USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=7 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 Set 1.1: A 35 ASN : amide:sc= -0.205 X(o=-0.2,f=-0.2) USER MOD Set 1.2: A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc=-0.000564 K(o=-0.00056,f=0.66) USER MOD Single : A 13 LYS NZ :NH3+ 147:sc= 0.0507 (180deg=-0.254) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.103) 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 38 THR OG1 : rot 52:sc= 0.118 USER MOD Single : A 44 THR OG1 : rot 86:sc= 1.08 USER MOD Single : A 46 LYS NZ :NH3+ -167:sc= 1.17 (180deg=0.661) USER MOD Single : A 51 THR OG1 : rot 72:sc= 0.917 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.857 4.695 0.785 1.00 0.00 N ATOM 146 CA LEU A 9 4.167 3.310 0.445 1.00 0.00 C ATOM 147 C LEU A 9 4.869 2.608 1.602 1.00 0.00 C ATOM 148 O LEU A 9 4.700 1.406 1.806 1.00 0.00 O ATOM 149 CB LEU A 9 5.045 3.254 -0.805 1.00 0.00 C ATOM 150 CG LEU A 9 6.370 4.008 -0.698 1.00 0.00 C ATOM 151 CD1 LEU A 9 7.488 3.055 -0.320 1.00 0.00 C ATOM 152 CD2 LEU A 9 6.684 4.713 -2.010 1.00 0.00 C ATOM 0 HA LEU A 9 3.228 2.794 0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.256 2.210 -1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.481 3.659 -1.645 1.00 0.00 H new ATOM 0 HG LEU A 9 6.283 4.762 0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.426 3.605 -0.247 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.263 2.593 0.641 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.580 2.281 -1.082 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.630 5.246 -1.919 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.758 3.977 -2.810 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.889 5.422 -2.241 1.00 0.00 H new ATOM 164 N LYS A 10 5.656 3.367 2.358 1.00 0.00 N ATOM 165 CA LYS A 10 6.385 2.822 3.497 1.00 0.00 C ATOM 166 C LYS A 10 5.448 2.036 4.406 1.00 0.00 C ATOM 167 O LYS A 10 5.821 1.001 4.956 1.00 0.00 O ATOM 168 CB LYS A 10 7.054 3.949 4.288 1.00 0.00 C ATOM 169 CG LYS A 10 8.286 3.504 5.059 1.00 0.00 C ATOM 170 CD LYS A 10 9.069 4.693 5.589 1.00 0.00 C ATOM 171 CE LYS A 10 10.430 4.271 6.118 1.00 0.00 C ATOM 172 NZ LYS A 10 11.509 4.497 5.118 1.00 0.00 N ATOM 0 H LYS A 10 5.805 4.364 2.201 1.00 0.00 H new ATOM 0 HA LYS A 10 7.154 2.148 3.120 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.335 4.747 3.601 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.331 4.370 4.987 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.986 2.865 5.889 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.926 2.905 4.411 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.198 5.429 4.795 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.503 5.178 6.384 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.655 4.829 7.027 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.402 3.216 6.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.421 4.196 5.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.308 3.945 4.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.553 5.508 4.877 1.00 0.00 H new ATOM 186 N GLN A 11 4.228 2.536 4.549 1.00 0.00 N ATOM 187 CA GLN A 11 3.228 1.886 5.382 1.00 0.00 C ATOM 188 C GLN A 11 2.417 0.888 4.569 1.00 0.00 C ATOM 189 O GLN A 11 1.935 -0.115 5.096 1.00 0.00 O ATOM 190 CB GLN A 11 2.307 2.933 6.007 1.00 0.00 C ATOM 191 CG GLN A 11 1.955 2.648 7.458 1.00 0.00 C ATOM 192 CD GLN A 11 0.573 2.044 7.615 1.00 0.00 C ATOM 193 OE1 GLN A 11 0.254 1.028 7.001 1.00 0.00 O ATOM 194 NE2 GLN A 11 -0.256 2.672 8.441 1.00 0.00 N ATOM 0 H GLN A 11 3.907 3.392 4.097 1.00 0.00 H new ATOM 0 HA GLN A 11 3.739 1.344 6.177 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.786 3.910 5.944 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.388 2.990 5.424 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.695 1.968 7.881 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.010 3.574 8.030 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.051 3.513 8.930 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.200 2.314 8.586 1.00 0.00 H new ATOM 203 N ALA A 12 2.277 1.161 3.279 1.00 0.00 N ATOM 204 CA ALA A 12 1.539 0.280 2.393 1.00 0.00 C ATOM 205 C ALA A 12 2.220 -1.080 2.318 1.00 0.00 C ATOM 206 O ALA A 12 1.559 -2.116 2.275 1.00 0.00 O ATOM 207 CB ALA A 12 1.419 0.896 1.006 1.00 0.00 C ATOM 0 H ALA A 12 2.666 1.987 2.825 1.00 0.00 H new ATOM 0 HA ALA A 12 0.534 0.144 2.794 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.863 0.221 0.355 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.894 1.849 1.075 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.414 1.060 0.593 1.00 0.00 H new ATOM 213 N LYS A 13 3.551 -1.063 2.311 1.00 0.00 N ATOM 214 CA LYS A 13 4.325 -2.297 2.248 1.00 0.00 C ATOM 215 C LYS A 13 4.532 -2.887 3.642 1.00 0.00 C ATOM 216 O LYS A 13 4.527 -4.105 3.808 1.00 0.00 O ATOM 217 CB LYS A 13 5.664 -2.075 1.517 1.00 0.00 C ATOM 218 CG LYS A 13 6.846 -1.693 2.400 1.00 0.00 C ATOM 219 CD LYS A 13 7.158 -0.213 2.273 1.00 0.00 C ATOM 220 CE LYS A 13 8.627 0.074 2.540 1.00 0.00 C ATOM 221 NZ LYS A 13 9.501 -0.433 1.448 1.00 0.00 N ATOM 0 H LYS A 13 4.112 -0.212 2.348 1.00 0.00 H new ATOM 0 HA LYS A 13 3.756 -3.024 1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.918 -2.988 0.978 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.524 -1.292 0.771 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.622 -1.934 3.439 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.721 -2.279 2.118 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.896 0.130 1.272 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.543 0.351 2.975 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.772 1.149 2.651 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.921 -0.387 3.