USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 365 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 38 SER OG : rot 180:sc= -0.0935 USER MOD Set 1.2: A 40 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 10 CYS SG : rot 154:sc= -0.498 USER MOD Set 2.2: A 13 CYS SG : rot -79:sc= -0.38 USER MOD Set 2.3: A 43 CYS SG : rot -165:sc= 0.353 USER MOD Set 2.4: A 46 CYS SG : rot -122:sc= -1.56 USER MOD Set 2.5: A 48 SER OG : rot -124:sc= 0.833 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 130:sc= 0.986 USER MOD Single : A 17 TYR OH : rot -143:sc= -0.169 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 75:sc= 1.31 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -131:sc= 0.0449 (180deg=-0.6) USER MOD Single : A 51 ASN : amide:sc= -5.47! C(o=-5.5!,f=-15!) USER MOD Single : A 52 GLN :FLIP amide:sc= -2.57! C(o=-7.7!,f=-2.6!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 7 -13.208 -14.519 9.002 1.00 0.00 N ATOM 89 CA LYS A 7 -12.207 -14.467 7.899 1.00 0.00 C ATOM 90 C LYS A 7 -11.051 -13.552 8.301 1.00 0.00 C ATOM 91 O LYS A 7 -11.256 -12.460 8.790 1.00 0.00 O ATOM 92 CB LYS A 7 -12.962 -13.897 6.699 1.00 0.00 C ATOM 93 CG LYS A 7 -13.312 -15.035 5.737 1.00 0.00 C ATOM 94 CD LYS A 7 -14.508 -14.628 4.873 1.00 0.00 C ATOM 95 CE LYS A 7 -14.584 -15.544 3.651 1.00 0.00 C ATOM 96 NZ LYS A 7 -14.844 -14.629 2.504 1.00 0.00 N ATOM 0 HA LYS A 7 -11.780 -15.444 7.672 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -13.870 -13.394 7.031 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -12.351 -13.151 6.191 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.455 -15.266 5.104 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.547 -15.940 6.298 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.429 -14.697 5.451 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.407 -13.590 4.558 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.655 -16.097 3.513 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.380 -16.280 3.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.910 -15.183 1.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.738 -14.121 2.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.066 -13.944 2.423 1.00 0.00 H new ATOM 110 N TYR A 8 -9.836 -13.990 8.118 1.00 0.00 N ATOM 111 CA TYR A 8 -8.676 -13.137 8.510 1.00 0.00 C ATOM 112 C TYR A 8 -7.912 -12.672 7.266 1.00 0.00 C ATOM 113 O TYR A 8 -7.592 -13.454 6.393 1.00 0.00 O ATOM 114 CB TYR A 8 -7.786 -14.038 9.371 1.00 0.00 C ATOM 115 CG TYR A 8 -8.272 -14.027 10.802 1.00 0.00 C ATOM 116 CD1 TYR A 8 -9.596 -14.371 11.093 1.00 0.00 C ATOM 117 CD2 TYR A 8 -7.396 -13.677 11.835 1.00 0.00 C ATOM 118 CE1 TYR A 8 -10.050 -14.365 12.417 1.00 0.00 C ATOM 119 CE2 TYR A 8 -7.847 -13.670 13.161 1.00 0.00 C ATOM 120 CZ TYR A 8 -9.174 -14.014 13.453 1.00 0.00 C ATOM 121 OH TYR A 8 -9.618 -14.008 14.759 1.00 0.00 O ATOM 0 H TYR A 8 -9.596 -14.896 7.716 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.992 -12.242 9.046 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.799 -15.056 8.981 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.753 -13.693 9.326 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.270 -14.642 10.294 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.373 -13.413 11.610 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.073 -14.630 12.640 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.172 -13.399 13.959 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.885 -13.743 15.353 1.00 0.00 H new ATOM 131 N GLU A 9 -7.609 -11.406 7.185 1.00 0.00 N ATOM 132 CA GLU A 9 -6.858 -10.891 6.005 1.00 0.00 C ATOM 133 C GLU A 9 -5.359 -10.842 6.319 1.00 0.00 C ATOM 134 O GLU A 9 -4.953 -10.405 7.378 1.00 0.00 O ATOM 135 CB GLU A 9 -7.402 -9.482 5.770 1.00 0.00 C ATOM 136 CG GLU A 9 -6.968 -8.987 4.389 1.00 0.00 C ATOM 137 CD GLU A 9 -7.984 -7.967 3.871 1.00 0.00 C ATOM 138 OE1 GLU A 9 -8.620 -7.326 4.693 1.00 0.00 O ATOM 139 OE2 GLU A 9 -8.108 -7.842 2.664 1.00 0.00 O ATOM 0 H GLU A 9 -7.849 -10.705 7.886 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.981 -11.525 5.127 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.490 -9.485 5.841 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.034 -8.806 6.542 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.979 -8.533 4.448 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.893 -9.826 3.697 1.00 0.00 H new ATOM 146 N CYS A 10 -4.534 -11.286 5.410 1.00 0.00 N ATOM 147 CA CYS A 10 -3.063 -11.260 5.663 1.00 0.00 C ATOM 148 C CYS A 10 -2.520 -9.844 5.487 1.00 0.00 C ATOM 149 O CYS A 10 -2.512 -9.307 4.397 1.00 0.00 O ATOM 150 CB CYS A 10 -2.456 -12.170 4.600 1.00 0.00 C ATOM 151 SG CYS A 10 -0.779 -12.648 5.079 1.00 0.00 S ATOM 0 H CYS A 10 -4.813 -11.665 4.505 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.824 -11.583 6.676 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.074 -13.059 4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.436 -11.657 3.639 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.480 -13.789 4.533 1.00 0.00 H new ATOM 156 N GLU A 11 -2.045 -9.243 6.537 1.00 0.00 N ATOM 157 CA GLU A 11 -1.483 -7.872 6.401 1.00 0.00 C ATOM 158 C GLU A 11 -0.175 -7.926 5.605 1.00 0.00 C ATOM 159 O GLU A 11 0.363 -6.914 5.204 1.00 0.00 O ATOM 160 CB GLU A 11 -1.213 -7.416 7.834 1.00 0.00 C ATOM 161 CG GLU A 11 -2.029 -6.157 8.132 1.00 0.00 C ATOM 162 CD GLU A 11 -1.502 -5.498 9.407 1.00 0.00 C ATOM 163 OE1 GLU A 11 -0.589 -4.694 9.301 1.00 0.00 O ATOM 164 OE2 GLU A 11 -2.018 -5.807 10.468 1.00 0.00 O ATOM 0 H GLU A 11 -2.020 -9.636 7.478 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.156 -7.194 5.876 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.478 -8.208 8.535 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.150 -7.214 7.968 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.962 -5.461 7.296 