USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 293 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 66 GLN : amide:sc= 0.0148 K(o=1.5,f=-24!) USER MOD Set 1.2: A 70 LYS NZ :NH3+ 159:sc= 1.49! (180deg=0.0473!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 LYS NZ :NH3+ 175:sc= 0.944 (180deg=0.76) USER MOD ----------------------------------------------------------------- ATOM 174 N VAL A 14 0.873 -21.436 -5.866 1.00 2.76 N ATOM 175 CA VAL A 14 -0.281 -20.591 -5.428 1.00 2.50 C ATOM 176 C VAL A 14 0.057 -19.929 -4.088 1.00 2.25 C ATOM 177 O VAL A 14 -0.223 -18.768 -3.880 1.00 2.11 O ATOM 178 CB VAL A 14 -1.469 -21.553 -5.287 1.00 2.53 C ATOM 179 CG1 VAL A 14 -2.591 -20.884 -4.485 1.00 2.34 C ATOM 180 CG2 VAL A 14 -1.997 -21.916 -6.678 1.00 2.82 C ATOM 0 HA VAL A 14 -0.510 -19.794 -6.135 1.00 2.50 H new ATOM 0 HB VAL A 14 -1.139 -22.453 -4.768 1.00 2.53 H new ATOM 0 HG11 VAL A 14 -3.430 -21.573 -4.389 1.00 2.34 H new ATOM 0 HG12 VAL A 14 -2.223 -20.621 -3.493 1.00 2.34 H new ATOM 0 HG13 VAL A 14 -2.919 -19.982 -5.001 1.00 2.34 H new ATOM 0 HG21 VAL A 14 -2.841 -22.599 -6.580 1.00 2.82 H new ATOM 0 HG22 VAL A 14 -2.321 -21.011 -7.192 1.00 2.82 H new ATOM 0 HG23 VAL A 14 -1.206 -22.397 -7.253 1.00 2.82 H new ATOM 190 N VAL A 15 0.686 -20.648 -3.190 1.00 2.25 N ATOM 191 CA VAL A 15 1.064 -20.037 -1.875 1.00 2.09 C ATOM 192 C VAL A 15 2.187 -19.024 -2.098 1.00 2.18 C ATOM 193 O VAL A 15 2.177 -17.940 -1.547 1.00 2.07 O ATOM 194 CB VAL A 15 1.521 -21.203 -0.982 1.00 2.18 C ATOM 195 CG1 VAL A 15 2.340 -20.676 0.204 1.00 2.22 C ATOM 196 CG2 VAL A 15 0.291 -21.940 -0.443 1.00 2.07 C ATOM 0 H VAL A 15 0.953 -21.625 -3.308 1.00 2.25 H new ATOM 0 HA VAL A 15 0.238 -19.503 -1.405 1.00 2.09 H new ATOM 0 HB VAL A 15 2.138 -21.879 -1.575 1.00 2.18 H new ATOM 0 HG11 VAL A 15 2.657 -21.512 0.828 1.00 2.22 H new ATOM 0 HG12 VAL A 15 3.218 -20.147 -0.167 1.00 2.22 H new ATOM 0 HG13 VAL A 15 1.728 -19.994 0.795 1.00 2.22 H new ATOM 0 HG21 VAL A 15 0.611 -22.767 0.190 1.00 2.07 H new ATOM 0 HG22 VAL A 15 -0.319 -21.251 0.141 1.00 2.07 H new ATOM 0 HG23 VAL A 15 -0.295 -22.327 -1.276 1.00 2.07 H new ATOM 206 N THR A 16 3.141 -19.360 -2.920 1.00 2.44 N ATOM 207 CA THR A 16 4.260 -18.408 -3.203 1.00 2.60 C ATOM 208 C THR A 16 3.693 -17.093 -3.738 1.00 2.46 C ATOM 209 O THR A 16 4.033 -16.026 -3.262 1.00 2.42 O ATOM 210 CB THR A 16 5.140 -19.094 -4.257 1.00 2.94 C ATOM 211 OG1 THR A 16 5.754 -20.238 -3.685 1.00 3.10 O ATOM 212 CG2 THR A 16 6.230 -18.133 -4.734 1.00 3.15 C ATOM 0 H THR A 16 3.198 -20.253 -3.410 1.00 2.44 H new ATOM 0 HA THR A 16 4.836 -18.173 -2.308 1.00 2.60 H new ATOM 0 HB THR A 16 4.518 -19.386 -5.103 1.00 2.94 H new ATOM 0 HG1 THR A 16 6.315 -20.679 -4.357 1.00 3.10 H new ATOM 0 HG21 THR A 16 6.850 -18.628 -5.482 1.00 3.15 H new ATOM 0 HG22 THR A 16 5.769 -17.248 -5.173 1.00 3.15 H new ATOM 0 HG23 THR A 16 6.850 -17.837 -3.888 1.00 3.15 H new ATOM 220 N VAL A 17 2.831 -17.163 -4.717 1.00 2.44 N ATOM 221 CA VAL A 17 2.245 -15.911 -5.281 1.00 2.35 C ATOM 222 C VAL A 17 1.343 -15.203 -4.258 1.00 2.05 C ATOM 223 O VAL A 17 1.436 -14.003 -4.107 1.00 2.00 O ATOM 224 CB VAL A 17 1.465 -16.308 -6.541 1.00 2.49 C ATOM 225 CG1 VAL A 17 2.423 -16.907 -7.573 1.00 2.82 C ATOM 226 CG2 VAL A 17 0.374 -17.330 -6.220 1.00 2.42 C ATOM 0 H VAL A 17 2.508 -18.029 -5.149 1.00 2.44 H new ATOM 0 HA VAL A 17 3.032 -15.199 -5.530 1.00 2.35 H new ATOM 0 HB VAL A 17 0.993 -15.410 -6.941 1.00 2.49 H new ATOM 0 HG11 VAL A 17 1.866 -17.188 -8.467 1.00 2.82 H new ATOM 0 HG12 VAL A 17 3.182 -16.170 -7.835 1.00 2.82 H new ATOM 0 HG13 VAL A 17 2.904 -17.790 -7.153 1.00 2.82 H new ATOM 0 HG21 VAL A 17 -0.160 -17.591 -7.134 1.00 2.42 H new ATOM 0 HG22 VAL A 17 0.828 -18.226 -5.797 1.00 2.42 H new ATOM 0 HG23 VAL A 17 -0.324 -16.903 -5.500 1.00 