USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=9 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -37:sc= 0.0431 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0158 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 35:sc= 0.397 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.545 9.429 -18.428 1.00 0.00 N ATOM 2 CA SER A 1 25.747 10.634 -17.602 1.00 0.00 C ATOM 3 C SER A 1 27.213 11.099 -17.731 1.00 0.00 C ATOM 4 O SER A 1 28.135 10.302 -17.518 1.00 0.00 O ATOM 5 CB SER A 1 25.412 10.316 -16.141 1.00 0.00 C ATOM 6 OG SER A 1 24.042 9.960 -16.011 1.00 0.00 O ATOM 0 H1 SER A 1 24.558 9.112 -18.344 1.00 0.00 H new ATOM 0 H2 SER A 1 25.754 9.651 -19.422 1.00 0.00 H new ATOM 0 H3 SER A 1 26.180 8.673 -18.101 1.00 0.00 H new ATOM 0 HA SER A 1 25.090 11.434 -17.944 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.041 9.500 -15.787 1.00 0.00 H new ATOM 0 HB3 SER A 1 25.630 11.181 -15.515 1.00 0.00 H new ATOM 0 HG SER A 1 23.844 9.758 -15.073 1.00 0.00 H new ATOM 14 N LYS A 2 27.402 12.392 -18.075 1.00 0.00 N ATOM 15 CA LYS A 2 28.743 13.032 -18.254 1.00 0.00 C ATOM 16 C LYS A 2 28.729 14.466 -17.653 1.00 0.00 C ATOM 17 O LYS A 2 27.767 15.209 -17.883 1.00 0.00 O ATOM 18 CB LYS A 2 29.267 12.991 -19.723 1.00 0.00 C ATOM 19 CG LYS A 2 28.499 13.696 -20.887 1.00 0.00 C ATOM 20 CD LYS A 2 29.157 13.639 -22.288 1.00 0.00 C ATOM 21 CE LYS A 2 30.217 14.715 -22.602 1.00 0.00 C ATOM 22 NZ LYS A 2 30.728 14.559 -23.973 1.00 0.00 N ATOM 0 H LYS A 2 26.627 13.034 -18.240 1.00 0.00 H new ATOM 0 HA LYS A 2 29.468 12.436 -17.700 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.274 13.407 -19.711 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.360 11.940 -19.996 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.506 13.251 -20.959 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.360 14.743 -20.618 1.00 0.00 H new ATOM 0 HD2 LYS A 2 29.621 12.660 -22.406 1.00 0.00 H new ATOM 0 HD3 LYS A 2 28.368 13.710 -23.037 1.00 0.00 H new ATOM 0 HE2 LYS A 2 29.782 15.707 -22.482 1.00 0.00 H new ATOM 0 HE3 LYS A 2 31.040 14.640 -21.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 31.440 15.293 -24.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 31.162 13.620 -24.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.943 14.654 -24.649 1.00 0.00 H new ATOM 36 N TYR A 3 29.813 14.842 -16.932 1.00 0.00 N ATOM 37 CA TYR A 3 29.954 16.167 -16.272 1.00 0.00 C ATOM 38 C TYR A 3 30.500 17.196 -17.290 1.00 0.00 C ATOM 39 O TYR A 3 31.602 16.963 -17.799 1.00 0.00 O ATOM 40 CB TYR A 3 30.829 16.070 -14.987 1.00 0.00 C ATOM 41 CG TYR A 3 32.381 15.924 -15.087 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.966 14.748 -15.540 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.215 16.983 -14.732 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.340 14.634 -15.639 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.588 16.849 -14.801 1.00 0.00 C ATOM 46 CZ TYR A 3 35.150 15.680 -15.262 1.00 0.00 C ATOM 47 OH TYR A 3 36.513 15.558 -15.342 1.00 0.00 O ATOM 0 H TYR A 3 30.619 14.233 -16.790 1.00 0.00 H new ATOM 0 HA TYR A 3 28.974 16.511 -15.941 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.629 16.963 -14.395 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.463 15.218 -14.414 