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= 0.502 K(o=0.93,f=-18!) USER MOD Set 1.2: A 70 LYS NZ :NH3+ 175:sc= 0.432! (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+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 LYS NZ :NH3+ -110:sc= 0.0401 (180deg=-1.43) USER MOD ----------------------------------------------------------------- ATOM 174 N VAL A 14 0.583 -21.449 -5.892 1.00 1.96 N ATOM 175 CA VAL A 14 -0.457 -20.486 -5.418 1.00 1.89 C ATOM 176 C VAL A 14 -0.052 -19.891 -4.061 1.00 1.76 C ATOM 177 O VAL A 14 -0.311 -18.735 -3.788 1.00 1.72 O ATOM 178 CB VAL A 14 -1.763 -21.289 -5.310 1.00 1.94 C ATOM 179 CG1 VAL A 14 -2.199 -21.750 -6.701 1.00 2.12 C ATOM 180 CG2 VAL A 14 -1.573 -22.514 -4.413 1.00 1.94 C ATOM 0 HA VAL A 14 -0.575 -19.647 -6.103 1.00 1.89 H new ATOM 0 HB VAL A 14 -2.527 -20.646 -4.873 1.00 1.94 H new ATOM 0 HG11 VAL A 14 -3.125 -22.319 -6.622 1.00 2.12 H new ATOM 0 HG12 VAL A 14 -2.361 -20.881 -7.338 1.00 2.12 H new ATOM 0 HG13 VAL A 14 -1.422 -22.379 -7.136 1.00 2.12 H new ATOM 0 HG21 VAL A 14 -2.510 -23.068 -4.350 1.00 1.94 H new ATOM 0 HG22 VAL A 14 -0.799 -23.156 -4.833 1.00 1.94 H new ATOM 0 HG23 VAL A 14 -1.275 -22.192 -3.415 1.00 1.94 H new ATOM 190 N VAL A 15 0.606 -20.652 -3.220 1.00 1.75 N ATOM 191 CA VAL A 15 1.043 -20.094 -1.902 1.00 1.70 C ATOM 192 C VAL A 15 2.186 -19.103 -2.131 1.00 1.73 C ATOM 193 O VAL A 15 2.220 -18.036 -1.552 1.00 1.70 O ATOM 194 CB VAL A 15 1.503 -21.301 -1.070 1.00 1.75 C ATOM 195 CG1 VAL A 15 2.360 -20.829 0.109 1.00 1.83 C ATOM 196 CG2 VAL A 15 0.279 -22.044 -0.530 1.00 1.78 C ATOM 0 H VAL A 15 0.857 -21.626 -3.387 1.00 1.75 H new ATOM 0 HA VAL A 15 0.248 -19.556 -1.387 1.00 1.70 H new ATOM 0 HB VAL A 15 2.092 -21.964 -1.704 1.00 1.75 H new ATOM 0 HG11 VAL A 15 2.682 -21.691 0.693 1.00 1.83 H new ATOM 0 HG12 VAL A 15 3.235 -20.298 -0.267 1.00 1.83 H new ATOM 0 HG13 VAL A 15 1.774 -20.161 0.740 1.00 1.83 H new ATOM 0 HG21 VAL A 15 0.604 -22.901 0.060 1.00 1.78 H new ATOM 0 HG22 VAL A 15 -0.307 -21.372 0.097 1.00 1.78 H new ATOM 0 HG23 VAL A 15 -0.334 -22.389 -1.363 1.00 1.78 H new ATOM 206 N THR A 16 3.107 -19.447 -2.992 1.00 1.84 N ATOM 207 CA THR A 16 4.250 -18.524 -3.289 1.00 1.95 C ATOM 208 C THR A 16 3.717 -17.196 -3.817 1.00 1.92 C ATOM 209 O THR A 16 4.056 -16.138 -3.317 1.00 1.92 O ATOM 210 CB THR A 16 5.097 -19.226 -4.357 1.00 2.14 C ATOM 211 OG1 THR A 16 5.653 -20.412 -3.812 1.00 2.20 O ATOM 212 CG2 THR A 16 6.230 -18.305 -4.808 1.00 2.32 C ATOM 0 H THR A 16 3.120 -20.328 -3.505 1.00 1.84 H new ATOM 0 HA THR A 16 4.840 -18.310 -2.398 1.00 1.95 H new ATOM 0 HB THR A 16 4.465 -19.470 -5.211 1.00 2.14 H new ATOM 0 HG1 THR A 16 6.193 -20.863 -4.494 1.00 2.20 H new ATOM 0 HG21 THR A 16 6.828 -18.809 -5.567 1.00 2.32 H new ATOM 0 HG22 THR A 16 5.811 -17.390 -5.226 1.00 2.32 H new ATOM 0 HG23 THR A 16 6.860 -18.058 -3.954 1.00 2.32 H new ATOM 220 N VAL A 17 2.874 -17.241 -4.814 1.00 1.92 N ATOM 221 CA VAL A 17 2.308 -15.976 -5.365 1.00 1.94 C ATOM 222 C VAL A 17 1.457 -15.278 -4.300 1.00 1.78 C ATOM 223 O VAL A 17 1.517 -14.078 -4.158 1.00 1.78 O ATOM 224 CB VAL A 17 1.464 -16.360 -6.586 1.00 2.04 C ATOM 225 CG1 VAL A 17 2.354 -17.015 -7.645 1.00 2.24 C ATOM 226 CG2 VAL A 17 0.348 -17.331 -6.196 1.00 1.97 C ATOM 0 H VAL A 17 2.554 -18.096 -5.269 1.00 1.92 H new ATOM 0 HA VAL A 17 3.095 -15.280 -5.656 1.00 1.94 H new ATOM 0 HB VAL A 17 1.014 -15.452 -6.988 1.00 2.04 H new ATOM 0 HG11 VAL A 17 1.750 -17.286 -8.511 1.00 2.24 H new ATOM 0 HG12 VAL A 17 3.132 -16.315 -7.950 1.00 2.24 H new ATOM 0 HG13 VAL A 17 2.815 -17.911 -7.229 1.00 2.24 H new ATOM 0 HG21 VAL A 17 -0.236 -17.588 -7.080 1.00 1.97 H new ATOM 0 HG22 VAL A 17 0.784 -18.236 -5.774 1.00 1.97 H new ATOM 0 HG23 VAL A 17 -0.301 -16.862 -5.456 1.00 1.97 H new ATOM 236 N ILE A 18 0.687 -16.013 -3.530 1.00 1.67 N ATOM 237 CA