USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 238 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+ -118:sc= 0.114 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.176 K(o=0.18,f=-9.2!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 70:sc= 0.0563 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 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 36.876 26.089 14.874 1.00 0.00 N ATOM 2 CA ALA A 1 35.913 25.140 15.457 1.00 0.00 C ATOM 3 C ALA A 1 34.878 24.722 14.414 1.00 0.00 C ATOM 4 O ALA A 1 34.875 25.229 13.292 1.00 0.00 O ATOM 5 CB ALA A 1 35.269 25.720 16.725 1.00 0.00 C ATOM 0 H1 ALA A 1 37.830 25.676 14.902 1.00 0.00 H new ATOM 0 H2 ALA A 1 36.613 26.288 13.888 1.00 0.00 H new ATOM 0 H3 ALA A 1 36.866 26.974 15.420 1.00 0.00 H new ATOM 0 HA ALA A 1 36.446 24.239 15.762 1.00 0.00 H new ATOM 0 HB1 ALA A 1 34.562 25.000 17.136 1.00 0.00 H new ATOM 0 HB2 ALA A 1 36.043 25.930 17.463 1.00 0.00 H new ATOM 0 HB3 ALA A 1 34.744 26.643 16.477 1.00 0.00 H new ATOM 13 N PHE A 2 34.021 23.763 14.770 1.00 0.00 N ATOM 14 CA PHE A 2 33.098 23.052 13.882 1.00 0.00 C ATOM 15 C PHE A 2 31.722 22.830 14.543 1.00 0.00 C ATOM 16 O PHE A 2 31.152 21.742 14.448 1.00 0.00 O ATOM 17 CB PHE A 2 33.746 21.728 13.438 1.00 0.00 C ATOM 18 CG PHE A 2 35.191 21.830 12.982 1.00 0.00 C ATOM 19 CD1 PHE A 2 35.491 22.118 11.637 1.00 0.00 C ATOM 20 CD2 PHE A 2 36.234 21.663 13.919 1.00 0.00 C ATOM 21 CE1 PHE A 2 36.831 22.250 11.231 1.00 0.00 C ATOM 22 CE2 PHE A 2 37.571 21.810 13.518 1.00 0.00 C ATOM 23 CZ PHE A 2 37.866 22.105 12.173 1.00 0.00 C ATOM 0 H PHE A 2 33.948 23.444 15.736 1.00 0.00 H new ATOM 0 HA PHE A 2 32.910 23.665 13.000 1.00 0.00 H new ATOM 0 HB2 PHE A 2 33.693 21.022 14.267 1.00 0.00 H new ATOM 0 HB3 PHE A 2 33.155 21.309 12.624 1.00 0.00 H new ATOM 0 HD1 PHE A 2 34.694 22.237 10.918 1.00 0.00 H new ATOM 0 HD2 PHE A 2 36.003 21.422 14.946 1.00 0.00 H new ATOM 0 HE1 PHE A 2 37.065 22.462 10.198 1.00 0.00 H new ATOM 0 HE2 PHE A 2 38.369 21.698 14.237 1.00 0.00 H new ATOM 0 HZ PHE A 2 38.894 22.221 11.862 1.00 0.00 H new ATOM 33 N CYS A 3 31.203 23.833 15.256 1.00 0.00 N ATOM 34 CA CYS A 3 29.940 23.741 15.991 1.00 0.00 C ATOM 35 C CYS A 3 29.147 25.061 15.971 1.00 0.00 C ATOM 36 O CYS A 3 29.621 26.105 16.431 1.00 0.00 O ATOM 37 CB CYS A 3 30.237 23.255 17.414 1.00 0.00 C ATOM 38 SG CYS A 3 28.783 23.007 18.468 1.00 0.00 S ATOM 0 H CYS A 3 31.655 24.744 15.340 1.00 0.00 H new ATOM 0 HA CYS A 3 29.291 23.019 15.496 1.00 0.00 H new ATOM 0 HB2 CYS A 3 30.785 22.315 17.352 1.00 0.00 H new ATOM 0 HB3 CYS A 3 30.896 23.977 17.897 1.00 0.00 H new ATOM 43 N ASN A 4 27.918 25.002 15.450 1.00 0.00 N ATOM 44 CA ASN A 4 26.915 26.053 15.522 1.00 0.00 C ATOM 45 C ASN A 4 26.223 25.997 16.893 1.00 0.00 C ATOM 46 O ASN A 4 25.523 25.028 17.213 1.00 0.00 O ATOM 47 CB ASN A 4 25.923 25.853 14.363 1.00 0.00 C ATOM 48 CG ASN A 4 24.812 26.889 14.304 1.00 0.00 C ATOM 49 OD1 ASN A 4 24.382 27.456 15.294 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.283 27.153 13.141 1.00 0.00 N ATOM 0 H ASN A 4 27.586 24.180 14.945 1.00 0.00 H new ATOM 0 HA ASN A 4 27.365 27.041 15.423 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.473 25.873 13.422 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.476 24.863 14.450 1.00 0.00 H new ATOM 0 HD21 ASN A 4 23.520 27.826 13.069 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.632 26.686 12.304 1.00 0.00 H new ATOM 57 N LEU A 5 26.393 27.063 17.671 1.00 0.00 N ATOM 58 CA LEU A 5 25.815 27.196 19.006 