USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 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 23:sc= 0.234 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 38:sc= 0.0641 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= 0.0299 USER MOD Single : A 21 LYS NZ :NH3+ -159:sc= -0.0145 (180deg=-0.413) USER MOD Single : A 25 THR OG1 : rot 41:sc= 0.395 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.402 9.509 -17.599 1.00 0.00 N ATOM 2 CA SER A 1 25.928 10.667 -16.854 1.00 0.00 C ATOM 3 C SER A 1 27.237 11.160 -17.506 1.00 0.00 C ATOM 4 O SER A 1 28.159 10.358 -17.705 1.00 0.00 O ATOM 5 CB SER A 1 26.158 10.273 -15.390 1.00 0.00 C ATOM 6 OG SER A 1 27.119 9.230 -15.280 1.00 0.00 O ATOM 0 H1 SER A 1 24.520 9.182 -17.155 1.00 0.00 H new ATOM 0 H2 SER A 1 25.212 9.787 -18.583 1.00 0.00 H new ATOM 0 H3 SER A 1 26.102 8.740 -17.586 1.00 0.00 H new ATOM 0 HA SER A 1 25.205 11.482 -16.884 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.496 11.142 -14.826 1.00 0.00 H new ATOM 0 HB3 SER A 1 25.216 9.951 -14.946 1.00 0.00 H new ATOM 0 HG SER A 1 27.695 9.231 -16.073 1.00 0.00 H new ATOM 14 N LYS A 2 27.297 12.472 -17.815 1.00 0.00 N ATOM 15 CA LYS A 2 28.495 13.129 -18.425 1.00 0.00 C ATOM 16 C LYS A 2 28.523 14.577 -17.877 1.00 0.00 C ATOM 17 O LYS A 2 27.522 15.296 -18.001 1.00 0.00 O ATOM 18 CB LYS A 2 28.494 13.192 -19.980 1.00 0.00 C ATOM 19 CG LYS A 2 28.613 11.844 -20.731 1.00 0.00 C ATOM 20 CD LYS A 2 28.613 11.968 -22.273 1.00 0.00 C ATOM 21 CE LYS A 2 28.732 10.641 -23.052 1.00 0.00 C ATOM 22 NZ LYS A 2 27.465 9.885 -23.148 1.00 0.00 N ATOM 0 H LYS A 2 26.522 13.115 -17.653 1.00 0.00 H new ATOM 0 HA LYS A 2 29.367 12.531 -18.160 1.00 0.00 H new ATOM 0 HB2 LYS A 2 27.573 13.680 -20.300 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.319 13.831 -20.295 1.00 0.00 H new ATOM 0 HG2 LYS A 2 29.532 11.348 -20.419 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.786 11.201 -20.431 1.00 0.00 H new ATOM 0 HD2 LYS A 2 27.693 12.466 -22.579 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.439 12.616 -22.567 1.00 0.00 H new ATOM 0 HE2 LYS A 2 29.094 10.853 -24.058 1.00 0.00 H new ATOM 0 HE3 LYS A 2 29.482 10.014 -22.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.624 9.008 -23.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.127 9.651 -22.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 26.751 10.464 -23.635 1.00 0.00 H new ATOM 36 N TYR A 3 29.674 14.997 -17.305 1.00 0.00 N ATOM 37 CA TYR A 3 29.859 16.371 -16.764 1.00 0.00 C ATOM 38 C TYR A 3 30.322 17.350 -17.874 1.00 0.00 C ATOM 39 O TYR A 3 31.184 16.981 -18.677 1.00 0.00 O ATOM 40 CB TYR A 3 30.817 16.425 -15.543 1.00 0.00 C ATOM 41 CG TYR A 3 32.316 16.086 -15.726 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.228 17.088 -16.047 1.00 0.00 C ATOM 43 CD2 TYR A 3 32.774 14.789 -15.559 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.571 16.796 -16.176 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.123 14.508 -15.672 1.00 0.00 C ATOM 46 CZ TYR A 3 35.020 15.508 -15.981 1.00 0.00 C ATOM 47 OH TYR A 3 36.354 15.222 -16.096 1.00 0.00 O ATOM 0 H TYR A 3 30.497 14.402 -17.204 1.00 0.00 H new ATOM 0 HA TYR A 3 28.881 16.689 -16.402 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.759 17.432 -15.129 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.420 15.747 -14.788 