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.340 13.913 -15.818 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.784 17.916 -14.400 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.779 13.721 -16.013 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.224 17.665 -14.492 1.00 0.00 H new ATOM 0 HH TYR A 3 36.934 16.389 -15.038 1.00 0.00 H new ATOM 57 N GLU A 4 29.770 18.299 -17.540 1.00 0.00 N ATOM 58 CA GLU A 4 30.304 19.439 -18.334 1.00 0.00 C ATOM 59 C GLU A 4 30.493 20.539 -17.263 1.00 0.00 C ATOM 60 O GLU A 4 29.507 21.177 -16.879 1.00 0.00 O ATOM 61 CB GLU A 4 29.378 19.669 -19.559 1.00 0.00 C ATOM 62 CG GLU A 4 29.631 20.914 -20.425 1.00 0.00 C ATOM 63 CD GLU A 4 28.707 20.986 -21.635 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.487 21.190 -21.450 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.195 20.843 -22.776 1.00 0.00 O ATOM 0 H GLU A 4 28.814 18.432 -17.209 1.00 0.00 H new ATOM 0 HA GLU A 4 31.265 19.331 -18.838 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.451 18.793 -20.203 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.350 19.715 -19.198 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.497 21.808 -19.817 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.667 20.912 -20.764 1.00 0.00 H new ATOM 72 N TYR A 5 31.749 20.692 -16.776 1.00 0.00 N ATOM 73 CA TYR A 5 32.113 21.697 -15.748 1.00 0.00 C ATOM 74 C TYR A 5 32.983 22.713 -16.486 1.00 0.00 C ATOM 75 O TYR A 5 34.021 22.362 -17.060 1.00 0.00 O ATOM 76 CB TYR A 5 32.743 21.064 -14.459 1.00 0.00 C ATOM 77 CG TYR A 5 34.254 20.733 -14.237 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.078 20.253 -15.248 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.832 21.002 -12.996 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.442 20.136 -15.051 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.195 20.899 -12.807 1.00 0.00 C ATOM 82 CZ TYR A 5 37.000 20.460 -13.833 1.00 0.00 C ATOM 83 OH TYR A 5 38.356 20.378 -13.655 1.00 0.00 O ATOM 0 H TYR A 5 32.537 20.123 -17.085 1.00 0.00 H new ATOM 0 HA TYR A 5 31.242 22.196 -15.323 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.465 21.728 -13.640 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.211 20.125 -14.303 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.649 19.968 -16.197 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.202 21.296 -12.169 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.073 19.789 -15.856 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.630 21.163 -11.854 1.00 0.00 H new ATOM 0 HH TYR A 5 38.582 20.643 -12.739 1.00 0.00 H new ATOM 93 N THR A 6 32.492 23.956 -16.469 1.00 0.00 N ATOM 94 CA THR A 6 33.023 25.055 -17.307 1.00 0.00 C ATOM 95 C THR A 6 33.795 26.012 -16.357 1.00 0.00 C ATOM 96 O THR A 6 33.250 26.418 -15.321 1.00 0.00 O ATOM 97 CB THR A 6 31.815 25.718 -18.037 1.00 0.00 C ATOM 98 OG1 THR A 6 30.871 24.754 -18.503 1.00 0.00 O ATOM 99 CG2 THR A 6 32.212 26.495 -19.289 1.00 0.00 C ATOM 0 H THR A 6 31.712 24.237 -15.874 1.00 0.00 H new ATOM 0 HA THR A 6 33.718 24.729 -18.081 1.00 0.00 H new ATOM 0 HB THR A 6 31.397 26.379 -17.278 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.130 25.212 -18.952 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.322 26.929 -19.745 1.00 0.00 H new