USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=6 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 GLY N :NH3+ 160:sc= 1.56 (180deg=1.32) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.0463 K(o=0.046,f=-2.1) USER MOD Single : A 13 SER OG : rot -54:sc= 1.3 USER MOD Single : A 16 SER OG : rot 74:sc= 0.18 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -161:sc= 0.126 (180deg=-0.0572) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 33.581 11.643 18.901 1.00 0.00 N ATOM 2 CA GLY A 1 34.999 11.956 18.642 1.00 0.00 C ATOM 3 C GLY A 1 35.161 13.306 17.965 1.00 0.00 C ATOM 4 O GLY A 1 34.202 13.836 17.417 1.00 0.00 O ATOM 0 H1 GLY A 1 33.471 10.618 19.039 1.00 0.00 H new ATOM 0 H2 GLY A 1 33.266 12.144 19.756 1.00 0.00 H new ATOM 0 H3 GLY A 1 33.005 11.946 18.090 1.00 0.00 H new ATOM 0 HA2 GLY A 1 35.550 11.952 19.582 1.00 0.00 H new ATOM 0 HA3 GLY A 1 35.434 11.179 18.014 1.00 0.00 H new ATOM 10 N SER A 2 36.367 13.885 17.974 1.00 0.00 N ATOM 11 CA SER A 2 36.647 15.236 17.437 1.00 0.00 C ATOM 12 C SER A 2 36.212 15.487 15.979 1.00 0.00 C ATOM 13 O SER A 2 35.845 16.616 15.640 1.00 0.00 O ATOM 14 CB SER A 2 38.143 15.556 17.562 1.00 0.00 C ATOM 15 OG SER A 2 38.926 14.658 16.792 1.00 0.00 O ATOM 0 H SER A 2 37.193 13.427 18.359 1.00 0.00 H new ATOM 0 HA SER A 2 36.033 15.897 18.049 1.00 0.00 H new ATOM 0 HB2 SER A 2 38.328 16.578 17.232 1.00 0.00 H new ATOM 0 HB3 SER A 2 38.443 15.499 18.608 1.00 0.00 H new ATOM 0 HG SER A 2 39.874 14.886 16.888 1.00 0.00 H new ATOM 21 N ALA A 3 36.190 14.463 15.117 1.00 0.00 N ATOM 22 CA ALA A 3 35.758 14.575 13.718 1.00 0.00 C ATOM 23 C ALA A 3 34.295 14.161 13.466 1.00 0.00 C ATOM 24 O ALA A 3 33.755 14.398 12.382 1.00 0.00 O ATOM 25 CB ALA A 3 36.753 13.809 12.837 1.00 0.00 C ATOM 0 H ALA A 3 36.476 13.519 15.376 1.00 0.00 H new ATOM 0 HA ALA A 3 35.766 15.631 13.449 1.00 0.00 H new ATOM 0 HB1 ALA A 3 36.446 13.882 11.794 1.00 0.00 H new ATOM 0 HB2 ALA A 3 37.748 14.238 12.954 1.00 0.00 H new ATOM 0 HB3 ALA A 3 36.773 12.761 13.137 1.00 0.00 H new ATOM 31 N PHE A 4 33.655 13.594 14.484 1.00 0.00 N ATOM 32 CA PHE A 4 32.277 13.094 14.501 1.00 0.00 C ATOM 33 C PHE A 4 31.610 13.441 15.842 1.00 0.00 C ATOM 34 O PHE A 4 31.559 12.632 16.774 1.00 0.00 O ATOM 35 CB PHE A 4 32.252 11.578 14.245 1.00 0.00 C ATOM 36 CG PHE A 4 32.607 11.150 12.832 1.00 0.00 C ATOM 37 CD1 PHE A 4 33.953 10.951 12.469 1.00 0.00 C ATOM 38 CD2 PHE A 4 31.588 10.922 11.886 1.00 0.00 C ATOM 39 CE1 PHE A 4 34.279 10.545 11.162 1.00 0.00 C ATOM 40 CE2 PHE A 4 31.917 10.512 10.581 1.00 0.00 C ATOM 41 CZ PHE A 4 33.262 10.325 10.218 1.00 0.00 C ATOM 0 H PHE A 4 34.115 13.461 15.385 1.00 0.00 H new ATOM 0 HA PHE A 4 31.713 13.576 13.702 1.00 0.00 H new ATOM 0 HB2 PHE A 4 32.945 11.098 14.937 1.00 0.00 H new ATOM 0 HB3 PHE A 4 31.256 11.203 14.481 1.00 0.00 H new ATOM 0 HD1 PHE A 4 34.736 11.110 13.195 1.00 0.00 H new ATOM 0 HD2 PHE A 4 30.554 11.062 12.163 1.00 0.00 H new ATOM 0 HE1 PHE A 4 35.313 10.402 10.884 1.00 0.00 H new ATOM 0 HE2 PHE A 4 31.135 10.341 9.857 1.00 0.00 H new ATOM 0 HZ PHE A 4 33.513 10.013 9.215 1.00 0.00 H new ATOM 51 N CYS A 5 31.111 14.671 15.935 1.00 0.00 N ATOM 52 CA CYS A 5 30.431 15.239 17.102 1.00 0.00 C ATOM 53 C CYS A 5 29.280 16.137 16.612 1.00 0.00 C ATOM 54 O CYS A 5 29.320 17.366 16.729 1.00 0.00 O ATOM 55 CB CYS A 5 31.455 