USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 335 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 15 HIS : no HE2:sc= 1.21 K(o=1.2,f=-3.7!) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 82:sc= 0.728 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -150:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -0.314 USER MOD Single : A 44 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.53) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.42 USER MOD Single : A 53 GLN : amide:sc= -0.0727 K(o=-0.073,f=-2.3!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.856 3.899 10.645 1.00 0.00 N ATOM 78 CA GLU A 5 1.395 3.683 10.924 1.00 0.00 C ATOM 79 C GLU A 5 0.634 3.416 9.612 1.00 0.00 C ATOM 80 O GLU A 5 0.002 2.391 9.454 1.00 0.00 O ATOM 81 CB GLU A 5 0.820 4.940 11.615 1.00 0.00 C ATOM 82 CG GLU A 5 0.945 4.819 13.143 1.00 0.00 C ATOM 83 CD GLU A 5 0.285 6.030 13.804 1.00 0.00 C ATOM 84 OE1 GLU A 5 0.459 7.125 13.296 1.00 0.00 O ATOM 85 OE2 GLU A 5 -0.384 5.841 14.806 1.00 0.00 O ATOM 0 HA GLU A 5 1.278 2.817 11.576 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.351 5.827 11.270 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.227 5.067 11.339 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.470 3.900 13.486 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.995 4.762 13.430 1.00 0.00 H new ATOM 92 N GLU A 6 0.676 4.329 8.680 1.00 0.00 N ATOM 93 CA GLU A 6 -0.066 4.113 7.397 1.00 0.00 C ATOM 94 C GLU A 6 0.426 2.819 6.745 1.00 0.00 C ATOM 95 O GLU A 6 -0.338 2.075 6.163 1.00 0.00 O ATOM 96 CB GLU A 6 0.168 5.284 6.429 1.00 0.00 C ATOM 97 CG GLU A 6 -0.427 6.597 6.992 1.00 0.00 C ATOM 98 CD GLU A 6 -0.905 7.493 5.844 1.00 0.00 C ATOM 99 OE1 GLU A 6 -1.892 7.143 5.217 1.00 0.00 O ATOM 100 OE2 GLU A 6 -0.277 8.513 5.612 1.00 0.00 O ATOM 0 H GLU A 6 1.187 5.210 8.747 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.132 4.047 7.616 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.237 5.410 6.256 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.286 5.059 5.464 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.259 6.372 7.659 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.323 7.121 7.584 1.00 0.00 H new ATOM 107 N LEU A 7 1.697 2.548 6.843 1.00 0.00 N ATOM 108 CA LEU A 7 2.249 1.305 6.237 1.00 0.00 C ATOM 109 C LEU A 7 1.410 0.110 6.702 1.00 0.00 C ATOM 110 O LEU A 7 0.912 -0.661 5.906 1.00 0.00 O ATOM 111 CB LEU A 7 3.703 1.137 6.706 1.00 0.00 C ATOM 112 CG LEU A 7 4.225 -0.272 6.390 1.00 0.00 C ATOM 113 CD1 LEU A 7 4.001 -0.590 4.912 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.723 -0.330 6.700 1.00 0.00 C ATOM 0 H LEU A 7 2.380 3.137 7.319 1.00 0.00 H new ATOM 0 HA LEU A 7 2.219 1.363 5.149 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.334 1.880 6.218 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.766 1.320 7.779 1.00 0.00 H new ATOM 0 HG LEU A 7 3.690 -1.002 6.997 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.374 -1.591 4.695 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.936 -0.543 4.687 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.534 0.137 4.299 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.102 -1.328 6.478 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.250 0.403 6.088 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.885 -0.106 7.754 1.00 0.00 H new ATOM 126 N ALA A 8 1.258 -0.048 7.989 1.00 0.00 N ATOM 127 CA ALA A 8 0.460 -1.193 8.516 1.00 0.00 C ATOM 128 C ALA A 8 -0.932 -1.199 7.877 1.00 0.00 C ATOM 129 O ALA A 8 -1.498 -2.241 7.613 1.00 0.00 O ATOM 130 CB ALA A 8 0.322 -1.056 10.033 1.00 0.00 C ATOM 0 H ALA A 8 1.653 0.568 8.700 1.00 0.00 H new ATOM 0 HA ALA A 8 0.968 -2.127 8.274 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.261 -1.891 10.422 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.311 -1.060 10.490 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.183 -0.120 10.269 1.00 0.00 H new ATOM 136 N ALA A 9 -1.492 -0.046 7.633 1.00 0.00 N ATOM 137 CA ALA A 9 -2.849 0.008 7.021 1.00 0.00 C ATOM 138 C ALA A 9 -2.793 -0.498 5.577 1.00 0.00 C ATOM 139 O ALA A 9 -3.756 -1.025 5.057 1.00 0.00 O ATOM 140 CB ALA A 9 -3.353 1.453 7.033 1.00 0.00 C ATOM 0 H ALA A 9 -1.068 0.861 7.831 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.526 -0.624 7.595 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.346 1.496 6.586 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.402 1.813 8.061 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.670 2.081 6.461 1.00 0.00 H new ATOM 146 N ALA A 10 -1.676 -0.340 4.921 1.00 0.00 N ATOM 147 CA ALA A 10 -1.568 -0.809 3.511 1.00 0.00 C ATOM 148 C ALA A 10 -1.515 -2.339 3.476 1.00 0.00 C ATOM 149 O ALA A 10 -2.159 -2.975 2.663 1.00 0.00 O ATOM 150 CB ALA A 10 -0.295 -0.239 2.881 1.00 0.00 C ATOM 0 H ALA A 10 -0.834 0.093 5.300 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.438 -0.467 2.950 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.215 -0.581 1.849 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.336 0.850 2.900 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.574 -0.579 