USER MOD reduce.3.24.130724 H: found=0, std=0, add=448, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 449 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 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.116 K(o=-0.12,f=-2!) USER MOD Single : A 23 GLN : amide:sc= -0.0747 K(o=-0.075,f=-1.5) USER MOD Single : A 29 SER OG : rot 180:sc=-0.00792 USER MOD Single : A 30 GLN : amide:sc= -0.0323 X(o=-0.032,f=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.861 USER MOD Single : A 44 TYR OH : rot -120:sc= -2.83! USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 88:sc= 1.44 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N MET A 3 5.742 2.049 0.706 1.00 0.00 N ATOM 20 CA MET A 3 6.127 2.379 2.073 1.00 0.00 C ATOM 21 C MET A 3 7.458 3.124 2.097 1.00 0.00 C ATOM 22 O MET A 3 7.560 4.212 2.662 1.00 0.00 O ATOM 23 CB MET A 3 6.225 1.108 2.919 1.00 0.00 C ATOM 24 CG MET A 3 5.530 1.220 4.266 1.00 0.00 C ATOM 25 SD MET A 3 6.688 1.213 5.648 1.00 0.00 S ATOM 26 CE MET A 3 5.688 0.453 6.924 1.00 0.00 C ATOM 0 HA MET A 3 5.359 3.028 2.494 1.00 0.00 H new ATOM 0 HB2 MET A 3 5.791 0.277 2.363 1.00 0.00 H new ATOM 0 HB3 MET A 3 7.276 0.869 3.080 1.00 0.00 H new ATOM 0 HG2 MET A 3 4.944 2.139 4.293 1.00 0.00 H new ATOM 0 HG3 MET A 3 4.830 0.392 4.379 1.00 0.00 H new ATOM 0 HE1 MET A 3 6.267 0.379 7.844 1.00 0.00 H new ATOM 0 HE2 MET A 3 4.801 1.061 7.102 1.00 0.00 H new ATOM 0 HE3 MET A 3 5.386 -0.544 6.604 1.00 0.00 H new ATOM 36 N GLU A 4 8.475 2.530 1.481 1.00 0.00 N ATOM 37 CA GLU A 4 9.800 3.138 1.434 1.00 0.00 C ATOM 38 C GLU A 4 9.722 4.574 0.922 1.00 0.00 C ATOM 39 O GLU A 4 10.390 5.467 1.443 1.00 0.00 O ATOM 40 CB GLU A 4 10.731 2.317 0.540 1.00 0.00 C ATOM 41 CG GLU A 4 10.097 1.893 -0.773 1.00 0.00 C ATOM 42 CD GLU A 4 11.093 1.261 -1.726 1.00 0.00 C ATOM 43 OE1 GLU A 4 12.189 0.874 -1.266 1.00 0.00 O ATOM 44 OE2 GLU A 4 10.779 1.153 -2.929 1.00 0.00 O ATOM 0 H GLU A 4 8.407 1.629 1.008 1.00 0.00 H new ATOM 0 HA GLU A 4 10.201 3.153 2.448 1.00 0.00 H new ATOM 0 HB2 GLU A 4 11.627 2.901 0.329 1.00 0.00 H new ATOM 0 HB3 GLU A 4 11.051 1.428 1.083 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.293 1.185 -0.572 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.644 2.762 -1.251 1.00 0.00 H new ATOM 51 N ARG A 5 8.901 4.787 -0.101 1.00 0.00 N ATOM 52 CA ARG A 5 8.736 6.113 -0.685 1.00 0.00 C ATOM 53 C ARG A 5 8.121 7.078 0.324 1.00 0.00 C ATOM 54 O ARG A 5 8.677 8.142 0.600 1.00 0.00 O ATOM 55 CB ARG A 5 7.859 6.037 -1.936 1.00 0.00 C ATOM 56 CG ARG A 5 8.440 5.165 -3.036 1.00 0.00 C ATOM 57 CD ARG A 5 9.750 5.732 -3.562 1.00 0.00 C ATOM 58 NE ARG A 5 10.075 5.217 -4.889 1.00 0.00 N ATOM 59 CZ ARG A 5 11.241 5.424 -5.493 1.00 0.00 C ATOM 60 NH1 ARG A 5 12.187 6.131 -4.890 1.00 0.00 N ATOM 61 NH2 ARG A 5 11.462 4.923 -6.701 1.00 0.00 N ATOM 0 H ARG A 5 8.340 4.059 -0.543 1.00 0.00 H new ATOM 0 HA ARG A 5 9.722 6.486 -0.964 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.878 5.651 -1.659 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.707 7.044 -2.325 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.605 4.158 -2.654 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.724 5.083 -3.853 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.685 6.819 -3.601 1.00 0.00 H new ATOM 0 HD3 ARG A 5 10.555 5.486 -2.870 1.00 0.00 H new ATOM 0 HE ARG A 5 9.369 4.668 -5.379 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.021 6.517 -3.961 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.081 6.288 -5.355 1.00 0.00 H new ATOM 0 HH21 ARG A 5 10.737 4.378 -7.168 1.00 0.00 H new ATOM 0 HH22 ARG A 5 12.357 5.083 -7.163 1.00 0.00 H new ATOM 75 N LEU A 6 6.970 6.701 0.870 1.00 0.00 N ATOM 76 CA LEU A 6 6.278 7.533 1.848 1.00 0.00 C ATOM 77 C LEU A 6 7.182 7.842 3.037 1.00 0.00 C ATOM 78 O LEU A 6 7.184 8.959 3.555 1.00 0.00 O ATOM 79 CB LEU A 6 5.004 6.837 2.329 1.00 0.00 C ATOM 80 CG LEU A 6 3.689 7.382 1.770 1.00 0.00 C ATOM 81 CD1 LEU A 6 2.667 6.265 1.624 1.00 0.00 C ATOM 82 CD2 LEU A 6 3.148 8.489 2.664 1.00 0.00 C ATOM 0 H LEU A 6 6.496 5.824 0.652 1.00 0.00 H new ATOM 0 HA LEU A 6 6.011 8.473 1.364 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.073 5.780 2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.967 6.901 3.417 1.00 0.00 H new ATOM 0 HG LEU A 6 3.882 7.801 0.782 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.738 6.672 1.225 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.053 5.506 0.943 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.477 5.816 2.599 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.212 8.865 2.251 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.971 8.095 3.665 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.873 9.301 2.717 1.00 0.00 H new ATOM 94 N ARG A 7 7.951 6.846 3.464 1.00 0.00 N ATOM 95 CA ARG A 7 8.861 7.011 4.591 1.00 0.00 C ATOM 96 C ARG A 7 9.925 8.060 4.281 1.00 0.00 C ATOM 97 O ARG A 7 10.106 9.016 5.036 1.00 0.00 O ATOM 98 CB ARG A 7 9.529 5.678 4.935 1.00 0.00 C ATOM 99 CG ARG A 7 10.395 5.735 6.182 1.00 0.00 C ATOM 100 CD ARG A 7 9.735 5.023 7.352 1.00 0.00 C ATOM 101 NE ARG A 7 10.351 3.727 7.622 1.00 0.00 N ATOM 102 CZ ARG A 7 11.552 3.584 8.171 1.00 0.00 C ATOM 103 NH1 ARG A 7 12.262 4.652 8.507 1.00 0.00 N ATOM 104 NH2 ARG A 7 12.045 2.371 8.386 1.00 0.00 N ATOM 0 H ARG A 7 7.962 5.916 3.046 1.00 0.00 H new ATOM 0 HA ARG A 7 8.279 7.350 5.448 1.00 0.00 H new ATOM 0 HB2 ARG A 7 8.758 4.920 5.073 1.00 0.00 H new ATOM 0 HB3 ARG A 7 10.142 5.360 4.092 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.363 5.278 5.975 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.584 6.775 6.448 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.802 5.649 8.242 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.675 4.883 7.140 1.00 0.00 H new ATOM 0 HE ARG A 7 9.830 2.885 7.375 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.886 5.586 8.344 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.184 4.540 8.928 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.502 1.547 8.130 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.967 2.263 8.808 1.00 0.00 H new ATOM 118 N ASP A 8 10.625 7.875 3.168 1.00 0.00 N ATOM 119 CA ASP A 8 11.671 8.805 2.758 1.00 0.00 C ATOM 