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 -34:sc= 0.799 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= 0.0346 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 40:sc= 0.401 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.879 9.321 -18.162 1.00 0.00 N ATOM 2 CA SER A 1 26.150 10.555 -17.400 1.00 0.00 C ATOM 3 C SER A 1 27.536 11.107 -17.794 1.00 0.00 C ATOM 4 O SER A 1 28.528 10.366 -17.764 1.00 0.00 O ATOM 5 CB SER A 1 26.107 10.251 -15.898 1.00 0.00 C ATOM 6 OG SER A 1 24.811 9.811 -15.516 1.00 0.00 O ATOM 0 H1 SER A 1 24.945 8.948 -17.897 1.00 0.00 H new ATOM 0 H2 SER A 1 25.892 9.532 -19.180 1.00 0.00 H new ATOM 0 H3 SER A 1 26.609 8.612 -17.946 1.00 0.00 H new ATOM 0 HA SER A 1 25.391 11.303 -17.630 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.844 9.485 -15.655 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.376 11.143 -15.333 1.00 0.00 H new ATOM 0 HG SER A 1 24.801 9.619 -14.555 1.00 0.00 H new ATOM 14 N LYS A 2 27.581 12.410 -18.145 1.00 0.00 N ATOM 15 CA LYS A 2 28.825 13.131 -18.552 1.00 0.00 C ATOM 16 C LYS A 2 28.807 14.552 -17.929 1.00 0.00 C ATOM 17 O LYS A 2 27.827 15.278 -18.133 1.00 0.00 O ATOM 18 CB LYS A 2 29.090 13.142 -20.089 1.00 0.00 C ATOM 19 CG LYS A 2 28.064 13.755 -21.097 1.00 0.00 C ATOM 20 CD LYS A 2 28.455 13.739 -22.596 1.00 0.00 C ATOM 21 CE LYS A 2 28.169 12.436 -23.373 1.00 0.00 C ATOM 22 NZ LYS A 2 28.563 12.573 -24.784 1.00 0.00 N ATOM 0 H LYS A 2 26.752 13.004 -18.157 1.00 0.00 H new ATOM 0 HA LYS A 2 29.676 12.575 -18.159 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.034 13.665 -20.243 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.247 12.106 -20.389 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.121 13.220 -20.987 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.880 14.789 -20.806 1.00 0.00 H new ATOM 0 HD2 LYS A 2 27.930 14.554 -23.093 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.521 13.954 -22.672 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.713 11.609 -22.917 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.108 12.194 -23.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.362 11.686 -25.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.025 13.349 -25.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.580 12.781 -24.842 1.00 0.00 H new ATOM 36 N TYR A 3 29.894 14.929 -17.215 1.00 0.00 N ATOM 37 CA TYR A 3 30.041 16.260 -16.578 1.00 0.00 C ATOM 38 C TYR A 3 30.651 17.263 -17.580 1.00 0.00 C ATOM 39 O TYR A 3 31.721 16.973 -18.125 1.00 0.00 O ATOM 40 CB TYR A 3 30.910 16.165 -15.288 1.00 0.00 C ATOM 41 CG TYR A 3 32.464 15.957 -15.349 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.034 14.847 -15.967 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.319 16.911 -14.800 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.406 14.707 -16.046 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.689 16.751 -14.857 1.00 0.00 C ATOM 46 CZ TYR A 3 35.234 15.653 -15.485 1.00 0.00 C ATOM 47 OH TYR A 3 36.594 15.502 -15.550 1.00 0.00 O ATOM 0 H TYR A 3 30.696 14.317 -17.064 1.00 0.00 H new ATOM 0 HA TYR A 3 29.053 16.617 -16.288 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.737 17.081 -14.724 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.505 15.344 -14.696 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.395 14.086 -16.390 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.904 17.787 -14.324 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.831 13.852 -16.550 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.336 17.490 -14.407 1.00 0.00 H new ATOM 0 HH TYR A 3 37.029 16.260 -15.106 1.00 0.00 H new ATOM 57 N GLU A 4 30.000 18.421 -17.744 1.00 0.00 N ATOM 58 CA GLU A 4 30.573 19.586 -18.470 1.00 0.00 C ATOM 59 C GLU A 4 30.751 20.595 -17.303 1.00 0.00 C ATOM 60 O GLU A 4 29.762 21.222 -16.911 1.00 0.00 O ATOM 61 CB GLU A 4 29.699 19.920 -19.729 1.00 0.00 C ATOM 62 CG GLU A 4 29.633 21.380 -20.244 1.00 0.00 C ATOM 63 CD GLU A 4 28.713 21.583 -21.444 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.502 21.282 -21.346 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.196 22.068 -22.489 1.00 0.00 O ATOM 0 H GLU A 4 29.061 18.588 -17.382 1.00 0.00 H new ATOM 0 HA GLU A 4 31.534 19.494 -18.977 1.00 0.00 H new ATOM 0 HB2 GLU A 4 30.058 19.299 -20.550 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.679 19.603 -19.512 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.298 22.024 -19.431 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.638 21.703 -20.513 1.00 0.00 H new ATOM 72 N TYR A 5 31.989 20.693 -16.758 1.00 0.00 N ATOM 73 CA TYR A 5 32.331 21.634 -15.662 1.00 0.00 C ATOM 74 C TYR A 5 33.243 22.668 -16.319 1.00 0.00 C ATOM 75 O TYR A 5 34.280 22.321 -16.897 1.00 0.00 O ATOM 76 CB TYR A 5 32.906 20.925 -14.386 1.00 0.00 C ATOM 77 CG TYR A 5 34.408 20.583 -14.124 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.257 20.123 -15.124 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.952 20.809 -12.858 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.615 19.999 -14.896 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.310 20.698 -12.638 1.00 0.00 C ATOM 82 CZ TYR A 5 37.142 20.292 -13.657 1.00 0.00 C ATOM 83 OH TYR A 5 38.493 20.201 -13.446 1.00 0.00 O ATOM 0 H TYR A 5 32.777 20.123 -17.065 1.00 0.00 H new ATOM 0 HA TYR A 5 31.454 22.123 -15.237 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.592 21.539 -13.542 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.371 19.979 -14.309 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.851 19.860 -16.090 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.300 21.075 -12.039 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.266 19.671 -15.693 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.720 20.930 -11.666 1.00 0.00 H new ATOM 0 HH TYR A 5 38.696 20.443 -12.518 1.00 0.00 H new ATOM 93 N THR A 6 32.772 23.917 -16.257 1.00 0.00 N ATOM 94 CA THR A 6 33.348 25.043 -17.019 1.00 0.00 C ATOM 95 C THR A 6 34.107 25.926 -15.995 1.00 0.00 C ATOM 96 O THR A 6 33.575 26.240 -14.921 1.00 0.00 O ATOM 97 CB THR A 6 32.193 25.781 -17.761 1.00 0.00 C ATOM 98 OG1 THR A 6 31.238 24.872 -18.307 1.00 0.00 O ATOM 99 CG2 THR A 6 32.676 26.598 -18.957 1.00 0.00 C ATOM 0 H THR A 6 31.977 24.183 -15.676 1.00 0.00 H new ATOM 0 HA THR A 6 34.054 24.734 -17.790 1.00 0.00 H new ATOM 0 HB THR A 6 31.761 26.422 -16.993 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.530 25.375 -18.762 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.825 27.087 -19.431 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.387 27.352 -18.619 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.162 25.938 -19.676 1.00 0.00 H new ATOM 107 N ILE A 7 35.333 26.335 -16.372 1.00 0.00 N ATOM 108 CA ILE A 7 36.293 26.954 -15.423 1.00 0.00 C ATOM 109 C ILE A 7 36.785 28.213 -16.250 1.00 0.00 C ATOM 110 O ILE A 7 37.668 27.956 -17.079 1.00 0.00 O ATOM 111 CB ILE A 7 37.378 25.921 -14.863 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.828 24.623 -14.133 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.350 26.605 -13.861 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.395 23.452 -15.004 1.00 0.00 C ATOM 0 H ILE A 7 35.687 26.250 -17.325 1.00 0.00 H new ATOM 0 HA ILE A 7 35.887 27.272 -14.462 1.00 0.00 H new ATOM 0 HB ILE A 7 37.865 25.594 -15.782 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.602 24.267 -13.453 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.976 24.918 -13.520 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.074 25.874 -13.500 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.875 27.419 -14.361 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.784 