USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 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 25:sc= 0.0913 USER MOD Set 1.2: A 18 GLN : amide:sc= -1 K(o=-0.91,f=-2.5) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 19 THR OG1 : rot 78:sc= 1.25 USER MOD Single : A 24 LYS NZ :NH3+ -134:sc= -0.586 (180deg=-2.66!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 7:sc= 1.11 USER MOD Single : A 29 GLN : amide:sc= -3.47! C(o=-3.5!,f=-3.5!) USER MOD Single : A 30 LYS NZ :NH3+ -139:sc= 0.461 (180deg=-0.0759) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0178 USER MOD Single : A 38 LYS NZ :NH3+ 156:sc=-0.00991 (180deg=-0.482) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 144:sc= -0.0624 (180deg=-1.42!) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0.312 K(o=0.31,f=-5.4!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 82:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.169 -10.215 -0.077 1.00 0.00 N ATOM 180 CA SER A 15 -8.424 -9.946 0.615 1.00 0.00 C ATOM 181 C SER A 15 -8.230 -8.893 1.702 1.00 0.00 C ATOM 182 O SER A 15 -7.103 -8.531 2.037 1.00 0.00 O ATOM 183 CB SER A 15 -8.978 -11.233 1.230 1.00 0.00 C ATOM 184 OG SER A 15 -9.157 -12.233 0.242 1.00 0.00 O ATOM 0 HA SER A 15 -9.138 -9.563 -0.115 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.296 -11.595 1.999 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.930 -11.026 1.719 1.00 0.00 H new ATOM 0 HG SER A 15 -8.553 -12.061 -0.510 1.00 0.00 H new ATOM 190 N ASN A 16 -9.339 -8.405 2.249 1.00 0.00 N ATOM 191 CA ASN A 16 -9.292 -7.393 3.298 1.00 0.00 C ATOM 192 C ASN A 16 -8.331 -7.804 4.409 1.00 0.00 C ATOM 193 O ASN A 16 -7.337 -7.125 4.667 1.00 0.00 O ATOM 194 CB ASN A 16 -10.690 -7.163 3.876 1.00 0.00 C ATOM 195 CG ASN A 16 -11.504 -6.186 3.051 1.00 0.00 C ATOM 196 OD1 ASN A 16 -11.867 -6.471 1.909 1.00 0.00 O ATOM 197 ND2 ASN A 16 -11.796 -5.025 3.626 1.00 0.00 N ATOM 0 H ASN A 16 -10.280 -8.694 1.983 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.931 -6.464 2.856 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.218 -8.115 3.932 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.601 -6.787 4.895 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.341 -4.328 3.119 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.475 -4.831 4.574 1.00 0.00 H new ATOM 204 N ASP A 17 -8.634 -8.920 5.062 1.00 0.00 N ATOM 205 CA ASP A 17 -7.797 -9.424 6.144 1.00 0.00 C ATOM 206 C ASP A 17 -6.390 -9.736 5.643 1.00 0.00 C ATOM 207 O ASP A 17 -5.403 -9.249 6.193 1.00 0.00 O ATOM 208 CB ASP A 17 -8.421 -10.677 6.761 1.00 0.00 C ATOM 209 CG ASP A 17 -7.433 -11.464 7.598 1.00 0.00 C ATOM 210 OD1 ASP A 17 -7.021 -10.957 8.662 1.00 0.00 O ATOM 211 OD2 ASP A 17 -7.072 -12.588 7.190 1.00 0.00 O ATOM 0 H ASP A 17 -9.453 -9.493 4.861 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.728 -8.649 6.907 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.270 -10.389 7.381 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.809 -11.315 5.967 1.00 0.00 H new ATOM 216 N GLN A 18 -6.308 -10.552 4.597 1.00 0.00 N ATOM 217 CA GLN A 18 -5.021 -10.930 4.023 1.00 0.00 C ATOM 218 C GLN A 18 -4.085 -9.728 3.946 1.00 0.00 C ATOM 219 O GLN A 18 -2.941 -9.789 4.397 1.00 0.00 O ATOM 220 CB GLN A 18 -5.217 -11.529 2.629 1.00 0.00 C ATOM 221 CG GLN A 18 -5.461 -13.029 2.641 1.00 0.00 C ATOM 222 CD GLN A 18 -5.893 -13.561 1.288 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.982 -12.813 0.314 1.00 0.00 O ATOM 224 NE2 GLN A 18 -6.164 -14.859 1.221 1.00 0.00 N ATOM 0 H GLN A 18 -7.116 -10.964 4.130 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.568 -11.679 4.672 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.061 -11.036 2.146 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.335 -11.317 2.024 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.550 -13.539 2.954 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.227 -13.263 3.381 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.077 -15.442 2.054 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.459 -15.273 0.337 1.00 0.00 H new ATOM 233 N THR A 19 -4.579 -8.636 3.371 1.00 0.00 N ATOM 234 CA THR A 19 -3.786 -7.420 3.234 1.00 0.00 C ATOM 235 C THR A 19 -3.354 -6.889 4.595 1.00 0.00 C ATOM 236 O THR A 19 -2.177 -6.603 4.815 1.00 0.00 O ATOM 237 CB THR A 19 -4.569 -6.321 2.491 1.00 0.00 C ATOM 238 OG1 THR A 19 -5.134 -6.850 1.286 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.664 -5.144 2.158 1.00 0.00 C ATOM 0 H THR A 19 -5.524 -8.569 2.993 1.00 0.00 H new ATOM 0 HA THR A 19 -2.902 -7.682 2.653 1.00 0.00 H new ATOM 0 HB THR A 19 -5.369 -5.972 3.144 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.936 -7.370 1.502 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.238 -4.380 1.634 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.259 -4.725 3.079 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.846 -5.483 1.523 1.00 0.00 H new ATOM 247 N ILE A 20 -4.313 -6.759 5.506 1.00 0.00 N ATOM 248 CA ILE A 20 -4.029 -6.263 6.847 1.00 0.00 C ATOM 249 C ILE A 20 -2.757 -6.890 7.408 1.00 0.00 C ATOM 250 O ILE A 20 -1.813 -6.187 7.764 1.00 0.00 O ATOM 251 CB ILE A 20 -5.196 -6.548 7.811 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.414 -5.701 7.436 1.00 0.00 C ATOM 253 CG2 ILE A 20 -4.776 -6.275 9.247 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.654 -6.038 8.236 1.00 0.00 C ATOM 0 H ILE A 20 -5.292 -6.990 5.340 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.893 -5.185 6.762 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.469 -7.600 7.727 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.173 -4.648 7.581 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.628 -5.836 6.376 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.612 -6.481 9.916 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.935 -6.917 9.508 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.480 -5.231 9.347 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.478 -5.399 7.917 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.920 -7.082 8.072 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.458 -5.876 9.296 1.00 0.00 H new ATOM 266 N GLU A 21 -2.741 -8.218 7.481 1.00 0.00 N ATOM 267 CA GLU A 21 -1.583 -8.939 7.997 1.00 0.00 C ATOM 268 C GLU A 21 -0.352 -8.681 7.134 1.00 0.00 C ATOM 269 O GLU A 21 0.684 -8.232 7.628 1.00 0.00 O ATOM 270 CB GLU A 21 -1.874 -10.440 8.054 1.00 0.00 C ATOM 271 CG GLU A 21 -2.799 -10.839 9.191 1.00 0.00 C ATOM 272 CD GLU A 21 -2.556 -12.256 9.672 1.00 0.00 C ATOM 273 OE1 GLU A 21 -1.378 -12.661 9.754 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.545 -12.960 9.966 1.00 0.00 O ATOM 0 H GLU A 21 -3.515 -8.815 7.190 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.381 -8.576 9.005 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.319 -10.751 7.109 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.933 -10.980 8.156 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.664 -10.149 10.024 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.834 -10.743 8.863 1.00 0.00 H new ATOM 281 N LEU A 22 -0.471 -8.967 5.843 1.00 0.00 N ATOM 282 CA LEU A 22 0.632 -8.767 4.910 1.00 0.00 C ATOM 283 C LEU A 22 1.374 -7.469 5.214 1.00 0.00 C ATOM 284 O LEU A 22 2.560 -7.337 4.915 1.00 0.00 O ATOM 285 CB LEU A 22 0.112 -8.745 3.471 1.00 0.00 C ATOM 286 CG LEU A 22 -0.126 -10.109 2.823 1.00 0.00 C ATOM 287 CD1 LEU A 22 -0.797 -9.946 1.468 1.00 0.00 C ATOM 288 CD2 LEU A 22 1.185 -10.869 2.683 1.00 0.00 C ATOM 0 H LEU A 22 -1.321 -9.338 5.418 1.00 0.00 H new ATOM 0 HA LEU A 22 1.328 -9.598 5.026 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.825 -8.188 3.453 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.823 -8.193 2.857 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.790 -10.685 3.467 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.959 -10.927 1.022 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.756 -9.443 1.595 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.158 -9.351 0.815 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.996 -11.838 2.220 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.873 -10.297 2.060 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.626 -11.018 3.668 1.00 0.00 H new ATOM 300 N GLU A 23 0.667 -6.516 5.812 1.00 0.00 N ATOM 301 CA GLU A 23 1.260 -5.229 6.158 1.00 0.00 C ATOM 302 C GLU A 23 1.891 -5.277 7.547 1.00 0.00 C ATOM 303 O GLU A 23 3.106 -5.140 7.694 1.00 0.00 O ATOM 304 CB GLU A 23 0.202 -4.124 6.104 1.00 0.00 C ATOM 305 CG GLU A 23 -0.419 -3.943 4.730 1.00 0.00 C ATOM 306 CD GLU A 23 -0.866 -2.517 4.475 1.00 0.00 C ATOM 307 OE1 GLU A 23 -0.055 -1.593 4.694 1.00 0.00 O ATOM 308 OE2 GLU A 23 -2.027 -2.324 4.057 1.00 0.00 O ATOM 0 H GLU A 23 -0.316 -6.610 6.067 1.00 0.00 H new ATOM 0 HA GLU A 23 2.041 -5.010 5.430 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.586 -4.351 6.822 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.655 -3.183 6.415 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.303 -4.235 3.968 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.275 -4.611 4.631 1.00 0.00 H new ATOM 315 N LYS A 24 1.057 -5.472 8.563 1.00 0.00 N ATOM 316 CA LYS A 24 1.531 -5.538 9.940 1.00 0.00 C ATOM 317 C LYS A 24 2.837 -6.322 10.029 1.00 0.00 C ATOM 318 O LYS A 24 3.633 -6.120 10.946 1.00 0.00 O ATOM 319 CB LYS A 24 0.473 -6.187 10.834 1.00 0.00 C ATOM 320 CG LYS A 24 -0.858 -5.454 10.833 1.00 0.00 C ATOM 321 CD LYS A 24 -1.948 -6.277 11.498 1.00 0.00 C ATOM 322 CE LYS A 24 -1.778 -6.310 13.009 1.00 0.00 C ATOM 323 NZ LYS A 24 -0.763 -7.315 13.431 1.00 0.00 N ATOM 0 H LYS A 24 0.049 -5.587 8.458 1.00 0.00 H new ATOM 0 HA LYS A 24 1.714 -4.520 10.284 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.313 -7.214 10.506 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.852 -6.234 11.855 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.751 -4.502 11.353 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.148 -5.226 9.807 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.924 -5.859 11.250 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.928 -7.294 11.106 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.481 -5.323 13.363 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.735 -6.541 13.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.135 -7.871 14.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.551 -7.949 12.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.107 -6.827 13.726 1.00 0.00 H new ATOM 337 N LYS A 25 3.051 -7.216 9.070 1.00 0.00 N ATOM 338 CA LYS A 25 4.261 -8.029 9.037 1.00 0.00 C ATOM 339 C LYS A 25 5.439 -7.228 8.491 1.00 0.00 C ATOM 340 O LYS A 25 6.467 -7.087 9.153 1.00 0.00 O ATOM 341 CB LYS A 25 4.039 -9.278 8.181 1.00 0.00 C ATOM 342 CG LYS A 25 5.148 -10.308 8.309 1.00 0.00 C ATOM 343 CD LYS A 25 5.275 -10.816 9.735 1.00 0.00 C ATOM 344 CE LYS A 25 6.074 -12.109 9.797 1.00 0.00 C ATOM 345 NZ LYS A 25 5.773 -12.889 11.029 1.00 0.00 N ATOM 0 H LYS A 25 2.402 -7.396 8.304 1.00 0.00 H new ATOM 0 HA LYS A 25 4.492 -8.333 10.058 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.092 -9.739 8.464 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.949 -8.981 7.136 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.947 -11.145 7.640 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.094 -9.867 7.993 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.759 -10.058 10.351 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.282 -10.980 10.154 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.851 -12.716 8.920 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.139 -11.880 9.