15.981 17.974 1.00 0.00 C ATOM 56 SG CYS A 5 30.972 16.162 19.709 1.00 0.00 S ATOM 0 H CYS A 5 31.172 15.333 15.162 1.00 0.00 H new ATOM 0 HA CYS A 5 29.992 14.462 17.728 1.00 0.00 H new ATOM 0 HB2 CYS A 5 32.405 15.449 17.928 1.00 0.00 H new ATOM 0 HB3 CYS A 5 31.623 16.972 17.552 1.00 0.00 H new ATOM 61 N ASN A 6 28.307 15.520 15.936 1.00 0.00 N ATOM 62 CA ASN A 6 27.318 16.210 15.115 1.00 0.00 C ATOM 63 C ASN A 6 26.363 17.058 15.969 1.00 0.00 C ATOM 64 O ASN A 6 25.664 16.540 16.843 1.00 0.00 O ATOM 65 CB ASN A 6 26.570 15.183 14.251 1.00 0.00 C ATOM 66 CG ASN A 6 25.621 15.822 13.253 1.00 0.00 C ATOM 67 OD1 ASN A 6 25.637 17.024 13.011 1.00 0.00 O ATOM 68 ND2 ASN A 6 24.787 15.026 12.632 1.00 0.00 N ATOM 0 H ASN A 6 28.185 14.507 15.947 1.00 0.00 H new ATOM 0 HA ASN A 6 27.829 16.910 14.454 1.00 0.00 H new ATOM 0 HB2 ASN A 6 27.295 14.572 13.714 1.00 0.00 H new ATOM 0 HB3 ASN A 6 26.007 14.512 14.900 1.00 0.00 H new ATOM 0 HD21 ASN A 6 24.142 15.404 11.939 1.00 0.00 H new ATOM 0 HD22 ASN A 6 24.783 14.028 12.842 1.00 0.00 H new ATOM 75 N LEU A 7 26.338 18.362 15.689 1.00 0.00 N ATOM 76 CA LEU A 7 25.601 19.361 16.460 1.00 0.00 C ATOM 77 C LEU A 7 24.146 19.555 15.984 1.00 0.00 C ATOM 78 O LEU A 7 23.316 20.038 16.758 1.00 0.00 O ATOM 79 CB LEU A 7 26.423 20.662 16.405 1.00 0.00 C ATOM 80 CG LEU A 7 26.012 21.766 17.397 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.085 21.293 18.849 1.00 0.00 C ATOM 82 CD2 LEU A 7 26.968 22.950 17.242 1.00 0.00 C ATOM 0 H LEU A 7 26.844 18.762 14.898 1.00 0.00 H new ATOM 0 HA LEU A 7 25.489 19.022 17.490 1.00 0.00 H new ATOM 0 HB2 LEU A 7 27.470 20.414 16.582 1.00 0.00 H new ATOM 0 HB3 LEU A 7 26.358 21.067 15.395 1.00 0.00 H new ATOM 0 HG LEU A 7 24.982 22.043 17.173 1.00 0.00 H new ATOM 0 HD11 LEU A 7 25.786 22.105 19.512 1.00 0.00 H new ATOM 0 HD12 LEU A 7 25.415 20.445 18.990 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.106 20.991 19.082 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.687 23.739 17.940 1.00 0.00 H new ATOM 0 HD22 LEU A 7 27.987 22.625 17.453 1.00 0.00 H new ATOM 0 HD23 LEU A 7 26.913 23.331 16.222 1.00 0.00 H new ATOM 94 N ALA A 8 23.834 19.159 14.743 1.00 0.00 N ATOM 95 CA ALA A 8 22.652 19.588 13.988 1.00 0.00 C ATOM 96 C ALA A 8 21.323 19.440 14.755 1.00 0.00 C ATOM 97 O ALA A 8 20.647 20.441 15.005 1.00 0.00 O ATOM 98 CB ALA A 8 22.627 18.822 12.657 1.00 0.00 C ATOM 0 H ALA A 8 24.419 18.508 14.220 1.00 0.00 H new ATOM 0 HA ALA A 8 22.740 20.660 13.812 1.00 0.00 H new ATOM 0 HB1 ALA A 8 21.755 19.126 12.079 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.532 19.044 12.092 1.00 0.00 H new ATOM 0 HB3 ALA A 8 22.576 17.751 12.854 1.00 0.00 H new ATOM 104 N ALA A 9 20.988 18.218 15.183 1.00 0.00 N ATOM 105 CA ALA A 9 19.821 17.905 16.014 1.00 0.00 C ATOM 106 C ALA A 9 20.182 17.722 17.503 1.00 0.00 C ATOM 107 O ALA A 9 19.302 17.559 18.351 1.00 0.00 O ATOM 108 CB ALA A 9 19.107 16.680 15.427 1.00 0.00 C ATOM 0 H ALA A 9 21.541 17.392 14.953 1.00 0.00 H new ATOM 0 HA ALA A 9 19.139 18.755 15.995 1.00 0.00 H new ATOM 0 HB1 ALA A 9 18.237 16.439 16.038 1.00 0.00 H new ATOM 0 HB2 ALA A 9 18.786 16.899 14.409 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.790 15.831 15.417 1.00 0.00 H new ATOM 114 N CYS A 10 21.470 17.782 17.846 1.00 0.00 N ATOM 115 CA CYS A 10 21.957 17.759 19.229 1.00 