USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 369 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.0215 K(o=-0.021,f=-1.1) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -170:sc= 0.393 USER MOD Single : A 44 THR OG1 : rot 71:sc= 0.466 USER MOD Single : A 45 TYR OH : rot -179:sc= 0.844 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 71:sc= 0.151 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 0.537 13.023 5.148 1.00 0.00 N ATOM 146 CA LEU A 9 0.327 12.249 3.930 1.00 0.00 C ATOM 147 C LEU A 9 1.497 11.308 3.667 1.00 0.00 C ATOM 148 O LEU A 9 1.370 10.340 2.919 1.00 0.00 O ATOM 149 CB LEU A 9 0.119 13.189 2.735 1.00 0.00 C ATOM 150 CG LEU A 9 -1.082 14.135 2.851 1.00 0.00 C ATOM 151 CD1 LEU A 9 -1.153 15.041 1.628 1.00 0.00 C ATOM 152 CD2 LEU A 9 -2.360 13.321 2.992 1.00 0.00 C ATOM 0 HA LEU A 9 -0.568 11.642 4.064 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.021 13.787 2.602 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.001 12.586 1.835 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.966 14.762 3.735 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.009 15.709 1.719 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.239 15.630 1.558 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.262 14.433 0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.213 13.994 3.074 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.484 12.684 2.116 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.300 12.701 3.886 1.00 0.00 H new ATOM 164 N LYS A 10 2.635 11.600 4.287 1.00 0.00 N ATOM 165 CA LYS A 10 3.782 10.701 4.246 1.00 0.00 C ATOM 166 C LYS A 10 3.443 9.347 4.853 1.00 0.00 C ATOM 167 O LYS A 10 3.971 8.317 4.433 1.00 0.00 O ATOM 168 CB LYS A 10 4.975 11.322 4.974 1.00 0.00 C ATOM 169 CG LYS A 10 6.241 10.475 4.942 1.00 0.00 C ATOM 170 CD LYS A 10 7.393 11.175 5.649 1.00 0.00 C ATOM 171 CE LYS A 10 8.655 10.326 5.626 1.00 0.00 C ATOM 172 NZ LYS A 10 9.787 10.992 6.324 1.00 0.00 N ATOM 0 H LYS A 10 2.788 12.453 4.825 1.00 0.00 H new ATOM 0 HA LYS A 10 4.048 10.547 3.200 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.191 12.294 4.530 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.698 11.501 6.013 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.050 9.513 5.418 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.517 10.269 3.908 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.589 12.134 5.168 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.114 11.387 6.681 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.454 9.364 6.098 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.936 10.122 4.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.627 10.380 6.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.997 11.898 5.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.530 11.164 7.317 1.00 0.00 H new ATOM 186 N GLN A 11 2.557 9.353 5.844 1.00 0.00 N ATOM 187 CA GLN A 11 2.155 8.126 6.520 1.00 0.00 C ATOM 188 C GLN A 11 1.420 7.189 5.569 1.00 0.00 C ATOM 189 O GLN A 11 1.330 5.986 5.814 1.00 0.00 O ATOM 190 CB GLN A 11 1.263 8.445 7.723 1.00 0.00 C ATOM 191 CG GLN A 11 1.986 9.132 8.869 1.00 0.00 C ATOM 192 CD GLN A 11 1.060 9.453 10.027 1.00 0.00 C ATOM 193 OE1 GLN A 11 -0.133 9.139 9.992 1.00 0.00 O ATOM 194 NE2 GLN A 11 1.604 10.085 11.060 1.00 0.00 N ATOM 0 H GLN A 11 2.103 10.196 6.197 1.00 0.00 H new ATOM 0 HA GLN A 11 3.060 7.627 6.867 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.441 9.081 7.393 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.822 7.518 8.090 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.795 8.492 9.221 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.443 10.053 8.507 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.595 10.325 11.046 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.031 10.330 11.867 1.00 0.00 H new ATOM 203 N ALA A 12 0.897 7.748 4.483 1.00 0.00 N ATOM 204 CA ALA A 12 0.161 6.966 3.497 1.00 0.00 C ATOM 205 C ALA A 12 1.055 5.919 2.845 1.00 0.00 C ATOM 206 O ALA A 12 0.703 4.742 2.781 1.00 0.00 O ATOM 207 CB ALA A 12 -0.448 7.879 2.444 1.00 0.00 C ATOM 0 H ALA A 12 0.969 8.741 4.263 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.644 6.443 4.014 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.994 7.280 1.715 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.131 8.581 2.922 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.344 8.431 1.939 1.00 0.00 H new ATOM 213 N LYS A 13 2.213 6.357 2.362 1.00 0.00 N ATOM 214 CA LYS A 13 3.162 5.458 1.715 1.00 0.00 C ATOM 215 C LYS A 13 3.763 4.480 2.716 1.00 0.00 C ATOM 216 O LYS A 13 4.172 3.377 2.352 1.00 0.00 O ATOM 217 CB LYS A 13 4.271 6.255 1.028 1.00 0.00 C ATOM 218 CG LYS A 13 5.317 6.825 1.977 1.00 0.00 C ATOM 219 CD LYS A 13 6.511 7.382 1.215 1.00 0.00 C ATOM 220 CE LYS A 13 7.592 7.878 2.164 1.00 0.00 C ATOM 221 NZ LYS A 13 8.782 8.389 1.432 1.00 0.00 N ATOM 0 H LYS A 13 2.517 7.330 2.406 1.00 0.00 H new ATOM 0 HA LYS A 13 2.620 4.886 0.962 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.769 5.611 0.303 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.820 7.075 0.469 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.870 7.613 2.583 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.652 6.047 2.663 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.922 6.610 0.564 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.185 8.200 0.572 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.186 8.669 2.794 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.894 7.066 2.