ILE A 18 -0.134 -15.356 -2.463 1.00 1.58 C ATOM 238 C ILE A 18 0.790 -14.702 -1.445 1.00 1.54 C ATOM 239 O ILE A 18 0.557 -13.593 -1.022 1.00 1.52 O ATOM 240 CB ILE A 18 -0.967 -16.484 -1.828 1.00 1.58 C ATOM 241 CG1 ILE A 18 -2.171 -16.804 -2.727 1.00 1.67 C ATOM 242 CG2 ILE A 18 -1.468 -16.067 -0.436 1.00 1.61 C ATOM 243 CD1 ILE A 18 -3.156 -15.629 -2.735 1.00 1.77 C ATOM 0 H ILE A 18 0.592 -17.027 -3.593 1.00 1.67 H new ATOM 0 HA ILE A 18 -0.783 -14.572 -2.853 1.00 1.58 H new ATOM 0 HB ILE A 18 -0.336 -17.367 -1.726 1.00 1.58 H new ATOM 0 HG12 ILE A 18 -1.831 -17.009 -3.742 1.00 1.67 H new ATOM 0 HG13 ILE A 18 -2.671 -17.704 -2.370 1.00 1.67 H new ATOM 0 HG21 ILE A 18 -2.055 -16.877 -0.003 1.00 1.61 H new ATOM 0 HG22 ILE A 18 -0.615 -15.852 0.208 1.00 1.61 H new ATOM 0 HG23 ILE A 18 -2.090 -15.176 -0.525 1.00 1.61 H new ATOM 0 HD11 ILE A 18 -4.004 -15.870 -3.376 1.00 1.77 H new ATOM 0 HD12 ILE A 18 -3.509 -15.443 -1.721 1.00 1.77 H new ATOM 0 HD13 ILE A 18 -2.656 -14.738 -3.114 1.00 1.77 H new ATOM 255 N VAL A 19 1.840 -15.370 -1.065 1.00 1.59 N ATOM 256 CA VAL A 19 2.788 -14.772 -0.076 1.00 1.64 C ATOM 257 C VAL A 19 3.446 -13.521 -0.665 1.00 1.71 C ATOM 258 O VAL A 19 3.556 -12.508 -0.002 1.00 1.71 O ATOM 259 CB VAL A 19 3.822 -15.865 0.224 1.00 1.76 C ATOM 260 CG1 VAL A 19 5.029 -15.261 0.946 1.00 1.92 C ATOM 261 CG2 VAL A 19 3.190 -16.931 1.121 1.00 1.77 C ATOM 0 H VAL A 19 2.087 -16.304 -1.393 1.00 1.59 H new ATOM 0 HA VAL A 19 2.284 -14.455 0.837 1.00 1.64 H new ATOM 0 HB VAL A 19 4.147 -16.312 -0.716 1.00 1.76 H new ATOM 0 HG11 VAL A 19 5.758 -16.044 1.155 1.00 1.92 H new ATOM 0 HG12 VAL A 19 5.486 -14.499 0.315 1.00 1.92 H new ATOM 0 HG13 VAL A 19 4.704 -14.809 1.883 1.00 1.92 H new ATOM 0 HG21 VAL A 19 3.924 -17.708 1.335 1.00 1.77 H new ATOM 0 HG22 VAL A 19 2.863 -16.474 2.055 1.00 1.77 H new ATOM 0 HG23 VAL A 19 2.332 -17.372 0.613 1.00 1.77 H new ATOM 271 N ILE A 20 3.868 -13.554 -1.902 1.00 1.80 N ATOM 272 CA ILE A 20 4.484 -12.330 -2.480 1.00 1.92 C ATOM 273 C ILE A 20 3.396 -11.284 -2.736 1.00 1.83 C ATOM 274 O ILE A 20 3.619 -10.102 -2.564 1.00 1.88 O ATOM 275 CB ILE A 20 5.192 -12.760 -3.774 1.00 2.10 C ATOM 276 CG1 ILE A 20 4.189 -13.333 -4.779 1.00 2.07 C ATOM 277 CG2 ILE A 20 6.249 -13.821 -3.457 1.00 2.22 C ATOM 278 CD1 ILE A 20 4.795 -13.296 -6.183 1.00 2.40 C ATOM 0 H ILE A 20 3.814 -14.360 -2.525 1.00 1.80 H new ATOM 0 HA ILE A 20 5.207 -11.873 -1.804 1.00 1.92 H new ATOM 0 HB ILE A 20 5.666 -11.882 -4.212 1.00 2.10 H new ATOM 0 HG12 ILE A 20 3.933 -14.357 -4.509 1.00 2.07 H new ATOM 0 HG13 ILE A 20 3.264 -12.756 -4.755 1.00 2.07 H new ATOM 0 HG21 ILE A 20 6.749 -14.123 -4.377 1.00 2.22 H new ATOM 0 HG22 ILE A 20 6.983 -13.408 -2.765 1.00 2.22 H new ATOM 0 HG23 ILE A 20 5.769 -14.688 -3.003 1.00 2.22 H new ATOM 0 HD11 ILE A 20 4.081 -13.704 -6.898 1.00 2.40 H new ATOM 0 HD12 ILE A 20 5.029 -12.266 -6.451 1.00 2.40 H new ATOM 0 HD13 ILE A 20 5.708 -13.892 -6.201 1.00 2.40 H new ATOM 290 N LEU A 21 2.212 -11.705 -3.111 1.00 1.74 N ATOM 291 CA LEU A 21 1.115 -10.718 -3.339 1.00 1.71 C ATOM 292 C LEU A 21 0.685 -10.112 -1.994 1.00 1.59 C ATOM 293 O LEU A 21 0.553 -8.907 -1.877 1.00 1.61 O ATOM 294 CB LEU A 21 -0.020 -11.498 -4.042 1.00 1.73 C ATOM 295 CG LEU A 21 -1.313 -11.485 -3.216 1.00 1.64 C ATOM 296 CD1 LEU A 21 -1.964 -10.103 -3.288 1.00 1.73 C ATOM 297 CD2 LEU A 21 -2.279 -12.522 -3.786 1.00 1.71 C ATOM 0 H LEU A 21 1.961 -12.681 -3.267 1.00 1.74 H new ATOM 0 HA LEU A 21 1.419 -9.878 -3.964 1.00 1.71 H new ATOM 0 HB2 LEU A 21 -0.210 -11.060 -5.022 1.00 1.73 H new ATOM 0 HB3 LEU A 21 0.295 -12.528 -4.209 1.00 1.73 H new ATOM 0 HG LEU A 21 -1.080 -11.719 -2.177 1.00 1.64 H new ATOM 0 HD11 LEU A 21 -2.881 -10.102 -2.699 1.00 1.73 H new ATOM 0 HD12 LEU A 21 -1.277 -9.356 -2.891 1.00 1.73 H new ATOM 0 HD13 LEU A 21 -2.199 -9.865 -4.325 