USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=7 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 : amide:sc= 0.00516 K(o=0.0052,f=-0.73) USER MOD Single : A 13 LYS NZ :NH3+ -147:sc= -0.416 (180deg=-1.72!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 120:sc= -2.05! 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+ 167:sc= 0 (180deg=-0.16) USER MOD Single : A 35 ASN : amide:sc= -0.951 K(o=-0.95,f=-2.1!) USER MOD Single : A 37 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0166) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -94:sc= 0.0195 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 0.162 12.696 -3.992 1.00 0.00 N ATOM 146 CA LEU A 9 -0.203 11.454 -3.324 1.00 0.00 C ATOM 147 C LEU A 9 -0.981 10.533 -4.262 1.00 0.00 C ATOM 148 O LEU A 9 -0.890 9.310 -4.160 1.00 0.00 O ATOM 149 CB LEU A 9 -1.022 11.749 -2.068 1.00 0.00 C ATOM 150 CG LEU A 9 -2.193 12.710 -2.269 1.00 0.00 C ATOM 151 CD1 LEU A 9 -3.381 12.261 -1.440 1.00 0.00 C ATOM 152 CD2 LEU A 9 -1.789 14.131 -1.902 1.00 0.00 C ATOM 0 HA LEU A 9 0.715 10.943 -3.034 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.407 10.808 -1.675 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.358 12.163 -1.309 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.477 12.700 -3.321 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.211 12.952 -1.589 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.682 11.260 -1.748 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.105 12.248 -0.386 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.636 14.800 -2.052 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.481 14.163 -0.857 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.960 14.448 -2.534 1.00 0.00 H new ATOM 164 N LYS A 10 -1.745 11.129 -5.177 1.00 0.00 N ATOM 165 CA LYS A 10 -2.538 10.366 -6.137 1.00 0.00 C ATOM 166 C LYS A 10 -1.716 9.237 -6.754 1.00 0.00 C ATOM 167 O LYS A 10 -2.128 8.080 -6.738 1.00 0.00 O ATOM 168 CB LYS A 10 -3.063 11.288 -7.240 1.00 0.00 C ATOM 169 CG LYS A 10 -4.211 12.179 -6.793 1.00 0.00 C ATOM 170 CD LYS A 10 -3.779 13.634 -6.682 1.00 0.00 C ATOM 171 CE LYS A 10 -4.858 14.576 -7.193 1.00 0.00 C ATOM 172 NZ LYS A 10 -4.282 15.835 -7.742 1.00 0.00 N ATOM 0 H LYS A 10 -1.831 12.141 -5.273 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.381 9.926 -5.604 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.246 11.914 -7.598 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.392 10.681 -8.083 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.034 12.096 -7.502 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.585 11.835 -5.829 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.552 13.869 -5.642 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.862 13.787 -7.251 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.440 14.075 -7.967 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.545 14.815 -6.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.050 16.450 -8.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.748 16.326 -6.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.646 15.610 -8.533 1.00 0.00 H new ATOM 186 N GLN A 11 -0.542 9.573 -7.283 1.00 0.00 N ATOM 187 CA GLN A 11 0.329 8.567 -7.884 1.00 0.00 C ATOM 188 C GLN A 11 0.523 7.395 -6.926 1.00 0.00 C ATOM 189 O GLN A 11 0.634 6.241 -7.345 1.00 0.00 O ATOM 190 CB GLN A 11 1.682 9.178 -8.250 1.00 0.00 C ATOM 191 CG GLN A 11 2.305 9.999 -7.132 1.00 0.00 C ATOM 192 CD GLN A 11 3.819 10.002 -7.185 1.00 0.00 C ATOM 193 OE1 GLN A 11 4.467 9.017 -6.831 1.00 0.00 O ATOM 194 NE2 GLN A 11 4.393 11.114 -7.630 1.00 0.00 N ATOM 0 H GLN A 11 -0.175 10.524 -7.308 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.144 8.202 -8.795 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.369 8.378 -8.527 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.559 9.811 -9.129 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.941 11.025 -7.193 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.980 9.602 -6.170 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.817 11.907 -7.913 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.409 11.175 -7.689 1.00 0.00 H new ATOM 203 N ALA A 12 0.547 7.704 -5.633 1.00 0.00 N ATOM 204 CA ALA A 12 0.708 6.689 -4.605 1.00 0.00 C ATOM 205 C ALA A 12 -0.624 6.014 -4.303 1.00 0.00 C ATOM 206 O ALA A 12 -0.673 4.833 -3.960 1.00 0.00 O ATOM 207 CB ALA A 12 1.285 7.309 -3.344 1.00 0.00 C ATOM 0 H ALA A 12 0.456 8.655 -5.274 1.00 0.00 H new ATOM 0 HA ALA A 12 1.400 5.931 -4.972 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.401 6.540 -2.581 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.257 7.749 -3.567 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.611 8.084 -2.978 1.00 0.00 H new ATOM 213 N LYS A 13 -1.709 6.770 -4.445 1.00 0.00 N ATOM 214 CA LYS A 13 -3.039 6.242 -4.201 1.00 0.00 C ATOM 215 C LYS A 13 -3.302 5.073 -5.147 1.00 0.00 C ATOM 216 O LYS A 13 -3.920 4.075 -4.771 1.00 0.00 O ATOM 217 CB LYS A 13 -4.087 7.358 -4.357 1.00 0.00 C ATOM 218 CG LYS A 13 -5.309 6.973 -5.180 1.00 0.00 C ATOM 219 CD LYS A 13 -5.004 6.998 -6.669 