USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 359 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 13 LYS NZ :NH3+ 180:sc= 1.82 (180deg=1.82) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 46 LYS NZ :NH3+ -169:sc= 0.92 (180deg=0.837) USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 9 0.211 10.619 5.133 1.00 0.00 N ATOM 108 CA LEU A 9 0.591 9.805 3.984 1.00 0.00 C ATOM 109 C LEU A 9 1.637 8.765 4.368 1.00 0.00 C ATOM 110 O LEU A 9 1.536 7.600 3.987 1.00 0.00 O ATOM 111 CB LEU A 9 1.116 10.698 2.852 1.00 0.00 C ATOM 112 CG LEU A 9 1.603 9.950 1.605 1.00 0.00 C ATOM 113 CD1 LEU A 9 0.466 9.129 1.011 1.00 0.00 C ATOM 114 CD2 LEU A 9 2.133 10.951 0.588 1.00 0.00 C ATOM 0 HA LEU A 9 -0.296 9.276 3.635 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.325 11.387 2.557 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.937 11.302 3.238 1.00 0.00 H new ATOM 0 HG LEU A 9 2.408 9.268 1.880 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.822 8.602 0.126 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.116 8.406 1.748 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.354 9.791 0.734 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.479 10.420 -0.299 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.338 11.642 0.309 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.962 11.508 1.024 1.00 0.00 H new ATOM 126 N ALA A 10 2.641 9.195 5.123 1.00 0.00 N ATOM 127 CA ALA A 10 3.702 8.300 5.570 1.00 0.00 C ATOM 128 C ALA A 10 3.152 7.203 6.473 1.00 0.00 C ATOM 129 O ALA A 10 3.583 6.052 6.400 1.00 0.00 O ATOM 130 CB ALA A 10 4.792 9.084 6.286 1.00 0.00 C ATOM 0 H ALA A 10 2.743 10.159 5.439 1.00 0.00 H new ATOM 0 HA ALA A 10 4.135 7.824 4.690 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.576 8.401 6.613 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.215 9.823 5.606 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.367 9.590 7.153 1.00 0.00 H new ATOM 136 N GLU A 11 2.199 7.566 7.324 1.00 0.00 N ATOM 137 CA GLU A 11 1.545 6.602 8.200 1.00 0.00 C ATOM 138 C GLU A 11 0.685 5.629 7.404 1.00 0.00 C ATOM 139 O GLU A 11 0.637 4.436 7.708 1.00 0.00 O ATOM 140 CB GLU A 11 0.693 7.321 9.248 1.00 0.00 C ATOM 141 CG GLU A 11 1.494 8.063 10.309 1.00 0.00 C ATOM 142 CD GLU A 11 0.596 8.860 11.212 1.00 0.00 C ATOM 143 OE1 GLU A 11 -0.586 8.893 10.966 1.00 0.00 O ATOM 144 OE2 GLU A 11 1.072 9.345 12.213 1.00 0.00 O ATOM 0 H GLU A 11 1.862 8.523 7.426 1.00 0.00 H new ATOM 0 HA GLU A 11 2.323 6.032 8.708 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.039 8.031 8.742 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.051 6.590 9.740 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.067 7.349 10.900 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.212 8.727 9.828 1.00 0.00 H new ATOM 151 N ALA A 12 0.008 6.144 6.384 1.00 0.00 N ATOM 152 CA ALA A 12 -0.793 5.308 5.498 1.00 0.00 C ATOM 153 C ALA A 12 0.076 4.310 4.746 1.00 0.00 C ATOM 154 O ALA A 12 -0.290 3.144 4.594 1.00 0.00 O ATOM 155 CB ALA A 12 -1.577 6.173 4.521 1.00 0.00 C ATOM 0 H ALA A 12 -0.002 7.137 6.150 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.496 4.744 6.111 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.170 5.535 3.866 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.238 6.840 5.075 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.885 6.764 3.922 1.00 0.00 H new ATOM 161 N LYS A 13 1.230 4.773 4.277 1.00 0.00 N ATOM 162 CA LYS A 13 2.170 3.912 3.570 1.00 0.00 C ATOM 163 C LYS A 13 2.718 2.825 4.486 1.00 0.00 C ATOM 164 O LYS A 13 2.834 1.665 4.089 1.00 0.00 O ATOM 165 CB LYS A 13 3.319 4.737 2.988 1.00 0.00 C ATOM 166 CG LYS A 13 2.932 5.603 1.796 1.00 0.00 C ATOM 167 CD LYS A 13 4.119 6.404 1.286 1.00 0.00 C ATOM 168 CE LYS A 13 3.755 7.203 0.043 1.00 0.00 C ATOM 169 NZ LYS A 13 4.926 7.934 -0.512 1.00 0.00 N ATOM 0 H LYS A 13 1.537 5.741 4.374 1.00 0.00 H new ATOM 0 HA LYS A 13 1.631 3.430 2.754 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.723 5.378 3.771 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.119 4.061 2.686 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.546 4.972 0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.129 6.282 2.083 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.466 7.081 2.067 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.945 5.730 1.058 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.354 6.531 -0.716 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.966 7.914 0.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.635 8.465 -1.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.293 8.594 0.