USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 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 Single : A 1 ALA N :NH3+ 152:sc= 0.0331 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.119 X(o=-0.12,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.325 20.033 22.013 1.00 0.00 N ATOM 2 CA ALA A 1 14.909 19.227 20.850 1.00 0.00 C ATOM 3 C ALA A 1 15.831 18.025 20.687 1.00 0.00 C ATOM 4 O ALA A 1 17.029 18.136 20.933 1.00 0.00 O ATOM 5 CB ALA A 1 14.875 20.080 19.579 1.00 0.00 C ATOM 0 H1 ALA A 1 15.052 21.025 21.863 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.860 19.671 22.870 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.357 19.972 22.127 1.00 0.00 H new ATOM 0 HA ALA A 1 13.898 18.859 21.024 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.565 19.463 18.735 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.167 20.899 19.709 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.868 20.486 19.387 1.00 0.00 H new ATOM 13 N PHE A 2 15.292 16.874 20.284 1.00 0.00 N ATOM 14 CA PHE A 2 16.022 15.609 20.131 1.00 0.00 C ATOM 15 C PHE A 2 17.047 15.621 18.975 1.00 0.00 C ATOM 16 O PHE A 2 17.127 16.578 18.203 1.00 0.00 O ATOM 17 CB PHE A 2 15.000 14.476 19.963 1.00 0.00 C ATOM 18 CG PHE A 2 13.977 14.370 21.079 1.00 0.00 C ATOM 19 CD1 PHE A 2 12.617 14.632 20.825 1.00 0.00 C ATOM 20 CD2 PHE A 2 14.383 13.995 22.373 1.00 0.00 C ATOM 21 CE1 PHE A 2 11.671 14.520 21.858 1.00 0.00 C ATOM 22 CE2 PHE A 2 13.437 13.895 23.407 1.00 0.00 C ATOM 23 CZ PHE A 2 12.080 14.158 23.151 1.00 0.00 C ATOM 0 H PHE A 2 14.303 16.791 20.047 1.00 0.00 H new ATOM 0 HA PHE A 2 16.618 15.453 21.030 1.00 0.00 H new ATOM 0 HB2 PHE A 2 14.474 14.618 19.019 1.00 0.00 H new ATOM 0 HB3 PHE A 2 15.536 13.530 19.890 1.00 0.00 H new ATOM 0 HD1 PHE A 2 12.300 14.920 19.833 1.00 0.00 H new ATOM 0 HD2 PHE A 2 15.423 13.784 22.572 1.00 0.00 H new ATOM 0 HE1 PHE A 2 10.628 14.713 21.657 1.00 0.00 H new ATOM 0 HE2 PHE A 2 13.753 13.615 24.401 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.354 14.082 23.947 1.00 0.00 H new ATOM 33 N CYS A 3 17.839 14.552 18.832 1.00 0.00 N ATOM 34 CA CYS A 3 18.825 14.365 17.757 1.00 0.00 C ATOM 35 C CYS A 3 18.215 14.123 16.355 1.00 0.00 C ATOM 36 O CYS A 3 18.652 13.234 15.622 1.00 0.00 O ATOM 37 CB CYS A 3 19.830 13.281 18.179 1.00 0.00 C ATOM 38 SG CYS A 3 21.065 13.895 19.347 1.00 0.00 S ATOM 0 H CYS A 3 17.812 13.766 19.482 1.00 0.00 H new ATOM 0 HA CYS A 3 19.353 15.310 17.629 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.292 12.447 18.630 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.334 12.893 17.294 1.00 0.00 H new ATOM 43 N ASN A 4 17.252 14.950 15.932 1.00 0.00 N ATOM 44 CA ASN A 4 16.549 14.859 14.646 1.00 0.00 C ATOM 45 C ASN A 4 17.482 14.774 13.433 1.00 0.00 C ATOM 46 O ASN A 4 17.358 13.937 12.538 1.00 0.00 O ATOM 47 CB ASN A 4 15.609 16.077 14.556 1.00 0.00 C ATOM 48 CG ASN A 4 14.316 15.826 15.292 1.00 0.00 C ATOM 49 OD1 ASN A 4 14.255 15.788 16.512 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.249 15.593 14.578 1.00 0.00 N ATOM 0 H ASN A 4 16.928 15.733 16.499 1.00 0.00 H new ATOM 0 HA ASN A 4 15.989 13.924 14.616 1.00 0.00 H new ATOM 0 HB2 ASN A 4 16.104 16.953 14.975 1.00 0.00 H new ATOM 0 HB3 ASN A 4 15.398 16.300 13.510 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.364 15.379 15.038 1.00 0.00 H new ATOM 0 HD22 ASN A 4 13.300 15.625 13.560 1.00 0.00 H new ATOM 57 N LEU A 5 18.418 15.705 13.485 1.00 0.00 N ATOM 58 CA LEU A 5 19.460 16.132 12.559 1.00 