USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, 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 44:sc= 0.0181 USER MOD Single : A 9 SER OG : rot -47:sc= 0.455 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.133 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 21.064 18.256 -9.313 1.00 0.00 N ATOM 2 CA SER A 1 22.105 18.981 -10.065 1.00 0.00 C ATOM 3 C SER A 1 23.411 18.158 -10.060 1.00 0.00 C ATOM 4 O SER A 1 23.870 17.737 -8.990 1.00 0.00 O ATOM 5 CB SER A 1 22.342 20.352 -9.422 1.00 0.00 C ATOM 6 OG SER A 1 21.163 21.143 -9.489 1.00 0.00 O ATOM 0 H1 SER A 1 20.184 18.810 -9.316 1.00 0.00 H new ATOM 0 H2 SER A 1 20.893 17.332 -9.759 1.00 0.00 H new ATOM 0 H3 SER A 1 21.380 18.113 -8.332 1.00 0.00 H new ATOM 0 HA SER A 1 21.779 19.125 -11.095 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.644 20.225 -8.382 1.00 0.00 H new ATOM 0 HB3 SER A 1 23.159 20.863 -9.931 1.00 0.00 H new ATOM 0 HG SER A 1 21.330 22.015 -9.073 1.00 0.00 H new ATOM 14 N LYS A 2 23.990 17.950 -11.263 1.00 0.00 N ATOM 15 CA LYS A 2 25.288 17.245 -11.453 1.00 0.00 C ATOM 16 C LYS A 2 25.905 17.949 -12.694 1.00 0.00 C ATOM 17 O LYS A 2 25.500 17.695 -13.836 1.00 0.00 O ATOM 18 CB LYS A 2 25.154 15.703 -11.666 1.00 0.00 C ATOM 19 CG LYS A 2 24.807 14.864 -10.412 1.00 0.00 C ATOM 20 CD LYS A 2 24.663 13.347 -10.679 1.00 0.00 C ATOM 21 CE LYS A 2 24.311 12.480 -9.451 1.00 0.00 C ATOM 22 NZ LYS A 2 25.465 12.182 -8.575 1.00 0.00 N ATOM 0 H LYS A 2 23.572 18.266 -12.138 1.00 0.00 H new ATOM 0 HA LYS A 2 25.909 17.312 -10.559 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.385 15.527 -12.418 1.00 0.00 H new ATOM 0 HB3 LYS A 2 26.093 15.332 -12.077 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.583 15.017 -9.661 1.00 0.00 H new ATOM 0 HG3 LYS A 2 23.875 15.236 -9.987 1.00 0.00 H new ATOM 0 HD2 LYS A 2 23.892 13.202 -11.436 1.00 0.00 H new ATOM 0 HD3 LYS A 2 25.598 12.981 -11.103 1.00 0.00 H new ATOM 0 HE2 LYS A 2 23.546 12.990 -8.866 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.876 11.541 -9.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.151 11.597 -7.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.188 11.667 -9.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.868 13.071 -8.217 1.00 0.00 H new ATOM 36 N TYR A 3 26.858 18.865 -12.427 1.00 0.00 N ATOM 37 CA TYR A 3 27.588 19.649 -13.464 1.00 0.00 C ATOM 38 C TYR A 3 28.811 18.847 -14.024 1.00 0.00 C ATOM 39 O TYR A 3 29.457 18.116 -13.264 1.00 0.00 O ATOM 40 CB TYR A 3 27.956 21.052 -12.879 1.00 0.00 C ATOM 41 CG TYR A 3 29.038 21.146 -11.773 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.386 21.045 -12.097 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.680 21.311 -10.443 1.00 0.00 C ATOM 44 CE1 TYR A 3 31.348 21.101 -11.114 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.648 21.359 -9.463 1.00 0.00 C ATOM 46 CZ TYR A 3 30.983 21.259 -9.794 1.00 0.00 C ATOM 47 OH TYR A 3 31.941 21.308 -8.816 1.00 0.00 O ATOM 0 H TYR A 3 27.151 19.089 -11.476 1.00 0.00 H new ATOM 0 HA TYR A 3 26.948 19.820 -14.329 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.279 21.680 -13.709 1.00 0.00 H new ATOM 0 HB3 TYR A 3 27.041 21.493 -12.483 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.681 