USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 306 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 THR N :NH3+ 158:sc= 0.0519 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0386 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0426 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 163:sc= -0.034 (180deg=-0.283) USER MOD Single : A 10 GLN : amide:sc= -0.0166 X(o=-0.017,f=-0.45) USER MOD Single : A 24 CYS SG : rot -43:sc= -0.841 USER MOD Single : A 25 THR OG1 : rot -84:sc= 1.22 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 173:sc= 1.21 (180deg=1.05) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -21.789 -4.326 -3.133 1.00 0.00 N ATOM 2 CA THR A 1 -21.262 -3.244 -2.281 1.00 0.00 C ATOM 3 C THR A 1 -22.085 -1.974 -2.470 1.00 0.00 C ATOM 4 O THR A 1 -21.861 -1.209 -3.410 1.00 0.00 O ATOM 5 CB THR A 1 -19.788 -2.960 -2.619 1.00 0.00 C ATOM 6 OG1 THR A 1 -19.050 -4.189 -2.631 1.00 0.00 O ATOM 7 CG2 THR A 1 -19.173 -2.005 -1.608 1.00 0.00 C ATOM 0 H1 THR A 1 -21.046 -5.037 -3.291 1.00 0.00 H new ATOM 0 H2 THR A 1 -22.602 -4.773 -2.663 1.00 0.00 H new ATOM 0 H3 THR A 1 -22.091 -3.932 -4.047 1.00 0.00 H new ATOM 0 HA THR A 1 -21.331 -3.564 -1.241 1.00 0.00 H new ATOM 0 HB THR A 1 -19.744 -2.495 -3.604 1.00 0.00 H new ATOM 0 HG1 THR A 1 -18.112 -4.005 -2.848 1.00 0.00 H new ATOM 0 HG21 THR A 1 -18.131 -1.820 -1.869 1.00 0.00 H new ATOM 0 HG22 THR A 1 -19.722 -1.063 -1.617 1.00 0.00 H new ATOM 0 HG23 THR A 1 -19.225 -2.446 -0.613 1.00 0.00 H new ATOM 17 N TRP A 2 -23.044 -1.754 -1.585 1.00 0.00 N ATOM 18 CA TRP A 2 -23.926 -0.603 -1.699 1.00 0.00 C ATOM 19 C TRP A 2 -23.819 0.285 -0.467 1.00 0.00 C ATOM 20 O TRP A 2 -23.686 1.506 -0.573 1.00 0.00 O ATOM 21 CB TRP A 2 -25.368 -1.071 -1.905 1.00 0.00 C ATOM 22 CG TRP A 2 -26.299 0.016 -2.346 1.00 0.00 C ATOM 23 CD1 TRP A 2 -26.633 0.337 -3.630 1.00 0.00 C ATOM 24 CD2 TRP A 2 -27.016 0.925 -1.507 1.00 0.00 C ATOM 25 NE1 TRP A 2 -27.515 1.390 -3.638 1.00 0.00 N ATOM 26 CE2 TRP A 2 -27.765 1.768 -2.346 1.00 0.00 C ATOM 27 CE3 TRP A 2 -27.096 1.105 -0.125 1.00 0.00 C ATOM 28 CZ2 TRP A 2 -28.585 2.776 -1.847 1.00 0.00 C ATOM 29 CZ3 TRP A 2 -27.907 2.105 0.371 1.00 0.00 C ATOM 30 CH2 TRP A 2 -28.643 2.930 -0.489 1.00 0.00 C ATOM 0 H TRP A 2 -23.231 -2.355 -0.782 1.00 0.00 H new ATOM 0 HA TRP A 2 -23.621 -0.013 -2.563 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -25.379 -1.869 -2.647 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -25.738 -1.498 -0.973 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -26.259 -0.164 -4.511 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -27.918 1.820 -4.471 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -26.533 0.472 0.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -29.154 3.413 -2.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -27.975 2.254 1.439 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -29.270 3.704 -0.071 1.00 0.00 H new ATOM 41 N SER A 3 -23.867 -0.334 0.697 1.00 0.00 N ATOM 42 CA SER A 3 -23.805 0.397 1.950 1.00 0.00 C ATOM 43 C SER A 3 -22.362 0.773 2.280 1.00 0.00 C ATOM 44 O SER A 3 -22.063 1.935 2.558 1.00 0.00 O ATOM 45 CB SER A 3 -24.416 -0.440 3.081 1.00 0.00 C ATOM 46 OG SER A 3 -24.448 0.274 4.307 1.00 0.00 O ATOM 0 H SER A 3 -23.949 -1.345 0.802 1.00 0.00 H new ATOM 0 HA SER A 3 -24.382 1.316 1.847 1.00 0.00 H new ATOM 0 HB2 SER A 3 -25.428 -0.737 2.807 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.838 -1.356 3.209 1.00 0.00 H new ATOM 0 HG SER A 3 -24.845 -0.290 5.004 1.00 0.00 H new ATOM 52 N GLY A 4 -21.468 -0.202 2.213 1.00 0.00 N ATOM 53 CA GLY A 4 -20.083 0.036 2.571 1.00 0.00 C ATOM 54 C GLY A 4 -19.247 0.506 1.397 1.00 0.00 C ATOM 55 O GLY A 4 -18.195 -0.062 1.110 1.00 0.00 O ATOM 0 H GLY A 4 -21.676 -1.156 1.917 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.040 0.783 3.364 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.653 -0.881 2.973 1.00 0.00 H new ATOM 59 N THR A 5 -19.706 1.552 0.730 1.00 0.00 N ATOM 60 CA THR A 5 -19.010 2.088 -0.428 1.00 0.00 C ATOM 61 C THR A 5 -17.688 2.732 -0.033 1.00 0.00 C ATOM 62 O THR A 5 -16.644 2.462 -0.635 1.00 0.00 O ATOM 63 CB THR A 5 -19.888 3.116 -1.156 1.00 0.00 C ATOM 64 OG1 THR A 5 -20.599 3.909 -0.195 1.00 0.00 O ATOM 65 CG2 THR A 5 -20.870 2.423 -2.086 1.00 0.00 C ATOM 0 H THR A 5 -20.563 2.049 0.973 1.00 0.00 H new ATOM 0 HA THR A 5 -18.800 1.255 -1.098 1.00 0.00 H new ATOM 0 HB THR A 5 -19.246 3.761 -1.755 1.00 0.00 H new ATOM 0 HG1 THR A 5 -21.157 4.566 -0.662 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.482 3.170 -2.591 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.321 1.842 -2.827 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.512 1.759 -1.508 1.00 0.00 H new ATOM 73 N LYS A 6 -17.731 3.576 0.989 1.00 0.00 N ATOM 74 CA LYS A 6 -16.527 4.224 1.489 1.00 0.00 C ATOM 75 C LYS A 6 -15.641 3.206 2.191 1.00 0.00 C ATOM 76 O LYS A 6 -14.416 3.315 2.172 1.00 0.00 O ATOM 77 CB LYS A 6 -16.872 5.364 2.447 1.00 0.00 C ATOM 78 CG LYS A 6 -17.723 6.453 1.818 1.00 0.00 C ATOM 79 CD LYS A 6 -17.931 7.609 2.778 1.00 0.00 C ATOM 80 CE LYS A 6 -18.797 8.694 2.166 1.00 0.00 C ATOM 81 NZ LYS A 6 -18.948 9.860 3.074 1.00 0.00 N ATOM 0 H LYS A 6 -18.585 3.827 1.487 1.00 0.00 H new ATOM 0 HA LYS A 6 -15.990 4.645 0.639 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -17.399 4.955 3.309 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -15.948 5.807 2.819 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -17.243 6.814 0.909 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -18.689 6.041 1.526 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -18.397 7.244 3.693 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -16.965 8.029 3.058 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -18.357 9.022 1.224 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -19.780 8.285 1.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -19.546 10.579 2.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -19.391 9.553 3.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -18.012 10.266 3.276 1.00 0.00 H new ATOM 95 N LYS A 7 -16.272 2.205 2.795 1.00 0.00 N ATOM 96 CA LYS A 7 -15.543 1.127 3.449 1.00 0.00 C ATOM 97 C LYS A 7 -14.742 0.338 2.421 1.00 0.00 C ATOM 98 O LYS A 7 -13.631 -0.117 2.690 1.00 0.00 O ATOM 99 CB LYS A 7 -16.507 0.199 4.191 1.00 0.00 C ATOM 100 CG LYS A 7 -17.412 0.925 5.173 1.00 0.00 C ATOM 101 CD LYS A 7 -18.309 -0.039 5.935 1.00 0.00 C ATOM 102 CE LYS A 7 -17.523 -0.851 6.952 1.00 0.00 C ATOM 103 NZ LYS A 7 -16.986 0.000 8.048 1.00 0.00 N ATOM 0 H LYS A 7 -17.287 2.119 2.845 1.00 0.00 H new ATOM 0 HA LYS A 7 -14.856 1.563 4.174 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -17.123 -0.329 3.463 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -15.932 -0.555 4.728 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -16.803 1.490 5.879 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -18.028 1.646 4.635 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -19.095 0.519 6.444 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -18.800 -0.712 5.232 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -18.166 -1.623 7.374 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.699 -1.360 6.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.714 -0.601 8.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -16.152 0.520 7.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -17.715 0.676 8.352 1.00 0.00 H new ATOM 117 N ARG A 8 -15.311 0.197 1.233 1.00 0.00 N ATOM 118 CA ARG A 8 -14.638 -0.485 0.142 1.00 0.00 C ATOM 119 C ARG A 8 -13.531 0.409 -0.415 1.00 0.00 C ATOM 120 O ARG A 8 -12.478 -0.071 -0.820 1.00 0.00 O ATOM 121 CB ARG A 8 -15.654 -0.852 -0.949 1.00 0.00 C ATOM 122 CG ARG A 8 -15.200 -1.952 -1.902 1.00 0.00 C ATOM 123 CD ARG A 8 -14.235 -1.446 -2.962 1.00 0.00 C ATOM 124 NE ARG A 8 -14.853 -0.457 -3.845 1.00 0.00 N ATOM 125 CZ ARG A 8 -14.453 -0.222 -5.093 1.00 0.00 C ATOM 126 NH1 ARG A 8 -13.448 -0.918 -5.615 1.00 0.00 N ATOM 127 NH2 ARG A 8 -15.062 0.704 -5.822 1.00 0.00 N ATOM 0 H ARG A 8 -16.240 0.548 1.001 1.00 0.00 H new ATOM 0 HA ARG A 8 -14.185 -1.407 0.508 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -16.582 -1.165 -0.471 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -15.881 0.042 -1.530 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -14.722 -2.748 -1.331 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -16.072 -2.389 -2.389 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -13.365 -1.004 -2.477 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -13.877 -2.287 -3.556 1.00 0.00 H new ATOM 0 HE ARG A 8 -15.637 0.085 -3.483 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.981 -1.634 -5.059 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.144 -0.736 -6.571 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.837 1.236 -5.426 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.755 0.884 -6.778 1.00 0.00 H new ATOM 141 N ALA A 9 -13.769 1.713 -0.402 1.00 0.00 N ATOM 142 CA ALA A 9 -12.797 2.673 -0.908 1.00 0.00 C ATOM 143 C ALA A 9 -11.565 2.740 -0.008 1.00 0.00 C ATOM 144 O ALA A 9 -10.431 