USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=7 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= 1.07 K(o=1.6,f=-19!) USER MOD Set 1.2: A 70 LYS NZ :NH3+ -134:sc= 0.524! (180deg=0) 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+ 173:sc= 0.064 (180deg=0.0413) USER MOD Single : A 79 LYS NZ :NH3+ 165:sc= 0.997 (180deg=0.632) USER MOD ----------------------------------------------------------------- ATOM 174 N VAL A 14 0.969 -21.362 -5.966 1.00 1.95 N ATOM 175 CA VAL A 14 -0.194 -20.497 -5.580 1.00 1.95 C ATOM 176 C VAL A 14 0.083 -19.870 -4.206 1.00 1.86 C ATOM 177 O VAL A 14 -0.184 -18.708 -3.975 1.00 1.83 O ATOM 178 CB VAL A 14 -1.406 -21.439 -5.519 1.00 2.04 C ATOM 179 CG1 VAL A 14 -2.601 -20.709 -4.895 1.00 2.10 C ATOM 180 CG2 VAL A 14 -1.780 -21.886 -6.934 1.00 2.17 C ATOM 0 HA VAL A 14 -0.368 -19.684 -6.285 1.00 1.95 H new ATOM 0 HB VAL A 14 -1.150 -22.307 -4.912 1.00 2.04 H new ATOM 0 HG11 VAL A 14 -3.458 -21.382 -4.854 1.00 2.10 H new ATOM 0 HG12 VAL A 14 -2.344 -20.387 -3.886 1.00 2.10 H new ATOM 0 HG13 VAL A 14 -2.852 -19.838 -5.501 1.00 2.10 H new ATOM 0 HG21 VAL A 14 -2.640 -22.554 -6.889 1.00 2.17 H new ATOM 0 HG22 VAL A 14 -2.030 -21.013 -7.537 1.00 2.17 H new ATOM 0 HG23 VAL A 14 -0.937 -22.409 -7.385 1.00 2.17 H new ATOM 190 N VAL A 15 0.648 -20.629 -3.301 1.00 1.84 N ATOM 191 CA VAL A 15 0.975 -20.075 -1.953 1.00 1.81 C ATOM 192 C VAL A 15 2.124 -19.075 -2.090 1.00 1.74 C ATOM 193 O VAL A 15 2.104 -18.005 -1.515 1.00 1.72 O ATOM 194 CB VAL A 15 1.387 -21.287 -1.101 1.00 1.87 C ATOM 195 CG1 VAL A 15 2.129 -20.819 0.154 1.00 1.85 C ATOM 196 CG2 VAL A 15 0.139 -22.067 -0.679 1.00 1.96 C ATOM 0 H VAL A 15 0.897 -21.609 -3.438 1.00 1.84 H new ATOM 0 HA VAL A 15 0.139 -19.547 -1.495 1.00 1.81 H new ATOM 0 HB VAL A 15 2.042 -21.926 -1.693 1.00 1.87 H new ATOM 0 HG11 VAL A 15 2.417 -21.685 0.751 1.00 1.85 H new ATOM 0 HG12 VAL A 15 3.022 -20.266 -0.136 1.00 1.85 H new ATOM 0 HG13 VAL A 15 1.477 -20.173 0.742 1.00 1.85 H new ATOM 0 HG21 VAL A 15 0.433 -22.926 -0.075 1.00 1.96 H new ATOM 0 HG22 VAL A 15 -0.515 -21.419 -0.095 1.00 1.96 H new ATOM 0 HG23 VAL A 15 -0.392 -22.412 -1.566 1.00 1.96 H new ATOM 206 N THR A 16 3.112 -19.417 -2.871 1.00 1.75 N ATOM 207 CA THR A 16 4.272 -18.494 -3.082 1.00 1.73 C ATOM 208 C THR A 16 3.784 -17.165 -3.661 1.00 1.69 C ATOM 209 O THR A 16 4.090 -16.105 -3.145 1.00 1.66 O ATOM 210 CB THR A 16 5.200 -19.215 -4.070 1.00 1.81 C ATOM 211 OG1 THR A 16 5.727 -20.380 -3.455 1.00 1.85 O ATOM 212 CG2 THR A 16 6.357 -18.298 -4.465 1.00 1.87 C ATOM 0 H THR A 16 3.169 -20.301 -3.377 1.00 1.75 H new ATOM 0 HA THR A 16 4.789 -18.264 -2.150 1.00 1.73 H new ATOM 0 HB THR A 16 4.631 -19.485 -4.959 1.00 1.81 H new ATOM 0 HG1 THR A 16 6.318 -20.843 -4.084 1.00 1.85 H new ATOM 0 HG21 THR A 16 7.010 -18.818 -5.166 1.00 1.87 H new ATOM 0 HG22 THR A 16 5.963 -17.397 -4.936 1.00 1.87 H new ATOM 0 HG23 THR A 16 6.924 -18.024 -3.575 1.00 1.87 H new ATOM 220 N VAL A 17 3.018 -17.211 -4.718 1.00 1.72 N ATOM 221 CA VAL A 17 2.504 -15.946 -5.319 1.00 1.73 C ATOM 222 C VAL A 17 1.518 -15.261 -4.357 1.00 1.68 C ATOM 223 O VAL A 17 1.469 -14.050 -4.287 1.00 1.67 O ATOM 224 CB VAL A 17 1.834 -16.336 -6.649 1.00 1.82 C ATOM 225 CG1 VAL A 17 2.853 -17.028 -7.562 1.00 1.89 C ATOM 226 CG2 VAL A 17 0.654 -17.283 -6.417 1.00 1.84 C ATOM 0 H VAL A 17 2.727 -18.067 -5.190 1.00 1.72 H new ATOM 0 HA VAL A 17 3.304 -15.228 -5.499 1.00 1.73 H new ATOM 0 HB VAL A 17 1.466 -15.423 -7.118 1.00 1.82 H new ATOM 0 HG11 VAL A 17 2.373 -17.302 -8.502 1.00 1.89 H new ATOM 0 HG12 VAL A 17 3.682 -16.349 -7.762 1.00 1.89 H new ATOM 0 HG13 VAL A 17 3.230 -17.926 -7.072 1.00 1.89 H new ATOM 0 HG21 VAL A 17 0.201 -17.541 -7.374 1.00 1.84 H new ATOM 0 HG22 VAL A 17 1.007 -18.190 -5.926 1.00 1.84 H