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.882 18.100 -16.196 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.075 13.995 -15.340 1.00 0.00 H new ATOM 0 HE1 TYR A 3 35.271 17.578 -16.430 1.00 0.00 H new ATOM 0 HE2 TYR A 3 34.476 13.499 -15.517 1.00 0.00 H new ATOM 0 HH TYR A 3 36.500 14.268 -15.926 1.00 0.00 H new ATOM 57 N GLU A 4 29.784 18.583 -17.844 1.00 0.00 N ATOM 58 CA GLU A 4 30.308 19.729 -18.637 1.00 0.00 C ATOM 59 C GLU A 4 30.554 20.771 -17.509 1.00 0.00 C ATOM 60 O GLU A 4 29.590 21.415 -17.085 1.00 0.00 O ATOM 61 CB GLU A 4 29.360 20.020 -19.852 1.00 0.00 C ATOM 62 CG GLU A 4 29.233 21.452 -20.427 1.00 0.00 C ATOM 63 CD GLU A 4 28.234 21.543 -21.578 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.025 21.323 -21.346 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.649 21.846 -22.717 1.00 0.00 O ATOM 0 H GLU A 4 28.974 18.821 -17.272 1.00 0.00 H new ATOM 0 HA GLU A 4 31.237 19.629 -19.199 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.677 19.373 -20.669 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.359 19.700 -19.562 1.00 0.00 H new ATOM 0 HG2 GLU A 4 28.927 22.132 -19.632 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.211 21.787 -20.774 1.00 0.00 H new ATOM 72 N TYR A 5 31.815 20.865 -17.008 1.00 0.00 N ATOM 73 CA TYR A 5 32.200 21.761 -15.889 1.00 0.00 C ATOM 74 C TYR A 5 33.205 22.751 -16.466 1.00 0.00 C ATOM 75 O TYR A 5 34.228 22.361 -17.044 1.00 0.00 O ATOM 76 CB TYR A 5 32.701 21.012 -14.609 1.00 0.00 C ATOM 77 CG TYR A 5 34.158 20.526 -14.310 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.031 20.071 -15.292 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.640 20.617 -13.003 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.352 19.792 -14.990 1.00 0.00 C ATOM 81 CE2 TYR A 5 35.966 20.370 -12.712 1.00 0.00 C ATOM 82 CZ TYR A 5 36.821 19.951 -13.705 1.00 0.00 C ATOM 83 OH TYR A 5 38.142 19.722 -13.422 1.00 0.00 O ATOM 0 H TYR A 5 32.595 20.318 -17.372 1.00 0.00 H new ATOM 0 HA TYR A 5 31.325 22.287 -15.507 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.435 21.659 -13.773 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.078 20.121 -14.533 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.674 19.934 -16.302 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.963 20.885 -12.205 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.019 19.448 -15.766 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.332 20.506 -11.705 1.00 0.00 H new ATOM 0 HH TYR A 5 38.305 19.881 -12.469 1.00 0.00 H new ATOM 93 N THR A 6 32.835 24.023 -16.305 1.00 0.00 N ATOM 94 CA THR A 6 33.510 25.156 -16.972 1.00 0.00 C ATOM 95 C THR A 6 34.314 25.909 -15.880 1.00 0.00 C ATOM 96 O THR A 6 33.798 26.172 -14.784 1.00 0.00 O ATOM 97 CB THR A 6 32.439 26.033 -17.687 1.00 0.00 C ATOM 98 OG1 THR A 6 31.430 25.242 -18.314 1.00 0.00 O ATOM 99 CG2 THR A 6 33.018 26.889 -18.813 1.00 0.00 C ATOM 0 H THR A 6 32.057 24.305 -15.708 1.00 0.00 H new ATOM 0 HA THR A 6 34.208 24.842 -17.748 1.00 0.00 H new ATOM 0 HB THR A 6 32.038 26.655 -16.887 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.777 25.829 -18.749 1.00 0.00 H new ATOM 0 HG21 THR A 6 32.221 27.476 -19.270 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.776 27.560 -18.408 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.470 26.243 -19.565 1.00 0.00 H