USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 337 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 :FLIP amide:sc= -0.263 F(o=-1.4,f=-0.26) 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 25 THR OG1 : rot 60:sc= -1.21! USER MOD Single : A 28 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.316) 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= -6.51! C(o=-6.5!,f=-12!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0498 USER MOD Single : A 44 THR OG1 : rot -106:sc= 0.115 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 -0.461 13.348 -4.560 1.00 0.00 N ATOM 146 CA LEU A 9 -0.325 12.077 -3.857 1.00 0.00 C ATOM 147 C LEU A 9 -1.024 10.958 -4.623 1.00 0.00 C ATOM 148 O LEU A 9 -0.610 9.799 -4.563 1.00 0.00 O ATOM 149 CB LEU A 9 -0.903 12.188 -2.448 1.00 0.00 C ATOM 150 CG LEU A 9 -2.295 12.816 -2.369 1.00 0.00 C ATOM 151 CD1 LEU A 9 -3.156 12.072 -1.363 1.00 0.00 C ATOM 152 CD2 LEU A 9 -2.196 14.291 -2.004 1.00 0.00 C ATOM 0 HA LEU A 9 0.736 11.837 -3.787 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.945 11.191 -2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.220 12.777 -1.836 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.766 12.737 -3.349 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.143 12.532 -1.319 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.254 11.030 -1.668 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.689 12.120 -0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.196 14.721 -1.952 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.706 14.394 -1.036 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.614 14.815 -2.762 1.00 0.00 H new ATOM 164 N LYS A 10 -2.094 11.317 -5.335 1.00 0.00 N ATOM 165 CA LYS A 10 -2.877 10.364 -6.118 1.00 0.00 C ATOM 166 C LYS A 10 -1.995 9.282 -6.737 1.00 0.00 C ATOM 167 O LYS A 10 -2.359 8.110 -6.748 1.00 0.00 O ATOM 168 CB LYS A 10 -3.644 11.097 -7.219 1.00 0.00 C ATOM 169 CG LYS A 10 -4.627 12.129 -6.690 1.00 0.00 C ATOM 170 CD LYS A 10 -4.587 13.411 -7.508 1.00 0.00 C ATOM 171 CE LYS A 10 -5.789 14.295 -7.218 1.00 0.00 C ATOM 172 NZ LYS A 10 -5.401 15.725 -7.057 1.00 0.00 N ATOM 0 H LYS A 10 -2.440 12.275 -5.384 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.580 9.878 -5.441 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.932 11.591 -7.880 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.185 10.367 -7.822 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.635 11.715 -6.710 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.395 12.354 -5.649 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.670 13.957 -7.286 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.562 13.166 -8.570 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.511 14.204 -8.030 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.284 13.949 -6.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.249 16.295 -6.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.732 15.816 -6.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.952 16.063 -7.932 1.00 0.00 H new ATOM 186 N GLN A 11 -0.830 9.675 -7.240 1.00 0.00 N ATOM 187 CA GLN A 11 0.093 8.719 -7.845 1.00 0.00 C ATOM 188 C GLN A 11 0.281 7.508 -6.934 1.00 0.00 C ATOM 189 O GLN A 11 0.148 6.364 -7.368 1.00 0.00 O ATOM 190 CB GLN A 11 1.446 9.380 -8.131 1.00 0.00 C ATOM 191 CG GLN A 11 1.922 10.310 -7.026 1.00 0.00 C ATOM 192 CD GLN A 11 3.209 9.836 -6.379 1.00 0.00 C ATOM 193 OE1 GLN A 11 3.273 9.921 -5.056 1.00 0.00 O flip ATOM 194 NE2 GLN A 11 4.135 9.396 -7.061 1.00 0.00 N flip ATOM 0 H GLN A 11 -0.503 10.641 -7.242 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.335 8.383 -8.790 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.194 8.602 -8.286 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.375 9.943 -9.061 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.072 11.309 -7.436 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.146 10.391 -6.265 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.043 9.348 -8.076 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.994 9.079 -6.611 1.00 0.00 H new ATOM 203 N ALA A 12 0.572 7.775 -5.664 1.00 0.00 N ATOM 204 CA ALA A 12 0.761 6.715 -4.682 1.00 0.00 C ATOM 205 C ALA A 12 -0.559 6.015 -4.376 1.00 0.00 C ATOM 206 O ALA A 12 -0.585 4.836 -4.022 1.00 0.00 O ATOM 207 CB ALA A 12 1.366 7.280 -3.407 1.00 0.00 C ATOM 0 H ALA A 12 0.682 8.718 -5.292 1.00 0.00 H new ATOM 0 HA ALA A 12 1.447 5.980 -5.102 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.502 6.477 -2.682 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.332 7.733 -3.632 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.699 8.035 -2.991 1.00 0.00 H new ATOM 213 N LYS A 13 -1.659 6.743 -4.530 1.00 0.00 N ATOM 214 CA LYS A 13 -2.979 6.189 -4.286 1.00 0.00 C ATOM 215 C LYS A 13 -3.212 4.998 -5.215 1.00 0.00 C ATOM 216 O LYS A 13 -3.833 4.007 -4.830 1.00 0.00 O ATOM 217 CB LYS A 13 -4.054 7.278 -4.448 1.00 0.00 C ATOM 218 CG LYS A 13 -5.256 6.875 -5.292 1.00 0.00 C ATOM 219 CD LYS A 13 -4.969 7.044 -6.773 1.00 0.00 C ATOM 220 CE LYS A 13 -5.766 6.058 -7.612 1.00 0.00 C ATOM 221 NZ LYS A 13 -7.134 6.565 -7.913 1.00 0.00 N ATOM 0 H LYS A 13 -1.659 7.720 -4.823 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.046 5.828 -3.260 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.405 7.571 -3.459 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.593 8.158 -4.896 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.517 5.837 -5.086 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.118 7.481 -5.015 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.212 8.062 -7.078 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.904 6.902 -6.957 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.237 5.864 -8.545 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.839 5.107 -7.