2.42 H new ATOM 236 N ILE A 18 0.486 -15.900 -3.534 1.00 1.92 N ATOM 237 CA ILE A 18 -0.361 -15.172 -2.535 1.00 1.72 C ATOM 238 C ILE A 18 0.525 -14.603 -1.426 1.00 1.70 C ATOM 239 O ILE A 18 0.231 -13.568 -0.868 1.00 1.64 O ATOM 240 CB ILE A 18 -1.388 -16.171 -1.979 1.00 1.68 C ATOM 241 CG1 ILE A 18 -0.696 -17.357 -1.302 1.00 1.71 C ATOM 242 CG2 ILE A 18 -2.281 -16.681 -3.109 1.00 1.84 C ATOM 243 CD1 ILE A 18 -1.552 -17.843 -0.129 1.00 1.69 C ATOM 0 H ILE A 18 0.342 -16.908 -3.591 1.00 1.92 H new ATOM 0 HA ILE A 18 -0.884 -14.334 -2.996 1.00 1.72 H new ATOM 0 HB ILE A 18 -1.993 -15.653 -1.235 1.00 1.68 H new ATOM 0 HG12 ILE A 18 -0.550 -18.165 -2.019 1.00 1.71 H new ATOM 0 HG13 ILE A 18 0.292 -17.062 -0.948 1.00 1.71 H new ATOM 0 HG21 ILE A 18 -3.007 -17.389 -2.708 1.00 1.84 H new ATOM 0 HG22 ILE A 18 -2.806 -15.842 -3.565 1.00 1.84 H new ATOM 0 HG23 ILE A 18 -1.668 -17.177 -3.862 1.00 1.84 H new ATOM 0 HD11 ILE A 18 -1.061 -18.688 0.354 1.00 1.69 H new ATOM 0 HD12 ILE A 18 -1.675 -17.034 0.591 1.00 1.69 H new ATOM 0 HD13 ILE A 18 -2.530 -18.154 -0.496 1.00 1.69 H new ATOM 255 N VAL A 19 1.623 -15.245 -1.128 1.00 1.84 N ATOM 256 CA VAL A 19 2.537 -14.701 -0.079 1.00 1.95 C ATOM 257 C VAL A 19 3.216 -13.438 -0.621 1.00 2.04 C ATOM 258 O VAL A 19 3.171 -12.393 0.002 1.00 2.04 O ATOM 259 CB VAL A 19 3.556 -15.812 0.217 1.00 2.16 C ATOM 260 CG1 VAL A 19 4.803 -15.214 0.876 1.00 2.42 C ATOM 261 CG2 VAL A 19 2.930 -16.829 1.173 1.00 2.10 C ATOM 0 H VAL A 19 1.926 -16.117 -1.562 1.00 1.84 H new ATOM 0 HA VAL A 19 2.013 -14.422 0.835 1.00 1.95 H new ATOM 0 HB VAL A 19 3.836 -16.298 -0.717 1.00 2.16 H new ATOM 0 HG11 VAL A 19 5.521 -16.007 1.083 1.00 2.42 H new ATOM 0 HG12 VAL A 19 5.254 -14.483 0.205 1.00 2.42 H new ATOM 0 HG13 VAL A 19 4.523 -14.726 1.809 1.00 2.42 H new ATOM 0 HG21 VAL A 19 3.650 -17.619 1.386 1.00 2.10 H new ATOM 0 HG22 VAL A 19 2.652 -16.332 2.102 1.00 2.10 H new ATOM 0 HG23 VAL A 19 2.042 -17.262 0.713 1.00 2.10 H new ATOM 271 N ILE A 20 3.819 -13.506 -1.791 1.00 2.17 N ATOM 272 CA ILE A 20 4.456 -12.281 -2.353 1.00 2.28 C ATOM 273 C ILE A 20 3.373 -11.235 -2.635 1.00 2.08 C ATOM 274 O ILE A 20 3.574 -10.056 -2.422 1.00 2.10 O ATOM 275 CB ILE A 20 5.194 -12.707 -3.635 1.00 2.50 C ATOM 276 CG1 ILE A 20 4.220 -13.276 -4.673 1.00 2.42 C ATOM 277 CG2 ILE A 20 6.247 -13.767 -3.298 1.00 2.72 C ATOM 278 CD1 ILE A 20 4.898 -13.297 -6.047 1.00 2.76 C ATOM 0 H ILE A 20 3.893 -14.345 -2.367 1.00 2.17 H new ATOM 0 HA ILE A 20 5.166 -11.830 -1.659 1.00 2.28 H new ATOM 0 HB ILE A 20 5.674 -11.824 -4.057 1.00 2.50 H new ATOM 0 HG12 ILE A 20 3.916 -14.284 -4.389 1.00 2.42 H new ATOM 0 HG13 ILE A 20 3.315 -12.669 -4.711 1.00 2.42 H new ATOM 0 HG21 ILE A 20 6.767 -14.066 -4.208 1.00 2.72 H new ATOM 0 HG22 ILE A 20 6.965 -13.354 -2.589 1.00 2.72 H new ATOM 0 HG23 ILE A 20 5.760 -14.636 -2.857 1.00 2.72 H new ATOM 0 HD11 ILE A 20 4.208 -13.701 -6.787 1.00 2.76 H new ATOM 0 HD12 ILE A 20 5.180 -12.283 -6.329 1.00 2.76 H new ATOM 0 HD13 ILE A 20 5.790 -13.922 -6.003 1.00 2.76 H new ATOM 290 N LEU A 21 2.212 -11.662 -3.068 1.00 1.93 N ATOM 291 CA LEU A 21 1.101 -10.690 -3.314 1.00 1.80 C ATOM 292 C LEU A 21 0.668 -10.083 -1.973 1.00 1.72 C ATOM 293 O LEU A 21 0.551 -8.879 -1.842 1.00 1.74 O ATOM 294 CB LEU A 21 -0.037 -11.506 -3.943 1.00 1.78 C ATOM 295 CG LEU A 21 0.151 -11.562 -5.462 1.00 1.96 C ATOM 296 CD1 LEU A 21 -0.726 -12.671 -6.046 1.00 2.07 C ATOM 297 CD2 LEU A 21 -0.254 -10.219 -6.076 1.00 2.06 C ATOM 0 H LEU A 21 1.986 -12.638 -3.261 1.00 1.93 H new ATOM 0 HA LEU A 21 1.394 -9.870 -3.970 1.00 1.80 H new ATOM 0 HB2 LEU A 21 -0.046 -12.515 -3.530 1.00 1.78 H new ATOM 0 HB3 LEU A 21 -0.999 -11.054 -3.702 1.00 1.78 H new ATOM 0 HG LEU A 21 1.197 -11.767 -5.690 1.00 1.96 H new ATOM 0 HD11 LEU A 21 -0.592 -12.710 -7.127 