USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 370 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= -0.0151 K(o=-0.015,f=-1.2) USER MOD Single : A 13 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.454) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 146:sc= 0.00301 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.172 X(o=-0.17,f=-0.22) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0129 USER MOD Single : A 44 THR OG1 : rot 74:sc= 1.06 USER MOD Single : A 46 LYS NZ :NH3+ -128:sc= -0.342 (180deg=-0.583) USER MOD Single : A 51 THR OG1 : rot 81:sc= 0.838 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.490 4.631 0.844 1.00 0.00 N ATOM 146 CA LEU A 9 3.947 3.306 0.452 1.00 0.00 C ATOM 147 C LEU A 9 4.684 2.620 1.596 1.00 0.00 C ATOM 148 O LEU A 9 4.591 1.405 1.769 1.00 0.00 O ATOM 149 CB LEU A 9 4.853 3.402 -0.776 1.00 0.00 C ATOM 150 CG LEU A 9 6.241 3.983 -0.520 1.00 0.00 C ATOM 151 CD1 LEU A 9 7.248 2.866 -0.308 1.00 0.00 C ATOM 152 CD2 LEU A 9 6.660 4.870 -1.681 1.00 0.00 C ATOM 0 HA LEU A 9 3.072 2.706 0.203 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.968 2.405 -1.201 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.354 4.014 -1.528 1.00 0.00 H new ATOM 0 HG LEU A 9 6.208 4.591 0.384 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.234 3.294 -0.126 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.950 2.265 0.551 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.284 2.236 -1.196 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.652 5.279 -1.487 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.683 4.282 -2.598 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.946 5.686 -1.791 1.00 0.00 H new ATOM 164 N LYS A 10 5.414 3.410 2.380 1.00 0.00 N ATOM 165 CA LYS A 10 6.164 2.883 3.514 1.00 0.00 C ATOM 166 C LYS A 10 5.256 2.049 4.410 1.00 0.00 C ATOM 167 O LYS A 10 5.672 1.034 4.969 1.00 0.00 O ATOM 168 CB LYS A 10 6.787 4.026 4.319 1.00 0.00 C ATOM 169 CG LYS A 10 8.178 3.713 4.844 1.00 0.00 C ATOM 170 CD LYS A 10 8.872 4.963 5.361 1.00 0.00 C ATOM 171 CE LYS A 10 8.781 5.064 6.873 1.00 0.00 C ATOM 172 NZ LYS A 10 8.790 6.478 7.338 1.00 0.00 N ATOM 0 H LYS A 10 5.501 4.418 2.249 1.00 0.00 H new ATOM 0 HA LYS A 10 6.962 2.246 3.132 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.836 4.916 3.692 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.136 4.264 5.160 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.109 2.976 5.644 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.776 3.266 4.050 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.919 4.951 5.058 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.420 5.845 4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.869 4.576 7.215 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.617 4.529 7.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.726 6.503 8.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.672 6.938 7.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.978 6.983 6.929 1.00 0.00 H new ATOM 186 N GLN A 11 4.008 2.483 4.529 1.00 0.00 N ATOM 187 CA GLN A 11 3.030 1.779 5.342 1.00 0.00 C ATOM 188 C GLN A 11 2.284 0.750 4.505 1.00 0.00 C ATOM 189 O GLN A 11 1.896 -0.308 5.000 1.00 0.00 O ATOM 190 CB GLN A 11 2.047 2.770 5.967 1.00 0.00 C ATOM 191 CG GLN A 11 2.240 2.958 7.463 1.00 0.00 C ATOM 192 CD GLN A 11 1.650 4.259 7.969 1.00 0.00 C ATOM 193 OE1 GLN A 11 0.969 4.972 7.233 1.00 0.00 O ATOM 194 NE2 GLN A 11 1.912 4.575 9.231 1.00 0.00 N ATOM 0 H GLN A 11 3.650 3.321 4.071 1.00 0.00 H new ATOM 0 HA GLN A 11 3.556 1.258 6.142 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.153 3.735 5.471 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.030 2.426 5.781 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.779 2.124 7.992 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.305 2.932 7.694 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.482 3.953 9.805 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.544 5.440 9.627 1.00 0.00 H new ATOM 203 N ALA A 12 2.095 1.063 3.227 1.00 0.00 N ATOM 204 CA ALA A 12 1.407 0.159 2.321 1.00 0.00 C ATOM 205 C ALA A 12 2.158 -1.161 2.218 1.00 0.00 C ATOM 206 O ALA A 12 1.549 -2.226 2.147 1.00 0.00 O ATOM 207 CB ALA A 12 1.249 0.794 0.947 1.00 0.00 C ATOM 0 H ALA A 12 2.409 1.934 2.799 1.00 0.00 H new ATOM 0 HA ALA A 12 0.413 -0.039 2.721 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.732 0.101 0.283 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.670 1.713 1.035 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.233 1.023 0.537 1.00 0.00 H new ATOM 213 N LYS A 13 3.485 -1.083 2.223 1.00 0.00 N ATOM 214 CA LYS A 13 4.310 -2.282 2.141 1.00 0.00 C ATOM 215 C LYS A 13 4.518 -2.880 3.527 1.00 0.00 C ATOM 216 O LYS A 13 4.523 -4.098 3.690 1.00 0.00 O ATOM 217 CB LYS A 13 5.649 -1.993 1.435 1.00 0.00 C ATOM 218 CG LYS A 13 6.809 -1.603 2.343 1.00 0.00 C ATOM 219 CD LYS A 13 7.075 -0.112 2.270 1.00 0.00 C ATOM 220 CE LYS A 13 8.536 0.209 2.540 1.00 0.00 C ATOM 221 NZ LYS A 13 9.373 0.053 1.318 1.00 0.00 N ATOM 0 H LYS A 13 4.008 -0.209 2.282 1.00 0.00 H new ATOM 0 HA LYS A 13 3.785 -3.020 1.534 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.938 -2.879 0.869 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.492 -1.191 0.714 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.583 -1.886 3.371 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.705 -2.151 2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.796 0.260 1.284 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.448 0.406 2.995 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.621 1.231 2.910 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.913 -0.447 3.