new ATOM 0 HG23 VAL A 17 -0.087 -16.793 -5.785 1.00 1.84 H new ATOM 236 N ILE A 18 0.761 -16.015 -3.586 1.00 1.70 N ATOM 237 CA ILE A 18 -0.181 -15.372 -2.610 1.00 1.69 C ATOM 238 C ILE A 18 0.626 -14.716 -1.497 1.00 1.62 C ATOM 239 O ILE A 18 0.338 -13.615 -1.085 1.00 1.60 O ATOM 240 CB ILE A 18 -1.070 -16.506 -2.072 1.00 1.78 C ATOM 241 CG1 ILE A 18 -2.195 -16.797 -3.076 1.00 1.89 C ATOM 242 CG2 ILE A 18 -1.687 -16.102 -0.727 1.00 1.84 C ATOM 243 CD1 ILE A 18 -3.091 -15.564 -3.235 1.00 2.01 C ATOM 0 H ILE A 18 0.755 -17.035 -3.591 1.00 1.70 H new ATOM 0 HA ILE A 18 -0.794 -14.594 -3.065 1.00 1.69 H new ATOM 0 HB ILE A 18 -0.458 -17.397 -1.933 1.00 1.78 H new ATOM 0 HG12 ILE A 18 -1.770 -17.074 -4.041 1.00 1.89 H new ATOM 0 HG13 ILE A 18 -2.788 -17.645 -2.734 1.00 1.89 H new ATOM 0 HG21 ILE A 18 -2.314 -16.913 -0.356 1.00 1.84 H new ATOM 0 HG22 ILE A 18 -0.893 -15.900 -0.008 1.00 1.84 H new ATOM 0 HG23 ILE A 18 -2.293 -15.206 -0.859 1.00 1.84 H new ATOM 0 HD11 ILE A 18 -3.885 -15.781 -3.949 1.00 2.01 H new ATOM 0 HD12 ILE A 18 -3.530 -15.306 -2.271 1.00 2.01 H new ATOM 0 HD13 ILE A 18 -2.496 -14.726 -3.598 1.00 2.01 H new ATOM 255 N VAL A 19 1.656 -15.366 -1.035 1.00 1.61 N ATOM 256 CA VAL A 19 2.507 -14.747 0.025 1.00 1.59 C ATOM 257 C VAL A 19 3.177 -13.501 -0.563 1.00 1.54 C ATOM 258 O VAL A 19 3.187 -12.445 0.043 1.00 1.52 O ATOM 259 CB VAL A 19 3.540 -15.818 0.405 1.00 1.65 C ATOM 260 CG1 VAL A 19 4.664 -15.188 1.233 1.00 1.70 C ATOM 261 CG2 VAL A 19 2.862 -16.912 1.234 1.00 1.74 C ATOM 0 H VAL A 19 1.947 -16.294 -1.342 1.00 1.61 H new ATOM 0 HA VAL A 19 1.945 -14.436 0.906 1.00 1.59 H new ATOM 0 HB VAL A 19 3.956 -16.248 -0.506 1.00 1.65 H new ATOM 0 HG11 VAL A 19 5.393 -15.954 1.499 1.00 1.70 H new ATOM 0 HG12 VAL A 19 5.153 -14.408 0.649 1.00 1.70 H new ATOM 0 HG13 VAL A 19 4.247 -14.753 2.141 1.00 1.70 H new ATOM 0 HG21 VAL A 19 3.596 -17.672 1.503 1.00 1.74 H new ATOM 0 HG22 VAL A 19 2.443 -16.475 2.140 1.00 1.74 H new ATOM 0 HG23 VAL A 19 2.064 -17.369 0.649 1.00 1.74 H new ATOM 271 N ILE A 20 3.705 -13.610 -1.759 1.00 1.55 N ATOM 272 CA ILE A 20 4.341 -12.425 -2.413 1.00 1.55 C ATOM 273 C ILE A 20 3.279 -11.340 -2.611 1.00 1.53 C ATOM 274 O ILE A 20 3.485 -10.189 -2.280 1.00 1.51 O ATOM 275 CB ILE A 20 4.877 -12.938 -3.758 1.00 1.60 C ATOM 276 CG1 ILE A 20 6.092 -13.845 -3.517 1.00 1.64 C ATOM 277 CG2 ILE A 20 5.293 -11.761 -4.644 1.00 1.67 C ATOM 278 CD1 ILE A 20 7.224 -13.046 -2.861 1.00 1.72 C ATOM 0 H ILE A 20 3.722 -14.469 -2.309 1.00 1.55 H new ATOM 0 HA ILE A 20 5.145 -11.989 -1.820 1.00 1.55 H new ATOM 0 HB ILE A 20 4.090 -13.502 -4.258 1.00 1.60 H new ATOM 0 HG12 ILE A 20 5.810 -14.682 -2.878 1.00 1.64 H new ATOM 0 HG13 ILE A 20 6.434 -14.266 -4.462 1.00 1.64 H new ATOM 0 HG21 ILE A 20 5.671 -12.137 -5.595 1.00 1.67 H new ATOM 0 HG22 ILE A 20 4.431 -11.119 -4.825 1.00 1.67 H new ATOM 0 HG23 ILE A 20 6.074 -11.187 -4.144 1.00 1.67 H new ATOM 0 HD11 ILE A 20 8.081 -13.699 -2.694 1.00 1.72 H new ATOM 0 HD12 ILE A 20 7.516 -12.224 -3.515 1.00 1.72 H new ATOM 0 HD13 ILE A 20 6.881 -12.646 -1.907 1.00 1.72 H new ATOM 290 N LEU A 21 2.134 -11.716 -3.118 1.00 1.56 N ATOM 291 CA LEU A 21 1.031 -10.724 -3.308 1.00 1.59 C ATOM 292 C LEU A 21 0.666 -10.123 -1.947 1.00 1.54 C ATOM 293 O LEU A 21 0.607 -8.916 -1.789 1.00 1.53 O ATOM 294 CB LEU A 21 -0.144 -11.522 -3.887 1.00 1.67 C ATOM 295 CG LEU A 21 -0.023 -11.589 -5.410 1.00 1.76 C ATOM 296 CD1 LEU A 21 -0.922 -12.705 -5.943 1.00 1.89 C ATOM 297 CD2 LEU A 21 -0.460 -10.255 -6.018 1.00 1.86 C ATOM 0 H LEU A 21 1.914 -12.668 -3.409 1.00 1.56 H new ATOM 0 HA LEU A 21 1.308 -9.903 -3.970 1.00 1.59 H new ATOM 0 HB2 LEU A 21 -0.153 -12.529 -3.469 1.00 1.67 H new ATOM 0 HB3 LEU A 21 -1.087 -11.052 -3.608 1.00 1.67 H new ATOM 0 HG LEU A 21 1.013 -11.791 -5.682 1.00 1.76 H new ATOM 0 HD11 LEU A 21 -0.837 -12.754 -7.029 1.00 1.89 H new ATOM 0 HD12 LEU A 21 -0.614 -13.657 -5.512 1.00 1.89 H new ATOM 0 HD13 LEU A 21 -1.957 -12.500 -5.669 1.00 1.89 H new ATOM 0 HD21 LEU A 21 -0.373 -10.304 -7.103 1.00 1.86 H new ATOM 0 HD22 LEU A 21 -1.496 -10.053 -5.745 1.00 1.86 H new ATOM 0 HD23 LEU A 21 0.177 -9.456 -5.639 1.00 1.86 H new ATOM 309 N ILE A 22 0.448 -10.959 -0.955 1.00 1.55 N ATOM 310 CA ILE A 22 0.121 -10.434 0.410 1.00 1.56 C ATOM 311 C ILE A 22 1.235 -9.490 0.869 1.00 1.49 C ATOM 312 O ILE A 22 0.982 -8.425 1.400 1.00 1.47 O ATOM 313 CB ILE A 22 0.027 -11.672 1.317 1.00 1.64 C ATOM 314 CG1 ILE A 22 -1.334 -12.345 1.118 1.00 1.77 C ATOM 315 CG2 ILE A 22 0.170 -11.267 2.791 1.00 1.63 C ATOM 316 CD1 ILE A 22 -1.322 -13.728 1.774 1.00 2.02 C ATOM 0 H ILE A 22 0.482 -11.975 -1.032 1.00 1.55 H new ATOM 0 HA ILE A 22 -0.810 -9.867 0.432 1.00 1.56 H new ATOM 0 HB ILE A 22 0.830 -12.360 1.054 1.00 1.64 H new ATOM 0 HG12 ILE A 22 -2.122 -11.731 1.554 1.00 1.77 H new ATOM 0 HG13 ILE A 22 -1.554 -12.437 0.054 1.00 1.77 H new ATOM 0 HG21 ILE A 22 0.101 -12.154 3.420 1.00 1.63 H new ATOM 0 HG22 ILE A 22 1.137 -10.787 2.944 1.00 1.63 H new ATOM 0 HG23 ILE A 22 -0.626 -10.572 3.056 1.00 1.63 H new ATOM 0 HD11 ILE A 22 -2.291 -14.206 1.632 1.00 2.02 H new ATOM 0 HD12 ILE A 22 -0.544 -14.341 1.317 1.00 2.02 H new ATOM 0 HD13 ILE A 22 -1.122 -13.623 2.840 1.00 2.02 H new ATOM 328 N ALA A 23 2.466 -9.868 0.645 1.00 1.48 N ATOM 329 CA ALA A 23 3.606 -8.988 1.046 1.00 1.45 C ATOM 330 C ALA A 23 3.548 -7.678 0.249 1.00 1.41 C ATOM 331 O ALA A 23 3.654 -6.603 0.809 1.00 1.38 O ATOM 332 CB ALA A 23 4.871 -9.783 0.709 1.00 1.48 C ATOM 0 H ALA A 23 2.732 -10.747 0.202 1.00 1.48 H new ATOM 0 HA ALA A 23 3.579 -8.722 2.103 1.00 1.45 H new ATOM 0 HB1 ALA A 23 5.751 -9.198 0.977 1.00 1.48 H new ATOM 0 HB2 ALA A 23 4.873 -10.718 1.269 1.00 1.48 H new ATOM 0 HB3 ALA A 23 4.891 -10.000 -0.359 1.00 1.48 H new ATOM 338 N ILE A 24 3.352 -7.759 -1.047 1.00 1.45 N ATOM 339 CA ILE A 24 3.256 -6.513 -1.871 1.00 1.46 C ATOM 340 C ILE A 24 2.102 -5.653 -1.342 1.00 1.43 C ATOM 341 O ILE A 24 2.256 -4.468 -1.105 1.00 1.42 O ATOM 342 CB ILE A 24 2.971 -6.996 -3.302 1.00 1.54 C ATOM 343 CG1 ILE A 24 4.240 -7.621 -3.891 1.00 1.59 C ATOM 344 CG2 ILE A 24 2.544 -5.814 -4.180 1.00 1.61 C ATOM 345 CD1 ILE A 24 3.890 -8.367 -5.181 1.00 1.70 C ATOM 0 H ILE A 24 3.255 -8.631 -1.567 1.00 1.45 H new ATOM 0 HA ILE A 24 4.161 -5.906 -1.834 1.00 1.46 H new ATOM 0 HB ILE A 24 2.170 -7.734 -3.274 1.00 1.54 H new ATOM 0 HG12 ILE A 24 4.979 -6.846 -4.095 1.00 1.59 H new ATOM 0 HG13 ILE A 24 4.688 -8.307 -3.172 1.00 1.59 H new ATOM 0 HG21 ILE A 24 2.344 -6.166 -5.192 1.00 1.61 H new ATOM 0 HG22 ILE A 24 1.642 -5.362 -3.768 1.00 1.61 H new ATOM 0 HG23 ILE A 24 3.342 -5.072 -4.205 1.00 1.61 H new ATOM 0 HD11 ILE A 24 4.792 -8.812 -5.600 1.00 1.70 H new ATOM 0 HD12 ILE A 24 3.166 -9.152 -4.962 1.00 1.70 H new ATOM 0 HD13 ILE A 24 3.462 -7.669 -5.900 1.00 1.70 H new ATOM 357 N ALA A 25 0.954 -6.252 -1.135 1.00 1.45 N ATOM 358 CA ALA A 25 -0.212 -5.486 -0.597 1.00 1.45 C ATOM 359 C ALA A 25 0.131 -4.912 0.779 1.00 1.40 C ATOM 360 O ALA A 25 -0.115 -3.751 1.055 1.00 1.38 O ATOM 361 CB ALA A 25 -1.352 -6.505 -0.497 1.00 1.53 C ATOM 0 H ALA A 25 0.775 -7.240 -1.316 1.00 1.45 H new ATOM 0 HA ALA A 25 -0.485 -4.643 -1.232 1.00 1.45 H new ATOM 0 HB1 ALA A 25 -2.245 -6.015 -0.108 1.00 1.53 H new ATOM 0 HB2 ALA A 25 -1.563 -6.913 -1.485 1.00 1.53 H new ATOM 0 HB3 ALA A 25 -1.060 -7.313 0.174 1.00 1.53 H new ATOM 367 N ALA A 26 0.722 -5.707 1.631 1.00 1.40 N ATOM 368 CA ALA A 26 1.110 -5.204 2.983 1.00 1.39 C ATOM 369 C ALA A 26 2.096 -4.042 2.821 1.00 1.33 C ATOM 370 O ALA A 26 1.957 -3.004 3.443 1.00 1.31 O ATOM 371 