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.670 7.254 -0.770 1.00 0.00 H new ATOM 183 N GLU A 14 3.054 3.205 5.714 1.00 0.00 N ATOM 184 CA GLU A 14 3.601 2.266 6.685 1.00 0.00 C ATOM 185 C GLU A 14 2.628 1.125 6.956 1.00 0.00 C ATOM 186 O GLU A 14 3.002 -0.046 6.906 1.00 0.00 O ATOM 187 CB GLU A 14 3.945 2.985 7.990 1.00 0.00 C ATOM 188 CG GLU A 14 4.532 2.085 9.069 1.00 0.00 C ATOM 189 CD GLU A 14 4.819 2.856 10.327 1.00 0.00 C ATOM 190 OE1 GLU A 14 4.579 4.039 10.345 1.00 0.00 O ATOM 191 OE2 GLU A 14 5.173 2.244 11.307 1.00 0.00 O ATOM 0 H GLU A 14 2.957 4.159 6.061 1.00 0.00 H new ATOM 0 HA GLU A 14 4.513 1.843 6.263 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.655 3.783 7.774 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.043 3.457 8.379 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.837 1.274 9.287 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.451 1.627 8.703 1.00 0.00 H new ATOM 198 N LYS A 15 1.379 1.475 7.244 1.00 0.00 N ATOM 199 CA LYS A 15 0.366 0.485 7.587 1.00 0.00 C ATOM 200 C LYS A 15 -0.023 -0.349 6.373 1.00 0.00 C ATOM 201 O LYS A 15 -0.391 -1.516 6.502 1.00 0.00 O ATOM 202 CB LYS A 15 -0.871 1.166 8.176 1.00 0.00 C ATOM 203 CG LYS A 15 -0.658 1.773 9.557 1.00 0.00 C ATOM 204 CD LYS A 15 -1.926 2.440 10.069 1.00 0.00 C ATOM 205 CE LYS A 15 -1.710 3.061 11.441 1.00 0.00 C ATOM 206 NZ LYS A 15 -2.935 3.740 11.944 1.00 0.00 N ATOM 0 H LYS A 15 1.044 2.438 7.247 1.00 0.00 H new ATOM 0 HA LYS A 15 0.793 -0.182 8.336 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.198 1.951 7.494 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.679 0.437 8.234 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.347 0.995 10.254 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.149 2.505 9.515 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.244 3.209 9.365 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.729 1.705 10.123 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.409 2.286 12.146 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.892 3.780 11.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.745 4.149 12.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.208 4.496 11.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.709 3.049 12.018 1.00 0.00 H new ATOM 220 N ALA A 16 0.062 0.258 5.194 1.00 0.00 N ATOM 221 CA ALA A 16 -0.236 -0.442 3.950 1.00 0.00 C ATOM 222 C ALA A 16 0.768 -1.557 3.691 1.00 0.00 C ATOM 223 O ALA A 16 0.389 -2.688 3.382 1.00 0.00 O ATOM 224 CB ALA A 16 -0.259 0.536 2.785 1.00 0.00 C ATOM 0 H ALA A 16 0.335 1.233 5.074 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.222 -0.896 4.046 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.483 -0.001 1.863 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.025 1.292 2.959 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.714 1.019 2.696 1.00 0.00 H new ATOM 230 N ILE A 17 2.051 -1.234 3.820 1.00 0.00 N ATOM 231 CA ILE A 17 3.114 -2.197 3.556 1.00 0.00 C ATOM 232 C ILE A 17 3.290 -3.157 4.726 1.00 0.00 C ATOM 233 O ILE A 17 3.855 -4.240 4.573 1.00 0.00 O ATOM 234 CB ILE A 17 4.454 -1.495 3.274 1.00 0.00 C ATOM 235 CG1 ILE A 17 4.933 -0.739 4.516 1.00 0.00 C ATOM 236 CG2 ILE A 17 4.321 -0.549 2.091 1.00 0.00 C ATOM 237 CD1 ILE A 17 6.304 -0.121 4.364 1.00 0.00 C ATOM 0 H ILE A 17 2.380 -0.312 4.106 1.00 0.00 H new ATOM 0 HA ILE A 17 2.816 -2.759 2.671 1.00 0.00 H new ATOM 0 HB ILE A 17 5.196 -2.254 3.025 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.215 0.047 4.751 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.945 -1.424 5.364 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.278 -0.061 1.906 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.024 -1.112 1.206 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.566 0.205 2.312 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.574 0.397 5.284 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.035 -0.903 4.160 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.293 0.590 3.538 1.00 0.00 H new ATOM 249 N LYS A 18 2.802 -2.753 5.895 1.00 0.00 N ATOM 250 CA LYS A 18 2.789 -3.627 7.062 1.00 0.00 C ATOM 251 C LYS A 18 1.989 -4.894 6.793 1.00 0.00 C ATOM 252 O LYS A 18 2.484 -6.005 6.982 1.00 0.00 O ATOM 253 CB LYS A 18 2.218 -2.891 8.275 1.00 0.00 C ATOM 254 CG LYS A 18 2.171 -3.723 9.549 1.00 0.00 C ATOM 255 CD LYS A 18 1.634 -2.912 10.720 1.00 0.00 C ATOM 256 CE LYS A 18 1.545 -3.754 11.984 1.00 0.00 C ATOM 257 NZ LYS A 18 0.998 -2.979 13.131 1.00 0.00 N ATOM 0 H LYS A 18 2.410 -1.826 6.059 1.00 0.00 H new ATOM 0 HA LYS A 18 3.819 -3.914 7.275 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.817 -1.999 8.459 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.209 -2.553 8.038 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.541 -4.598 9.391 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.171 -4.088 9.785 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.282 -2.054 10.898 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.648 -2.521 10.472 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.912 -4.622 11.798 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.535 -4.130 12.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.954 -3.589 13.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.615 -2.165 13.