1.00 0.00 C ATOM 220 CE LYS A 13 -5.760 8.109 -7.378 1.00 0.00 C ATOM 221 NZ LYS A 13 -4.949 8.729 -8.462 1.00 0.00 N ATOM 0 H LYS A 13 -1.689 7.750 -4.728 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.111 5.870 -3.179 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.417 7.669 -3.366 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.611 8.222 -4.821 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.644 5.977 -4.892 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.127 7.660 -4.963 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.933 7.133 -6.819 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.269 6.038 -7.111 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.683 7.709 -7.798 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.044 8.873 -6.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.186 9.739 -8.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.938 8.627 -8.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.155 8.255 -9.364 1.00 0.00 H new ATOM 235 N GLU A 14 -2.799 5.200 -6.372 1.00 0.00 N ATOM 236 CA GLU A 14 -2.947 4.154 -7.372 1.00 0.00 C ATOM 237 C GLU A 14 -1.943 3.040 -7.107 1.00 0.00 C ATOM 238 O GLU A 14 -2.214 1.868 -7.366 1.00 0.00 O ATOM 239 CB GLU A 14 -2.745 4.722 -8.779 1.00 0.00 C ATOM 240 CG GLU A 14 -1.394 5.388 -8.978 1.00 0.00 C ATOM 241 CD GLU A 14 -1.119 5.728 -10.430 1.00 0.00 C ATOM 242 OE1 GLU A 14 -2.074 5.711 -11.236 1.00 0.00 O ATOM 243 OE2 GLU A 14 0.051 6.011 -10.762 1.00 0.00 O ATOM 0 H GLU A 14 -2.285 6.020 -6.694 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.957 3.748 -7.307 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.854 3.917 -9.506 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.532 5.447 -8.985 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.351 6.299 -8.381 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.610 4.727 -8.609 1.00 0.00 H new ATOM 250 N GLU A 15 -0.784 3.420 -6.568 1.00 0.00 N ATOM 251 CA GLU A 15 0.264 2.459 -6.240 1.00 0.00 C ATOM 252 C GLU A 15 -0.306 1.319 -5.402 1.00 0.00 C ATOM 253 O GLU A 15 -0.094 0.142 -5.698 1.00 0.00 O ATOM 254 CB GLU A 15 1.385 3.158 -5.469 1.00 0.00 C ATOM 255 CG GLU A 15 2.572 3.535 -6.332 1.00 0.00 C ATOM 256 CD GLU A 15 3.167 2.344 -7.059 1.00 0.00 C ATOM 257 OE1 GLU A 15 2.970 1.203 -6.590 1.00 0.00 O ATOM 258 OE2 GLU A 15 3.830 2.553 -8.097 1.00 0.00 O ATOM 0 H GLU A 15 -0.549 4.388 -6.350 1.00 0.00 H new ATOM 0 HA GLU A 15 0.665 2.047 -7.166 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.986 4.058 -5.001 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.724 2.504 -4.665 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.263 4.284 -7.061 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.338 3.995 -5.708 1.00 0.00 H new ATOM 265 N ALA A 16 -1.040 1.685 -4.357 1.00 0.00 N ATOM 266 CA ALA A 16 -1.652 0.708 -3.470 1.00 0.00 C ATOM 267 C ALA A 16 -2.853 0.045 -4.131 1.00 0.00 C ATOM 268 O ALA A 16 -3.037 -1.165 -4.025 1.00 0.00 O ATOM 269 CB ALA A 16 -2.065 1.370 -2.165 1.00 0.00 C ATOM 0 H ALA A 16 -1.225 2.656 -4.104 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.915 -0.066 -3.256 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.522 0.629 -1.510 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.187 1.793 -1.678 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.783 2.164 -2.371 1.00 0.00 H new ATOM 275 N ILE A 17 -3.669 0.843 -4.814 1.00 0.00 N ATOM 276 CA ILE A 17 -4.852 0.324 -5.493 1.00 0.00 C ATOM 277 C ILE A 17 -4.469 -0.781 -6.475 1.00 0.00 C ATOM 278 O ILE A 17 -5.074 -1.853 -6.485 1.00 0.00 O ATOM 279 CB ILE A 17 -5.611 1.457 -6.235 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.443 2.268 -5.241 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.500 0.914 -7.356 1.00 0.00 C ATOM 282 CD1 ILE A 17 -7.197 3.416 -5.879 1.00 0.00 C ATOM 0 H ILE A 17 -3.533 1.849 -4.912 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.514 -0.094 -4.735 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.867 2.105 -6.698 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.155 1.605 -4.749 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.786 2.662 -4.466 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -7.012 1.741 -7.848 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.885 0.384 -8.083 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.237 0.229 -6.936 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.765 3.947 -5.115 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.490 4.101 -6.347 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.880 3.028 -6.635 1.00 0.00 H new ATOM 294 N LYS A 18 -3.460 -0.515 -7.298 1.00 0.00 N ATOM 295 CA LYS A 18 -2.999 -1.488 -8.279 1.00 0.00 C ATOM 296 C LYS A 18 -2.493 -2.755 -7.594 1.00 0.00 C ATOM 297 O LYS A 18 -2.781 -3.868 -8.034 1.00 0.00 O ATOM 298 CB LYS A 18 -1.891 -0.885 -9.144 1.00 0.00 C ATOM 299 CG LYS A 18 -1.944 -1.328 -10.597 1.00 0.00 C ATOM 300 CD LYS A 18 -0.644 -1.020 -11.321 1.00 0.00 C ATOM 301 CE LYS A 18 -0.682 0.352 -11.976 1.00 0.00 C ATOM 302 NZ LYS A 18 -0.993 0.266 -13.429 1.00 0.00 N ATOM 0 H LYS A 18 -2.947 0.366 -7.304 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.844 -1.753 -8.915 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.959 0.202 -9.102 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.923 -1.160 -8.724 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.144 -2.398 -10.645 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.770 -0.827 -11.101 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.186 -1.065 -10.616 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.459 -1.781 -12.079 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.431 0.970 -11.481 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.280 0.846 -11.