USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 4 CYS SG : rot 177:sc= -0.906 USER MOD Set 1.2: A 9 CYS SG : rot -151:sc= -1.25! USER MOD Set 1.3: A 22 HIS : no HE2:sc= -9.02! C(o=-15!,f=-13!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -4.26 K(o=-15,f=-17!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0517 USER MOD Single : A 8 CYS SG : rot -22:sc= 0.692 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.231 K(o=-0.23,f=-4.3!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 98:sc= 0.315 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N GLN A 3 25.307 0.939 -4.666 1.00 0.00 N ATOM 22 CA GLN A 3 24.286 1.867 -5.233 1.00 0.00 C ATOM 23 C GLN A 3 22.881 1.370 -4.876 1.00 0.00 C ATOM 24 O GLN A 3 22.662 0.187 -4.707 1.00 0.00 O ATOM 25 CB GLN A 3 24.504 1.822 -6.746 1.00 0.00 C ATOM 26 CG GLN A 3 23.375 2.579 -7.447 1.00 0.00 C ATOM 27 CD GLN A 3 23.957 3.439 -8.571 1.00 0.00 C ATOM 28 OE1 GLN A 3 24.309 4.582 -8.358 1.00 0.00 O ATOM 29 NE2 GLN A 3 24.074 2.933 -9.769 1.00 0.00 N ATOM 0 HA GLN A 3 24.379 2.880 -4.842 1.00 0.00 H new ATOM 0 HB2 GLN A 3 25.466 2.267 -6.999 1.00 0.00 H new ATOM 0 HB3 GLN A 3 24.531 0.788 -7.090 1.00 0.00 H new ATOM 0 HG2 GLN A 3 22.648 1.875 -7.853 1.00 0.00 H new ATOM 0 HG3 GLN A 3 22.845 3.207 -6.731 1.00 0.00 H new ATOM 0 HE21 GLN A 3 23.779 1.973 -9.948 1.00 0.00 H new ATOM 0 HE22 GLN A 3 24.461 3.497 -10.525 1.00 0.00 H new ATOM 38 N CYS A 4 21.924 2.250 -4.771 1.00 0.00 N ATOM 39 CA CYS A 4 20.542 1.796 -4.440 1.00 0.00 C ATOM 40 C CYS A 4 19.722 1.617 -5.719 1.00 0.00 C ATOM 41 O CYS A 4 20.081 2.101 -6.774 1.00 0.00 O ATOM 42 CB CYS A 4 19.936 2.906 -3.583 1.00 0.00 C ATOM 43 SG CYS A 4 18.280 2.403 -3.052 1.00 0.00 S ATOM 0 H CYS A 4 22.036 3.256 -4.899 1.00 0.00 H new ATOM 0 HA CYS A 4 20.549 0.838 -3.919 1.00 0.00 H new ATOM 0 HB2 CYS A 4 20.567 3.099 -2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 4 19.883 3.834 -4.152 1.00 0.00 H new ATOM 0 HG CYS A 4 17.780 3.313 -2.269 1.00 0.00 H new ATOM 48 N THR A 5 18.616 0.934 -5.625 1.00 0.00 N ATOM 49 CA THR A 5 17.757 0.728 -6.825 1.00 0.00 C ATOM 50 C THR A 5 16.357 0.311 -6.381 1.00 0.00 C ATOM 51 O THR A 5 15.704 -0.498 -7.009 1.00 0.00 O ATOM 52 CB THR A 5 18.433 -0.390 -7.621 1.00 0.00 C ATOM 53 OG1 THR A 5 19.355 -1.073 -6.783 1.00 0.00 O ATOM 54 CG2 THR A 5 19.174 0.209 -8.817 1.00 0.00 C ATOM 0 H THR A 5 18.268 0.508 -4.766 1.00 0.00 H new ATOM 0 HA THR A 5 17.651 1.631 -7.426 1.00 0.00 H new ATOM 0 HB THR A 5 17.678 -1.090 -7.979 1.00 0.00 H new ATOM 0 HG1 THR A 5 19.788 -1.791 -7.290 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.655 -0.588 -9.383 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.466 0.733 -9.459 1.00 0.00 H new ATOM 0 HG23 THR A 5 19.930 0.910 -8.463 1.00 0.00 H new ATOM 62 N PHE A 6 15.904 0.857 -5.290 1.00 0.00 N ATOM 63 CA