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.337 -13.763 11.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.009 -12.320 11.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.762 -13.130 11.049 1.00 0.00 H new ATOM 359 N PHE A 26 5.283 -6.706 7.279 1.00 0.00 N ATOM 360 CA PHE A 26 6.334 -5.919 6.644 1.00 0.00 C ATOM 361 C PHE A 26 6.890 -4.876 7.608 1.00 0.00 C ATOM 362 O PHE A 26 8.103 -4.696 7.712 1.00 0.00 O ATOM 363 CB PHE A 26 5.797 -5.232 5.386 1.00 0.00 C ATOM 364 CG PHE A 26 6.664 -4.107 4.901 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.694 -2.897 5.576 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.451 -4.258 3.770 1.00 0.00 C ATOM 367 CE1 PHE A 26 7.491 -1.859 5.132 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.250 -3.224 3.321 1.00 0.00 C ATOM 369 CZ PHE A 26 8.271 -2.023 4.003 1.00 0.00 C ATOM 0 H PHE A 26 4.439 -6.814 6.717 1.00 0.00 H new ATOM 0 HA PHE A 26 7.141 -6.596 6.364 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.698 -5.972 4.592 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.798 -4.848 5.590 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.087 -2.764 6.459 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.440 -5.195 3.233 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.504 -0.921 5.667 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.858 -3.355 2.438 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.896 -1.214 3.655 1.00 0.00 H new ATOM 379 N GLU A 27 5.994 -4.191 8.312 1.00 0.00 N ATOM 380 CA GLU A 27 6.395 -3.165 9.267 1.00 0.00 C ATOM 381 C GLU A 27 7.444 -3.703 10.235 1.00 0.00 C ATOM 382 O GLU A 27 8.473 -3.068 10.471 1.00 0.00 O ATOM 383 CB GLU A 27 5.179 -2.657 10.045 1.00 0.00 C ATOM 384 CG GLU A 27 3.968 -2.381 9.169 1.00 0.00 C ATOM 385 CD GLU A 27 4.314 -1.574 7.933 1.00 0.00 C ATOM 386 OE1 GLU A 27 5.146 -0.649 8.041 1.00 0.00 O ATOM 387 OE2 GLU A 27 3.753 -1.869 6.857 1.00 0.00 O ATOM 0 H GLU A 27 4.986 -4.328 8.239 1.00 0.00 H new ATOM 0 HA GLU A 27 6.832 -2.337 8.709 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.909 -3.393 10.802 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.452 -1.743 10.572 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.520 -3.327 8.867 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.218 -1.845 9.751 1.00 0.00 H new ATOM 394 N THR A 28 7.176 -4.879 10.795 1.00 0.00 N ATOM 395 CA THR A 28 8.094 -5.503 11.739 1.00 0.00 C ATOM 396 C THR A 28 9.339 -6.026 11.031 1.00 0.00 C ATOM 397 O THR A 28 10.405 -6.140 11.635 1.00 0.00 O ATOM 398 CB THR A 28 7.420 -6.664 12.495 1.00 0.00 C ATOM 399 OG1 THR A 28 6.820 -7.571 11.564 1.00 0.00 O ATOM 400 CG2 THR A 28 6.363 -6.142 13.456 1.00 0.00 C ATOM 0 H THR A 28 6.330 -5.418 10.611 1.00 0.00 H new ATOM 0 HA THR A 28 8.383 -4.733 12.455 1.00 0.00 H new ATOM 0 HB THR A 28 8.184 -7.187 13.070 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.067 -7.314 10.651 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.901 -6.980 13.978 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.828 -5.474 14.181 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.601 -5.597 12.898 1.00 0.00 H new ATOM 408 N GLN A 29 9.195 -6.344 9.749 1.00 0.00 N ATOM 409 CA GLN A 29 10.309 -6.856 8.959 1.00 0.00 C ATOM 410 C GLN A 29 10.068 -6.634 7.470 1.00 0.00 C ATOM 411 O GLN A 29 9.171 -7.235 6.879 1.00 0.00 O ATOM 412 CB GLN A 29 10.517 -8.345 9.238 1.00 0.00 C ATOM 413 CG GLN A 29 11.961 -8.796 9.090 1.00 0.00 C ATOM 414 CD GLN A 29 12.097 -10.305 9.023 1.00 0.00 C ATOM 415 OE1 GLN A 29 11.378 -11.035 9.706 1.00 0.00 O ATOM 416 NE2 GLN A 29 13.024 -10.780 8.199 1.00 0.00 N ATOM 0 H GLN A 29 8.318 -6.256 9.235 1.00 0.00 H new ATOM 0 HA GLN A 29 11.207 -6.311 9.248 1.00 0.00 H new ATOM 0 HB2 GLN A 29 10.178 -8.567 10.250 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.893 -8.924 8.558 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.384 -8.356 8.187 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.543 -8.419 9.931 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.597 -10.138 7.652 1.00 0.00 H new ATOM 0 HE22 GLN A 29 13.163 -11.787 8.113 1.00 0.00 H new ATOM 425 N LYS A 30 10.875 -5.766 6.868 1.00 0.00 N ATOM 426 CA LYS A 30 10.751 -5.465 5.447 1.00 0.00 C ATOM 427 C LYS A 30 10.867 -6.734 4.609 1.00 0.00 C ATOM 428 O LYS A 30 10.338 -6.808 3.500 1.00 0.00 O ATOM 429 CB LYS A 30 11.825 -4.461 5.022 1.00 0.00 C ATOM 430 CG LYS A 30 11.877 -3.219 5.896 1.00 0.00 C ATOM 431 CD LYS A 30 10.617 -2.382 5.751 1.00 0.00 C ATOM 432 CE LYS A 30 10.394 -1.495 6.966 1.00 0.00 C ATOM 433 NZ LYS A 30 9.671 -2.213 8.052 1.00 0.00 N ATOM 0 H LYS A 30 11.622 -5.259 7.343 1.00 0.00 H new ATOM 0 HA LYS A 30 9.766 -5.029 5.279 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.798 -4.952 5.044 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.642 -4.161 3.990 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.003 -3.512 6.938 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.746 -2.619 5.626 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.691 -1.764 4.856 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.757 -3.038 5.615 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.355 -1.144 7.340 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.825 -0.613 6.