USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=9 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 Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.744 K(o=-0.74,f=-3.8!) USER MOD Single : A 18 GLN : amide:sc= -3.4! C(o=-3.4!,f=-5.7!) USER MOD Single : A 19 THR OG1 : rot 75:sc= 0.0568 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc=-0.00584 (180deg=-0.00584) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -2:sc= 1 USER MOD Single : A 29 GLN : amide:sc= -3.67! C(o=-3.7!,f=-4.2!) USER MOD Single : A 30 LYS NZ :NH3+ -145:sc= 1.01 (180deg=0.155) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0166 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl -119:sc= -0.0683 (180deg=-0.946) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 89:sc= 0.094 USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.185 -10.474 -0.055 1.00 0.00 N ATOM 180 CA SER A 15 -8.402 -10.356 0.741 1.00 0.00 C ATOM 181 C SER A 15 -8.269 -9.240 1.773 1.00 0.00 C ATOM 182 O SER A 15 -7.165 -8.799 2.088 1.00 0.00 O ATOM 183 CB SER A 15 -8.708 -11.681 1.442 1.00 0.00 C ATOM 184 OG SER A 15 -10.099 -11.824 1.676 1.00 0.00 O ATOM 0 HA SER A 15 -9.225 -10.110 0.069 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.352 -12.510 0.831 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.170 -11.728 2.389 1.00 0.00 H new ATOM 0 HG SER A 15 -10.269 -12.679 2.123 1.00 0.00 H new ATOM 190 N ASN A 16 -9.404 -8.789 2.296 1.00 0.00 N ATOM 191 CA ASN A 16 -9.417 -7.724 3.292 1.00 0.00 C ATOM 192 C ASN A 16 -8.429 -8.020 4.417 1.00 0.00 C ATOM 193 O ASN A 16 -7.488 -7.260 4.647 1.00 0.00 O ATOM 194 CB ASN A 16 -10.824 -7.551 3.867 1.00 0.00 C ATOM 195 CG ASN A 16 -10.823 -6.795 5.181 1.00 0.00 C ATOM 196 OD1 ASN A 16 -10.442 -7.334 6.220 1.00 0.00 O ATOM 197 ND2 ASN A 16 -11.251 -5.538 5.141 1.00 0.00 N ATOM 0 H ASN A 16 -10.327 -9.144 2.047 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.116 -6.798 2.801 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.445 -7.020 3.146 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.276 -8.532 4.016 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.273 -4.979 5.994 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.558 -5.132 4.257 1.00 0.00 H new ATOM 204 N ASP A 17 -8.650 -9.129 5.114 1.00 0.00 N ATOM 205 CA ASP A 17 -7.779 -9.527 6.213 1.00 0.00 C ATOM 206 C ASP A 17 -6.354 -9.761 5.721 1.00 0.00 C ATOM 207 O ASP A 17 -5.394 -9.267 6.312 1.00 0.00 O ATOM 208 CB ASP A 17 -8.314 -10.794 6.883 1.00 0.00 C ATOM 209 CG ASP A 17 -9.410 -10.498 7.888 1.00 0.00 C ATOM 210 OD1 ASP A 17 -9.166 -9.694 8.813 1.00 0.00 O ATOM 211 OD2 ASP A 17 -10.511 -11.070 7.750 1.00 0.00 O ATOM 0 H ASP A 17 -9.425 -9.768 4.937 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.764 -8.717 6.943 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.698 -11.471 6.120 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.495 -11.310 7.384 1.00 0.00 H new ATOM 216 N GLN A 18 -6.225 -10.517 4.635 1.00 0.00 N ATOM 217 CA GLN A 18 -4.917 -10.818 4.065 1.00 0.00 C ATOM 218 C GLN A 18 -4.048 -9.565 4.006 1.00 0.00 C ATOM 219 O GLN A 18 -2.974 -9.513 4.606 1.00 0.00 O ATOM 220 CB GLN A 18 -5.072 -11.411 2.664 1.00 0.00 C ATOM 221 CG GLN A 18 -5.252 -12.921 2.659 1.00 0.00 C ATOM 222 CD GLN A 18 -5.576 -13.465 1.282 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.568 -12.731 0.294 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.864 -14.760 1.210 1.00 0.00 N ATOM 0 H GLN A 18 -7.010 -10.932 4.133 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.427 -11.548 4.709 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.930 -10.949 2.176 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.193 -11.156 2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.341 -13.393 3.027 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.052 -13.190 3.349 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.859 -15.331 2.055 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.090 -15.183 0.310 1.00 0.00 H new ATOM 233 N THR A 19 -4.520 -8.557 3.279 1.00 0.00 N ATOM 234 CA THR A 19 -3.786 -7.306 3.141 1.00 0.00 C ATOM 235 C THR A 19 -3.420 -6.729 4.504 1.00 0.00 C ATOM 236 O THR A 19 -2.276 -6.336 4.735 1.00 0.00 O ATOM 237 CB THR A 19 -4.601 -6.261 2.356 1.00 0.00 C ATOM 238 OG1 THR A 19 -4.915 -6.763 1.052 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.829 -4.956 2.230 1.00 0.00 C ATOM 0 H THR A 19 -5.407 -8.583 2.777 1.00 0.00 H new ATOM 0 HA THR A 19 -2.874 -7.534 2.590 1.00 0.00 H new ATOM 0 HB THR A 19 -5.524 -6.068 2.902 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.630 -7.429 1.121 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.424 -4.233 1.672 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.617 -4.561 3.224 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.892 -5.137 1.704 1.00 0.00 H new ATOM 247 N ILE A 20 -4.397 -6.682 5.403 1.00 0.00 N ATOM 248 CA ILE A 20 -4.176 -6.155 6.744 1.00 0.00 C ATOM 249 C ILE A 20 -2.923 -6.757 7.371 1.00 0.00 C ATOM 250 O ILE A 20 -1.944 -6.054 7.620 1.00 0.00 O ATOM 251 CB ILE A 20 -5.380 -6.432 7.663 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.610 -5.663 7.175 1.00 0.00 C ATOM 253 CG2 ILE A 20 -5.048 -6.054 9.099 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.910 -6.166 7.763 1.00 0.00 C ATOM 0 H ILE A 20 -5.349 -7.002 5.227 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.047 -5.077 6.643 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.605 -7.498 7.631 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.492 -4.609 7.425 