120 C ASP A 8 11.097 10.199 2.526 1.00 0.00 C ATOM 121 O ASP A 8 11.620 11.190 3.036 1.00 0.00 O ATOM 122 CB ASP A 8 12.358 8.305 1.486 1.00 0.00 C ATOM 123 CG ASP A 8 13.085 6.992 1.699 1.00 0.00 C ATOM 124 OD1 ASP A 8 13.477 6.711 2.851 1.00 0.00 O ATOM 125 OD2 ASP A 8 13.262 6.245 0.714 1.00 0.00 O ATOM 0 H ASP A 8 10.487 7.089 2.533 1.00 0.00 H new ATOM 0 HA ASP A 8 12.407 8.863 3.560 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.614 8.182 0.699 1.00 0.00 H new ATOM 0 HB3 ASP A 8 13.067 9.057 1.139 1.00 0.00 H new ATOM 130 N VAL A 9 10.018 10.269 1.752 1.00 0.00 N ATOM 131 CA VAL A 9 9.373 11.542 1.452 1.00 0.00 C ATOM 132 C VAL A 9 8.914 12.239 2.728 1.00 0.00 C ATOM 133 O VAL A 9 9.320 13.366 3.012 1.00 0.00 O ATOM 134 CB VAL A 9 8.162 11.351 0.520 1.00 0.00 C ATOM 135 CG1 VAL A 9 7.481 12.684 0.250 1.00 0.00 C ATOM 136 CG2 VAL A 9 8.590 10.689 -0.781 1.00 0.00 C ATOM 0 H VAL A 9 9.572 9.459 1.321 1.00 0.00 H new ATOM 0 HA VAL A 9 10.115 12.163 0.949 1.00 0.00 H new ATOM 0 HB VAL A 9 7.444 10.697 1.015 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.628 12.529 -0.410 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.138 13.115 1.191 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.188 13.364 -0.224 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.722 10.562 -1.427 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.327 11.316 -1.283 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.028 9.714 -0.566 1.00 0.00 H new ATOM 146 N ARG A 10 8.065 11.561 3.494 1.00 0.00 N ATOM 147 CA ARG A 10 7.550 12.115 4.740 1.00 0.00 C ATOM 148 C ARG A 10 8.689 12.606 5.629 1.00 0.00 C ATOM 149 O ARG A 10 8.598 13.672 6.238 1.00 0.00 O ATOM 150 CB ARG A 10 6.722 11.067 5.486 1.00 0.00 C ATOM 151 CG ARG A 10 5.988 11.620 6.696 1.00 0.00 C ATOM 152 CD ARG A 10 4.767 10.780 7.038 1.00 0.00 C ATOM 153 NE ARG A 10 3.520 11.493 6.775 1.00 0.00 N ATOM 154 CZ ARG A 10 2.325 11.042 7.139 1.00 0.00 C ATOM 155 NH1 ARG A 10 2.215 9.887 7.780 1.00 0.00 N ATOM 156 NH2 ARG A 10 1.236 11.749 6.863 1.00 0.00 N ATOM 0 H ARG A 10 7.719 10.627 3.273 1.00 0.00 H new ATOM 0 HA ARG A 10 6.912 12.964 4.494 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.996 10.633 4.798 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.379 10.259 5.808 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.663 11.648 7.551 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.681 12.647 6.499 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.787 9.858 6.457 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.806 10.495 8.089 1.00 0.00 H new ATOM 0 HE ARG A 10 3.569 12.386 6.285 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.050 9.342 7.995 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.296 9.544 8.058 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.317 12.639 6.371 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.318 11.402 7.143 1.00 0.00 H new ATOM 170 N GLU A 11 9.760 11.821 5.698 1.00 0.00 N ATOM 171 CA GLU A 11 10.915 12.176 6.513 1.00 0.00 C ATOM 172 C GLU A 11 11.631 13.396 5.941 1.00 0.00 C ATOM 173 O GLU A 11 12.059 14.281 