USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 316 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 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 15 MET CE :methyl 161:sc= -0.247 (180deg=-0.772) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.168 X(o=-0.17,f=0.32) USER MOD Single : A 19 LYS NZ :NH3+ -121:sc= -0.0246 (180deg=-0.496) USER MOD Single : A 24 GLN : amide:sc= -0.322 X(o=-0.32,f=0.15) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN :FLIP amide:sc=-0.000791 F(o=-0.81,f=-0.00079) USER MOD Single : A 43 THR OG1 : rot 97:sc= 0.603 USER MOD Single : A 44 CYS SG : rot 75:sc= 0.471 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 157 N PHE A 11 -11.385 20.722 22.541 1.00 0.00 N ATOM 158 CA PHE A 11 -10.304 21.659 22.124 1.00 0.00 C ATOM 159 C PHE A 11 -10.826 23.097 22.109 1.00 0.00 C ATOM 160 O PHE A 11 -10.089 24.030 21.854 1.00 0.00 O ATOM 161 CB PHE A 11 -9.928 21.222 20.710 1.00 0.00 C ATOM 162 CG PHE A 11 -9.026 20.011 20.774 1.00 0.00 C ATOM 163 CD1 PHE A 11 -9.571 18.738 20.992 1.00 0.00 C ATOM 164 CD2 PHE A 11 -7.645 20.162 20.609 1.00 0.00 C ATOM 165 CE1 PHE A 11 -8.733 17.620 21.046 1.00 0.00 C ATOM 166 CE2 PHE A 11 -6.808 19.042 20.664 1.00 0.00 C ATOM 167 CZ PHE A 11 -7.353 17.773 20.881 1.00 0.00 C ATOM 0 HA PHE A 11 -9.453 21.633 22.804 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.827 20.988 20.140 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.424 22.036 20.189 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.637 18.621 21.118 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.225 21.142 20.439 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -9.151 16.639 21.215 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.742 19.158 20.539 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.707 16.909 20.921 1.00 0.00 H new ATOM 177 N GLN A 12 -12.088 23.287 22.372 1.00 0.00 N ATOM 178 CA GLN A 12 -12.646 24.669 22.367 1.00 0.00 C ATOM 179 C GLN A 12 -11.724 25.610 23.147 1.00 0.00 C ATOM 180 O GLN A 12 -11.463 26.722 22.734 1.00 0.00 O ATOM 181 CB GLN A 12 -14.004 24.557 23.057 1.00 0.00 C ATOM 182 CG GLN A 12 -14.771 25.869 22.879 1.00 0.00 C ATOM 183 CD GLN A 12 -16.218 25.680 23.339 1.00 0.00 C ATOM 184 OE1 GLN A 12 -16.600 24.603 23.751 1.00 0.00 O ATOM 185 NE2 GLN A 12 -17.045 26.687 23.283 1.00 0.00 N ATOM 0 H GLN A 12 -12.756 22.548 22.590 1.00 0.00 H new ATOM 0 HA GLN A 12 -12.737 25.073 21.359 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -14.573 23.729 22.633 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -13.870 24.342 24.117 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -14.295 26.662 23.456 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -14.748 26.177 21.834 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -16.725 27.591 22.937 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -18.012 26.570 23.585 1.00 0.00 H new ATOM 194 N ALA A 13 -11.227 25.169 24.269 1.00 0.00 N ATOM 195 CA ALA A 13 -10.319 26.037 25.072 1.00 0.00 C ATOM 196 C ALA A 13 -9.089 26.415 24.246 1.00 0.00 C ATOM 197 O ALA A 13 -8.345 27.309 24.595 1.00 0.00 O ATOM 198 CB ALA A 13 -9.916 25.183 26.274 1.00 0.00 C ATOM 0 H ALA A 13 -11.409 24.247 24.665 1.00 0.00 H new ATOM 0 HA ALA A 13 -10.797 26.968 25.377 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.245 25.753 26.917 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -10.807 24.903 26.837 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.409 24.283 25.927 1.00 0.00 H new ATOM 204 N PHE A 14 -8.866 25.736 23.154 1.00 0.00 N ATOM 205 CA PHE A 14 -7.683 26.052 22.312 1.00 0.00 C ATOM 206 C PHE A 14 -8.075 26.987 21.163 1.00 0.00 C ATOM 207 O PHE A 14 -7.381 27.089 20.171 1.00 0.00 O ATOM 208 CB PHE A 14 -7.223 24.700 21.781 1.00 0.00 C ATOM 209 CG PHE A 14 -6.930 23.784 22.945 1.00 0.00 C ATOM 210 CD1 PHE A 14 -6.313 24.290 24.095 1.00 0.00 C ATOM 211 CD2 PHE A 14 -7.277 22.431 22.874 1.00 0.00 C ATOM 212 CE1 PHE A 14 -6.042 23.441 25.174 1.00 0.00 C ATOM 213 CE2 PHE A 14 -7.005 21.581 23.953 1.00 0.00 C ATOM 214 CZ PHE A 14 -6.387 22.086 25.103 1.00 0.00 C ATOM 0 H PHE A 14 -9.453 24.976 22.810 1.00 0.00 H new ATOM 0 HA PHE A 14 -6.898 26.565 22.868 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.993 24.264 21.145 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.332 24.822 21.165 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.046 25.335 24.150 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.755 22.042 21.987 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.567 23.831 26.062 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.272 20.536 23.898 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.176 21.431 25.935 1.00 0.00 H new ATOM 224 N MET A 15 -9.180 27.670 21.288 1.00 0.00 N ATOM 225 CA MET A 15 -9.608 28.598 20.208 1.00 0.00 C ATOM 226 C