PHE A 6 14.556 0.502 -4.774 1.00 0.00 C ATOM 64 C PHE A 6 13.726 1.757 -4.509 1.00 0.00 C ATOM 65 O PHE A 6 14.236 2.775 -4.087 1.00 0.00 O ATOM 66 CB PHE A 6 14.831 -0.218 -3.460 1.00 0.00 C ATOM 67 CG PHE A 6 13.528 -0.455 -2.736 1.00 0.00 C ATOM 68 CD1 PHE A 6 12.988 0.549 -1.920 1.00 0.00 C ATOM 69 CD2 PHE A 6 12.859 -1.676 -2.878 1.00 0.00 C ATOM 70 CE1 PHE A 6 11.780 0.329 -1.248 1.00 0.00 C ATOM 71 CE2 PHE A 6 11.650 -1.895 -2.206 1.00 0.00 C ATOM 72 CZ PHE A 6 11.111 -0.892 -1.391 1.00 0.00 C ATOM 0 H PHE A 6 16.414 1.539 -4.729 1.00 0.00 H new ATOM 0 HA PHE A 6 13.995 -0.104 -5.485 1.00 0.00 H new ATOM 0 HB2 PHE A 6 15.332 -1.167 -3.651 1.00 0.00 H new ATOM 0 HB3 PHE A 6 15.501 0.377 -2.840 1.00 0.00 H new ATOM 0 HD1 PHE A 6 13.504 1.492 -1.810 1.00 0.00 H new ATOM 0 HD2 PHE A 6 13.275 -2.450 -3.506 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.364 1.102 -0.619 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.134 -2.837 -2.316 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.179 -1.061 -0.873 1.00 0.00 H new ATOM 96 N CYS A 8 11.704 5.258 -4.615 1.00 0.00 N ATOM 97 CA CYS A 8 12.234 6.543 -5.140 1.00 0.00 C ATOM 98 C CYS A 8 13.525 6.882 -4.394 1.00 0.00 C ATOM 99 O CYS A 8 14.264 7.769 -4.772 1.00 0.00 O ATOM 100 CB CYS A 8 11.149 7.579 -4.844 1.00 0.00 C ATOM 101 SG CYS A 8 10.024 6.931 -3.583 1.00 0.00 S ATOM 0 HA CYS A 8 12.462 6.508 -6.205 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.603 8.508 -4.499 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.596 7.813 -5.754 1.00 0.00 H new ATOM 0 HG CYS A 8 10.096 5.633 -3.563 1.00 0.00 H new ATOM 105 N CYS A 9 13.805 6.163 -3.336 1.00 0.00 N ATOM 106 CA CYS A 9 15.048 6.418 -2.564 1.00 0.00 C ATOM 107 C CYS A 9 16.243 6.361 -3.507 1.00 0.00 C ATOM 108 O CYS A 9 16.961 7.326 -3.680 1.00 0.00 O ATOM 109 CB CYS A 9 15.116 5.277 -1.542 1.00 0.00 C ATOM 110 SG CYS A 9 16.791 5.165 -0.858 1.00 0.00 S ATOM 0 H CYS A 9 13.220 5.408 -2.976 1.00 0.00 H new ATOM 0 HA CYS A 9 15.056 7.395 -2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 9 14.397 5.450 -0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.843 4.334 -2.017 1.00 0.00 H new ATOM 0 HG CYS A 9 17.037 3.936 -0.511 1.00 0.00 H new ATOM 115 N GLY A 10 16.446 5.228 -4.123 1.00 0.00 N ATOM 116 CA GLY A 10 17.590 5.079 -5.072 1.00 0.00 C ATOM 117 C GLY A 10 18.813 5.839 -4.546 1.00 0.00 C ATOM 118 O GLY A 10 19.450 6.582 -5.266 1.00 0.00 O ATOM 0 H GLY A 10 15.868 4.395 -4.010 1.00 0.00 H new ATOM 0 HA2 GLY A 10 17.834 4.024 -5.197 1.00 0.00 H new ATOM 0 HA3 GLY A 10 17.310 5.460 -6.054 1.00 0.00 H new ATOM 122 N LYS A 11 19.148 5.658 -3.296 1.00 0.00 N ATOM 123 CA LYS A 11 20.331 6.369 -2.728 1.00 0.00 C ATOM 124 C LYS A 11 21.630 5.752 -3.253 1.00 0.00 C ATOM 125 O LYS A 11 21.623 4.892 -4.110 1.00 0.00 O ATOM 126 CB LYS A 11 20.220 6.173 -1.216 