1.00 2.07 H new ATOM 0 HD12 LEU A 21 -0.440 -13.628 -5.610 1.00 2.07 H new ATOM 0 HD13 LEU A 21 -1.772 -12.466 -5.818 1.00 2.07 H new ATOM 0 HD21 LEU A 21 -0.120 -10.258 -7.157 1.00 2.06 H new ATOM 0 HD22 LEU A 21 -1.300 -10.015 -5.847 1.00 2.06 H new ATOM 0 HD23 LEU A 21 0.370 -9.427 -5.662 1.00 2.06 H new ATOM 309 N ILE A 22 0.468 -10.906 -0.964 1.00 1.70 N ATOM 310 CA ILE A 22 0.085 -10.365 0.381 1.00 1.76 C ATOM 311 C ILE A 22 1.202 -9.443 0.876 1.00 1.91 C ATOM 312 O ILE A 22 0.953 -8.380 1.409 1.00 1.99 O ATOM 313 CB ILE A 22 -0.072 -11.593 1.295 1.00 1.80 C ATOM 314 CG1 ILE A 22 -1.450 -12.233 1.070 1.00 1.76 C ATOM 315 CG2 ILE A 22 0.062 -11.183 2.769 1.00 2.04 C ATOM 316 CD1 ILE A 22 -2.562 -11.267 1.497 1.00 1.95 C ATOM 0 H ILE A 22 0.553 -11.921 -1.015 1.00 1.70 H new ATOM 0 HA ILE A 22 -0.837 -9.784 0.360 1.00 1.76 H new ATOM 0 HB ILE A 22 0.712 -12.311 1.052 1.00 1.80 H new ATOM 0 HG12 ILE A 22 -1.570 -12.494 0.019 1.00 1.76 H new ATOM 0 HG13 ILE A 22 -1.525 -13.160 1.639 1.00 1.76 H new ATOM 0 HG21 ILE A 22 -0.051 -12.062 3.403 1.00 2.04 H new ATOM 0 HG22 ILE A 22 1.044 -10.740 2.936 1.00 2.04 H new ATOM 0 HG23 ILE A 22 -0.711 -10.455 3.016 1.00 2.04 H new ATOM 0 HD11 ILE A 22 -3.533 -11.734 1.332 1.00 1.95 H new ATOM 0 HD12 ILE A 22 -2.450 -11.027 2.554 1.00 1.95 H new ATOM 0 HD13 ILE A 22 -2.495 -10.352 0.909 1.00 1.95 H new ATOM 328 N ALA A 23 2.431 -9.840 0.674 1.00 2.02 N ATOM 329 CA ALA A 23 3.581 -8.986 1.097 1.00 2.24 C ATOM 330 C ALA A 23 3.574 -7.682 0.288 1.00 2.22 C ATOM 331 O ALA A 23 3.707 -6.608 0.837 1.00 2.32 O ATOM 332 CB ALA A 23 4.835 -9.812 0.795 1.00 2.42 C ATOM 0 H ALA A 23 2.689 -10.723 0.232 1.00 2.02 H new ATOM 0 HA ALA A 23 3.535 -8.713 2.151 1.00 2.24 H new ATOM 0 HB1 ALA A 23 5.721 -9.246 1.081 1.00 2.42 H new ATOM 0 HB2 ALA A 23 4.802 -10.744 1.360 1.00 2.42 H new ATOM 0 HB3 ALA A 23 4.876 -10.035 -0.271 1.00 2.42 H new ATOM 338 N ILE A 24 3.393 -7.768 -1.010 1.00 2.12 N ATOM 339 CA ILE A 24 3.342 -6.524 -1.845 1.00 2.12 C ATOM 340 C ILE A 24 2.165 -5.661 -1.375 1.00 2.01 C ATOM 341 O ILE A 24 2.298 -4.466 -1.189 1.00 2.07 O ATOM 342 CB ILE A 24 3.131 -7.005 -3.290 1.00 2.09 C ATOM 343 CG1 ILE A 24 4.444 -7.572 -3.838 1.00 2.34 C ATOM 344 CG2 ILE A 24 2.691 -5.831 -4.174 1.00 2.08 C ATOM 345 CD1 ILE A 24 4.156 -8.420 -5.079 1.00 2.39 C ATOM 0 H ILE A 24 3.279 -8.641 -1.525 1.00 2.12 H new ATOM 0 HA ILE A 24 4.247 -5.922 -1.766 1.00 2.12 H new ATOM 0 HB ILE A 24 2.360 -7.776 -3.296 1.00 2.09 H new ATOM 0 HG12 ILE A 24 5.126 -6.760 -4.090 1.00 2.34 H new ATOM 0 HG13 ILE A 24 4.937 -8.177 -3.077 1.00 2.34 H new ATOM 0 HG21 ILE A 24 2.544 -6.180 -5.196 1.00 2.08 H new ATOM 0 HG22 ILE A 24 1.757 -5.419 -3.793 1.00 2.08 H new ATOM 0 HG23 ILE A 24 3.460 -5.058 -4.162 1.00 2.08 H new ATOM 0 HD11 ILE A 24 5.091 -8.823 -5.469 1.00 2.39 H new ATOM 0 HD12 ILE A 24 3.490 -9.240 -4.812 1.00 2.39 H new ATOM 0 HD13 ILE A 24 3.682 -7.801 -5.841 1.00 2.39 H new ATOM 357 N ALA A 25 1.020 -6.266 -1.159 1.00 1.91 N ATOM 358 CA ALA A 25 -0.160 -5.488 -0.675 1.00 1.91 C ATOM 359 C ALA A 25 0.134 -4.917 0.714 1.00 2.06 C ATOM 360 O ALA A 25 -0.114 -3.756 0.981 1.00 2.14 O ATOM 361 CB ALA A 25 -1.316 -6.491 -0.628 1.00 1.87 C ATOM 0 H ALA A 25 0.854 -7.263 -1.297 1.00 1.91 H new ATOM 0 HA ALA A 25 -0.399 -4.643 -1.321 1.00 1.91 H new ATOM 0 HB1 ALA A 25 -2.219 -5.989 -0.280 1.00 1.87 H new ATOM 0 HB2 ALA A 25 -1.487 -6.896 -1.625 1.00 1.87 H new ATOM 0 HB3 ALA A 25 -1.066 -7.303 0.055 1.00 1.87 H new ATOM 367 N ALA A 26 0.690 -5.717 1.585 1.00 2.16 N ATOM 368 CA ALA A 26 1.036 -5.215 2.950 1.00 2.39 C ATOM 369 C ALA A 26 2.069 -4.095 2.814 1.00 2.48 C ATOM 370 O ALA A 26 1.975 -3.072 3.461 1.00 2.62 O ATOM 371 CB ALA A 26 1.619 -6.421 3.693 1.00 2.51 C ATOM 0 H ALA A 26 0.920 -6.696 1.412 1.00 