USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 229 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=0.000794 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc=-0.00206 X(o=-0.0021,f=-0.0021) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 156:sc= 0.234 USER MOD Single : A 19 GLN : amide:sc= 0.0941 K(o=0.094,f=-0.48) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.74 K(o=-0.74,f=-0.12) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.581 22.894 39.995 1.00 0.00 N ATOM 2 CA GLY A 1 18.585 23.158 38.948 1.00 0.00 C ATOM 3 C GLY A 1 18.029 24.101 37.906 1.00 0.00 C ATOM 4 O GLY A 1 16.995 23.804 37.315 1.00 0.00 O ATOM 0 H1 GLY A 1 17.980 22.244 40.703 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.317 23.788 40.456 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.737 22.463 39.566 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.481 23.589 39.395 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.883 22.221 38.477 1.00 0.00 H new ATOM 10 N SER A 2 18.673 25.246 37.675 1.00 0.00 N ATOM 11 CA SER A 2 18.131 26.330 36.835 1.00 0.00 C ATOM 12 C SER A 2 18.075 25.935 35.349 1.00 0.00 C ATOM 13 O SER A 2 19.116 25.803 34.704 1.00 0.00 O ATOM 14 CB SER A 2 18.952 27.616 37.031 1.00 0.00 C ATOM 15 OG SER A 2 19.291 27.768 38.399 1.00 0.00 O ATOM 0 H SER A 2 19.592 25.455 38.065 1.00 0.00 H new ATOM 0 HA SER A 2 17.105 26.515 37.154 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.857 27.576 36.425 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.379 28.479 36.691 1.00 0.00 H new ATOM 0 HG SER A 2 19.815 28.588 38.517 1.00 0.00 H new ATOM 21 N GLY A 3 16.870 25.698 34.810 1.00 0.00 N ATOM 22 CA GLY A 3 16.610 25.189 33.448 1.00 0.00 C ATOM 23 C GLY A 3 17.024 23.727 33.220 1.00 0.00 C ATOM 24 O GLY A 3 16.212 22.865 32.873 1.00 0.00 O ATOM 0 H GLY A 3 16.009 25.862 35.332 1.00 0.00 H new ATOM 0 HA2 GLY A 3 15.546 25.289 33.234 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.139 25.818 32.732 1.00 0.00 H new ATOM 28 N CYS A 4 18.302 23.452 33.463 1.00 0.00 N ATOM 29 CA CYS A 4 18.881 22.130 33.665 1.00 0.00 C ATOM 30 C CYS A 4 19.763 22.211 34.922 1.00 0.00 C ATOM 31 O CYS A 4 19.330 21.815 36.004 1.00 0.00 O ATOM 32 CB CYS A 4 19.601 21.680 32.378 1.00 0.00 C ATOM 33 SG CYS A 4 18.880 20.204 31.619 1.00 0.00 S ATOM 0 H CYS A 4 19.002 24.191 33.528 1.00 0.00 H new ATOM 0 HA CYS A 4 18.135 21.356 33.846 1.00 0.00 H new ATOM 0 HB2 CYS A 4 19.580 22.496 31.656 1.00 0.00 H new ATOM 0 HB3 CYS A 4 20.649 21.485 32.608 1.00 0.00 H new ATOM 38 N MET A 5 20.923 22.870 34.808 1.00 0.00 N ATOM 39 CA MET A 5 21.636 23.518 35.915 1.00 0.00 C ATOM 40 C MET A 5 22.366 24.764 35.393 1.00 0.00 C ATOM 41 O MET A 5 22.969 24.708 34.316 1.00 0.00 O ATOM 42 CB MET A 5 22.659 22.582 36.584 1.00 0.00 C ATOM 43 CG MET A 5 22.020 21.450 37.390 1.00 0.00 C ATOM 44 SD MET A 5 23.205 20.529 38.408 1.00 0.00 S ATOM 45 CE MET A 5 22.079 19.252 39.045 1.00 0.00 C ATOM 0 H MET A 5 21.406 22.970 33.915 1.00 0.00 H new ATOM 0 HA MET A 5 20.893 23.789 36.665 1.00 0.00 H new ATOM 0 HB2 MET A 5 23.301 22.152 35.816 1.00 0.00 H new ATOM 0 HB3 MET A 5 23.299 23.169 37.243 1.00 0.00 H new ATOM 0 HG2 MET A 5 21.245 21.866 38.034 1.00 0.00 H new ATOM 0 HG3 MET A 5 21.528 20.760 36.705 1.00 0.00 H new ATOM 0 HE1 MET A 5 22.628 18.577 39.702 1.00 0.00 H new