3.445 1.00 0.00 H new ATOM 156 N ARG A 11 -0.754 -2.938 4.351 1.00 0.00 N ATOM 157 CA ARG A 11 -0.666 -4.424 4.364 1.00 0.00 C ATOM 158 C ARG A 11 -2.066 -5.001 4.587 1.00 0.00 C ATOM 159 O ARG A 11 -2.399 -6.062 4.097 1.00 0.00 O ATOM 160 CB ARG A 11 0.260 -4.878 5.500 1.00 0.00 C ATOM 161 CG ARG A 11 1.725 -4.694 5.084 1.00 0.00 C ATOM 162 CD ARG A 11 2.653 -5.259 6.173 1.00 0.00 C ATOM 163 NE ARG A 11 3.946 -4.502 6.177 1.00 0.00 N ATOM 164 CZ ARG A 11 4.630 -4.319 5.079 1.00 0.00 C ATOM 165 NH1 ARG A 11 4.304 -4.945 3.982 1.00 0.00 N ATOM 166 NH2 ARG A 11 5.683 -3.548 5.094 1.00 0.00 N ATOM 0 H ARG A 11 -0.191 -2.463 5.056 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.265 -4.776 3.414 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.054 -4.301 6.402 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.070 -5.924 5.740 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.910 -5.201 4.137 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.937 -3.637 4.926 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.173 -5.183 7.149 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.841 -6.317 5.991 1.00 0.00 H new ATOM 0 HE ARG A 11 4.299 -4.122 7.055 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.509 -5.584 3.976 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.844 -4.796 3.130 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.969 -3.092 5.960 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.220 -3.402 4.239 1.00 0.00 H new ATOM 180 N ALA A 12 -2.886 -4.307 5.330 1.00 0.00 N ATOM 181 CA ALA A 12 -4.263 -4.808 5.594 1.00 0.00 C ATOM 182 C ALA A 12 -5.070 -4.809 4.294 1.00 0.00 C ATOM 183 O ALA A 12 -5.826 -5.723 4.026 1.00 0.00 O ATOM 184 CB ALA A 12 -4.948 -3.899 6.617 1.00 0.00 C ATOM 0 H ALA A 12 -2.660 -3.413 5.766 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.208 -5.824 5.986 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.956 -4.265 6.811 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.377 -3.900 7.545 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.000 -2.884 6.224 1.00 0.00 H new ATOM 190 N ALA A 13 -4.924 -3.795 3.485 1.00 0.00 N ATOM 191 CA ALA A 13 -5.693 -3.751 2.211 1.00 0.00 C ATOM 192 C ALA A 13 -5.364 -4.993 1.373 1.00 0.00 C ATOM 193 O ALA A 13 -6.209 -5.522 0.678 1.00 0.00 O ATOM 194 CB ALA A 13 -5.334 -2.477 1.433 1.00 0.00 C ATOM 0 H ALA A 13 -4.308 -2.999 3.651 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.761 -3.741 2.429 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.899 -2.448 0.501 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.581 -1.602 2.034 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.267 -2.475 1.211 1.00 0.00 H new ATOM 200 N LEU A 14 -4.148 -5.470 1.440 1.00 0.00 N ATOM 201 CA LEU A 14 -3.782 -6.685 0.652 1.00 0.00 C ATOM 202 C LEU A 14 -4.518 -7.898 1.236 1.00 0.00 C ATOM 203 O LEU A 14 -4.901 -8.804 0.524 1.00 0.00 O ATOM 204 CB LEU A 14 -2.252 -6.896 0.717 1.00 0.00 C ATOM 205 CG LEU A 14 -1.858 -8.299 0.213 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.312 -8.483 -1.234 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.335 -8.441 0.280 1.00 0.00 C ATOM 0 H LEU A 14 -3.396 -5.073 2.003 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.073 -6.560 -0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.752 -6.137 0.115 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.908 -6.766 1.743 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.337 -9.053 0.837 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.029 -9.477 -1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.395 -8.373 -1.292 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.836 -7.730 -1.863 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.046 -9.430 -0.074 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.129 -7.681 -0.348 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.003 -8.313 1.310 1.00 0.00 H new ATOM 219 N HIS A 15 -4.711 -7.923 2.527 1.00 0.00 N ATOM 220 CA HIS A 15 -5.411 -9.077 3.160 1.00 0.00 C ATOM 221 C HIS A 15 -6.911 -8.985 2.928 1.00 0.00 C ATOM 222 O HIS A 15 -7.570 -9.978 2.706 1.00 0.00 O ATOM 223 CB HIS A 15 -5.125 -9.078 4.667 1.00 0.00 C ATOM 224 CG HIS A 15 -3.729 -9.582 4.916 1.00 0.00 C ATOM 225 ND1 HIS A 15 -2.618 -8.757 4.831 1.00 0.00 N ATOM 226 CD2 HIS A 15 -3.249 -10.824 5.248 1.00 0.00 C ATOM 227 CE1 HIS A 15 -1.536 -9.506 5.106 1.00 0.00 C ATOM 228 NE2 HIS A 15 -1.864 -10.775 5.368 1.00 0.00 N ATOM 0 H HIS A 15 -4.413 -7.191 3.172 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.045 -10.000 2.711 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.236 -8.071 5.069 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.848 -9.709 5.184 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -2.621 -7.763 4.602 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.855 -11.706 5.394 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.524 -9.128 5.114 1.00 0.00 H new ATOM 236 N ASP A 16 -7.471 -7.820 3.010 1.00 0.00 N ATOM 237 CA ASP A 16 -8.940 -7.708 2.832 1.00 0.00 C ATOM 238 C ASP A 16 -9.335 -7.822 1.352 1.00 0.00 C ATOM 239 