2.16 H new ATOM 0 HA ALA A 26 0.179 -4.809 3.487 1.00 2.39 H new ATOM 0 HB1 ALA A 26 1.896 -6.126 4.705 1.00 2.51 H new ATOM 0 HB2 ALA A 26 0.874 -7.216 3.738 1.00 2.51 H new ATOM 0 HB3 ALA A 26 2.502 -6.781 3.166 1.00 2.51 H new ATOM 377 N LEU A 27 3.031 -4.267 1.941 1.00 2.44 N ATOM 378 CA LEU A 27 4.049 -3.210 1.712 1.00 2.57 C ATOM 379 C LEU A 27 3.339 -1.957 1.191 1.00 2.46 C ATOM 380 O LEU A 27 3.482 -0.877 1.734 1.00 2.59 O ATOM 381 CB LEU A 27 4.965 -3.818 0.644 1.00 2.57 C ATOM 382 CG LEU A 27 6.102 -2.866 0.279 1.00 2.75 C ATOM 383 CD1 LEU A 27 5.584 -1.742 -0.618 1.00 2.66 C ATOM 384 CD2 LEU A 27 6.722 -2.268 1.545 1.00 3.05 C ATOM 0 H LEU A 27 3.151 -5.106 1.374 1.00 2.44 H new ATOM 0 HA LEU A 27 4.605 -2.917 2.603 1.00 2.57 H new ATOM 0 HB2 LEU A 27 5.378 -4.758 1.009 1.00 2.57 H new ATOM 0 HB3 LEU A 27 4.383 -4.051 -0.248 1.00 2.57 H new ATOM 0 HG LEU A 27 6.864 -3.430 -0.259 1.00 2.75 H new ATOM 0 HD11 LEU A 27 6.405 -1.071 -0.871 1.00 2.66 H new ATOM 0 HD12 LEU A 27 5.169 -2.168 -1.532 1.00 2.66 H new ATOM 0 HD13 LEU A 27 4.808 -1.185 -0.092 1.00 2.66 H new ATOM 0 HD21 LEU A 27 7.531 -1.592 1.269 1.00 3.05 H new ATOM 0 HD22 LEU A 27 5.961 -1.717 2.098 1.00 3.05 H new ATOM 0 HD23 LEU A 27 7.116 -3.069 2.170 1.00 3.05 H new ATOM 396 N GLY A 28 2.551 -2.109 0.150 1.00 2.26 N ATOM 397 CA GLY A 28 1.795 -0.948 -0.409 1.00 2.18 C ATOM 398 C GLY A 28 0.960 -0.309 0.704 1.00 2.28 C ATOM 399 O GLY A 28 0.927 0.898 0.845 1.00 2.34 O ATOM 0 H GLY A 28 2.401 -2.993 -0.336 1.00 2.26 H new ATOM 0 HA2 GLY A 28 2.486 -0.216 -0.828 1.00 2.18 H new ATOM 0 HA3 GLY A 28 1.148 -1.277 -1.222 1.00 2.18 H new ATOM 403 N ALA A 29 0.300 -1.111 1.510 1.00 2.34 N ATOM 404 CA ALA A 29 -0.514 -0.543 2.630 1.00 2.52 C ATOM 405 C ALA A 29 0.408 0.125 3.655 1.00 2.71 C ATOM 406 O ALA A 29 0.123 1.197 4.153 1.00 2.82 O ATOM 407 CB ALA A 29 -1.252 -1.736 3.246 1.00 2.60 C ATOM 0 H ALA A 29 0.291 -2.129 1.440 1.00 2.34 H new ATOM 0 HA ALA A 29 -1.215 0.219 2.289 1.00 2.52 H new ATOM 0 HB1 ALA A 29 -1.870 -1.393 4.076 1.00 2.60 H new ATOM 0 HB2 ALA A 29 -1.885 -2.202 2.491 1.00 2.60 H new ATOM 0 HB3 ALA A 29 -0.527 -2.464 3.611 1.00 2.60 H new ATOM 413 N LEU A 30 1.523 -0.492 3.946 1.00 2.79 N ATOM 414 CA LEU A 30 2.494 0.108 4.911 1.00 3.02 C ATOM 415 C LEU A 30 2.998 1.442 4.347 1.00 2.99 C ATOM 416 O LEU A 30 3.132 2.416 5.061 1.00 3.16 O ATOM 417 CB LEU A 30 3.639 -0.909 5.024 1.00 3.11 C ATOM 418 CG LEU A 30 3.316 -1.932 6.118 1.00 3.29 C ATOM 419 CD1 LEU A 30 4.172 -3.185 5.917 1.00 3.34 C ATOM 420 CD2 LEU A 30 3.623 -1.326 7.489 1.00 3.60 C ATOM 0 H LEU A 30 1.805 -1.391 3.555 1.00 2.79 H new ATOM 0 HA LEU A 30 2.053 0.309 5.887 1.00 3.02 H new ATOM 0 HB2 LEU A 30 3.783 -1.416 4.070 1.00 3.11 H new ATOM 0 HB3 LEU A 30 4.572 -0.396 5.257 1.00 3.11 H new ATOM 0 HG LEU A 30 2.261 -2.199 6.063 1.00 3.29 H new ATOM 0 HD11 LEU A 30 3.941 -3.912 6.696 1.00 3.34 H new ATOM 0 HD12 LEU A 30 3.958 -3.619 4.940 1.00 3.34 H new ATOM 0 HD13 LEU A 30 5.227 -2.917 5.972 1.00 3.34 H new ATOM 0 HD21 LEU A 30 3.393 -2.053 8.268 1.00 3.60 H new ATOM 0 HD22 LEU A 30 4.679 -1.060 7.541 1.00 3.60 H new ATOM 0 HD23 LEU A 30 3.016 -0.433 7.636 1.00 3.60 H new ATOM 432 N ILE A 31 3.246 1.493 3.059 1.00 2.81 N ATOM 433 CA ILE A 31 3.713 2.767 2.424 1.00 2.78 C ATOM 434 C ILE A 31 2.551 3.774 2.391 1.00 2.72 C ATOM 435 O ILE A 31 2.693 4.912 2.805 1.00 2.83 O ATOM 436 CB ILE A 31 4.146 2.371 1.002 1.00 2.62 C ATOM 437 CG1 ILE A 31 5.420 1.515 1.063 1.00 2.77 C ATOM 438 CG2 ILE A 31 4.419 3.627 0.168 1.00 2.61 C ATOM 439 CD1 ILE A 31 6.579 2.328 1.652 1.00 3.05 C ATOM 0 H ILE A 31 3.145 0.705 2.419 1.00 2.81 H new ATOM 0 HA ILE A 31 4.531 3.239 2.968 1.00 2.78 H new ATOM 0 HB ILE A 31 3.344 1.797 0.538 1.00 2.62 H new ATOM 0 HG12 ILE A 31 5.242 0.629 1.672 1.00 