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.321 0.197 1.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.829 -1.391 1.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.964 -0.459 0.558 1.00 0.00 H new ATOM 235 N GLU A 14 4.693 -2.025 4.649 1.00 0.00 N ATOM 236 CA GLU A 14 4.876 -2.499 6.019 1.00 0.00 C ATOM 237 C GLU A 14 3.666 -3.334 6.428 1.00 0.00 C ATOM 238 O GLU A 14 3.794 -4.424 6.995 1.00 0.00 O ATOM 239 CB GLU A 14 5.099 -1.321 6.983 1.00 0.00 C ATOM 240 CG GLU A 14 3.831 -0.757 7.614 1.00 0.00 C ATOM 241 CD GLU A 14 3.348 -1.577 8.796 1.00 0.00 C ATOM 242 OE1 GLU A 14 3.986 -2.606 9.105 1.00 0.00 O ATOM 243 OE2 GLU A 14 2.333 -1.191 9.411 1.00 0.00 O ATOM 0 H GLU A 14 4.700 -1.011 4.543 1.00 0.00 H new ATOM 0 HA GLU A 14 5.767 -3.125 6.068 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.770 -1.644 7.779 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.606 -0.521 6.444 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.017 0.267 7.939 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.044 -0.714 6.861 1.00 0.00 H new ATOM 250 N GLU A 15 2.486 -2.830 6.092 1.00 0.00 N ATOM 251 CA GLU A 15 1.251 -3.536 6.377 1.00 0.00 C ATOM 252 C GLU A 15 1.155 -4.749 5.469 1.00 0.00 C ATOM 253 O GLU A 15 0.578 -5.775 5.831 1.00 0.00 O ATOM 254 CB GLU A 15 0.048 -2.626 6.141 1.00 0.00 C ATOM 255 CG GLU A 15 -1.281 -3.283 6.477 1.00 0.00 C ATOM 256 CD GLU A 15 -1.687 -3.073 7.922 1.00 0.00 C ATOM 257 OE1 GLU A 15 -1.987 -1.919 8.292 1.00 0.00 O ATOM 258 OE2 GLU A 15 -1.702 -4.062 8.684 1.00 0.00 O ATOM 0 H GLU A 15 2.361 -1.934 5.621 1.00 0.00 H new ATOM 0 HA GLU A 15 1.251 -3.848 7.421 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.161 -1.724 6.742 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.037 -2.314 5.097 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.056 -2.881 5.824 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.215 -4.352 6.274 1.00 0.00 H new ATOM 265 N ALA A 16 1.730 -4.612 4.278 1.00 0.00 N ATOM 266 CA ALA A 16 1.719 -5.677 3.298 1.00 0.00 C ATOM 267 C ALA A 16 2.617 -6.830 3.724 1.00 0.00 C ATOM 268 O ALA A 16 2.245 -7.997 3.584 1.00 0.00 O ATOM 269 CB ALA A 16 2.141 -5.147 1.938 1.00 0.00 C ATOM 0 H ALA A 16 2.211 -3.766 3.973 1.00 0.00 H new ATOM 0 HA ALA A 16 0.700 -6.058 3.226 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.128 -5.959 1.211 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.450 -4.366 1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.148 -4.736 2.004 1.00 0.00 H new ATOM 275 N ILE A 17 3.797 -6.513 4.260 1.00 0.00 N ATOM 276 CA ILE A 17 4.712 -7.552 4.709 1.00 0.00 C ATOM 277 C ILE A 17 4.040 -8.381 5.788 1.00 0.00 C ATOM 278 O ILE A 17 4.206 -9.598 5.849 1.00 0.00 O ATOM 279 CB ILE A 17 6.048 -6.980 5.232 1.00 0.00 C ATOM 280 CG1 ILE A 17 7.011 -8.116 5.592 1.00 0.00 C ATOM 281 CG2 ILE A 17 5.828 -6.067 6.428 1.00 0.00 C ATOM 282 CD1 ILE A 17 8.119 -8.324 4.581 1.00 0.00 C ATOM 0 H ILE A 17 4.134 -5.559 4.391 1.00 0.00 H new ATOM 0 HA ILE A 17 4.952 -8.177 3.848 1.00 0.00 H new ATOM 0 HB ILE A 17 6.493 -6.383 4.435 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.455 -7.908 6.566 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.444 -9.042 5.691 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.787 -5.681 6.772 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.185 -5.236 6.138 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.353 -6.629 7.232 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.759 -9.145 4.906 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.685 -8.564 3.610 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.712 -7.413 4.498 1.00 0.00 H new ATOM 294 N LYS A 18 3.235 -7.715 6.607 1.00 0.00 N ATOM 295 CA LYS A 18 2.488 -8.396 7.651 1.00 0.00 C ATOM 296 C LYS A 18 1.390 -9.238 7.007 1.00 0.00 C ATOM 297 O LYS A 18 1.024 -10.301 7.505 1.00 0.00 O ATOM 298 CB LYS A 18 1.880 -7.387 8.627 1.00 0.00 C ATOM 299 CG LYS A 18 2.913 -6.656 9.469 1.00 0.00 C ATOM 300 CD LYS A 18 2.984 -7.218 10.880 1.00 0.00 C ATOM 301 CE LYS A 18 2.245 -6.332 11.871 1.00 0.00 C ATOM 302 NZ LYS A 18 2.943 -6.268 13.180 1.00 0.00 N ATOM 0 H LYS A 18 3.085 -6.707 6.567 1.00 0.00 H new ATOM 0 HA LYS A 18 3.163 -9.041 8.213 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.298 -6.656 8.065 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.186 -7.906 9.288 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.892 -6.735 8.995 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.664 -5.596 9.511 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.555 -8.220 10.896 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.027 -7.313 11.183 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.150 -5.327 11.460 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.234 -6.713 12.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.409 -5.655 13.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.011 -7.224 13.