USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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+ -162:sc= 0.956 (180deg=0.723) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 102:sc= 1.25 USER MOD Single : A 14 SER OG : rot 180:sc= 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 13.500 22.548 34.662 1.00 0.00 N ATOM 2 CA ALA A 1 14.952 22.796 34.681 1.00 0.00 C ATOM 3 C ALA A 1 15.291 24.120 33.987 1.00 0.00 C ATOM 4 O ALA A 1 14.470 24.665 33.244 1.00 0.00 O ATOM 5 CB ALA A 1 15.713 21.622 34.048 1.00 0.00 C ATOM 0 H1 ALA A 1 13.261 21.833 35.378 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.994 23.432 34.872 1.00 0.00 H new ATOM 0 H3 ALA A 1 13.219 22.204 33.722 1.00 0.00 H new ATOM 0 HA ALA A 1 15.270 22.878 35.720 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.783 21.827 34.073 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.505 20.710 34.607 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.392 21.495 33.014 1.00 0.00 H new ATOM 13 N PHE A 2 16.498 24.639 34.221 1.00 0.00 N ATOM 14 CA PHE A 2 17.082 25.791 33.514 1.00 0.00 C ATOM 15 C PHE A 2 18.245 25.372 32.594 1.00 0.00 C ATOM 16 O PHE A 2 18.653 24.208 32.577 1.00 0.00 O ATOM 17 CB PHE A 2 17.527 26.838 34.548 1.00 0.00 C ATOM 18 CG PHE A 2 16.445 27.273 35.518 1.00 0.00 C ATOM 19 CD1 PHE A 2 16.614 27.066 36.900 1.00 0.00 C ATOM 20 CD2 PHE A 2 15.263 27.877 35.044 1.00 0.00 C ATOM 21 CE1 PHE A 2 15.609 27.458 37.801 1.00 0.00 C ATOM 22 CE2 PHE A 2 14.261 28.268 35.948 1.00 0.00 C ATOM 23 CZ PHE A 2 14.433 28.060 37.328 1.00 0.00 C ATOM 0 H PHE A 2 17.122 24.258 34.933 1.00 0.00 H new ATOM 0 HA PHE A 2 16.324 26.228 32.864 1.00 0.00 H new ATOM 0 HB2 PHE A 2 18.364 26.433 35.117 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.896 27.717 34.019 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.518 26.605 37.269 1.00 0.00 H new ATOM 0 HD2 PHE A 2 15.127 28.039 33.985 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.742 27.295 38.860 1.00 0.00 H new ATOM 0 HE2 PHE A 2 13.356 28.730 35.582 1.00 0.00 H new ATOM 0 HZ PHE A 2 13.662 28.363 38.022 1.00 0.00 H new ATOM 33 N CYS A 3 18.786 26.318 31.822 1.00 0.00 N ATOM 34 CA CYS A 3 19.911 26.100 30.916 1.00 0.00 C ATOM 35 C CYS A 3 20.941 27.241 30.971 1.00 0.00 C ATOM 36 O CYS A 3 20.595 28.425 30.942 1.00 0.00 O ATOM 37 CB CYS A 3 19.355 25.875 29.508 1.00 0.00 C ATOM 38 SG CYS A 3 18.174 27.105 28.909 1.00 0.00 S ATOM 0 H CYS A 3 18.444 27.279 31.811 1.00 0.00 H new ATOM 0 HA CYS A 3 20.463 25.214 31.230 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.192 25.837 28.811 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.874 24.897 29.482 1.00 0.00 H new ATOM 43 N ASN A 4 22.224 26.877 31.014 1.00 0.00 N ATOM 44 CA ASN A 4 23.354 27.801 31.054 1.00 0.00 C ATOM 45 C ASN A 4 23.698 28.296 29.645 1.00 0.00 C ATOM 46 O ASN A 4 24.593 27.777 28.975 1.00 0.00 O ATOM 47 CB ASN A 4 24.555 27.133 31.739 1.00 0.00 C ATOM 48 CG ASN A 4 24.447 27.213 33.250 1.00 0.00 C ATOM 49 OD1 ASN A 4 23.979 26.307 33.928 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.828 28.339 33.797 1.00 0.00 N ATOM 0 H ASN A 4 22.512 25.899 31.022 1.00 0.00 H new ATOM 0 HA ASN A 4 23.080 28.677 31.643 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.616 26.089 31.432 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.476 27.616 31.413 1.00 0.00 H new ATOM 0 HD21 ASN A 4 24.737 28.473 34.804 1.00 0.00 H new ATOM 0 HD22 ASN A 4 