new ATOM 107 N ILE A 7 35.566 26.266 -16.226 1.00 0.00 N ATOM 108 CA ILE A 7 36.562 26.754 -15.239 1.00 0.00 C ATOM 109 C ILE A 7 37.119 28.041 -15.978 1.00 0.00 C ATOM 110 O ILE A 7 37.983 27.798 -16.831 1.00 0.00 O ATOM 111 CB ILE A 7 37.586 25.618 -14.775 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.967 24.315 -14.115 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.619 26.168 -13.751 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.428 23.237 -15.041 1.00 0.00 C ATOM 0 H ILE A 7 35.917 26.227 -17.183 1.00 0.00 H new ATOM 0 HA ILE A 7 36.185 27.021 -14.252 1.00 0.00 H new ATOM 0 HB ILE A 7 38.030 25.323 -15.726 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.733 23.863 -13.485 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.156 24.626 -13.456 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.300 25.369 -13.457 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.187 26.979 -14.207 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.095 26.541 -12.871 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.038 22.410 -14.448 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.629 23.651 -15.655 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.230 22.876 -15.685 1.00 0.00 H new ATOM 140 N SER A 9 37.742 30.515 -18.765 1.00 0.00 N ATOM 141 CA SER A 9 37.331 30.569 -20.197 1.00 0.00 C ATOM 142 C SER A 9 37.350 29.179 -20.909 1.00 0.00 C ATOM 143 O SER A 9 37.151 29.133 -22.132 1.00 0.00 O ATOM 144 CB SER A 9 38.260 31.585 -20.890 1.00 0.00 C ATOM 145 OG SER A 9 38.078 32.889 -20.353 1.00 0.00 O ATOM 0 HA SER A 9 36.289 30.881 -20.261 1.00 0.00 H new ATOM 0 HB2 SER A 9 39.298 31.278 -20.765 1.00 0.00 H new ATOM 0 HB3 SER A 9 38.058 31.597 -21.961 1.00 0.00 H new ATOM 0 HG SER A 9 37.927 32.827 -19.387 1.00 0.00 H new ATOM 151 N TYR A 10 37.548 28.060 -20.165 1.00 0.00 N ATOM 152 CA TYR A 10 37.822 26.725 -20.746 1.00 0.00 C ATOM 153 C TYR A 10 36.680 25.772 -20.327 1.00 0.00 C ATOM 154 O TYR A 10 36.402 25.655 -19.125 1.00 0.00 O ATOM 155 CB TYR A 10 39.202 26.246 -20.202 1.00 0.00 C ATOM 156 CG TYR A 10 39.968 25.316 -21.162 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.760 23.942 -21.137 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.886 25.847 -22.064 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.456 23.117 -21.998 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.579 25.015 -22.921 1.00 0.00 C ATOM 161 CZ TYR A 10 41.364 23.652 -22.888 1.00 0.00 C ATOM 162 OH TYR A 10 42.052 22.830 -23.742 1.00 0.00 O ATOM 0 H TYR A 10 37.522 28.061 -19.145 1.00 0.00 H new ATOM 0 HA TYR A 10 37.864 26.750 -21.835 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.819 27.119 -19.989 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.047 25.727 -19.256 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.051 23.518 -20.441 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.057 26.913 -22.094 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.289 22.050 -21.975 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.291 25.432 -23.618 1.00 0.00 H new ATOM 0 HH TYR A 10 42.650 23.367 -24.303 1.00 0.00 H new ATOM 172 N THR A 11 36.043 25.092 -21.307 1.00 0.00 N ATOM 173 CA THR A 11 34.906 24.171 -21.066 1.00 0.00 C ATOM 174 C THR A 11 35.548 22.758 -21.015 1.00 0.00 C ATOM 175 O THR A 11 36.069 22.280 -22.031 1.00 0.00 O ATOM 