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.009 1.222 -13.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.265 -0.302 -13.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.922 -0.182 -13.559 1.00 0.00 H new ATOM 316 N GLU A 19 -1.734 -2.575 -6.517 1.00 0.00 N ATOM 317 CA GLU A 19 -1.182 -3.698 -5.773 1.00 0.00 C ATOM 318 C GLU A 19 -2.255 -4.408 -4.953 1.00 0.00 C ATOM 319 O GLU A 19 -2.200 -5.624 -4.765 1.00 0.00 O ATOM 320 CB GLU A 19 -0.065 -3.209 -4.853 1.00 0.00 C ATOM 321 CG GLU A 19 0.968 -2.355 -5.568 1.00 0.00 C ATOM 322 CD GLU A 19 2.144 -3.165 -6.077 1.00 0.00 C ATOM 323 OE1 GLU A 19 3.096 -3.384 -5.298 1.00 0.00 O ATOM 324 OE2 GLU A 19 2.113 -3.580 -7.254 1.00 0.00 O ATOM 0 H GLU A 19 -1.488 -1.659 -6.141 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.781 -4.413 -6.491 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.501 -2.633 -4.037 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.432 -4.070 -4.406 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.494 -1.844 -6.406 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.330 -1.584 -4.888 1.00 0.00 H new ATOM 331 N LEU A 20 -3.222 -3.645 -4.456 1.00 0.00 N ATOM 332 CA LEU A 20 -4.292 -4.214 -3.644 1.00 0.00 C ATOM 333 C LEU A 20 -5.190 -5.123 -4.474 1.00 0.00 C ATOM 334 O LEU A 20 -5.661 -6.153 -3.993 1.00 0.00 O ATOM 335 CB LEU A 20 -5.125 -3.106 -2.988 1.00 0.00 C ATOM 336 CG LEU A 20 -4.889 -2.915 -1.486 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.479 -2.421 -1.224 1.00 0.00 C ATOM 338 CD2 LEU A 20 -5.908 -1.948 -0.909 1.00 0.00 C ATOM 0 H LEU A 20 -3.288 -2.637 -4.600 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.828 -4.814 -2.861 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.913 -2.165 -3.495 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.181 -3.324 -3.149 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.009 -3.880 -0.994 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.332 -2.292 -0.152 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.762 -3.149 -1.603 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.328 -1.467 -1.728 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.727 -1.823 0.159 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.817 -0.983 -1.408 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.912 -2.343 -1.063 1.00 0.00 H new ATOM 350 N VAL A 21 -5.426 -4.736 -5.720 1.00 0.00 N ATOM 351 CA VAL A 21 -6.270 -5.516 -6.614 1.00 0.00 C ATOM 352 C VAL A 21 -5.532 -6.751 -7.125 1.00 0.00 C ATOM 353 O VAL A 21 -6.143 -7.782 -7.404 1.00 0.00 O ATOM 354 CB VAL A 21 -6.742 -4.675 -7.818 1.00 0.00 C ATOM 355 CG1 VAL A 21 -7.842 -5.399 -8.575 1.00 0.00 C ATOM 356 CG2 VAL A 21 -7.214 -3.300 -7.364 1.00 0.00 C ATOM 0 H VAL A 21 -5.044 -3.886 -6.135 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.141 -5.829 -6.038 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.896 -4.537 -8.492 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.163 -4.791 -9.421 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.465 -6.355 -8.938 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.689 -5.571 -7.910 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.542 -2.724 -8.229 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.044 -3.412 -6.667 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.394 -2.778 -6.871 1.00 0.00 H new ATOM 366 N ASP A 22 -4.215 -6.630 -7.252 1.00 0.00 N ATOM 367 CA ASP A 22 -3.382 -7.725 -7.739 1.00 0.00 C ATOM 368 C ASP A 22 -3.247 -8.846 -6.708 1.00 0.00 C ATOM 369 O ASP A 22 -2.980 -9.993 -7.066 1.00 0.00 O ATOM 370 CB ASP A 22 -1.995 -7.202 -8.118 1.00 0.00 C ATOM 371 CG ASP A 22 -1.421 -7.909 -9.330 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.967 -7.726 -10.438 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.425 -8.647 -9.171 1.00 0.00 O ATOM 0 H ASP A 22 -3.699 -5.780 -7.023 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.873 -8.140 -8.619 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.056 -6.133 -8.320 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.319 -7.329 -7.273 1.00 0.00 H new ATOM 378 N ALA A 23 -3.424 -8.516 -5.431 1.00 0.00 N ATOM 379 CA ALA A 23 -3.305 -9.520 -4.368 1.00 0.00 C ATOM 380 C ALA A 23 -4.495 -9.475 -3.411 1.00 0.00 C ATOM 381 O ALA A 23 -5.104 -8.426 -3.211 1.00 0.00 O ATOM 382 CB ALA A 23 -1.996 -9.339 -3.600 1.00 0.00 C ATOM 0 H ALA A 23 -3.647 -7.575 -5.106 