ATOM 0 HG22 THR A 6 32.906 27.291 -19.019 1.00 0.00 H new ATOM 0 HG23 THR A 6 32.692 25.821 -19.999 1.00 0.00 H new ATOM 107 N ILE A 7 35.041 26.372 -16.738 1.00 0.00 N ATOM 108 CA ILE A 7 35.991 27.061 -15.824 1.00 0.00 C ATOM 109 C ILE A 7 36.560 28.179 -16.788 1.00 0.00 C ATOM 110 O ILE A 7 37.477 27.794 -17.526 1.00 0.00 O ATOM 111 CB ILE A 7 37.022 26.068 -15.111 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.413 24.878 -14.263 1.00 0.00 C ATOM 113 CG2 ILE A 7 37.996 26.825 -14.169 1.00 0.00 C ATOM 114 CD1 ILE A 7 35.937 23.639 -15.016 1.00 0.00 C ATOM 0 H ILE A 7 35.416 26.199 -17.671 1.00 0.00 H new ATOM 0 HA ILE A 7 35.566 27.499 -14.921 1.00 0.00 H new ATOM 0 HB ILE A 7 37.520 25.626 -15.974 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.165 24.562 -13.540 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.569 25.269 -13.694 1.00 0.00 H new ATOM 0 HG21 ILE A 7 38.679 26.114 -13.705 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.567 27.554 -14.745 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.427 27.340 -13.395 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.546 22.910 -14.306 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.152 23.919 -15.718 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.773 23.201 -15.562 1.00 0.00 H new ATOM 140 N SER A 9 37.518 30.272 -19.998 1.00 0.00 N ATOM 141 CA SER A 9 37.358 29.955 -21.441 1.00 0.00 C ATOM 142 C SER A 9 37.000 28.487 -21.803 1.00 0.00 C ATOM 143 O SER A 9 36.556 28.289 -22.941 1.00 0.00 O ATOM 144 CB SER A 9 38.657 30.358 -22.157 1.00 0.00 C ATOM 145 OG SER A 9 39.752 29.571 -21.705 1.00 0.00 O ATOM 0 HA SER A 9 36.486 30.521 -21.769 1.00 0.00 H new ATOM 0 HB2 SER A 9 38.536 30.236 -23.233 1.00 0.00 H new ATOM 0 HB3 SER A 9 38.864 31.413 -21.977 1.00 0.00 H new ATOM 0 HG SER A 9 39.655 29.396 -20.746 1.00 0.00 H new ATOM 151 N TYR A 10 37.218 27.485 -20.911 1.00 0.00 N ATOM 152 CA TYR A 10 37.111 26.045 -21.264 1.00 0.00 C ATOM 153 C TYR A 10 35.739 25.467 -20.838 1.00 0.00 C ATOM 154 O TYR A 10 35.264 25.743 -19.730 1.00 0.00 O ATOM 155 CB TYR A 10 38.262 25.261 -20.561 1.00 0.00 C ATOM 156 CG TYR A 10 39.538 25.069 -21.400 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.657 23.968 -22.245 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.607 25.945 -21.279 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.824 23.738 -22.939 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.775 25.708 -21.977 1.00 0.00 C ATOM 161 CZ TYR A 10 41.886 24.609 -22.806 1.00 0.00 C ATOM 162 OH TYR A 10 43.053 24.377 -23.485 1.00 0.00 O ATOM 0 H TYR A 10 37.470 27.650 -19.937 1.00 0.00 H new ATOM 0 HA TYR A 10 37.197 25.941 -22.346 1.00 0.00 H new ATOM 0 HB2 TYR A 10 38.527 25.784 -19.642 1.00 0.00 H new ATOM 0 HB3 TYR A 10 37.886 24.279 -20.272 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.826 23.288 -22.357 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.526 26.812 -20.640 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.908 22.877 -23.586 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.608 26.387 -21.874 1.00 0.00 H new ATOM 0 HH TYR A 10 43.697 25.086 -23.280 1.00 0.00 H new ATOM 172 N THR A 11 35.182 24.596 -21.712 1.00 0.00 N ATOM 173 CA THR A 11 34.029 23.727 -21.398 1.00 0.00 C ATOM 174 C THR