176 CB THR A 11 33.846 24.340 -22.198 1.00 0.00 C ATOM 177 OG1 THR A 11 33.627 25.715 -22.509 1.00 0.00 O ATOM 178 CG2 THR A 11 32.450 23.767 -21.892 1.00 0.00 C ATOM 0 H THR A 11 36.303 25.166 -22.291 1.00 0.00 H new ATOM 0 HA THR A 11 34.364 24.366 -20.141 1.00 0.00 H new ATOM 0 HB THR A 11 34.289 23.778 -23.020 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.959 25.787 -23.223 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.792 23.938 -22.744 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.529 22.696 -21.704 1.00 0.00 H new ATOM 0 HG23 THR A 11 32.039 24.261 -21.011 1.00 0.00 H new ATOM 186 N PHE A 12 35.517 22.155 -19.816 1.00 0.00 N ATOM 187 CA PHE A 12 36.094 20.797 -19.581 1.00 0.00 C ATOM 188 C PHE A 12 34.880 19.842 -19.515 1.00 0.00 C ATOM 189 O PHE A 12 34.021 20.028 -18.644 1.00 0.00 O ATOM 190 CB PHE A 12 36.924 20.747 -18.281 1.00 0.00 C ATOM 191 CG PHE A 12 38.274 21.498 -18.288 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.330 22.833 -17.904 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.460 20.833 -18.578 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.546 23.470 -17.762 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.673 21.482 -18.453 1.00 0.00 C ATOM 196 CZ PHE A 12 40.717 22.796 -18.035 1.00 0.00 C ATOM 0 H PHE A 12 35.101 22.577 -18.986 1.00 0.00 H new ATOM 0 HA PHE A 12 36.785 20.515 -20.375 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.314 21.151 -17.473 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.118 19.701 -18.042 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.415 23.375 -17.715 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.433 19.803 -18.903 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.580 24.499 -17.436 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.590 20.959 -18.683 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.668 23.296 -17.922 1.00 0.00 H new ATOM 206 N ARG A 13 34.795 18.843 -20.425 1.00 0.00 N ATOM 207 CA ARG A 13 33.549 18.032 -20.603 1.00 0.00 C ATOM 208 C ARG A 13 33.965 16.547 -20.787 1.00 0.00 C ATOM 209 O ARG A 13 34.703 16.253 -21.735 1.00 0.00 O ATOM 210 CB ARG A 13 32.628 18.510 -21.775 1.00 0.00 C ATOM 211 CG ARG A 13 32.311 20.016 -21.967 1.00 0.00 C ATOM 212 CD ARG A 13 31.355 20.399 -23.115 1.00 0.00 C ATOM 213 NE ARG A 13 31.977 20.333 -24.469 1.00 0.00 N ATOM 214 CZ ARG A 13 31.327 20.414 -25.659 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.006 20.572 -25.829 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.065 20.331 -26.750 1.00 0.00 N ATOM 0 H ARG A 13 35.560 18.575 -21.044 1.00 0.00 H new ATOM 0 HA ARG A 13 32.938 18.162 -19.710 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.079 18.156 -22.702 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.675 17.993 -21.666 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.887 20.392 -21.036 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.253 20.541 -22.124 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.490 19.736 -23.091 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.986 21.410 -22.945 1.00 0.00 H new ATOM 0 HE ARG A 13 32.990 20.216 -24.505 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.392 20.643 -25.017 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.615 20.621 -26.770 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.075 