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.899 -5.880 13.045 1.00 0.00 H new ATOM 316 N GLU A 19 0.877 -8.737 5.885 1.00 0.00 N ATOM 317 CA GLU A 19 -0.178 -9.414 5.137 1.00 0.00 C ATOM 318 C GLU A 19 0.300 -10.762 4.602 1.00 0.00 C ATOM 319 O GLU A 19 -0.345 -11.786 4.816 1.00 0.00 O ATOM 320 CB GLU A 19 -0.632 -8.528 3.968 1.00 0.00 C ATOM 321 CG GLU A 19 -2.070 -8.048 4.070 1.00 0.00 C ATOM 322 CD GLU A 19 -2.305 -7.161 5.277 1.00 0.00 C ATOM 323 OE1 GLU A 19 -1.750 -7.465 6.355 1.00 0.00 O ATOM 324 OE2 GLU A 19 -3.045 -6.163 5.147 1.00 0.00 O ATOM 0 H GLU A 19 1.180 -7.855 5.471 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.014 -9.592 5.814 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.025 -7.660 3.908 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.512 -9.084 3.038 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.331 -7.500 3.165 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.734 -8.911 4.123 1.00 0.00 H new ATOM 331 N LEU A 20 1.428 -10.752 3.901 1.00 0.00 N ATOM 332 CA LEU A 20 1.979 -11.978 3.328 1.00 0.00 C ATOM 333 C LEU A 20 2.676 -12.820 4.393 1.00 0.00 C ATOM 334 O LEU A 20 2.628 -14.049 4.351 1.00 0.00 O ATOM 335 CB LEU A 20 2.956 -11.648 2.192 1.00 0.00 C ATOM 336 CG LEU A 20 2.943 -12.622 1.005 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.447 -11.928 -0.251 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.331 -13.206 0.778 1.00 0.00 C ATOM 0 H LEU A 20 1.978 -9.913 3.715 1.00 0.00 H new ATOM 0 HA LEU A 20 1.150 -12.559 2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.731 -10.648 1.821 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.965 -11.616 2.602 1.00 0.00 H new ATOM 0 HG LEU A 20 2.259 -13.438 1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.445 -12.635 -1.081 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.435 -11.559 -0.087 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.104 -11.092 -0.488 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.303 -13.894 -0.067 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.034 -12.401 0.567 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.651 -13.742 1.672 1.00 0.00 H new ATOM 350 N VAL A 21 3.317 -12.159 5.353 1.00 0.00 N ATOM 351 CA VAL A 21 4.008 -12.864 6.424 1.00 0.00 C ATOM 352 C VAL A 21 3.010 -13.625 7.285 1.00 0.00 C ATOM 353 O VAL A 21 3.327 -14.678 7.839 1.00 0.00 O ATOM 354 CB VAL A 21 4.834 -11.899 7.306 1.00 0.00 C ATOM 355 CG1 VAL A 21 5.257 -12.569 8.610 1.00 0.00 C ATOM 356 CG2 VAL A 21 6.054 -11.400 6.546 1.00 0.00 C ATOM 0 H VAL A 21 3.371 -11.142 5.410 1.00 0.00 H new ATOM 0 HA VAL A 21 4.698 -13.568 5.960 1.00 0.00 H new ATOM 0 HB VAL A 21 4.202 -11.047 7.556 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.836 -11.866 9.209 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.371 -12.875 9.166 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.867 -13.445 8.388 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.625 -10.722 7.180 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.679 -12.247 6.265 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.733 -10.873 5.648 1.00 0.00 H new ATOM 366 N ASP A 22 1.803 -13.088 7.391 1.00 0.00 N ATOM 367 CA ASP A 22 0.763 -13.723 8.180 1.00 0.00 C ATOM 368 C ASP A 22 -0.067 -14.669 7.317 1.00 0.00 C ATOM 369 O ASP A 22 -0.544 -15.699 7.790 1.00 0.00 O ATOM 370 CB ASP A 22 -0.139 -12.673 8.830 1.00 0.00 C ATOM 371 CG ASP A 22 0.523 -11.996 10.014 1.00 0.00 C ATOM 372 OD1 ASP A 22 0.781 -12.684 11.024 1.00 0.00 O ATOM 373 OD2 ASP A 22 0.784 -10.777 9.931 1.00 0.00 O ATOM 0 H ASP A 22 1.522 -12.217 6.941 1.00 0.00 H new ATOM 0 HA ASP A 22 1.244 -14.303 8.968 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.409 -11.921 8.089 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.065 -13.146 9.156 1.00 0.00 H new ATOM 378 N ALA A 23 -0.235 -14.311 6.047 1.00 0.00 N ATOM 379 CA ALA A 23 -1.007 -15.136 5.123 1.00 0.00 C ATOM 380 C ALA A 23 -0.156 -16.257 4.527 1.00 0.00 C ATOM 381 O ALA A 23 -0.689 -17.211 3.960 1.00 0.00 O ATOM 382 CB ALA A 23 -1.606 -14.278 4.021 1.00 0.00 C ATOM 0 H ALA A 23 0.150 -13.461 5.636 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.816 -15.600 5.687 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.179 -14.908 3.340 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.263 -13.528 4.461 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.806 -13.782 3.471 1.00 0.00 H new ATOM 388 N GLY A 24 1.165 -16.146 4.667 1.00 0.00 N ATOM 389 CA GLY A 24 2.063 -17.164 4.146 1.00 0.00 C ATOM 390 C GLY A 24 1.860 -17.431 2.660 1.00 0.00 C ATOM 391 O GLY A 24 0.827 -17.966 2.261 1.00 0.00 O ATOM 0 H GLY A 24 1.629 -15.367 5.133 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.094 -16.853 4.316 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.914 -18.091 4.700 1.00 0.00 H new ATOM 395 N ILE A 25 2.848 -17.074 1.836 1.00 0.00 N ATOM 396 CA ILE A 25 2.756 -17.298 0.390 1.00 0.00 C ATOM 397 C ILE A 25 4.019 -16.832 -0.327 1.00 0.00 C ATOM 398 O ILE A 25 5.004 -16.456 0.308 1.00 0.00 O ATOM 399 CB ILE A 25 1.519 -16.610 -0.257 1.00 0.00 C ATOM 400 CG1 ILE A 25 0.852 -15.601 0.689 1.00 0.00 C ATOM 401 CG2 ILE A 25 0.509 -17.658 -0.699 1.00 0.00 C ATOM 402 CD1 ILE A 25 0.153 -14.467 -0.030 1.00 0.00 C ATOM 0 H ILE A 25 3.715 -16.632 2.141 1.00 0.00 H new ATOM 0 HA ILE A 25 2.641 -18.375 0.270 1.00 0.00 H new ATOM 0 HB ILE A 25 1.875 -16.055 -1.125 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.129 -16.125 1.314 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.608 -15.186 1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.352 -17.166 -1.150 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.970 -18.323 -1.429 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.184 -18.237 0.165 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.295 -13.794 0.701 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.876 -13.918 -0.633 