ATOM 0 HE2 MET A 5 21.272 19.725 39.604 1.00 0.00 H new ATOM 0 HE3 MET A 5 21.661 18.687 38.212 1.00 0.00 H new ATOM 55 N LYS A 6 22.389 25.847 36.179 1.00 0.00 N ATOM 56 CA LYS A 6 23.167 27.073 35.911 1.00 0.00 C ATOM 57 C LYS A 6 24.649 26.757 35.669 1.00 0.00 C ATOM 58 O LYS A 6 25.261 27.288 34.742 1.00 0.00 O ATOM 59 CB LYS A 6 22.981 28.022 37.112 1.00 0.00 C ATOM 60 CG LYS A 6 23.753 29.344 36.980 1.00 0.00 C ATOM 61 CD LYS A 6 23.569 30.224 38.221 1.00 0.00 C ATOM 62 CE LYS A 6 24.418 31.495 38.088 1.00 0.00 C ATOM 63 NZ LYS A 6 24.276 32.376 39.270 1.00 0.00 N ATOM 0 H LYS A 6 21.853 25.901 37.045 1.00 0.00 H new ATOM 0 HA LYS A 6 22.806 27.550 35.000 1.00 0.00 H new ATOM 0 HB2 LYS A 6 21.920 28.241 37.229 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.303 27.512 38.020 1.00 0.00 H new ATOM 0 HG2 LYS A 6 24.813 29.135 36.834 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.409 29.882 36.096 1.00 0.00 H new ATOM 0 HD2 LYS A 6 22.518 30.488 38.338 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.860 29.673 39.115 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.466 31.221 37.962 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.121 32.039 37.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 24.864 33.224 39.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 23.280 32.658 39.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 24.583 31.866 40.122 1.00 0.00 H new ATOM 77 N GLU A 7 25.197 25.850 36.475 1.00 0.00 N ATOM 78 CA GLU A 7 26.591 25.400 36.458 1.00 0.00 C ATOM 79 C GLU A 7 26.952 24.680 35.153 1.00 0.00 C ATOM 80 O GLU A 7 27.909 25.066 34.481 1.00 0.00 O ATOM 81 CB GLU A 7 26.821 24.447 37.642 1.00 0.00 C ATOM 82 CG GLU A 7 26.795 25.147 39.011 1.00 0.00 C ATOM 83 CD GLU A 7 25.436 25.698 39.462 1.00 0.00 C ATOM 84 OE1 GLU A 7 24.365 25.149 39.108 1.00 0.00 O ATOM 85 OE2 GLU A 7 25.434 26.678 40.244 1.00 0.00 O ATOM 0 H GLU A 7 24.651 25.382 37.199 1.00 0.00 H new ATOM 0 HA GLU A 7 27.229 26.281 36.536 1.00 0.00 H new ATOM 0 HB2 GLU A 7 26.056 23.670 37.626 1.00 0.00 H new ATOM 0 HB3 GLU A 7 27.783 23.950 37.516 1.00 0.00 H new ATOM 0 HG2 GLU A 7 27.146 24.441 39.764 1.00 0.00 H new ATOM 0 HG3 GLU A 7 27.509 25.970 38.989 1.00 0.00 H new ATOM 92 N TYR A 8 26.140 23.687 34.767 1.00 0.00 N ATOM 93 CA TYR A 8 26.243 22.953 33.500 1.00 0.00 C ATOM 94 C TYR A 8 26.151 23.910 32.310 1.00 0.00 C ATOM 95 O TYR A 8 27.013 23.909 31.432 1.00 0.00 O ATOM 96 CB TYR A 8 25.113 21.915 33.453 1.00 0.00 C ATOM 97 CG TYR A 8 24.972 21.144 32.153 1.00 0.00 C ATOM 98 CD1 TYR A 8 25.723 19.972 31.941 1.00 0.00 C ATOM 99 CD2 TYR A 8 24.057 21.579 31.172 1.00 0.00 C ATOM 100 CE1 TYR A 8 25.545 19.222 30.759 1.00 0.00 C ATOM 101 CE2 TYR A 8 23.883 20.838 29.986 1.00 0.00 C ATOM 102 CZ TYR A 8 24.621 19.652 29.780 1.00 0.00 C ATOM 103 OH TYR A 8 24.411 18.922 28.652 1.00 0.00 O ATOM 0 H TYR A 8 25.367 23.362 35.348 1.00 0.00 H new ATOM 0 HA TYR A 8 27.209 22.452 33.439 1.00 0.00 H new ATOM 0 HB2 TYR A 8 25.269 21.200 34.261 1.00 0.00 H new ATOM 0 HB3 TYR A 8 24.170 22.424 33.655 1.00 0.00 H new ATOM 0 HD1 TYR A 8 26.436 19.647 32.684 1.00 0.00 H new ATOM 0 HD2 TYR A 8 23.488 22.483 31.330 1.00 0.00 H new ATOM 0 HE1 TYR A 8 26.115 18.318 30.602 1.00 0.00 H new ATOM 0 HE2 TYR A 8 23.185 21.177 29.235 1.00 0.00 H new ATOM 0 HH TYR A 8 23.741 19.369 