20.212 -26.675 1.00 0.00 H new ATOM 0 HH22 ARG A 13 31.625 20.386 -27.669 1.00 0.00 H new ATOM 230 N GLY A 14 33.493 15.650 -19.889 1.00 0.00 N ATOM 231 CA GLY A 14 33.855 14.207 -19.911 1.00 0.00 C ATOM 232 C GLY A 14 33.023 13.247 -18.969 1.00 0.00 C ATOM 233 O GLY A 14 32.159 13.807 -18.281 1.00 0.00 O ATOM 0 H GLY A 14 32.855 15.900 -19.133 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.755 13.848 -20.935 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.908 14.117 -19.643 1.00 0.00 H new ATOM 237 N PRO A 15 33.186 11.866 -18.860 1.00 0.00 N ATOM 238 CA PRO A 15 32.288 11.009 -18.027 1.00 0.00 C ATOM 239 C PRO A 15 32.658 10.986 -16.503 1.00 0.00 C ATOM 240 O PRO A 15 33.792 11.305 -16.130 1.00 0.00 O ATOM 241 CB PRO A 15 32.372 9.647 -18.742 1.00 0.00 C ATOM 242 CG PRO A 15 33.782 9.569 -19.304 1.00 0.00 C ATOM 243 CD PRO A 15 34.082 11.014 -19.698 1.00 0.00 C ATOM 0 HA PRO A 15 31.266 11.382 -17.970 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.180 8.828 -18.049 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.629 9.574 -19.536 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.491 9.198 -18.563 1.00 0.00 H new ATOM 0 HG3 PRO A 15 33.837 8.898 -20.161 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.130 11.257 -19.520 1.00 0.00 H new ATOM 0 HD3 PRO A 15 33.893 11.176 -20.759 1.00 0.00 H new ATOM 251 N GLY A 16 31.666 10.603 -15.666 1.00 0.00 N ATOM 252 CA GLY A 16 31.800 10.511 -14.187 1.00 0.00 C ATOM 253 C GLY A 16 31.645 11.891 -13.529 1.00 0.00 C ATOM 254 O GLY A 16 32.640 12.620 -13.501 1.00 0.00 O ATOM 0 H GLY A 16 30.737 10.345 -16.000 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.046 9.830 -13.792 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.773 10.091 -13.933 1.00 0.00 H new ATOM 258 N CYS A 17 30.428 12.224 -13.045 1.00 0.00 N ATOM 259 CA CYS A 17 30.064 13.608 -12.634 1.00 0.00 C ATOM 260 C CYS A 17 30.114 13.848 -11.070 1.00 0.00 C ATOM 261 O CYS A 17 29.084 13.560 -10.444 1.00 0.00 O ATOM 262 CB CYS A 17 28.783 14.010 -13.369 1.00 0.00 C ATOM 263 SG CYS A 17 27.248 13.461 -12.629 1.00 0.00 S ATOM 0 H CYS A 17 29.672 11.550 -12.927 1.00 0.00 H new ATOM 0 HA CYS A 17 30.832 14.314 -12.951 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.758 15.097 -13.446 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.833 13.620 -14.385 1.00 0.00 H new ATOM 268 N PRO A 18 31.202 14.395 -10.393 1.00 0.00 N ATOM 269 CA PRO A 18 31.177 14.750 -8.943 1.00 0.00 C ATOM 270 C PRO A 18 30.555 16.167 -8.646 1.00 0.00 C ATOM 271 O PRO A 18 30.190 16.899 -9.575 1.00 0.00 O ATOM 272 CB PRO A 18 32.673 14.555 -8.585 1.00 0.00 C ATOM 273 CG PRO A 18 33.481 14.983 -9.807 1.00 0.00 C ATOM 274 CD PRO A 18 32.572 14.577 -10.956 1.00 0.00 C ATOM 0 HA PRO A 18 30.516 14.146 -8.321 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.943 15.153 -7.715 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.877 13.515 -8.332 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.682 16.054 -9.807 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.446 14.478 -9.854 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.570 15.341 -11.733 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.924 13.654 -11.417 1.00 0.00 H new ATOM 282 N THR A 19 30.480 16.540 -7.343 1.00 0.00 N ATOM 283 CA THR A 19 30.136 17.912 -6.855 1.00 0.00 C ATOM 284 C THR A 19 