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 33:sc= 0.282 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 -32:sc= 0.807 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= -0.0067 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 37:sc= 0.409 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.819 9.196 -17.994 1.00 0.00 N ATOM 2 CA SER A 1 26.101 10.431 -17.242 1.00 0.00 C ATOM 3 C SER A 1 27.510 10.950 -17.599 1.00 0.00 C ATOM 4 O SER A 1 28.484 10.193 -17.500 1.00 0.00 O ATOM 5 CB SER A 1 25.981 10.154 -15.738 1.00 0.00 C ATOM 6 OG SER A 1 26.926 9.177 -15.316 1.00 0.00 O ATOM 0 H1 SER A 1 24.869 8.850 -17.750 1.00 0.00 H new ATOM 0 H2 SER A 1 25.865 9.393 -19.014 1.00 0.00 H new ATOM 0 H3 SER A 1 26.524 8.472 -17.749 1.00 0.00 H new ATOM 0 HA SER A 1 25.377 11.200 -17.511 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.137 11.078 -15.182 1.00 0.00 H new ATOM 0 HB3 SER A 1 24.972 9.811 -15.508 1.00 0.00 H new ATOM 0 HG SER A 1 27.740 9.254 -15.857 1.00 0.00 H new ATOM 14 N LYS A 2 27.593 12.236 -18.001 1.00 0.00 N ATOM 15 CA LYS A 2 28.866 12.918 -18.389 1.00 0.00 C ATOM 16 C LYS A 2 28.862 14.359 -17.810 1.00 0.00 C ATOM 17 O LYS A 2 27.884 15.083 -18.030 1.00 0.00 O ATOM 18 CB LYS A 2 29.172 12.865 -19.919 1.00 0.00 C ATOM 19 CG LYS A 2 28.199 13.480 -20.975 1.00 0.00 C ATOM 20 CD LYS A 2 28.621 13.383 -22.463 1.00 0.00 C ATOM 21 CE LYS A 2 28.293 12.064 -23.192 1.00 0.00 C ATOM 22 NZ LYS A 2 28.723 12.124 -24.598 1.00 0.00 N ATOM 0 H LYS A 2 26.776 12.843 -18.069 1.00 0.00 H new ATOM 0 HA LYS A 2 29.697 12.365 -17.950 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.139 13.346 -20.064 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.296 11.814 -20.179 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.230 12.994 -20.866 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.057 14.533 -20.731 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.144 14.199 -23.006 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.697 13.546 -22.523 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.789 11.233 -22.690 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.221 11.873 -23.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.493 11.226 -25.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.231 12.904 -25.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.750 12.284 -24.640 1.00 0.00 H new ATOM 36 N TYR A 3 29.948 14.754 -17.101 1.00 0.00 N ATOM 37 CA TYR A 3 30.084 16.096 -16.486 1.00 0.00 C ATOM 38 C TYR A 3 30.649 17.102 -17.508 1.00 0.00 C ATOM 39 O TYR A 3 31.687 16.811 -18.110 1.00 0.00 O ATOM 40 CB TYR A 3 30.979 16.051 -15.216 1.00 0.00 C ATOM 41 CG TYR A 3 32.531 15.843 -15.295 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.090 14.699 -15.855 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.392 16.825 -14.809 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.460 14.551 -15.943 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.762 16.658 -14.873 1.00 0.00 C ATOM 46 CZ TYR A 3 35.296 15.525 -15.445 1.00 0.00 C ATOM 47 OH TYR A 3 36.655 15.369 -15.520 1.00 0.00 O ATOM 0 H TYR A 3 30.754 14.150 -16.940 1.00 0.00 H new ATOM 0 HA TYR A 3 29.090 16.425 -16.181 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.815 16.988 -14.684 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.588 15.253 -14.585 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.444 13.917 -16.226 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.984 17.727 -14.377 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.877 13.668 -16.404 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.416 17.419 -14.473 1.00 0.00 H new ATOM 0 HH TYR A 3 37.096 16.149 -15.123 1.00 0.00 H new ATOM 57 N GLU A 4 29.999 18.266 -17.615 1.00 0.00 N ATOM 58 CA GLU A 4 30.527 19.434 -18.369 1.00 0.00 C ATOM 59 C GLU A 4 