27.002 -13.018 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.043 22.638 -14.370 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.590 23.770 -15.667 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.241 23.109 -15.599 1.00 0.00 H new ATOM 140 N SER A 9 37.296 30.496 -19.200 1.00 0.00 N ATOM 141 CA SER A 9 36.893 30.429 -20.633 1.00 0.00 C ATOM 142 C SER A 9 36.982 28.995 -21.242 1.00 0.00 C ATOM 143 O SER A 9 36.769 28.855 -22.454 1.00 0.00 O ATOM 144 CB SER A 9 37.783 31.440 -21.382 1.00 0.00 C ATOM 145 OG SER A 9 37.413 31.491 -22.753 1.00 0.00 O ATOM 0 HA SER A 9 35.838 30.683 -20.733 1.00 0.00 H new ATOM 0 HB2 SER A 9 37.683 32.428 -20.933 1.00 0.00 H new ATOM 0 HB3 SER A 9 38.830 31.153 -21.290 1.00 0.00 H new ATOM 0 HG SER A 9 37.122 30.603 -23.046 1.00 0.00 H new ATOM 151 N TYR A 10 37.263 27.944 -20.428 1.00 0.00 N ATOM 152 CA TYR A 10 37.604 26.591 -20.925 1.00 0.00 C ATOM 153 C TYR A 10 36.481 25.624 -20.489 1.00 0.00 C ATOM 154 O TYR A 10 36.187 25.540 -19.289 1.00 0.00 O ATOM 155 CB TYR A 10 38.985 26.193 -20.324 1.00 0.00 C ATOM 156 CG TYR A 10 39.812 25.249 -21.217 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.649 23.871 -21.139 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.741 25.773 -22.112 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.401 23.034 -21.940 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.490 24.929 -22.909 1.00 0.00 C ATOM 161 CZ TYR A 10 41.321 23.562 -22.823 1.00 0.00 C ATOM 162 OH TYR A 10 42.064 22.729 -23.616 1.00 0.00 O ATOM 0 H TYR A 10 37.259 28.014 -19.410 1.00 0.00 H new ATOM 0 HA TYR A 10 37.681 26.556 -22.012 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.563 27.098 -20.138 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.824 25.714 -19.358 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.931 23.453 -20.449 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.876 26.842 -22.183 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.269 21.964 -21.875 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.210 25.340 -23.601 1.00 0.00 H new ATOM 0 HH TYR A 10 42.662 23.262 -24.180 1.00 0.00 H new ATOM 172 N THR A 11 35.877 24.898 -21.457 1.00 0.00 N ATOM 173 CA THR A 11 34.766 23.948 -21.205 1.00 0.00 C ATOM 174 C THR A 11 35.448 22.557 -21.114 1.00 0.00 C ATOM 175 O THR A 11 36.003 22.077 -22.112 1.00 0.00 O ATOM 176 CB THR A 11 33.713 24.059 -22.352 1.00 0.00 C ATOM 177 OG1 THR A 11 33.437 25.420 -22.675 1.00 0.00 O ATOM 178 CG2 THR A 11 32.341 23.423 -22.059 1.00 0.00 C ATOM 0 H THR A 11 36.146 24.954 -22.439 1.00 0.00 H new ATOM 0 HA THR A 11 34.210 24.148 -20.289 1.00 0.00 H new ATOM 0 HB THR A 11 34.190 23.511 -23.165 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.776 25.457 -23.397 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.687 23.557 -22.920 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.468 22.359 -21.862 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.896 23.903 -21.187 1.00 0.00 H new ATOM 186 N PHE A 12 35.406 21.969 -19.907 1.00 0.00 N ATOM 187 CA PHE A 12 36.021 20.635 -19.643 1.00 0.00 C ATOM 188 C PHE A 12 34.832 19.645 -19.590 1.00 0.00 C ATOM 189 O PHE A 12 33.975 19.772 -18.704 1.00 0.00 O ATOM 190 CB PHE A 12 36.842 20.625 -18.336 1.00 0.00 C ATOM 191 CG PHE A 12 38.142 21.461 -18.304 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.097 22.800 -17.929 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.379 20.874 -18.545 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.262 23.519 -17.755 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.541 21.604 -18.385 1.00 0.00 C ATOM 196 CZ PHE A 12 40.484 22.922 -17.981 1.00 0.00 C ATOM 0 H PHE A 12 34.956 22.387 -19.093 1.00 0.00 H new ATOM 0 HA PHE A 12 36.736 20.362 -20.419 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.197 