O ASP A 16 -10.418 -8.271 1.033 1.00 0.00 O ATOM 240 CB ASP A 16 -9.415 -6.368 3.399 1.00 0.00 C ATOM 241 CG ASP A 16 -10.941 -6.296 3.340 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.577 -7.234 3.794 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.449 -5.306 2.842 1.00 0.00 O ATOM 0 H ASP A 16 -6.981 -6.944 3.191 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.418 -8.529 3.367 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.076 -6.257 4.429 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.980 -5.546 2.830 1.00 0.00 H new ATOM 248 N LEU A 17 -8.490 -7.412 0.443 1.00 0.00 N ATOM 249 CA LEU A 17 -8.872 -7.503 -1.007 1.00 0.00 C ATOM 250 C LEU A 17 -8.700 -8.937 -1.531 1.00 0.00 C ATOM 251 O LEU A 17 -9.392 -9.345 -2.443 1.00 0.00 O ATOM 252 CB LEU A 17 -8.014 -6.551 -1.867 1.00 0.00 C ATOM 253 CG LEU A 17 -8.480 -5.097 -1.702 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.504 -4.182 -2.451 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.906 -4.912 -2.274 1.00 0.00 C ATOM 0 H LEU A 17 -7.566 -7.024 0.631 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.920 -7.212 -1.083 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.967 -6.637 -1.578 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.080 -6.842 -2.915 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.500 -4.844 -0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.822 -3.145 -2.343 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.503 -4.300 -2.036 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.492 -4.450 -3.508 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.217 -3.875 -2.147 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.908 -5.164 -3.334 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.598 -5.566 -1.744 1.00 0.00 H new ATOM 267 N MET A 18 -7.779 -9.700 -0.992 1.00 0.00 N ATOM 268 CA MET A 18 -7.562 -11.097 -1.498 1.00 0.00 C ATOM 269 C MET A 18 -8.197 -12.117 -0.552 1.00 0.00 C ATOM 270 O MET A 18 -8.137 -13.308 -0.791 1.00 0.00 O ATOM 271 CB MET A 18 -6.054 -11.354 -1.618 1.00 0.00 C ATOM 272 CG MET A 18 -5.787 -12.834 -1.917 1.00 0.00 C ATOM 273 SD MET A 18 -4.170 -13.003 -2.713 1.00 0.00 S ATOM 274 CE MET A 18 -4.726 -12.737 -4.414 1.00 0.00 C ATOM 0 H MET A 18 -7.168 -9.418 -0.225 1.00 0.00 H new ATOM 0 HA MET A 18 -8.033 -11.204 -2.475 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.635 -10.735 -2.411 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.555 -11.067 -0.692 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.813 -13.413 -0.994 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.567 -13.232 -2.565 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.873 -12.799 -5.090 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.457 -13.500 -4.681 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.184 -11.751 -4.497 1.00 0.00 H new ATOM 284 N THR A 19 -8.812 -11.674 0.511 1.00 0.00 N ATOM 285 CA THR A 19 -9.456 -12.635 1.458 1.00 0.00 C ATOM 286 C THR A 19 -10.949 -12.756 1.130 1.00 0.00 C ATOM 287 O THR A 19 -11.586 -13.736 1.460 1.00 0.00 O ATOM 288 CB THR A 19 -9.283 -12.134 2.895 1.00 0.00 C ATOM 289 OG1 THR A 19 -7.912 -12.223 3.261 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.113 -12.995 3.843 1.00 0.00 C ATOM 0 H THR A 19 -8.897 -10.690 0.766 1.00 0.00 H new ATOM 0 HA THR A 19 -8.984 -13.613 1.358 1.00 0.00 H new ATOM 0 HB THR A 19 -9.617 -11.098 2.960 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.430 -11.442 2.917 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.988 -12.636 4.865 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.165 -12.934 3.563 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.780 -14.031 3.779 1.00 0.00 H new ATOM 298 N GLY A 20 -11.514 -11.772 0.482 1.00 0.00 N ATOM 299 CA GLY A 20 -12.965 -11.849 0.140 1.00 0.00 C ATOM 300 C GLY A 20 -13.470 -10.477 -0.311 1.00 0.00 C ATOM 301 O GLY A 20 -13.859 -10.293 -1.448 1.00 0.00 O ATOM 0 H GLY A 20 -11.038 -10.923 0.176 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.122 -12.582 -0.652 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.534 -12.188 1.006 1.00 0.00 H new ATOM 305 N LYS A 21 -13.475 -9.513 0.571 1.00 0.00 N ATOM 306 CA LYS A 21 -13.961 -8.151 0.195 1.00 0.00 C ATOM 307 C LYS A 21 -13.344 -7.742 -1.147 1.00 0.00 C ATOM 308 O LYS A 21 -12.155 -7.861 -1.356 1.00 0.00 O ATOM 309 CB LYS A 21 -13.548 -7.146 1.275 1.00 0.00 C ATOM 310 CG LYS A 21 -14.499 -7.237 2.472 1.00 0.00 C ATOM 311 CD LYS A 21 -14.487 -8.658 3.039 1.00 0.00 C ATOM 312 CE LYS A 21 -15.135 -8.661 4.425 1.00 0.00 C ATOM 313 NZ LYS A 21 -15.155 -10.051 4.961 1.00 0.00 N ATOM 0 H LYS A 21 -13.163 -9.609 1.537 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.047 -8.163 0.107 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.526 -7.346 1.597 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.561 -6.136 0.866 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.198 -6.526 3.242 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.510 -6.967 2.166 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.026 -9.331 2.373 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.463 -9.026 3.104 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.580 -8.008 5.099 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.150 -8.269 4.