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.645 5.864 -8.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.648 6.726 -7.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.065 7.459 -8.439 1.00 0.00 H new ATOM 235 N GLU A 14 -2.691 5.103 -6.436 1.00 0.00 N ATOM 236 CA GLU A 14 -2.820 4.037 -7.420 1.00 0.00 C ATOM 237 C GLU A 14 -1.809 2.938 -7.118 1.00 0.00 C ATOM 238 O GLU A 14 -2.064 1.759 -7.360 1.00 0.00 O ATOM 239 CB GLU A 14 -2.608 4.596 -8.837 1.00 0.00 C ATOM 240 CG GLU A 14 -2.386 3.537 -9.913 1.00 0.00 C ATOM 241 CD GLU A 14 -1.788 4.116 -11.180 1.00 0.00 C ATOM 242 OE1 GLU A 14 -0.626 4.570 -11.135 1.00 0.00 O ATOM 243 OE2 GLU A 14 -2.483 4.115 -12.219 1.00 0.00 O ATOM 0 H GLU A 14 -2.175 5.919 -6.765 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.824 3.615 -7.366 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.476 5.196 -9.110 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.749 5.267 -8.824 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.726 2.761 -9.525 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.336 3.058 -10.149 1.00 0.00 H new ATOM 250 N GLU A 15 -0.664 3.340 -6.573 1.00 0.00 N ATOM 251 CA GLU A 15 0.390 2.399 -6.214 1.00 0.00 C ATOM 252 C GLU A 15 -0.175 1.271 -5.358 1.00 0.00 C ATOM 253 O GLU A 15 0.051 0.090 -5.630 1.00 0.00 O ATOM 254 CB GLU A 15 1.498 3.131 -5.455 1.00 0.00 C ATOM 255 CG GLU A 15 2.644 3.566 -6.343 1.00 0.00 C ATOM 256 CD GLU A 15 2.249 4.657 -7.318 1.00 0.00 C ATOM 257 OE1 GLU A 15 1.664 4.327 -8.371 1.00 0.00 O ATOM 258 OE2 GLU A 15 2.523 5.841 -7.029 1.00 0.00 O ATOM 0 H GLU A 15 -0.443 4.315 -6.370 1.00 0.00 H new ATOM 0 HA GLU A 15 0.805 1.968 -7.125 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.075 4.007 -4.964 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.882 2.480 -4.670 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.466 3.921 -5.721 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.014 2.705 -6.899 1.00 0.00 H new ATOM 265 N ALA A 16 -0.925 1.649 -4.330 1.00 0.00 N ATOM 266 CA ALA A 16 -1.539 0.681 -3.433 1.00 0.00 C ATOM 267 C ALA A 16 -2.739 0.013 -4.092 1.00 0.00 C ATOM 268 O ALA A 16 -2.880 -1.208 -4.056 1.00 0.00 O ATOM 269 CB ALA A 16 -1.958 1.360 -2.139 1.00 0.00 C ATOM 0 H ALA A 16 -1.122 2.622 -4.097 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.803 -0.091 -3.206 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.416 0.627 -1.475 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.082 1.791 -1.654 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.677 2.150 -2.359 1.00 0.00 H new ATOM 275 N ILE A 17 -3.603 0.825 -4.696 1.00 0.00 N ATOM 276 CA ILE A 17 -4.796 0.319 -5.366 1.00 0.00 C ATOM 277 C ILE A 17 -4.430 -0.747 -6.397 1.00 0.00 C ATOM 278 O ILE A 17 -5.085 -1.786 -6.488 1.00 0.00 O ATOM 279 CB ILE A 17 -5.578 1.471 -6.052 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.318 2.301 -5.001 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.556 0.952 -7.109 1.00 0.00 C ATOM 282 CD1 ILE A 17 -7.126 3.440 -5.584 1.00 0.00 C ATOM 0 H ILE A 17 -3.498 1.839 -4.735 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.435 -0.132 -4.607 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.853 2.102 -6.566 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.983 1.647 -4.437 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.594 2.706 -4.294 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -7.081 1.793 -7.563 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.006 0.410 -7.878 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.278 0.284 -6.640 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.622 3.983 -4.780 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.464 4.117 -6.124 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.875 3.042 -6.269 1.00 0.00 H new ATOM 294 N LYS A 18 -3.383 -0.484 -7.172 1.00 0.00 N ATOM 295 CA LYS A 18 -2.935 -1.422 -8.194 1.00 0.00 C ATOM 296 C LYS A 18 -2.449 -2.723 -7.563 1.00 0.00 C ATOM 297 O LYS A 18 -2.841 -3.813 -7.983 1.00 0.00 O ATOM 298 CB LYS A 18 -1.816 -0.800 -9.033 1.00 0.00 C ATOM 299 CG LYS A 18 -1.497 -1.583 -10.296 1.00 0.00 C ATOM 300 CD LYS A 18 -0.135 -2.253 -10.209 1.00 0.00 C ATOM 301 CE LYS A 18 0.936 -1.428 -10.905 1.00 0.00 C ATOM 302 NZ LYS A 18 1.952 -2.287 -11.575 1.00 0.00 N ATOM 0 H LYS A 18 -2.829 0.371 -7.112 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.783 -1.647 -8.841 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.100 0.216 -9.307 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.915 -0.725 -8.424 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.265 -2.339 -10.460 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.520 -0.913 -11.156 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.136 -2.395 -9.163 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.185 -3.243 -10.662 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.469 -0.775 -11.643 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.429 -0.784 -10.