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.662 -5.729 6.088 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.909 -6.255 9.737 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.197 -6.642 9.442 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.800 -4.994 9.148 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.739 -5.575 7.373 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.051 -7.212 7.492 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.878 -6.074 8.849 1.00 0.00 H new ATOM 266 N GLU A 21 -2.961 -8.062 7.622 1.00 0.00 N ATOM 267 CA GLU A 21 -1.828 -8.758 8.220 1.00 0.00 C ATOM 268 C GLU A 21 -0.556 -8.522 7.409 1.00 0.00 C ATOM 269 O GLU A 21 0.459 -8.071 7.942 1.00 0.00 O ATOM 270 CB GLU A 21 -2.114 -10.258 8.315 1.00 0.00 C ATOM 271 CG GLU A 21 -3.062 -10.625 9.444 1.00 0.00 C ATOM 272 CD GLU A 21 -2.836 -12.033 9.961 1.00 0.00 C ATOM 273 OE1 GLU A 21 -1.673 -12.376 10.260 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.822 -12.792 10.065 1.00 0.00 O ATOM 0 H GLU A 21 -3.764 -8.658 7.421 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.678 -8.360 9.224 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.538 -10.599 7.370 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.173 -10.791 8.454 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.937 -9.917 10.263 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.090 -10.531 9.095 1.00 0.00 H new ATOM 281 N LEU A 22 -0.619 -8.831 6.119 1.00 0.00 N ATOM 282 CA LEU A 22 0.527 -8.654 5.233 1.00 0.00 C ATOM 283 C LEU A 22 1.302 -7.391 5.592 1.00 0.00 C ATOM 284 O LEU A 22 2.532 -7.373 5.550 1.00 0.00 O ATOM 285 CB LEU A 22 0.065 -8.587 3.777 1.00 0.00 C ATOM 286 CG LEU A 22 -0.261 -9.925 3.113 1.00 0.00 C ATOM 287 CD1 LEU A 22 -1.071 -9.709 1.844 1.00 0.00 C ATOM 288 CD2 LEU A 22 1.016 -10.695 2.808 1.00 0.00 C ATOM 0 H LEU A 22 -1.451 -9.205 5.663 1.00 0.00 H new ATOM 0 HA LEU A 22 1.188 -9.511 5.358 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.821 -7.954 3.727 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.842 -8.094 3.193 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.861 -10.515 3.806 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.293 -10.673 1.386 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.003 -9.200 2.090 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.498 -9.099 1.146 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.764 -11.645 2.336 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.642 -10.109 2.135 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.558 -10.883 3.735 1.00 0.00 H new ATOM 300 N GLU A 23 0.574 -6.336 5.946 1.00 0.00 N ATOM 301 CA GLU A 23 1.195 -5.069 6.314 1.00 0.00 C ATOM 302 C GLU A 23 1.865 -5.167 7.681 1.00 0.00 C ATOM 303 O GLU A 23 3.080 -5.008 7.803 1.00 0.00 O ATOM 304 CB GLU A 23 0.152 -3.949 6.324 1.00 0.00 C ATOM 305 CG GLU A 23 -0.461 -3.676 4.961 1.00 0.00 C ATOM 306 CD GLU A 23 -0.953 -2.248 4.818 1.00 0.00 C ATOM 307 OE1 GLU A 23 -1.677 -1.778 5.721 1.00 0.00 O ATOM 308 OE2 GLU A 23 -0.615 -1.602 3.805 1.00 0.00 O ATOM 0 H GLU A 23 -0.445 -6.334 5.986 1.00 0.00 H new ATOM 0 HA GLU A 23 1.959 -4.839 5.571 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.642 -4.209 7.024 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.616 -3.035 6.694 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.278 -3.881 4.187 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.293 -4.361 4.797 1.00 0.00 H new ATOM 315 N LYS A 24 1.064 -5.431 8.708 1.00 0.00 N ATOM 316 CA LYS A 24 1.578 -5.552 10.068 1.00 0.00 C ATOM 317 C LYS A 24 2.896 -6.319 10.085 1.00 0.00 C ATOM 318 O LYS A 24 3.710 -6.154 10.995 1.00 0.00 O ATOM 319 CB LYS A 24 0.553 -6.256 10.960 1.00 0.00 C ATOM 320 CG LYS A 24 -0.757 -5.500 11.096 1.00 0.00 C ATOM 321 CD LYS A 24 -1.702 -6.193 12.063 1.00 0.00 C ATOM 322 CE LYS A 24 -2.650 -5.202 12.722 1.00 0.00 C ATOM 323 NZ LYS A 24 -3.882 -4.990 11.912 1.00 0.00 N ATOM 0 H LYS A 24 0.056 -5.565 8.625 1.00 0.00 H new ATOM 0 HA LYS A 24 1.758 -4.549 10.454 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.350 -7.247 10.554 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.984 -6.400 11.951 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.559 -4.486 11.443 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.232 -5.415 10.119 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.278 -6.950 11.531 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.125 -6.711 12.829 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.925 -5.566 13.712 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.139 -4.249 12.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.502 -4.309 12.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.622 -4.619 10.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.383 -5.894 11.799 1.00 0.00 H new ATOM 337 N LYS A 25 3.102 -7.156 9.074 1.00 0.00 N ATOM 338 CA LYS A 25 4.323 -7.946 8.971 1.00 0.00 C ATOM 339 C LYS A 25 5.464 -7.112 8.400 1.00 0.00 C ATOM 340 O LYS A 25 6.493 -6.921 9.049 1.00 0.00 O ATOM 341 CB LYS A 25 4.085 -9.176 8.092 1.00 0.00 C ATOM 342 CG LYS A 25 5.136 -10.259 8.265 1.00 0.00 C ATOM 343 CD LYS A 25 5.184 -10.767 9.696 1.00 0.00 C ATOM 344 CE LYS A 25 5.946 -12.079 9.797 1.00 0.00 C ATOM 345 NZ LYS A 25 5.669 -12.785 11.079 1.00 0.00 N ATOM 0 H LYS A 25 2.439 -7.305 8.314 1.00 0.00 H new ATOM 0 HA LYS A 25 4.602 -8.272 9.973 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.104 -9.593 8.322 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.062 -8.867 7.047 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.920 -11.088 7.591 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.113 -9.867 7.984 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.658 -10.020 10.333 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.169 -10.905 10.068 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.672 -12.723 8.961 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.015 -11.885 9.