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.595 -10.053 5.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.702 -10.662 4.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.181 -10.409 5.033 1.00 0.00 H new ATOM 327 N ARG A 22 -14.149 -7.268 -2.058 1.00 0.00 N ATOM 328 CA ARG A 22 -13.622 -6.856 -3.395 1.00 0.00 C ATOM 329 C ARG A 22 -13.307 -5.356 -3.401 1.00 0.00 C ATOM 330 O ARG A 22 -12.666 -4.861 -4.307 1.00 0.00 O ATOM 331 CB ARG A 22 -14.677 -7.152 -4.463 1.00 0.00 C ATOM 332 CG ARG A 22 -15.253 -8.551 -4.240 1.00 0.00 C ATOM 333 CD ARG A 22 -16.198 -8.903 -5.388 1.00 0.00 C ATOM 334 NE ARG A 22 -15.433 -8.943 -6.666 1.00 0.00 N ATOM 335 CZ ARG A 22 -15.953 -9.506 -7.722 1.00 0.00 C ATOM 336 NH1 ARG A 22 -17.144 -10.036 -7.658 1.00 0.00 N ATOM 337 NH2 ARG A 22 -15.283 -9.540 -8.842 1.00 0.00 N ATOM 0 H ARG A 22 -15.154 -7.147 -1.935 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.709 -7.412 -3.605 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -15.473 -6.409 -4.418 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.233 -7.084 -5.456 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.447 -9.282 -4.181 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.787 -8.589 -3.291 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.668 -9.869 -5.203 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.998 -8.166 -5.454 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.502 -8.530 -6.715 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.667 -10.010 -6.783 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -17.551 -10.476 -8.483 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.352 -9.126 -8.892 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -15.690 -9.980 -9.667 1.00 0.00 H new ATOM 351 N VAL A 23 -13.773 -4.625 -2.413 1.00 0.00 N ATOM 352 CA VAL A 23 -13.525 -3.140 -2.372 1.00 0.00 C ATOM 353 C VAL A 23 -12.786 -2.739 -1.085 1.00 0.00 C ATOM 354 O VAL A 23 -12.966 -3.324 -0.037 1.00 0.00 O ATOM 355 CB VAL A 23 -14.879 -2.400 -2.459 1.00 0.00 C ATOM 356 CG1 VAL A 23 -15.584 -2.377 -1.095 1.00 0.00 C ATOM 357 CG2 VAL A 23 -14.647 -0.958 -2.923 1.00 0.00 C ATOM 0 H VAL A 23 -14.316 -4.991 -1.631 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.896 -2.863 -3.218 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.510 -2.930 -3.172 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.534 -1.850 -1.185 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -15.766 -3.399 -0.762 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -14.953 -1.865 -0.368 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -15.603 -0.437 -2.984 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -14.000 -0.446 -2.211 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.173 -0.963 -3.905 1.00 0.00 H new ATOM 367 N ALA A 24 -11.965 -1.722 -1.174 1.00 0.00 N ATOM 368 CA ALA A 24 -11.207 -1.231 0.017 1.00 0.00 C ATOM 369 C ALA A 24 -10.976 0.274 -0.154 1.00 0.00 C ATOM 370 O ALA A 24 -10.925 0.773 -1.261 1.00 0.00 O ATOM 371 CB ALA A 24 -9.856 -1.950 0.111 1.00 0.00 C ATOM 0 H ALA A 24 -11.786 -1.204 -2.034 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.771 -1.430 0.928 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.310 -1.586 0.982 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.021 -3.023 0.208 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.275 -1.752 -0.790 1.00 0.00 H new ATOM 377 N THR A 25 -10.848 1.005 0.925 1.00 0.00 N ATOM 378 CA THR A 25 -10.633 2.485 0.814 1.00 0.00 C ATOM 379 C THR A 25 -9.597 2.943 1.847 1.00 0.00 C ATOM 380 O THR A 25 -9.537 2.434 2.949 1.00 0.00 O ATOM 381 CB THR A 25 -11.955 3.210 1.091 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.455 2.805 2.358 1.00 0.00 O ATOM 383 CG2 THR A 25 -12.981 2.871 0.006 1.00 0.00 C ATOM 0 H THR A 25 -10.883 0.644 1.878 1.00 0.00 H new ATOM 0 HA THR A 25 -10.276 2.718 -0.189 1.00 0.00 H new ATOM 0 HB THR A 25 -11.780 4.286 1.088 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.300 3.268 2.540 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.916 3.392 0.214 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.600 3.184 -0.966 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.159 1.796 -0.003 1.00 0.00 H new ATOM 391 N VAL A 26 -8.796 3.921 1.506 1.00 0.00 N ATOM 392 CA VAL A 26 -7.776 4.444 2.470 1.00 0.00 C ATOM 393 C VAL A 26 -7.600 5.944 2.231 1.00 0.00 C ATOM 394 O VAL A 26 -8.103 6.491 1.269 1.00 0.00 O ATOM 395 CB VAL A 26 -6.432 3.731 2.269 1.00 0.00 C ATOM 396 CG1 VAL A 26 -6.493 2.331 2.884 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.119 3.622 0.778 1.00 0.00 C ATOM 0 H VAL A 26 -8.804 4.383 0.597 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.115 4.261 3.490 1.00 0.00 H new ATOM 0 HB VAL A 26 -5.647 4.307 2.759 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.537 1.828 2.739 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.703 