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.664 -1.686 -12.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.416 -2.892 -10.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.486 -2.883 -12.288 1.00 0.00 H new ATOM 316 N GLU A 19 -1.593 -2.602 -6.554 1.00 0.00 N ATOM 317 CA GLU A 19 -1.052 -3.765 -5.864 1.00 0.00 C ATOM 318 C GLU A 19 -2.139 -4.509 -5.094 1.00 0.00 C ATOM 319 O GLU A 19 -2.123 -5.737 -5.004 1.00 0.00 O ATOM 320 CB GLU A 19 0.053 -3.326 -4.904 1.00 0.00 C ATOM 321 CG GLU A 19 1.096 -2.435 -5.555 1.00 0.00 C ATOM 322 CD GLU A 19 2.278 -3.217 -6.093 1.00 0.00 C ATOM 323 OE1 GLU A 19 2.478 -4.369 -5.654 1.00 0.00 O ATOM 324 OE2 GLU A 19 3.006 -2.676 -6.952 1.00 0.00 O ATOM 0 H GLU A 19 -1.259 -1.707 -6.196 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.643 -4.444 -6.612 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.395 -2.795 -4.064 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.544 -4.210 -4.497 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.634 -1.876 -6.369 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.449 -1.704 -4.827 1.00 0.00 H new ATOM 331 N LEU A 20 -3.074 -3.754 -4.530 1.00 0.00 N ATOM 332 CA LEU A 20 -4.162 -4.335 -3.753 1.00 0.00 C ATOM 333 C LEU A 20 -5.109 -5.154 -4.628 1.00 0.00 C ATOM 334 O LEU A 20 -5.501 -6.262 -4.264 1.00 0.00 O ATOM 335 CB LEU A 20 -4.941 -3.227 -3.035 1.00 0.00 C ATOM 336 CG LEU A 20 -4.673 -3.112 -1.534 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.311 -2.508 -1.269 1.00 0.00 C ATOM 338 CD2 LEU A 20 -5.763 -2.297 -0.855 1.00 0.00 C ATOM 0 H LEU A 20 -3.101 -2.737 -4.596 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.722 -5.009 -3.018 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.701 -2.273 -3.505 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.007 -3.398 -3.186 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.682 -4.117 -1.113 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.147 -2.438 -0.194 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.541 -3.138 -1.713 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.263 -1.512 -1.709 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.554 -2.227 0.212 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.791 -1.296 -1.286 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.727 -2.783 -1.004 1.00 0.00 H new ATOM 350 N VAL A 21 -5.480 -4.606 -5.778 1.00 0.00 N ATOM 351 CA VAL A 21 -6.387 -5.293 -6.691 1.00 0.00 C ATOM 352 C VAL A 21 -5.722 -6.518 -7.314 1.00 0.00 C ATOM 353 O VAL A 21 -6.389 -7.499 -7.644 1.00 0.00 O ATOM 354 CB VAL A 21 -6.870 -4.355 -7.814 1.00 0.00 C ATOM 355 CG1 VAL A 21 -7.926 -5.040 -8.668 1.00 0.00 C ATOM 356 CG2 VAL A 21 -7.406 -3.055 -7.234 1.00 0.00 C ATOM 0 H VAL A 21 -5.168 -3.690 -6.101 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.246 -5.613 -6.101 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.018 -4.118 -8.451 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.254 -4.361 -9.455 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.504 -5.939 -9.117 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.778 -5.311 -8.045 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.742 -2.407 -8.043 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.243 -3.271 -6.570 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.617 -2.555 -6.672 1.00 0.00 H new ATOM 366 N ASP A 22 -4.409 -6.444 -7.487 1.00 0.00 N ATOM 367 CA ASP A 22 -3.645 -7.532 -8.088 1.00 0.00 C ATOM 368 C ASP A 22 -3.493 -8.726 -7.143 1.00 0.00 C ATOM 369 O ASP A 22 -3.280 -9.851 -7.594 1.00 0.00 O ATOM 370 CB ASP A 22 -2.264 -7.029 -8.515 1.00 0.00 C ATOM 371 CG ASP A 22 -1.941 -7.377 -9.954 1.00 0.00 C ATOM 372 OD1 ASP A 22 -2.845 -7.265 -10.809 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.785 -7.763 -10.227 1.00 0.00 O ATOM 0 H ASP A 22 -3.847 -5.637 -7.218 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.201 -7.874 -8.961 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.219 -5.948 -8.387 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.506 -7.459 -7.861 1.00 0.00 H new ATOM 378 N ALA A 23 -3.583 -8.485 -5.837 1.00 0.00 N ATOM 379 CA ALA A 23 -3.429 -9.569 -4.862 1.00 0.00 C ATOM 380 C ALA A 23 -4.409 -9.444 -3.697 1.00 0.00 C ATOM 381 O ALA A 23 -4.746 -8.340 -3.271 1.00 0.00 O ATOM 382 CB ALA A 23 -1.999 -9.600 -4.334 1.00 0.00 C ATOM 0 H ALA A 23 -3.759 -7.566 -5.431 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.652 -10.502 -5.379 