28.093 1.00 0.00 H new ATOM 113 N CYS A 9 25.154 24.799 32.319 1.00 0.00 N ATOM 114 CA CYS A 9 24.980 25.796 31.270 1.00 0.00 C ATOM 115 C CYS A 9 26.180 26.742 31.133 1.00 0.00 C ATOM 116 O CYS A 9 26.511 27.115 30.011 1.00 0.00 O ATOM 117 CB CYS A 9 23.665 26.544 31.514 1.00 0.00 C ATOM 118 SG CYS A 9 22.194 25.556 31.125 1.00 0.00 S ATOM 0 H CYS A 9 24.448 24.844 33.054 1.00 0.00 H new ATOM 0 HA CYS A 9 24.927 25.284 30.309 1.00 0.00 H new ATOM 0 HB2 CYS A 9 23.620 26.854 32.558 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.654 27.452 30.911 1.00 0.00 H new ATOM 123 N ALA A 10 26.886 27.063 32.223 1.00 0.00 N ATOM 124 CA ALA A 10 28.114 27.864 32.187 1.00 0.00 C ATOM 125 C ALA A 10 29.388 27.071 31.820 1.00 0.00 C ATOM 126 O ALA A 10 30.370 27.663 31.365 1.00 0.00 O ATOM 127 CB ALA A 10 28.243 28.600 33.525 1.00 0.00 C ATOM 0 H ALA A 10 26.618 26.771 33.163 1.00 0.00 H new ATOM 0 HA ALA A 10 28.026 28.581 31.370 1.00 0.00 H new ATOM 0 HB1 ALA A 10 29.151 29.204 33.522 1.00 0.00 H new ATOM 0 HB2 ALA A 10 27.378 29.247 33.669 1.00 0.00 H new ATOM 0 HB3 ALA A 10 28.293 27.874 34.336 1.00 0.00 H new ATOM 133 N GLY A 11 29.385 25.745 31.985 1.00 0.00 N ATOM 134 CA GLY A 11 30.451 24.849 31.514 1.00 0.00 C ATOM 135 C GLY A 11 30.357 24.514 30.019 1.00 0.00 C ATOM 136 O GLY A 11 31.386 24.372 29.355 1.00 0.00 O ATOM 0 H GLY A 11 28.628 25.252 32.459 1.00 0.00 H new ATOM 0 HA2 GLY A 11 31.418 25.312 31.714 1.00 0.00 H new ATOM 0 HA3 GLY A 11 30.416 23.923 32.088 1.00 0.00 H new ATOM 140 N GLN A 12 29.135 24.432 29.480 1.00 0.00 N ATOM 141 CA GLN A 12 28.845 24.018 28.094 1.00 0.00 C ATOM 142 C GLN A 12 28.505 25.184 27.144 1.00 0.00 C ATOM 143 O GLN A 12 28.426 24.976 25.932 1.00 0.00 O ATOM 144 CB GLN A 12 27.698 22.990 28.097 1.00 0.00 C ATOM 145 CG GLN A 12 27.941 21.780 29.010 1.00 0.00 C ATOM 146 CD GLN A 12 29.144 20.935 28.606 1.00 0.00 C ATOM 147 OE1 GLN A 12 30.254 21.101 29.101 1.00 0.00 O ATOM 148 NE2 GLN A 12 28.987 20.005 27.696 1.00 0.00 N ATOM 0 H GLN A 12 28.292 24.658 30.009 1.00 0.00 H new ATOM 0 HA GLN A 12 29.763 23.577 27.705 1.00 0.00 H new ATOM 0 HB2 GLN A 12 26.780 23.488 28.409 1.00 0.00 H new ATOM 0 HB3 GLN A 12 27.539 22.636 27.078 1.00 0.00 H new ATOM 0 HG2 GLN A 12 28.082 22.131 30.032 1.00 0.00 H new ATOM 0 HG3 GLN A 12 27.051 21.151 29.009 1.00 0.00 H new ATOM 0 HE21 GLN A 12 28.071 19.854 27.274 1.00 0.00 H new ATOM 0 HE22 GLN A 12 29.781 19.432 27.410 1.00 0.00 H new ATOM 157 N CYS A 13 28.275 26.388 27.678 1.00 0.00 N ATOM 158 CA CYS A 13 27.941 27.593 26.912 1.00 0.00 C ATOM 159 C CYS A 13 28.471 28.879 27.579 1.00 0.00 C ATOM 160 O CYS A 13 28.589 28.943 28.805 1.00 0.00 O ATOM 161 CB CYS A 13 26.412 27.656 26.764 1.00 0.00 C ATOM 162 SG CYS A 13 25.794 28.504 25.296 1.00 0.00 S ATOM 0 H CYS A 13 28.317 26.556 28.683 1.00 0.00 H new ATOM 0 HA CYS A 13 28.422 27.533 25.936 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.025 26.637 26.761 1.00 0.00 H new ATOM 0 HB3 CYS A 13 26.002 28.150 27.645 1.00 0.00 H new ATOM 167 N ARG A 14 28.765 29.933 26.798 1.00 0.00 N ATOM 168 CA ARG A 14 29.302 31.216 27.305 1.00 0.00 C ATOM 169 C ARG A 14 28.765 32.463 26.603 1.00 0.00 C ATOM 170 O ARG A 14 28.389 32.432 25.428 1.00 0.00 O ATOM 171 CB ARG A 14 30.824 31.231 27.202 1.00 0.00 C ATOM 172 CG ARG A 14 31.532 30.266 28.169 1.00 0.00 C