USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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+ -127:sc= 0.894 (180deg=-0.00543) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 95:sc= 0.104 USER MOD Single : A 20 LYS NZ :NH3+ -108:sc= 0.35 (180deg=-0.321) 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 8.542 28.304 22.324 1.00 0.00 N ATOM 2 CA ALA A 1 8.431 27.161 23.249 1.00 0.00 C ATOM 3 C ALA A 1 9.679 26.273 23.203 1.00 0.00 C ATOM 4 O ALA A 1 10.412 26.189 24.191 1.00 0.00 O ATOM 5 CB ALA A 1 7.145 26.355 22.998 1.00 0.00 C ATOM 0 H1 ALA A 1 8.359 29.188 22.841 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.500 28.331 21.919 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.845 28.200 21.559 1.00 0.00 H new ATOM 0 HA ALA A 1 8.365 27.565 24.259 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.096 25.520 23.697 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.278 27.000 23.141 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.148 25.973 21.977 1.00 0.00 H new ATOM 13 N PHE A 2 9.911 25.582 22.083 1.00 0.00 N ATOM 14 CA PHE A 2 11.047 24.687 21.825 1.00 0.00 C ATOM 15 C PHE A 2 11.290 24.545 20.312 1.00 0.00 C ATOM 16 O PHE A 2 10.415 24.867 19.507 1.00 0.00 O ATOM 17 CB PHE A 2 10.821 23.319 22.491 1.00 0.00 C ATOM 18 CG PHE A 2 9.454 22.708 22.247 1.00 0.00 C ATOM 19 CD1 PHE A 2 9.166 22.053 21.034 1.00 0.00 C ATOM 20 CD2 PHE A 2 8.453 22.827 23.232 1.00 0.00 C ATOM 21 CE1 PHE A 2 7.877 21.543 20.799 1.00 0.00 C ATOM 22 CE2 PHE A 2 7.169 22.309 22.999 1.00 0.00 C ATOM 23 CZ PHE A 2 6.879 21.674 21.779 1.00 0.00 C ATOM 0 H PHE A 2 9.276 25.634 21.286 1.00 0.00 H new ATOM 0 HA PHE A 2 11.943 25.125 22.265 1.00 0.00 H new ATOM 0 HB2 PHE A 2 11.582 22.626 22.132 1.00 0.00 H new ATOM 0 HB3 PHE A 2 10.969 23.426 23.566 1.00 0.00 H new ATOM 0 HD1 PHE A 2 9.935 21.942 20.284 1.00 0.00 H new ATOM 0 HD2 PHE A 2 8.674 23.318 24.168 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.654 21.050 19.864 1.00 0.00 H new ATOM 0 HE2 PHE A 2 6.405 22.398 23.757 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.888 21.286 21.595 1.00 0.00 H new ATOM 33 N CYS A 3 12.470 24.059 19.915 1.00 0.00 N ATOM 34 CA CYS A 3 12.995 24.230 18.554 1.00 0.00 C ATOM 35 C CYS A 3 12.841 23.015 17.620 1.00 0.00 C ATOM 36 O CYS A 3 12.525 21.907 18.059 1.00 0.00 O ATOM 37 CB CYS A 3 14.424 24.789 18.619 1.00 0.00 C ATOM 38 SG CYS A 3 14.568 26.473 19.271 1.00 0.00 S ATOM 0 H CYS A 3 13.091 23.534 20.530 1.00 0.00 H new ATOM 0 HA CYS A 3 12.355 24.963 18.063 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.028 24.125 19.237 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.851 24.768 17.616 1.00 0.00 H new ATOM 43 N ASN A 4 13.156 23.223 16.334 1.00 0.00 N ATOM 44 CA ASN A 4 13.292 22.207 15.272 1.00 0.00 C ATOM 45 C ASN A 4 14.542 21.313 15.479 1.00 0.00 C ATOM 46 O ASN A 4 15.429 21.186 14.631 1.00 0.00 O ATOM 47 CB ASN A 4 13.277 22.926 13.908 1.00 0.00 C ATOM 48 CG ASN A 4 11.948 23.580 13.557 1.00 0.00 C ATOM 49 OD1 ASN A 4 10.923 23.393 14.194 1.00 0.00 O ATOM 50 ND2 ASN A 4 11.886 24.363 12.508 1.00 0.00 N ATOM 0 H ASN A 4 13.335 24.163 15.982 1.00 0.00 H new ATOM 0 HA ASN A 4 12.450 21.516 15.310 1.00 0.00 H new ATOM 0 HB2 ASN A 4 14.056 23.689 13.904 1.00 0.00 H new ATOM 0 HB3 ASN A 4 13.531 22.207 13.129 1.00 0.00 H new ATOM 0 HD21 ASN A 4 11.000 24.795 12.246 1.00 0.00 H new ATOM 0 HD22 ASN A 4 12.724 24.540 11.954 1.00 0.00 H new ATOM 57 N LEU A 5 14.656 20.739 16.674 1.00 0.00 N ATOM 58 CA LEU A 5 