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.896 -10.409 -3.611 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.309 -9.763 -5.162 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.769 -8.650 -3.852 1.00 0.00 H new ATOM 388 N GLY A 24 -4.852 -10.591 -3.172 1.00 0.00 N ATOM 389 CA GLY A 24 -5.774 -10.588 -2.049 1.00 0.00 C ATOM 390 C GLY A 24 -5.321 -9.648 -0.951 1.00 0.00 C ATOM 391 O GLY A 24 -4.253 -9.834 -0.367 1.00 0.00 O ATOM 0 H GLY A 24 -4.587 -11.518 -3.506 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.765 -10.293 -2.394 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.863 -11.598 -1.649 1.00 0.00 H new ATOM 395 N THR A 25 -6.105 -8.606 -0.709 1.00 0.00 N ATOM 396 CA THR A 25 -5.755 -7.610 0.287 1.00 0.00 C ATOM 397 C THR A 25 -6.970 -7.123 1.079 1.00 0.00 C ATOM 398 O THR A 25 -7.987 -7.813 1.177 1.00 0.00 O ATOM 399 CB THR A 25 -5.133 -6.434 -0.440 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.563 -5.516 0.476 1.00 0.00 O ATOM 401 CG2 THR A 25 -6.142 -5.691 -1.291 1.00 0.00 C ATOM 0 H THR A 25 -6.987 -8.431 -1.190 1.00 0.00 H new ATOM 0 HA THR A 25 -5.066 -8.060 1.002 1.00 0.00 H new ATOM 0 HB THR A 25 -4.360 -6.850 -1.087 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.868 -5.966 1.000 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.651 -4.857 -1.793 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.558 -6.369 -2.036 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.944 -5.312 -0.657 1.00 0.00 H new ATOM 409 N ALA A 26 -6.848 -5.915 1.629 1.00 0.00 N ATOM 410 CA ALA A 26 -7.911 -5.281 2.391 1.00 0.00 C ATOM 411 C ALA A 26 -8.087 -3.831 1.941 1.00 0.00 C ATOM 412 O ALA A 26 -7.298 -2.966 2.309 1.00 0.00 O ATOM 413 CB ALA A 26 -7.608 -5.351 3.882 1.00 0.00 C ATOM 0 H ALA A 26 -6.002 -5.350 1.555 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.844 -5.815 2.208 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.413 -4.872 4.440 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.525 -6.394 4.188 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.669 -4.837 4.087 1.00 0.00 H new ATOM 419 N GLU A 27 -9.122 -3.600 1.141 1.00 0.00 N ATOM 420 CA GLU A 27 -9.421 -2.263 0.603 1.00 0.00 C ATOM 421 C GLU A 27 -9.092 -1.144 1.592 1.00 0.00 C ATOM 422 O GLU A 27 -8.684 -0.051 1.193 1.00 0.00 O ATOM 423 CB GLU A 27 -10.895 -2.176 0.203 1.00 0.00 C ATOM 424 CG GLU A 27 -11.847 -2.697 1.268 1.00 0.00 C ATOM 425 CD GLU A 27 -12.177 -4.160 1.079 1.00 0.00 C ATOM 426 OE1 GLU A 27 -12.481 -4.565 -0.060 1.00 0.00 O ATOM 427 OE2 GLU A 27 -12.136 -4.912 2.085 1.00 0.00 O ATOM 0 H GLU A 27 -9.777 -4.323 0.844 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.786 -2.123 -0.272 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.142 -1.137 -0.017 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.047 -2.741 -0.716 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.402 -2.552 2.252 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -12.768 -2.114 1.246 1.00 0.00 H new ATOM 434 N LYS A 28 -9.276 -1.417 2.878 1.00 0.00 N ATOM 435 CA LYS A 28 -9.005 -0.425 3.919 1.00 0.00 C ATOM 436 C LYS A 28 -7.625 0.215 3.753 1.00 0.00 C ATOM 437 O LYS A 28 -7.384 1.314 4.254 1.00 0.00 O ATOM 438 CB LYS A 28 -9.110 -1.052 5.307 1.00 0.00 C ATOM 439 CG LYS A 28 -10.294 -1.994 5.474 1.00 0.00 C ATOM 440 CD LYS A 28 -11.606 -1.318 5.110 1.00 0.00 C ATOM 441 CE LYS A 28 -12.302 -0.758 6.345 1.00 0.00 C ATOM 442 NZ LYS A 28 -11.789 0.596 6.700 1.00 0.00 N ATOM 0 H LYS A 28 -9.611 -2.315 3.228 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.759 0.355 3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.191 -1.599 5.517 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.184 -0.257 6.049 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.151 -2.873 4.846 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.338 -2.343 6.506 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.418 -0.513 4.400 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.261 -2.034 4.614 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.376 -0.705 6.165 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.153 -1.436 7.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.400 0.578 7.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.042 0.871 6.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.566 1.285 6.653 1.00 0.00 H new ATOM 456 N TYR A 29 -6.714 -0.475 3.069 1.00 0.00 N ATOM 457 CA TYR A 29 -5.358 0.045 2.874 1.00 0.00 C ATOM 458 C TYR A 29 -5.312 1.179 1.849 1.00 0.00 C ATOM 459 O TYR A 29 -4.805 2.260 2.147 1.00 0.00 O ATOM 460 CB TYR A 29 -4.393 -1.072 2.461 1.00 0.00 C ATOM 461 CG TYR A 29 -4.519 -2.317 3.307 1.00 0.00 C ATOM 462 CD1 TYR A 29 -4.552 -2.235 4.693 1.00 0.00 C ATOM 463 CD2 TYR A 29 -4.601 -3.573 2.722 1.00 0.00 C ATOM 464 CE1 TYR A 29 -4.664 -3.370 5.472 1.00 0.00 C ATOM 465 CE2 TYR A 29 -4.713 -4.709 3.490 1.00 0.00 C ATOM 466 CZ TYR A 29 -4.745 -4.606 4.868 1.00 0.00 C ATOM 467 OH TYR A 29 -4.855 -5.735 5.634 1.00 0.00 O ATOM 0 H TYR A 29 -6.885 -1.386 2.644 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.042 