USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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+ -117:sc= 0.146 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 100:sc= -0.516! USER MOD Single : A 7 THR OG1 : rot -69:sc= 0.667 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -63:sc= -0.42 USER MOD Single : A 17 SER OG : rot -21:sc= -8.98! USER MOD Single : A 23 SER OG : rot -61:sc= 1.1 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.144 -13.399 5.388 1.00 0.00 N ATOM 2 CA ALA A 1 -1.431 -12.404 4.540 1.00 0.00 C ATOM 3 C ALA A 1 -1.180 -11.135 5.346 1.00 0.00 C ATOM 4 O ALA A 1 -1.616 -11.019 6.493 1.00 0.00 O ATOM 5 CB ALA A 1 -2.282 -12.078 3.312 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.546 -14.240 5.514 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.350 -12.979 6.317 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.035 -13.674 4.927 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.476 -12.818 4.216 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.761 -11.350 2.691 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.455 -12.988 2.737 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.238 -11.664 3.632 1.00 0.00 H new ATOM 13 N THR A 2 -0.478 -10.183 4.739 1.00 0.00 N ATOM 14 CA THR A 2 -0.178 -8.925 5.407 1.00 0.00 C ATOM 15 C THR A 2 -0.690 -7.747 4.596 1.00 0.00 C ATOM 16 O THR A 2 -0.155 -7.422 3.537 1.00 0.00 O ATOM 17 CB THR A 2 1.335 -8.787 5.600 1.00 0.00 C ATOM 18 OG1 THR A 2 1.784 -9.762 6.530 1.00 0.00 O ATOM 19 CG2 THR A 2 1.661 -7.387 6.125 1.00 0.00 C ATOM 0 H THR A 2 -0.109 -10.259 3.791 1.00 0.00 H new ATOM 0 HA THR A 2 -0.676 -8.927 6.377 1.00 0.00 H new ATOM 0 HB THR A 2 1.838 -8.938 4.645 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.752 -9.675 6.653 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.738 -7.291 6.262 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.318 -6.641 5.408 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.159 -7.230 7.080 1.00 0.00 H new ATOM 27 N CYS A 3 -1.730 -7.108 5.108 1.00 0.00 N ATOM 28 CA CYS A 3 -2.314 -5.959 4.439 1.00 0.00 C ATOM 29 C CYS A 3 -1.570 -4.683 4.813 1.00 0.00 C ATOM 30 O CYS A 3 -1.269 -4.451 5.983 1.00 0.00 O ATOM 31 CB CYS A 3 -3.776 -5.822 4.854 1.00 0.00 C ATOM 32 SG CYS A 3 -4.707 -7.243 4.245 1.00 0.00 S ATOM 0 H CYS A 3 -2.186 -7.366 5.983 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.239 -6.109 3.362 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.853 -5.761 5.940 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.195 -4.899 4.452 1.00 0.00 H new ATOM 37 N TYR A 4 -1.288 -3.850 3.815 1.00 0.00 N ATOM 38 CA TYR A 4 -0.592 -2.592 4.061 1.00 0.00 C ATOM 39 C TYR A 4 -0.737 -1.657 2.864 1.00 0.00 C ATOM 40 O TYR A 4 -0.966 -2.106 1.740 1.00 0.00 O ATOM 41 CB TYR A 4 0.891 -2.858 4.325 1.00 0.00 C ATOM 42 CG TYR A 4 1.523 -3.457 3.093 1.00 0.00 C ATOM 43 CD1 TYR A 4 1.548 -4.846 2.920 1.00 0.00 C ATOM 44 CD2 TYR A 4 2.089 -2.620 2.125 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.142 -5.397 1.778 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.681 -3.172 0.983 1.00 0.00 C ATOM 47 CZ TYR A 4 2.708 -4.560 0.810 1.00 0.00 C ATOM 48 OH TYR A 4 3.297 -5.102 -0.314 1.00 0.00 O ATOM 0 H TYR A 4 -1.528 -4.021 2.838 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.037 -2.117 4.936 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.396 -1.929 4.591 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.005 -3.536 5.171 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.110 -5.492 3.666 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.069 -1.549 2.259 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.163 -6.468 1.644 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.117 -2.526 0.235 1.00 0.00 H new ATOM 0 HH TYR A 4 2.671 -5.055 -1.067 1.00 0.00 H new ATOM 58 N CYS A 5 -0.600 -0.354 3.103 1.00 0.00 N ATOM 59 CA CYS A 5 -0.718 0.617 2.022 1.00 0.00 C ATOM 60 C CYS A 5 0.650 0.926 1.424 1.00 0.00 C ATOM 61 O CYS A 5 1.659 0.930 2.131 1.00 0.00 O ATOM 62 CB CYS A 5 -1.342 1.911 2.538 1.00 0.00 C ATOM 63 SG CYS A 5 -2.650 1.540 3.732 1.00 0.00 S ATOM 0 H CYS A 5 -0.410 0.047 4.021 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.357 0.186 1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.577 2.531 3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.751 2.484 1.705 1.00 0.00 H new ATOM 68 N ARG A 6 0.677 1.192 0.121 1.00 0.00 N ATOM 69 CA ARG A 6 1.929 1.510 -0.560 1.00 0.00 C ATOM 70 C ARG A 6 1.718 2.604 -1.607 1.00 0.00 C ATOM 71 O ARG A 6 0.601 2.811 -2.084 1.00 0.00 O ATOM 72 CB ARG A 6 2.494 0.261 -1.239 1.00 0.00 C ATOM 73 CG ARG A 6 1.567 -0.195 -2.367 1.00 0.00 C ATOM 74 CD ARG A 6 2.389 -0.981 -3.385 1.00 0.00 C ATOM 75 NE ARG A 6 3.198 -0.071 -4.185 1.00 0.00 N ATOM 76 CZ ARG A 6 4.411 -0.417 -4.604 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.898 -1.589 -4.301 1.00 0.00 N ATOM 78 NH2 ARG A 6 5.115 0.415 -5.323 1.00 0.00 N ATOM 0 H ARG A 6 -0.147 1.194 -0.481 1.00 0.00 H new ATOM 0 HA ARG A 6 2.636 1.870 0.188 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.486 0.473 -1.638 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.608 -0.539 -0.507 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.764 -0.815 -1.969 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.098 0.666 -2.843 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.032 -1.695 -2.871 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.727 -1.556 -4.032 1.00 0.00 H new ATOM 0 HE ARG A 6 2.827 0.848 -4.428 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.348 -2.241 -3.742 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.829 -1.853 -4.623 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.734 1.330 -5.563 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.046 0.150 -5.645 1.00 0.00 H new ATOM 92 N THR A 7 2.794 3.298 -1.965 1.00 0.00 N ATOM 93 CA THR A 7 2.705 4.359 -2.963 1.00 0.00 C ATOM 94 C THR A 7 2.820 3.780 -4.372 1.00 0.00 C ATOM 95 O THR A 7 3.795 4.033 -5.080 1.00 0.00 O ATOM 96 CB THR A 7 3.818 5.386 -2.736 1.00 0.00 C ATOM 97 OG1 THR A 7 4.240 5.910 -3.988 1.00 0.00 O ATOM 98 CG2 THR A 7 4.998 4.712 -2.036 1.00 0.00 C ATOM 0 H THR A 7 3.728 3.148 -1.584 1.00 0.00 H new ATOM 0 HA THR A 7 1.736 4.848 -2.862 1.00 0.00 H new ATOM 0 HB THR A 7 3.444 6.198 -2.112 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.707 5.212 -4.494 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.791 5.443 -1.874 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.671 4.312 -1.076 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.375 3.900 -2.658 1.00 0.00 H new ATOM 106 N GLY A 8 1.820 2.999 -4.770 1.00 0.00 N ATOM 107 CA GLY A 8 1.821 2.391 -6.098 1.00 0.00 C ATOM 108 C GLY A 8 1.280 0.965 -6.049 1.00 0.00 C ATOM 109 O GLY A 8 0.740 0.529 -5.032 1.00 0.00 O ATOM 0 H GLY A 8 1.006 2.773 -4.199 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.214 2.991 -6.776 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.835 2.385 -6.498 1.00 0.00 H new ATOM 113 N ARG A 9 1.434 0.240 -7.153 1.00 0.00 N ATOM 114 CA ARG A 9 0.962 -1.138 -7.221 1.00 0.00 C ATOM 115 C ARG A 9 1.843 -2.053 -6.384 1.00 0.00 C ATOM 116 O ARG A 9 2.996 -1.733 -6.102 1.00 0.00 O ATOM 117 CB ARG A 9 0.939 -1.633 -8.663 1.00 0.00 C ATOM 118 CG ARG A 9 -0.437 -1.376 -9.270 1.00 0.00 C ATOM 119 CD ARG A 9 -0.570 -2.197 -10.545 1.00 0.00 C ATOM 120 NE ARG A 9 0.361 -1.718 -11.563 1.00 0.00 N ATOM 121 CZ ARG A 9 0.135 -0.583 -12.221 1.00 