20.922 -13.129 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.638 21.402 -10.174 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.392 21.021 -11.378 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.359 21.476 -8.429 1.00 0.00 H new ATOM 0 HH TYR A 3 31.511 21.424 -7.943 1.00 0.00 H new ATOM 57 N GLU A 4 29.130 19.030 -15.327 1.00 0.00 N ATOM 58 CA GLU A 4 30.336 18.453 -15.994 1.00 0.00 C ATOM 59 C GLU A 4 30.909 19.626 -16.842 1.00 0.00 C ATOM 60 O GLU A 4 30.244 20.044 -17.799 1.00 0.00 O ATOM 61 CB GLU A 4 29.907 17.193 -16.810 1.00 0.00 C ATOM 62 CG GLU A 4 31.000 16.410 -17.571 1.00 0.00 C ATOM 63 CD GLU A 4 30.427 15.201 -18.301 1.00 0.00 C ATOM 64 OE1 GLU A 4 29.933 14.234 -17.724 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.528 15.325 -19.663 1.00 0.00 O ATOM 0 H GLU A 4 28.554 19.588 -15.958 1.00 0.00 H new ATOM 0 HA GLU A 4 31.112 18.091 -15.319 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.419 16.502 -16.123 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.155 17.506 -17.535 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.487 17.070 -18.289 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.766 16.081 -16.869 1.00 0.00 H new ATOM 73 N TYR A 5 32.124 20.137 -16.497 1.00 0.00 N ATOM 74 CA TYR A 5 32.787 21.245 -17.269 1.00 0.00 C ATOM 75 C TYR A 5 34.323 21.099 -17.421 1.00 0.00 C ATOM 76 O TYR A 5 35.035 21.155 -16.415 1.00 0.00 O ATOM 77 CB TYR A 5 32.429 22.648 -16.728 1.00 0.00 C ATOM 78 CG TYR A 5 32.830 23.089 -15.300 1.00 0.00 C ATOM 79 CD1 TYR A 5 34.086 23.638 -15.072 1.00 0.00 C ATOM 80 CD2 TYR A 5 31.902 23.095 -14.267 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.394 24.200 -13.849 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.210 23.671 -13.051 1.00 0.00 C ATOM 83 CZ TYR A 5 33.456 24.219 -12.839 1.00 0.00 C ATOM 84 OH TYR A 5 33.757 24.797 -11.633 1.00 0.00 O ATOM 0 H TYR A 5 32.666 19.808 -15.698 1.00 0.00 H new ATOM 0 HA TYR A 5 32.370 21.144 -18.271 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.862 23.373 -17.417 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.346 22.748 -16.798 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.827 23.625 -15.858 1.00 0.00 H new ATOM 0 HD2 TYR A 5 30.931 22.645 -14.416 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.373 24.626 -13.683 1.00 0.00 H new ATOM 0 HE2 TYR A 5 31.472 23.692 -12.263 1.00 0.00 H new ATOM 0 HH TYR A 5 32.985 24.725 -11.034 1.00 0.00 H new ATOM 94 N THR A 6 34.818 21.018 -18.680 1.00 0.00 N ATOM 95 CA THR A 6 36.263 20.931 -19.012 1.00 0.00 C ATOM 96 C THR A 6 36.875 22.358 -19.070 1.00 0.00 C ATOM 97 O THR A 6 36.516 23.159 -19.942 1.00 0.00 O ATOM 98 CB THR A 6 36.504 20.176 -20.363 1.00 0.00 C ATOM 99 OG1 THR A 6 35.576 20.594 -21.360 1.00 0.00 O ATOM 100 CG2 THR A 6 36.498 18.640 -20.296 1.00 0.00 C ATOM 0 H THR A 6 34.218 21.011 -19.505 1.00 0.00 H new ATOM 0 HA THR A 6 36.756 20.357 -18.228 1.00 0.00 H new ATOM 0 HB THR A 6 37.524 20.458 -20.623 1.00 0.00 H new ATOM 0 HG1 THR A 6 35.494 21.570 -21.342 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.675 18.232 -21.291 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.284 18.302 -19.620 1.00 0.00 