CB ALA A 26 1.769 -6.395 3.684 1.00 1.46 C ATOM 0 H ALA A 26 0.953 -6.684 1.450 1.00 1.40 H new ATOM 0 HA ALA A 26 0.262 -4.833 3.559 1.00 1.39 H new ATOM 0 HB1 ALA A 26 2.081 -6.100 4.686 1.00 1.46 H new ATOM 0 HB2 ALA A 26 1.056 -7.217 3.753 1.00 1.46 H new ATOM 0 HB3 ALA A 26 2.640 -6.717 3.113 1.00 1.46 H new ATOM 377 N LEU A 27 3.073 -4.202 1.959 1.00 1.33 N ATOM 378 CA LEU A 27 4.051 -3.103 1.717 1.00 1.32 C ATOM 379 C LEU A 27 3.303 -1.879 1.174 1.00 1.28 C ATOM 380 O LEU A 27 3.483 -0.773 1.651 1.00 1.26 O ATOM 381 CB LEU A 27 5.027 -3.664 0.677 1.00 1.37 C ATOM 382 CG LEU A 27 5.890 -2.533 0.117 1.00 1.42 C ATOM 383 CD1 LEU A 27 7.363 -2.925 0.209 1.00 1.65 C ATOM 384 CD2 LEU A 27 5.521 -2.283 -1.346 1.00 1.49 C ATOM 0 H LEU A 27 3.232 -5.049 1.414 1.00 1.33 H new ATOM 0 HA LEU A 27 4.576 -2.787 2.618 1.00 1.32 H new ATOM 0 HB2 LEU A 27 5.660 -4.426 1.132 1.00 1.37 H new ATOM 0 HB3 LEU A 27 4.476 -4.147 -0.130 1.00 1.37 H new ATOM 0 HG LEU A 27 5.717 -1.625 0.695 1.00 1.42 H new ATOM 0 HD11 LEU A 27 7.979 -2.119 -0.190 1.00 1.65 H new ATOM 0 HD12 LEU A 27 7.628 -3.102 1.251 1.00 1.65 H new ATOM 0 HD13 LEU A 27 7.535 -3.833 -0.369 1.00 1.65 H new ATOM 0 HD21 LEU A 27 6.137 -1.477 -1.744 1.00 1.49 H new ATOM 0 HD22 LEU A 27 5.693 -3.190 -1.925 1.00 1.49 H new ATOM 0 HD23 LEU A 27 4.470 -2.004 -1.413 1.00 1.49 H new ATOM 396 N GLY A 28 2.441 -2.077 0.200 1.00 1.30 N ATOM 397 CA GLY A 28 1.653 -0.934 -0.356 1.00 1.31 C ATOM 398 C GLY A 28 0.850 -0.289 0.776 1.00 1.26 C ATOM 399 O GLY A 28 0.817 0.921 0.915 1.00 1.24 O ATOM 0 H GLY A 28 2.252 -2.982 -0.231 1.00 1.30 H new ATOM 0 HA2 GLY A 28 2.320 -0.201 -0.810 1.00 1.31 H new ATOM 0 HA3 GLY A 28 0.983 -1.284 -1.141 1.00 1.31 H new ATOM 403 N ALA A 29 0.226 -1.092 1.610 1.00 1.28 N ATOM 404 CA ALA A 29 -0.549 -0.526 2.756 1.00 1.28 C ATOM 405 C ALA A 29 0.398 0.238 3.682 1.00 1.23 C ATOM 406 O ALA A 29 0.125 1.353 4.089 1.00 1.22 O ATOM 407 CB ALA A 29 -1.161 -1.734 3.469 1.00 1.36 C ATOM 0 H ALA A 29 0.222 -2.110 1.544 1.00 1.28 H new ATOM 0 HA ALA A 29 -1.322 0.174 2.437 1.00 1.28 H new ATOM 0 HB1 ALA A 29 -1.746 -1.394 4.324 1.00 1.36 H new ATOM 0 HB2 ALA A 29 -1.808 -2.275 2.778 1.00 1.36 H new ATOM 0 HB3 ALA A 29 -0.365 -2.395 3.813 1.00 1.36 H new ATOM 413 N LEU A 30 1.525 -0.350 3.988 1.00 1.23 N ATOM 414 CA LEU A 30 2.526 0.339 4.859 1.00 1.22 C ATOM 415 C LEU A 30 2.919 1.678 4.219 1.00 1.17 C ATOM 416 O LEU A 30 3.023 2.690 4.887 1.00 1.17 O ATOM 417 CB LEU A 30 3.731 -0.609 4.919 1.00 1.29 C ATOM 418 CG LEU A 30 3.580 -1.565 6.106 1.00 1.40 C ATOM 419 CD1 LEU A 30 4.415 -2.820 5.860 1.00 1.48 C ATOM 420 CD2 LEU A 30 4.068 -0.876 7.382 1.00 1.61 C ATOM 0 H LEU A 30 1.797 -1.281 3.672 1.00 1.23 H new ATOM 0 HA LEU A 30 2.140 0.553 5.856 1.00 1.22 H new ATOM 0 HB2 LEU A 30 3.806 -1.176 3.991 1.00 1.29 H new ATOM 0 HB3 LEU A 30 4.652 -0.035 5.017 1.00 1.29 H new ATOM 0 HG LEU A 30 2.531 -1.840 6.217 1.00 1.40 H new ATOM 0 HD11 LEU A 30 4.307 -3.500 6.705 1.00 1.48 H new ATOM 0 HD12 LEU A 30 4.071 -3.313 4.951 1.00 1.48 H new ATOM 0 HD13 LEU A 30 5.463 -2.543 5.748 1.00 1.48 H new ATOM 0 HD21 LEU A 30 3.961 -1.556 8.227 1.00 1.61 H new ATOM 0 HD22 LEU A 30 5.117 -0.601 7.269 1.00 1.61 H new ATOM 0 HD23 LEU A 30 3.475 0.021 7.561 1.00 1.61 H new ATOM 432 N ILE A 31 3.112 1.695 2.920 1.00 1.17 N ATOM 433 CA ILE A 31 3.478 2.977 2.229 1.00 1.16 C ATOM 434 C ILE A 31 2.266 3.925 2.197 1.00 1.13 C ATOM 435 O ILE A 31 2.407 5.128 2.335 1.00 1.13 O ATOM 436 CB ILE A 31 3.908 2.570 0.815 1.00 1.21 C ATOM 437 CG1 ILE A 31 5.268 1.867 0.893 1.00 1.31 C ATOM 438 CG2 ILE A 31 4.035 3.819 -0.066 1.00 1.25 C ATOM 439 CD1 ILE A 31 5.713 1.446 -0.509 1.00 1.20 C ATOM 0 H ILE A 31 3.033 0.881 2.310 1.00 1.17 H new ATOM 0 HA ILE A 31 4.277 3.512 2.743 1.00 