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= -0.366 X(o=-0.37,f=0.0099) USER MOD Single : A 13 LYS NZ :NH3+ -121:sc= -0.433 (180deg=-1.61) USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0336) USER MOD Single : A 25 THR OG1 : rot 121:sc= -1.33! 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= -0.935 K(o=-0.93,f=-2.1!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -94:sc= -0.394 USER MOD Single : A 46 LYS NZ :NH3+ -178:sc= 0.404 (180deg=0.402) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 -0.247 13.140 -4.268 1.00 0.00 N ATOM 146 CA LEU A 9 -0.273 11.839 -3.611 1.00 0.00 C ATOM 147 C LEU A 9 -1.011 10.812 -4.465 1.00 0.00 C ATOM 148 O LEU A 9 -0.693 9.623 -4.431 1.00 0.00 O ATOM 149 CB LEU A 9 -0.931 11.951 -2.237 1.00 0.00 C ATOM 150 CG LEU A 9 -2.203 12.794 -2.198 1.00 0.00 C ATOM 151 CD1 LEU A 9 -3.234 12.143 -1.295 1.00 0.00 C ATOM 152 CD2 LEU A 9 -1.893 14.208 -1.727 1.00 0.00 C ATOM 0 HA LEU A 9 0.756 11.503 -3.484 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.167 10.948 -1.881 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.210 12.376 -1.539 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.613 12.854 -3.206 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.137 12.753 -1.275 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.475 11.150 -1.675 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.831 12.057 -0.286 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.812 14.794 -1.706 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.462 14.172 -0.726 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.183 14.672 -2.411 1.00 0.00 H new ATOM 164 N LYS A 10 -1.998 11.284 -5.228 1.00 0.00 N ATOM 165 CA LYS A 10 -2.799 10.426 -6.102 1.00 0.00 C ATOM 166 C LYS A 10 -1.960 9.307 -6.716 1.00 0.00 C ATOM 167 O LYS A 10 -2.354 8.143 -6.694 1.00 0.00 O ATOM 168 CB LYS A 10 -3.441 11.263 -7.213 1.00 0.00 C ATOM 169 CG LYS A 10 -4.960 11.265 -7.173 1.00 0.00 C ATOM 170 CD LYS A 10 -5.483 11.832 -5.864 1.00 0.00 C ATOM 171 CE LYS A 10 -6.984 11.636 -5.732 1.00 0.00 C ATOM 172 NZ LYS A 10 -7.470 11.967 -4.365 1.00 0.00 N ATOM 0 H LYS A 10 -2.264 12.268 -5.258 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.578 9.966 -5.493 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.083 12.290 -7.136 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.112 10.882 -8.180 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.346 11.854 -8.005 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.330 10.248 -7.303 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.977 11.348 -5.029 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.247 12.895 -5.807 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.497 12.263 -6.461 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.237 10.602 -5.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.498 11.820 -4.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.000 11.352 -3.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.252 12.961 -4.150 1.00 0.00 H new ATOM 186 N GLN A 11 -0.795 9.660 -7.254 1.00 0.00 N ATOM 187 CA GLN A 11 0.090 8.670 -7.860 1.00 0.00 C ATOM 188 C GLN A 11 0.274 7.476 -6.927 1.00 0.00 C ATOM 189 O GLN A 11 0.131 6.325 -7.340 1.00 0.00 O ATOM 190 CB GLN A 11 1.450 9.292 -8.197 1.00 0.00 C ATOM 191 CG GLN A 11 1.944 10.292 -7.163 1.00 0.00 C ATOM 192 CD GLN A 11 3.337 9.970 -6.659 1.00 0.00 C ATOM 193 OE1 GLN A 11 4.285 9.876 -7.438 1.00 0.00 O ATOM 194 NE2 GLN A 11 3.468 9.797 -5.349 1.00 0.00 N ATOM 0 H GLN A 11 -0.444 10.617 -7.283 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.370 8.324 -8.785 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.187 8.496 -8.299 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.381 9.789 -9.165 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.941 11.291 -7.599 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.252 10.310 -6.321 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.655 9.884 -4.739 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.382 9.577 -4.952 1.00 0.00 H new ATOM 203 N ALA A 12 0.570 7.762 -5.663 1.00 0.00 N ATOM 204 CA ALA A 12 0.752 6.718 -4.664 1.00 0.00 C ATOM 205 C ALA A 12 -0.570 6.019 -4.370 1.00 0.00 C ATOM 206 O ALA A 12 -0.600 4.844 -4.005 1.00 0.00 O ATOM 207 CB ALA A 12 1.335 7.302 -3.387 1.00 0.00 C ATOM 0 H ALA A 12 0.689 8.710 -5.307 1.00 0.00 H new ATOM 0 HA ALA A 12 1.450 5.982 -5.062 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.465 6.509 -2.650 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.301 7.758 -3.603 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.658 8.058 -2.990 1.00 0.00 H new ATOM 213 N LYS A 13 -1.669 6.744 -4.548 1.00 0.00 N ATOM 214 CA LYS A 13 -2.987 6.189 -4.317 1.00 0.00 C ATOM 215 C LYS A 13 -3.211 5.003 -5.256 1.00 0.00 C ATOM 216 O LYS A 13 -3.828 4.006 -4.881 1.00 0.00 O ATOM 217 CB LYS A 13 -4.060 7.286 -4.464 1.00 0.00 C ATOM 218 CG LYS A 13 -5.237 6.925 -5.357 1.00 0.00 C ATOM 219 CD LYS A 13 -4.944 7.260 -6.806 1.00 0.00 C ATOM 220 CE LYS A 13 -6.005 6.690 -7.735 1.00 0.00 C ATOM 221 NZ LYS A 13 -6.101 5.207 -7.631 1.00 0.00 N ATOM 0 H LYS A 13 -1.668 7.718 -4.852 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.066 5.814 -3.297 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.439 7.536 -3.473 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.586 8.184 -4.860 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.456 5.861 -5.263 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.126 7.464 -5.028 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.895 8.342 -6.928 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.967 6.864 -7.082 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.972 7.133 -7.496 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.773 6.967 -8.