20.976 -17.531 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.101 19.591 -18.109 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.143 23.281 -17.773 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.432 19.842 -18.859 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.216 24.551 -17.441 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.498 21.141 -18.577 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.395 23.485 -17.842 1.00 0.00 H new ATOM 206 N ARG A 13 34.771 18.696 -20.552 1.00 0.00 N ATOM 207 CA ARG A 13 33.568 17.836 -20.770 1.00 0.00 C ATOM 208 C ARG A 13 34.055 16.360 -20.857 1.00 0.00 C ATOM 209 O ARG A 13 34.855 16.056 -21.751 1.00 0.00 O ATOM 210 CB ARG A 13 32.704 18.217 -22.019 1.00 0.00 C ATOM 211 CG ARG A 13 32.359 19.689 -22.377 1.00 0.00 C ATOM 212 CD ARG A 13 31.539 19.921 -23.667 1.00 0.00 C ATOM 213 NE ARG A 13 30.105 19.521 -23.579 1.00 0.00 N ATOM 214 CZ ARG A 13 29.166 19.669 -24.549 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.362 20.205 -25.763 1.00 0.00 N ATOM 216 NH2 ARG A 13 27.947 19.247 -24.272 1.00 0.00 N ATOM 0 H ARG A 13 35.539 18.500 -21.195 1.00 0.00 H new ATOM 0 HA ARG A 13 32.894 17.990 -19.927 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.209 17.795 -22.888 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.755 17.691 -21.914 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.807 20.121 -21.542 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.293 20.245 -22.464 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.591 20.978 -23.928 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.006 19.368 -24.482 1.00 0.00 H new ATOM 0 HE ARG A 13 29.799 19.094 -22.704 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.286 20.547 -26.026 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.587 20.271 -26.423 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.745 18.832 -23.362 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.206 19.336 -24.967 1.00 0.00 H new ATOM 230 N GLY A 14 33.570 15.480 -19.952 1.00 0.00 N ATOM 231 CA GLY A 14 33.919 14.032 -19.951 1.00 0.00 C ATOM 232 C GLY A 14 33.048 13.115 -19.006 1.00 0.00 C ATOM 233 O GLY A 14 31.947 13.591 -18.707 1.00 0.00 O ATOM 0 H GLY A 14 32.929 15.746 -19.204 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.833 13.656 -20.971 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.965 13.930 -19.661 1.00 0.00 H new ATOM 237 N PRO A 15 33.401 11.864 -18.502 1.00 0.00 N ATOM 238 CA PRO A 15 32.494 11.060 -17.622 1.00 0.00 C ATOM 239 C PRO A 15 32.653 11.356 -16.088 1.00 0.00 C ATOM 240 O PRO A 15 33.692 11.878 -15.666 1.00 0.00 O ATOM 241 CB PRO A 15 32.856 9.626 -18.048 1.00 0.00 C ATOM 242 CG PRO A 15 34.347 9.648 -18.348 1.00 0.00 C ATOM 243 CD PRO A 15 34.572 11.043 -18.934 1.00 0.00 C ATOM 0 HA PRO A 15 31.436 11.292 -17.748 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.627 8.913 -17.256 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.285 9.323 -18.925 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.940 9.490 -17.447 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.626 8.866 -19.054 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.505 11.473 -18.571 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.641 11.003 -20.021 1.00 0.00 H new ATOM 251 N GLY A 16 31.632 10.974 -15.289 1.00 0.00 N ATOM 252 CA GLY A 16 31.652 11.073 -13.813 1.00 0.00 C ATOM 253 C GLY A 16 31.144 12.448 -13.366 1.00 0.00 C ATOM 254 O GLY A 16 31.786 13.442 -13.712 1.00 0.00 O ATOM 0 H GLY A 16 30.763 10.585 -15.654 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.030 10.290 -13.381 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.666 10.915 -13.445 1.00 0.00 H new ATOM 258 N CYS A 17 30.020 12.480 -12.624 1.00 0.00 N ATOM 259 CA CYS A 17 29.386 13.746 -12.156 1.00 0.00 C ATOM 260 