A 11 34.722 22.340 -21.289 1.00 0.00 C ATOM 175 O THR A 11 35.063 21.739 -22.317 1.00 0.00 O ATOM 176 CB THR A 11 32.978 23.879 -22.536 1.00 0.00 C ATOM 177 OG1 THR A 11 32.728 25.251 -22.832 1.00 0.00 O ATOM 178 CG2 THR A 11 31.605 23.257 -22.266 1.00 0.00 C ATOM 0 H THR A 11 35.526 24.478 -22.665 1.00 0.00 H new ATOM 0 HA THR A 11 33.459 23.941 -20.494 1.00 0.00 H new ATOM 0 HB THR A 11 33.445 23.339 -23.360 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.066 25.315 -23.551 1.00 0.00 H new ATOM 0 HG21 THR A 11 30.955 23.423 -23.125 1.00 0.00 H new ATOM 0 HG22 THR A 11 31.717 22.186 -22.098 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.164 23.718 -21.382 1.00 0.00 H new ATOM 186 N PHE A 12 34.980 21.897 -20.035 1.00 0.00 N ATOM 187 CA PHE A 12 35.721 20.627 -19.765 1.00 0.00 C ATOM 188 C PHE A 12 34.612 19.550 -19.587 1.00 0.00 C ATOM 189 O PHE A 12 33.869 19.599 -18.596 1.00 0.00 O ATOM 190 CB PHE A 12 36.604 20.707 -18.502 1.00 0.00 C ATOM 191 CG PHE A 12 37.874 21.579 -18.531 1.00 0.00 C ATOM 192 CD1 PHE A 12 39.089 21.050 -18.954 1.00 0.00 C ATOM 193 CD2 PHE A 12 37.864 22.838 -17.943 1.00 0.00 C ATOM 194 CE1 PHE A 12 40.263 21.752 -18.755 1.00 0.00 C ATOM 195 CE2 PHE A 12 39.041 23.521 -17.722 1.00 0.00 C ATOM 196 CZ PHE A 12 40.240 22.980 -18.126 1.00 0.00 C ATOM 0 H PHE A 12 34.690 22.394 -19.193 1.00 0.00 H new ATOM 0 HA PHE A 12 36.409 20.401 -20.579 1.00 0.00 H new ATOM 0 HB2 PHE A 12 35.978 21.065 -17.685 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.908 19.691 -18.249 1.00 0.00 H new ATOM 0 HD1 PHE A 12 39.115 20.086 -19.440 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.924 23.286 -17.656 1.00 0.00 H new ATOM 0 HE1 PHE A 12 41.201 21.338 -19.093 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.022 24.483 -17.231 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.161 23.516 -17.951 1.00 0.00 H new ATOM 206 N ARG A 13 34.501 18.611 -20.551 1.00 0.00 N ATOM 207 CA ARG A 13 33.334 17.687 -20.652 1.00 0.00 C ATOM 208 C ARG A 13 33.887 16.237 -20.720 1.00 0.00 C ATOM 209 O ARG A 13 34.581 15.915 -21.691 1.00 0.00 O ATOM 210 CB ARG A 13 32.338 18.022 -21.826 1.00 0.00 C ATOM 211 CG ARG A 13 32.301 19.400 -22.539 1.00 0.00 C ATOM 212 CD ARG A 13 33.314 19.564 -23.685 1.00 0.00 C ATOM 213 NE ARG A 13 33.133 20.877 -24.352 1.00 0.00 N ATOM 214 CZ ARG A 13 33.677 21.260 -25.537 1.00 0.00 C ATOM 215 NH1 ARG A 13 34.495 20.526 -26.305 1.00 0.00 N ATOM 216 NH2 ARG A 13 33.372 22.468 -25.973 1.00 0.00 N ATOM 0 H ARG A 13 35.204 18.467 -21.276 1.00 0.00 H new ATOM 0 HA ARG A 13 32.712 17.812 -19.766 1.00 0.00 H new ATOM 0 HB2 ARG A 13 32.514 17.277 -22.602 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.334 17.848 -21.439 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.298 19.561 -22.934 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.482 20.180 -21.800 1.00 0.00 H new ATOM 0 HD2 ARG A 13 34.329 19.484 -23.296 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.186 18.760 -24.410 1.00 0.00 H new ATOM 0 HE ARG A 13 32.543 21.558 -23.875 1.00 0.00 H new ATOM 0 HH11 ARG A 13 34.762 19.586 -26.013 1.00 0.00 H new ATOM 0 HH12 ARG A 13 34.851 20.908 -27.181 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.754 23.067 -25.426 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.755 