6.681 1.00 0.00 O ATOM 174 CB GLU A 11 11.886 10.996 6.603 1.00 0.00 C ATOM 175 CG GLU A 11 13.050 11.236 7.549 1.00 0.00 C ATOM 176 CD GLU A 11 13.437 9.992 8.325 1.00 0.00 C ATOM 177 OE1 GLU A 11 13.448 8.898 7.723 1.00 0.00 O ATOM 178 OE2 GLU A 11 13.728 10.113 9.533 1.00 0.00 O ATOM 0 H GLU A 11 9.851 10.936 5.199 1.00 0.00 H new ATOM 0 HA GLU A 11 10.559 12.422 7.514 1.00 0.00 H new ATOM 0 HB2 GLU A 11 11.340 10.111 6.930 1.00 0.00 H new ATOM 0 HB3 GLU A 11 12.276 10.781 5.608 1.00 0.00 H new ATOM 0 HG2 GLU A 11 13.910 11.586 6.979 1.00 0.00 H new ATOM 0 HG3 GLU A 11 12.787 12.029 8.249 1.00 0.00 H new ATOM 185 N ARG A 12 11.758 13.434 4.619 1.00 0.00 N ATOM 186 CA ARG A 12 12.423 14.543 3.946 1.00 0.00 C ATOM 187 C ARG A 12 11.691 15.856 4.209 1.00 0.00 C ATOM 188 O ARG A 12 12.307 16.865 4.555 1.00 0.00 O ATOM 189 CB ARG A 12 12.501 14.283 2.441 1.00 0.00 C ATOM 190 CG ARG A 12 13.539 13.241 2.056 1.00 0.00 C ATOM 191 CD ARG A 12 14.935 13.841 1.996 1.00 0.00 C ATOM 192 NE ARG A 12 15.974 12.822 2.109 1.00 0.00 N ATOM 193 CZ ARG A 12 16.271 12.197 3.243 1.00 0.00 C ATOM 194 NH1 ARG A 12 15.610 12.486 4.355 1.00 0.00 N ATOM 195 NH2 ARG A 12 17.230 11.280 3.266 1.00 0.00 N ATOM 0 H ARG A 12 11.409 12.709 3.992 1.00 0.00 H new ATOM 0 HA ARG A 12 13.434 14.623 4.346 1.00 0.00 H new ATOM 0 HB2 ARG A 12 11.523 13.958 2.086 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.731 15.218 1.931 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.523 12.426 2.779 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.284 12.813 1.087 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.057 14.381 1.057 1.00 0.00 H new ATOM 0 HD3 ARG A 12 15.052 14.568 2.799 1.00 0.00 H new ATOM 0 HE ARG A 12 16.501 12.576 1.271 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.872 13.190 4.341 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.840 12.005 5.225 1.00 0.00 H new ATOM 0 HH21 ARG A 12 17.740 11.054 2.412 1.00 0.00 H new ATOM 0 HH22 ARG A 12 17.457 10.801 4.138 1.00 0.00 H new ATOM 209 N LEU A 13 10.373 15.836 4.043 1.00 0.00 N ATOM 210 CA LEU A 13 9.556 17.024 4.261 1.00 0.00 C ATOM 211 C LEU A 13 9.612 17.462 5.721 1.00 0.00 C ATOM 212 O LEU A 13 9.941 18.609 6.022 1.00 0.00 O ATOM 213 CB LEU A 13 8.107 16.753 3.853 1.00 0.00 C ATOM 214 CG LEU A 13 7.459 17.798 2.944 1.00 0.00 C ATOM 215 CD1 LEU A 13 6.035 17.393 2.596 1.00 0.00 C ATOM 216 CD2 LEU A 13 7.479 19.168 3.607 1.00 0.00 C ATOM 0 H LEU A 13 9.847 15.010 3.758 1.00 0.00 H new ATOM 0 HA LEU A 13 9.956 17.828 3.644 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.067 15.787 3.349 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.506 16.665 4.758 1.00 0.00 H new ATOM 0 HG LEU A 13 8.035 17.855 2.020 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.590 18.148 1.949 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.046 16.433 2.080 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.448 17.307 3.510 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.014 19.899 2.946 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.928 19.126 4.546 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.510 