2.411 3.951 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -7.283 1.755 2.401 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.164 3.115 0.643 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.905 3.053 0.282 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.064 4.620 0.344 1.00 0.00 H new ATOM 529 N GLU A 34 -10.496 4.481 -4.354 1.00 0.00 N ATOM 530 CA GLU A 34 -10.943 3.056 -4.227 1.00 0.00 C ATOM 531 C GLU A 34 -9.987 2.136 -5.000 1.00 0.00 C ATOM 532 O GLU A 34 -9.316 2.549 -5.924 1.00 0.00 O ATOM 533 CB GLU A 34 -12.362 2.914 -4.807 1.00 0.00 C ATOM 534 CG GLU A 34 -13.229 4.116 -4.392 1.00 0.00 C ATOM 535 CD GLU A 34 -14.712 3.729 -4.437 1.00 0.00 C ATOM 536 OE1 GLU A 34 -15.085 2.999 -5.342 1.00 0.00 O ATOM 537 OE2 GLU A 34 -15.445 4.167 -3.566 1.00 0.00 O ATOM 0 HA GLU A 34 -10.942 2.773 -3.174 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.314 2.849 -5.894 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.817 1.989 -4.453 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.959 4.441 -3.387 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.043 4.957 -5.059 1.00 0.00 H new ATOM 544 N PHE A 35 -9.933 0.885 -4.621 1.00 0.00 N ATOM 545 CA PHE A 35 -9.042 -0.097 -5.313 1.00 0.00 C ATOM 546 C PHE A 35 -9.803 -1.416 -5.461 1.00 0.00 C ATOM 547 O PHE A 35 -10.444 -1.874 -4.537 1.00 0.00 O ATOM 548 CB PHE A 35 -7.787 -0.321 -4.459 1.00 0.00 C ATOM 549 CG PHE A 35 -6.775 0.777 -4.720 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.187 0.890 -5.983 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.415 1.669 -3.700 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.243 1.892 -6.232 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.467 2.671 -3.949 1.00 0.00 C ATOM 554 CZ PHE A 35 -4.882 2.783 -5.216 1.00 0.00 C ATOM 0 H PHE A 35 -10.476 0.496 -3.850 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.749 0.277 -6.294 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.055 -0.336 -3.402 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.349 -1.292 -4.690 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.462 0.202 -6.769 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.868 1.584 -2.723 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.792 1.978 -7.210 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.188 3.357 -3.163 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.153 3.556 -5.409 1.00 0.00 H new ATOM 564 N THR A 36 -9.735 -2.026 -6.618 1.00 0.00 N ATOM 565 CA THR A 36 -10.450 -3.322 -6.846 1.00 0.00 C ATOM 566 C THR A 36 -9.431 -4.411 -7.173 1.00 0.00 C ATOM 567 O THR A 36 -8.364 -4.144 -7.687 1.00 0.00 O ATOM 568 CB THR A 36 -11.417 -3.164 -8.024 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.769 -2.460 -9.074 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.651 -2.385 -7.570 1.00 0.00 C ATOM 0 H THR A 36 -9.211 -1.680 -7.421 1.00 0.00 H new ATOM 0 HA THR A 36 -11.005 -3.598 -5.949 1.00 0.00 H new ATOM 0 HB THR A 36 -11.722 -4.148 -8.380 1.00 0.00 H new ATOM 0 HG1 THR A 36 -11.385 -2.359 -9.829 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.339 -2.273 -8.408 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.146 -2.926 -6.764 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.349 -1.400 -7.214 1.00 0.00 H new ATOM 578 N ALA A 37 -9.752 -5.638 -6.876 1.00 0.00 N ATOM 579 CA ALA A 37 -8.803 -6.747 -7.165 1.00 0.00 C ATOM 580 C ALA A 37 -8.228 -6.609 -8.585 1.00 0.00 C ATOM 581 O ALA A 37 -7.218 -7.205 -8.906 1.00 0.00 O ATOM 582 CB ALA A 37 -9.535 -8.085 -7.044 1.00 0.00 C ATOM 0 H ALA A 37 -10.632 -5.921 -6.445 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.983 -6.703 -6.448 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.842 -8.899 -7.255 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.927 -8.195 -6.033 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.358 -8.115 -7.758 1.00 0.00 H new ATOM 588 N THR A 38 -8.859 -5.851 -9.444 1.00 0.00 N ATOM 589 CA THR A 38 -8.339 -5.713 -10.832 1.00 0.00 C ATOM 590 C THR A 38 -7.047 -4.891 -10.844 1.00 0.00 C ATOM 591 O THR A 38 -6.252 -5.007 -11.757 1.00 0.00 O ATOM 592 CB THR A 38 -9.392 -5.015 -11.698 1.00 0.00 C ATOM 593 OG1 THR A 38 -10.668 -5.580 -11.435 1.00 0.00 O ATOM 594 CG2 THR A 38 -9.045 -5.203 -13.176 1.00 0.00 C ATOM 0 H THR A 38 -9.709 -5.324 -9.243 1.00 0.00 H new ATOM 0 HA THR A 38 -8.126 -6.706 -11.228 1.00 0.00 H new ATOM 0 HB THR A 38 -9.409 -3.951 -11.463 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.344 -5.133 -11.987 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.795 -4.706 -13.792 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.065 -4.770 -13.378 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.028 -6.267 -13.413 1.00 0.00 H new ATOM 602 N SER A 39 -6.822 -4.058 -9.849 1.00 0.00 N ATOM 603 CA SER A 39 -5.569 -3.229 -9.821 1.00 0.00 C ATOM 604 C SER A 39 -4.671 -3.681 -8.665 1.00 0.00 C ATOM 605 O SER A 39 -3.754 -2.990 -8.272 1.00 0.00 O ATOM 606 CB SER A 39 -5.937 -1.756 -9.641 1.00 0.00 C ATOM 607 OG SER A 39 -6.549 -1.574 -8.371 1.00 0.00 O ATOM 0 H SER A 39 -7.450 -3.917 -9.058 