1.00 0.00 C ATOM 127 CG LYS A 11 20.744 7.419 -0.499 1.00 0.00 C ATOM 128 CD LYS A 11 21.917 7.034 0.404 1.00 0.00 C ATOM 129 CE LYS A 11 22.481 8.290 1.073 1.00 0.00 C ATOM 130 NZ LYS A 11 23.917 8.324 0.678 1.00 0.00 N ATOM 0 H LYS A 11 18.654 5.049 -2.644 1.00 0.00 H new ATOM 0 HA LYS A 11 20.348 7.423 -3.006 1.00 0.00 H new ATOM 0 HB2 LYS A 11 19.182 5.990 -0.938 1.00 0.00 H new ATOM 0 HB3 LYS A 11 20.791 5.297 -0.909 1.00 0.00 H new ATOM 0 HG2 LYS A 11 21.062 8.164 -1.228 1.00 0.00 H new ATOM 0 HG3 LYS A 11 19.949 7.872 0.093 1.00 0.00 H new ATOM 0 HD2 LYS A 11 21.588 6.322 1.161 1.00 0.00 H new ATOM 0 HD3 LYS A 11 22.693 6.541 -0.181 1.00 0.00 H new ATOM 0 HE2 LYS A 11 21.958 9.185 0.737 1.00 0.00 H new ATOM 0 HE3 LYS A 11 22.370 8.244 2.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 24.373 9.159 1.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 24.391 7.463 1.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.991 8.375 -0.358 1.00 0.00 H new ATOM 144 N ARG A 12 22.747 6.188 -2.745 1.00 0.00 N ATOM 145 CA ARG A 12 24.049 5.629 -3.212 1.00 0.00 C ATOM 146 C ARG A 12 24.711 4.826 -2.089 1.00 0.00 C ATOM 147 O ARG A 12 24.648 5.192 -0.932 1.00 0.00 O ATOM 148 CB ARG A 12 24.897 6.850 -3.572 1.00 0.00 C ATOM 149 CG ARG A 12 26.307 6.397 -3.958 1.00 0.00 C ATOM 150 CD ARG A 12 27.063 7.567 -4.592 1.00 0.00 C ATOM 151 NE ARG A 12 27.306 8.518 -3.472 1.00 0.00 N ATOM 152 CZ ARG A 12 28.404 8.434 -2.771 1.00 0.00 C ATOM 153 NH1 ARG A 12 29.131 7.351 -2.826 1.00 0.00 N ATOM 154 NH2 ARG A 12 28.775 9.431 -2.016 1.00 0.00 N ATOM 0 H ARG A 12 22.817 6.908 -2.026 1.00 0.00 H new ATOM 0 HA ARG A 12 23.930 4.952 -4.058 1.00 0.00 H new ATOM 0 HB2 ARG A 12 24.439 7.393 -4.399 1.00 0.00 H new ATOM 0 HB3 ARG A 12 24.943 7.536 -2.726 1.00 0.00 H new ATOM 0 HG2 ARG A 12 26.840 6.041 -3.077 1.00 0.00 H new ATOM 0 HG3 ARG A 12 26.254 5.563 -4.657 1.00 0.00 H new ATOM 0 HD2 ARG A 12 28.000 7.236 -5.039 1.00 0.00 H new ATOM 0 HD3 ARG A 12 26.478 8.032 -5.385 1.00 0.00 H new ATOM 0 HE ARG A 12 26.614 9.235 -3.253 1.00 0.00 H new ATOM 0 HH11 ARG A 12 28.841 6.571 -3.416 1.00 0.00 H new ATOM 0 HH12 ARG A 12 29.989 7.284 -2.279 1.00 0.00 H new ATOM 0 HH21 ARG A 12 28.207 10.277 -1.973 1.00 0.00 H new ATOM 0 HH22 ARG A 12 29.633 9.364 -1.469 1.00 0.00 H new ATOM 168 N PHE A 13 25.348 3.734 -2.418 1.00 0.00 N ATOM 169 CA PHE A 13 26.012 2.916 -1.365 1.00 0.00 C ATOM 170 C PHE A 13 27.532 3.049 -1.470 1.00 0.00 C ATOM 171 O PHE A 13 28.083 3.171 -2.546 1.00 0.00 O ATOM 172 CB PHE A 13 25.579 1.475 -1.635 1.00 0.00 C ATOM 173 CG PHE A 13 24.071 1.380 -1.622 1.00 0.00 C ATOM 174 CD1 PHE A 13 23.308 2.376 -0.999 1.00 0.00 C ATOM 175 CD2 PHE A 13 23.435 0.289 -2.227 1.00 0.00 C ATOM 176 CE1 PHE A 13 21.913 2.281 -0.984 1.00 0.00 C ATOM 177 CE2 PHE A 13 22.040 0.193 -2.209 1.00 0.00 C ATOM 178 CZ PHE A 