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 79:sc= -0.207 USER MOD Single : A 9 SER OG : rot -21:sc= 0.417 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= 0.0285 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 40:sc= 0.415 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.946 9.260 -17.971 1.00 0.00 N ATOM 2 CA SER A 1 26.181 10.532 -17.263 1.00 0.00 C ATOM 3 C SER A 1 27.579 11.074 -17.630 1.00 0.00 C ATOM 4 O SER A 1 28.572 10.342 -17.525 1.00 0.00 O ATOM 5 CB SER A 1 26.081 10.305 -15.751 1.00 0.00 C ATOM 6 OG SER A 1 24.773 9.875 -15.397 1.00 0.00 O ATOM 0 H1 SER A 1 25.004 8.894 -17.724 1.00 0.00 H new ATOM 0 H2 SER A 1 25.998 9.419 -18.997 1.00 0.00 H new ATOM 0 H3 SER A 1 26.670 8.568 -17.691 1.00 0.00 H new ATOM 0 HA SER A 1 25.428 11.262 -17.560 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.812 9.559 -15.440 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.323 11.227 -15.222 1.00 0.00 H new ATOM 0 HG SER A 1 24.726 9.733 -14.428 1.00 0.00 H new ATOM 14 N LYS A 2 27.631 12.358 -18.043 1.00 0.00 N ATOM 15 CA LYS A 2 28.887 13.067 -18.436 1.00 0.00 C ATOM 16 C LYS A 2 28.848 14.512 -17.872 1.00 0.00 C ATOM 17 O LYS A 2 27.864 15.219 -18.118 1.00 0.00 O ATOM 18 CB LYS A 2 29.200 13.010 -19.964 1.00 0.00 C ATOM 19 CG LYS A 2 28.215 13.592 -21.028 1.00 0.00 C ATOM 20 CD LYS A 2 28.644 13.488 -22.517 1.00 0.00 C ATOM 21 CE LYS A 2 28.425 12.146 -23.258 1.00 0.00 C ATOM 22 NZ LYS A 2 27.019 11.894 -23.636 1.00 0.00 N ATOM 0 H LYS A 2 26.800 12.945 -18.117 1.00 0.00 H new ATOM 0 HA LYS A 2 29.728 12.535 -17.990 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.155 13.514 -20.109 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.352 11.960 -20.216 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.257 13.085 -20.915 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.049 14.644 -20.796 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.112 14.262 -23.070 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.706 13.728 -22.573 1.00 0.00 H new ATOM 0 HE2 LYS A 2 29.041 12.134 -24.157 1.00 0.00 H new ATOM 0 HE3 LYS A 2 28.772 11.331 -22.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.950 10.980 -24.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.428 11.873 -22.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 26.688 12.651 -24.267 1.00 0.00 H new ATOM 36 N TYR A 3 29.918 14.928 -17.153 1.00 0.00 N ATOM 37 CA TYR A 3 30.030 16.281 -16.554 1.00 0.00 C ATOM 38 C TYR A 3 30.639 17.265 -17.573 1.00 0.00 C ATOM 39 O TYR A 3 31.686 16.947 -18.149 1.00 0.00 O ATOM 40 CB TYR A 3 30.891 16.245 -15.256 1.00 0.00 C ATOM 41 CG TYR A 3 32.446 16.053 -15.322 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.015 14.896 -15.846 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.296 17.071 -14.896 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.387 14.752 -15.918 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.667 16.906 -14.939 1.00 0.00 C ATOM 46 CZ TYR A 3 35.212 15.751 -15.451 1.00 0.00 C ATOM 47 OH TYR A 3 36.573 15.602 -15.512 1.00 0.00 O ATOM 0 H TYR A 3 30.728 14.335 -16.972 1.00 0.00 H new ATOM 0 HA TYR A 3 29.029 16.622 -16.288 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.707 17.179 -14.725 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.497 15.442 -14.634 