31.185 19.005 -7.250 1.00 0.00 C ATOM 285 O THR A 19 32.334 18.666 -7.564 1.00 0.00 O ATOM 286 CB THR A 19 29.913 17.879 -5.303 1.00 0.00 C ATOM 287 OG1 THR A 19 30.813 17.009 -4.621 1.00 0.00 O ATOM 288 CG2 THR A 19 28.485 17.593 -4.867 1.00 0.00 C ATOM 0 H THR A 19 30.660 15.886 -6.581 1.00 0.00 H new ATOM 0 HA THR A 19 29.213 18.204 -7.356 1.00 0.00 H new ATOM 0 HB THR A 19 30.132 18.905 -5.007 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.626 17.033 -3.659 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.431 17.590 -3.778 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.823 18.364 -5.262 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.176 16.619 -5.248 1.00 0.00 H new ATOM 296 N VAL A 20 30.763 20.301 -7.210 1.00 0.00 N ATOM 297 CA VAL A 20 31.628 21.459 -7.593 1.00 0.00 C ATOM 298 C VAL A 20 31.532 22.628 -6.547 1.00 0.00 C ATOM 299 O VAL A 20 30.508 22.789 -5.872 1.00 0.00 O ATOM 300 CB VAL A 20 31.458 21.933 -9.103 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.053 20.960 -10.147 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.051 22.419 -9.554 1.00 0.00 C ATOM 0 H VAL A 20 29.825 20.572 -6.915 1.00 0.00 H new ATOM 0 HA VAL A 20 32.654 21.092 -7.556 1.00 0.00 H new ATOM 0 HB VAL A 20 32.066 22.838 -9.079 1.00 0.00 H new ATOM 0 HG11 VAL A 20 31.894 21.359 -11.149 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.122 20.844 -9.968 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.563 19.990 -10.061 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.086 22.710 -10.604 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.329 21.613 -9.424 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.751 23.275 -8.950 1.00 0.00 H new ATOM 312 N LYS A 21 32.629 23.420 -6.448 1.00 0.00 N ATOM 313 CA LYS A 21 32.757 24.590 -5.550 1.00 0.00 C ATOM 314 C LYS A 21 32.124 25.922 -6.125 1.00 0.00 C ATOM 315 O LYS A 21 31.943 25.937 -7.351 1.00 0.00 O ATOM 316 CB LYS A 21 34.263 24.769 -5.167 1.00 0.00 C ATOM 317 CG LYS A 21 35.443 24.983 -6.166 1.00 0.00 C ATOM 318 CD LYS A 21 35.420 26.276 -7.008 1.00 0.00 C ATOM 319 CE LYS A 21 36.741 26.591 -7.729 1.00 0.00 C ATOM 320 NZ LYS A 21 36.652 27.877 -8.438 1.00 0.00 N ATOM 0 H LYS A 21 33.468 23.257 -7.005 1.00 0.00 H new ATOM 0 HA LYS A 21 32.169 24.386 -4.655 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.295 25.620 -4.487 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.526 23.886 -4.585 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.374 24.963 -5.600 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.467 24.134 -6.849 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.626 26.197 -7.750 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.167 27.113 -6.358 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.557 26.624 -7.007 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.974 25.795 -8.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.375 27.913 -9.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.709 27.973 -8.