30.702 20.468 -17.225 1.00 0.00 C ATOM 60 O GLU A 4 29.707 21.077 -16.818 1.00 0.00 O ATOM 61 CB GLU A 4 29.619 19.703 -19.619 1.00 0.00 C ATOM 62 CG GLU A 4 29.468 21.142 -20.166 1.00 0.00 C ATOM 63 CD GLU A 4 28.508 21.257 -21.348 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.315 20.910 -21.203 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.940 21.720 -22.425 1.00 0.00 O ATOM 0 H GLU A 4 29.090 18.436 -17.185 1.00 0.00 H new ATOM 0 HA GLU A 4 31.483 19.373 -18.889 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.996 19.084 -20.433 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.620 19.340 -19.379 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.119 21.791 -19.363 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.448 21.510 -20.470 1.00 0.00 H new ATOM 72 N TYR A 5 31.951 20.600 -16.713 1.00 0.00 N ATOM 73 CA TYR A 5 32.302 21.552 -15.630 1.00 0.00 C ATOM 74 C TYR A 5 33.204 22.586 -16.299 1.00 0.00 C ATOM 75 O TYR A 5 34.232 22.242 -16.896 1.00 0.00 O ATOM 76 CB TYR A 5 32.899 20.854 -14.358 1.00 0.00 C ATOM 77 CG TYR A 5 34.404 20.508 -14.116 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.243 20.058 -15.129 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.960 20.720 -12.854 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.603 19.925 -14.913 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.319 20.605 -12.647 1.00 0.00 C ATOM 82 CZ TYR A 5 37.141 20.205 -13.676 1.00 0.00 C ATOM 83 OH TYR A 5 38.494 20.110 -13.478 1.00 0.00 O ATOM 0 H TYR A 5 32.744 20.048 -17.040 1.00 0.00 H new ATOM 0 HA TYR A 5 31.425 22.040 -15.204 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.602 21.477 -13.515 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.362 19.910 -14.262 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.829 19.810 -16.095 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.316 20.978 -12.026 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.246 19.600 -15.718 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.738 20.829 -11.677 1.00 0.00 H new ATOM 0 HH TYR A 5 38.706 20.342 -12.550 1.00 0.00 H new ATOM 93 N THR A 6 32.736 23.834 -16.216 1.00 0.00 N ATOM 94 CA THR A 6 33.298 24.966 -16.980 1.00 0.00 C ATOM 95 C THR A 6 34.076 25.845 -15.966 1.00 0.00 C ATOM 96 O THR A 6 33.567 26.148 -14.877 1.00 0.00 O ATOM 97 CB THR A 6 32.132 25.709 -17.699 1.00 0.00 C ATOM 98 OG1 THR A 6 31.172 24.803 -18.240 1.00 0.00 O ATOM 99 CG2 THR A 6 32.597 26.540 -18.893 1.00 0.00 C ATOM 0 H THR A 6 31.953 24.095 -15.616 1.00 0.00 H new ATOM 0 HA THR A 6 33.991 24.660 -17.764 1.00 0.00 H new ATOM 0 HB THR A 6 31.709 26.342 -16.919 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.457 25.308 -18.680 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.739 27.032 -19.350 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.310 27.293 -18.557 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.075 25.889 -19.625 1.00 0.00 H new ATOM 107 N ILE A 7 35.291 26.264 -16.369 1.00 0.00 N ATOM 108 CA ILE A 7 36.272 26.879 -15.439 1.00 0.00 C ATOM 109 C ILE A 7 36.742 28.145 -16.269 1.00 0.00 C ATOM 110 O ILE A 7 37.603 27.894 -17.123 1.00 0.00 O ATOM 111 CB ILE A 7 37.370 25.843 -14.914 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.838 24.543 -14.173 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.373 26.520 -13.939 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.391 23.375 -15.041 1.00 0.00 C ATOM 0 H ILE A 7 35.621 26.190 -17.331 1.00 0.00 H new ATOM 0 HA ILE A 7 35.890 27.191 -14.467 1.00 0.00 H new ATOM 0 HB ILE A 7 37.829 25.519 -15.848 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.626 24.187 -13.510 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.998 24.835 -13.542 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.105 25.786 -13.602 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.885 