0.00 C ATOM 116 C CYS A 10 21.539 19.049 19.953 1.00 0.00 C ATOM 117 O CYS A 10 20.909 18.986 21.007 1.00 0.00 O ATOM 118 CB CYS A 10 23.476 17.557 19.217 1.00 0.00 C ATOM 119 SG CYS A 10 24.316 17.703 20.818 1.00 0.00 S ATOM 0 H CYS A 10 22.220 17.849 17.158 1.00 0.00 H new ATOM 0 HA CYS A 10 21.513 16.930 19.780 1.00 0.00 H new ATOM 0 HB2 CYS A 10 23.687 16.569 18.808 1.00 0.00 H new ATOM 0 HB3 CYS A 10 23.913 18.285 18.533 1.00 0.00 H new ATOM 124 N GLU A 11 21.757 20.216 19.337 1.00 0.00 N ATOM 125 CA GLU A 11 21.260 21.507 19.840 1.00 0.00 C ATOM 126 C GLU A 11 19.738 21.527 20.028 1.00 0.00 C ATOM 127 O GLU A 11 19.256 22.012 21.049 1.00 0.00 O ATOM 128 CB GLU A 11 21.687 22.624 18.872 1.00 0.00 C ATOM 129 CG GLU A 11 22.967 23.310 19.356 1.00 0.00 C ATOM 130 CD GLU A 11 22.642 24.469 20.302 1.00 0.00 C ATOM 131 OE1 GLU A 11 22.083 24.250 21.396 1.00 0.00 O ATOM 132 OE2 GLU A 11 22.885 25.641 19.924 1.00 0.00 O ATOM 0 H GLU A 11 22.287 20.295 18.469 1.00 0.00 H new ATOM 0 HA GLU A 11 21.698 21.667 20.825 1.00 0.00 H new ATOM 0 HB2 GLU A 11 21.847 22.207 17.878 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.887 23.359 18.784 1.00 0.00 H new ATOM 0 HG2 GLU A 11 23.602 22.586 19.867 1.00 0.00 H new ATOM 0 HG3 GLU A 11 23.531 23.681 18.500 1.00 0.00 H new ATOM 139 N LEU A 12 18.982 20.923 19.105 1.00 0.00 N ATOM 140 CA LEU A 12 17.522 20.809 19.210 1.00 0.00 C ATOM 141 C LEU A 12 17.118 19.979 20.440 1.00 0.00 C ATOM 142 O LEU A 12 16.253 20.394 21.209 1.00 0.00 O ATOM 143 CB LEU A 12 16.947 20.204 17.911 1.00 0.00 C ATOM 144 CG LEU A 12 17.388 20.903 16.611 1.00 0.00 C ATOM 145 CD1 LEU A 12 16.777 20.202 15.397 1.00 0.00 C ATOM 146 CD2 LEU A 12 16.961 22.372 16.564 1.00 0.00 C ATOM 0 H LEU A 12 19.366 20.498 18.261 1.00 0.00 H new ATOM 0 HA LEU A 12 17.102 21.806 19.342 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.238 19.155 17.858 1.00 0.00 H new ATOM 0 HB3 LEU A 12 15.859 20.230 17.968 1.00 0.00 H new ATOM 0 HG LEU A 12 18.476 20.849 16.589 1.00 0.00 H new ATOM 0 HD11 LEU A 12 17.097 20.707 14.486 1.00 0.00 H new ATOM 0 HD12 LEU A 12 17.108 19.164 15.372 1.00 0.00 H new ATOM 0 HD13 LEU A 12 15.690 20.235 15.467 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.296 22.819 15.628 1.00 0.00 H new ATOM 0 HD22 LEU A 12 15.875 22.437 16.629 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.408 22.908 17.402 1.00 0.00 H new ATOM 158 N SER A 13 17.818 18.866 20.690 1.00 0.00 N ATOM 159 CA SER A 13 17.588 17.992 21.851 1.00 0.00 C ATOM 160 C SER A 13 17.954 18.645 23.187 1.00 0.00 C ATOM 161 O SER A 13 17.485 18.218 24.241 1.00 0.00 O ATOM 162 CB SER A 13 18.347 16.673 21.678 1.00 0.00 C ATOM 163 OG SER A 13 19.731 16.796 21.963 1.00 0.00 O ATOM 0 H SER A 13 18.571 18.541 20.084 1.00 0.00 H new ATOM 0 HA SER A 13 16.516 17.800 21.887 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.911 15.919 22.333 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.221 16.318 20.655 1.00 0.00 H new ATOM 0 HG SER A 13 20.114 17.516 21.419 1.00 0.00 H new ATOM 169 N CYS A 14 18.778 19.691 23.150 1.00 0.00 N ATOM 170 CA CYS A 14 19.101 20.524 24.304 1.00 0.00 C ATOM 171 C CYS A 14 18.101 21.688 24.456 1.00 0.00 C ATOM 172 O CYS A 14 17.670 21.993 25.567 1.00 0.00 O ATOM 173 CB CYS A 14 20.559 20.971 24.168 1.00 0.00 C ATOM 174 SG CYS A 14 21.766 19.617 24.322 1.00 0.00 