1.00 0.00 H new ATOM 0 HA SER A 39 -5.032 -3.357 -10.761 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.045 -1.135 -9.719 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.616 -1.440 -10.433 1.00 0.00 H new ATOM 0 HG SER A 39 -7.186 -0.831 -8.418 1.00 0.00 H new ATOM 613 N VAL A 40 -4.921 -4.840 -8.124 1.00 0.00 N ATOM 614 CA VAL A 40 -4.080 -5.345 -6.999 1.00 0.00 C ATOM 615 C VAL A 40 -2.593 -5.220 -7.374 1.00 0.00 C ATOM 616 O VAL A 40 -1.714 -5.363 -6.541 1.00 0.00 O ATOM 617 CB VAL A 40 -4.459 -6.817 -6.715 1.00 0.00 C ATOM 618 CG1 VAL A 40 -4.089 -7.706 -7.905 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.738 -7.333 -5.465 1.00 0.00 C ATOM 0 H VAL A 40 -5.675 -5.464 -8.413 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.255 -4.756 -6.099 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.536 -6.856 -6.551 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.363 -8.738 -7.687 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.625 -7.368 -8.792 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.016 -7.646 -8.084 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -4.020 -8.370 -5.285 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.660 -7.271 -5.615 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.021 -6.726 -4.605 1.00 0.00 H new ATOM 629 N SER A 41 -2.303 -4.946 -8.622 1.00 0.00 N ATOM 630 CA SER A 41 -0.880 -4.817 -9.049 1.00 0.00 C ATOM 631 C SER A 41 -0.356 -3.407 -8.761 1.00 0.00 C ATOM 632 O SER A 41 0.678 -3.237 -8.142 1.00 0.00 O ATOM 633 CB SER A 41 -0.777 -5.096 -10.549 1.00 0.00 C ATOM 634 OG SER A 41 -1.513 -4.109 -11.260 1.00 0.00 O ATOM 0 H SER A 41 -2.992 -4.807 -9.361 1.00 0.00 H new ATOM 0 HA SER A 41 -0.280 -5.535 -8.491 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.267 -5.084 -10.862 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.166 -6.089 -10.774 1.00 0.00 H new ATOM 0 HG SER A 41 -1.448 -4.283 -12.222 1.00 0.00 H new ATOM 640 N ASP A 42 -1.042 -2.390 -9.211 1.00 0.00 N ATOM 641 CA ASP A 42 -0.547 -1.008 -8.960 1.00 0.00 C ATOM 642 C ASP A 42 -0.439 -0.766 -7.453 1.00 0.00 C ATOM 643 O ASP A 42 0.331 0.061 -7.008 1.00 0.00 O ATOM 644 CB ASP A 42 -1.484 0.023 -9.600 1.00 0.00 C ATOM 645 CG ASP A 42 -2.851 0.005 -8.912 1.00 0.00 C ATOM 646 OD1 ASP A 42 -3.025 -0.775 -7.994 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.705 0.776 -9.319 1.00 0.00 O ATOM 0 H ASP A 42 -1.914 -2.456 -9.736 1.00 0.00 H new ATOM 0 HA ASP A 42 0.439 -0.898 -9.411 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.045 1.018 -9.524 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.602 -0.194 -10.662 1.00 0.00 H new ATOM 652 N LEU A 43 -1.187 -1.485 -6.656 1.00 0.00 N ATOM 653 CA LEU A 43 -1.087 -1.281 -5.186 1.00 0.00 C ATOM 654 C LEU A 43 0.216 -1.918 -4.697 1.00 0.00 C ATOM 655 O LEU A 43 0.930 -1.348 -3.895 1.00 0.00 O ATOM 656 CB LEU A 43 -2.286 -1.930 -4.484 1.00 0.00 C ATOM 657 CG LEU A 43 -2.256 -1.623 -2.966 1.00 0.00 C ATOM 658 CD1 LEU A 43 -2.959 -0.291 -2.681 1.00 0.00 C ATOM 659 CD2 LEU A 43 -2.971 -2.742 -2.197 1.00 0.00 C ATOM 0 H LEU A 43 -1.854 -2.195 -6.958 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.089 -0.216 -4.956 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.214 -1.558 -4.918 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.269 -3.008 -4.644 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.217 -1.559 -2.644 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.931 -0.087 -1.611 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.451 0.511 -3.217 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.996 -0.349 -3.013 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.948 -2.522 -1.130 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.006 -2.809 -2.531 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.468 -3.691 -2.383 1.00 0.00 H new ATOM 671 N LYS A 44 0.539 -3.095 -5.170 1.00 0.00 N ATOM 672 CA LYS A 44 1.805 -3.743 -4.717 1.00 0.00 C ATOM 673 C LYS A 44 2.964 -2.753 -4.893 1.00 0.00 C ATOM 674 O LYS A 44 3.891 -2.723 -4.108 1.00 0.00 O ATOM 675 CB LYS A 44 2.066 -5.013 -5.554 1.00 0.00 C ATOM 676 CG LYS A 44 1.412 -6.226 -4.885 1.00 0.00 C ATOM 677 CD LYS A 44 1.513 -7.440 -5.812 1.00 0.00 C ATOM 678 CE LYS A 44 1.198 -8.713 -5.024 1.00 0.00 C ATOM 679 NZ LYS A 44 0.008 -8.479 -4.158 1.00 0.00 N ATOM 0 H LYS A 44 -0.012 -3.629 -5.842 1.00 0.00 H new ATOM 0 HA LYS A 44 1.722 -4.023 -3.667 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.667 -4.884 -6.560 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.139 -5.178 -5.655 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.903 -6.439 -3.935 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.367 -6.012 -4.662 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.818 -7.334 -6.645 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.514 -7.502 -6.239 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.006 -9.539 -5.709 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.055 -8.997 -4.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.441 -9.389 -3.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.306 -8.011 -3.