27.334 -14.451 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.833 26.915 -13.078 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.053 22.557 -14.405 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.573 23.694 -15.687 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.226 23.036 -15.654 1.00 0.00 H new ATOM 140 N SER A 9 37.188 30.466 -19.214 1.00 0.00 N ATOM 141 CA SER A 9 36.753 30.410 -20.638 1.00 0.00 C ATOM 142 C SER A 9 36.828 28.980 -21.261 1.00 0.00 C ATOM 143 O SER A 9 36.604 28.851 -22.473 1.00 0.00 O ATOM 144 CB SER A 9 37.627 31.428 -21.398 1.00 0.00 C ATOM 145 OG SER A 9 37.227 31.490 -22.760 1.00 0.00 O ATOM 0 HA SER A 9 35.696 30.664 -20.712 1.00 0.00 H new ATOM 0 HB2 SER A 9 37.536 32.412 -20.939 1.00 0.00 H new ATOM 0 HB3 SER A 9 38.676 31.140 -21.331 1.00 0.00 H new ATOM 0 HG SER A 9 36.904 30.610 -23.046 1.00 0.00 H new ATOM 151 N TYR A 10 37.105 27.921 -20.457 1.00 0.00 N ATOM 152 CA TYR A 10 37.432 26.569 -20.966 1.00 0.00 C ATOM 153 C TYR A 10 36.331 25.597 -20.488 1.00 0.00 C ATOM 154 O TYR A 10 36.080 25.517 -19.277 1.00 0.00 O ATOM 155 CB TYR A 10 38.836 26.175 -20.414 1.00 0.00 C ATOM 156 CG TYR A 10 39.637 25.240 -21.339 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.487 23.861 -21.258 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.529 25.773 -22.266 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.216 23.032 -22.088 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.255 24.937 -23.091 1.00 0.00 C ATOM 161 CZ TYR A 10 41.100 23.569 -23.002 1.00 0.00 C ATOM 162 OH TYR A 10 41.821 22.743 -23.823 1.00 0.00 O ATOM 0 H TYR A 10 37.107 27.983 -19.439 1.00 0.00 H new ATOM 0 HA TYR A 10 37.468 26.536 -22.055 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.415 27.083 -20.243 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.711 25.690 -19.446 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.798 23.436 -20.543 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.653 26.843 -22.340 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.094 21.961 -22.022 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.946 25.355 -23.808 1.00 0.00 H new ATOM 0 HH TYR A 10 42.395 23.282 -24.407 1.00 0.00 H new ATOM 172 N THR A 11 35.699 24.860 -21.429 1.00 0.00 N ATOM 173 CA THR A 11 34.623 23.885 -21.127 1.00 0.00 C ATOM 174 C THR A 11 35.336 22.509 -21.067 1.00 0.00 C ATOM 175 O THR A 11 35.882 22.050 -22.080 1.00 0.00 O ATOM 176 CB THR A 11 33.518 23.965 -22.224 1.00 0.00 C ATOM 177 OG1 THR A 11 33.191 25.317 -22.534 1.00 0.00 O ATOM 178 CG2 THR A 11 32.182 23.293 -21.858 1.00 0.00 C ATOM 0 H THR A 11 35.920 24.924 -22.423 1.00 0.00 H new ATOM 0 HA THR A 11 34.107 24.078 -20.187 1.00 0.00 H new ATOM 0 HB THR A 11 33.968 23.432 -23.062 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.497 25.335 -23.226 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.481 23.403 -22.685 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.349 22.234 -21.663 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.769 23.766 -20.967 1.00 0.00 H new ATOM 186 N PHE A 12 35.315 21.907 -19.869 1.00 0.00 N ATOM 187 CA PHE A 12 35.954 20.583 -19.626 1.00 0.00 C ATOM 188 C PHE A 12 34.780 19.576 -19.548 1.00 0.00 C ATOM 189 O PHE A 12 33.959 19.667 -18.624 1.00 0.00 O ATOM 190 CB PHE A 12 36.811 20.588 -18.342 1.00 0.00 C ATOM 191 CG PHE A 12 38.108 21.429 -18.359 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.069 22.771 -17.994 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.339 20.845 -18.635 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.236 23.496 -17.863 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.503 21.581 -18.518 1.00 0.00 C ATOM 196 CZ PHE A 12 40.452 22.903 -18.123 1.00 0.00 C ATOM 0 H PHE A 12 34.865 22.307 -19.046 1.00 0.00 H new ATOM 0 HA PHE A 12 