1.16 H new ATOM 0 HB ILE A 31 3.164 1.900 0.385 1.00 1.21 H new ATOM 0 HG12 ILE A 31 6.008 2.534 1.335 1.00 1.31 H new ATOM 0 HG13 ILE A 31 5.200 0.993 1.541 1.00 1.31 H new ATOM 0 HG21 ILE A 31 4.341 3.526 -1.070 1.00 1.25 H new ATOM 0 HG22 ILE A 31 3.073 4.330 -0.114 1.00 1.25 H new ATOM 0 HG23 ILE A 31 4.781 4.490 0.359 1.00 1.25 H new ATOM 0 HD11 ILE A 31 6.680 0.947 -0.449 1.00 1.20 H new ATOM 0 HD12 ILE A 31 4.978 0.763 -0.934 1.00 1.20 H new ATOM 0 HD13 ILE A 31 5.799 2.328 -1.144 1.00 1.20 H new ATOM 451 N LEU A 32 1.077 3.393 2.039 1.00 1.16 N ATOM 452 CA LEU A 32 -0.141 4.263 2.027 1.00 1.18 C ATOM 453 C LEU A 32 -0.368 4.861 3.424 1.00 1.19 C ATOM 454 O LEU A 32 -0.640 6.036 3.569 1.00 1.23 O ATOM 455 CB LEU A 32 -1.304 3.338 1.642 1.00 1.25 C ATOM 456 CG LEU A 32 -2.600 4.153 1.544 1.00 1.35 C ATOM 457 CD1 LEU A 32 -3.437 3.654 0.367 1.00 1.43 C ATOM 458 CD2 LEU A 32 -3.407 3.986 2.833 1.00 1.67 C ATOM 0 H LEU A 32 0.898 2.396 1.918 1.00 1.16 H new ATOM 0 HA LEU A 32 -0.045 5.095 1.329 1.00 1.18 H new ATOM 0 HB2 LEU A 32 -1.095 2.852 0.689 1.00 1.25 H new ATOM 0 HB3 LEU A 32 -1.415 2.548 2.385 1.00 1.25 H new ATOM 0 HG LEU A 32 -2.350 5.204 1.396 1.00 1.35 H new ATOM 0 HD11 LEU A 32 -4.356 4.236 0.302 1.00 1.43 H new ATOM 0 HD12 LEU A 32 -2.870 3.767 -0.557 1.00 1.43 H new ATOM 0 HD13 LEU A 32 -3.683 2.603 0.515 1.00 1.43 H new ATOM 0 HD21 LEU A 32 -4.328 4.565 2.763 1.00 1.67 H new ATOM 0 HD22 LEU A 32 -3.650 2.933 2.976 1.00 1.67 H new ATOM 0 HD23 LEU A 32 -2.819 4.341 3.679 1.00 1.67 H new ATOM 470 N GLY A 33 -0.259 4.057 4.455 1.00 1.20 N ATOM 471 CA GLY A 33 -0.477 4.569 5.846 1.00 1.24 C ATOM 472 C GLY A 33 0.696 5.446 6.313 1.00 1.21 C ATOM 473 O GLY A 33 0.494 6.448 6.969 1.00 1.26 O ATOM 0 H GLY A 33 -0.028 3.065 4.393 1.00 1.20 H new ATOM 0 HA2 GLY A 33 -1.401 5.146 5.882 1.00 1.24 H new ATOM 0 HA3 GLY A 33 -0.599 3.729 6.529 1.00 1.24 H new ATOM 988 N GLN A 66 5.603 0.214 -16.119 1.00 1.78 N ATOM 989 CA GLN A 66 6.386 1.449 -15.809 1.00 1.65 C ATOM 990 C GLN A 66 6.597 1.541 -14.297 1.00 1.54 C ATOM 991 O GLN A 66 7.702 1.721 -13.817 1.00 1.58 O ATOM 992 CB GLN A 66 5.520 2.604 -16.316 1.00 1.53 C ATOM 993 CG GLN A 66 6.407 3.798 -16.675 1.00 1.54 C ATOM 994 CD GLN A 66 5.596 5.086 -16.560 1.00 1.42 C ATOM 995 OE1 GLN A 66 5.686 5.784 -15.571 1.00 1.37 O ATOM 996 NE2 GLN A 66 4.800 5.435 -17.525 1.00 1.58 N ATOM 0 HA GLN A 66 7.371 1.461 -16.275 1.00 1.65 H new ATOM 0 HB2 GLN A 66 4.950 2.287 -17.189 1.00 1.53 H new ATOM 0 HB3 GLN A 66 4.798 2.892 -15.552 1.00 1.53 H new ATOM 0 HG2 GLN A 66 7.269 3.838 -16.009 1.00 1.54 H new ATOM 0 HG3 GLN A 66 6.792 3.687 -17.689 1.00 1.54 H new ATOM 0 HE21 GLN A 66 4.722 4.851 -18.358 1.00 1.58 H new ATOM 0 HE22 GLN A 66 4.253 6.293 -17.450 1.00 1.58 H new ATOM 1005 N TYR A 67 5.539 1.385 -13.548 1.00 1.44 N ATOM 1006 CA TYR A 67 5.651 1.423 -12.061 1.00 1.36 C ATOM 1007 C TYR A 67 6.326 0.141 -11.567 1.00 1.56 C ATOM 1008 O TYR A 67 7.100 0.159 -10.630 1.00 1.57 O ATOM 1009 CB TYR A 67 4.217 1.527 -11.536 1.00 1.29 C ATOM 1010 CG TYR A 67 4.237 2.222 -10.197 1.00 1.16 C ATOM 1011 CD1 TYR A 67 4.576 1.507 -9.041 1.00 1.27 C ATOM 1012 CD2 TYR A 67 3.927 3.583 -10.113 1.00 1.05 C ATOM 1013 CE1 TYR A 67 4.603 2.155 -7.801 1.00 1.23 C ATOM 1014 CE2 TYR A 67 3.955 4.228 -8.873 1.00 1.04 C ATOM 1015 CZ TYR A 67 4.293 3.515 -7.717 1.00 1.11 C ATOM 1016 OH TYR A 67 4.314 4.153 -6.494 1.00 1.17 O ATOM 0 H TYR A 67 4.596 1.232 -13.905 1.00 1.44 H new ATOM 0 HA TYR A 67 6.253 2.262 -11.712 1.00 1.36 H new ATOM 0 HB2 TYR A 67 3.597 2.082 -12.240 1.00 1.29 H new ATOM 0 HB3 TYR A 67 3.778 0.534 -11.439 1.00 1.29 H new ATOM 0 HD1 TYR A 67 4.816 0.456 -9.107 1.00 1.27 H new ATOM 0 HD2 TYR A 67 3.667 4.135 -11.004 1.00 1.05 H new ATOM 0 HE1 TYR A 67 4.863 