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.968 -1.577 8.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.190 -3.046 7.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.350 -2.518 8.778 1.00 0.00 H new ATOM 447 N TYR A 31 11.561 -7.731 5.147 1.00 0.00 N ATOM 448 CA TYR A 31 11.747 -8.997 4.448 1.00 0.00 C ATOM 449 C TYR A 31 11.422 -10.176 5.360 1.00 0.00 C ATOM 450 O TYR A 31 11.256 -10.013 6.570 1.00 0.00 O ATOM 451 CB TYR A 31 13.184 -9.115 3.936 1.00 0.00 C ATOM 452 CG TYR A 31 13.389 -8.518 2.562 1.00 0.00 C ATOM 453 CD1 TYR A 31 13.569 -7.151 2.397 1.00 0.00 C ATOM 454 CD2 TYR A 31 13.403 -9.323 1.429 1.00 0.00 C ATOM 455 CE1 TYR A 31 13.755 -6.601 1.143 1.00 0.00 C ATOM 456 CE2 TYR A 31 13.590 -8.782 0.172 1.00 0.00 C ATOM 457 CZ TYR A 31 13.765 -7.421 0.034 1.00 0.00 C ATOM 458 OH TYR A 31 13.952 -6.878 -1.216 1.00 0.00 O ATOM 0 H TYR A 31 12.004 -7.687 6.065 1.00 0.00 H new ATOM 0 HA TYR A 31 11.063 -9.018 3.600 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.853 -8.622 4.641 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.467 -10.167 3.911 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.564 -6.507 3.264 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.265 -10.389 1.533 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.892 -5.535 1.032 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.599 -9.421 -0.698 1.00 0.00 H new ATOM 0 HH TYR A 31 13.933 -7.591 -1.888 1.00 0.00 H new ATOM 468 N LEU A 32 11.332 -11.363 4.772 1.00 0.00 N ATOM 469 CA LEU A 32 11.027 -12.572 5.530 1.00 0.00 C ATOM 470 C LEU A 32 11.720 -13.786 4.921 1.00 0.00 C ATOM 471 O LEU A 32 11.556 -14.078 3.736 1.00 0.00 O ATOM 472 CB LEU A 32 9.515 -12.802 5.574 1.00 0.00 C ATOM 473 CG LEU A 32 8.681 -11.669 6.172 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.261 -11.708 5.629 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.675 -11.755 7.691 1.00 0.00 C ATOM 0 H LEU A 32 11.466 -11.515 3.772 1.00 0.00 H new ATOM 0 HA LEU A 32 11.398 -12.437 6.546 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.166 -12.986 4.558 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.322 -13.709 6.146 1.00 0.00 H new ATOM 0 HG LEU A 32 9.133 -10.720 5.884 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.682 -10.894 6.066 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.283 -11.597 4.545 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.799 -12.661 5.887 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.076 -10.941 8.099 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.248 -12.709 8.000 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.696 -11.677 8.064 1.00 0.00 H new ATOM 487 N SER A 33 12.494 -14.492 5.740 1.00 0.00 N ATOM 488 CA SER A 33 13.214 -15.674 5.282 1.00 0.00 C ATOM 489 C SER A 33 12.245 -16.734 4.767 1.00 0.00 C ATOM 490 O SER A 33 11.078 -16.787 5.156 1.00 0.00 O ATOM 491 CB SER A 33 14.064 -16.251 6.415 1.00 0.00 C ATOM 492 OG SER A 33 14.676 -15.219 7.170 1.00 0.00 O ATOM 0 H SER A 33 12.638 -14.265 6.724 1.00 0.00 H new ATOM 0 HA SER A 33 13.868 -15.376 4.463 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.440 -16.862 7.067 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.830 -16.907 6.001 1.00 0.00 H new ATOM 0 HG SER A 33 15.212 -15.614 7.889 1.00 0.00 H new ATOM 498 N PRO A 34 12.739 -17.600 3.870 1.00 0.00 N ATOM 499 CA PRO A 34 11.935 -18.676 3.282 1.00 0.00 C ATOM 500 C PRO A 34 11.161 -19.462 4.334 1.00 0.00 C ATOM 501 O PRO A 34 9.980 -19.771 4.169 1.00 0.00 O ATOM 502 CB PRO A 34 12.978 -19.570 2.607 1.00 0.00 C ATOM 503 CG PRO A 34 14.119 -18.660 2.306 1.00 0.00 C ATOM 504 CD PRO A 34 14.121 -17.596 3.360 1.00 0.00 C ATOM 0 HA PRO A 34 11.177 -18.292 2.599 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.284 -20.385 3.262 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.582 -20.023 1.698 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.061 -19.208 2.310 1.00 0.00 H new ATOM 0 HG3 PRO A 34 14.010 -18.220 1.315 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.839 -17.817 4.150 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.391 -16.624 2.946 1.00 0.00 H new ATOM 512 N PRO A 35 11.838 -19.794 5.443 1.00 0.00 N ATOM 513 CA PRO A 35 11.232 -20.548 6.545 1.00 0.00 C ATOM 514 C PRO A 35 9.878 -19.982 6.958 1.00 0.00 C ATOM 515 O PRO A 35 8.934 -20.730 7.211 1.00 0.00 O ATOM 516 CB PRO A 35 12.246 -20.393 7.680 1.00 0.00 C ATOM 517 CG PRO A 35 13.549 -20.160 6.996 1.00 0.00 C ATOM 518 CD PRO A 35 13.247 -19.459 5.707 1.00 0.00 C ATOM 0 HA PRO A 35 11.035 -21.584 6.271 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.986 -19.559 8.331 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.281 -21.286 8.304 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.209 -19.556 7.618 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.062 -21.104 6.811 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.392 -18.382 5.794 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.897 -19.804 4.903 1.00 0.00 H new ATOM 526 N GLU A 36 9.791 -18.657 7.025 1.00 0.00 N ATOM 527 CA GLU A 36 8.551 -17.992 7.409 1.00 0.00 C ATOM 528 C GLU A 36 7.632 -17.817 6.204 1.00 0.00 C ATOM 529 O GLU A 36 6.563 -18.423 6.132 1.00 0.00 O ATOM 530 CB GLU A 36 8.851 -16.630 8.039 1.00 0.00 C ATOM 531 CG GLU A 36 9.954 -16.671 9.082 1.00 0.00 C ATOM 532 CD GLU A 36 9.432 -16.980 10.472 1.00 0.00 C ATOM 533 OE1 GLU A 36 9.277 -18.177 10.794 1.00 0.00 O ATOM 534 OE2 GLU A 36 9.179 -16.026 11.237 1.00 0.00 O