1.00 1.73 H new ATOM 0 HD21 LEU A 21 -3.201 -12.519 -3.204 1.00 1.71 H new ATOM 0 HD22 LEU A 21 -2.504 -12.278 -4.824 1.00 1.71 H new ATOM 0 HD23 LEU A 21 -1.822 -13.510 -3.737 1.00 1.71 H new ATOM 309 N ILE A 22 0.495 -10.912 -0.963 1.00 1.51 N ATOM 310 CA ILE A 22 0.110 -10.309 0.350 1.00 1.47 C ATOM 311 C ILE A 22 1.246 -9.415 0.843 1.00 1.53 C ATOM 312 O ILE A 22 1.025 -8.343 1.367 1.00 1.54 O ATOM 313 CB ILE A 22 -0.136 -11.467 1.326 1.00 1.47 C ATOM 314 CG1 ILE A 22 1.050 -12.431 1.364 1.00 1.52 C ATOM 315 CG2 ILE A 22 -1.384 -12.234 0.906 1.00 1.49 C ATOM 316 CD1 ILE A 22 1.881 -12.180 2.623 1.00 1.60 C ATOM 0 H ILE A 22 0.588 -11.928 -0.976 1.00 1.51 H new ATOM 0 HA ILE A 22 -0.788 -9.697 0.264 1.00 1.47 H new ATOM 0 HB ILE A 22 -0.267 -11.042 2.321 1.00 1.47 H new ATOM 0 HG12 ILE A 22 0.694 -13.461 1.352 1.00 1.52 H new ATOM 0 HG13 ILE A 22 1.668 -12.297 0.476 1.00 1.52 H new ATOM 0 HG21 ILE A 22 -1.557 -13.056 1.601 1.00 1.49 H new ATOM 0 HG22 ILE A 22 -2.244 -11.564 0.916 1.00 1.49 H new ATOM 0 HG23 ILE A 22 -1.246 -12.632 -0.099 1.00 1.49 H new ATOM 0 HD11 ILE A 22 2.725 -12.869 2.645 1.00 1.60 H new ATOM 0 HD12 ILE A 22 2.250 -11.154 2.617 1.00 1.60 H new ATOM 0 HD13 ILE A 22 1.261 -12.337 3.506 1.00 1.60 H new ATOM 328 N ALA A 23 2.460 -9.854 0.659 1.00 1.63 N ATOM 329 CA ALA A 23 3.635 -9.038 1.096 1.00 1.78 C ATOM 330 C ALA A 23 3.681 -7.700 0.340 1.00 1.83 C ATOM 331 O ALA A 23 3.791 -6.652 0.951 1.00 1.86 O ATOM 332 CB ALA A 23 4.870 -9.885 0.779 1.00 1.93 C ATOM 0 H ALA A 23 2.693 -10.746 0.223 1.00 1.63 H new ATOM 0 HA ALA A 23 3.580 -8.793 2.157 1.00 1.78 H new ATOM 0 HB1 ALA A 23 5.768 -9.344 1.076 1.00 1.93 H new ATOM 0 HB2 ALA A 23 4.816 -10.826 1.326 1.00 1.93 H new ATOM 0 HB3 ALA A 23 4.906 -10.089 -0.291 1.00 1.93 H new ATOM 338 N ILE A 24 3.582 -7.709 -0.975 1.00 1.86 N ATOM 339 CA ILE A 24 3.610 -6.409 -1.717 1.00 1.96 C ATOM 340 C ILE A 24 2.386 -5.577 -1.320 1.00 1.84 C ATOM 341 O ILE A 24 2.468 -4.372 -1.170 1.00 1.91 O ATOM 342 CB ILE A 24 3.601 -6.757 -3.215 1.00 2.08 C ATOM 343 CG1 ILE A 24 2.304 -7.475 -3.602 1.00 1.97 C ATOM 344 CG2 ILE A 24 4.790 -7.660 -3.541 1.00 2.22 C ATOM 345 CD1 ILE A 24 2.173 -7.509 -5.126 1.00 2.16 C ATOM 0 H ILE A 24 3.485 -8.544 -1.552 1.00 1.86 H new ATOM 0 HA ILE A 24 4.494 -5.817 -1.481 1.00 1.96 H new ATOM 0 HB ILE A 24 3.671 -5.828 -3.781 1.00 2.08 H new ATOM 0 HG12 ILE A 24 2.305 -8.490 -3.204 1.00 1.97 H new ATOM 0 HG13 ILE A 24 1.448 -6.962 -3.164 1.00 1.97 H new ATOM 0 HG21 ILE A 24 4.781 -7.905 -4.603 1.00 2.22 H new ATOM 0 HG22 ILE A 24 5.718 -7.143 -3.296 1.00 2.22 H new ATOM 0 HG23 ILE A 24 4.721 -8.578 -2.957 1.00 2.22 H new ATOM 0 HD11 ILE A 24 1.250 -8.020 -5.401 1.00 2.16 H new ATOM 0 HD12 ILE A 24 2.152 -6.490 -5.512 1.00 2.16 H new ATOM 0 HD13 ILE A 24 3.023 -8.041 -5.552 1.00 2.16 H new ATOM 357 N ALA A 25 1.262 -6.220 -1.111 1.00 1.69 N ATOM 358 CA ALA A 25 0.040 -5.474 -0.681 1.00 1.62 C ATOM 359 C ALA A 25 0.279 -4.884 0.709 1.00 1.59 C ATOM 360 O ALA A 25 -0.010 -3.731 0.964 1.00 1.62 O ATOM 361 CB ALA A 25 -1.090 -6.512 -0.657 1.00 1.56 C ATOM 0 H ALA A 25 1.139 -7.227 -1.220 1.00 1.69 H new ATOM 0 HA ALA A 25 -0.208 -4.648 -1.348 1.00 1.62 H new ATOM 0 HB1 ALA A 25 -2.019 -6.032 -0.349 1.00 1.56 H new ATOM 0 HB2 ALA A 25 -1.214 -6.937 -1.653 1.00 1.56 H new ATOM 0 HB3 ALA A 25 -0.841 -7.305 0.048 1.00 1.56 H new ATOM 367 N ALA A 26 0.837 -5.665 1.598 1.00 1.59 N ATOM 368 CA ALA A 26 1.137 -5.152 2.968 1.00 1.65 C ATOM 369 C ALA A 26 2.161 -4.018 2.856 1.00 1.77 C ATOM 370 O ALA A 26 2.007 -2.973 3.457 1.00 1.81 O ATOM 371 CB ALA A 26 1.714 -6.346 3.734 1.00 1.71 C ATOM 0 H ALA A 26 1.098 -6.637 1.434 1.00 1.59 H new ATOM 0 HA ALA A 26 0.260 -4.754 3.478 1.00 1.65 H new ATOM 0 HB1 ALA A 26 1.958 -6.042 4.752 1.00 1.71 H new ATOM 0 HB2 ALA A 26 0.979 -7.150 3.762 1.00 1.71 H