36.652 20.316 -20.420 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.188 20.945 -17.522 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.080 19.557 -18.112 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.118 23.249 -17.812 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.386 19.811 -18.942 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.196 24.531 -17.556 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.455 21.121 -18.736 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.364 23.471 -18.018 1.00 0.00 H new ATOM 206 N ARG A 13 34.686 18.660 -20.538 1.00 0.00 N ATOM 207 CA ARG A 13 33.498 17.772 -20.724 1.00 0.00 C ATOM 208 C ARG A 13 34.039 16.311 -20.792 1.00 0.00 C ATOM 209 O ARG A 13 34.817 16.012 -21.707 1.00 0.00 O ATOM 210 CB ARG A 13 32.598 18.101 -21.963 1.00 0.00 C ATOM 211 CG ARG A 13 32.223 19.548 -22.390 1.00 0.00 C ATOM 212 CD ARG A 13 31.342 19.620 -23.659 1.00 0.00 C ATOM 213 NE ARG A 13 31.174 21.013 -24.140 1.00 0.00 N ATOM 214 CZ ARG A 13 30.667 21.395 -25.341 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.227 20.578 -26.310 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.602 22.692 -25.577 1.00 0.00 N ATOM 0 H ARG A 13 35.421 18.510 -21.229 1.00 0.00 H new ATOM 0 HA ARG A 13 32.825 17.930 -19.881 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.083 17.642 -22.825 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.657 17.573 -21.808 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.698 20.034 -21.568 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.138 20.114 -22.563 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.791 19.016 -24.447 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.364 19.189 -23.446 1.00 0.00 H new ATOM 0 HE ARG A 13 31.468 21.757 -23.507 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.256 19.567 -26.177 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.863 20.968 -27.179 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.925 23.355 -24.873 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.229 23.031 -26.464 1.00 0.00 H new ATOM 230 N GLY A 14 33.622 15.436 -19.847 1.00 0.00 N ATOM 231 CA GLY A 14 34.043 14.007 -19.809 1.00 0.00 C ATOM 232 C GLY A 14 33.161 13.051 -18.912 1.00 0.00 C ATOM 233 O GLY A 14 32.066 13.521 -18.586 1.00 0.00 O ATOM 0 H GLY A 14 32.988 15.694 -19.091 1.00 0.00 H new ATOM 0 HA2 GLY A 14 34.041 13.621 -20.828 1.00 0.00 H new ATOM 0 HA3 GLY A 14 35.072 13.961 -19.452 1.00 0.00 H new ATOM 237 N PRO A 15 33.497 11.769 -18.481 1.00 0.00 N ATOM 238 CA PRO A 15 32.569 10.923 -17.666 1.00 0.00 C ATOM 239 C PRO A 15 32.670 11.175 -16.120 1.00 0.00 C ATOM 240 O PRO A 15 33.678 11.712 -15.644 1.00 0.00 O ATOM 241 CB PRO A 15 32.953 9.504 -18.124 1.00 0.00 C ATOM 242 CG PRO A 15 34.449 9.552 -18.394 1.00 0.00 C ATOM 243 CD PRO A 15 34.664 10.961 -18.945 1.00 0.00 C ATOM 0 HA PRO A 15 31.514 11.144 -17.828 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.717 8.767 -17.356 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.402 9.219 -19.020 1.00 0.00 H new ATOM 0 HG2 PRO A 15 35.027 9.383 -17.485 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.753 8.789 -19.111 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.600 11.383 -18.580 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.722 10.949 -20.033 1.00 0.00 H new ATOM 251 N GLY A 16 31.627 10.752 -15.371 1.00 0.00 N ATOM 252 CA GLY A 16 31.575 10.842 -13.896 1.00 0.00 C ATOM 253 C GLY A 16 30.989 12.194 -13.472 1.00 0.00 C ATOM 254 O GLY A 16 31.599 13.216 -13.796 1.00 0.00 O ATOM 0 H GLY A 16 30.790 10.335 -15.778 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.966 10.031 -13.495 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.576 10.724 -13.481 1.00 0.00 H new ATOM 258 N CYS A 17 29.838 12.176 -12.771 1.00 0.00 N ATOM 259 CA CYS A 17 29.133 