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.042 -2.641 12.898 1.00 0.00 H new ATOM 271 N ASP A 19 0.748 -4.721 6.351 1.00 0.00 N ATOM 272 CA ASP A 19 -0.116 -5.851 6.029 1.00 0.00 C ATOM 273 C ASP A 19 0.436 -6.649 4.854 1.00 0.00 C ATOM 274 O ASP A 19 0.385 -7.879 4.848 1.00 0.00 O ATOM 275 CB ASP A 19 -1.535 -5.370 5.717 1.00 0.00 C ATOM 276 CG ASP A 19 -2.320 -4.897 6.933 1.00 0.00 C ATOM 277 OD1 ASP A 19 -1.876 -5.136 8.032 1.00 0.00 O ATOM 278 OD2 ASP A 19 -3.268 -4.170 6.758 1.00 0.00 O ATOM 0 H ASP A 19 0.317 -3.808 6.207 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.148 -6.505 6.901 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.479 -4.554 4.996 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.084 -6.181 5.238 1.00 0.00 H new ATOM 283 N LEU A 20 0.963 -5.942 3.860 1.00 0.00 N ATOM 284 CA LEU A 20 1.452 -6.577 2.643 1.00 0.00 C ATOM 285 C LEU A 20 2.682 -7.431 2.923 1.00 0.00 C ATOM 286 O LEU A 20 2.876 -8.480 2.307 1.00 0.00 O ATOM 287 CB LEU A 20 1.769 -5.517 1.582 1.00 0.00 C ATOM 288 CG LEU A 20 0.553 -4.762 1.028 1.00 0.00 C ATOM 289 CD1 LEU A 20 1.010 -3.646 0.099 1.00 0.00 C ATOM 290 CD2 LEU A 20 -0.359 -5.735 0.296 1.00 0.00 C ATOM 0 H LEU A 20 1.062 -4.927 3.874 1.00 0.00 H new ATOM 0 HA LEU A 20 0.667 -7.232 2.265 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.462 -4.793 2.011 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.286 -6.000 0.752 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.003 -4.313 1.851 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.140 -3.116 -0.289 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.643 -2.950 0.650 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.575 -4.071 -0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.223 -5.199 -0.097 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.187 -6.197 -0.527 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.696 -6.508 0.987 1.00 0.00 H new ATOM 302 N LYS A 21 3.512 -6.976 3.856 1.00 0.00 N ATOM 303 CA LYS A 21 4.677 -7.741 4.284 1.00 0.00 C ATOM 304 C LYS A 21 4.269 -8.941 5.129 1.00 0.00 C ATOM 305 O LYS A 21 4.926 -9.981 5.106 1.00 0.00 O ATOM 306 CB LYS A 21 5.644 -6.852 5.067 1.00 0.00 C ATOM 307 CG LYS A 21 6.437 -5.876 4.207 1.00 0.00 C ATOM 308 CD LYS A 21 7.365 -5.019 5.055 1.00 0.00 C ATOM 309 CE LYS A 21 8.155 -4.042 4.198 1.00 0.00 C ATOM 310 NZ LYS A 21 9.094 -3.223 5.009 1.00 0.00 N ATOM 0 H LYS A 21 3.399 -6.080 4.330 1.00 0.00 H new ATOM 0 HA LYS A 21 5.180 -8.109 3.390 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.080 -6.288 5.809 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.342 -7.487 5.612 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.021 -6.428 3.471 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.751 -5.235 3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.781 -4.469 5.793 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.053 -5.660 5.606 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.715 -4.593 3.442 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.465 -3.385 3.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.612 -2.571 4.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.559 -2.677 5.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.769 -3.848 5.495 1.00 0.00 H new ATOM 324 N ILE A 22 3.179 -8.790 5.875 1.00 0.00 N ATOM 325 CA ILE A 22 2.578 -9.909 6.591 1.00 0.00 C ATOM 326 C ILE A 22 2.053 -10.962 5.623 1.00 0.00 C ATOM 327 O ILE A 22 2.179 -12.162 5.870 1.00 0.00 O ATOM 328 CB ILE A 22 1.429 -9.445 7.504 1.00 0.00 C ATOM 329 CG1 ILE A 22 1.976 -8.627 8.677 1.00 0.00 C ATOM 330 CG2 ILE A 22 0.635 -10.640 8.008 1.00 0.00 C ATOM 331 CD1 ILE A 22 0.912 -7.885 9.452 1.00 0.00 C ATOM 0 H ILE A 22 2.693 -7.902 5.999 1.00 0.00 H new ATOM 0 HA ILE A 22 3.363 -10.346 7.208 1.00 0.00 H new ATOM 0 HB ILE A 22 0.760 -8.809 6.924 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.508 -9.294 9.356 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.704 -7.909 8.299 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.173 -10.294 8.652 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.217 -11.183 7.160 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.292 -11.301 8.573 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.376 -7.329 10.266 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.395 -7.192 8.788 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.196 -8.598 9.861 1.00 0.00 H new ATOM 343 N TYR A 23 1.463 -10.507 4.523 1.00 0.00 N ATOM 344 CA TYR A 23 0.991 -11.407 3.478 1.00 0.00 C ATOM 345 C TYR A 23 2.157 -12.005 2.699 1.00 0.00 C ATOM 346 O TYR A 23 2.049 -13.101 2.147 1.00 0.00 O ATOM 347 CB TYR A 23 0.046 -10.673 2.525 1.00 0.00 C ATOM 348 CG TYR A 23 -1.288 -10.312 3.143 1.00 0.00 C ATOM 349 CD1 TYR A 23 -2.104 -11.290 3.691 1.00 0.00 C ATOM 350 CD2 TYR A 23 -1.728 -8.997 3.172 1.00 0.00 C ATOM 351 CE1 TYR A 23 -3.323 -10.967 4.256 1.00 0.00 C ATOM 352 CE2 TYR A 23 -2.944 -8.662 3.734 1.00 0.00 C ATOM 353 CZ TYR A 23 -3.739 -9.652 4.276 1.00 0.00 C ATOM 354 OH TYR A 23 -4.953 -9.326 4.836 1.00 0.00 O ATOM 0 H TYR A 23 1.300 -9.518 4.332 1.00 0.00 H new ATOM 0 HA TYR A 23 0.448 -12.220 3.959 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.532 -9.762 2.176 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.128 -11.297 1.648 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.782 -12.321 3.676 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.108 -8.221 2.747 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.947 -11.740 4.680 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.271 -7.633 3.749 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.095 -8.359 4.770 1.00 0.00 H new ATOM 364 N GLY A 24 3.269 -11.281 2.659 1.00 0.00 N ATOM 365 CA GLY A 24 4.513 -11.816 2.120 1.00 0.00 C ATOM 366 C GLY A 24 4.671 -11.466 0.646 1.00 0.00 C ATOM 367 O GLY A 24 5.264 -12.223 -0.122 1.00 0.00 O ATOM 0 H GLY A 24 3.334 -10.320 2.994 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.357 -11.418 2.683 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.530 -12.899 2.243 1.00 0.00 H new ATOM 371 N ILE A 25 4.139 -10.312 0.258 1.00 0.00 N ATOM 372 CA ILE A 25 4.296 -9.817 -1.105 1.00 0.00 C ATOM 373 C ILE A 25 5.732 -9.384 -1.372 1.00 0.00 C ATOM 374 O ILE A 25 6.438 -8.948 -0.463 1.00 0.00 O ATOM 375 CB ILE A 25 3.351 -8.634 -1.388 1.00 0.00 C ATOM 376 CG1 ILE A 25 3.121 -8.484 -2.894 1.00 0.00 C ATOM 377 CG2 ILE A 25 3.917 -7.350 -0.802 1.00 0.00 C ATOM 378 CD1 ILE A 25 2.328 -9.615 -3.507 1.00 0.00 C ATOM 0 H ILE A 25 3.595 -9.702 0.868 1.00 0.00 H new ATOM 0 HA ILE A 25 4.040 -10.641 -1.771 1.00 0.00 H new ATOM 0 HB ILE A 25 2.391 -8.834 -0.912 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.600 -7.545 -3.080 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.087 -8.417 -3.394 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.237 -6.524 -1.011 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.032 -7.462 0.276 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.888 -7.143 -1.251 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.207 -9.437 -4.576 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.857 -10.555 -3.354 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.347 -9.669 -3.035 1.00 0.00 H new ATOM 390 N GLY A 26 6.158 -9.505 -2.624 1.00 0.00 N ATOM 391 CA GLY A 26 7.515 -9.140 -3.011 1.00 0.00 C ATOM 392 C GLY A 26 7.752 -7.644 -2.843 1.00 0.00 C ATOM 393 O GLY A 26 6.807 -6.858 -2.794 1.00 0.00 O ATOM 0 H GLY A 26 5.582 -9.854 -3.390 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.231 -9.695 -2.404 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.689 -9.424 -4.049 1.00 0.00 H new ATOM 397 N GLU A 27 9.021 -7.258 -2.754 1.00 0.00 N ATOM 398 CA GLU A 27 9.382 -5.870 -2.490 1.00 0.00 C ATOM 399 C GLU A 27 8.953 -4.962 -3.635 1.00 0.00 C ATOM 400 O GLU A 27 8.703 -3.772 -3.437 1.00 0.00 O ATOM 401 CB GLU A 27 10.889 -5.744 -2.256 1.00 0.00 C ATOM 402 CG GLU A 27 11.371 -6.337 -0.939 1.00 0.00 C ATOM 403 CD GLU A 27 12.866 -6.240 -0.812 1.00 0.00 C ATOM 404 OE1 GLU A 27 13.494 -5.794 -1.742 1.00 0.00 O ATOM 405 OE2 GLU A 27 13.370 -6.504 0.253 1.00 0.00 O ATOM 0 H GLU A 27 9.817 -7.887 -2.861 1.00 0.00 H new ATOM 0 HA GLU A 27 8.856 -5.554 -1.589 1.00 0.00 H new ATOM 0 HB2 GLU A 27 11.414 -6.235 -3.076 1.00 0.00 H new ATOM 0 HB3 GLU A 27 11.163 -4.689 -2.288 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.898 -5.814 -0.108 1.00 0.00 H new ATOM 0 HG3 GLU A 27 11.065 -7.381 -0.874 1.00 0.00 H new ATOM 412 N HIS A 28 8.869 -5.529 -4.834 1.00 0.00 N ATOM 413 CA HIS A 28 8.380 -4.796 -5.995 1.00 0.00 C ATOM 414 C HIS A 28 7.059 -4.100 -5.692 1.00 0.00 C ATOM 415 O HIS A 28 6.848 -2.951 -6.080 1.00 0.00 O ATOM 416 CB HIS A 28 8.215 -5.733 -7.197 1.00 0.00 C ATOM 417 CG HIS A 28 7.534 -5.096 -8.368 1.00 0.00 C ATOM 418 ND1 HIS A 28 8.178 -4.221 -9.218 1.00 0.00 N ATOM 419 CD2 HIS A 28 6.266 -5.204 -8.830 1.00 0.00 C ATOM 420 CE1 HIS A 28 7.336 -3.820 -10.153 1.00 0.00 C ATOM 421 NE2 HIS A 28 6.170 -4.402 -9.940 1.00 0.00 N ATOM 0 H HIS A 28 9.134 -6.495 -5.027 1.00 0.00 H new ATOM 0 HA HIS A 28 9.120 -4.035 -6.240 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.198 -6.087 -7.508 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.644 -6.609 -6.888 1.00 0.00 H new ATOM 0 HD2 HIS A 28 5.478 -5.808 -8.405 1.00 0.00 H new ATOM 0 HE1 HIS A 28 7.562 -3.133 -10.955 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.333 -4.276 -10.509 1.00 0.00 H new ATOM 428 N TYR A 29 6.172 -4.803 -4.997 1.00 0.00 N ATOM 429 CA TYR A 29 4.839 -4.288 -4.712 1.00 0.00 C ATOM 430 C TYR A 29 4.849 -3.376 -3.492 1.00 0.00 C ATOM 431 O TYR A 29 4.022 -2.473 -3.372 1.00 0.00 O ATOM 432 CB TYR A 29 3.853 -5.438 -4.500 1.00 0.00 C ATOM 433 CG TYR A 29 3.614 -6.277 -5.736 1.00 0.00 C ATOM 434 CD1 TYR A 29 2.700 -5.879 -6.701 1.00 0.00 C ATOM 435 CD2 TYR A 29 4.301 -7.466 -5.934 1.00 0.00 C ATOM 436 CE1 TYR A 29 2.478 -6.640 -7.831 1.00 0.00 C ATOM 437 CE2 TYR A 29 4.088 -8.236 -7.061 1.00 0.00 C ATOM 438 CZ TYR A 29 3.174 -7.819 -8.008 1.00 0.00 C ATOM 439 OH TYR A 29 2.956 -8.582 -9.132 1.00 0.00 O ATOM 0 H TYR A 29 6.353 -5.733 -4.620 1.00 0.00 H new ATOM 0 HA TYR A 29 4.519 -3.702 -5.573 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.226 -6.081 -3.703 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.901 -5.029 -4.161 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.153 -4.958 -6.566 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.015 -7.795 -5.194 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.764 -6.315 -8.573 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.633 -9.158 -7.200 1.00 0.00 H new ATOM 0 HH TYR A 29 3.526 -9.378 -9.102 1.00 0.00 H new ATOM 449 N ILE A 30 5.790 -3.620 -2.586 1.00 0.00 N ATOM 450 CA ILE A 30 6.011 -2.731 -1.451 1.00 0.00 C ATOM 451 C ILE A 30 6.495 -1.362 -1.911 1.00 0.00 C ATOM 452 O ILE A 30 6.149 -0.340 -1.318 1.00 0.00 O ATOM 453 CB ILE A 30 7.032 -3.322 -0.462 1.00 0.00 C ATOM 454 CG1 