new ATOM 0 HB3 ALA A 26 2.617 -6.697 3.234 1.00 1.71 H new ATOM 377 N LEU A 27 3.186 -4.206 2.057 1.00 1.86 N ATOM 378 CA LEU A 27 4.200 -3.127 1.870 1.00 2.02 C ATOM 379 C LEU A 27 3.508 -1.892 1.273 1.00 1.98 C ATOM 380 O LEU A 27 3.705 -0.779 1.726 1.00 2.04 O ATOM 381 CB LEU A 27 5.226 -3.714 0.893 1.00 2.16 C ATOM 382 CG LEU A 27 6.118 -2.599 0.342 1.00 2.36 C ATOM 383 CD1 LEU A 27 7.583 -3.019 0.440 1.00 2.64 C ATOM 384 CD2 LEU A 27 5.762 -2.344 -1.125 1.00 2.45 C ATOM 0 H LEU A 27 3.361 -5.061 1.528 1.00 1.86 H new ATOM 0 HA LEU A 27 4.676 -2.815 2.800 1.00 2.02 H new ATOM 0 HB2 LEU A 27 5.836 -4.463 1.399 1.00 2.16 H new ATOM 0 HB3 LEU A 27 4.714 -4.220 0.075 1.00 2.16 H new ATOM 0 HG LEU A 27 5.962 -1.690 0.922 1.00 2.36 H new ATOM 0 HD11 LEU A 27 8.217 -2.224 0.047 1.00 2.64 H new ATOM 0 HD12 LEU A 27 7.839 -3.205 1.483 1.00 2.64 H new ATOM 0 HD13 LEU A 27 7.740 -3.928 -0.140 1.00 2.64 H new ATOM 0 HD21 LEU A 27 6.396 -1.550 -1.520 1.00 2.45 H new ATOM 0 HD22 LEU A 27 5.920 -3.256 -1.701 1.00 2.45 H new ATOM 0 HD23 LEU A 27 4.717 -2.044 -1.199 1.00 2.45 H new ATOM 396 N GLY A 28 2.674 -2.093 0.274 1.00 1.91 N ATOM 397 CA GLY A 28 1.938 -0.945 -0.338 1.00 1.90 C ATOM 398 C GLY A 28 1.070 -0.290 0.735 1.00 1.80 C ATOM 399 O GLY A 28 1.041 0.918 0.868 1.00 1.85 O ATOM 0 H GLY A 28 2.475 -3.004 -0.140 1.00 1.91 H new ATOM 0 HA2 GLY A 28 2.642 -0.221 -0.748 1.00 1.90 H new ATOM 0 HA3 GLY A 28 1.319 -1.291 -1.165 1.00 1.90 H new ATOM 403 N ALA A 29 0.378 -1.084 1.521 1.00 1.70 N ATOM 404 CA ALA A 29 -0.474 -0.513 2.608 1.00 1.67 C ATOM 405 C ALA A 29 0.405 0.205 3.634 1.00 1.79 C ATOM 406 O ALA A 29 0.085 1.283 4.092 1.00 1.84 O ATOM 407 CB ALA A 29 -1.186 -1.715 3.238 1.00 1.63 C ATOM 0 H ALA A 29 0.369 -2.102 1.454 1.00 1.70 H new ATOM 0 HA ALA A 29 -1.189 0.220 2.235 1.00 1.67 H new ATOM 0 HB1 ALA A 29 -1.832 -1.373 4.047 1.00 1.63 H new ATOM 0 HB2 ALA A 29 -1.788 -2.219 2.482 1.00 1.63 H new ATOM 0 HB3 ALA A 29 -0.446 -2.410 3.634 1.00 1.63 H new ATOM 413 N LEU A 30 1.523 -0.379 3.971 1.00 1.87 N ATOM 414 CA LEU A 30 2.454 0.269 4.945 1.00 2.04 C ATOM 415 C LEU A 30 2.912 1.618 4.378 1.00 2.11 C ATOM 416 O LEU A 30 2.972 2.613 5.080 1.00 2.20 O ATOM 417 CB LEU A 30 3.632 -0.701 5.079 1.00 2.16 C ATOM 418 CG LEU A 30 3.342 -1.705 6.196 1.00 2.22 C ATOM 419 CD1 LEU A 30 4.187 -2.963 5.986 1.00 2.28 C ATOM 420 CD2 LEU A 30 3.696 -1.077 7.545 1.00 2.51 C ATOM 0 H LEU A 30 1.835 -1.282 3.613 1.00 1.87 H new ATOM 0 HA LEU A 30 1.993 0.463 5.913 1.00 2.04 H new ATOM 0 HB2 LEU A 30 3.794 -1.225 4.137 1.00 2.16 H new ATOM 0 HB3 LEU A 30 4.547 -0.151 5.299 1.00 2.16 H new ATOM 0 HG LEU A 30 2.285 -1.971 6.180 1.00 2.22 H new ATOM 0 HD11 LEU A 30 3.980 -3.678 6.782 1.00 2.28 H new ATOM 0 HD12 LEU A 30 3.940 -3.411 5.023 1.00 2.28 H new ATOM 0 HD13 LEU A 30 5.244 -2.698 6.002 1.00 2.28 H new ATOM 0 HD21 LEU A 30 3.490 -1.790 8.343 1.00 2.51 H new ATOM 0 HD22 LEU A 30 4.754 -0.813 7.557 1.00 2.51 H new ATOM 0 HD23 LEU A 30 3.097 -0.179 7.697 1.00 2.51 H new ATOM 432 N ILE A 31 3.201 1.660 3.099 1.00 2.10 N ATOM 433 CA ILE A 31 3.625 2.943 2.460 1.00 2.20 C ATOM 434 C ILE A 31 2.424 3.894 2.405 1.00 2.10 C ATOM 435 O ILE A 31 2.517 5.043 2.786 1.00 2.18 O ATOM 436 CB ILE A 31 4.084 2.554 1.047 1.00 2.25 C ATOM 437 CG1 ILE A 31 5.422 1.810 1.128 1.00 2.41 C ATOM 438 CG2 ILE A 31 4.257 3.810 0.187 1.00 2.38 C ATOM 439 CD1 ILE A 31 5.718 1.145 -0.217 1.00 2.50 C ATOM 0 H ILE A 31 3.161 0.858 2.470 1.00 2.10 H new ATOM 0 HA ILE A 31 4.420 3.451 3.007 1.00 2.20 H new ATOM 0 HB ILE A 31 3.330 1.909 0.595 1.00 2.25 H new ATOM 0 HG12 ILE A 31 6.221 2.505 1.386 1.00 2.41 H new ATOM 0 HG13 ILE A 31 5.385 1.059 1.917 1.00 2.41 H new ATOM 0 HG21 ILE A 31 4.583 3.524 -0.813 1.00 2.38 H new ATOM 0 HG22 ILE A 31 3.307 4.340 0.122 1.00 2.38 H new ATOM 0 HG23 ILE A 31 5.005 4.461 0.640 