25.216 29.083 33.216 1.00 0.00 H new ATOM 57 N LEU A 5 22.960 29.301 29.181 1.00 0.00 N ATOM 58 CA LEU A 5 23.069 29.823 27.820 1.00 0.00 C ATOM 59 C LEU A 5 24.453 30.430 27.506 1.00 0.00 C ATOM 60 O LEU A 5 24.947 30.224 26.398 1.00 0.00 O ATOM 61 CB LEU A 5 21.899 30.791 27.578 1.00 0.00 C ATOM 62 CG LEU A 5 21.812 31.333 26.139 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.624 30.222 25.100 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.622 32.284 26.026 1.00 0.00 C ATOM 0 H LEU A 5 22.260 29.782 29.746 1.00 0.00 H new ATOM 0 HA LEU A 5 22.993 28.997 27.113 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.966 30.282 27.819 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.990 31.632 28.266 1.00 0.00 H new ATOM 0 HG LEU A 5 22.755 31.840 25.935 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.569 30.661 24.104 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.468 29.533 25.147 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.701 29.680 25.309 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.559 32.669 25.008 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.704 31.749 26.269 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.753 33.114 26.720 1.00 0.00 H new ATOM 76 N ARG A 6 25.135 31.073 28.472 1.00 0.00 N ATOM 77 CA ARG A 6 26.546 31.495 28.319 1.00 0.00 C ATOM 78 C ARG A 6 27.449 30.293 28.047 1.00 0.00 C ATOM 79 O ARG A 6 28.149 30.295 27.043 1.00 0.00 O ATOM 80 CB ARG A 6 27.077 32.252 29.554 1.00 0.00 C ATOM 81 CG ARG A 6 26.683 33.732 29.694 1.00 0.00 C ATOM 82 CD ARG A 6 27.519 34.691 28.831 1.00 0.00 C ATOM 83 NE ARG A 6 27.037 34.744 27.443 1.00 0.00 N ATOM 84 CZ ARG A 6 27.547 35.450 26.451 1.00 0.00 C ATOM 85 NH1 ARG A 6 28.633 36.166 26.556 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.931 35.437 25.312 1.00 0.00 N ATOM 0 H ARG A 6 24.730 31.315 29.376 1.00 0.00 H new ATOM 0 HA ARG A 6 26.567 32.176 27.468 1.00 0.00 H new ATOM 0 HB2 ARG A 6 26.736 31.726 30.445 1.00 0.00 H new ATOM 0 HB3 ARG A 6 28.165 32.191 29.545 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.632 33.843 29.427 1.00 0.00 H new ATOM 0 HG3 ARG A 6 26.779 34.025 30.740 1.00 0.00 H new ATOM 0 HD2 ARG A 6 27.487 35.691 29.265 1.00 0.00 H new ATOM 0 HD3 ARG A 6 28.561 34.373 28.841 1.00 0.00 H new ATOM 0 HE ARG A 6 26.220 34.174 27.223 1.00 0.00 H new ATOM 0 HH11 ARG A 6 29.137 36.201 27.442 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.978 36.691 25.752 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.076 34.891 25.201 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.300 35.972 24.526 1.00 0.00 H new ATOM 100 N ARG A 7 27.405 29.246 28.880 1.00 0.00 N ATOM 101 CA ARG A 7 28.212 28.022 28.679 1.00 0.00 C ATOM 102 C ARG A 7 27.887 27.365 27.342 1.00 0.00 C ATOM 103 O ARG A 7 28.810 27.008 26.612 1.00 0.00 O ATOM 104 CB ARG A 7 28.030 27.037 29.848 1.00 0.00 C ATOM 105 CG ARG A 7 28.706 25.683 29.578 1.00 0.00 C ATOM 106 CD ARG A 7 29.002 24.897 30.855 1.00 0.00 C ATOM 107 NE ARG A 7 30.247 25.374 31.479 1.00 0.00 N ATOM 108 CZ ARG A 7 30.690 25.102 32.690 1.00 0.00 C ATOM 109 NH1 ARG A 7 30.094 24.311 33.530 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 31.801 25.639 33.082 1.00 0.00 N ATOM 0 H ARG A 7 26.814 29.217 29.711 1.00 0.00 H new ATOM 0 HA ARG A 7 29.262 28.314 28.657 1.00 0.00 H new ATOM 0 HB2 ARG A 7 28.445 27.473 30.756 1.00 0.00 H new ATOM 0 HB3 ARG A 7 26.966 26.881 30.027 