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.368 -0.073 1.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.054 -0.779 0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.283 0.902 0.725 1.00 0.00 H new ATOM 235 N GLU A 14 4.672 -2.016 4.530 1.00 0.00 N ATOM 236 CA GLU A 14 4.860 -2.478 5.902 1.00 0.00 C ATOM 237 C GLU A 14 3.680 -3.348 6.311 1.00 0.00 C ATOM 238 O GLU A 14 3.850 -4.480 6.777 1.00 0.00 O ATOM 239 CB GLU A 14 4.997 -1.290 6.855 1.00 0.00 C ATOM 240 CG GLU A 14 6.415 -0.751 6.958 1.00 0.00 C ATOM 241 CD GLU A 14 7.174 -1.328 8.136 1.00 0.00 C ATOM 242 OE1 GLU A 14 6.521 -1.802 9.090 1.00 0.00 O ATOM 243 OE2 GLU A 14 8.422 -1.306 8.107 1.00 0.00 O ATOM 0 H GLU A 14 4.670 -1.002 4.419 1.00 0.00 H new ATOM 0 HA GLU A 14 5.777 -3.065 5.956 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.337 -0.490 6.521 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.659 -1.590 7.847 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.953 -0.977 6.038 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.381 0.335 7.049 1.00 0.00 H new ATOM 250 N GLU A 15 2.477 -2.827 6.090 1.00 0.00 N ATOM 251 CA GLU A 15 1.266 -3.569 6.393 1.00 0.00 C ATOM 252 C GLU A 15 1.189 -4.783 5.486 1.00 0.00 C ATOM 253 O GLU A 15 0.679 -5.836 5.871 1.00 0.00 O ATOM 254 CB GLU A 15 0.031 -2.691 6.189 1.00 0.00 C ATOM 255 CG GLU A 15 -1.258 -3.344 6.656 1.00 0.00 C ATOM 256 CD GLU A 15 -2.493 -2.639 6.130 1.00 0.00 C ATOM 257 OE1 GLU A 15 -2.541 -1.394 6.201 1.00 0.00 O ATOM 258 OE2 GLU A 15 -3.413 -3.333 5.646 1.00 0.00 O ATOM 0 H GLU A 15 2.319 -1.897 5.703 1.00 0.00 H new ATOM 0 HA GLU A 15 1.293 -3.885 7.436 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.169 -1.752 6.726 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.059 -2.443 5.131 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.272 -4.384 6.331 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.284 -3.350 7.746 1.00 0.00 H new ATOM 265 N ALA A 16 1.715 -4.622 4.275 1.00 0.00 N ATOM 266 CA ALA A 16 1.727 -5.695 3.302 1.00 0.00 C ATOM 267 C ALA A 16 2.640 -6.820 3.764 1.00 0.00 C ATOM 268 O ALA A 16 2.334 -7.997 3.581 1.00 0.00 O ATOM 269 CB ALA A 16 2.160 -5.175 1.943 1.00 0.00 C ATOM 0 H ALA A 16 2.138 -3.753 3.949 1.00 0.00 H new ATOM 0 HA ALA A 16 0.716 -6.091 3.209 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.163 -5.994 1.224 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.466 -4.403 1.611 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.162 -4.753 2.017 1.00 0.00 H new ATOM 275 N ILE A 17 3.759 -6.453 4.390 1.00 0.00 N ATOM 276 CA ILE A 17 4.693 -7.447 4.900 1.00 0.00 C ATOM 277 C ILE A 17 3.960 -8.360 5.872 1.00 0.00 C ATOM 278 O ILE A 17 4.036 -9.584 5.772 1.00 0.00 O ATOM 279 CB ILE A 17 5.902 -6.794 5.611 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.785 -6.055 4.601 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.720 -7.842 6.357 1.00 0.00 C ATOM 282 CD1 ILE A 17 7.202 -6.906 3.421 1.00 0.00 C ATOM 0 H ILE A 17 4.035 -5.485 4.553 1.00 0.00 H new ATOM 0 HA ILE A 17 5.079 -8.017 4.055 1.00 0.00 H new ATOM 0 HB ILE A 17 5.521 -6.073 6.335 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.249 -5.180 4.235 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.678 -5.692 5.110 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.565 -7.361 6.850 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.093 -8.328 7.104 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.087 -8.587 5.651 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.825 -6.316 2.749 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.767 -7.768 3.776 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.315 -7.248 2.887 1.00 0.00 H new ATOM 294 N LYS A 18 3.222 -7.748 6.794 1.00 0.00 N ATOM 295 CA LYS A 18 2.445 -8.503 7.766 1.00 0.00 C ATOM 296 C LYS A 18 1.372 -9.318 7.050 1.00 0.00 C ATOM 297 O LYS A 18 1.024 -10.419 7.473 1.00 0.00 O ATOM 298 CB LYS A 18 1.800 -7.560 8.782 1.00 0.00 C ATOM 299 CG LYS A 18 2.805 -6.830 9.658 1.00 0.00 C ATOM 300 CD LYS A 18 2.141 -5.728 10.469 1.00 0.00 C ATOM 301 CE LYS A 18 2.640 -5.716 11.906 1.00 0.00 C ATOM 302 NZ LYS A 18 2.644 -4.343 12.481 1.00 0.00 N ATOM 0 H LYS A 18 3.147 -6.735 6.887 1.00 0.00 H new ATOM 0 HA LYS A 18 3.112 -9.181 8.299 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.194 -6.827 8.251 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.124 -8.132 9.418 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.285 -7.540 10.332 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.589 -6.402 9.034 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.341 -4.762 10.005 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.060 -5.868 10.459 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.008 -6.363 12.515 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.648 -6.128 11.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.990 -4.378 13.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.267 -3.732 11.