0.00 C ATOM 122 NH1 ARG A 9 -0.934 0.118 -11.963 1.00 0.00 N ATOM 123 NH2 ARG A 9 0.980 -0.175 -13.128 1.00 0.00 N ATOM 0 H ARG A 9 1.878 0.580 -8.006 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.052 -1.160 -6.822 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.706 -1.123 -9.246 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.169 -2.698 -8.696 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.219 -1.649 -8.562 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.561 -0.315 -9.489 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.374 -3.247 -10.330 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.592 -2.134 -10.920 1.00 0.00 H new ATOM 0 HE ARG A 9 1.198 -2.262 -11.773 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.597 -0.203 -11.257 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.107 0.988 -12.467 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.814 -0.726 -13.333 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.807 0.695 -13.632 1.00 0.00 H new ATOM 137 N CYS A 10 1.289 -3.192 -5.987 1.00 0.00 N ATOM 138 CA CYS A 10 2.034 -4.145 -5.167 1.00 0.00 C ATOM 139 C CYS A 10 2.471 -5.343 -6.006 1.00 0.00 C ATOM 140 O CYS A 10 2.416 -5.305 -7.236 1.00 0.00 O ATOM 141 CB CYS A 10 1.166 -4.623 -4.000 1.00 0.00 C ATOM 142 SG CYS A 10 1.408 -3.531 -2.569 1.00 0.00 S ATOM 0 H CYS A 10 0.337 -3.478 -6.215 1.00 0.00 H new ATOM 0 HA CYS A 10 2.921 -3.646 -4.776 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.116 -4.627 -4.293 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.427 -5.648 -3.736 1.00 0.00 H new ATOM 147 N ALA A 11 2.908 -6.400 -5.333 1.00 0.00 N ATOM 148 CA ALA A 11 3.358 -7.601 -6.029 1.00 0.00 C ATOM 149 C ALA A 11 2.175 -8.497 -6.379 1.00 0.00 C ATOM 150 O ALA A 11 1.083 -8.343 -5.836 1.00 0.00 O ATOM 151 CB ALA A 11 4.351 -8.372 -5.156 1.00 0.00 C ATOM 0 H ALA A 11 2.961 -6.452 -4.316 1.00 0.00 H new ATOM 0 HA ALA A 11 3.850 -7.298 -6.953 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.681 -9.267 -5.684 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.212 -7.740 -4.939 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.868 -8.659 -4.222 1.00 0.00 H new ATOM 157 N THR A 12 2.402 -9.434 -7.292 1.00 0.00 N ATOM 158 CA THR A 12 1.350 -10.352 -7.713 1.00 0.00 C ATOM 159 C THR A 12 0.866 -11.191 -6.536 1.00 0.00 C ATOM 160 O THR A 12 -0.336 -11.391 -6.356 1.00 0.00 O ATOM 161 CB THR A 12 1.870 -11.272 -8.818 1.00 0.00 C ATOM 162 OG1 THR A 12 2.225 -10.494 -9.952 1.00 0.00 O ATOM 163 CG2 THR A 12 0.776 -12.268 -9.201 1.00 0.00 C ATOM 0 H THR A 12 3.300 -9.578 -7.753 1.00 0.00 H new ATOM 0 HA THR A 12 0.514 -9.765 -8.093 1.00 0.00 H new ATOM 0 HB THR A 12 2.747 -11.813 -8.463 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.560 -11.082 -10.660 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.143 -12.926 -9.989 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.504 -12.863 -8.329 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.100 -11.727 -9.559 1.00 0.00 H new ATOM 171 N ARG A 13 1.807 -11.678 -5.741 1.00 0.00 N ATOM 172 CA ARG A 13 1.472 -12.494 -4.582 1.00 0.00 C ATOM 173 C ARG A 13 0.543 -11.727 -3.645 1.00 0.00 C ATOM 174 O ARG A 13 -0.256 -12.323 -2.923 1.00 0.00 O ATOM 175 CB ARG A 13 2.751 -12.879 -3.832 1.00 0.00 C ATOM 176 CG ARG A 13 3.593 -13.833 -4.687 1.00 0.00 C ATOM 177 CD ARG A 13 3.041 -15.256 -4.570 1.00 0.00 C ATOM 178 NE ARG A 13 3.915 -16.195 -5.270 1.00 0.00 N ATOM 179 CZ ARG A 13 3.604 -16.675 -6.471 1.00 0.00 C ATOM 180 NH1 ARG A 13 2.497 -16.314 -7.062 1.00 0.00 N ATOM 181 NH2 ARG A 13 4.413 -17.512 -7.063 1.00 0.00 N ATOM 0 H ARG A 13 2.806 -11.523 -5.876 1.00 0.00 H new ATOM 0 HA ARG A 13 0.965 -13.396 -4.924 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.327 -11.984 -3.596 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.498 -13.354 -2.884 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.579 -13.512 -5.728 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.633 -13.808 -4.360 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.960 -15.537 -3.520 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.036 -15.300 -4.991 1.00 0.00 H new ATOM 0 HE ARG A 13 4.785 -16.490 -4.827 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.864 -15.659 -6.603 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.266 -16.686 -7.983 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.279 -17.795 -6.604 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.179 -17.883 -7.984 1.00 0.00 H new ATOM 195 N GLU A 14 0.663 -10.402 -3.655 1.00 0.00 N ATOM 196 CA GLU A 14 -0.166 -9.564 -2.796 1.00 0.00 C ATOM 197 C GLU A 14 -1.593 -9.496 -3.326 1.00 0.00 C ATOM 198 O GLU A 14 -1.879 -9.964 -4.428 1.00 0.00 O ATOM 199 CB GLU A 14 0.414 -8.154 -2.723 1.00 0.00 C ATOM 200 CG GLU A 14 1.929 -8.214 -2.898 1.00 0.00 C ATOM 201 CD GLU A 14 2.602 -7.145 -2.046 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.891 -6.399 -1.399 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.821 -7.092 -2.050 1.00 0.00 O ATOM 0 H GLU A 14 1.320 -9.890 -4.243 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.179 -10.005 -1.800 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.027 -7.528 -3.498 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.166 -7.697 -1.765 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.296 -9.200 -2.613 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.187 -8.068 -3.947 1.00 0.00 H new ATOM 210 N SER A 15 -2.486 -8.911 -2.534 1.00 0.00 N ATOM 211 CA SER A 15 -3.882 -8.789 -2.940 1.00 0.00 C ATOM 212 C SER A 15 -4.455 -7.447 -2.537 1.00 0.00 C ATOM 213 O SER A 15 -4.319 -7.022 -1.393 1.00 0.00 O ATOM 214 CB SER A 15 -4.705 -9.887 -2.298 1.00 0.00 C ATOM 215 OG SER A 15 -4.300 -10.051 -0.948 1.00 0.00 O ATOM 0 H SER A 15 -2.272 -8.518 -1.617 1.00 0.00 H new ATOM 0 HA SER A 15 -3.921 -8.877 -4.026 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.765 -9.636 -2.343 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.575 -10.821 -2.844 1.00 0.00 H new ATOM 0 HG SER A 15 -3.366 -10.345 -0.920 1.00 0.00 H new ATOM 221 N LEU A 16 -5.114 -6.799 -3.485 1.00 0.00 N ATOM 222 CA LEU A 16 -5.717 -5.496 -3.226 1.00 0.00 C ATOM 223 C LEU A 16 -6.999 -5.635 -2.412 1.00 0.00 C ATOM 224 O LEU A 16 -7.907 -6.378 -2.780 1.00 0.00 O ATOM 225 CB LEU A 16 -6.021 -4.775 -4.544 1.00 0.00 C ATOM 226 CG LEU A 16 -5.264 -3.440 -4.593 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.775 -2.518 -3.481 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.766 -3.691 -4.398 1.00 0.00 C ATOM 0 H LEU A 16 -5.246 -7.148 -4.434 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.002 -4.909 -2.650 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.728 -5.401 -5.387 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.093 -4.599 -4.634 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.430 -2.968 -5.561 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.237 -1.571 -3.517 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.840 -2.335 -3.621 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.612 -2.991 -2.513 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.231 -2.742 -4.433 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.600 -4.166 -3.431 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.400 -4.344 -5.191 1.00 0.00 H new ATOM 240 N SER A 17 -7.059 -4.908 -1.301 1.00 0.00 N ATOM 241 CA SER A 17 -8.227 -4.946 -0.431 1.00 0.00 C ATOM 242 C SER A 17 -9.018 -3.644 -0.523 1.00 0.00 C ATOM 