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.915 4.781 -8.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.400 4.861 -6.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.055 4.942 -7.313 1.00 0.00 H new ATOM 235 N GLU A 14 -2.678 5.113 -6.474 1.00 0.00 N ATOM 236 CA GLU A 14 -2.792 4.043 -7.459 1.00 0.00 C ATOM 237 C GLU A 14 -1.816 2.927 -7.112 1.00 0.00 C ATOM 238 O GLU A 14 -2.090 1.749 -7.336 1.00 0.00 O ATOM 239 CB GLU A 14 -2.503 4.556 -8.877 1.00 0.00 C ATOM 240 CG GLU A 14 -2.891 6.008 -9.115 1.00 0.00 C ATOM 241 CD GLU A 14 -2.611 6.458 -10.536 1.00 0.00 C ATOM 242 OE1 GLU A 14 -3.024 5.747 -11.476 1.00 0.00 O ATOM 243 OE2 GLU A 14 -1.979 7.521 -10.709 1.00 0.00 O ATOM 0 H GLU A 14 -2.164 5.932 -6.799 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.814 3.666 -7.436 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.439 4.439 -9.082 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.036 3.929 -9.592 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.951 6.138 -8.898 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.344 6.646 -8.421 1.00 0.00 H new ATOM 250 N GLU A 15 -0.673 3.318 -6.551 1.00 0.00 N ATOM 251 CA GLU A 15 0.356 2.367 -6.150 1.00 0.00 C ATOM 252 C GLU A 15 -0.242 1.262 -5.287 1.00 0.00 C ATOM 253 O GLU A 15 -0.022 0.075 -5.533 1.00 0.00 O ATOM 254 CB GLU A 15 1.462 3.098 -5.386 1.00 0.00 C ATOM 255 CG GLU A 15 2.616 3.521 -6.270 1.00 0.00 C ATOM 256 CD GLU A 15 2.227 4.599 -7.263 1.00 0.00 C ATOM 257 OE1 GLU A 15 1.641 4.256 -8.311 1.00 0.00 O ATOM 258 OE2 GLU A 15 2.507 5.786 -6.994 1.00 0.00 O ATOM 0 H GLU A 15 -0.438 4.293 -6.364 1.00 0.00 H new ATOM 0 HA GLU A 15 0.780 1.909 -7.043 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.040 3.979 -4.903 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.838 2.450 -4.594 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.432 3.885 -5.646 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.991 2.652 -6.811 1.00 0.00 H new ATOM 265 N ALA A 16 -1.011 1.664 -4.282 1.00 0.00 N ATOM 266 CA ALA A 16 -1.654 0.714 -3.385 1.00 0.00 C ATOM 267 C ALA A 16 -2.824 0.022 -4.074 1.00 0.00 C ATOM 268 O ALA A 16 -3.008 -1.185 -3.939 1.00 0.00 O ATOM 269 CB ALA A 16 -2.121 1.416 -2.122 1.00 0.00 C ATOM 0 H ALA A 16 -1.204 2.643 -4.068 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.923 -0.048 -3.112 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.600 0.694 -1.460 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.265 1.861 -1.615 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.834 2.198 -2.383 1.00 0.00 H new ATOM 275 N ILE A 17 -3.613 0.796 -4.815 1.00 0.00 N ATOM 276 CA ILE A 17 -4.767 0.256 -5.527 1.00 0.00 C ATOM 277 C ILE A 17 -4.344 -0.870 -6.470 1.00 0.00 C ATOM 278 O ILE A 17 -4.945 -1.944 -6.476 1.00 0.00 O ATOM 279 CB ILE A 17 -5.499 1.370 -6.324 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.445 2.143 -5.403 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.268 0.809 -7.522 1.00 0.00 C ATOM 282 CD1 ILE A 17 -7.611 1.320 -4.901 1.00 0.00 C ATOM 0 H ILE A 17 -3.474 1.799 -4.938 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.455 -0.149 -4.785 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.739 2.047 -6.713 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.881 2.517 -4.549 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.828 3.012 -5.937 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.764 1.624 -8.050 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.574 0.308 -8.197 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.014 0.095 -7.173 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.238 1.934 -4.254 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.199 0.968 -5.748 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.237 0.465 -4.338 1.00 0.00 H new ATOM 294 N LYS A 18 -3.309 -0.616 -7.263 1.00 0.00 N ATOM 295 CA LYS A 18 -2.812 -1.610 -8.206 1.00 0.00 C ATOM 296 C LYS A 18 -2.339 -2.864 -7.476 1.00 0.00 C ATOM 297 O LYS A 18 -2.629 -3.985 -7.894 1.00 0.00 O ATOM 298 CB LYS A 18 -1.667 -1.029 -9.037 1.00 0.00 C ATOM 299 CG LYS A 18 -1.502 -1.695 -10.394 1.00 0.00 C ATOM 300 CD LYS A 18 -1.240 -3.186 -10.252 1.00 0.00 C ATOM 301 CE LYS A 18 -0.573 -3.754 -11.494 1.00 0.00 C ATOM 302 NZ LYS A 18 -1.415 -3.575 -12.708 1.00 0.00 N ATOM 0 H LYS A 18 -2.799 0.267 -7.272 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.631 -1.884 -8.871 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.840 0.037 -9.183 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.737 -1.127 -8.478 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.401 -1.537 -10.990 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.677 -1.229 -10.932 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.606 -3.364 -9.383 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.181 -3.707 -10.072 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.390 -3.265 -11.645 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.372 -4.815 -11.