2.77 H new ATOM 0 HG13 ILE A 31 5.681 1.168 0.063 1.00 2.77 H new ATOM 0 HG21 ILE A 31 4.725 3.337 -0.837 1.00 2.61 H new ATOM 0 HG22 ILE A 31 3.513 4.230 0.112 1.00 2.61 H new ATOM 0 HG23 ILE A 31 5.214 4.209 0.635 1.00 2.61 H new ATOM 0 HD11 ILE A 31 7.475 1.709 1.689 1.00 3.05 H new ATOM 0 HD12 ILE A 31 6.766 3.201 1.026 1.00 3.05 H new ATOM 0 HD13 ILE A 31 6.320 2.653 2.660 1.00 3.05 H new ATOM 451 N LEU A 32 1.398 3.352 1.921 1.00 2.58 N ATOM 452 CA LEU A 32 0.215 4.269 1.881 1.00 2.57 C ATOM 453 C LEU A 32 -0.088 4.782 3.297 1.00 2.81 C ATOM 454 O LEU A 32 -0.294 5.963 3.506 1.00 2.89 O ATOM 455 CB LEU A 32 -0.942 3.405 1.354 1.00 2.50 C ATOM 456 CG LEU A 32 -1.909 4.268 0.533 1.00 2.21 C ATOM 457 CD1 LEU A 32 -2.115 3.632 -0.844 1.00 2.08 C ATOM 458 CD2 LEU A 32 -3.256 4.351 1.254 1.00 2.97 C ATOM 0 H LEU A 32 1.227 2.412 1.564 1.00 2.58 H new ATOM 0 HA LEU A 32 0.381 5.143 1.251 1.00 2.57 H new ATOM 0 HB2 LEU A 32 -0.551 2.596 0.738 1.00 2.50 H new ATOM 0 HB3 LEU A 32 -1.471 2.944 2.188 1.00 2.50 H new ATOM 0 HG LEU A 32 -1.492 5.269 0.417 1.00 2.21 H new ATOM 0 HD11 LEU A 32 -2.802 4.244 -1.428 1.00 2.08 H new ATOM 0 HD12 LEU A 32 -1.158 3.566 -1.361 1.00 2.08 H new ATOM 0 HD13 LEU A 32 -2.532 2.632 -0.724 1.00 2.08 H new ATOM 0 HD21 LEU A 32 -3.943 4.964 0.671 1.00 2.97 H new ATOM 0 HD22 LEU A 32 -3.670 3.349 1.368 1.00 2.97 H new ATOM 0 HD23 LEU A 32 -3.115 4.799 2.238 1.00 2.97 H new ATOM 470 N GLY A 33 -0.097 3.898 4.271 1.00 2.94 N ATOM 471 CA GLY A 33 -0.366 4.316 5.682 1.00 3.22 C ATOM 472 C GLY A 33 0.738 5.268 6.155 1.00 3.35 C ATOM 473 O GLY A 33 0.460 6.319 6.701 1.00 3.50 O ATOM 0 H GLY A 33 0.072 2.900 4.145 1.00 2.94 H new ATOM 0 HA2 GLY A 33 -1.337 4.807 5.748 1.00 3.22 H new ATOM 0 HA3 GLY A 33 -0.407 3.440 6.330 1.00 3.22 H new ATOM 988 N GLN A 66 5.846 26.633 -12.933 1.00 0.79 N ATOM 989 CA GLN A 66 6.869 27.501 -12.282 1.00 1.12 C ATOM 990 C GLN A 66 7.206 26.917 -10.915 1.00 1.11 C ATOM 991 O GLN A 66 8.347 26.565 -10.656 1.00 1.27 O ATOM 992 CB GLN A 66 6.226 28.886 -12.155 1.00 1.43 C ATOM 993 CG GLN A 66 6.459 29.675 -13.451 1.00 1.63 C ATOM 994 CD GLN A 66 7.903 30.190 -13.502 1.00 2.11 C ATOM 995 OE1 GLN A 66 8.811 29.554 -13.000 1.00 2.11 O ATOM 996 NE2 GLN A 66 8.159 31.319 -14.098 1.00 2.70 N ATOM 0 HA GLN A 66 7.796 27.565 -12.851 1.00 1.12 H new ATOM 0 HB2 GLN A 66 5.158 28.787 -11.963 1.00 1.43 H new ATOM 0 HB3 GLN A 66 6.654 29.422 -11.308 1.00 1.43 H new ATOM 0 HG2 GLN A 66 6.261 29.039 -14.314 1.00 1.63 H new ATOM 0 HG3 GLN A 66 5.764 30.513 -13.506 1.00 1.63 H new ATOM 0 HE21 GLN A 66 7.402 31.856 -14.520 1.00 2.70 H new ATOM 0 HE22 GLN A 66 9.117 31.666 -14.143 1.00 2.70 H new ATOM 1005 N TYR A 67 6.221 26.774 -10.060 1.00 1.07 N ATOM 1006 CA TYR A 67 6.472 26.165 -8.713 1.00 1.11 C ATOM 1007 C TYR A 67 6.940 24.720 -8.915 1.00 0.80 C ATOM 1008 O TYR A 67 7.860 24.258 -8.268 1.00 0.86 O ATOM 1009 CB TYR A 67 5.125 26.228 -7.956 1.00 1.37 C ATOM 1010 CG TYR A 67 4.868 24.917 -7.237 1.00 1.39 C ATOM 1011 CD1 TYR A 67 5.493 24.651 -6.010 1.00 1.55 C ATOM 1012 CD2 TYR A 67 4.024 23.960 -7.811 1.00 1.45 C ATOM 1013 CE1 TYR A 67 5.271 23.427 -5.360 1.00 1.69 C ATOM 1014 CE2 TYR A 67 3.798 22.741 -7.158 1.00 1.70 C ATOM 1015 CZ TYR A 67 4.425 22.474 -5.936 1.00 1.79 C ATOM 1016 OH TYR A 67 4.212 21.268 -5.294 1.00 2.08 O ATOM 0 H TYR A 67 5.255 27.052 -10.236 1.00 1.07 H new ATOM 0 HA TYR A 67 7.242 26.686 -8.145 1.00 1.11 H new ATOM 0 HB2 TYR A 67 5.141 27.048 -7.238 1.00 1.37 H new ATOM 0 HB3 TYR A 67 4.315 26.432 -8.656 1.00 1.37 H new ATOM 0 HD1 TYR A 67 6.145 25.388 -5.565 1.00 1.55 H new ATOM 0 HD2 TYR A 67 3.546 24.161 -8.758 1.00 1.45 H new ATOM 0 HE1 TYR A 67 5.753 23.221 -4.416 1.00 1.69 H new ATOM 0 HE2 TYR A 67 3.139 22.007 -7.598 1.00 1.70 H new ATOM 0 HH TYR A 67 