ATOM 173 CD ARG A 14 33.051 30.301 27.972 1.00 0.00 C ATOM 174 NE ARG A 14 33.439 29.697 26.686 1.00 0.00 N ATOM 175 CZ ARG A 14 33.810 28.450 26.473 1.00 0.00 C ATOM 176 NH1 ARG A 14 33.876 27.543 27.399 1.00 0.00 N ATOM 177 NH2 ARG A 14 34.122 28.080 25.271 1.00 0.00 N ATOM 0 H ARG A 14 28.637 29.922 25.786 1.00 0.00 H new ATOM 0 HA ARG A 14 28.964 31.265 28.340 1.00 0.00 H new ATOM 0 HB2 ARG A 14 31.110 30.979 26.181 1.00 0.00 H new ATOM 0 HB3 ARG A 14 31.180 32.244 27.392 1.00 0.00 H new ATOM 0 HG2 ARG A 14 31.290 30.534 29.197 1.00 0.00 H new ATOM 0 HG3 ARG A 14 31.165 29.252 28.009 1.00 0.00 H new ATOM 0 HD2 ARG A 14 33.401 31.332 28.012 1.00 0.00 H new ATOM 0 HD3 ARG A 14 33.538 29.767 28.788 1.00 0.00 H new ATOM 0 HE ARG A 14 33.418 30.310 25.871 1.00 0.00 H new ATOM 0 HH11 ARG A 14 33.632 27.778 28.361 1.00 0.00 H new ATOM 0 HH12 ARG A 14 34.172 26.595 27.165 1.00 0.00 H new ATOM 0 HH21 ARG A 14 34.079 28.751 24.504 1.00 0.00 H new ATOM 0 HH22 ARG A 14 34.411 27.118 25.092 1.00 0.00 H new ATOM 191 N GLY A 15 28.774 33.569 27.342 1.00 0.00 N ATOM 192 CA GLY A 15 27.961 34.755 27.077 1.00 0.00 C ATOM 193 C GLY A 15 26.621 34.650 27.809 1.00 0.00 C ATOM 194 O GLY A 15 26.031 33.568 27.887 1.00 0.00 O ATOM 0 H GLY A 15 29.365 33.669 28.167 1.00 0.00 H new ATOM 0 HA2 GLY A 15 28.492 35.649 27.402 1.00 0.00 H new ATOM 0 HA3 GLY A 15 27.791 34.857 26.005 1.00 0.00 H new ATOM 198 N LYS A 16 26.137 35.761 28.367 1.00 0.00 N ATOM 199 CA LYS A 16 25.000 35.797 29.300 1.00 0.00 C ATOM 200 C LYS A 16 23.689 35.327 28.659 1.00 0.00 C ATOM 201 O LYS A 16 22.926 34.601 29.297 1.00 0.00 O ATOM 202 CB LYS A 16 24.908 37.227 29.862 1.00 0.00 C ATOM 203 CG LYS A 16 24.147 37.314 31.194 1.00 0.00 C ATOM 204 CD LYS A 16 23.980 38.764 31.681 1.00 0.00 C ATOM 205 CE LYS A 16 25.309 39.527 31.791 1.00 0.00 C ATOM 206 NZ LYS A 16 25.112 40.908 32.286 1.00 0.00 N ATOM 0 H LYS A 16 26.531 36.683 28.181 1.00 0.00 H new ATOM 0 HA LYS A 16 25.168 35.090 30.112 1.00 0.00 H new ATOM 0 HB2 LYS A 16 25.915 37.619 30.002 1.00 0.00 H new ATOM 0 HB3 LYS A 16 24.416 37.866 29.129 1.00 0.00 H new ATOM 0 HG2 LYS A 16 23.164 36.857 31.078 1.00 0.00 H new ATOM 0 HG3 LYS A 16 24.679 36.738 31.951 1.00 0.00 H new ATOM 0 HD2 LYS A 16 23.320 39.296 30.996 1.00 0.00 H new ATOM 0 HD3 LYS A 16 23.491 38.758 32.655 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.980 38.992 32.463 1.00 0.00 H new ATOM 0 HE3 LYS A 16 25.793 39.557 30.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 26.032 41.390 32.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 24.492 41.426 31.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 24.674 40.880 33.229 1.00 0.00 H new ATOM 220 N VAL A 17 23.466 35.668 27.385 1.00 0.00 N ATOM 221 CA VAL A 17 22.284 35.279 26.588 1.00 0.00 C ATOM 222 C VAL A 17 22.411 33.854 26.056 1.00 0.00 C ATOM 223 O VAL A 17 21.421 33.131 25.967 1.00 0.00 O ATOM 224 CB VAL A 17 22.071 36.240 25.405 1.00 0.00 C ATOM 225 CG1 VAL A 17 20.803 35.952 24.595 1.00 0.00 C ATOM 226 CG2 VAL A 17 21.982 37.685 25.895 1.00 0.00 C ATOM 0 H VAL A 17 24.123 36.242 26.857 1.00 0.00 H new ATOM 0 HA VAL A 17 21.424 35.332 27.255 1.00 0.00 H new ATOM 0 HB VAL A 17 22.934 36.086 24.758 1.00 0.00 H new ATOM 0 HG11 VAL A 17 20.722 36.670 23.779 1.00 0.00 H new ATOM 0 HG12 VAL A 17 20.854 34.943 24.186 1.00 0.00 H