0.00 C ATOM 59 C LEU A 5 18.869 16.679 11.260 1.00 0.00 C ATOM 60 O LEU A 5 19.035 17.856 10.951 1.00 0.00 O ATOM 61 CB LEU A 5 20.474 14.985 12.434 1.00 0.00 C ATOM 62 CG LEU A 5 21.698 15.186 11.528 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.394 15.097 10.032 1.00 0.00 C ATOM 64 CD2 LEU A 5 22.432 16.494 11.817 1.00 0.00 C ATOM 0 H LEU A 5 18.472 16.279 14.327 1.00 0.00 H new ATOM 0 HA LEU A 5 20.016 16.992 12.932 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.837 14.752 13.435 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.938 14.106 12.077 1.00 0.00 H new ATOM 0 HG LEU A 5 22.346 14.346 11.779 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.312 15.250 9.464 1.00 0.00 H new ATOM 0 HD12 LEU A 5 20.985 14.113 9.802 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.668 15.864 9.762 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.288 16.586 11.149 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.756 17.334 11.657 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.777 16.497 12.851 1.00 0.00 H new ATOM 76 N ARG A 6 18.056 15.869 10.585 1.00 0.00 N ATOM 77 CA ARG A 6 17.456 16.197 9.281 1.00 0.00 C ATOM 78 C ARG A 6 16.502 17.380 9.366 1.00 0.00 C ATOM 79 O ARG A 6 16.671 18.369 8.655 1.00 0.00 O ATOM 80 CB ARG A 6 16.815 14.938 8.664 1.00 0.00 C ATOM 81 CG ARG A 6 15.895 15.146 7.440 1.00 0.00 C ATOM 82 CD ARG A 6 16.408 16.074 6.322 1.00 0.00 C ATOM 83 NE ARG A 6 17.857 15.922 6.114 1.00 0.00 N ATOM 84 CZ ARG A 6 18.795 16.848 6.193 1.00 0.00 C ATOM 85 NH1 ARG A 6 18.549 18.110 6.361 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 20.039 16.497 6.198 1.00 0.00 N ATOM 0 H ARG A 6 17.787 14.948 10.930 1.00 0.00 H new ATOM 0 HA ARG A 6 18.247 16.524 8.606 1.00 0.00 H new ATOM 0 HB2 ARG A 6 17.616 14.258 8.374 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.237 14.437 9.441 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.691 14.169 7.001 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.943 15.540 7.796 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.881 15.852 5.394 1.00 0.00 H new ATOM 0 HD3 ARG A 6 16.183 17.110 6.576 1.00 0.00 H new ATOM 0 HE ARG A 6 18.177 14.982 5.879 1.00 0.00 H new ATOM 0 HH11 ARG A 6 17.586 18.436 6.440 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.319 18.777 6.414 1.00 0.00 H new ATOM 0 HH21 ARG A 6 20.291 15.510 6.141 1.00 0.00 H new ATOM 0 HH22 ARG A 6 20.769 17.207 6.259 1.00 0.00 H new ATOM 100 N ARG A 7 15.520 17.299 10.263 1.00 0.00 N ATOM 101 CA ARG A 7 14.615 18.419 10.573 1.00 0.00 C ATOM 102 C ARG A 7 15.286 19.511 11.422 1.00 0.00 C ATOM 103 O ARG A 7 14.987 20.685 11.215 1.00 0.00 O ATOM 104 CB ARG A 7 13.319 17.886 11.206 1.00 0.00 C ATOM 105 CG ARG A 7 12.547 16.858 10.349 1.00 0.00 C ATOM 106 CD ARG A 7 12.269 17.245 8.889 1.00 0.00 C ATOM 107 NE ARG A 7 11.218 18.270 8.773 1.00 0.00 N ATOM 108 CZ ARG A 7 10.275 18.311 7.851 1.00 0.00 C ATOM 109 NH1 ARG A 7 10.280 17.544 6.799 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 9.299 19.154 7.992 1.00 0.00 N ATOM 0 H ARG A 7 15.324 16.454 10.800 1.00 0.00 H new ATOM 0 HA ARG A 7 14.356 18.912 9.636 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.563 17.427 12.164 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.661 18.730 11.415 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.108 15.923 10.352 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.592 16.658 10.836 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.187 17.616 8.433 