S ATOM 0 H CYS A 14 19.250 19.989 22.296 1.00 0.00 H new ATOM 0 HA CYS A 14 19.003 19.959 25.231 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.691 21.454 23.200 1.00 0.00 H new ATOM 0 HB3 CYS A 14 20.771 21.721 24.930 1.00 0.00 H new ATOM 179 N ARG A 15 17.610 22.276 23.358 1.00 0.00 N ATOM 180 CA ARG A 15 16.547 23.294 23.400 1.00 0.00 C ATOM 181 C ARG A 15 15.229 22.743 23.965 1.00 0.00 C ATOM 182 O ARG A 15 14.546 23.462 24.695 1.00 0.00 O ATOM 183 CB ARG A 15 16.379 23.912 22.000 1.00 0.00 C ATOM 184 CG ARG A 15 15.921 25.375 22.073 1.00 0.00 C ATOM 185 CD ARG A 15 16.997 26.349 22.588 1.00 0.00 C ATOM 186 NE ARG A 15 18.076 26.570 21.609 1.00 0.00 N ATOM 187 CZ ARG A 15 19.284 26.040 21.573 1.00 0.00 C ATOM 188 NH1 ARG A 15 19.738 25.197 22.451 1.00 0.00 N ATOM 189 NH2 ARG A 15 20.104 26.354 20.613 1.00 0.00 N ATOM 0 H ARG A 15 17.936 22.062 22.416 1.00 0.00 H new ATOM 0 HA ARG A 15 16.845 24.082 24.092 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.325 23.854 21.461 1.00 0.00 H new ATOM 0 HB3 ARG A 15 15.652 23.332 21.432 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.603 25.694 21.080 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.048 25.439 22.723 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.531 27.304 22.831 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.424 25.958 23.512 1.00 0.00 H new ATOM 0 HE ARG A 15 17.859 27.222 20.855 1.00 0.00 H new ATOM 0 HH11 ARG A 15 19.148 24.905 23.231 1.00 0.00 H new ATOM 0 HH12 ARG A 15 20.684 24.827 22.361 1.00 0.00 H new ATOM 0 HH21 ARG A 15 19.813 27.010 19.888 1.00 0.00 H new ATOM 0 HH22 ARG A 15 21.038 25.944 20.585 1.00 0.00 H new ATOM 203 N SER A 16 14.965 21.444 23.781 1.00 0.00 N ATOM 204 CA SER A 16 13.922 20.667 24.483 1.00 0.00 C ATOM 205 C SER A 16 14.001 20.734 26.021 1.00 0.00 C ATOM 206 O SER A 16 13.035 20.377 26.692 1.00 0.00 O ATOM 207 CB SER A 16 14.017 19.186 24.078 1.00 0.00 C ATOM 208 OG SER A 16 13.856 19.031 22.679 1.00 0.00 O ATOM 0 H SER A 16 15.490 20.878 23.114 1.00 0.00 H new ATOM 0 HA SER A 16 12.977 21.121 24.184 1.00 0.00 H new ATOM 0 HB2 SER A 16 14.983 18.783 24.383 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.252 18.612 24.601 1.00 0.00 H new ATOM 0 HG SER A 16 14.670 19.329 22.221 1.00 0.00 H new ATOM 214 N LEU A 17 15.131 21.172 26.592 1.00 0.00 N ATOM 215 CA LEU A 17 15.387 21.277 28.035 1.00 0.00 C ATOM 216 C LEU A 17 15.595 22.729 28.513 1.00 0.00 C ATOM 217 O LEU A 17 15.673 22.965 29.720 1.00 0.00 O ATOM 218 CB LEU A 17 16.634 20.445 28.401 1.00 0.00 C ATOM 219 CG LEU A 17 16.791 19.066 27.741 1.00 0.00 C ATOM 220 CD1 LEU A 17 18.071 18.398 28.244 1.00 0.00 C ATOM 221 CD2 LEU A 17 15.626 18.120 28.042 1.00 0.00 C ATOM 0 H LEU A 17 15.929 21.477 26.035 1.00 0.00 H new ATOM 0 HA LEU A 17 14.499 20.895 28.538 1.00 0.00 H new ATOM 0 HB2 LEU A 17 17.516 21.037 28.156 1.00 0.00 H new ATOM 0 HB3 LEU A 17 16.637 20.302 29.482 1.00 0.00 H new ATOM 0 HG LEU A 17 16.820 19.243 26.666 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.180 17.420 27.774 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.930 19.020 27.991 1.00 0.00 H new ATOM 0 HD13 LEU A 17 18.017 18.277 29.326 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.797 17.164 27.548 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.553 17.964 29.118 1.00 0.00 H new ATOM 0 HD23 LEU