1.00 0.00 C ATOM 59 C LEU A 5 24.280 27.270 18.967 1.00 0.00 C ATOM 60 O LEU A 5 23.622 26.584 19.745 1.00 0.00 O ATOM 61 CB LEU A 5 26.450 28.417 19.699 1.00 0.00 C ATOM 62 CG LEU A 5 25.992 28.639 21.153 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.353 27.460 22.058 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.665 29.891 21.716 1.00 0.00 C ATOM 0 H LEU A 5 26.945 27.872 17.387 1.00 0.00 H new ATOM 0 HA LEU A 5 26.042 26.303 19.589 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.534 28.302 19.687 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.217 29.310 19.118 1.00 0.00 H new ATOM 0 HG LEU A 5 24.907 28.746 21.135 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.010 27.662 23.073 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.872 26.555 21.686 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.434 27.321 22.061 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.340 30.047 22.745 1.00 0.00 H new ATOM 0 HD22 LEU A 5 27.747 29.764 21.692 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.388 30.756 21.113 1.00 0.00 H new ATOM 76 N ARG A 6 23.696 28.024 18.026 1.00 0.00 N ATOM 77 CA ARG A 6 22.237 28.178 17.862 1.00 0.00 C ATOM 78 C ARG A 6 21.547 26.867 17.466 1.00 0.00 C ATOM 79 O ARG A 6 20.530 26.522 18.070 1.00 0.00 O ATOM 80 CB ARG A 6 21.933 29.293 16.838 1.00 0.00 C ATOM 81 CG ARG A 6 21.618 30.646 17.494 1.00 0.00 C ATOM 82 CD ARG A 6 22.766 31.268 18.297 1.00 0.00 C ATOM 83 NE ARG A 6 23.793 31.859 17.422 1.00 0.00 N ATOM 84 CZ ARG A 6 24.710 32.733 17.790 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.984 33.023 19.027 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.391 33.358 16.887 1.00 0.00 N ATOM 0 H ARG A 6 24.232 28.557 17.341 1.00 0.00 H new ATOM 0 HA ARG A 6 21.828 28.462 18.832 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.788 29.409 16.172 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.087 28.990 16.221 1.00 0.00 H new ATOM 0 HG2 ARG A 6 21.319 31.348 16.715 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.761 30.520 18.155 1.00 0.00 H new ATOM 0 HD2 ARG A 6 22.370 32.036 18.961 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.222 30.505 18.928 1.00 0.00 H new ATOM 0 HE ARG A 6 23.795 31.567 16.445 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.476 32.564 19.783 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.707 33.710 19.242 1.00 0.00 H new ATOM 0 HH21 ARG A 6 25.217 33.174 15.899 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.102 34.036 17.162 1.00 0.00 H new ATOM 100 N ARG A 7 22.129 26.105 16.528 1.00 0.00 N ATOM 101 CA ARG A 7 21.634 24.784 16.075 1.00 0.00 C ATOM 102 C ARG A 7 21.606 23.743 17.203 1.00 0.00 C ATOM 103 O ARG A 7 20.802 22.808 17.158 1.00 0.00 O ATOM 104 CB ARG A 7 22.488 24.311 14.882 1.00 0.00 C ATOM 105 CG ARG A 7 21.911 23.083 14.155 1.00 0.00 C ATOM 106 CD ARG A 7 22.761 22.625 12.959 1.00 0.00 C ATOM 107 NE ARG A 7 22.736 23.588 11.840 1.00 0.00 N ATOM 108 CZ ARG A 7 23.567 23.616 10.811 1.00 0.00 C ATOM 109 NH1 ARG A 7 24.479 22.709 10.618 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 23.472 24.579 9.949 1.00 0.00 N ATOM 0 H ARG A 7 22.981 26.393 16.047 1.00 0.00 H new ATOM 0 HA ARG A 7 20.597 24.895 15.757 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.587 25.130 14.170 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.491 24.074 15.236 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.821 22.260 14.864 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.904 23.316 