13 21.278 1.189 -1.589 1.00 0.00 C ATOM 0 H PHE A 13 25.437 3.375 -3.368 1.00 0.00 H new ATOM 0 HA PHE A 13 25.733 3.239 -0.362 1.00 0.00 H new ATOM 0 HB2 PHE A 13 25.965 1.145 -2.600 1.00 0.00 H new ATOM 0 HB3 PHE A 13 26.000 0.812 -0.880 1.00 0.00 H new ATOM 0 HD1 PHE A 13 23.797 3.217 -0.530 1.00 0.00 H new ATOM 0 HD2 PHE A 13 24.022 -0.479 -2.708 1.00 0.00 H new ATOM 0 HE1 PHE A 13 21.325 3.050 -0.506 1.00 0.00 H new ATOM 0 HE2 PHE A 13 21.551 -0.650 -2.674 1.00 0.00 H new ATOM 0 HZ PHE A 13 20.201 1.116 -1.577 1.00 0.00 H new ATOM 188 N SER A 14 28.213 3.025 -0.360 1.00 0.00 N ATOM 189 CA SER A 14 29.699 3.145 -0.391 1.00 0.00 C ATOM 190 C SER A 14 30.334 1.752 -0.391 1.00 0.00 C ATOM 191 O SER A 14 30.985 1.355 -1.338 1.00 0.00 O ATOM 192 CB SER A 14 30.062 3.900 0.887 1.00 0.00 C ATOM 193 OG SER A 14 29.536 5.218 0.819 1.00 0.00 O ATOM 0 H SER A 14 27.805 2.927 0.570 1.00 0.00 H new ATOM 0 HA SER A 14 30.057 3.661 -1.282 1.00 0.00 H new ATOM 0 HB2 SER A 14 29.660 3.380 1.757 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.145 3.934 1.008 1.00 0.00 H new ATOM 0 HG SER A 14 29.766 5.705 1.638 1.00 0.00 H new ATOM 199 N LEU A 15 30.144 1.006 0.662 1.00 0.00 N ATOM 200 CA LEU A 15 30.730 -0.364 0.723 1.00 0.00 C ATOM 201 C LEU A 15 29.697 -1.349 1.276 1.00 0.00 C ATOM 202 O LEU A 15 28.574 -0.987 1.565 1.00 0.00 O ATOM 203 CB LEU A 15 31.925 -0.245 1.670 1.00 0.00 C ATOM 204 CG LEU A 15 31.435 0.113 3.073 1.00 0.00 C ATOM 205 CD1 LEU A 15 32.289 -0.613 4.114 1.00 0.00 C ATOM 206 CD2 LEU A 15 31.552 1.624 3.284 1.00 0.00 C ATOM 0 H LEU A 15 29.608 1.285 1.484 1.00 0.00 H new ATOM 0 HA LEU A 15 31.029 -0.733 -0.258 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.476 -1.185 1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.613 0.519 1.309 1.00 0.00 H new ATOM 0 HG LEU A 15 30.394 -0.191 3.181 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.939 -0.357 5.114 1.00 0.00 H new ATOM 0 HD12 LEU A 15 32.207 -1.690 3.965 1.00 0.00 H new ATOM 0 HD13 LEU A 15 33.330 -0.310 4.006 1.00 0.00 H new ATOM 0 HD21 LEU A 15 31.203 1.880 4.284 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.593 1.927 3.175 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.943 2.143 2.543 1.00 0.00 H new ATOM 218 N ASP A 16 30.064 -2.592 1.420 1.00 0.00 N ATOM 219 CA ASP A 16 29.099 -3.600 1.946 1.00 0.00 C ATOM 220 C ASP A 16 28.483 -3.111 3.261 1.00 0.00 C ATOM 221 O ASP A 16 27.279 -3.046 3.403 1.00 0.00 O ATOM 222 CB ASP A 16 29.932 -4.864 2.160 1.00 0.00 C ATOM 223 CG ASP A 16 29.207 -5.807 3.123 1.00 0.00 C ATOM 224 OD1 ASP A 16 28.362 -6.557 2.662 1.00 0.00 O ATOM 225 OD2 ASP A 16 29.509 -5.764 4.304 1.00 0.00 O ATOM 0 H ASP A 16 30.991 -2.954 1.196 1.00 0.00 H new ATOM 0 HA ASP A 16 28.266 -3.777 1.265 1.00 0.00 H new ATOM 0 HB2 ASP A 16 30.102 -5.364 1.206 1.00 0.00 H new ATOM 0 HB3 