1.00 2.38 H new ATOM 0 HD11 ILE A 31 6.669 0.616 -0.160 1.00 2.50 H new ATOM 0 HD12 ILE A 31 4.923 0.438 -0.456 1.00 2.50 H new ATOM 0 HD13 ILE A 31 5.773 1.906 -0.995 1.00 2.50 H new ATOM 451 N LEU A 32 1.294 3.413 1.947 1.00 1.95 N ATOM 452 CA LEU A 32 0.076 4.276 1.879 1.00 1.89 C ATOM 453 C LEU A 32 -0.280 4.798 3.279 1.00 1.92 C ATOM 454 O LEU A 32 -0.591 5.960 3.452 1.00 1.98 O ATOM 455 CB LEU A 32 -1.027 3.359 1.346 1.00 1.77 C ATOM 456 CG LEU A 32 -2.145 4.199 0.726 1.00 1.66 C ATOM 457 CD1 LEU A 32 -2.348 3.787 -0.731 1.00 1.87 C ATOM 458 CD2 LEU A 32 -3.443 3.971 1.502 1.00 1.77 C ATOM 0 H LEU A 32 1.164 2.457 1.617 1.00 1.95 H new ATOM 0 HA LEU A 32 0.220 5.150 1.243 1.00 1.89 H new ATOM 0 HB2 LEU A 32 -0.617 2.677 0.602 1.00 1.77 H new ATOM 0 HB3 LEU A 32 -1.426 2.746 2.155 1.00 1.77 H new ATOM 0 HG LEU A 32 -1.872 5.253 0.771 1.00 1.66 H new ATOM 0 HD11 LEU A 32 -3.145 4.387 -1.171 1.00 1.87 H new ATOM 0 HD12 LEU A 32 -1.424 3.948 -1.287 1.00 1.87 H new ATOM 0 HD13 LEU A 32 -2.620 2.732 -0.776 1.00 1.87 H new ATOM 0 HD21 LEU A 32 -4.240 4.569 1.061 1.00 1.77 H new ATOM 0 HD22 LEU A 32 -3.713 2.916 1.457 1.00 1.77 H new ATOM 0 HD23 LEU A 32 -3.302 4.265 2.542 1.00 1.77 H new ATOM 470 N GLY A 33 -0.221 3.948 4.277 1.00 1.93 N ATOM 471 CA GLY A 33 -0.538 4.385 5.674 1.00 2.03 C ATOM 472 C GLY A 33 0.524 5.381 6.147 1.00 2.20 C ATOM 473 O GLY A 33 0.206 6.452 6.622 1.00 2.29 O ATOM 0 H GLY A 33 0.035 2.965 4.183 1.00 1.93 H new ATOM 0 HA2 GLY A 33 -1.525 4.846 5.708 1.00 2.03 H new ATOM 0 HA3 GLY A 33 -0.566 3.522 6.340 1.00 2.03 H new ATOM 988 N GLN A 66 -12.816 -6.214 -12.010 1.00 1.77 N ATOM 989 CA GLN A 66 -12.683 -7.642 -12.450 1.00 1.74 C ATOM 990 C GLN A 66 -11.985 -7.688 -13.812 1.00 1.65 C ATOM 991 O GLN A 66 -11.036 -8.423 -14.015 1.00 1.59 O ATOM 992 CB GLN A 66 -14.118 -8.177 -12.553 1.00 1.85 C ATOM 993 CG GLN A 66 -14.103 -9.713 -12.567 1.00 1.84 C ATOM 994 CD GLN A 66 -15.303 -10.238 -13.360 1.00 1.80 C ATOM 995 OE1 GLN A 66 -15.166 -10.643 -14.498 1.00 1.77 O ATOM 996 NE2 GLN A 66 -16.482 -10.256 -12.812 1.00 1.96 N ATOM 0 HA GLN A 66 -12.091 -8.240 -11.758 1.00 1.74 H new ATOM 0 HB2 GLN A 66 -14.711 -7.818 -11.712 1.00 1.85 H new ATOM 0 HB3 GLN A 66 -14.592 -7.801 -13.460 1.00 1.85 H new ATOM 0 HG2 GLN A 66 -13.176 -10.072 -13.013 1.00 1.84 H new ATOM 0 HG3 GLN A 66 -14.135 -10.095 -11.547 1.00 1.84 H new ATOM 0 HE21 GLN A 66 -16.606 -9.918 -11.858 1.00 1.96 H new ATOM 0 HE22 GLN A 66 -17.283 -10.608 -13.336 1.00 1.96 H new ATOM 1005 N TYR A 67 -12.437 -6.884 -14.736 1.00 1.67 N ATOM 1006 CA TYR A 67 -11.795 -6.842 -16.086 1.00 1.66 C ATOM 1007 C TYR A 67 -10.407 -6.212 -15.968 1.00 1.63 C ATOM 1008 O TYR A 67 -9.444 -6.693 -16.534 1.00 1.62 O ATOM 1009 CB TYR A 67 -12.713 -5.971 -16.952 1.00 1.76 C ATOM 1010 CG TYR A 67 -13.602 -6.857 -17.790 1.00 1.75 C ATOM 1011 CD1 TYR A 67 -13.118 -7.399 -18.985 1.00 1.84 C ATOM 1012 CD2 TYR A 67 -14.909 -7.135 -17.373 1.00 1.84 C ATOM 1013 CE1 TYR A 67 -13.939 -8.224 -19.762 1.00 1.95 C ATOM 1014 CE2 TYR A 67 -15.730 -7.959 -18.152 1.00 1.97 C ATOM 1015 CZ TYR A 67 -15.245 -8.503 -19.347 1.00 1.99 C ATOM 1016 OH TYR A 67 -16.052 -9.316 -20.112 1.00 2.20 O ATOM 0 H TYR A 67 -13.227 -6.250 -14.615 1.00 1.67 H new ATOM 0 HA TYR A 67 -11.670 -7.835 -16.519 1.00 1.66 H new ATOM 0 HB2 TYR A 67 -13.320 -5.323 -16.320 1.00 1.76 H new ATOM 0 HB3 TYR A 67 -12.117 -5.323 -17.595 1.00 1.76 H new ATOM 0 HD1 TYR A 67 -12.111 -7.181 -19.308 1.00 1.84 H new ATOM 0 HD2 TYR A 67 -15.284 -6.714 -16.451 1.00 1.84 H new ATOM 0 HE1 TYR A 67 -13.564 -8.646 -20.683 1.00 1.95 H new ATOM 0 HE2 TYR A 67 -16.738 -8.175 -17.831 1.00 1.97 H new ATOM 0 HH TYR A 67 -16.927 -9.408 -19.680 1.00 2.20 H new ATOM 1026 N SER A 68 -10.308 -5.145 -15.221 1.00 1.67 N ATOM 1027 CA SER A 68 -8.987 -4.461 -15.034 1.00 1.71 C ATOM 1028 C SER