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.082 -6.413 8.251 1.00 0.00 H new ATOM 171 N ALA A 12 0.349 -9.106 5.387 1.00 0.00 N ATOM 172 CA ALA A 12 1.631 -9.231 4.637 1.00 0.00 C ATOM 173 C ALA A 12 1.404 -9.256 3.120 1.00 0.00 C ATOM 174 O ALA A 12 2.162 -8.668 2.373 1.00 0.00 O ATOM 175 CB ALA A 12 2.231 -10.556 5.107 1.00 0.00 C ATOM 0 H ALA A 12 -0.058 -9.988 5.698 1.00 0.00 H new ATOM 0 HA ALA A 12 2.286 -8.381 4.827 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.181 -10.725 4.601 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.395 -10.519 6.184 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.545 -11.370 4.872 1.00 0.00 H new ATOM 181 N CYS A 13 0.393 -9.941 2.645 1.00 0.00 N ATOM 182 CA CYS A 13 0.185 -9.991 1.166 1.00 0.00 C ATOM 183 C CYS A 13 -1.222 -9.521 0.772 1.00 0.00 C ATOM 184 O CYS A 13 -1.408 -8.893 -0.252 1.00 0.00 O ATOM 185 CB CYS A 13 0.439 -11.461 0.780 1.00 0.00 C ATOM 186 SG CYS A 13 -0.964 -12.518 1.241 1.00 0.00 S ATOM 0 H CYS A 13 -0.285 -10.458 3.205 1.00 0.00 H new ATOM 0 HA CYS A 13 0.858 -9.317 0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.613 -11.532 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.343 -11.818 1.274 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.910 -12.780 2.513 1.00 0.00 H new ATOM 191 N GLY A 14 -2.211 -9.808 1.569 1.00 0.00 N ATOM 192 CA GLY A 14 -3.593 -9.361 1.221 1.00 0.00 C ATOM 193 C GLY A 14 -4.499 -10.578 1.008 1.00 0.00 C ATOM 194 O GLY A 14 -5.535 -10.490 0.379 1.00 0.00 O ATOM 0 H GLY A 14 -2.127 -10.329 2.442 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.993 -8.735 2.018 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.570 -8.752 0.318 1.00 0.00 H new ATOM 198 N TYR A 15 -4.119 -11.709 1.531 1.00 0.00 N ATOM 199 CA TYR A 15 -4.957 -12.930 1.368 1.00 0.00 C ATOM 200 C TYR A 15 -6.053 -12.944 2.436 1.00 0.00 C ATOM 201 O TYR A 15 -6.040 -12.151 3.354 1.00 0.00 O ATOM 202 CB TYR A 15 -3.986 -14.099 1.565 1.00 0.00 C ATOM 203 CG TYR A 15 -4.750 -15.402 1.613 1.00 0.00 C ATOM 204 CD1 TYR A 15 -5.108 -16.049 0.424 1.00 0.00 C ATOM 205 CD2 TYR A 15 -5.099 -15.962 2.848 1.00 0.00 C ATOM 206 CE1 TYR A 15 -5.816 -17.257 0.471 1.00 0.00 C ATOM 207 CE2 TYR A 15 -5.805 -17.169 2.894 1.00 0.00 C ATOM 208 CZ TYR A 15 -6.164 -17.817 1.706 1.00 0.00 C ATOM 209 OH TYR A 15 -6.860 -19.007 1.752 1.00 0.00 O ATOM 0 H TYR A 15 -3.261 -11.842 2.066 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.454 -12.979 0.399 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -3.262 -14.122 0.751 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.423 -13.964 2.489 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.839 -15.617 -0.529 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -4.823 -15.462 3.765 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -6.093 -17.756 -0.446 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.073 -17.601 3.847 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.414 -19.623 2.370 1.00 0.00 H new ATOM 219 N ILE A 16 -7.003 -13.834 2.326 1.00 0.00 N ATOM 220 CA ILE A 16 -8.096 -13.885 3.340 1.00 0.00 C ATOM 221 C ILE A 16 -8.320 -15.331 3.800 1.00 0.00 C ATOM 222 O ILE A 16 -8.811 -16.159 3.060 1.00 0.00 O ATOM 223 CB ILE A 16 -9.333 -13.337 2.612 1.00 0.00 C ATOM 224 CG1 ILE A 16 -9.172 -11.830 2.398 1.00 0.00 C ATOM 225 CG2 ILE A 16 -10.592 -13.592 3.449 1.00 0.00 C ATOM 226 CD1 ILE A 16 -8.293 -11.576 1.172 1.00 0.00 C ATOM 0 H ILE A 16 -7.069 -14.526 1.580 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.867 -13.306 4.235 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.430 -13.841 1.651 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.149 -11.366 2.260 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -8.724 -11.373 3.280 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.463 -13.200 2.924 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.714 -14.664 3.605 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.495 -13.094 4.414 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.180 -10.502 1.022 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.313 -12.026 1.328 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.760 -12.018 0.292 1.00 0.00 H new ATOM 238 N TYR A 17 -7.969 -15.636 5.021 1.00 0.00 N ATOM 239 CA TYR A 17 -8.170 -17.025 5.528 1.00 0.00 C ATOM 240 C TYR A 17 -9.664 -17.307 5.713 1.00 0.00 C ATOM 241 O TYR A 17 -10.415 -16.464 6.165 1.00 0.00 O ATOM 242 CB TYR A 17 -7.443 -17.072 6.876 1.00 0.00 C ATOM 243 CG TYR A 17 -7.738 -18.384 7.568 1.00 0.00 C ATOM 244 CD1 TYR A 17 -7.169 -19.570 7.092 1.00 0.00 C ATOM 245 CD2 TYR A 17 -8.590 -18.414 8.681 1.00 0.00 C ATOM 246 CE1 TYR A 17 -7.448 -20.785 7.729 1.00 0.00 C ATOM 247 CE2 TYR A 17 -8.869 -19.629 9.315 1.00 0.00 C ATOM 248 CZ TYR A 17 -8.298 -20.815 8.840 1.00 0.00 C ATOM 249 OH TYR A 17 -8.573 -22.012 9.467 1.00 0.00 O ATOM 0 H TYR A 17 -7.553 -14.986 5.688 1.00 0.00 H new ATOM 0 HA TYR A 17 -7.786 -17.775 4.836 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.369 -16.963 6.725 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.763 -16.239 7.502 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.515 -19.548 6.233 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.031 -17.499 9.049 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.007 -21.700 7.363 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.526 -19.652 10.172 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.506 -22.017 9.768 1.00 0.00 H new ATOM 259 N GLU A 18 -10.093 -18.490 5.371 1.00 0.00 N ATOM 260 CA GLU A 18 -11.532 -18.842 5.527 1.00 0.00 C ATOM 261 C GLU A 18 -11.685 -19.962 6.564 1.00 0.00 C ATOM 262 O GLU A 18 -11.332 -21.094 6.299 1.00 0.00 O ATOM 263 CB GLU A 18 -11.973 -19.334 4.146 1.00 0.00 C ATOM 264 CG GLU A 18 -11.685 -18.259 3.094 1.00 0.00 C ATOM 265 CD GLU A 18 -11.535 -18.919 1.721 1.00 0.00 C ATOM 266 OE1 GLU A 18 -10.662 -19.760 1.583 1.00 0.00 O ATOM 267 OE2 GLU A 18 -12.295 -18.573 0.832 1.00 0.00 O ATOM 0 H GLU A 18 -9.506 -19.231 4.988 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.131 -17.998 5.869 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.446 -20.254 3.893 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -13.037 -19.569 4.157 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.494 -17.529 3.073 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.775 -17.718 3.351 1.00 0.00 H new ATOM 274 N PRO A 19 -12.206 -19.619 7.718 1.00 0.00 N ATOM 275 CA PRO A 19 -12.393 -20.631 8.788 1.00 0.00 C ATOM 276 C PRO A 19 -13.479 -21.639 8.407 1.00 0.00 C ATOM 277 O PRO A 19 -13.199 -22.773 8.075 1.00 0.00 O ATOM 278 CB PRO A 19 -12.798 -19.800 10.004 1.00 0.00 C ATOM 279 CG PRO A 19 -13.367 -18.533 9.448 1.00 0.00 C ATOM 280 CD PRO A 19 -12.668 -18.283 8.134 1.00 0.00 C ATOM 0 HA PRO A 19 -11.499 -21.228 8.971 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -13.533 -20.327 10.613 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -11.940 -19.597 10.645 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.443 -18.623 9.303 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -13.207 -17.703 10.136 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -13.344 -17.847 7.398 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -11.834 -17.590 8.250 1.00 0.00 H new ATOM 288 N GLU A 20 -14.713 -21.234 8.460 1.00 0.00 N ATOM 289 CA GLU A 20 -15.834 -22.158 8.108 1.00 0.00 C ATOM 290 C GLU A 20 -15.540 -22.902 6.798 1.00 0.00 C ATOM 291 O GLU A 20 -16.044 -23.982 6.564 1.00 0.00 O ATOM 292 CB GLU A 20 -17.050 -21.248 7.938 1.00 0.00 C ATOM 293 CG GLU A 20 -17.971 -21.391 9.151 1.00 0.00 C ATOM 294 CD GLU A 20 -19.260 -22.099 8.730 1.00 0.00 C ATOM 295 OE1 GLU A 20 -19.849 -21.679 7.747 1.00 0.00 O ATOM 296 OE2 GLU A 20 -19.637 -23.049 9.396 1.00 0.00 O ATOM 0 H GLU A 20 -15.001 -20.295 8.734 1.00 0.00 H new ATOM 0 HA GLU A 20 -15.987 -22.921 8.871 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.729 -20.212 7.832 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.588 -21.510 7.027 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -17.471 -21.958 9.936 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.201 -20.409 9.565 1.00 0.00 H new ATOM 303 N LYS A 21 -14.735 -22.334 5.943 1.00 0.00 N ATOM 304 CA LYS A 21 -14.423 -23.016 4.653 1.00 0.00 C ATOM 305 C LYS A 21 -13.152 -23.857 4.787 1.00 0.00 C ATOM 306 O LYS A 21 -13.056 -24.944 4.250 1.00 0.00 O ATOM 307 CB LYS A 21 -14.219 -21.886 3.643 1.00 0.00 C ATOM 308 CG LYS A 21 -15.039 -22.174 2.381 1.00 0.00 C ATOM 309 CD LYS A 21 -14.142 -22.053 1.146 1.00 0.00 C ATOM 310 CE LYS A 21 -14.309 -23.297 0.271 1.00 0.00 C ATOM 311 NZ LYS A 21 -13.431 -23.054 -0.908 1.00 0.00 N ATOM 0 H LYS A 21 -14.281 -21.431 6.080 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.218 -23.696 4.346 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -14.525 -20.935 4.079 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.162 -21.796 3.390 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.468 -23.175 2.435 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.871 -21.474 2.308 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.403 -21.159 0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.100 -21.945 1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.012 -24.199 0.806 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.348 -23.432 -0.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.490 -23.864 -1.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.742 -22.192 -1.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.448 -22.936 -0.590 1.00 0.00 H new ATOM 325 N GLY A 22 -12.180 -23.370 5.505 1.00 0.00 N ATOM 326 CA GLY A 22 -10.920 -24.148 5.679 1.00 0.00 C ATOM 327 C GLY A 22 -9.891 -23.711 4.633 1.00 0.00 C ATOM 328 O GLY A 22 -10.232 -23.329 3.531 1.00 0.00 O ATOM 0 H GLY A 22 -12.202 -22.467 5.979 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.521 -23.992 6.682 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.123 -25.214 5.579 1.00 0.00 H new ATOM 332 N ASP A 23 -8.633 -23.769 4.973 1.00 0.00 N ATOM 333 CA ASP A 23 -7.571 -23.365 4.008 1.00 0.00 C ATOM 334 C ASP A 23 -7.214 -24.540 3.099 1.00 0.00 C ATOM 335 O ASP A 23 -6.098 -25.018 3.093 1.00 0.00 O ATOM 336 CB ASP A 23 -6.373 -22.969 4.871 1.00 0.00 C ATOM 337 CG ASP A 23 -5.870 -21.588 4.444 1.00 0.00 C ATOM 338 OD1 ASP A 23 -6.177 -21.182 3.335 1.00 0.00 O ATOM 339 OD2 ASP A 23 -5.185 -20.961 5.234 1.00 0.00 O ATOM 0 H ASP A 23 -8.293 -24.081 5.883 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.890 -22.547 3.362 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.658 -22.955 5.923 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.577 -23.706 4.767 1.00 0.00 H new ATOM 344 N LYS A 24 -8.161 -25.010 2.336 1.00 0.00 N ATOM 345 CA LYS A 24 -7.896 -26.162 1.419 1.00 0.00 C ATOM 346 C LYS A 24 -6.583 -25.960 0.651 1.00 0.00 C ATOM 347 O LYS A 24 -5.938 -26.907 0.247 1.00 0.00 O ATOM 348 CB LYS A 24 -9.080 -26.173 0.455 1.00 0.00 C ATOM 349 CG LYS A 24 -9.929 -27.420 0.706 1.00 0.00 C ATOM 350 CD LYS A 24 -9.384 -28.582 -0.126 1.00 0.00 C ATOM 351 CE LYS A 24 -8.642 -29.559 0.786 1.00 0.00 C ATOM 352 NZ LYS A 24 -8.372 -30.749 -0.070 1.00 0.00 N ATOM 0 H LYS A 24 -9.113 -24.646 2.306 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.794 -27.101 1.964 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.683 -25.276 0.592 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.724 -26.163 -0.575 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.912 -27.677 1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.968 -27.225 0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.201 -29.093 -0.636 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.712 -28.207 -0.898 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.716 -29.124 1.162 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.245 -29.825 1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.864 -31.467 0.