19.462 3.804 1.00 0.00 H new ATOM 228 N GLN A 14 9.290 16.541 6.623 1.00 0.00 N ATOM 229 CA GLN A 14 9.305 16.832 8.052 1.00 0.00 C ATOM 230 C GLN A 14 10.636 17.449 8.467 1.00 0.00 C ATOM 231 O GLN A 14 10.688 18.596 8.911 1.00 0.00 O ATOM 232 CB GLN A 14 9.046 15.557 8.857 1.00 0.00 C ATOM 233 CG GLN A 14 7.658 14.975 8.645 1.00 0.00 C ATOM 234 CD GLN A 14 6.614 15.616 9.538 1.00 0.00 C ATOM 235 OE1 GLN A 14 6.944 16.277 10.523 1.00 0.00 O ATOM 236 NE2 GLN A 14 5.345 15.425 9.198 1.00 0.00 N ATOM 0 H GLN A 14 9.015 15.587 6.390 1.00 0.00 H new ATOM 0 HA GLN A 14 8.512 17.550 8.260 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.790 14.808 8.585 1.00 0.00 H new ATOM 0 HB3 GLN A 14 9.183 15.772 9.917 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.369 15.106 7.602 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.685 13.902 8.836 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.116 14.870 8.373 1.00 0.00 H new ATOM 0 HE22 GLN A 14 4.599 15.833 9.761 1.00 0.00 H new ATOM 245 N ALA A 15 11.710 16.681 8.321 1.00 0.00 N ATOM 246 CA ALA A 15 13.042 17.152 8.680 1.00 0.00 C ATOM 247 C ALA A 15 13.346 18.493 8.018 1.00 0.00 C ATOM 248 O ALA A 15 13.868 19.406 8.657 1.00 0.00 O ATOM 249 CB ALA A 15 14.090 16.120 8.291 1.00 0.00 C ATOM 0 H ALA A 15 11.684 15.729 7.956 1.00 0.00 H new ATOM 0 HA ALA A 15 13.072 17.294 9.760 1.00 0.00 H new ATOM 0 HB1 ALA A 15 15.080 16.485 8.565 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.891 15.184 8.814 1.00 0.00 H new ATOM 0 HB3 ALA A 15 14.051 15.950 7.215 1.00 0.00 H new ATOM 255 N TRP A 16 13.017 18.602 6.737 1.00 0.00 N ATOM 256 CA TRP A 16 13.256 19.832 5.989 1.00 0.00 C ATOM 257 C TRP A 16 12.692 21.038 6.731 1.00 0.00 C ATOM 258 O TRP A 16 13.437 21.817 7.324 1.00 0.00 O ATOM 259 CB TRP A 16 12.631 19.736 4.596 1.00 0.00 C ATOM 260 CG TRP A 16 12.594 21.046 3.870 1.00 0.00 C ATOM 261 CD1 TRP A 16 11.486 21.688 3.393 1.00 0.00 C ATOM 262 CD2 TRP A 16 13.714 21.874 3.537 1.00 0.00 C ATOM 263 NE1 TRP A 16 11.851 22.864 2.784 1.00 0.00 N ATOM 264 CE2 TRP A 16 13.211 23.002 2.859 1.00 0.00 C ATOM 265 CE3 TRP A 16 15.092 21.772 3.747 1.00 0.00 C ATOM 266 CZ2 TRP A 16 14.040 24.018 2.391 1.00 0.00 C ATOM 267 CZ3 TRP A 16 15.912 22.782 3.281 1.00 0.00 C ATOM 268 CH2 TRP A 16 15.385 23.893 2.610 1.00 0.00 C ATOM 0 H TRP A 16 12.584 17.855 6.194 1.00 0.00 H new ATOM 0 HA TRP A 16 14.333 19.963 5.887 1.00 0.00 H new ATOM 0 HB2 TRP A 16 13.193 19.016 4.002 1.00 0.00 H new ATOM 0 HB3 TRP A 16 11.616 19.350 4.687 1.00 0.00 H new ATOM 0 HD1 TRP A 16 10.473 21.324 3.482 1.00 0.00 H new ATOM 0 HE1 TRP A 16 11.212 23.528 2.346 1.00 0.00 H new ATOM 0 HE3 TRP A 16 15.508 20.920 4.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 13.636 24.875 1.