15.907 20.268 17.267 1.00 0.00 C ATOM 59 C LEU A 5 16.483 19.024 16.597 1.00 0.00 C ATOM 60 O LEU A 5 17.700 18.915 16.490 1.00 0.00 O ATOM 61 CB LEU A 5 15.661 20.054 18.767 1.00 0.00 C ATOM 62 CG LEU A 5 15.560 21.409 19.484 1.00 0.00 C ATOM 63 CD1 LEU A 5 14.819 21.268 20.813 1.00 0.00 C ATOM 64 CD2 LEU A 5 16.958 21.966 19.776 1.00 0.00 C ATOM 0 H LEU A 5 13.850 20.583 17.279 1.00 0.00 H new ATOM 0 HA LEU A 5 16.673 21.027 17.108 1.00 0.00 H new ATOM 0 HB2 LEU A 5 14.743 19.486 18.915 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.472 19.466 19.196 1.00 0.00 H new ATOM 0 HG LEU A 5 15.014 22.086 18.827 1.00 0.00 H new ATOM 0 HD11 LEU A 5 14.760 22.240 21.302 1.00 0.00 H new ATOM 0 HD12 LEU A 5 13.812 20.892 20.630 1.00 0.00 H new ATOM 0 HD13 LEU A 5 15.355 20.570 21.456 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.868 22.926 20.284 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.502 21.268 20.412 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.499 22.100 18.839 1.00 0.00 H new ATOM 76 N ARG A 6 15.619 18.155 16.071 1.00 0.00 N ATOM 77 CA ARG A 6 16.012 16.964 15.296 1.00 0.00 C ATOM 78 C ARG A 6 16.934 17.313 14.119 1.00 0.00 C ATOM 79 O ARG A 6 17.931 16.628 13.909 1.00 0.00 O ATOM 80 CB ARG A 6 14.746 16.219 14.830 1.00 0.00 C ATOM 81 CG ARG A 6 14.985 14.848 14.168 1.00 0.00 C ATOM 82 CD ARG A 6 15.212 13.693 15.159 1.00 0.00 C ATOM 83 NE ARG A 6 16.481 13.793 15.901 1.00 0.00 N ATOM 84 CZ ARG A 6 17.678 13.403 15.509 1.00 0.00 C ATOM 85 NH1 ARG A 6 17.937 12.869 14.353 1.00 0.00 N ATOM 86 NH2 ARG A 6 18.681 13.543 16.314 1.00 0.00 N ATOM 0 H ARG A 6 14.609 18.255 16.170 1.00 0.00 H new ATOM 0 HA ARG A 6 16.593 16.307 15.943 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.092 16.078 15.691 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.211 16.855 14.124 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.128 14.608 13.539 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.851 14.922 13.511 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.386 13.668 15.870 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.193 12.749 14.614 1.00 0.00 H new ATOM 0 HE ARG A 6 16.427 14.214 16.828 1.00 0.00 H new ATOM 0 HH11 ARG A 6 17.186 12.727 13.677 1.00 0.00 H new ATOM 0 HH12 ARG A 6 18.891 12.592 14.121 1.00 0.00 H new ATOM 0 HH21 ARG A 6 18.540 13.951 17.238 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.613 13.246 16.024 1.00 0.00 H new ATOM 100 N ARG A 7 16.647 18.405 13.395 1.00 0.00 N ATOM 101 CA ARG A 7 17.514 18.921 12.321 1.00 0.00 C ATOM 102 C ARG A 7 18.649 19.795 12.840 1.00 0.00 C ATOM 103 O ARG A 7 19.766 19.667 12.348 1.00 0.00 O ATOM 104 CB ARG A 7 16.700 19.664 11.255 1.00 0.00 C ATOM 105 CG ARG A 7 15.904 18.682 10.384 1.00 0.00 C ATOM 106 CD ARG A 7 15.411 19.336 9.090 1.00 0.00 C ATOM 107 NE ARG A 7 16.523 19.643 8.172 1.00 0.00 N ATOM 108 CZ ARG A 7 16.481 19.643 6.855 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.373 19.495 6.181 1.00 0.00 N ATOM 110 NH2 ARG A 7 17.588 19.795 6.197 1.00 0.00 N ATOM 0 H ARG A 7 15.803 18.959 13.538 1.00 0.00 H new ATOM 0 HA ARG A 7 17.976 18.048 11.860 1.00 0.00 H new ATOM 0 HB2 ARG A 7 16.017 20.364 11.737 1.00 0.00 H new ATOM 0 HB3 ARG A 7 17.369 20.252 10.627 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.530 17.823 10.141 1.00 0.00 H new ATOM 0 HG3 ARG A 7 15.051 18.306 10.948 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.703 18.672 8.594 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.873 20.254 9.329 1.00 