 O GLN A 18 -3.013 -9.741 4.749 1.00 0.00 O ATOM 220 CB GLN A 18 -5.164 -11.610 2.860 1.00 0.00 C ATOM 221 CG GLN A 18 -5.545 -13.081 2.871 1.00 0.00 C ATOM 222 CD GLN A 18 -5.756 -13.640 1.478 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.792 -12.897 0.497 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.897 -14.957 1.383 1.00 0.00 N ATOM 0 H GLN A 18 -7.086 -11.103 4.341 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.508 -11.744 4.902 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.930 -11.049 2.325 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.234 -11.488 2.305 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.763 -13.651 3.372 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.457 -13.212 3.453 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.861 -15.536 2.222 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.042 -15.390 0.471 1.00 0.00 H new ATOM 233 N THR A 19 -4.591 -8.745 3.491 1.00 0.00 N ATOM 234 CA THR A 19 -3.844 -7.502 3.345 1.00 0.00 C ATOM 235 C THR A 19 -3.422 -6.951 4.702 1.00 0.00 C ATOM 236 O THR A 19 -2.244 -6.679 4.933 1.00 0.00 O ATOM 237 CB THR A 19 -4.671 -6.433 2.605 1.00 0.00 C ATOM 238 OG1 THR A 19 -5.118 -6.946 1.345 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.850 -5.172 2.382 1.00 0.00 C ATOM 0 H THR A 19 -5.496 -8.751 3.020 1.00 0.00 H new ATOM 0 HA THR A 19 -2.956 -7.735 2.758 1.00 0.00 H new ATOM 0 HB THR A 19 -5.534 -6.181 3.222 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.865 -7.563 1.490 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.455 -4.432 1.858 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.535 -4.768 3.344 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.971 -5.411 1.784 1.00 0.00 H new ATOM 247 N ILE A 20 -4.391 -6.790 5.597 1.00 0.00 N ATOM 248 CA ILE A 20 -4.119 -6.274 6.933 1.00 0.00 C ATOM 249 C ILE A 20 -2.828 -6.858 7.495 1.00 0.00 C ATOM 250 O ILE A 20 -1.897 -6.125 7.828 1.00 0.00 O ATOM 251 CB ILE A 20 -5.275 -6.583 7.902 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.540 -5.835 7.477 1.00 0.00 C ATOM 253 CG2 ILE A 20 -4.886 -6.211 9.325 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.792 -6.324 8.171 1.00 0.00 C ATOM 0 H ILE A 20 -5.371 -7.009 5.421 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.015 -5.193 6.839 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.481 -7.653 7.870 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.411 -4.773 7.684 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.668 -5.937 6.399 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.713 -6.435 9.999 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.009 -6.785 9.624 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.657 -5.146 9.373 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.650 -5.749 7.822 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.945 -7.379 7.944 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.684 -6.197 9.248 1.00 0.00 H new ATOM 266 N GLU A 21 -2.779 -8.182 7.597 1.00 0.00 N ATOM 267 CA GLU A 21 -1.601 -8.865 8.119 1.00 0.00 C ATOM 268 C GLU A 21 -0.387 -8.611 7.230 1.00 0.00 C ATOM 269 O GLU A 21 0.689 -8.259 7.716 1.00 0.00 O ATOM 270 CB GLU A 21 -1.861 -10.369 8.227 1.00 0.00 C ATOM 271 CG GLU A 21 -2.459 -10.789 9.559 1.00 0.00 C ATOM 272 CD GLU A 21 -1.403 -11.060 10.613 1.00 0.00 C ATOM 273 OE1 GLU A 21 -0.289 -10.509 10.493 1.00 0.00 O ATOM 274 OE2 GLU A 21 -1.692 -11.825 11.558 1.00 0.00 O ATOM 0 H GLU A 21 -3.541 -8.803 7.325 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.393 -8.467 9.112 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.534 -10.671 7.425 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.923 -10.903 8.075 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.130 -10.007 9.915 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.062 -11.685 9.416 1.00 0.00 H new ATOM 281 N LEU A 22 -0.567 -8.791 5.927 1.00 0.00 N ATOM 282 CA LEU A 22 0.513 -8.582 4.969 1.00 0.00 C ATOM 283 C LEU A 22 1.253 -7.280 5.258 1.00 0.00 C ATOM 284 O LEU A 22 2.453 -7.170 5.009 1.00 0.00 O ATOM 285 CB LEU A 22 -0.041 -8.561 3.543 1.00 0.00 C ATOM 286 CG LEU A 22 -0.299 -9.926 2.903 1.00 0.00 C ATOM 287 CD1 LEU A 22 -0.975 -9.762 1.551 1.00 0.00 C ATOM 288 CD2 LEU A 22 1.002 -10.703 2.760 1.00 0.00 C ATOM 0 H LEU A 22 -1.451 -9.081 5.509 1.00 0.00 H new ATOM 0 HA LEU A 22 1.217 -9.408 5.067 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.976 -8.001 3.546 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.657 -8.012 2.911 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.966 -10.491 3.554 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.151 -10.743 1.111 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.927 -9.247 1.680 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.333 -9.178 0.892 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.799 -11.671 2.303 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.693 -10.142 2.131 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.447 -10.852 3.744 1.00 0.00 H new ATOM 300 N GLU A 23 0.529 -6.299 5.787 1.00 0.00 N ATOM 301 CA GLU A 23 1.119 -5.005 6.112 1.00 0.00 C ATOM 302 C GLU A 23 1.744 -5.026 7.503 