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.301 -10.500 -4.844 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.927 -10.093 -2.816 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.155 -9.449 -4.284 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.972 -8.346 -3.151 1.00 0.00 H new ATOM 388 N GLY A 24 -4.821 -10.627 -2.823 1.00 0.00 N ATOM 389 CA GLY A 24 -5.936 -10.702 -1.895 1.00 0.00 C ATOM 390 C GLY A 24 -5.648 -9.997 -0.583 1.00 0.00 C ATOM 391 O GLY A 24 -5.504 -10.641 0.458 1.00 0.00 O ATOM 0 H GLY A 24 -4.331 -11.509 -2.974 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.819 -10.259 -2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.171 -11.748 -1.698 1.00 0.00 H new ATOM 395 N THR A 25 -5.569 -8.676 -0.633 1.00 0.00 N ATOM 396 CA THR A 25 -5.301 -7.866 0.551 1.00 0.00 C ATOM 397 C THR A 25 -6.600 -7.232 1.073 1.00 0.00 C ATOM 398 O THR A 25 -7.652 -7.859 1.021 1.00 0.00 O ATOM 399 CB THR A 25 -4.253 -6.808 0.205 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.181 -5.805 1.204 1.00 0.00 O ATOM 401 CG2 THR A 25 -4.512 -6.126 -1.113 1.00 0.00 C ATOM 0 H THR A 25 -5.688 -8.135 -1.490 1.00 0.00 H new ATOM 0 HA THR A 25 -4.908 -8.495 1.350 1.00 0.00 H new ATOM 0 HB THR A 25 -3.312 -7.354 0.139 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.277 -5.784 1.582 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.733 -5.387 -1.300 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.509 -6.867 -1.913 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.482 -5.630 -1.082 1.00 0.00 H new ATOM 409 N ALA A 26 -6.529 -5.993 1.568 1.00 0.00 N ATOM 410 CA ALA A 26 -7.710 -5.313 2.087 1.00 0.00 C ATOM 411 C ALA A 26 -7.837 -3.897 1.538 1.00 0.00 C ATOM 412 O ALA A 26 -6.881 -3.128 1.555 1.00 0.00 O ATOM 413 CB ALA A 26 -7.673 -5.290 3.614 1.00 0.00 C ATOM 0 H ALA A 26 -5.669 -5.446 1.618 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.586 -5.871 1.756 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.559 -4.780 3.992 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.653 -6.312 3.993 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.780 -4.762 3.948 1.00 0.00 H new ATOM 419 N GLU A 27 -9.030 -3.563 1.056 1.00 0.00 N ATOM 420 CA GLU A 27 -9.301 -2.237 0.496 1.00 0.00 C ATOM 421 C GLU A 27 -8.936 -1.127 1.480 1.00 0.00 C ATOM 422 O GLU A 27 -8.508 -0.039 1.083 1.00 0.00 O ATOM 423 CB GLU A 27 -10.777 -2.116 0.109 1.00 0.00 C ATOM 424 CG GLU A 27 -11.726 -2.777 1.090 1.00 0.00 C ATOM 425 CD GLU A 27 -13.142 -2.250 0.975 1.00 0.00 C ATOM 426 OE1 GLU A 27 -13.396 -1.118 1.438 1.00 0.00 O ATOM 427 OE2 GLU A 27 -14.002 -2.974 0.427 1.00 0.00 O ATOM 0 H GLU A 27 -9.831 -4.194 1.041 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.680 -2.123 -0.393 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.035 -1.060 0.024 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.922 -2.559 -0.876 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.728 -3.854 0.919 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.364 -2.616 2.105 1.00 0.00 H new ATOM 434 N LYS A 28 -9.123 -1.403 2.760 1.00 0.00 N ATOM 435 CA LYS A 28 -8.834 -0.433 3.817 1.00 0.00 C ATOM 436 C LYS A 28 -7.462 0.215 3.655 1.00 0.00 C ATOM 437 O LYS A 28 -7.212 1.283 4.210 1.00 0.00 O ATOM 438 CB LYS A 28 -8.921 -1.098 5.200 1.00 0.00 C ATOM 439 CG LYS A 28 -10.112 -2.033 5.368 1.00 0.00 C ATOM 440 CD LYS A 28 -11.410 -1.363 4.940 1.00 0.00 C ATOM 441 CE LYS A 28 -12.567 -2.349 4.942 1.00 0.00 C ATOM 442 NZ LYS A 28 -13.812 -1.742 5.489 1.00 0.00 N ATOM 0 H LYS A 28 -9.477 -2.297 3.100 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.587 0.350 3.734 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.004 -1.659 5.379 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.973 -0.321 5.962 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.954 -2.935 4.777 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.188 -2.344 6.410 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.634 -0.535 5.613 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.292 -0.940 3.942 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.749 -2.697 3.925 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.298 -3.223 5.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.577 -2.446 5.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.646 -1.432 6.