MET A 15 -9.122 30.014 20.508 1.00 0.00 C ATOM 227 O MET A 15 -9.747 30.758 21.238 1.00 0.00 O ATOM 228 CB MET A 15 -11.130 28.536 20.227 1.00 0.00 C ATOM 229 CG MET A 15 -11.569 27.108 19.921 1.00 0.00 C ATOM 230 SD MET A 15 -13.376 27.010 19.931 1.00 0.00 S ATOM 231 CE MET A 15 -13.660 27.893 18.376 1.00 0.00 C ATOM 0 H MET A 15 -9.804 27.624 22.093 1.00 0.00 H new ATOM 0 HA MET A 15 -9.199 28.325 19.235 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.508 28.846 21.201 1.00 0.00 H new ATOM 0 HB3 MET A 15 -11.545 29.224 19.490 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.184 26.799 18.949 1.00 0.00 H new ATOM 0 HG3 MET A 15 -11.154 26.423 20.661 1.00 0.00 H new ATOM 0 HE1 MET A 15 -14.661 27.668 18.007 1.00 0.00 H new ATOM 0 HE2 MET A 15 -13.568 28.966 18.545 1.00 0.00 H new ATOM 0 HE3 MET A 15 -12.922 27.577 17.638 1.00 0.00 H new ATOM 241 N LYS A 16 -8.009 30.389 19.950 1.00 0.00 N ATOM 242 CA LYS A 16 -7.473 31.758 20.200 1.00 0.00 C ATOM 243 C LYS A 16 -8.201 32.779 19.324 1.00 0.00 C ATOM 244 O LYS A 16 -7.877 32.962 18.167 1.00 0.00 O ATOM 245 CB LYS A 16 -5.993 31.683 19.820 1.00 0.00 C ATOM 246 CG LYS A 16 -5.406 33.094 19.775 1.00 0.00 C ATOM 247 CD LYS A 16 -3.904 33.014 19.497 1.00 0.00 C ATOM 248 CE LYS A 16 -3.256 34.365 19.804 1.00 0.00 C ATOM 249 NZ LYS A 16 -1.810 34.169 19.506 1.00 0.00 N ATOM 0 H LYS A 16 -7.444 29.808 19.330 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.611 32.071 21.235 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.451 31.075 20.544 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.880 31.199 18.850 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.899 33.680 18.999 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.585 33.604 20.722 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.451 32.234 20.109 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.730 32.743 18.456 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.683 35.157 19.189 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.410 34.651 20.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.294 35.053 19.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.430 33.413 20.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.694 33.904 18.507 1.00 0.00 H new ATOM 263 N ASN A 17 -9.183 33.445 19.865 1.00 0.00 N ATOM 264 CA ASN A 17 -9.933 34.453 19.061 1.00 0.00 C ATOM 265 C ASN A 17 -10.602 33.778 17.861 1.00 0.00 C ATOM 266 O ASN A 17 -10.349 34.123 16.724 1.00 0.00 O ATOM 267 CB ASN A 17 -8.874 35.451 18.593 1.00 0.00 C ATOM 268 CG ASN A 17 -9.555 36.751 18.164 1.00 0.00 C ATOM 269 OD1 ASN A 17 -10.424 36.744 17.316 1.00 0.00 O ATOM 270 ND2 ASN A 17 -9.194 37.874 18.719 1.00 0.00 N ATOM 0 H ASN A 17 -9.499 33.336 20.829 1.00 0.00 H new ATOM 0 HA ASN A 17 -10.723 34.936 19.635 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.164 35.648 19.396 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.307 35.033 17.761 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.642 38.747 18.441 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.464 37.879 19.431 1.00 0.00 H new ATOM 277 N GLY A 18 -11.452 32.820 18.104 1.00 0.00 N ATOM 278 CA GLY A 18 -12.135 32.125 16.977 1.00 0.00 C ATOM 279 C GLY A 18 -11.098 31.384 16.130 1.00 0.00 C ATOM 280 O GLY A 18 -11.346 31.035 14.993 1.00 0.00 O ATOM 0 H GLY A 18 -11.704 32.488 19.035 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -12.874 31.423 17.363 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.673 32.847 16.363 1.00 0.00 H new ATOM 284 N LYS A 19 -9.937 31.141 16.674 1.00 0.00 N ATOM 285 CA LYS A 19 -8.886 30.424 15.901 1.00 0.00 C ATOM 286 C LYS A 19 -8.376 29.222 16.699 1.00 0.00 C ATOM 287 O LYS A 19 -7.770 29.369 17.743 1.00 0.00 O ATOM 288 CB LYS A 19 -7.774 31.452 15.706 1.00 0.00 C ATOM 289 CG LYS A 19 -6.862 31.011 14.559 1.00 0.00 C ATOM 290 CD LYS A 19 -5.919 29.910 15.048 1.00 0.00 C ATOM 291 CE LYS A 19 -4.929 29.557 13.936 1.00 0.00 C ATOM 292 NZ LYS A 19 -3.951 30.683 13.923 1.00 0.00 N ATOM 0 H LYS A 19 -9.671 31.409 17.622 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.256 30.039 14.951 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.203 32.430 15.487 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.196 31.556 16.624 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.461 30.647 13.724 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.286 31.860 14.192 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.382 30.244 15.936 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.491 29.027 15.335 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.434 28.606 14.134 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.433 29.460 12.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.952 31.133 12.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.219 31.384 14.