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.982 -4.078 -13.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.365 -3.959 -12.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.488 -2.562 -12.934 1.00 0.00 H new ATOM 316 N GLU A 19 -1.607 -2.664 -6.386 1.00 0.00 N ATOM 317 CA GLU A 19 -1.088 -3.773 -5.597 1.00 0.00 C ATOM 318 C GLU A 19 -2.196 -4.463 -4.809 1.00 0.00 C ATOM 319 O GLU A 19 -2.155 -5.675 -4.595 1.00 0.00 O ATOM 320 CB GLU A 19 -0.011 -3.266 -4.641 1.00 0.00 C ATOM 321 CG GLU A 19 1.052 -2.426 -5.327 1.00 0.00 C ATOM 322 CD GLU A 19 2.234 -3.250 -5.798 1.00 0.00 C ATOM 323 OE1 GLU A 19 3.115 -3.552 -4.966 1.00 0.00 O ATOM 324 OE2 GLU A 19 2.278 -3.592 -6.998 1.00 0.00 O ATOM 0 H GLU A 19 -1.359 -1.741 -6.029 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.658 -4.503 -6.282 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.481 -2.674 -3.855 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.466 -4.118 -4.156 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.609 -1.913 -6.180 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.402 -1.657 -4.639 1.00 0.00 H new ATOM 331 N LEU A 20 -3.181 -3.687 -4.368 1.00 0.00 N ATOM 332 CA LEU A 20 -4.286 -4.233 -3.592 1.00 0.00 C ATOM 333 C LEU A 20 -5.156 -5.156 -4.438 1.00 0.00 C ATOM 334 O LEU A 20 -5.604 -6.202 -3.971 1.00 0.00 O ATOM 335 CB LEU A 20 -5.138 -3.108 -2.995 1.00 0.00 C ATOM 336 CG LEU A 20 -4.952 -2.875 -1.492 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.564 -2.333 -1.201 1.00 0.00 C ATOM 338 CD2 LEU A 20 -6.015 -1.923 -0.972 1.00 0.00 C ATOM 0 H LEU A 20 -3.236 -2.682 -4.534 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.858 -4.819 -2.779 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.908 -2.182 -3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.188 -3.330 -3.185 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.059 -3.831 -0.979 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.453 -2.175 -0.128 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.815 -3.048 -1.542 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.426 -1.387 -1.724 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.871 -1.766 0.097 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.935 -0.969 -1.493 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.003 -2.350 -1.147 1.00 0.00 H new ATOM 350 N VAL A 21 -5.396 -4.761 -5.681 1.00 0.00 N ATOM 351 CA VAL A 21 -6.216 -5.554 -6.588 1.00 0.00 C ATOM 352 C VAL A 21 -5.474 -6.807 -7.047 1.00 0.00 C ATOM 353 O VAL A 21 -6.087 -7.836 -7.329 1.00 0.00 O ATOM 354 CB VAL A 21 -6.638 -4.737 -7.825 1.00 0.00 C ATOM 355 CG1 VAL A 21 -7.731 -5.460 -8.595 1.00 0.00 C ATOM 356 CG2 VAL A 21 -7.097 -3.342 -7.422 1.00 0.00 C ATOM 0 H VAL A 21 -5.035 -3.897 -6.085 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.108 -5.846 -6.034 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.770 -4.633 -8.476 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.016 -4.868 -9.465 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.363 -6.432 -8.923 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.599 -5.599 -7.951 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.390 -2.784 -8.312 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.949 -3.420 -6.746 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.282 -2.822 -6.920 1.00 0.00 H new ATOM 366 N ASP A 22 -4.153 -6.702 -7.132 1.00 0.00 N ATOM 367 CA ASP A 22 -3.316 -7.815 -7.572 1.00 0.00 C ATOM 368 C ASP A 22 -3.216 -8.916 -6.513 1.00 0.00 C ATOM 369 O ASP A 22 -2.946 -10.071 -6.841 1.00 0.00 O ATOM 370 CB ASP A 22 -1.917 -7.310 -7.927 1.00 0.00 C ATOM 371 CG ASP A 22 -1.422 -7.860 -9.250 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.249 -9.093 -9.353 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.209 -7.059 -10.184 1.00 0.00 O ATOM 0 H ASP A 22 -3.635 -5.854 -6.901 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.788 -8.248 -8.454 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.927 -6.221 -7.970 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.221 -7.591 -7.137 1.00 0.00 H new ATOM 378 N ALA A 23 -3.421 -8.560 -5.246 1.00 0.00 N ATOM 379 CA ALA A 23 -3.333 -9.546 -4.163 1.00 0.00 C ATOM 380 C ALA A 23 -4.536 -9.469 -3.224 1.00 0.00 C ATOM 381 O ALA A 23 -5.123 -8.405 -3.034 1.00 0.00 O ATOM 382 CB ALA A 23 -2.033 -9.366 -3.379 1.00 0.00 C ATOM 0 H ALA A 23 -3.646 -7.612 -4.944 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.337 -10.535 -4.621 