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.495 8.717 2.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.185 7.627 0.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.499 9.180 0.819 1.00 0.00 H new ATOM 235 N GLU A 14 3.814 4.890 3.979 1.00 0.00 N ATOM 236 CA GLU A 14 4.355 4.044 5.037 1.00 0.00 C ATOM 237 C GLU A 14 3.430 2.872 5.333 1.00 0.00 C ATOM 238 O GLU A 14 3.884 1.747 5.544 1.00 0.00 O ATOM 239 CB GLU A 14 4.590 4.863 6.309 1.00 0.00 C ATOM 240 CG GLU A 14 5.732 5.863 6.210 1.00 0.00 C ATOM 241 CD GLU A 14 5.823 6.712 7.448 1.00 0.00 C ATOM 242 OE1 GLU A 14 4.987 6.569 8.307 1.00 0.00 O ATOM 243 OE2 GLU A 14 6.790 7.423 7.587 1.00 0.00 O ATOM 0 H GLU A 14 3.487 5.803 4.295 1.00 0.00 H new ATOM 0 HA GLU A 14 5.308 3.645 4.690 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.674 5.399 6.556 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.792 4.180 7.134 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.672 5.331 6.061 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.585 6.501 5.339 1.00 0.00 H new ATOM 250 N GLU A 15 2.128 3.140 5.347 1.00 0.00 N ATOM 251 CA GLU A 15 1.130 2.088 5.493 1.00 0.00 C ATOM 252 C GLU A 15 1.046 1.231 4.236 1.00 0.00 C ATOM 253 O GLU A 15 0.759 0.036 4.307 1.00 0.00 O ATOM 254 CB GLU A 15 -0.241 2.690 5.812 1.00 0.00 C ATOM 255 CG GLU A 15 -0.356 3.286 7.208 1.00 0.00 C ATOM 256 CD GLU A 15 -1.711 3.899 7.429 1.00 0.00 C ATOM 257 OE1 GLU A 15 -2.492 3.916 6.508 1.00 0.00 O ATOM 258 OE2 GLU A 15 -2.006 4.249 8.547 1.00 0.00 O ATOM 0 H GLU A 15 1.740 4.079 5.259 1.00 0.00 H new ATOM 0 HA GLU A 15 1.437 1.449 6.321 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.463 3.466 5.079 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.000 1.916 5.697 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.179 2.510 7.953 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.415 4.043 7.347 1.00 0.00 H new ATOM 265 N ALA A 16 1.295 1.849 3.087 1.00 0.00 N ATOM 266 CA ALA A 16 1.291 1.134 1.816 1.00 0.00 C ATOM 267 C ALA A 16 2.397 0.088 1.767 1.00 0.00 C ATOM 268 O ALA A 16 2.161 -1.063 1.403 1.00 0.00 O ATOM 269 CB ALA A 16 1.430 2.111 0.658 1.00 0.00 C ATOM 0 H ALA A 16 1.502 2.845 3.009 1.00 0.00 H new ATOM 0 HA ALA A 16 0.337 0.615 1.725 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.425 1.562 -0.284 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.597 2.814 0.673 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.368 2.658 0.754 1.00 0.00 H new ATOM 275 N ILE A 17 3.606 0.496 2.138 1.00 0.00 N ATOM 276 CA ILE A 17 4.748 -0.410 2.155 1.00 0.00 C ATOM 277 C ILE A 17 4.679 -1.363 3.342 1.00 0.00 C ATOM 278 O ILE A 17 5.316 -2.416 3.343 1.00 0.00 O ATOM 279 CB ILE A 17 6.080 0.361 2.206 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.181 1.170 3.501 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.213 1.271 0.994 1.00 0.00 C ATOM 282 CD1 ILE A 17 7.497 1.895 3.668 1.00 0.00 C ATOM 0 H ILE A 17 3.820 1.449 2.431 1.00 0.00 H new ATOM 0 HA ILE A 17 4.706 -0.984 1.230 1.00 0.00 H new ATOM 0 HB ILE A 17 6.898 -0.359 2.187 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.370 1.898 3.527 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.036 0.500 4.349 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.160 1.809 1.045 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.185 0.672 0.084 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.390 1.985 0.983 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.492 2.446 4.609 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.313 1.172 3.675 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.636 2.591 2.841 1.00 0.00 H new ATOM 294 N LYS A 18 3.901 -0.987 4.351 1.00 0.00 N ATOM 295 CA LYS A 18 3.630 -1.869 5.480 1.00 0.00 C ATOM 296 C LYS A 18 2.817 -3.082 5.047 1.00 0.00 C ATOM 297 O LYS A 18 3.136 -4.215 5.409 1.00 0.00 O ATOM 298 CB LYS A 18 2.896 -1.111 6.588 1.00 0.00 C ATOM 299 CG LYS A 18 2.596 -1.944 7.827 1.00 0.00 C ATOM 300 CD LYS A 18 1.923 -1.109 8.906 1.00 0.00 C ATOM 301 CE LYS A 18 1.588 -1.949 10.129 1.00 0.00 C ATOM 302 NZ LYS A 18 0.891 -1.154 11.176 1.00 0.00 N ATOM 0 H LYS A 18 3.446 -0.076 4.410 1.00 0.00 H new ATOM 0 HA LYS A 18 4.587 -2.220 5.867 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.496 -0.249 6.881 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.958 -0.726 6.188 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.952 -2.781 7.558 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.522 -2.367 8.216 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.579 -0.288 9.195 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.011 -0.663 8.508 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.959 -2.788 9.832 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.505 -2.369 10.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.681 -1.763 11.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.501 -0.368 11.