13.808 1.00 0.00 H new ATOM 0 HD2 ARG A 7 23.791 22.480 13.285 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.398 21.659 12.609 1.00 0.00 H new ATOM 0 HE ARG A 7 22.007 24.301 11.863 1.00 0.00 H new ATOM 0 HH11 ARG A 7 24.575 21.935 11.275 1.00 0.00 H new ATOM 0 HH12 ARG A 7 25.098 22.772 9.810 1.00 0.00 H new ATOM 0 HH21 ARG A 7 22.763 25.303 10.069 1.00 0.00 H new ATOM 0 HH22 ARG A 7 24.106 24.613 9.151 1.00 0.00 H new ATOM 124 N CYS A 8 22.452 23.917 18.218 1.00 0.00 N ATOM 125 CA CYS A 8 22.416 23.151 19.462 1.00 0.00 C ATOM 126 C CYS A 8 21.443 23.744 20.499 1.00 0.00 C ATOM 127 O CYS A 8 20.565 23.038 20.992 1.00 0.00 O ATOM 128 CB CYS A 8 23.838 23.054 20.012 1.00 0.00 C ATOM 129 SG CYS A 8 23.965 22.076 21.525 1.00 0.00 S ATOM 0 H CYS A 8 23.199 24.611 18.197 1.00 0.00 H new ATOM 0 HA CYS A 8 22.034 22.153 19.247 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.483 22.615 19.251 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.212 24.059 20.207 1.00 0.00 H new ATOM 134 N GLU A 9 21.531 25.044 20.799 1.00 0.00 N ATOM 135 CA GLU A 9 20.695 25.726 21.798 1.00 0.00 C ATOM 136 C GLU A 9 19.189 25.606 21.516 1.00 0.00 C ATOM 137 O GLU A 9 18.415 25.476 22.464 1.00 0.00 O ATOM 138 CB GLU A 9 21.065 27.217 21.888 1.00 0.00 C ATOM 139 CG GLU A 9 22.243 27.533 22.823 1.00 0.00 C ATOM 140 CD GLU A 9 22.279 29.035 23.148 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.226 29.864 22.205 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.256 29.408 24.346 1.00 0.00 O1- ATOM 0 H GLU A 9 22.199 25.667 20.345 1.00 0.00 H new ATOM 0 HA GLU A 9 20.896 25.224 22.744 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.306 27.578 20.888 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.191 27.774 22.226 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.150 26.957 23.744 1.00 0.00 H new ATOM 0 HG3 GLU A 9 23.180 27.233 22.353 1.00 0.00 H new ATOM 149 N LEU A 10 18.751 25.615 20.249 1.00 0.00 N ATOM 150 CA LEU A 10 17.341 25.378 19.912 1.00 0.00 C ATOM 151 C LEU A 10 16.900 23.946 20.270 1.00 0.00 C ATOM 152 O LEU A 10 15.784 23.748 20.750 1.00 0.00 O ATOM 153 CB LEU A 10 17.065 25.774 18.444 1.00 0.00 C ATOM 154 CG LEU A 10 17.549 24.803 17.346 1.00 0.00 C ATOM 155 CD1 LEU A 10 16.481 23.768 16.976 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.872 25.569 16.064 1.00 0.00 C ATOM 0 H LEU A 10 19.352 25.784 19.442 1.00 0.00 H new ATOM 0 HA LEU A 10 16.716 26.024 20.528 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.989 25.907 18.327 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.527 26.745 18.264 1.00 0.00 H new ATOM 0 HG LEU A 10 18.428 24.302 17.752 1.00 0.00 H new ATOM 0 HD11 LEU A 10 16.868 23.108 16.200 1.00 0.00 H new ATOM 0 HD12 LEU A 10 16.223 23.181 17.857 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.592 24.279 16.607 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.212 24.871 15.299 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.978 26.085 15.713 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.657 26.299 16.264 1.00 0.00 H new ATOM 168 N SER A 11 17.789 22.959 20.121 1.00 0.00 N ATOM 169 CA SER A 11 17.532 21.564 20.497 1.00 0.00 C ATOM 170 C SER A 11 17.467 21.395 22.020 1.00 0.00 C ATOM 171 O SER A 11 16.577 20.717 22.537 1.00 0.00 O ATOM 172 CB SER A 11 18.604 20.658 19.873 1.00 0.00 C ATOM 173 OG SER A 11 18.259 19.294 20.003 1.00 0.00 O ATOM 0 H SER A 11 18.720 23.108 19.731 1.00 0.00 H new ATOM 0 HA SER A 11 16.557 21.270 20.109 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.725 