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -0.672 -7.873 -4.659 1.00 0.00 H new ATOM 693 N LYS A 45 2.918 -1.941 -5.914 1.00 0.00 N ATOM 694 CA LYS A 45 4.017 -0.956 -6.129 1.00 0.00 C ATOM 695 C LYS A 45 3.958 0.120 -5.040 1.00 0.00 C ATOM 696 O LYS A 45 4.968 0.537 -4.507 1.00 0.00 O ATOM 697 CB LYS A 45 3.850 -0.297 -7.507 1.00 0.00 C ATOM 698 CG LYS A 45 4.070 -1.337 -8.640 1.00 0.00 C ATOM 699 CD LYS A 45 5.458 -1.163 -9.278 1.00 0.00 C ATOM 700 CE LYS A 45 6.546 -1.508 -8.259 1.00 0.00 C ATOM 701 NZ LYS A 45 7.848 -1.681 -8.963 1.00 0.00 N ATOM 0 H LYS A 45 2.170 -1.917 -6.607 1.00 0.00 H new ATOM 0 HA LYS A 45 4.978 -1.468 -6.084 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.853 0.135 -7.591 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.562 0.521 -7.614 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.973 -2.346 -8.238 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.298 -1.222 -9.401 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.549 -1.807 -10.153 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.583 -0.137 -9.623 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.626 -0.717 -7.514 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.284 -2.422 -7.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.588 -1.916 -8.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.767 -2.450 -9.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.098 -0.798 -9.452 1.00 0.00 H new ATOM 715 N TYR A 46 2.779 0.571 -4.708 1.00 0.00 N ATOM 716 CA TYR A 46 2.639 1.618 -3.655 1.00 0.00 C ATOM 717 C TYR A 46 3.242 1.107 -2.342 1.00 0.00 C ATOM 718 O TYR A 46 3.699 1.873 -1.515 1.00 0.00 O ATOM 719 CB TYR A 46 1.152 1.930 -3.469 1.00 0.00 C ATOM 720 CG TYR A 46 0.940 2.871 -2.298 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.562 4.128 -2.283 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.108 2.493 -1.234 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.355 4.999 -1.206 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.100 3.365 -0.160 1.00 0.00 C ATOM 725 CZ TYR A 46 0.524 4.618 -0.146 1.00 0.00 C ATOM 726 OH TYR A 46 0.319 5.478 0.914 1.00 0.00 O ATOM 0 H TYR A 46 1.902 0.258 -5.123 1.00 0.00 H new ATOM 0 HA TYR A 46 3.167 2.524 -3.952 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.754 2.379 -4.379 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.600 1.005 -3.302 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.201 4.424 -3.102 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.373 1.526 -1.244 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.837 5.965 -1.193 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.742 3.072 0.658 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.285 5.059 1.563 1.00 0.00 H new ATOM 736 N ILE A 47 3.252 -0.182 -2.147 1.00 0.00 N ATOM 737 CA ILE A 47 3.834 -0.742 -0.893 1.00 0.00 C ATOM 738 C ILE A 47 5.359 -0.786 -1.032 1.00 0.00 C ATOM 739 O ILE A 47 6.091 -0.623 -0.073 1.00 0.00 O ATOM 740 CB ILE A 47 3.287 -2.156 -0.660 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.794 -2.074 -0.321 1.00 0.00 C ATOM 742 CG2 ILE A 47 4.031 -2.814 0.507 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.181 -3.475 -0.374 1.00 0.00 C ATOM 0 H ILE A 47 2.883 -0.873 -2.801 1.00 0.00 H new ATOM 0 HA ILE A 47 3.563 -0.115 -0.043 1.00 0.00 H new ATOM 0 HB ILE A 47 3.430 -2.749 -1.563 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.659 -1.644 0.671 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.286 -1.416 -1.026 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.639 -3.818 0.669 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.094 -2.873 0.274 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.890 -2.220 1.410 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.120 -3.417 -0.133 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.304 -3.888 -1.375 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.682 -4.119 0.348 1.00 0.00 H new ATOM 755 N ALA A 48 5.842 -1.002 -2.225 1.00 0.00 N ATOM 756 CA ALA A 48 7.316 -1.061 -2.441 1.00 0.00 C ATOM 757 C ALA A 48 7.923 0.344 -2.352 1.00 0.00 C ATOM 758 O ALA A 48 8.947 0.547 -1.730 1.00 0.00 O ATOM 759 CB ALA A 48 7.600 -1.646 -3.826 1.00 0.00 C ATOM 0 H ALA A 48 5.277 -1.141 -3.063 1.00 0.00 H new ATOM 0 HA ALA A 48 7.762 -1.690 -1.671 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.677 -1.691 -3.988 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.181 -2.650 -3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.144 -1.014 -4.588 1.00 0.00 H new ATOM 765 N GLU A 49 7.313 1.313 -2.982 1.00 0.00 N ATOM 766 CA GLU A 49 7.879 2.693 -2.941 1.00 0.00 C ATOM 767 C GLU A 49 7.900 3.219 -1.502 1.00 0.00 C ATOM 768 O GLU A 49 8.861 3.831 -1.080 1.00 0.00 O ATOM 769 CB GLU A 49 7.044 3.628 -3.824 1.00 0.00 C ATOM 770 CG GLU A 49 5.663 3.839 -3.203 1.00 0.00 C ATOM 771 CD GLU A 49 4.757 4.553 -4.209 1.00 0.00 C ATOM 772 OE1 GLU A 49 4.596 4.036 -5.303 1.00 0.00 O ATOM 773 OE2 GLU A 49 4.239 5.605 -3.869 1.00 0.00 O ATOM 0 H GLU A 49 6.453 1.210 -3.520 1.00 0.00 H new ATOM 0 HA GLU A 49 