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.207 -13.674 11.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.954 -12.181 11.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.652 -12.993 11.148 1.00 0.00 H new ATOM 359 N PHE A 26 5.276 -6.616 7.181 1.00 0.00 N ATOM 360 CA PHE A 26 6.291 -5.801 6.523 1.00 0.00 C ATOM 361 C PHE A 26 6.832 -4.735 7.470 1.00 0.00 C ATOM 362 O PHE A 26 8.001 -4.358 7.395 1.00 0.00 O ATOM 363 CB PHE A 26 5.711 -5.140 5.270 1.00 0.00 C ATOM 364 CG PHE A 26 6.533 -3.989 4.765 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.344 -2.712 5.268 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.494 -4.185 3.787 1.00 0.00 C ATOM 367 CE1 PHE A 26 7.098 -1.652 4.803 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.252 -3.128 3.319 1.00 0.00 C ATOM 369 CZ PHE A 26 8.055 -1.860 3.828 1.00 0.00 C ATOM 0 H PHE A 26 4.431 -6.764 6.629 1.00 0.00 H new ATOM 0 HA PHE A 26 7.114 -6.455 6.233 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.624 -5.888 4.482 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.703 -4.788 5.488 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.599 -2.543 6.032 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.653 -5.175 3.385 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.940 -0.661 5.201 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.998 -3.294 2.556 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.647 -1.033 3.465 1.00 0.00 H new ATOM 379 N GLU A 27 5.971 -4.252 8.362 1.00 0.00 N ATOM 380 CA GLU A 27 6.362 -3.228 9.323 1.00 0.00 C ATOM 381 C GLU A 27 7.431 -3.756 10.276 1.00 0.00 C ATOM 382 O GLU A 27 8.467 -3.120 10.480 1.00 0.00 O ATOM 383 CB GLU A 27 5.145 -2.753 10.119 1.00 0.00 C ATOM 384 CG GLU A 27 3.955 -2.384 9.248 1.00 0.00 C ATOM 385 CD GLU A 27 4.037 -0.965 8.719 1.00 0.00 C ATOM 386 OE1 GLU A 27 4.698 -0.127 9.367 1.00 0.00 O ATOM 387 OE2 GLU A 27 3.440 -0.694 7.656 1.00 0.00 O ATOM 0 H GLU A 27 5.000 -4.554 8.438 1.00 0.00 H new ATOM 0 HA GLU A 27 6.777 -2.386 8.769 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.847 -3.538 10.814 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.428 -1.888 10.718 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.894 -3.078 8.409 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.037 -2.500 9.825 1.00 0.00 H new ATOM 394 N THR A 28 7.174 -4.923 10.857 1.00 0.00 N ATOM 395 CA THR A 28 8.111 -5.536 11.789 1.00 0.00 C ATOM 396 C THR A 28 9.331 -6.087 11.059 1.00 0.00 C ATOM 397 O THR A 28 10.402 -6.235 11.647 1.00 0.00 O ATOM 398 CB THR A 28 7.448 -6.674 12.587 1.00 0.00 C ATOM 399 OG1 THR A 28 6.815 -7.596 11.692 1.00 0.00 O ATOM 400 CG2 THR A 28 6.420 -6.123 13.564 1.00 0.00 C ATOM 0 H THR A 28 6.323 -5.463 10.698 1.00 0.00 H new ATOM 0 HA THR A 28 8.426 -4.754 12.480 1.00 0.00 H new ATOM 0 HB THR A 28 8.224 -7.190 13.152 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.918 -7.280 10.770 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.965 -6.946 14.116 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.909 -5.444 14.262 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.648 -5.584 13.015 1.00 0.00 H new ATOM 408 N GLN A 29 9.161 -6.387 9.776 1.00 0.00 N ATOM 409 CA GLN A 29 10.250 -6.921 8.966 1.00 0.00 C ATOM 410 C GLN A 29 9.999 -6.672 7.483 1.00 0.00 C ATOM 411 O GLN A 29 9.083 -7.245 6.893 1.00 0.00 O ATOM 412 CB GLN A 29 10.417 -8.420 9.223 1.00 0.00 C ATOM 413 CG GLN A 29 11.845 -8.912 9.051 1.00 0.00 C ATOM 414 CD GLN A 29 11.935 -10.422 8.957 1.00 0.00 C ATOM 415 OE1 GLN A 29 11.190 -11.142 9.622 1.00 0.00 O ATOM 416 NE2 GLN A 29 12.850 -10.910 8.129 1.00 0.00 N ATOM 0 H GLN A 29 8.280 -6.270 9.275 1.00 0.00 H new ATOM 0 HA GLN A 29 11.167 -6.406 9.251 1.00 0.00 H new ATOM 0 HB2 GLN A 29 10.083 -8.646 10.236 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.767 -8.971 8.543 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.272 -8.470 8.151 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.448 -8.568 9.892 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.446 -10.276 7.597 1.00 0.00 H new ATOM 0 HE22 GLN A 29 12.957 -11.919 8.024 1.00 0.00 H new ATOM 425 N LYS A 30 10.817 -5.813 6.885 1.00 0.00 N ATOM 426 CA LYS A 30 10.685 -5.488 5.470 1.00 0.00 C ATOM 427 C LYS A 30 10.743 -6.749 4.614 1.00 0.00 C ATOM 428 O LYS A 30 10.140 -6.812 3.542 1.00 0.00 O ATOM 429 CB LYS A 30 11.789 -4.518 5.043 1.00 0.00 C ATOM 430 CG LYS A 30 11.830 -3.243 5.867 1.00 0.00 C ATOM 431 CD LYS A 30 10.747 -2.267 5.439 1.00 0.00 C ATOM 432 CE LYS A 30 10.347 -1.343 6.580 1.00 0.00 C ATOM 433 NZ LYS A 30 9.570 -2.060 7.628 1.00 0.00 N ATOM 0 H LYS A 30 11.579 -5.329 7.359 1.00 0.00 H new ATOM 0 HA LYS A 30 9.715 -5.013 5.321 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.753 -5.021 5.119 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.647 -4.258 3.994 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.705 -3.487 6.922 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.807 -2.772 5.762 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.103 -1.674 4.597 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.873 -2.820 5.094 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.242 -0.908 7.025 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.752 -0.518 6.