ASP A 16 30.911 -4.602 2.562 1.00 0.00 H new ATOM 230 N PHE A 17 29.288 -2.760 4.223 1.00 0.00 N ATOM 231 CA PHE A 17 28.717 -2.273 5.509 1.00 0.00 C ATOM 232 C PHE A 17 27.611 -1.257 5.222 1.00 0.00 C ATOM 233 O PHE A 17 26.475 -1.433 5.615 1.00 0.00 O ATOM 234 CB PHE A 17 29.880 -1.615 6.244 1.00 0.00 C ATOM 235 CG PHE A 17 29.591 -1.592 7.726 1.00 0.00 C ATOM 236 CD1 PHE A 17 28.843 -0.545 8.277 1.00 0.00 C ATOM 237 CD2 PHE A 17 30.072 -2.618 8.549 1.00 0.00 C ATOM 238 CE1 PHE A 17 28.575 -0.523 9.651 1.00 0.00 C ATOM 239 CE2 PHE A 17 29.805 -2.596 9.923 1.00 0.00 C ATOM 240 CZ PHE A 17 29.056 -1.549 10.474 1.00 0.00 C ATOM 0 H PHE A 17 30.307 -2.788 4.177 1.00 0.00 H new ATOM 0 HA PHE A 17 28.276 -3.074 6.102 1.00 0.00 H new ATOM 0 HB2 PHE A 17 30.802 -2.163 6.051 1.00 0.00 H new ATOM 0 HB3 PHE A 17 30.029 -0.600 5.876 1.00 0.00 H new ATOM 0 HD1 PHE A 17 28.472 0.246 7.642 1.00 0.00 H new ATOM 0 HD2 PHE A 17 30.649 -3.426 8.124 1.00 0.00 H new ATOM 0 HE1 PHE A 17 27.998 0.285 10.076 1.00 0.00 H new ATOM 0 HE2 PHE A 17 30.177 -3.387 10.558 1.00 0.00 H new ATOM 0 HZ PHE A 17 28.849 -1.533 11.534 1.00 0.00 H new ATOM 250 N ASN A 18 27.930 -0.204 4.522 1.00 0.00 N ATOM 251 CA ASN A 18 26.890 0.810 4.194 1.00 0.00 C ATOM 252 C ASN A 18 25.896 0.210 3.198 1.00 0.00 C ATOM 253 O ASN A 18 24.793 0.694 3.034 1.00 0.00 O ATOM 254 CB ASN A 18 27.653 1.974 3.562 1.00 0.00 C ATOM 255 CG ASN A 18 28.063 2.968 4.650 1.00 0.00 C ATOM 256 OD1 ASN A 18 29.231 3.107 4.954 1.00 0.00 O ATOM 257 ND2 ASN A 18 27.144 3.670 5.255 1.00 0.00 N ATOM 0 H ASN A 18 28.863 -0.002 4.164 1.00 0.00 H new ATOM 0 HA ASN A 18 26.323 1.132 5.067 1.00 0.00 H new ATOM 0 HB2 ASN A 18 28.536 1.604 3.042 1.00 0.00 H new ATOM 0 HB3 ASN A 18 27.029 2.470 2.818 1.00 0.00 H new ATOM 0 HD21 ASN A 18 27.407 4.335 5.983 1.00 0.00 H new ATOM 0 HD22 ASN A 18 26.163 3.554 5.000 1.00 0.00 H new ATOM 264 N LEU A 19 26.281 -0.849 2.537 1.00 0.00 N ATOM 265 CA LEU A 19 25.363 -1.494 1.554 1.00 0.00 C ATOM 266 C LEU A 19 24.168 -2.106 2.284 1.00 0.00 C ATOM 267 O LEU A 19 23.028 -1.807 1.990 1.00 0.00 O ATOM 268 CB LEU A 19 26.195 -2.594 0.894 1.00 0.00 C ATOM 269 CG LEU A 19 25.459 -3.119 -0.339 1.00 0.00 C ATOM 270 CD1 LEU A 19 24.240 -3.930 0.108 1.00 0.00 C ATOM 271 CD2 LEU A 19 24.992 -1.940 -1.194 1.00 0.00 C ATOM 0 H LEU A 19 27.193 -1.296 2.636 1.00 0.00 H new ATOM 0 HA LEU A 19 24.973 -0.783 0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.172 -2.204 0.609 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.369 -3.406 1.600 1.00 0.00 H new ATOM 0 HG LEU A 19 26.129 -3.751 -0.922 1.00 0.00 H new ATOM 0 HD11 LEU A 19 23.712 -4.306 -0.768 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.567 -4.769 0.723 1.00 0.00 H new ATOM 0 HD13 LEU A 19 23.572 -3.293 0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.467 -2.314 -2.073 