1.00 0.00 C ATOM 303 O GLU A 23 2.915 -4.687 7.675 1.00 0.00 O ATOM 304 CB GLU A 23 0.060 -3.903 6.033 1.00 0.00 C ATOM 305 CG GLU A 23 -0.534 -3.728 4.646 1.00 0.00 C ATOM 306 CD GLU A 23 -0.999 -2.308 4.386 1.00 0.00 C ATOM 307 OE1 GLU A 23 -0.206 -1.372 4.622 1.00 0.00 O ATOM 308 OE2 GLU A 23 -2.154 -2.132 3.946 1.00 0.00 O ATOM 0 H GLU A 23 -0.466 -6.375 6.000 1.00 0.00 H new ATOM 0 HA GLU A 23 1.903 -4.799 5.384 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.741 -4.130 6.736 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.505 -2.960 6.350 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.209 -4.006 3.899 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.376 -4.410 4.527 1.00 0.00 H new ATOM 315 N LYS A 24 0.955 -5.427 8.494 1.00 0.00 N ATOM 316 CA LYS A 24 1.430 -5.494 9.871 1.00 0.00 C ATOM 317 C LYS A 24 2.744 -6.263 9.957 1.00 0.00 C ATOM 318 O LYS A 24 3.533 -6.063 10.881 1.00 0.00 O ATOM 319 CB LYS A 24 0.378 -6.159 10.763 1.00 0.00 C ATOM 320 CG LYS A 24 -0.921 -5.378 10.857 1.00 0.00 C ATOM 321 CD LYS A 24 -2.085 -6.278 11.237 1.00 0.00 C ATOM 322 CE LYS A 24 -2.059 -6.627 12.717 1.00 0.00 C ATOM 323 NZ LYS A 24 -3.162 -7.556 13.088 1.00 0.00 N ATOM 0 H LYS A 24 -0.017 -5.711 8.369 1.00 0.00 H new ATOM 0 HA LYS A 24 1.602 -4.476 10.219 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.165 -7.156 10.378 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.790 -6.285 11.764 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.817 -4.584 11.597 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.128 -4.898 9.901 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.025 -5.781 10.996 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.047 -7.193 10.646 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.101 -7.083 12.966 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.140 -5.714 13.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.109 -7.769 14.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.077 -7.111 12.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.071 -8.438 12.544 1.00 0.00 H new ATOM 337 N LYS A 25 2.975 -7.142 8.988 1.00 0.00 N ATOM 338 CA LYS A 25 4.195 -7.939 8.951 1.00 0.00 C ATOM 339 C LYS A 25 5.356 -7.132 8.378 1.00 0.00 C ATOM 340 O LYS A 25 6.389 -6.966 9.026 1.00 0.00 O ATOM 341 CB LYS A 25 3.978 -9.203 8.117 1.00 0.00 C ATOM 342 CG LYS A 25 5.101 -10.218 8.247 1.00 0.00 C ATOM 343 CD LYS A 25 5.191 -10.772 9.659 1.00 0.00 C ATOM 344 CE LYS A 25 6.038 -12.035 9.709 1.00 0.00 C ATOM 345 NZ LYS A 25 5.885 -12.754 11.004 1.00 0.00 N ATOM 0 H LYS A 25 2.332 -7.321 8.217 1.00 0.00 H new ATOM 0 HA LYS A 25 4.444 -8.224 9.973 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.040 -9.670 8.418 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.872 -8.923 7.069 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.937 -11.035 7.544 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.048 -9.751 7.977 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.620 -10.019 10.320 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.190 -10.989 10.030 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.753 -12.696 8.891 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.086 -11.776 9.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.478 -13.609 10.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.181 -12.132 11.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.889 -13.024 11.136 1.00 0.00 H new ATOM 359 N PHE A 26 5.177 -6.631 7.160 1.00 0.00 N ATOM 360 CA PHE A 26 6.210 -5.840 6.500 1.00 0.00 C ATOM 361 C PHE A 26 6.757 -4.768 7.438 1.00 0.00 C ATOM 362 O PHE A 26 7.965 -4.548 7.507 1.00 0.00 O ATOM 363 CB PHE A 26 5.651 -5.189 5.233 1.00 0.00 C ATOM 364 CG PHE A 26 6.451 -4.007 4.764 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.267 -2.759 5.337 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.386 -4.145 3.751 1.00 0.00 C ATOM 367 CE1 PHE A 26 7.001 -1.670 4.906 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.123 -3.059 3.317 1.00 0.00 C ATOM 369 CZ PHE A 26 7.931 -1.820 3.896 1.00 0.00 C ATOM 0 H PHE A 26 4.327 -6.758 6.610 1.00 0.00 H new ATOM 0 HA PHE A 26 7.026 -6.509 6.227 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.616 -5.933 4.437 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.625 -4.872 5.419 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.543 -2.636 6.129 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.541 -5.112 3.295 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.847 -0.702 5.359 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.848 -3.179 2.526 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.507 -0.970 3.560 1.00 0.00 H new ATOM 379 N GLU A 27 5.857 -4.104 8.156 1.00 0.00 N ATOM 380 CA GLU A 27 6.249 -3.054 9.089 1.00 0.00 C ATOM 381 C GLU A 27 7.305 -3.562 10.067 1.00 0.00 C ATOM 382 O GLU A 27 8.346 -2.932 10.258 1.00 0.00 O ATOM 383 CB GLU A 27 5.029 -2.542 9.858 1.00 0.00 C ATOM 384 CG GLU A 27 3.882 -2.109 8.961 1.00 0.00 C ATOM 385 CD GLU A 27 3.997 -0.661 8.525 1.00 0.00 C ATOM 386 OE1 GLU A 27 5.080 -0.272 8.040 1.00 0.00 O ATOM 387 OE2 GLU A 27 3.004 0.083 8.669 1.00 0.00 O ATOM 0 H GLU A 27 4.852 -4.274 8.110 