USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 215 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+ -179:sc= 1.08 (180deg=1.08) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00461 USER MOD Single : A 5 MET CE :methyl 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 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -155:sc= 1.18 USER MOD Single : A 19 GLN : amide:sc= 0.825 K(o=0.83,f=-0.54) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 154:sc= -1.19 (180deg=-2.04!) USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.862 26.637 32.416 1.00 0.00 N ATOM 2 CA GLY A 1 26.026 26.709 33.629 1.00 0.00 C ATOM 3 C GLY A 1 26.650 25.925 34.765 1.00 0.00 C ATOM 4 O GLY A 1 27.469 25.035 34.528 1.00 0.00 O ATOM 0 H1 GLY A 1 26.422 27.196 31.657 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.807 27.018 32.623 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.947 25.646 32.111 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.900 27.750 33.927 1.00 0.00 H new ATOM 0 HA3 GLY A 1 25.032 26.316 33.414 1.00 0.00 H new ATOM 10 N SER A 2 26.263 26.212 36.007 1.00 0.00 N ATOM 11 CA SER A 2 26.644 25.397 37.170 1.00 0.00 C ATOM 12 C SER A 2 25.949 24.029 37.110 1.00 0.00 C ATOM 13 O SER A 2 24.734 23.907 37.267 1.00 0.00 O ATOM 14 CB SER A 2 26.372 26.149 38.483 1.00 0.00 C ATOM 15 OG SER A 2 25.095 26.762 38.512 1.00 0.00 O ATOM 0 H SER A 2 25.677 27.014 36.240 1.00 0.00 H new ATOM 0 HA SER A 2 27.718 25.213 37.141 1.00 0.00 H new ATOM 0 HB2 SER A 2 26.455 25.454 39.318 1.00 0.00 H new ATOM 0 HB3 SER A 2 27.139 26.911 38.625 1.00 0.00 H new ATOM 0 HG SER A 2 24.973 27.224 39.368 1.00 0.00 H new ATOM 21 N GLY A 3 26.728 22.985 36.826 1.00 0.00 N ATOM 22 CA GLY A 3 26.242 21.615 36.627 1.00 0.00 C ATOM 23 C GLY A 3 25.921 21.212 35.182 1.00 0.00 C ATOM 24 O GLY A 3 25.365 20.134 34.972 1.00 0.00 O ATOM 0 H GLY A 3 27.740 23.068 36.725 1.00 0.00 H new ATOM 0 HA2 GLY A 3 26.992 20.926 37.016 1.00 0.00 H new ATOM 0 HA3 GLY A 3 25.343 21.480 37.228 1.00 0.00 H new ATOM 28 N CYS A 4 26.256 22.050 34.197 1.00 0.00 N ATOM 29 CA CYS A 4 26.089 21.777 32.767 1.00 0.00 C ATOM 30 C CYS A 4 27.122 22.535 31.902 1.00 0.00 C ATOM 31 O CYS A 4 27.151 23.770 31.857 1.00 0.00 O ATOM 32 CB CYS A 4 24.647 22.103 32.336 1.00 0.00 C ATOM 33 SG CYS A 4 24.109 23.819 32.572 1.00 0.00 S ATOM 0 H CYS A 4 26.664 22.967 34.379 1.00 0.00 H new ATOM 0 HA CYS A 4 26.273 20.715 32.604 1.00 0.00 H new ATOM 0 HB2 CYS A 4 24.540 21.853 31.281 1.00 0.00 H new ATOM 0 HB3 CYS A 4 23.969 21.452 32.888 1.00 0.00 H new ATOM 38 N MET A 5 27.972 21.783 31.200 1.00 0.00 N ATOM 39 CA MET A 5 28.961 22.306 30.242 1.00 0.00 C ATOM 40 C MET A 5 28.364 22.545 28.832 1.00 0.00 C ATOM 41 O MET A 5 27.389 21.885 28.464 1.00 0.00 O ATOM 42 CB MET A 5 30.152 21.339 30.165 1.00 0.00 C ATOM 43 CG MET A 5 30.906 21.223 31.495 1.00 0.00 C ATOM 44 SD MET A 5 32.484 20.331 31.396 1.00 0.00 S ATOM 45 CE MET A 5 31.903 18.641 31.096 1.00 0.00 C ATOM 0 H MET A 5 27.996 20.766 31.281 1.00 0.00 H new ATOM 0 HA MET A 5 29.291 23.279 30.605 1.00 0.00 H new ATOM 0 HB2 MET A 5 29.796 20.353 29.867 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.840 21.677 29.390 1.00 0.00 H new ATOM 0 HG2 MET A 5 31.094 22.226 31.879 1.00 