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.272 -31.145 -0.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.791 -30.466 -0.885 1.00 0.00 H new ATOM 366 N PHE A 25 -6.184 -24.735 0.447 1.00 0.00 N ATOM 367 CA PHE A 25 -4.914 -24.479 -0.294 1.00 0.00 C ATOM 368 C PHE A 25 -3.709 -24.724 0.616 1.00 0.00 C ATOM 369 O PHE A 25 -2.613 -24.981 0.157 1.00 0.00 O ATOM 370 CB PHE A 25 -4.982 -23.009 -0.709 1.00 0.00 C ATOM 371 CG PHE A 25 -4.660 -22.890 -2.179 1.00 0.00 C ATOM 372 CD1 PHE A 25 -3.330 -22.757 -2.597 1.00 0.00 C ATOM 373 CD2 PHE A 25 -5.692 -22.914 -3.123 1.00 0.00 C ATOM 374 CE1 PHE A 25 -3.033 -22.648 -3.961 1.00 0.00 C ATOM 375 CE2 PHE A 25 -5.396 -22.805 -4.487 1.00 0.00 C ATOM 376 CZ PHE A 25 -4.066 -22.672 -4.906 1.00 0.00 C ATOM 0 H PHE A 25 -6.680 -23.901 0.760 1.00 0.00 H new ATOM 0 HA PHE A 25 -4.801 -25.139 -1.154 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.976 -22.608 -0.509 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.277 -22.420 -0.122 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -2.534 -22.739 -1.868 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.717 -23.017 -2.800 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.008 -22.545 -4.284 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -6.193 -22.823 -5.216 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.837 -22.588 -5.958 1.00 0.00 H new ATOM 386 N ALA A 26 -3.901 -24.646 1.904 1.00 0.00 N ATOM 387 CA ALA A 26 -2.764 -24.874 2.843 1.00 0.00 C ATOM 388 C ALA A 26 -2.860 -26.272 3.457 1.00 0.00 C ATOM 389 O ALA A 26 -1.866 -26.876 3.810 1.00 0.00 O ATOM 390 CB ALA A 26 -2.923 -23.804 3.923 1.00 0.00 C ATOM 0 H ALA A 26 -4.795 -24.434 2.348 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.797 -24.810 2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.122 -23.904 4.655 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.875 -22.816 3.466 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.886 -23.928 4.419 1.00 0.00 H new ATOM 396 N GLY A 27 -4.050 -26.791 3.584 1.00 0.00 N ATOM 397 CA GLY A 27 -4.210 -28.151 4.172 1.00 0.00 C ATOM 398 C GLY A 27 -5.112 -28.078 5.408 1.00 0.00 C ATOM 399 O GLY A 27 -4.966 -28.847 6.337 1.00 0.00 O ATOM 0 H GLY A 27 -4.918 -26.333 3.306 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.642 -28.828 3.435 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.236 -28.556 4.445 1.00 0.00 H new ATOM 403 N ILE A 28 -6.044 -27.163 5.429 1.00 0.00 N ATOM 404 CA ILE A 28 -6.950 -27.051 6.607 1.00 0.00 C ATOM 405 C ILE A 28 -8.414 -27.188 6.153 1.00 0.00 C ATOM 406 O ILE A 28 -8.870 -26.431 5.319 1.00 0.00 O ATOM 407 CB ILE A 28 -6.679 -25.654 7.174 1.00 0.00 C ATOM 408 CG1 ILE A 28 -5.268 -25.611 7.763 1.00 0.00 C ATOM 409 CG2 ILE A 28 -7.697 -25.329 8.271 1.00 0.00 C ATOM 410 CD1 ILE A 28 -4.621 -24.262 7.439 1.00 0.00 C ATOM 0 H ILE A 28 -6.216 -26.490 4.682 1.00 0.00 H new ATOM 0 HA ILE A 28 -6.777 -27.829 7.351 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.767 -24.919 6.374 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -5.308 -25.757 8.842 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.667 -26.423 7.354 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.498 -24.334 8.669 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.703 -25.358 7.853 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -7.615 -26.063 9.072 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.615 -24.231 7.858 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.567 -24.135 6.358 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -5.219 -23.459 7.870 1.00 0.00 H new ATOM 422 N PRO A 29 -9.107 -28.154 6.712 1.00 0.00 N ATOM 423 CA PRO A 29 -10.529 -28.376 6.340 1.00 0.00 C ATOM 424 C PRO A 29 -11.410 -27.245 6.884 1.00 0.00 C ATOM 425 O PRO A 29 -10.945 -26.404 7.628 1.00 0.00 O ATOM 426 CB PRO A 29 -10.874 -29.702 7.013 1.00 0.00 C ATOM 427 CG PRO A 29 -9.916 -29.814 8.153 1.00 0.00 C ATOM 428 CD PRO A 29 -8.651 -29.117 7.727 1.00 0.00 C ATOM 0 HA PRO A 29 -10.690 -28.395 5.262 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -11.907 -29.711 7.362 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -10.764 -30.537 6.321 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -10.328 -29.353 9.051 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -9.720 -30.859 8.392 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.168 -28.616 8.566 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -7.926 -29.819 7.315 1.00 0.00 H new ATOM 436 N PRO A 30 -12.662 -27.263 6.496 1.00 0.00 N ATOM 437 CA PRO A 30 -13.612 -26.221 6.959 1.00 0.00 C ATOM 438 C PRO A 30 -13.925 -26.416 8.442 1.00 0.00 C ATOM 439 O PRO A 30 -13.228 -27.114 9.151 1.00 0.00 O ATOM 440 CB PRO A 30 -14.854 -26.460 6.105 1.00 0.00 C ATOM 441 CG PRO A 30 -14.773 -27.898 5.714 1.00 0.00 C ATOM 442 CD PRO A 30 -13.310 -28.236 5.603 1.00 0.00 C ATOM 0 HA PRO A 30 -13.223 -25.208 6.857 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -15.766 -26.253 6.665 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -14.863 -25.811 5.229 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -15.260 -28.529 6.457 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -15.283 -28.070 4.766 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -13.111 -29.261 5.915 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.953 -28.139 4.578 1.00 0.00 H new ATOM 450 N GLY A 31 -14.973 -25.803 8.911 1.00 0.00 N ATOM 451 CA GLY A 31 -15.349 -25.941 10.350 1.00 0.00 C ATOM 452 C GLY A 31 -14.127 -25.690 11.239 1.00 0.00 C ATOM 453 O GLY A 31 -14.046 -26.173 12.351 1.00 0.00 O ATOM 0 H GLY A 31 -15.591 -25.208 8.359 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -16.140 -25.233 10.597 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -15.745 -26.939 10.536 1.00 0.00 H new ATOM 457 N THR A 32 -13.173 -24.937 10.759 1.00 0.00 N ATOM 458 CA THR A 32 -11.957 -24.658 11.579 1.00 0.00 C ATOM 459 C THR A 32 -11.712 -23.143 11.659 1.00 0.00 C ATOM 460 O THR A 32 -11.429 -22.517 10.659 1.00 0.00 O ATOM 461 CB THR A 32 -10.810 -25.341 10.833 1.00 0.00 C ATOM 462 OG1 THR A 32 -11.073 -26.732 10.733 1.00 0.00 O ATOM 463 CG2 THR A 32 -9.502 -25.119 11.595 1.00 0.00 C ATOM 0 H THR A 32 -13.183 -24.503 9.836 1.00 0.00 H new ATOM 0 HA THR A 32 -12.056 -25.024 12.601 1.00 0.00 H new ATOM 0 HB THR A 32 -10.722 -24.917 9.833 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.761 -26.887 10.052 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.684 -25.606 11.064 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.301 -24.050 11.669 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.587 -25.543 12.596 1.00 0.00 H new ATOM 471 N PRO A 33 -11.826 -22.597 12.848 1.00 0.00 N ATOM 472 CA PRO A 33 -11.609 -21.141 13.030 1.00 0.00 C ATOM 473 C PRO A 33 -10.120 -20.798 12.937 1.00 0.00 C ATOM 474 O PRO A 33 -9.266 -21.593 13.276 1.00 0.00 O ATOM 475 CB PRO A 33 -12.140 -20.871 14.435 1.00 0.00 C ATOM 476 CG PRO A 33 -12.031 -22.180 15.150 1.00 0.00 C ATOM 477 CD PRO A 33 -12.163 -23.266 14.114 1.00 0.00 C ATOM 0 HA PRO A 33 -12.104 -20.540 12.267 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -11.556 -20.098 14.936 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.172 -20.522 14.406 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.075 -22.257 15.668 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.811 -22.272 15.905 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.487 -24.096 14.318 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.173 -23.675 14.092 1.00 0.00 H new ATOM 485 N PHE A 34 -9.805 -19.615 12.481 1.00 0.00 N ATOM 486 CA PHE A 34 -8.373 -19.211 12.367 1.00 0.00 C ATOM 487 C PHE A 34 -7.663 -19.397 13.713 1.00 0.00 C ATOM 488 O PHE A 34 -6.467 -19.603 13.771 1.00 0.00 O ATOM 489 CB PHE A 34 -8.422 -17.729 11.965 1.00 0.00 C ATOM 490 CG PHE A 34 -7.042 -17.114 12.058 1.00 0.00 C ATOM 491 CD1 PHE A 34 -6.159 -17.208 10.978 1.00 0.00 C ATOM 492 CD2 PHE A 34 -6.652 -16.445 13.225 1.00 0.00 C ATOM 493 CE1 PHE A 34 -4.885 -16.633 11.062 1.00 0.00 C ATOM 494 CE2 PHE A 34 -5.379 -15.872 13.311 1.00 0.00 C ATOM 495 CZ PHE A 34 -4.495 -15.965 12.229 1.00 0.00 C ATOM 0 H PHE A 34 -10.479 -18.910 12.182 1.00 0.00 H new ATOM 0 HA PHE A 34 -7.821 -19.810 11.643 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -8.802 -17.633 10.948 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -9.112 -17.191 12.615 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -6.460 -17.724 10.078 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.334 -16.372 14.059 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.204 -16.705 10.227 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.078 -15.358 14.212 1.00 0.00 H new ATOM 0 HZ PHE A 34 -3.512 -15.521 12.295 1.00 0.00 H new ATOM 505 N VAL A 35 -8.388 -19.325 14.793 1.00 0.00 N ATOM 506 CA VAL A 35 -7.754 -19.496 16.131 1.00 0.00 C ATOM 507 C VAL A 35 -7.293 -20.944 16.329 1.00 0.00 C ATOM 508 O VAL A 35 -6.508 -21.239 17.208 1.00 0.00 O ATOM 509 CB VAL A 35 -8.853 -19.139 17.132 1.00 0.00 C ATOM 510 CG1 VAL A 35 -9.268 -17.681 16.931 1.00 0.00 C ATOM 511 CG2 VAL A 35 -10.062 -20.049 16.909 1.00 0.00 C ATOM 0 H VAL A 35 -9.394 -19.155 14.808 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.869 -18.870 16.250 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.480 -19.275 18.147 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -10.052 -17.424 17.644 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -8.406 -17.032 17.090 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -9.642 -17.546 15.916 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -10.846 -19.794 17.623 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -10.437 -19.914 15.895 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.766 -21.088 17.051 1.00 0.00 H new ATOM 521 N ASP A 36 -7.774 -21.852 15.523 1.00 0.00 N ATOM 522 CA ASP A 36 -7.358 -23.278 15.679 1.00 0.00 C ATOM 523 C ASP A 36 -6.192 -23.615 14.739 1.00 0.00 C ATOM 524 O ASP A 36 -5.679 -24.716 14.752 1.00 0.00 O ATOM 525 CB ASP A 36 -8.598 -24.093 15.310 1.00 0.00 C ATOM 526 CG ASP A 36 -9.237 -24.649 16.585 1.00 0.00 C ATOM 527 OD1 ASP A 36 -8.576 -25.411 17.273 1.00 0.00 O ATOM 528 OD2 ASP A 36 -10.377 -24.304 16.853 1.00 0.00 O ATOM 0 H ASP A 36 -8.434 -21.671 14.767 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.010 -23.491 16.690 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -9.312 -23.467 14.775 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.325 -24.909 14.641 1.00 0.00 H new ATOM 533 N LEU A 37 -5.764 -22.684 13.927 1.00 0.00 N ATOM 534 CA LEU A 37 -4.631 -22.972 12.999 1.00 0.00 C ATOM 535 C LEU A 37 -3.388 -23.383 13.795 1.00 0.00 C ATOM 536 O LEU A 37 -3.264 -23.085 14.966 1.00 0.00 O ATOM 537 CB LEU A 37 -4.381 -21.661 12.257 1.00 0.00 C ATOM 538 CG LEU A 37 -5.494 -21.436 11.231 1.00 0.00 C ATOM 539 CD1 LEU A 37 -5.291 -20.082 10.549 1.00 0.00 C ATOM 540 CD2 LEU A 37 -5.453 -22.548 10.182 1.00 0.00 C ATOM 0 H LEU A 37 -6.148 -21.741 13.866 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.856 -23.790 12.315 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.349 -20.831 12.963 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.412 -21.692 11.758 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.461 -21.448 11.734 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -6.083 -19.920 9.818 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.321 -19.290 11.297 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.324 -20.070 10.045 