1.00 0.00 H new ATOM 0 HA GLU A 27 6.677 -2.233 8.514 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.678 -3.326 10.529 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.330 -1.700 10.481 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.854 -2.749 8.079 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.939 -2.252 9.489 1.00 0.00 H new ATOM 394 N THR A 28 7.028 -4.705 10.686 1.00 0.00 N ATOM 395 CA THR A 28 7.951 -5.297 11.646 1.00 0.00 C ATOM 396 C THR A 28 9.178 -5.871 10.947 1.00 0.00 C ATOM 397 O THR A 28 10.248 -5.984 11.545 1.00 0.00 O ATOM 398 CB THR A 28 7.272 -6.412 12.464 1.00 0.00 C ATOM 399 OG1 THR A 28 6.767 -7.425 11.587 1.00 0.00 O ATOM 400 CG2 THR A 28 6.137 -5.850 13.306 1.00 0.00 C ATOM 0 H THR A 28 6.172 -5.239 10.540 1.00 0.00 H new ATOM 0 HA THR A 28 8.261 -4.499 12.320 1.00 0.00 H new ATOM 0 HB THR A 28 8.016 -6.848 13.131 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.873 -7.135 10.657 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.673 -6.656 13.875 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.530 -5.101 13.993 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.394 -5.391 12.655 1.00 0.00 H new ATOM 408 N GLN A 29 9.016 -6.231 9.678 1.00 0.00 N ATOM 409 CA GLN A 29 10.112 -6.794 8.898 1.00 0.00 C ATOM 410 C GLN A 29 9.894 -6.561 7.407 1.00 0.00 C ATOM 411 O GLN A 29 9.029 -7.183 6.790 1.00 0.00 O ATOM 412 CB GLN A 29 10.249 -8.291 9.178 1.00 0.00 C ATOM 413 CG GLN A 29 11.677 -8.803 9.066 1.00 0.00 C ATOM 414 CD GLN A 29 11.743 -10.292 8.790 1.00 0.00 C ATOM 415 OE1 GLN A 29 11.007 -11.079 9.386 1.00 0.00 O ATOM 416 NE2 GLN A 29 12.627 -10.687 7.881 1.00 0.00 N ATOM 0 H GLN A 29 8.137 -6.143 9.168 1.00 0.00 H new ATOM 0 HA GLN A 29 11.032 -6.291 9.195 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.874 -8.501 10.180 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.619 -8.842 8.480 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.190 -8.266 8.268 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.211 -8.585 9.991 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.217 -10.000 7.411 1.00 0.00 H new ATOM 0 HE22 GLN A 29 12.716 -11.677 7.653 1.00 0.00 H new ATOM 425 N LYS A 30 10.685 -5.661 6.831 1.00 0.00 N ATOM 426 CA LYS A 30 10.580 -5.346 5.412 1.00 0.00 C ATOM 427 C LYS A 30 10.606 -6.617 4.569 1.00 0.00 C ATOM 428 O LYS A 30 9.934 -6.705 3.541 1.00 0.00 O ATOM 429 CB LYS A 30 11.721 -4.418 4.989 1.00 0.00 C ATOM 430 CG LYS A 30 11.799 -3.139 5.804 1.00 0.00 C ATOM 431 CD LYS A 30 10.723 -2.148 5.390 1.00 0.00 C ATOM 432 CE LYS A 30 10.369 -1.203 6.527 1.00 0.00 C ATOM 433 NZ LYS A 30 9.754 -1.923 7.676 1.00 0.00 N ATOM 0 H LYS A 30 11.406 -5.137 7.327 1.00 0.00 H new ATOM 0 HA LYS A 30 9.628 -4.841 5.247 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.666 -4.954 5.078 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.598 -4.161 3.937 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.691 -3.374 6.863 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.782 -2.685 5.677 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.068 -1.572 4.531 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.831 -2.689 5.074 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.268 -0.685 6.862 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.679 -0.441 6.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.107 -1.284 8.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.224 -2.747 7.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.501 -2.242 8.326 1.00 0.00 H new ATOM 447 N TYR A 31 11.383 -7.599 5.011 1.00 0.00 N ATOM 448 CA TYR A 31 11.496 -8.865 4.297 1.00 0.00 C ATOM 449 C TYR A 31 11.138 -10.038 5.205 1.00 0.00 C ATOM 450 O TYR A 31 10.839 -9.855 6.386 1.00 0.00 O ATOM 451 CB TYR A 31 12.915 -9.043 3.752 1.00 0.00 C ATOM 452 CG TYR A 31 13.128 -8.404 2.399 1.00 0.00 C ATOM 453 CD1 TYR A 31 12.861 -7.056 2.195 1.00 0.00 C ATOM 454 CD2 TYR A 31 13.598 -9.148 1.324 1.00 0.00 C ATOM 455 CE1 TYR A 31 13.053 -6.468 0.959 1.00 0.00 C ATOM 456 CE2 TYR A 31 13.795 -8.569 0.085 1.00 0.00 C ATOM 457 CZ TYR A 31 13.521 -7.229 -0.092 1.00 0.00 C ATOM 458 OH TYR A 31 13.715 -6.647 -1.324 1.00 0.00 O ATOM 0 H TYR A 31 11.944 -7.543 5.861 1.00 0.00 H new ATOM 0 HA TYR A 31 10.793 -8.846 3.464 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.624 -8.616 4.462 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.137 -10.108 3.681 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.497 -6.457 3.017 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.813 -10.198 1.459 1.00 0.00 H new ATOM 0 HE1 TYR A 31 12.838 -5.419 0.817 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.161 -9.162 -0.740 1.00 0.00 H new ATOM 0 HH TYR A 31 14.049 -7.319 -1.954 1.00 0.00 H new ATOM 468 N LEU A 32 11.172 -11.242 4.646 1.00 0.00 N ATOM 469 CA LEU A 32 10.852 -12.447 5.404 1.00 0.00 C ATOM 470 C LEU A 32 11.589 -13.657 4.841 1.00 0.00 C ATOM 471 O LEU A 32 11.462 -13.979 3.660 1.00 0.00 O ATOM 472 CB LEU A 32 9.343 -12.700 5.384 1.00 0.00 C ATOM 473 CG LEU A 32 8.469 -11.591 5.971 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.049 -11.692 5.436 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.474 -11.655 7.491 1.00 0.00 C ATOM 0 H LEU A 32 11.418 -11.410 3.671 1.00 0.00 H new ATOM 0 HA LEU A 32 11.176 -12.295 6.434 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.037 -12.869 4.352 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.142 -13.621 5.931 1.00 0.00 H new ATOM 0 HG LEU A 32 8.883 -10.629 5.667 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.441 -10.895 5.864 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.061 -11.595 4.350 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.625 -12.658 5.709 1.00 0.00 H new ATOM 0 HD21 LEU A 32 7.847 -10.858 7.891 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.086 -12.620 7.816 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.493 -11.532 7.857 1.00 0.00 H new ATOM 487 N SER A 33 12.359 -14.324 5.695 1.00 0.00 N ATOM 488 CA SER A 33 13.119 -15.499 5.282 1.00 0.00 C ATOM 489 C SER A 33 12.190 -16.591 4.761 1.00 0.00 C ATOM 490 O SER A 33 11.013 -16.663 5.117 1.00 0.00 O ATOM 491 CB SER A 33 13.948 -16.033 6.452 1.00 0.00 C ATOM 492 OG SER A 33 14.516 -14.973 7.200 1.00 0.00 O ATOM 0 H SER A 33 12.473 -14.071 6.677 1.00 0.00 H new ATOM 0 HA SER A 33 13.790 -15.203 4.476 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.318 -16.643 7.100 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.739 -16.681 6.075 1.00 0.00 H new ATOM 0 HG SER A 33 15.039 -15.340 7.943 1.00 0.00 H new ATOM 498 N PRO A 34 12.730 -17.464 3.897 1.00 0.00 N ATOM 499 CA PRO A 34 11.968 -18.569 3.309 1.00 0.00 C ATOM 500 C PRO A 34 11.180 -19.351 4.354 1.00 0.00 C ATOM 501 O PRO A 34 10.012 -19.690 4.160 1.00 0.00 O ATOM 502 CB PRO A 34 13.051 -19.452 2.684 1.00 0.00 C ATOM 503 CG PRO A 34 14.180 -18.523 2.398 1.00 0.00 C ATOM 504 CD PRO A 34 14.126 -17.438 3.429 1.00 0.00 C ATOM 0 HA PRO A 34 11.222 -18.217 2.597 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.355 -20.247 3.365 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.693 -19.932 1.773 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.133 -19.050 2.442 1.00 0.00 H new ATOM 0 HG3 PRO A 34 14.092 -18.106 1.395 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.824 -17.626 4.244 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.387 -16.469 3.003 1.00 0.00 H new ATOM 512 N PRO A 35 11.831 -19.645 5.489 1.00 0.00 N ATOM 513 CA PRO A 35 11.209 -20.390 6.588 1.00 0.00 C ATOM 514 C PRO A 35 9.831 -19.847 6.950 1.00 0.00 C ATOM 515 O PRO A 35 8.891 -20.611 7.166 1.00 0.00 O ATOM 516 CB PRO A 35 12.185 -20.189 7.750 1.00 0.00 C ATOM 517 CG PRO A 35 13.502 -19.941 7.099 1.00 0.00 C ATOM 518 CD PRO A 35 13.224 -19.273 5.788 1.00 0.00 C ATOM 0 HA PRO A 35 11.043 -21.436 6.329 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.888 -19.347 8.376 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.221 -21.068 8.394 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.130 -19.310 7.728 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.040 -20.877 6.948 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.343 -18.192 5.858 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.905 -19.619 5.011 1.00 0.00 H new ATOM 526 N GLU A 36 9.719 -18.524 7.013 1.00 0.00 N ATOM 527 CA GLU A 36 8.455 -17.880 7.349 1.00 0.00 C ATOM 528 C GLU A 36 7.568 -17.745 6.115 1.00 0.00 C ATOM 529 O GLU A 36 6.494 -18.342 6.041 1.00 0.00 O ATOM 530 CB GLU A 36 8.707 -16.501 7.963 1.00 0.00 C ATOM 531 CG GLU A 36 9.809 -16.492 9.009 1.00 0.00 C ATOM 532 CD GLU A 36 9.291 -16.783 10.404 1.00 0.00 C ATOM 533 OE1 GLU A 36 8.882 -17.936 10.656 1.00 0.00 O ATOM 534 OE2 GLU A 36 9.294 -15.859 11.244 1.00 0.00 O ATOM 0 H GLU A 36 10.488 -17.878 6.836 1.00 0.00 H new ATOM 0 HA GLU A 36 7.940 -18.506 8.078 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.966 -15.801 7.169 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.784 -16.141 8.417 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.563 -17.233 8.743 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.302 -15.520 9.004 1.00 0.00 H new ATOM 541 N ARG A 37 8.025 -16.956 5.148 1.00 0.00 N ATOM 542 CA ARG A 37 7.274 -16.740 3.918 1.00 0.00 C ATOM 543 C ARG A 37 6.544 -18.013 3.497 1.00 0.00 C ATOM 544 O ARG A 37 5.412 -17.962 3.014 1.00 0.00 O ATOM 545 CB ARG A 37 8.208 -16.282 2.797 1.00 0.00 C ATOM 546 CG ARG A 37 7.501 -15.524 1.686 1.00 0.00 C ATOM 547 CD ARG A 37 8.379 -15.398 0.451 1.00 0.00 C ATOM 548 NE ARG A 37 8.555 -16.678 -0.229 1.00 0.00 N ATOM 549 CZ ARG A 37 9.365 -16.854 -1.267 1.00 0.00 C ATOM 550 NH1 ARG A 37 10.072 -15.837 -1.741 1.00 0.00 N ATOM 551 NH2 ARG A 37 9.471 -18.050 -1.832 1.00 0.00 N ATOM 0 H ARG A 37 8.913 -16.456 5.193 1.00 0.00 H new ATOM 0 HA ARG A 37 6.535 -15.961 4.106 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.986 -15.647 3.221 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.705 -17.154 2.371 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.576 -16.038 1.425 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.225 -14.531 2.040 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.934 -14.680 -0.238 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.354 -15.003 0.738 1.00 0.00 H new ATOM 0 HE ARG A 37 8.027 -17.481 0.112 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.995 -14.917 -1.308 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.693 -15.975 -2.538 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.930 -18.835 -1.469 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.093 -18.184 -2.629 1.00 0.00 H new ATOM 565 N LYS A 38 7.199 -19.154 3.683 1.00 0.00 N ATOM 566 CA LYS A 38 6.614 -20.440 3.324 1.00 0.00 C ATOM 567 C LYS A 38 5.378 -20.730 4.169 1.00 0.00 C ATOM 568 O LYS A 38 4.344 -21.151 3.650 1.00 0.00 O ATOM 569 CB LYS A 38 7.642 -21.559 3.504 1.00 0.00 C ATOM 570 CG LYS A 38 8.615 -21.683 2.344 1.00 0.00 C ATOM 571 CD LYS A 38 9.820 -22.530 2.716 1.00 0.00 C ATOM 572 CE LYS A 38 9.580 -24.003 2.418 1.00 0.00 C ATOM 573 NZ LYS A 38 9.672 -24.296 0.961 1.00 0.00 N ATOM 0 H LYS A 38 8.136 -19.214 4.081 1.00 0.00 H new ATOM 0 HA LYS A 38 6.314 -20.395 2.277 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.204 -21.381 4.421 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.117 -22.506 3.630 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.107 -22.127 1.488 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.947 -20.691 2.038 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.694 -22.184 2.164 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.042 -22.404 3.776 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.311 -24.606 2.957 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.595 -24.292 2.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.672 -25.325 0.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.857 -23.876 0.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.551 -23.892 0.580 1.00 0.00 H new ATOM 587 N ARG A 39 5.491 -20.502 5.474 1.00 0.00 N ATOM 588 CA ARG A 39 4.382 -20.739 6.390 1.00 0.00 C ATOM 589 C ARG A 39 3.299 -19.678 6.218 1.00 0.00 C ATOM 590 O ARG A 39 2.112 -19.997 6.129 1.00 0.00 O ATOM 591 CB ARG A 39 4.881 -20.744 7.836 1.00 0.00 C ATOM 592 CG ARG A 39 6.004 -21.736 8.090 1.00 0.00 C ATOM 593 CD ARG A 39 6.870 -21.309 9.265 1.00 0.00 C ATOM 594 NE ARG A 39 6.379 -21.848 10.531 1.00 0.00 N ATOM 595 CZ ARG A 39 5.430 -21.269 11.257 1.00 0.00 C ATOM 596 NH1 ARG A 39 4.872 -20.138 10.846 1.00 0.00 N ATOM 597 NH2 ARG A 39 5.037 -21.820 12.399 1.00 0.00 N ATOM 0 H ARG A 39 6.339 -20.153 5.920 1.00 0.00 H new ATOM 0 HA ARG A 39 3.952 -21.713 6.157 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.226 -19.743 8.096 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.047 -20.975 8.498 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.582 -22.722 8.287 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.621 -21.826 7.196 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.894 -21.644 9.101 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.896 -20.221 9.320 1.00 0.00 H new ATOM 0 HE ARG A 39 6.788 -22.717 10.876 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.172 -19.710 9.970 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.143 -19.696 11.406 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.464 -22.689 12.720 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.308 -21.374 12.956 1.00 0.00 H new ATOM 611 N LEU A 40 3.714 -18.417 6.172 1.00 0.00 N ATOM 612 CA LEU A 40 2.780 -17.309 6.011 1.00 0.00 C ATOM 613 C LEU A 40 1.816 -17.573 4.859 1.00 0.00 C ATOM 614 O LEU A 40 0.600 -17.464 5.017 1.00 0.00 O ATOM 615 CB LEU A 40 3.541 -16.005 5.766 1.00 0.00 C ATOM 616 CG LEU A 40 2.742 -14.715 5.957 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.365 -14.532 7.419 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.535 -13.518 5.454 1.00 0.00 C ATOM 0 H LEU A 40 4.692 -18.136 6.244 1.00 0.00 H new ATOM 0 HA LEU A 40 2.202 -17.217 6.931 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.401 -15.978 6.435 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.930 -16.020 4.748 1.00 0.00 H new ATOM 0 HG LEU A 40 1.824 -14.788 5.374 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.797 -13.609 7.536 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.757 -15.376 7.746 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.270 -14.480 8.024 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.951 -12.609 5.598 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.469 -13.441 6.010 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.753 -13.646 4.394 1.00 0.00 H new ATOM 630 N ALA A 41 2.367 -17.921 3.701 1.00 0.00 N ATOM 631 CA ALA A 41 1.556 -18.205 2.524 1.00 0.00 C ATOM 632 C ALA A 41 0.485 -19.245 2.832 1.00 0.00 C ATOM 633 O ALA A 41 -0.541 -19.315 2.155 1.00 0.00 O ATOM 634 CB ALA A 41 2.438 -18.677 1.377 1.00 0.00 C ATOM 0 H ALA A 41 3.372 -18.013 3.553 1.00 0.00 H new ATOM 0 HA ALA A 41 1.055 -17.283 2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.819 -18.886 0.504 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.162 -17.900 1.131 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.965 -19.584 1.673 1.00 0.00 H new ATOM 640 N LYS A 42 0.728 -20.052 3.859 1.00 0.00 N ATOM 641 CA LYS A 42 -0.215 -21.089 4.259 1.00 0.00 C ATOM 642 C LYS A 42 -1.194 -20.560 5.303 1.00 0.00 C ATOM 643 O LYS A 42 -2.326 -21.034 5.401 1.00 0.00 O ATOM 644 CB LYS A 42 0.533 -22.302 4.815 1.00 0.00 C ATOM 645 CG LYS A 