C CYS A 17 29.733 14.046 -10.636 1.00 0.00 C ATOM 261 O CYS A 17 28.890 13.703 -9.794 1.00 0.00 O ATOM 262 CB CYS A 17 27.888 13.757 -12.523 1.00 0.00 C ATOM 263 SG CYS A 17 27.634 13.641 -14.301 1.00 0.00 S ATOM 0 H CYS A 17 29.522 11.640 -12.329 1.00 0.00 H new ATOM 0 HA CYS A 17 29.813 14.598 -12.685 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.387 12.924 -12.029 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.429 14.672 -12.149 1.00 0.00 H new ATOM 268 N PRO A 18 30.881 14.711 -10.218 1.00 0.00 N ATOM 269 CA PRO A 18 31.106 15.156 -8.811 1.00 0.00 C ATOM 270 C PRO A 18 30.424 16.532 -8.465 1.00 0.00 C ATOM 271 O PRO A 18 29.854 17.188 -9.346 1.00 0.00 O ATOM 272 CB PRO A 18 32.654 15.129 -8.757 1.00 0.00 C ATOM 273 CG PRO A 18 33.159 15.533 -10.141 1.00 0.00 C ATOM 274 CD PRO A 18 32.081 14.977 -11.060 1.00 0.00 C ATOM 0 HA PRO A 18 30.643 14.534 -8.045 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.025 15.816 -7.996 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.013 14.135 -8.491 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.257 16.614 -10.238 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.137 15.104 -10.357 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.846 15.688 -11.852 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.422 14.062 -11.544 1.00 0.00 H new ATOM 282 N THR A 19 30.522 16.954 -7.179 1.00 0.00 N ATOM 283 CA THR A 19 30.162 18.324 -6.703 1.00 0.00 C ATOM 284 C THR A 19 31.232 19.385 -7.115 1.00 0.00 C ATOM 285 O THR A 19 32.392 19.025 -7.362 1.00 0.00 O ATOM 286 CB THR A 19 29.948 18.318 -5.153 1.00 0.00 C ATOM 287 OG1 THR A 19 30.851 17.459 -4.461 1.00 0.00 O ATOM 288 CG2 THR A 19 28.521 18.033 -4.713 1.00 0.00 C ATOM 0 H THR A 19 30.857 16.348 -6.430 1.00 0.00 H new ATOM 0 HA THR A 19 29.228 18.610 -7.186 1.00 0.00 H new ATOM 0 HB THR A 19 30.169 19.347 -4.871 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.669 17.500 -3.499 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.466 18.048 -3.625 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.856 18.794 -5.121 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.217 17.052 -5.078 1.00 0.00 H new ATOM 296 N VAL A 20 30.824 20.687 -7.159 1.00 0.00 N ATOM 297 CA VAL A 20 31.725 21.808 -7.570 1.00 0.00 C ATOM 298 C VAL A 20 31.595 23.056 -6.618 1.00 0.00 C ATOM 299 O VAL A 20 30.562 23.260 -5.970 1.00 0.00 O ATOM 300 CB VAL A 20 31.658 22.170 -9.120 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.278 21.109 -10.059 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.296 22.666 -9.683 1.00 0.00 C ATOM 0 H VAL A 20 29.880 20.986 -6.916 1.00 0.00 H new ATOM 0 HA VAL A 20 32.739 21.431 -7.439 1.00 0.00 H new ATOM 0 HB VAL A 20 32.300 23.051 -9.126 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.187 21.441 -11.093 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.331 20.976 -9.812 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.753 20.162 -9.934 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.397 22.875 -10.748 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.539 21.896 -9.534 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.996 23.575 -9.162 1.00 0.00 H new ATOM 312 N LYS A 21 32.673 23.872 -6.590 1.00 0.00 N ATOM 313 CA LYS A 21 32.883 24.994 -5.652 1.00 0.00 C ATOM 314 C LYS A 21 32.064 26.323 -5.967 1.00 0.00 C ATOM 315 O LYS A 21 31.365 26.290 -6.989 1.00 0.00 O ATOM 316 CB LYS A 21 34.413 25.248 -5.777 1.00 0.00 C ATOM 317 CG LYS A 21 35.377 24.191 -5.163 1.00 0.00 C ATOM 318 CD LYS A 21 36.834 24.553 -5.425 1.00 0.00 C ATOM 319 CE LYS A 21 37.851 23.567 -4.841 1.00 0.00 C ATOM 320 NZ LYS A 21 39.212 24.021 -5.160 1.00 0.00 N ATOM 0 H LYS A 21 33.448 23.762 -7.244 1.00 0.00 H new ATOM 0 HA LYS A 21 32.526 24.734 -4.655 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.651 25.343 -6.836 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.632 26.210 -5.314 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.205 24.119 -4.089 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.162 23.210 -5.586 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.990 24.620 -6.502 1.00 0.00 H new ATOM 0 HD3 LYS A 21 37.029 25.543 -5.012 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.724 23.494 -3.761 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.683 22.570 -5.