A 68 -7.968 -5.419 -14.407 1.00 1.69 C ATOM 1029 O SER A 68 -6.792 -5.336 -14.682 1.00 1.75 O ATOM 1030 CB SER A 68 -9.263 -3.288 -14.093 1.00 1.77 C ATOM 1031 OG SER A 68 -10.118 -2.355 -14.744 1.00 1.91 O ATOM 0 H SER A 68 -11.089 -4.712 -14.727 1.00 1.67 H new ATOM 0 HA SER A 68 -8.568 -4.129 -15.984 1.00 1.71 H new ATOM 0 HB2 SER A 68 -9.728 -3.645 -13.174 1.00 1.77 H new ATOM 0 HB3 SER A 68 -8.327 -2.806 -13.810 1.00 1.77 H new ATOM 0 HG SER A 68 -10.299 -1.602 -14.143 1.00 1.91 H new ATOM 1037 N ALA A 69 -8.406 -6.327 -13.568 1.00 1.66 N ATOM 1038 CA ALA A 69 -7.449 -7.289 -12.937 1.00 1.68 C ATOM 1039 C ALA A 69 -7.267 -8.524 -13.828 1.00 1.60 C ATOM 1040 O ALA A 69 -6.163 -8.996 -14.042 1.00 1.63 O ATOM 1041 CB ALA A 69 -8.088 -7.671 -11.598 1.00 1.73 C ATOM 0 H ALA A 69 -9.382 -6.443 -13.294 1.00 1.66 H new ATOM 0 HA ALA A 69 -6.459 -6.854 -12.801 1.00 1.68 H new ATOM 0 HB1 ALA A 69 -7.443 -8.377 -11.075 1.00 1.73 H new ATOM 0 HB2 ALA A 69 -8.217 -6.777 -10.988 1.00 1.73 H new ATOM 0 HB3 ALA A 69 -9.059 -8.132 -11.777 1.00 1.73 H new ATOM 1047 N LYS A 70 -8.345 -9.047 -14.349 1.00 1.54 N ATOM 1048 CA LYS A 70 -8.247 -10.257 -15.228 1.00 1.49 C ATOM 1049 C LYS A 70 -7.491 -9.936 -16.524 1.00 1.50 C ATOM 1050 O LYS A 70 -6.757 -10.758 -17.031 1.00 1.49 O ATOM 1051 CB LYS A 70 -9.700 -10.689 -15.507 1.00 1.50 C ATOM 1052 CG LYS A 70 -10.206 -10.081 -16.823 1.00 1.51 C ATOM 1053 CD LYS A 70 -11.583 -10.660 -17.164 1.00 1.57 C ATOM 1054 CE LYS A 70 -12.564 -10.365 -16.028 1.00 1.72 C ATOM 1055 NZ LYS A 70 -13.851 -10.981 -16.458 1.00 1.59 N ATOM 0 H LYS A 70 -9.290 -8.691 -14.206 1.00 1.54 H new ATOM 0 HA LYS A 70 -7.685 -11.059 -14.749 1.00 1.49 H new ATOM 0 HB2 LYS A 70 -9.758 -11.776 -15.558 1.00 1.50 H new ATOM 0 HB3 LYS A 70 -10.342 -10.374 -14.685 1.00 1.50 H new ATOM 0 HG2 LYS A 70 -10.269 -8.997 -16.733 1.00 1.51 H new ATOM 0 HG3 LYS A 70 -9.502 -10.294 -17.627 1.00 1.51 H new ATOM 0 HD2 LYS A 70 -11.949 -10.227 -18.095 1.00 1.57 H new ATOM 0 HD3 LYS A 70 -11.507 -11.736 -17.321 1.00 1.57 H new ATOM 0 HE2 LYS A 70 -12.217 -10.792 -15.087 1.00 1.72 H new ATOM 0 HE3 LYS A 70 -12.674 -9.292 -15.870 1.00 1.72 H new ATOM 0 HZ1 LYS A 70 -14.550 -10.894 -15.693 1.00 1.59 H new ATOM 0 HZ2 LYS A 70 -14.203 -10.493 -17.306 1.00 1.59 H new ATOM 0 HZ3 LYS A 70 -13.699 -11.987 -16.675 1.00 1.59 H new ATOM 1069 N GLY A 71 -7.661 -8.750 -17.055 1.00 1.56 N ATOM 1070 CA GLY A 71 -6.947 -8.370 -18.319 1.00 1.63 C ATOM 1071 C GLY A 71 -5.456 -8.692 -18.187 1.00 1.68 C ATOM 1072 O GLY A 71 -4.941 -9.527 -18.908 1.00 1.69 O ATOM 0 H GLY A 71 -8.265 -8.025 -16.668 1.00 1.56 H new ATOM 0 HA2 GLY A 71 -7.372 -8.911 -19.165 1.00 1.63 H new ATOM 0 HA3 GLY A 71 -7.083 -7.307 -18.519 1.00 1.63 H new ATOM 1076 N PRO A 72 -4.808 -8.034 -17.252 1.00 1.74 N ATOM 1077 CA PRO A 72 -3.364 -8.281 -17.017 1.00 1.84 C ATOM 1078 C PRO A 72 -3.146 -9.703 -16.480 1.00 1.77 C ATOM 1079 O PRO A 72 -2.149 -10.334 -16.790 1.00 1.84 O ATOM 1080 CB PRO A 72 -2.977 -7.218 -15.989 1.00 1.94 C ATOM 1081 CG PRO A 72 -4.257 -6.874 -15.302 1.00 1.85 C ATOM 1082 CD PRO A 72 -5.344 -7.020 -16.333 1.00 1.76 C ATOM 0 HA PRO A 72 -2.759 -8.214 -17.921 1.00 1.84 H new ATOM 0 HB2 PRO A 72 -2.239 -7.599 -15.284 1.00 1.94 H new ATOM 0 HB3 PRO A 72 -2.538 -6.344 -16.469 1.00 1.94 H new ATOM 0 HG2 PRO A 72 -4.434 -7.537 -14.455 1.00 1.85 H new ATOM 0 HG3 PRO A 72 -4.227 -5.857 -14.911 1.00 1.85 H new ATOM 0 HD2 PRO A 72 -6.283 -7.342 -15.884 1.00 1.76 H new ATOM 0 HD3 PRO A 72 -5.541 -6.078 -16.845 1.00 1.76 H new ATOM 1090 N CYS A 73 -4.067 -10.223 -15.698 1.00 1.67 N ATOM 1091 CA CYS A 73 -3.906 -11.617 -15.171 1.00 1.63 C ATOM 1092 C CYS A 73 -4.004 -12.625 -16.321 1.00 1.56 C ATOM 1093 O CYS A 73 -3.177 -13.510 -16.458 1.00 1.59 O ATOM 1094 CB CYS A 73 -5.054 -11.816 -14.175 1.00 1.60 C ATOM 1095 SG CYS A 