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.083 -0.923 4.908 1.00 0.00 H new ATOM 456 N TYR A 29 -6.567 -0.430 2.911 1.00 0.00 N ATOM 457 CA TYR A 29 -5.222 0.114 2.715 1.00 0.00 C ATOM 458 C TYR A 29 -5.191 1.227 1.665 1.00 0.00 C ATOM 459 O TYR A 29 -4.585 2.274 1.896 1.00 0.00 O ATOM 460 CB TYR A 29 -4.219 -0.988 2.351 1.00 0.00 C ATOM 461 CG TYR A 29 -4.256 -2.165 3.301 1.00 0.00 C ATOM 462 CD1 TYR A 29 -4.026 -1.987 4.659 1.00 0.00 C ATOM 463 CD2 TYR A 29 -4.523 -3.448 2.843 1.00 0.00 C ATOM 464 CE1 TYR A 29 -4.060 -3.054 5.534 1.00 0.00 C ATOM 465 CE2 TYR A 29 -4.558 -4.516 3.707 1.00 0.00 C ATOM 466 CZ TYR A 29 -4.328 -4.317 5.054 1.00 0.00 C ATOM 467 OH TYR A 29 -4.363 -5.381 5.922 1.00 0.00 O ATOM 0 H TYR A 29 -6.743 -1.317 2.439 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.927 0.552 3.668 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.426 -1.339 1.340 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.214 -0.567 2.343 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.817 -0.997 5.037 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.706 -3.609 1.791 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.878 -2.900 6.587 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.765 -5.508 3.334 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.566 -6.201 5.426 1.00 0.00 H new ATOM 477 N PHE A 30 -5.827 1.015 0.512 1.00 0.00 N ATOM 478 CA PHE A 30 -5.823 2.039 -0.533 1.00 0.00 C ATOM 479 C PHE A 30 -6.602 3.276 -0.099 1.00 0.00 C ATOM 480 O PHE A 30 -6.358 4.375 -0.598 1.00 0.00 O ATOM 481 CB PHE A 30 -6.361 1.508 -1.872 1.00 0.00 C ATOM 482 CG PHE A 30 -7.806 1.079 -1.868 1.00 0.00 C ATOM 483 CD1 PHE A 30 -8.820 1.965 -1.523 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.151 -0.213 -2.228 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.143 1.564 -1.536 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.472 -0.618 -2.241 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.468 0.272 -1.894 1.00 0.00 C ATOM 0 H PHE A 30 -6.340 0.164 0.281 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.782 2.321 -0.687 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.233 2.283 -2.628 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.749 0.659 -2.178 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.572 2.978 -1.242 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.377 -0.914 -2.502 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.922 2.262 -1.266 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -9.725 -1.630 -2.522 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.501 -0.043 -1.903 1.00 0.00 H new ATOM 497 N LYS A 31 -7.535 3.103 0.833 1.00 0.00 N ATOM 498 CA LYS A 31 -8.329 4.229 1.319 1.00 0.00 C ATOM 499 C LYS A 31 -7.592 4.958 2.433 1.00 0.00 C ATOM 500 O LYS A 31 -7.715 6.173 2.584 1.00 0.00 O ATOM 501 CB LYS A 31 -9.696 3.759 1.820 1.00 0.00 C ATOM 502 CG LYS A 31 -9.619 2.755 2.957 1.00 0.00 C ATOM 503 CD LYS A 31 -9.650 3.443 4.312 1.00 0.00 C ATOM 504 CE LYS A 31 -10.491 2.668 5.311 1.00 0.00 C ATOM 505 NZ LYS A 31 -10.300 3.170 6.697 1.00 0.00 N ATOM 0 H LYS A 31 -7.759 2.206 1.263 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.483 4.915 0.486 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -10.269 4.625 2.151 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.243 3.313 0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.452 2.056 2.884 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.704 2.170 2.866 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.634 3.545 4.692 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.052 4.450 4.201 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.543 2.745 5.038 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.227 1.611 5.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.039 2.777 7.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -9.365 2.877 7.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.361 4.208 6.702 1.00 0.00 H new ATOM 519 N LEU A 32 -6.823 4.204 3.207 1.00 0.00 N ATOM 520 CA LEU A 32 -6.056 4.768 4.307 1.00 0.00 C ATOM 521 C LEU A 32 -4.856 5.546 3.782 1.00 0.00 C ATOM 522 O LEU A 32 -4.414 6.516 4.399 1.00 0.00 O ATOM 523 CB LEU A 32 -5.588 3.651 5.242 1.00 0.00 C ATOM 524 CG LEU A 32 -6.385 3.519 6.540 1.00 0.00 C ATOM 525 CD1 LEU A 32 -6.088 2.189 7.215 1.00 0.00 C ATOM 526 CD2 LEU A 32 -6.071 4.676 7.477 1.00 0.00 C ATOM 0 H LEU A 32 -6.714 3.196 3.092 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.696 5.455 4.861 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.637 2.704 4.705 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.541 3.822 5.492 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.447 3.551 6.298 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.664 2.112 8.137 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.362 1.373 6.547 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.024 2.127 7.445 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.647 4.566 8.396 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.007 4.675 7.713 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.334 5.617 6.994 1.00 0.00 H new ATOM 538 N ILE A 33 -4.328 5.112 2.642 1.00 0.00 N ATOM 539 CA ILE A 33 -3.176 5.766 2.039 1.00 0.00 C ATOM 540 C ILE A 33 -3.585 6.988 1.218 1.00 0.00 C ATOM 541 O ILE A 33 -2.968 8.047 1.322 1.00 0.00 O ATOM 542 CB ILE A 33 -2.367 4.798 1.154 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.280 4.047 0.181 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.590 3.816 2.020 1.00 0.00 C ATOM 545 CD1 ILE A 33 -2.980 4.342 -1.271 1.00 0.00 C ATOM 0 H ILE A 33 -4.681 4.311 2.119 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.544 6.095 2.864 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.660 5.385 0.567 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.181 2.975 0.355 