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.064 25.085 28.931 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.637 25.850 29.037 1.00 0.00 H new ATOM 0 HD2 ARG A 7 28.173 25.004 31.555 1.00 0.00 H new ATOM 0 HD3 ARG A 7 29.088 23.835 30.624 1.00 0.00 H new ATOM 0 HE ARG A 7 30.833 25.984 30.910 1.00 0.00 H new ATOM 0 HH11 ARG A 7 29.222 23.852 33.267 1.00 0.00 H new ATOM 0 HH12 ARG A 7 30.498 24.148 34.452 1.00 0.00 H new ATOM 0 HH21 ARG A 7 32.316 26.260 32.457 1.00 0.00 H new ATOM 0 HH22 ARG A 7 32.161 25.442 34.016 1.00 0.00 H new ATOM 124 N CYS A 8 26.602 27.261 27.017 1.00 0.00 N ATOM 125 CA CYS A 8 26.121 26.700 25.757 1.00 0.00 C ATOM 126 C CYS A 8 26.698 27.438 24.534 1.00 0.00 C ATOM 127 O CYS A 8 27.269 26.822 23.636 1.00 0.00 O ATOM 128 CB CYS A 8 24.585 26.753 25.782 1.00 0.00 C ATOM 129 SG CYS A 8 23.742 25.922 24.417 1.00 0.00 S ATOM 0 H CYS A 8 25.851 27.570 27.634 1.00 0.00 H new ATOM 0 HA CYS A 8 26.460 25.669 25.659 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.241 26.312 26.718 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.277 27.799 25.790 1.00 0.00 H new ATOM 134 N GLU A 9 26.637 28.771 24.525 1.00 0.00 N ATOM 135 CA GLU A 9 27.226 29.589 23.460 1.00 0.00 C ATOM 136 C GLU A 9 28.761 29.499 23.446 1.00 0.00 C ATOM 137 O GLU A 9 29.353 29.134 22.434 1.00 0.00 O ATOM 138 CB GLU A 9 26.807 31.058 23.661 1.00 0.00 C ATOM 139 CG GLU A 9 25.362 31.357 23.238 1.00 0.00 C ATOM 140 CD GLU A 9 25.303 31.985 21.843 1.00 0.00 C ATOM 141 OE1 GLU A 9 26.005 31.522 20.916 1.00 0.00 O ATOM 142 OE2 GLU A 9 24.603 33.014 21.668 1.00 0.00 O1- ATOM 0 H GLU A 9 26.178 29.315 25.256 1.00 0.00 H new ATOM 0 HA GLU A 9 26.861 29.210 22.506 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.929 31.320 24.712 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.481 31.699 23.093 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.781 30.435 23.248 1.00 0.00 H new ATOM 0 HG3 GLU A 9 24.902 32.031 23.961 1.00 0.00 H new ATOM 149 N LEU A 10 29.425 29.799 24.564 1.00 0.00 N ATOM 150 CA LEU A 10 30.885 29.941 24.649 1.00 0.00 C ATOM 151 C LEU A 10 31.611 28.608 24.433 1.00 0.00 C ATOM 152 O LEU A 10 32.755 28.615 23.968 1.00 0.00 O ATOM 153 CB LEU A 10 31.291 30.571 26.003 1.00 0.00 C ATOM 154 CG LEU A 10 31.283 32.114 26.092 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.379 32.730 25.223 1.00 0.00 C ATOM 156 CD2 LEU A 10 29.964 32.786 25.708 1.00 0.00 C ATOM 0 H LEU A 10 28.955 29.954 25.456 1.00 0.00 H new ATOM 0 HA LEU A 10 31.192 30.607 23.843 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.621 30.184 26.771 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.294 30.223 26.251 1.00 0.00 H new ATOM 0 HG LEU A 10 31.452 32.302 27.152 1.00 0.00 H new ATOM 0 HD11 LEU A 10 32.344 33.816 25.309 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.353 32.370 25.556 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.223 32.444 24.183 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.065 33.867 25.805 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.715 32.535 24.677 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.171 32.435 26.369 1.00 0.00 H new ATOM 168 N SER A 11 30.972 27.468 24.718 1.00 0.00 N ATOM 169 CA SER A 11 31.526 26.153 24.374 1.00 0.00 C ATOM 170 C SER A 11 31.403 25.879 22.873 1.00 0.00 C ATOM 171 O SER A 11 32.374 25.465 22.245 1.00 0.00 O ATOM 172 CB SER A 11 30.856 25.030 25.176 1.00 0.00 C ATOM 173 OG SER A 11 30.849 25.347 