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.971 16.358 8.331 1.00 0.00 H new ATOM 0 HE ARG A 7 11.219 19.016 9.469 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.036 16.874 6.660 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.528 17.613 6.114 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.270 19.770 8.805 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.560 19.201 7.290 1.00 0.00 H new ATOM 124 N CYS A 8 16.247 19.153 12.283 1.00 0.00 N ATOM 125 CA CYS A 8 17.028 20.109 13.090 1.00 0.00 C ATOM 126 C CYS A 8 17.793 21.143 12.226 1.00 0.00 C ATOM 127 O CYS A 8 17.794 22.334 12.542 1.00 0.00 O ATOM 128 CB CYS A 8 17.983 19.316 14.004 1.00 0.00 C ATOM 129 SG CYS A 8 19.085 20.292 15.069 1.00 0.00 S ATOM 0 H CYS A 8 16.510 18.181 12.443 1.00 0.00 H new ATOM 0 HA CYS A 8 16.337 20.695 13.696 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.384 18.664 14.640 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.598 18.671 13.377 1.00 0.00 H new ATOM 134 N GLU A 9 18.389 20.718 11.103 1.00 0.00 N ATOM 135 CA GLU A 9 19.081 21.604 10.150 1.00 0.00 C ATOM 136 C GLU A 9 18.183 22.708 9.567 1.00 0.00 C ATOM 137 O GLU A 9 18.651 23.833 9.381 1.00 0.00 O ATOM 138 CB GLU A 9 19.665 20.774 8.990 1.00 0.00 C ATOM 139 CG GLU A 9 20.992 20.097 9.360 1.00 0.00 C ATOM 140 CD GLU A 9 21.448 19.046 8.336 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.319 18.222 8.685 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.980 19.043 7.172 1.00 0.00 O1- ATOM 0 H GLU A 9 18.405 19.737 10.825 1.00 0.00 H new ATOM 0 HA GLU A 9 19.870 22.097 10.717 1.00 0.00 H new ATOM 0 HB2 GLU A 9 18.943 20.013 8.693 1.00 0.00 H new ATOM 0 HB3 GLU A 9 19.820 21.421 8.127 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.765 20.859 9.456 1.00 0.00 H new ATOM 0 HG3 GLU A 9 20.889 19.622 10.336 1.00 0.00 H new ATOM 149 N LEU A 10 16.894 22.428 9.333 1.00 0.00 N ATOM 150 CA LEU A 10 15.966 23.386 8.707 1.00 0.00 C ATOM 151 C LEU A 10 15.840 24.685 9.519 1.00 0.00 C ATOM 152 O LEU A 10 15.790 25.779 8.950 1.00 0.00 O ATOM 153 CB LEU A 10 14.573 22.749 8.524 1.00 0.00 C ATOM 154 CG LEU A 10 14.531 21.471 7.669 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.116 20.892 7.672 1.00 0.00 C ATOM 156 CD2 LEU A 10 14.932 21.735 6.219 1.00 0.00 C ATOM 0 H LEU A 10 16.464 21.534 9.571 1.00 0.00 H new ATOM 0 HA LEU A 10 16.381 23.641 7.732 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.167 22.519 9.509 1.00 0.00 H new ATOM 0 HB3 LEU A 10 13.912 23.489 8.072 1.00 0.00 H new ATOM 0 HG LEU A 10 15.243 20.771 8.107 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.092 19.987 7.065 1.00 0.00 H new ATOM 0 HD12 LEU A 10 12.824 20.651 8.694 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.422 21.624 7.259 1.00 0.00 H new ATOM 0 HD21 LEU A 10 14.887 20.804 5.654 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.248 22.460 5.778 1.00 0.00 H new ATOM 0 HD23 LEU A 10 15.948 22.130 6.188 1.00 0.00 H new ATOM 168 N SER A 11 15.834 24.563 10.848 1.00 0.00 N ATOM 169 CA SER A 11 15.772 25.678 11.802 1.00 0.00 C ATOM 170 C SER A 11 17.123 26.378 12.027 1.00 0.00 C ATOM 171 O SER A 11 17.148 27.518 12.501 1.00 0.00 O ATOM 172 CB SER A 11 15.237 25.161 13.139 1.00 0.00 C ATOM 173 OG SER A 11 13.992 24.509 12.959 1.00 0.00 O ATOM 0 H SER A 11 15.874 23.654 11.308 1.00 0.00 H new ATOM 0 HA SER A 11 15.107 26.426 11.370 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.955 24.470 13.582 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.122 25.991 13.836 1.00 