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.999 30.319 14.131 1.00 0.00 H new ATOM 306 N LEU A 20 -8.619 28.033 16.219 1.00 0.00 N ATOM 307 CA LEU A 20 -8.153 26.822 16.954 1.00 0.00 C ATOM 308 C LEU A 20 -6.691 26.518 16.613 1.00 0.00 C ATOM 309 O LEU A 20 -6.359 26.207 15.486 1.00 0.00 O ATOM 310 CB LEU A 20 -9.061 25.693 16.465 1.00 0.00 C ATOM 311 CG LEU A 20 -9.025 24.534 17.464 1.00 0.00 C ATOM 312 CD1 LEU A 20 -9.867 23.373 16.929 1.00 0.00 C ATOM 313 CD2 LEU A 20 -7.579 24.068 17.655 1.00 0.00 C ATOM 0 H LEU A 20 -9.120 27.847 15.350 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.203 26.952 18.035 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.082 26.057 16.352 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.735 25.350 15.483 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.429 24.867 18.420 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.842 22.547 17.640 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.897 23.703 16.793 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.463 23.041 15.973 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.554 23.243 18.367 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.175 23.735 16.699 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.978 24.894 18.036 1.00 0.00 H new ATOM 325 N PHE A 21 -5.817 26.591 17.580 1.00 0.00 N ATOM 326 CA PHE A 21 -4.381 26.288 17.304 1.00 0.00 C ATOM 327 C PHE A 21 -4.049 24.873 17.788 1.00 0.00 C ATOM 328 O PHE A 21 -3.407 24.683 18.800 1.00 0.00 O ATOM 329 CB PHE A 21 -3.564 27.338 18.072 1.00 0.00 C ATOM 330 CG PHE A 21 -4.137 27.554 19.455 1.00 0.00 C ATOM 331 CD1 PHE A 21 -3.711 26.756 20.525 1.00 0.00 C ATOM 332 CD2 PHE A 21 -5.087 28.560 19.668 1.00 0.00 C ATOM 333 CE1 PHE A 21 -4.237 26.964 21.806 1.00 0.00 C ATOM 334 CE2 PHE A 21 -5.612 28.767 20.950 1.00 0.00 C ATOM 335 CZ PHE A 21 -5.188 27.969 22.018 1.00 0.00 C ATOM 0 H PHE A 21 -6.032 26.846 18.544 1.00 0.00 H new ATOM 0 HA PHE A 21 -4.154 26.328 16.239 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.526 27.013 18.149 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.563 28.279 17.522 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.977 25.981 20.362 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.415 29.176 18.844 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.909 26.349 22.631 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.345 29.543 21.114 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.594 28.128 23.006 1.00 0.00 H new ATOM 345 N CYS A 22 -4.488 23.879 17.066 1.00 0.00 N ATOM 346 CA CYS A 22 -4.211 22.472 17.476 1.00 0.00 C ATOM 347 C CYS A 22 -2.699 22.210 17.628 1.00 0.00 C ATOM 348 O CYS A 22 -2.295 21.561 18.571 1.00 0.00 O ATOM 349 CB CYS A 22 -4.821 21.603 16.368 1.00 0.00 C ATOM 350 SG CYS A 22 -4.186 19.911 16.495 1.00 0.00 S ATOM 0 H CYS A 22 -5.028 23.980 16.207 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.642 22.247 18.451 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.908 21.601 16.452 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.578 22.020 15.391 1.00 0.00 H new ATOM 355 N PRO A 23 -1.897 22.703 16.708 1.00 0.00 N ATOM 356 CA PRO A 23 -0.433 22.478 16.795 1.00 0.00 C ATOM 357 C PRO A 23 0.160 23.177 18.024 1.00 0.00 C ATOM 358 O PRO A 23 0.805 24.201 17.913 1.00 0.00 O ATOM 359 CB PRO A 23 0.086 23.119 15.504 1.00 0.00 C ATOM 360 CG PRO A 23 -1.109 23.696 14.723 1.00 0.00 C ATOM 361 CD PRO A 23 -2.385 23.491 15.548 1.00 0.00 C ATOM 0 HA PRO A 23 -0.165 21.426 16.897 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.802 23.907 15.735 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.611 22.379 14.899 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.954 24.757 14.525 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.202 23.202 13.756 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.824 24.439 15.858 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.149 22.954 14.986 1.00 0.00 H new ATOM 369 N GLN A 24 -0.039 22.631 19.195 1.00 0.00 N ATOM 370 CA GLN A 24 0.529 23.266 20.415 1.00 0.00 C ATOM 371 C GLN A 24 1.487 22.284 21.105 1.00 0.00 C ATOM 372 O GLN A 24 2.524 21.945 20.570 1.00 0.00 O ATOM 373 CB GLN A 24 -0.680 23.590 21.300 1.00 0.00 C ATOM 374 CG GLN A 24 -1.583 22.358 21.424 1.00 0.00 C ATOM 375 CD GLN A 24 -2.506 22.525 22.633 1.00 0.00 C ATOM 376 OE1 GLN A 24 -3.684 22.780 22.482 1.00 0.00 O ATOM 377 NE2 GLN A 24 -2.017 22.391 23.836 1.00 0.00 N ATOM 0 H GLN A 24 -0.569 21.775 19.357 1.00 0.00 H new ATOM 0 HA GLN A 24 1.104 24.166 20.197 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.344 23.906 22.288 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.241 24.421 20.873 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.173 22.233 20.516 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.977 21.459 21.536 