1.604 -6.909 1.00 1.23 H new ATOM 0 HE2 TYR A 67 3.715 5.279 -8.807 1.00 1.04 H new ATOM 0 HH TYR A 67 4.075 5.096 -6.613 1.00 1.17 H new ATOM 1026 N SER A 68 6.056 -0.964 -12.213 1.00 1.75 N ATOM 1027 CA SER A 68 6.698 -2.255 -11.813 1.00 1.99 C ATOM 1028 C SER A 68 8.220 -2.148 -11.972 1.00 2.06 C ATOM 1029 O SER A 68 8.970 -2.761 -11.241 1.00 2.19 O ATOM 1030 CB SER A 68 6.132 -3.305 -12.772 1.00 2.22 C ATOM 1031 OG SER A 68 6.561 -4.601 -12.365 1.00 2.48 O ATOM 0 H SER A 68 5.416 -1.029 -13.004 1.00 1.75 H new ATOM 0 HA SER A 68 6.496 -2.512 -10.773 1.00 1.99 H new ATOM 0 HB2 SER A 68 5.043 -3.257 -12.780 1.00 2.22 H new ATOM 0 HB3 SER A 68 6.467 -3.102 -13.789 1.00 2.22 H new ATOM 0 HG SER A 68 6.197 -5.273 -12.978 1.00 2.48 H new ATOM 1037 N ALA A 69 8.681 -1.367 -12.920 1.00 2.03 N ATOM 1038 CA ALA A 69 10.154 -1.216 -13.117 1.00 2.17 C ATOM 1039 C ALA A 69 10.686 0.000 -12.349 1.00 2.01 C ATOM 1040 O ALA A 69 11.656 -0.096 -11.616 1.00 2.11 O ATOM 1041 CB ALA A 69 10.342 -1.031 -14.625 1.00 2.27 C ATOM 0 H ALA A 69 8.100 -0.829 -13.564 1.00 2.03 H new ATOM 0 HA ALA A 69 10.703 -2.080 -12.742 1.00 2.17 H new ATOM 0 HB1 ALA A 69 11.402 -0.913 -14.848 1.00 2.27 H new ATOM 0 HB2 ALA A 69 9.956 -1.905 -15.150 1.00 2.27 H new ATOM 0 HB3 ALA A 69 9.802 -0.143 -14.953 1.00 2.27 H new ATOM 1047 N LYS A 70 10.067 1.141 -12.510 1.00 1.81 N ATOM 1048 CA LYS A 70 10.557 2.361 -11.790 1.00 1.72 C ATOM 1049 C LYS A 70 10.278 2.267 -10.285 1.00 1.59 C ATOM 1050 O LYS A 70 11.074 2.709 -9.481 1.00 1.63 O ATOM 1051 CB LYS A 70 9.819 3.546 -12.429 1.00 1.58 C ATOM 1052 CG LYS A 70 8.534 3.858 -11.656 1.00 1.32 C ATOM 1053 CD LYS A 70 7.872 5.095 -12.257 1.00 1.30 C ATOM 1054 CE LYS A 70 6.423 4.768 -12.611 1.00 1.12 C ATOM 1055 NZ LYS A 70 5.879 6.020 -13.213 1.00 1.10 N ATOM 0 H LYS A 70 9.250 1.283 -13.103 1.00 1.81 H new ATOM 0 HA LYS A 70 11.637 2.474 -11.883 1.00 1.72 H new ATOM 0 HB2 LYS A 70 10.467 4.423 -12.439 1.00 1.58 H new ATOM 0 HB3 LYS A 70 9.579 3.316 -13.467 1.00 1.58 H new ATOM 0 HG2 LYS A 70 7.853 3.008 -11.702 1.00 1.32 H new ATOM 0 HG3 LYS A 70 8.761 4.028 -10.604 1.00 1.32 H new ATOM 0 HD2 LYS A 70 7.908 5.922 -11.548 1.00 1.30 H new ATOM 0 HD3 LYS A 70 8.413 5.415 -13.147 1.00 1.30 H new ATOM 0 HE2 LYS A 70 6.367 3.936 -13.313 1.00 1.12 H new ATOM 0 HE3 LYS A 70 5.857 4.477 -11.726 1.00 1.12 H new ATOM 0 HZ1 LYS A 70 4.945 6.224 -12.804 1.00 1.10 H new ATOM 0 HZ2 LYS A 70 6.525 6.810 -13.013 1.00 1.10 H new ATOM 0 HZ3 LYS A 70 5.787 5.899 -14.242 1.00 1.10 H new ATOM 1069 N GLY A 71 9.165 1.691 -9.905 1.00 1.50 N ATOM 1070 CA GLY A 71 8.828 1.558 -8.451 1.00 1.41 C ATOM 1071 C GLY A 71 10.051 1.042 -7.695 1.00 1.58 C ATOM 1072 O GLY A 71 10.580 1.731 -6.839 1.00 1.53 O ATOM 0 H GLY A 71 8.470 1.304 -10.543 1.00 1.50 H new ATOM 0 HA2 GLY A 71 8.517 2.522 -8.048 1.00 1.41 H new ATOM 0 HA3 GLY A 71 7.990 0.873 -8.321 1.00 1.41 H new ATOM 1076 N PRO A 72 10.485 -0.145 -8.056 1.00 1.81 N ATOM 1077 CA PRO A 72 11.685 -0.736 -7.418 1.00 2.02 C ATOM 1078 C PRO A 72 12.936 0.071 -7.797 1.00 2.09 C ATOM 1079 O PRO A 72 13.764 0.348 -6.954 1.00 2.15 O ATOM 1080 CB PRO A 72 11.730 -2.158 -7.977 1.00 2.28 C ATOM 1081 CG PRO A 72 10.982 -2.082 -9.266 1.00 2.23 C ATOM 1082 CD PRO A 72 9.912 -1.039 -9.075 1.00 1.93 C ATOM 0 HA PRO A 72 11.649 -0.730 -6.329 1.00 2.02 H new ATOM 0 HB2 PRO A 72 12.756 -2.490 -8.134 1.00 2.28 H new ATOM 0 HB3 PRO A 72 11.267 -2.868 -7.292 1.00 2.28 H new ATOM 0 HG2 PRO A 72 11.647 -1.811 -10.086 1.00 2.23 H new ATOM 0 HG3 PRO A 72 10.543 -3.047 -9.518 1.00 2.23 H new ATOM 0 HD2 PRO A 72 9.699 -0.507 -10.002 1.00 1.93 H new ATOM 0 HD3 PRO A 72 8.974 -1.482 -8.739 1.00 1.93 H new ATOM 1090 N CYS A 73 13.078 0.473 -9.046 1.00 2.13 N ATOM 1091 CA CYS A 73 14.281 1.284 -9.429 1.00 