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.809 28.655 -7.766 1.00 0.00 H new ATOM 334 N PRO A 22 31.821 27.076 -5.394 1.00 0.00 N ATOM 335 CA PRO A 22 31.250 28.319 -6.001 1.00 0.00 C ATOM 336 C PRO A 22 32.212 28.983 -7.022 1.00 0.00 C ATOM 337 O PRO A 22 33.378 29.207 -6.677 1.00 0.00 O ATOM 338 CB PRO A 22 30.950 29.236 -4.802 1.00 0.00 C ATOM 339 CG PRO A 22 30.806 28.281 -3.624 1.00 0.00 C ATOM 340 CD PRO A 22 31.844 27.205 -3.915 1.00 0.00 C ATOM 0 HA PRO A 22 30.355 28.105 -6.586 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.755 29.952 -4.637 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.039 29.812 -4.960 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.000 28.781 -2.675 1.00 0.00 H new ATOM 0 HG3 PRO A 22 29.801 27.864 -3.565 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.831 27.495 -3.555 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.590 26.263 -3.428 1.00 0.00 H new ATOM 358 N VAL A 24 32.815 27.346 -10.342 1.00 0.00 N ATOM 359 CA VAL A 24 32.676 26.182 -11.277 1.00 0.00 C ATOM 360 C VAL A 24 31.208 25.666 -11.064 1.00 0.00 C ATOM 361 O VAL A 24 30.835 25.356 -9.925 1.00 0.00 O ATOM 362 CB VAL A 24 33.768 25.063 -11.015 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.714 23.850 -11.999 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.253 25.540 -10.965 1.00 0.00 C ATOM 0 HA VAL A 24 32.848 26.471 -12.314 1.00 0.00 H new ATOM 0 HB VAL A 24 33.468 24.754 -10.014 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.498 23.138 -11.742 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.742 23.363 -11.923 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.865 24.202 -13.019 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.904 24.685 -10.780 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.520 26.000 -11.917 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.374 26.269 -10.163 1.00 0.00 H new ATOM 374 N THR A 25 30.423 25.586 -12.157 1.00 0.00 N ATOM 375 CA THR A 25 29.008 25.192 -12.133 1.00 0.00 C ATOM 376 C THR A 25 28.882 24.165 -13.294 1.00 0.00 C ATOM 377 O THR A 25 28.830 24.491 -14.487 1.00 0.00 O ATOM 378 CB THR A 25 28.044 26.382 -12.332 1.00 0.00 C ATOM 379 OG1 THR A 25 28.406 27.133 -13.484 1.00 0.00 O ATOM 380 CG2 THR A 25 27.838 27.350 -11.149 1.00 0.00 C ATOM 0 H THR A 25 30.764 25.798 -13.095 1.00 0.00 H new ATOM 0 HA THR A 25 28.727 24.781 -11.163 1.00 0.00 H new ATOM 0 HB THR A 25 27.081 25.884 -12.443 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.670 26.522 -14.203 1.00 0.00 H new ATOM 0 HG21 THR A 25 27.136 28.133 -11.437 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.439 26.802 -10.295 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.793 27.801 -10.877 1.00 0.00 H new ATOM 388 N ILE A 26 28.772 22.917 -12.846 1.00 0.00 N ATOM 389 CA ILE A 26 28.687 21.675 -13.653 1.00 0.00 C ATOM 390 C ILE A 26 27.316 21.508 -14.402 1.00 0.00 C ATOM 391 O ILE A 26 26.310 22.107 -14.000 1.00 0.00 O ATOM 392 CB ILE A 26 29.071 20.505 -12.622 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.679 19.230 -13.321 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.949 20.047 -11.603 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.855 18.593 -12.543 1.00 0.00 C ATOM 0 H ILE A 26 28.736 22.719 -11.846 1.00 0.00 H new ATOM 0 HA ILE A 26 29.374 21.672 -14.499 1.00 0.00 H new ATOM 0 HB ILE A 26 29.832 21.006 -12.024 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.893 18.486 -13.446 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.021 19.503 -14.319 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.338 19.253 -10.966 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.650 20.894 -10.986 