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.320 -1.311 -0.610 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.856 -1.354 -1.509 1.00 0.00 H new ATOM 283 N LYS A 20 24.421 -2.959 3.240 1.00 0.00 N ATOM 284 CA LYS A 20 23.296 -3.584 3.990 1.00 0.00 C ATOM 285 C LYS A 20 22.763 -2.598 5.026 1.00 0.00 C ATOM 286 O LYS A 20 21.592 -2.594 5.351 1.00 0.00 O ATOM 287 CB LYS A 20 23.901 -4.812 4.671 1.00 0.00 C ATOM 288 CG LYS A 20 23.104 -6.058 4.280 1.00 0.00 C ATOM 289 CD LYS A 20 23.358 -6.387 2.807 1.00 0.00 C ATOM 290 CE LYS A 20 24.652 -7.195 2.681 1.00 0.00 C ATOM 291 NZ LYS A 20 24.288 -8.374 1.846 1.00 0.00 N ATOM 0 H LYS A 20 25.354 -3.249 3.532 1.00 0.00 H new ATOM 0 HA LYS A 20 22.462 -3.857 3.344 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.944 -4.927 4.376 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.888 -4.684 5.753 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.396 -6.901 4.907 1.00 0.00 H new ATOM 0 HG3 LYS A 20 22.040 -5.889 4.447 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.521 -6.955 2.400 1.00 0.00 H new ATOM 0 HD3 LYS A 20 23.432 -5.468 2.226 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.441 -6.607 2.212 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.022 -7.503 3.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.125 -8.978 1.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 23.540 -8.918 2.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 23.945 -8.050 0.919 1.00 0.00 H new ATOM 305 N THR A 21 23.612 -1.750 5.537 1.00 0.00 N ATOM 306 CA THR A 21 23.156 -0.754 6.536 1.00 0.00 C ATOM 307 C THR A 21 22.090 0.140 5.898 1.00 0.00 C ATOM 308 O THR A 21 21.337 0.810 6.577 1.00 0.00 O ATOM 309 CB THR A 21 24.422 0.037 6.886 1.00 0.00 C ATOM 310 OG1 THR A 21 25.103 -0.615 7.949 1.00 0.00 O ATOM 311 CG2 THR A 21 24.056 1.457 7.312 1.00 0.00 C ATOM 0 H THR A 21 24.604 -1.707 5.303 1.00 0.00 H new ATOM 0 HA THR A 21 22.706 -1.195 7.425 1.00 0.00 H new ATOM 0 HB THR A 21 25.066 0.086 6.008 1.00 0.00 H new ATOM 0 HG1 THR A 21 25.827 -1.166 7.585 1.00 0.00 H new ATOM 0 HG21 THR A 21 24.964 2.008 7.558 1.00 0.00 H new ATOM 0 HG22 THR A 21 23.536 1.959 6.496 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.407 1.419 8.187 1.00 0.00 H new ATOM 319 N HIS A 22 22.022 0.151 4.594 1.00 0.00 N ATOM 320 CA HIS A 22 21.005 0.996 3.910 1.00 0.00 C ATOM 321 C HIS A 22 19.854 0.136 3.390 1.00 0.00 C ATOM 322 O HIS A 22 18.748 0.203 3.883 1.00 0.00 O ATOM 323 CB HIS A 22 21.731 1.648 2.738 1.00 0.00 C ATOM 324 CG HIS A 22 20.720 2.354 1.886 1.00 0.00 C ATOM 325 ND1 HIS A 22 20.451 3.702 2.035 1.00 0.00 N ATOM 326 CD2 HIS A 22 19.873 1.907 0.902 1.00 0.00 C ATOM 327 CE1 HIS A 22 19.473 4.019 1.168 1.00 0.00 C ATOM 328 NE2 HIS A 22 19.088 2.963 0.454 1.00 0.00 N ATOM 0 H HIS A 22 22.627 -0.388 3.975 1.00 0.00 H new ATOM 0 