0.00 H new ATOM 0 HG3 MET A 5 30.264 20.720 32.218 1.00 0.00 H new ATOM 0 HE1 MET A 5 32.759 17.972 31.011 1.00 0.00 H new ATOM 0 HE2 MET A 5 31.272 18.320 31.925 1.00 0.00 H new ATOM 0 HE3 MET A 5 31.328 18.613 30.171 1.00 0.00 H new ATOM 55 N PRO A 6 28.959 23.419 27.986 1.00 0.00 N ATOM 56 CA PRO A 6 28.469 23.676 26.625 1.00 0.00 C ATOM 57 C PRO A 6 28.404 22.418 25.747 1.00 0.00 C ATOM 58 O PRO A 6 27.454 22.242 24.987 1.00 0.00 O ATOM 59 CB PRO A 6 29.421 24.718 26.019 1.00 0.00 C ATOM 60 CG PRO A 6 30.077 25.388 27.224 1.00 0.00 C ATOM 61 CD PRO A 6 30.098 24.280 28.273 1.00 0.00 C ATOM 0 HA PRO A 6 27.440 24.033 26.670 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.163 24.249 25.374 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.880 25.442 25.409 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.082 25.740 26.991 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.507 26.253 27.563 1.00 0.00 H new ATOM 0 HD2 PRO A 6 31.031 23.718 28.226 1.00 0.00 H new ATOM 0 HD3 PRO A 6 30.027 24.696 29.278 1.00 0.00 H new ATOM 69 N GLU A 7 29.366 21.500 25.897 1.00 0.00 N ATOM 70 CA GLU A 7 29.431 20.239 25.179 1.00 0.00 C ATOM 71 C GLU A 7 28.281 19.268 25.507 1.00 0.00 C ATOM 72 O GLU A 7 27.867 18.496 24.638 1.00 0.00 O ATOM 73 CB GLU A 7 30.819 19.641 25.449 1.00 0.00 C ATOM 74 CG GLU A 7 31.174 19.347 26.917 1.00 0.00 C ATOM 75 CD GLU A 7 32.627 18.861 27.024 1.00 0.00 C ATOM 76 OE1 GLU A 7 33.554 19.655 26.714 1.00 0.00 O ATOM 77 OE2 GLU A 7 32.860 17.681 27.376 1.00 0.00 O ATOM 0 H GLU A 7 30.143 21.627 26.546 1.00 0.00 H new ATOM 0 HA GLU A 7 29.295 20.422 24.113 1.00 0.00 H new ATOM 0 HB2 GLU A 7 30.904 18.711 24.886 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.567 20.325 25.049 1.00 0.00 H new ATOM 0 HG2 GLU A 7 31.038 20.246 27.519 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.499 18.590 27.317 1.00 0.00 H new ATOM 84 N TYR A 8 27.711 19.356 26.715 1.00 0.00 N ATOM 85 CA TYR A 8 26.449 18.711 27.077 1.00 0.00 C ATOM 86 C TYR A 8 25.260 19.460 26.452 1.00 0.00 C ATOM 87 O TYR A 8 24.428 18.849 25.780 1.00 0.00 O ATOM 88 CB TYR A 8 26.349 18.624 28.611 1.00 0.00 C ATOM 89 CG TYR A 8 24.962 18.322 29.150 1.00 0.00 C ATOM 90 CD1 TYR A 8 24.542 16.989 29.319 1.00 0.00 C ATOM 91 CD2 TYR A 8 24.091 19.383 29.473 1.00 0.00 C ATOM 92 CE1 TYR A 8 23.253 16.716 29.816 1.00 0.00 C ATOM 93 CE2 TYR A 8 22.797 19.115 29.953 1.00 0.00 C ATOM 94 CZ TYR A 8 22.378 17.780 30.129 1.00 0.00 C ATOM 95 OH TYR A 8 21.114 17.512 30.552 1.00 0.00 O ATOM 0 H TYR A 8 28.124 19.888 27.481 1.00 0.00 H new ATOM 0 HA TYR A 8 26.420 17.697 26.678 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.034 17.852 28.961 1.00 0.00 H new ATOM 0 HB3 TYR A 8 26.689 19.568 29.036 1.00 0.00 H new ATOM 0 HD1 TYR A 8 25.208 16.177 29.068 1.00 0.00 H new ATOM 0 HD2 TYR A 8 24.419 20.405 29.351 1.00 0.00 H new ATOM 0 HE1 TYR A 8 22.934 15.694 29.958 1.00 0.00 H new ATOM 0 HE2 TYR A 8 22.126 19.929 30.186 1.00 0.00 H new ATOM 0 HH TYR A 8 20.642 18.353 30.726 1.00 0.00 H new ATOM 105 N CYS A 9 25.204 20.791 26.590 1.00 0.00 N ATOM 106 CA CYS A 9 24.093 21.603 26.084 1.00 0.00 C ATOM 107 C CYS A 9 23.868 21.447 24.568 1.00 0.00 C ATOM 108 O CYS A 9 22.730 21.276 24.128 1.00 0.00 O ATOM 109 CB CYS A 