20.906 18.819 1.00 0.00 H new ATOM 0 HB3 SER A 11 19.564 20.841 20.356 1.00 0.00 H new ATOM 0 HG SER A 11 18.957 18.740 19.596 1.00 0.00 H new ATOM 179 N CYS A 12 18.344 22.081 22.762 1.00 0.00 N ATOM 180 CA CYS A 12 18.346 22.062 24.228 1.00 0.00 C ATOM 181 C CYS A 12 17.164 22.824 24.841 1.00 0.00 C ATOM 182 O CYS A 12 16.626 22.397 25.863 1.00 0.00 O ATOM 183 CB CYS A 12 19.667 22.615 24.762 1.00 0.00 C ATOM 184 SG CYS A 12 21.144 21.847 24.049 1.00 0.00 S ATOM 0 H CYS A 12 19.075 22.667 22.360 1.00 0.00 H new ATOM 0 HA CYS A 12 18.235 21.020 24.528 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.702 23.687 24.570 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.691 22.484 25.844 1.00 0.00 H new ATOM 189 N ARG A 13 16.686 23.894 24.191 1.00 0.00 N ATOM 190 CA ARG A 13 15.468 24.614 24.579 1.00 0.00 C ATOM 191 C ARG A 13 14.212 23.745 24.433 1.00 0.00 C ATOM 192 O ARG A 13 13.275 23.905 25.211 1.00 0.00 O ATOM 193 CB ARG A 13 15.423 25.897 23.743 1.00 0.00 C ATOM 194 CG ARG A 13 14.264 26.848 24.077 1.00 0.00 C ATOM 195 CD ARG A 13 14.340 28.101 23.195 1.00 0.00 C ATOM 196 NE ARG A 13 14.225 27.742 21.770 1.00 0.00 N ATOM 197 CZ ARG A 13 14.576 28.458 20.724 1.00 0.00 C ATOM 198 NH1 ARG A 13 15.148 29.625 20.807 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 14.380 27.999 19.525 1.00 0.00 N ATOM 0 H ARG A 13 17.143 24.289 23.369 1.00 0.00 H new ATOM 0 HA ARG A 13 15.489 24.871 25.638 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.363 26.433 23.876 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.358 25.625 22.690 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.311 26.342 23.922 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.307 27.131 25.129 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.542 28.792 23.467 1.00 0.00 H new ATOM 0 HD3 ARG A 13 15.283 28.618 23.370 1.00 0.00 H new ATOM 0 HE ARG A 13 13.824 26.826 21.571 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.347 30.031 21.721 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.397 30.133 19.958 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.953 27.082 19.393 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.653 28.556 18.715 1.00 0.00 H new ATOM 213 N SER A 14 14.206 22.756 23.534 1.00 0.00 N ATOM 214 CA SER A 14 13.151 21.723 23.472 1.00 0.00 C ATOM 215 C SER A 14 13.208 20.715 24.639 1.00 0.00 C ATOM 216 O SER A 14 12.220 20.026 24.910 1.00 0.00 O ATOM 217 CB SER A 14 13.200 20.989 22.126 1.00 0.00 C ATOM 218 OG SER A 14 13.123 21.918 21.056 1.00 0.00 O ATOM 0 H SER A 14 14.931 22.643 22.825 1.00 0.00 H new ATOM 0 HA SER A 14 12.201 22.248 23.568 1.00 0.00 H new ATOM 0 HB2 SER A 14 14.123 20.413 22.051 1.00 0.00 H new ATOM 0 HB3 SER A 14 12.375 20.279 22.061 1.00 0.00 H new ATOM 0 HG SER A 14 13.951 22.440 21.016 1.00 0.00 H new ATOM 224 N LEU A 15 14.330 20.659 25.372 1.00 0.00 N ATOM 225 CA LEU A 15 14.523 19.921 26.636 1.00 0.00 C ATOM 226 C LEU A 15 14.412 20.821 27.894 1.00 0.00 C ATOM 227 O LEU A 15 14.524 20.325 29.021 1.00 0.00 O ATOM 228 CB LEU A 15 15.894 19.205 26.605 1.00 0.00 C ATOM 229 CG LEU A 15 16.195 18.361 25.353 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.598 17.760 25.461 1.00 0.00 C ATOM 231 CD2 LEU A 15 15.198 17.219 25.162 1.00 0.00 C ATOM 0 H LEU A 15 15.175 21.153 25.086 1.00 0.00 H new ATOM 0 HA LEU A 15 13.716 19.192 26.713 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.676 19.958 26.706 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.961 18.557 27.479 