42 -0.373 -23.325 5.478 1.00 0.00 C ATOM 646 CD LYS A 42 -1.107 -24.169 4.449 1.00 0.00 C ATOM 647 CE LYS A 42 -2.256 -24.941 5.079 1.00 0.00 C ATOM 648 NZ LYS A 42 -1.772 -26.101 5.878 1.00 0.00 N ATOM 0 H LYS A 42 1.572 -20.007 4.430 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.779 -21.392 3.377 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.079 -22.784 4.004 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.273 -21.961 5.539 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.219 -23.972 6.125 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.096 -22.814 6.114 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.490 -23.526 3.656 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.410 -24.867 3.985 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.834 -24.274 5.719 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.929 -25.294 4.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -2.585 -26.601 6.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -1.242 -26.750 5.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.150 -25.763 6.640 1.00 0.00 H new ATOM 662 N MET A 43 -0.751 -19.576 6.078 1.00 0.00 N ATOM 663 CA MET A 43 -1.590 -18.982 7.112 1.00 0.00 C ATOM 664 C MET A 43 -2.609 -18.024 6.502 1.00 0.00 C ATOM 665 O MET A 43 -3.791 -18.057 6.847 1.00 0.00 O ATOM 666 CB MET A 43 -0.728 -18.243 8.137 1.00 0.00 C ATOM 667 CG MET A 43 -1.523 -17.327 9.053 1.00 0.00 C ATOM 668 SD MET A 43 -0.760 -17.134 10.675 1.00 0.00 S ATOM 669 CE MET A 43 -0.061 -15.492 10.528 1.00 0.00 C ATOM 0 H MET A 43 0.184 -19.173 6.010 1.00 0.00 H new ATOM 0 HA MET A 43 -2.128 -19.786 7.614 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.193 -18.974 8.743 1.00 0.00 H new ATOM 0 HB3 MET A 43 0.023 -17.654 7.611 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.623 -16.348 8.584 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.530 -17.726 9.175 1.00 0.00 H new ATOM 0 HE1 MET A 43 0.792 -15.398 11.200 1.00 0.00 H new ATOM 0 HE2 MET A 43 0.266 -15.326 9.501 1.00 0.00 H new ATOM 0 HE3 MET A 43 -0.815 -14.751 10.793 1.00 0.00 H new ATOM 679 N LEU A 44 -2.144 -17.172 5.596 1.00 0.00 N ATOM 680 CA LEU A 44 -3.015 -16.204 4.938 1.00 0.00 C ATOM 681 C LEU A 44 -3.599 -16.782 3.653 1.00 0.00 C ATOM 682 O LEU A 44 -4.289 -16.088 2.907 1.00 0.00 O ATOM 683 CB LEU A 44 -2.242 -14.921 4.628 1.00 0.00 C ATOM 684 CG LEU A 44 -1.468 -14.305 5.794 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.441 -13.306 5.285 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.422 -13.640 6.775 1.00 0.00 C ATOM 0 H LEU A 44 -1.169 -17.131 5.300 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.836 -15.972 5.616 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.539 -15.130 3.822 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.946 -14.178 4.253 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.940 -15.103 6.316 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.100 -12.878 6.129 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.262 -13.812 4.623 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.947 -12.511 4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.854 -13.207 7.598 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.978 -12.854 6.265 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.118 -14.382 7.165 1.00 0.00 H new ATOM 698 N GLN A 45 -3.318 -18.057 3.403 1.00 0.00 N ATOM 699 CA GLN A 45 -3.818 -18.729 2.209 1.00 0.00 C ATOM 700 C GLN A 45 -3.260 -18.079 0.946 1.00 0.00 C ATOM 701 O GLN A 45 -3.903 -18.088 -0.105 1.00 0.00 O ATOM 702 CB GLN A 45 -5.347 -18.696 2.181 1.00 0.00 C ATOM 703 CG GLN A 45 -5.993 -19.837 2.950 1.00 0.00 C ATOM 704 CD GLN A 45 -7.499 -19.877 2.778 1.00 0.00 C ATOM 705 OE1 GLN A 45 -8.122 -18.876 2.421 1.00 0.00 O ATOM 706 NE2 GLN A 45 -8.093 -21.037 3.030 1.00 0.00 N ATOM 0 H GLN A 45 -2.747 -18.645 4.011 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.485 -19.767 2.240 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.690 -17.748 2.597 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.684 -18.730 1.145 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.567 -20.783 2.615 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.754 -19.738 4.009 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.538 -21.841 3.323 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.104 -21.124 2.930 1.00 0.00 H new ATOM 715 N LEU A 46 -2.062 -17.517 1.056 1.00 0.00 N ATOM 716 CA LEU A 46 -1.418 -16.862 -0.077 1.00 0.00 C ATOM 717 C LEU A 46 -0.309 -17.737 -0.653 1.00 0.00 C ATOM 718 O LEU A 46 -0.024 -18.816 -0.135 1.00 0.00 O ATOM 719 CB LEU A 46 -0.846 -15.508 0.348 1.00 0.00 C ATOM 720 CG LEU A 46 -1.834 -14.535 0.990 1.00 0.00 C ATOM 721 CD1 LEU A 46 -1.112 -13.292 1.488 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.929 -14.157 0.004 1.00 0.00 C ATOM 0 H LEU A 46 -1.517 -17.502 1.918 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.171 -16.705 -0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.032 -15.684 1.051 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.412 -15.028 -0.529 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.297 -15.029 1.844 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.832 -12.611 1.942 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.365 -13.577 2.229 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.621 -12.796 0.650 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.623 -13.464 0.479 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.483 -13.682 -0.870 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.466 -15.054 -0.304 1.00 0.00 H new ATOM 734 N SER A 47 0.314 -17.263 -1.727 1.00 0.00 N ATOM 735 CA SER A 47 1.391 -18.003 -2.375 1.00 0.00 C ATOM 736 C SER A 47 2.736 -17.320 -2.143 1.00 0.00 C ATOM 737 O SER A 47 2.829 -16.093 -2.147 1.00 0.00 O ATOM 738 CB SER A 47 1.122 -18.127 -3.876 1.00 0.00 C ATOM 739 OG SER A 47 -0.032 -18.910 -4.124 1.00 0.00 O ATOM 0 H SER A 47 0.092 -16.370 -2.167 1.00 0.00 H new ATOM 0 HA SER A 47 1.429 -19.000 -1.936 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.992 -17.135 -4.309 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.984 -18.578 -4.367 1.00 0.00 H new ATOM 0 HG SER A 47 -0.183 -18.973 -5.090 1.00 0.00 H new ATOM 745 N GLU A 48 3.774 -18.125 -1.940 1.00 0.00 N ATOM 746 CA GLU A 48 5.113 -17.598 -1.705 1.00 0.00 C ATOM 747 C GLU A 48 5.396 -16.405 -2.613 1.00 0.00 C ATOM 748 O GLU A 48 6.009 -15.423 -2.194 1.00 0.00 O ATOM 749 CB GLU A 48 6.162 -18.689 -1.935 1.00 0.00 C ATOM 750 CG GLU A 48 6.249 -19.698 -0.802 1.00 0.00 C ATOM 751 CD GLU A 48 7.034 -20.937 -1.184 1.00 0.00 C ATOM 752 OE1 GLU A 48 6.563 -21.693 -2.059 1.00 0.00 O ATOM 753 OE2 GLU A 48 8.121 -21.151 -0.607 1.00 0.00 O ATOM 0 H GLU A 48 3.714 -19.143 -1.934 1.00 0.00 H new ATOM 0 HA GLU A 48 5.167 -17.264 -0.669 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.930 -19.215 -2.861 1.00 0.00 H new ATOM 0 HB3 GLU A 48 7.137 -18.221 -2.069 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.717 -19.228 0.063 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.242 -19.989 -0.501 1.00 0.00 H new ATOM 760 N ARG A 49 4.946 -16.499 -3.860 1.00 0.00 N ATOM 761 CA ARG A 49 5.152 -15.430 -4.830 1.00 0.00 C ATOM 762 C ARG A 49 4.411 -14.164 -4.408 1.00 0.00 C ATOM 763 O ARG A 49 4.964 -13.066 -4.454 1.00 0.00 O ATOM 764 CB ARG A 49 4.682 -15.872 -6.216 1.00 0.00 C ATOM 765 CG ARG A 49 5.270 -15.048 -7.350 1.00 0.00 C ATOM 766 CD ARG A 49 6.758 -15.313 -7.517 1.00 0.00 C ATOM 767 NE ARG A 49 7.032 -16.708 -7.853 1.00 0.00 N ATOM 768 CZ ARG A 49 6.751 -17.248 -9.033 1.00 0.00 C ATOM 769 NH1 ARG A 49 6.191 -16.515 -9.986 1.00 0.00 N ATOM 770 NH2 ARG A 49 7.030 -18.525 -9.263 1.00 0.00 N ATOM 0 H ARG A 49 4.436 -17.305 -4.222 1.00 0.00 H new ATOM 0 HA ARG A 49 6.219 -15.210 -4.870 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.947 -16.919 -6.364 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.595 -15.810 -6.259 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.751 -15.283 -8.279 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.108 -13.988 -7.153 1.00 0.00 H new ATOM 0 HD2 ARG A 49 7.155 -14.667 -8.300 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.278 -15.053 -6.595 1.00 0.00 H new ATOM 0 HE ARG A 49 7.463 -17.299 -7.142 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.975 -15.533 -9.814 1.00 0.00 H new ATOM 0 HH12 ARG A 49 5.977 -16.933 -10.891 1.00 0.00 H new ATOM 0 HH21 ARG A 49 7.461 -19.092 -8.533 1.00 0.00 H new ATOM 0 HH22 ARG A 49 6.814 -18.939 -10.170 1.00 0.00 H new ATOM 784 N GLN A 50 3.157 -14.328 -3.999 1.00 0.00 N ATOM 785 CA GLN A 50 2.340 -13.198 -3.571 1.00 0.00 C ATOM 786 C GLN A 50 2.886 -12.589 -2.284 1.00 0.00 C ATOM 787 O GLN A 50 2.652 -11.416 -1.993 1.00 0.00 O ATOM 788 CB GLN A 50 0.890 -13.639 -3.367 1.00 0.00 C ATOM 789 CG GLN A 50 0.091 -13.723 -4.657 1.00 0.00 C ATOM 790 CD GLN A 50 -1.334 -14.186 -4.433 1.00 0.00 C ATOM 791 OE1 GLN A 50 -2.277 -13.399 -4.525 1.00 0.00 O ATOM 792 NE2 GLN A 50 -1.500 -15.470 -4.135 1.00 0.00 N ATOM 0 H GLN A 50 2.685 -15.231 -3.955 1.00 0.00 H new ATOM 0 HA GLN A 50 2.374 -12.439 -4.353 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.881 -14.614 -2.880 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.399 -12.940 -2.690 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.080 -12.744 -5.137 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.588 -14.409 -5.343 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.690 -16.087 -4.069 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.437 -15.839 -3.972 1.00 0.00 H new ATOM 801 N VAL A 51 3.613 -13.393 -1.516 1.00 0.00 N ATOM 802 CA VAL A 51 4.193 -12.933 -0.260 1.00 0.00 C ATOM 803 C VAL A 51 5.607 -12.403 -0.468 1.00 0.00 C ATOM 804 O VAL A 51 6.118 -11.630 0.342 1.00 0.00 O ATOM 805 CB VAL A 51 4.229 -14.061 0.788 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.764 -13.542 2.114 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.845 -14.669 0.964 1.00 0.00 C ATOM 0 H VAL A 51 3.815 -14.367 -1.742 1.00 0.00 H new ATOM 0 HA VAL A 51 3.556 -12.127 0.105 1.00 0.00 H new ATOM 0 HB VAL A 51 4.902 -14.841 0.433 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.782 -14.353 2.842 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.774 -13.158 1.973 1.00 0.00 H new ATOM 0 HG13 VAL A 51 4.119 -12.742 2.478 