0.00 H new ATOM 0 HG SER A 11 13.665 24.183 13.824 1.00 0.00 H new ATOM 179 N CYS A 12 18.240 25.726 11.684 1.00 0.00 N ATOM 180 CA CYS A 12 19.590 26.295 11.770 1.00 0.00 C ATOM 181 C CYS A 12 19.977 27.113 10.521 1.00 0.00 C ATOM 182 O CYS A 12 20.622 28.162 10.647 1.00 0.00 O ATOM 183 CB CYS A 12 20.593 25.163 12.018 1.00 0.00 C ATOM 184 SG CYS A 12 20.385 24.258 13.577 1.00 0.00 S ATOM 0 H CYS A 12 18.231 24.769 11.332 1.00 0.00 H new ATOM 0 HA CYS A 12 19.607 26.998 12.603 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.523 24.453 11.194 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.599 25.581 11.993 1.00 0.00 H new ATOM 189 N ARG A 13 19.519 26.702 9.326 1.00 0.00 N ATOM 190 CA ARG A 13 19.755 27.410 8.051 1.00 0.00 C ATOM 191 C ARG A 13 19.373 28.897 8.120 1.00 0.00 C ATOM 192 O ARG A 13 20.064 29.731 7.533 1.00 0.00 O ATOM 193 CB ARG A 13 18.987 26.699 6.922 1.00 0.00 C ATOM 194 CG ARG A 13 19.701 25.424 6.446 1.00 0.00 C ATOM 195 CD ARG A 13 18.823 24.522 5.562 1.00 0.00 C ATOM 196 NE ARG A 13 18.377 25.173 4.312 1.00 0.00 N ATOM 197 CZ ARG A 13 17.954 24.568 3.213 1.00 0.00 C ATOM 198 NH1 ARG A 13 17.841 23.281 3.097 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 17.617 25.255 2.165 1.00 0.00 N ATOM 0 H ARG A 13 18.964 25.853 9.215 1.00 0.00 H new ATOM 0 HA ARG A 13 20.825 27.379 7.845 1.00 0.00 H new ATOM 0 HB2 ARG A 13 17.986 26.444 7.271 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.867 27.382 6.081 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.596 25.704 5.890 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.031 24.856 7.316 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.380 23.619 5.313 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.948 24.210 6.132 1.00 0.00 H new ATOM 0 HE ARG A 13 18.397 26.193 4.294 1.00 0.00 H new ATOM 0 HH11 ARG A 13 18.085 22.675 3.880 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.509 22.875 2.222 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.676 26.273 2.182 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.293 24.777 1.324 1.00 0.00 H new ATOM 213 N SER A 14 18.354 29.228 8.914 1.00 0.00 N ATOM 214 CA SER A 14 17.831 30.579 9.170 1.00 0.00 C ATOM 215 C SER A 14 18.809 31.578 9.820 1.00 0.00 C ATOM 216 O SER A 14 18.487 32.766 9.874 1.00 0.00 O ATOM 217 CB SER A 14 16.593 30.462 10.065 1.00 0.00 C ATOM 218 OG SER A 14 15.638 29.588 9.485 1.00 0.00 O ATOM 0 H SER A 14 17.836 28.517 9.430 1.00 0.00 H new ATOM 0 HA SER A 14 17.615 30.990 8.184 1.00 0.00 H new ATOM 0 HB2 SER A 14 16.882 30.092 11.049 1.00 0.00 H new ATOM 0 HB3 SER A 14 16.150 31.447 10.213 1.00 0.00 H new ATOM 0 HG SER A 14 14.855 29.524 10.071 1.00 0.00 H new ATOM 224 N LEU A 15 19.981 31.138 10.305 1.00 0.00 N ATOM 225 CA LEU A 15 21.049 32.006 10.840 1.00 0.00 C ATOM 226 C LEU A 15 22.415 31.759 10.174 1.00 0.00 C ATOM 227 O LEU A 15 23.430 32.310 10.614 1.00 0.00 O ATOM 228 CB LEU A 15 21.133 31.828 12.368 1.00 0.00 C ATOM 229 CG LEU A 15 19.880 32.281 13.135 1.00 0.00 C ATOM 230 CD1 LEU A 15 20.013 31.867 14.597 1.00 0.00 C ATOM 231 CD2 LEU A 15 19.687 33.799 13.089 1.00 0.00 C ATOM 0 H LEU A 15 20.220 30.147 10.338 1.00 0.00 H new ATOM 0 HA LEU A 15 20.788 33.038 10.605 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.318 30.777 12.588 1.00 0.00 H new ATOM 0 HB3 LEU A 15 21.992 32.387 12.739 1.00 0.00 H new ATOM 0 HG LEU A 15 19.020 31.810 12.659 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.128 32.185 15.147 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.110 