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.678 -3.959 12.469 1.00 0.00 H new ATOM 316 N GLU A 19 0.859 -8.763 5.952 1.00 0.00 N ATOM 317 CA GLU A 19 -0.167 -9.426 5.156 1.00 0.00 C ATOM 318 C GLU A 19 0.340 -10.763 4.630 1.00 0.00 C ATOM 319 O GLU A 19 -0.307 -11.797 4.806 1.00 0.00 O ATOM 320 CB GLU A 19 -0.578 -8.530 3.981 1.00 0.00 C ATOM 321 CG GLU A 19 -1.937 -7.866 4.149 1.00 0.00 C ATOM 322 CD GLU A 19 -1.947 -6.827 5.251 1.00 0.00 C ATOM 323 OE1 GLU A 19 -1.406 -7.111 6.341 1.00 0.00 O ATOM 324 OE2 GLU A 19 -2.497 -5.728 5.027 1.00 0.00 O ATOM 0 H GLU A 19 1.141 -7.850 5.594 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.033 -9.608 5.793 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.178 -7.756 3.847 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.588 -9.127 3.069 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.226 -7.396 3.209 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.685 -8.628 4.367 1.00 0.00 H new ATOM 331 N LEU A 20 1.499 -10.735 3.985 1.00 0.00 N ATOM 332 CA LEU A 20 2.092 -11.945 3.430 1.00 0.00 C ATOM 333 C LEU A 20 2.710 -12.799 4.533 1.00 0.00 C ATOM 334 O LEU A 20 2.716 -14.026 4.449 1.00 0.00 O ATOM 335 CB LEU A 20 3.150 -11.592 2.381 1.00 0.00 C ATOM 336 CG LEU A 20 3.284 -12.588 1.223 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.856 -11.945 -0.087 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.712 -13.107 1.121 1.00 0.00 C ATOM 0 H LEU A 20 2.047 -9.888 3.833 1.00 0.00 H new ATOM 0 HA LEU A 20 1.301 -12.520 2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.916 -10.611 1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.116 -11.506 2.878 1.00 0.00 H new ATOM 0 HG LEU A 20 2.626 -13.434 1.423 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.958 -12.667 -0.897 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.816 -11.627 -0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.487 -11.080 -0.291 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.785 -13.812 0.293 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.391 -12.272 0.947 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.984 -13.609 2.050 1.00 0.00 H new ATOM 350 N VAL A 21 3.222 -12.144 5.572 1.00 0.00 N ATOM 351 CA VAL A 21 3.827 -12.856 6.691 1.00 0.00 C ATOM 352 C VAL A 21 2.781 -13.696 7.408 1.00 0.00 C ATOM 353 O VAL A 21 3.088 -14.757 7.951 1.00 0.00 O ATOM 354 CB VAL A 21 4.496 -11.886 7.692 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.887 -12.606 8.976 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.713 -11.229 7.058 1.00 0.00 C ATOM 0 H VAL A 21 3.230 -11.128 5.661 1.00 0.00 H new ATOM 0 HA VAL A 21 4.601 -13.507 6.285 1.00 0.00 H new ATOM 0 HB VAL A 21 3.773 -11.112 7.948 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.355 -11.899 9.661 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.997 -13.028 9.442 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.589 -13.407 8.745 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.174 -10.549 7.774 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.433 -11.996 6.771 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.406 -10.671 6.174 1.00 0.00 H new ATOM 366 N ASP A 22 1.542 -13.220 7.400 1.00 0.00 N ATOM 367 CA ASP A 22 0.456 -13.936 8.043 1.00 0.00 C ATOM 368 C ASP A 22 -0.209 -14.893 7.057 1.00 0.00 C ATOM 369 O ASP A 22 -0.589 -16.005 7.422 1.00 0.00 O ATOM 370 CB ASP A 22 -0.577 -12.958 8.611 1.00 0.00 C ATOM 371 CG ASP A 22 -0.625 -12.984 10.127 1.00 0.00 C ATOM 372 OD1 ASP A 22 0.444 -12.847 10.758 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.733 -13.141 10.683 1.00 0.00 O ATOM 0 H ASP A 22 1.268 -12.344 6.956 1.00 0.00 H new ATOM 0 HA ASP A 22 0.871 -14.516 8.867 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.341 -11.948 8.275 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.562 -13.204 8.215 1.00 0.00 H new ATOM 378 N ALA A 23 -0.341 -14.455 5.807 1.00 0.00 N ATOM 379 CA ALA A 23 -0.958 -15.287 4.779 1.00 0.00 C ATOM 380 C ALA A 23 0.017 -16.340 4.253 1.00 0.00 C ATOM 381 O ALA A 23 -0.391 -17.312 3.618 1.00 0.00 O ATOM 382 CB ALA A 23 -1.464 -14.419 3.636 1.00 0.00 C ATOM 0 H ALA A 23 -0.032 -13.538 5.484 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.801 -15.810 5.231 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.922 -15.050 2.875 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.203 -13.713 4.015 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.630 -13.871 3.198 1.00 0.00 H new ATOM 388 N GLY A 24 1.307 -16.149 4.540 1.00 0.00 N ATOM 389 CA GLY A 24 2.331 -17.088 4.107 1.00 0.00 C ATOM 390 C GLY A 24 2.122 -17.614 2.694 1.00 0.00 C ATOM 391 O GLY A 24 1.469 -18.640 2.502 1.00 0.00 O ATOM 0 H GLY A 24 1.661 -15.353 5.070 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.305 -16.601 4.164 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.355 -17.930 4.799 1.00 0.00 H new ATOM 395 N ILE A 25 2.685 -16.920 1.705 1.00 0.00 N ATOM 396 CA ILE A 25 2.559 -17.341 0.309 1.00 0.00 C ATOM 397 C ILE A 25 3.365 -16.441 -0.628 1.00 0.00 C ATOM 398 O ILE A 25 3.347 -15.217 -0.504 1.00 0.00 O ATOM 399 CB ILE A 25 1.087 -17.374 -0.167 1.00 0.00 C ATOM 400 CG1 ILE A 25 0.215 -16.397 0.633 1.00 0.00 C ATOM 401 CG2 ILE A 25 0.530 -18.785 -0.059 1.00 0.00 C ATOM 402 CD1 ILE A 25 0.774 -14.993 0.703 1.00 0.00 C ATOM 0 H ILE A 25 3.230 -16.069 1.843 1.00 0.00 H new ATOM 0 HA ILE A 25 2.959 -18.354 0.269 1.00 0.00 H new ATOM 0 HB ILE A 25 1.068 -17.061 -1.211 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.778 -16.360 0.184 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.093 -16.780 1.646 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.506 -18.794 -0.397 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.120 -19.458 -0.681 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.576 -19.116 0.979 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.102 -14.362 1.285 