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.028 22.177 23.964 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.624 22.500 24.648 1.00 0.00 H new ATOM 386 N ASP A 25 1.154 21.817 22.277 1.00 0.00 N ATOM 387 CA ASP A 25 2.050 20.855 22.978 1.00 0.00 C ATOM 388 C ASP A 25 1.559 19.424 22.746 1.00 0.00 C ATOM 389 O ASP A 25 1.082 18.769 23.649 1.00 0.00 O ATOM 390 CB ASP A 25 1.937 21.226 24.455 1.00 0.00 C ATOM 391 CG ASP A 25 2.612 20.148 25.306 1.00 0.00 C ATOM 392 OD1 ASP A 25 3.640 19.646 24.883 1.00 0.00 O ATOM 393 OD2 ASP A 25 2.088 19.843 26.365 1.00 0.00 O ATOM 0 H ASP A 25 0.300 22.060 22.779 1.00 0.00 H new ATOM 0 HA ASP A 25 3.079 20.903 22.622 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.407 22.193 24.635 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.889 21.323 24.737 1.00 0.00 H new ATOM 398 N LYS A 26 1.667 18.935 21.541 1.00 0.00 N ATOM 399 CA LYS A 26 1.197 17.548 21.253 1.00 0.00 C ATOM 400 C LYS A 26 2.028 16.516 22.025 1.00 0.00 C ATOM 401 O LYS A 26 1.732 15.337 22.006 1.00 0.00 O ATOM 402 CB LYS A 26 1.383 17.373 19.746 1.00 0.00 C ATOM 403 CG LYS A 26 0.240 18.077 19.011 1.00 0.00 C ATOM 404 CD LYS A 26 0.247 17.663 17.539 1.00 0.00 C ATOM 405 CE LYS A 26 -0.887 18.382 16.804 1.00 0.00 C ATOM 406 NZ LYS A 26 -0.762 17.939 15.387 1.00 0.00 N ATOM 0 H LYS A 26 2.060 19.435 20.743 1.00 0.00 H new ATOM 0 HA LYS A 26 0.162 17.398 21.559 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.341 17.789 19.435 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.397 16.314 19.490 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.715 17.817 19.468 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.350 19.158 19.096 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.206 17.912 17.084 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.124 16.583 17.453 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.859 18.114 17.218 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.791 19.464 16.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.506 18.389 14.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.171 18.213 15.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.864 16.905 15.336 1.00 0.00 H new ATOM 420 N LYS A 27 3.059 16.943 22.705 1.00 0.00 N ATOM 421 CA LYS A 27 3.896 15.981 23.477 1.00 0.00 C ATOM 422 C LYS A 27 3.007 14.958 24.194 1.00 0.00 C ATOM 423 O LYS A 27 3.417 13.847 24.461 1.00 0.00 O ATOM 424 CB LYS A 27 4.649 16.843 24.490 1.00 0.00 C ATOM 425 CG LYS A 27 5.798 17.569 23.787 1.00 0.00 C ATOM 426 CD LYS A 27 6.491 18.508 24.777 1.00 0.00 C ATOM 427 CE LYS A 27 7.566 19.316 24.047 1.00 0.00 C ATOM 428 NZ LYS A 27 8.279 20.061 25.122 1.00 0.00 N ATOM 0 H LYS A 27 3.357 17.917 22.759 1.00 0.00 H new ATOM 0 HA LYS A 27 4.573 15.415 22.837 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.971 17.566 24.944 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.037 16.220 25.296 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.513 16.846 23.394 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.418 18.136 22.937 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.761 19.179 25.230 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.940 17.933 25.587 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.247 18.664 23.499 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.123 19.997 23.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.033 20.640 24.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.607 20.678 25.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.695 19.386 25.795 1.00 0.00 H new ATOM 442 N PHE A 28 1.792 15.324 24.502 1.00 0.00 N ATOM 443 CA PHE A 28 0.879 14.371 25.194 1.00 0.00 C ATOM 444 C PHE A 28 0.963 12.989 24.537 1.00 0.00 C ATOM 445 O PHE A 28 0.685 11.979 25.154 1.00 0.00 O ATOM 446 CB PHE A 28 -0.518 14.962 25.013 1.00 0.00 C ATOM 447 CG PHE A 28 -0.565 16.353 25.600 1.00 0.00 C ATOM 448 CD1 PHE A 28 -0.363 16.543 26.971 1.00 0.00 C ATOM 449 CD2 PHE A 28 -0.815 17.452 24.771 1.00 0.00 C ATOM 450 CE1 PHE A 28 -0.412 17.834 27.514 1.00 0.00 C ATOM 451 CE2 PHE A 28 -0.864 18.742 25.311 1.00 0.00 C ATOM 452 CZ PHE A 28 -0.662 18.933 26.683 1.00 0.00 C ATOM 0 H PHE A 28 1.393 16.242 24.304 1.00 0.00 H new ATOM 0 HA PHE A 28 1.136 14.241 26.245 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.774 14.995 23.954 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.258 14.327 25.500 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.169 15.695 27.611 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.970 17.304 23.712 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.257 17.981 28.573 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.057 19.589 24.670 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.699 19.928 27.101 1.00 0.00 H new ATOM 462 N PHE A 29 1.343 12.939 23.289 1.00 0.00 N ATOM 463 CA PHE A 29 