0.452 3.834 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.574 -1.331 1.418 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.370 -0.700 2.525 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.489 -1.268 5.169 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.576 -3.660 1.646 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.688 -3.289 6.549 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.776 -5.678 3.018 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.902 -6.522 5.052 1.00 0.00 H new ATOM 477 N PHE A 30 -5.824 0.940 0.643 1.00 0.00 N ATOM 478 CA PHE A 30 -5.803 1.972 -0.390 1.00 0.00 C ATOM 479 C PHE A 30 -6.622 3.188 0.027 1.00 0.00 C ATOM 480 O PHE A 30 -6.383 4.298 -0.449 1.00 0.00 O ATOM 481 CB PHE A 30 -6.284 1.431 -1.746 1.00 0.00 C ATOM 482 CG PHE A 30 -7.733 1.023 -1.799 1.00 0.00 C ATOM 483 CD1 PHE A 30 -8.748 1.941 -1.568 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.077 -0.284 -2.098 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.075 1.558 -1.629 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.402 -0.672 -2.161 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.401 0.251 -1.926 1.00 0.00 C ATOM 0 H PHE A 30 -6.251 0.058 0.361 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.766 2.285 -0.509 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.110 2.194 -2.505 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.671 0.570 -2.013 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.498 2.966 -1.338 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.300 -1.010 -2.285 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.855 2.281 -1.444 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -9.655 -1.696 -2.394 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.437 -0.050 -1.975 1.00 0.00 H new ATOM 497 N LYS A 31 -7.580 2.980 0.925 1.00 0.00 N ATOM 498 CA LYS A 31 -8.418 4.072 1.406 1.00 0.00 C ATOM 499 C LYS A 31 -7.702 4.853 2.503 1.00 0.00 C ATOM 500 O LYS A 31 -8.006 6.019 2.752 1.00 0.00 O ATOM 501 CB LYS A 31 -9.748 3.533 1.935 1.00 0.00 C ATOM 502 CG LYS A 31 -10.913 3.736 0.980 1.00 0.00 C ATOM 503 CD LYS A 31 -12.183 4.123 1.722 1.00 0.00 C ATOM 504 CE LYS A 31 -13.186 4.793 0.797 1.00 0.00 C ATOM 505 NZ LYS A 31 -12.894 6.242 0.617 1.00 0.00 N ATOM 0 H LYS A 31 -7.794 2.070 1.332 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.617 4.742 0.570 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.641 2.468 2.143 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.977 4.021 2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.661 4.513 0.258 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -11.085 2.820 0.415 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -12.632 3.234 2.165 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.936 4.797 2.542 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -13.173 4.297 -0.173 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -14.191 4.673 1.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.600 6.662 -0.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.932 6.721 1.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.946 6.357 0.206 1.00 0.00 H new ATOM 519 N LEU A 32 -6.754 4.193 3.160 1.00 0.00 N ATOM 520 CA LEU A 32 -5.994 4.809 4.237 1.00 0.00 C ATOM 521 C LEU A 32 -4.787 5.572 3.695 1.00 0.00 C ATOM 522 O LEU A 32 -4.342 6.551 4.294 1.00 0.00 O ATOM 523 CB LEU A 32 -5.537 3.735 5.224 1.00 0.00 C ATOM 524 CG LEU A 32 -6.156 3.834 6.619 1.00 0.00 C ATOM 525 CD1 LEU A 32 -6.050 2.501 7.345 1.00 0.00 C ATOM 526 CD2 LEU A 32 -5.482 4.936 7.423 1.00 0.00 C ATOM 0 H LEU A 32 -6.494 3.227 2.963 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.640 5.523 4.749 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.772 2.756 4.807 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.453 3.788 5.319 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.212 4.083 6.512 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.495 2.590 8.336 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.578 1.735 6.777 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.001 2.222 7.443 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.935 4.993 8.413 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.419 4.716 7.522 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.609 5.890 6.911 1.00 0.00 H new ATOM 538 N ILE A 33 -4.256 5.115 2.565 1.00 0.00 N ATOM 539 CA ILE A 33 -3.094 5.756 1.958 1.00 0.00 C ATOM 540 C ILE A 33 -3.491 6.961 1.106 1.00 0.00 C ATOM 541 O ILE A 33 -2.843 8.006 1.160 1.00 0.00 O ATOM 542 CB ILE A 33 -2.279 4.769 1.100 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.180 4.031 0.105 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.547 3.778 1.992 1.00 0.00 C ATOM 545 CD1 ILE A 33 -2.872 4.358 -1.338 1.00 0.00 C ATOM 0 H ILE A 33 -4.610 4.307 2.053 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.471 6.100 2.783 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.545 5.338 0.530 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.074 2.957 0.257 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.220 