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.754 -15.015 1.180 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.870 -14.589 -0.305 1.00 0.00 H new ATOM 414 N ALA A 26 4.068 -17.072 -1.571 1.00 0.00 N ATOM 415 CA ALA A 26 4.890 -16.367 -2.556 1.00 0.00 C ATOM 416 C ALA A 26 5.608 -15.159 -1.962 1.00 0.00 C ATOM 417 O ALA A 26 5.089 -14.044 -1.993 1.00 0.00 O ATOM 418 CB ALA A 26 4.049 -15.934 -3.747 1.00 0.00 C ATOM 0 H ALA A 26 4.083 -18.087 -1.673 1.00 0.00 H new ATOM 0 HA ALA A 26 5.653 -17.072 -2.887 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.679 -15.412 -4.467 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.609 -16.812 -4.220 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.256 -15.267 -3.409 1.00 0.00 H new ATOM 424 N GLU A 27 6.814 -15.379 -1.450 1.00 0.00 N ATOM 425 CA GLU A 27 7.601 -14.290 -0.885 1.00 0.00 C ATOM 426 C GLU A 27 7.921 -13.271 -1.973 1.00 0.00 C ATOM 427 O GLU A 27 8.064 -12.079 -1.709 1.00 0.00 O ATOM 428 CB GLU A 27 8.893 -14.826 -0.262 1.00 0.00 C ATOM 429 CG GLU A 27 9.228 -14.194 1.080 1.00 0.00 C ATOM 430 CD GLU A 27 9.291 -15.209 2.206 1.00 0.00 C ATOM 431 OE1 GLU A 27 8.474 -16.154 2.199 1.00 0.00 O ATOM 432 OE2 GLU A 27 10.158 -15.060 3.093 1.00 0.00 O ATOM 0 H GLU A 27 7.265 -16.293 -1.415 1.00 0.00 H new ATOM 0 HA GLU A 27 7.020 -13.805 -0.100 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.805 -15.905 -0.134 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.719 -14.653 -0.952 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.186 -13.680 1.006 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.479 -13.439 1.318 1.00 0.00 H new ATOM 439 N LYS A 28 8.015 -13.762 -3.206 1.00 0.00 N ATOM 440 CA LYS A 28 8.297 -12.917 -4.365 1.00 0.00 C ATOM 441 C LYS A 28 7.427 -11.660 -4.335 1.00 0.00 C ATOM 442 O LYS A 28 7.908 -10.544 -4.565 1.00 0.00 O ATOM 443 CB LYS A 28 8.061 -13.723 -5.662 1.00 0.00 C ATOM 444 CG LYS A 28 7.562 -12.910 -6.850 1.00 0.00 C ATOM 445 CD LYS A 28 8.656 -12.707 -7.884 1.00 0.00 C ATOM 446 CE LYS A 28 8.164 -11.886 -9.064 1.00 0.00 C ATOM 447 NZ LYS A 28 9.239 -11.656 -10.068 1.00 0.00 N ATOM 0 H LYS A 28 7.899 -14.750 -3.430 1.00 0.00 H new ATOM 0 HA LYS A 28 9.340 -12.601 -4.334 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.995 -14.211 -5.943 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.339 -14.513 -5.454 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.715 -13.418 -7.310 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.203 -11.941 -6.504 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.507 -12.207 -7.421 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.009 -13.676 -8.236 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.327 -12.398 -9.539 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.789 -10.927 -8.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.863 -11.092 -10.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.027 -11.144 -9.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.580 -12.570 -10.428 1.00 0.00 H new ATOM 461 N TYR A 29 6.144 -11.847 -4.046 1.00 0.00 N ATOM 462 CA TYR A 29 5.222 -10.726 -3.989 1.00 0.00 C ATOM 463 C TYR A 29 5.618 -9.779 -2.861 1.00 0.00 C ATOM 464 O TYR A 29 5.439 -8.561 -2.958 1.00 0.00 O ATOM 465 CB TYR A 29 3.788 -11.216 -3.816 1.00 0.00 C ATOM 466 CG TYR A 29 3.024 -11.280 -5.119 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.078 -12.411 -5.925 1.00 0.00 C ATOM 468 CD2 TYR A 29 2.248 -10.208 -5.546 1.00 0.00 C ATOM 469 CE1 TYR A 29 2.383 -12.471 -7.119 1.00 0.00 C ATOM 470 CE2 TYR A 29 1.549 -10.262 -6.737 1.00 0.00 C ATOM 471 CZ TYR A 29 1.621 -11.395 -7.518 1.00 0.00 C ATOM 472 OH TYR A 29 0.925 -11.452 -8.706 1.00 0.00 O ATOM 0 H TYR A 29 5.725 -12.756 -3.850 1.00 0.00 H new ATOM 0 HA TYR A 29 5.275 -10.180 -4.931 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.801 -12.206 -3.360 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.264 -10.554 -3.126 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.673 -13.257 -5.614 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.191 -9.318 -4.937 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.437 -13.356 -7.735 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.950 -9.421 -7.054 1.00 0.00 H new ATOM 0 HH TYR A 29 0.081 -10.963 -8.614 1.00 0.00 H new ATOM 482 N ILE A 30 6.188 -10.343 -1.803 1.00 0.00 N ATOM 483 CA ILE A 30 6.644 -9.546 -0.677 1.00 0.00 C ATOM 484 C ILE A 30 7.715 -8.562 -1.142 1.00 0.00 C ATOM 485 O ILE A 30 7.905 -7.502 -0.547 1.00 0.00 O ATOM 486 CB ILE A 30 7.189 -10.441 0.469 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.694 -9.927 1.821 1.00 0.00 C ATOM 488 CG2 ILE A 30 8.715 -10.516 0.452 1.00 0.00 C ATOM 489 CD1 ILE A 30 7.150 -10.768 2.992 1.00 0.00 C ATOM 0 H ILE A 30 6.344 -11.346 -1.704 1.00 0.00 H new ATOM 0 HA ILE A 30 5.792 -8.992 -0.283 1.00 0.00 H new ATOM 0 HB ILE A 30 6.810 -11.451 0.311 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.043 -8.904 1.961 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.605 -9.893 1.811 1.00 0.00 H new ATOM 0 HG21 ILE A 30 9.057 -11.151 1.269 1.00 0.00 H new ATOM 0 HG22 ILE A 30 9.048 -10.935 -0.498 1.00 0.00 H new ATOM 0 HG23 ILE A 30 9.130 -9.515 0.572 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.761 -10.344 3.918 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.779 -11.786 2.875 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.239 -10.781 3.028 1.00 0.00 H new ATOM 501 N LYS A 31 8.409 -8.927 -2.221 1.00 0.00 N ATOM 502 CA LYS A 31 9.457 -8.084 -2.779 1.00 0.00 C