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.852 -1.421 8.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.102 -2.888 7.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.212 -2.372 8.384 1.00 0.00 H new ATOM 447 N TYR A 31 11.471 -7.751 5.094 1.00 0.00 N ATOM 448 CA TYR A 31 11.608 -9.011 4.372 1.00 0.00 C ATOM 449 C TYR A 31 11.290 -10.196 5.279 1.00 0.00 C ATOM 450 O TYR A 31 11.063 -10.032 6.479 1.00 0.00 O ATOM 451 CB TYR A 31 13.023 -9.149 3.810 1.00 0.00 C ATOM 452 CG TYR A 31 13.295 -8.251 2.624 1.00 0.00 C ATOM 453 CD1 TYR A 31 13.448 -6.880 2.786 1.00 0.00 C ATOM 454 CD2 TYR A 31 13.398 -8.775 1.341 1.00 0.00 C ATOM 455 CE1 TYR A 31 13.695 -6.056 1.705 1.00 0.00 C ATOM 456 CE2 TYR A 31 13.647 -7.959 0.255 1.00 0.00 C ATOM 457 CZ TYR A 31 13.794 -6.600 0.442 1.00 0.00 C ATOM 458 OH TYR A 31 14.041 -5.783 -0.637 1.00 0.00 O ATOM 0 H TYR A 31 11.975 -7.716 5.980 1.00 0.00 H new ATOM 0 HA TYR A 31 10.896 -9.007 3.547 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.741 -8.923 4.598 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.188 -10.185 3.516 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.373 -6.451 3.774 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.281 -9.838 1.191 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.810 -4.992 1.848 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.726 -8.382 -0.735 1.00 0.00 H new ATOM 0 HH TYR A 31 14.082 -6.323 -1.454 1.00 0.00 H new ATOM 468 N LEU A 32 11.277 -11.390 4.698 1.00 0.00 N ATOM 469 CA LEU A 32 10.988 -12.605 5.452 1.00 0.00 C ATOM 470 C LEU A 32 11.680 -13.812 4.826 1.00 0.00 C ATOM 471 O LEU A 32 11.489 -14.106 3.645 1.00 0.00 O ATOM 472 CB LEU A 32 9.478 -12.844 5.514 1.00 0.00 C ATOM 473 CG LEU A 32 8.648 -11.725 6.144 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.205 -11.800 5.670 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.717 -11.800 7.663 1.00 0.00 C ATOM 0 H LEU A 32 11.463 -11.543 3.707 1.00 0.00 H new ATOM 0 HA LEU A 32 11.371 -12.474 6.464 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.115 -13.012 4.500 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.298 -13.762 6.073 1.00 0.00 H new ATOM 0 HG LEU A 32 9.064 -10.768 5.828 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.629 -10.996 6.129 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.172 -11.697 4.585 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.778 -12.761 5.956 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.121 -10.996 8.094 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.327 -12.761 7.998 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.753 -11.697 7.986 1.00 0.00 H new ATOM 487 N SER A 33 12.481 -14.509 5.625 1.00 0.00 N ATOM 488 CA SER A 33 13.202 -15.683 5.148 1.00 0.00 C ATOM 489 C SER A 33 12.234 -16.744 4.634 1.00 0.00 C ATOM 490 O SER A 33 11.067 -16.799 5.026 1.00 0.00 O ATOM 491 CB SER A 33 14.067 -16.266 6.268 1.00 0.00 C ATOM 492 OG SER A 33 14.699 -15.238 7.011 1.00 0.00 O ATOM 0 H SER A 33 12.647 -14.281 6.605 1.00 0.00 H new ATOM 0 HA SER A 33 13.845 -15.374 4.324 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.449 -16.871 6.931 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.821 -16.928 5.842 1.00 0.00 H new ATOM 0 HG SER A 33 15.244 -15.636 7.721 1.00 0.00 H new ATOM 498 N PRO A 34 12.727 -17.609 3.735 1.00 0.00 N ATOM 499 CA PRO A 34 11.923 -18.685 3.148 1.00 0.00 C ATOM 500 C PRO A 34 11.151 -19.473 4.201 1.00 0.00 C ATOM 501 O PRO A 34 9.970 -19.782 4.038 1.00 0.00 O ATOM 502 CB PRO A 34 12.966 -19.577 2.470 1.00 0.00 C ATOM 503 CG PRO A 34 14.105 -18.666 2.168 1.00 0.00 C ATOM 504 CD PRO A 34 14.108 -17.603 3.224 1.00 0.00 C ATOM 0 HA PRO A 34 11.163 -18.301 2.467 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.274 -20.393 3.124 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.569 -20.029 1.561 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.048 -19.214 2.169 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.994 -18.225 1.177 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.827 -17.825 4.013 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.377 -16.631 2.812 1.00 0.00 H new ATOM 512 N PRO A 35 11.831 -19.807 5.308 1.00 0.00 N ATOM 513 CA PRO A 35 11.228 -20.562 6.410 1.00 0.00 C ATOM 514 C PRO A 35 9.875 -19.997 6.828 1.00 0.00 C ATOM 515 O PRO A 35 8.909 -20.739 7.000 1.00 0.00 O ATOM 516 CB PRO A 35 12.245 -20.409 7.543 1.00 0.00 C ATOM 517 CG PRO A 35 13.546 -20.175 6.856 1.00 0.00 C ATOM 518 CD PRO A 35 13.241 -19.472 5.569 1.00 0.00 C ATOM 0 HA PRO A 35 11.030 -21.598 6.134 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.987 -19.576 8.197 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.281 -21.303 8.166 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.207 -19.572 7.478 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.058 -21.119 6.668 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.386 -18.395 5.658 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.889 -19.816 4.763 1.00 0.00 H new ATOM 526 N GLU A 36 9.813 -18.679 6.989 1.00 0.00 N ATOM 527 CA GLU A 36 8.577 -18.015 7.387 1.00 0.00 C ATOM 528 C GLU A 36 7.652 -17.824 6.189 1.00 0.00 C ATOM 529 O GLU A 36 6.557 -18.385 6.142 1.00 0.00 O ATOM 530 CB GLU A 36 8.884 -16.661 8.030 1.00 0.00 C ATOM 531 CG GLU A 36 10.012 -16.711 9.047 1.00 0.00 C ATOM 532 CD GLU A 36 9.519 -17.001 10.451 1.00 0.00 C ATOM 533 OE1 GLU A 36 8.428 -16.511 10.811 1.00 0.00 O ATOM 534 OE2 GLU A 36 10.224 -17.719 11.191 1.00 0.00 O ATOM 0 H GLU A 36 10.604 -18.050 