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.903 23.352 -4.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 39.329 24.069 -6.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 39.369 24.964 -4.750 1.00 0.00 H new ATOM 334 N PRO A 22 32.117 27.513 -5.224 1.00 0.00 N ATOM 335 CA PRO A 22 31.493 28.793 -5.660 1.00 0.00 C ATOM 336 C PRO A 22 32.314 29.424 -6.828 1.00 0.00 C ATOM 337 O PRO A 22 33.485 29.769 -6.622 1.00 0.00 O ATOM 338 CB PRO A 22 31.477 29.651 -4.372 1.00 0.00 C ATOM 339 CG PRO A 22 31.888 28.723 -3.230 1.00 0.00 C ATOM 340 CD PRO A 22 32.783 27.698 -3.909 1.00 0.00 C ATOM 0 HA PRO A 22 30.487 28.686 -6.065 1.00 0.00 H new ATOM 0 HB2 PRO A 22 32.166 30.491 -4.457 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.486 30.068 -4.196 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.419 29.263 -2.446 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.022 28.253 -2.763 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.805 28.061 -4.019 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.834 26.767 -3.345 1.00 0.00 H new ATOM 358 N VAL A 24 32.621 27.573 -10.254 1.00 0.00 N ATOM 359 CA VAL A 24 32.429 26.427 -11.205 1.00 0.00 C ATOM 360 C VAL A 24 30.976 25.879 -10.941 1.00 0.00 C ATOM 361 O VAL A 24 30.582 25.704 -9.779 1.00 0.00 O ATOM 362 CB VAL A 24 33.550 25.312 -11.057 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.455 24.159 -12.114 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.038 25.789 -11.044 1.00 0.00 C ATOM 0 HA VAL A 24 32.531 26.758 -12.238 1.00 0.00 H new ATOM 0 HB VAL A 24 33.305 24.954 -10.057 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.257 23.441 -11.942 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.492 23.657 -12.020 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.550 24.576 -13.117 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.696 24.926 -10.938 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.263 26.304 -11.978 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.195 26.470 -10.207 1.00 0.00 H new ATOM 374 N THR A 25 30.226 25.615 -12.031 1.00 0.00 N ATOM 375 CA THR A 25 28.836 25.145 -11.992 1.00 0.00 C ATOM 376 C THR A 25 28.779 24.118 -13.157 1.00 0.00 C ATOM 377 O THR A 25 28.763 24.454 -14.348 1.00 0.00 O ATOM 378 CB THR A 25 27.796 26.272 -12.199 1.00 0.00 C ATOM 379 OG1 THR A 25 28.121 27.049 -13.346 1.00 0.00 O ATOM 380 CG2 THR A 25 27.529 27.219 -11.014 1.00 0.00 C ATOM 0 H THR A 25 30.582 25.727 -12.980 1.00 0.00 H new ATOM 0 HA THR A 25 28.581 24.730 -11.017 1.00 0.00 H new ATOM 0 HB THR A 25 26.865 25.718 -12.323 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.442 26.460 -14.060 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.780 27.958 -11.300 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.164 26.643 -10.163 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.453 27.727 -10.739 1.00 0.00 H new ATOM 388 N ILE A 26 28.686 22.860 -12.727 1.00 0.00 N ATOM 389 CA ILE A 26 28.658 21.628 -13.560 1.00 0.00 C ATOM 390 C ILE A 26 27.327 21.466 -14.386 1.00 0.00 C ATOM 391 O ILE A 26 26.319 22.115 -14.080 1.00 0.00 O ATOM 392 CB ILE A 26 29.061 20.459 -12.539 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.819 19.251 -13.210 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.899 19.900 -11.622 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.943 