9 24.336 23.073 26.443 1.00 0.00 C ATOM 110 SG CYS A 9 24.390 23.456 28.212 1.00 0.00 S ATOM 0 H CYS A 9 25.930 21.335 27.057 1.00 0.00 H new ATOM 0 HA CYS A 9 23.182 21.243 26.563 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.279 23.386 25.994 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.550 23.674 25.985 1.00 0.00 H new ATOM 115 N ALA A 10 24.935 21.435 23.764 1.00 0.00 N ATOM 116 CA ALA A 10 24.851 21.220 22.317 1.00 0.00 C ATOM 117 C ALA A 10 24.664 19.739 21.904 1.00 0.00 C ATOM 118 O ALA A 10 24.303 19.452 20.758 1.00 0.00 O ATOM 119 CB ALA A 10 26.067 21.890 21.670 1.00 0.00 C ATOM 0 H ALA A 10 25.887 21.575 24.101 1.00 0.00 H new ATOM 0 HA ALA A 10 23.938 21.685 21.944 1.00 0.00 H new ATOM 0 HB1 ALA A 10 26.030 21.745 20.590 1.00 0.00 H new ATOM 0 HB2 ALA A 10 26.057 22.957 21.894 1.00 0.00 H new ATOM 0 HB3 ALA A 10 26.980 21.445 22.065 1.00 0.00 H new ATOM 125 N GLY A 11 24.829 18.800 22.843 1.00 0.00 N ATOM 126 CA GLY A 11 24.424 17.397 22.698 1.00 0.00 C ATOM 127 C GLY A 11 22.927 17.185 22.954 1.00 0.00 C ATOM 128 O GLY A 11 22.261 16.491 22.183 1.00 0.00 O ATOM 0 H GLY A 11 25.258 19.000 23.747 1.00 0.00 H new ATOM 0 HA2 GLY A 11 24.669 17.054 21.693 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.998 16.784 23.393 1.00 0.00 H new ATOM 132 N GLN A 12 22.354 17.834 23.974 1.00 0.00 N ATOM 133 CA GLN A 12 20.914 17.762 24.266 1.00 0.00 C ATOM 134 C GLN A 12 20.052 18.623 23.313 1.00 0.00 C ATOM 135 O GLN A 12 18.867 18.327 23.136 1.00 0.00 O ATOM 136 CB GLN A 12 20.642 18.181 25.725 1.00 0.00 C ATOM 137 CG GLN A 12 21.367 17.381 26.823 1.00 0.00 C ATOM 138 CD GLN A 12 21.011 15.896 26.884 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.011 15.479 27.460 1.00 0.00 O ATOM 140 NE2 GLN A 12 21.831 15.026 26.339 1.00 0.00 N ATOM 0 H GLN A 12 22.874 18.425 24.622 1.00 0.00 H new ATOM 0 HA GLN A 12 20.624 16.723 24.110 1.00 0.00 H new ATOM 0 HB2 GLN A 12 20.914 19.231 25.833 1.00 0.00 H new ATOM 0 HB3 GLN A 12 19.569 18.110 25.905 1.00 0.00 H new ATOM 0 HG2 GLN A 12 22.442 17.475 26.670 1.00 0.00 H new ATOM 0 HG3 GLN A 12 21.142 17.833 27.789 1.00 0.00 H new ATOM 0 HE21 GLN A 12 22.669 15.349 25.855 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.630 14.028 26.400 1.00 0.00 H new ATOM 149 N CYS A 13 20.605 19.702 22.738 1.00 0.00 N ATOM 150 CA CYS A 13 19.830 20.756 22.066 1.00 0.00 C ATOM 151 C CYS A 13 20.502 21.321 20.797 1.00 0.00 C ATOM 152 O CYS A 13 21.726 21.465 20.726 1.00 0.00 O ATOM 153 CB CYS A 13 19.556 21.868 23.090 1.00 0.00 C ATOM 154 SG CYS A 13 18.661 21.284 24.555 1.00 0.00 S ATOM 0 H CYS A 13 21.611 19.869 22.726 1.00 0.00 H new ATOM 0 HA CYS A 13 18.900 20.313 21.709 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.503 22.307 23.402 1.00 0.00 H new ATOM 0 HB3 CYS A 13 18.980 22.660 22.612 1.00 0.00 H new ATOM 159 N ARG A 14 19.683 21.692 19.802 1.00 0.00 N ATOM 160 CA ARG A 14 20.083 22.100 18.440 1.00 0.00 C ATOM 161 C ARG A 14 19.671 23.538 18.117 1.00 0.00 C ATOM 162 O ARG A 14 18.652 24.031 18.611 1.00 0.00 O ATOM 163 CB ARG A 14 19.491 21.114 17.416 1.00 0.00 C ATOM 164 CG ARG A 14 20.171 19.741 17.494 1.00 0.00 C ATOM 165 CD ARG A 14 19.630 18.783 16.429 1.00 0.00 C ATOM 166 NE ARG A 14 20.415 17.538 16.424 1.00 0.00 N