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.003 -0.774 10.790 1.00 0.00 H new ATOM 316 N GLU A 19 1.766 -2.838 4.274 1.00 0.00 N ATOM 317 CA GLU A 19 0.925 -3.914 3.762 1.00 0.00 C ATOM 318 C GLU A 19 1.702 -4.815 2.811 1.00 0.00 C ATOM 319 O GLU A 19 1.502 -6.030 2.789 1.00 0.00 O ATOM 320 CB GLU A 19 -0.306 -3.343 3.056 1.00 0.00 C ATOM 321 CG GLU A 19 -1.329 -2.710 3.989 1.00 0.00 C ATOM 322 CD GLU A 19 -2.457 -2.083 3.219 1.00 0.00 C ATOM 323 OE1 GLU A 19 -2.402 -2.085 2.013 1.00 0.00 O ATOM 324 OE2 GLU A 19 -3.428 -1.704 3.831 1.00 0.00 O ATOM 0 H GLU A 19 1.475 -1.903 3.987 1.00 0.00 H new ATOM 0 HA GLU A 19 0.599 -4.514 4.611 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.019 -2.595 2.332 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.790 -4.141 2.494 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.725 -3.467 4.666 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.843 -1.954 4.606 1.00 0.00 H new ATOM 331 N LEU A 20 2.588 -4.213 2.025 1.00 0.00 N ATOM 332 CA LEU A 20 3.383 -4.958 1.054 1.00 0.00 C ATOM 333 C LEU A 20 4.401 -5.853 1.748 1.00 0.00 C ATOM 334 O LEU A 20 4.519 -7.037 1.431 1.00 0.00 O ATOM 335 CB LEU A 20 4.088 -3.992 0.094 1.00 0.00 C ATOM 336 CG LEU A 20 3.186 -3.360 -0.974 1.00 0.00 C ATOM 337 CD1 LEU A 20 3.920 -2.221 -1.669 1.00 0.00 C ATOM 338 CD2 LEU A 20 2.766 -4.423 -1.979 1.00 0.00 C ATOM 0 H LEU A 20 2.774 -3.210 2.041 1.00 0.00 H new ATOM 0 HA LEU A 20 2.709 -5.596 0.482 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.547 -3.194 0.678 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.896 -4.526 -0.405 1.00 0.00 H new ATOM 0 HG LEU A 20 2.293 -2.952 -0.501 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.272 -1.778 -2.425 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.192 -1.462 -0.935 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.822 -2.606 -2.144 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.125 -3.974 -2.738 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.652 -4.844 -2.455 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.220 -5.214 -1.465 1.00 0.00 H new ATOM 350 N VAL A 21 5.136 -5.282 2.697 1.00 0.00 N ATOM 351 CA VAL A 21 6.183 -6.013 3.400 1.00 0.00 C ATOM 352 C VAL A 21 5.593 -7.062 4.332 1.00 0.00 C ATOM 353 O VAL A 21 6.239 -8.061 4.646 1.00 0.00 O ATOM 354 CB VAL A 21 7.084 -5.065 4.214 1.00 0.00 C ATOM 355 CG1 VAL A 21 6.380 -4.627 5.491 1.00 0.00 C ATOM 356 CG2 VAL A 21 8.407 -5.738 4.542 1.00 0.00 C ATOM 0 H VAL A 21 5.025 -4.313 2.997 1.00 0.00 H new ATOM 0 HA VAL A 21 6.786 -6.508 2.638 1.00 0.00 H new ATOM 0 HB VAL A 21 7.287 -4.181 3.610 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.031 -3.958 6.054 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.456 -4.107 5.237 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.148 -5.503 6.097 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.031 -5.054 5.117 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.222 -6.639 5.127 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.919 -6.005 3.617 1.00 0.00 H new ATOM 366 N ASP A 22 4.361 -6.830 4.771 1.00 0.00 N ATOM 367 CA ASP A 22 3.625 -7.819 5.550 1.00 0.00 C ATOM 368 C ASP A 22 3.100 -8.940 4.663 1.00 0.00 C ATOM 369 O ASP A 22 3.047 -10.098 5.076 1.00 0.00 O ATOM 370 CB ASP A 22 2.468 -7.158 6.302 1.00 0.00 C ATOM 371 CG ASP A 22 2.892 -6.335 7.512 1.00 0.00 C ATOM 372 OD1 ASP A 22 4.022 -6.458 7.923 1.00 0.00 O ATOM 373 OD2 ASP A 22 2.141 -5.481 7.917 1.00 0.00 O ATOM 0 H ASP A 22 3.850 -5.964 4.600 1.00 0.00 H new ATOM 0 HA ASP A 22 4.315 -8.252 6.274 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.924 -6.513 5.612 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.774 -7.932 6.630 1.00 0.00 H new ATOM 378 N ALA A 23 2.713 -8.588 3.441 1.00 0.00 N ATOM 379 CA ALA A 23 2.253 -9.574 2.470 1.00 0.00 C ATOM 380 C ALA A 23 3.421 -10.352 1.880 1.00 0.00 C ATOM 381 O ALA A 23 3.240 -11.430 1.314 1.00 0.00 O ATOM 382 CB ALA A 23 1.452 -8.897 1.367 1.00 0.00 C ATOM 0 H ALA A 23 2.709 -7.627 3.100 1.00 0.00 H new ATOM 0 HA ALA A 23 1.607 -10.282 2.988 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.115 -9.646 0.650 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.587 -8.395 1.801 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.079 -8.164 0.859 1.00 0.00 H new ATOM 388 N GLY A 24 4.623 -9.799 2.014 1.00 0.00 N ATOM 389 CA GLY A 24 5.827 -10.454 1.517 1.00 0.00 C ATOM 390 C GLY A 24 6.069 -10.122 0.051 1.00 0.00 C ATOM 391 O GLY A 24 6.735 -10.871 -0.663 1.00 0.00 O ATOM 0 H GLY A 24 4.788 -8.898 2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.686 -10.140 2.110 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.733 -11.533 1.638 1.00 0.00 H new ATOM 395 N ILE A 25 5.525 -8.995 -0.393 1.00 0.00 N ATOM 396 CA ILE A 25 5.657 -8.575 -1.783 1.00 0.00 C ATOM 397 C ILE A 25 6.815 -7.600 -1.955 1.00 0.00 C ATOM 398 O ILE A 25 6.614 -6.387 -2.021 1.00 0.00 O ATOM 399 CB ILE A 25 4.365 -7.919 -2.302 1.00 0.00 C ATOM 400 CG1 ILE A 25 3.178 -8.871 -2.133 1.00 0.00 C ATOM 401 CG2 ILE A 25 4.522 -7.512 -3.759 1.00 0.00 C ATOM 402 CD1 ILE A 25 1.832 -8.206 -2.305 1.00 0.00 C ATOM 0 H ILE A 25 4.987 -8.354 0.191 1.00 0.00 H new ATOM 0 HA ILE A 25 5.854 -9.475 -2.365 1.00 0.00 H new ATOM 0 HB ILE A 25 4.172 -7.021 -1.715 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.268 -9.681 -2.857 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.225 -9.323 -1.142 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.599 -7.050 -4.109 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.342 -6.800 -3.852 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.738 -8.394 -4.362 1.00 0.00 H new ATOM 0 HD11 ILE A 25 1.042 -8.944 -2.171 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.720 -7.415 -1.563 