4.281 0.313 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.975 3.086 1.374 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.870 4.317 2.656 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.271 3.220 2.587 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.546 3.802 -1.989 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.006 5.427 -1.505 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.842 4.082 -1.562 1.00 0.00 H new ATOM 557 N ALA A 34 -4.555 6.815 0.324 1.00 0.00 N ATOM 558 CA ALA A 34 -5.030 7.895 -0.532 1.00 0.00 C ATOM 559 C ALA A 34 -5.289 9.169 0.269 1.00 0.00 C ATOM 560 O ALA A 34 -5.275 10.271 -0.280 1.00 0.00 O ATOM 561 CB ALA A 34 -6.291 7.466 -1.267 1.00 0.00 C ATOM 0 H ALA A 34 -5.105 5.958 0.265 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.250 8.114 -1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.636 8.281 -1.903 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.074 6.592 -1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.067 7.217 -0.543 1.00 0.00 H new ATOM 567 N ASN A 35 -5.531 9.014 1.569 1.00 0.00 N ATOM 568 CA ASN A 35 -5.796 10.156 2.436 1.00 0.00 C ATOM 569 C ASN A 35 -4.498 10.784 2.944 1.00 0.00 C ATOM 570 O ASN A 35 -4.469 11.960 3.304 1.00 0.00 O ATOM 571 CB ASN A 35 -6.681 9.737 3.616 1.00 0.00 C ATOM 572 CG ASN A 35 -5.983 8.788 4.573 1.00 0.00 C ATOM 573 OD1 ASN A 35 -4.795 8.934 4.860 1.00 0.00 O ATOM 574 ND2 ASN A 35 -6.723 7.809 5.078 1.00 0.00 N ATOM 0 H ASN A 35 -5.549 8.111 2.043 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.323 10.906 1.847 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -6.996 10.627 4.161 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -7.584 9.260 3.235 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.310 7.142 5.730 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -7.705 7.723 4.814 1.00 0.00 H new ATOM 581 N ALA A 36 -3.428 9.994 2.973 1.00 0.00 N ATOM 582 CA ALA A 36 -2.132 10.477 3.440 1.00 0.00 C ATOM 583 C ALA A 36 -1.660 11.672 2.622 1.00 0.00 C ATOM 584 O ALA A 36 -1.421 11.559 1.419 1.00 0.00 O ATOM 585 CB ALA A 36 -1.099 9.363 3.383 1.00 0.00 C ATOM 0 H ALA A 36 -3.433 9.017 2.679 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.249 10.800 4.474 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.138 9.739 3.734 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.419 8.537 4.018 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.998 9.013 2.356 1.00 0.00 H new ATOM 591 N LYS A 37 -1.518 12.818 3.282 1.00 0.00 N ATOM 592 CA LYS A 37 -1.064 14.030 2.612 1.00 0.00 C ATOM 593 C LYS A 37 0.318 13.820 2.006 1.00 0.00 C ATOM 594 O LYS A 37 0.651 14.405 0.975 1.00 0.00 O ATOM 595 CB LYS A 37 -1.031 15.202 3.598 1.00 0.00 C ATOM 596 CG LYS A 37 -1.195 16.555 2.930 1.00 0.00 C ATOM 597 CD LYS A 37 -1.148 17.685 3.953 1.00 0.00 C ATOM 598 CE LYS A 37 -2.545 18.121 4.360 1.00 0.00 C ATOM 599 NZ LYS A 37 -2.628 18.425 5.813 1.00 0.00 N ATOM 0 H LYS A 37 -1.710 12.932 4.277 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.765 14.262 1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.823 15.070 4.335 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.086 15.185 4.140 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.406 16.697 2.191 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.143 16.586 2.393 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.596 17.358 4.834 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.607 18.534 3.535 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.832 19.003 3.787 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.258 17.335 4.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.597 18.719 6.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.379 17.576 6.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.966 19.193 6.045 1.00 0.00 H new ATOM 613 N THR A 38 1.115 12.973 2.649 1.00 0.00 N ATOM 614 CA THR A 38 2.459 12.674 2.174 1.00 0.00 C ATOM 615 C THR A 38 2.450 11.431 1.290 1.00 0.00 C ATOM 616 O THR A 38 1.702 10.486 1.540 1.00 0.00 O ATOM 617 CB THR A 38 3.409 12.466 3.350 1.00 0.00 C ATOM 618 OG1 THR A 38 2.720 11.916 4.459 1.00 0.00 O ATOM 619 CG2 THR A 38 4.074 13.742 3.808 1.00 0.00 C ATOM 0 H THR A 38 0.851 12.481 3.503 1.00 0.00 H new ATOM 0 HA THR A 38 2.807 13.523 1.585 1.00 0.00 H new ATOM 0 HB THR A 38 4.178 11.784 2.987 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.346 11.788 5.202 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.737 13.526 4.646 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.653 14.165 2.987 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.313 14.457 4.121 1.00 0.00 H new ATOM 627 N VAL A 39 3.282 11.439 0.256 1.00 0.00 N ATOM 628 CA VAL A 39 3.364 10.314 -0.667 1.00 0.00 C ATOM 629 C VAL A 39 4.128 9.145 -0.052 1.00 0.00 C ATOM 630 O VAL A 39 3.736 7.987 -0.202 1.00 0.00 O ATOM 631 CB VAL A 39 4.041 10.725 -1.989 1.00 0.00 C ATOM 632 CG1 VAL A 39 3.248 11.830 -2.670 1.00 0.00 C ATOM 633 CG2 VAL A 39 5.478 11.165 -1.745 1.00 0.00 C ATOM 0 H VAL A 39 3.910 12.212 0.035 1.00 0.00 H new ATOM 