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.985 -10.106 -2.580 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.183 -9.499 -4.048 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.003 -8.365 -2.949 1.00 0.00 H new ATOM 388 N GLY A 24 -4.893 -10.607 -2.643 1.00 0.00 N ATOM 389 CA GLY A 24 -6.025 -10.659 -1.726 1.00 0.00 C ATOM 390 C GLY A 24 -5.758 -9.925 -0.426 1.00 0.00 C ATOM 391 O GLY A 24 -5.640 -10.541 0.634 1.00 0.00 O ATOM 0 H GLY A 24 -4.420 -11.499 -2.788 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.900 -10.226 -2.210 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.264 -11.700 -1.509 1.00 0.00 H new ATOM 395 N THR A 25 -5.663 -8.606 -0.511 1.00 0.00 N ATOM 396 CA THR A 25 -5.406 -7.764 0.652 1.00 0.00 C ATOM 397 C THR A 25 -6.689 -7.054 1.097 1.00 0.00 C ATOM 398 O THR A 25 -7.792 -7.456 0.720 1.00 0.00 O ATOM 399 CB THR A 25 -4.321 -6.751 0.309 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.258 -5.714 1.273 1.00 0.00 O ATOM 401 CG2 THR A 25 -4.518 -6.113 -1.040 1.00 0.00 C ATOM 0 H THR A 25 -5.761 -8.089 -1.385 1.00 0.00 H new ATOM 0 HA THR A 25 -5.066 -8.387 1.479 1.00 0.00 H new ATOM 0 HB THR A 25 -3.392 -7.322 0.298 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.363 -5.693 1.673 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.714 -5.401 -1.227 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.508 -6.883 -1.812 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.475 -5.592 -1.060 1.00 0.00 H new ATOM 409 N ALA A 26 -6.546 -6.006 1.904 1.00 0.00 N ATOM 410 CA ALA A 26 -7.691 -5.245 2.392 1.00 0.00 C ATOM 411 C ALA A 26 -7.800 -3.892 1.691 1.00 0.00 C ATOM 412 O ALA A 26 -6.815 -3.179 1.549 1.00 0.00 O ATOM 413 CB ALA A 26 -7.592 -5.056 3.898 1.00 0.00 C ATOM 0 H ALA A 26 -5.644 -5.664 2.235 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.594 -5.811 2.164 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.452 -4.487 4.251 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.577 -6.030 4.387 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.676 -4.515 4.137 1.00 0.00 H new ATOM 419 N GLU A 27 -9.009 -3.556 1.255 1.00 0.00 N ATOM 420 CA GLU A 27 -9.265 -2.296 0.564 1.00 0.00 C ATOM 421 C GLU A 27 -8.897 -1.091 1.429 1.00 0.00 C ATOM 422 O GLU A 27 -8.453 -0.057 0.919 1.00 0.00 O ATOM 423 CB GLU A 27 -10.736 -2.204 0.154 1.00 0.00 C ATOM 424 CG GLU A 27 -11.700 -2.626 1.254 1.00 0.00 C ATOM 425 CD GLU A 27 -12.638 -1.510 1.670 1.00 0.00 C ATOM 426 OE1 GLU A 27 -12.271 -0.328 1.489 1.00 0.00 O ATOM 427 OE2 GLU A 27 -13.739 -1.817 2.177 1.00 0.00 O ATOM 0 H GLU A 27 -9.834 -4.144 1.369 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.636 -2.279 -0.326 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.960 -1.179 -0.141 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.901 -2.831 -0.723 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.286 -3.478 0.911 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.131 -2.959 2.122 1.00 0.00 H new ATOM 434 N LYS A 28 -9.097 -1.226 2.736 1.00 0.00 N ATOM 435 CA LYS A 28 -8.803 -0.146 3.679 1.00 0.00 C ATOM 436 C LYS A 28 -7.463 0.526 3.377 1.00 0.00 C ATOM 437 O LYS A 28 -7.316 1.734 3.552 1.00 0.00 O ATOM 438 CB LYS A 28 -8.796 -0.671 5.119 1.00 0.00 C ATOM 439 CG LYS A 28 -9.955 -1.599 5.446 1.00 0.00 C ATOM 440 CD LYS A 28 -11.298 -0.948 5.154 1.00 0.00 C ATOM 441 CE LYS A 28 -11.940 -0.407 6.419 1.00 0.00 C ATOM 442 NZ LYS A 28 -13.366 -0.030 6.203 1.00 0.00 N ATOM 0 H LYS A 28 -9.462 -2.074 3.170 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.592 0.598 3.566 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.860 -1.200 5.297 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.819 0.177 5.804 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.862 -2.516 4.865 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.909 -1.882 6.498 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.163 -0.137 4.438 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.963 -1.676 4.690 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.879 -1.158 7.207 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.383 0.464 6.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.767 0.334 7.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.423 0.705 5.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.904 -0.866 5.898 1.00 0.00 H new ATOM 456 N TYR A 29 -6.485 -0.263 2.941 1.00 0.00 N ATOM 457 CA TYR A 29 -5.155 0.274 2.641 1.00 0.00 C ATOM 458 C TYR A 29 -5.207 1.393 1.600 1.00 0.00 C ATOM 459 O TYR A 29 -4.707 2.489 1.848 1.00 0.00 O ATOM 460 CB TYR A 29 -4.192 -0.830 2.185 1.00 0.00 C ATOM 461 CG TYR A 29 -4.043 -1.940 3.201 1.00 0.00 C ATOM 462 CD1 TYR A 29 -3.623 -1.664 4.497 1.00 0.00 C ATOM 463 CD2 TYR A 29 -4.321 -3.260 2.870 1.00 0.00 C ATOM 464 CE1 TYR A 29 -3.481 -2.664 5.428 1.00 0.00 C ATOM 465 CE2 TYR A 29 -4.183 -4.269 3.801 1.00 0.00 C ATOM 466 CZ TYR A 29 -3.764 -3.967 5.078 1.00 0.00 C ATOM 467 OH TYR A 29 -3.632 -4.974 6.011 1.00 0.00 O ATOM 0 H TYR A 29 -6.583 -1.267 2.788 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.777 0.700 3.571 