22.803 -26.857 1.00 0.00 H new ATOM 230 N GLY A 14 33.563 15.406 -19.705 1.00 0.00 N ATOM 231 CA GLY A 14 33.963 13.973 -19.640 1.00 0.00 C ATOM 232 C GLY A 14 33.112 13.084 -18.645 1.00 0.00 C ATOM 233 O GLY A 14 32.124 13.650 -18.166 1.00 0.00 O ATOM 0 H GLY A 14 33.013 15.707 -18.900 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.888 13.545 -20.640 1.00 0.00 H new ATOM 0 HA3 GLY A 14 35.011 13.917 -19.347 1.00 0.00 H new ATOM 237 N PRO A 15 33.364 11.763 -18.279 1.00 0.00 N ATOM 238 CA PRO A 15 32.439 10.980 -17.399 1.00 0.00 C ATOM 239 C PRO A 15 32.697 11.166 -15.861 1.00 0.00 C ATOM 240 O PRO A 15 33.778 11.616 -15.463 1.00 0.00 O ATOM 241 CB PRO A 15 32.635 9.548 -17.933 1.00 0.00 C ATOM 242 CG PRO A 15 34.094 9.464 -18.354 1.00 0.00 C ATOM 243 CD PRO A 15 34.386 10.864 -18.890 1.00 0.00 C ATOM 0 HA PRO A 15 31.401 11.309 -17.451 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.405 8.809 -17.166 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.972 9.350 -18.775 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.741 9.212 -17.514 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.249 8.701 -19.117 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.394 11.181 -18.622 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.323 10.886 -19.978 1.00 0.00 H new ATOM 251 N GLY A 16 31.695 10.786 -15.033 1.00 0.00 N ATOM 252 CA GLY A 16 31.783 10.805 -13.555 1.00 0.00 C ATOM 253 C GLY A 16 31.329 12.167 -13.018 1.00 0.00 C ATOM 254 O GLY A 16 32.013 13.152 -13.305 1.00 0.00 O ATOM 0 H GLY A 16 30.794 10.454 -15.377 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.161 10.014 -13.136 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.807 10.605 -13.241 1.00 0.00 H new ATOM 258 N CYS A 17 30.200 12.207 -12.282 1.00 0.00 N ATOM 259 CA CYS A 17 29.571 13.477 -11.819 1.00 0.00 C ATOM 260 C CYS A 17 29.872 13.764 -10.286 1.00 0.00 C ATOM 261 O CYS A 17 28.994 13.445 -9.470 1.00 0.00 O ATOM 262 CB CYS A 17 28.079 13.466 -12.202 1.00 0.00 C ATOM 263 SG CYS A 17 27.823 13.355 -13.978 1.00 0.00 S ATOM 0 H CYS A 17 29.696 11.370 -11.989 1.00 0.00 H new ATOM 0 HA CYS A 17 30.020 14.329 -12.329 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.589 12.623 -11.714 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.604 14.372 -11.826 1.00 0.00 H new ATOM 268 N PRO A 18 31.015 14.407 -9.830 1.00 0.00 N ATOM 269 CA PRO A 18 31.189 14.865 -8.421 1.00 0.00 C ATOM 270 C PRO A 18 30.551 16.272 -8.128 1.00 0.00 C ATOM 271 O PRO A 18 30.108 16.964 -9.053 1.00 0.00 O ATOM 272 CB PRO A 18 32.731 14.793 -8.299 1.00 0.00 C ATOM 273 CG PRO A 18 33.313 15.152 -9.667 1.00 0.00 C ATOM 274 CD PRO A 18 32.251 14.637 -10.628 1.00 0.00 C ATOM 0 HA PRO A 18 30.667 14.269 -7.672 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.089 15.484 -7.536 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.046 13.794 -7.997 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.468 16.226 -9.772 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.278 14.673 -9.835 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.068 15.360 -11.423 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.579 13.714 -11.106 1.00 0.00 H new ATOM 282 N THR A 19 30.555 16.681 -6.834 1.00 0.00 N ATOM 283 CA THR A 19 30.245 