H new ATOM 0 HG23 THR A 6 35.531 18.296 -19.929 1.00 0.00 H new ATOM 108 N VAL A 7 37.815 22.616 -18.140 1.00 0.00 N ATOM 109 CA VAL A 7 38.710 23.820 -18.171 1.00 0.00 C ATOM 110 C VAL A 7 40.119 23.171 -18.489 1.00 0.00 C ATOM 111 O VAL A 7 40.578 22.496 -17.556 1.00 0.00 O ATOM 112 CB VAL A 7 38.576 24.741 -16.888 1.00 0.00 C ATOM 113 CG1 VAL A 7 39.704 25.800 -16.678 1.00 0.00 C ATOM 114 CG2 VAL A 7 37.211 25.496 -16.802 1.00 0.00 C ATOM 0 H VAL A 7 37.986 22.005 -17.342 1.00 0.00 H new ATOM 0 HA VAL A 7 38.461 24.572 -18.920 1.00 0.00 H new ATOM 0 HB VAL A 7 38.661 23.998 -16.095 1.00 0.00 H new ATOM 0 HG11 VAL A 7 39.504 26.369 -15.770 1.00 0.00 H new ATOM 0 HG12 VAL A 7 40.665 25.294 -16.585 1.00 0.00 H new ATOM 0 HG13 VAL A 7 39.731 26.477 -17.532 1.00 0.00 H new ATOM 0 HG21 VAL A 7 37.189 26.107 -15.899 1.00 0.00 H new ATOM 0 HG22 VAL A 7 37.094 26.136 -17.676 1.00 0.00 H new ATOM 0 HG23 VAL A 7 36.396 24.772 -16.770 1.00 0.00 H new ATOM 138 N SER A 9 42.634 20.066 -20.023 1.00 0.00 N ATOM 139 CA SER A 9 42.396 18.596 -19.962 1.00 0.00 C ATOM 140 C SER A 9 41.840 18.135 -18.559 1.00 0.00 C ATOM 141 O SER A 9 42.304 17.127 -18.002 1.00 0.00 O ATOM 142 CB SER A 9 43.730 17.929 -20.351 1.00 0.00 C ATOM 143 OG SER A 9 43.549 16.521 -20.409 1.00 0.00 O ATOM 0 HA SER A 9 41.612 18.292 -20.656 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.070 18.304 -21.316 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.501 18.179 -19.622 1.00 0.00 H new ATOM 0 HG SER A 9 43.063 16.221 -19.613 1.00 0.00 H new ATOM 149 N TYR A 10 40.833 18.860 -17.975 1.00 0.00 N ATOM 150 CA TYR A 10 40.384 18.653 -16.573 1.00 0.00 C ATOM 151 C TYR A 10 38.854 18.887 -16.576 1.00 0.00 C ATOM 152 O TYR A 10 38.375 20.024 -16.484 1.00 0.00 O ATOM 153 CB TYR A 10 41.158 19.561 -15.546 1.00 0.00 C ATOM 154 CG TYR A 10 41.858 18.787 -14.409 1.00 0.00 C ATOM 155 CD1 TYR A 10 41.178 18.495 -13.231 1.00 0.00 C ATOM 156 CD2 TYR A 10 43.158 18.320 -14.571 1.00 0.00 C ATOM 157 CE1 TYR A 10 41.785 17.744 -12.246 1.00 0.00 C ATOM 158 CE2 TYR A 10 43.758 17.570 -13.582 1.00 0.00 C ATOM 159 CZ TYR A 10 43.074 17.281 -12.419 1.00 0.00 C ATOM 160 OH TYR A 10 43.669 16.527 -11.442 1.00 0.00 O ATOM 0 H TYR A 10 40.320 19.594 -18.464 1.00 0.00 H new ATOM 0 HA TYR A 10 40.611 17.643 -16.232 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.905 20.143 -16.086 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.457 20.271 -15.107 1.00 0.00 H new ATOM 0 HD1 TYR A 10 40.171 18.858 -13.087 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.701 18.546 -15.477 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.250 17.517 -11.336 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.766 17.208 -13.718 1.00 0.00 H new ATOM 0 HH TYR A 10 44.575 16.282 -11.724 1.00 0.00 H new ATOM 170 N THR A 11 38.125 17.757 -16.654 1.00 0.00 N ATOM 171 CA THR A 11 36.637 17.689 -16.628 1.00 0.00 C ATOM 172 C THR A 11 36.221 17.820 -15.129 1.00 0.00 C ATOM 173 O THR A 11 36.376 16.856 -14.367 1.00 0.00 O ATOM 174 CB THR A 11 36.161 16.365 -17.317 1.00 0.00 C ATOM 175 OG1 THR A 11 36.852 16.141 -18.542 1.00 0.00 O ATOM 176 CG2 THR A 11 34.661 16.285 -17.663 1.00 0.00 C ATOM 0 H THR A 11 38.559 16.838 -16.739 