3.598 20.719 -5.825 1.00 2.08 H new ATOM 1026 N SER A 68 6.320 24.022 -9.836 1.00 0.72 N ATOM 1027 CA SER A 68 6.726 22.613 -10.132 1.00 0.91 C ATOM 1028 C SER A 68 8.222 22.592 -10.424 1.00 1.08 C ATOM 1029 O SER A 68 8.934 21.743 -9.947 1.00 1.30 O ATOM 1030 CB SER A 68 5.927 22.189 -11.366 1.00 1.17 C ATOM 1031 OG SER A 68 6.357 20.899 -11.787 1.00 1.68 O ATOM 0 H SER A 68 5.545 24.371 -10.399 1.00 0.72 H new ATOM 0 HA SER A 68 6.531 21.936 -9.300 1.00 0.91 H new ATOM 0 HB2 SER A 68 4.862 22.172 -11.135 1.00 1.17 H new ATOM 0 HB3 SER A 68 6.067 22.912 -12.170 1.00 1.17 H new ATOM 0 HG SER A 68 5.845 20.625 -12.577 1.00 1.68 H new ATOM 1037 N ALA A 69 8.707 23.550 -11.183 1.00 1.15 N ATOM 1038 CA ALA A 69 10.174 23.600 -11.460 1.00 1.59 C ATOM 1039 C ALA A 69 10.915 24.042 -10.188 1.00 1.68 C ATOM 1040 O ALA A 69 11.977 23.539 -9.870 1.00 1.98 O ATOM 1041 CB ALA A 69 10.350 24.626 -12.586 1.00 1.77 C ATOM 0 H ALA A 69 8.154 24.290 -11.616 1.00 1.15 H new ATOM 0 HA ALA A 69 10.578 22.631 -11.753 1.00 1.59 H new ATOM 0 HB1 ALA A 69 11.407 24.711 -12.838 1.00 1.77 H new ATOM 0 HB2 ALA A 69 9.792 24.301 -13.464 1.00 1.77 H new ATOM 0 HB3 ALA A 69 9.976 25.595 -12.257 1.00 1.77 H new ATOM 1047 N LYS A 70 10.349 24.971 -9.451 1.00 1.53 N ATOM 1048 CA LYS A 70 11.004 25.442 -8.183 1.00 1.78 C ATOM 1049 C LYS A 70 11.211 24.270 -7.229 1.00 1.65 C ATOM 1050 O LYS A 70 12.294 24.054 -6.737 1.00 1.94 O ATOM 1051 CB LYS A 70 10.041 26.450 -7.538 1.00 1.78 C ATOM 1052 CG LYS A 70 9.815 27.679 -8.429 1.00 2.00 C ATOM 1053 CD LYS A 70 11.006 27.914 -9.367 1.00 2.31 C ATOM 1054 CE LYS A 70 10.611 28.941 -10.426 1.00 2.43 C ATOM 1055 NZ LYS A 70 10.121 28.134 -11.578 1.00 2.07 N ATOM 0 H LYS A 70 9.462 25.424 -9.672 1.00 1.53 H new ATOM 0 HA LYS A 70 11.976 25.888 -8.394 1.00 1.78 H new ATOM 0 HB2 LYS A 70 9.085 25.964 -7.341 1.00 1.78 H new ATOM 0 HB3 LYS A 70 10.441 26.769 -6.575 1.00 1.78 H new ATOM 0 HG2 LYS A 70 8.908 27.542 -9.017 1.00 2.00 H new ATOM 0 HG3 LYS A 70 9.661 28.560 -7.805 1.00 2.00 H new ATOM 0 HD2 LYS A 70 11.867 28.270 -8.801 1.00 2.31 H new ATOM 0 HD3 LYS A 70 11.301 26.978 -9.842 1.00 2.31 H new ATOM 0 HE2 LYS A 70 9.836 29.612 -10.056 1.00 2.43 H new ATOM 0 HE3 LYS A 70 11.461 29.561 -10.711 1.00 2.43 H new ATOM 0 HZ1 LYS A 70 9.516 28.725 -12.184 1.00 2.07 H new ATOM 0 HZ2 LYS A 70 10.932 27.789 -12.130 1.00 2.07 H new ATOM 0 HZ3 LYS A 70 9.572 27.324 -11.226 1.00 2.07 H new ATOM 1069 N GLY A 71 10.165 23.531 -6.964 1.00 1.28 N ATOM 1070 CA GLY A 71 10.246 22.352 -6.024 1.00 1.23 C ATOM 1071 C GLY A 71 11.610 21.651 -6.139 1.00 1.59 C ATOM 1072 O GLY A 71 12.412 21.706 -5.223 1.00 1.75 O ATOM 0 H GLY A 71 9.239 23.690 -7.362 1.00 1.28 H new ATOM 0 HA2 GLY A 71 10.091 22.688 -4.999 1.00 1.23 H new ATOM 0 HA3 GLY A 71 9.449 21.645 -6.252 1.00 1.23 H new ATOM 1076 N PRO A 72 11.835 21.025 -7.271 1.00 1.80 N ATOM 1077 CA PRO A 72 13.120 20.320 -7.514 1.00 2.26 C ATOM 1078 C PRO A 72 14.273 21.330 -7.590 1.00 2.55 C ATOM 1079 O PRO A 72 15.345 21.078 -7.087 1.00 2.86 O ATOM 1080 CB PRO A 72 12.895 19.605 -8.847 1.00 2.48 C ATOM 1081 CG PRO A 72 11.816 20.388 -9.517 1.00 2.18 C ATOM 1082 CD PRO A 72 10.934 20.920 -8.419 1.00 1.74 C ATOM 0 HA PRO A 72 13.393 19.624 -6.721 1.00 2.26 H new ATOM 0 HB2 PRO A 72 13.805 19.590 -9.447 1.00 2.48 H new ATOM 0 HB3 PRO A 72 12.596 18.568 -8.695 1.00 2.48 H new ATOM 0 HG2 PRO A 72 12.236 21.203 -10.107 1.00 2.18 H new ATOM 0 HG3 PRO A 72 11.247 19.759 -10.202 1.00 2.18 H new ATOM 0 HD2 PRO A 72 10.506 21.887 -8.682 1.00 1.74 H new ATOM 0 HD3 PRO A 72 10.101 20.248 -8.214 1.00 1.74 H new ATOM 1090 N CYS A 73 14.059 22.481 -8.185 1.00 2.52 N ATOM 1091 CA CYS A 73 15.155 23.503 -8.243 1.00 2.92 C ATOM 1092 C CYS A 73 15.534 23.925 -6.817 1.00 2.97 C ATOM 1093 O CYS A 73 16.694 