26.555 1.00 0.00 O ATOM 0 H SER A 11 30.067 27.429 25.188 1.00 0.00 H new ATOM 0 HA SER A 11 32.583 26.171 24.638 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.835 24.883 24.825 1.00 0.00 H new ATOM 0 HB3 SER A 11 31.387 24.092 25.014 1.00 0.00 H new ATOM 0 HG SER A 11 29.957 25.658 26.815 1.00 0.00 H new ATOM 179 N CYS A 12 30.262 26.191 22.251 1.00 0.00 N ATOM 180 CA CYS A 12 30.057 25.868 20.836 1.00 0.00 C ATOM 181 C CYS A 12 30.745 26.866 19.889 1.00 0.00 C ATOM 182 O CYS A 12 31.179 26.503 18.791 1.00 0.00 O ATOM 183 CB CYS A 12 28.567 25.766 20.554 1.00 0.00 C ATOM 184 SG CYS A 12 27.699 24.468 21.471 1.00 0.00 S ATOM 0 H CYS A 12 29.475 26.661 22.698 1.00 0.00 H new ATOM 0 HA CYS A 12 30.529 24.905 20.639 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.103 26.725 20.785 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.426 25.592 19.487 1.00 0.00 H new ATOM 189 N ARG A 13 30.955 28.107 20.340 1.00 0.00 N ATOM 190 CA ARG A 13 31.779 29.119 19.671 1.00 0.00 C ATOM 191 C ARG A 13 33.258 28.729 19.598 1.00 0.00 C ATOM 192 O ARG A 13 33.988 29.292 18.790 1.00 0.00 O ATOM 193 CB ARG A 13 31.562 30.455 20.387 1.00 0.00 C ATOM 194 CG ARG A 13 30.197 31.045 20.004 1.00 0.00 C ATOM 195 CD ARG A 13 29.902 32.350 20.751 1.00 0.00 C ATOM 196 NE ARG A 13 28.506 32.770 20.531 1.00 0.00 N ATOM 197 CZ ARG A 13 28.044 33.964 20.218 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.779 35.016 20.028 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.772 34.141 20.092 1.00 0.00 N ATOM 0 H ARG A 13 30.543 28.446 21.209 1.00 0.00 H new ATOM 0 HA ARG A 13 31.467 29.205 18.630 1.00 0.00 H new ATOM 0 HB2 ARG A 13 31.614 30.311 21.466 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.356 31.152 20.120 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.171 31.229 18.930 1.00 0.00 H new ATOM 0 HG3 ARG A 13 29.414 30.318 20.222 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.083 32.214 21.817 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.581 33.132 20.410 1.00 0.00 H new ATOM 0 HE ARG A 13 27.803 32.038 20.635 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.793 34.953 20.119 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.343 35.906 19.788 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.132 33.360 20.234 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.407 35.062 19.850 1.00 0.00 H new ATOM 213 N SER A 14 33.683 27.711 20.353 1.00 0.00 N ATOM 214 CA SER A 14 35.003 27.078 20.204 1.00 0.00 C ATOM 215 C SER A 14 35.170 26.464 18.808 1.00 0.00 C ATOM 216 O SER A 14 36.204 26.650 18.166 1.00 0.00 O ATOM 217 CB SER A 14 35.177 25.982 21.260 1.00 0.00 C ATOM 218 OG SER A 14 36.498 25.476 21.271 1.00 0.00 O ATOM 0 H SER A 14 33.116 27.297 21.093 1.00 0.00 H new ATOM 0 HA SER A 14 35.762 27.849 20.338 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.931 26.381 22.244 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.477 25.170 21.062 1.00 0.00 H new ATOM 0 HG SER A 14 36.576 24.780 21.956 1.00 0.00 H new ATOM 224 N LEU A 15 34.126 25.787 18.311 1.00 0.00 N ATOM 225 CA LEU A 15 34.064 25.217 16.958 1.00 0.00 C ATOM 226 C LEU A 15 33.572 26.234 15.913 1.00 0.00 C ATOM 227 O LEU A 15 33.949 26.140 14.741 1.00 0.00 O ATOM 228 CB LEU A 15 33.139 23.982 16.965 1.00 0.00 C ATOM 229 CG LEU A 15 33.447 22.911 18.031 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.512 21.718 17.845 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.890 