30.783 14.661 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.897 32.336 15.029 1.00 0.00 H new ATOM 0 HD21 LEU A 15 18.789 34.069 13.645 1.00 0.00 H new ATOM 0 HD22 LEU A 15 20.552 34.289 13.536 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.583 34.121 12.053 1.00 0.00 H new ATOM 243 N GLY A 16 22.450 30.928 9.128 1.00 0.00 N ATOM 244 CA GLY A 16 23.682 30.491 8.459 1.00 0.00 C ATOM 245 C GLY A 16 24.327 29.242 9.075 1.00 0.00 C ATOM 246 O GLY A 16 25.533 29.044 8.924 1.00 0.00 O ATOM 0 H GLY A 16 21.607 30.532 8.713 1.00 0.00 H new ATOM 0 HA2 GLY A 16 23.461 30.292 7.410 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.404 31.308 8.483 1.00 0.00 H new ATOM 250 N LEU A 17 23.564 28.419 9.805 1.00 0.00 N ATOM 251 CA LEU A 17 24.076 27.299 10.605 1.00 0.00 C ATOM 252 C LEU A 17 23.592 25.936 10.097 1.00 0.00 C ATOM 253 O LEU A 17 22.571 25.817 9.419 1.00 0.00 O ATOM 254 CB LEU A 17 23.650 27.453 12.083 1.00 0.00 C ATOM 255 CG LEU A 17 23.814 28.831 12.718 1.00 0.00 C ATOM 256 CD1 LEU A 17 23.168 28.934 14.096 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.277 29.196 12.868 1.00 0.00 C ATOM 0 H LEU A 17 22.550 28.515 9.857 1.00 0.00 H new ATOM 0 HA LEU A 17 25.162 27.330 10.513 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.601 27.167 12.163 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.222 26.738 12.675 1.00 0.00 H new ATOM 0 HG LEU A 17 23.311 29.519 12.039 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.319 29.937 14.495 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.100 28.733 14.013 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.623 28.205 14.767 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.361 30.183 13.323 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.772 28.461 13.502 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.752 29.207 11.887 1.00 0.00 H new ATOM 269 N LEU A 18 24.282 24.897 10.556 1.00 0.00 N ATOM 270 CA LEU A 18 23.895 23.489 10.448 1.00 0.00 C ATOM 271 C LEU A 18 23.491 22.971 11.832 1.00 0.00 C ATOM 272 O LEU A 18 23.912 23.514 12.852 1.00 0.00 O ATOM 273 CB LEU A 18 25.046 22.658 9.848 1.00 0.00 C ATOM 274 CG LEU A 18 25.263 22.882 8.339 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.567 22.213 7.903 1.00 0.00 C ATOM 276 CD2 LEU A 18 24.122 22.299 7.500 1.00 0.00 C ATOM 0 H LEU A 18 25.172 25.017 11.039 1.00 0.00 H new ATOM 0 HA LEU A 18 23.042 23.393 9.777 1.00 0.00 H new ATOM 0 HB2 LEU A 18 25.968 22.899 10.377 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.846 21.601 10.022 1.00 0.00 H new ATOM 0 HG LEU A 18 25.300 23.959 8.175 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.719 22.373 6.835 1.00 0.00 H new ATOM 0 HD12 LEU A 18 27.401 22.645 8.456 1.00 0.00 H new ATOM 0 HD13 LEU A 18 26.513 21.143 8.106 1.00 0.00 H new ATOM 0 HD21 LEU A 18 24.318 22.481 6.443 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.052 21.226 7.677 1.00 0.00 H new ATOM 0 HD23 LEU A 18 23.183 22.775 7.782 1.00 0.00 H new ATOM 288 N GLY A 19 22.668 21.924 11.869 1.00 0.00 N ATOM 289 CA GLY A 19 22.312 21.214 13.102 1.00 0.00 C ATOM 290 C GLY A 19 23.291 20.079 13.402 1.00 0.00 C ATOM 291 O GLY A 19 23.725 19.392 12.476 1.00 0.00 O ATOM 0 H GLY A 19 22.223 21.539 11.036 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.301 21.916 13.936 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.303 20.811 13.012 1.00 0.00 H new ATOM 295 N LYS A 20 23.622 19.867 14.682 1.00 0.00 N ATOM 296 CA LYS A 20 24.465 18.759 15.167 