13.412 -12.328 1.00 0.00 C ATOM 260 C CYS A 17 29.396 13.760 -10.802 1.00 0.00 C ATOM 261 O CYS A 17 28.521 13.425 -9.988 1.00 0.00 O ATOM 262 CB CYS A 17 27.650 13.337 -12.736 1.00 0.00 C ATOM 263 SG CYS A 17 27.449 13.307 -14.518 1.00 0.00 S ATOM 0 H CYS A 17 29.367 11.315 -12.494 1.00 0.00 H new ATOM 0 HA CYS A 17 29.556 14.271 -12.849 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.199 12.443 -12.304 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.116 14.194 -12.325 1.00 0.00 H new ATOM 268 N PRO A 18 30.502 14.469 -10.351 1.00 0.00 N ATOM 269 CA PRO A 18 30.618 15.004 -8.963 1.00 0.00 C ATOM 270 C PRO A 18 29.874 16.377 -8.772 1.00 0.00 C ATOM 271 O PRO A 18 29.373 16.952 -9.747 1.00 0.00 O ATOM 272 CB PRO A 18 32.157 15.044 -8.809 1.00 0.00 C ATOM 273 CG PRO A 18 32.746 15.364 -10.183 1.00 0.00 C ATOM 274 CD PRO A 18 31.739 14.736 -11.138 1.00 0.00 C ATOM 0 HA PRO A 18 30.132 14.413 -8.187 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.450 15.800 -8.080 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.531 14.087 -8.444 1.00 0.00 H new ATOM 0 HG2 PRO A 18 32.839 16.438 -10.343 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.741 14.936 -10.306 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.529 15.406 -11.972 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.133 13.813 -11.562 1.00 0.00 H new ATOM 282 N THR A 19 29.812 16.879 -7.517 1.00 0.00 N ATOM 283 CA THR A 19 29.381 18.285 -7.205 1.00 0.00 C ATOM 284 C THR A 19 30.650 19.199 -7.073 1.00 0.00 C ATOM 285 O THR A 19 31.764 18.720 -6.818 1.00 0.00 O ATOM 286 CB THR A 19 28.315 18.386 -6.071 1.00 0.00 C ATOM 287 OG1 THR A 19 27.956 19.755 -5.950 1.00 0.00 O ATOM 288 CG2 THR A 19 28.655 17.891 -4.656 1.00 0.00 C ATOM 0 H THR A 19 30.055 16.335 -6.689 1.00 0.00 H new ATOM 0 HA THR A 19 28.810 18.685 -8.043 1.00 0.00 H new ATOM 0 HB THR A 19 27.538 17.698 -6.403 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.283 19.856 -5.244 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.796 18.040 -4.002 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.904 16.830 -4.692 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.507 18.451 -4.270 1.00 0.00 H new ATOM 296 N VAL A 20 30.450 20.522 -7.269 1.00 0.00 N ATOM 297 CA VAL A 20 31.558 21.525 -7.483 1.00 0.00 C ATOM 298 C VAL A 20 31.483 22.726 -6.468 1.00 0.00 C ATOM 299 O VAL A 20 30.417 23.027 -5.917 1.00 0.00 O ATOM 300 CB VAL A 20 31.677 21.990 -9.006 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.269 20.919 -9.952 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.428 22.655 -9.651 1.00 0.00 C ATOM 0 H VAL A 20 29.520 20.941 -7.286 1.00 0.00 H new ATOM 0 HA VAL A 20 32.493 21.010 -7.262 1.00 0.00 H new ATOM 0 HB VAL A 20 32.398 22.800 -8.900 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.315 21.315 -10.966 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.273 20.655 -9.619 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.637 20.031 -9.938 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.650 22.920 -10.685 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.591 21.957 -9.627 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.166 23.555 -9.094 1.00 0.00 H new ATOM 312 N LYS A 21 32.640 23.405 -6.283 1.00 0.00 N ATOM 313 CA LYS A 21 32.838 24.567 -5.393 1.00 0.00 C ATOM 314 C LYS A 21 32.106 25.934 -5.783 1.00 0.00 C ATOM 315 O LYS A 21 31.410 25.885 -6.806 1.00 0.00 O ATOM 316 CB LYS A 21 34.385 24.614 -5.259 1.00 0.00 C ATOM 317 CG LYS A 21 35.266 25.204 -6.413 1.00 0.00 C ATOM 318 CD LYS A 21 36.752 24.977 -6.142 1.00 0.00 C ATOM 319 CE LYS A 21 37.750 25.527 -7.180 1.00 0.00 C ATOM 320 NZ LYS A 21 38.004 26.976 -7.045 1.00 0.00 N ATOM 0 H LYS A 21 33.496 23.144 -6.772 1.00 0.00 H new ATOM 0 HA LYS A 21 32.330 24.443 -4.437 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.613 25.183 -4.358 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.724 23.593 -5.085 1.00 0.00 H new ATOM 0 HG2 LYS A 21 34.991 24.738 -7.359 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.071 26.272 -6.514 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.991 25.421 -5.176 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.918 23.904 -6.049 1.00 0.00 H new ATOM 0 HE2 LYS A 21 38.694 24.991 -7.084 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.369 25.325 -8.