1.445 11.627 22.584 1.00 0.00 C ATOM 464 C PHE A 29 2.113 10.578 23.479 1.00 0.00 C ATOM 465 O PHE A 29 1.927 9.390 23.303 1.00 0.00 O ATOM 466 CB PHE A 29 2.309 11.910 21.355 1.00 0.00 C ATOM 467 CG PHE A 29 2.309 10.703 20.448 1.00 0.00 C ATOM 468 CD1 PHE A 29 2.955 9.528 20.848 1.00 0.00 C ATOM 469 CD2 PHE A 29 1.666 10.761 19.207 1.00 0.00 C ATOM 470 CE1 PHE A 29 2.956 8.409 20.008 1.00 0.00 C ATOM 471 CE2 PHE A 29 1.667 9.642 18.365 1.00 0.00 C ATOM 472 CZ PHE A 29 2.312 8.466 18.766 1.00 0.00 C ATOM 0 H PHE A 29 1.588 13.753 22.725 1.00 0.00 H new ATOM 0 HA PHE A 29 0.466 11.229 22.319 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.926 12.779 20.821 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.328 12.148 21.661 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.453 9.485 21.805 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.169 11.669 18.898 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.453 7.502 20.317 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.170 9.686 17.407 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.313 7.603 18.117 1.00 0.00 H new ATOM 482 N GLN A 30 2.896 11.004 24.432 1.00 0.00 N ATOM 483 CA GLN A 30 3.580 10.028 25.331 1.00 0.00 C ATOM 484 C GLN A 30 2.568 9.328 26.245 1.00 0.00 C ATOM 485 O GLN A 30 2.921 8.462 27.022 1.00 0.00 O ATOM 486 CB GLN A 30 4.552 10.871 26.156 1.00 0.00 C ATOM 487 CG GLN A 30 3.765 11.809 27.072 1.00 0.00 C ATOM 488 CD GLN A 30 4.738 12.683 27.867 1.00 0.00 C ATOM 489 OE1 GLN A 30 5.638 12.179 28.511 1.00 0.00 O ATOM 490 NE2 GLN A 30 4.595 13.979 27.849 1.00 0.00 N ATOM 0 H GLN A 30 3.093 11.986 24.628 1.00 0.00 H new ATOM 0 HA GLN A 30 4.086 9.242 24.771 1.00 0.00 H new ATOM 0 HB2 GLN A 30 5.198 10.224 26.749 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.199 11.449 25.496 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.097 12.435 26.481 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.140 11.230 27.752 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.840 14.401 27.309 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.238 14.570 28.375 1.00 0.00 H new ATOM 499 N SER A 31 1.315 9.692 26.167 1.00 0.00 N ATOM 500 CA SER A 31 0.299 9.038 27.042 1.00 0.00 C ATOM 501 C SER A 31 -0.981 8.751 26.253 1.00 0.00 C ATOM 502 O SER A 31 -1.299 9.431 25.298 1.00 0.00 O ATOM 503 CB SER A 31 0.025 10.050 28.155 1.00 0.00 C ATOM 504 OG SER A 31 -1.005 9.557 28.999 1.00 0.00 O ATOM 0 H SER A 31 0.953 10.410 25.539 1.00 0.00 H new ATOM 0 HA SER A 31 0.649 8.083 27.433 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.932 10.225 28.734 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.269 11.008 27.726 1.00 0.00 H new ATOM 0 HG SER A 31 -1.180 10.204 29.714 1.00 0.00 H new ATOM 510 N LEU A 32 -1.721 7.749 26.647 1.00 0.00 N ATOM 511 CA LEU A 32 -2.982 7.424 25.919 1.00 0.00 C ATOM 512 C LEU A 32 -3.842 8.677 25.779 1.00 0.00 C ATOM 513 O LEU A 32 -4.336 8.989 24.713 1.00 0.00 O ATOM 514 CB LEU A 32 -3.689 6.386 26.788 1.00 0.00 C ATOM 515 CG LEU A 32 -4.546 5.479 25.903 1.00 0.00 C ATOM 516 CD1 LEU A 32 -4.862 4.183 26.652 1.00 0.00 C ATOM 517 CD2 LEU A 32 -5.850 6.196 25.550 1.00 0.00 C ATOM 0 H LEU A 32 -1.508 7.143 27.439 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.793 7.050 24.913 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.955 5.792 27.333 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.313 6.882 27.531 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.001 5.245 24.989 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.473 3.538 26.021 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.933 3.672 26.902 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.406 4.415 27.567 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.461 5.550 24.919 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.395 6.431 26.464 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.625 7.118 25.014 1.00 0.00 H new ATOM 529 N ASP A 33 -4.019 9.404 26.845 1.00 0.00 N ATOM 530 CA ASP A 33 -4.841 10.643 26.768 1.00 0.00 C ATOM 531 C ASP A 33 -4.283 11.541 25.670 1.00 0.00 C ATOM 532 O ASP A 33 -5.014 12.166 24.929 1.00 0.00 O ATOM 533 CB ASP A 33 -4.699 11.306 28.138 1.00 0.00 C ATOM 534 CG ASP A 33 -5.443 10.477 29.187 1.00 0.00 C ATOM 535 OD1 ASP A 33 -6.235 9.637 28.796 1.00 0.00 O ATOM 536 OD2 ASP A 33 -5.207 10.698 30.364 1.00 0.00 O ATOM 0 H ASP A 33 -3.631 9.195 27.765 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.887 10.446 26.533 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.646 11.390 28.406 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.101 12.318 28.107 1.00 0.00 H new ATOM 541 N GLY A 34 -2.987 11.591 25.551 1.00 0.00 N ATOM 542 CA GLY A 34 -2.375 12.429 24.488 1.00 0.00 C ATOM 543 C GLY A 34 -2.693 11.794 23.138 1.00 0.00 C ATOM 544 O GLY A 34 -3.230 12.424 22.249 1.00 