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.317 4.309 0.391 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.023 3.138 1.382 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.905 4.364 2.667 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.285 3.242 2.632 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.663 3.778 -1.906 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.107 5.408 -1.459 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.953 4.053 -1.496 1.00 0.00 H new ATOM 557 N ALA A 34 -4.631 6.844 0.410 1.00 0.00 N ATOM 558 CA ALA A 34 -5.113 7.946 -0.414 1.00 0.00 C ATOM 559 C ALA A 34 -5.454 9.160 0.446 1.00 0.00 C ATOM 560 O ALA A 34 -5.455 10.293 -0.036 1.00 0.00 O ATOM 561 CB ALA A 34 -6.328 7.509 -1.220 1.00 0.00 C ATOM 0 H ALA A 34 -5.159 5.977 0.309 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.318 8.231 -1.103 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.678 8.341 -1.831 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.055 6.674 -1.866 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.122 7.198 -0.541 1.00 0.00 H new ATOM 567 N ASN A 35 -5.738 8.913 1.721 1.00 0.00 N ATOM 568 CA ASN A 35 -6.076 9.982 2.652 1.00 0.00 C ATOM 569 C ASN A 35 -4.812 10.641 3.209 1.00 0.00 C ATOM 570 O ASN A 35 -4.852 11.782 3.672 1.00 0.00 O ATOM 571 CB ASN A 35 -6.945 9.430 3.789 1.00 0.00 C ATOM 572 CG ASN A 35 -7.118 10.416 4.931 1.00 0.00 C ATOM 573 OD1 ASN A 35 -7.102 11.630 4.726 1.00 0.00 O ATOM 574 ND2 ASN A 35 -7.283 9.897 6.141 1.00 0.00 N ATOM 0 H ASN A 35 -5.741 7.980 2.133 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.641 10.744 2.116 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.925 9.163 3.394 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.495 8.514 4.171 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.403 10.510 6.947 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -7.290 8.885 6.265 1.00 0.00 H new ATOM 581 N ALA A 36 -3.691 9.924 3.157 1.00 0.00 N ATOM 582 CA ALA A 36 -2.423 10.450 3.652 1.00 0.00 C ATOM 583 C ALA A 36 -2.046 11.738 2.927 1.00 0.00 C ATOM 584 O ALA A 36 -2.323 11.894 1.738 1.00 0.00 O ATOM 585 CB ALA A 36 -1.318 9.417 3.491 1.00 0.00 C ATOM 0 H ALA A 36 -3.636 8.979 2.777 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.543 10.675 4.712 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.380 9.827 3.865 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.573 8.520 4.055 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.208 9.163 2.437 1.00 0.00 H new ATOM 591 N LYS A 37 -1.415 12.653 3.645 1.00 0.00 N ATOM 592 CA LYS A 37 -1.001 13.924 3.064 1.00 0.00 C ATOM 593 C LYS A 37 0.454 13.870 2.605 1.00 0.00 C ATOM 594 O LYS A 37 1.092 14.904 2.412 1.00 0.00 O ATOM 595 CB LYS A 37 -1.185 15.057 4.076 1.00 0.00 C ATOM 596 CG LYS A 37 -0.374 14.871 5.345 1.00 0.00 C ATOM 597 CD LYS A 37 0.831 15.801 5.381 1.00 0.00 C ATOM 598 CE LYS A 37 0.499 17.117 6.057 1.00 0.00 C ATOM 599 NZ LYS A 37 0.209 18.193 5.070 1.00 0.00 N ATOM 0 H LYS A 37 -1.178 12.541 4.631 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.630 14.115 2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.903 16.001 3.609 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.241 15.133 4.337 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.006 15.060 6.213 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.038 13.836 5.415 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.651 15.316 5.911 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.176 15.990 4.365 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.363 16.982 6.710 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.333 17.420 6.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.037 19.087 5.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.021 18.306 4.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.634 17.939 4.517 1.00 0.00 H new ATOM 613 N THR A 38 0.972 12.658 2.423 1.00 0.00 N ATOM 614 CA THR A 38 2.347 12.478 1.984 1.00 0.00 C ATOM 615 C THR A 38 2.500 11.170 1.215 1.00 0.00 C ATOM 616 O THR A 38 1.960 10.138 1.611 1.00 0.00 O ATOM 617 CB THR A 38 3.303 12.492 3.173 1.00 0.00 C ATOM 618 OG1 THR A 38 2.985 11.453 4.084 1.00 0.00 O ATOM 619 CG2 THR A 38 3.289 13.801 3.938 1.00 0.00 C ATOM 0 H THR A 38 0.459 11.789 2.573 1.00 0.00 H new ATOM 0 HA THR A 38 2.597 13.308 1.323 1.00 0.00 H new ATOM 0 HB THR A 38 4.297 12.352 2.748 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.610 11.477 4.839 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.991 13.744 4.770 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.580 14.614 3.273 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.286 13.988 4.321 1.00 0.00 H new ATOM 627 N VAL A 39 3.234 11.227 0.113 1.00 0.00 N ATOM 628 CA VAL A 39 3.458 10.053 -0.721 1.00 0.00 C ATOM 629 C VAL A 39 4.182 8.950 0.045 1.00 0.00 C ATOM 630 O VAL A 39 3.811 7.779 -0.038 1.00 0.00 O ATOM 631 CB VAL A 39 4.271 10.403 -1.981 1.00 0.00 C ATOM 632 CG1 VAL A 39 3.456 11.281 -2.915 1.00 0.00 C ATOM 633 CG2 VAL A 39 5.580 11.080 -1.604 1.00 0.00 C ATOM 0 H VAL A 39 3.686 12.076 -0.226 