new ATOM 0 HG13 VAL A 17 19.930 36.038 25.242 1.00 0.00 H new ATOM 0 HG21 VAL A 17 21.831 38.349 25.044 1.00 0.00 H new ATOM 0 HG22 VAL A 17 21.144 37.784 26.585 1.00 0.00 H new ATOM 0 HG23 VAL A 17 22.907 37.954 26.406 1.00 0.00 H new ATOM 236 N SER A 18 23.635 33.424 25.748 1.00 0.00 N ATOM 237 CA SER A 18 23.956 32.063 25.351 1.00 0.00 C ATOM 238 C SER A 18 23.669 31.078 26.485 1.00 0.00 C ATOM 239 O SER A 18 22.984 30.075 26.290 1.00 0.00 O ATOM 240 CB SER A 18 25.436 32.014 24.986 1.00 0.00 C ATOM 241 OG SER A 18 25.835 33.095 24.156 1.00 0.00 O ATOM 0 H SER A 18 24.451 34.036 25.770 1.00 0.00 H new ATOM 0 HA SER A 18 23.339 31.777 24.499 1.00 0.00 H new ATOM 0 HB2 SER A 18 26.031 32.024 25.899 1.00 0.00 H new ATOM 0 HB3 SER A 18 25.649 31.074 24.477 1.00 0.00 H new ATOM 0 HG SER A 18 26.796 33.252 24.263 1.00 0.00 H new ATOM 247 N GLN A 19 24.125 31.410 27.698 1.00 0.00 N ATOM 248 CA GLN A 19 23.733 30.703 28.920 1.00 0.00 C ATOM 249 C GLN A 19 22.227 30.812 29.238 1.00 0.00 C ATOM 250 O GLN A 19 21.636 29.826 29.669 1.00 0.00 O ATOM 251 CB GLN A 19 24.601 31.217 30.073 1.00 0.00 C ATOM 252 CG GLN A 19 26.052 30.744 29.884 1.00 0.00 C ATOM 253 CD GLN A 19 27.043 31.365 30.853 1.00 0.00 C ATOM 254 OE1 GLN A 19 26.741 32.208 31.685 1.00 0.00 O ATOM 255 NE2 GLN A 19 28.287 30.975 30.780 1.00 0.00 N ATOM 0 H GLN A 19 24.777 32.178 27.859 1.00 0.00 H new ATOM 0 HA GLN A 19 23.903 29.637 28.770 1.00 0.00 H new ATOM 0 HB2 GLN A 19 24.566 32.306 30.109 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.211 30.853 31.024 1.00 0.00 H new ATOM 0 HG2 GLN A 19 26.086 29.660 29.993 1.00 0.00 H new ATOM 0 HG3 GLN A 19 26.366 30.972 28.865 1.00 0.00 H new ATOM 0 HE21 GLN A 19 28.562 30.273 30.093 1.00 0.00 H new ATOM 0 HE22 GLN A 19 28.984 31.373 31.410 1.00 0.00 H new ATOM 264 N ASP A 20 21.566 31.942 28.947 1.00 0.00 N ATOM 265 CA ASP A 20 20.116 32.091 29.163 1.00 0.00 C ATOM 266 C ASP A 20 19.295 31.208 28.201 1.00 0.00 C ATOM 267 O ASP A 20 18.309 30.610 28.625 1.00 0.00 O ATOM 268 CB ASP A 20 19.721 33.576 29.102 1.00 0.00 C ATOM 269 CG ASP A 20 18.276 33.841 29.541 1.00 0.00 C ATOM 270 OD1 ASP A 20 18.001 33.944 30.765 1.00 0.00 O ATOM 271 OD2 ASP A 20 17.407 34.023 28.661 1.00 0.00 O ATOM 0 H ASP A 20 22.014 32.772 28.559 1.00 0.00 H new ATOM 0 HA ASP A 20 19.875 31.730 30.163 1.00 0.00 H new ATOM 0 HB2 ASP A 20 20.396 34.150 29.736 1.00 0.00 H new ATOM 0 HB3 ASP A 20 19.855 33.938 28.083 1.00 0.00 H new ATOM 276 N TYR A 21 19.735 30.998 26.950 1.00 0.00 N ATOM 277 CA TYR A 21 19.161 29.951 26.081 1.00 0.00 C ATOM 278 C TYR A 21 19.264 28.547 26.702 1.00 0.00 C ATOM 279 O TYR A 21 18.319 27.763 26.630 1.00 0.00 O ATOM 280 CB TYR A 21 19.847 29.938 24.708 1.00 0.00 C ATOM 281 CG TYR A 21 19.256 28.928 23.725 1.00 0.00 C ATOM 282 CD1 TYR A 21 18.167 29.285 22.905 1.00 0.00 C ATOM 283 CD2 TYR A 21 19.789 27.623 23.631 1.00 0.00 C ATOM 284 CE1 TYR A 21 17.616 28.348 22.004 1.00 0.00 C ATOM 285 CE2 TYR A 21 19.255 26.691 22.720 1.00 0.00 C ATOM 286 CZ TYR A 21 18.158 27.047 21.909 1.00 0.00 C ATOM 287 OH TYR A 21 17.645 26.157 21.015 1.00 0.00 O ATOM 0 H TYR A 21 20.485 31.537 26.516 1.00 0.00 H new ATOM 0 HA TYR A 21 18.106 30.199 25.967 1.00 0.00 H new ATOM 0 HB2 TYR A 21 19.782 30.935 24.272 1.00 0.00 H new ATOM 0 HB3 TYR A 21 20.906 29.719 24.845 