1.00 0.00 C ATOM 297 C LYS A 20 23.897 18.142 16.449 1.00 0.00 C ATOM 298 O LYS A 20 23.543 18.863 17.388 1.00 0.00 O ATOM 299 CB LYS A 20 25.901 19.245 15.429 1.00 0.00 C ATOM 300 CG LYS A 20 26.723 19.659 14.202 1.00 0.00 C ATOM 301 CD LYS A 20 27.086 18.491 13.278 1.00 0.00 C ATOM 302 CE LYS A 20 28.106 18.993 12.251 1.00 0.00 C ATOM 303 NZ LYS A 20 28.592 17.914 11.364 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.303 20.478 15.434 1.00 0.00 H new ATOM 0 HA LYS A 20 24.476 17.996 14.389 1.00 0.00 H new ATOM 0 HB2 LYS A 20 25.854 20.095 16.109 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.439 18.452 15.947 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.161 20.399 13.633 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.640 20.144 14.537 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.502 17.665 13.855 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.196 18.112 12.776 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.653 19.779 11.647 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.953 19.440 12.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.279 18.304 10.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.049 17.175 11.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.790 17.504 10.845 1.00 0.00 H new ATOM 317 N CYS A 21 23.852 16.813 16.497 1.00 0.00 N ATOM 318 CA CYS A 21 23.499 16.023 17.676 1.00 0.00 C ATOM 319 C CYS A 21 24.639 16.002 18.708 1.00 0.00 C ATOM 320 O CYS A 21 25.811 15.842 18.353 1.00 0.00 O ATOM 321 CB CYS A 21 23.157 14.598 17.226 1.00 0.00 C ATOM 322 SG CYS A 21 22.855 13.379 18.537 1.00 0.00 S ATOM 0 H CYS A 21 24.068 16.234 15.686 1.00 0.00 H new ATOM 0 HA CYS A 21 22.637 16.480 18.162 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.270 14.644 16.594 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.974 14.233 16.603 1.00 0.00 H new ATOM 327 N ILE A 22 24.276 16.112 19.988 1.00 0.00 N ATOM 328 CA ILE A 22 25.165 16.094 21.159 1.00 0.00 C ATOM 329 C ILE A 22 24.561 15.266 22.303 1.00 0.00 C ATOM 330 O ILE A 22 24.333 15.751 23.414 1.00 0.00 O ATOM 331 CB ILE A 22 25.600 17.525 21.571 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.415 18.519 21.622 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.704 18.028 20.630 1.00 0.00 C ATOM 334 CD1 ILE A 22 24.803 19.887 22.193 1.00 0.00 C ATOM 0 H ILE A 22 23.297 16.223 20.254 1.00 0.00 H new ATOM 0 HA ILE A 22 26.089 15.585 20.884 1.00 0.00 H new ATOM 0 HB ILE A 22 25.993 17.468 22.586 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.016 18.651 20.616 1.00 0.00 H new ATOM 0 HG13 ILE A 22 23.616 18.092 22.228 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.004 19.033 20.926 1.00 0.00 H new ATOM 0 HG22 ILE A 22 27.564 17.361 20.688 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.329 18.048 19.607 1.00 0.00 H new ATOM 0 HD11 ILE A 22 23.929 20.539 22.202 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.175 19.764 23.210 1.00 0.00 H new ATOM 0 HD13 ILE A 22 25.581 20.333 21.573 1.00 0.00 H new ATOM 346 N GLY A 23 24.286 13.994 21.997 1.00 0.00 N ATOM 347 CA GLY A 23 23.752 12.996 22.923 1.00 0.00 C ATOM 348 C GLY A 23 22.294 13.261 23.286 1.00 0.00 C ATOM 349 O GLY A 23 22.009 13.994 24.230 1.00 0.00 O ATOM 0 H GLY A 23 24.436 13.619 21.060 1.00 0.00 H new ATOM 0 HA2 GLY A 23 23.838 12.006 22.475 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.354 12.988 23.832 1.00 0.00 H new ATOM 353 N GLU A 24 21.372 12.669 22.530 1.00 0.00 N ATOM 354 CA GLU A 24 19.905 12.776 22.695 