ILE A 30 6.499 -4.623 0.144 1.00 0.00 C ATOM 455 CG2 ILE A 30 7.355 -2.316 0.632 1.00 0.00 C ATOM 456 CD1 ILE A 30 5.187 -4.463 0.876 1.00 0.00 C ATOM 0 H ILE A 30 6.413 -4.427 -2.616 1.00 0.00 H new ATOM 0 HA ILE A 30 5.052 -2.622 -0.945 1.00 0.00 H new ATOM 0 HB ILE A 30 7.950 -3.547 -1.005 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.373 -5.358 -0.651 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.242 -5.023 0.834 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.078 -2.749 1.323 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.775 -1.415 0.185 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.444 -2.062 1.173 1.00 0.00 H new ATOM 0 HD11 ILE A 30 4.874 -5.427 1.277 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.311 -3.753 1.694 1.00 0.00 H new ATOM 0 HD13 ILE A 30 4.428 -4.093 0.186 1.00 0.00 H new ATOM 468 N LYS A 31 7.299 -1.348 -2.969 1.00 0.00 N ATOM 469 CA LYS A 31 7.822 -0.102 -3.517 1.00 0.00 C ATOM 470 C LYS A 31 6.706 0.751 -4.106 1.00 0.00 C ATOM 471 O LYS A 31 6.751 1.980 -4.043 1.00 0.00 O ATOM 472 CB LYS A 31 8.882 -0.390 -4.582 1.00 0.00 C ATOM 473 CG LYS A 31 10.200 -0.916 -4.030 1.00 0.00 C ATOM 474 CD LYS A 31 11.185 -1.224 -5.149 1.00 0.00 C ATOM 475 CE LYS A 31 12.492 -1.774 -4.601 1.00 0.00 C ATOM 476 NZ LYS A 31 13.463 -2.087 -5.685 1.00 0.00 N ATOM 0 H LYS A 31 7.603 -2.186 -3.464 1.00 0.00 H new ATOM 0 HA LYS A 31 8.282 0.455 -2.701 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.482 -1.117 -5.289 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.076 0.525 -5.142 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.633 -0.179 -3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.018 -1.817 -3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.744 -1.946 -5.836 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.382 -0.318 -5.722 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.933 -1.048 -3.918 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.292 -2.676 -4.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.340 -2.459 -5.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.053 -2.799 -6.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.675 -1.222 -6.222 1.00 0.00 H new ATOM 490 N LEU A 32 5.704 0.093 -4.680 1.00 0.00 N ATOM 491 CA LEU A 32 4.562 0.790 -5.260 1.00 0.00 C ATOM 492 C LEU A 32 3.907 1.713 -4.243 1.00 0.00 C ATOM 493 O LEU A 32 3.587 2.863 -4.548 1.00 0.00 O ATOM 494 CB LEU A 32 3.542 -0.222 -5.799 1.00 0.00 C ATOM 495 CG LEU A 32 3.997 -1.015 -7.029 1.00 0.00 C ATOM 496 CD1 LEU A 32 2.972 -2.090 -7.366 1.00 0.00 C ATOM 497 CD2 LEU A 32 4.191 -0.068 -8.203 1.00 0.00 C ATOM 0 H LEU A 32 5.660 -0.923 -4.756 1.00 0.00 H new ATOM 0 HA LEU A 32 4.922 1.403 -6.086 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.297 -0.925 -5.003 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.624 0.310 -6.049 1.00 0.00 H new ATOM 0 HG LEU A 32 4.947 -1.505 -6.814 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.304 -2.648 -8.241 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.867 -2.770 -6.521 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.010 -1.622 -7.577 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.515 -0.633 -9.077 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.250 0.435 -8.424 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.948 0.674 -7.950 1.00 0.00 H new ATOM 509 N ILE A 33 3.707 1.206 -3.031 1.00 0.00 N ATOM 510 CA ILE A 33 3.131 1.999 -1.953 1.00 0.00 C ATOM 511 C ILE A 33 4.052 3.147 -1.561 1.00 0.00 C ATOM 512 O ILE A 33 3.602 4.275 -1.356 1.00 0.00 O ATOM 513 CB ILE A 33 2.843 1.138 -0.709 1.00 0.00 C ATOM 514 CG1 ILE A 33 1.788 0.074 -1.029 1.00 0.00 C ATOM 515 CG2 ILE A 33 2.387 2.012 0.449 1.00 0.00 C ATOM 516 CD1 ILE A 33 0.450 0.646 -1.439 1.00 0.00 C ATOM 0 H ILE A 33 3.936 0.247 -2.771 1.00 0.00 H new ATOM 0 HA ILE A 33 2.191 2.403 -2.329 1.00 0.00 H new ATOM 0 HB ILE A 33 3.764 0.633 -0.416 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.161 -0.564 -1.830 1.00 0.00 H new ATOM 0 HG13 ILE A 33 1.649 -0.561 -0.154 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.188 1.387 1.320 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.168 2.733 0.690 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.478 2.543 0.168 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.244 -0.167 -1.649 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.054 1.261 -0.631 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.574 1.257 -2.333 1.00 0.00 H new ATOM 528 N GLU A 34 5.344 2.854 -1.459 1.00 0.00 N ATOM 529 CA GLU A 34 6.327 3.853 -1.054 1.00 0.00 C ATOM 530 C GLU A 34 6.429 4.973 -2.082 1.00 0.00 C ATOM 531 O GLU A 34 6.777 6.105 -1.748 1.00 0.00 O ATOM 532 CB GLU A 34 7.696 3.203 -0.847 1.00 0.00 C ATOM 533 CG GLU A 34 7.784 2.297 0.373 1.00 0.00 C ATOM 534 CD GLU A 34 9.128 1.629 0.462 1.00 0.00 C ATOM 535 OE1 GLU A 34 9.920 1.810 -0.431 1.00 0.00 O ATOM 536 OE2 GLU A 34 9.405 1.029 1.473 1.00 0.00 O ATOM 0 H GLU A 34 5.735 1.932 -1.651 1.00 0.00 H new ATOM 0 HA GLU A 34 5.994 4.286 -0.111 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.947 2.622 -1.735 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.447 3.988 -0.757 1.00 0.00 H new ATOM 0 HG2 