2.775 -0.490 1.00 0.00 O ATOM 145 CB ALA A 9 -13.432 4.048 -1.035 1.00 0.00 C ATOM 0 H ALA A 9 -14.628 2.131 -0.046 1.00 0.00 H new ATOM 0 HA ALA A 9 -12.475 2.338 -1.894 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.695 4.756 -1.414 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -14.275 3.997 -1.725 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.783 4.378 -0.057 1.00 0.00 H new ATOM 151 N GLN A 10 -11.793 2.739 1.301 1.00 0.00 N ATOM 152 CA GLN A 10 -10.706 2.843 2.269 1.00 0.00 C ATOM 153 C GLN A 10 -9.898 1.551 2.337 1.00 0.00 C ATOM 154 O GLN A 10 -8.716 1.566 2.678 1.00 0.00 O ATOM 155 CB GLN A 10 -11.249 3.184 3.658 1.00 0.00 C ATOM 156 CG GLN A 10 -12.138 2.105 4.249 1.00 0.00 C ATOM 157 CD GLN A 10 -12.605 2.425 5.653 1.00 0.00 C ATOM 158 OE1 GLN A 10 -12.775 3.587 6.019 1.00 0.00 O ATOM 159 NE2 GLN A 10 -12.811 1.393 6.454 1.00 0.00 N ATOM 0 H GLN A 10 -12.722 2.667 1.717 1.00 0.00 H new ATOM 0 HA GLN A 10 -10.048 3.645 1.935 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -10.411 3.361 4.332 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -11.813 4.115 3.599 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.007 1.966 3.606 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.595 1.160 4.259 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -12.659 0.444 6.113 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -13.122 1.546 7.413 1.00 0.00 H new ATOM 168 N ARG A 11 -10.531 0.430 2.019 1.00 0.00 N ATOM 169 CA ARG A 11 -9.841 -0.852 2.055 1.00 0.00 C ATOM 170 C ARG A 11 -8.916 -0.987 0.848 1.00 0.00 C ATOM 171 O ARG A 11 -7.973 -1.772 0.865 1.00 0.00 O ATOM 172 CB ARG A 11 -10.834 -2.019 2.126 1.00 0.00 C ATOM 173 CG ARG A 11 -11.466 -2.401 0.799 1.00 0.00 C ATOM 174 CD ARG A 11 -12.553 -3.447 0.986 1.00 0.00 C ATOM 175 NE ARG A 11 -12.054 -4.657 1.638 1.00 0.00 N ATOM 176 CZ ARG A 11 -12.825 -5.510 2.312 1.00 0.00 C ATOM 177 NH1 ARG A 11 -14.126 -5.275 2.447 1.00 0.00 N ATOM 178 NH2 ARG A 11 -12.291 -6.595 2.860 1.00 0.00 N ATOM 0 H ARG A 11 -11.510 0.381 1.736 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.235 -0.889 2.960 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.320 -2.890 2.531 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.626 -1.761 2.829 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.889 -1.514 0.327 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.700 -2.786 0.126 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.362 -3.024 1.581 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.974 -3.708 0.015 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.057 -4.860 1.573 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.539 -4.439 2.034 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.712 -5.931 2.964 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.292 -6.775 2.765 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.880 -7.248 3.376 1.00 0.00 H new ATOM 192 N ILE A 12 -9.180 -0.199 -0.193 1.00 0.00 N ATOM 193 CA ILE A 12 -8.295 -0.148 -1.353 1.00 0.00 C ATOM 194 C ILE A 12 -6.992 0.538 -0.964 1.00 0.00 C ATOM 195 O ILE A 12 -5.917 0.201 -1.464 1.00 0.00 O ATOM 196 CB ILE A 12 -8.938 0.610 -2.536 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.264 -0.041 -2.927 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.992 0.641 -3.732 1.00 0.00 C ATOM 199 CD1 ILE A 12 -11.014 0.715 -4.001 1.00 0.00 C ATOM 0 H ILE A 12 -9.996 0.410 -0.256 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.106 -1.172 -1.674 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.131 1.636 -2.222 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.073 -1.056 -3.275 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.895 -0.121 -2.042 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.463 1.179 -4.555 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.067 1.145 -3.451 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.769 -0.379 -4.046 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.945 0.196 -4.229 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.237 1.722 -3.649 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.401 0.772 -4.901 1.00 0.00 H new ATOM 211 N LEU A 13 -7.105 1.491 -0.041 1.00 0.00 N ATOM 212 CA LEU A 13 -5.955 2.209 0.483 1.00 0.00 C ATOM 213 C LEU A 13 -4.971 1.221 1.097 1.00 0.00 C ATOM 214 O LEU A 13 -3.761 1.385 0.983 1.00 0.00 O ATOM 215 CB LEU A 13 -6.422 3.249 1.517 1.00 0.00 C ATOM 216 CG LEU A 13 -5.388 4.296 1.965 1.00 0.00 C ATOM 217 CD1 LEU A 13 -6.095 5.487 2.590 1.00 0.00 C ATOM 218 CD2 LEU A 13 -4.400 3.711 2.966 