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.376 14.101 -16.201 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.880 17.997 -14.529 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.813 13.855 -16.341 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.314 17.687 -14.569 1.00 0.00 H new ATOM 0 HH TYR A 3 37.006 16.399 -15.142 1.00 0.00 H new ATOM 57 N GLU A 4 30.030 18.448 -17.697 1.00 0.00 N ATOM 58 CA GLU A 4 30.619 19.593 -18.432 1.00 0.00 C ATOM 59 C GLU A 4 30.755 20.644 -17.300 1.00 0.00 C ATOM 60 O GLU A 4 29.744 21.239 -16.914 1.00 0.00 O ATOM 61 CB GLU A 4 29.776 19.888 -19.718 1.00 0.00 C ATOM 62 CG GLU A 4 29.757 21.312 -20.317 1.00 0.00 C ATOM 63 CD GLU A 4 28.820 22.269 -19.586 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.595 22.217 -19.831 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.305 23.077 -18.766 1.00 0.00 O ATOM 0 H GLU A 4 29.115 18.648 -17.294 1.00 0.00 H new ATOM 0 HA GLU A 4 31.598 19.485 -18.899 1.00 0.00 H new ATOM 0 HB2 GLU A 4 30.127 19.212 -20.498 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.744 19.614 -19.499 1.00 0.00 H new ATOM 0 HG2 GLU A 4 30.768 21.720 -20.296 1.00 0.00 H new ATOM 0 HG3 GLU A 4 29.459 21.253 -21.364 1.00 0.00 H new ATOM 72 N TYR A 5 31.992 20.814 -16.781 1.00 0.00 N ATOM 73 CA TYR A 5 32.308 21.806 -15.723 1.00 0.00 C ATOM 74 C TYR A 5 33.199 22.838 -16.414 1.00 0.00 C ATOM 75 O TYR A 5 34.251 22.494 -16.968 1.00 0.00 O ATOM 76 CB TYR A 5 32.899 21.156 -14.424 1.00 0.00 C ATOM 77 CG TYR A 5 34.400 20.816 -14.160 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.249 20.334 -15.149 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.943 21.070 -12.900 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.605 20.204 -14.914 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.299 20.952 -12.672 1.00 0.00 C ATOM 82 CZ TYR A 5 37.131 20.514 -13.678 1.00 0.00 C ATOM 83 OH TYR A 5 38.480 20.417 -13.461 1.00 0.00 O ATOM 0 H TYR A 5 32.800 20.269 -17.082 1.00 0.00 H new ATOM 0 HA TYR A 5 31.418 22.292 -15.322 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.599 21.812 -13.606 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.359 20.218 -14.295 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.845 20.058 -16.112 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.292 21.364 -12.090 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.256 19.858 -15.703 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.708 21.203 -11.704 1.00 0.00 H new ATOM 0 HH TYR A 5 38.682 20.673 -12.537 1.00 0.00 H new ATOM 93 N THR A 6 32.716 24.085 -16.386 1.00 0.00 N ATOM 94 CA THR A 6 33.278 25.195 -17.189 1.00 0.00 C ATOM 95 C THR A 6 34.037 26.128 -16.207 1.00 0.00 C ATOM 96 O THR A 6 33.472 26.517 -15.174 1.00 0.00 O ATOM 97 CB THR A 6 32.100 25.893 -17.938 1.00 0.00 C ATOM 98 OG1 THR A 6 31.131 24.960 -18.414 1.00 0.00 O ATOM 99 CG2 THR A 6 32.542 26.649 -19.188 1.00 0.00 C ATOM 0 H THR A 6 31.923 24.361 -15.807 1.00 0.00 H new ATOM 0 HA THR A 6 33.986 24.868 -17.951 1.00 0.00 H new ATOM 0 HB THR A 6 31.692 26.569 -17.187 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.554 24.681 -17.673 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.674 27.110 -19.660 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.258 27.422 -18.911 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.009 25.955 -19.887 1.00 0.00 H new ATOM 107 N ILE A 7 35.293 26.488 -16.552 1.00 0.00 N ATOM 108 CA ILE A 7 36.226 27.152 -15.603 1.00 0.00 C ATOM 109 C ILE A 7 36.827 28.287 -16.526 1.00 0.00 C ATOM 110 O ILE A 7 37.770 27.917 -17.238 1.00 0.00 O ATOM 111 CB ILE A 7 37.228 26.136 -14.879 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.579 24.939 -14.070 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.179 26.868 -13.895 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.127 23.715 -14.863 1.00 0.00 C ATOM 0 H ILE A 7 35.688 26.332 -17.479 1.00 0.00 H new ATOM 0 HA ILE A 7 35.783 27.578 -14.703 1.00 0.00 H new ATOM 0 HB ILE A 7 37.750 25.703 -15.733 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.300 24.608 -13.323 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.716 25.327 -13.530 1.00 0.00 H new ATOM 0 HG21 ILE A 7 38.843 26.143 -13.424 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.772 27.603 -14.440 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.591 27.373 -13.129 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.703 22.977 -14.182 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.373 24.012 -15.592 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.982 23.281 -15.382 1.00 0.00 H new ATOM 140 N SER A 9 37.879 30.457 -19.665 1.00 0.00 N ATOM 141 CA SER A 9 37.759 30.182 -21.121 1.00 0.00 C ATOM 142 C SER A 9 37.434 28.712 -21.520 1.00 0.00 C ATOM 143 O SER A 9 37.058 28.527 -22.684 1.00 0.00 O ATOM 144 CB SER A 9 39.077 30.629 -21.778 1.00 0.00 C ATOM 145 OG SER A 9 38.991 30.531 -23.195 1.00 0.00 O ATOM 0 HA SER A 9 36.892 30.740 -21.474 1.00 0.00 H new ATOM 0 HB2 SER A 9 39.301 31.657 -21.492 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.898 30.011 -21.415 1.00 0.00 H new ATOM 0 HG SER A 9 38.278 29.903 -23.437 1.00 0.00 H new ATOM 151 N TYR A 10 37.603 27.698 -20.632 1.00 0.00 N ATOM 152 CA TYR A 10 37.529 26.262 -21.009 1.00 0.00 C ATOM 153 C TYR A 10 36.148 25.666 -20.650 1.00 0.00 C ATOM 154 O TYR A 10 35.638 25.906 -19.548 1.00 0.00 O ATOM 155 CB TYR A 10 38.654 25.477 -20.261 1.00 0.00 C ATOM 156 CG TYR A 10 39.944 25.256 -21.071 1.00 0.00 C ATOM 157 CD1 TYR A 10 40.073 24.130 -21.881 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.008 26.141 -20.971 1.00 0.00 C ATOM 159 CE1 TYR A 10 41.246 23.884 -22.559 1.00 0.00 C ATOM 160 CE2 TYR A 10 42.181 25.887 -21.654 1.00 0.00 C ATOM 161 CZ TYR A 10 42.303 24.763 -22.446 1.00 0.00 C ATOM 162 OH TYR A 10 43.474 24.516 -23.113 1.00 0.00 O ATOM 0 H TYR A 10 37.793 27.851 -19.642 1.00 0.00 H new ATOM 0 HA TYR A 10 37.667 26.175 -22.087 1.00 0.00 H new ATOM 0 HB2 TYR A 10 38.905 26.015 -19.347 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.260 24.506 -19.961 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.245 23.443 -21.978 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.919 27.027 -20.360 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.338 23.004 -23.178 1.00 0.00 H new ATOM 0 HE2 TYR A 10 43.010 26.574 -21.568 1.00 0.00 H new ATOM 0 HH TYR A 10 44.115 25.234 -22.926 1.00 0.00 H new ATOM 172 N THR A 11 35.621 24.818 -21.565 1.00 0.00 N ATOM 173 CA THR A 11 34.471 23.928 -21.303 1.00 0.00 C ATOM 174 C THR A 11 35.182 22.549 -21.199 1.00 0.00 C ATOM 175 O THR A 11 35.587 21.980 -22.223 1.00 0.00 O ATOM 176 CB THR A 11 33.440 24.058 -22.463 1.00 0.00 C ATOM 177 OG1 THR A 11 33.170 25.424 -22.764 1.00 0.00 O ATOM 178 CG2 THR A 11 32.074 23.404 -22.200 1.00 0.00 C ATOM 0 H THR A 11 35.987 24.734 -22.513 1.00 0.00 H new ATOM 0 HA THR A 11 33.875 24.137 -20.414 1.00 0.00 H new ATOM 0 HB THR A 11 33.926 23.533 -23.285 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.521 25.475 -23.497 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.428 23.549 -23.066 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.209 22.337 -22.023 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.614 23.861 -21.324 1.00 0.00 H new ATOM 186 N PHE A 12 35.365 22.070 -19.948 1.00 0.00 N ATOM 187 CA PHE A 12 36.040 20.764 -19.673 1.00 0.00 C ATOM 188 C PHE A 12 34.889 19.719 -19.588 1.00 0.00 C ATOM 189 O PHE A 12 34.021 19.847 -18.711 1.00 0.00 O ATOM 190 CB PHE A 12 36.846 20.781 -18.358 1.00 0.00 C ATOM 191 CG PHE A 12 38.137 21.624 -18.299 1.00 0.00 C ATOM 192 CD1 PHE A 12 39.365 21.073 -18.649 1.00 0.00 C ATOM 193 CD2 PHE A 12 38.112 22.894 -17.736 1.00 0.00 C ATOM 194 CE1 PHE A 12 40.536 21.768 -18.409 1.00 0.00 C ATOM 195 CE2 PHE A 12 39.284 23.573 -17.479 1.00 0.00 C ATOM 196 CZ PHE A 12 40.496 23.013 -17.813 1.00 0.00 C ATOM 0 H PHE A 12 35.058 22.561 -19.108 1.00 0.00 H new ATOM 0 HA PHE A 12 36.763 20.533 -20.456 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.183 21.133 -17.567 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.111 19.751 -18.118 1.00 0.00 H new ATOM 0 HD1 PHE A 12 39.404 20.097 -19.111 1.00 0.00 H new ATOM 0 HD2 PHE A 12 37.165 23.354 -17.497 1.00 0.00 H new ATOM 0 HE1 PHE A 12 41.485 21.336 -18.689 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.251 24.547 -17.014 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.413 23.546 -17.610 1.00 0.00 H new ATOM 206 N ARG A 13 34.868 18.731 -20.511 1.00 0.00 N ATOM 207 CA ARG A 13 33.684 17.834 -20.699 1.00 0.00 C ATOM 208 C ARG A 13 34.192 16.367 -20.762 1.00 0.00 C ATOM 209 O ARG A 13 35.007 16.061 -21.640 1.00 0.00 O ATOM 210 CB ARG A 13 32.801 18.173 -21.946 1.00 0.00 C ATOM 211 CG ARG A 13 32.440 19.634 -22.319 1.00 0.00 C ATOM 212 CD ARG A 13 31.534 19.848 -23.552 1.00 0.00 C ATOM 213 NE ARG A 13 30.098 19.521 -23.321 1.00 0.00 N ATOM 214 CZ ARG A 13 29.136 19.408 -24.272 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.307 19.567 -25.593 1.00 0.00 N ATOM 216 NH2 ARG A 13 27.918 19.114 -23.859 1.00 0.00 N ATOM 0 H ARG A 13 35.647 18.528 -21.138 1.00 0.00 H new ATOM 0 HA ARG A 13 33.022 17.988 -19.847 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.301 17.741 -22.813 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.860 17.638 -21.821 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.952 20.091 -21.458 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.369 20.179 -22.485 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.611 20.888 -23.869 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.907 19.236 -24.373 1.00 0.00 H new ATOM 0 HE ARG A 13 29.810 19.367 -22.355 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.229 19.795 -25.964 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.515 19.460 -26.226 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.735 18.983 -22.864 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.160 