0.00 H new ATOM 0 HE ARG A 7 17.418 19.880 8.601 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.489 19.372 6.674 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.392 19.502 5.161 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.468 19.911 6.699 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.579 19.798 5.177 1.00 0.00 H new ATOM 124 N CYS A 8 18.409 20.618 13.862 1.00 0.00 N ATOM 125 CA CYS A 8 19.468 21.434 14.459 1.00 0.00 C ATOM 126 C CYS A 8 20.639 20.567 14.961 1.00 0.00 C ATOM 127 O CYS A 8 21.779 20.797 14.573 1.00 0.00 O ATOM 128 CB CYS A 8 18.886 22.298 15.578 1.00 0.00 C ATOM 129 SG CYS A 8 20.066 23.487 16.265 1.00 0.00 S ATOM 0 H CYS A 8 17.492 20.737 14.293 1.00 0.00 H new ATOM 0 HA CYS A 8 19.875 22.090 13.690 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.020 22.838 15.195 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.529 21.649 16.378 1.00 0.00 H new ATOM 134 N GLU A 9 20.381 19.509 15.737 1.00 0.00 N ATOM 135 CA GLU A 9 21.425 18.569 16.185 1.00 0.00 C ATOM 136 C GLU A 9 22.041 17.728 15.043 1.00 0.00 C ATOM 137 O GLU A 9 23.219 17.370 15.133 1.00 0.00 O ATOM 138 CB GLU A 9 20.864 17.671 17.298 1.00 0.00 C ATOM 139 CG GLU A 9 20.683 18.413 18.636 1.00 0.00 C ATOM 140 CD GLU A 9 21.756 17.998 19.652 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.609 16.926 20.283 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.806 18.668 19.790 1.00 0.00 O ATOM 0 H GLU A 9 19.447 19.277 16.074 1.00 0.00 H new ATOM 0 HA GLU A 9 22.249 19.168 16.573 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.903 17.266 16.981 1.00 0.00 H new ATOM 0 HB3 GLU A 9 21.534 16.824 17.446 1.00 0.00 H new ATOM 0 HG2 GLU A 9 20.735 19.489 18.468 1.00 0.00 H new ATOM 0 HG3 GLU A 9 19.694 18.201 19.041 1.00 0.00 H new ATOM 149 N LEU A 10 21.318 17.463 13.946 1.00 0.00 N ATOM 150 CA LEU A 10 21.880 16.883 12.709 1.00 0.00 C ATOM 151 C LEU A 10 22.749 17.870 11.901 1.00 0.00 C ATOM 152 O LEU A 10 23.511 17.439 11.034 1.00 0.00 O ATOM 153 CB LEU A 10 20.748 16.328 11.817 1.00 0.00 C ATOM 154 CG LEU A 10 20.285 14.900 12.152 1.00 0.00 C ATOM 155 CD1 LEU A 10 19.030 14.557 11.346 1.00 0.00 C ATOM 156 CD2 LEU A 10 21.353 13.862 11.787 1.00 0.00 C ATOM 0 H LEU A 10 20.316 17.646 13.888 1.00 0.00 H new ATOM 0 HA LEU A 10 22.540 16.076 13.026 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.890 16.996 11.890 1.00 0.00 H new ATOM 0 HB3 LEU A 10 21.082 16.350 10.780 1.00 0.00 H new ATOM 0 HG LEU A 10 20.091 14.870 13.224 1.00 0.00 H new ATOM 0 HD11 LEU A 10 18.708 13.544 11.588 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.235 15.260 11.594 1.00 0.00 H new ATOM 0 HD13 LEU A 10 19.253 14.622 10.281 1.00 0.00 H new ATOM 0 HD21 LEU A 10 20.992 12.865 12.037 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.561 13.915 10.718 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.266 14.068 12.345 1.00 0.00 H new ATOM 168 N SER A 11 22.664 19.173 12.183 1.00 0.00 N ATOM 169 CA SER A 11 23.522 20.214 11.604 1.00 0.00 C ATOM 170 C SER A 11 24.717 20.532 12.512 1.00 0.00 C ATOM 171 O SER A 11 25.861 20.560 12.055 1.00 0.00 O ATOM 172 CB SER A 11 22.687 21.470 11.321 1.00 0.00 C ATOM 173 OG SER A 11 23.327 22.255 10.337 1.00 0.00 O ATOM 0 H SER A 11 21.977 19.545 12.839 1.00 0.00 H new ATOM 0 HA SER A 11 23.932 19.843 10.665 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.690 21.187 10.983 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.561 22.048 12.236 1.00 0.00 H new ATOM 0 HG SER A 11 22.791 23.055 10.157 