1.00 0.00 H new ATOM 0 HG LEU A 15 16.117 19.030 24.496 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.808 17.163 24.573 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.332 18.562 25.541 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.655 17.126 26.346 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.457 16.656 24.265 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.232 16.558 26.028 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.193 17.627 25.057 1.00 0.00 H new ATOM 243 N GLY A 16 14.217 22.135 27.701 1.00 0.00 N ATOM 244 CA GLY A 16 14.091 23.168 28.740 1.00 0.00 C ATOM 245 C GLY A 16 15.394 23.854 29.190 1.00 0.00 C ATOM 246 O GLY A 16 15.329 24.705 30.083 1.00 0.00 O ATOM 0 H GLY A 16 14.139 22.527 26.762 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.409 23.937 28.376 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.624 22.716 29.615 1.00 0.00 H new ATOM 250 N LEU A 17 16.555 23.512 28.609 1.00 0.00 N ATOM 251 CA LEU A 17 17.892 23.953 29.063 1.00 0.00 C ATOM 252 C LEU A 17 18.591 24.887 28.051 1.00 0.00 C ATOM 253 O LEU A 17 18.025 25.235 27.011 1.00 0.00 O ATOM 254 CB LEU A 17 18.819 22.750 29.401 1.00 0.00 C ATOM 255 CG LEU A 17 18.259 21.327 29.532 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.411 20.349 29.790 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.287 21.143 30.701 1.00 0.00 C ATOM 0 H LEU A 17 16.595 22.906 27.790 1.00 0.00 H new ATOM 0 HA LEU A 17 17.715 24.524 29.975 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.592 22.718 28.633 1.00 0.00 H new ATOM 0 HB3 LEU A 17 19.315 22.985 30.343 1.00 0.00 H new ATOM 0 HG LEU A 17 17.728 21.141 28.599 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.016 19.338 29.883 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.115 20.388 28.958 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.923 20.625 30.712 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.937 20.111 30.724 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.795 21.375 31.637 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.436 21.812 30.575 1.00 0.00 H new ATOM 269 N LEU A 18 19.828 25.284 28.363 1.00 0.00 N ATOM 270 CA LEU A 18 20.774 25.919 27.435 1.00 0.00 C ATOM 271 C LEU A 18 21.631 24.843 26.745 1.00 0.00 C ATOM 272 O LEU A 18 21.526 23.651 27.035 1.00 0.00 O ATOM 273 CB LEU A 18 21.670 26.925 28.192 1.00 0.00 C ATOM 274 CG LEU A 18 20.942 28.195 28.651 1.00 0.00 C ATOM 275 CD1 LEU A 18 21.884 29.048 29.501 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.450 29.049 27.481 1.00 0.00 C ATOM 0 H LEU A 18 20.214 25.169 29.300 1.00 0.00 H new ATOM 0 HA LEU A 18 20.216 26.463 26.673 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.097 26.429 29.064 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.502 27.209 27.548 1.00 0.00 H new ATOM 0 HG LEU A 18 20.074 27.870 29.224 1.00 0.00 H new ATOM 0 HD11 LEU A 18 21.365 29.950 29.826 1.00 0.00 H new ATOM 0 HD12 LEU A 18 22.203 28.478 30.374 1.00 0.00 H new ATOM 0 HD13 LEU A 18 22.757 29.325 28.910 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.943 29.934 27.865 1.00 0.00 H new ATOM 0 HD22 LEU A 18 21.300 29.354 26.870 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.756 28.468 26.873 1.00 0.00 H new ATOM 288 N GLY A 19 22.507 25.264 25.838 1.00 0.00 N ATOM 289 CA GLY A 19 23.528 24.417 25.210 1.00 0.00 C ATOM 290 C GLY A 19 24.887 25.112 25.098 1.00 0.00 C ATOM 291 O GLY A 19 24.943 26.340 25.013 1.00 0.00 O ATOM 0 H GLY A 19 22.531 26.229 25.507 