A 17 14.698 18.558 27.675 1.00 0.00 H new ATOM 233 N GLY A 18 15.716 23.701 27.600 1.00 0.00 N ATOM 234 CA GLY A 18 15.972 25.114 27.923 1.00 0.00 C ATOM 235 C GLY A 18 17.450 25.499 28.122 1.00 0.00 C ATOM 236 O GLY A 18 17.721 26.589 28.636 1.00 0.00 O ATOM 0 H GLY A 18 15.638 23.526 26.598 1.00 0.00 H new ATOM 0 HA2 GLY A 18 15.560 25.730 27.124 1.00 0.00 H new ATOM 0 HA3 GLY A 18 15.425 25.364 28.832 1.00 0.00 H new ATOM 240 N LEU A 19 18.400 24.641 27.724 1.00 0.00 N ATOM 241 CA LEU A 19 19.854 24.926 27.716 1.00 0.00 C ATOM 242 C LEU A 19 20.488 24.734 26.315 1.00 0.00 C ATOM 243 O LEU A 19 19.791 24.461 25.331 1.00 0.00 O ATOM 244 CB LEU A 19 20.584 24.171 28.869 1.00 0.00 C ATOM 245 CG LEU A 19 20.526 22.628 28.976 1.00 0.00 C ATOM 246 CD1 LEU A 19 19.480 22.187 30.000 1.00 0.00 C ATOM 247 CD2 LEU A 19 20.218 21.953 27.653 1.00 0.00 C ATOM 0 H LEU A 19 18.179 23.703 27.389 1.00 0.00 H new ATOM 0 HA LEU A 19 19.992 25.986 27.927 1.00 0.00 H new ATOM 0 HB2 LEU A 19 21.637 24.448 28.815 1.00 0.00 H new ATOM 0 HB3 LEU A 19 20.197 24.570 29.807 1.00 0.00 H new ATOM 0 HG LEU A 19 21.522 22.319 29.294 1.00 0.00 H new ATOM 0 HD11 LEU A 19 19.461 21.099 30.055 1.00 0.00 H new ATOM 0 HD12 LEU A 19 19.734 22.595 30.978 1.00 0.00 H new ATOM 0 HD13 LEU A 19 18.499 22.553 29.698 1.00 0.00 H new ATOM 0 HD21 LEU A 19 20.191 20.872 27.793 1.00 0.00 H new ATOM 0 HD22 LEU A 19 19.250 22.296 27.286 1.00 0.00 H new ATOM 0 HD23 LEU A 19 20.991 22.205 26.927 1.00 0.00 H new ATOM 259 N LEU A 20 21.813 24.886 26.225 1.00 0.00 N ATOM 260 CA LEU A 20 22.601 24.807 24.991 1.00 0.00 C ATOM 261 C LEU A 20 23.231 23.422 24.820 1.00 0.00 C ATOM 262 O LEU A 20 23.754 22.840 25.774 1.00 0.00 O ATOM 263 CB LEU A 20 23.697 25.891 24.992 1.00 0.00 C ATOM 264 CG LEU A 20 23.191 27.344 24.960 1.00 0.00 C ATOM 265 CD1 LEU A 20 24.367 28.302 25.162 1.00 0.00 C ATOM 266 CD2 LEU A 20 22.530 27.683 23.626 1.00 0.00 C ATOM 0 H LEU A 20 22.390 25.075 27.045 1.00 0.00 H new ATOM 0 HA LEU A 20 21.928 24.977 24.151 1.00 0.00 H new ATOM 0 HB2 LEU A 20 24.314 25.759 25.881 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.343 25.731 24.129 1.00 0.00 H new ATOM 0 HG LEU A 20 22.456 27.450 25.758 1.00 0.00 H new ATOM 0 HD11 LEU A 20 24.007 29.330 25.139 1.00 0.00 H new ATOM 0 HD12 LEU A 20 24.837 28.104 26.125 1.00 0.00 H new ATOM 0 HD13 LEU A 20 25.097 28.155 24.366 1.00 0.00 H new ATOM 0 HD21 LEU A 20 22.186 28.717 23.643 1.00 0.00 H new ATOM 0 HD22 LEU A 20 23.251 27.554 22.819 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.680 27.021 23.462 1.00 0.00 H new ATOM 278 N GLY A 21 23.231 22.929 23.583 1.00 0.00 N ATOM 279 CA GLY A 21 23.980 21.750 23.157 1.00 0.00 C ATOM 280 C GLY A 21 25.371 22.123 22.662 1.00 0.00 C ATOM 281 O GLY A 21 25.520 23.047 21.853 1.00 0.00 O ATOM 0 H GLY A 21 22.693 23.352 22.827 1.00 0.00 H new ATOM 0 HA2 GLY A 21 24.064 21.050 23.989 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.435 21.238 22.364 1.00 0.00 H new ATOM 285 N LYS A 22 26.376 21.395 23.154 1.00 0.00 N ATOM 286 CA LYS A 22 27.795 21.515 22.755 1.00 0.00 C ATOM 287 C LYS A 22 28.506 20.157 22.633 1.00 0.00 C ATOM 288 O LYS A 22 28.102 19.156 23.222 1.00 0.00 O ATOM 289 CB LYS A 22 28.548 22.423 23.754 1.00 0.00 C ATOM 290 CG LYS A 22 28.058 23.882 23.830 1.00 0.00 C ATOM 291 CD LYS A 22 28.287 24.673 22.536 1.00 