6.850 1.00 0.00 H new ATOM 0 HA GLU A 36 8.072 -18.649 8.116 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.143 -15.947 7.248 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.983 -16.287 8.517 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.728 -17.478 8.752 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.543 -15.759 9.042 1.00 0.00 H new ATOM 541 N ARG A 37 8.100 -17.028 5.224 1.00 0.00 N ATOM 542 CA ARG A 37 7.312 -16.761 4.027 1.00 0.00 C ATOM 543 C ARG A 37 6.502 -17.989 3.624 1.00 0.00 C ATOM 544 O ARG A 37 5.343 -17.879 3.224 1.00 0.00 O ATOM 545 CB ARG A 37 8.224 -16.337 2.874 1.00 0.00 C ATOM 546 CG ARG A 37 7.497 -15.597 1.763 1.00 0.00 C ATOM 547 CD ARG A 37 8.312 -15.582 0.479 1.00 0.00 C ATOM 548 NE ARG A 37 8.576 -16.930 -0.017 1.00 0.00 N ATOM 549 CZ ARG A 37 9.347 -17.188 -1.068 1.00 0.00 C ATOM 550 NH1 ARG A 37 9.926 -16.195 -1.730 1.00 0.00 N ATOM 551 NH2 ARG A 37 9.540 -18.441 -1.459 1.00 0.00 N ATOM 0 H ARG A 37 9.004 -16.557 5.248 1.00 0.00 H new ATOM 0 HA ARG A 37 6.620 -15.949 4.252 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.017 -15.700 3.265 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.703 -17.223 2.456 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.533 -16.071 1.578 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.293 -14.574 2.078 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.778 -15.014 -0.283 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.257 -15.069 0.656 1.00 0.00 H new ATOM 0 HE ARG A 37 8.145 -17.716 0.470 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.780 -15.230 -1.433 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.517 -16.396 -2.536 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.096 -19.207 -0.953 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.132 -18.638 -2.266 1.00 0.00 H new ATOM 565 N LYS A 38 7.120 -19.161 3.732 1.00 0.00 N ATOM 566 CA LYS A 38 6.458 -20.411 3.380 1.00 0.00 C ATOM 567 C LYS A 38 5.198 -20.614 4.216 1.00 0.00 C ATOM 568 O LYS A 38 4.104 -20.783 3.677 1.00 0.00 O ATOM 569 CB LYS A 38 7.411 -21.591 3.580 1.00 0.00 C ATOM 570 CG LYS A 38 8.462 -21.715 2.491 1.00 0.00 C ATOM 571 CD LYS A 38 9.723 -22.388 3.007 1.00 0.00 C ATOM 572 CE LYS A 38 9.563 -23.899 3.070 1.00 0.00 C ATOM 573 NZ LYS A 38 10.842 -24.579 3.416 1.00 0.00 N ATOM 0 H LYS A 38 8.079 -19.271 4.061 1.00 0.00 H new ATOM 0 HA LYS A 38 6.171 -20.358 2.330 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.909 -21.486 4.544 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.831 -22.513 3.620 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.057 -22.289 1.657 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.708 -20.725 2.107 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.562 -22.137 2.358 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.961 -22.005 3.999 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.805 -24.153 3.811 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.205 -24.267 2.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.691 -25.607 3.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.559 -24.357 2.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.171 -24.248 4.345 1.00 0.00 H new ATOM 587 N ARG A 39 5.360 -20.595 5.535 1.00 0.00 N ATOM 588 CA ARG A 39 4.236 -20.777 6.445 1.00 0.00 C ATOM 589 C ARG A 39 3.203 -19.669 6.262 1.00 0.00 C ATOM 590 O ARG A 39 2.016 -19.936 6.071 1.00 0.00 O ATOM 591 CB ARG A 39 4.724 -20.799 7.895 1.00 0.00 C ATOM 592 CG ARG A 39 5.232 -22.159 8.346 1.00 0.00 C ATOM 593 CD ARG A 39 6.705 -22.342 8.013 1.00 0.00 C ATOM 594 NE ARG A 39 7.108 -23.745 8.067 1.00 0.00 N ATOM 595 CZ ARG A 39 8.373 -24.148 8.028 1.00 0.00 C ATOM 596 NH1 ARG A 39 9.353 -23.259 7.937 1.00 0.00 N ATOM 597 NH2 ARG A 39 8.660 -25.442 8.081 1.00 0.00 N ATOM 0 H ARG A 39 6.259 -20.455 5.997 1.00 0.00 H new ATOM 0 HA ARG A 39 3.765 -21.732 6.213 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.522 -20.065 8.012 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.908 -20.490 8.549 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.085 -22.265 9.421 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.649 -22.944 7.865 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.903 -21.946 7.017 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.309 -21.764 8.712 1.00 0.00 H new ATOM 0 HE ARG A 39 6.378 -24.454 8.139 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.136 -22.263 7.897 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.324 -23.571 7.907 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.909 -26.128 8.152 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.632 -25.751 8.051 1.00 0.00 H new ATOM 611 N LEU A 40 3.662 -18.423 6.323 1.00 0.00 N ATOM 612 CA LEU A 40 2.779 -17.274 6.164 1.00 0.00 C ATOM 613 C LEU A 40 1.837 -17.470 4.981 1.00 0.00 C ATOM 614 O LEU A 40 0.622 -17.323 5.111 1.00 0.00 O ATOM 615 CB LEU A 40 3.600 -15.998 5.971 1.00 0.00 C ATOM 616 CG LEU A 40 2.824 -14.682 6.044 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.333 -14.430 7.461 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.688 -13.525 5.564 1.00 0.00 C ATOM 0 H LEU A 40 4.641 -18.184 6.481 1.00 0.00 H new ATOM 0 HA LEU A 40 2.180 -17.180 7.070 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.384 -15.977 6.728 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.095 -16.051 5.001 1.00 0.00 H new ATOM 0 HG LEU A 40 1.957 -14.758 5.388 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.783 -13.489 7.494 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.677 -15.244 7.769 