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.626 -14.871 -0.676 1.00 0.00 H new ATOM 414 N ALA A 26 3.983 -16.872 -1.660 1.00 0.00 N ATOM 415 CA ALA A 26 5.121 -16.469 -2.484 1.00 0.00 C ATOM 416 C ALA A 26 5.758 -15.182 -1.979 1.00 0.00 C ATOM 417 O ALA A 26 5.327 -14.084 -2.333 1.00 0.00 O ATOM 418 CB ALA A 26 4.695 -16.300 -3.937 1.00 0.00 C ATOM 0 H ALA A 26 3.171 -17.182 -2.194 1.00 0.00 H new ATOM 0 HA ALA A 26 5.866 -17.262 -2.416 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.555 -16.000 -4.536 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.303 -17.245 -4.313 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.922 -15.534 -4.003 1.00 0.00 H new ATOM 424 N GLU A 27 6.795 -15.322 -1.159 1.00 0.00 N ATOM 425 CA GLU A 27 7.498 -14.165 -0.620 1.00 0.00 C ATOM 426 C GLU A 27 7.884 -13.203 -1.741 1.00 0.00 C ATOM 427 O GLU A 27 8.012 -12.000 -1.524 1.00 0.00 O ATOM 428 CB GLU A 27 8.744 -14.606 0.152 1.00 0.00 C ATOM 429 CG GLU A 27 8.544 -14.649 1.658 1.00 0.00 C ATOM 430 CD GLU A 27 9.838 -14.453 2.425 1.00 0.00 C ATOM 431 OE1 GLU A 27 10.648 -13.598 2.011 1.00 0.00 O ATOM 432 OE2 GLU A 27 10.040 -15.156 3.437 1.00 0.00 O ATOM 0 H GLU A 27 7.165 -16.222 -0.855 1.00 0.00 H new ATOM 0 HA GLU A 27 6.829 -13.647 0.067 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.045 -15.595 -0.194 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.563 -13.925 -0.078 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.833 -13.875 1.948 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.103 -15.607 1.935 1.00 0.00 H new ATOM 439 N LYS A 28 8.051 -13.747 -2.943 1.00 0.00 N ATOM 440 CA LYS A 28 8.401 -12.947 -4.114 1.00 0.00 C ATOM 441 C LYS A 28 7.516 -11.702 -4.187 1.00 0.00 C ATOM 442 O LYS A 28 7.998 -10.581 -4.397 1.00 0.00 O ATOM 443 CB LYS A 28 8.250 -13.800 -5.387 1.00 0.00 C ATOM 444 CG LYS A 28 8.067 -13.008 -6.674 1.00 0.00 C ATOM 445 CD LYS A 28 9.278 -13.135 -7.585 1.00 0.00 C ATOM 446 CE LYS A 28 9.224 -14.409 -8.412 1.00 0.00 C ATOM 447 NZ LYS A 28 10.162 -15.445 -7.900 1.00 0.00 N ATOM 0 H LYS A 28 7.949 -14.744 -3.133 1.00 0.00 H new ATOM 0 HA LYS A 28 9.438 -12.622 -4.032 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.132 -14.432 -5.489 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.395 -14.464 -5.262 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.179 -13.362 -7.197 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.899 -11.958 -6.435 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.327 -12.272 -8.248 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.188 -13.128 -6.985 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.208 -14.804 -8.404 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.469 -14.179 -9.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.234 -16.220 -8.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.101 -15.022 -7.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.807 -15.818 -6.996 1.00 0.00 H new ATOM 461 N TYR A 29 6.217 -11.902 -3.996 1.00 0.00 N ATOM 462 CA TYR A 29 5.278 -10.795 -4.029 1.00 0.00 C ATOM 463 C TYR A 29 5.607 -9.807 -2.917 1.00 0.00 C ATOM 464 O TYR A 29 5.432 -8.593 -3.062 1.00 0.00 O ATOM 465 CB TYR A 29 3.845 -11.297 -3.898 1.00 0.00 C ATOM 466 CG TYR A 29 3.123 -11.396 -5.223 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.235 -12.534 -6.013 1.00 0.00 C ATOM 468 CD2 TYR A 29 2.332 -10.352 -5.685 1.00 0.00 C ATOM 469 CE1 TYR A 29 2.579 -12.628 -7.226 1.00 0.00 C ATOM 470 CE2 TYR A 29 1.672 -10.438 -6.896 1.00 0.00 C ATOM 471 CZ TYR A 29 1.798 -11.578 -7.663 1.00 0.00 C ATOM 472 OH TYR A 29 1.144 -11.667 -8.869 1.00 0.00 O ATOM 0 H TYR A 29 5.796 -12.814 -3.818 1.00 0.00 H new ATOM 0 HA TYR A 29 5.367 -10.287 -4.989 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.853 -12.278 -3.422 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.292 -10.628 -3.240 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.845 -13.358 -5.674 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.231 -9.458 -5.088 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.677 -13.519 -7.829 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.061 -9.617 -7.240 1.00 0.00 H new ATOM 0 HH TYR A 29 0.637 -10.844 -9.028 1.00 0.00 H new ATOM 482 N ILE A 30 6.120 -10.336 -1.812 1.00 0.00 N ATOM 483 CA ILE A 30 6.513 -9.506 -0.688 1.00 0.00 C ATOM 484 C ILE A 30 7.600 -8.528 -1.127 1.00 0.00 C ATOM 485 O ILE A 30 7.750 -7.452 -0.556 1.00 0.00 O ATOM 486 CB ILE A 30 7.002 -10.365 0.509 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.367 -9.866 1.809 1.00 0.00 C ATOM 488 CG2 ILE A 30 8.524 -10.362 0.624 1.00 0.00 C ATOM 489 CD1 ILE A 30 6.770 -10.670 3.027 1.00 0.00 C ATOM 0 H ILE A 30 6.272 -11.335 -1.674 1.00 0.00 H new ATOM 0 HA ILE A 30 5.640 -8.947 -0.352 1.00 0.00 H new ATOM 0 HB ILE A 30 6.690 -11.394 0.330 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.646 -8.824 1.963 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.282 -9.894 1.708 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.826 -10.974 1.474 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.959 -10.769 -0.289 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.876 -9.341 0.770 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.282 -10.260 3.911 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.467 -11.708 2.894 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.852 -10.621 3.154 1.00 0.00 H new ATOM 501 N LYS A 31 8.350 -8.918 -2.158 1.00 0.00 N ATOM 502 CA LYS A 31 9.413 -8.075 -2.683 1.00 0.00 C ATOM 503 C LYS