ATOM 0 H GLU A 36 10.563 -18.024 6.819 1.00 0.00 H new ATOM 0 HA GLU A 36 8.044 -18.619 8.142 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.132 -15.930 7.253 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.942 -16.244 8.499 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.689 -17.424 8.798 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.470 -15.711 9.097 1.00 0.00 H new ATOM 541 N ARG A 37 8.056 -16.983 5.260 1.00 0.00 N ATOM 542 CA ARG A 37 7.271 -16.726 4.059 1.00 0.00 C ATOM 543 C ARG A 37 6.517 -17.978 3.624 1.00 0.00 C ATOM 544 O ARG A 37 5.404 -17.897 3.102 1.00 0.00 O ATOM 545 CB ARG A 37 8.178 -16.244 2.925 1.00 0.00 C ATOM 546 CG ARG A 37 7.464 -15.377 1.901 1.00 0.00 C ATOM 547 CD ARG A 37 8.369 -15.045 0.724 1.00 0.00 C ATOM 548 NE ARG A 37 9.104 -16.215 0.252 1.00 0.00 N ATOM 549 CZ ARG A 37 10.260 -16.615 0.771 1.00 0.00 C ATOM 550 NH1 ARG A 37 10.808 -15.943 1.773 1.00 0.00 N ATOM 551 NH2 ARG A 37 10.868 -17.690 0.287 1.00 0.00 N ATOM 0 H ARG A 37 8.939 -16.474 5.304 1.00 0.00 H new ATOM 0 HA ARG A 37 6.544 -15.947 4.290 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.008 -15.680 3.350 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.606 -17.110 2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.574 -15.894 1.542 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.128 -14.455 2.375 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.769 -14.640 -0.091 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.075 -14.268 1.017 1.00 0.00 H new ATOM 0 HE ARG A 37 8.709 -16.755 -0.518 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.342 -15.116 2.148 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.695 -16.252 2.170 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.448 -18.210 -0.484 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.755 -17.997 0.686 1.00 0.00 H new ATOM 565 N LYS A 38 7.129 -19.137 3.841 1.00 0.00 N ATOM 566 CA LYS A 38 6.517 -20.408 3.473 1.00 0.00 C ATOM 567 C LYS A 38 5.253 -20.660 4.290 1.00 0.00 C ATOM 568 O LYS A 38 4.179 -20.888 3.734 1.00 0.00 O ATOM 569 CB LYS A 38 7.509 -21.555 3.681 1.00 0.00 C ATOM 570 CG LYS A 38 8.530 -21.686 2.565 1.00 0.00 C ATOM 571 CD LYS A 38 9.743 -22.485 3.010 1.00 0.00 C ATOM 572 CE LYS A 38 10.385 -23.220 1.843 1.00 0.00 C ATOM 573 NZ LYS A 38 10.431 -22.379 0.615 1.00 0.00 N ATOM 0 H LYS A 38 8.050 -19.222 4.271 1.00 0.00 H new ATOM 0 HA LYS A 38 6.244 -20.359 2.419 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.033 -21.405 4.625 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.957 -22.491 3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.069 -22.171 1.704 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.845 -20.694 2.241 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.473 -21.816 3.466 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.447 -23.203 3.775 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.397 -23.520 2.115 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.826 -24.133 1.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.195 -22.713 -0.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.522 -22.447 0.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.607 -21.389 0.879 1.00 0.00 H new ATOM 587 N ARG A 39 5.390 -20.616 5.611 1.00 0.00 N ATOM 588 CA ARG A 39 4.259 -20.839 6.504 1.00 0.00 C ATOM 589 C ARG A 39 3.212 -19.741 6.341 1.00 0.00 C ATOM 590 O ARG A 39 2.011 -20.011 6.314 1.00 0.00 O ATOM 591 CB ARG A 39 4.732 -20.896 7.957 1.00 0.00 C ATOM 592 CG ARG A 39 5.690 -22.042 8.241 1.00 0.00 C ATOM 593 CD ARG A 39 6.442 -21.829 9.546 1.00 0.00 C ATOM 594 NE ARG A 39 6.789 -23.092 10.190 1.00 0.00 N ATOM 595 CZ ARG A 39 5.888 -23.959 10.642 1.00 0.00 C ATOM 596 NH1 ARG A 39 4.594 -23.699 10.519 1.00 0.00 N ATOM 597 NH2 ARG A 39 6.283 -25.088 11.217 1.00 0.00 N ATOM 0 H ARG A 39 6.273 -20.428 6.087 1.00 0.00 H new ATOM 0 HA ARG A 39 3.803 -21.793 6.240 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.220 -19.955 8.208 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.864 -20.989 8.610 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.135 -22.979 8.289 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.402 -22.135 7.421 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.351 -21.259 9.352 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.831 -21.233 10.223 1.00 0.00 H new ATOM 0 HE ARG A 39 7.777 -23.322 10.299 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.288 -22.832 10.077 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.905 -24.366 10.866 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.278 -25.291 11.312 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.592 -25.753 11.564 1.00 0.00 H new ATOM 611 N LEU A 40 3.676 -18.501 6.233 1.00 0.00 N ATOM 612 CA LEU A 40 2.781 -17.360 6.073 1.00 0.00 C ATOM 613 C LEU A 40 1.803 -17.592 4.926 1.00 0.00 C ATOM 614 O LEU A 40 0.589 -17.491 5.103 1.00 0.00 O ATOM 615 CB LEU A 40 3.588 -16.085 5.820 1.00 0.00 C ATOM 616 CG LEU A 40 2.864 -14.767 6.096 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.579 -14.616 7.582 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.684 -13.591 5.586 1.00 0.00 C ATOM 0 H LEU A 40 4.667 -18.260 6.253 1.00 0.00 H new ATOM 0 HA LEU A 40 2.211 -17.245 6.995 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.486 -16.119 6.437 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.915 -16.086 4.780 1.00 0.00 H new ATOM 0 HG LEU A 40 1.913 -14.779 5.564 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.063 -13.672 7.760 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.951 -15.441 7.918 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.518 -14.626 8.135 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.153 -12.661 5.791 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.651 -13.576 6.090 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.836 -13.692 4.511 1.00 0.00 H new ATOM 630 N ALA A 41 2.339 -17.906 3.752 1.00 0.00 N ATOM 631 CA ALA A 41 1.513 -18.157 2.577 1.00 0.00 C ATOM 632 C ALA A 41 0.432 -19.190 2.877 1.00 0.00 C ATOM 633 O ALA A 41 -0.592 -19.249 2.195 1.00 0.00 O ATOM 634 CB ALA A 41 2.378 -18.618 1.413 1.00 0.00 C ATOM 0 H ALA A 41 3.342 -17.993 3.589 1.00 0.00 H new ATOM 0 HA ALA A 41 1.021 -17.224 2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.749 -18.802 0.542 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.110 -17.846 1.175 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.896 -19.537 1.686 1.00 0.00 H new ATOM 640 N LYS A 42 0.666 -20.005 3.900 1.00 0.00 N ATOM 641 CA LYS A 42 -0.288 -21.036 4.292 1.00 0.00 C ATOM 642 C LYS A 42 -1.246 -20.514 5.357 1.00 0.00 C ATOM 643 O LYS A 42 -2.366 -21.006 5.492 1.00 0.00 O ATOM 644 CB LYS A 42 0.451 -22.270 4.815 1.00 0.00 C ATOM 645 CG LYS A 42 -0.472 -23.337 5.378 1.00 0.00 C ATOM 646 CD LYS A 42 -1.186 -24.097 4.274 1.00 0.00 C ATOM 647 CE LYS A 42 -2.254 -25.023 4.835 1.00 0.00 C ATOM 648 NZ LYS A 42 -3.113 -25.594 3.760 1.00 0.00 N ATOM 0 H LYS A 42 1.509 -19.971 4.473 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.868 -21.313 3.412 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.040 -22.701 4.005 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.152 -21.962 5.590 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.105 -24.034 5.986 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.207 -22.873 6.036 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.643 -23.390 3.581 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.462 -24.679 3.704 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.778 -25.833 5.389 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.875 -24.474 5.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.828 -26.220 4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.587 -24.823 3.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -2.524 -26.139 3.098 1.00 0.00 H new ATOM 662 N MET A 43 -0.800 -19.514 6.110 1.00 0.00 N ATOM 663 CA MET A 43 -1.620 -18.924 7.162 1.00 0.00 C ATOM 664 C MET A 43 -2.651 -17.966 6.574 1.00 0.00 C ATOM 665 O MET A 43 -3.822 -17.986 6.957 1.00 0.00 O ATOM 666 CB MET A 43 -0.739 -18.187 8.172 1.00 0.00 C ATOM 667 CG MET A 43 -1.506 -17.207 9.046 1.00 0.00 C ATOM 668 SD MET A 43 -0.749 -16.982 10.667 1.00 0.00 S ATOM 669 CE MET A 43 0.443 -15.694 10.308 1.00 0.00 C ATOM 0 H MET A 43 0.125 -19.095 6.011 1.00 0.00 H new ATOM 0 HA MET A 43 -2.148 -19.730 7.672 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.242 -18.918 8.810 1.00 0.00 H new ATOM 0 HB3 MET A 43 0.042 -17.648 7.636 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.564 -16.243 8.540 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.528 -17.563 9.173 1.00 0.00 H new ATOM 0 HE1 MET A 43 0.521 -15.022 11.163 1.00 0.00 H new ATOM 0 HE2 MET A 43 1.416 -16.144 10.110 1.00 0.00 H new ATOM 0 HE3 MET A 43 0.118 -15.131 9.433 1.00 0.00 H new ATOM 679 N LEU A 44 -2.209 -17.128 5.643 1.00 0.00 N ATOM 680 CA LEU A 44 -3.094 -16.161 5.002 1.00 0.00 C ATOM 681 C LEU A 44 -3.714 -16.745 3.736 1.00 0.00 C ATOM 682 O LEU A 44 -4.491 -16.081 3.052 1.00 0.00 O ATOM 683 CB LEU A 44 -2.326 -14.882 4.664 1.00 0.00 C ATOM 684 CG LEU A 44 -1.545 -14.245 5.814 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.534 -13.242 5.281 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.494 -13.577 6.798 1.00 0.00 C ATOM 0 H LEU A 44 -1.244 -17.098 5.315 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.896 -15.922 5.700 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.628 -15.104 3.856 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.034 -14.147 4.281 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.004 -15.031 6.340 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.012 -12.799 6.114 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.166 -13.749 4.616 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.054 -12.458 4.730 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.921 -13.129 7.610 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.063 -12.802 6.285 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.179 -14.321 7.205 1.00 0.00 H new ATOM 698 N GLN A 45 -3.365 -17.991 3.434 1.00 0.00 N ATOM 699 CA GLN A 45 -3.888 -18.665 2.251 1.00 0.00 C ATOM 700 C GLN A 45 -3.369 -18.008 0.976 1.00 0.00 C ATOM 701 O GLN A 45 -4.091 -17.897 -0.016 1.00 0.00 O ATOM 702 CB GLN A 45 -5.417 -18.646 2.263 1.00 0.00 C ATOM 703 CG GLN A 45 -6.022 -19.136 3.568 1.00 0.00 C ATOM 704 CD GLN A 45 -7.530 -19.278 3.496 1.00 0.00 C ATOM 705 OE1 GLN A 45 -8.110 -19.319 2.411 1.00 0.00 O ATOM 706 NE2 GLN A 45 -8.173 -19.354 4.655 1.00 0.00 N ATOM 0 H GLN A 45 -2.723 -18.554 3.991 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.544 -19.699 2.270 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.761 -17.629 2.072 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.786 -19.266 1.446 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.582 -20.099 3.829 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.764 -18.441 4.367 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.652 -19.316 5.531 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.188 -19.451 4.670 1.00 0.00 H new ATOM 715 N LEU