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 16.978 22.714 3.437 1.00 0.00 H new ATOM 0 HH2 TRP A 16 16.053 24.666 2.259 1.00 0.00 H new ATOM 279 N GLU A 17 11.371 21.187 6.693 1.00 0.00 N ATOM 280 CA GLU A 17 10.709 22.300 7.362 1.00 0.00 C ATOM 281 C GLU A 17 11.184 22.427 8.806 1.00 0.00 C ATOM 282 O GLU A 17 11.233 23.526 9.360 1.00 0.00 O ATOM 283 CB GLU A 17 9.190 22.115 7.327 1.00 0.00 C ATOM 284 CG GLU A 17 8.706 20.910 8.116 1.00 0.00 C ATOM 285 CD GLU A 17 7.195 20.854 8.226 1.00 0.00 C ATOM 286 OE1 GLU A 17 6.603 21.817 8.757 1.00 0.00 O ATOM 287 OE2 GLU A 17 6.604 19.848 7.781 1.00 0.00 O ATOM 0 H GLU A 17 10.739 20.551 6.206 1.00 0.00 H new ATOM 0 HA GLU A 17 10.968 23.216 6.831 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.714 23.012 7.722 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.868 22.013 6.290 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.066 19.999 7.638 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.139 20.937 9.116 1.00 0.00 H new ATOM 294 N ARG A 18 11.531 21.296 9.410 1.00 0.00 N ATOM 295 CA ARG A 18 12.000 21.280 10.791 1.00 0.00 C ATOM 296 C ARG A 18 13.197 22.210 10.969 1.00 0.00 C ATOM 297 O ARG A 18 13.078 23.284 11.557 1.00 0.00 O ATOM 298 CB ARG A 18 12.380 19.857 11.206 1.00 0.00 C ATOM 299 CG ARG A 18 11.460 19.264 12.261 1.00 0.00 C ATOM 300 CD ARG A 18 12.079 19.342 13.647 1.00 0.00 C ATOM 301 NE ARG A 18 11.181 18.826 14.677 1.00 0.00 N ATOM 302 CZ ARG A 18 11.306 19.108 15.969 1.00 0.00 C ATOM 303 NH1 ARG A 18 12.285 19.898 16.387 1.00 0.00 N ATOM 304 NH2 ARG A 18 10.449 18.600 16.846 1.00 0.00 N ATOM 0 H ARG A 18 11.496 20.379 8.965 1.00 0.00 H new ATOM 0 HA ARG A 18 11.189 21.633 11.428 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.369 19.216 10.325 1.00 0.00 H new ATOM 0 HB3 ARG A 18 13.401 19.859 11.586 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.508 19.796 12.256 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.245 18.224 12.015 1.00 0.00 H new ATOM 0 HD2 ARG A 18 13.010 18.775 13.661 1.00 0.00 H new ATOM 0 HD3 ARG A 18 12.333 20.378 13.873 1.00 0.00 H new ATOM 0 HE ARG A 18 10.416 18.216 14.388 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.945 20.291 15.716 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.378 20.113 17.380 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.694 17.993 16.528 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.546 18.817 17.838 1.00 0.00 H new ATOM 318 N ALA A 19 14.349 21.788 10.459 1.00 0.00 N ATOM 319 CA ALA A 19 15.567 22.582 10.561 1.00 0.00 C ATOM 320 C ALA A 19 15.465 23.853 9.723 1.00 0.00 C ATOM 321 O ALA A 19 16.099 24.863 10.029 1.00 0.00 O ATOM 322 CB ALA A 19 16.772 21.760 10.131 1.00 0.00 C ATOM 0 H ALA A 19 14.464 20.900 9.971 1.00 0.00 H new ATOM 0 HA ALA A 19 15.694 22.874 11.604 1.00 0.00 H new ATOM 0 HB1 ALA A 19 17.674 22.366 10.213 1.00 0.00 H new ATOM 0 HB2 ALA A 19 16.864 20.885 10.774 1.00 0.00 H new ATOM 0 HB3 ALA A 19 16.643 21.439 9.097 1.00 0.00 H new ATOM 328 N PHE A 20 14.663 23.795 8.665 1.00 0.00 N ATOM 329 CA PHE A 20 14.480 24.941 7.782 1.00 0.00 C ATOM 330 C PHE A 20 13.900 26.128 8.545 1.00 0.00 C ATOM 331 O PHE A 20 14.591 27.116 8.796 1.00 0.00 O ATOM 332 CB PHE A 20 13.560 24.571 6.616 1.00 0.00 C ATOM 333 CG PHE A 20 12.946 25.761 5.936 1.00 0.00 C ATOM 334 CD1 PHE A 20 13.742 26.693 5.288 1.00 0.00 C ATOM 335 CD2 PHE A 20 11.573 25.949 5.944 1.00 0.00 C ATOM 336 CE1 PHE A 20 13.180 