1.00 0.00 H new ATOM 0 HA THR A 11 36.157 18.490 -17.191 1.00 0.00 H new ATOM 0 HB THR A 11 36.378 15.615 -16.556 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.536 15.307 -18.948 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.447 15.326 -18.135 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.072 16.380 -16.751 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.402 17.092 -18.348 1.00 0.00 H new ATOM 184 N PHE A 12 35.757 19.030 -14.727 1.00 0.00 N ATOM 185 CA PHE A 12 35.391 19.328 -13.311 1.00 0.00 C ATOM 186 C PHE A 12 33.935 18.826 -13.058 1.00 0.00 C ATOM 187 O PHE A 12 32.954 19.554 -13.268 1.00 0.00 O ATOM 188 CB PHE A 12 35.572 20.841 -13.000 1.00 0.00 C ATOM 189 CG PHE A 12 37.028 21.317 -12.825 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.629 21.299 -11.571 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.752 21.785 -13.914 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.923 21.750 -11.410 1.00 0.00 C ATOM 193 CE2 PHE A 12 39.047 22.234 -13.745 1.00 0.00 C ATOM 194 CZ PHE A 12 39.633 22.217 -12.496 1.00 0.00 C ATOM 0 H PHE A 12 35.626 19.818 -15.361 1.00 0.00 H new ATOM 0 HA PHE A 12 36.057 18.802 -12.627 1.00 0.00 H new ATOM 0 HB2 PHE A 12 35.115 21.416 -13.806 1.00 0.00 H new ATOM 0 HB3 PHE A 12 35.021 21.075 -12.089 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.079 20.930 -10.718 1.00 0.00 H new ATOM 0 HD2 PHE A 12 37.301 21.798 -14.895 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.381 21.737 -10.432 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.604 22.600 -14.595 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.646 22.569 -12.369 1.00 0.00 H new ATOM 204 N ARG A 13 33.834 17.541 -12.654 1.00 0.00 N ATOM 205 CA ARG A 13 32.537 16.866 -12.370 1.00 0.00 C ATOM 206 C ARG A 13 32.330 16.917 -10.832 1.00 0.00 C ATOM 207 O ARG A 13 33.236 16.544 -10.073 1.00 0.00 O ATOM 208 CB ARG A 13 32.512 15.374 -12.820 1.00 0.00 C ATOM 209 CG ARG A 13 32.444 15.117 -14.340 1.00 0.00 C ATOM 210 CD ARG A 13 32.380 13.639 -14.741 1.00 0.00 C ATOM 211 NE ARG A 13 32.341 13.511 -16.220 1.00 0.00 N ATOM 212 CZ ARG A 13 32.314 12.352 -16.927 1.00 0.00 C ATOM 213 NH1 ARG A 13 32.319 11.112 -16.414 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.280 12.454 -18.242 1.00 0.00 N ATOM 0 H ARG A 13 34.645 16.938 -12.514 1.00 0.00 H new ATOM 0 HA ARG A 13 31.752 17.379 -12.926 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.405 14.885 -12.430 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.654 14.891 -12.353 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.568 15.626 -14.741 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.318 15.569 -14.810 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.247 13.109 -14.345 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.496 13.174 -14.305 1.00 0.00 H new ATOM 0 HE ARG A 13 32.334 14.378 -16.757 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.345 10.978 -15.403 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.297 10.303 -17.035 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.275 13.374 -18.682 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.259 11.613 -18.818 1.00 0.00 H new ATOM 228 N GLY A 14 31.123 17.334 -10.416 1.00 0.00 N ATOM 229 CA GLY A 14 30.753 17.429 -8.987 1.00 0.00 C ATOM 230 C GLY A 14 29.258 17.838 -8.742 1.00 0.00 C ATOM 231 O GLY A 14 28.758 18.527 -9.638 1.00 0.00 O ATOM 0 H GLY A 14 30.378 17.614 -11.053 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.939 16.467 -8.509 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.403 18.157 -8.501 1.00 0.00 H new ATOM 235 N PRO A 15 28.491 17.534 -7.624 1.00 0.00 N ATOM 236 CA PRO A 15 27.090 18.015 -7.472 1.00 0.00 C ATOM 237 C PRO A 15 26.993 19.482 -6.945 1.00 0.00 C ATOM 238 O PRO A 15 27.862 19.926 -6.184 1.00 0.00 O ATOM 239 CB PRO A 15 26.474 16.960 -6.537 1.00 0.00 C ATOM 240 CG PRO A 15 27.612 16.460 -5.652 1.00 0.00 C ATOM 241 CD PRO A 15 28.837 16.551 -6.557 1.00 0.00 C ATOM 0 HA PRO A 15 26.554 18.093 -8.418 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.674 17.392 -5.936 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.036 16.141 -7.108 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.726 17.076 -4.760 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.438 15.438 -5.314 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.713 16.877 -5.996 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.078 15.578 -6.986 1.00 0.00 H new ATOM 249 N GLY A 16 25.915 20.182 -7.360 1.00 0.00 N ATOM 250 CA GLY A 16 25.608 21.566 -6.924 1.00 0.00 C ATOM 251 C GLY A 16 26.370 22.599 -7.768 1.00 0.00 C ATOM 252 O GLY A 16 27.561 22.794 -7.512 1.00 0.00 O ATOM 0 H GLY A 16 25.228 19.802 -8.011 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.536 21.746 -7.006 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.872 21.686 -5.873 1.00 0.00 H new ATOM 256 N CYS A 17 25.681 23.242 -8.735 1.00 0.00 N ATOM 257 CA CYS A 17 26.311 24.097 -9.781 1.00 0.00 C ATOM 258 C CYS A 17 26.797 25.474 -9.158 1.00 0.00 C ATOM 259 O CYS A 17 25.879 26.231 -8.809 1.00 0.00 O ATOM 260 CB CYS A 17 25.333 24.272 -10.960 1.00 0.00 C ATOM 261 SG CYS A 17 24.688 22.681 -11.538 1.00 0.00 S ATOM 0 H CYS A 17 24.666 23.186 -8.818 1.00 0.00 H new ATOM 0 HA CYS A 17 27.205 23.612 -10.173 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.505 24.911 -10.654 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.840 24.779 -11.781 1.00 0.00 H new ATOM 266 N PRO A 18 28.115 25.855 -8.926 1.00 0.00 N ATOM 267 CA PRO A 18 28.475 27.059 -8.127 1.00 0.00 C ATOM 268 C PRO A 18 28.505 28.383 -8.961 1.00 0.00 C ATOM 269 O PRO A 18 27.619 29.218 -8.753 1.00 0.00 O ATOM 270 CB PRO A 18 29.736 26.579 -7.372 1.00 0.00 C ATOM 271 CG PRO A 18 30.461 25.665 -8.357 1.00 0.00 C ATOM 272 CD PRO A 18 29.336 25.036 -9.177 1.00 0.00 C ATOM 0 HA PRO A 18 27.735 27.399 -7.402 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.364 27.420 -7.078 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.471 26.045 -6.460 1.00 0.00 H new ATOM 0 HG2 PRO A 18 31.150 26.226 -8.989 1.00 0.00 H new ATOM 0 HG3 PRO A 18 31.049 24.907 -7.839 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.587 25.030 -10.238 1.00 0.00 H new ATOM 0 HD3 PRO A 18 29.174 23.999 -8.882 1.00 0.00 H new ATOM 280 N THR A 19 29.487 28.553 -9.874 1.00 0.00 N ATOM 281 CA THR A 19 29.707 29.781 -10.681 1.00 0.00 C ATOM 282 C THR A 19 29.296 29.464 -12.148 1.00 