ATOM 167 CZ ARG A 14 20.059 16.339 16.011 1.00 0.00 C ATOM 168 NH1 ARG A 14 18.931 16.094 15.413 1.00 0.00 N ATOM 169 NH2 ARG A 14 20.863 15.340 16.202 1.00 0.00 N ATOM 0 H ARG A 14 18.671 21.718 19.928 1.00 0.00 H new ATOM 0 HA ARG A 14 21.171 22.073 18.386 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.422 21.002 17.595 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.605 21.520 16.411 1.00 0.00 H new ATOM 0 HG2 ARG A 14 21.247 19.859 17.365 1.00 0.00 H new ATOM 0 HG3 ARG A 14 20.014 19.312 18.484 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.582 18.560 16.628 1.00 0.00 H new ATOM 0 HD3 ARG A 14 19.675 19.255 15.447 1.00 0.00 H new ATOM 0 HE ARG A 14 21.364 17.614 16.790 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.269 16.851 15.242 1.00 0.00 H new ATOM 0 HH12 ARG A 14 18.708 15.145 15.114 1.00 0.00 H new ATOM 0 HH21 ARG A 14 21.759 15.488 16.667 1.00 0.00 H new ATOM 0 HH22 ARG A 14 20.600 14.406 15.887 1.00 0.00 H new ATOM 183 N GLY A 15 20.463 24.211 17.282 1.00 0.00 N ATOM 184 CA GLY A 15 20.359 25.653 17.010 1.00 0.00 C ATOM 185 C GLY A 15 21.414 26.469 17.765 1.00 0.00 C ATOM 186 O GLY A 15 22.573 26.055 17.853 1.00 0.00 O ATOM 0 H GLY A 15 21.215 23.761 16.761 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.468 25.826 15.939 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.365 26.002 17.290 1.00 0.00 H new ATOM 190 N LYS A 16 21.012 27.623 18.314 1.00 0.00 N ATOM 191 CA LYS A 16 21.844 28.562 19.090 1.00 0.00 C ATOM 192 C LYS A 16 21.180 29.006 20.392 1.00 0.00 C ATOM 193 O LYS A 16 21.790 28.902 21.451 1.00 0.00 O ATOM 194 CB LYS A 16 22.185 29.753 18.175 1.00 0.00 C ATOM 195 CG LYS A 16 23.102 30.824 18.801 1.00 0.00 C ATOM 196 CD LYS A 16 22.331 31.958 19.499 1.00 0.00 C ATOM 197 CE LYS A 16 23.262 33.085 19.961 1.00 0.00 C ATOM 198 NZ LYS A 16 22.477 34.232 20.480 1.00 0.00 N ATOM 0 H LYS A 16 20.049 27.947 18.226 1.00 0.00 H new ATOM 0 HA LYS A 16 22.758 28.059 19.405 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.663 29.372 17.273 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.255 30.230 17.866 1.00 0.00 H new ATOM 0 HG2 LYS A 16 23.764 30.347 19.523 1.00 0.00 H new ATOM 0 HG3 LYS A 16 23.734 31.250 18.022 1.00 0.00 H new ATOM 0 HD2 LYS A 16 21.583 32.362 18.816 1.00 0.00 H new ATOM 0 HD3 LYS A 16 21.794 31.556 20.358 1.00 0.00 H new ATOM 0 HE2 LYS A 16 23.932 32.715 20.737 1.00 0.00 H new ATOM 0 HE3 LYS A 16 23.887 33.412 19.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 23.125 34.985 20.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 21.856 34.595 19.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 21.900 33.921 21.287 1.00 0.00 H new ATOM 212 N VAL A 17 19.935 29.484 20.344 1.00 0.00 N ATOM 213 CA VAL A 17 19.239 30.068 21.507 1.00 0.00 C ATOM 214 C VAL A 17 18.877 28.990 22.537 1.00 0.00 C ATOM 215 O VAL A 17 18.931 29.244 23.740 1.00 0.00 O ATOM 216 CB VAL A 17 18.000 30.873 21.061 1.00 0.00 C ATOM 217 CG1 VAL A 17 17.346 31.590 22.249 1.00 0.00 C ATOM 218 CG2 VAL A 17 18.380 31.946 20.027 1.00 0.00 C ATOM 0 H VAL A 17 19.372 29.480 19.494 1.00 0.00 H new ATOM 0 HA VAL A 17 19.922 30.763 21.996 1.00 0.00 H new ATOM 0 HB VAL A 17 17.305 30.156 20.625 1.00 0.00 H new ATOM 0 HG11 VAL A 17 16.476 32.148 