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.186 -14.375 8.137 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.119 -12.597 5.623 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.575 -13.448 6.193 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.990 -13.700 4.531 1.00 0.00 H new ATOM 630 N ALA A 41 2.406 -17.805 3.827 1.00 0.00 N ATOM 631 CA ALA A 41 1.617 -18.025 2.622 1.00 0.00 C ATOM 632 C ALA A 41 0.482 -19.010 2.882 1.00 0.00 C ATOM 633 O ALA A 41 -0.557 -18.966 2.221 1.00 0.00 O ATOM 634 CB ALA A 41 2.506 -18.527 1.493 1.00 0.00 C ATOM 0 H ALA A 41 3.411 -17.930 3.702 1.00 0.00 H new ATOM 0 HA ALA A 41 1.177 -17.073 2.327 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.903 -18.687 0.599 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.279 -17.788 1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.974 -19.466 1.788 1.00 0.00 H new ATOM 640 N LYS A 42 0.686 -19.900 3.847 1.00 0.00 N ATOM 641 CA LYS A 42 -0.320 -20.897 4.195 1.00 0.00 C ATOM 642 C LYS A 42 -1.289 -20.350 5.237 1.00 0.00 C ATOM 643 O LYS A 42 -2.447 -20.763 5.298 1.00 0.00 O ATOM 644 CB LYS A 42 0.352 -22.166 4.724 1.00 0.00 C ATOM 645 CG LYS A 42 -0.631 -23.212 5.221 1.00 0.00 C ATOM 646 CD LYS A 42 0.084 -24.461 5.709 1.00 0.00 C ATOM 647 CE LYS A 42 -0.814 -25.686 5.625 1.00 0.00 C ATOM 648 NZ LYS A 42 -0.744 -26.334 4.286 1.00 0.00 N ATOM 0 H LYS A 42 1.540 -19.951 4.403 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.882 -21.140 3.294 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.963 -22.600 3.933 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.027 -21.898 5.537 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.230 -22.795 6.031 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.320 -23.476 4.418 1.00 0.00 H new ATOM 0 HD2 LYS A 42 0.981 -24.625 5.112 1.00 0.00 H new ATOM 0 HD3 LYS A 42 0.409 -24.317 6.739 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -0.522 -26.404 6.392 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.844 -25.397 5.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.370 -27.165 4.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -1.047 -25.657 3.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.234 -26.633 4.096 1.00 0.00 H new ATOM 662 N MET A 43 -0.809 -19.418 6.054 1.00 0.00 N ATOM 663 CA MET A 43 -1.636 -18.812 7.092 1.00 0.00 C ATOM 664 C MET A 43 -2.620 -17.814 6.490 1.00 0.00 C ATOM 665 O MET A 43 -3.813 -17.843 6.795 1.00 0.00 O ATOM 666 CB MET A 43 -0.757 -18.116 8.132 1.00 0.00 C ATOM 667 CG MET A 43 -1.541 -17.272 9.124 1.00 0.00 C ATOM 668 SD MET A 43 -0.685 -17.074 10.698 1.00 0.00 S ATOM 669 CE MET A 43 0.234 -15.567 10.397 1.00 0.00 C ATOM 0 H MET A 43 0.148 -19.066 6.018 1.00 0.00 H new ATOM 0 HA MET A 43 -2.203 -19.605 7.579 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.189 -18.869 8.678 1.00 0.00 H new ATOM 0 HB3 MET A 43 -0.035 -17.481 7.619 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.728 -16.289 8.691 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.513 -17.733 9.299 1.00 0.00 H new ATOM 0 HE1 MET A 43 1.302 -15.769 10.481 1.00 0.00 H new ATOM 0 HE2 MET A 43 0.012 -15.199 9.395 1.00 0.00 H new ATOM 0 HE3 MET A 43 -0.051 -14.814 11.132 1.00 0.00 H new ATOM 679 N LEU A 44 -2.113 -16.933 5.635 1.00 0.00 N ATOM 680 CA LEU A 44 -2.948 -15.925 4.990 1.00 0.00 C ATOM 681 C LEU A 44 -3.583 -16.477 3.718 1.00 0.00 C ATOM 682 O LEU A 44 -4.260 -15.754 2.988 1.00 0.00 O ATOM 683 CB LEU A 44 -2.119 -14.682 4.662 1.00 0.00 C ATOM 684 CG LEU A 44 -1.321 -14.082 5.821 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.226 -13.166 5.297 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.243 -13.328 6.768 1.00 0.00 C ATOM 0 H LEU A 44 -1.128 -16.896 5.372 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.744 -15.651 5.682 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.424 -14.934 3.861 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.789 -13.915 4.273 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.851 -14.895 6.374 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.331 -12.748 6.136 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.450 -13.735 4.659 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.674 -12.357 4.720 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.659 -12.908 7.587 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.741 -12.523 6.227 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.990 -14.012 7.170 1.00 0.00 H new ATOM 698 N GLN A 45 -3.361 -17.762 3.461 1.00 0.00 N ATOM 699 CA GLN A 45 -3.914 -18.410 2.278 1.00 0.00 C ATOM 700 C GLN A 45 -3.388 -17.757 1.004 1.00 0.00 C ATOM 701 O GLN A 45 -4.120 -17.604 0.025 1.00 0.00 O ATOM 702 CB GLN A 45 -5.442 -18.349 2.304 1.00 0.00 C ATOM 703 CG GLN A 45 -6.081 -19.459 3.122 1.00 0.00 C ATOM 704 CD GLN A 45 -7.565 -19.607 2.846 1.00 0.00 C ATOM 705 OE1 GLN A 45 -7.986 -19.708 1.693 1.00 0.00 O ATOM 706 NE2 GLN A 45 -8.366 -19.621 3.905 1.00 0.00 N ATOM 0 H GLN A 45 -2.803 -18.374 4.056 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.600 -19.454 2.286 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.752 -17.386 2.709 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.817 -18.400 1.282 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.579 -20.401 2.903 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.931 -19.256 4.182 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.974 -19.534 4.842 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.374 -19.718 3.781 1.00 0.00 H new ATOM 715 N LEU A 46 -2.117 -17.373 1.023 1.00 0.00 N ATOM 716 