0.00 C ATOM 292 CE LYS A 22 27.539 26.008 22.594 1.00 0.00 C ATOM 293 NZ LYS A 22 27.664 26.730 21.310 1.00 0.00 N ATOM 0 H LYS A 22 26.228 20.679 23.866 1.00 0.00 H new ATOM 0 HA LYS A 22 27.807 21.963 21.761 1.00 0.00 H new ATOM 0 HB2 LYS A 22 28.472 21.981 24.747 1.00 0.00 H new ATOM 0 HB3 LYS A 22 29.605 22.427 23.488 1.00 0.00 H new ATOM 0 HG2 LYS A 22 26.994 23.888 24.066 1.00 0.00 H new ATOM 0 HG3 LYS A 22 28.569 24.386 24.650 1.00 0.00 H new ATOM 0 HD2 LYS A 22 29.353 24.851 22.393 1.00 0.00 H new ATOM 0 HD3 LYS A 22 27.943 24.092 21.680 1.00 0.00 H new ATOM 0 HE2 LYS A 22 26.487 25.832 22.818 1.00 0.00 H new ATOM 0 HE3 LYS A 22 27.939 26.620 23.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 27.151 27.633 21.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 28.668 26.915 21.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 27.261 26.151 20.546 1.00 0.00 H new ATOM 307 N CYS A 23 29.622 20.127 21.908 1.00 0.00 N ATOM 308 CA CYS A 23 30.559 19.006 21.933 1.00 0.00 C ATOM 309 C CYS A 23 31.439 19.084 23.196 1.00 0.00 C ATOM 310 O CYS A 23 32.283 19.982 23.315 1.00 0.00 O ATOM 311 CB CYS A 23 31.384 18.998 20.642 1.00 0.00 C ATOM 312 SG CYS A 23 32.340 17.475 20.446 1.00 0.00 S ATOM 0 H CYS A 23 29.903 20.883 21.284 1.00 0.00 H new ATOM 0 HA CYS A 23 30.015 18.062 21.980 1.00 0.00 H new ATOM 0 HB2 CYS A 23 30.718 19.119 19.787 1.00 0.00 H new ATOM 0 HB3 CYS A 23 32.061 19.852 20.641 1.00 0.00 H new ATOM 317 N ILE A 24 31.234 18.161 24.142 1.00 0.00 N ATOM 318 CA ILE A 24 31.878 18.127 25.469 1.00 0.00 C ATOM 319 C ILE A 24 32.498 16.740 25.678 1.00 0.00 C ATOM 320 O ILE A 24 31.831 15.730 25.454 1.00 0.00 O ATOM 321 CB ILE A 24 30.848 18.463 26.574 1.00 0.00 C ATOM 322 CG1 ILE A 24 30.084 19.795 26.370 1.00 0.00 C ATOM 323 CG2 ILE A 24 31.487 18.442 27.968 1.00 0.00 C ATOM 324 CD1 ILE A 24 30.937 21.068 26.440 1.00 0.00 C ATOM 0 H ILE A 24 30.589 17.383 24.003 1.00 0.00 H new ATOM 0 HA ILE A 24 32.666 18.878 25.524 1.00 0.00 H new ATOM 0 HB ILE A 24 30.105 17.669 26.494 1.00 0.00 H new ATOM 0 HG12 ILE A 24 29.589 19.764 25.399 1.00 0.00 H new ATOM 0 HG13 ILE A 24 29.301 19.863 27.125 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.733 18.683 28.718 1.00 0.00 H new ATOM 0 HG22 ILE A 24 31.893 17.450 28.167 1.00 0.00 H new ATOM 0 HG23 ILE A 24 32.290 19.178 28.011 1.00 0.00 H new ATOM 0 HD11 ILE A 24 30.302 21.940 26.284 1.00 0.00 H new ATOM 0 HD12 ILE A 24 31.411 21.135 27.419 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.704 21.035 25.667 1.00 0.00 H new ATOM 336 N GLY A 25 33.774 16.658 26.059 1.00 0.00 N ATOM 337 CA GLY A 25 34.513 15.387 26.102 1.00 0.00 C ATOM 338 C GLY A 25 34.530 14.645 24.755 1.00 0.00 C ATOM 339 O GLY A 25 34.507 13.411 24.738 1.00 0.00 O ATOM 0 H GLY A 25 34.326 17.466 26.346 1.00 0.00 H new ATOM 0 HA2 GLY A 25 35.539 15.582 26.414 1.00 0.00 H new ATOM 0 HA3 GLY A 25 34.067 14.741 26.859 1.00 0.00 H new ATOM 343 N GLU A 26 34.527 15.387 23.641 1.00 0.00 N ATOM 344 CA GLU A 26 34.367 14.903 22.255 1.00 0.00 C ATOM 345 C GLU A 26 33.042 14.158 21.946 1.00 0.00 C ATOM 346 O GLU A 26 32.955 13.441 20.949 1.00 0.00 O ATOM 347 CB GLU A 26 35.635 14.158 21.787 1.00 0.00 C ATOM 348 CG GLU A 26 36.829 15.100 21.587 1.00 0.00 C ATOM 349 CD GLU A 26 38.119 14.317 21.328 1.00 0.00 C ATOM 350 OE1 GLU A 26 38.136 13.461 20.413 1.00 0.00 