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.549 -1.251 1.245 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.214 -0.392 1.987 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.404 -0.644 4.777 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.650 -3.500 1.870 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.149 -2.431 6.429 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.403 -5.291 3.530 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.872 -5.832 5.602 1.00 0.00 H new ATOM 477 N PHE A 30 -5.806 1.130 0.438 1.00 0.00 N ATOM 478 CA PHE A 30 -5.886 2.158 -0.598 1.00 0.00 C ATOM 479 C PHE A 30 -6.686 3.359 -0.106 1.00 0.00 C ATOM 480 O PHE A 30 -6.509 4.475 -0.596 1.00 0.00 O ATOM 481 CB PHE A 30 -6.473 1.613 -1.912 1.00 0.00 C ATOM 482 CG PHE A 30 -7.937 1.253 -1.868 1.00 0.00 C ATOM 483 CD1 PHE A 30 -8.906 2.206 -1.576 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.344 -0.043 -2.136 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.245 1.866 -1.548 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.682 -0.386 -2.110 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.633 0.569 -1.815 1.00 0.00 C ATOM 0 H PHE A 30 -6.233 0.236 0.194 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.867 2.481 -0.811 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.323 2.358 -2.693 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.907 0.728 -2.203 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.609 3.223 -1.369 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.605 -0.796 -2.369 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.988 2.615 -1.317 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -9.983 -1.401 -2.321 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.679 0.302 -1.793 1.00 0.00 H new ATOM 497 N LYS A 31 -7.560 3.130 0.872 1.00 0.00 N ATOM 498 CA LYS A 31 -8.374 4.205 1.428 1.00 0.00 C ATOM 499 C LYS A 31 -7.603 4.950 2.512 1.00 0.00 C ATOM 500 O LYS A 31 -7.777 6.153 2.702 1.00 0.00 O ATOM 501 CB LYS A 31 -9.675 3.649 2.009 1.00 0.00 C ATOM 502 CG LYS A 31 -10.914 4.045 1.222 1.00 0.00 C ATOM 503 CD LYS A 31 -12.100 4.294 2.141 1.00 0.00 C ATOM 504 CE LYS A 31 -13.305 4.812 1.370 1.00 0.00 C ATOM 505 NZ LYS A 31 -13.585 6.243 1.674 1.00 0.00 N ATOM 0 H LYS A 31 -7.721 2.215 1.293 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.616 4.899 0.623 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.611 2.562 2.045 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.782 3.997 3.037 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.706 4.944 0.642 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -11.162 3.257 0.511 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -12.365 3.369 2.653 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.821 5.015 2.909 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -13.129 4.696 0.301 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -14.180 4.210 1.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.413 6.558 1.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -13.778 6.351 2.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.760 6.821 1.415 1.00 0.00 H new ATOM 519 N LEU A 32 -6.754 4.216 3.221 1.00 0.00 N ATOM 520 CA LEU A 32 -5.953 4.787 4.293 1.00 0.00 C ATOM 521 C LEU A 32 -4.751 5.543 3.738 1.00 0.00 C ATOM 522 O LEU A 32 -4.275 6.502 4.345 1.00 0.00 O ATOM 523 CB LEU A 32 -5.487 3.677 5.238 1.00 0.00 C ATOM 524 CG LEU A 32 -6.036 3.769 6.664 1.00 0.00 C ATOM 525 CD1 LEU A 32 -6.305 2.380 7.223 1.00 0.00 C ATOM 526 CD2 LEU A 32 -5.067 4.527 7.559 1.00 0.00 C ATOM 0 H LEU A 32 -6.603 3.219 3.070 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.571 5.496 4.844 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.776 2.715 4.815 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.398 3.691 5.282 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.979 4.316 6.636 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.695 2.465 8.237 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.036 1.870 6.595 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.377 1.808 7.238 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.473 4.583 8.569 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.109 4.007 7.581 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.924 5.535 7.169 1.00 0.00 H new ATOM 538 N ILE A 33 -4.257 5.103 2.585 1.00 0.00 N ATOM 539 CA ILE A 33 -3.104 5.742 1.962 1.00 0.00 C ATOM 540 C ILE A 33 -3.511 6.970 1.149 1.00 0.00 C ATOM 541 O ILE A 33 -2.872 8.017 1.238 1.00 0.00 O ATOM 542 CB ILE A 33 -2.321 4.762 1.066 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.249 4.065 0.069 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.590 3.738 1.921 1.00 0.00 C ATOM 545 CD1 ILE A 33 -2.951 4.415 -1.370 1.00 0.00 C ATOM 0 H ILE A 33 -4.635 4.311 2.066 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.453 6.062 2.775 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.587 5.333 0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.165 2.986 0.198 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.281 