73 -4.749 -13.303 -13.190 1.00 1.85 S ATOM 0 H CYS A 73 -4.918 -9.744 -15.404 1.00 1.67 H new ATOM 0 HA CYS A 73 -2.937 -11.767 -14.695 1.00 1.63 H new ATOM 0 HB2 CYS A 73 -5.139 -10.946 -13.523 1.00 1.60 H new ATOM 0 HB3 CYS A 73 -6.000 -11.908 -14.708 1.00 1.60 H new ATOM 0 HG CYS A 73 -5.722 -13.470 -12.344 1.00 1.85 H new ATOM 1101 N VAL A 74 -4.996 -12.478 -17.158 1.00 1.51 N ATOM 1102 CA VAL A 74 -5.153 -13.405 -18.322 1.00 1.48 C ATOM 1103 C VAL A 74 -3.992 -13.200 -19.290 1.00 1.59 C ATOM 1104 O VAL A 74 -3.377 -14.148 -19.737 1.00 1.62 O ATOM 1105 CB VAL A 74 -6.496 -13.037 -18.972 1.00 1.46 C ATOM 1106 CG1 VAL A 74 -6.608 -13.696 -20.350 1.00 1.55 C ATOM 1107 CG2 VAL A 74 -7.643 -13.534 -18.090 1.00 1.42 C ATOM 0 H VAL A 74 -5.709 -11.752 -17.087 1.00 1.51 H new ATOM 0 HA VAL A 74 -5.145 -14.454 -18.027 1.00 1.48 H new ATOM 0 HB VAL A 74 -6.552 -11.954 -19.081 1.00 1.46 H new ATOM 0 HG11 VAL A 74 -7.563 -13.430 -20.804 1.00 1.55 H new ATOM 0 HG12 VAL A 74 -5.794 -13.349 -20.987 1.00 1.55 H new ATOM 0 HG13 VAL A 74 -6.547 -14.779 -20.242 1.00 1.55 H new ATOM 0 HG21 VAL A 74 -8.596 -13.273 -18.551 1.00 1.42 H new ATOM 0 HG22 VAL A 74 -7.576 -14.617 -17.982 1.00 1.42 H new ATOM 0 HG23 VAL A 74 -7.575 -13.067 -17.108 1.00 1.42 H new ATOM 1117 N GLU A 75 -3.676 -11.965 -19.595 1.00 1.69 N ATOM 1118 CA GLU A 75 -2.529 -11.681 -20.518 1.00 1.85 C ATOM 1119 C GLU A 75 -1.263 -12.358 -19.982 1.00 1.90 C ATOM 1120 O GLU A 75 -0.507 -12.963 -20.720 1.00 1.97 O ATOM 1121 CB GLU A 75 -2.375 -10.157 -20.516 1.00 1.97 C ATOM 1122 CG GLU A 75 -1.464 -9.724 -21.678 1.00 2.12 C ATOM 1123 CD GLU A 75 -0.054 -9.418 -21.165 1.00 2.11 C ATOM 1124 OE1 GLU A 75 0.061 -8.709 -20.179 1.00 2.25 O ATOM 1125 OE2 GLU A 75 0.891 -9.898 -21.767 1.00 2.15 O ATOM 0 H GLU A 75 -4.162 -11.140 -19.245 1.00 1.69 H new ATOM 0 HA GLU A 75 -2.698 -12.060 -21.526 1.00 1.85 H new ATOM 0 HB2 GLU A 75 -3.352 -9.683 -20.612 1.00 1.97 H new ATOM 0 HB3 GLU A 75 -1.952 -9.826 -19.567 1.00 1.97 H new ATOM 0 HG2 GLU A 75 -1.421 -10.513 -22.429 1.00 2.12 H new ATOM 0 HG3 GLU A 75 -1.880 -8.842 -22.166 1.00 2.12 H new ATOM 1132 N ARG A 76 -1.055 -12.277 -18.692 1.00 1.88 N ATOM 1133 CA ARG A 76 0.139 -12.927 -18.065 1.00 1.96 C ATOM 1134 C ARG A 76 0.075 -14.439 -18.273 1.00 1.85 C ATOM 1135 O ARG A 76 0.990 -15.047 -18.784 1.00 1.96 O ATOM 1136 CB ARG A 76 0.032 -12.612 -16.570 1.00 1.97 C ATOM 1137 CG ARG A 76 1.202 -11.730 -16.139 1.00 2.21 C ATOM 1138 CD ARG A 76 0.659 -10.552 -15.325 1.00 2.30 C ATOM 1139 NE ARG A 76 1.269 -9.331 -15.940 1.00 2.45 N ATOM 1140 CZ ARG A 76 1.109 -9.085 -17.209 1.00 2.37 C ATOM 1141 NH1 ARG A 76 -0.055 -9.211 -17.760 1.00 2.18 N ATOM 1142 NH2 ARG A 76 2.124 -8.741 -17.937 1.00 2.67 N ATOM 0 H ARG A 76 -1.666 -11.785 -18.040 1.00 1.88 H new ATOM 0 HA ARG A 76 1.073 -12.568 -18.497 1.00 1.96 H new ATOM 0 HB2 ARG A 76 -0.911 -12.107 -16.363 1.00 1.97 H new ATOM 0 HB3 ARG A 76 0.031 -13.537 -15.994 1.00 1.97 H new ATOM 0 HG2 ARG A 76 1.909 -12.306 -15.543 1.00 2.21 H new ATOM 0 HG3 ARG A 76 1.743 -11.367 -17.013 1.00 2.21 H new ATOM 0 HD2 ARG A 76 -0.429 -10.512 -15.369 1.00 2.30 H new ATOM 0 HD3 ARG A 76 0.933 -10.641 -14.274 1.00 2.30 H new ATOM 0 HE ARG A 76 1.812 -8.689 -15.363 1.00 2.45 H new ATOM 0 HH11 ARG A 76 -0.855 -9.505 -17.200 1.00 2.18 H new ATOM 0 HH12 ARG A 76 -0.172 -9.016 -18.754 1.00 2.18 H new ATOM 0 HH21 ARG A 76 3.050 -8.663 -17.517 1.00 2.67 H new ATOM 0 HH22 ARG A 76 1.997 -8.549 -18.931 1.00 2.67 H new ATOM 1156 N LYS A 77 -1.010 -15.040 -17.864 1.00 1.66 N ATOM 1157 CA LYS A 77 -1.166 -16.522 -18.017 1.00 1.57 C ATOM 1158 C LYS A 77 -1.057 -16.934 -19.487 1.00 1.59 C ATOM 1159 O LYS A 77 -0.296 -17.817 -19.840 1.00 1.66 O ATOM 1160 CB LYS A 77 -2.564 -16.828 -17.471 1.00 1.40 C ATOM 1161 CG LYS A 77 -2.438 -17.459 -16.085 1.00 1.46 C ATOM 1162 CD