GLU A 34 7.605 2.881 1.276 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.002 1.540 0.323 1.00 0.00 H new ATOM 543 N LYS A 35 6.124 4.649 -3.334 1.00 0.00 N ATOM 544 CA LYS A 35 6.260 5.604 -4.427 1.00 0.00 C ATOM 545 C LYS A 35 4.942 6.318 -4.701 1.00 0.00 C ATOM 546 O LYS A 35 4.833 7.097 -5.648 1.00 0.00 O ATOM 547 CB LYS A 35 6.751 4.903 -5.694 1.00 0.00 C ATOM 548 CG LYS A 35 8.173 4.364 -5.604 1.00 0.00 C ATOM 549 CD LYS A 35 8.587 3.677 -6.896 1.00 0.00 C ATOM 550 CE LYS A 35 9.996 3.111 -6.796 1.00 0.00 C ATOM 551 NZ LYS A 35 10.436 2.484 -8.072 1.00 0.00 N ATOM 0 H LYS A 35 5.781 3.731 -3.617 1.00 0.00 H new ATOM 0 HA LYS A 35 6.997 6.350 -4.128 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.076 4.078 -5.923 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.693 5.603 -6.528 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.861 5.181 -5.388 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.245 3.659 -4.776 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.886 2.874 -7.124 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.536 4.388 -7.721 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.689 3.908 -6.526 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.034 2.371 -5.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.401 2.111 -7.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.790 1.707 -8.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.425 3.196 -8.830 1.00 0.00 H new ATOM 565 N ALA A 36 3.944 6.049 -3.867 1.00 0.00 N ATOM 566 CA ALA A 36 2.647 6.703 -3.988 1.00 0.00 C ATOM 567 C ALA A 36 2.745 8.188 -3.664 1.00 0.00 C ATOM 568 O ALA A 36 3.640 8.615 -2.934 1.00 0.00 O ATOM 569 CB ALA A 36 1.626 6.026 -3.085 1.00 0.00 C ATOM 0 H ALA A 36 4.009 5.381 -3.099 1.00 0.00 H new ATOM 0 HA ALA A 36 2.317 6.608 -5.023 1.00 0.00 H new ATOM 0 HB1 ALA A 36 0.663 6.526 -3.186 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.524 4.979 -3.372 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.959 6.087 -2.049 1.00 0.00 H new ATOM 575 N LYS A 37 1.821 8.970 -4.210 1.00 0.00 N ATOM 576 CA LYS A 37 1.821 10.414 -4.008 1.00 0.00 C ATOM 577 C LYS A 37 0.608 10.858 -3.201 1.00 0.00 C ATOM 578 O LYS A 37 0.473 12.033 -2.860 1.00 0.00 O ATOM 579 CB LYS A 37 1.854 11.143 -5.352 1.00 0.00 C ATOM 580 CG LYS A 37 3.125 10.916 -6.159 1.00 0.00 C ATOM 581 CD LYS A 37 3.103 11.707 -7.460 1.00 0.00 C ATOM 582 CE LYS A 37 4.352 11.445 -8.288 1.00 0.00 C ATOM 583 NZ LYS A 37 4.329 12.187 -9.579 1.00 0.00 N ATOM 0 H LYS A 37 1.061 8.627 -4.797 1.00 0.00 H new ATOM 0 HA LYS A 37 2.718 10.671 -3.444 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.998 10.823 -5.947 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.737 12.212 -5.175 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.992 11.210 -5.567 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.234 9.854 -6.378 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.218 11.437 -8.037 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.027 12.772 -7.239 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.234 11.737 -7.717 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.439 10.377 -8.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.197 11.981 -10.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.502 11.890 -10.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.272 13.208 -9.391 1.00 0.00 H new ATOM 597 N GLN A 38 -0.273 9.911 -2.898 1.00 0.00 N ATOM 598 CA GLN A 38 -1.534 10.221 -2.233 1.00 0.00 C ATOM 599 C GLN A 38 -2.059 9.019 -1.460 1.00 0.00 C ATOM 600 O GLN A 38 -1.890 7.874 -1.882 1.00 0.00 O ATOM 601 CB GLN A 38 -2.580 10.677 -3.254 1.00 0.00 C ATOM 602 CG GLN A 38 -3.866 11.197 -2.636 1.00 0.00 C ATOM 603 CD GLN A 38 -4.822 11.753 -3.675 1.00 0.00 C ATOM 604 OE1 GLN A 38 -4.568 11.673 -4.879 1.00 0.00 O ATOM 605 NE2 GLN A 38 -5.928 12.326 -3.212 1.00 0.00 N ATOM 0 H GLN A 38 -0.137 8.921 -3.102 1.00 0.00 H new ATOM 0 HA GLN A 38 -1.346 11.030 -1.527 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.147 11.460 -3.877 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.818 9.841 -3.912 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.356 10.391 -2.090 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.629 11.975 -1.911 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.097 12.370 -2.207 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -6.608 12.722 -3.862 1.00 0.00 H new ATOM 614 N VAL A 39 -2.698 9.284 -0.325 1.00 0.00 N ATOM 615 CA VAL A 39 -3.262 8.224 0.502 1.00 0.00 C ATOM 616 C VAL A 39 -4.251 7.377 -0.287 1.00 0.00 C ATOM 617 O VAL A 39 -4.307 6.158 -0.125 1.00 0.00 O ATOM 618 CB VAL A 39 -3.970 8.795 1.746 1.00 0.00 C ATOM 619 CG1 VAL A 39 -4.720 7.696 2.483 1.00 0.00 C ATOM 620 CG2 VAL A 39 -2.964 9.463 2.671 1.00 0.00 C ATOM 0 H VAL A 39 -2.838 10.225 0.043 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.428 7.599 0.823 1.00 0.00 H new ATOM 0 HB VAL A 39 -4.690 9.545 1.419 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.214 8.117 3.359 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.467 7.258 1.821 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.018 6.925 2.798 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.481 9.861 3.544 