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.640 23.501 25.789 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.191 24.126 24.215 1.00 0.00 H new ATOM 295 N LYS A 20 25.974 24.327 25.094 1.00 0.00 N ATOM 296 CA LYS A 20 27.358 24.807 24.883 1.00 0.00 C ATOM 297 C LYS A 20 28.152 23.878 23.954 1.00 0.00 C ATOM 298 O LYS A 20 28.184 22.660 24.152 1.00 0.00 O ATOM 299 CB LYS A 20 28.042 25.122 26.232 1.00 0.00 C ATOM 300 CG LYS A 20 28.453 23.906 27.084 1.00 0.00 C ATOM 301 CD LYS A 20 29.926 23.509 26.879 1.00 0.00 C ATOM 302 CE LYS A 20 30.882 24.439 27.647 1.00 0.00 C ATOM 303 NZ LYS A 20 32.289 23.973 27.586 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.920 23.319 25.240 1.00 0.00 H new ATOM 0 HA LYS A 20 27.326 25.755 24.346 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.932 25.719 26.034 1.00 0.00 H new ATOM 0 HB3 LYS A 20 27.367 25.742 26.822 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.285 24.132 28.137 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.814 23.059 26.833 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.075 22.481 27.210 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.166 23.539 25.816 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.817 25.445 27.234 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.567 24.501 28.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.896 24.630 28.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.359 23.023 28.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.601 23.939 26.594 1.00 0.00 H new ATOM 317 N CYS A 21 28.769 24.457 22.926 1.00 0.00 N ATOM 318 CA CYS A 21 29.645 23.756 21.989 1.00 0.00 C ATOM 319 C CYS A 21 30.977 23.381 22.656 1.00 0.00 C ATOM 320 O CYS A 21 31.460 24.067 23.559 1.00 0.00 O ATOM 321 CB CYS A 21 29.906 24.631 20.753 1.00 0.00 C ATOM 322 SG CYS A 21 28.575 24.736 19.527 1.00 0.00 S ATOM 0 H CYS A 21 28.671 25.450 22.716 1.00 0.00 H new ATOM 0 HA CYS A 21 29.146 22.838 21.680 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.133 25.641 21.094 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.799 24.255 20.253 1.00 0.00 H new ATOM 327 N ILE A 22 31.595 22.303 22.181 1.00 0.00 N ATOM 328 CA ILE A 22 32.919 21.832 22.599 1.00 0.00 C ATOM 329 C ILE A 22 33.736 21.372 21.379 1.00 0.00 C ATOM 330 O ILE A 22 33.989 20.188 21.156 1.00 0.00 O ATOM 331 CB ILE A 22 32.770 20.845 23.781 1.00 0.00 C ATOM 332 CG1 ILE A 22 34.140 20.516 24.412 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.973 19.570 23.443 1.00 0.00 C ATOM 334 CD1 ILE A 22 34.009 19.991 25.850 1.00 0.00 C ATOM 0 H ILE A 22 31.174 21.709 21.467 1.00 0.00 H new ATOM 0 HA ILE A 22 33.531 22.636 23.009 1.00 0.00 H new ATOM 0 HB ILE A 22 32.166 21.366 24.524 1.00 0.00 H new ATOM 0 HG12 ILE A 22 34.650 19.771 23.801 1.00 0.00 H new ATOM 0 HG13 ILE A 22 34.763 21.411 24.410 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.915 18.932 24.325 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.966 19.843 23.126 1.00 0.00 H new ATOM 0 HG23 ILE A 22 32.473 19.031 22.638 1.00 0.00 H new ATOM 0 HD11 ILE A 22 35.000 19.774 26.250 1.00 0.00 H new ATOM 0 HD12 ILE A 22 33.525 20.745 26.470 1.00 0.00 H new ATOM 0 HD13 ILE A 22 33.410 19.081 25.852 1.00 0.00 H new ATOM 346 N GLY A 23 34.104 22.343 20.540 1.00 0.00 N ATOM 347 CA GLY A 23 34.948 22.181 19.354 1.00 0.00 C ATOM 348 C GLY A 23 34.205 21.626 18.141 1.00 0.00 C ATOM 349 O GLY A 23 34.005 22.324 17.151 1.00 0.00 O ATOM 0 H GLY A 23 33.807 23.309 20.676 1.00 0.00 H new ATOM 0 HA2 GLY A 23 35.381 23.147 