A 31 8.834 -6.940 -3.519 1.00 0.00 C ATOM 504 O LYS A 31 9.342 -5.821 -3.484 1.00 0.00 O ATOM 505 CB LYS A 31 10.400 -8.897 -3.519 1.00 0.00 C ATOM 506 CG LYS A 31 11.526 -8.065 -4.115 1.00 0.00 C ATOM 507 CD LYS A 31 12.153 -8.758 -5.316 1.00 0.00 C ATOM 508 CE LYS A 31 11.660 -8.159 -6.624 1.00 0.00 C ATOM 509 NZ LYS A 31 12.750 -8.060 -7.635 1.00 0.00 N ATOM 0 H LYS A 31 8.238 -9.809 -2.641 1.00 0.00 H new ATOM 0 HA LYS A 31 9.951 -7.647 -1.837 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.829 -9.681 -2.895 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.858 -9.392 -4.325 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.141 -7.091 -4.416 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.289 -7.886 -3.357 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.238 -8.672 -5.261 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.915 -9.821 -5.289 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.851 -8.771 -7.021 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.247 -7.168 -6.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.374 -7.647 -8.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.511 -7.455 -7.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.127 -9.009 -7.833 1.00 0.00 H new ATOM 523 N LEU A 32 7.757 -7.217 -4.261 1.00 0.00 N ATOM 524 CA LEU A 32 7.131 -6.173 -5.079 1.00 0.00 C ATOM 525 C LEU A 32 6.673 -5.028 -4.189 1.00 0.00 C ATOM 526 O LEU A 32 6.712 -3.861 -4.583 1.00 0.00 O ATOM 527 CB LEU A 32 5.934 -6.696 -5.889 1.00 0.00 C ATOM 528 CG LEU A 32 5.859 -8.207 -6.056 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.645 -8.598 -6.883 1.00 0.00 C ATOM 530 CD2 LEU A 32 7.135 -8.743 -6.688 1.00 0.00 C ATOM 0 H LEU A 32 7.309 -8.132 -4.313 1.00 0.00 H new ATOM 0 HA LEU A 32 7.883 -5.828 -5.789 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.017 -6.356 -5.408 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.962 -6.241 -6.879 1.00 0.00 H new ATOM 0 HG LEU A 32 5.755 -8.653 -5.067 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.611 -9.682 -6.990 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.739 -8.254 -6.384 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.713 -8.138 -7.869 1.00 0.00 H new ATOM 0 HD21 LEU A 32 7.060 -9.825 -6.798 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.275 -8.287 -7.668 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.986 -8.501 -6.051 1.00 0.00 H new ATOM 542 N ILE A 33 6.248 -5.376 -2.982 1.00 0.00 N ATOM 543 CA ILE A 33 5.786 -4.383 -2.016 1.00 0.00 C ATOM 544 C ILE A 33 6.928 -3.919 -1.124 1.00 0.00 C ATOM 545 O ILE A 33 7.097 -2.724 -0.885 1.00 0.00 O ATOM 546 CB ILE A 33 4.660 -4.926 -1.120 1.00 0.00 C ATOM 547 CG1 ILE A 33 4.909 -6.390 -0.771 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.312 -4.754 -1.799 1.00 0.00 C ATOM 549 CD1 ILE A 33 3.893 -6.953 0.180 1.00 0.00 C ATOM 0 H ILE A 33 6.213 -6.339 -2.646 1.00 0.00 H new ATOM 0 HA ILE A 33 5.401 -3.546 -2.599 1.00 0.00 H new ATOM 0 HB ILE A 33 4.651 -4.354 -0.192 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.906 -6.981 -1.687 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.902 -6.488 -0.332 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.526 -5.143 -1.152 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.133 -3.696 -1.990 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.308 -5.299 -2.743 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.128 -7.997 0.387 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.912 -6.386 1.110 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.901 -6.886 -0.266 1.00 0.00 H new ATOM 561 N ALA A 34 7.709 -4.874 -0.633 1.00 0.00 N ATOM 562 CA ALA A 34 8.832 -4.563 0.235 1.00 0.00 C ATOM 563 C ALA A 34 9.827 -3.652 -0.474 1.00 0.00 C ATOM 564 O ALA A 34 10.517 -2.854 0.161 1.00 0.00 O ATOM 565 CB ALA A 34 9.520 -5.839 0.699 1.00 0.00 C ATOM 0 H ALA A 34 7.583 -5.868 -0.822 1.00 0.00 H new ATOM 0 HA ALA A 34 8.449 -4.038 1.110 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.358 -5.585 1.348 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.809 -6.456 1.249 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.886 -6.391 -0.167 1.00 0.00 H new ATOM 571 N ASN A 35 9.891 -3.777 -1.797 1.00 0.00 N ATOM 572 CA ASN A 35 10.798 -2.965 -2.599 1.00 0.00 C ATOM 573 C ASN A 35 10.146 -1.637 -2.990 1.00 0.00 C ATOM 574 O ASN A 35 10.820 -0.721 -3.460 1.00 0.00 O ATOM 575 CB ASN A 35 11.233 -3.739 -3.848 1.00 0.00 C ATOM 576 CG ASN A 35 12.069 -2.898 -4.796 1.00 0.00 C ATOM 577 OD1 ASN A 35 13.174 -2.474 -4.460 1.00 0.00 O ATOM 578 ND2 ASN A 35 11.541 -2.655 -5.990 1.00 0.00 N ATOM 0 H ASN A 35 9.325 -4.433 -2.335 1.00 0.00 H new ATOM 0 HA ASN A 35 11.680 -2.741 -1.999 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.805 -4.616 -3.546 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.349 -4.100 -4.373 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.055 -2.097 -6.671 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.621 -3.027 -6.226 1.00 0.00 H new ATOM 585 N ALA A 36 8.832 -1.536 -2.789 1.00 0.00 N ATOM 586 CA ALA A 36 8.102 -0.315 -3.117 1.00 0.00 C ATOM 587 C ALA A 36 8.241 0.027 -4.604 1.00 0.00 C ATOM 588 O ALA A 36 8.090 -0.849 -5.456 1.00 0.00 O ATOM 589 CB ALA A 36 8.588 0.827 -2.233 1.00 0.00 C ATOM 0 H ALA A 36 8.255 -2.283 -2.402 1.00 0.00 H new ATOM 0 HA ALA A 36 7.041 -0.474 -2.924 1.00 0.00 H new ATOM 0 HB1 ALA A 36 8.041 1.737 -2.480 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.418 0.575 -1.186 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.653 