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.085 19.678 -12.155 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.221 17.721 -13.086 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.660 19.321 -12.441 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.514 18.288 -11.554 1.00 0.00 H new ATOM 407 N ARG A 27 27.310 20.645 -15.438 1.00 0.00 N ATOM 408 CA ARG A 27 26.073 20.118 -16.064 1.00 0.00 C ATOM 409 C ARG A 27 26.402 18.626 -16.240 1.00 0.00 C ATOM 410 O ARG A 27 27.138 18.199 -17.132 1.00 0.00 O ATOM 411 CB ARG A 27 25.704 20.830 -17.363 1.00 0.00 C ATOM 412 CG ARG A 27 24.432 20.418 -18.117 1.00 0.00 C ATOM 413 CD ARG A 27 24.082 21.220 -19.386 1.00 0.00 C ATOM 414 NE ARG A 27 23.416 22.522 -19.096 1.00 0.00 N ATOM 415 CZ ARG A 27 22.976 23.422 -20.013 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.061 23.300 -21.346 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.410 24.521 -19.548 1.00 0.00 N ATOM 0 H ARG A 27 28.164 20.291 -15.868 1.00 0.00 H new ATOM 0 HA ARG A 27 25.179 20.282 -15.462 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.621 21.894 -17.140 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.543 20.713 -18.049 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.527 19.368 -18.395 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.591 20.490 -17.428 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.994 21.405 -19.954 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.429 20.619 -20.019 1.00 0.00 H new ATOM 0 HE ARG A 27 23.277 22.760 -18.114 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.489 22.470 -21.756 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.698 24.038 -21.950 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.320 24.662 -18.542 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.063 25.229 -20.195 1.00 0.00 H new ATOM 431 N CYS A 28 25.765 17.887 -15.350 1.00 0.00 N ATOM 432 CA CYS A 28 25.764 16.408 -15.354 1.00 0.00 C ATOM 433 C CYS A 28 24.488 15.983 -16.110 1.00 0.00 C ATOM 434 O CYS A 28 23.371 16.252 -15.654 1.00 0.00 O ATOM 435 CB CYS A 28 25.858 15.879 -13.920 1.00 0.00 C ATOM 436 SG CYS A 28 25.844 14.074 -13.912 1.00 0.00 S ATOM 0 H CYS A 28 25.221 18.289 -14.586 1.00 0.00 H new ATOM 0 HA CYS A 28 26.628 15.980 -15.861 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.771 16.244 -13.450 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.023 16.258 -13.330 1.00 0.00 H new ATOM 441 N GLU A 29 24.706 15.370 -17.291 1.00 0.00 N ATOM 442 CA GLU A 29 23.653 15.112 -18.315 1.00 0.00 C ATOM 443 C GLU A 29 22.746 13.938 -17.899 1.00 0.00 C ATOM 444 O GLU A 29 21.509 14.116 -17.883 1.00 0.00 O ATOM 445 CB GLU A 29 24.280 14.822 -19.718 1.00 0.00 C ATOM 446 CG GLU A 29 24.899 16.001 -20.511 1.00 0.00 C ATOM 447 CD GLU A 29 23.884 16.933 -21.174 1.00 0.00 C ATOM 448 OE1 GLU A 29 23.127 17.613 -20.448 1.00 0.00 O ATOM 449 OE2 GLU A 29 23.842 16.987 -22.422 1.00 0.00 O ATOM 450 OXT GLU A 29 23.269 12.845 -17.591 1.00 0.00 O ATOM 0 H GLU A 29 25.627 15.033 -17.571 1.00 0.00 H new ATOM 0 HA GLU A 29 23.048 16.016 -18.384 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.057 14.069 -19.584 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.505 14.374 -20.341 1.00 0.00 H new ATOM 0 HG2 GLU A 29 25.522 16.587 -19.835 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.557 15.597 -21.281 1.00 0.00 H new