24.071 -6.483 1.00 3.36 O ATOM 1094 CB CYS A 73 14.577 24.688 -9.026 1.00 2.87 C ATOM 1095 SG CYS A 73 15.898 25.871 -9.393 1.00 3.60 S ATOM 0 H CYS A 73 13.182 22.755 -8.629 1.00 2.52 H new ATOM 0 HA CYS A 73 16.056 23.120 -8.722 1.00 2.92 H new ATOM 0 HB2 CYS A 73 14.120 24.338 -9.952 1.00 2.87 H new ATOM 0 HB3 CYS A 73 13.791 25.172 -8.446 1.00 2.87 H new ATOM 0 HG CYS A 73 15.409 26.875 -10.059 1.00 3.60 H new ATOM 1101 N VAL A 74 14.552 24.094 -5.974 1.00 2.64 N ATOM 1102 CA VAL A 74 14.809 24.480 -4.553 1.00 2.75 C ATOM 1103 C VAL A 74 15.321 23.269 -3.781 1.00 2.75 C ATOM 1104 O VAL A 74 16.322 23.343 -3.098 1.00 3.09 O ATOM 1105 CB VAL A 74 13.460 24.963 -4.006 1.00 2.44 C ATOM 1106 CG1 VAL A 74 13.547 25.140 -2.488 1.00 2.58 C ATOM 1107 CG2 VAL A 74 13.107 26.308 -4.648 1.00 2.61 C ATOM 0 H VAL A 74 13.567 23.980 -6.212 1.00 2.64 H new ATOM 0 HA VAL A 74 15.565 25.259 -4.460 1.00 2.75 H new ATOM 0 HB VAL A 74 12.693 24.225 -4.241 1.00 2.44 H new ATOM 0 HG11 VAL A 74 12.586 25.483 -2.106 1.00 2.58 H new ATOM 0 HG12 VAL A 74 13.802 24.187 -2.025 1.00 2.58 H new ATOM 0 HG13 VAL A 74 14.315 25.876 -2.251 1.00 2.58 H new ATOM 0 HG21 VAL A 74 12.149 26.655 -4.262 1.00 2.61 H new ATOM 0 HG22 VAL A 74 13.880 27.039 -4.410 1.00 2.61 H new ATOM 0 HG23 VAL A 74 13.041 26.189 -5.729 1.00 2.61 H new ATOM 1117 N GLU A 75 14.661 22.148 -3.912 1.00 2.43 N ATOM 1118 CA GLU A 75 15.138 20.912 -3.212 1.00 2.51 C ATOM 1119 C GLU A 75 16.575 20.623 -3.657 1.00 3.01 C ATOM 1120 O GLU A 75 17.433 20.292 -2.863 1.00 3.24 O ATOM 1121 CB GLU A 75 14.185 19.798 -3.662 1.00 2.29 C ATOM 1122 CG GLU A 75 14.254 18.622 -2.678 1.00 2.30 C ATOM 1123 CD GLU A 75 15.502 17.778 -2.947 1.00 2.78 C ATOM 1124 OE1 GLU A 75 15.646 17.292 -4.060 1.00 3.08 O ATOM 1125 OE2 GLU A 75 16.295 17.617 -2.031 1.00 2.92 O ATOM 0 H GLU A 75 13.815 22.032 -4.470 1.00 2.43 H new ATOM 0 HA GLU A 75 15.140 21.005 -2.126 1.00 2.51 H new ATOM 0 HB2 GLU A 75 13.165 20.179 -3.715 1.00 2.29 H new ATOM 0 HB3 GLU A 75 14.452 19.461 -4.664 1.00 2.29 H new ATOM 0 HG2 GLU A 75 14.273 18.996 -1.654 1.00 2.30 H new ATOM 0 HG3 GLU A 75 13.361 18.005 -2.775 1.00 2.30 H new ATOM 1132 N ARG A 76 16.841 20.789 -4.924 1.00 3.21 N ATOM 1133 CA ARG A 76 18.217 20.568 -5.457 1.00 3.73 C ATOM 1134 C ARG A 76 19.176 21.612 -4.866 1.00 4.01 C ATOM 1135 O ARG A 76 20.245 21.278 -4.402 1.00 4.31 O ATOM 1136 CB ARG A 76 18.084 20.730 -6.978 1.00 3.86 C ATOM 1137 CG ARG A 76 19.450 21.032 -7.606 1.00 4.13 C ATOM 1138 CD ARG A 76 19.340 20.904 -9.128 1.00 4.83 C ATOM 1139 NE ARG A 76 20.573 20.170 -9.540 1.00 4.55 N ATOM 1140 CZ ARG A 76 20.482 19.040 -10.165 1.00 5.00 C ATOM 1141 NH1 ARG A 76 20.257 17.951 -9.500 1.00 5.28 N ATOM 1142 NH2 ARG A 76 20.610 19.007 -11.452 1.00 5.36 N ATOM 0 H ARG A 76 16.154 21.072 -5.623 1.00 3.21 H new ATOM 0 HA ARG A 76 18.620 19.589 -5.196 1.00 3.73 H new ATOM 0 HB2 ARG A 76 17.671 19.820 -7.412 1.00 3.86 H new ATOM 0 HB3 ARG A 76 17.386 21.536 -7.204 1.00 3.86 H new ATOM 0 HG2 ARG A 76 19.775 22.037 -7.335 1.00 4.13 H new ATOM 0 HG3 ARG A 76 20.201 20.341 -7.224 1.00 4.13 H new ATOM 0 HD2 ARG A 76 18.441 20.359 -9.415 1.00 4.83 H new ATOM 0 HD3 ARG A 76 19.285 21.883 -9.604 1.00 4.83 H new ATOM 0 HE ARG A 76 21.491 20.561 -9.328 1.00 4.55 H new ATOM 0 HH11 ARG A 76 20.152 17.985 -8.486 1.00 5.28 H new ATOM 0 HH12 ARG A 76 20.185 17.060 -9.990 1.00 5.28 H new ATOM 0 HH21 ARG A 76 20.782 19.869 -11.970 1.00 5.36 H new ATOM 0 HH22 ARG A 76 20.539 18.119 -11.949 1.00 5.36 H new ATOM 1156 N LYS A 77 18.797 22.868 -4.861 1.00 3.96 N ATOM 1157 CA LYS A 77 19.692 23.919 -4.276 1.00 4.31 C ATOM 1158 C LYS A 77 19.874 23.666 -2.777 1.00 4.26 C ATOM 1159 O LYS A 77 20.954 23.820 -2.237 1.00 4.62 O ATOM 1160 CB LYS A 77 18.973 25.253 -4.514 1.00 4.24 C ATOM 1161 CG LYS A 