1.00 0.00 H new ATOM 179 N CYS A 12 24.492 20.692 13.823 1.00 0.00 N ATOM 180 CA CYS A 12 25.539 20.993 14.799 1.00 0.00 C ATOM 181 C CYS A 12 26.582 19.862 14.910 1.00 0.00 C ATOM 182 O CYS A 12 27.785 20.134 14.972 1.00 0.00 O ATOM 183 CB CYS A 12 24.908 21.261 16.175 1.00 0.00 C ATOM 184 SG CYS A 12 23.705 22.615 16.332 1.00 0.00 S ATOM 0 H CYS A 12 23.563 20.614 14.238 1.00 0.00 H new ATOM 0 HA CYS A 12 26.063 21.883 14.450 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.417 20.343 16.499 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.718 21.454 16.878 1.00 0.00 H new ATOM 189 N ARG A 13 26.166 18.583 14.884 1.00 0.00 N ATOM 190 CA ARG A 13 27.110 17.460 15.051 1.00 0.00 C ATOM 191 C ARG A 13 28.093 17.308 13.878 1.00 0.00 C ATOM 192 O ARG A 13 29.147 16.700 14.056 1.00 0.00 O ATOM 193 CB ARG A 13 26.352 16.152 15.352 1.00 0.00 C ATOM 194 CG ARG A 13 27.160 15.184 16.238 1.00 0.00 C ATOM 195 CD ARG A 13 27.190 15.607 17.718 1.00 0.00 C ATOM 196 NE ARG A 13 25.918 15.290 18.390 1.00 0.00 N ATOM 197 CZ ARG A 13 24.982 16.094 18.857 1.00 0.00 C ATOM 198 NH1 ARG A 13 25.056 17.393 18.821 1.00 0.00 N ATOM 199 NH2 ARG A 13 23.921 15.561 19.380 1.00 0.00 N ATOM 0 H ARG A 13 25.195 18.302 14.751 1.00 0.00 H new ATOM 0 HA ARG A 13 27.733 17.697 15.913 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.410 16.389 15.846 1.00 0.00 H new ATOM 0 HB3 ARG A 13 26.104 15.657 14.413 1.00 0.00 H new ATOM 0 HG2 ARG A 13 26.731 14.185 16.160 1.00 0.00 H new ATOM 0 HG3 ARG A 13 28.181 15.123 15.862 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.009 15.100 18.227 1.00 0.00 H new ATOM 0 HD3 ARG A 13 27.385 16.677 17.789 1.00 0.00 H new ATOM 0 HE ARG A 13 25.732 14.295 18.513 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.874 17.846 18.414 1.00 0.00 H new ATOM 0 HH12 ARG A 13 24.296 17.958 19.200 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.828 14.546 19.422 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.180 16.157 19.749 1.00 0.00 H new ATOM 213 N SER A 14 27.826 17.936 12.728 1.00 0.00 N ATOM 214 CA SER A 14 28.726 17.952 11.562 1.00 0.00 C ATOM 215 C SER A 14 30.115 18.539 11.855 1.00 0.00 C ATOM 216 O SER A 14 31.081 18.117 11.222 1.00 0.00 O ATOM 217 CB SER A 14 28.104 18.774 10.428 1.00 0.00 C ATOM 218 OG SER A 14 26.793 18.335 10.134 1.00 0.00 O ATOM 0 H SER A 14 26.963 18.458 12.575 1.00 0.00 H new ATOM 0 HA SER A 14 28.856 16.906 11.283 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.083 19.827 10.709 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.725 18.695 9.536 1.00 0.00 H new ATOM 0 HG SER A 14 26.147 18.880 10.630 1.00 0.00 H new ATOM 224 N LEU A 15 30.235 19.465 12.820 1.00 0.00 N ATOM 225 CA LEU A 15 31.502 20.080 13.265 1.00 0.00 C ATOM 226 C LEU A 15 31.917 19.675 14.698 1.00 0.00 C ATOM 227 O LEU A 15 32.877 20.231 15.240 1.00 0.00 O ATOM 228 CB LEU A 15 31.411 21.614 13.141 1.00 0.00 C ATOM 229 CG LEU A 15 31.105 22.202 11.761 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.008 23.725 11.842 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.170 21.846 10.725 1.00 0.00 C ATOM 0 H LEU A 15 29.427 19.820 13.331 1.00 0.00 H new ATOM 0 HA LEU A 15 32.283 19.698 12.608 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.642 21.961 13.831 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.357 22.034 13.482 1.00 0.00 H new ATOM 0 HG LEU A 15 30.155 21.770 11.446 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.790 24.129 10.853 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.211 