0 HA VAL A 39 2.341 9.999 -0.874 1.00 0.00 H new ATOM 0 HB VAL A 39 4.060 9.858 -2.649 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.739 12.109 -3.602 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.239 11.476 -2.883 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.196 12.698 -2.013 1.00 0.00 H new ATOM 0 HG21 VAL A 39 5.937 11.451 -2.692 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.487 12.017 -1.065 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.040 10.342 -1.303 1.00 0.00 H new ATOM 643 N GLU A 40 5.219 9.454 0.642 1.00 0.00 N ATOM 644 CA GLU A 40 6.041 8.429 1.281 1.00 0.00 C ATOM 645 C GLU A 40 5.202 7.528 2.184 1.00 0.00 C ATOM 646 O GLU A 40 5.567 6.380 2.443 1.00 0.00 O ATOM 647 CB GLU A 40 7.162 9.080 2.093 1.00 0.00 C ATOM 648 CG GLU A 40 8.309 9.597 1.238 1.00 0.00 C ATOM 649 CD GLU A 40 9.511 10.012 2.064 1.00 0.00 C ATOM 650 OE1 GLU A 40 9.429 11.049 2.743 1.00 0.00 O ATOM 651 OE2 GLU A 40 10.532 9.294 2.029 1.00 0.00 O ATOM 0 H GLU A 40 5.556 10.407 0.777 1.00 0.00 H new ATOM 0 HA GLU A 40 6.476 7.812 0.495 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.749 9.907 2.671 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.550 8.355 2.808 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.608 8.823 0.531 1.00 0.00 H new ATOM 0 HG3 GLU A 40 7.965 10.448 0.651 1.00 0.00 H new ATOM 658 N GLY A 41 4.076 8.051 2.658 1.00 0.00 N ATOM 659 CA GLY A 41 3.203 7.280 3.523 1.00 0.00 C ATOM 660 C GLY A 41 2.416 6.242 2.754 1.00 0.00 C ATOM 661 O GLY A 41 2.213 5.123 3.228 1.00 0.00 O ATOM 0 H GLY A 41 3.752 8.997 2.458 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.798 6.787 4.292 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.514 7.952 4.034 1.00 0.00 H new ATOM 665 N VAL A 42 1.974 6.619 1.563 1.00 0.00 N ATOM 666 CA VAL A 42 1.203 5.729 0.710 1.00 0.00 C ATOM 667 C VAL A 42 2.069 4.600 0.163 1.00 0.00 C ATOM 668 O VAL A 42 1.651 3.443 0.132 1.00 0.00 O ATOM 669 CB VAL A 42 0.579 6.502 -0.468 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.090 5.549 -1.447 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.408 7.545 0.037 1.00 0.00 C ATOM 0 H VAL A 42 2.138 7.543 1.164 1.00 0.00 H new ATOM 0 HA VAL A 42 0.410 5.302 1.324 1.00 0.00 H new ATOM 0 HB VAL A 42 1.378 7.020 -0.998 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.523 6.118 -2.270 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.650 4.851 -1.838 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.877 4.995 -0.935 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.837 8.080 -0.810 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.203 7.052 0.596 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.109 8.251 0.687 1.00 0.00 H new ATOM 681 N TRP A 43 3.274 4.944 -0.279 1.00 0.00 N ATOM 682 CA TRP A 43 4.187 3.953 -0.835 1.00 0.00 C ATOM 683 C TRP A 43 4.610 2.948 0.233 1.00 0.00 C ATOM 684 O TRP A 43 4.781 1.763 -0.052 1.00 0.00 O ATOM 685 CB TRP A 43 5.423 4.640 -1.433 1.00 0.00 C ATOM 686 CG TRP A 43 5.164 5.299 -2.759 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.661 6.553 -2.971 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.388 4.736 -4.059 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.581 6.810 -4.317 1.00 0.00 N ATOM 690 CE2 TRP A 43 5.017 5.712 -5.006 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.871 3.506 -4.517 1.00 0.00 C ATOM 692 CZ2 TRP A 43 5.116 5.496 -6.377 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.963 3.293 -5.881 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.590 4.284 -6.796 1.00 0.00 C ATOM 0 H TRP A 43 3.639 5.896 -0.263 1.00 0.00 H new ATOM 0 HA TRP A 43 3.665 3.416 -1.627 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.788 5.389 -0.730 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.216 3.902 -1.552 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.369 7.242 -2.192 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.250 7.679 -4.736 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.167 2.737 -3.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.829 6.259 -7.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.329 2.345 -6.246 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.678 4.087 -7.854 1.00 0.00 H new ATOM 705 N THR A 44 4.774 3.427 1.463 1.00 0.00 N ATOM 706 CA THR A 44 5.171 2.565 2.570 1.00 0.00 C ATOM 707 C THR A 44 4.098 1.515 2.838 1.00 0.00 C ATOM 708 O THR A 44 4.369 0.311 2.816 1.00 0.00 O ATOM 709 CB THR A 44 5.416 3.395 3.832 1.00 0.00 C ATOM 710 OG1 THR A 44 4.602 4.554 3.835 1.00 0.00 O ATOM 711 CG2 THR A 44 6.853 3.843 3.984 1.00 0.00 C ATOM 0 H THR A 44 4.638 4.405 1.717 1.00 0.00 H new ATOM 0 HA THR A 44 6.097 2.060 2.296 1.00 0.00 H new ATOM 0 HB THR A 44 5.168 2.736 4.664 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.153 5.341 3.642 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.957 4.427 4.899 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.503 2.969 4.035 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.135 4.456 3.128 1.00 0.00 H new ATOM 719 N LEU A 45 2.876 1.978 3.082 1.00 0.00 N