21.903 1.00 0.00 H new ATOM 0 HG12 VAL A 17 17.034 30.855 22.991 1.00 0.00 H new ATOM 0 HG13 VAL A 17 18.063 32.277 22.699 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.488 32.498 19.731 1.00 0.00 H new ATOM 0 HG22 VAL A 17 19.103 32.634 20.465 1.00 0.00 H new ATOM 0 HG23 VAL A 17 18.819 31.468 19.151 1.00 0.00 H new ATOM 228 N SER A 18 18.600 27.767 22.076 1.00 0.00 N ATOM 229 CA SER A 18 18.430 26.565 22.901 1.00 0.00 C ATOM 230 C SER A 18 19.696 26.240 23.706 1.00 0.00 C ATOM 231 O SER A 18 19.638 26.146 24.933 1.00 0.00 O ATOM 232 CB SER A 18 18.038 25.396 21.985 1.00 0.00 C ATOM 233 OG SER A 18 19.039 25.206 20.995 1.00 0.00 O ATOM 0 H SER A 18 18.483 27.579 21.080 1.00 0.00 H new ATOM 0 HA SER A 18 17.641 26.742 23.631 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.917 24.486 22.573 1.00 0.00 H new ATOM 0 HB3 SER A 18 17.078 25.599 21.511 1.00 0.00 H new ATOM 0 HG SER A 18 18.645 24.768 20.212 1.00 0.00 H new ATOM 239 N GLN A 19 20.846 26.139 23.031 1.00 0.00 N ATOM 240 CA GLN A 19 22.161 25.920 23.629 1.00 0.00 C ATOM 241 C GLN A 19 22.519 27.033 24.637 1.00 0.00 C ATOM 242 O GLN A 19 22.864 26.749 25.783 1.00 0.00 O ATOM 243 CB GLN A 19 23.198 25.822 22.510 1.00 0.00 C ATOM 244 CG GLN A 19 22.860 24.636 21.593 1.00 0.00 C ATOM 245 CD GLN A 19 23.885 24.414 20.513 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.802 25.192 20.283 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.753 23.327 19.807 1.00 0.00 N ATOM 0 H GLN A 19 20.884 26.211 22.014 1.00 0.00 H new ATOM 0 HA GLN A 19 22.149 24.988 24.193 1.00 0.00 H new ATOM 0 HB2 GLN A 19 23.214 26.747 21.934 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.194 25.694 22.934 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.774 23.732 22.195 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.887 24.806 21.133 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.987 22.682 20.002 1.00 0.00 H new ATOM 0 HE22 GLN A 19 24.415 23.121 19.059 1.00 0.00 H new ATOM 256 N ASP A 20 22.336 28.298 24.242 1.00 0.00 N ATOM 257 CA ASP A 20 22.575 29.505 25.054 1.00 0.00 C ATOM 258 C ASP A 20 21.683 29.593 26.311 1.00 0.00 C ATOM 259 O ASP A 20 22.094 30.149 27.331 1.00 0.00 O ATOM 260 CB ASP A 20 22.354 30.709 24.125 1.00 0.00 C ATOM 261 CG ASP A 20 22.585 32.074 24.775 1.00 0.00 C ATOM 262 OD1 ASP A 20 23.760 32.473 24.952 1.00 0.00 O ATOM 263 OD2 ASP A 20 21.582 32.798 24.989 1.00 0.00 O ATOM 0 H ASP A 20 22.002 28.523 23.305 1.00 0.00 H new ATOM 0 HA ASP A 20 23.592 29.480 25.446 1.00 0.00 H new ATOM 0 HB2 ASP A 20 23.019 30.614 23.267 1.00 0.00 H new ATOM 0 HB3 ASP A 20 21.334 30.672 23.743 1.00 0.00 H new ATOM 268 N TYR A 21 20.481 29.004 26.281 1.00 0.00 N ATOM 269 CA TYR A 21 19.608 28.885 27.458 1.00 0.00 C ATOM 270 C TYR A 21 20.189 27.868 28.453 1.00 0.00 C ATOM 271 O TYR A 21 20.225 28.124 29.657 1.00 0.00 O ATOM 272 CB TYR A 21 18.178 28.535 27.008 1.00 0.00 C ATOM 273 CG TYR A 21 17.066 28.795 28.017 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.908 27.974 29.150 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.158 29.853 27.801 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.830 28.180 30.037 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.073 30.051 28.677 1.00 0.00 C ATOM 278 CZ TYR A 21 14.896 29.202 29.791 1.00 0.00 C ATOM 279 OH TYR A 21 13.824 29.359 30.616 1.00 0.00 O ATOM 0 H TYR A 21 20.084 28.594 25.436 1.00 0.00 H new ATOM 0 HA TYR A 21 19.557 29.839 27.984 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.957 29.101 26.103 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.154 27.479 26.738 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.616 27.182 29.341 1.00 0.00 H new ATOM 0 HD2 TYR A 21 16.296 30.515 26.959 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.722 27.550 30.908 1.00 0.00 H new ATOM 0 HE2 TYR A 21 14.374 30.855 28.496 1.00 0.00 H new ATOM 0 HH TYR A 21 13.279 30.111 30.304 1.00 0.00 H new ATOM 289 N CYS A 22 20.756 26.763 27.960 1.00 0.00 N ATOM 290 CA CYS A 22 21.400 25.765 28.807 1.00 0.00 C ATOM 291 C CYS A 22 22.675 26.314 29.468 1.00 0.00 C ATOM 292 O CYS A 22 22.914 26.038 30.643 1.00 0.00 O ATOM 293 CB CYS A 22 21.606 24.501 27.971 1.00 0.00 C ATOM 294 SG CYS A 22 22.469 23.126 28.770 1.00 0.00 S ATOM 0 H CYS A 22 20.780 26.539 26.965 1.00 0.00 H new ATOM 0 HA CYS A 22 20.765 25.504 29.654 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.628 24.145 27.646 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.160 24.774 27.073 1.00 0.00 H new ATOM 299 N LEU A 23 23.419 27.208 28.805 1.00 0.00 N ATOM 300 CA LEU A 23 24.580 27.859 29.433 1.00 0.00 C ATOM 301 C LEU A 23 24.213 28.690 30.677 1.00 0.00 C ATOM 302 O LEU A 23 25.047 28.814 31.578 1.00 0.00 O ATOM 303 CB LEU A 23 25.336 28.743 28.428 1.00 0.00 C ATOM 304 CG LEU A 23 25.846 28.021 27.174 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.742 28.967 26.385 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.642 26.752 27.481 1.00 0.00 C ATOM 0 H LEU A 23 23.242 27.496 27.843 1.00 0.00 H new ATOM 0 HA LEU A 23 25.227 27.046 29.763 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.679 29.555 28.118 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.186 29.197 28.937 1.00 0.00 H new ATOM 0 HG LEU A 23 24.964 27.724 26.606 1.00 0.00 H new ATOM 0 HD11 LEU A 23 27.109 28.461 25.492 1.00 0.00 H new ATOM 0 HD12 LEU A 23 26.172 29.850 26.094 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.587 29.268 27.004 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.971 26.294 26.548 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.512 27.006 28.087 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.012 26.050 28.027 1.00 0.00 H new ATOM 318 N LYS A 24 22.990 29.233 30.746 1.00 0.00 N ATOM 319 CA LYS A 24 22.520 30.099 31.849 1.00 0.00 C ATOM 320 C LYS A 24 21.580 29.411 32.851 1.00 0.00 C ATOM 321 O LYS A 24 21.427 29.912 33.970 1.00 0.00 O ATOM 322 CB LYS A 24 21.854 31.339 31.237 1.00 0.00 C ATOM 323 CG LYS A 24 22.815 32.142 30.336 1.00 0.00 C ATOM 324 CD LYS A 24 22.193 33.381 29.676 1.00 0.00 C ATOM 325 CE LYS A 24 21.334 33.076 28.441 1.00 0.00 C ATOM 326 NZ LYS A 24 20.065 32.395 28.776 1.00 0.00 N ATOM 0 H LYS A 24 22.283 29.083 30.026 1.00 0.00 H new ATOM 0 HA LYS A 24 23.395 30.370 32.441 1.00 0.00 H new ATOM 0 HB2 LYS A 24 20.986 31.031 30.653 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.488 31.983 32.037 1.00 0.00 H new ATOM 0 HG2 LYS A 24 23.672 32.456 30.932 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.194 31.483 29.555 1.00 0.00 H new ATOM 0 HD2 LYS A 24 21.579 33.900 30.412 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.992 34.064 29.388 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.114 34.007 27.919 1.00 0.00 H new ATOM 0 HE3 LYS A 24 21.905 32.452 27.