ATOM 503 C LYS A 31 8.863 -6.936 -3.592 1.00 0.00 C ATOM 504 O LYS A 31 9.382 -5.819 -3.556 1.00 0.00 O ATOM 505 CB LYS A 31 10.411 -8.911 -3.649 1.00 0.00 C ATOM 506 CG LYS A 31 11.490 -8.080 -4.331 1.00 0.00 C ATOM 507 CD LYS A 31 11.732 -8.546 -5.759 1.00 0.00 C ATOM 508 CE LYS A 31 12.823 -7.730 -6.433 1.00 0.00 C ATOM 509 NZ LYS A 31 13.512 -8.504 -7.503 1.00 0.00 N ATOM 0 H LYS A 31 8.261 -9.802 -2.723 1.00 0.00 H new ATOM 0 HA LYS A 31 10.021 -7.659 -1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.887 -9.671 -3.030 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.833 -9.435 -4.410 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.195 -7.031 -4.334 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.417 -8.149 -3.762 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.013 -9.599 -5.757 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.808 -8.464 -6.331 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.389 -6.826 -6.860 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.552 -7.412 -5.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.249 -7.914 -7.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.948 -9.354 -7.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.821 -8.786 -8.227 1.00 0.00 H new ATOM 523 N LEU A 32 7.774 -7.194 -4.321 1.00 0.00 N ATOM 524 CA LEU A 32 7.151 -6.132 -5.119 1.00 0.00 C ATOM 525 C LEU A 32 6.697 -5.000 -4.208 1.00 0.00 C ATOM 526 O LEU A 32 6.709 -3.831 -4.596 1.00 0.00 O ATOM 527 CB LEU A 32 5.961 -6.625 -5.960 1.00 0.00 C ATOM 528 CG LEU A 32 5.719 -8.129 -5.967 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.412 -8.456 -6.675 1.00 0.00 C ATOM 530 CD2 LEU A 32 6.881 -8.860 -6.624 1.00 0.00 C ATOM 0 H LEU A 32 7.315 -8.103 -4.377 1.00 0.00 H new ATOM 0 HA LEU A 32 7.910 -5.779 -5.817 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.058 -6.135 -5.596 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.110 -6.297 -6.989 1.00 0.00 H new ATOM 0 HG LEU A 32 5.645 -8.467 -4.933 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.256 -9.535 -6.670 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.586 -7.967 -6.158 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.457 -8.100 -7.704 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.686 -9.932 -6.618 1.00 0.00 H new ATOM 0 HD22 LEU A 32 6.991 -8.517 -7.653 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.799 -8.655 -6.073 1.00 0.00 H new ATOM 542 N ILE A 33 6.306 -5.354 -2.987 1.00 0.00 N ATOM 543 CA ILE A 33 5.858 -4.366 -2.011 1.00 0.00 C ATOM 544 C ILE A 33 7.019 -3.885 -1.149 1.00 0.00 C ATOM 545 O ILE A 33 7.181 -2.687 -0.919 1.00 0.00 O ATOM 546 CB ILE A 33 4.756 -4.913 -1.087 1.00 0.00 C ATOM 547 CG1 ILE A 33 5.056 -6.356 -0.690 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.393 -4.807 -1.756 1.00 0.00 C ATOM 549 CD1 ILE A 33 4.092 -6.908 0.323 1.00 0.00 C ATOM 0 H ILE A 33 6.290 -6.317 -2.650 1.00 0.00 H new ATOM 0 HA ILE A 33 5.450 -3.536 -2.587 1.00 0.00 H new ATOM 0 HB ILE A 33 4.736 -4.308 -0.180 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.033 -6.983 -1.582 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.067 -6.412 -0.287 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.628 -5.199 -1.086 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.178 -3.762 -1.981 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.396 -5.384 -2.681 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.363 -7.937 0.560 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.131 -6.304 1.230 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.082 -6.884 -0.085 1.00 0.00 H new ATOM 561 N ALA A 34 7.822 -4.831 -0.673 1.00 0.00 N ATOM 562 CA ALA A 34 8.965 -4.506 0.167 1.00 0.00 C ATOM 563 C ALA A 34 9.946 -3.602 -0.571 1.00 0.00 C ATOM 564 O ALA A 34 10.657 -2.807 0.044 1.00 0.00 O ATOM 565 CB ALA A 34 9.662 -5.778 0.627 1.00 0.00 C ATOM 0 H ALA A 34 7.701 -5.827 -0.855 1.00 0.00 H new ATOM 0 HA ALA A 34 8.601 -3.968 1.042 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.515 -5.519 1.254 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.964 -6.389 1.198 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.008 -6.338 -0.242 1.00 0.00 H new ATOM 571 N ASN A 35 9.981 -3.736 -1.893 1.00 0.00 N ATOM 572 CA ASN A 35 10.876 -2.934 -2.719 1.00 0.00 C ATOM 573 C ASN A 35 10.237 -1.593 -3.089 1.00 0.00 C ATOM 574 O ASN A 35 10.927 -0.671 -3.522 1.00 0.00 O ATOM 575 CB ASN A 35 11.264 -3.715 -3.979 1.00 0.00 C ATOM 576 CG ASN A 35 12.082 -2.886 -4.954 1.00 0.00 C ATOM 577 OD1 ASN A 35 11.539 -2.279 -5.876 1.00 0.00 O ATOM 578 ND2 ASN A 35 13.394 -2.860 -4.752 1.00 0.00 N ATOM 0 H ASN A 35 9.400 -4.392 -2.415 1.00 0.00 H new ATOM 0 HA ASN A 35 11.777 -2.721 -2.143 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.834 -4.599 -3.693 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.360 -4.066 -4.476 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.995 -2.321 -5.375 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.801 -3.379 -3.974 1.00 0.00 H new ATOM 585 N ALA A 36 8.922 -1.489 -2.912 1.00 0.00 N ATOM 586 CA ALA A 36 8.207 -0.253 -3.224 1.00 0.00 C ATOM 587 C ALA A 36 8.383 0.123 -4.701 1.00 0.00 C ATOM 588 O ALA A 36 8.337 -0.747 -5.569 1.00 0.00 O ATOM 589 CB ALA A 36 8.689 0.864 -2.307 1.00 0.00 C ATOM 0 H ALA A 36 8.332 -2.241 -2.556 1.00 0.00 H new ATOM 0 HA ALA A 36 7.141 -0.407 -3.053 1.00 0.00 H new ATOM 0 HB1 ALA A 36 8.154 1.784 -2.542 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.500 0.590 -1.269 