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.683 27.279 -7.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.112 27.497 -7.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.396 27.173 -6.102 1.00 0.00 H new ATOM 334 N PRO A 22 32.238 27.150 -5.103 1.00 0.00 N ATOM 335 CA PRO A 22 31.664 28.437 -5.585 1.00 0.00 C ATOM 336 C PRO A 22 32.534 29.037 -6.730 1.00 0.00 C ATOM 337 O PRO A 22 33.743 29.202 -6.526 1.00 0.00 O ATOM 338 CB PRO A 22 31.642 29.331 -4.322 1.00 0.00 C ATOM 339 CG PRO A 22 32.002 28.425 -3.147 1.00 0.00 C ATOM 340 CD PRO A 22 32.875 27.351 -3.776 1.00 0.00 C ATOM 0 HA PRO A 22 30.669 28.331 -6.018 1.00 0.00 H new ATOM 0 HB2 PRO A 22 32.355 30.150 -4.414 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.658 29.779 -4.180 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.536 28.971 -2.369 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.113 27.998 -2.683 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.912 27.675 -3.869 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.879 26.435 -3.185 1.00 0.00 H new ATOM 358 N VAL A 24 32.794 27.449 -10.171 1.00 0.00 N ATOM 359 CA VAL A 24 32.565 26.334 -11.146 1.00 0.00 C ATOM 360 C VAL A 24 31.101 25.810 -10.889 1.00 0.00 C ATOM 361 O VAL A 24 30.672 25.703 -9.731 1.00 0.00 O ATOM 362 CB VAL A 24 33.668 25.197 -11.025 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.553 24.077 -12.110 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.168 25.641 -10.990 1.00 0.00 C ATOM 0 HA VAL A 24 32.660 26.685 -12.174 1.00 0.00 H new ATOM 0 HB VAL A 24 33.415 24.822 -10.033 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.342 23.340 -11.957 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.581 23.590 -12.029 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.656 24.519 -13.101 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.806 24.761 -10.906 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.410 26.178 -11.907 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.334 26.293 -10.133 1.00 0.00 H new ATOM 374 N THR A 25 30.376 25.479 -11.980 1.00 0.00 N ATOM 375 CA THR A 25 28.982 25.013 -11.944 1.00 0.00 C ATOM 376 C THR A 25 28.922 23.948 -13.075 1.00 0.00 C ATOM 377 O THR A 25 28.896 24.247 -14.276 1.00 0.00 O ATOM 378 CB THR A 25 27.944 26.134 -12.192 1.00 0.00 C ATOM 379 OG1 THR A 25 28.278 26.872 -13.362 1.00 0.00 O ATOM 380 CG2 THR A 25 27.672 27.121 -11.040 1.00 0.00 C ATOM 0 H THR A 25 30.755 25.531 -12.926 1.00 0.00 H new ATOM 0 HA THR A 25 28.724 24.628 -10.958 1.00 0.00 H new ATOM 0 HB THR A 25 27.013 25.578 -12.301 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.640 26.264 -14.040 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.925 27.850 -11.354 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.303 26.574 -10.172 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.595 27.637 -10.778 1.00 0.00 H new ATOM 388 N ILE A 26 28.823 22.703 -12.608 1.00 0.00 N ATOM 389 CA ILE A 26 28.757 21.450 -13.403 1.00 0.00 C ATOM 390 C ILE A 26 27.388 21.278 -14.158 1.00 0.00 C ATOM 391 O ILE A 26 26.390 21.918 -13.803 1.00 0.00 O ATOM 392 CB ILE A 26 29.207 20.297 -12.383 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.906 19.072 -13.086 1.00 0.00 C ATOM 394 CG2 ILE A 26 28.110 19.763 -11.377 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.081 