18.071 -6.387 1.00 0.00 C ATOM 284 C THR A 19 31.462 19.004 -6.639 1.00 0.00 C ATOM 285 O THR A 19 32.609 18.546 -6.535 1.00 0.00 O ATOM 286 CB THR A 19 29.881 18.112 -4.871 1.00 0.00 C ATOM 287 OG1 THR A 19 30.653 17.204 -4.089 1.00 0.00 O ATOM 288 CG2 THR A 19 28.404 17.925 -4.572 1.00 0.00 C ATOM 0 H THR A 19 30.775 16.052 -6.061 1.00 0.00 H new ATOM 0 HA THR A 19 29.388 18.416 -6.965 1.00 0.00 H new ATOM 0 HB THR A 19 30.137 19.130 -4.578 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.385 17.273 -3.149 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.243 17.968 -3.495 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.832 18.716 -5.056 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.076 16.957 -4.950 1.00 0.00 H new ATOM 296 N VAL A 20 31.195 20.307 -6.941 1.00 0.00 N ATOM 297 CA VAL A 20 32.268 21.265 -7.350 1.00 0.00 C ATOM 298 C VAL A 20 32.075 22.682 -6.696 1.00 0.00 C ATOM 299 O VAL A 20 30.948 23.113 -6.431 1.00 0.00 O ATOM 300 CB VAL A 20 32.553 21.313 -8.923 1.00 0.00 C ATOM 301 CG1 VAL A 20 33.134 20.000 -9.514 1.00 0.00 C ATOM 302 CG2 VAL A 20 31.409 21.843 -9.833 1.00 0.00 C ATOM 0 H VAL A 20 30.261 20.715 -6.910 1.00 0.00 H new ATOM 0 HA VAL A 20 33.193 20.859 -6.939 1.00 0.00 H new ATOM 0 HB VAL A 20 33.327 22.080 -8.948 1.00 0.00 H new ATOM 0 HG11 VAL A 20 33.296 20.123 -10.585 1.00 0.00 H new ATOM 0 HG12 VAL A 20 34.082 19.771 -9.028 1.00 0.00 H new ATOM 0 HG13 VAL A 20 32.432 19.183 -9.345 1.00 0.00 H new ATOM 0 HG21 VAL A 20 31.733 21.823 -10.874 1.00 0.00 H new ATOM 0 HG22 VAL A 20 30.528 21.212 -9.715 1.00 0.00 H new ATOM 0 HG23 VAL A 20 31.163 22.866 -9.549 1.00 0.00 H new ATOM 312 N LYS A 21 33.213 23.398 -6.509 1.00 0.00 N ATOM 313 CA LYS A 21 33.356 24.830 -6.098 1.00 0.00 C ATOM 314 C LYS A 21 32.118 25.810 -6.223 1.00 0.00 C ATOM 315 O LYS A 21 31.453 25.613 -7.246 1.00 0.00 O ATOM 316 CB LYS A 21 34.522 25.516 -6.911 1.00 0.00 C ATOM 317 CG LYS A 21 35.952 24.916 -7.085 1.00 0.00 C ATOM 318 CD LYS A 21 36.800 24.770 -5.804 1.00 0.00 C ATOM 319 CE LYS A 21 38.236 24.236 -5.982 1.00 0.00 C ATOM 320 NZ LYS A 21 38.313 22.771 -6.163 1.00 0.00 N ATOM 0 H LYS A 21 34.125 22.963 -6.650 1.00 0.00 H new ATOM 0 HA LYS A 21 33.527 24.711 -5.028 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.136 25.672 -7.918 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.661 26.501 -6.466 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.855 23.932 -7.544 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.501 25.543 -7.788 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.857 25.745 -5.320 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.272 24.105 -5.120 1.00 0.00 H new ATOM 0 HE2 LYS A 21 38.690 24.723 -6.845 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.828 24.516 -5.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.307 22.487 -6.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.910 22.297 -5.