ATOM 720 CA LEU A 45 1.759 1.080 3.342 1.00 0.00 C ATOM 721 C LEU A 45 1.641 0.046 2.229 1.00 0.00 C ATOM 722 O LEU A 45 1.340 -1.121 2.480 1.00 0.00 O ATOM 723 CB LEU A 45 0.455 1.871 3.467 1.00 0.00 C ATOM 724 CG LEU A 45 0.088 2.299 4.889 1.00 0.00 C ATOM 725 CD1 LEU A 45 0.090 1.103 5.829 1.00 0.00 C ATOM 726 CD2 LEU A 45 1.037 3.378 5.387 1.00 0.00 C ATOM 0 H LEU A 45 2.635 2.969 3.105 1.00 0.00 H new ATOM 0 HA LEU A 45 1.944 0.562 4.283 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.528 2.762 2.844 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.358 1.267 3.065 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.920 2.714 4.871 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.174 1.430 6.835 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.637 0.368 5.484 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.082 0.653 5.843 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.758 3.668 6.400 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.057 2.994 5.387 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.977 4.247 4.731 1.00 0.00 H new ATOM 737 N LYS A 46 1.897 0.484 1.000 1.00 0.00 N ATOM 738 CA LYS A 46 1.837 -0.399 -0.156 1.00 0.00 C ATOM 739 C LYS A 46 2.859 -1.519 -0.014 1.00 0.00 C ATOM 740 O LYS A 46 2.567 -2.682 -0.294 1.00 0.00 O ATOM 741 CB LYS A 46 2.096 0.388 -1.444 1.00 0.00 C ATOM 742 CG LYS A 46 2.103 -0.471 -2.698 1.00 0.00 C ATOM 743 CD LYS A 46 2.902 0.180 -3.815 1.00 0.00 C ATOM 744 CE LYS A 46 4.285 -0.438 -3.945 1.00 0.00 C ATOM 745 NZ LYS A 46 4.839 -0.279 -5.317 1.00 0.00 N ATOM 0 H LYS A 46 2.148 1.448 0.781 1.00 0.00 H new ATOM 0 HA LYS A 46 0.839 -0.835 -0.208 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.332 1.159 -1.547 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.055 0.899 -1.360 1.00 0.00 H new ATOM 0 HG2 LYS A 46 2.527 -1.449 -2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.079 -0.638 -3.032 1.00 0.00 H new ATOM 0 HD2 LYS A 46 2.365 0.074 -4.757 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.997 1.248 -3.621 1.00 0.00 H new ATOM 0 HE2 LYS A 46 4.959 0.027 -3.226 1.00 0.00 H new ATOM 0 HE3 LYS A 46 4.234 -1.498 -3.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 5.783 -0.714 -5.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 4.210 -0.744 -6.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 4.913 0.733 -5.547 1.00 0.00 H new ATOM 759 N ASP A 47 4.057 -1.161 0.440 1.00 0.00 N ATOM 760 CA ASP A 47 5.121 -2.139 0.637 1.00 0.00 C ATOM 761 C ASP A 47 4.635 -3.261 1.544 1.00 0.00 C ATOM 762 O ASP A 47 5.012 -4.421 1.374 1.00 0.00 O ATOM 763 CB ASP A 47 6.355 -1.469 1.243 1.00 0.00 C ATOM 764 CG ASP A 47 7.622 -2.236 0.955 1.00 0.00 C ATOM 765 OD1 ASP A 47 7.553 -3.478 0.841 1.00 0.00 O ATOM 766 OD2 ASP A 47 8.693 -1.597 0.845 1.00 0.00 O ATOM 0 H ASP A 47 4.314 -0.203 0.678 1.00 0.00 H new ATOM 0 HA ASP A 47 5.394 -2.559 -0.331 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.447 -0.457 0.848 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.224 -1.379 2.321 1.00 0.00 H new ATOM 771 N GLU A 48 3.779 -2.905 2.498 1.00 0.00 N ATOM 772 CA GLU A 48 3.222 -3.884 3.424 1.00 0.00 C ATOM 773 C GLU A 48 2.224 -4.785 2.703 1.00 0.00 C ATOM 774 O GLU A 48 2.078 -5.960 3.035 1.00 0.00 O ATOM 775 CB GLU A 48 2.539 -3.179 4.597 1.00 0.00 C ATOM 776 CG GLU A 48 2.487 -4.018 5.861 1.00 0.00 C ATOM 777 CD GLU A 48 1.230 -3.771 6.669 1.00 0.00 C ATOM 778 OE1 GLU A 48 0.967 -2.601 7.019 1.00 0.00 O ATOM 779 OE2 GLU A 48 0.508 -4.749 6.954 1.00 0.00 O ATOM 0 H GLU A 48 3.457 -1.949 2.649 1.00 0.00 H new ATOM 0 HA GLU A 48 4.036 -4.498 3.810 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.067 -2.249 4.809 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.523 -2.910 4.307 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.543 -5.074 5.595 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.360 -3.798 6.476 1.00 0.00 H new ATOM 786 N ILE A 49 1.546 -4.219 1.707 1.00 0.00 N ATOM 787 CA ILE A 49 0.565 -4.961 0.923 1.00 0.00 C ATOM 788 C ILE A 49 1.230 -6.085 0.137 1.00 0.00 C ATOM 789 O ILE A 49 0.604 -7.100 -0.163 1.00 0.00 O ATOM 790 CB ILE A 49 -0.180 -4.035 -0.058 1.00 0.00 C ATOM 791 CG1 ILE A 49 -0.691 -2.791 0.669 1.00 0.00 C ATOM 792 CG2 ILE A 49 -1.328 -4.782 -0.722 1.00 0.00 C ATOM 793 CD1 ILE A 49 -1.667 -3.100 1.784 1.00 0.00 C ATOM 0 H ILE A 49 1.660 -3.246 1.424 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.151 -5.387 1.626 1.00 0.00 H new ATOM 0 HB ILE A 49 0.515 -3.716 -0.835 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.158 -2.247 1.081 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.173 -2.131 -0.052 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.845 -4.115 -1.412 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.936 -5.639 -1.270 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.026 -5.128 0.040 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.987 -2.171 2.255 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.535 -3.617 1.375 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.183 -3.735 2.526 1.00 0.00 H new