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.752 30.280 22.966 1.00 0.00 H new ATOM 0 HD2 TYR A 21 20.615 27.337 24.265 1.00 0.00 H new ATOM 0 HE1 TYR A 21 16.776 28.627 21.385 1.00 0.00 H new ATOM 0 HE2 TYR A 21 19.686 25.704 22.643 1.00 0.00 H new ATOM 0 HH TYR A 21 18.134 25.310 21.079 1.00 0.00 H new ATOM 297 N CYS A 22 20.381 28.223 27.358 1.00 0.00 N ATOM 298 CA CYS A 22 20.549 26.921 28.014 1.00 0.00 C ATOM 299 C CYS A 22 19.613 26.752 29.225 1.00 0.00 C ATOM 300 O CYS A 22 19.066 25.672 29.446 1.00 0.00 O ATOM 301 CB CYS A 22 22.029 26.728 28.356 1.00 0.00 C ATOM 302 SG CYS A 22 22.433 25.147 29.143 1.00 0.00 S ATOM 0 H CYS A 22 21.185 28.845 27.450 1.00 0.00 H new ATOM 0 HA CYS A 22 20.251 26.128 27.328 1.00 0.00 H new ATOM 0 HB2 CYS A 22 22.613 26.821 27.440 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.342 27.536 29.017 1.00 0.00 H new ATOM 307 N LEU A 23 19.319 27.840 29.936 1.00 0.00 N ATOM 308 CA LEU A 23 18.274 27.903 30.962 1.00 0.00 C ATOM 309 C LEU A 23 16.844 27.695 30.411 1.00 0.00 C ATOM 310 O LEU A 23 15.936 27.362 31.177 1.00 0.00 O ATOM 311 CB LEU A 23 18.395 29.259 31.674 1.00 0.00 C ATOM 312 CG LEU A 23 19.132 29.215 33.023 1.00 0.00 C ATOM 313 CD1 LEU A 23 20.539 28.619 32.946 1.00 0.00 C ATOM 314 CD2 LEU A 23 19.257 30.647 33.542 1.00 0.00 C ATOM 0 H LEU A 23 19.812 28.725 29.813 1.00 0.00 H new ATOM 0 HA LEU A 23 18.430 27.077 31.656 1.00 0.00 H new ATOM 0 HB2 LEU A 23 18.914 29.955 31.015 1.00 0.00 H new ATOM 0 HB3 LEU A 23 17.394 29.659 31.835 1.00 0.00 H new ATOM 0 HG LEU A 23 18.548 28.571 33.680 1.00 0.00 H new ATOM 0 HD11 LEU A 23 20.991 28.624 33.938 1.00 0.00 H new ATOM 0 HD12 LEU A 23 20.481 27.594 32.579 1.00 0.00 H new ATOM 0 HD13 LEU A 23 21.149 29.214 32.266 1.00 0.00 H new ATOM 0 HD21 LEU A 23 19.777 30.643 34.500 1.00 0.00 H new ATOM 0 HD22 LEU A 23 19.820 31.246 32.826 1.00 0.00 H new ATOM 0 HD23 LEU A 23 18.263 31.075 33.671 1.00 0.00 H new ATOM 326 N LYS A 24 16.627 27.867 29.101 1.00 0.00 N ATOM 327 CA LYS A 24 15.353 27.571 28.417 1.00 0.00 C ATOM 328 C LYS A 24 15.307 26.176 27.785 1.00 0.00 C ATOM 329 O LYS A 24 14.217 25.614 27.674 1.00 0.00 O ATOM 330 CB LYS A 24 15.085 28.631 27.334 1.00 0.00 C ATOM 331 CG LYS A 24 14.999 30.066 27.867 1.00 0.00 C ATOM 332 CD LYS A 24 14.787 31.056 26.718 1.00 0.00 C ATOM 333 CE LYS A 24 15.016 32.495 27.183 1.00 0.00 C ATOM 334 NZ LYS A 24 14.605 33.452 26.130 1.00 0.00 N ATOM 0 H LYS A 24 17.345 28.223 28.470 1.00 0.00 H new ATOM 0 HA LYS A 24 14.579 27.596 29.184 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.877 28.580 26.587 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.152 28.387 26.826 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.178 30.146 28.580 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.914 30.315 28.405 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.469 30.821 25.901 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.775 30.953 26.327 1.00 0.00 H new ATOM 0 HE2 LYS A 24 14.449 32.683 28.095 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.068 32.642 27.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.767 34.424 26.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.164 33.282 25.