243 O SER A 17 -10.200 -3.600 -0.183 1.00 0.00 O ATOM 244 CB SER A 17 -7.782 -5.167 1.013 1.00 0.00 C ATOM 245 OG SER A 17 -7.154 -3.988 1.493 1.00 0.00 O ATOM 0 H SER A 17 -6.314 -4.287 -0.983 1.00 0.00 H new ATOM 0 HA SER A 17 -8.869 -5.766 -0.753 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.641 -5.416 1.637 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.092 -6.009 1.069 1.00 0.00 H new ATOM 0 HG SER A 17 -6.849 -3.448 0.734 1.00 0.00 H new ATOM 251 N GLY A 18 -8.356 -2.583 -0.972 1.00 0.00 N ATOM 252 CA GLY A 18 -9.006 -1.283 -1.088 1.00 0.00 C ATOM 253 C GLY A 18 -7.981 -0.179 -1.316 1.00 0.00 C ATOM 254 O GLY A 18 -6.779 -0.439 -1.382 1.00 0.00 O ATOM 0 H GLY A 18 -7.377 -2.597 -1.259 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.717 -1.300 -1.914 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.575 -1.075 -0.182 1.00 0.00 H new ATOM 258 N VAL A 19 -8.463 1.053 -1.434 1.00 0.00 N ATOM 259 CA VAL A 19 -7.578 2.192 -1.652 1.00 0.00 C ATOM 260 C VAL A 19 -7.285 2.895 -0.328 1.00 0.00 C ATOM 261 O VAL A 19 -8.191 3.392 0.340 1.00 0.00 O ATOM 262 CB VAL A 19 -8.230 3.181 -2.620 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.737 3.225 -2.363 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.640 4.577 -2.399 1.00 0.00 C ATOM 0 H VAL A 19 -9.454 1.288 -1.383 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.643 1.830 -2.078 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.041 2.862 -3.645 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.203 3.929 -3.052 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.161 2.233 -2.516 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.922 3.544 -1.337 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.105 5.282 -3.089 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.830 4.894 -1.374 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.565 4.550 -2.577 1.00 0.00 H new ATOM 274 N CYS A 20 -6.008 2.929 0.035 1.00 0.00 N ATOM 275 CA CYS A 20 -5.576 3.570 1.272 1.00 0.00 C ATOM 276 C CYS A 20 -5.522 5.085 1.097 1.00 0.00 C ATOM 277 O CYS A 20 -5.782 5.604 0.012 1.00 0.00 O ATOM 278 CB CYS A 20 -4.187 3.060 1.643 1.00 0.00 C ATOM 279 SG CYS A 20 -4.317 1.527 2.594 1.00 0.00 S ATOM 0 H CYS A 20 -5.251 2.519 -0.512 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.289 3.330 2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.602 2.887 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.659 3.814 2.226 1.00 0.00 H new ATOM 284 N GLU A 21 -5.174 5.785 2.172 1.00 0.00 N ATOM 285 CA GLU A 21 -5.076 7.241 2.132 1.00 0.00 C ATOM 286 C GLU A 21 -3.956 7.714 3.054 1.00 0.00 C ATOM 287 O GLU A 21 -4.080 7.650 4.278 1.00 0.00 O ATOM 288 CB GLU A 21 -6.403 7.861 2.568 1.00 0.00 C ATOM 289 CG GLU A 21 -6.306 9.384 2.497 1.00 0.00 C ATOM 290 CD GLU A 21 -7.629 10.010 2.922 1.00 0.00 C ATOM 291 OE1 GLU A 21 -8.609 9.286 2.996 1.00 0.00 O ATOM 292 OE2 GLU A 21 -7.645 11.206 3.166 1.00 0.00 O ATOM 0 H GLU A 21 -4.956 5.371 3.078 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.852 7.554 1.112 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.209 7.508 1.925 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.645 7.549 3.584 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.503 9.736 3.144 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.057 9.694 1.482 1.00 0.00 H new ATOM 299 N ILE A 22 -2.859 8.176 2.463 1.00 0.00 N ATOM 300 CA ILE A 22 -1.721 8.640 3.251 1.00 0.00 C ATOM 301 C ILE A 22 -1.253 10.013 2.770 1.00 0.00 C ATOM 302 O ILE A 22 -1.123 10.249 1.570 1.00 0.00 O ATOM 303 CB ILE A 22 -0.570 7.639 3.134 1.00 0.00 C ATOM 304 CG1 ILE A 22 -1.021 6.270 3.661 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.615 8.137 3.969 1.00 0.00 C ATOM 306 CD1 ILE