24.003 12.531 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.954 24.131 12.199 1.00 0.00 H new ATOM 0 HD21 LEU A 15 31.905 22.287 9.764 1.00 0.00 H new ATOM 0 HD22 LEU A 15 33.136 22.234 11.048 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.230 20.763 10.622 1.00 0.00 H new ATOM 243 N GLY A 16 31.187 18.746 15.330 1.00 0.00 N ATOM 244 CA GLY A 16 31.356 18.391 16.745 1.00 0.00 C ATOM 245 C GLY A 16 30.689 19.363 17.734 1.00 0.00 C ATOM 246 O GLY A 16 31.121 19.468 18.886 1.00 0.00 O ATOM 0 H GLY A 16 30.452 18.213 14.866 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.949 17.393 16.907 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.422 18.341 16.968 1.00 0.00 H new ATOM 250 N LEU A 17 29.654 20.093 17.303 1.00 0.00 N ATOM 251 CA LEU A 17 28.894 21.024 18.142 1.00 0.00 C ATOM 252 C LEU A 17 27.584 20.389 18.672 1.00 0.00 C ATOM 253 O LEU A 17 27.049 19.419 18.122 1.00 0.00 O ATOM 254 CB LEU A 17 28.618 22.366 17.417 1.00 0.00 C ATOM 255 CG LEU A 17 29.457 22.773 16.192 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.916 24.081 15.611 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.955 22.968 16.428 1.00 0.00 C ATOM 0 H LEU A 17 29.315 20.052 16.342 1.00 0.00 H new ATOM 0 HA LEU A 17 29.520 21.246 19.007 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.574 22.355 17.104 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.721 23.160 18.157 1.00 0.00 H new ATOM 0 HG LEU A 17 29.361 21.923 15.517 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.511 24.368 14.744 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.878 23.943 15.309 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.973 24.865 16.366 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.437 23.253 15.493 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.108 23.753 17.168 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.390 22.037 16.792 1.00 0.00 H new ATOM 269 N LEU A 18 27.037 20.987 19.729 1.00 0.00 N ATOM 270 CA LEU A 18 25.762 20.676 20.368 1.00 0.00 C ATOM 271 C LEU A 18 24.742 21.781 20.086 1.00 0.00 C ATOM 272 O LEU A 18 25.088 22.962 20.108 1.00 0.00 O ATOM 273 CB LEU A 18 25.981 20.520 21.879 1.00 0.00 C ATOM 274 CG LEU A 18 26.504 19.131 22.271 1.00 0.00 C ATOM 275 CD1 LEU A 18 27.953 18.864 21.852 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.458 19.000 23.793 1.00 0.00 C ATOM 0 H LEU A 18 27.511 21.760 20.196 1.00 0.00 H new ATOM 0 HA LEU A 18 25.371 19.743 19.962 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.688 21.277 22.218 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.041 20.707 22.398 1.00 0.00 H new ATOM 0 HG LEU A 18 25.866 18.415 21.753 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.244 17.862 22.167 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.039 18.943 20.768 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.609 19.597 22.323 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.827 18.017 24.085 1.00 0.00 H new ATOM 0 HD22 LEU A 18 27.083 19.771 24.244 1.00 0.00 H new ATOM 0 HD23 LEU A 18 25.431 19.119 24.138 1.00 0.00 H new ATOM 288 N GLY A 19 23.499 21.387 19.824 1.00 0.00 N ATOM 289 CA GLY A 19 22.394 22.262 19.421 1.00 0.00 C ATOM 290 C GLY A 19 21.455 22.624 20.572 1.00 0.00 C ATOM 291 O GLY A 19 20.954 21.736 21.265 1.00 0.00 O ATOM 0 H GLY A 19 23.219 20.408 19.888 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.803 23.178 18.994 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.820 21.772 18.634 1.00 0.00 H new ATOM 295 N