CA LEU A 46 -1.492 -16.736 -0.131 1.00 0.00 C ATOM 717 C LEU A 46 -0.439 -17.647 -0.753 1.00 0.00 C ATOM 718 O LEU A 46 -0.257 -18.786 -0.323 1.00 0.00 O ATOM 719 CB LEU A 46 -0.856 -15.406 0.278 1.00 0.00 C ATOM 720 CG LEU A 46 -1.784 -14.399 0.957 1.00 0.00 C ATOM 721 CD1 LEU A 46 -0.978 -13.289 1.614 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.770 -13.821 -0.048 1.00 0.00 C ATOM 0 H LEU A 46 -1.498 -17.492 1.825 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.267 -16.548 -0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.025 -15.616 0.952 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.435 -14.939 -0.612 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.348 -14.918 1.732 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.655 -12.582 2.092 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.312 -13.717 2.363 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.388 -12.771 0.858 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.423 -13.106 0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.224 -13.317 -0.845 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.371 -14.625 -0.472 1.00 0.00 H new ATOM 734 N SER A 47 0.254 -17.137 -1.766 1.00 0.00 N ATOM 735 CA SER A 47 1.288 -17.905 -2.449 1.00 0.00 C ATOM 736 C SER A 47 2.671 -17.325 -2.166 1.00 0.00 C ATOM 737 O SER A 47 2.827 -16.114 -2.010 1.00 0.00 O ATOM 738 CB SER A 47 1.029 -17.923 -3.956 1.00 0.00 C ATOM 739 OG SER A 47 -0.006 -18.835 -4.285 1.00 0.00 O ATOM 0 H SER A 47 0.118 -16.195 -2.132 1.00 0.00 H new ATOM 0 HA SER A 47 1.257 -18.927 -2.071 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.757 -16.923 -4.293 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.943 -18.200 -4.482 1.00 0.00 H new ATOM 0 HG SER A 47 -0.154 -18.827 -5.254 1.00 0.00 H new ATOM 745 N GLU A 48 3.671 -18.199 -2.103 1.00 0.00 N ATOM 746 CA GLU A 48 5.040 -17.774 -1.838 1.00 0.00 C ATOM 747 C GLU A 48 5.409 -16.565 -2.693 1.00 0.00 C ATOM 748 O GLU A 48 6.122 -15.668 -2.244 1.00 0.00 O ATOM 749 CB GLU A 48 6.015 -18.921 -2.110 1.00 0.00 C ATOM 750 CG GLU A 48 6.159 -19.886 -0.945 1.00 0.00 C ATOM 751 CD GLU A 48 7.099 -21.035 -1.252 1.00 0.00 C ATOM 752 OE1 GLU A 48 7.935 -20.888 -2.168 1.00 0.00 O ATOM 753 OE2 GLU A 48 6.999 -22.081 -0.577 1.00 0.00 O ATOM 0 H GLU A 48 3.559 -19.205 -2.232 1.00 0.00 H new ATOM 0 HA GLU A 48 5.108 -17.490 -0.788 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.679 -19.472 -2.988 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.994 -18.506 -2.350 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.526 -19.345 -0.073 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.178 -20.284 -0.684 1.00 0.00 H new ATOM 760 N ARG A 49 4.919 -16.549 -3.929 1.00 0.00 N ATOM 761 CA ARG A 49 5.198 -15.453 -4.848 1.00 0.00 C ATOM 762 C ARG A 49 4.427 -14.198 -4.448 1.00 0.00 C ATOM 763 O ARG A 49 4.891 -13.079 -4.662 1.00 0.00 O ATOM 764 CB ARG A 49 4.835 -15.853 -6.279 1.00 0.00 C ATOM 765 CG ARG A 49 3.655 -16.807 -6.363 1.00 0.00 C ATOM 766 CD ARG A 49 3.030 -16.799 -7.749 1.00 0.00 C ATOM 767 NE ARG A 49 2.017 -17.841 -7.899 1.00 0.00 N ATOM 768 CZ ARG A 49 2.305 -19.132 -8.025 1.00 0.00 C ATOM 769 NH1 ARG A 49 3.567 -19.538 -8.018 1.00 0.00 N ATOM 770 NH2 ARG A 49 1.328 -20.021 -8.157 1.00 0.00 N ATOM 0 H ARG A 49 4.327 -17.283 -4.316 1.00 0.00 H new ATOM 0 HA ARG A 49 6.265 -15.234 -4.799 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.606 -14.954 -6.852 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.702 -16.318 -6.748 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.984 -17.817 -6.117 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.905 -16.526 -5.623 1.00 0.00 H new ATOM 0 HD2 ARG A 49 2.579 -15.825 -7.937 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.809 -16.940 -8.499 1.00 0.00 H new ATOM 0 HE ARG A 49 1.036 -17.562 -7.907 1.00 0.00 H new ATOM 0 HH11 ARG A 49 4.321 -18.858 -7.916 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.784 -20.530 -8.115 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.356 -19.713 -8.162 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.550 -21.012 -8.254 1.00 0.00 H new ATOM 784 N GLN A 50 3.248 -14.395 -3.866 1.00 0.00 N ATOM 785 CA GLN A 50 2.413 -13.279 -3.438 1.00 0.00 C ATOM 786 C GLN A 50 2.978 -12.628 -2.180 1.00 0.00 C ATOM 787 O GLN A 50 2.782 -11.436 -1.944 1.00 0.00 O ATOM 788 CB GLN A 50 0.982 -13.755 -3.182 1.00 0.00 C ATOM 789 CG GLN A 50 0.177 -13.975 -4.453 1.00 0.00 C ATOM 790 CD GLN A 50 -1.219 -14.497 -4.176 1.00 0.00 C ATOM 791 OE1 GLN A 50 -1.521 -15.663 -4.432 1.00 0.00 O ATOM 792 NE2 GLN A 50 -2.080 -13.633 -3.651 1.00 0.00 N ATOM 0 H GLN A 50 2.850 -15.316 -3.680 1.00 0.00 H new ATOM 0 HA GLN A 50 2.404 -12.537 -4.236 1.00 0.00 H new ATOM 0 HB2 GLN A 50 1.013 -14.686 -2.616 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.470 -13.021 -2.560 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.107 -13.036 -5.002 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.704 -14.681 -5.095 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.787 -12.676 -3.455 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.035 -13.926 -3.444 1.00 0.00 H new ATOM 801 N VAL A 51 3.680 -13.419 -1.374 1.00 0.00 N ATOM 802 CA VAL A 51 4.274 -12.919 -0.140 1.00 0.00 C ATOM 803 C VAL A 51 5.683 -12.390 -0.383 1.00 0.00 C ATOM 804 O VAL A 51 6.195 -11.578 0.387 1.00 0.00 O ATOM 805 CB VAL A 51 4.328 -14.015 0.941 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.919 -13.465 2.230 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.942 -14.593 1.183 1.00 0.00 C