HA HIS A 22 20.579 1.733 4.591 1.00 0.00 H new ATOM 0 HB2 HIS A 22 22.479 2.353 3.101 1.00 0.00 H new ATOM 0 HB3 HIS A 22 22.259 0.895 2.153 1.00 0.00 H new ATOM 0 HD1 HIS A 22 20.911 4.340 2.684 1.00 0.00 H new ATOM 0 HD2 HIS A 22 19.824 0.893 0.534 1.00 0.00 H new ATOM 0 HE1 HIS A 22 19.052 5.008 1.064 1.00 0.00 H new ATOM 336 N VAL A 23 20.100 -0.671 2.392 1.00 0.00 N ATOM 337 CA VAL A 23 19.001 -1.522 1.847 1.00 0.00 C ATOM 338 C VAL A 23 18.183 -2.137 2.990 1.00 0.00 C ATOM 339 O VAL A 23 17.033 -2.489 2.821 1.00 0.00 O ATOM 340 CB VAL A 23 19.700 -2.610 1.034 1.00 0.00 C ATOM 341 CG1 VAL A 23 20.561 -1.960 -0.051 1.00 0.00 C ATOM 342 CG2 VAL A 23 20.587 -3.447 1.957 1.00 0.00 C ATOM 0 H VAL A 23 21.005 -0.778 1.934 1.00 0.00 H new ATOM 0 HA VAL A 23 18.303 -0.948 1.237 1.00 0.00 H new ATOM 0 HB VAL A 23 18.953 -3.253 0.569 1.00 0.00 H new ATOM 0 HG11 VAL A 23 21.061 -2.735 -0.632 1.00 0.00 H new ATOM 0 HG12 VAL A 23 19.929 -1.364 -0.709 1.00 0.00 H new ATOM 0 HG13 VAL A 23 21.308 -1.317 0.414 1.00 0.00 H new ATOM 0 HG21 VAL A 23 21.086 -4.223 1.377 1.00 0.00 H new ATOM 0 HG22 VAL A 23 21.335 -2.805 2.423 1.00 0.00 H new ATOM 0 HG23 VAL A 23 19.973 -3.910 2.730 1.00 0.00 H new ATOM 352 N LYS A 24 18.766 -2.266 4.153 1.00 0.00 N ATOM 353 CA LYS A 24 18.021 -2.855 5.304 1.00 0.00 C ATOM 354 C LYS A 24 16.608 -2.270 5.396 1.00 0.00 C ATOM 355 O LYS A 24 15.722 -2.875 5.961 1.00 0.00 O ATOM 356 CB LYS A 24 18.839 -2.481 6.540 1.00 0.00 C ATOM 357 CG LYS A 24 19.399 -3.750 7.186 1.00 0.00 C ATOM 358 CD LYS A 24 18.529 -4.141 8.382 1.00 0.00 C ATOM 359 CE LYS A 24 18.432 -5.666 8.466 1.00 0.00 C ATOM 360 NZ LYS A 24 17.723 -5.935 9.749 1.00 0.00 N ATOM 0 H LYS A 24 19.726 -1.989 4.355 1.00 0.00 H new ATOM 0 HA LYS A 24 17.903 -3.934 5.201 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.654 -1.812 6.261 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.215 -1.943 7.253 1.00 0.00 H new ATOM 0 HG2 LYS A 24 19.422 -4.561 6.459 1.00 0.00 H new ATOM 0 HG3 LYS A 24 20.426 -3.583 7.509 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.956 -3.742 9.302 1.00 0.00 H new ATOM 0 HD3 LYS A 24 17.534 -3.708 8.279 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.882 -6.074 7.618 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.420 -6.126 8.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.618 -6.961 9.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.273 -5.541 10.