1.00 0.00 C ATOM 355 C GLU A 24 19.315 14.192 22.481 1.00 0.00 C ATOM 356 O GLU A 24 18.111 14.394 22.628 1.00 0.00 O ATOM 357 CB GLU A 24 19.433 12.153 24.034 1.00 0.00 C ATOM 358 CG GLU A 24 20.018 10.758 24.330 1.00 0.00 C ATOM 359 CD GLU A 24 19.466 10.115 25.614 1.00 0.00 C ATOM 360 OE1 GLU A 24 19.353 8.865 25.661 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.161 10.819 26.613 1.00 0.00 O1- ATOM 0 H GLU A 24 21.629 12.071 21.745 1.00 0.00 H new ATOM 0 HA GLU A 24 19.496 12.187 21.874 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.702 12.826 24.848 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.345 12.083 24.024 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.810 10.100 23.486 1.00 0.00 H new ATOM 0 HG3 GLU A 24 21.102 10.838 24.412 1.00 0.00 H new ATOM 368 N GLU A 25 20.128 15.187 22.114 1.00 0.00 N ATOM 369 CA GLU A 25 19.733 16.588 21.907 1.00 0.00 C ATOM 370 C GLU A 25 20.438 17.210 20.686 1.00 0.00 C ATOM 371 O GLU A 25 21.619 16.944 20.461 1.00 0.00 O ATOM 372 CB GLU A 25 20.022 17.370 23.200 1.00 0.00 C ATOM 373 CG GLU A 25 19.602 18.844 23.144 1.00 0.00 C ATOM 374 CD GLU A 25 19.584 19.452 24.544 1.00 0.00 C ATOM 375 OE1 GLU A 25 18.495 19.819 25.047 1.00 0.00 O ATOM 376 OE2 GLU A 25 20.663 19.578 25.166 1.00 0.00 O1- ATOM 0 H GLU A 25 21.122 15.034 21.945 1.00 0.00 H new ATOM 0 HA GLU A 25 18.667 16.636 21.687 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.504 16.886 24.028 1.00 0.00 H new ATOM 0 HB3 GLU A 25 21.089 17.315 23.415 1.00 0.00 H new ATOM 0 HG2 GLU A 25 20.292 19.400 22.509 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.614 18.929 22.692 1.00 0.00 H new ATOM 383 N CYS A 26 19.741 18.048 19.908 1.00 0.00 N ATOM 384 CA CYS A 26 20.298 18.779 18.758 1.00 0.00 C ATOM 385 C CYS A 26 20.349 20.299 18.998 1.00 0.00 C ATOM 386 O CYS A 26 19.453 20.869 19.629 1.00 0.00 O ATOM 387 CB CYS A 26 19.528 18.417 17.479 1.00 0.00 C ATOM 388 SG CYS A 26 20.321 18.907 15.917 1.00 0.00 S ATOM 0 H CYS A 26 18.752 18.242 20.062 1.00 0.00 H new ATOM 0 HA CYS A 26 21.334 18.467 18.630 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.372 17.338 17.464 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.543 18.881 17.526 1.00 0.00 H new ATOM 393 N LYS A 27 21.404 20.939 18.479 1.00 0.00 N ATOM 394 CA LYS A 27 21.711 22.380 18.577 1.00 0.00 C ATOM 395 C LYS A 27 22.538 22.831 17.358 1.00 0.00 C ATOM 396 O LYS A 27 23.207 22.001 16.732 1.00 0.00 O ATOM 397 CB LYS A 27 22.440 22.648 19.914 1.00 0.00 C ATOM 398 CG LYS A 27 21.502 23.200 21.003 1.00 0.00 C ATOM 399 CD LYS A 27 21.970 22.933 22.443 1.00 0.00 C ATOM 400 CE LYS A 27 23.363 23.500 22.753 1.00 0.00 C ATOM 401 NZ LYS A 27 23.719 23.338 24.186 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.113 20.437 17.945 1.00 0.00 H new ATOM 0 HA LYS A 27 20.792 22.966 18.569 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.894 21.722 20.267 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.251 23.357 19.745 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.396 24.276 20.862 1.00 0.00 H new ATOM 0 HG3 LYS A 27 20.513 22.762 20.869 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.249 23.365 23.136 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.977 21.857 22.620 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.106 22.996 22.135 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.392 24.557 22.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 24.666 23.733 24.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 23.024 23.840 24.