O ATOM 351 OE2 GLU A 26 39.118 14.519 22.066 1.00 0.00 O ATOM 0 H GLU A 26 34.642 16.400 23.680 1.00 0.00 H new ATOM 0 HA GLU A 26 34.260 15.797 21.641 1.00 0.00 H new ATOM 0 HB2 GLU A 26 35.897 13.396 22.521 1.00 0.00 H new ATOM 0 HB3 GLU A 26 35.424 13.640 20.851 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.632 15.767 20.748 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.953 15.726 22.470 1.00 0.00 H new ATOM 358 N GLU A 27 31.991 14.359 22.750 1.00 0.00 N ATOM 359 CA GLU A 27 30.658 13.753 22.585 1.00 0.00 C ATOM 360 C GLU A 27 29.553 14.814 22.780 1.00 0.00 C ATOM 361 O GLU A 27 29.606 15.606 23.725 1.00 0.00 O ATOM 362 CB GLU A 27 30.553 12.593 23.592 1.00 0.00 C ATOM 363 CG GLU A 27 29.221 11.834 23.628 1.00 0.00 C ATOM 364 CD GLU A 27 28.928 11.125 22.305 1.00 0.00 C ATOM 365 OE1 GLU A 27 29.566 10.088 21.994 1.00 0.00 O ATOM 366 OE2 GLU A 27 28.054 11.616 21.558 1.00 0.00 O ATOM 0 H GLU A 27 32.044 14.970 23.565 1.00 0.00 H new ATOM 0 HA GLU A 27 30.521 13.363 21.576 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.346 11.879 23.373 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.747 12.989 24.589 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.243 11.101 24.435 1.00 0.00 H new ATOM 0 HG3 GLU A 27 28.413 12.530 23.852 1.00 0.00 H new ATOM 373 N CYS A 28 28.547 14.867 21.900 1.00 0.00 N ATOM 374 CA CYS A 28 27.562 15.948 21.906 1.00 0.00 C ATOM 375 C CYS A 28 26.518 15.769 23.020 1.00 0.00 C ATOM 376 O CYS A 28 25.798 14.766 23.074 1.00 0.00 O ATOM 377 CB CYS A 28 26.950 16.138 20.512 1.00 0.00 C ATOM 378 SG CYS A 28 26.278 17.807 20.276 1.00 0.00 S ATOM 0 H CYS A 28 28.395 14.169 21.172 1.00 0.00 H new ATOM 0 HA CYS A 28 28.077 16.879 22.145 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.710 15.944 19.755 1.00 0.00 H new ATOM 0 HB3 CYS A 28 26.157 15.405 20.363 1.00 0.00 H new ATOM 383 N LYS A 29 26.461 16.749 23.924 1.00 0.00 N ATOM 384 CA LYS A 29 25.616 16.806 25.136 1.00 0.00 C ATOM 385 C LYS A 29 25.338 18.263 25.545 1.00 0.00 C ATOM 386 O LYS A 29 25.803 19.189 24.886 1.00 0.00 O ATOM 387 CB LYS A 29 26.280 15.978 26.256 1.00 0.00 C ATOM 388 CG LYS A 29 27.641 16.525 26.724 1.00 0.00 C ATOM 389 CD LYS A 29 28.216 15.759 27.928 1.00 0.00 C ATOM 390 CE LYS A 29 28.658 14.323 27.608 1.00 0.00 C ATOM 391 NZ LYS A 29 29.989 14.267 26.954 1.00 0.00 N ATOM 0 H LYS A 29 27.040 17.584 23.830 1.00 0.00 H new ATOM 0 HA LYS A 29 24.641 16.364 24.932 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.605 15.936 27.111 1.00 0.00 H new ATOM 0 HB3 LYS A 29 26.414 14.955 25.905 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.350 16.476 25.897 1.00 0.00 H new ATOM 0 HG3 LYS A 29 27.532 17.577 26.988 1.00 0.00 H new ATOM 0 HD2 LYS A 29 29.070 16.311 28.321 1.00 0.00 H new ATOM 0 HD3 LYS A 29 27.465 15.729 28.717 1.00 0.00 H new ATOM 0 HE2 LYS A 29 28.686 13.742 28.530 1.00 0.00 H new ATOM 0 HE3 LYS A 29 27.918 13.856 26.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 30.103 13.350 26.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 30.065 15.034 26.