8.901 2.661 -3.318 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.552 4.586 -3.935 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.942 3.203 -4.823 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.228 2.880 -2.922 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.749 4.430 -2.291 1.00 0.00 H new ATOM 780 N LEU A 50 6.860 2.999 -0.742 1.00 0.00 N ATOM 781 CA LEU A 50 6.874 3.517 0.666 1.00 0.00 C ATOM 782 C LEU A 50 8.021 2.859 1.440 1.00 0.00 C ATOM 783 O LEU A 50 8.619 3.471 2.302 1.00 0.00 O ATOM 784 CB LEU A 50 5.537 3.248 1.397 1.00 0.00 C ATOM 785 CG LEU A 50 4.459 4.260 0.958 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.115 3.880 1.608 1.00 0.00 C ATOM 787 CD2 LEU A 50 4.855 5.696 1.386 1.00 0.00 C ATOM 0 H LEU A 50 6.018 2.496 -1.022 1.00 0.00 H new ATOM 0 HA LEU A 50 7.016 4.597 0.621 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.199 2.234 1.184 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.687 3.314 2.475 1.00 0.00 H new ATOM 0 HG LEU A 50 4.368 4.234 -0.128 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.348 4.592 1.302 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.828 2.878 1.290 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.217 3.901 2.693 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.083 6.396 1.068 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.958 5.737 2.470 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.803 5.966 0.921 1.00 0.00 H new ATOM 799 N GLU A 51 8.347 1.627 1.148 1.00 0.00 N ATOM 800 CA GLU A 51 9.467 0.979 1.890 1.00 0.00 C ATOM 801 C GLU A 51 10.779 1.703 1.556 1.00 0.00 C ATOM 802 O GLU A 51 11.685 1.762 2.364 1.00 0.00 O ATOM 803 CB GLU A 51 9.571 -0.507 1.509 1.00 0.00 C ATOM 804 CG GLU A 51 8.506 -1.311 2.260 1.00 0.00 C ATOM 805 CD GLU A 51 8.863 -1.375 3.746 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.986 -1.740 4.051 1.00 0.00 O ATOM 807 OE2 GLU A 51 8.006 -1.058 4.555 1.00 0.00 O ATOM 0 H GLU A 51 7.894 1.050 0.439 1.00 0.00 H new ATOM 0 HA GLU A 51 9.276 1.046 2.961 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.439 -0.626 0.434 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.564 -0.885 1.752 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.528 -0.848 2.130 1.00 0.00 H new ATOM 0 HG3 GLU A 51 8.439 -2.318 1.848 1.00 0.00 H new ATOM 814 N VAL A 52 10.890 2.261 0.376 1.00 0.00 N ATOM 815 CA VAL A 52 12.143 2.984 0.005 1.00 0.00 C ATOM 816 C VAL A 52 12.096 4.412 0.561 1.00 0.00 C ATOM 817 O VAL A 52 13.112 5.063 0.703 1.00 0.00 O ATOM 818 CB VAL A 52 12.281 3.030 -1.523 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.447 3.944 -1.912 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.552 1.619 -2.055 1.00 0.00 C ATOM 0 H VAL A 52 10.168 2.247 -0.344 1.00 0.00 H new ATOM 0 HA VAL A 52 13.000 2.459 0.428 1.00 0.00 H new ATOM 0 HB VAL A 52 11.357 3.416 -1.953 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.540 3.973 -2.998 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.261 4.950 -1.537 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.371 3.560 -1.479 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.650 1.652 -3.140 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.475 1.237 -1.619 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.724 0.963 -1.785 1.00 0.00 H new ATOM 830 N GLN A 53 10.926 4.910 0.870 1.00 0.00 N ATOM 831 CA GLN A 53 10.817 6.300 1.409 1.00 0.00 C ATOM 832 C GLN A 53 10.877 6.255 2.934 1.00 0.00 C ATOM 833 O GLN A 53 10.951 7.273 3.592 1.00 0.00 O ATOM 834 CB GLN A 53 9.487 6.924 0.966 1.00 0.00 C ATOM 835 CG GLN A 53 9.503 7.137 -0.550 1.00 0.00 C ATOM 836 CD GLN A 53 8.201 7.811 -0.984 1.00 0.00 C ATOM 837 OE1 GLN A 53 7.153 7.551 -0.428 1.00 0.00 O ATOM 838 NE2 GLN A 53 8.222 8.674 -1.963 1.00 0.00 N ATOM 0 H GLN A 53 10.040 4.414 0.772 1.00 0.00 H new ATOM 0 HA GLN A 53 11.641 6.903 1.027 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.658 6.274 1.244 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.331 7.875 1.476 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.356 7.754 -0.832 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.618 6.181 -1.061 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.101 8.893 -2.431 1.00 0.00 H new ATOM 0 HE22 GLN A 53 7.359 9.129 -2.260 1.00 0.00 H new ATOM 847 N THR A 54 10.840 5.072 3.499 1.00 0.00 N ATOM 848 CA THR A 54 10.884 4.922 4.987 1.00 0.00 C ATOM 849 C THR A 54 12.104 4.061 5.356 1.00 0.00 C ATOM 850 O THR A 54 12.723 4.254 6.383 1.00 0.00 O ATOM 851 CB THR A 54 9.551 4.279 5.445 1.00 0.00 C ATOM 852 OG1 THR A 54 8.793 5.249 6.154 1.00 0.00 O ATOM 853 CG2 THR A 54 9.771 3.059 6.353 1.00 0.00 C ATOM 0 H THR A 54 10.780 4.193 2.985 1.00 0.00 H new ATOM 0 HA THR A 54 10.990 5.883 5.491 1.00 0.00 H new ATOM 0 HB THR A 54 9.024 3.938 4.554 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.946 4.852 6.447 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.806 2.645 6.646 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.342 2.303 5.814 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.321 3.363 7.243 1.00 0.00 H new