A 46 -2.114 -17.573 1.009 1.00 0.00 N ATOM 716 CA LEU A 46 -1.498 -16.926 -0.144 1.00 0.00 C ATOM 717 C LEU A 46 -0.379 -17.789 -0.719 1.00 0.00 C ATOM 718 O LEU A 46 -0.115 -18.887 -0.230 1.00 0.00 O ATOM 719 CB LEU A 46 -0.948 -15.554 0.250 1.00 0.00 C ATOM 720 CG LEU A 46 -1.954 -14.578 0.860 1.00 0.00 C ATOM 721 CD1 LEU A 46 -1.234 -13.408 1.512 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.928 -14.083 -0.199 1.00 0.00 C ATOM 0 H LEU A 46 -1.503 -17.657 1.822 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.263 -16.798 -0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.137 -15.701 0.963 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.514 -15.091 -0.636 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.521 -15.104 1.628 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.966 -12.724 1.941 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.578 -13.778 2.300 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.641 -12.883 0.763 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.636 -13.389 0.254 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.377 -13.574 -0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.469 -14.930 -0.620 1.00 0.00 H new ATOM 734 N SER A 47 0.276 -17.283 -1.759 1.00 0.00 N ATOM 735 CA SER A 47 1.366 -18.008 -2.402 1.00 0.00 C ATOM 736 C SER A 47 2.710 -17.360 -2.087 1.00 0.00 C ATOM 737 O SER A 47 2.798 -16.146 -1.905 1.00 0.00 O ATOM 738 CB SER A 47 1.152 -18.055 -3.916 1.00 0.00 C ATOM 739 OG SER A 47 0.214 -19.058 -4.268 1.00 0.00 O ATOM 0 H SER A 47 0.071 -16.374 -2.174 1.00 0.00 H new ATOM 0 HA SER A 47 1.373 -19.026 -2.011 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.800 -17.085 -4.267 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.101 -18.250 -4.415 1.00 0.00 H new ATOM 0 HG SER A 47 0.094 -19.066 -5.241 1.00 0.00 H new ATOM 745 N GLU A 48 3.755 -18.180 -2.024 1.00 0.00 N ATOM 746 CA GLU A 48 5.095 -17.686 -1.729 1.00 0.00 C ATOM 747 C GLU A 48 5.419 -16.455 -2.570 1.00 0.00 C ATOM 748 O GLU A 48 5.956 -15.469 -2.065 1.00 0.00 O ATOM 749 CB GLU A 48 6.134 -18.780 -1.987 1.00 0.00 C ATOM 750 CG GLU A 48 6.281 -19.763 -0.837 1.00 0.00 C ATOM 751 CD GLU A 48 7.111 -20.976 -1.209 1.00 0.00 C ATOM 752 OE1 GLU A 48 8.349 -20.841 -1.299 1.00 0.00 O ATOM 753 OE2 GLU A 48 6.523 -22.059 -1.411 1.00 0.00 O ATOM 0 H GLU A 48 3.699 -19.188 -2.173 1.00 0.00 H new ATOM 0 HA GLU A 48 5.127 -17.405 -0.676 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.857 -19.327 -2.888 1.00 0.00 H new ATOM 0 HB3 GLU A 48 7.100 -18.314 -2.181 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.743 -19.258 0.011 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.292 -20.089 -0.514 1.00 0.00 H new ATOM 760 N ARG A 49 5.088 -16.520 -3.856 1.00 0.00 N ATOM 761 CA ARG A 49 5.344 -15.412 -4.768 1.00 0.00 C ATOM 762 C ARG A 49 4.544 -14.178 -4.363 1.00 0.00 C ATOM 763 O ARG A 49 5.014 -13.049 -4.501 1.00 0.00 O ATOM 764 CB ARG A 49 4.994 -15.812 -6.202 1.00 0.00 C ATOM 765 CG ARG A 49 3.555 -15.508 -6.585 1.00 0.00 C ATOM 766 CD ARG A 49 3.112 -16.328 -7.787 1.00 0.00 C ATOM 767 NE ARG A 49 2.795 -17.706 -7.422 1.00 0.00 N ATOM 768 CZ ARG A 49 2.720 -18.699 -8.301 1.00 0.00 C ATOM 769 NH1 ARG A 49 2.939 -18.469 -9.588 1.00 0.00 N ATOM 770 NH2 ARG A 49 2.427 -19.927 -7.892 1.00 0.00 N ATOM 0 H ARG A 49 4.642 -17.328 -4.289 1.00 0.00 H new ATOM 0 HA ARG A 49 6.405 -15.169 -4.715 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.662 -15.291 -6.889 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.177 -16.879 -6.327 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.900 -15.718 -5.739 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.454 -14.446 -6.811 1.00 0.00 H new ATOM 0 HD2 ARG A 49 2.237 -15.863 -8.241 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.901 -16.324 -8.539 1.00 0.00 H new ATOM 0 HE ARG A 49 2.622 -17.917 -6.439 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.166 -17.527 -9.906 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.881 -19.234 -10.260 1.00 0.00 H new ATOM 0 HH21 ARG A 49 2.259 -20.109 -6.902 1.00 0.00 H new ATOM 0 HH22 ARG A 49 2.369 -20.689 -8.567 1.00 0.00 H new ATOM 784 N GLN A 50 3.333 -14.402 -3.862 1.00 0.00 N ATOM 785 CA GLN A 50 2.468 -13.308 -3.438 1.00 0.00 C ATOM 786 C GLN A 50 3.038 -12.608 -2.209 1.00 0.00 C ATOM 787 O GLN A 50 2.915 -11.392 -2.062 1.00 0.00 O ATOM 788 CB GLN A 50 1.062 -13.830 -3.136 1.00 0.00 C ATOM 789 CG GLN A 50 0.150 -13.860 -4.352 1.00 0.00 C ATOM 790 CD GLN A 50 -1.172 -14.548 -4.073 1.00 0.00 C ATOM 791 OE1 GLN A 50 -1.206 -15.705 -3.654 1.00 0.00 O ATOM 792 NE2 GLN A 50 -2.270 -13.838 -4.305 1.00 0.00 N ATOM 0 H GLN A 50 2.929 -15.331 -3.740 1.00 0.00 H new ATOM 0 HA GLN A 50 2.413 -12.585 -4.252 1.00 0.00 H new ATOM 0 HB2 GLN A 50 1.138 -14.836 -2.724 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.608 -13.204 -2.367 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.039 -12.839 -4.685 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.657 -14.373 -5.169 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.195 -12.882 -4.652 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.188 -14.249 -4.136 1.00 0.00 H new ATOM 801 N VAL A 51 3.661 -13.383 -1.328 1.00 0.00 N ATOM 802 CA VAL A 51 4.251 -12.837 -0.111 1.00 0.00 C ATOM 803 C VAL A 51 5.656 -12.307 -0.372 1.00 0.00 C ATOM 804 O VAL A 51 6.165 -11.470 0.374 1.00 0.00 O ATOM 805 CB VAL A 51 4.313 -13.895 1.006 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.653 -13.245 2.339 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.997 -14.654 1.094 