LYS A 20 21.208 23.923 20.784 1.00 0.00 N ATOM 296 CA LYS A 20 20.429 24.456 21.916 1.00 0.00 C ATOM 297 C LYS A 20 19.387 25.488 21.472 1.00 0.00 C ATOM 298 O LYS A 20 19.668 26.346 20.635 1.00 0.00 O ATOM 299 CB LYS A 20 21.390 25.060 22.953 1.00 0.00 C ATOM 300 CG LYS A 20 22.387 24.023 23.503 1.00 0.00 C ATOM 301 CD LYS A 20 23.400 24.692 24.427 1.00 0.00 C ATOM 302 CE LYS A 20 24.473 23.680 24.846 1.00 0.00 C ATOM 303 NZ LYS A 20 25.400 24.254 25.845 1.00 0.00 N ATOM 0 H LYS A 20 21.551 24.653 20.159 1.00 0.00 H new ATOM 0 HA LYS A 20 19.875 23.631 22.364 1.00 0.00 H new ATOM 0 HB2 LYS A 20 21.940 25.883 22.498 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.814 25.479 23.778 1.00 0.00 H new ATOM 0 HG2 LYS A 20 21.849 23.245 24.046 1.00 0.00 H new ATOM 0 HG3 LYS A 20 22.906 23.535 22.678 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.864 25.538 23.920 1.00 0.00 H new ATOM 0 HD3 LYS A 20 22.896 25.086 25.309 1.00 0.00 H new ATOM 0 HE2 LYS A 20 23.995 22.792 25.260 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.035 23.360 23.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.324 24.430 25.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.012 25.150 26.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.517 23.587 26.634 1.00 0.00 H new ATOM 317 N CYS A 21 18.185 25.412 22.042 1.00 0.00 N ATOM 318 CA CYS A 21 17.056 26.290 21.728 1.00 0.00 C ATOM 319 C CYS A 21 16.996 27.543 22.617 1.00 0.00 C ATOM 320 O CYS A 21 16.993 27.431 23.848 1.00 0.00 O ATOM 321 CB CYS A 21 15.765 25.484 21.880 1.00 0.00 C ATOM 322 SG CYS A 21 14.276 26.314 21.274 1.00 0.00 S ATOM 0 H CYS A 21 17.962 24.718 22.756 1.00 0.00 H new ATOM 0 HA CYS A 21 17.184 26.647 20.706 1.00 0.00 H new ATOM 0 HB2 CYS A 21 15.879 24.539 21.349 1.00 0.00 H new ATOM 0 HB3 CYS A 21 15.626 25.243 22.934 1.00 0.00 H new ATOM 327 N ILE A 22 16.849 28.726 22.010 1.00 0.00 N ATOM 328 CA ILE A 22 16.652 30.005 22.724 1.00 0.00 C ATOM 329 C ILE A 22 15.175 30.423 22.871 1.00 0.00 C ATOM 330 O ILE A 22 14.892 31.441 23.507 1.00 0.00 O ATOM 331 CB ILE A 22 17.545 31.126 22.169 1.00 0.00 C ATOM 332 CG1 ILE A 22 17.166 31.544 20.736 1.00 0.00 C ATOM 333 CG2 ILE A 22 19.033 30.732 22.253 1.00 0.00 C ATOM 334 CD1 ILE A 22 17.514 33.013 20.515 1.00 0.00 C ATOM 0 H ILE A 22 16.863 28.830 20.995 1.00 0.00 H new ATOM 0 HA ILE A 22 16.984 29.821 23.746 1.00 0.00 H new ATOM 0 HB ILE A 22 17.376 31.999 22.799 1.00 0.00 H new ATOM 0 HG12 ILE A 22 17.697 30.923 20.014 1.00 0.00 H new ATOM 0 HG13 ILE A 22 16.100 31.385 20.571 1.00 0.00 H new ATOM 0 HG21 ILE A 22 19.646 31.540 21.855 1.00 0.00 H new ATOM 0 HG22 ILE A 22 19.303 30.550 23.293 1.00 0.00 H new ATOM 0 HG23 ILE A 22 19.203 29.827 21.670 1.00 0.00 H new ATOM 0 HD11 ILE A 22 17.243 33.302 19.500 1.00 0.00 H new ATOM 0 HD12 ILE A 22 16.963 33.628 21.226 1.00 0.00 H new ATOM 0 HD13 ILE A 22 18.584 33.159 20.661 1.00 0.00 H new ATOM 346 N GLY A 23 14.246 29.641 22.312 1.00 0.00 N ATOM 347 CA GLY A 23 12.788 29.795 22.447 1.00 0.00 C ATOM 348 C GLY A 23 12.042 29.365 21.181 1.00 0.00 C ATOM 349 O GLY A 23 11.236 28.434 21.208 1.00 0.00 O ATOM 0 H GLY A 23 14.498 28.846 21.725 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.438 29.202 23.292 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.553 30.836 22.669 1.00 0.00 H new ATOM 353 N GLU A 24 12.375 29.998 20.055 1.00 0.00 N ATOM 354 CA GLU A 24 11.926 29.637 18.694 1.00 0.00 C ATOM 355 C GLU A 24 13.090 29.317 17.732 1.00 0.00 C ATOM 356 O GLU A 24 12.887 28.669 16.701 