4.334 0.295 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.041 3.052 1.277 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.893 4.249 2.585 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.312 3.178 2.515 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.645 3.887 -2.024 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.063 5.490 -1.514 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.930 4.121 -1.612 1.00 0.00 H new ATOM 557 N ALA A 34 -4.580 6.846 0.368 1.00 0.00 N ATOM 558 CA ALA A 34 -5.063 7.959 -0.440 1.00 0.00 C ATOM 559 C ALA A 34 -5.394 9.164 0.435 1.00 0.00 C ATOM 560 O ALA A 34 -5.393 10.303 -0.032 1.00 0.00 O ATOM 561 CB ALA A 34 -6.283 7.537 -1.244 1.00 0.00 C ATOM 0 H ALA A 34 -5.126 5.989 0.278 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.271 8.248 -1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.633 8.378 -1.843 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.017 6.709 -1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.075 7.221 -0.565 1.00 0.00 H new ATOM 567 N ASN A 35 -5.672 8.902 1.709 1.00 0.00 N ATOM 568 CA ASN A 35 -6.002 9.960 2.655 1.00 0.00 C ATOM 569 C ASN A 35 -4.733 10.625 3.193 1.00 0.00 C ATOM 570 O ASN A 35 -4.763 11.771 3.623 1.00 0.00 O ATOM 571 CB ASN A 35 -6.841 9.390 3.806 1.00 0.00 C ATOM 572 CG ASN A 35 -7.053 10.382 4.924 1.00 0.00 C ATOM 573 OD1 ASN A 35 -6.995 11.597 4.716 1.00 0.00 O ATOM 574 ND2 ASN A 35 -7.301 9.879 6.129 1.00 0.00 N ATOM 0 H ASN A 35 -5.675 7.964 2.109 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.585 10.720 2.136 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.810 9.072 3.420 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.349 8.502 4.203 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.451 10.504 6.921 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -7.341 8.868 6.261 1.00 0.00 H new ATOM 581 N ALA A 36 -3.619 9.896 3.156 1.00 0.00 N ATOM 582 CA ALA A 36 -2.345 10.424 3.636 1.00 0.00 C ATOM 583 C ALA A 36 -1.910 11.632 2.813 1.00 0.00 C ATOM 584 O ALA A 36 -1.905 11.588 1.584 1.00 0.00 O ATOM 585 CB ALA A 36 -1.273 9.346 3.592 1.00 0.00 C ATOM 0 H ALA A 36 -3.573 8.941 2.800 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.480 10.744 4.669 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.330 9.756 3.953 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.571 8.510 4.225 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.149 8.998 2.566 1.00 0.00 H new ATOM 591 N LYS A 37 -1.543 12.705 3.495 1.00 0.00 N ATOM 592 CA LYS A 37 -1.104 13.927 2.829 1.00 0.00 C ATOM 593 C LYS A 37 0.333 13.789 2.319 1.00 0.00 C ATOM 594 O LYS A 37 0.835 14.672 1.623 1.00 0.00 O ATOM 595 CB LYS A 37 -1.213 15.118 3.770 1.00 0.00 C ATOM 596 CG LYS A 37 -0.586 14.878 5.135 1.00 0.00 C ATOM 597 CD LYS A 37 -0.408 16.175 5.905 1.00 0.00 C ATOM 598 CE LYS A 37 0.749 16.994 5.358 1.00 0.00 C ATOM 599 NZ LYS A 37 1.463 17.736 6.436 1.00 0.00 N ATOM 0 H LYS A 37 -1.540 12.757 4.514 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.758 14.094 1.973 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.734 15.981 3.307 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.265 15.370 3.902 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.214 14.197 5.709 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.382 14.392 5.011 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.326 16.760 5.852 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.232 15.953 6.958 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.450 16.335 4.845 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.375 17.701 4.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.245 18.282 6.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.801 18.384 6.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.842 17.061 7.130 1.00 0.00 H new ATOM 613 N THR A 38 0.990 12.691 2.677 1.00 0.00 N ATOM 614 CA THR A 38 2.366 12.453 2.254 1.00 0.00 C ATOM 615 C THR A 38 2.460 11.202 1.387 1.00 0.00 C ATOM 616 O THR A 38 1.801 10.198 1.653 1.00 0.00 O ATOM 617 CB THR A 38 3.281 12.315 3.471 1.00 0.00 C ATOM 618 OG1 THR A 38 2.712 11.438 4.428 1.00 0.00 O ATOM 619 CG2 THR A 38 3.560 13.628 4.159 1.00 0.00 C ATOM 0 H THR A 38 0.593 11.953 3.258 1.00 0.00 H new ATOM 0 HA THR A 38 2.690 13.309 1.662 1.00 0.00 H new ATOM 0 HB THR A 38 4.221 11.921 3.084 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.312 11.361 5.199 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.215 13.459 5.014 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.045 14.309 3.460 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.622 14.066 4.501 1.00 0.00 H new ATOM 627 N VAL A 39 3.284 11.273 0.347 1.00 0.00 N ATOM 628 CA VAL A 39 3.468 10.149 -0.564 1.00 0.00 C ATOM 629 C VAL A 39 4.186 8.991 0.124 1.00 0.00 C ATOM 630 O VAL A 39 3.811 7.829 -0.045 1.00 0.00 O ATOM 631 CB VAL A 39 4.267 10.567 -1.814 1.00 0.00 C ATOM 632 CG1 VAL A 39 3.517 11.640 -2.592 1.00 0.00 C ATOM 633 CG2 VAL A 39 5.655 11.053 -1.425 1.00 0.00 C ATOM 0 H VAL A 39 3.836 12.098 0.114 1.00 0.00 H new ATOM 0 HA VAL A 39 2.474 