0.00 O ATOM 0 H GLY A 34 -2.327 11.088 26.144 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.767 13.445 24.532 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.297 12.497 24.631 1.00 0.00 H new ATOM 548 N ILE A 35 -2.383 10.539 22.984 1.00 0.00 N ATOM 549 CA ILE A 35 -2.686 9.857 21.699 1.00 0.00 C ATOM 550 C ILE A 35 -4.160 10.075 21.356 1.00 0.00 C ATOM 551 O ILE A 35 -4.538 10.143 20.203 1.00 0.00 O ATOM 552 CB ILE A 35 -2.387 8.375 21.950 1.00 0.00 C ATOM 553 CG1 ILE A 35 -0.891 8.124 21.754 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.174 7.507 20.964 1.00 0.00 C ATOM 555 CD1 ILE A 35 -0.481 8.587 20.355 1.00 0.00 C ATOM 0 H ILE A 35 -1.934 9.957 23.691 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.099 10.237 20.863 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.680 8.118 22.968 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.318 8.661 22.510 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.669 7.064 21.879 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.955 6.456 21.150 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.241 7.684 21.095 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.886 7.763 19.944 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.585 8.410 20.211 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.046 8.030 19.607 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.690 9.652 20.248 1.00 0.00 H new ATOM 567 N MET A 36 -4.993 10.194 22.354 1.00 0.00 N ATOM 568 CA MET A 36 -6.440 10.420 22.086 1.00 0.00 C ATOM 569 C MET A 36 -6.674 11.866 21.645 1.00 0.00 C ATOM 570 O MET A 36 -7.036 12.128 20.516 1.00 0.00 O ATOM 571 CB MET A 36 -7.145 10.158 23.413 1.00 0.00 C ATOM 572 CG MET A 36 -7.838 8.796 23.365 1.00 0.00 C ATOM 573 SD MET A 36 -8.964 8.640 24.773 1.00 0.00 S ATOM 574 CE MET A 36 -10.482 8.378 23.823 1.00 0.00 C ATOM 0 H MET A 36 -4.735 10.145 23.339 1.00 0.00 H new ATOM 0 HA MET A 36 -6.812 9.772 21.292 1.00 0.00 H new ATOM 0 HB2 MET A 36 -6.424 10.182 24.230 1.00 0.00 H new ATOM 0 HB3 MET A 36 -7.876 10.943 23.609 1.00 0.00 H new ATOM 0 HG2 MET A 36 -8.390 8.690 22.431 1.00 0.00 H new ATOM 0 HG3 MET A 36 -7.096 7.998 23.389 1.00 0.00 H new ATOM 0 HE1 MET A 36 -11.322 8.255 24.506 1.00 0.00 H new ATOM 0 HE2 MET A 36 -10.661 9.239 23.179 1.00 0.00 H new ATOM 0 HE3 MET A 36 -10.378 7.482 23.211 1.00 0.00 H new ATOM 584 N PHE A 37 -6.471 12.809 22.529 1.00 0.00 N ATOM 585 CA PHE A 37 -6.686 14.231 22.146 1.00 0.00 C ATOM 586 C PHE A 37 -5.918 14.528 20.849 1.00 0.00 C ATOM 587 O PHE A 37 -6.448 15.115 19.926 1.00 0.00 O ATOM 588 CB PHE A 37 -6.188 15.056 23.357 1.00 0.00 C ATOM 589 CG PHE A 37 -5.000 15.921 22.993 1.00 0.00 C ATOM 590 CD1 PHE A 37 -3.726 15.354 22.892 1.00 0.00 C ATOM 591 CD2 PHE A 37 -5.179 17.286 22.749 1.00 0.00 C ATOM 592 CE1 PHE A 37 -2.632 16.151 22.545 1.00 0.00 C ATOM 593 CE2 PHE A 37 -4.084 18.082 22.397 1.00 0.00 C ATOM 594 CZ PHE A 37 -2.810 17.513 22.296 1.00 0.00 C ATOM 0 H PHE A 37 -6.168 12.655 23.491 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.727 14.478 21.935 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.997 15.686 23.726 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.913 14.382 24.168 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.587 14.300 23.082 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -6.162 17.725 22.832 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.648 15.713 22.469 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.222 19.135 22.203 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.964 18.127 22.025 1.00 0.00 H new ATOM 604 N ILE A 38 -4.685 14.105 20.754 1.00 0.00 N ATOM 605 CA ILE A 38 -3.918 14.351 19.502 1.00 0.00 C ATOM 606 C ILE A 38 -4.730 13.850 18.309 1.00 0.00 C ATOM 607 O ILE A 38 -4.703 14.424 17.238 1.00 0.00 O ATOM 608 CB ILE A 38 -2.625 13.546 19.648 1.00 0.00 C ATOM 609 CG1 ILE A 38 -1.708 14.230 20.665 1.00 0.00 C ATOM 610 CG2 ILE A 38 -1.919 13.476 18.292 1.00 0.00 C ATOM 611 CD1 ILE A 38 -0.297 13.641 20.566 1.00 0.00 C ATOM 0 H ILE A 38 -4.180 13.603 21.485 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.709 15.408 19.341 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.859 12.539 19.992 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.678 15.303 20.478 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.100 14.093 21.673 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.997 12.903 18.391 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.572 12.990 17.567 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.685 14.485 17.951 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.353 14.130 21.291 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.334 12.572 20.775 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.095 13.801 19.562 1.00 0.00 H new ATOM 623 N ASN A 39 -5.464 12.785 