ATOM 0 H VAL A 51 3.851 -14.408 -1.554 1.00 0.00 H new ATOM 0 HA VAL A 51 3.639 -12.105 0.210 1.00 0.00 H new ATOM 0 HB VAL A 51 4.974 -14.818 0.588 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.949 -14.254 2.982 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.930 -13.104 2.042 1.00 0.00 H new ATOM 0 HG13 VAL A 51 4.302 -12.642 2.591 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.999 -15.366 1.950 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.270 -13.801 1.515 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.562 -15.027 0.258 1.00 0.00 H new ATOM 817 N LYS A 52 6.306 -12.856 -1.461 1.00 0.00 N ATOM 818 CA LYS A 52 7.656 -12.430 -1.808 1.00 0.00 C ATOM 819 C LYS A 52 7.625 -11.175 -2.675 1.00 0.00 C ATOM 820 O LYS A 52 8.505 -10.319 -2.580 1.00 0.00 O ATOM 821 CB LYS A 52 8.394 -13.551 -2.543 1.00 0.00 C ATOM 822 CG LYS A 52 8.225 -13.504 -4.052 1.00 0.00 C ATOM 823 CD LYS A 52 9.283 -12.630 -4.705 1.00 0.00 C ATOM 824 CE LYS A 52 9.593 -13.093 -6.120 1.00 0.00 C ATOM 825 NZ LYS A 52 10.619 -14.172 -6.137 1.00 0.00 N ATOM 0 H LYS A 52 5.897 -13.529 -2.109 1.00 0.00 H new ATOM 0 HA LYS A 52 8.185 -12.199 -0.884 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.456 -13.494 -2.303 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.035 -14.512 -2.176 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.285 -14.514 -4.457 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.234 -13.121 -4.296 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.939 -11.596 -4.727 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.194 -12.651 -4.107 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.679 -13.453 -6.593 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.945 -12.247 -6.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.803 -14.461 -7.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.499 -13.821 -5.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.272 -14.989 -5.595 1.00 0.00 H new ATOM 839 N THR A 53 6.603 -11.069 -3.519 1.00 0.00 N ATOM 840 CA THR A 53 6.456 -9.919 -4.402 1.00 0.00 C ATOM 841 C THR A 53 5.866 -8.727 -3.657 1.00 0.00 C ATOM 842 O THR A 53 6.424 -7.630 -3.683 1.00 0.00 O ATOM 843 CB THR A 53 5.560 -10.249 -5.610 1.00 0.00 C ATOM 844 OG1 THR A 53 6.251 -11.126 -6.507 1.00 0.00 O ATOM 845 CG2 THR A 53 5.154 -8.981 -6.346 1.00 0.00 C ATOM 0 H THR A 53 5.864 -11.767 -3.609 1.00 0.00 H new ATOM 0 HA THR A 53 7.454 -9.664 -4.759 1.00 0.00 H new ATOM 0 HB THR A 53 4.659 -10.741 -5.242 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.077 -12.057 -6.253 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.522 -9.240 -7.195 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.603 -8.328 -5.669 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.046 -8.465 -6.702 1.00 0.00 H new ATOM 853 N TRP A 54 4.737 -8.949 -2.995 1.00 0.00 N ATOM 854 CA TRP A 54 4.072 -7.891 -2.242 1.00 0.00 C ATOM 855 C TRP A 54 5.082 -7.076 -1.441 1.00 0.00 C ATOM 856 O TRP A 54 5.248 -5.878 -1.669 1.00 0.00 O ATOM 857 CB TRP A 54 3.021 -8.487 -1.305 1.00 0.00 C ATOM 858 CG TRP A 54 2.110 -7.460 -0.703 1.00 0.00 C ATOM 859 CD1 TRP A 54 0.888 -7.073 -1.173 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.351 -6.688 0.478 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.354 -6.106 -0.355 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.232 -5.853 0.666 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.402 -6.622 1.397 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.137 -4.965 1.733 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.306 -5.739 2.456 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.180 -4.921 2.618 1.00 0.00 C ATOM 0 H TRP A 54 4.262 -9.851 -2.964 1.00 0.00 H new ATOM 0 HA TRP A 54 3.580 -7.227 -2.953 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.424 -9.213 -1.856 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.524 -9.030 -0.505 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.411 -7.469 -2.058 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.549 -5.651 -0.487 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.273 -7.250 1.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.271 -4.333 1.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.113 -5.678 3.171 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.134 -4.243 3.457 1.00 0.00 H new ATOM 877 N PHE A 55 5.754 -7.733 -0.501 1.00 0.00 N ATOM 878 CA PHE A 55 6.747 -7.068 0.334 1.00 0.00 C ATOM 879 C PHE A 55 7.724 -6.263 -0.518 1.00 0.00 C ATOM 880 O PHE A 55 7.878 -5.057 -0.330 1.00 0.00 O ATOM 881 CB PHE A 55 7.511 -8.097 1.172 1.00 0.00 C ATOM 882 CG PHE A 55 6.745 -8.582 2.369 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.644 -9.409 2.215 1.00 0.00 C ATOM 884 CD2 PHE A 55 7.125 -8.211 3.649 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.937 -9.858 3.315 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.423 -8.658 4.752 1.00 0.00 C ATOM 887 CZ PHE A 55 5.327 -9.481 4.585 1.00 0.00 C ATOM 0 H PHE A 55 5.629 -8.725 -0.299 1.00 0.00 H new ATOM 0 HA PHE A 55 6.224 -6.382 1.001 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.765 -8.950 0.543 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.451 -7.657 1.506 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.334 -9.706 1.224 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.980 -7.565 3.786 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.081 -10.503 3.181 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.731 -8.364 5.744 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.776 -9.829 5.446 1.00 0.00 H new