1.00 0.00 C ATOM 0 H LEU A 13 -7.996 1.783 0.361 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.448 2.737 -0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.282 3.776 1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.770 2.716 2.402 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.833 4.615 1.083 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.357 6.224 2.905 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.767 5.936 1.859 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.669 5.156 3.455 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.684 4.478 3.261 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.939 3.360 3.846 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.869 2.876 2.508 1.00 0.00 H new ATOM 230 N ILE A 14 -5.507 0.181 1.724 1.00 0.00 N ATOM 231 CA ILE A 14 -4.694 -0.878 2.307 1.00 0.00 C ATOM 232 C ILE A 14 -3.780 -1.496 1.252 1.00 0.00 C ATOM 233 O ILE A 14 -2.573 -1.628 1.457 1.00 0.00 O ATOM 234 CB ILE A 14 -5.586 -1.979 2.920 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.465 -1.388 4.025 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.739 -3.123 3.460 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.423 -2.385 4.636 1.00 0.00 C ATOM 0 H ILE A 14 -6.511 0.049 1.842 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.085 -0.434 3.095 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.231 -2.379 2.138 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.825 -0.984 4.810 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.034 -0.553 3.617 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.389 -3.887 3.887 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.154 -3.557 2.649 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.067 -2.746 4.231 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.013 -1.895 5.411 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.088 -2.771 3.864 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.860 -3.209 5.075 1.00 0.00 H new ATOM 249 N PHE A 15 -4.361 -1.839 0.111 1.00 0.00 N ATOM 250 CA PHE A 15 -3.618 -2.479 -0.965 1.00 0.00 C ATOM 251 C PHE A 15 -2.616 -1.519 -1.594 1.00 0.00 C ATOM 252 O PHE A 15 -1.506 -1.917 -1.954 1.00 0.00 O ATOM 253 CB PHE A 15 -4.577 -3.005 -2.031 1.00 0.00 C ATOM 254 CG PHE A 15 -5.458 -4.123 -1.550 1.00 0.00 C ATOM 255 CD1 PHE A 15 -5.045 -5.442 -1.647 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.699 -3.854 -1.001 1.00 0.00 C ATOM 257 CE1 PHE A 15 -5.855 -6.471 -1.204 1.00 0.00 C ATOM 258 CE2 PHE A 15 -7.513 -4.877 -0.555 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.091 -6.187 -0.657 1.00 0.00 C ATOM 0 H PHE A 15 -5.348 -1.684 -0.094 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.064 -3.315 -0.537 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.204 -2.185 -2.380 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.999 -3.352 -2.888 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.079 -5.669 -2.074 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.036 -2.831 -0.920 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.522 -7.495 -1.286 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.479 -4.652 -0.127 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.726 -6.989 -0.310 1.00 0.00 H new ATOM 269 N LEU A 16 -3.005 -0.257 -1.734 1.00 0.00 N ATOM 270 CA LEU A 16 -2.116 0.745 -2.305 1.00 0.00 C ATOM 271 C LEU A 16 -0.984 1.051 -1.326 1.00 0.00 C ATOM 272 O LEU A 16 0.149 1.304 -1.733 1.00 0.00 O ATOM 273 CB LEU A 16 -2.909 2.007 -2.722 1.00 0.00 C ATOM 274 CG LEU A 16 -3.128 3.093 -1.663 1.00 0.00 C ATOM 275 CD1 LEU A 16 -1.885 3.953 -1.523 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.324 3.957 -2.037 1.00 0.00 C ATOM 0 H LEU A 16 -3.923 0.094 -1.462 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.661 0.354 -3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.394 2.462 -3.568 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.887 1.685 -3.080 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.327 2.611 -0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.056 4.720 -0.767 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.043 3.329 -1.223 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.662 4.428 -2.478 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.470 4.725 -1.277 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.143 4.431 -3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.217 3.335 -2.100 1.00 0.00 H new ATOM 288 N LEU A 17 -1.293 0.999 -0.035 1.00 0.00 N ATOM 289 CA LEU A 17 -0.297 1.200 1.007 1.00 0.00 C ATOM 