18.493 1.00 0.00 N ATOM 624 CA ASN A 39 -6.292 12.250 17.376 1.00 0.00 C ATOM 625 C ASN A 39 -7.550 13.105 17.215 1.00 0.00 C ATOM 626 O ASN A 39 -8.023 13.337 16.120 1.00 0.00 O ATOM 627 CB ASN A 39 -6.655 10.825 17.793 1.00 0.00 C ATOM 628 CG ASN A 39 -5.570 9.862 17.309 1.00 0.00 C ATOM 629 OD1 ASN A 39 -4.329 10.266 17.266 1.00 0.00 O flip ATOM 630 ND2 ASN A 39 -5.853 8.731 16.966 1.00 0.00 N flip ATOM 0 H ASN A 39 -5.525 12.264 19.368 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.767 12.265 16.421 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.753 10.765 18.877 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.620 10.545 17.370 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -6.822 8.415 17.000 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -5.121 8.097 16.645 1.00 0.00 H new ATOM 637 N LYS A 40 -8.087 13.583 18.303 1.00 0.00 N ATOM 638 CA LYS A 40 -9.305 14.436 18.221 1.00 0.00 C ATOM 639 C LYS A 40 -8.919 15.842 17.754 1.00 0.00 C ATOM 640 O LYS A 40 -9.742 16.599 17.277 1.00 0.00 O ATOM 641 CB LYS A 40 -9.860 14.476 19.646 1.00 0.00 C ATOM 642 CG LYS A 40 -10.588 13.165 19.949 1.00 0.00 C ATOM 643 CD LYS A 40 -11.206 13.235 21.346 1.00 0.00 C ATOM 644 CE LYS A 40 -11.225 11.838 21.966 1.00 0.00 C ATOM 645 NZ LYS A 40 -11.877 12.015 23.295 1.00 0.00 N ATOM 0 H LYS A 40 -7.735 13.420 19.246 1.00 0.00 H new ATOM 0 HA LYS A 40 -10.039 14.050 17.514 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.049 14.627 20.359 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.544 15.318 19.758 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.364 12.988 19.205 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -9.892 12.328 19.889 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.633 13.916 21.975 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -12.219 13.632 21.287 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.782 11.137 21.343 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -10.216 11.439 22.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.927 11.098 23.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.322 12.682 23.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.838 12.389 23.163 1.00 0.00 H new ATOM 659 N CYS A 41 -7.667 16.194 17.887 1.00 0.00 N ATOM 660 CA CYS A 41 -7.219 17.548 17.449 1.00 0.00 C ATOM 661 C CYS A 41 -7.613 17.781 15.990 1.00 0.00 C ATOM 662 O CYS A 41 -8.434 18.622 15.684 1.00 0.00 O ATOM 663 CB CYS A 41 -5.696 17.528 17.595 1.00 0.00 C ATOM 664 SG CYS A 41 -5.117 19.160 18.121 1.00 0.00 S ATOM 0 H CYS A 41 -6.935 15.602 18.280 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.673 18.346 18.036 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.400 16.773 18.324 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.233 17.255 16.647 1.00 0.00 H new ATOM 669 N ALA A 42 -7.036 17.035 15.088 1.00 0.00 N ATOM 670 CA ALA A 42 -7.381 17.210 13.649 1.00 0.00 C ATOM 671 C ALA A 42 -8.885 17.020 13.450 1.00 0.00 C ATOM 672 O ALA A 42 -9.495 17.643 12.604 1.00 0.00 O ATOM 673 CB ALA A 42 -6.603 16.115 12.921 1.00 0.00 C ATOM 0 H ALA A 42 -6.342 16.314 15.285 1.00 0.00 H new ATOM 0 HA ALA A 42 -7.129 18.203 13.277 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.804 16.176 11.851 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.536 16.248 13.098 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.914 15.139 13.294 1.00 0.00 H new ATOM 679 N THR A 43 -9.486 16.162 14.227 1.00 0.00 N ATOM 680 CA THR A 43 -10.951 15.927 14.087 1.00 0.00 C ATOM 681 C THR A 43 -11.731 17.169 14.528 1.00 0.00 C ATOM 682 O THR A 43 -12.528 17.707 13.788 1.00 0.00 O ATOM 683 CB THR A 43 -11.253 14.748 15.013 1.00 0.00 C ATOM 684 OG1 THR A 43 -10.527 13.608 14.575 1.00 0.00 O ATOM 685 CG2 THR A 43 -12.752 14.445 14.984 1.00 0.00 C ATOM 0 H THR A 43 -9.026 15.613 14.953 1.00 0.00 H new ATOM 0 HA THR A 43 -11.239 15.721 13.056 1.00 0.00 H new ATOM 0 HB THR A 43 -10.957 14.999 16.032 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.699 13.529 15.093 1.00 0.00 H new ATOM 0 HG21 THR A 43 -12.966 13.605 15.644 1.00 0.00 H new ATOM 0 HG22 THR A 43 -13.307 15.321 15.320 1.00 0.00 H new ATOM 0 HG23 THR A 43 -13.053 14.193 13.967 1.00 0.00 H new ATOM 693 N CYS A 44 -11.508 17.629 15.730 1.00 0.00 N ATOM 694 CA CYS A 44 -12.239 18.835 16.214 1.00 0.00 C ATOM 695 C CYS A 44 -11.897 20.049 15.345 1.00 0.00 C ATOM 696 O CYS A 44 -12.680 20.969 15.213 1.00 0.00 O ATOM 697 CB CYS A 44 -11.748 19.047 17.646 1.00 0.00 C ATOM 698 SG CYS A 44 -12.123 17.579 18.636 1.00 0.00 S ATOM 0 H CYS A 44 -10.852 17.222 16.397 1.00 0.00 H new ATOM 0 HA CYS A 44 -13.320 18.707 16.167 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -10.675 19.237 17.649 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -12.228 19.924 18.080 1.00 0.00 H new ATOM 0 HG CYS A 44 -11.291 16.627 18.334 