77 19.529 25.923 -5.778 1.00 4.62 C ATOM 1162 CD LYS A 77 20.926 26.496 -5.502 1.00 5.05 C ATOM 1163 CE LYS A 77 20.840 27.604 -4.444 1.00 5.15 C ATOM 1164 NZ LYS A 77 21.637 27.097 -3.285 1.00 5.40 N ATOM 0 H LYS A 77 17.912 23.210 -5.234 1.00 3.96 H new ATOM 0 HA LYS A 77 20.683 23.915 -4.730 1.00 4.31 H new ATOM 0 HB2 LYS A 77 17.901 25.085 -4.621 1.00 4.24 H new ATOM 0 HB3 LYS A 77 19.109 25.909 -3.654 1.00 4.24 H new ATOM 0 HG2 LYS A 77 19.579 25.198 -6.591 1.00 4.62 H new ATOM 0 HG3 LYS A 77 18.859 26.719 -6.102 1.00 4.62 H new ATOM 0 HD2 LYS A 77 21.591 25.704 -5.158 1.00 5.05 H new ATOM 0 HD3 LYS A 77 21.353 26.893 -6.423 1.00 5.05 H new ATOM 0 HE2 LYS A 77 21.246 28.542 -4.822 1.00 5.15 H new ATOM 0 HE3 LYS A 77 19.806 27.797 -4.158 1.00 5.15 H new ATOM 0 HZ1 LYS A 77 21.625 27.802 -2.520 1.00 5.40 H new ATOM 0 HZ2 LYS A 77 21.223 26.207 -2.942 1.00 5.40 H new ATOM 0 HZ3 LYS A 77 22.618 26.929 -3.585 1.00 5.40 H new ATOM 1178 N ALA A 78 18.821 23.270 -2.115 1.00 3.83 N ATOM 1179 CA ALA A 78 18.897 22.988 -0.648 1.00 3.78 C ATOM 1180 C ALA A 78 19.721 21.725 -0.393 1.00 3.92 C ATOM 1181 O ALA A 78 20.590 21.710 0.453 1.00 4.18 O ATOM 1182 CB ALA A 78 17.450 22.790 -0.200 1.00 3.30 C ATOM 0 H ALA A 78 17.900 23.128 -2.530 1.00 3.83 H new ATOM 0 HA ALA A 78 19.381 23.796 -0.099 1.00 3.78 H new ATOM 0 HB1 ALA A 78 17.426 22.578 0.869 1.00 3.30 H new ATOM 0 HB2 ALA A 78 16.879 23.696 -0.404 1.00 3.30 H new ATOM 0 HB3 ALA A 78 17.011 21.954 -0.745 1.00 3.30 H new ATOM 1188 N LYS A 79 19.462 20.677 -1.126 1.00 3.80 N ATOM 1189 CA LYS A 79 20.244 19.418 -0.933 1.00 4.03 C ATOM 1190 C LYS A 79 21.691 19.631 -1.423 1.00 4.55 C ATOM 1191 O LYS A 79 22.635 19.176 -0.801 1.00 4.81 O ATOM 1192 CB LYS A 79 19.498 18.333 -1.747 1.00 3.88 C ATOM 1193 CG LYS A 79 19.959 18.325 -3.213 1.00 4.18 C ATOM 1194 CD LYS A 79 19.009 17.458 -4.054 1.00 4.04 C ATOM 1195 CE LYS A 79 19.033 16.013 -3.552 1.00 4.13 C ATOM 1196 NZ LYS A 79 17.635 15.746 -3.107 1.00 3.84 N ATOM 0 H LYS A 79 18.744 20.636 -1.850 1.00 3.80 H new ATOM 0 HA LYS A 79 20.316 19.118 0.112 1.00 4.03 H new ATOM 0 HB2 LYS A 79 19.675 17.354 -1.302 1.00 3.88 H new ATOM 0 HB3 LYS A 79 18.424 18.514 -1.701 1.00 3.88 H new ATOM 0 HG2 LYS A 79 19.978 19.343 -3.603 1.00 4.18 H new ATOM 0 HG3 LYS A 79 20.976 17.938 -3.282 1.00 4.18 H new ATOM 0 HD2 LYS A 79 17.995 17.854 -3.996 1.00 4.04 H new ATOM 0 HD3 LYS A 79 19.305 17.492 -5.102 1.00 4.04 H new ATOM 0 HE2 LYS A 79 19.336 15.324 -4.341 1.00 4.13 H new ATOM 0 HE3 LYS A 79 19.740 15.890 -2.732 1.00 4.13 H new ATOM 0 HZ1 LYS A 79 17.544 14.749 -2.827 1.00 3.84 H new ATOM 0 HZ2 LYS A 79 17.406 16.356 -2.296 1.00 3.84 H new ATOM 0 HZ3 LYS A 79 16.978 15.947 -3.888 1.00 3.84 H new ATOM 1210 N LEU A 80 21.868 20.347 -2.512 1.00 4.71 N ATOM 1211 CA LEU A 80 23.242 20.621 -3.033 1.00 5.23 C ATOM 1212 C LEU A 80 24.008 21.479 -2.015 1.00 5.45 C ATOM 1213 O LEU A 80 25.176 21.266 -1.761 1.00 5.84 O ATOM 1214 CB LEU A 80 23.018 21.375 -4.355 1.00 5.28 C ATOM 1215 CG LEU A 80 24.361 21.728 -4.996 1.00 5.78 C ATOM 1216 CD1 LEU A 80 24.489 21.005 -6.340 1.00 5.97 C ATOM 1217 CD2 LEU A 80 24.442 23.240 -5.227 1.00 5.87 C ATOM 0 H LEU A 80 21.112 20.754 -3.063 1.00 4.71 H new ATOM 0 HA LEU A 80 23.832 19.719 -3.191 1.00 5.23 H new ATOM 0 HB2 LEU A 80 22.431 20.760 -5.038 1.00 5.28 H new ATOM 0 HB3 LEU A 80 22.445 22.284 -4.171 1.00 5.28 H new ATOM 0 HG LEU A 80 25.169 21.418 -4.333 1.00 5.78 H new ATOM 0 HD11 LEU A 80 25.446 21.256 -6.798 1.00 5.97 H new ATOM 0 HD12 LEU A 80 24.434 19.928 -6.181 1.00 5.97 H new ATOM 0 HD13 LEU A 80 23.678 21.316 -6.999 1.00 5.97 H new ATOM 0 HD21 LEU A 80 25.400 23.487 -5.684 1.00 5.87 H new ATOM 0 HD22 LEU A 80 23.634 23.551 -5.889 1.00 5.87 H new ATOM 0 HD23 LEU A 80 24.350 23.759 -4.273 1.00 5.87 H new