290 C LEU A 17 0.755 0.101 0.952 1.00 0.00 C ATOM 291 O LEU A 17 1.952 0.379 0.871 1.00 0.00 O ATOM 292 CB LEU A 17 -0.970 1.215 2.379 1.00 0.00 C ATOM 293 CG LEU A 17 -0.019 1.312 3.571 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.774 2.608 3.522 1.00 0.00 C ATOM 295 CD2 LEU A 17 -0.798 1.203 4.869 1.00 0.00 C ATOM 0 H LEU A 17 -2.234 0.818 0.315 1.00 0.00 H new ATOM 0 HA LEU A 17 0.193 2.160 0.843 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.661 2.057 2.417 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.566 0.308 2.483 1.00 0.00 H new ATOM 0 HG LEU A 17 0.689 0.485 3.522 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.445 2.657 4.380 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.358 2.643 2.602 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.089 3.455 3.549 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.111 1.273 5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.526 2.012 4.925 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.317 0.245 4.903 1.00 0.00 H new ATOM 307 N GLU A 18 0.293 -1.143 0.981 1.00 0.00 N ATOM 308 CA GLU A 18 1.178 -2.299 0.896 1.00 0.00 C ATOM 309 C GLU A 18 2.019 -2.243 -0.378 1.00 0.00 C ATOM 310 O GLU A 18 3.162 -2.700 -0.400 1.00 0.00 O ATOM 311 CB GLU A 18 0.368 -3.595 0.930 1.00 0.00 C ATOM 312 CG GLU A 18 -0.395 -3.812 2.227 1.00 0.00 C ATOM 313 CD GLU A 18 0.512 -3.874 3.439 1.00 0.00 C ATOM 314 OE1 GLU A 18 1.396 -4.756 3.483 1.00 0.00 O ATOM 315 OE2 GLU A 18 0.332 -3.059 4.367 1.00 0.00 O ATOM 0 H GLU A 18 -0.696 -1.378 1.063 1.00 0.00 H new ATOM 0 HA GLU A 18 1.847 -2.278 1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.339 -3.592 0.100 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.042 -4.437 0.771 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.115 -3.004 2.359 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.964 -4.739 2.157 1.00 0.00 H new ATOM 322 N PHE A 19 1.447 -1.683 -1.437 1.00 0.00 N ATOM 323 CA PHE A 19 2.168 -1.517 -2.688 1.00 0.00 C ATOM 324 C PHE A 19 3.288 -0.493 -2.525 1.00 0.00 C ATOM 325 O PHE A 19 4.443 -0.783 -2.820 1.00 0.00 O ATOM 326 CB PHE A 19 1.216 -1.086 -3.809 1.00 0.00 C ATOM 327 CG PHE A 19 1.882 -0.965 -5.151 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.211 -2.096 -5.880 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.187 0.278 -5.681 1.00 0.00 C ATOM 330 CE1 PHE A 19 2.827 -1.988 -7.111 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.802 0.391 -6.911 1.00 0.00 C ATOM 332 CZ PHE A 19 3.124 -0.744 -7.626 1.00 0.00 C ATOM 0 H PHE A 19 0.487 -1.337 -1.452 1.00 0.00 H new ATOM 0 HA PHE A 19 2.607 -2.477 -2.959 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.402 -1.807 -3.880 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.770 -0.127 -3.546 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.983 -3.073 -5.481 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.940 1.170 -5.124 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.076 -2.878 -7.670 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.031 1.367 -7.313 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.608 -0.658 -8.588 1.00 0.00 H new ATOM 342 N LEU A 20 2.943 0.695 -2.034 1.00 0.00 N ATOM 343 CA LEU A 20 3.910 1.777 -1.863 1.00 0.00 C ATOM 344 C LEU A 20 5.078 1.368 -0.971 1.00 0.00 C ATOM 345 O LEU A 20 6.237 1.535 -1.347 1.00 0.00 O ATOM 346 CB LEU A 20 3.220 3.010 -1.277 1.00 0.00 C ATOM 347 CG LEU A 20 2.675 4.021 -2.295 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.886 3.334 -3.397 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.802 5.039 -1.587 1.00 0.00 C ATOM 0 H LEU A 20 1.994 0.934 -1.746 1.00 0.00 H new ATOM 0 HA LEU A 20 4.312 2.012 -2.849 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.395 2.676 -0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.928 3.524 -0.627 1.00 0.00 H new ATOM 0 HG LEU A 20 3.523 4.525 -2.759 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.516 4.081 -4.099 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.532 2.631 -3.923 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.044 2.797 -2.961 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.417 5.755 -2.313 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.969 4.530 -1.102 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.392 5.565 -0.836 1.00 0.00 H new ATOM 361 N LEU A 21 4.779 0.809 0.198 1.00 0.00 N ATOM 362 CA LEU A 21 5.820 0.489 1.170 1.00 0.00 C ATOM 363 C LEU A 21 6.723 -0.644 0.686 1.00 0.00 C ATOM 364 O LEU A 21 7.806 -0.853 1.224 1.00 0.00 O ATOM 365 CB LEU A 21 5.211 0.158 