22.413 17.953 1.00 0.00 C ATOM 0 H LEU A 15 33.279 25.616 18.853 1.00 0.00 H new ATOM 0 HA LEU A 15 35.076 24.930 16.674 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.113 24.322 17.107 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.186 23.512 15.983 1.00 0.00 H new ATOM 0 HG LEU A 15 33.298 23.376 19.005 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.732 20.963 18.599 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.478 22.046 17.950 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.658 21.292 16.852 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.057 21.661 18.724 1.00 0.00 H new ATOM 0 HD22 LEU A 15 35.071 21.974 16.972 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.572 23.249 18.108 1.00 0.00 H new ATOM 243 N GLY A 16 32.740 27.192 16.338 1.00 0.00 N ATOM 244 CA GLY A 16 32.123 28.223 15.494 1.00 0.00 C ATOM 245 C GLY A 16 30.619 28.032 15.261 1.00 0.00 C ATOM 246 O GLY A 16 30.153 28.221 14.139 1.00 0.00 O ATOM 0 H GLY A 16 32.467 27.274 17.317 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.287 29.198 15.954 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.629 28.237 14.529 1.00 0.00 H new ATOM 250 N LEU A 17 29.865 27.611 16.286 1.00 0.00 N ATOM 251 CA LEU A 17 28.398 27.475 16.243 1.00 0.00 C ATOM 252 C LEU A 17 27.728 28.487 17.189 1.00 0.00 C ATOM 253 O LEU A 17 28.258 28.752 18.268 1.00 0.00 O ATOM 254 CB LEU A 17 27.944 26.048 16.629 1.00 0.00 C ATOM 255 CG LEU A 17 28.860 24.861 16.309 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.228 23.557 16.793 1.00 0.00 C ATOM 257 CD2 LEU A 17 29.132 24.701 14.812 1.00 0.00 C ATOM 0 H LEU A 17 30.264 27.350 17.188 1.00 0.00 H new ATOM 0 HA LEU A 17 28.092 27.674 15.216 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.761 26.041 17.703 1.00 0.00 H new ATOM 0 HB3 LEU A 17 26.987 25.865 16.141 1.00 0.00 H new ATOM 0 HG LEU A 17 29.800 25.068 16.820 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.890 22.723 16.559 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.073 23.606 17.871 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.270 23.410 16.295 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.786 23.844 14.651 1.00 0.00 H new ATOM 0 HD22 LEU A 17 28.190 24.543 14.286 1.00 0.00 H new ATOM 0 HD23 LEU A 17 29.613 25.602 14.431 1.00 0.00 H new ATOM 269 N LEU A 18 26.539 28.986 16.839 1.00 0.00 N ATOM 270 CA LEU A 18 25.700 29.773 17.756 1.00 0.00 C ATOM 271 C LEU A 18 24.853 28.855 18.632 1.00 0.00 C ATOM 272 O LEU A 18 24.094 28.031 18.110 1.00 0.00 O ATOM 273 CB LEU A 18 24.760 30.722 16.996 1.00 0.00 C ATOM 274 CG LEU A 18 25.469 31.808 16.186 1.00 0.00 C ATOM 275 CD1 LEU A 18 24.429 32.673 15.479 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.323 32.744 17.043 1.00 0.00 C ATOM 0 H LEU A 18 26.129 28.858 15.914 1.00 0.00 H new ATOM 0 HA LEU A 18 26.378 30.363 18.374 1.00 0.00 H new ATOM 0 HB2 LEU A 18 24.138 30.133 16.322 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.091 31.200 17.712 1.00 0.00 H new ATOM 0 HG LEU A 18 26.123 31.286 15.487 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.932 33.448 14.901 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.832 32.052 14.811 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.778 33.138 16.220 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.797 33.490 16.405 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.691 33.243 17.777 1.00 0.00 H new ATOM 0 HD23 LEU A 