A 22 -0.124 5.178 3.076 1.00 0.00 C ATOM 0 H ILE A 22 -2.733 8.239 1.453 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.033 8.722 4.292 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.274 7.545 2.089 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.970 6.253 4.750 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.060 6.087 3.387 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.439 7.428 3.890 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.937 9.110 3.599 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.313 8.227 5.012 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.444 4.205 3.450 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.197 5.191 1.989 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.909 5.359 3.372 1.00 0.00 H new ATOM 318 N SER A 23 -0.992 10.914 3.711 1.00 0.00 N ATOM 319 CA SER A 23 -0.536 12.256 3.352 1.00 0.00 C ATOM 320 C SER A 23 -1.547 12.947 2.446 1.00 0.00 C ATOM 321 O SER A 23 -1.189 13.816 1.651 1.00 0.00 O ATOM 322 CB SER A 23 0.815 12.168 2.642 1.00 0.00 C ATOM 323 OG SER A 23 0.599 12.046 1.241 1.00 0.00 O ATOM 0 H SER A 23 -1.086 10.746 4.713 1.00 0.00 H new ATOM 0 HA SER A 23 -0.433 12.842 4.265 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.410 13.056 2.855 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.379 11.311 3.011 1.00 0.00 H new ATOM 0 HG SER A 23 0.100 11.223 1.057 1.00 0.00 H new ATOM 329 N GLY A 24 -2.811 12.554 2.568 1.00 0.00 N ATOM 330 CA GLY A 24 -3.868 13.144 1.752 1.00 0.00 C ATOM 331 C GLY A 24 -3.900 12.511 0.365 1.00 0.00 C ATOM 332 O GLY A 24 -4.803 12.774 -0.429 1.00 0.00 O ATOM 0 H GLY A 24 -3.127 11.835 3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.832 13.005 2.242 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.707 14.218 1.663 1.00 0.00 H new ATOM 336 N ARG A 25 -2.911 11.671 0.088 1.00 0.00 N ATOM 337 CA ARG A 25 -2.825 10.996 -1.198 1.00 0.00 C ATOM 338 C ARG A 25 -3.390 9.586 -1.102 1.00 0.00 C ATOM 339 O ARG A 25 -3.219 8.902 -0.094 1.00 0.00 O ATOM 340 CB ARG A 25 -1.371 10.942 -1.669 1.00 0.00 C ATOM 341 CG ARG A 25 -1.268 10.057 -2.916 1.00 0.00 C ATOM 342 CD ARG A 25 0.185 9.994 -3.390 1.00 0.00 C ATOM 343 NE ARG A 25 0.274 9.258 -4.647 1.00 0.00 N ATOM 344 CZ ARG A 25 1.434 8.771 -5.077 1.00 0.00 C ATOM 345 NH1 ARG A 25 2.517 8.949 -4.372 1.00 0.00 N ATOM 346 NH2 ARG A 25 1.489 8.112 -6.202 1.00 0.00 N ATOM 0 H ARG A 25 -2.158 11.442 0.737 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.414 11.560 -1.921 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.013 11.947 -1.893 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.736 10.547 -0.876 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.630 9.054 -2.692 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.901 10.455 -3.709 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.576 11.003 -3.522 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.802 9.510 -2.632 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.568 9.115 -5.205 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.474 9.462 -3.491 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.407 8.576 -4.701 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.642 7.970 -6.752 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.379 7.739 -6.531 1.00 0.00 H new ATOM 360 N LEU A 26 -4.066 9.158 -2.160 1.00 0.00 N ATOM 361 CA LEU A 26 -4.655 7.829 -2.189 1.00 0.00 C ATOM 362 C LEU A 26 -3.573 6.761 -2.335 1.00 0.00 C ATOM 363 O LEU A 26 -2.728 6.830 -3.227 1.00 0.00 O ATOM 364 CB LEU A 26 -5.650 7.729 -3.349 1.00 0.00 C ATOM 365 CG LEU A 26 -4.892 7.644 -4.674 1.00 0.00 C ATOM 366 CD1 LEU A 26 -4.724 6.178 -5.079 1.00 0.00 C ATOM 367 CD2 LEU A 26 -5.678 8.382 -5.760 1.00 0.00 C ATOM 0 H