2.540 1.00 0.00 C ATOM 366 CG LEU A 21 4.177 -0.973 2.568 1.00 0.00 C ATOM 367 CD1 LEU A 21 4.846 -2.341 2.610 1.00 0.00 C ATOM 368 CD2 LEU A 21 3.244 -0.803 3.755 1.00 0.00 C ATOM 0 H LEU A 21 3.833 0.570 0.494 1.00 0.00 H new ATOM 0 HA LEU A 21 6.444 1.376 1.279 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.021 -0.102 3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.742 1.060 2.933 1.00 0.00 H new ATOM 0 HG LEU A 21 3.595 -0.917 1.648 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.083 -3.119 2.629 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.471 -2.468 1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.464 -2.417 3.505 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.514 -1.613 3.763 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.822 -0.826 4.679 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.725 0.152 3.676 1.00 0.00 H new ATOM 380 N ASP A 22 6.271 -1.376 -0.321 1.00 0.00 N ATOM 381 CA ASP A 22 7.062 -2.466 -0.882 1.00 0.00 C ATOM 382 C ASP A 22 7.779 -2.017 -2.146 1.00 0.00 C ATOM 383 O ASP A 22 8.965 -2.283 -2.330 1.00 0.00 O ATOM 384 CB ASP A 22 6.176 -3.670 -1.194 1.00 0.00 C ATOM 385 CG ASP A 22 6.954 -4.817 -1.808 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.801 -5.412 -1.109 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.713 -5.136 -2.990 1.00 0.00 O ATOM 0 H ASP A 22 5.364 -1.238 -0.767 1.00 0.00 H new ATOM 0 HA ASP A 22 7.805 -2.756 -0.139 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.695 -4.011 -0.277 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.382 -3.366 -1.877 1.00 0.00 H new ATOM 392 N PHE A 23 7.052 -1.325 -3.007 1.00 0.00 N ATOM 393 CA PHE A 23 7.589 -0.858 -4.278 1.00 0.00 C ATOM 394 C PHE A 23 8.669 0.199 -4.061 1.00 0.00 C ATOM 395 O PHE A 23 9.663 0.244 -4.785 1.00 0.00 O ATOM 396 CB PHE A 23 6.455 -0.288 -5.138 1.00 0.00 C ATOM 397 CG PHE A 23 6.876 0.150 -6.512 1.00 0.00 C ATOM 398 CD1 PHE A 23 6.945 -0.761 -7.552 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.193 1.475 -6.766 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.322 -0.360 -8.818 1.00 0.00 C ATOM 401 CE2 PHE A 23 7.573 1.880 -8.030 1.00 0.00 C ATOM 402 CZ PHE A 23 7.638 0.962 -9.057 1.00 0.00 C ATOM 0 H PHE A 23 6.077 -1.071 -2.848 1.00 0.00 H new ATOM 0 HA PHE A 23 8.045 -1.703 -4.794 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.674 -1.043 -5.234 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.014 0.563 -4.618 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.701 -1.797 -7.371 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.142 2.199 -5.966 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.370 -1.081 -9.621 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.819 2.915 -8.214 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.936 1.277 -10.046 1.00 0.00 H new ATOM 412 N CYS A 24 8.485 1.032 -3.049 1.00 0.00 N ATOM 413 CA CYS A 24 9.392 2.144 -2.811 1.00 0.00 C ATOM 414 C CYS A 24 10.499 1.764 -1.827 1.00 0.00 C ATOM 415 O CYS A 24 11.155 2.634 -1.249 1.00 0.00 O ATOM 416 CB CYS A 24 8.605 3.348 -2.297 1.00 0.00 C ATOM 417 SG CYS A 24 9.502 4.915 -2.376 1.00 0.00 S ATOM 0 H CYS A 24 7.718 0.960 -2.381 1.00 0.00 H new ATOM 0 HA CYS A 24 9.872 2.404 -3.755 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.686 3.440 -2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.314 3.162 -1.263 1.00 0.00 H new ATOM 0 HG CYS A 24 10.727 4.734 -1.980 1.00 0.00 H new ATOM 423 N THR A 25 10.707 0.463 -1.637 1.00 0.00 N ATOM 424 CA THR A 25 11.816 -0.012 -0.816 1.00 0.00 C ATOM 425 C THR A 25 13.138 0.338 -1.482 1.00 0.00 C ATOM 426 O THR A 25 14.113 0.699 -0.820 1.00 0.00 O ATOM 427 CB THR A 25 11.753 -1.533 -0.584 1.00 0.00 C ATOM 428 OG1 THR A 25 11.551 -2.211 -1.832 1.00 0.00 O ATOM 429 CG2 THR A 25 10.645 -1.893 0.392 1.00 0.00 C ATOM 0 H THR A 25 10.127 -0.275 -2.037 1.00 0.00 H new ATOM 0 HA THR A 25 11.738 0.481 0.153 1.00 0.00 H new ATOM 0 HB THR A 25 12.701 -1.851 -0.151 1.00 0.00 H new ATOM 0 HG1 THR A 25 10.595 -2.220 -2.048 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.624 -2.973 0.537 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.829 -1.402 1.348 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.686 -1.562 -0.008 1.00 0.00 H new ATOM 437 N GLY A 26 13.155 0.232 -2.804 1.00 0.00 N ATOM 438 CA GLY A 26 14.305 0.650 -3.566 1.00 0.00 C ATOM 439 C GLY A 26 14.347 2.153 -3.707 1.00 0.00 C ATOM 440 O GLY A 26 14.051 2.695 -4.769 1.00 0.00 O ATOM 0 H GLY A 26 12.385 -0.139 -3.361 1.00 0.00 H new ATOM 0 HA2 GLY A 26 15.215 0.302 -3.077 