18 27.090 32.167 17.558 1.00 0.00 H new ATOM 288 N GLY A 19 24.943 29.033 19.948 1.00 0.00 N ATOM 289 CA GLY A 19 24.101 28.342 20.920 1.00 0.00 C ATOM 290 C GLY A 19 22.778 29.050 21.221 1.00 0.00 C ATOM 291 O GLY A 19 22.687 30.282 21.287 1.00 0.00 O ATOM 0 H GLY A 19 25.614 29.672 20.375 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.887 27.339 20.551 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.658 28.227 21.850 1.00 0.00 H new ATOM 295 N ALA A 20 21.754 28.234 21.428 1.00 0.00 N ATOM 296 CA ALA A 20 20.404 28.561 21.841 1.00 0.00 C ATOM 297 C ALA A 20 19.952 27.553 22.916 1.00 0.00 C ATOM 298 O ALA A 20 20.599 26.534 23.164 1.00 0.00 O ATOM 299 CB ALA A 20 19.517 28.524 20.589 1.00 0.00 C ATOM 0 H ALA A 20 21.863 27.228 21.297 1.00 0.00 H new ATOM 0 HA ALA A 20 20.338 29.555 22.284 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.490 28.766 20.863 1.00 0.00 H new ATOM 0 HB2 ALA A 20 19.880 29.252 19.864 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.550 27.527 20.149 1.00 0.00 H new ATOM 305 N CYS A 21 18.815 27.817 23.547 1.00 0.00 N ATOM 306 CA CYS A 21 18.179 26.871 24.468 1.00 0.00 C ATOM 307 C CYS A 21 16.670 26.759 24.219 1.00 0.00 C ATOM 308 O CYS A 21 15.925 27.729 24.387 1.00 0.00 O ATOM 309 CB CYS A 21 18.528 27.228 25.916 1.00 0.00 C ATOM 310 SG CYS A 21 17.549 26.328 27.144 1.00 0.00 S ATOM 0 H CYS A 21 18.304 28.693 23.438 1.00 0.00 H new ATOM 0 HA CYS A 21 18.577 25.875 24.277 1.00 0.00 H new ATOM 0 HB2 CYS A 21 19.585 27.024 26.087 1.00 0.00 H new ATOM 0 HB3 CYS A 21 18.383 28.298 26.062 1.00 0.00 H new ATOM 315 N ILE A 22 16.232 25.562 23.820 1.00 0.00 N ATOM 316 CA ILE A 22 14.843 25.214 23.490 1.00 0.00 C ATOM 317 C ILE A 22 14.156 24.723 24.770 1.00 0.00 C ATOM 318 O ILE A 22 14.444 23.622 25.249 1.00 0.00 O ATOM 319 CB ILE A 22 14.805 24.137 22.376 1.00 0.00 C ATOM 320 CG1 ILE A 22 15.540 24.602 21.096 1.00 0.00 C ATOM 321 CG2 ILE A 22 13.349 23.745 22.053 1.00 0.00 C ATOM 322 CD1 ILE A 22 15.742 23.482 20.064 1.00 0.00 C ATOM 0 H ILE A 22 16.865 24.769 23.712 1.00 0.00 H new ATOM 0 HA ILE A 22 14.313 26.087 23.108 1.00 0.00 H new ATOM 0 HB ILE A 22 15.331 23.260 22.752 1.00 0.00 H new ATOM 0 HG12 ILE A 22 14.974 25.412 20.635 1.00 0.00 H new ATOM 0 HG13 ILE A 22 16.512 25.010 21.373 1.00 0.00 H new ATOM 0 HG21 ILE A 22 13.341 22.988 21.269 1.00 0.00 H new ATOM 0 HG22 ILE A 22 12.873 23.345 22.948 1.00 0.00 H new ATOM 0 HG23 ILE A 22 12.802 24.625 21.713 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.263 23.879 19.193 1.00 0.00 H new ATOM 0 HD12 ILE A 22 16.334 22.681 20.507 1.00 0.00 H new ATOM 0 HD13 ILE A 22 14.772 23.090 19.758 1.00 0.00 H new ATOM 334 N GLY A 23 13.252 25.520 25.342 1.00 0.00 N ATOM 335 CA GLY A 23 12.551 25.226 26.596 1.00 0.00 C ATOM 336 C GLY A 23 13.476 25.210 27.820 1.00 0.00 C ATOM 337 O GLY A 23 13.524 26.179 28.578 1.00 0.00 O ATOM 0 H GLY A 23 12.978 26.414 24.935 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.769 25.970 26.750 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.057 24.258 26.510 1.00 0.00 H new ATOM 341 N GLU A 24 14.219 24.116 27.991 1.00 0.00 N ATOM 342 CA GLU A 24 15.241 23.889 29.028 1.00 0.00 C ATOM 343 C GLU A 24 16.500 23.164 28.494 1.00 0.00 C ATOM 344 O GLU A 24 17.390 22.810 29.270 1.00 0.00 O ATOM 345 CB GLU A 24 14.609 23.129 30.212 1.00 0.00 C ATOM 346 CG GLU A 24 14.237 21.666 29.889 1.00 0.00 C ATOM 347 CD GLU A 24 13.481 20.960 31.031 1.00 0.00 