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 23.716 22.328 24.432 1.00 0.00 H new ATOM 415 N CYS A 28 22.494 24.116 17.009 1.00 0.00 N ATOM 416 CA CYS A 28 23.121 24.654 15.796 1.00 0.00 C ATOM 417 C CYS A 28 24.622 24.979 15.953 1.00 0.00 C ATOM 418 O CYS A 28 25.105 25.213 17.068 1.00 0.00 O ATOM 419 CB CYS A 28 22.356 25.895 15.325 1.00 0.00 C ATOM 420 SG CYS A 28 20.570 25.675 15.036 1.00 0.00 S ATOM 0 H CYS A 28 22.016 24.824 17.566 1.00 0.00 H new ATOM 0 HA CYS A 28 23.066 23.864 15.047 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.489 26.682 16.067 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.812 26.249 14.400 1.00 0.00 H new ATOM 425 N VAL A 29 25.346 25.057 14.824 1.00 0.00 N ATOM 426 CA VAL A 29 26.796 25.328 14.758 1.00 0.00 C ATOM 427 C VAL A 29 27.182 26.149 13.517 1.00 0.00 C ATOM 428 O VAL A 29 26.605 25.942 12.446 1.00 0.00 O ATOM 429 CB VAL A 29 27.662 24.047 14.811 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.404 23.186 16.051 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.543 23.153 13.569 1.00 0.00 C ATOM 0 H VAL A 29 24.928 24.930 13.903 1.00 0.00 H new ATOM 0 HA VAL A 29 27.006 25.914 15.652 1.00 0.00 H new ATOM 0 HB VAL A 29 28.676 24.445 14.853 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.045 22.305 16.022 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.623 23.765 16.948 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.360 22.874 16.067 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.182 22.278 13.688 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.508 22.833 13.449 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.855 23.712 12.687 1.00 0.00 H new ATOM 441 N PRO A 30 28.172 27.061 13.610 1.00 0.00 N ATOM 442 CA PRO A 30 28.669 27.857 12.477 1.00 0.00 C ATOM 443 C PRO A 30 29.692 27.104 11.603 1.00 0.00 C ATOM 444 O PRO A 30 30.190 27.637 10.605 1.00 0.00 O ATOM 445 CB PRO A 30 29.308 29.076 13.150 1.00 0.00 C ATOM 446 CG PRO A 30 29.926 28.489 14.419 1.00 0.00 C ATOM 447 CD PRO A 30 28.900 27.430 14.828 1.00 0.00 C ATOM 0 HA PRO A 30 27.867 28.109 11.783 1.00 0.00 H new ATOM 0 HB2 PRO A 30 30.061 29.540 12.513 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.569 29.843 13.380 1.00 0.00 H new ATOM 0 HG2 PRO A 30 30.906 28.052 14.228 1.00 0.00 H new ATOM 0 HG3 PRO A 30 30.059 29.245 15.193 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.393 26.561 15.263 1.00 0.00 H new ATOM 0 HD3 PRO A 30 28.219 27.822 15.583 1.00 0.00 H new ATOM 455 N HIS A 31 30.067 25.890 12.019 1.00 0.00 N ATOM 456 CA HIS A 31 31.108 25.059 11.400 1.00 0.00 C ATOM 457 C HIS A 31 30.720 24.492 10.037 1.00 0.00 C ATOM 458 O HIS A 31 29.518 24.236 9.795 1.00 0.00 O ATOM 459 CB HIS A 31 31.534 23.957 12.386 1.00 0.00 C ATOM 460 CG HIS A 31 31.842 24.431 13.786 1.00 0.00 C ATOM 461 ND1 HIS A 31 32.639 25.530 14.128 1.00 0.00 N ATOM 462 CD2 HIS A 31 31.381 23.849 14.931 1.00 0.00 C ATOM 463 CE1 HIS A 31 32.619 25.587 15.473 1.00 0.00 C ATOM 464 NE2 HIS A 31 31.872 24.592 15.983 1.00 0.00 N ATOM 465 OXT HIS A 31 31.651 24.302 9.223 1.00 0.00 O1- ATOM 0 H HIS A 31 29.638 25.441 12.828 1.00 0.00 H new ATOM 0 HA HIS A 31 31.959 25.706 11.190 1.00 0.00 H new ATOM 0 HB2 HIS A 31 30.740 23.212 12.438 1.00 0.00 H new ATOM 0 HB3 HIS A 31 32.416 23.456 11.987 1.00 0.00 H new ATOM 0 HD2 HIS A 31 30.752 22.974 15.000 1.00 0.00 H new ATOM 0 HE1 HIS A 31 33.133 26.331 16.063 1.00 0.00 H new ATOM 0 HE2 HIS A 31 31.699 24.418 16.973 1.00 0.00 H new TER 473 HIS A 31