0.00 C ATOM 283 O THR A 19 29.489 28.343 -12.638 1.00 0.00 O ATOM 284 CB THR A 19 31.201 30.229 -10.605 1.00 0.00 C ATOM 285 OG1 THR A 19 32.075 29.139 -10.875 1.00 0.00 O ATOM 286 CG2 THR A 19 31.657 30.928 -9.310 1.00 0.00 C ATOM 0 H THR A 19 30.169 27.822 -10.078 1.00 0.00 H new ATOM 0 HA THR A 19 29.105 30.603 -10.293 1.00 0.00 H new ATOM 0 HB THR A 19 31.261 30.997 -11.376 1.00 0.00 H new ATOM 0 HG1 THR A 19 33.005 29.445 -10.823 1.00 0.00 H new ATOM 0 HG21 THR A 19 32.713 31.186 -9.388 1.00 0.00 H new ATOM 0 HG22 THR A 19 31.072 31.835 -9.161 1.00 0.00 H new ATOM 0 HG23 THR A 19 31.509 30.258 -8.463 1.00 0.00 H new ATOM 294 N VAL A 20 28.717 30.478 -12.838 1.00 0.00 N ATOM 295 CA VAL A 20 28.402 30.431 -14.313 1.00 0.00 C ATOM 296 C VAL A 20 28.588 31.864 -14.901 1.00 0.00 C ATOM 297 O VAL A 20 27.657 32.612 -15.215 1.00 0.00 O ATOM 298 CB VAL A 20 27.083 29.672 -14.687 1.00 0.00 C ATOM 299 CG1 VAL A 20 25.743 30.190 -14.096 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.898 29.298 -16.184 1.00 0.00 C ATOM 0 H VAL A 20 28.450 31.359 -12.399 1.00 0.00 H new ATOM 0 HA VAL A 20 29.118 29.782 -14.817 1.00 0.00 H new ATOM 0 HB VAL A 20 27.305 28.755 -14.140 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.924 29.562 -14.446 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.788 30.155 -13.007 1.00 0.00 H new ATOM 0 HG13 VAL A 20 25.576 31.218 -14.419 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.949 28.778 -16.314 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.901 30.205 -16.789 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.714 28.649 -16.500 1.00 0.00 H new ATOM 310 N LYS A 21 29.882 32.096 -15.059 1.00 0.00 N ATOM 311 CA LYS A 21 30.484 33.245 -15.784 1.00 0.00 C ATOM 312 C LYS A 21 30.529 32.982 -17.339 1.00 0.00 C ATOM 313 O LYS A 21 30.555 31.793 -17.690 1.00 0.00 O ATOM 314 CB LYS A 21 31.915 33.596 -15.255 1.00 0.00 C ATOM 315 CG LYS A 21 32.179 33.992 -13.771 1.00 0.00 C ATOM 316 CD LYS A 21 31.619 35.355 -13.311 1.00 0.00 C ATOM 317 CE LYS A 21 31.957 35.713 -11.857 1.00 0.00 C ATOM 318 NZ LYS A 21 31.376 37.019 -11.510 1.00 0.00 N ATOM 0 H LYS A 21 30.589 31.469 -14.674 1.00 0.00 H new ATOM 0 HA LYS A 21 29.840 34.103 -15.592 1.00 0.00 H new ATOM 0 HB2 LYS A 21 32.547 32.733 -15.466 1.00 0.00 H new ATOM 0 HB3 LYS A 21 32.283 34.418 -15.869 1.00 0.00 H new ATOM 0 HG2 LYS A 21 31.758 33.217 -13.131 1.00 0.00 H new ATOM 0 HG3 LYS A 21 33.256 33.992 -13.605 1.00 0.00 H new ATOM 0 HD2 LYS A 21 32.008 36.135 -13.966 1.00 0.00 H new ATOM 0 HD3 LYS A 21 30.536 35.349 -13.430 1.00 0.00 H new ATOM 0 HE2 LYS A 21 31.572 34.945 -11.186 1.00 0.00 H new ATOM 0 HE3 LYS A 21 33.038 35.740 -11.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 31.610 37.252 -10.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 31.764 37.750 -12.