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.763 -7.778 -3.305 1.00 0.00 H new ATOM 414 N ALA A 26 8.028 -8.136 -2.028 1.00 0.00 N ATOM 415 CA ALA A 26 9.228 -7.311 -2.106 1.00 0.00 C ATOM 416 C ALA A 26 9.268 -6.518 -3.405 1.00 0.00 C ATOM 417 O ALA A 26 9.628 -5.341 -3.414 1.00 0.00 O ATOM 418 CB ALA A 26 10.474 -8.174 -1.970 1.00 0.00 C ATOM 0 H ALA A 26 8.207 -9.140 -2.035 1.00 0.00 H new ATOM 0 HA ALA A 26 9.202 -6.600 -1.280 1.00 0.00 H new ATOM 0 HB1 ALA A 26 11.361 -7.544 -2.030 1.00 0.00 H new ATOM 0 HB2 ALA A 26 10.458 -8.687 -1.009 1.00 0.00 H new ATOM 0 HB3 ALA A 26 10.496 -8.910 -2.774 1.00 0.00 H new ATOM 424 N GLU A 27 8.894 -7.168 -4.502 1.00 0.00 N ATOM 425 CA GLU A 27 8.949 -6.545 -5.819 1.00 0.00 C ATOM 426 C GLU A 27 8.264 -5.185 -5.814 1.00 0.00 C ATOM 427 O GLU A 27 8.830 -4.192 -6.270 1.00 0.00 O ATOM 428 CB GLU A 27 8.307 -7.454 -6.869 1.00 0.00 C ATOM 429 CG GLU A 27 8.315 -6.886 -8.281 1.00 0.00 C ATOM 430 CD GLU A 27 7.704 -7.849 -9.261 1.00 0.00 C ATOM 431 OE1 GLU A 27 7.333 -8.924 -8.855 1.00 0.00 O ATOM 432 OE2 GLU A 27 7.505 -7.470 -10.391 1.00 0.00 O ATOM 0 H GLU A 27 8.549 -8.128 -4.505 1.00 0.00 H new ATOM 0 HA GLU A 27 9.998 -6.397 -6.074 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.829 -8.411 -6.872 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.276 -7.655 -6.577 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.764 -5.946 -8.300 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.339 -6.661 -8.579 1.00 0.00 H new ATOM 439 N LYS A 28 7.042 -5.146 -5.294 1.00 0.00 N ATOM 440 CA LYS A 28 6.252 -3.921 -5.285 1.00 0.00 C ATOM 441 C LYS A 28 6.622 -3.035 -4.103 1.00 0.00 C ATOM 442 O LYS A 28 6.504 -1.812 -4.169 1.00 0.00 O ATOM 443 CB LYS A 28 4.758 -4.247 -5.250 1.00 0.00 C ATOM 444 CG LYS A 28 4.282 -5.143 -6.385 1.00 0.00 C ATOM 445 CD LYS A 28 4.586 -4.526 -7.742 1.00 0.00 C ATOM 446 CE LYS A 28 4.293 -5.501 -8.874 1.00 0.00 C ATOM 447 NZ LYS A 28 4.575 -4.907 -10.207 1.00 0.00 N ATOM 0 H LYS A 28 6.577 -5.950 -4.873 1.00 0.00 H new ATOM 0 HA LYS A 28 6.474 -3.375 -6.202 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.526 -4.730 -4.301 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.194 -3.314 -5.279 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.766 -6.117 -6.310 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.209 -5.312 -6.292 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.990 -3.623 -7.874 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.633 -4.226 -7.780 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.895 -6.400 -8.743 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.248 -5.807 -8.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.362 -5.604 -10.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.982 -4.063 -10.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.578 -4.638 -10.262 1.00 0.00 H new ATOM 461 N TYR A 29 7.072 -3.660 -3.020 1.00 0.00 N ATOM 462 CA TYR A 29 7.588 -2.925 -1.870 1.00 0.00 C ATOM 463 C TYR A 29 8.666 -1.934 -2.289 1.00 0.00 C ATOM 464 O TYR A 29 8.719 -0.812 -1.785 1.00 0.00 O ATOM 465 CB TYR A 29 8.144 -3.894 -0.823 1.00 0.00 C ATOM 466 CG TYR A 29 8.779 -3.209 0.368 1.00 0.00 C ATOM 467 CD1 TYR A 29 8.006 -2.768 1.431 1.00 0.00 C ATOM 468 CD2 TYR A 29 10.150 -3.009 0.424 1.00 0.00 C ATOM 469 CE1 TYR A 29 8.581 -2.143 2.521 1.00 0.00 C ATOM 470 CE2 TYR A 29 10.736 -2.385 1.509 1.00 0.00 C ATOM 471 CZ TYR A 29 9.948 -1.954 2.555 1.00 0.00 C ATOM 472 OH TYR A 29 10.526 -1.333 3.639 1.00 0.00 O ATOM 0 H TYR A 29 7.090 -4.674 -2.914 1.00 0.00 H new ATOM 0 HA TYR A 29 6.761 -2.365 -1.433 1.00 0.00 H new ATOM 0 HB2 TYR A 29 7.337 -4.537 -0.472 1.00 0.00 H new ATOM 0 HB3 TYR A 29 8.884 -4.540 -1.296 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.936 -2.915 1.407 1.00 0.00 H new ATOM 0 HD2 TYR A 29 10.770 -3.346 -0.394 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.965 -1.805 3.341 1.00 0.00 H new ATOM 0 HE2 TYR A 29 11.805 -2.236 1.537 1.00 0.00 H new ATOM 0 HH TYR A 29 11.496 -1.279 3.507 1.00 0.00 H new ATOM 482 N PHE A 30 9.523 -2.353 -3.213 1.00 0.00 N ATOM 483 CA PHE A 30 10.646 -1.530 -3.646 1.00 0.00 C ATOM 484 C PHE A 30 10.287 -0.714 -4.881 1.00 0.00 C ATOM 485 O PHE A 30 10.814 0.379 -5.089 1.00 0.00 O ATOM 486 CB PHE A 30 11.871 -2.403 -3.929 1.00 0.00 C ATOM 487 CG PHE A 30 12.482 -3.009 -2.697 1.00 0.00 C ATOM 488 CD1 PHE A 30 13.140 -2.214 -1.770 1.00 0.00 C ATOM 489 CD2 PHE A 30 12.398 -4.372 -2.463 1.00 0.00 C ATOM 490 CE1 PHE A 30 13.704 -2.770 -0.638 1.00 0.00 C ATOM 491 CE2 PHE A 30 12.960 -4.930 -1.329 1.00 0.00 C ATOM 492 CZ PHE A 30 13.613 -4.129 -0.418 1.00 0.00 C ATOM 0 H PHE A 30 9.461 -3.259 -3.677 1.00 0.00 H new ATOM 0 HA PHE A 30 10.884 -0.838 -2.838 1.00 0.00 H new ATOM 0 HB2 PHE A 30 11.586 -3.203 -4.612 1.00 0.00 H new ATOM 0 HB3 PHE A 30 12.624 -1.802 -4.439 1.00 0.00 H new ATOM 0 HD1 PHE A 30 13.212 -1.149 -1.935 1.00 0.00 H new ATOM 0 HD2 PHE A 30 11.888 -5.006 -3.174 1.00 0.00 H new ATOM 0 HE1 PHE A 30 14.216 -2.141 0.075 1.00 0.00 H new ATOM 0 HE2 PHE A 30 12.887 -5.994 -1.158 1.00 0.00 H new ATOM 0 HZ PHE A 30 14.053 -4.564 0.467 1.00 0.00 H new ATOM 502 N LYS A 31 9.388 -1.252 -5.698 1.00 0.00 N ATOM 503 CA LYS A 31 9.076 -0.657 -6.992 1.00 0.00 C ATOM 504 C LYS A 31 7.796 0.166 -6.925 1.00 0.00 C ATOM 505 O LYS A 31 7.807 1.369 -7.184 1.00 0.00 O ATOM 506 CB LYS A 31 8.950 -1.741 -8.064 1.00 0.00 C ATOM 507 CG LYS A 31 