1.00 0.00 C ATOM 0 H VAL A 51 3.771 -14.392 -1.434 1.00 0.00 H new ATOM 0 HA VAL A 51 3.610 -12.016 0.211 1.00 0.00 H new ATOM 0 HB VAL A 51 5.102 -14.607 0.765 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.692 -14.008 3.116 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.622 -12.751 2.266 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.889 -12.510 2.591 1.00 0.00 H new ATOM 0 HG21 VAL A 51 3.058 -15.398 1.888 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.188 -13.956 1.312 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.800 -15.152 0.145 1.00 0.00 H new ATOM 817 N LYS A 52 6.280 -12.799 -1.437 1.00 0.00 N ATOM 818 CA LYS A 52 7.627 -12.374 -1.800 1.00 0.00 C ATOM 819 C LYS A 52 7.585 -11.166 -2.730 1.00 0.00 C ATOM 820 O LYS A 52 8.516 -10.361 -2.763 1.00 0.00 O ATOM 821 CB LYS A 52 8.382 -13.523 -2.472 1.00 0.00 C ATOM 822 CG LYS A 52 8.215 -13.560 -3.981 1.00 0.00 C ATOM 823 CD LYS A 52 9.270 -12.718 -4.680 1.00 0.00 C ATOM 824 CE LYS A 52 9.576 -13.251 -6.071 1.00 0.00 C ATOM 825 NZ LYS A 52 10.719 -12.533 -6.701 1.00 0.00 N ATOM 0 H LYS A 52 5.874 -13.493 -2.064 1.00 0.00 H new ATOM 0 HA LYS A 52 8.149 -12.088 -0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.442 -13.438 -2.234 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.036 -14.468 -2.053 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.281 -14.591 -4.330 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.223 -13.196 -4.247 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.925 -11.687 -4.752 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.183 -12.708 -4.084 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.805 -14.315 -6.010 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.692 -13.150 -6.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.896 -12.925 -7.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.491 -11.522 -6.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.569 -12.650 -6.113 1.00 0.00 H new ATOM 839 N THR A 53 6.497 -11.044 -3.485 1.00 0.00 N ATOM 840 CA THR A 53 6.333 -9.934 -4.416 1.00 0.00 C ATOM 841 C THR A 53 5.757 -8.710 -3.714 1.00 0.00 C ATOM 842 O THR A 53 6.225 -7.589 -3.917 1.00 0.00 O ATOM 843 CB THR A 53 5.416 -10.318 -5.592 1.00 0.00 C ATOM 844 OG1 THR A 53 5.992 -11.402 -6.329 1.00 0.00 O ATOM 845 CG2 THR A 53 5.195 -9.130 -6.516 1.00 0.00 C ATOM 0 H THR A 53 5.716 -11.700 -3.470 1.00 0.00 H new ATOM 0 HA THR A 53 7.324 -9.695 -4.802 1.00 0.00 H new ATOM 0 HB THR A 53 4.452 -10.627 -5.187 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.782 -12.249 -5.883 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.544 -9.425 -7.339 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.729 -8.317 -5.959 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.153 -8.795 -6.913 1.00 0.00 H new ATOM 853 N TRP A 54 4.739 -8.930 -2.890 1.00 0.00 N ATOM 854 CA TRP A 54 4.099 -7.843 -2.158 1.00 0.00 C ATOM 855 C TRP A 54 5.122 -7.060 -1.342 1.00 0.00 C ATOM 856 O TRP A 54 5.292 -5.856 -1.533 1.00 0.00 O ATOM 857 CB TRP A 54 3.008 -8.393 -1.239 1.00 0.00 C ATOM 858 CG TRP A 54 2.148 -7.326 -0.633 1.00 0.00 C ATOM 859 CD1 TRP A 54 0.965 -6.850 -1.123 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.405 -6.600 0.574 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.471 -5.873 -0.293 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.336 -5.701 0.756 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.433 -6.623 1.520 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.268 -4.835 1.844 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.365 -5.763 2.599 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.289 -4.879 2.755 1.00 0.00 C ATOM 0 H TRP A 54 4.339 -9.851 -2.712 1.00 0.00 H new ATOM 0 HA TRP A 54 3.646 -7.167 -2.883 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.378 -9.079 -1.805 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.473 -8.972 -0.441 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.488 -7.192 -2.030 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.399 -5.359 -0.435 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.266 -7.301 1.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.439 -4.153 1.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.155 -5.772 3.335 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.265 -4.220 3.610 1.00 0.00 H new ATOM 877 N PHE A 55 5.800 -7.751 -0.432 1.00 0.00 N ATOM 878 CA PHE A 55 6.806 -7.119 0.414 1.00 0.00 C ATOM 879 C PHE A 55 7.791 -6.309 -0.424 1.00 0.00 C ATOM 880 O PHE A 55 8.141 -5.183 -0.072 1.00 0.00 O ATOM 881 CB PHE A 55 7.559 -8.177 1.224 1.00 0.00 C ATOM 882 CG PHE A 55 6.816 -8.637 2.445 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.633 -9.348 2.326 1.00 0.00 C ATOM 884 CD2 PHE A 55 7.301 -8.359 3.713 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.946 -9.773 3.447 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.620 -8.783 4.839 1.00 0.00 C ATOM 887 CZ PHE A 55 5.440 -9.490 4.706 1.00 0.00 C ATOM 0 H PHE A 55 5.671 -8.748 -0.261 1.00 0.00 H new ATOM 0 HA PHE A 55 6.295 -6.442 1.098 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.760 -9.037 0.585 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.525 -7.772 1.527 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.243 -9.573 1.344 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.221 -7.805 3.823 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.024 -10.326 3.339 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.010 -8.562 5.822 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.905 -9.821 5.584 1.00 0.00 H new