19.018 -24.534 1.00 0.00 H new ATOM 230 N GLY A 14 33.698 15.496 -19.852 1.00 0.00 N ATOM 231 CA GLY A 14 34.060 14.053 -19.819 1.00 0.00 C ATOM 232 C GLY A 14 33.161 13.139 -18.896 1.00 0.00 C ATOM 233 O GLY A 14 32.071 13.633 -18.585 1.00 0.00 O ATOM 0 H GLY A 14 33.040 15.768 -19.122 1.00 0.00 H new ATOM 0 HA2 GLY A 14 34.017 13.664 -20.836 1.00 0.00 H new ATOM 0 HA3 GLY A 14 35.095 13.965 -19.488 1.00 0.00 H new ATOM 237 N PRO A 15 33.482 11.865 -18.431 1.00 0.00 N ATOM 238 CA PRO A 15 32.546 11.051 -17.597 1.00 0.00 C ATOM 239 C PRO A 15 32.643 11.349 -16.059 1.00 0.00 C ATOM 240 O PRO A 15 33.651 11.894 -15.595 1.00 0.00 O ATOM 241 CB PRO A 15 32.920 9.615 -18.011 1.00 0.00 C ATOM 242 CG PRO A 15 34.416 9.642 -18.279 1.00 0.00 C ATOM 243 CD PRO A 15 34.642 11.033 -18.872 1.00 0.00 C ATOM 0 HA PRO A 15 31.493 11.275 -17.770 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.676 8.904 -17.222 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.368 9.307 -18.899 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.991 9.496 -17.365 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.715 8.856 -18.972 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.582 11.458 -18.521 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.699 10.989 -19.960 1.00 0.00 H new ATOM 251 N GLY A 16 31.597 10.947 -15.302 1.00 0.00 N ATOM 252 CA GLY A 16 31.562 11.031 -13.826 1.00 0.00 C ATOM 253 C GLY A 16 31.035 12.400 -13.384 1.00 0.00 C ATOM 254 O GLY A 16 31.693 13.400 -13.686 1.00 0.00 O ATOM 0 H GLY A 16 30.746 10.552 -15.703 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.926 10.242 -13.425 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.562 10.871 -13.422 1.00 0.00 H new ATOM 258 N CYS A 17 29.886 12.423 -12.684 1.00 0.00 N ATOM 259 CA CYS A 17 29.247 13.682 -12.205 1.00 0.00 C ATOM 260 C CYS A 17 29.524 13.928 -10.661 1.00 0.00 C ATOM 261 O CYS A 17 28.627 13.598 -9.870 1.00 0.00 O ATOM 262 CB CYS A 17 27.764 13.714 -12.627 1.00 0.00 C ATOM 263 SG CYS A 17 27.559 13.634 -14.410 1.00 0.00 S ATOM 0 H CYS A 17 29.370 11.580 -12.431 1.00 0.00 H new ATOM 0 HA CYS A 17 29.708 14.542 -12.690 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.239 12.877 -12.166 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.301 14.627 -12.251 1.00 0.00 H new ATOM 268 N PRO A 18 30.670 14.540 -10.167 1.00 0.00 N ATOM 269 CA PRO A 18 30.835 14.936 -8.737 1.00 0.00 C ATOM 270 C PRO A 18 30.236 16.347 -8.388 1.00 0.00 C ATOM 271 O PRO A 18 29.817 17.089 -9.286 1.00 0.00 O ATOM 272 CB PRO A 18 32.374 14.815 -8.601 1.00 0.00 C ATOM 273 CG PRO A 18 32.982 15.229 -9.942 1.00 0.00 C ATOM 274 CD PRO A 18 31.923 14.777 -10.938 1.00 0.00 C ATOM 0 HA PRO A 18 30.282 14.325 -8.023 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.741 15.455 -7.799 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.659 13.793 -8.349 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.156 16.304 -9.994 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.941 14.742 -10.120 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.766 15.536 -11.704 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.238 13.868 -11.450 1.00 0.00 H new ATOM 282 N THR A 19 30.247 16.702 -7.077 1.00 0.00 N ATOM 283 CA THR A 19 29.984 18.082 -6.573 1.00 0.00 C ATOM 284 C THR A 19 