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.246 -22.388 9.451 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.487 -22.537 9.678 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.597 -23.513 10.669 1.00 0.00 H new ATOM 552 N SER A 38 -2.469 -24.065 13.168 1.00 0.00 N ATOM 553 CA SER A 38 -1.235 -24.491 13.892 1.00 0.00 C ATOM 554 C SER A 38 -0.551 -23.279 14.531 1.00 0.00 C ATOM 555 O SER A 38 -0.867 -22.145 14.231 1.00 0.00 O ATOM 556 CB SER A 38 -0.338 -25.110 12.820 1.00 0.00 C ATOM 557 OG SER A 38 0.981 -25.249 13.330 1.00 0.00 O ATOM 0 H SER A 38 -2.518 -24.346 12.189 1.00 0.00 H new ATOM 0 HA SER A 38 -1.451 -25.194 14.696 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.728 -26.083 12.521 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.331 -24.482 11.929 1.00 0.00 H new ATOM 0 HG SER A 38 1.557 -25.647 12.644 1.00 0.00 H new ATOM 563 N ASP A 39 0.385 -23.510 15.412 1.00 0.00 N ATOM 564 CA ASP A 39 1.088 -22.372 16.071 1.00 0.00 C ATOM 565 C ASP A 39 2.037 -21.680 15.086 1.00 0.00 C ATOM 566 O ASP A 39 2.546 -20.609 15.353 1.00 0.00 O ATOM 567 CB ASP A 39 1.876 -23.005 17.218 1.00 0.00 C ATOM 568 CG ASP A 39 1.923 -22.036 18.402 1.00 0.00 C ATOM 569 OD1 ASP A 39 2.674 -21.077 18.327 1.00 0.00 O ATOM 570 OD2 ASP A 39 1.208 -22.269 19.361 1.00 0.00 O ATOM 0 H ASP A 39 0.693 -24.438 15.704 1.00 0.00 H new ATOM 0 HA ASP A 39 0.392 -21.610 16.422 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.409 -23.942 17.520 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.888 -23.244 16.890 1.00 0.00 H new ATOM 575 N SER A 40 2.283 -22.277 13.949 1.00 0.00 N ATOM 576 CA SER A 40 3.200 -21.640 12.960 1.00 0.00 C ATOM 577 C SER A 40 2.628 -21.768 11.545 1.00 0.00 C ATOM 578 O SER A 40 3.357 -21.904 10.582 1.00 0.00 O ATOM 579 CB SER A 40 4.514 -22.413 13.082 1.00 0.00 C ATOM 580 OG SER A 40 4.369 -23.691 12.482 1.00 0.00 O ATOM 0 H SER A 40 1.890 -23.174 13.664 1.00 0.00 H new ATOM 0 HA SER A 40 3.335 -20.575 13.150 1.00 0.00 H new ATOM 0 HB2 SER A 40 5.319 -21.861 12.597 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.789 -22.521 14.131 1.00 0.00 H new ATOM 0 HG SER A 40 5.211 -24.186 12.559 1.00 0.00 H new ATOM 586 N PHE A 41 1.330 -21.722 11.411 1.00 0.00 N ATOM 587 CA PHE A 41 0.716 -21.836 10.055 1.00 0.00 C ATOM 588 C PHE A 41 1.328 -20.780 9.122 1.00 0.00 C ATOM 589 O PHE A 41 1.636 -19.678 9.532 1.00 0.00 O ATOM 590 CB PHE A 41 -0.787 -21.592 10.285 1.00 0.00 C ATOM 591 CG PHE A 41 -1.469 -21.204 8.987 1.00 0.00 C ATOM 592 CD1 PHE A 41 -1.782 -22.186 8.038 1.00 0.00 C ATOM 593 CD2 PHE A 41 -1.780 -19.863 8.735 1.00 0.00 C ATOM 594 CE1 PHE A 41 -2.403 -21.824 6.837 1.00 0.00 C ATOM 595 CE2 PHE A 41 -2.403 -19.501 7.535 1.00 0.00 C ATOM 596 CZ PHE A 41 -2.714 -20.482 6.586 1.00 0.00 C ATOM 0 H PHE A 41 0.669 -21.611 12.180 1.00 0.00 H new ATOM 0 HA PHE A 41 0.890 -22.803 9.583 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -1.249 -22.492 10.690 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.924 -20.803 11.024 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.544 -23.221 8.233 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.539 -19.107 9.467 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -2.642 -22.580 6.104 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.643 -18.466 7.341 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.194 -20.204 5.660 1.00 0.00 H new ATOM 606 N MET A 42 1.507 -21.111 7.871 1.00 0.00 N ATOM 607 CA MET A 42 2.098 -20.125 6.918 1.00 0.00 C ATOM 608 C MET A 42 1.093 -19.783 5.816 1.00 0.00 C ATOM 609 O MET A 42 0.413 -20.640 5.290 1.00 0.00 O ATOM 610 CB MET A 42 3.327 -20.816 6.318 1.00 0.00 C ATOM 611 CG MET A 42 4.207 -21.385 7.436 1.00 0.00 C ATOM 612 SD MET A 42 4.452 -23.160 7.173 1.00 0.00 S ATOM 613 CE MET A 42 6.183 -23.228 7.690 1.00 0.00 C ATOM 0 H MET A 42 1.271 -22.018 7.468 1.00 0.00 H new ATOM 0 HA MET A 42 2.361 -19.192 7.416 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.013 -21.616 5.648 1.00 0.00 H new ATOM 0 HB3 MET A 42 3.898 -20.106 5.720 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.169 -20.873 7.451 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.739 -21.212 8.405 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.548 -24.252 7.607 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.780 -22.577 7.051 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.267 -22.896 8.725 1.00 0.00 H new ATOM 623 N CYS A 43 1.006 -18.532 5.460 1.00 0.00 N ATOM 624 CA CYS A 43 0.055 -18.117 4.389 1.00 0.00 C ATOM 625 C CYS A 43 0.349 -18.886 3.092 1.00 0.00 C ATOM 626 O CYS A 43 1.486 -18.963 2.671 1.00 0.00 O ATOM 627 CB CYS A 43 0.336 -16.628 4.200 1.00 0.00 C ATOM 628 SG CYS A 43 -0.882 -15.893 3.083 1.00 0.00 S ATOM 0 H CYS A 43 1.555 -17.775 5.866 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.985 -18.318 4.645 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.307 -16.121 5.164 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.339 -16.489 3.797 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.462 -14.727 2.689 1.00 0.00 H new ATOM 633 N PRO A 44 -0.682 -19.431 2.494 1.00 0.00 N ATOM 634 CA PRO A 44 -0.502 -20.190 1.232 1.00 0.00 C ATOM 635 C PRO A 44 -0.255 -19.236 0.057 1.00 0.00 C ATOM 636 O PRO A 44 -0.029 -19.659 -1.060 1.00 0.00 O ATOM 637 CB PRO A 44 -1.829 -20.924 1.060 1.00 0.00 C ATOM 638 CG PRO A 44 -2.830 -20.105 1.813 1.00 0.00 C ATOM 639 CD PRO A 44 -2.089 -19.396 2.920 1.00 0.00 C ATOM 0 HA PRO A 44 0.354 -20.864 1.261 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.100 -21.007 0.007 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.772 -21.938 1.455 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.313 -19.386 1.152 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.616 -20.740 2.222 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -2.442 -18.372 3.043 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.228 -19.898 3.877 1.00 0.00 H new ATOM 647 N ALA A 45 -0.301 -17.951 0.294 1.00 0.00 N ATOM 648 CA ALA A 45 -0.077 -16.982 -0.815 1.00 0.00 C ATOM 649 C ALA A 45 1.250 -16.239 -0.625 1.00 0.00 C ATOM 650 O ALA A 45 1.887 -15.845 -1.582 1.00 0.00 O ATOM 651 CB ALA A 45 -1.254 -16.010 -0.731 1.00 0.00 C ATOM 0 H ALA A 45 -0.484 -17.533 1.206 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.020 -17.476 -1.785 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.164 -15.261 -1.518 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.188 -16.558 -0.857 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.250 -15.517 0.241 1.00 0.00 H new ATOM 657 N CYS A 46 1.675 -16.040 0.594 1.00 0.00 N ATOM 658 CA CYS A 46 2.963 -15.318 0.811 1.00 0.00 C ATOM 659 C CYS A 46 3.834 -16.029 1.873 1.00 0.00 C ATOM 660 O CYS A 46 4.873 -15.537 2.267 1.00 0.00 O ATOM 661 CB CYS A 46 2.553 -13.882 1.209 1.00 0.00 C ATOM 662 SG CYS A 46 2.266 -13.719 2.994 1.00 0.00 S ATOM 0 H CYS A 46 1.193 -16.342 1.441 1.00 0.00 H new ATOM 0 HA CYS A 46 3.592 -15.302 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.334 -13.185 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.648 -13.602 0.670 1.00 0.00 H new ATOM 0 HG CYS A 46 1.055 -13.294 3.202 1.00 0.00 H new ATOM 667 N ARG A 47 3.431 -17.200 2.303 1.00 0.00 N ATOM 668 CA ARG A 47 4.239 -17.977 3.301 1.00 0.00 C ATOM 669 C ARG A 47 4.493 -17.198 4.601 1.00 0.00 C ATOM 670 O ARG A 47 5.351 -17.564 5.381 1.00 0.00 O ATOM 671 CB ARG A 47 5.564 -18.260 2.593 1.00 0.00 C ATOM 672 CG ARG A 47 5.926 -19.737 2.763 1.00 0.00 C ATOM 673 CD ARG A 47 5.156 -20.572 1.739 1.00 0.00 C ATOM 674 NE ARG A 47 6.073 -21.696 1.396 1.00 0.00 N ATOM 675 CZ ARG A 47 5.633 -22.924 1.410 1.00 0.00 C ATOM 676 NH1 ARG A 47 4.820 -23.315 2.353 1.00 0.00 N ATOM 677 NH2 ARG A 47 6.006 -23.763 0.482 1.00 0.00 N ATOM 0 H ARG A 47 2.569 -17.657 2.004 1.00 0.00 H new ATOM 0 HA ARG A 47 3.708 -18.879 3.604 1.00 0.00 H new ATOM 0 HB2 ARG A 47 5.483 -18.014 1.534 1.00 0.00 H new ATOM 0 HB3 ARG A 47 6.352 -17.631 3.007 1.00 0.00 H new ATOM 0 HG2 ARG A 47 6.999 -19.877 2.630 1.00 0.00 H new ATOM 0 HG3 ARG A 47 5.685 -20.068 3.773 1.00 0.00 H new ATOM 0 HD2 ARG A 47 4.218 -20.940 2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 47 4.905 -19.983 0.857 1.00 0.00 H new ATOM 0 HE ARG A 47 7.044 -21.505 1.150 1.00 0.00 H new ATOM 0 HH11 ARG A 47 4.529 -22.660 3.079 1.00 0.00 H new ATOM 0 HH12 ARG A 47 4.476 -24.275 2.364 1.00 0.00 H new ATOM 0 HH21 ARG A 47 6.642 -23.459 -0.255 1.00 0.00 H new ATOM 0 HH22 ARG A 47 5.661 -24.723 0.494 1.00 0.00 H new ATOM 691 N SER A 48 3.764 -16.149 4.860 1.00 0.00 N ATOM 692 CA SER A 48 3.995 -15.397 6.131 1.00 0.00 C ATOM 693 C SER A 48 3.467 -16.208 7.320 1.00 0.00 C ATOM 694 O SER A 48 2.606 -17.051 7.155 1.00 0.00 O ATOM 695 CB SER A 48 3.209 -14.095 5.990 1.00 0.00 C ATOM 696 OG SER A 48 1.846 -14.392 5.719 1.00 0.00 O ATOM 0 H SER A 48 3.027 -15.781 4.258 1.00 0.00 H new ATOM 0 HA SER A 48 5.054 -15.209 6.306 1.00 0.00 H new ATOM 0 HB2 SER A 48 3.290 -13.508 6.905 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.628 -13.490 5.186 1.00 0.00 H new ATOM 0 HG SER A 48 1.571 -13.943 4.893 1.00 0.00 H new ATOM 702 N PRO A 49 3.993 -15.929 8.487 1.00 0.00 N ATOM 703 CA PRO A 49 3.552 -16.649 9.707 1.00 0.00 C ATOM 704 C PRO A 49 2.116 -16.255 10.067 1.00 0.00 C ATOM 705 O PRO A 49 1.724 -15.112 9.943 1.00 0.00 O ATOM 706 CB PRO A 49 4.541 -16.188 10.775 1.00 0.00 C ATOM 707 CG PRO A 49 5.039 -14.865 10.287 1.00 0.00 C ATOM 708 CD PRO A 49 5.030 -14.930 8.782 1.00 0.00 C ATOM 0 HA PRO A 49 3.544 -17.733 9.591 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.058 -16.095 11.748 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.358 -16.900 10.892 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.402 -14.056 10.644 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.044 -14.668 10.660 1.00 0.00 H new ATOM 0 HD2 PRO A 49 4.792 -13.962 8.340 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.001 -15.231 8.388 1.00 0.00 H new ATOM 716 N LYS A 50 1.326 -17.200 10.500 1.00 0.00 N ATOM 717 CA LYS A 50 -0.093 -16.901 10.859 1.00 0.00 C ATOM 718 C LYS A 50 -0.197 -15.657 11.741 1.00 0.00 C ATOM 719 O LYS A 50 -1.178 -14.941 11.693 1.00 0.00 O ATOM 720 CB LYS A 50 -0.568 -18.143 11.615 1.00 0.00 C ATOM 721 CG LYS A 50 -2.068 -18.040 11.887 1.00 0.00 C ATOM 722 CD LYS A 50 -2.448 -19.025 12.995 1.00 0.00 C ATOM 723 CE LYS A 50 -3.716 -18.539 13.701 1.00 0.00 C ATOM 724 NZ LYS A 50 -3.781 -19.339 14.958 1.00 0.00 N ATOM 0 H LYS A 50 1.604 -18.174 10.622 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.699 -16.691 9.978 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.355 -19.039 11.032 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.024 -18.238 12.555 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.327 -17.023 12.183 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.630 -18.261 10.980 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.612 -20.017 12.573 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.632 -19.114 13.712 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.666 -17.471 13.914 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.599 -18.700 13.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -4.734 -19.742 15.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.082 -20.108 14.