10.248 -2.476 -8.370 1.00 0.00 C ATOM 508 CD LYS A 31 10.067 -3.463 -9.515 1.00 0.00 C ATOM 509 CE LYS A 31 11.349 -4.235 -9.788 1.00 0.00 C ATOM 510 NZ LYS A 31 11.188 -5.202 -10.908 1.00 0.00 N ATOM 0 H LYS A 31 8.862 -2.100 -5.487 1.00 0.00 H new ATOM 0 HA LYS A 31 9.896 0.010 -7.259 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.202 -2.467 -7.744 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.579 -1.286 -8.982 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.025 -1.756 -8.627 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.587 -3.006 -7.480 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.265 -4.160 -9.273 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.764 -2.928 -10.415 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.150 -3.535 -10.025 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.649 -4.770 -8.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.084 -5.707 -11.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.441 -5.886 -10.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.927 -4.689 -11.774 1.00 0.00 H new ATOM 524 N LEU A 32 6.695 -0.490 -6.577 1.00 0.00 N ATOM 525 CA LEU A 32 5.371 0.105 -6.720 1.00 0.00 C ATOM 526 C LEU A 32 5.295 1.455 -6.018 1.00 0.00 C ATOM 527 O LEU A 32 5.030 2.479 -6.647 1.00 0.00 O ATOM 528 CB LEU A 32 4.301 -0.845 -6.169 1.00 0.00 C ATOM 529 CG LEU A 32 2.863 -0.310 -6.222 1.00 0.00 C ATOM 530 CD1 LEU A 32 2.432 -0.118 -7.669 1.00 0.00 C ATOM 531 CD2 LEU A 32 1.934 -1.279 -5.505 1.00 0.00 C ATOM 0 H LEU A 32 6.693 -1.435 -6.193 1.00 0.00 H new ATOM 0 HA LEU A 32 5.186 0.268 -7.782 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.345 -1.780 -6.728 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.546 -1.081 -5.133 1.00 0.00 H new ATOM 0 HG LEU A 32 2.815 0.657 -5.721 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.411 0.262 -7.697 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.098 0.595 -8.155 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.478 -1.073 -8.192 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.913 -0.899 -5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.977 -2.253 -5.993 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.246 -1.380 -4.465 1.00 0.00 H new ATOM 543 N ILE A 33 5.529 1.449 -4.711 1.00 0.00 N ATOM 544 CA ILE A 33 5.309 2.633 -3.888 1.00 0.00 C ATOM 545 C ILE A 33 6.404 3.668 -4.108 1.00 0.00 C ATOM 546 O ILE A 33 6.170 4.870 -3.982 1.00 0.00 O ATOM 547 CB ILE A 33 5.245 2.277 -2.391 1.00 0.00 C ATOM 548 CG1 ILE A 33 4.129 1.261 -2.131 1.00 0.00 C ATOM 549 CG2 ILE A 33 5.032 3.530 -1.555 1.00 0.00 C ATOM 550 CD1 ILE A 33 2.770 1.706 -2.622 1.00 0.00 C ATOM 0 H ILE A 33 5.871 0.637 -4.198 1.00 0.00 H new ATOM 0 HA ILE A 33 4.351 3.053 -4.193 1.00 0.00 H new ATOM 0 HB ILE A 33 6.195 1.828 -2.101 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.389 0.319 -2.614 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.072 1.065 -1.060 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.989 3.260 -0.500 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.858 4.222 -1.719 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.096 4.007 -1.846 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.033 0.934 -2.402 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.487 2.631 -2.120 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.809 1.874 -3.698 1.00 0.00 H new ATOM 562 N ALA A 34 7.602 3.194 -4.436 1.00 0.00 N ATOM 563 CA ALA A 34 8.719 4.081 -4.737 1.00 0.00 C ATOM 564 C ALA A 34 8.453 4.897 -5.995 1.00 0.00 C ATOM 565 O ALA A 34 9.057 5.949 -6.204 1.00 0.00 O ATOM 566 CB ALA A 34 10.005 3.280 -4.883 1.00 0.00 C ATOM 0 H ALA A 34 7.824 2.200 -4.500 1.00 0.00 H new ATOM 0 HA ALA A 34 8.831 4.777 -3.906 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.831 3.955 -5.108 1.00 0.00 H new ATOM 0 HB2 ALA A 34 10.212 2.751 -3.953 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.895 2.559 -5.693 1.00 0.00 H new ATOM 572 N ASN A 35 7.543 4.407 -6.830 1.00 0.00 N ATOM 573 CA ASN A 35 7.180 5.100 -8.060 1.00 0.00 C ATOM 574 C ASN A 35 5.947 5.972 -7.859 1.00 0.00 C ATOM 575 O ASN A 35 5.250 6.309 -8.816 1.00 0.00 O ATOM 576 CB ASN A 35 6.952 4.124 -9.200 1.00 0.00 C ATOM 577 CG ASN A 35 8.210 3.468 -9.697 1.00 0.00 C ATOM 578 OD1 ASN A 35 9.312 4.018 -9.574 1.00 0.00 O ATOM 579 ND2 ASN A 35 8.045 2.335 -10.329 1.00 0.00 N ATOM 0 H ASN A 35 7.043 3.531 -6.677 1.00 0.00 H new ATOM 0 HA ASN A 35 8.018 5.744 -8.325 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.256 3.352 -8.872 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.477 4.651 -10.027 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.846 1.864 -10.748 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.115 1.923 -10.402 1.00 0.00 H new ATOM 586 N ALA A 36 5.683 6.334 -6.608 1.00 0.00 N ATOM 587 CA ALA A 36 4.588 7.242 -6.288 1.00 0.00 C ATOM 588 C ALA A 36 4.997 8.693 -6.504 1.00 0.00 C ATOM 589 O ALA A 36 6.107 9.095 -6.154 1.00 0.00 O ATOM 590 CB ALA A 36 4.122 7.027 -4.856 1.00 0.00 C ATOM 0 H ALA A 36 6.213 6.012 -5.798 1.00 0.00 H new ATOM 0 HA ALA A 36 3.760 7.023 -6.962 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.304 7.712 -4.633 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.778 6.000 -4.736 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.950 7.215 -4.172 1.00 0.00 H new ATOM 596 N LYS A 37 4.093 9.479 -7.082 1.00 0.00 N ATOM 597 CA LYS