9.823 -0.869 1.00 0.00 H new ATOM 0 HB VAL A 39 4.381 9.695 -2.458 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.096 11.923 -3.471 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.548 11.252 -2.905 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.370 12.514 -1.957 1.00 0.00 H new ATOM 0 HG21 VAL A 39 6.203 11.343 -2.321 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.567 11.912 -0.759 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.191 10.253 -0.915 1.00 0.00 H new ATOM 643 N GLU A 40 5.217 9.313 0.898 1.00 0.00 N ATOM 644 CA GLU A 40 5.988 8.298 1.612 1.00 0.00 C ATOM 645 C GLU A 40 5.079 7.417 2.466 1.00 0.00 C ATOM 646 O GLU A 40 5.418 6.274 2.772 1.00 0.00 O ATOM 647 CB GLU A 40 7.049 8.960 2.493 1.00 0.00 C ATOM 648 CG GLU A 40 8.096 9.734 1.708 1.00 0.00 C ATOM 649 CD GLU A 40 9.397 8.969 1.562 1.00 0.00 C ATOM 650 OE1 GLU A 40 9.388 7.900 0.916 1.00 0.00 O ATOM 651 OE2 GLU A 40 10.425 9.438 2.094 1.00 0.00 O ATOM 0 H GLU A 40 5.539 10.269 1.048 1.00 0.00 H new ATOM 0 HA GLU A 40 6.480 7.667 0.871 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.558 9.637 3.192 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.546 8.193 3.087 1.00 0.00 H new ATOM 0 HG2 GLU A 40 7.703 9.968 0.719 1.00 0.00 H new ATOM 0 HG3 GLU A 40 8.291 10.683 2.207 1.00 0.00 H new ATOM 658 N GLY A 41 3.924 7.955 2.845 1.00 0.00 N ATOM 659 CA GLY A 41 2.983 7.204 3.654 1.00 0.00 C ATOM 660 C GLY A 41 2.226 6.178 2.840 1.00 0.00 C ATOM 661 O GLY A 41 1.999 5.053 3.289 1.00 0.00 O ATOM 0 H GLY A 41 3.623 8.900 2.605 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.518 6.703 4.461 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.276 7.891 4.119 1.00 0.00 H new ATOM 665 N VAL A 42 1.835 6.574 1.636 1.00 0.00 N ATOM 666 CA VAL A 42 1.097 5.698 0.742 1.00 0.00 C ATOM 667 C VAL A 42 1.985 4.581 0.204 1.00 0.00 C ATOM 668 O VAL A 42 1.585 3.417 0.176 1.00 0.00 O ATOM 669 CB VAL A 42 0.514 6.489 -0.445 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.140 5.553 -1.450 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.475 7.536 0.045 1.00 0.00 C ATOM 0 H VAL A 42 2.019 7.503 1.256 1.00 0.00 H new ATOM 0 HA VAL A 42 0.284 5.260 1.322 1.00 0.00 H new ATOM 0 HB VAL A 42 1.333 7.003 -0.949 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.544 6.134 -2.279 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.602 4.849 -1.828 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.947 5.004 -0.964 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.876 8.085 -0.807 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.290 7.046 0.577 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.032 8.229 0.717 1.00 0.00 H new ATOM 681 N TRP A 43 3.186 4.941 -0.232 1.00 0.00 N ATOM 682 CA TRP A 43 4.119 3.963 -0.778 1.00 0.00 C ATOM 683 C TRP A 43 4.535 2.956 0.290 1.00 0.00 C ATOM 684 O TRP A 43 4.717 1.772 0.002 1.00 0.00 O ATOM 685 CB TRP A 43 5.355 4.666 -1.356 1.00 0.00 C ATOM 686 CG TRP A 43 5.107 5.312 -2.691 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.606 6.563 -2.921 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.341 4.734 -3.983 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.536 6.806 -4.269 1.00 0.00 N ATOM 690 CE2 TRP A 43 4.978 5.699 -4.943 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.828 3.500 -4.424 1.00 0.00 C ATOM 692 CZ2 TRP A 43 5.088 5.469 -6.311 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.931 3.272 -5.784 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.563 4.254 -6.712 1.00 0.00 C ATOM 0 H TRP A 43 3.536 5.899 -0.218 1.00 0.00 H new ATOM 0 HA TRP A 43 3.616 3.424 -1.581 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.694 5.425 -0.651 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.162 3.941 -1.456 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.308 7.260 -2.152 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.208 7.671 -4.699 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.119 2.739 -3.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.808 6.225 -7.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.301 2.321 -6.136 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.657 4.045 -7.767 1.00 0.00 H new ATOM 705 N THR A 44 4.677 3.429 1.525 1.00 0.00 N ATOM 706 CA THR A 44 5.064 2.561 2.632 1.00 0.00 C ATOM 707 C THR A 44 4.006 1.487 2.854 1.00 0.00 C ATOM 708 O THR A 44 4.300 0.287 2.817 1.00 0.00 O ATOM 709 CB THR A 44 5.255 3.380 3.910 1.00 0.00 C ATOM 710 OG1 THR A 44 4.295 4.418 3.989 1.00 0.00 O ATOM 711 CG2 THR A 44 6.626 4.014 4.013 1.00 0.00 C ATOM 0 H THR A 44 4.530 4.405 1.783 1.00 0.00 H new ATOM 0 HA THR A 44 6.009 2.079 2.380 1.00 0.00 H new ATOM 0 HB THR A 44 5.137 2.670 4.729 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.674 5.243 3.619 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.696 4.580 4.942 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.389 3.235 4.004 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.782 4.684 3.167 1.00 0.00 H new ATOM 719 N LEU A 45 2.769 1.923 3.071 1.00 0.00 N ATOM 720 CA LEU A 45 1.663 1.000 3.283 