LYS A 77 -2.115 -18.946 -16.237 1.00 1.46 C ATOM 1163 CE LYS A 77 -3.374 -19.694 -16.678 1.00 1.45 C ATOM 1164 NZ LYS A 77 -3.711 -20.574 -15.531 1.00 1.28 N ATOM 0 H LYS A 77 -1.802 -14.568 -17.427 1.00 1.66 H new ATOM 0 HA LYS A 77 -0.388 -17.071 -17.487 1.00 1.57 H new ATOM 0 HB2 LYS A 77 -3.153 -15.913 -17.414 1.00 1.40 H new ATOM 0 HB3 LYS A 77 -3.090 -17.504 -18.145 1.00 1.40 H new ATOM 0 HG2 LYS A 77 -1.654 -16.961 -15.515 1.00 1.46 H new ATOM 0 HG3 LYS A 77 -3.366 -17.331 -15.528 1.00 1.46 H new ATOM 0 HD2 LYS A 77 -1.320 -19.084 -16.970 1.00 1.46 H new ATOM 0 HD3 LYS A 77 -1.751 -19.349 -15.292 1.00 1.46 H new ATOM 0 HE2 LYS A 77 -4.188 -19.003 -16.900 1.00 1.45 H new ATOM 0 HE3 LYS A 77 -3.193 -20.274 -17.583 1.00 1.45 H new ATOM 0 HZ1 LYS A 77 -4.566 -21.123 -15.754 1.00 1.28 H new ATOM 0 HZ2 LYS A 77 -2.920 -21.224 -15.348 1.00 1.28 H new ATOM 0 HZ3 LYS A 77 -3.884 -19.992 -14.686 1.00 1.28 H new ATOM 1178 N ALA A 78 -1.814 -16.296 -20.337 1.00 1.59 N ATOM 1179 CA ALA A 78 -1.776 -16.631 -21.797 1.00 1.68 C ATOM 1180 C ALA A 78 -0.355 -16.490 -22.347 1.00 1.88 C ATOM 1181 O ALA A 78 0.144 -17.365 -23.031 1.00 1.96 O ATOM 1182 CB ALA A 78 -2.715 -15.624 -22.467 1.00 1.72 C ATOM 0 H ALA A 78 -2.463 -15.551 -20.085 1.00 1.59 H new ATOM 0 HA ALA A 78 -2.083 -17.660 -21.985 1.00 1.68 H new ATOM 0 HB1 ALA A 78 -2.739 -15.808 -23.541 1.00 1.72 H new ATOM 0 HB2 ALA A 78 -3.719 -15.735 -22.058 1.00 1.72 H new ATOM 0 HB3 ALA A 78 -2.356 -14.612 -22.280 1.00 1.72 H new ATOM 1188 N LYS A 79 0.301 -15.405 -22.045 1.00 1.99 N ATOM 1189 CA LYS A 79 1.694 -15.218 -22.550 1.00 2.21 C ATOM 1190 C LYS A 79 2.645 -16.190 -21.834 1.00 2.22 C ATOM 1191 O LYS A 79 3.536 -16.752 -22.445 1.00 2.35 O ATOM 1192 CB LYS A 79 2.040 -13.741 -22.287 1.00 2.34 C ATOM 1193 CG LYS A 79 2.759 -13.562 -20.944 1.00 2.37 C ATOM 1194 CD LYS A 79 2.940 -12.067 -20.658 1.00 2.44 C ATOM 1195 CE LYS A 79 3.853 -11.436 -21.719 1.00 2.58 C ATOM 1196 NZ LYS A 79 2.934 -10.837 -22.739 1.00 2.58 N ATOM 0 H LYS A 79 -0.062 -14.642 -21.474 1.00 1.99 H new ATOM 0 HA LYS A 79 1.791 -15.438 -23.613 1.00 2.21 H new ATOM 0 HB2 LYS A 79 2.672 -13.365 -23.092 1.00 2.34 H new ATOM 0 HB3 LYS A 79 1.127 -13.146 -22.294 1.00 2.34 H new ATOM 0 HG2 LYS A 79 2.183 -14.029 -20.145 1.00 2.37 H new ATOM 0 HG3 LYS A 79 3.729 -14.059 -20.969 1.00 2.37 H new ATOM 0 HD2 LYS A 79 1.971 -11.568 -20.658 1.00 2.44 H new ATOM 0 HD3 LYS A 79 3.371 -11.928 -19.666 1.00 2.44 H new ATOM 0 HE2 LYS A 79 4.498 -10.676 -21.279 1.00 2.58 H new ATOM 0 HE3 LYS A 79 4.504 -12.184 -22.170 1.00 2.58 H new ATOM 0 HZ1 LYS A 79 2.989 -11.386 -23.621 1.00 2.58 H new ATOM 0 HZ2 LYS A 79 1.958 -10.855 -22.380 1.00 2.58 H new ATOM 0 HZ3 LYS A 79 3.216 -9.853 -22.925 1.00 2.58 H new ATOM 1210 N LEU A 80 2.441 -16.418 -20.555 1.00 2.11 N ATOM 1211 CA LEU A 80 3.311 -17.380 -19.811 1.00 2.14 C ATOM 1212 C LEU A 80 3.155 -18.777 -20.414 1.00 2.09 C ATOM 1213 O LEU A 80 4.111 -19.507 -20.574 1.00 2.22 O ATOM 1214 CB LEU A 80 2.806 -17.350 -18.366 1.00 2.02 C ATOM 1215 CG LEU A 80 3.713 -18.218 -17.489 1.00 2.10 C ATOM 1216 CD1 LEU A 80 4.586 -17.317 -16.619 1.00 2.41 C ATOM 1217 CD2 LEU A 80 2.857 -19.113 -16.593 1.00 2.06 C ATOM 0 H LEU A 80 1.709 -15.978 -19.997 1.00 2.11 H new ATOM 0 HA LEU A 80 4.368 -17.119 -19.865 1.00 2.14 H new ATOM 0 HB2 LEU A 80 2.796 -16.325 -17.994 1.00 2.02 H new ATOM 0 HB3 LEU A 80 1.780 -17.716 -18.321 1.00 2.02 H new ATOM 0 HG LEU A 80 4.344 -18.840 -18.124 1.00 2.10 H new ATOM 0 HD11 LEU A 80 5.233 -17.932 -15.993 1.00 2.41 H new ATOM 0 HD12 LEU A 80 5.198 -16.678 -17.256 1.00 2.41 H new ATOM 0 HD13 LEU A 80 3.951 -16.697 -15.986 1.00 2.41 H new ATOM 0 HD21 LEU A 80 3.505 -19.730 -15.970 1.00 2.06 H new ATOM 0 HD22 LEU A 80 2.225 -18.493 -15.957 1.00 2.06 H new ATOM 0 HD23 LEU A 80 2.231 -19.755 -17.212 1.00 2.06 H new