A 37 4.339 10.898 -7.301 1.00 0.00 C ATOM 598 C LYS A 37 3.562 11.752 -6.309 1.00 0.00 C ATOM 599 O LYS A 37 4.099 12.700 -5.736 1.00 0.00 O ATOM 600 CB LYS A 37 3.972 11.290 -8.734 1.00 0.00 C ATOM 601 CG LYS A 37 4.849 10.656 -9.804 1.00 0.00 C ATOM 602 CD LYS A 37 4.453 11.126 -11.196 1.00 0.00 C ATOM 603 CE LYS A 37 5.308 10.469 -12.269 1.00 0.00 C ATOM 604 NZ LYS A 37 4.826 10.790 -13.639 1.00 0.00 N ATOM 0 H LYS A 37 3.182 9.155 -7.407 1.00 0.00 H new ATOM 0 HA LYS A 37 5.402 11.080 -7.146 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.935 11.011 -8.920 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.032 12.374 -8.828 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.893 10.907 -9.617 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.767 9.571 -9.748 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.403 10.895 -11.374 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.557 12.209 -11.259 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.341 10.799 -12.162 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.302 9.388 -12.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.436 10.323 -14.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.849 10.453 -13.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.856 11.819 -13.785 1.00 0.00 H new ATOM 618 N THR A 38 2.292 11.412 -6.110 1.00 0.00 N ATOM 619 CA THR A 38 1.466 12.084 -5.114 1.00 0.00 C ATOM 620 C THR A 38 0.898 11.090 -4.108 1.00 0.00 C ATOM 621 O THR A 38 1.010 9.878 -4.288 1.00 0.00 O ATOM 622 CB THR A 38 0.306 12.856 -5.770 1.00 0.00 C ATOM 623 OG1 THR A 38 -0.607 11.929 -6.372 1.00 0.00 O ATOM 624 CG2 THR A 38 0.832 13.808 -6.833 1.00 0.00 C ATOM 0 H THR A 38 1.813 10.674 -6.626 1.00 0.00 H new ATOM 0 HA THR A 38 2.113 12.791 -4.595 1.00 0.00 H new ATOM 0 HB THR A 38 -0.207 13.435 -5.002 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.255 12.418 -6.921 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.002 14.345 -7.286 1.00 0.00 H new ATOM 0 HG22 THR A 38 1.517 14.522 -6.375 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.358 13.241 -7.601 1.00 0.00 H new ATOM 632 N VAL A 39 0.287 11.611 -3.050 1.00 0.00 N ATOM 633 CA VAL A 39 -0.397 10.775 -2.071 1.00 0.00 C ATOM 634 C VAL A 39 -1.616 10.097 -2.683 1.00 0.00 C ATOM 635 O VAL A 39 -2.061 9.052 -2.209 1.00 0.00 O ATOM 636 CB VAL A 39 -0.838 11.590 -0.841 1.00 0.00 C ATOM 637 CG1 VAL A 39 -2.051 12.445 -1.175 1.00 0.00 C ATOM 638 CG2 VAL A 39 -1.144 10.666 0.328 1.00 0.00 C ATOM 0 H VAL A 39 0.251 12.610 -2.848 1.00 0.00 H new ATOM 0 HA VAL A 39 0.317 10.015 -1.754 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.020 12.250 -0.554 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.349 13.014 -0.294 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.800 13.132 -1.983 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.874 11.802 -1.487 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.454 11.259 1.189 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.946 9.982 0.051 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.252 10.095 0.583 1.00 0.00 H new ATOM 648 N GLU A 40 -2.154 10.699 -3.739 1.00 0.00 N ATOM 649 CA GLU A 40 -3.225 10.080 -4.510 1.00 0.00 C ATOM 650 C GLU A 40 -2.697 8.940 -5.372 1.00 0.00 C ATOM 651 O GLU A 40 -3.377 7.935 -5.573 1.00 0.00 O ATOM 652 CB GLU A 40 -3.925 11.121 -5.386 1.00 0.00 C ATOM 653 CG GLU A 40 -4.738 12.150 -4.614 1.00 0.00 C ATOM 654 CD GLU A 40 -5.335 13.178 -5.534 1.00 0.00 C ATOM 655 OE1 GLU A 40 -5.082 13.110 -6.713 1.00 0.00 O ATOM 656 OE2 GLU A 40 -6.133 13.962 -5.078 1.00 0.00 O ATOM 0 H GLU A 40 -1.865 11.616 -4.080 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.947 9.667 -3.805 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -3.174 11.641 -5.981 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.584 10.606 -6.085 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.533 11.648 -4.062 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.101 12.643 -3.879 1.00 0.00 H new ATOM 663 N GLY A 41 -1.479 9.104 -5.878 1.00 0.00 N ATOM 664 CA GLY A 41 -0.765 8.008 -6.522 1.00 0.00 C ATOM 665 C GLY A 41 -0.540 6.852 -5.555 1.00 0.00 C ATOM 666 O GLY A 41 -0.664 5.686 -5.928 1.00 0.00 O ATOM 0 H GLY A 41 -0.966 9.985 -5.854 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.332 7.658 -7.385 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.195 8.365 -6.895 1.00 0.00 H new ATOM 670 N VAL A 42 -0.211 7.184 -4.311 1.00 0.00 N ATOM 671 CA VAL A 42 -0.073 6.181 -3.262 1.00 0.00 C ATOM 672 C VAL A 42 -1.405 5.501 -2.971 1.00 0.00 C ATOM 673 O VAL A 42 -1.467 4.285 -2.798 1.00 0.00 O ATOM 674 CB VAL A 42 0.475 6.795 -1.961 1.00 0.00 C ATOM 675 CG1 VAL A 42 0.422 5.780 -0.829 1.00 0.00 C ATOM 676 CG2 VAL A 42 1.899 7.291 -2.163 1.00 0.00 C ATOM 0 H VAL A 42 -0.035 8.141 -4.005 1.00 0.00 H new ATOM 0 HA VAL A 42 0.637 5.439 -3.629 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.152 7.645 -1.692 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.813 6.231 0.083 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.610 5.470 -0.666 1.00 0.00 H new ATOM 0 HG13 VAL A 42 1.025 4.911 -1.091 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.270 7.722 -1.233 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.537 6.457 -2.456 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.912 8.050 -2.945 1.00 0.00 H new ATOM 686 N TRP A 43 -2.469 6.295 -2.917 1.00 0.00 