19.093 1.00 0.00 H new ATOM 0 HA3 GLY A 23 35.776 21.515 19.597 1.00 0.00 H new ATOM 353 N GLU A 24 33.773 20.371 18.228 1.00 0.00 N ATOM 354 CA GLU A 24 33.152 19.590 17.140 1.00 0.00 C ATOM 355 C GLU A 24 31.942 18.750 17.603 1.00 0.00 C ATOM 356 O GLU A 24 31.483 17.842 16.905 1.00 0.00 O ATOM 357 CB GLU A 24 34.217 18.777 16.398 1.00 0.00 C ATOM 358 CG GLU A 24 35.029 17.863 17.316 1.00 0.00 C ATOM 359 CD GLU A 24 36.310 18.540 17.825 1.00 0.00 C ATOM 360 OE1 GLU A 24 36.448 18.753 19.051 1.00 0.00 O ATOM 361 OE2 GLU A 24 37.206 18.864 17.003 1.00 0.00 O1- ATOM 0 H GLU A 24 33.845 19.838 19.095 1.00 0.00 H new ATOM 0 HA GLU A 24 32.723 20.294 16.427 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.733 18.173 15.631 1.00 0.00 H new ATOM 0 HB3 GLU A 24 34.894 19.460 15.886 1.00 0.00 H new ATOM 0 HG2 GLU A 24 34.415 17.567 18.166 1.00 0.00 H new ATOM 0 HG3 GLU A 24 35.291 16.951 16.779 1.00 0.00 H new ATOM 368 N ALA A 25 31.416 19.074 18.785 1.00 0.00 N ATOM 369 CA ALA A 25 30.218 18.508 19.402 1.00 0.00 C ATOM 370 C ALA A 25 29.547 19.566 20.299 1.00 0.00 C ATOM 371 O ALA A 25 30.087 20.662 20.472 1.00 0.00 O ATOM 372 CB ALA A 25 30.627 17.257 20.189 1.00 0.00 C ATOM 0 H ALA A 25 31.845 19.787 19.375 1.00 0.00 H new ATOM 0 HA ALA A 25 29.488 18.218 18.647 1.00 0.00 H new ATOM 0 HB1 ALA A 25 29.746 16.818 20.658 1.00 0.00 H new ATOM 0 HB2 ALA A 25 31.076 16.531 19.511 1.00 0.00 H new ATOM 0 HB3 ALA A 25 31.349 17.531 20.958 1.00 0.00 H new ATOM 378 N CYS A 26 28.393 19.259 20.894 1.00 0.00 N ATOM 379 CA CYS A 26 27.699 20.160 21.818 1.00 0.00 C ATOM 380 C CYS A 26 26.898 19.393 22.876 1.00 0.00 C ATOM 381 O CYS A 26 26.274 18.375 22.562 1.00 0.00 O ATOM 382 CB CYS A 26 26.786 21.097 21.019 1.00 0.00 C ATOM 383 SG CYS A 26 25.910 22.335 22.008 1.00 0.00 S ATOM 0 H CYS A 26 27.910 18.373 20.748 1.00 0.00 H new ATOM 0 HA CYS A 26 28.447 20.745 22.353 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.386 21.611 20.268 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.052 20.495 20.483 1.00 0.00 H new ATOM 388 N LYS A 27 26.871 19.906 24.110 1.00 0.00 N ATOM 389 CA LYS A 27 26.099 19.348 25.234 1.00 0.00 C ATOM 390 C LYS A 27 25.040 20.338 25.731 1.00 0.00 C ATOM 391 O LYS A 27 25.309 21.533 25.863 1.00 0.00 O ATOM 392 CB LYS A 27 27.070 18.878 26.333 1.00 0.00 C ATOM 393 CG LYS A 27 26.365 18.325 27.585 1.00 0.00 C ATOM 394 CD LYS A 27 27.246 17.310 28.324 1.00 0.00 C ATOM 395 CE LYS A 27 26.659 16.962 29.698 1.00 0.00 C ATOM 396 NZ LYS A 27 27.142 15.645 30.173 1.00 0.00 N1+ ATOM 0 H LYS A 27 27.397 20.742 24.365 1.00 0.00 H new ATOM 0 HA LYS A 27 25.537 18.476 24.901 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.723 18.107 25.924 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.707 19.713 26.624 1.00 0.00 H new ATOM 0 HG2 LYS A 27 26.114 19.147 28.256 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.427 17.852 27.296 1.00 0.00 H new ATOM 0 HD2 LYS A 27 27.341 16.404 27.726 1.00 0.00 H new ATOM 0 HD3 LYS A 27 28.250 17.717 28.447 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.932 17.733 30.418 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.571 16.953 29.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 26.727 15.438 31.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 26.859 14.907 29.