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.222 8.731 2.991 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.467 10.276 2.142 1.00 0.00 H new ATOM 630 N ALA A 40 -5.031 8.029 -1.143 1.00 0.00 N ATOM 631 CA ALA A 40 -5.934 7.325 -2.046 1.00 0.00 C ATOM 632 C ALA A 40 -5.175 6.351 -2.937 1.00 0.00 C ATOM 633 O ALA A 40 -5.621 5.226 -3.166 1.00 0.00 O ATOM 634 CB ALA A 40 -6.720 8.319 -2.889 1.00 0.00 C ATOM 0 H ALA A 40 -5.056 9.045 -1.230 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.633 6.748 -1.441 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.390 7.779 -3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.304 8.967 -2.236 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.029 8.923 -3.477 1.00 0.00 H new ATOM 640 N ALA A 41 -4.025 6.790 -3.440 1.00 0.00 N ATOM 641 CA ALA A 41 -3.170 5.935 -4.255 1.00 0.00 C ATOM 642 C ALA A 41 -2.622 4.769 -3.445 1.00 0.00 C ATOM 643 O ALA A 41 -2.487 3.656 -3.952 1.00 0.00 O ATOM 644 CB ALA A 41 -2.033 6.746 -4.859 1.00 0.00 C ATOM 0 H ALA A 41 -3.664 7.733 -3.297 1.00 0.00 H new ATOM 0 HA ALA A 41 -3.776 5.524 -5.063 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.403 6.094 -5.465 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.444 7.538 -5.485 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.437 7.187 -4.060 1.00 0.00 H new ATOM 650 N VAL A 42 -2.306 5.031 -2.180 1.00 0.00 N ATOM 651 CA VAL A 42 -1.842 3.986 -1.275 1.00 0.00 C ATOM 652 C VAL A 42 -2.893 2.896 -1.106 1.00 0.00 C ATOM 653 O VAL A 42 -2.579 1.706 -1.146 1.00 0.00 O ATOM 654 CB VAL A 42 -1.484 4.557 0.110 1.00 0.00 C ATOM 655 CG1 VAL A 42 -1.238 3.431 1.103 1.00 0.00 C ATOM 656 CG2 VAL A 42 -0.262 5.458 0.015 1.00 0.00 C ATOM 0 H VAL A 42 -2.363 5.958 -1.759 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.947 3.557 -1.725 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.325 5.152 0.465 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.986 3.853 2.076 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.138 2.822 1.193 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.413 2.810 0.752 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.023 5.853 1.003 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.585 4.884 -0.361 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.471 6.284 -0.665 1.00 0.00 H new ATOM 666 N GLU A 43 -4.142 3.309 -0.918 1.00 0.00 N ATOM 667 CA GLU A 43 -5.242 2.368 -0.739 1.00 0.00 C ATOM 668 C GLU A 43 -5.525 1.600 -2.023 1.00 0.00 C ATOM 669 O GLU A 43 -5.723 0.386 -2.002 1.00 0.00 O ATOM 670 CB GLU A 43 -6.503 3.100 -0.275 1.00 0.00 C ATOM 671 CG GLU A 43 -6.423 3.652 1.142 1.00 0.00 C ATOM 672 CD GLU A 43 -7.633 4.481 1.474 1.00 0.00 C ATOM 673 OE1 GLU A 43 -8.457 4.667 0.610 1.00 0.00 O ATOM 674 OE2 GLU A 43 -7.791 4.834 2.618 1.00 0.00 O ATOM 0 H GLU A 43 -4.418 4.290 -0.886 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.946 1.652 0.028 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.705 3.922 -0.962 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.350 2.416 -0.339 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.338 2.829 1.851 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.524 4.259 1.248 1.00 0.00 H new ATOM 681 N ASP A 44 -5.544 2.316 -3.143 1.00 0.00 N ATOM 682 CA ASP A 44 -5.823 1.706 -4.438 1.00 0.00 C ATOM 683 C ASP A 44 -4.738 0.708 -4.822 1.00 0.00 C ATOM 684 O ASP A 44 -5.031 -0.383 -5.311 1.00 0.00 O ATOM 685 CB ASP A 44 -5.956 2.781 -5.519 1.00 0.00 C ATOM 686 CG ASP A 44 -7.243 3.592 -5.446 1.00 0.00 C ATOM 687 OD1 ASP A 44 -8.134 3.192 -4.735 1.00 0.00 O ATOM 688 OD2 ASP A 44 -7.267 4.678 -5.973 1.00 0.00 O ATOM 0 H ASP A 44 -5.369 3.320 -3.180 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.767 1.168 -4.356 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -5.108 3.461 -5.444 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -5.897 2.304 -6.497 1.00 0.00 H new ATOM 693 N LEU A 45 -3.485 1.088 -4.598 1.00 0.00 N ATOM 694 CA LEU A 45 -2.356 0.207 -4.873 1.00 0.00 C ATOM 695 C LEU A 45 -2.398 -1.033 -3.991 1.00 0.00 C ATOM 696 O LEU A 45 -2.221 -2.153 -4.471 1.00 0.00 O ATOM 697 CB LEU A 45 -1.036 0.962 -4.673 1.00 0.00 C ATOM 698 CG LEU A 45 -0.698 1.988 -5.762 1.00 0.00 C ATOM 699 CD1 LEU A 45 0.487 2.839 -5.327 1.00 0.00 C ATOM 700 CD2 LEU A 45 -0.395 1.266 -7.066 1.00 0.00 C ATOM 0 H LEU A 45 -3.225 2.002 -4.226 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.424 -0.119 -5.911 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.072 1.475 -3.712 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.225 0.235 -4.617 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.552 2.647 -5.918 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.720 3.564 -6.107 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.239 3.364 -4.405 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.352 2.198 -5.158 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.155 1.996 -7.839 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.454 0.597 -6.923 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.266 0.687 -7.372 1.00 0.00 H new ATOM 712 N LYS A 46 -2.632 -0.827 -2.699 1.00 0.00 N ATOM 713 CA LYS A 46 -2.695 -1.929 -1.747 1.00 0.00 C ATOM 714 C LYS A 