C ATOM 348 OE1 GLU A 24 13.307 19.717 30.979 1.00 0.00 O ATOM 349 OE2 GLU A 24 12.978 21.624 31.972 1.00 0.00 O1- ATOM 0 H GLU A 24 14.121 23.311 27.373 1.00 0.00 H new ATOM 0 HA GLU A 24 15.591 24.864 29.367 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.305 23.140 31.051 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.713 23.659 30.534 1.00 0.00 H new ATOM 0 HG2 GLU A 24 13.622 21.645 28.989 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.147 21.108 29.666 1.00 0.00 H new ATOM 356 N GLU A 25 16.584 22.911 27.183 1.00 0.00 N ATOM 357 CA GLU A 25 17.646 22.127 26.539 1.00 0.00 C ATOM 358 C GLU A 25 18.571 23.007 25.681 1.00 0.00 C ATOM 359 O GLU A 25 18.138 23.588 24.685 1.00 0.00 O ATOM 360 CB GLU A 25 17.023 21.044 25.643 1.00 0.00 C ATOM 361 CG GLU A 25 16.258 19.953 26.406 1.00 0.00 C ATOM 362 CD GLU A 25 17.158 18.882 27.036 1.00 0.00 C ATOM 363 OE1 GLU A 25 18.393 19.077 27.156 1.00 0.00 O ATOM 364 OE2 GLU A 25 16.605 17.823 27.427 1.00 0.00 O1- ATOM 0 H GLU A 25 15.892 23.257 26.518 1.00 0.00 H new ATOM 0 HA GLU A 25 18.241 21.674 27.332 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.344 21.521 24.936 1.00 0.00 H new ATOM 0 HB3 GLU A 25 17.814 20.575 25.058 1.00 0.00 H new ATOM 0 HG2 GLU A 25 15.665 20.422 27.191 1.00 0.00 H new ATOM 0 HG3 GLU A 25 15.559 19.470 25.724 1.00 0.00 H new ATOM 371 N CYS A 26 19.857 23.075 26.031 1.00 0.00 N ATOM 372 CA CYS A 26 20.894 23.688 25.193 1.00 0.00 C ATOM 373 C CYS A 26 21.107 22.907 23.879 1.00 0.00 C ATOM 374 O CYS A 26 21.249 21.680 23.897 1.00 0.00 O ATOM 375 CB CYS A 26 22.203 23.775 25.994 1.00 0.00 C ATOM 376 SG CYS A 26 23.732 23.979 25.021 1.00 0.00 S ATOM 0 H CYS A 26 20.213 22.703 26.912 1.00 0.00 H new ATOM 0 HA CYS A 26 20.567 24.690 24.915 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.125 24.612 26.688 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.298 22.870 26.595 1.00 0.00 H new ATOM 381 N LYS A 27 21.214 23.634 22.760 1.00 0.00 N ATOM 382 CA LYS A 27 21.636 23.170 21.425 1.00 0.00 C ATOM 383 C LYS A 27 22.445 24.281 20.736 1.00 0.00 C ATOM 384 O LYS A 27 22.292 25.457 21.058 1.00 0.00 O ATOM 385 CB LYS A 27 20.407 22.798 20.570 1.00 0.00 C ATOM 386 CG LYS A 27 19.594 21.583 21.026 1.00 0.00 C ATOM 387 CD LYS A 27 20.362 20.252 20.941 1.00 0.00 C ATOM 388 CE LYS A 27 19.315 19.148 20.827 1.00 0.00 C ATOM 389 NZ LYS A 27 19.888 17.778 20.843 1.00 0.00 N1+ ATOM 0 H LYS A 27 20.994 24.630 22.759 1.00 0.00 H new ATOM 0 HA LYS A 27 22.257 22.281 21.534 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.741 23.660 20.538 1.00 0.00 H new ATOM 0 HB3 LYS A 27 20.745 22.618 19.549 1.00 0.00 H new ATOM 0 HG2 LYS A 27 19.271 21.740 22.055 1.00 0.00 H new ATOM 0 HG3 LYS A 27 18.693 21.511 20.416 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.028 20.244 20.078 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.983 20.106 21.825 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.606 19.245 21.649 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.753 19.286 19.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.121 17.080 20.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.543 17.666 20.