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.776 22.497 -7.011 1.00 0.00 H new ATOM 334 N PRO A 22 31.813 26.877 -5.378 1.00 0.00 N ATOM 335 CA PRO A 22 30.776 27.894 -5.708 1.00 0.00 C ATOM 336 C PRO A 22 31.334 28.883 -6.783 1.00 0.00 C ATOM 337 O PRO A 22 32.338 29.553 -6.515 1.00 0.00 O ATOM 338 CB PRO A 22 30.467 28.531 -4.342 1.00 0.00 C ATOM 339 CG PRO A 22 31.727 28.382 -3.487 1.00 0.00 C ATOM 340 CD PRO A 22 32.371 27.103 -4.013 1.00 0.00 C ATOM 0 HA PRO A 22 29.864 27.505 -6.160 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.201 29.582 -4.457 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.618 28.037 -3.869 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.390 29.240 -3.598 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.485 28.302 -2.427 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.456 27.202 -4.049 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.149 26.260 -3.359 1.00 0.00 H new ATOM 358 N VAL A 24 31.947 27.448 -10.311 1.00 0.00 N ATOM 359 CA VAL A 24 32.007 26.361 -11.346 1.00 0.00 C ATOM 360 C VAL A 24 30.627 25.622 -11.215 1.00 0.00 C ATOM 361 O VAL A 24 30.347 25.055 -10.152 1.00 0.00 O ATOM 362 CB VAL A 24 33.256 25.401 -11.157 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.353 24.243 -12.203 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.658 26.088 -11.113 1.00 0.00 C ATOM 0 HA VAL A 24 32.155 26.757 -12.351 1.00 0.00 H new ATOM 0 HB VAL A 24 33.031 25.005 -10.167 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.236 23.639 -11.996 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.462 23.618 -12.137 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.428 24.664 -13.206 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.430 25.330 -10.980 1.00 0.00 H new ATOM 0 HG22 VAL A 24 34.831 26.623 -12.047 1.00 0.00 H new ATOM 0 HG23 VAL A 24 34.693 26.791 -10.281 1.00 0.00 H new ATOM 374 N THR A 25 29.804 25.682 -12.279 1.00 0.00 N ATOM 375 CA THR A 25 28.435 25.146 -12.303 1.00 0.00 C ATOM 376 C THR A 25 28.464 24.060 -13.415 1.00 0.00 C ATOM 377 O THR A 25 28.402 24.313 -14.625 1.00 0.00 O ATOM 378 CB THR A 25 27.367 26.224 -12.602 1.00 0.00 C ATOM 379 OG1 THR A 25 27.702 26.940 -13.784 1.00 0.00 O ATOM 380 CG2 THR A 25 27.021 27.232 -11.487 1.00 0.00 C ATOM 0 H THR A 25 30.080 26.113 -13.161 1.00 0.00 H new ATOM 0 HA THR A 25 28.152 24.749 -11.328 1.00 0.00 H new ATOM 0 HB THR A 25 26.460 25.629 -12.712 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.135 26.335 -14.422 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.258 27.923 -11.845 1.00 0.00 H new ATOM 0 HG22 THR A 25 26.644 26.696 -10.616 1.00 0.00 H new ATOM 0 HG23 THR A 25 27.916 27.790 -11.211 1.00 0.00 H new ATOM 388 N ILE A 26 28.490 22.835 -12.898 1.00 0.00 N ATOM 389 CA ILE A 26 28.518 21.542 -13.632 1.00 0.00 C ATOM 390 C ILE A 26 27.195 21.239 -14.428 1.00 0.00 C ATOM 391 O ILE A 26 26.176 21.906 -14.201 1.00 0.00 O ATOM 392 CB ILE A 26 28.994 20.489 -12.521 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.785 19.260 -13.099 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.901 19.982 -11.499 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.960 18.792 -12.203 1.00 0.00 C ATOM 0 H ILE A 26 28.493 22.693 -11.888 1.00 0.00 H new ATOM 0 HA ILE A 26 29.212 21.517 -14.472 1.00 0.00 H new ATOM 0 HB ILE A 26 29.674 21.113 -11.941 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.094 18.429 -13.239 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.173 19.521 -14.084 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.354 19.276 -10.803 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.499 20.831 -10.945 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.095 19.489 -12.043 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.456 17.941 -12.669 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.674 19.607 -12.083 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.578 18.498 -11.225 1.00 0.00 H new ATOM 407 N ARG A 27 27.234 20.226 -15.318 1.00 0.00 N ATOM 408 CA ARG A 27 26.027 19.669 -15.963 1.00 0.00 C ATOM 409 C ARG A 27 26.350 18.184 -16.083 1.00 0.00 C ATOM 410 O ARG A 27 27.194 17.746 -16.868 1.00 0.00 O ATOM 411 CB ARG A 27 25.692 20.195 -17.378 1.00 0.00 C ATOM 412 CG ARG A 27 25.147 21.605 -17.472 1.00 0.00 C ATOM 413 CD ARG A 27 24.862 22.117 -18.890 1.00 0.00 C ATOM 414 NE ARG A 27 24.347 23.512 -18.829 1.00 0.00 N ATOM 415 CZ ARG A 27 23.056 23.911 -18.979 1.00 0.00 C ATOM 416 NH1 ARG A 27 22.004 23.112 -19.210 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.815 25.206 -18.889 1.00 0.00 N ATOM 0 H ARG A 27 28.100 19.772 -15.609 1.00 0.00 H new ATOM 0 HA ARG A 27 25.157 19.944 -15.366 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.596 20.139 -17.984 1.00 0.00 H new ATOM 0 HB3 ARG A 27 24.965 19.519 -17.828 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.224 21.657 -16.895 1.00 0.00 H new ATOM 0 HG3 ARG A 27 25.858 22.282 -16.998 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.772 22.082 -19.489 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.133 21.472 -19.380 1.00 0.00 H new ATOM 0 HE ARG A 27 25.035 24.245 -18.657 1.00 0.00 H new ATOM 0 HH11 ARG A 27 22.137 22.104 -19.288 1.00 0.00 H new ATOM 0 HH12 ARG A 27 21.071 23.513 -19.308 1.00 0.00 H new ATOM 0 HH21 ARG A 27 23.581 25.856 -18.714 1.00 0.00 H new ATOM 0 HH22 ARG A 27 21.863 25.556 -18.994 1.00 0.00 H new ATOM 431 N CYS A 28 25.591 17.427 -15.306 1.00 0.00 N ATOM 432 CA CYS A 28 25.547 15.952 -15.438 1.00 0.00 C ATOM 433 C CYS A 28 24.312 15.684 -16.337 1.00 0.00 C ATOM 434 O CYS A 28 23.161 15.749 -15.887 1.00 0.00 O ATOM 435 CB CYS A 28 25.489 15.274 -14.070 1.00 0.00 C ATOM 436 SG CYS A 28 25.861 13.532 -14.264 1.00 0.00 S ATOM 0 H CYS A 28 24.990 17.798 -14.570 1.00 0.00 H new ATOM 0 HA CYS A 28 26.444 15.529 -15.890 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.203 15.738 -13.390 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.500 15.401 -13.629 1.00 0.00 H new ATOM 441 N GLU A 29 24.610 15.487 -17.637 1.00 0.00 N ATOM 442 CA GLU A 29 23.605 15.510 -18.740 1.00 0.00 C ATOM 443 C GLU A 29 22.758 14.223 -18.754 1.00 0.00 C ATOM 444 O GLU A 29 23.338 13.116 -18.774 1.00 0.00 O ATOM 445 CB GLU A 29 24.274 15.709 -20.137 1.00 0.00 C ATOM 446 CG GLU A 29 24.877 17.095 -20.486 1.00 0.00 C ATOM 447 CD GLU A 29 23.850 18.173 -20.836 1.00 0.00 C ATOM 448 OE1 GLU A 29 23.306 18.143 -21.961 1.00 0.00 O ATOM 449 OE2 GLU A 29 23.586 19.051 -19.987 1.00 0.00 O ATOM 450 OXT GLU A 29 21.512 14.326 -18.744 1.00 0.00 O ATOM 0 H GLU A 29 25.560 15.305 -17.962 1.00 0.00 H new ATOM 0 HA GLU A 29 22.954 16.363 -18.546 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.070 14.970 -20.230 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.529 15.473 -20.897 1.00 0.00 H new ATOM 0 HG2 GLU A 29 25.471 17.440 -19.640 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.560 16.977 -21.328 1.00 0.00 H new