31.243 18.971 -6.772 1.00 0.00 C ATOM 285 O THR A 19 32.367 18.460 -6.659 1.00 0.00 O ATOM 286 CB THR A 19 29.619 18.073 -5.057 1.00 0.00 C ATOM 287 OG1 THR A 19 30.379 17.126 -4.312 1.00 0.00 O ATOM 288 CG2 THR A 19 28.140 17.895 -4.762 1.00 0.00 C ATOM 0 H THR A 19 30.440 16.034 -6.330 1.00 0.00 H new ATOM 0 HA THR A 19 29.143 18.483 -7.139 1.00 0.00 H new ATOM 0 HB THR A 19 29.886 19.077 -4.727 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.113 17.162 -3.369 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.981 17.901 -3.684 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.578 18.711 -5.217 1.00 0.00 H new ATOM 0 HG23 THR A 19 27.799 16.945 -5.174 1.00 0.00 H new ATOM 296 N VAL A 20 31.040 20.293 -7.034 1.00 0.00 N ATOM 297 CA VAL A 20 32.167 21.219 -7.369 1.00 0.00 C ATOM 298 C VAL A 20 32.002 22.624 -6.681 1.00 0.00 C ATOM 299 O VAL A 20 30.883 23.096 -6.458 1.00 0.00 O ATOM 300 CB VAL A 20 32.522 21.302 -8.926 1.00 0.00 C ATOM 301 CG1 VAL A 20 33.080 19.986 -9.531 1.00 0.00 C ATOM 302 CG2 VAL A 20 31.436 21.897 -9.865 1.00 0.00 C ATOM 0 H VAL A 20 30.123 20.739 -7.021 1.00 0.00 H new ATOM 0 HA VAL A 20 33.056 20.763 -6.932 1.00 0.00 H new ATOM 0 HB VAL A 20 33.324 22.040 -8.897 1.00 0.00 H new ATOM 0 HG11 VAL A 20 33.293 20.134 -10.590 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.997 19.707 -9.012 1.00 0.00 H new ATOM 0 HG13 VAL A 20 32.342 19.192 -9.417 1.00 0.00 H new ATOM 0 HG21 VAL A 20 31.803 21.896 -10.892 1.00 0.00 H new ATOM 0 HG22 VAL A 20 30.531 21.293 -9.802 1.00 0.00 H new ATOM 0 HG23 VAL A 20 31.212 22.919 -9.560 1.00 0.00 H new ATOM 312 N LYS A 21 33.160 23.280 -6.416 1.00 0.00 N ATOM 313 CA LYS A 21 33.350 24.696 -5.967 1.00 0.00 C ATOM 314 C LYS A 21 32.151 25.726 -6.071 1.00 0.00 C ATOM 315 O LYS A 21 31.491 25.586 -7.106 1.00 0.00 O ATOM 316 CB LYS A 21 34.545 25.363 -6.754 1.00 0.00 C ATOM 317 CG LYS A 21 35.954 24.717 -6.933 1.00 0.00 C ATOM 318 CD LYS A 21 36.795 24.531 -5.653 1.00 0.00 C ATOM 319 CE LYS A 21 38.203 23.928 -5.834 1.00 0.00 C ATOM 320 NZ LYS A 21 39.210 24.904 -6.300 1.00 0.00 N ATOM 0 H LYS A 21 34.056 22.804 -6.516 1.00 0.00 H new ATOM 0 HA LYS A 21 33.507 24.539 -4.900 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.173 25.559 -7.759 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.714 26.331 -6.283 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.825 23.741 -7.401 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.525 25.331 -7.630 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.900 25.502 -5.170 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.237 23.893 -4.968 1.00 0.00 H new ATOM 0 HE2 LYS A 21 38.532 23.504 -4.885 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.148 23.106 -6.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 40.131 24.432 -6.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 38.918 25.292 -7.