2.27 C ATOM 1092 C CYS A 73 14.358 2.542 -8.558 1.00 2.13 C ATOM 1093 O CYS A 73 15.406 2.892 -8.042 1.00 2.28 O ATOM 1094 CB CYS A 73 14.088 1.656 -10.904 1.00 2.31 C ATOM 1095 SG CYS A 73 15.643 1.417 -11.798 1.00 2.73 S ATOM 0 H CYS A 73 12.423 0.277 -9.803 1.00 2.13 H new ATOM 0 HA CYS A 73 15.209 0.731 -9.283 1.00 2.27 H new ATOM 0 HB2 CYS A 73 13.305 1.040 -11.345 1.00 2.31 H new ATOM 0 HB3 CYS A 73 13.764 2.693 -10.989 1.00 2.31 H new ATOM 0 HG CYS A 73 15.477 1.731 -13.049 1.00 2.73 H new ATOM 1101 N VAL A 74 13.251 3.207 -8.371 1.00 1.89 N ATOM 1102 CA VAL A 74 13.241 4.432 -7.514 1.00 1.80 C ATOM 1103 C VAL A 74 13.420 4.029 -6.051 1.00 1.74 C ATOM 1104 O VAL A 74 14.250 4.568 -5.346 1.00 1.85 O ATOM 1105 CB VAL A 74 11.872 5.089 -7.747 1.00 1.59 C ATOM 1106 CG1 VAL A 74 11.591 6.116 -6.644 1.00 1.52 C ATOM 1107 CG2 VAL A 74 11.868 5.800 -9.103 1.00 1.78 C ATOM 0 H VAL A 74 12.349 2.956 -8.775 1.00 1.89 H new ATOM 0 HA VAL A 74 14.049 5.122 -7.759 1.00 1.80 H new ATOM 0 HB VAL A 74 11.102 4.318 -7.731 1.00 1.59 H new ATOM 0 HG11 VAL A 74 10.619 6.578 -6.816 1.00 1.52 H new ATOM 0 HG12 VAL A 74 11.590 5.618 -5.675 1.00 1.52 H new ATOM 0 HG13 VAL A 74 12.364 6.884 -6.656 1.00 1.52 H new ATOM 0 HG21 VAL A 74 10.896 6.266 -9.267 1.00 1.78 H new ATOM 0 HG22 VAL A 74 12.644 6.566 -9.115 1.00 1.78 H new ATOM 0 HG23 VAL A 74 12.061 5.076 -9.894 1.00 1.78 H new ATOM 1117 N GLU A 75 12.655 3.072 -5.602 1.00 1.61 N ATOM 1118 CA GLU A 75 12.775 2.604 -4.184 1.00 1.60 C ATOM 1119 C GLU A 75 14.220 2.187 -3.888 1.00 1.90 C ATOM 1120 O GLU A 75 14.753 2.461 -2.828 1.00 1.94 O ATOM 1121 CB GLU A 75 11.821 1.412 -4.078 1.00 1.62 C ATOM 1122 CG GLU A 75 11.342 1.259 -2.630 1.00 1.58 C ATOM 1123 CD GLU A 75 11.706 -0.130 -2.117 1.00 1.92 C ATOM 1124 OE1 GLU A 75 11.245 -1.102 -2.696 1.00 2.18 O ATOM 1125 OE2 GLU A 75 12.463 -0.205 -1.160 1.00 2.04 O ATOM 0 H GLU A 75 11.947 2.589 -6.156 1.00 1.61 H new ATOM 0 HA GLU A 75 12.523 3.382 -3.463 1.00 1.60 H new ATOM 0 HB2 GLU A 75 10.967 1.558 -4.740 1.00 1.62 H new ATOM 0 HB3 GLU A 75 12.324 0.501 -4.403 1.00 1.62 H new ATOM 0 HG2 GLU A 75 11.801 2.022 -2.002 1.00 1.58 H new ATOM 0 HG3 GLU A 75 10.264 1.407 -2.575 1.00 1.58 H new ATOM 1132 N ARG A 76 14.864 1.551 -4.832 1.00 2.13 N ATOM 1133 CA ARG A 76 16.283 1.136 -4.630 1.00 2.46 C ATOM 1134 C ARG A 76 17.175 2.379 -4.580 1.00 2.53 C ATOM 1135 O ARG A 76 17.900 2.587 -3.628 1.00 2.63 O ATOM 1136 CB ARG A 76 16.642 0.263 -5.839 1.00 2.70 C ATOM 1137 CG ARG A 76 16.784 -1.198 -5.401 1.00 2.94 C ATOM 1138 CD ARG A 76 15.512 -1.956 -5.773 1.00 2.93 C ATOM 1139 NE ARG A 76 15.122 -2.693 -4.533 1.00 2.94 N ATOM 1140 CZ ARG A 76 14.177 -2.232 -3.769 1.00 2.72 C ATOM 1141 NH1 ARG A 76 12.936 -2.447 -4.074 1.00 2.73 N ATOM 1142 NH2 ARG A 76 14.481 -1.567 -2.698 1.00 2.54 N ATOM 0 H ARG A 76 14.466 1.301 -5.737 1.00 2.13 H new ATOM 0 HA ARG A 76 16.424 0.590 -3.697 1.00 2.46 H new ATOM 0 HB2 ARG A 76 15.870 0.349 -6.604 1.00 2.70 H new ATOM 0 HB3 ARG A 76 17.573 0.610 -6.286 1.00 2.70 H new ATOM 0 HG2 ARG A 76 17.648 -1.653 -5.885 1.00 2.94 H new ATOM 0 HG3 ARG A 76 16.954 -1.254 -4.326 1.00 2.94 H new ATOM 0 HD2 ARG A 76 14.724 -1.273 -6.090 1.00 2.93 H new ATOM 0 HD3 ARG A 76 15.690 -2.643 -6.600 1.00 2.93 H new ATOM 0 HE ARG A 76 15.599 -3.560 -4.286 1.00 2.94 H new ATOM 0 HH11 ARG A 76 12.702 -2.978 -4.913 1.00 2.73 H new ATOM 0 HH12 ARG A 76 12.194 -2.086 -3.475 1.00 2.73 H new ATOM 0 HH21 ARG A 76 15.459 -1.407 -2.457 1.00 2.54 H new ATOM 0 HH22 ARG A 76 13.742 -1.204 -2.096 1.00 2.54 H new ATOM 1156 N LYS A 77 17.119 3.216 -5.590 1.00 2.54 N ATOM 1157 CA LYS A 77 17.974 4.454 -5.573 1.00 2.70 C ATOM 1158 C LYS A 77 17.626 5.327 -4.351 1.00 2.54 C ATOM 1159 O LYS A 77 18.477 6.000 -3.793 1.00 2.72 O ATOM 1160 CB LYS