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.889 -15.464 1.708 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.149 -13.899 1.297 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.504 -15.080 0.014 1.00 0.00 H new ATOM 817 N LYS A 52 6.235 -12.824 -1.561 1.00 0.00 N ATOM 818 CA LYS A 52 7.591 -12.391 -1.879 1.00 0.00 C ATOM 819 C LYS A 52 7.572 -11.145 -2.760 1.00 0.00 C ATOM 820 O LYS A 52 8.493 -10.330 -2.721 1.00 0.00 O ATOM 821 CB LYS A 52 8.355 -13.514 -2.583 1.00 0.00 C ATOM 822 CG LYS A 52 8.214 -13.492 -4.095 1.00 0.00 C ATOM 823 CD LYS A 52 9.298 -12.649 -4.744 1.00 0.00 C ATOM 824 CE LYS A 52 9.588 -13.111 -6.164 1.00 0.00 C ATOM 825 NZ LYS A 52 10.469 -14.311 -6.188 1.00 0.00 N ATOM 0 H LYS A 52 5.827 -13.465 -2.242 1.00 0.00 H new ATOM 0 HA LYS A 52 8.096 -12.146 -0.944 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.411 -13.441 -2.324 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.000 -14.474 -2.208 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.264 -14.510 -4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.234 -13.097 -4.364 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.989 -11.604 -4.756 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.209 -12.705 -4.149 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.650 -13.339 -6.670 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.062 -12.302 -6.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.643 -14.594 -7.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.374 -14.086 -5.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.006 -15.092 -5.680 1.00 0.00 H new ATOM 839 N THR A 53 6.514 -11.004 -3.554 1.00 0.00 N ATOM 840 CA THR A 53 6.375 -9.858 -4.443 1.00 0.00 C ATOM 841 C THR A 53 5.797 -8.656 -3.706 1.00 0.00 C ATOM 842 O THR A 53 6.340 -7.553 -3.775 1.00 0.00 O ATOM 843 CB THR A 53 5.474 -10.188 -5.648 1.00 0.00 C ATOM 844 OG1 THR A 53 6.126 -11.133 -6.504 1.00 0.00 O ATOM 845 CG2 THR A 53 5.139 -8.930 -6.435 1.00 0.00 C ATOM 0 H THR A 53 5.742 -11.669 -3.599 1.00 0.00 H new ATOM 0 HA THR A 53 7.375 -9.614 -4.802 1.00 0.00 H new ATOM 0 HB THR A 53 4.546 -10.619 -5.272 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.000 -12.038 -6.149 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.502 -9.189 -7.281 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.616 -8.225 -5.789 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.059 -8.473 -6.800 1.00 0.00 H new ATOM 853 N TRP A 54 4.694 -8.875 -2.999 1.00 0.00 N ATOM 854 CA TRP A 54 4.043 -7.809 -2.247 1.00 0.00 C ATOM 855 C TRP A 54 5.056 -7.039 -1.407 1.00 0.00 C ATOM 856 O TRP A 54 5.227 -5.831 -1.575 1.00 0.00 O ATOM 857 CB TRP A 54 2.949 -8.385 -1.348 1.00 0.00 C ATOM 858 CG TRP A 54 2.068 -7.337 -0.737 1.00 0.00 C ATOM 859 CD1 TRP A 54 0.867 -6.896 -1.215 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.320 -6.599 0.463 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.358 -5.927 -0.385 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.230 -5.727 0.653 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.360 -6.590 1.397 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.153 -4.857 1.737 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.282 -5.726 2.472 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.185 -4.870 2.636 1.00 0.00 C ATOM 0 H TRP A 54 4.232 -9.782 -2.931 1.00 0.00 H new ATOM 0 HA TRP A 54 3.591 -7.119 -2.960 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.334 -9.071 -1.930 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.412 -8.969 -0.553 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.388 -7.256 -2.113 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.526 -5.436 -0.520 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.209 -7.247 1.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.309 -4.195 1.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.081 -5.710 3.199 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.153 -4.208 3.488 1.00 0.00 H new ATOM 877 N PHE A 55 5.726 -7.745 -0.501 1.00 0.00 N ATOM 878 CA PHE A 55 6.721 -7.126 0.366 1.00 0.00 C ATOM 879 C PHE A 55 7.757 -6.362 -0.453 1.00 0.00 C ATOM 880 O PHE A 55 7.922 -5.153 -0.291 1.00 0.00 O ATOM 881 CB PHE A 55 7.414 -8.190 1.221 1.00 0.00 C ATOM 882 CG PHE A 55 6.590 -8.651 2.388 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.462 -9.432 2.191 1.00 0.00 C ATOM 884 CD2 PHE A 55 6.942 -8.304 3.683 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.701 -9.859 3.263 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.185 -8.728 4.759 1.00 0.00 C ATOM 887 CZ PHE A 55 5.062 -9.506 4.549 1.00 0.00 C ATOM 0 H PHE A 55 5.598 -8.745 -0.349 1.00 0.00 H new ATOM 0 HA PHE A 55 6.209 -6.420 1.020 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.654 -9.049 0.594 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.359 -7.790 1.589 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.174 -9.710 1.188 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.818 -7.695 3.853 1.00 0.00 H new ATOM 0 HE1 PHE A 55 3.825 -10.468 3.095 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.471 -8.452 5.763 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.468 -9.837 5.388 1.00 0.00 H new