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 39.290 25.677 -5.609 1.00 0.00 H new ATOM 334 N PRO A 22 31.878 26.776 -5.195 1.00 0.00 N ATOM 335 CA PRO A 22 30.884 27.843 -5.503 1.00 0.00 C ATOM 336 C PRO A 22 31.497 28.844 -6.537 1.00 0.00 C ATOM 337 O PRO A 22 32.524 29.461 -6.234 1.00 0.00 O ATOM 338 CB PRO A 22 30.583 28.445 -4.120 1.00 0.00 C ATOM 339 CG PRO A 22 31.825 28.219 -3.256 1.00 0.00 C ATOM 340 CD PRO A 22 32.430 26.937 -3.819 1.00 0.00 C ATOM 0 HA PRO A 22 29.963 27.506 -5.978 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.359 29.508 -4.203 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.710 27.969 -3.673 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.520 29.055 -3.328 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.566 28.110 -2.203 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.518 26.999 -3.842 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.173 26.081 -3.195 1.00 0.00 H new ATOM 358 N VAL A 24 32.125 27.521 -10.108 1.00 0.00 N ATOM 359 CA VAL A 24 32.138 26.453 -11.164 1.00 0.00 C ATOM 360 C VAL A 24 30.743 25.743 -11.025 1.00 0.00 C ATOM 361 O VAL A 24 30.457 25.183 -9.960 1.00 0.00 O ATOM 362 CB VAL A 24 33.358 25.452 -11.015 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.418 24.335 -12.108 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.784 26.085 -10.939 1.00 0.00 C ATOM 0 HA VAL A 24 32.281 26.872 -12.160 1.00 0.00 H new ATOM 0 HB VAL A 24 33.120 25.029 -10.039 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.283 23.697 -11.929 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.509 23.735 -12.065 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.504 24.794 -13.093 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.528 25.295 -10.838 1.00 0.00 H new ATOM 0 HG22 VAL A 24 34.979 26.653 -11.849 1.00 0.00 H new ATOM 0 HG23 VAL A 24 34.842 26.750 -10.077 1.00 0.00 H new ATOM 374 N THR A 25 29.918 25.813 -12.087 1.00 0.00 N ATOM 375 CA THR A 25 28.545 25.288 -12.108 1.00 0.00 C ATOM 376 C THR A 25 28.553 24.269 -13.282 1.00 0.00 C ATOM 377 O THR A 25 28.494 24.599 -14.473 1.00 0.00 O ATOM 378 CB THR A 25 27.478 26.385 -12.327 1.00 0.00 C ATOM 379 OG1 THR A 25 27.798 27.171 -13.468 1.00 0.00 O ATOM 380 CG2 THR A 25 27.156 27.325 -11.148 1.00 0.00 C ATOM 0 H THR A 25 30.195 26.244 -12.969 1.00 0.00 H new ATOM 0 HA THR A 25 28.275 24.842 -11.151 1.00 0.00 H new ATOM 0 HB THR A 25 26.567 25.801 -12.461 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.136 26.590 -14.181 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.391 28.040 -11.451 1.00 0.00 H new ATOM 0 HG22 THR A 25 26.791 26.739 -10.305 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.058 27.862 -10.854 1.00 0.00 H new ATOM 388 N ILE A 26 28.560 23.013 -12.845 1.00 0.00 N ATOM 389 CA ILE A 26 28.573 21.771 -13.663 1.00 0.00 C ATOM 390 C ILE A 26 27.236 21.540 -14.461 1.00 0.00 C ATOM 391 O ILE A 26 26.205 22.146 -14.141 1.00 0.00 O ATOM 392 CB ILE A 26 29.034 20.637 -12.629 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.825 19.443 -13.282 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.928 20.071 -11.652 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.954 18.877 -12.379 1.00 0.00 C ATOM 0 H ILE A 26 28.557 22.805 -11.846 1.00 0.00 H new ATOM 0 HA ILE A 26 29.268 21.795 -14.502 1.00 0.00 H new ATOM 0 HB ILE A 26 29.718 21.214 -12.006 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.125 18.642 -13.520 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.259 19.778 -14.224 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.368 19.312 -11.005 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.532 20.883 -11.042 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.120 19.628 -12.234 