A 77 17.706 5.176 -6.912 1.00 2.74 C ATOM 1161 CG LYS A 77 16.581 6.218 -6.788 1.00 2.55 C ATOM 1162 CD LYS A 77 17.127 7.605 -7.145 1.00 2.90 C ATOM 1163 CE LYS A 77 16.843 8.590 -6.006 1.00 3.03 C ATOM 1164 NZ LYS A 77 18.173 8.830 -5.371 1.00 3.29 N ATOM 0 H LYS A 77 16.529 3.102 -6.414 1.00 2.54 H new ATOM 0 HA LYS A 77 19.035 4.223 -5.479 1.00 2.70 H new ATOM 0 HB2 LYS A 77 18.619 5.666 -7.249 1.00 2.74 H new ATOM 0 HB3 LYS A 77 17.439 4.442 -7.673 1.00 2.74 H new ATOM 0 HG2 LYS A 77 15.756 5.959 -7.451 1.00 2.55 H new ATOM 0 HG3 LYS A 77 16.185 6.222 -5.773 1.00 2.55 H new ATOM 0 HD2 LYS A 77 18.200 7.547 -7.327 1.00 2.90 H new ATOM 0 HD3 LYS A 77 16.666 7.960 -8.067 1.00 2.90 H new ATOM 0 HE2 LYS A 77 16.411 9.517 -6.383 1.00 3.03 H new ATOM 0 HE3 LYS A 77 16.132 8.175 -5.291 1.00 3.03 H new ATOM 0 HZ1 LYS A 77 18.087 9.583 -4.659 1.00 3.29 H new ATOM 0 HZ2 LYS A 77 18.502 7.956 -4.913 1.00 3.29 H new ATOM 0 HZ3 LYS A 77 18.858 9.118 -6.098 1.00 3.29 H new ATOM 1178 N ALA A 78 16.389 5.294 -3.923 1.00 2.23 N ATOM 1179 CA ALA A 78 15.971 6.090 -2.725 1.00 2.08 C ATOM 1180 C ALA A 78 16.570 5.470 -1.463 1.00 2.12 C ATOM 1181 O ALA A 78 17.061 6.166 -0.590 1.00 2.20 O ATOM 1182 CB ALA A 78 14.441 6.012 -2.699 1.00 1.76 C ATOM 0 H ALA A 78 15.644 4.746 -4.354 1.00 2.23 H new ATOM 0 HA ALA A 78 16.314 7.124 -2.770 1.00 2.08 H new ATOM 0 HB1 ALA A 78 14.062 6.574 -1.845 1.00 1.76 H new ATOM 0 HB2 ALA A 78 14.039 6.436 -3.619 1.00 1.76 H new ATOM 0 HB3 ALA A 78 14.131 4.970 -2.614 1.00 1.76 H new ATOM 1188 N LYS A 79 16.549 4.167 -1.378 1.00 2.11 N ATOM 1189 CA LYS A 79 17.137 3.477 -0.192 1.00 2.23 C ATOM 1190 C LYS A 79 18.671 3.538 -0.273 1.00 2.59 C ATOM 1191 O LYS A 79 19.347 3.648 0.730 1.00 2.74 O ATOM 1192 CB LYS A 79 16.642 2.027 -0.273 1.00 2.27 C ATOM 1193 CG LYS A 79 15.207 1.937 0.258 1.00 2.00 C ATOM 1194 CD LYS A 79 14.936 0.514 0.763 1.00 2.15 C ATOM 1195 CE LYS A 79 13.805 0.528 1.802 1.00 1.99 C ATOM 1196 NZ LYS A 79 12.584 0.968 1.058 1.00 1.84 N ATOM 0 H LYS A 79 16.148 3.547 -2.082 1.00 2.11 H new ATOM 0 HA LYS A 79 16.843 3.941 0.750 1.00 2.23 H new ATOM 0 HB2 LYS A 79 16.680 1.677 -1.305 1.00 2.27 H new ATOM 0 HB3 LYS A 79 17.296 1.377 0.308 1.00 2.27 H new ATOM 0 HG2 LYS A 79 15.061 2.655 1.065 1.00 2.00 H new ATOM 0 HG3 LYS A 79 14.500 2.195 -0.530 1.00 2.00 H new ATOM 0 HD2 LYS A 79 14.664 -0.131 -0.073 1.00 2.15 H new ATOM 0 HD3 LYS A 79 15.841 0.098 1.205 1.00 2.15 H new ATOM 0 HE2 LYS A 79 13.663 -0.460 2.240 1.00 1.99 H new ATOM 0 HE3 LYS A 79 14.033 1.210 2.621 1.00 1.99 H new ATOM 0 HZ1 LYS A 79 11.738 0.760 1.626 1.00 1.84 H new ATOM 0 HZ2 LYS A 79 12.637 1.991 0.878 1.00 1.84 H new ATOM 0 HZ3 LYS A 79 12.527 0.459 0.153 1.00 1.84 H new ATOM 1210 N LEU A 80 19.229 3.476 -1.462 1.00 2.75 N ATOM 1211 CA LEU A 80 20.717 3.545 -1.599 1.00 3.13 C ATOM 1212 C LEU A 80 21.217 4.948 -1.229 1.00 3.19 C ATOM 1213 O LEU A 80 22.249 5.105 -0.607 1.00 3.40 O ATOM 1214 CB LEU A 80 21.014 3.235 -3.073 1.00 3.32 C ATOM 1215 CG LEU A 80 20.740 1.758 -3.364 1.00 3.38 C ATOM 1216 CD1 LEU A 80 20.711 1.536 -4.875 1.00 3.50 C ATOM 1217 CD2 LEU A 80 21.842 0.884 -2.755 1.00 3.73 C ATOM 0 H LEU A 80 18.717 3.381 -2.339 1.00 2.75 H new ATOM 0 HA LEU A 80 21.220 2.841 -0.936 1.00 3.13 H new ATOM 0 HB2 LEU A 80 20.396 3.861 -3.716 1.00 3.32 H new ATOM 0 HB3 LEU A 80 22.053 3.472 -3.301 1.00 3.32 H new ATOM 0 HG LEU A 80 19.780 1.485 -2.925 1.00 3.38 H new ATOM 0 HD11 LEU A 80 20.516 0.484 -5.085 1.00 3.50 H new ATOM 0 HD12 LEU A 80 19.924 2.146 -5.317 1.00 3.50 H new ATOM 0 HD13 LEU A 80 21.673 1.819 -5.303 1.00 3.50 H new ATOM 0 HD21 LEU A 80 21.635 -0.164 -2.969 1.00 3.73 H new ATOM 0 HD22 LEU A 80 22.805 1.159 -3.186 1.00 3.73 H new ATOM 0 HD23 LEU A 80 21.871 1.035 -1.676 1.00 3.73 H new