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.572 -18.725 15.771 1.00 0.00 H new ATOM 738 N ASN A 51 0.795 -15.381 12.542 1.00 0.00 N ATOM 739 CA ASN A 51 0.714 -14.168 13.405 1.00 0.00 C ATOM 740 C ASN A 51 0.655 -12.907 12.535 1.00 0.00 C ATOM 741 O ASN A 51 0.323 -11.837 13.003 1.00 0.00 O ATOM 742 CB ASN A 51 1.981 -14.186 14.265 1.00 0.00 C ATOM 743 CG ASN A 51 3.223 -14.148 13.371 1.00 0.00 C ATOM 744 OD1 ASN A 51 3.246 -13.464 12.369 1.00 0.00 O ATOM 745 ND2 ASN A 51 4.271 -14.853 13.702 1.00 0.00 N ATOM 0 H ASN A 51 1.647 -15.934 12.637 1.00 0.00 H new ATOM 0 HA ASN A 51 -0.182 -14.165 14.026 1.00 0.00 H new ATOM 0 HB2 ASN A 51 1.983 -13.331 14.941 1.00 0.00 H new ATOM 0 HB3 ASN A 51 1.997 -15.082 14.885 1.00 0.00 H new ATOM 0 HD21 ASN A 51 5.107 -14.828 13.119 1.00 0.00 H new ATOM 0 HD22 ASN A 51 4.253 -15.428 14.544 1.00 0.00 H new ATOM 752 N GLN A 52 0.961 -13.025 11.268 1.00 0.00 N ATOM 753 CA GLN A 52 0.905 -11.835 10.376 1.00 0.00 C ATOM 754 C GLN A 52 -0.518 -11.648 9.833 1.00 0.00 C ATOM 755 O GLN A 52 -0.799 -10.703 9.120 1.00 0.00 O ATOM 756 CB GLN A 52 1.878 -12.146 9.237 1.00 0.00 C ATOM 757 CG GLN A 52 2.909 -11.022 9.122 1.00 0.00 C ATOM 758 CD GLN A 52 2.199 -9.711 8.779 1.00 0.00 C ATOM 759 OE1 GLN A 52 1.294 -9.699 7.838 1.00 0.00 O flip ATOM 760 NE2 GLN A 52 2.471 -8.686 9.372 1.00 0.00 N flip ATOM 0 H GLN A 52 1.246 -13.894 10.816 1.00 0.00 H new ATOM 0 HA GLN A 52 1.170 -10.915 10.897 1.00 0.00 H new ATOM 0 HB2 GLN A 52 2.380 -13.096 9.423 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.334 -12.251 8.299 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.455 -10.918 10.060 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.642 -11.263 8.352 1.00 0.00 H new ATOM 0 HE21 GLN A 52 3.178 -8.694 10.107 1.00 0.00 H new ATOM 0 HE22 GLN A 52 1.992 -7.817 9.135 1.00 0.00 H new ATOM 769 N PHE A 53 -1.423 -12.540 10.159 1.00 0.00 N ATOM 770 CA PHE A 53 -2.817 -12.389 9.648 1.00 0.00 C ATOM 771 C PHE A 53 -3.597 -11.402 10.522 1.00 0.00 C ATOM 772 O PHE A 53 -3.167 -11.028 11.594 1.00 0.00 O ATOM 773 CB PHE A 53 -3.436 -13.785 9.742 1.00 0.00 C ATOM 774 CG PHE A 53 -3.034 -14.597 8.533 1.00 0.00 C ATOM 775 CD1 PHE A 53 -1.709 -15.024 8.384 1.00 0.00 C ATOM 776 CD2 PHE A 53 -3.988 -14.923 7.562 1.00 0.00 C ATOM 777 CE1 PHE A 53 -1.338 -15.777 7.264 1.00 0.00 C ATOM 778 CE2 PHE A 53 -3.618 -15.677 6.442 1.00 0.00 C ATOM 779 CZ PHE A 53 -2.293 -16.104 6.293 1.00 0.00 C ATOM 0 H PHE A 53 -1.258 -13.355 10.749 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.838 -12.003 8.629 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.103 -14.281 10.654 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.522 -13.710 9.798 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.973 -14.772 9.133 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -5.010 -14.593 7.677 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.316 -16.106 7.149 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -4.354 -15.929 5.693 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.007 -16.686 5.429 1.00 0.00 H new ATOM 789 N LYS A 54 -4.746 -10.984 10.068 1.00 0.00 N ATOM 790 CA LYS A 54 -5.563 -10.026 10.866 1.00 0.00 C ATOM 791 C LYS A 54 -7.049 -10.299 10.625 1.00 0.00 C ATOM 792 O LYS A 54 -7.482 -10.455 9.504 1.00 0.00 O ATOM 793 CB LYS A 54 -5.176 -8.645 10.341 1.00 0.00 C ATOM 794 CG LYS A 54 -5.369 -7.607 11.447 1.00 0.00 C ATOM 795 CD LYS A 54 -5.623 -6.235 10.819 1.00 0.00 C ATOM 796 CE LYS A 54 -6.948 -6.263 10.054 1.00 0.00 C ATOM 797 NZ LYS A 54 -7.857 -5.381 10.839 1.00 0.00 N ATOM 0 H LYS A 54 -5.156 -11.265 9.177 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.387 -10.112 11.938 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.138 -8.648 10.008 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.788 -8.388 9.476 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -6.208 -7.889 12.083 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.485 -7.570 12.084 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.654 -5.469 11.593 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.807 -5.975 10.145 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -6.824 -5.897 9.035 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -7.343 -7.276 9.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -8.789 -5.346 10.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -7.960 -5.758 11.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -7.457 -4.422 10.883 1.00 0.00 H new ATOM 811 N SER A 55 -7.834 -10.369 11.663 1.00 0.00 N ATOM 812 CA SER A 55 -9.287 -10.647 11.468 1.00 0.00 C ATOM 813 C SER A 55 -9.965 -9.502 10.724 1.00 0.00 C ATOM 814 O SER A 55 -9.374 -8.476 10.452 1.00 0.00 O ATOM 815 CB SER A 55 -9.876 -10.777 12.870 1.00 0.00 C ATOM 816 OG SER A 55 -9.610 -9.592 13.610 1.00 0.00 O ATOM 0 H SER A 55 -7.537 -10.247 12.631 1.00 0.00 H new ATOM 0 HA SER A 55 -9.438 -11.548 10.874 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.951 -10.947 12.810 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.445 -11.640 13.378 1.00 0.00 H new ATOM 0 HG SER A 55 -9.990 -9.676 14.509 1.00 0.00 H new ATOM 822 N ILE A 56 -11.212 -9.678 10.404 1.00 0.00 N ATOM 823 CA ILE A 56 -11.966 -8.610 9.681 1.00 0.00 C ATOM 824 C ILE A 56 -13.474 -8.818 9.853 1.00 0.00 C ATOM 825 O ILE A 56 -14.141 -9.358 8.993 1.00 0.00 O ATOM 826 CB ILE A 56 -11.563 -8.746 8.209 1.00 0.00 C ATOM 827 CG1 ILE A 56 -12.290 -7.685 7.381 1.00 0.00 C ATOM 828 CG2 ILE A 56 -11.945 -10.135 7.695 1.00 0.00 C ATOM 829 CD1 ILE A 56 -11.291 -6.621 6.916 1.00 0.00 C ATOM 0 H ILE A 56 -11.749 -10.520 10.611 1.00 0.00 H new ATOM 0 HA ILE A 56 -11.737 -7.617 10.066 1.00 0.00 H new ATOM 0 HB ILE A 56 -10.485 -8.609 8.118 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -12.770 -8.148 6.519 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -13.078 -7.223 7.975 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -11.657 -10.227 6.648 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -11.429 -10.895 8.282 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -13.022 -10.274 7.788 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -11.811 -5.866 6.326 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -10.831 -6.149 7.784 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -10.519 -7.089 6.306 1.00 0.00 H new