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 20.401 17.627 21.735 1.00 0.00 H new ATOM 403 N CYS A 28 23.296 23.945 19.770 1.00 0.00 N ATOM 404 CA CYS A 28 24.077 24.923 19.002 1.00 0.00 C ATOM 405 C CYS A 28 24.250 24.482 17.535 1.00 0.00 C ATOM 406 O CYS A 28 24.272 23.281 17.246 1.00 0.00 O ATOM 407 CB CYS A 28 25.412 25.187 19.714 1.00 0.00 C ATOM 408 SG CYS A 28 26.416 23.730 20.081 1.00 0.00 S ATOM 0 H CYS A 28 23.468 22.979 19.492 1.00 0.00 H new ATOM 0 HA CYS A 28 23.533 25.867 18.960 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.002 25.864 19.097 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.205 25.706 20.650 1.00 0.00 H new ATOM 413 N VAL A 29 24.345 25.435 16.595 1.00 0.00 N ATOM 414 CA VAL A 29 24.293 25.173 15.135 1.00 0.00 C ATOM 415 C VAL A 29 25.196 26.130 14.325 1.00 0.00 C ATOM 416 O VAL A 29 25.445 27.248 14.787 1.00 0.00 O ATOM 417 CB VAL A 29 22.845 25.218 14.587 1.00 0.00 C ATOM 418 CG1 VAL A 29 21.890 24.268 15.322 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.247 26.624 14.634 1.00 0.00 C ATOM 0 H VAL A 29 24.462 26.422 16.822 1.00 0.00 H new ATOM 0 HA VAL A 29 24.680 24.162 15.006 1.00 0.00 H new ATOM 0 HB VAL A 29 22.939 24.892 13.551 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.893 24.348 14.890 1.00 0.00 H new ATOM 0 HG12 VAL A 29 22.248 23.243 15.222 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.850 24.537 16.378 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.231 26.601 14.239 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.227 26.977 15.665 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.855 27.298 14.032 1.00 0.00 H new ATOM 429 N PRO A 30 25.712 25.726 13.144 1.00 0.00 N ATOM 430 CA PRO A 30 26.664 26.527 12.363 1.00 0.00 C ATOM 431 C PRO A 30 26.161 27.917 11.935 1.00 0.00 C ATOM 432 O PRO A 30 24.955 28.145 11.769 1.00 0.00 O ATOM 433 CB PRO A 30 27.008 25.683 11.128 1.00 0.00 C ATOM 434 CG PRO A 30 26.744 24.249 11.573 1.00 0.00 C ATOM 435 CD PRO A 30 25.569 24.406 12.536 1.00 0.00 C ATOM 0 HA PRO A 30 27.525 26.747 12.995 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.389 25.956 10.274 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.046 25.822 10.826 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.494 23.604 10.731 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.613 23.811 12.063 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.619 24.322 12.008 1.00 0.00 H new ATOM 0 HD3 PRO A 30 25.582 23.624 13.296 1.00 0.00 H new ATOM 443 N TYR A 31 27.110 28.826 11.685 1.00 0.00 N ATOM 444 CA TYR A 31 26.897 30.140 11.059 1.00 0.00 C ATOM 445 C TYR A 31 26.302 30.010 9.651 1.00 0.00 C ATOM 446 O TYR A 31 26.671 29.057 8.927 1.00 0.00 O ATOM 447 CB TYR A 31 28.232 30.911 11.002 1.00 0.00 C ATOM 448 CG TYR A 31 29.017 31.095 12.298 1.00 0.00 C ATOM 449 CD1 TYR A 31 30.425 31.161 12.247 1.00 0.00 C ATOM 450 CD2 TYR A 31 28.366 31.246 13.537 1.00 0.00 C ATOM 451 CE1 TYR A 31 31.179 31.378 13.417 1.00 0.00 C ATOM 452 CE2 TYR A 31 29.115 31.455 14.714 1.00 0.00 C ATOM 453 CZ TYR A 31 30.522 31.525 14.657 1.00 0.00 C ATOM 454 OH TYR A 31 31.230 31.765 15.792 1.00 0.00 O ATOM 455 OXT TYR A 31 25.479 30.872 9.269 1.00 0.00 O1- ATOM 0 H TYR A 31 28.088 28.662 11.922 1.00 0.00 H new ATOM 0 HA TYR A 31 26.180 30.691 11.668 1.00 0.00 H new ATOM 0 HB2 TYR A 31 28.881 30.401 10.290 1.00 0.00 H new ATOM 0 HB3 TYR A 31 28.027 31.901 10.594 1.00 0.00 H new ATOM 0 HD1 TYR A 31 30.931 31.044 11.300 1.00 0.00 H new ATOM 0 HD2 TYR A 31 27.288 31.202 13.587 1.00 0.00 H new ATOM 0 HE1 TYR A 31 32.256 31.432 13.365 1.00 0.00 H new ATOM 0 HE2 TYR A 31 28.609 31.562 15.662 1.00 0.00 H new ATOM 0 HH TYR A 31 30.615 31.839 16.552 1.00 0.00 H new TER 465 TYR A 31