1.00 0.00 H new ATOM 0 HA3 GLY A 26 14.278 0.190 -4.554 1.00 0.00 H new ATOM 444 N GLU A 27 14.712 2.825 -2.620 1.00 0.00 N ATOM 445 CA GLU A 27 14.749 4.285 -2.570 1.00 0.00 C ATOM 446 C GLU A 27 15.866 4.841 -3.440 1.00 0.00 C ATOM 447 O GLU A 27 16.017 6.054 -3.589 1.00 0.00 O ATOM 448 CB GLU A 27 14.917 4.745 -1.128 1.00 0.00 C ATOM 449 CG GLU A 27 16.142 4.169 -0.440 1.00 0.00 C ATOM 450 CD GLU A 27 16.256 4.616 0.998 1.00 0.00 C ATOM 451 OE1 GLU A 27 15.530 4.072 1.853 1.00 0.00 O ATOM 452 OE2 GLU A 27 17.068 5.515 1.283 1.00 0.00 O ATOM 0 H GLU A 27 14.991 2.374 -1.748 1.00 0.00 H new ATOM 0 HA GLU A 27 13.806 4.666 -2.962 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.979 5.833 -1.108 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.029 4.466 -0.561 1.00 0.00 H new ATOM 0 HG2 GLU A 27 16.099 3.081 -0.477 1.00 0.00 H new ATOM 0 HG3 GLU A 27 17.037 4.471 -0.984 1.00 0.00 H new ATOM 459 N ASP A 28 16.666 3.941 -3.982 1.00 0.00 N ATOM 460 CA ASP A 28 17.639 4.293 -5.008 1.00 0.00 C ATOM 461 C ASP A 28 16.909 4.788 -6.253 1.00 0.00 C ATOM 462 O ASP A 28 17.424 5.601 -7.018 1.00 0.00 O ATOM 463 CB ASP A 28 18.509 3.083 -5.357 1.00 0.00 C ATOM 464 CG ASP A 28 19.526 3.389 -6.438 1.00 0.00 C ATOM 465 OD1 ASP A 28 20.573 3.988 -6.118 1.00 0.00 O ATOM 466 OD2 ASP A 28 19.288 3.026 -7.609 1.00 0.00 O ATOM 0 H ASP A 28 16.663 2.953 -3.728 1.00 0.00 H new ATOM 0 HA ASP A 28 18.285 5.084 -4.628 1.00 0.00 H new ATOM 0 HB2 ASP A 28 19.028 2.743 -4.461 1.00 0.00 H new ATOM 0 HB3 ASP A 28 17.870 2.263 -5.686 1.00 0.00 H new ATOM 471 N SER A 29 15.700 4.283 -6.439 1.00 0.00 N ATOM 472 CA SER A 29 14.849 4.679 -7.547 1.00 0.00 C ATOM 473 C SER A 29 13.505 5.168 -7.012 1.00 0.00 C ATOM 474 O SER A 29 13.399 5.529 -5.837 1.00 0.00 O ATOM 475 CB SER A 29 14.644 3.491 -8.489 1.00 0.00 C ATOM 476 OG SER A 29 15.887 2.980 -8.946 1.00 0.00 O ATOM 0 H SER A 29 15.281 3.585 -5.824 1.00 0.00 H new ATOM 0 HA SER A 29 15.325 5.489 -8.100 1.00 0.00 H new ATOM 0 HB2 SER A 29 14.092 2.705 -7.973 1.00 0.00 H new ATOM 0 HB3 SER A 29 14.039 3.799 -9.341 1.00 0.00 H new ATOM 0 HG SER A 29 15.728 2.221 -9.545 1.00 0.00 H new ATOM 482 N VAL A 30 12.495 5.195 -7.881 1.00 0.00 N ATOM 483 CA VAL A 30 11.132 5.544 -7.500 1.00 0.00 C ATOM 484 C VAL A 30 11.020 7.013 -7.096 1.00 0.00 C ATOM 485 O VAL A 30 11.303 7.390 -5.957 1.00 0.00 O ATOM 486 CB VAL A 30 10.615 4.639 -6.360 1.00 0.00 C ATOM 487 CG1 VAL A 30 9.188 5.003 -5.973 1.00 0.00 C ATOM 488 CG2 VAL A 30 10.701 3.174 -6.762 1.00 0.00 C ATOM 0 H VAL A 30 12.602 4.974 -8.871 1.00 0.00 H new ATOM 0 HA VAL A 30 10.507 5.382 -8.378 1.00 0.00 H new ATOM 0 HB VAL A 30 11.251 4.799 -5.489 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.851 4.349 -5.168 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.155 6.039 -5.636 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.534 4.881 -6.837 1.00 0.00 H new ATOM 0 HG21 VAL A 30 10.333 2.551 -5.947 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.094 3.004 -7.651 1.00 0.00 H new ATOM 0 HG23 VAL A 30 11.738 2.916 -6.976 1.00 0.00 H new ATOM 498 N ASP A 31 10.581 7.837 -8.040 1.00 0.00 N ATOM 499 CA ASP A 31 10.382 9.266 -7.797 1.00 0.00 C ATOM 500 C ASP A 31 9.063 9.511 -7.073 1.00 0.00 C ATOM 501 O ASP A 31 8.578 10.642 -7.008 1.00 0.00 O ATOM 502 CB ASP A 31 10.398 10.062 -9.108 1.00 0.00 C ATOM 503 CG ASP A 31 11.785 10.209 -9.701 1.00 0.00 C ATOM 504 OD1 ASP A 31 12.618 10.925 -9.108 1.00 0.00 O ATOM 505 OD2 ASP A 31 12.046 9.627 -10.777 1.00 0.00 O ATOM 0 H ASP A 31 10.354 7.540 -8.989 1.00 0.00 H new ATOM 0 HA ASP A 31 11.207 9.607 -7.171 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.751 9.569 -9.833 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.980 11.052 -8.929 1.00 0.00 H new ATOM 510 N GLY A 32 8.479 8.445 -6.544 1.00 0.00 N ATOM 511 CA GLY A 32 7.258 8.565 -5.775 1.00 0.00 C ATOM 512 C GLY A 32 7.502 9.195 -4.421 1.00 0.00 C ATOM 513 O GLY A 32 6.567 9.688 -3.785 1.00 0.00 O ATOM 0 H GLY A 32 8.833 7.493 -6.635 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.537 9.166 -6.330 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.815 7.578 -5.641 1.00 0.00 H new ATOM 517 N LYS A 33 8.766 9.168 -3.991 1.00 0.00 N ATOM 518 CA LYS A 33 9.199 9.788 -2.747 1.00 0.00 C ATOM 519 C LYS A 33 8.699 9.004 -1.547 1.00 0.00 C ATOM 520 O LYS A 33 7.551 9.137 -1.123 1.00 0.00 O ATOM 521 CB LYS A 33 8.766 11.258 -2.671 1.00 0.00 C ATOM 522 CG LYS A 33 9.470 12.141 -3.692 1.00 0.00 C ATOM 523 CD LYS A 33 9.101 13.608 -3.533 1.00 0.00 C ATOM 524 CE LYS A 33 7.643 13.871 -3.872 1.00 0.00 C ATOM 525 NZ LYS A 33 7.313 15.317 -3.795 1.00 0.00 N ATOM 0 H LYS A 33 9.520 8.710 -4.504 1.00 0.00 H new ATOM 0 HA LYS A 33 10.289 9.769 -2.730 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.689 11.322 -2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.968 11.639 -1.670 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.549 12.026 -3.587 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.210 11.809 -4.697 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.296 13.921 -2.507 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.738 14.213 -4.178 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.431 13.502 -4.875 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.004 13.315 -3.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.310 15.457 -4.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.492 15.663 -2.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.905 15.845 -4.468 1.00 0.00 H new ATOM 539 N LYS A 34 9.579 8.158 -1.032 1.00 0.00 N ATOM 540 CA LYS A 34 9.297 7.356 0.156 1.00 0.00 C ATOM 541 C LYS A 34 8.795 8.222 1.311 1.00 0.00 C ATOM 542 O LYS A 34 7.915 7.809 2.067 1.00 0.00 O ATOM 543 CB LYS A 34 10.548 6.580 0.588 1.00 0.00 C ATOM 544 CG LYS A 34 11.760 7.463 0.847 1.00 0.00 C ATOM 545 CD LYS A 34 12.947 6.666 1.366 1.00 0.00 C ATOM 546 CE LYS A 34 12.647 6.010 2.706 1.00 0.00 C ATOM 547 NZ LYS A 34 13.876 5.487 3.354 1.00 0.00 N ATOM 0 H LYS A 34 10.509 8.006 -1.423 1.00 0.00 H new ATOM 0 HA LYS A 34 8.509 6.649 -0.104 1.00 0.00 H new ATOM 0 HB2 LYS A 34 10.320 6.017 1.493 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.798 5.853 -0.185 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.041 7.972 -0.075 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.498 8.235 1.570 1.00 0.00 H new ATOM 0 HD2 LYS A 34 13.216 5.900 0.639 1.00 0.00 H new ATOM 0 HD3 LYS A 34 13.809 7.325 1.469 1.00 0.00 H new ATOM 0 HE2 LYS A 34 12.169 6.734 3.366 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.938 5.195 2.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 13.649 5.155 4.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 14.254 4.696 2.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 14.588 6.243 3.409 1.00 0.00 H new ATOM 561 N ARG A 35 9.345 9.423 1.438 1.00 0.00 N ATOM 562 CA ARG A 35 8.936 10.330 2.496 1.00 0.00 C ATOM 563 C ARG A 35 7.787 11.214 2.025 1.00 0.00 C ATOM 564 O ARG A 35 7.999 12.243 1.377 1.00 0.00 O ATOM 565 CB ARG A 35 10.111 11.190 2.966 1.00 0.00 C ATOM 566 CG ARG A 35 9.782 12.057 4.171 1.00 0.00 C ATOM 567 CD ARG A 35 10.995 12.831 4.656 1.00 0.00 C ATOM 568 NE ARG A 35 10.692 13.641 5.836 1.00 0.00 N ATOM 569 CZ ARG A 35 11.585 14.395 6.475 1.00 0.00 C ATOM 570 NH1 ARG A 35 12.851 14.415 6.074 1.00 0.00 N ATOM 571 NH2 ARG A 35 11.211 15.116 7.528 1.00 0.00 N ATOM 0 H ARG A 35 10.072 9.788 0.823 1.00 0.00 H new ATOM 0 HA ARG A 35 8.594 9.732 3.340 1.00 0.00 H new ATOM 0 HB2 ARG A 35 10.951 10.540 3.214 1.00 0.00 H new ATOM 0 HB3 ARG A 35 10.434 11.830 2.145 1.00 0.00 H new ATOM 0 HG2 ARG A 35 8.986 12.755 3.911 1.00 0.00 H new ATOM 0 HG3 ARG A 35 9.404 11.429 4.978 1.00 0.00 H new ATOM 0 HD2 ARG A 35 11.799 12.134 4.891 1.00 0.00 H new ATOM 0 HD3 ARG A 35 11.357 13.477 3.856 1.00 0.00 H new ATOM 0 HE ARG A 35 9.736 13.628 6.192 1.00 0.00 H new ATOM 0 HH11 ARG A 35 13.142 13.852 5.275 1.00 0.00 H new ATOM 0 HH12 ARG A 35 13.533 14.993 6.565 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.242 15.091 7.845 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.893 15.694 8.019 1.00 0.00 H new ATOM 585 N GLN A 36 6.573 10.789 2.334 1.00 0.00 N ATOM 586 CA GLN A 36 5.382 11.556 2.011 1.00 0.00 C ATOM 587 C GLN A 36 4.773 12.128 3.280 1.00 0.00 C ATOM 588 O GLN A 36 4.106 11.372 4.016 1.00 0.00 O ATOM 589 CB GLN A 36 4.354 10.686 1.283 1.00 0.00 C ATOM 590 CG GLN A 36 4.787 10.256 -0.108 1.00 0.00 C ATOM 591 CD GLN A 36 3.735 9.427 -0.813 1.00 0.00 C ATOM 592 OE1 GLN A 36 3.728 8.200 -0.718 1.00 0.00 O ATOM 593 NE2 GLN A 36 2.832 10.090 -1.515 1.00 0.00 N ATOM 594 OXT GLN A 36 4.978 13.328 3.551 1.00 0.00 O ATOM 0 H GLN A 36 6.386 9.908 2.813 1.00 0.00 H new ATOM 0 HA GLN A 36 5.669 12.374 1.350 1.00 0.00 H new ATOM 0 HB2 GLN A 36 4.155 9.797 1.882 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.416 11.236 1.207 1.00 0.00 H new ATOM 0 HG2 GLN A 36 5.008 11.140 -0.706 1.00 0.00 H new ATOM 0 HG3 GLN A 36 5.710 9.681 -0.036 1.00 0.00 H new ATOM 0 HE21 GLN A 36 2.874 11.108 -1.568 1.00 0.00 H new ATOM 0 HE22 GLN A 36 2.094 9.584 -2.004 1.00 0.00 H new TER 603 GLN A 36