0.988 -2.399 1.00 0.00 H new ATOM 595 N LYS A 37 8.518 1.304 -4.914 1.00 0.00 N ATOM 596 CA LYS A 37 8.671 1.771 -6.297 1.00 0.00 C ATOM 597 C LYS A 37 7.344 2.297 -6.834 1.00 0.00 C ATOM 598 O LYS A 37 7.302 3.316 -7.523 1.00 0.00 O ATOM 599 CB LYS A 37 9.204 0.662 -7.212 1.00 0.00 C ATOM 600 CG LYS A 37 9.881 1.183 -8.469 1.00 0.00 C ATOM 601 CD LYS A 37 11.032 0.286 -8.896 1.00 0.00 C ATOM 602 CE LYS A 37 10.567 -0.807 -9.846 1.00 0.00 C ATOM 603 NZ LYS A 37 10.935 -2.164 -9.354 1.00 0.00 N ATOM 0 H LYS A 37 8.641 2.037 -4.215 1.00 0.00 H new ATOM 0 HA LYS A 37 9.400 2.581 -6.289 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.914 0.052 -6.654 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.378 0.010 -7.498 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.151 1.249 -9.276 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.252 2.193 -8.292 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.802 0.887 -9.380 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.488 -0.166 -8.015 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.486 -0.746 -9.968 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.008 -0.645 -10.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.600 -2.881 -10.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.969 -2.231 -9.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.493 -2.329 -8.427 1.00 0.00 H new ATOM 617 N THR A 38 6.264 1.598 -6.507 1.00 0.00 N ATOM 618 CA THR A 38 4.933 1.996 -6.944 1.00 0.00 C ATOM 619 C THR A 38 3.974 2.021 -5.759 1.00 0.00 C ATOM 620 O THR A 38 3.240 1.062 -5.526 1.00 0.00 O ATOM 621 CB THR A 38 4.416 1.037 -8.016 1.00 0.00 C ATOM 622 OG1 THR A 38 4.646 -0.309 -7.640 1.00 0.00 O ATOM 623 CG2 THR A 38 5.057 1.251 -9.370 1.00 0.00 C ATOM 0 H THR A 38 6.285 0.751 -5.939 1.00 0.00 H new ATOM 0 HA THR A 38 4.993 2.998 -7.370 1.00 0.00 H new ATOM 0 HB THR A 38 3.350 1.246 -8.099 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.290 -0.463 -6.740 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.645 0.538 -10.084 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.854 2.266 -9.712 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.134 1.104 -9.290 1.00 0.00 H new ATOM 631 N VAL A 39 3.996 3.123 -5.009 1.00 0.00 N ATOM 632 CA VAL A 39 3.131 3.275 -3.835 1.00 0.00 C ATOM 633 C VAL A 39 1.720 2.755 -4.100 1.00 0.00 C ATOM 634 O VAL A 39 1.183 1.971 -3.314 1.00 0.00 O ATOM 635 CB VAL A 39 3.056 4.746 -3.375 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.444 5.614 -4.456 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.275 4.861 -2.073 1.00 0.00 C ATOM 0 H VAL A 39 4.602 3.923 -5.192 1.00 0.00 H new ATOM 0 HA VAL A 39 3.580 2.678 -3.042 1.00 0.00 H new ATOM 0 HB VAL A 39 4.070 5.102 -3.192 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.400 6.647 -4.112 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.055 5.557 -5.357 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.436 5.263 -4.678 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.233 5.906 -1.765 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.263 4.486 -2.222 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.770 4.274 -1.299 1.00 0.00 H new ATOM 647 N GLU A 40 1.129 3.175 -5.216 1.00 0.00 N ATOM 648 CA GLU A 40 -0.212 2.723 -5.571 1.00 0.00 C ATOM 649 C GLU A 40 -0.228 1.205 -5.678 1.00 0.00 C ATOM 650 O GLU A 40 -1.153 0.548 -5.203 1.00 0.00 O ATOM 651 CB GLU A 40 -0.670 3.363 -6.887 1.00 0.00 C ATOM 652 CG GLU A 40 -1.769 4.392 -6.705 1.00 0.00 C ATOM 653 CD GLU A 40 -1.504 5.670 -7.478 1.00 0.00 C ATOM 654 OE1 GLU A 40 -0.511 6.360 -7.165 1.00 0.00 O ATOM 655 OE2 GLU A 40 -2.292 5.987 -8.397 1.00 0.00 O ATOM 0 H GLU A 40 1.552 3.820 -5.883 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.907 3.031 -4.790 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.185 3.837 -7.369 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.022 2.581 -7.560 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.718 3.966 -7.029 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.870 4.627 -5.645 1.00 0.00 H new ATOM 662 N GLY A 41 0.818 0.653 -6.284 1.00 0.00 N ATOM 663 CA GLY A 41 0.918 -0.785 -6.418 1.00 0.00 C ATOM 664 C GLY A 41 1.148 -1.464 -5.084 1.00 0.00 C ATOM 665 O GLY A 41 0.470 -2.429 -4.756 1.00 0.00 O ATOM 0 H GLY A 41 1.597 1.177 -6.684 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.004 -1.172 -6.869 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.736 -1.030 -7.095 1.00 0.00 H new ATOM 669 N VAL A 42 2.098 -0.951 -4.301 1.00 0.00 N ATOM 670 CA VAL A 42 2.392 -1.518 -2.985 1.00 0.00 C ATOM 671 C VAL A 42 1.098 -1.851 -2.245 1.00 0.00 C ATOM 672 O VAL A 42 0.982 -2.895 -1.600 1.00 0.00 O ATOM 673 CB VAL A 42 3.232 -0.544 -2.132 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.730 -1.226 -0.870 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.400 0.001 -2.939 1.00 0.00 C ATOM 0 H VAL A 42 2.674 -0.148 -4.554 1.00 0.00 H new ATOM 0 HA VAL A 42 2.967 -2.431 -3.142 1.00 0.00 H new ATOM 0 HB VAL A 42 2.594 0.290 -1.840 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.320 -0.521 -0.284 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.879 -1.566 -0.280 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.349 -2.082 -1.139 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.981 0.686 -2.321 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.035 -0.824 -3.262 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.022 0.532 -3.813 1.00 0.00 H new ATOM 685 N TRP A 43 0.121 -0.957 -2.362 1.00 0.00 N ATOM 686 CA TRP A 43 -1.173 -1.152 -1.721 1.00 0.00 C ATOM 687 C TRP A 43 -2.046 -2.118 -2.521 1.00 0.00 C ATOM 688 O TRP A 43 -2.840 -2.867 -1.949 1.00 0.00 O ATOM 689 CB TRP A 43 -1.893 0.188 -1.553 1.00 0.00 C ATOM 690 CG TRP A 43 -3.132 0.095 -0.716 1.00 0.00 C ATOM 691 CD1 TRP A 43 -4.421 0.045 -1.163 1.00 0.00 C ATOM 692 CD2 TRP A 43 -3.198 0.046 0.714 1.00 0.00 C ATOM 693 NE1 TRP A 43 -5.286 -0.035 -0.098 1.00 0.00 N ATOM 694 CE2 TRP A 43 -4.560 -0.036 1.064 1.00 0.00 C ATOM 695 CE3 TRP A 43 -2.241 0.062 1.731 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -4.984 -0.102 2.389 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -2.665 -0.003 3.045 1.00 0.00 C ATOM 698 CH2 TRP A 43 -4.025 -0.085 3.365 1.00 0.00 C ATOM 0 H TRP A 43 0.202 -0.091 -2.895 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.996 -1.587 -0.737 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.209 0.905 -1.099 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.156 0.577 -2.537 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.717 0.065 -2.201 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -6.303 -0.085 -0.162 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.189 0.124 1.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -6.033 -0.164 2.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.933 0.010 3.839 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -4.323 -0.136 4.402 1.00 0.00 H new ATOM 709 N THR A 44 -1.899 -2.102 -3.847 1.00 0.00 N ATOM 710 CA THR A 44 -2.686 -2.986 -4.705 1.00 0.00 C ATOM 711 C THR A 44 -2.100 -4.394 -4.724 1.00 0.00 C ATOM 712 O THR A 44 -2.810 -5.379 -4.521 1.00 0.00 O ATOM 713 CB THR A 44 -2.757 -2.431 -6.129 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.824 -1.017 -6.114 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.948 -2.939 -6.912 1.00 0.00 C ATOM 0 H THR A 44 -1.249 -1.493 -4.345 1.00 0.00 H new ATOM 0 HA THR A 44 -3.695 -3.037 -4.295 1.00 0.00 H new ATOM 0 HB THR A 44 -1.847 -2.778 -6.618 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.917 -0.647 -6.074 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.937 -2.506 -7.912 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.898 -4.025 -6.986 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.868 -2.652 -6.402 1.00 0.00 H new ATOM 723 N LEU A 45 -0.797 -4.477 -4.959 1.00 0.00 N ATOM 724 CA LEU A 45 -0.096 -5.753 -4.995 1.00 0.00 C ATOM 725 C LEU A 45 -0.299 -6.496 -3.684 1.00 0.00 C ATOM 726 O LEU A 45 -0.402 -7.720 -3.662 1.00 0.00 O ATOM 727 CB LEU A 45 1.398 -5.528 -5.255 1.00 0.00 C ATOM 728 CG LEU A 45 1.921 -6.046 -6.600 1.00 0.00 C ATOM 729 CD1 LEU A 45 0.935 -5.750 -7.725 1.00 0.00 C ATOM 730 CD2 LEU A 45 3.282 -5.445 -6.913 1.00 0.00 C ATOM 0 H LEU A 45 -0.200 -3.668 -5.129 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.503 -6.357 -5.806 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.602 -4.459 -5.193 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.964 -6.007 -4.456 1.00 0.00 H new ATOM 0 HG LEU A 45 2.029 -7.128 -6.523 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.333 -6.129 -8.666 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.017 -6.236 -7.512 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.784 -4.673 -7.802 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.636 -5.825 -7.871 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.198 -4.359 -6.962 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.989 -5.719 -6.130 1.00 0.00 H new ATOM 741 N LYS A 46 -0.366 -5.737 -2.594 1.00 0.00 N ATOM 742 CA LYS A 46 -0.572 -6.311 -1.273 1.00 0.00 C ATOM 743 C LYS A 46 -1.980 -6.890 -1.158 1.00 0.00 C ATOM 744 O LYS A 46 -2.157 -8.083 -0.920 1.00 0.00 O ATOM 745 CB LYS A 46 -0.347 -5.233 -0.202 1.00 0.00 C ATOM 746 CG LYS A 46 -0.936 -5.568 1.163 1.00 0.00 C ATOM 747 CD LYS A 46 -1.043 -4.329 2.039 1.00 0.00 C ATOM 748 CE LYS A 46 -2.355 -4.302 2.809 1.00 0.00 C ATOM 749 NZ LYS A 46 -3.332 -3.352 2.209 1.00 0.00 N ATOM 0 H LYS A 46 -0.280 -4.721 -2.602 1.00 0.00 H new ATOM 0 HA LYS A 46 0.143 -7.119 -1.120 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.725 -5.067 -0.091 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.780 -4.296 -0.551 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.923 -6.012 1.036 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.312 -6.313 1.658 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.208 -4.304 2.739 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.965 -3.436 1.419 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.786 -5.303 2.827 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.163 -4.019 3.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.117 -3.196 2.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.860 -2.447 2.