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 30.343 36.980 -11.620 1.00 0.00 H new ATOM 332 N PRO A 22 30.558 33.968 -18.319 1.00 0.00 N ATOM 333 CA PRO A 22 30.333 33.680 -19.765 1.00 0.00 C ATOM 334 C PRO A 22 31.552 32.981 -20.414 1.00 0.00 C ATOM 335 O PRO A 22 32.682 33.448 -20.235 1.00 0.00 O ATOM 336 CB PRO A 22 29.978 35.050 -20.372 1.00 0.00 C ATOM 337 CG PRO A 22 29.603 35.901 -19.155 1.00 0.00 C ATOM 338 CD PRO A 22 30.577 35.438 -18.097 1.00 0.00 C ATOM 0 HA PRO A 22 29.530 32.964 -19.942 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.821 35.478 -20.915 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.150 34.973 -21.077 1.00 0.00 H new ATOM 0 HG2 PRO A 22 29.708 36.966 -19.361 1.00 0.00 H new ATOM 0 HG3 PRO A 22 28.569 35.736 -18.851 1.00 0.00 H new ATOM 0 HD2 PRO A 22 31.571 35.863 -18.237 1.00 0.00 H new ATOM 0 HD3 PRO A 22 30.253 35.708 -17.092 1.00 0.00 H new ATOM 356 N ILE A 24 31.463 28.885 -20.479 1.00 0.00 N ATOM 357 CA ILE A 24 31.113 27.442 -20.277 1.00 0.00 C ATOM 358 C ILE A 24 29.712 27.172 -20.951 1.00 0.00 C ATOM 359 O ILE A 24 28.763 27.955 -20.830 1.00 0.00 O ATOM 360 CB ILE A 24 31.154 26.934 -18.761 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.356 27.436 -17.857 1.00 0.00 C ATOM 362 CG2 ILE A 24 31.043 25.361 -18.666 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.101 27.416 -16.339 1.00 0.00 C ATOM 0 HA ILE A 24 31.894 26.853 -20.757 1.00 0.00 H new ATOM 0 HB ILE A 24 30.272 27.415 -18.338 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.229 26.818 -18.069 1.00 0.00 H new ATOM 0 HG13 ILE A 24 32.608 28.455 -18.152 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.075 25.057 -17.620 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.103 25.035 -19.110 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.875 24.904 -19.202 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.986 27.778 -15.817 1.00 0.00 H new ATOM 0 HD12 ILE A 24 31.252 28.059 -16.104 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.883 26.397 -16.020 1.00 0.00 H new ATOM 375 N SER A 25 29.680 26.001 -21.599 1.00 0.00 N ATOM 376 CA SER A 25 28.446 25.325 -22.051 1.00 0.00 C ATOM 377 C SER A 25 28.182 24.254 -20.941 1.00 0.00 C ATOM 378 O SER A 25 28.643 23.108 -21.028 1.00 0.00 O ATOM 379 CB SER A 25 28.771 24.784 -23.452 1.00 0.00 C ATOM 380 OG SER A 25 27.641 24.107 -23.983 1.00 0.00 O ATOM 0 H SER A 25 30.527 25.482 -21.831 1.00 0.00 H new ATOM 0 HA SER A 25 27.541 25.922 -22.158 1.00 0.00 H new ATOM 0 HB2 SER A 25 29.057 25.604 -24.111 1.00 0.00 H new ATOM 0 HB3 SER A 25 29.622 24.105 -23.401 1.00 0.00 H new ATOM 0 HG SER A 25 27.854 23.766 -24.877 1.00 0.00 H new ATOM 386 N LEU A 26 27.494 24.696 -19.855 1.00 0.00 N ATOM 387 CA LEU A 26 27.382 23.945 -18.567 1.00 0.00 C ATOM 388 C LEU A 26 26.296 22.835 -18.649 1.00 0.00 C ATOM 389 O LEU A 26 25.316 22.979 -19.393 1.00 0.00 O ATOM 390 CB LEU A 26 27.170 24.985 -17.404 1.00 0.00 C ATOM 391 CG LEU A 26 27.639 24.665 -15.927 1.00 0.00 C ATOM 392 CD1 LEU A 26 29.179 24.621 -15.738 1.00 0.00 C ATOM 393 CD2 LEU A 26 27.077 25.720 -14.938 1.00 0.00 C ATOM 0 H LEU A 26 26.998 25.587 -19.844 1.00 0.00 H new ATOM 0 HA LEU A 26 28.302 23.400 -18.354 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.669 25.906 -17.705 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.103 25.201 -17.360 1.00 0.00 H new ATOM 0 HG LEU A 26 27.249 23.668 -15.724 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.412 24.396 -14.697 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.602 23.848 -16.380 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.606 