18.645 -12.332 1.00 0.00 C ATOM 0 H ILE A 26 28.624 22.646 -11.732 1.00 0.00 H new ATOM 0 HA ILE A 26 29.367 21.632 -14.388 1.00 0.00 H new ATOM 0 HB ILE A 26 29.748 20.991 -11.881 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.097 18.470 -13.448 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.250 19.585 -14.154 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.291 19.115 -10.975 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.498 20.708 -11.010 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.106 19.491 -12.248 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.416 17.820 -12.864 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.688 19.411 -12.115 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.517 18.278 -11.398 1.00 0.00 H new ATOM 407 N ARG A 27 27.359 20.569 -15.394 1.00 0.00 N ATOM 408 CA ARG A 27 26.160 20.087 -16.115 1.00 0.00 C ATOM 409 C ARG A 27 26.488 18.600 -16.307 1.00 0.00 C ATOM 410 O ARG A 27 27.386 18.201 -17.047 1.00 0.00 O ATOM 411 CB ARG A 27 25.902 20.824 -17.435 1.00 0.00 C ATOM 412 CG ARG A 27 24.679 20.442 -18.274 1.00 0.00 C ATOM 413 CD ARG A 27 24.459 21.297 -19.527 1.00 0.00 C ATOM 414 NE ARG A 27 23.257 20.818 -20.255 1.00 0.00 N ATOM 415 CZ ARG A 27 22.664 21.423 -21.316 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.059 22.566 -21.898 1.00 0.00 N ATOM 417 NH2 ARG A 27 21.599 20.832 -21.823 1.00 0.00 N ATOM 0 H ARG A 27 28.227 20.154 -15.734 1.00 0.00 H new ATOM 0 HA ARG A 27 25.231 20.264 -15.574 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.826 21.887 -17.208 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.784 20.694 -18.062 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.776 19.399 -18.577 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.791 20.510 -17.646 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.334 22.343 -19.248 1.00 0.00 H new ATOM 0 HD3 ARG A 27 25.334 21.242 -20.175 1.00 0.00 H new ATOM 0 HE ARG A 27 22.835 19.949 -19.926 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.877 23.062 -21.544 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.541 22.938 -22.694 1.00 0.00 H new ATOM 0 HH21 ARG A 27 21.258 19.961 -21.417 1.00 0.00 H new ATOM 0 HH22 ARG A 27 21.117 21.246 -22.621 1.00 0.00 H new ATOM 431 N CYS A 28 25.654 17.831 -15.642 1.00 0.00 N ATOM 432 CA CYS A 28 25.598 16.360 -15.800 1.00 0.00 C ATOM 433 C CYS A 28 24.446 16.074 -16.787 1.00 0.00 C ATOM 434 O CYS A 28 23.279 16.354 -16.482 1.00 0.00 O ATOM 435 CB CYS A 28 25.401 15.681 -14.443 1.00 0.00 C ATOM 436 SG CYS A 28 25.688 13.919 -14.614 1.00 0.00 S ATOM 0 H CYS A 28 24.982 18.194 -14.966 1.00 0.00 H new ATOM 0 HA CYS A 28 26.530 15.954 -16.194 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.088 16.103 -13.709 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.391 15.863 -14.076 1.00 0.00 H new ATOM 441 N GLU A 29 24.819 15.588 -17.987 1.00 0.00 N ATOM 442 CA GLU A 29 23.902 15.473 -19.161 1.00 0.00 C ATOM 443 C GLU A 29 23.141 14.138 -19.079 1.00 0.00 C ATOM 444 O GLU A 29 21.892 14.165 -19.098 1.00 0.00 O ATOM 445 CB GLU A 29 24.659 15.578 -20.517 1.00 0.00 C ATOM 446 CG GLU A 29 25.159 16.979 -20.934 1.00 0.00 C ATOM 447 CD GLU A 29 25.918 16.945 -22.253 1.00 0.00 C ATOM 448 OE1 GLU A 29 25.269 16.889 -23.320 1.00 0.00 O ATOM 449 OE2 GLU A 29 27.168 16.973 -22.229 1.00 0.00 O ATOM 450 OXT GLU A 29 23.784 13.067 -18.997 1.00 0.00 O ATOM 0 H GLU A 29 25.765 15.261 -18.180 1.00 0.00 H new ATOM 0 HA GLU A 29 23.203 16.308 -19.124 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.519 14.909 -20.478 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.001 15.205 -21.302 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.309 17.656 -21.022 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.806 17.380 -20.154 1.00 0.00 H new