46 -3.705 -2.982 -2.189 1.00 0.00 C ATOM 715 O LYS A 46 -3.446 -4.181 -2.094 1.00 0.00 O ATOM 716 CB LYS A 46 -3.052 -1.412 -0.352 1.00 0.00 C ATOM 717 CG LYS A 46 -3.049 -2.480 0.734 1.00 0.00 C ATOM 718 CD LYS A 46 -3.382 -1.886 2.095 1.00 0.00 C ATOM 719 CE LYS A 46 -3.303 -2.935 3.193 1.00 0.00 C ATOM 720 NZ LYS A 46 -3.682 -2.382 4.521 1.00 0.00 N ATOM 0 H LYS A 46 -2.781 0.094 -2.287 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.710 -2.395 -1.711 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.346 -0.629 -0.076 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.040 -0.952 -0.390 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.774 -3.256 0.486 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.071 -2.959 0.773 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.692 -1.072 2.317 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.384 -1.457 2.071 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.961 -3.768 2.946 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.289 -3.333 3.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.439 -3.067 5.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.167 -1.494 4.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.705 -2.198 4.541 1.00 0.00 H new ATOM 734 N ASP A 47 -4.855 -2.524 -2.671 1.00 0.00 N ATOM 735 CA ASP A 47 -5.896 -3.425 -3.153 1.00 0.00 C ATOM 736 C ASP A 47 -5.437 -4.182 -4.393 1.00 0.00 C ATOM 737 O ASP A 47 -5.614 -5.396 -4.492 1.00 0.00 O ATOM 738 CB ASP A 47 -7.179 -2.649 -3.457 1.00 0.00 C ATOM 739 CG ASP A 47 -7.932 -2.170 -2.223 1.00 0.00 C ATOM 740 OD1 ASP A 47 -7.618 -2.623 -1.148 1.00 0.00 O ATOM 741 OD2 ASP A 47 -8.702 -1.247 -2.341 1.00 0.00 O ATOM 0 H ASP A 47 -5.090 -1.534 -2.738 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.100 -4.150 -2.365 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.929 -1.785 -4.073 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.841 -3.282 -4.048 1.00 0.00 H new ATOM 746 N GLU A 48 -4.847 -3.458 -5.338 1.00 0.00 N ATOM 747 CA GLU A 48 -4.346 -4.064 -6.567 1.00 0.00 C ATOM 748 C GLU A 48 -3.204 -5.028 -6.280 1.00 0.00 C ATOM 749 O GLU A 48 -3.016 -6.014 -6.993 1.00 0.00 O ATOM 750 CB GLU A 48 -3.889 -2.982 -7.548 1.00 0.00 C ATOM 751 CG GLU A 48 -5.015 -2.130 -8.115 1.00 0.00 C ATOM 752 CD GLU A 48 -6.033 -2.975 -8.829 1.00 0.00 C ATOM 753 OE1 GLU A 48 -5.644 -3.781 -9.640 1.00 0.00 O ATOM 754 OE2 GLU A 48 -7.189 -2.895 -8.485 1.00 0.00 O ATOM 0 H GLU A 48 -4.704 -2.450 -5.277 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.162 -4.629 -7.018 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.175 -2.330 -7.044 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.359 -3.458 -8.373 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.498 -1.579 -7.308 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.604 -1.392 -8.804 1.00 0.00 H new ATOM 761 N ILE A 49 -2.439 -4.738 -5.232 1.00 0.00 N ATOM 762 CA ILE A 49 -1.355 -5.616 -4.809 1.00 0.00 C ATOM 763 C ILE A 49 -1.893 -6.913 -4.220 1.00 0.00 C ATOM 764 O ILE A 49 -1.337 -7.988 -4.447 1.00 0.00 O ATOM 765 CB ILE A 49 -0.446 -4.931 -3.772 1.00 0.00 C ATOM 766 CG1 ILE A 49 0.332 -3.781 -4.420 1.00 0.00 C ATOM 767 CG2 ILE A 49 0.508 -5.940 -3.152 1.00 0.00 C ATOM 768 CD1 ILE A 49 0.973 -2.842 -3.426 1.00 0.00 C ATOM 0 H ILE A 49 -2.550 -3.901 -4.660 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.769 -5.842 -5.700 1.00 0.00 H new ATOM 0 HB ILE A 49 -1.072 -4.520 -2.980 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.107 -4.197 -5.065 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.344 -3.213 -5.059 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.143 -5.439 -2.421 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.064 -6.725 -2.658 1.00 0.00 H new ATOM 0 HG23 ILE A 49 1.130 -6.380 -3.932 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.505 -2.055 -3.960 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.202 -2.397 -2.797 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.675 -3.396 -2.803 1.00 0.00 H new ATOM 780 N LEU A 50 -2.980 -6.807 -3.462 1.00 0.00 N ATOM 781 CA LEU A 50 -3.634 -7.980 -2.893 1.00 0.00 C ATOM 782 C LEU A 50 -4.301 -8.818 -3.978 1.00 0.00 C ATOM 783 O LEU A 50 -4.469 -10.028 -3.824 1.00 0.00 O ATOM 784 CB LEU A 50 -4.664 -7.552 -1.840 1.00 0.00 C ATOM 785 CG LEU A 50 -4.074 -6.969 -0.549 1.00 0.00 C ATOM 786 CD1 LEU A 50 -5.188 -6.430 0.337 1.00 0.00 C ATOM 787 CD2 LEU A 50 -3.280 -8.046 0.178 1.00 0.00 C ATOM 0 H LEU A 50 -3.427 -5.920 -3.228 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.872 -8.595 -2.414 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -5.328 -6.810 -2.285 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -5.277 -8.416 -1.583 1.00 0.00 H new ATOM 0 HG LEU A 50 -3.405 -6.144 -0.794 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.759 -6.018 1.251 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -5.729 -5.647 -0.195 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -5.875 -7.238 0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.861 -7.632 1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.938 -8.880 0.424 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.472 -8.398 -0.464 1.00 0.00 H new