25.588 -16.004 1.00 0.00 H new ATOM 0 HD21 LEU A 26 27.409 25.484 -13.927 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.438 26.710 -15.217 1.00 0.00 H new ATOM 0 HD23 LEU A 26 25.988 25.708 -14.974 1.00 0.00 H new ATOM 405 N ARG A 27 26.530 21.714 -17.937 1.00 0.00 N ATOM 406 CA ARG A 27 25.619 20.518 -17.952 1.00 0.00 C ATOM 407 C ARG A 27 25.027 20.251 -16.526 1.00 0.00 C ATOM 408 O ARG A 27 25.014 19.125 -16.008 1.00 0.00 O ATOM 409 CB ARG A 27 26.344 19.289 -18.595 1.00 0.00 C ATOM 410 CG ARG A 27 26.484 19.293 -20.140 1.00 0.00 C ATOM 411 CD ARG A 27 27.213 18.068 -20.707 1.00 0.00 C ATOM 412 NE ARG A 27 27.297 18.164 -22.187 1.00 0.00 N ATOM 413 CZ ARG A 27 27.690 17.180 -23.036 1.00 0.00 C ATOM 414 NH1 ARG A 27 28.073 15.942 -22.690 1.00 0.00 N ATOM 415 NH2 ARG A 27 27.695 17.469 -24.324 1.00 0.00 N ATOM 0 H ARG A 27 27.345 21.598 -17.335 1.00 0.00 H new ATOM 0 HA ARG A 27 24.756 20.718 -18.587 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.342 19.219 -18.163 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.806 18.386 -18.304 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.490 19.348 -20.584 1.00 0.00 H new ATOM 0 HG3 ARG A 27 27.019 20.193 -20.443 1.00 0.00 H new ATOM 0 HD2 ARG A 27 28.214 18.002 -20.282 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.685 17.157 -20.423 1.00 0.00 H new ATOM 0 HE ARG A 27 27.034 19.056 -22.606 1.00 0.00 H new ATOM 0 HH11 ARG A 27 28.086 15.668 -21.708 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.351 15.274 -23.409 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.412 18.397 -24.640 1.00 0.00 H new ATOM 0 HH22 ARG A 27 27.982 16.765 -25.004 1.00 0.00 H new ATOM 429 N CYS A 28 24.400 21.317 -15.982 1.00 0.00 N ATOM 430 CA CYS A 28 23.806 21.361 -14.626 1.00 0.00 C ATOM 431 C CYS A 28 22.671 20.329 -14.307 1.00 0.00 C ATOM 432 O CYS A 28 22.756 19.726 -13.232 1.00 0.00 O ATOM 433 CB CYS A 28 23.392 22.816 -14.310 1.00 0.00 C ATOM 434 SG CYS A 28 23.003 22.961 -12.562 1.00 0.00 S ATOM 0 H CYS A 28 24.290 22.196 -16.488 1.00 0.00 H new ATOM 0 HA CYS A 28 24.593 21.024 -13.951 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.199 23.500 -14.572 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.527 23.098 -14.911 1.00 0.00 H new ATOM 439 N GLU A 29 21.657 20.132 -15.191 1.00 0.00 N ATOM 440 CA GLU A 29 20.537 19.171 -14.971 1.00 0.00 C ATOM 441 C GLU A 29 20.903 17.883 -15.723 1.00 0.00 C ATOM 442 O GLU A 29 21.001 16.824 -15.066 1.00 0.00 O ATOM 443 CB GLU A 29 19.164 19.728 -15.446 1.00 0.00 C ATOM 444 CG GLU A 29 18.503 20.792 -14.543 1.00 0.00 C ATOM 445 CD GLU A 29 17.185 21.287 -15.122 1.00 0.00 C ATOM 446 OE1 GLU A 29 16.109 20.720 -14.939 1.00 0.00 O ATOM 447 OE2 GLU A 29 17.348 22.429 -15.862 1.00 0.00 O ATOM 448 OXT GLU A 29 21.092 17.917 -16.961 1.00 0.00 O ATOM 0 H GLU A 29 21.591 20.634 -16.077 1.00 0.00 H new ATOM 0 HA GLU A 29 20.416 18.986 -13.904 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.295 20.157 -16.439 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.473 18.891 -15.549 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.329 20.371 -13.553 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.183 21.634 -14.416 1.00 0.00 H new