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.358 32.598 28.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.225 31.369 28.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.719 32.739 29.694 1.00 0.00 H new ATOM 340 N ASN A 25 20.945 28.297 32.469 1.00 0.00 N ATOM 341 CA ASN A 25 19.879 27.668 33.260 1.00 0.00 C ATOM 342 C ASN A 25 19.795 26.120 33.145 1.00 0.00 C ATOM 343 O ASN A 25 18.886 25.513 33.702 1.00 0.00 O ATOM 344 CB ASN A 25 18.560 28.364 32.857 1.00 0.00 C ATOM 345 CG ASN A 25 17.443 28.252 33.882 1.00 0.00 C ATOM 346 OD1 ASN A 25 17.588 27.710 34.966 1.00 0.00 O ATOM 347 ND2 ASN A 25 16.287 28.791 33.581 1.00 0.00 N ATOM 0 H ASN A 25 21.156 27.805 31.601 1.00 0.00 H new ATOM 0 HA ASN A 25 20.100 27.810 34.318 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.763 29.419 32.675 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.214 27.939 31.915 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.518 28.755 34.250 1.00 0.00 H new ATOM 0 HD22 ASN A 25 16.156 29.246 32.678 1.00 0.00 H new ATOM 354 N CYS A 26 20.696 25.454 32.417 1.00 0.00 N ATOM 355 CA CYS A 26 20.742 23.996 32.154 1.00 0.00 C ATOM 356 C CYS A 26 19.501 23.325 31.505 1.00 0.00 C ATOM 357 O CYS A 26 19.618 22.205 31.002 1.00 0.00 O ATOM 358 CB CYS A 26 21.226 23.235 33.400 1.00 0.00 C ATOM 359 SG CYS A 26 22.801 23.781 34.132 1.00 0.00 S ATOM 0 H CYS A 26 21.467 25.943 31.962 1.00 0.00 H new ATOM 0 HA CYS A 26 21.471 23.916 31.348 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.452 23.307 34.165 1.00 0.00 H new ATOM 0 HB3 CYS A 26 21.319 22.181 33.140 1.00 0.00 H new ATOM 364 N ARG A 27 18.335 23.986 31.441 1.00 0.00 N ATOM 365 CA ARG A 27 17.235 23.670 30.514 1.00 0.00 C ATOM 366 C ARG A 27 17.576 24.176 29.109 1.00 0.00 C ATOM 367 O ARG A 27 18.489 24.975 28.945 1.00 0.00 O ATOM 368 CB ARG A 27 15.917 24.346 30.951 1.00 0.00 C ATOM 369 CG ARG A 27 15.482 24.254 32.423 1.00 0.00 C ATOM 370 CD ARG A 27 15.375 22.820 32.963 1.00 0.00 C ATOM 371 NE ARG A 27 16.510 22.504 33.848 1.00 0.00 N ATOM 372 CZ ARG A 27 17.297 21.446 33.824 1.00 0.00 C ATOM 373 NH1 ARG A 27 17.103 20.419 33.047 1.00 0.00 N ATOM 374 NH2 ARG A 27 18.329 21.419 34.611 1.00 0.00 N ATOM 0 H ARG A 27 18.124 24.777 32.049 1.00 0.00 H new ATOM 0 HA ARG A 27 17.107 22.588 30.519 1.00 0.00 H new ATOM 0 HB2 ARG A 27 15.989 25.403 30.695 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.115 23.925 30.344 1.00 0.00 H new ATOM 0 HG2 ARG A 27 16.194 24.808 33.035 1.00 0.00 H new ATOM 0 HG3 ARG A 27 14.515 24.745 32.535 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.439 22.702 33.509 1.00 0.00 H new ATOM 0 HD3 ARG A 27 15.350 22.115 32.132 1.00 0.00 H new ATOM 0 HE ARG A 27 16.713 23.192 34.573 1.00 0.00 H new ATOM 0 HH11 ARG A 27 16.306 20.404 32.411 1.00 0.00 H new ATOM 0 HH12 ARG A 27 17.748 19.629 33.075 1.00 0.00 H new ATOM 0 HH21 ARG A 27 18.518 22.206 35.232 1.00 0.00 H new ATOM 0 HH22 ARG A 27 18.951 20.611 34.609 1.00 0.00 H new ATOM 388 N CYS A 28 16.763 