1.00 0.00 H new ATOM 0 HA VAL A 39 2.473 9.693 -1.018 1.00 0.00 H new ATOM 0 HB VAL A 39 4.508 9.478 -2.506 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.047 11.518 -3.800 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.551 10.752 -3.214 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.184 12.204 -2.402 1.00 0.00 H new ATOM 0 HG21 VAL A 39 6.140 11.319 -2.508 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.370 11.997 -1.054 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.170 10.409 -0.979 1.00 0.00 H new ATOM 643 N GLU A 40 5.219 9.328 0.785 1.00 0.00 N ATOM 644 CA GLU A 40 5.999 8.366 1.559 1.00 0.00 C ATOM 645 C GLU A 40 5.097 7.493 2.430 1.00 0.00 C ATOM 646 O GLU A 40 5.436 6.352 2.742 1.00 0.00 O ATOM 647 CB GLU A 40 7.019 9.096 2.437 1.00 0.00 C ATOM 648 CG GLU A 40 7.793 10.176 1.700 1.00 0.00 C ATOM 649 CD GLU A 40 9.287 10.100 1.953 1.00 0.00 C ATOM 650 OE1 GLU A 40 9.847 8.986 1.869 1.00 0.00 O ATOM 651 OE2 GLU A 40 9.896 11.153 2.235 1.00 0.00 O ATOM 0 H GLU A 40 5.540 10.293 0.866 1.00 0.00 H new ATOM 0 HA GLU A 40 6.524 7.720 0.856 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.501 9.546 3.284 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.723 8.369 2.843 1.00 0.00 H new ATOM 0 HG2 GLU A 40 7.605 10.087 0.630 1.00 0.00 H new ATOM 0 HG3 GLU A 40 7.426 11.155 2.008 1.00 0.00 H new ATOM 658 N GLY A 41 3.944 8.036 2.810 1.00 0.00 N ATOM 659 CA GLY A 41 3.011 7.291 3.635 1.00 0.00 C ATOM 660 C GLY A 41 2.244 6.262 2.835 1.00 0.00 C ATOM 661 O GLY A 41 2.030 5.137 3.290 1.00 0.00 O ATOM 0 H GLY A 41 3.640 8.977 2.561 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.555 6.794 4.439 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.310 7.982 4.104 1.00 0.00 H new ATOM 665 N VAL A 42 1.831 6.653 1.638 1.00 0.00 N ATOM 666 CA VAL A 42 1.082 5.771 0.758 1.00 0.00 C ATOM 667 C VAL A 42 1.977 4.687 0.167 1.00 0.00 C ATOM 668 O VAL A 42 1.623 3.508 0.171 1.00 0.00 O ATOM 669 CB VAL A 42 0.434 6.562 -0.393 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.227 5.621 -1.389 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.568 7.569 0.150 1.00 0.00 C ATOM 0 H VAL A 42 2.004 7.582 1.253 1.00 0.00 H new ATOM 0 HA VAL A 42 0.305 5.304 1.363 1.00 0.00 H new ATOM 0 HB VAL A 42 1.217 7.110 -0.917 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.678 6.201 -2.194 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.522 4.946 -1.804 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.999 5.040 -0.884 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.016 8.119 -0.678 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.348 7.045 0.702 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.059 8.266 0.815 1.00 0.00 H new ATOM 681 N TRP A 43 3.130 5.095 -0.350 1.00 0.00 N ATOM 682 CA TRP A 43 4.061 4.150 -0.956 1.00 0.00 C ATOM 683 C TRP A 43 4.532 3.122 0.069 1.00 0.00 C ATOM 684 O TRP A 43 4.772 1.963 -0.268 1.00 0.00 O ATOM 685 CB TRP A 43 5.259 4.892 -1.564 1.00 0.00 C ATOM 686 CG TRP A 43 4.951 5.535 -2.888 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.391 6.767 -3.095 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.173 4.977 -4.189 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.272 7.013 -4.440 1.00 0.00 N ATOM 690 CE2 TRP A 43 4.742 5.931 -5.134 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.700 3.767 -4.652 1.00 0.00 C ATOM 692 CZ2 TRP A 43 4.823 5.712 -6.507 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.777 3.551 -6.016 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.341 4.519 -6.929 1.00 0.00 C ATOM 0 H TRP A 43 3.441 6.066 -0.362 1.00 0.00 H new ATOM 0 HA TRP A 43 3.540 3.621 -1.754 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.596 5.658 -0.865 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.085 4.192 -1.691 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.087 7.447 -2.313 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.894 7.865 -4.855 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.041 3.014 -3.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.489 6.458 -7.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.181 2.619 -6.383 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.415 4.319 -7.988 1.00 0.00 H new ATOM 705 N THR A 44 4.650 3.547 1.324 1.00 0.00 N ATOM 706 CA THR A 44 5.079 2.648 2.392 1.00 0.00 C ATOM 707 C THR A 44 4.020 1.579 2.637 1.00 0.00 C ATOM 708 O THR A 44 4.304 0.378 2.584 1.00 0.00 O ATOM 709 CB THR A 44 5.343 3.425 3.684 1.00 0.00 C ATOM 710 OG1 THR A 44 4.333 4.397 3.904 1.00 0.00 O ATOM 711 CG2 THR A 44 6.682 4.133 3.694 1.00 0.00 C ATOM 0 H THR A 44 4.456 4.502 1.626 1.00 0.00 H new ATOM 0 HA THR A 44 6.007 2.168 2.081 1.00 0.00 H new ATOM 0 HB THR A 44 5.343 2.676 4.476 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.620 5.257 3.533 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.806 4.664 4.638 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.482 3.401 3.582 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.724 4.844 2.869 1.00 0.00 H new ATOM 719 N LEU A 45 2.791 2.022 2.893 1.00 0.00 N