1.00 0.00 H new ATOM 703 N LYS A 45 -10.734 20.060 14.753 1.00 0.00 N ATOM 704 CA LYS A 45 -10.346 21.217 13.895 1.00 0.00 C ATOM 705 C LYS A 45 -11.273 21.315 12.682 1.00 0.00 C ATOM 706 O LYS A 45 -11.812 22.363 12.385 1.00 0.00 O ATOM 707 CB LYS A 45 -8.913 20.919 13.450 1.00 0.00 C ATOM 708 CG LYS A 45 -8.452 21.995 12.466 1.00 0.00 C ATOM 709 CD LYS A 45 -7.448 21.394 11.482 1.00 0.00 C ATOM 710 CE LYS A 45 -6.875 22.502 10.598 1.00 0.00 C ATOM 711 NZ LYS A 45 -5.904 21.814 9.702 1.00 0.00 N ATOM 0 H LYS A 45 -10.036 19.320 14.826 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.420 22.165 14.427 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.250 20.893 14.315 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.863 19.936 12.981 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.308 22.399 11.926 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.995 22.824 13.006 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.645 20.895 12.025 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.934 20.638 10.866 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.660 22.996 10.025 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.385 23.271 11.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.468 22.510 9.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.165 21.359 10.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.400 21.093 9.141 1.00 0.00 H new ATOM 725 N MET A 46 -11.464 20.234 11.976 1.00 0.00 N ATOM 726 CA MET A 46 -12.356 20.276 10.782 1.00 0.00 C ATOM 727 C MET A 46 -13.765 20.708 11.195 1.00 0.00 C ATOM 728 O MET A 46 -14.511 21.253 10.407 1.00 0.00 O ATOM 729 CB MET A 46 -12.361 18.849 10.230 1.00 0.00 C ATOM 730 CG MET A 46 -12.958 17.892 11.264 1.00 0.00 C ATOM 731 SD MET A 46 -14.197 16.841 10.467 1.00 0.00 S ATOM 732 CE MET A 46 -13.063 15.561 9.877 1.00 0.00 C ATOM 0 H MET A 46 -11.043 19.326 12.173 1.00 0.00 H new ATOM 0 HA MET A 46 -12.013 20.991 10.034 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.940 18.809 9.308 1.00 0.00 H new ATOM 0 HB3 MET A 46 -11.345 18.542 9.982 1.00 0.00 H new ATOM 0 HG2 MET A 46 -12.172 17.277 11.703 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.413 18.456 12.078 1.00 0.00 H new ATOM 0 HE1 MET A 46 -13.625 14.794 9.345 1.00 0.00 H new ATOM 0 HE2 MET A 46 -12.330 16.006 9.204 1.00 0.00 H new ATOM 0 HE3 MET A 46 -12.549 15.110 10.726 1.00 0.00 H new ATOM 742 N ILE A 47 -14.132 20.474 12.424 1.00 0.00 N ATOM 743 CA ILE A 47 -15.491 20.881 12.883 1.00 0.00 C ATOM 744 C ILE A 47 -15.671 22.385 12.679 1.00 0.00 C ATOM 745 O ILE A 47 -16.707 22.844 12.241 1.00 0.00 O ATOM 746 CB ILE A 47 -15.537 20.530 14.372 1.00 0.00 C ATOM 747 CG1 ILE A 47 -15.184 19.053 14.564 1.00 0.00 C ATOM 748 CG2 ILE A 47 -16.944 20.793 14.913 1.00 0.00 C ATOM 749 CD1 ILE A 47 -15.970 18.202 13.563 1.00 0.00 C ATOM 0 H ILE A 47 -13.552 20.020 13.129 1.00 0.00 H new ATOM 0 HA ILE A 47 -16.285 20.380 12.330 1.00 0.00 H new ATOM 0 HB ILE A 47 -14.817 21.146 14.911 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -14.114 18.903 14.422 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -15.417 18.742 15.582 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -16.979 20.543 15.973 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -17.194 21.845 14.779 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.663 20.178 14.372 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -15.717 17.151 13.702 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -17.039 18.343 13.726 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -15.715 18.506 12.548 1.00 0.00 H new ATOM 761 N LEU A 48 -14.662 23.155 12.982 1.00 0.00 N ATOM 762 CA LEU A 48 -14.768 24.629 12.794 1.00 0.00 C ATOM 763 C LEU A 48 -14.863 24.948 11.302 1.00 0.00 C ATOM 764 O LEU A 48 -15.592 25.828 10.888 1.00 0.00 O ATOM 765 CB LEU A 48 -13.478 25.199 13.382 1.00 0.00 C ATOM 766 CG LEU A 48 -13.576 25.222 14.908 1.00 0.00 C ATOM 767 CD1 LEU A 48 -14.752 26.104 15.330 1.00 0.00 C ATOM 768 CD2 LEU A 48 -13.791 23.799 15.427 1.00 0.00 C ATOM 0 H LEU A 48 -13.770 22.827 13.351 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.651 25.051 13.275 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.626 24.594 13.071 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.308 26.207 13.003 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.653 25.624 15.326 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -14.822 26.121 16.418 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -14.597 27.118 14.961 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -15.676 25.703 14.913 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.861 23.815 16.515 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -14.714 23.395 15.010 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.952 23.171 15.127 1.00 0.00 H new