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 28.179 15.663 30.252 1.00 0.00 H new ATOM 410 N CYS A 28 23.838 19.837 26.010 1.00 0.00 N ATOM 411 CA CYS A 28 22.788 20.598 26.685 1.00 0.00 C ATOM 412 C CYS A 28 23.075 20.695 28.190 1.00 0.00 C ATOM 413 O CYS A 28 23.441 19.698 28.819 1.00 0.00 O ATOM 414 CB CYS A 28 21.421 19.976 26.389 1.00 0.00 C ATOM 415 SG CYS A 28 20.997 19.903 24.629 1.00 0.00 S ATOM 0 H CYS A 28 23.563 18.884 25.772 1.00 0.00 H new ATOM 0 HA CYS A 28 22.774 21.618 26.301 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.399 18.966 26.798 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.654 20.548 26.912 1.00 0.00 H new ATOM 420 N VAL A 29 22.895 21.885 28.770 1.00 0.00 N ATOM 421 CA VAL A 29 23.339 22.243 30.128 1.00 0.00 C ATOM 422 C VAL A 29 22.304 23.099 30.882 1.00 0.00 C ATOM 423 O VAL A 29 21.673 23.964 30.275 1.00 0.00 O ATOM 424 CB VAL A 29 24.706 22.960 30.088 1.00 0.00 C ATOM 425 CG1 VAL A 29 25.819 22.027 29.599 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.720 24.227 29.220 1.00 0.00 C ATOM 0 H VAL A 29 22.421 22.653 28.295 1.00 0.00 H new ATOM 0 HA VAL A 29 23.445 21.309 30.679 1.00 0.00 H new ATOM 0 HB VAL A 29 24.886 23.259 31.121 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.766 22.567 29.584 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.899 21.172 30.271 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.585 21.677 28.593 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.714 24.673 29.243 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.462 23.967 28.193 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.993 24.941 29.607 1.00 0.00 H new ATOM 436 N PRO A 30 22.117 22.905 32.203 1.00 0.00 N ATOM 437 CA PRO A 30 21.074 23.567 33.004 1.00 0.00 C ATOM 438 C PRO A 30 21.437 24.977 33.510 1.00 0.00 C ATOM 439 O PRO A 30 20.849 25.478 34.471 1.00 0.00 O ATOM 440 CB PRO A 30 20.853 22.605 34.167 1.00 0.00 C ATOM 441 CG PRO A 30 22.257 22.068 34.440 1.00 0.00 C ATOM 442 CD PRO A 30 22.824 21.930 33.030 1.00 0.00 C ATOM 0 HA PRO A 30 20.187 23.751 32.397 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.439 23.113 35.038 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.159 21.806 33.904 1.00 0.00 H new ATOM 0 HG2 PRO A 30 22.844 22.754 35.051 1.00 0.00 H new ATOM 0 HG3 PRO A 30 22.234 21.113 34.966 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.897 22.120 33.023 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.677 20.919 32.650 1.00 0.00 H new ATOM 450 N TYR A 31 22.476 25.573 32.932 1.00 0.00 N ATOM 451 CA TYR A 31 23.136 26.810 33.388 1.00 0.00 C ATOM 452 C TYR A 31 22.228 28.053 33.362 1.00 0.00 C ATOM 453 O TYR A 31 22.613 29.070 33.980 1.00 0.00 O ATOM 454 CB TYR A 31 24.430 27.036 32.579 1.00 0.00 C ATOM 455 CG TYR A 31 25.501 25.945 32.565 1.00 0.00 C ATOM 456 CD1 TYR A 31 25.482 24.829 33.437 1.00 0.00 C ATOM 457 CD2 TYR A 31 26.557 26.071 31.638 1.00 0.00 C ATOM 458 CE1 TYR A 31 26.468 23.823 33.329 1.00 0.00 C ATOM 459 CE2 TYR A 31 27.555 25.081 31.545 1.00 0.00 C ATOM 460 CZ TYR A 31 27.497 23.939 32.368 1.00 0.00 C ATOM 461 OH TYR A 31 28.429 22.959 32.219 1.00 0.00 O ATOM 462 OXT TYR A 31 21.115 28.004 32.778 1.00 0.00 O1- ATOM 0 H TYR A 31 22.908 25.193 32.090 1.00 0.00 H new ATOM 0 HA TYR A 31 23.382 26.668 34.440 1.00 0.00 H new ATOM 0 HB2 TYR A 31 24.142 27.226 31.545 1.00 0.00 H new ATOM 0 HB3 TYR A 31 24.896 27.948 32.953 1.00 0.00 H new ATOM 0 HD1 TYR A 31 24.710 24.747 34.188 1.00 0.00 H new ATOM 0 HD2 TYR A 31 26.601 26.936 30.993 1.00 0.00 H new ATOM 0 HE1 TYR A 31 26.435 22.964 33.982 1.00 0.00 H new ATOM 0 HE2 TYR A 31 28.366 25.198 30.841 1.00 0.00 H new ATOM 0 HH TYR A 31 29.057 23.210 31.510 1.00 0.00 H new TER 472 TYR A 31