ATOM 720 CA LEU A 45 1.685 1.104 3.132 1.00 0.00 C ATOM 721 C LEU A 45 1.584 0.092 1.996 1.00 0.00 C ATOM 722 O LEU A 45 1.251 -1.073 2.214 1.00 0.00 O ATOM 723 CB LEU A 45 0.370 1.878 3.271 1.00 0.00 C ATOM 724 CG LEU A 45 -0.364 1.673 4.597 1.00 0.00 C ATOM 725 CD1 LEU A 45 0.053 2.728 5.610 1.00 0.00 C ATOM 726 CD2 LEU A 45 -1.870 1.692 4.387 1.00 0.00 C ATOM 0 H LEU A 45 2.538 3.009 2.940 1.00 0.00 H new ATOM 0 HA LEU A 45 1.873 0.568 4.062 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.577 2.941 3.148 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.294 1.586 2.457 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.089 0.695 4.992 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.481 2.564 6.546 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.126 2.658 5.787 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.187 3.718 5.224 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.373 1.544 5.343 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.167 2.653 3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.152 0.893 3.702 1.00 0.00 H new ATOM 737 N LYS A 46 1.889 0.548 0.784 1.00 0.00 N ATOM 738 CA LYS A 46 1.850 -0.312 -0.391 1.00 0.00 C ATOM 739 C LYS A 46 2.843 -1.458 -0.238 1.00 0.00 C ATOM 740 O LYS A 46 2.522 -2.617 -0.509 1.00 0.00 O ATOM 741 CB LYS A 46 2.171 0.495 -1.651 1.00 0.00 C ATOM 742 CG LYS A 46 2.177 -0.337 -2.923 1.00 0.00 C ATOM 743 CD LYS A 46 3.397 -0.040 -3.780 1.00 0.00 C ATOM 744 CE LYS A 46 4.550 -0.975 -3.453 1.00 0.00 C ATOM 745 NZ LYS A 46 5.763 -0.665 -4.260 1.00 0.00 N ATOM 0 H LYS A 46 2.166 1.511 0.592 1.00 0.00 H new ATOM 0 HA LYS A 46 0.846 -0.726 -0.486 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.440 1.296 -1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.146 0.967 -1.531 1.00 0.00 H new ATOM 0 HG2 LYS A 46 2.161 -1.396 -2.666 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.272 -0.135 -3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.135 -0.138 -4.834 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.709 0.993 -3.624 1.00 0.00 H new ATOM 0 HE2 LYS A 46 4.790 -0.898 -2.393 1.00 0.00 H new ATOM 0 HE3 LYS A 46 4.245 -2.005 -3.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.526 -1.325 -4.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.541 -0.763 -5.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 6.070 0.310 -4.066 1.00 0.00 H new ATOM 759 N ASP A 47 4.052 -1.125 0.211 1.00 0.00 N ATOM 760 CA ASP A 47 5.091 -2.125 0.414 1.00 0.00 C ATOM 761 C ASP A 47 4.587 -3.230 1.333 1.00 0.00 C ATOM 762 O ASP A 47 4.948 -4.396 1.179 1.00 0.00 O ATOM 763 CB ASP A 47 6.347 -1.480 1.006 1.00 0.00 C ATOM 764 CG ASP A 47 7.619 -1.988 0.356 1.00 0.00 C ATOM 765 OD1 ASP A 47 8.007 -1.440 -0.696 1.00 0.00 O ATOM 766 OD2 ASP A 47 8.220 -2.933 0.897 1.00 0.00 O ATOM 0 H ASP A 47 4.333 -0.172 0.440 1.00 0.00 H new ATOM 0 HA ASP A 47 5.346 -2.560 -0.553 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.288 -0.398 0.886 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.385 -1.680 2.077 1.00 0.00 H new ATOM 771 N GLU A 48 3.734 -2.855 2.283 1.00 0.00 N ATOM 772 CA GLU A 48 3.166 -3.818 3.218 1.00 0.00 C ATOM 773 C GLU A 48 2.197 -4.747 2.493 1.00 0.00 C ATOM 774 O GLU A 48 2.113 -5.936 2.798 1.00 0.00 O ATOM 775 CB GLU A 48 2.445 -3.095 4.358 1.00 0.00 C ATOM 776 CG GLU A 48 2.108 -3.998 5.533 1.00 0.00 C ATOM 777 CD GLU A 48 1.189 -3.329 6.537 1.00 0.00 C ATOM 778 OE1 GLU A 48 0.047 -2.990 6.162 1.00 0.00 O ATOM 779 OE2 GLU A 48 1.614 -3.141 7.694 1.00 0.00 O ATOM 0 H GLU A 48 3.423 -1.894 2.424 1.00 0.00 H new ATOM 0 HA GLU A 48 3.977 -4.412 3.639 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.070 -2.274 4.709 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.525 -2.654 3.974 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.635 -4.908 5.163 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.029 -4.297 6.032 1.00 0.00 H new ATOM 786 N ILE A 49 1.478 -4.193 1.522 1.00 0.00 N ATOM 787 CA ILE A 49 0.519 -4.959 0.731 1.00 0.00 C ATOM 788 C ILE A 49 1.215 -6.094 -0.009 1.00 0.00 C ATOM 789 O ILE A 49 0.631 -7.152 -0.239 1.00 0.00 O ATOM 790 CB ILE A 49 -0.201 -4.062 -0.294 1.00 0.00 C ATOM 791 CG1 ILE A 49 -0.668 -2.763 0.366 1.00 0.00 C ATOM 792 CG2 ILE A 49 -1.377 -4.802 -0.910 1.00 0.00 C ATOM 793 CD1 ILE A 49 -1.520 -2.978 1.598 1.00 0.00 C ATOM 0 H ILE A 49 1.542 -3.209 1.262 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.216 -5.370 1.424 1.00 0.00 H new ATOM 0 HB ILE A 49 0.502 -3.809 -1.088 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.205 -2.170 0.638 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.235 -2.181 -0.360 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.876 -4.156 -1.632 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.019 -5.700 -1.414 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.081 -5.082 -0.127 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.813 -2.013 2.011 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.412 -3.544 1.329 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.949 -3.533 2.343 1.00 0.00 H new