N ATOM 687 CA TRP A 43 -3.804 5.771 -2.658 1.00 0.00 C ATOM 688 C TRP A 43 -4.270 4.866 -3.792 1.00 0.00 C ATOM 689 O TRP A 43 -4.996 3.897 -3.566 1.00 0.00 O ATOM 690 CB TRP A 43 -4.798 6.917 -2.460 1.00 0.00 C ATOM 691 CG TRP A 43 -4.588 7.677 -1.185 1.00 0.00 C ATOM 692 CD1 TRP A 43 -3.993 7.216 -0.050 1.00 0.00 C ATOM 693 CD2 TRP A 43 -4.970 9.032 -0.918 1.00 0.00 C ATOM 694 NE1 TRP A 43 -3.982 8.197 0.911 1.00 0.00 N ATOM 695 CE2 TRP A 43 -4.576 9.323 0.400 1.00 0.00 C ATOM 696 CE3 TRP A 43 -5.609 10.027 -1.667 1.00 0.00 C ATOM 697 CZ2 TRP A 43 -4.798 10.560 0.986 1.00 0.00 C ATOM 698 CZ3 TRP A 43 -5.830 11.267 -1.080 1.00 0.00 C ATOM 699 CH2 TRP A 43 -5.435 11.527 0.208 1.00 0.00 C ATOM 0 H TRP A 43 -2.432 7.306 -3.049 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.758 5.178 -1.745 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.719 7.605 -3.301 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.811 6.515 -2.471 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -3.588 6.223 0.076 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.596 8.104 1.850 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -5.924 9.835 -2.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -4.491 10.766 2.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -6.323 12.042 -1.649 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -5.622 12.504 0.630 1.00 0.00 H new ATOM 710 N THR A 44 -3.849 5.187 -5.010 1.00 0.00 N ATOM 711 CA THR A 44 -4.067 4.309 -6.153 1.00 0.00 C ATOM 712 C THR A 44 -3.304 2.999 -5.994 1.00 0.00 C ATOM 713 O THR A 44 -3.836 1.923 -6.267 1.00 0.00 O ATOM 714 CB THR A 44 -3.643 4.980 -7.471 1.00 0.00 C ATOM 715 OG1 THR A 44 -4.452 6.142 -7.700 1.00 0.00 O ATOM 716 CG2 THR A 44 -3.806 4.016 -8.637 1.00 0.00 C ATOM 0 H THR A 44 -3.354 6.051 -5.231 1.00 0.00 H new ATOM 0 HA THR A 44 -5.137 4.102 -6.190 1.00 0.00 H new ATOM 0 HB THR A 44 -2.594 5.267 -7.394 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.210 6.841 -7.057 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.501 4.508 -9.561 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.184 3.137 -8.472 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.850 3.712 -8.715 1.00 0.00 H new ATOM 724 N TYR A 45 -2.056 3.098 -5.550 1.00 0.00 N ATOM 725 CA TYR A 45 -1.229 1.920 -5.322 1.00 0.00 C ATOM 726 C TYR A 45 -1.780 1.072 -4.182 1.00 0.00 C ATOM 727 O TYR A 45 -1.616 -0.148 -4.166 1.00 0.00 O ATOM 728 CB TYR A 45 0.215 2.328 -5.021 1.00 0.00 C ATOM 729 CG TYR A 45 0.912 3.011 -6.176 1.00 0.00 C ATOM 730 CD1 TYR A 45 0.381 2.965 -7.457 1.00 0.00 C ATOM 731 CD2 TYR A 45 2.099 3.703 -5.983 1.00 0.00 C ATOM 732 CE1 TYR A 45 1.013 3.585 -8.517 1.00 0.00 C ATOM 733 CE2 TYR A 45 2.740 4.328 -7.034 1.00 0.00 C ATOM 734 CZ TYR A 45 2.194 4.268 -8.300 1.00 0.00 C ATOM 735 OH TYR A 45 2.828 4.889 -9.351 1.00 0.00 O ATOM 0 H TYR A 45 -1.595 3.983 -5.341 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.246 1.321 -6.233 1.00 0.00 H new ATOM 0 HB2 TYR A 45 0.222 2.996 -4.159 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.782 1.440 -4.741 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -0.544 2.434 -7.628 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.529 3.754 -4.994 1.00 0.00 H new ATOM 0 HE1 TYR A 45 0.587 3.536 -9.508 1.00 0.00 H new ATOM 0 HE2 TYR A 45 3.664 4.861 -6.866 1.00 0.00 H new ATOM 0 HH TYR A 45 3.653 5.311 -9.032 1.00 0.00 H new ATOM 745 N LYS A 46 -2.434 1.726 -3.228 1.00 0.00 N ATOM 746 CA LYS A 46 -3.059 1.028 -2.111 1.00 0.00 C ATOM 747 C LYS A 46 -4.007 -0.059 -2.601 1.00 0.00 C ATOM 748 O LYS A 46 -4.010 -1.175 -2.079 1.00 0.00 O ATOM 749 CB LYS A 46 -3.810 2.015 -1.216 1.00 0.00 C ATOM 750 CG LYS A 46 -4.447 1.386 0.016 1.00 0.00 C ATOM 751 CD LYS A 46 -5.130 2.435 0.883 1.00 0.00 C ATOM 752 CE LYS A 46 -5.797 1.804 2.095 1.00 0.00 C ATOM 753 NZ LYS A 46 -6.463 2.819 2.955 1.00 0.00 N ATOM 0 H LYS A 46 -2.545 2.740 -3.206 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.268 0.554 -1.530 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.119 2.794 -0.895 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.588 2.501 -1.804 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.175 0.635 -0.292 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.684 0.870 0.599 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.397 3.171 1.212 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.875 2.969 0.292 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.532 1.071 1.764 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.051 1.266 2.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.905 2.347 3.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.758 3.505 3.