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.758 1.019 -2.453 1.00 0.00 H new ATOM 595 N LYS A 37 8.572 1.423 -4.977 1.00 0.00 N ATOM 596 CA LYS A 37 8.748 1.926 -6.346 1.00 0.00 C ATOM 597 C LYS A 37 7.420 2.403 -6.924 1.00 0.00 C ATOM 598 O LYS A 37 7.386 3.276 -7.793 1.00 0.00 O ATOM 599 CB LYS A 37 9.367 0.865 -7.264 1.00 0.00 C ATOM 600 CG LYS A 37 10.086 1.450 -8.469 1.00 0.00 C ATOM 601 CD LYS A 37 11.594 1.444 -8.276 1.00 0.00 C ATOM 602 CE LYS A 37 12.319 1.099 -9.568 1.00 0.00 C ATOM 603 NZ LYS A 37 13.688 1.684 -9.609 1.00 0.00 N ATOM 0 H LYS A 37 8.607 2.150 -4.262 1.00 0.00 H new ATOM 0 HA LYS A 37 9.435 2.770 -6.292 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.070 0.263 -6.688 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.582 0.193 -7.610 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.830 0.877 -9.360 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.744 2.471 -8.638 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.921 2.422 -7.924 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.860 0.722 -7.504 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.384 0.016 -9.670 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.742 1.465 -10.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.149 1.426 -10.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.625 2.720 -9.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.247 1.315 -8.813 1.00 0.00 H new ATOM 617 N THR A 38 6.325 1.832 -6.431 1.00 0.00 N ATOM 618 CA THR A 38 4.994 2.203 -6.890 1.00 0.00 C ATOM 619 C THR A 38 4.007 2.189 -5.729 1.00 0.00 C ATOM 620 O THR A 38 3.290 1.211 -5.527 1.00 0.00 O ATOM 621 CB THR A 38 4.523 1.248 -7.989 1.00 0.00 C ATOM 622 OG1 THR A 38 5.617 0.816 -8.778 1.00 0.00 O ATOM 623 CG2 THR A 38 3.501 1.863 -8.920 1.00 0.00 C ATOM 0 H THR A 38 6.335 1.109 -5.712 1.00 0.00 H new ATOM 0 HA THR A 38 5.041 3.213 -7.298 1.00 0.00 H new ATOM 0 HB THR A 38 4.057 0.413 -7.466 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.297 0.205 -9.474 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.210 1.132 -9.675 1.00 0.00 H new ATOM 0 HG22 THR A 38 2.623 2.164 -8.349 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.933 2.737 -9.408 1.00 0.00 H new ATOM 631 N VAL A 39 3.984 3.281 -4.964 1.00 0.00 N ATOM 632 CA VAL A 39 3.091 3.398 -3.807 1.00 0.00 C ATOM 633 C VAL A 39 1.703 2.837 -4.110 1.00 0.00 C ATOM 634 O VAL A 39 1.158 2.055 -3.329 1.00 0.00 O ATOM 635 CB VAL A 39 2.954 4.864 -3.347 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.349 5.717 -4.445 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.124 4.948 -2.073 1.00 0.00 C ATOM 0 H VAL A 39 4.573 4.098 -5.123 1.00 0.00 H new ATOM 0 HA VAL A 39 3.543 2.813 -3.006 1.00 0.00 H new ATOM 0 HB VAL A 39 3.950 5.251 -3.131 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.261 6.747 -4.099 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.989 5.683 -5.326 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.361 5.335 -4.700 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.038 5.989 -1.763 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.130 4.541 -2.259 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.609 4.374 -1.284 1.00 0.00 H new ATOM 647 N GLU A 40 1.139 3.225 -5.251 1.00 0.00 N ATOM 648 CA GLU A 40 -0.177 2.736 -5.642 1.00 0.00 C ATOM 649 C GLU A 40 -0.147 1.220 -5.776 1.00 0.00 C ATOM 650 O GLU A 40 -1.046 0.527 -5.298 1.00 0.00 O ATOM 651 CB GLU A 40 -0.634 3.388 -6.954 1.00 0.00 C ATOM 652 CG GLU A 40 -1.750 4.398 -6.765 1.00 0.00 C ATOM 653 CD GLU A 40 -1.842 5.385 -7.918 1.00 0.00 C ATOM 654 OE1 GLU A 40 -2.400 5.008 -8.970 1.00 0.00 O ATOM 655 OE2 GLU A 40 -1.358 6.526 -7.766 1.00 0.00 O ATOM 0 H GLU A 40 1.569 3.870 -5.914 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.895 3.006 -4.867 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.218 3.881 -7.422 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.969 2.611 -7.641 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.699 3.872 -6.665 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.588 4.944 -5.835 1.00 0.00 H new ATOM 662 N GLY A 41 0.905 0.708 -6.407 1.00 0.00 N ATOM 663 CA GLY A 41 1.040 -0.726 -6.564 1.00 0.00 C ATOM 664 C GLY A 41 1.283 -1.420 -5.240 1.00 0.00 C ATOM 665 O GLY A 41 0.634 -2.415 -4.933 1.00 0.00 O ATOM 0 H GLY A 41 1.663 1.259 -6.810 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.137 -1.127 -7.024 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.865 -0.941 -7.243 1.00 0.00 H new ATOM 669 N VAL A 42 2.213 -0.888 -4.445 1.00 0.00 N ATOM 670 CA VAL A 42 2.525 -1.457 -3.136 1.00 0.00 C ATOM 671 C VAL A 42 1.245 -1.822 -2.391 1.00 0.00 C ATOM 672 O VAL A 42 1.151 -2.880 -1.763 1.00 0.00 O ATOM 673 CB VAL A 42 3.343 -0.470 -2.281 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.821 -1.138 -1.004 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.520 0.075 -3.078 1.00 0.00 C ATOM 0 H VAL A 42 2.763 -0.063 -4.686 1.00 0.00 H new ATOM 0 HA VAL A 42 3.118 -2.356 -3.304 1.00 0.00 H new ATOM 0 HB VAL A 42 2.699 0.365 -2.007 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.397 -0.425 -0.414 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.961 -1.476 -0.426 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.449 -1.993 -1.254 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.087 0.771 -2.460 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.165 -0.749 -3.383 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.151 0.594 -3.963 1.00 0.00 H new ATOM 685 N TRP A 43 0.254 -0.941 -2.483 