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.595 33.322 25.918 1.00 0.00 H new ATOM 348 N HIS A 25 16.452 25.635 27.345 1.00 0.00 N ATOM 349 CA HIS A 25 16.523 24.485 26.417 1.00 0.00 C ATOM 350 C HIS A 25 17.630 23.439 26.688 1.00 0.00 C ATOM 351 O HIS A 25 17.831 22.565 25.848 1.00 0.00 O ATOM 352 CB HIS A 25 16.634 25.021 24.974 1.00 0.00 C ATOM 353 CG HIS A 25 15.478 25.880 24.507 1.00 0.00 C ATOM 354 ND1 HIS A 25 14.204 25.419 24.153 1.00 0.00 N ATOM 355 CD2 HIS A 25 15.526 27.230 24.316 1.00 0.00 C ATOM 356 CE1 HIS A 25 13.518 26.512 23.764 1.00 0.00 C ATOM 357 NE2 HIS A 25 14.291 27.607 23.837 1.00 0.00 N ATOM 0 H HIS A 25 17.369 25.984 27.624 1.00 0.00 H new ATOM 0 HA HIS A 25 15.602 23.926 26.582 1.00 0.00 H new ATOM 0 HB2 HIS A 25 17.553 25.602 24.890 1.00 0.00 H new ATOM 0 HB3 HIS A 25 16.731 24.173 24.296 1.00 0.00 H new ATOM 0 HD2 HIS A 25 16.369 27.878 24.504 1.00 0.00 H new ATOM 0 HE1 HIS A 25 12.488 26.507 23.438 1.00 0.00 H new ATOM 0 HE2 HIS A 25 14.012 28.554 23.582 1.00 0.00 H new ATOM 365 N CYS A 26 18.377 23.495 27.798 1.00 0.00 N ATOM 366 CA CYS A 26 19.399 22.498 28.194 1.00 0.00 C ATOM 367 C CYS A 26 20.474 22.168 27.120 1.00 0.00 C ATOM 368 O CYS A 26 21.018 21.060 27.059 1.00 0.00 O ATOM 369 CB CYS A 26 18.698 21.264 28.788 1.00 0.00 C ATOM 370 SG CYS A 26 19.746 20.160 29.781 1.00 0.00 S ATOM 0 H CYS A 26 18.290 24.256 28.471 1.00 0.00 H new ATOM 0 HA CYS A 26 20.013 22.960 28.967 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.870 21.604 29.410 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.266 20.686 27.971 1.00 0.00 H new ATOM 375 N LYS A 27 20.770 23.137 26.247 1.00 0.00 N ATOM 376 CA LYS A 27 21.739 23.103 25.134 1.00 0.00 C ATOM 377 C LYS A 27 22.382 24.484 24.985 1.00 0.00 C ATOM 378 O LYS A 27 21.793 25.466 25.434 1.00 0.00 O ATOM 379 CB LYS A 27 21.013 22.745 23.825 1.00 0.00 C ATOM 380 CG LYS A 27 20.392 21.341 23.825 1.00 0.00 C ATOM 381 CD LYS A 27 19.574 21.124 22.552 1.00 0.00 C ATOM 382 CE LYS A 27 18.952 19.719 22.586 1.00 0.00 C ATOM 383 NZ LYS A 27 18.236 19.392 21.335 1.00 0.00 N ATOM 0 H LYS A 27 20.302 24.042 26.301 1.00 0.00 H new ATOM 0 HA LYS A 27 22.504 22.355 25.343 1.00 0.00 H new ATOM 0 HB2 LYS A 27 20.228 23.479 23.643 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.718 22.820 22.997 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.177 20.588 23.894 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.755 21.218 24.701 1.00 0.00 H new ATOM 0 HD2 LYS A 27 18.792 21.879 22.474 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.210 21.232 21.673 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.736 18.981 22.757 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.261 19.650 23.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 17.834 18.435 21.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.470 20.079 21.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.899 19.431 20.535 1.00 0.00 H new ATOM 397 N CYS A 28 23.534 24.605 24.326 1.00 0.00 N ATOM 398 CA CYS A 28 24.069 25.930 23.996 1.00 0.00 C ATOM 399 C CYS A 28 23.310 26.559 22.815 1.00 0.00 C ATOM 400 O CYS A 28 22.684 25.869 22.009 1.00 0.00 O ATOM 401 CB CYS A 28 25.576 25.855 23.747 1.00 0.00 C ATOM 402 SG CYS A 28 26.505 27.414 23.732 1.00 0.00 S ATOM 0 H CYS A 28 24.107 23.820 24.014 1.00 0.00 H new ATOM 0 HA CYS A 28 23.915 26.589 24.851 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.011 25.212 24.512 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.734 