1.00 0.00 C ATOM 721 C LEU A 45 1.532 0.057 2.093 1.00 0.00 C ATOM 722 O LEU A 45 1.199 -1.117 2.249 1.00 0.00 O ATOM 723 CB LEU A 45 0.357 1.772 3.490 1.00 0.00 C ATOM 724 CG LEU A 45 0.029 2.116 4.944 1.00 0.00 C ATOM 725 CD1 LEU A 45 0.071 0.869 5.813 1.00 0.00 C ATOM 726 CD2 LEU A 45 0.984 3.175 5.474 1.00 0.00 C ATOM 0 H LEU A 45 2.509 2.909 3.104 1.00 0.00 H new ATOM 0 HA LEU A 45 1.866 0.412 4.178 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.405 2.697 2.916 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.463 1.184 3.078 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.982 2.522 4.980 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.165 1.135 6.843 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.659 0.147 5.448 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.068 0.430 5.771 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.733 3.405 6.510 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.007 2.801 5.423 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.897 4.078 4.870 1.00 0.00 H new ATOM 737 N LYS A 46 1.815 0.583 0.905 1.00 0.00 N ATOM 738 CA LYS A 46 1.747 -0.205 -0.318 1.00 0.00 C ATOM 739 C LYS A 46 2.727 -1.370 -0.246 1.00 0.00 C ATOM 740 O LYS A 46 2.385 -2.508 -0.575 1.00 0.00 O ATOM 741 CB LYS A 46 2.061 0.671 -1.531 1.00 0.00 C ATOM 742 CG LYS A 46 2.043 -0.084 -2.850 1.00 0.00 C ATOM 743 CD LYS A 46 3.445 -0.491 -3.279 1.00 0.00 C ATOM 744 CE LYS A 46 3.687 -0.191 -4.748 1.00 0.00 C ATOM 745 NZ LYS A 46 4.757 -1.053 -5.323 1.00 0.00 N ATOM 0 H LYS A 46 2.094 1.554 0.765 1.00 0.00 H new ATOM 0 HA LYS A 46 0.736 -0.600 -0.424 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.337 1.484 -1.578 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.042 1.125 -1.396 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.419 -0.972 -2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.592 0.540 -3.622 1.00 0.00 H new ATOM 0 HD2 LYS A 46 4.180 0.038 -2.673 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.588 -1.556 -3.096 1.00 0.00 H new ATOM 0 HE2 LYS A 46 2.762 -0.340 -5.306 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.964 0.857 -4.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 4.915 -0.794 -6.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.637 -0.918 -4.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 4.467 -2.050 -5.267 1.00 0.00 H new ATOM 759 N ASP A 47 3.946 -1.080 0.202 1.00 0.00 N ATOM 760 CA ASP A 47 4.972 -2.105 0.336 1.00 0.00 C ATOM 761 C ASP A 47 4.461 -3.243 1.210 1.00 0.00 C ATOM 762 O ASP A 47 4.758 -4.412 0.964 1.00 0.00 O ATOM 763 CB ASP A 47 6.249 -1.511 0.936 1.00 0.00 C ATOM 764 CG ASP A 47 7.410 -1.528 -0.040 1.00 0.00 C ATOM 765 OD1 ASP A 47 7.356 -0.780 -1.038 1.00 0.00 O ATOM 766 OD2 ASP A 47 8.372 -2.289 0.195 1.00 0.00 O ATOM 0 H ASP A 47 4.245 -0.145 0.477 1.00 0.00 H new ATOM 0 HA ASP A 47 5.205 -2.496 -0.654 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.057 -0.485 1.249 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.522 -2.071 1.830 1.00 0.00 H new ATOM 771 N GLU A 48 3.675 -2.890 2.222 1.00 0.00 N ATOM 772 CA GLU A 48 3.104 -3.882 3.125 1.00 0.00 C ATOM 773 C GLU A 48 2.148 -4.796 2.364 1.00 0.00 C ATOM 774 O GLU A 48 2.071 -5.995 2.630 1.00 0.00 O ATOM 775 CB GLU A 48 2.370 -3.193 4.278 1.00 0.00 C ATOM 776 CG GLU A 48 2.746 -3.736 5.648 1.00 0.00 C ATOM 777 CD GLU A 48 1.534 -4.053 6.502 1.00 0.00 C ATOM 778 OE1 GLU A 48 0.805 -3.108 6.872 1.00 0.00 O ATOM 779 OE2 GLU A 48 1.313 -5.245 6.801 1.00 0.00 O ATOM 0 H GLU A 48 3.419 -1.926 2.437 1.00 0.00 H new ATOM 0 HA GLU A 48 3.913 -4.484 3.538 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.585 -2.125 4.248 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.296 -3.306 4.133 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.345 -4.638 5.525 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.370 -3.007 6.165 1.00 0.00 H new ATOM 786 N ILE A 49 1.433 -4.213 1.408 1.00 0.00 N ATOM 787 CA ILE A 49 0.480 -4.955 0.584 1.00 0.00 C ATOM 788 C ILE A 49 1.188 -6.013 -0.254 1.00 0.00 C ATOM 789 O ILE A 49 0.601 -7.035 -0.605 1.00 0.00 O ATOM 790 CB ILE A 49 -0.288 -4.011 -0.365 1.00 0.00 C ATOM 791 CG1 ILE A 49 -0.709 -2.734 0.364 1.00 0.00 C ATOM 792 CG2 ILE A 49 -1.501 -4.718 -0.945 1.00 0.00 C ATOM 793 CD1 ILE A 49 -1.490 -2.990 1.636 1.00 0.00 C ATOM 0 H ILE A 49 1.495 -3.220 1.182 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.221 -5.437 1.265 1.00 0.00 H new ATOM 0 HB ILE A 49 0.376 -3.732 -1.183 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.181 -2.153 0.605 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.314 -2.125 -0.308 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.033 -4.040 -1.612 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.178 -5.597 -1.503 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.164 -5.025 -0.136 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.754 -2.039 2.098 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.399 -3.544 1.400 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.880 -3.572 2.327 1.00 0.00 H new