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.455 18.057 -12.894 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.676 19.665 -12.162 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.525 18.511 -11.446 1.00 0.00 H new ATOM 407 N ARG A 27 27.289 20.644 -15.468 1.00 0.00 N ATOM 408 CA ARG A 27 26.106 20.113 -16.173 1.00 0.00 C ATOM 409 C ARG A 27 26.472 18.632 -16.347 1.00 0.00 C ATOM 410 O ARG A 27 27.404 18.248 -17.053 1.00 0.00 O ATOM 411 CB ARG A 27 25.846 20.820 -17.508 1.00 0.00 C ATOM 412 CG ARG A 27 24.655 20.383 -18.372 1.00 0.00 C ATOM 413 CD ARG A 27 24.404 21.167 -19.674 1.00 0.00 C ATOM 414 NE ARG A 27 23.698 22.461 -19.456 1.00 0.00 N ATOM 415 CZ ARG A 27 23.495 23.433 -20.383 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.896 23.402 -21.663 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.842 24.510 -19.987 1.00 0.00 N ATOM 0 H ARG A 27 28.168 20.264 -15.819 1.00 0.00 H new ATOM 0 HA ARG A 27 25.173 20.267 -15.630 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.725 21.883 -17.297 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.746 20.716 -18.114 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.793 19.333 -18.631 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.754 20.445 -17.761 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.359 21.360 -20.164 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.816 20.550 -20.354 1.00 0.00 H new ATOM 0 HE ARG A 27 23.332 22.634 -18.520 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.405 22.593 -22.019 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.692 24.188 -22.280 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.516 24.583 -19.023 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.664 25.269 -20.645 1.00 0.00 H new ATOM 431 N CYS A 28 25.622 17.851 -15.720 1.00 0.00 N ATOM 432 CA CYS A 28 25.587 16.382 -15.892 1.00 0.00 C ATOM 433 C CYS A 28 24.475 16.080 -16.920 1.00 0.00 C ATOM 434 O CYS A 28 23.299 16.376 -16.668 1.00 0.00 O ATOM 435 CB CYS A 28 25.344 15.689 -14.551 1.00 0.00 C ATOM 436 SG CYS A 28 25.621 13.929 -14.751 1.00 0.00 S ATOM 0 H CYS A 28 24.922 18.202 -15.067 1.00 0.00 H new ATOM 0 HA CYS A 28 26.540 15.999 -16.257 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.013 16.092 -13.791 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.326 15.874 -14.210 1.00 0.00 H new ATOM 441 N GLU A 29 24.886 15.551 -18.090 1.00 0.00 N ATOM 442 CA GLU A 29 24.010 15.408 -19.291 1.00 0.00 C ATOM 443 C GLU A 29 23.245 14.076 -19.199 1.00 0.00 C ATOM 444 O GLU A 29 23.882 13.007 -19.067 1.00 0.00 O ATOM 445 CB GLU A 29 24.814 15.474 -20.624 1.00 0.00 C ATOM 446 CG GLU A 29 25.331 16.863 -21.060 1.00 0.00 C ATOM 447 CD GLU A 29 26.134 16.790 -22.352 1.00 0.00 C ATOM 448 OE1 GLU A 29 27.358 16.548 -22.287 1.00 0.00 O ATOM 449 OE2 GLU A 29 25.544 16.976 -23.438 1.00 0.00 O ATOM 450 OXT GLU A 29 21.997 14.105 -19.258 1.00 0.00 O ATOM 0 H GLU A 29 25.835 15.208 -18.238 1.00 0.00 H new ATOM 0 HA GLU A 29 23.313 16.246 -19.301 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.670 14.805 -20.537 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.182 15.082 -21.421 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.486 17.539 -21.195 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.953 17.284 -20.269 1.00 0.00 H new