1.00 0.00 O ATOM 357 CB GLU A 24 11.110 30.801 18.108 1.00 0.00 C ATOM 358 CG GLU A 24 9.765 31.058 18.805 1.00 0.00 C ATOM 359 CD GLU A 24 8.688 30.007 18.496 1.00 0.00 C ATOM 360 OE1 GLU A 24 8.625 29.477 17.361 1.00 0.00 O ATOM 361 OE2 GLU A 24 7.818 29.763 19.363 1.00 0.00 O ATOM 0 H GLU A 24 12.990 30.811 20.058 1.00 0.00 H new ATOM 0 HA GLU A 24 11.325 28.732 18.789 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.710 31.710 18.160 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.924 30.601 17.053 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.927 31.091 19.882 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.396 32.039 18.508 1.00 0.00 H new ATOM 368 N GLU A 25 14.309 29.759 18.058 1.00 0.00 N ATOM 369 CA GLU A 25 15.524 29.636 17.238 1.00 0.00 C ATOM 370 C GLU A 25 16.578 28.734 17.895 1.00 0.00 C ATOM 371 O GLU A 25 16.732 28.736 19.120 1.00 0.00 O ATOM 372 CB GLU A 25 16.127 31.028 16.993 1.00 0.00 C ATOM 373 CG GLU A 25 15.313 31.904 16.030 1.00 0.00 C ATOM 374 CD GLU A 25 15.250 31.372 14.593 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.082 30.525 14.184 1.00 0.00 O ATOM 376 OE2 GLU A 25 14.359 31.829 13.834 1.00 0.00 O ATOM 0 H GLU A 25 14.486 30.235 18.942 1.00 0.00 H new ATOM 0 HA GLU A 25 15.234 29.176 16.293 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.219 31.545 17.948 1.00 0.00 H new ATOM 0 HB3 GLU A 25 17.135 30.910 16.596 1.00 0.00 H new ATOM 0 HG2 GLU A 25 14.298 31.999 16.414 1.00 0.00 H new ATOM 0 HG3 GLU A 25 15.744 32.905 16.016 1.00 0.00 H new ATOM 383 N CYS A 26 17.322 27.980 17.081 1.00 0.00 N ATOM 384 CA CYS A 26 18.364 27.063 17.543 1.00 0.00 C ATOM 385 C CYS A 26 19.779 27.559 17.196 1.00 0.00 C ATOM 386 O CYS A 26 20.030 28.023 16.081 1.00 0.00 O ATOM 387 CB CYS A 26 18.087 25.669 16.977 1.00 0.00 C ATOM 388 SG CYS A 26 19.036 24.357 17.785 1.00 0.00 S ATOM 0 H CYS A 26 17.214 27.991 16.067 1.00 0.00 H new ATOM 0 HA CYS A 26 18.333 27.018 18.632 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.024 25.451 17.076 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.315 25.667 15.911 1.00 0.00 H new ATOM 393 N LYS A 27 20.707 27.422 18.147 1.00 0.00 N ATOM 394 CA LYS A 27 22.128 27.813 18.064 1.00 0.00 C ATOM 395 C LYS A 27 23.018 26.578 18.279 1.00 0.00 C ATOM 396 O LYS A 27 22.543 25.588 18.838 1.00 0.00 O ATOM 397 CB LYS A 27 22.418 28.900 19.121 1.00 0.00 C ATOM 398 CG LYS A 27 21.453 30.105 19.126 1.00 0.00 C ATOM 399 CD LYS A 27 21.559 31.008 17.890 1.00 0.00 C ATOM 400 CE LYS A 27 20.501 32.118 17.977 1.00 0.00 C ATOM 401 NZ LYS A 27 20.943 33.373 17.328 1.00 0.00 N ATOM 0 H LYS A 27 20.479 27.011 19.052 1.00 0.00 H new ATOM 0 HA LYS A 27 22.347 28.221 17.077 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.396 28.436 20.107 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.431 29.270 18.966 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.430 29.736 19.204 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.644 30.704 20.016 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.556 31.445 17.829 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.412 30.421 16.983 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.579 31.775 17.507 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.271 32.315 19.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 20.195 34.090 17.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.808 33.718 17.