1.00 0.00 N ATOM 686 CA TRP A 43 -1.030 -1.161 -1.833 1.00 0.00 C ATOM 687 C TRP A 43 -1.890 -2.137 -2.632 1.00 0.00 C ATOM 688 O TRP A 43 -2.695 -2.874 -2.062 1.00 0.00 O ATOM 689 CB TRP A 43 -1.774 0.165 -1.658 1.00 0.00 C ATOM 690 CG TRP A 43 -2.911 0.084 -0.686 1.00 0.00 C ATOM 691 CD1 TRP A 43 -2.885 0.424 0.636 1.00 0.00 C ATOM 692 CD2 TRP A 43 -4.243 -0.364 -0.959 1.00 0.00 C ATOM 693 NE1 TRP A 43 -4.119 0.213 1.202 1.00 0.00 N ATOM 694 CE2 TRP A 43 -4.971 -0.271 0.243 1.00 0.00 C ATOM 695 CE3 TRP A 43 -4.892 -0.838 -2.104 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -6.313 -0.632 0.332 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -6.224 -1.196 -2.014 1.00 0.00 C ATOM 698 CH2 TRP A 43 -6.921 -1.090 -0.805 1.00 0.00 C ATOM 0 H TRP A 43 0.317 -0.066 -3.003 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.838 -1.595 -0.852 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.071 0.926 -1.321 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.155 0.490 -2.626 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -2.020 0.803 1.160 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.362 0.388 2.177 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -4.362 -0.923 -3.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -6.854 -0.553 1.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -6.735 -1.564 -2.891 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -7.962 -1.376 -0.769 1.00 0.00 H new ATOM 709 N THR A 44 -1.722 -2.139 -3.954 1.00 0.00 N ATOM 710 CA THR A 44 -2.499 -3.035 -4.812 1.00 0.00 C ATOM 711 C THR A 44 -1.931 -4.449 -4.786 1.00 0.00 C ATOM 712 O THR A 44 -2.674 -5.423 -4.667 1.00 0.00 O ATOM 713 CB THR A 44 -2.532 -2.511 -6.248 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.601 -1.098 -6.267 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.703 -3.039 -7.048 1.00 0.00 C ATOM 0 H THR A 44 -1.064 -1.538 -4.450 1.00 0.00 H new ATOM 0 HA THR A 44 -3.517 -3.066 -4.424 1.00 0.00 H new ATOM 0 HB THR A 44 -1.608 -2.865 -6.706 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.727 -0.725 -6.027 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.668 -2.629 -8.057 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.650 -4.127 -7.096 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.635 -2.742 -6.568 1.00 0.00 H new ATOM 723 N LEU A 45 -0.614 -4.555 -4.890 1.00 0.00 N ATOM 724 CA LEU A 45 0.052 -5.850 -4.869 1.00 0.00 C ATOM 725 C LEU A 45 -0.201 -6.544 -3.542 1.00 0.00 C ATOM 726 O LEU A 45 -0.322 -7.765 -3.482 1.00 0.00 O ATOM 727 CB LEU A 45 1.556 -5.684 -5.093 1.00 0.00 C ATOM 728 CG LEU A 45 1.948 -4.625 -6.126 1.00 0.00 C ATOM 729 CD1 LEU A 45 3.291 -4.005 -5.776 1.00 0.00 C ATOM 730 CD2 LEU A 45 1.976 -5.225 -7.524 1.00 0.00 C ATOM 0 H LEU A 45 0.016 -3.759 -4.990 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.354 -6.461 -5.675 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.023 -5.431 -4.141 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.969 -6.643 -5.405 1.00 0.00 H new ATOM 0 HG LEU A 45 1.197 -3.836 -6.110 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.551 -3.255 -6.523 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.230 -3.534 -4.795 1.00 0.00 H new ATOM 0 HD13 LEU A 45 4.057 -4.781 -5.759 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.257 -4.457 -8.244 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.703 -6.036 -7.557 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.988 -5.613 -7.773 1.00 0.00 H new ATOM 741 N LYS A 46 -0.289 -5.748 -2.482 1.00 0.00 N ATOM 742 CA LYS A 46 -0.539 -6.273 -1.147 1.00 0.00 C ATOM 743 C LYS A 46 -1.954 -6.835 -1.051 1.00 0.00 C ATOM 744 O LYS A 46 -2.150 -8.022 -0.788 1.00 0.00 O ATOM 745 CB LYS A 46 -0.338 -5.164 -0.110 1.00 0.00 C ATOM 746 CG LYS A 46 -0.929 -5.472 1.258 1.00 0.00 C ATOM 747 CD LYS A 46 -0.883 -4.257 2.174 1.00 0.00 C ATOM 748 CE LYS A 46 -2.263 -3.650 2.371 1.00 0.00 C ATOM 749 NZ LYS A 46 -2.267 -2.182 2.122 1.00 0.00 N ATOM 0 H LYS A 46 -0.190 -4.734 -2.523 1.00 0.00 H new ATOM 0 HA LYS A 46 0.165 -7.081 -0.948 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.730 -4.977 0.002 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.785 -4.244 -0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.961 -5.803 1.143 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.380 -6.295 1.716 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.471 -4.545 3.141 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.213 -3.508 1.752 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.971 -4.134 1.698 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.604 -3.846 3.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.696 -1.693 2.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.290 -1.849 1.