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.193 3.315 2.405 1.00 0.00 H new ATOM 767 N ASP A 47 -4.808 0.272 -3.607 1.00 0.00 N ATOM 768 CA ASP A 47 -5.694 -0.703 -4.233 1.00 0.00 C ATOM 769 C ASP A 47 -4.902 -1.762 -4.989 1.00 0.00 C ATOM 770 O ASP A 47 -5.285 -2.931 -5.022 1.00 0.00 O ATOM 771 CB ASP A 47 -6.675 -0.006 -5.180 1.00 0.00 C ATOM 772 CG ASP A 47 -7.768 0.789 -4.478 1.00 0.00 C ATOM 773 OD1 ASP A 47 -7.923 0.628 -3.291 1.00 0.00 O ATOM 774 OD2 ASP A 47 -8.330 1.661 -5.097 1.00 0.00 O ATOM 0 H ASP A 47 -4.862 1.209 -4.007 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.256 -1.198 -3.441 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.117 0.665 -5.833 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.141 -0.757 -5.818 1.00 0.00 H new ATOM 779 N GLU A 48 -3.794 -1.346 -5.593 1.00 0.00 N ATOM 780 CA GLU A 48 -2.929 -2.264 -6.325 1.00 0.00 C ATOM 781 C GLU A 48 -2.283 -3.276 -5.388 1.00 0.00 C ATOM 782 O GLU A 48 -2.037 -4.420 -5.770 1.00 0.00 O ATOM 783 CB GLU A 48 -1.852 -1.491 -7.088 1.00 0.00 C ATOM 784 CG GLU A 48 -2.380 -0.643 -8.237 1.00 0.00 C ATOM 785 CD GLU A 48 -3.111 -1.485 -9.245 1.00 0.00 C ATOM 786 OE1 GLU A 48 -2.554 -2.459 -9.693 1.00 0.00 O ATOM 787 OE2 GLU A 48 -4.265 -1.220 -9.485 1.00 0.00 O ATOM 0 H GLU A 48 -3.474 -0.378 -5.590 1.00 0.00 H new ATOM 0 HA GLU A 48 -3.547 -2.807 -7.039 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.322 -0.844 -6.389 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.123 -2.200 -7.481 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.049 0.125 -7.848 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.551 -0.128 -8.723 1.00 0.00 H new ATOM 794 N ILE A 49 -2.010 -2.848 -4.161 1.00 0.00 N ATOM 795 CA ILE A 49 -1.428 -3.729 -3.154 1.00 0.00 C ATOM 796 C ILE A 49 -2.328 -4.927 -2.884 1.00 0.00 C ATOM 797 O ILE A 49 -1.861 -6.064 -2.816 1.00 0.00 O ATOM 798 CB ILE A 49 -1.171 -2.984 -1.831 1.00 0.00 C ATOM 799 CG1 ILE A 49 -0.056 -1.950 -2.009 1.00 0.00 C ATOM 800 CG2 ILE A 49 -0.819 -3.968 -0.727 1.00 0.00 C ATOM 801 CD1 ILE A 49 0.087 -0.999 -0.842 1.00 0.00 C ATOM 0 H ILE A 49 -2.182 -1.896 -3.839 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.476 -4.077 -3.555 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.083 -2.460 -1.544 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.890 -2.471 -2.159 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.249 -1.374 -2.914 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.640 -3.425 0.201 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.644 -4.667 -0.586 1.00 0.00 H new ATOM 0 HG23 ILE A 49 0.080 -4.519 -1.004 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.896 -0.297 -1.042 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.844 -0.449 -0.704 1.00 0.00 H new ATOM 0 HD13 ILE A 49 0.312 -1.564 0.062 1.00 0.00 H new ATOM 813 N LYS A 50 -3.622 -4.666 -2.733 1.00 0.00 N ATOM 814 CA LYS A 50 -4.603 -5.731 -2.559 1.00 0.00 C ATOM 815 C LYS A 50 -4.699 -6.601 -3.806 1.00 0.00 C ATOM 816 O LYS A 50 -4.926 -7.808 -3.718 1.00 0.00 O ATOM 817 CB LYS A 50 -5.975 -5.146 -2.221 1.00 0.00 C ATOM 818 CG LYS A 50 -6.065 -4.510 -0.839 1.00 0.00 C ATOM 819 CD LYS A 50 -7.450 -3.936 -0.584 1.00 0.00 C ATOM 820 CE LYS A 50 -7.533 -3.278 0.786 1.00 0.00 C ATOM 821 NZ LYS A 50 -8.869 -2.672 1.032 1.00 0.00 N ATOM 0 H LYS A 50 -4.016 -3.725 -2.728 1.00 0.00 H new ATOM 0 HA LYS A 50 -4.271 -6.357 -1.731 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.231 -4.397 -2.970 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.721 -5.937 -2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.832 -5.255 -0.078 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.320 -3.720 -0.751 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.691 -3.205 -1.356 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.193 -4.730 -0.654 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.323 -4.019 1.558 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.765 -2.508 0.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.883 -2.235 1.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.059 -1.947 0.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -9.600 -3.410 0.982 1.00 0.00 H new ATOM 835 N THR A 51 -4.523 -5.982 -4.968 1.00 0.00 N ATOM 836 CA THR A 51 -4.506 -6.712 -6.230 1.00 0.00 C ATOM 837 C THR A 51 -3.339 -7.689 -6.286 1.00 0.00 C ATOM 838 O THR A 51 -3.477 -8.809 -6.776 1.00 0.00 O ATOM 839 CB THR A 51 -4.419 -5.755 -7.435 1.00 0.00 C ATOM 840 OG1 THR A 51 -5.581 -4.916 -7.466 1.00 0.00 O ATOM 841 CG2 THR A 51 -4.331 -6.541 -8.735 1.00 0.00 C ATOM 0 H THR A 51 -4.390 -4.975 -5.062 1.00 0.00 H new ATOM 0 HA THR A 51 -5.443 -7.267 -6.284 1.00 0.00 H new ATOM 0 HB THR A 51 -3.523 -5.143 -7.331 1.00 0.00 H new ATOM 0 HG1 THR A 51 -5.543 -4.277 -6.724 1.00 0.00 H new ATOM 0 HG21 THR A 51 -4.270 -5.849 -9.575 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.442 -7.172 -8.719 1.00 0.00 H new ATOM 0 HG23 THR A 51 -5.217 -7.166 -8.843 1.00 0.00 H new ATOM 849 N PHE A 52 -2.188 -7.257 -5.781 1.00 0.00 N ATOM 850 CA PHE A 52 -0.986 -8.081 -5.801 1.00 0.00 C ATOM 851 C PHE A 52 -0.970 -9.061 -4.635 1.00 0.00 C ATOM 852 O PHE A 52 -0.335 -10.114 -4.704 1.00 0.00 O ATOM 853 CB PHE A 52 0.266 -7.202 -5.766 1.00 0.00 C ATOM 854 CG PHE A 52 0.423 -6.323 -6.974 1.00 0.00 C ATOM 855 CD1 PHE A 52 0.427 -6.866 -8.249 1.00 0.00 C ATOM 856 CD2 PHE A 52 0.566 -4.951 -6.837 1.00 0.00 C ATOM 857 CE1 PHE A 52 0.572 -6.059 -9.361 1.00 0.00 C ATOM 858 CE2 PHE A 52 0.710 -4.141 -7.947 1.00 0.00 C ATOM 859 CZ PHE A 52 0.714 -4.694 -9.209 1.00 0.00 C ATOM 0 H PHE A 52 -2.063 -6.340 -5.353 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.991 -8.655 -6.728 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.234 -6.576 -4.874 1.00 0.00 H new ATOM 0 HB3 PHE A 52 1.145 -7.841 -5.676 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.315 -7.933 -8.375 1.00 0.00 H new ATOM 0 HD2 PHE A 52 0.565 -4.510 -5.851 1.00 0.00 H new ATOM 0 HE1 PHE A 52 0.574 -6.496 -10.349 1.00 0.00 H new ATOM 0 HE2 PHE A 52 0.820 -3.073 -7.825 1.00 0.00 H new ATOM 0 HZ PHE A 52 0.828 -4.061 -10.077 1.00 0.00 H new