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.137 33.194 16.322 1.00 0.00 H new ATOM 415 N CYS A 28 24.298 26.626 17.896 1.00 0.00 N ATOM 416 CA CYS A 28 25.239 25.521 18.103 1.00 0.00 C ATOM 417 C CYS A 28 26.490 25.985 18.846 1.00 0.00 C ATOM 418 O CYS A 28 27.014 27.069 18.564 1.00 0.00 O ATOM 419 CB CYS A 28 25.723 24.889 16.800 1.00 0.00 C ATOM 420 SG CYS A 28 24.551 24.294 15.551 1.00 0.00 S ATOM 0 H CYS A 28 24.712 27.435 17.432 1.00 0.00 H new ATOM 0 HA CYS A 28 24.676 24.788 18.681 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.365 25.621 16.310 1.00 0.00 H new ATOM 0 HB3 CYS A 28 26.354 24.043 17.072 1.00 0.00 H new ATOM 425 N VAL A 29 27.015 25.141 19.729 1.00 0.00 N ATOM 426 CA VAL A 29 28.153 25.460 20.608 1.00 0.00 C ATOM 427 C VAL A 29 29.009 24.219 20.942 1.00 0.00 C ATOM 428 O VAL A 29 28.513 23.103 20.799 1.00 0.00 O ATOM 429 CB VAL A 29 27.625 26.096 21.902 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.030 27.494 21.720 1.00 0.00 C ATOM 431 CG2 VAL A 29 26.603 25.224 22.641 1.00 0.00 C ATOM 0 H VAL A 29 26.659 24.194 19.862 1.00 0.00 H new ATOM 0 HA VAL A 29 28.800 26.158 20.076 1.00 0.00 H new ATOM 0 HB VAL A 29 28.526 26.184 22.509 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.681 27.869 22.682 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.792 28.165 21.323 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.192 27.445 21.024 1.00 0.00 H new ATOM 0 HG21 VAL A 29 26.274 25.736 23.545 1.00 0.00 H new ATOM 0 HG22 VAL A 29 25.745 25.042 21.994 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.063 24.273 22.910 1.00 0.00 H new ATOM 441 N PRO A 30 30.271 24.349 21.405 1.00 0.00 N ATOM 442 CA PRO A 30 31.153 23.196 21.655 1.00 0.00 C ATOM 443 C PRO A 30 30.679 22.202 22.737 1.00 0.00 C ATOM 444 O PRO A 30 31.002 21.011 22.645 1.00 0.00 O ATOM 445 CB PRO A 30 32.509 23.804 22.041 1.00 0.00 C ATOM 446 CG PRO A 30 32.498 25.170 21.360 1.00 0.00 C ATOM 447 CD PRO A 30 31.036 25.587 21.493 1.00 0.00 C ATOM 0 HA PRO A 30 31.179 22.581 20.755 1.00 0.00 H new ATOM 0 HB2 PRO A 30 32.614 23.896 23.122 1.00 0.00 H new ATOM 0 HB3 PRO A 30 33.338 23.189 21.692 1.00 0.00 H new ATOM 0 HG2 PRO A 30 33.168 25.875 21.852 1.00 0.00 H new ATOM 0 HG3 PRO A 30 32.810 25.107 20.317 1.00 0.00 H new ATOM 0 HD2 PRO A 30 30.857 26.093 22.442 1.00 0.00 H new ATOM 0 HD3 PRO A 30 30.752 26.281 20.702 1.00 0.00 H new ATOM 455 N TYR A 31 29.948 22.689 23.751 1.00 0.00 N ATOM 456 CA TYR A 31 29.402 21.955 24.905 1.00 0.00 C ATOM 457 C TYR A 31 28.199 22.681 25.527 1.00 0.00 C ATOM 458 O TYR A 31 27.200 21.999 25.854 1.00 0.00 O ATOM 459 CB TYR A 31 30.519 21.769 25.963 1.00 0.00 C ATOM 460 CG TYR A 31 31.186 20.409 26.133 1.00 0.00 C ATOM 461 CD1 TYR A 31 30.851 19.280 25.354 1.00 0.00 C ATOM 462 CD2 TYR A 31 32.151 20.277 27.149 1.00 0.00 C ATOM 463 CE1 TYR A 31 31.449 18.033 25.621 1.00 0.00 C ATOM 464 CE2 TYR A 31 32.767 19.036 27.404 1.00 0.00 C ATOM 465 CZ TYR A 31 32.407 17.902 26.644 1.00 0.00 C ATOM 466 OH TYR A 31 32.989 16.692 26.868 1.00 0.00 O ATOM 467 OXT TYR A 31 28.263 23.917 25.725 1.00 0.00 O ATOM 0 H TYR A 31 29.705 23.679 23.790 1.00 0.00 H new ATOM 0 HA TYR A 31 29.050 20.984 24.558 1.00 0.00 H new ATOM 0 HB2 TYR A 31 31.305 22.490 25.736 1.00 0.00 H new ATOM 0 HB3 TYR A 31 30.100 22.048 26.930 1.00 0.00 H new ATOM 0 HD1 TYR A 31 30.134 19.373 24.551 1.00 0.00 H new ATOM 0 HD2 TYR A 31 32.423 21.138 27.741 1.00 0.00 H new ATOM 0 HE1 TYR A 31 31.170 17.169 25.035 1.00 0.00 H new ATOM 0 HE2 TYR A 31 33.514 18.952 28.180 1.00 0.00 H new ATOM 0 HH TYR A 31 33.629 16.768 27.607 1.00 0.00 H new TER 477 TYR A 31