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.783 -5.491 9.726 1.00 0.00 H new ATOM 374 N ILE A 25 16.379 -1.108 4.844 1.00 0.00 N ATOM 375 CA ILE A 25 15.005 -0.525 4.907 1.00 0.00 C ATOM 376 C ILE A 25 14.138 -1.173 3.834 1.00 0.00 C ATOM 377 O ILE A 25 13.118 -1.769 4.118 1.00 0.00 O ATOM 378 CB ILE A 25 15.165 0.960 4.613 1.00 0.00 C ATOM 379 CG1 ILE A 25 16.338 1.529 5.409 1.00 0.00 C ATOM 380 CG2 ILE A 25 13.882 1.692 5.006 1.00 0.00 C ATOM 381 CD1 ILE A 25 17.303 2.218 4.448 1.00 0.00 C ATOM 0 H ILE A 25 17.074 -0.542 4.357 1.00 0.00 H new ATOM 0 HA ILE A 25 14.534 -0.690 5.876 1.00 0.00 H new ATOM 0 HB ILE A 25 15.358 1.096 3.549 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.978 2.238 6.154 1.00 0.00 H new ATOM 0 HG13 ILE A 25 16.849 0.732 5.948 1.00 0.00 H new ATOM 0 HG21 ILE A 25 13.992 2.756 4.797 1.00 0.00 H new ATOM 0 HG22 ILE A 25 13.045 1.294 4.432 1.00 0.00 H new ATOM 0 HG23 ILE A 25 13.693 1.549 6.070 1.00 0.00 H new ATOM 0 HD11 ILE A 25 18.144 2.627 5.008 1.00 0.00 H new ATOM 0 HD12 ILE A 25 17.670 1.495 3.720 1.00 0.00 H new ATOM 0 HD13 ILE A 25 16.786 3.025 3.929 1.00 0.00 H new ATOM 393 N HIS A 26 14.550 -1.079 2.601 1.00 0.00 N ATOM 394 CA HIS A 26 13.760 -1.711 1.510 1.00 0.00 C ATOM 395 C HIS A 26 13.523 -3.174 1.869 1.00 0.00 C ATOM 396 O HIS A 26 12.593 -3.802 1.405 1.00 0.00 O ATOM 397 CB HIS A 26 14.630 -1.591 0.257 1.00 0.00 C ATOM 398 CG HIS A 26 15.163 -0.189 0.150 1.00 0.00 C ATOM 399 ND1 HIS A 26 14.537 0.888 0.760 1.00 0.00 N ATOM 400 CD2 HIS A 26 16.265 0.328 -0.485 1.00 0.00 C ATOM 401 CE1 HIS A 26 15.260 1.988 0.482 1.00 0.00 C ATOM 402 NE2 HIS A 26 16.318 1.703 -0.275 1.00 0.00 N ATOM 0 H HIS A 26 15.396 -0.594 2.303 1.00 0.00 H new ATOM 0 HA HIS A 26 12.788 -1.242 1.356 1.00 0.00 H new ATOM 0 HB2 HIS A 26 15.454 -2.302 0.304 1.00 0.00 H new ATOM 0 HB3 HIS A 26 14.046 -1.838 -0.629 1.00 0.00 H new ATOM 0 HD1 HIS A 26 13.684 0.852 1.318 1.00 0.00 H new ATOM 0 HD2 HIS A 26 16.980 -0.243 -1.058 1.00 0.00 H new ATOM 0 HE1 HIS A 26 15.013 2.980 0.830 1.00 0.00 H new ATOM 410 N THR A 27 14.360 -3.711 2.713 1.00 0.00 N ATOM 411 CA THR A 27 14.193 -5.125 3.134 1.00 0.00 C ATOM 412 C THR A 27 13.709 -5.171 4.586 1.00 0.00 C ATOM 413 O THR A 27 13.290 -6.200 5.079 1.00 0.00 O ATOM 414 CB THR A 27 15.582 -5.757 2.993 1.00 0.00 C ATOM 415 OG1 THR A 27 15.452 -7.171 2.953 1.00 0.00 O ATOM 416 CG2 THR A 27 16.460 -5.359 4.180 1.00 0.00 C ATOM 0 H THR A 27 15.155 -3.227 3.130 1.00 0.00 H new ATOM 0 HA THR A 27 13.457 -5.659 2.534 1.00 0.00 H new ATOM 0 HB THR A 27 16.046 -5.403 2.072 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.339 -7.579 2.861 1.00 0.00 H new ATOM 0 HG21 THR A 27 17.445 -5.812 4.072 1.00 0.00 H new ATOM 0 HG22 THR A 27 16.561 -4.274 4.210 1.00 0.00 H new ATOM 0 HG23 THR A 27 16.000 -5.706 5.105 1.00 0.00 H new ATOM 424 N GLY A 28 13.764 -4.060 5.274 1.00 0.00 N ATOM 425 CA GLY A 28 13.308 -4.041 6.692 1.00 0.00 C ATOM 426 C GLY A 28 11.795 -4.261 6.746 1.00 0.00 C ATOM 427 O GLY A 28 11.386 -5.317 7.199 1.00 0.00 O ATOM 428 OXT GLY A 28 11.071 -3.370 6.332 1.00 0.00 O ATOM 0 H GLY A 28 14.104 -3.168 4.915 1.00 0.00 H new ATOM 0 HA2 GLY A 28 13.819 -4.818 7.260 1.00 0.00 H new ATOM 0 HA3 GLY A 28 13.564 -3.088 7.154 1.00 0.00 H new