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.703 -3.749 1.322 1.00 0.00 H new ATOM 763 N ASP A 47 -2.977 -6.032 -1.329 1.00 0.00 N ATOM 764 CA ASP A 47 -4.368 -6.462 -1.250 1.00 0.00 C ATOM 765 C ASP A 47 -4.644 -7.560 -2.271 1.00 0.00 C ATOM 766 O ASP A 47 -5.463 -8.452 -2.041 1.00 0.00 O ATOM 767 CB ASP A 47 -5.306 -5.276 -1.485 1.00 0.00 C ATOM 768 CG ASP A 47 -5.912 -4.753 -0.198 1.00 0.00 C ATOM 769 OD1 ASP A 47 -5.202 -4.044 0.547 1.00 0.00 O ATOM 770 OD2 ASP A 47 -7.096 -5.049 0.066 1.00 0.00 O ATOM 0 H ASP A 47 -2.850 -5.039 -1.522 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.550 -6.860 -0.252 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.756 -4.473 -1.977 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.105 -5.577 -2.163 1.00 0.00 H new ATOM 775 N GLU A 48 -3.949 -7.488 -3.401 1.00 0.00 N ATOM 776 CA GLU A 48 -4.108 -8.471 -4.463 1.00 0.00 C ATOM 777 C GLU A 48 -3.402 -9.777 -4.112 1.00 0.00 C ATOM 778 O GLU A 48 -4.010 -10.851 -4.146 1.00 0.00 O ATOM 779 CB GLU A 48 -3.563 -7.922 -5.783 1.00 0.00 C ATOM 780 CG GLU A 48 -4.126 -8.618 -7.010 1.00 0.00 C ATOM 781 CD GLU A 48 -3.088 -8.811 -8.098 1.00 0.00 C ATOM 782 OE1 GLU A 48 -2.938 -7.904 -8.944 1.00 0.00 O ATOM 783 OE2 GLU A 48 -2.426 -9.869 -8.105 1.00 0.00 O ATOM 0 H GLU A 48 -3.268 -6.756 -3.604 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.173 -8.675 -4.574 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.788 -6.857 -5.844 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.477 -8.019 -5.787 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.528 -9.589 -6.720 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.957 -8.034 -7.405 1.00 0.00 H new ATOM 790 N ILE A 49 -2.115 -9.688 -3.774 1.00 0.00 N ATOM 791 CA ILE A 49 -1.354 -10.881 -3.427 1.00 0.00 C ATOM 792 C ILE A 49 -1.997 -11.628 -2.267 1.00 0.00 C ATOM 793 O ILE A 49 -1.812 -12.831 -2.122 1.00 0.00 O ATOM 794 CB ILE A 49 0.126 -10.585 -3.096 1.00 0.00 C ATOM 795 CG1 ILE A 49 0.862 -11.901 -2.849 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.262 -9.665 -1.895 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.761 -12.875 -4.003 1.00 0.00 C ATOM 0 H ILE A 49 -1.588 -8.816 -3.734 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.370 -11.508 -4.318 1.00 0.00 H new ATOM 0 HB ILE A 49 0.572 -10.070 -3.947 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.913 -11.689 -2.654 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.459 -12.370 -1.951 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.318 -9.481 -1.695 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.238 -8.719 -2.103 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.196 -10.134 -1.024 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.306 -13.787 -3.759 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.286 -13.116 -4.185 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.190 -12.425 -4.898 1.00 0.00 H new ATOM 809 N LEU A 50 -2.768 -10.919 -1.451 1.00 0.00 N ATOM 810 CA LEU A 50 -3.444 -11.555 -0.331 1.00 0.00 C ATOM 811 C LEU A 50 -4.687 -12.277 -0.834 1.00 0.00 C ATOM 812 O LEU A 50 -5.039 -13.350 -0.348 1.00 0.00 O ATOM 813 CB LEU A 50 -3.818 -10.528 0.740 1.00 0.00 C ATOM 814 CG LEU A 50 -3.906 -11.087 2.158 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.550 -11.010 2.836 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.952 -10.333 2.966 1.00 0.00 C ATOM 0 H LEU A 50 -2.938 -9.917 -1.543 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.766 -12.277 0.125 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.082 -9.724 0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.779 -10.085 0.479 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.208 -12.133 2.102 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.625 -11.411 3.847 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.825 -11.592 2.267 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.225 -9.971 2.882 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.000 -10.746 3.974 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.681 -9.279 3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.925 -10.434 2.486 1.00 0.00 H new ATOM 828 N THR A 51 -5.339 -11.681 -1.830 1.00 0.00 N ATOM 829 CA THR A 51 -6.532 -12.270 -2.424 1.00 0.00 C ATOM 830 C THR A 51 -6.230 -13.653 -3.005 1.00 0.00 C ATOM 831 O THR A 51 -7.123 -14.492 -3.120 1.00 0.00 O ATOM 832 CB THR A 51 -7.084 -11.351 -3.516 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.566 -10.141 -2.960 1.00 0.00 O ATOM 834 CG2 THR A 51 -8.215 -11.970 -4.314 1.00 0.00 C ATOM 0 H THR A 51 -5.059 -10.790 -2.241 1.00 0.00 H new ATOM 0 HA THR A 51 -7.281 -12.385 -1.641 1.00 0.00 H new ATOM 0 HB THR A 51 -6.244 -11.172 -4.187 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.809 -9.589 -2.672 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.557 -11.263 -5.070 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.862 -12.879 -4.801 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.041 -12.214 -3.646 1.00 0.00 H new ATOM 842 N PHE A 52 -4.968 -13.887 -3.369 1.00 0.00 N ATOM 843 CA PHE A 52 -4.561 -15.170 -3.936 1.00 0.00 C ATOM 844 C PHE A 52 -4.142 -16.150 -2.835 1.00 0.00 C ATOM 845 O PHE A 52 -3.475 -17.151 -3.099 1.00 0.00 O ATOM 846 CB PHE A 52 -3.431 -14.945 -4.966 1.00 0.00 C ATOM 847 CG PHE A 52 -2.098 -15.573 -4.630 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.477 -15.324 -3.417 1.00 0.00 C ATOM 849 CD2 PHE A 52 -1.463 -16.402 -5.542 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.253 -15.887 -3.115 1.00 0.00 C ATOM 851 CE2 PHE A 52 -0.237 -16.970 -5.247 1.00 0.00 C ATOM 852 CZ PHE A 52 0.368 -16.712 -4.032 1.00 0.00 C ATOM 0 H PHE A 52 -4.214 -13.206 -3.281 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.410 -15.620 -4.451 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.761 -15.333 -5.930 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.285 -13.872 -5.088 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.958 -14.679 -2.696 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.931 -16.607 -6.494 1.00 0.00 H new ATOM 0 HE1 PHE A 52 0.217 -15.683 -2.164 1.00 0.00 H new ATOM 0 HE2 PHE A 52 0.247 -17.615 -5.966 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.325 -17.155 -3.800 1.00 0.00 H new