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 30.733 14.378 27.672 1.00 0.00 H new ATOM 405 N CYS A 30 24.571 18.500 26.608 1.00 0.00 N ATOM 406 CA CYS A 30 24.182 19.850 27.007 1.00 0.00 C ATOM 407 C CYS A 30 24.987 20.412 28.193 1.00 0.00 C ATOM 408 O CYS A 30 25.508 19.653 29.016 1.00 0.00 O ATOM 409 CB CYS A 30 22.686 19.889 27.276 1.00 0.00 C ATOM 410 SG CYS A 30 21.581 18.890 26.221 1.00 0.00 S ATOM 0 H CYS A 30 24.204 17.766 27.213 1.00 0.00 H new ATOM 0 HA CYS A 30 24.423 20.510 26.174 1.00 0.00 H new ATOM 0 HB2 CYS A 30 22.527 19.578 28.309 1.00 0.00 H new ATOM 0 HB3 CYS A 30 22.364 20.928 27.203 1.00 0.00 H new ATOM 415 N VAL A 31 25.083 21.745 28.287 1.00 0.00 N ATOM 416 CA VAL A 31 25.978 22.443 29.244 1.00 0.00 C ATOM 417 C VAL A 31 25.330 22.790 30.608 1.00 0.00 C ATOM 418 O VAL A 31 24.099 22.816 30.710 1.00 0.00 O ATOM 419 CB VAL A 31 26.610 23.699 28.608 1.00 0.00 C ATOM 420 CG1 VAL A 31 27.309 23.378 27.283 1.00 0.00 C ATOM 421 CG2 VAL A 31 25.590 24.817 28.389 1.00 0.00 C ATOM 0 H VAL A 31 24.542 22.381 27.701 1.00 0.00 H new ATOM 0 HA VAL A 31 26.760 21.717 29.469 1.00 0.00 H new ATOM 0 HB VAL A 31 27.354 24.050 29.323 1.00 0.00 H new ATOM 0 HG11 VAL A 31 27.740 24.289 26.869 1.00 0.00 H new ATOM 0 HG12 VAL A 31 28.100 22.649 27.456 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.585 22.967 26.580 1.00 0.00 H new ATOM 0 HG21 VAL A 31 26.085 25.678 27.940 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.801 24.465 27.725 1.00 0.00 H new ATOM 0 HG23 VAL A 31 25.156 25.107 29.346 1.00 0.00 H new ATOM 431 N PRO A 32 26.116 23.105 31.663 1.00 0.00 N ATOM 432 CA PRO A 32 25.618 23.539 32.982 1.00 0.00 C ATOM 433 C PRO A 32 25.323 25.053 33.101 1.00 0.00 C ATOM 434 O PRO A 32 24.810 25.506 34.131 1.00 0.00 O ATOM 435 CB PRO A 32 26.704 23.135 33.997 1.00 0.00 C ATOM 436 CG PRO A 32 27.746 22.356 33.195 1.00 0.00 C ATOM 437 CD PRO A 32 27.550 22.877 31.776 1.00 0.00 C ATOM 0 HA PRO A 32 24.655 23.062 33.161 1.00 0.00 H new ATOM 0 HB2 PRO A 32 27.147 24.013 34.467 1.00 0.00 H new ATOM 0 HB3 PRO A 32 26.286 22.522 34.796 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.757 22.544 33.557 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.580 21.280 33.256 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.112 23.796 31.610 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.896 22.154 31.037 1.00 0.00 H new ATOM 445 N TYR A 33 25.679 25.850 32.084 1.00 0.00 N ATOM 446 CA TYR A 33 25.544 27.315 32.064 1.00 0.00 C ATOM 447 C TYR A 33 24.353 27.828 31.245 1.00 0.00 C ATOM 448 O TYR A 33 23.517 27.016 30.785 1.00 0.00 O ATOM 449 CB TYR A 33 26.894 27.944 31.671 1.00 0.00 C ATOM 450 CG TYR A 33 27.443 27.614 30.292 1.00 0.00 C ATOM 451 CD1 TYR A 33 26.954 28.299 29.167 1.00 0.00 C ATOM 452 CD2 TYR A 33 28.511 26.703 30.141 1.00 0.00 C ATOM 453 CE1 TYR A 33 27.540 28.113 27.903 1.00 0.00 C ATOM 454 CE2 TYR A 33 29.097 26.507 28.872 1.00 0.00 C ATOM 455 CZ TYR A 33 28.627 27.229 27.751 1.00 0.00 C ATOM 456 OH TYR A 33 29.233 27.101 26.541 1.00 0.00 O ATOM 457 OXT TYR A 33 24.204 29.062 31.131 1.00 0.00 O ATOM 0 H TYR A 33 26.083 25.481 31.223 1.00 0.00 H new ATOM 0 HA TYR A 33 25.295 27.644 33.073 1.00 0.00 H new ATOM 0 HB2 TYR A 33 26.795 29.027 31.744 1.00 0.00 H new ATOM 0 HB3 TYR A 33 27.635 27.641 32.410 1.00 0.00 H new ATOM 0 HD1 TYR A 33 26.119 28.976 29.275 1.00 0.00 H new ATOM 0 HD2 TYR A 33 28.880 26.156 30.996 1.00 0.00 H new ATOM 0 HE1 TYR A 33 27.157 28.648 27.047 1.00 0.00 H new ATOM 0 HE2 TYR A 33 29.908 25.803 28.757 1.00 0.00 H new ATOM 0 HH TYR A 33 29.965 26.453 26.609 1.00 0.00 H new TER 467 TYR A 33