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.818 -1.977 1.264 1.00 0.00 H new ATOM 763 N ASP A 47 -2.939 -5.975 -1.270 1.00 0.00 N ATOM 764 CA ASP A 47 -4.335 -6.388 -1.214 1.00 0.00 C ATOM 765 C ASP A 47 -4.594 -7.510 -2.214 1.00 0.00 C ATOM 766 O ASP A 47 -5.447 -8.370 -1.998 1.00 0.00 O ATOM 767 CB ASP A 47 -5.255 -5.199 -1.504 1.00 0.00 C ATOM 768 CG ASP A 47 -6.355 -5.055 -0.472 1.00 0.00 C ATOM 769 OD1 ASP A 47 -6.122 -4.382 0.554 1.00 0.00 O ATOM 770 OD2 ASP A 47 -7.450 -5.614 -0.689 1.00 0.00 O ATOM 0 H ASP A 47 -2.798 -4.989 -1.488 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.548 -6.756 -0.210 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.664 -4.284 -1.531 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.700 -5.320 -2.491 1.00 0.00 H new ATOM 775 N GLU A 48 -3.842 -7.492 -3.310 1.00 0.00 N ATOM 776 CA GLU A 48 -3.976 -8.503 -4.348 1.00 0.00 C ATOM 777 C GLU A 48 -3.294 -9.802 -3.934 1.00 0.00 C ATOM 778 O GLU A 48 -3.911 -10.871 -3.949 1.00 0.00 O ATOM 779 CB GLU A 48 -3.379 -7.994 -5.663 1.00 0.00 C ATOM 780 CG GLU A 48 -3.727 -8.859 -6.863 1.00 0.00 C ATOM 781 CD GLU A 48 -2.688 -9.930 -7.131 1.00 0.00 C ATOM 782 OE1 GLU A 48 -2.667 -10.935 -6.390 1.00 0.00 O ATOM 783 OE2 GLU A 48 -1.895 -9.763 -8.081 1.00 0.00 O ATOM 0 H GLU A 48 -3.132 -6.785 -3.501 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.038 -8.703 -4.492 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.731 -6.978 -5.843 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.295 -7.943 -5.565 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.695 -9.331 -6.697 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.827 -8.227 -7.745 1.00 0.00 H new ATOM 790 N ILE A 49 -2.016 -9.714 -3.566 1.00 0.00 N ATOM 791 CA ILE A 49 -1.273 -10.897 -3.155 1.00 0.00 C ATOM 792 C ILE A 49 -1.948 -11.590 -1.980 1.00 0.00 C ATOM 793 O ILE A 49 -1.772 -12.788 -1.778 1.00 0.00 O ATOM 794 CB ILE A 49 0.200 -10.599 -2.799 1.00 0.00 C ATOM 795 CG1 ILE A 49 0.927 -11.909 -2.484 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.307 -9.638 -1.627 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.748 -12.970 -3.552 1.00 0.00 C ATOM 0 H ILE A 49 -1.482 -8.845 -3.545 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.273 -11.559 -4.021 1.00 0.00 H new ATOM 0 HB ILE A 49 0.670 -10.120 -3.658 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.991 -11.705 -2.360 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.564 -12.297 -1.532 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.358 -9.451 -1.404 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.183 -8.698 -1.881 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.177 -10.074 -0.753 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.289 -13.871 -3.264 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.311 -13.202 -3.660 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.137 -12.601 -4.501 1.00 0.00 H new ATOM 809 N LEU A 50 -2.732 -10.845 -1.215 1.00 0.00 N ATOM 810 CA LEU A 50 -3.437 -11.425 -0.081 1.00 0.00 C ATOM 811 C LEU A 50 -4.686 -12.142 -0.570 1.00 0.00 C ATOM 812 O LEU A 50 -5.071 -13.184 -0.038 1.00 0.00 O ATOM 813 CB LEU A 50 -3.807 -10.348 0.939 1.00 0.00 C ATOM 814 CG LEU A 50 -3.744 -10.801 2.395 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.299 -10.921 2.842 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.509 -9.836 3.287 1.00 0.00 C ATOM 0 H LEU A 50 -2.895 -9.848 -1.356 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.780 -12.142 0.411 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.138 -9.497 0.808 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.816 -9.996 0.725 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.213 -11.781 2.479 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.266 -11.245 3.882 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.785 -11.652 2.218 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.807 -9.953 2.747 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.453 -10.175 4.322 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.071 -8.841 3.207 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.552 -9.799 2.973 1.00 0.00 H new ATOM 828 N THR A 51 -5.312 -11.573 -1.595 1.00 0.00 N ATOM 829 CA THR A 51 -6.520 -12.149 -2.177 1.00 0.00 C ATOM 830 C THR A 51 -6.239 -13.495 -2.855 1.00 0.00 C ATOM 831 O THR A 51 -7.170 -14.248 -3.144 1.00 0.00 O ATOM 832 CB THR A 51 -7.130 -11.170 -3.185 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.707 -10.060 -2.519 1.00 0.00 O ATOM 834 CG2 THR A 51 -8.204 -11.787 -4.059 1.00 0.00 C ATOM 0 H THR A 51 -5.002 -10.710 -2.042 1.00 0.00 H new ATOM 0 HA THR A 51 -7.227 -12.329 -1.367 1.00 0.00 H new ATOM 0 HB THR A 51 -6.300 -10.866 -3.823 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.006 -9.414 -2.292 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.589 -11.035 -4.747 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.780 -12.615 -4.627 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.016 -12.155 -3.432 1.00 0.00 H new ATOM 842 N PHE A 52 -4.966 -13.798 -3.119 1.00 0.00 N ATOM 843 CA PHE A 52 -4.610 -15.056 -3.774 1.00 0.00 C ATOM 844 C PHE A 52 -4.323 -16.156 -2.755 1.00 0.00 C ATOM 845 O PHE A 52 -3.582 -17.101 -3.029 1.00 0.00 O ATOM 846 CB PHE A 52 -3.427 -14.834 -4.742 1.00 0.00 C ATOM 847 CG PHE A 52 -2.093 -15.380 -4.293 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.640 -15.185 -2.999 1.00 0.00 C ATOM 849 CD2 PHE A 52 -1.285 -16.071 -5.182 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.411 -15.668 -2.599 1.00 0.00 C ATOM 851 CE2 PHE A 52 -0.054 -16.561 -4.787 1.00 0.00 C ATOM 852 CZ PHE A 52 0.384 -16.359 -3.494 1.00 0.00 C ATOM 0 H PHE A 52 -4.174 -13.197 -2.892 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.463 -15.396 -4.361 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.678 -15.287 -5.701 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.320 -13.763 -4.913 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.257 -14.648 -2.294 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.621 -16.229 -6.196 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.070 -15.506 -1.587 1.00 0.00 H new ATOM 0 HE2 PHE A 52 0.564 -17.101 -5.489 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.345 -16.740 -3.182 1.00 0.00 H new