25.361 22.788 1.00 0.00 H new ATOM 407 N ILE A 29 23.365 27.885 22.717 1.00 0.00 N ATOM 408 CA ILE A 29 22.547 28.684 21.791 1.00 0.00 C ATOM 409 C ILE A 29 22.873 28.380 20.313 1.00 0.00 C ATOM 410 O ILE A 29 24.058 28.298 19.969 1.00 0.00 O ATOM 411 CB ILE A 29 22.656 30.181 22.162 1.00 0.00 C ATOM 412 CG1 ILE A 29 21.594 31.039 21.445 1.00 0.00 C ATOM 413 CG2 ILE A 29 24.076 30.729 21.948 1.00 0.00 C ATOM 414 CD1 ILE A 29 21.528 32.488 21.947 1.00 0.00 C ATOM 0 H ILE A 29 23.991 28.452 23.289 1.00 0.00 H new ATOM 0 HA ILE A 29 21.501 28.399 21.901 1.00 0.00 H new ATOM 0 HB ILE A 29 22.448 30.251 23.230 1.00 0.00 H new ATOM 0 HG12 ILE A 29 21.805 31.044 20.376 1.00 0.00 H new ATOM 0 HG13 ILE A 29 20.617 30.574 21.575 1.00 0.00 H new ATOM 0 HG21 ILE A 29 24.104 31.784 22.222 1.00 0.00 H new ATOM 0 HG22 ILE A 29 24.778 30.174 22.570 1.00 0.00 H new ATOM 0 HG23 ILE A 29 24.354 30.619 20.900 1.00 0.00 H new ATOM 0 HD11 ILE A 29 20.759 33.029 21.396 1.00 0.00 H new ATOM 0 HD12 ILE A 29 21.286 32.494 23.010 1.00 0.00 H new ATOM 0 HD13 ILE A 29 22.493 32.971 21.792 1.00 0.00 H new ATOM 426 N PRO A 30 21.871 28.200 19.429 1.00 0.00 N ATOM 427 CA PRO A 30 22.096 27.937 18.010 1.00 0.00 C ATOM 428 C PRO A 30 22.646 29.183 17.308 1.00 0.00 C ATOM 429 O PRO A 30 21.963 30.204 17.185 1.00 0.00 O ATOM 430 CB PRO A 30 20.748 27.473 17.450 1.00 0.00 C ATOM 431 CG PRO A 30 19.731 28.140 18.373 1.00 0.00 C ATOM 432 CD PRO A 30 20.447 28.100 19.719 1.00 0.00 C ATOM 0 HA PRO A 30 22.849 27.167 17.845 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.615 27.785 16.414 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.657 26.387 17.470 1.00 0.00 H new ATOM 0 HG2 PRO A 30 19.505 29.160 18.062 1.00 0.00 H new ATOM 0 HG3 PRO A 30 18.786 27.598 18.398 1.00 0.00 H new ATOM 0 HD2 PRO A 30 20.122 28.922 20.357 1.00 0.00 H new ATOM 0 HD3 PRO A 30 20.223 27.176 20.251 1.00 0.00 H new ATOM 440 N ARG A 31 23.914 29.097 16.900 1.00 0.00 N ATOM 441 CA ARG A 31 24.731 30.152 16.327 1.00 0.00 C ATOM 442 C ARG A 31 25.769 29.543 15.390 1.00 0.00 C ATOM 443 O ARG A 31 26.047 30.150 14.337 1.00 0.00 O ATOM 444 CB ARG A 31 25.353 30.907 17.511 1.00 0.00 C ATOM 445 CG ARG A 31 26.273 32.020 17.019 1.00 0.00 C ATOM 446 CD ARG A 31 26.701 32.976 18.145 1.00 0.00 C ATOM 447 NE ARG A 31 25.546 33.670 18.747 1.00 0.00 N ATOM 448 CZ ARG A 31 25.562 34.473 19.790 1.00 0.00 C ATOM 449 NH1 ARG A 31 26.642 34.800 20.430 1.00 0.00 N ATOM 450 NH2 ARG A 31 24.449 34.967 20.231 1.00 0.00 N ATOM 451 OXT ARG A 31 26.281 28.437 15.674 1.00 0.00 O ATOM 0 H ARG A 31 24.429 28.219 16.970 1.00 0.00 H new ATOM 0 HA ARG A 31 24.155 30.850 15.720 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.564 31.329 18.134 1.00 0.00 H new ATOM 0 HB3 ARG A 31 25.916 30.213 18.136 1.00 0.00 H new ATOM 0 HG2 ARG A 31 27.160 31.579 16.566 1.00 0.00 H new ATOM 0 HG3 ARG A 31 25.765 32.588 16.239 1.00 0.00 H new ATOM 0 HD2 ARG A 31 27.230 32.415 18.916 1.00 0.00 H new ATOM 0 HD3 ARG A 31 27.401 33.712 17.750 1.00 0.00 H new ATOM 0 HE ARG A 31 24.639 33.511 18.308 1.00 0.00 H new ATOM 0 HH11 ARG A 31 27.544 34.429 20.131 1.00 0.00 H new ATOM 0 HH12 ARG A 31 26.589 35.428 21.232 1.00 0.00 H new ATOM 0 HH21 ARG A 31 23.569 34.733 19.771 1.00 0.00 H new ATOM 0 HH22 ARG A 31 24.452 35.590 21.039 1.00 0.00 H new TER 465 ARG A 31