23.832 28.123 1.00 0.00 N ATOM 389 CA CYS A 28 16.710 24.522 26.831 1.00 0.00 C ATOM 390 C CYS A 28 15.390 25.297 26.666 1.00 0.00 C ATOM 391 O CYS A 28 14.414 25.055 27.382 1.00 0.00 O ATOM 392 CB CYS A 28 17.001 23.523 25.711 1.00 0.00 C ATOM 393 SG CYS A 28 18.671 22.838 25.846 1.00 0.00 S ATOM 0 H CYS A 28 16.108 23.053 28.193 1.00 0.00 H new ATOM 0 HA CYS A 28 17.486 25.286 26.780 1.00 0.00 H new ATOM 0 HB2 CYS A 28 16.271 22.714 25.746 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.886 24.015 24.745 1.00 0.00 H new ATOM 398 N ILE A 29 15.377 26.279 25.762 1.00 0.00 N ATOM 399 CA ILE A 29 14.275 27.245 25.629 1.00 0.00 C ATOM 400 C ILE A 29 12.962 26.600 25.146 1.00 0.00 C ATOM 401 O ILE A 29 12.928 25.880 24.142 1.00 0.00 O ATOM 402 CB ILE A 29 14.710 28.466 24.782 1.00 0.00 C ATOM 403 CG1 ILE A 29 13.719 29.632 24.989 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.893 28.131 23.289 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.200 30.967 24.405 1.00 0.00 C ATOM 0 H ILE A 29 16.134 26.431 25.095 1.00 0.00 H new ATOM 0 HA ILE A 29 14.045 27.617 26.628 1.00 0.00 H new ATOM 0 HB ILE A 29 15.695 28.773 25.134 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.764 29.370 24.533 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.539 29.757 26.057 1.00 0.00 H new ATOM 0 HG21 ILE A 29 15.198 29.028 22.750 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.659 27.364 23.180 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.951 27.764 22.880 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.450 31.736 24.590 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.139 31.254 24.878 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.353 30.860 23.331 1.00 0.00 H new ATOM 417 N ARG A 30 11.882 26.868 25.886 1.00 0.00 N ATOM 418 CA ARG A 30 10.481 26.476 25.649 1.00 0.00 C ATOM 419 C ARG A 30 9.544 27.637 25.962 1.00 0.00 C ATOM 420 O ARG A 30 8.755 28.017 25.063 1.00 0.00 O ATOM 421 CB ARG A 30 10.120 25.266 26.537 1.00 0.00 C ATOM 422 CG ARG A 30 10.955 23.988 26.341 1.00 0.00 C ATOM 423 CD ARG A 30 10.568 23.165 25.106 1.00 0.00 C ATOM 424 NE ARG A 30 10.984 23.819 23.856 1.00 0.00 N ATOM 425 CZ ARG A 30 10.736 23.410 22.630 1.00 0.00 C ATOM 426 NH1 ARG A 30 10.053 22.332 22.377 1.00 0.00 N ATOM 427 NH2 ARG A 30 11.176 24.100 21.623 1.00 0.00 N ATOM 428 OXT ARG A 30 9.552 28.121 27.117 1.00 0.00 O ATOM 0 H ARG A 30 11.969 27.413 26.744 1.00 0.00 H new ATOM 0 HA ARG A 30 10.367 26.204 24.600 1.00 0.00 H new ATOM 0 HB2 ARG A 30 10.207 25.572 27.580 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.073 25.018 26.364 1.00 0.00 H new ATOM 0 HG2 ARG A 30 12.007 24.263 26.265 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.853 23.362 27.227 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.027 22.178 25.169 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.489 23.014 25.094 1.00 0.00 H new ATOM 0 HE ARG A 30 11.522 24.681 23.949 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.687 21.768 23.144 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.884 22.051 21.411 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.710 24.954 21.784 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.987 23.789 20.670 1.00 0.00 H new TER 442 ARG A 30