LEU A 26 -4.219 9.709 -3.004 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.179 7.660 -1.248 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.282 6.850 -3.224 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.309 8.597 -3.351 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.910 8.103 -4.556 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.183 6.121 -6.024 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.164 5.649 -4.308 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.705 5.718 -5.194 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.138 8.322 -6.705 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.660 7.923 -5.874 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.797 9.428 -5.476 1.00 0.00 H new ATOM 379 N TYR A 27 -3.616 5.771 -1.451 1.00 0.00 N ATOM 380 CA TYR A 27 -2.649 4.679 -1.479 1.00 0.00 C ATOM 381 C TYR A 27 -3.347 3.366 -1.804 1.00 0.00 C ATOM 382 O TYR A 27 -4.565 3.252 -1.675 1.00 0.00 O ATOM 383 CB TYR A 27 -1.940 4.559 -0.136 1.00 0.00 C ATOM 384 CG TYR A 27 -0.717 5.441 -0.127 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.836 6.824 -0.302 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.543 4.865 0.051 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.312 7.627 -0.300 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.688 5.667 0.055 1.00 0.00 C ATOM 389 CZ TYR A 27 1.573 7.048 -0.123 1.00 0.00 C ATOM 390 OH TYR A 27 2.703 7.840 -0.124 1.00 0.00 O ATOM 0 H TYR A 27 -4.309 5.702 -0.706 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.911 4.896 -2.252 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.615 4.848 0.670 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.654 3.523 0.044 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.810 7.271 -0.438 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.633 3.797 0.186 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.223 8.695 -0.435 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.661 5.219 0.196 1.00 0.00 H new ATOM 0 HH TYR A 27 3.495 7.280 0.012 1.00 0.00 H new ATOM 400 N ARG A 28 -2.574 2.376 -2.229 1.00 0.00 N ATOM 401 CA ARG A 28 -3.141 1.078 -2.563 1.00 0.00 C ATOM 402 C ARG A 28 -2.897 0.092 -1.424 1.00 0.00 C ATOM 403 O ARG A 28 -1.788 0.005 -0.897 1.00 0.00 O ATOM 404 CB ARG A 28 -2.504 0.543 -3.848 1.00 0.00 C ATOM 405 CG ARG A 28 -2.965 1.381 -5.043 1.00 0.00 C ATOM 406 CD ARG A 28 -2.269 0.881 -6.311 1.00 0.00 C ATOM 407 NE ARG A 28 -2.750 1.621 -7.475 1.00 0.00 N ATOM 408 CZ ARG A 28 -1.913 2.091 -8.398 1.00 0.00 C ATOM 409 NH1 ARG A 28 -0.625 1.899 -8.287 1.00 0.00 N ATOM 410 NH2 ARG A 28 -2.384 2.747 -9.422 1.00 0.00 N ATOM 0 H ARG A 28 -1.564 2.445 -2.350 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.214 1.193 -2.715 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.417 0.575 -3.767 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.782 -0.501 -3.995 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.047 1.310 -5.156 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.731 2.432 -4.876 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.190 1.002 -6.214 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.460 -0.184 -6.444 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.751 1.782 -7.583 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.253 1.385 -7.488 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.008 2.263 -8.999 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.389 2.898 -9.513 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.748 3.109 -10.132 1.00 0.00 H new ATOM 424 N LEU A 29 -3.936 -0.645 -1.042 1.00 0.00 N ATOM 425 CA LEU A 29 -3.809 -1.616 0.038 1.00 0.00 C ATOM 426 C LEU A 29 -3.691 -3.025 -0.517 1.00 0.00 C ATOM 427 O LEU A 29 -4.666 -3.580 -1.015 1.00 0.00 O ATOM 428 CB LEU A 29 -5.035 -1.535 0.953 1.00 0.00 C ATOM 429 CG LEU A 29 -4.938 -2.599 2.051 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.616 -2.441 2.802 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.097 -2.412 3.033 1.00 0.00 C ATOM 0 H LEU A 29 -4.865 -0.589 -1.459 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.907 -1.384 0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.101 -0.543 1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.944 -1.683 0.371 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.986 -3.591 1.602 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.548 -3.199 3.583 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.786 -2.562 2.106 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.570 -1.450 3.253 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.034 -3.166 3.818 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.040 -1.419 3.479 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.044 -2.518 2.503 1.00 0.00 H new ATOM 443 N CYS A 30 -2.501 -3.607 -0.418 1.00 0.00 N ATOM 444 CA CYS A 30 -2.292 -4.960 -0.914 1.00 0.00 C ATOM 445 C CYS A 30 -2.039 -5.915 0.250 1.00 0.00 C ATOM 446 O CYS A 30 -1.478 -5.517 1.272 1.00 0.00 O ATOM 447 CB CYS A 30 -1.115 -4.993 -1.887 1.00 0.00 C ATOM 448 SG CYS A 30 0.389 -4.420 -1.071 1.00 0.00 S ATOM 0 H CYS A 30 -1.677 -3.170 -0.005 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.190 -5.280 -1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.971 -6.007 -2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.331 -4.364 -2.751 1.00 0.00 H new ATOM 453 N CYS A 31 -2.458 -7.175 0.112 1.00 0.00 N ATOM 454 CA CYS A 31 -2.259 -8.133 1.184 1.00 0.00 C ATOM 455 C CYS A 31 -1.517 -9.356 0.668 1.00 0.00 C ATOM 456 O CYS A 31 -1.853 -9.893 -0.385 1.00 0.00 O ATOM 457 CB CYS A 31 -3.607 -8.550 1.764 1.00 0.00 C ATOM 458 SG CYS A 31 -4.548 -7.083 2.242 1.00 0.00 S ATOM 0 H CYS A 31 -2.927 -7.543 -0.716 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.662 -7.665 1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.166 -9.128 1.029 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.457 -9.195 2.630 1.00 0.00 H new ATOM 463 N ARG A 32 -0.506 -9.787 1.409 1.00 0.00 N ATOM 464 CA ARG A 32 0.278 -10.945 1.001 1.00 0.00 C ATOM 465 C ARG A 32 0.505 -11.891 2.175 1.00 0.00 C ATOM 466 O ARG A 32 1.017 -11.437 3.184 1.00 0.00 O ATOM 467 CB ARG A 32 1.615 -10.476 0.442 1.00 0.00 C ATOM 468 CG ARG A 32 2.402 -9.769 1.542 1.00 0.00 C ATOM 469 CD ARG A 32 3.295 -8.702 0.916 1.00 0.00 C ATOM 470 NE ARG A 32 4.417 -9.318 0.213 1.00 0.00 N ATOM 471 CZ ARG A 32 5.362 -8.574 -0.357 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.298 -7.272 -0.288 1.00 0.00 N ATOM 473 NH2 ARG A 32 6.356 -9.144 -0.981 1.00 0.00 N ATOM 474 OXT ARG A 32 0.163 -13.055 2.044 1.00 0.00 O ATOM 0 H ARG A 32 -0.211 -9.358 2.286 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.272 -11.488 0.232 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.182 -11.326 0.063 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.454 -9.800 -0.398 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.719 -9.313 2.259 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.007 -10.489 2.092 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.714 -8.095 0.222 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.668 -8.032 1.691 1.00 0.00 H new ATOM 0 HE ARG A 32 4.477 -10.335 0.158 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.524 -6.825 0.203 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.022 -6.702 -0.725 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.410 -10.161 -1.033 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.079 -8.572 -1.417 1.00 0.00 H new