18.469 -12.279 1.00 0.00 C ATOM 0 H ILE A 26 28.783 22.518 -11.606 1.00 0.00 H new ATOM 0 HA ILE A 26 29.432 21.431 -14.259 1.00 0.00 H new ATOM 0 HB ILE A 26 29.932 20.838 -11.774 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.163 18.294 -13.262 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.274 19.388 -14.062 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.543 18.988 -10.745 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.757 20.585 -10.754 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.273 19.348 -11.938 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.509 17.631 -12.830 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.846 19.230 -12.126 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.717 18.120 -11.313 1.00 0.00 H new ATOM 407 N ARG A 27 27.380 20.394 -15.176 1.00 0.00 N ATOM 408 CA ARG A 27 26.164 19.911 -15.860 1.00 0.00 C ATOM 409 C ARG A 27 26.497 18.432 -16.109 1.00 0.00 C ATOM 410 O ARG A 27 27.434 18.064 -16.816 1.00 0.00 O ATOM 411 CB ARG A 27 25.882 20.672 -17.163 1.00 0.00 C ATOM 412 CG ARG A 27 24.659 20.293 -18.010 1.00 0.00 C ATOM 413 CD ARG A 27 24.389 21.135 -19.271 1.00 0.00 C ATOM 414 NE ARG A 27 23.708 22.429 -18.980 1.00 0.00 N ATOM 415 CZ ARG A 27 23.613 23.494 -19.817 1.00 0.00 C ATOM 416 NH1 ARG A 27 24.117 23.573 -21.057 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.964 24.552 -19.367 1.00 0.00 N ATOM 0 H ARG A 27 28.236 19.988 -15.553 1.00 0.00 H new ATOM 0 HA ARG A 27 25.254 20.059 -15.278 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.790 21.728 -16.911 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.763 20.571 -17.797 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.769 19.252 -18.316 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.777 20.347 -17.372 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.334 21.335 -19.775 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.775 20.556 -19.962 1.00 0.00 H new ATOM 0 HE ARG A 27 23.271 22.523 -18.063 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.628 22.783 -21.451 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.990 24.423 -21.606 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.562 24.543 -18.430 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.865 25.378 -19.957 1.00 0.00 H new ATOM 431 N CYS A 28 25.612 17.633 -15.558 1.00 0.00 N ATOM 432 CA CYS A 28 25.555 16.177 -15.823 1.00 0.00 C ATOM 433 C CYS A 28 24.474 15.953 -16.902 1.00 0.00 C ATOM 434 O CYS A 28 23.297 16.262 -16.674 1.00 0.00 O ATOM 435 CB CYS A 28 25.256 15.402 -14.540 1.00 0.00 C ATOM 436 SG CYS A 28 25.515 13.652 -14.843 1.00 0.00 S ATOM 0 H CYS A 28 24.898 17.958 -14.906 1.00 0.00 H new ATOM 0 HA CYS A 28 26.516 15.806 -16.181 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.904 15.745 -13.733 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.229 15.581 -14.222 1.00 0.00 H new ATOM 441 N GLU A 29 24.912 15.474 -18.085 1.00 0.00 N ATOM 442 CA GLU A 29 24.071 15.407 -19.316 1.00 0.00 C ATOM 443 C GLU A 29 23.331 14.059 -19.333 1.00 0.00 C ATOM 444 O GLU A 29 22.084 14.070 -19.407 1.00 0.00 O ATOM 445 CB GLU A 29 24.903 15.585 -20.619 1.00 0.00 C ATOM 446 CG GLU A 29 25.413 17.009 -20.932 1.00 0.00 C ATOM 447 CD GLU A 29 26.242 17.049 -22.209 1.00 0.00 C ATOM 448 OE1 GLU A 29 25.651 17.123 -23.308 1.00 0.00 O ATOM 449 OE2 GLU A 29 27.488 17.007 -22.119 1.00 0.00 O ATOM 450 OXT GLU A 29 23.986 12.994 -19.274 1.00 0.00 O ATOM 0 H GLU A 29 25.859 15.120 -18.222 1.00 0.00 H new ATOM 0 HA GLU A 29 23.360 16.233 -19.289 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.765 14.920 -20.565 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.294 15.250 -21.459 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.564 17.685 -21.030 1.00 0.00 H new ATOM 0 HG3 GLU A 29 26.014 17.371 -20.098 1.00 0.00 H new