27.789 4.662 1.00 0.00 C ATOM 337 CE2 PHE A 20 11.005 27.043 5.319 1.00 0.00 C ATOM 338 CZ PHE A 20 11.810 27.964 4.677 1.00 0.00 C ATOM 0 H PHE A 20 14.130 22.967 8.398 1.00 0.00 H new ATOM 0 HA PHE A 20 15.456 25.226 7.390 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.128 23.997 5.884 1.00 0.00 H new ATOM 0 HB3 PHE A 20 12.765 23.922 6.983 1.00 0.00 H new ATOM 0 HD1 PHE A 20 14.814 26.561 5.272 1.00 0.00 H new ATOM 0 HD2 PHE A 20 10.939 25.232 6.445 1.00 0.00 H new ATOM 0 HE1 PHE A 20 13.811 28.508 4.161 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.934 27.178 5.332 1.00 0.00 H new ATOM 0 HZ PHE A 20 11.369 28.820 4.188 1.00 0.00 H new ATOM 348 N ARG A 21 12.626 26.024 8.910 1.00 0.00 N ATOM 349 CA ARG A 21 11.952 27.089 9.643 1.00 0.00 C ATOM 350 C ARG A 21 12.611 27.317 11.000 1.00 0.00 C ATOM 351 O ARG A 21 12.381 28.337 11.650 1.00 0.00 O ATOM 352 CB ARG A 21 10.472 26.750 9.833 1.00 0.00 C ATOM 353 CG ARG A 21 9.756 27.672 10.805 1.00 0.00 C ATOM 354 CD ARG A 21 8.304 27.883 10.406 1.00 0.00 C ATOM 355 NE ARG A 21 7.437 28.064 11.567 1.00 0.00 N ATOM 356 CZ ARG A 21 6.118 27.917 11.530 1.00 0.00 C ATOM 357 NH1 ARG A 21 5.516 27.587 10.395 1.00 0.00 N ATOM 358 NH2 ARG A 21 5.397 28.099 12.629 1.00 0.00 N ATOM 0 H ARG A 21 12.040 25.213 8.710 1.00 0.00 H new ATOM 0 HA ARG A 21 12.035 28.006 9.059 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.971 26.795 8.866 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.386 25.723 10.189 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.801 27.250 11.809 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.268 28.634 10.840 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.230 28.757 9.759 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.959 27.027 9.827 1.00 0.00 H new ATOM 0 HE ARG A 21 7.869 28.317 12.456 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.067 27.446 9.548 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.503 27.475 10.369 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.856 28.352 13.504 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.384 27.986 12.599 1.00 0.00 H new ATOM 372 N ARG A 22 13.429 26.359 11.423 1.00 0.00 N ATOM 373 CA ARG A 22 14.120 26.454 12.703 1.00 0.00 C ATOM 374 C ARG A 22 15.133 27.595 12.691 1.00 0.00 C ATOM 375 O ARG A 22 15.065 28.506 13.516 1.00 0.00 O ATOM 376 CB ARG A 22 14.825 25.135 13.026 1.00 0.00 C ATOM 377 CG ARG A 22 14.103 24.298 14.070 1.00 0.00 C ATOM 378 CD ARG A 22 14.104 24.981 15.429 1.00 0.00 C ATOM 379 NE ARG A 22 15.068 24.377 16.344 1.00 0.00 N ATOM 380 CZ ARG A 22 15.215 24.753 17.610 1.00 0.00 C ATOM 381 NH1 ARG A 22 14.464 25.726 18.107 1.00 0.00 N ATOM 382 NH2 ARG A 22 16.115 24.155 18.381 1.00 0.00 N ATOM 0 H ARG A 22 13.629 25.508 10.898 1.00 0.00 H new ATOM 0 HA ARG A 22 13.377 26.659 13.474 1.00 0.00 H new ATOM 0 HB2 ARG A 22 14.924 24.552 12.110 1.00 0.00 H new ATOM 0 HB3 ARG A 22 15.834 25.349 13.378 1.00 0.00 H new ATOM 0 HG2 ARG A 22 13.076 24.122 13.750 1.00 0.00 H new ATOM 0 HG3 ARG A 22 14.583 23.323 14.151 1.00 0.00 H new ATOM 0 HD2 ARG A 22 14.337 26.038 15.303 1.00 0.00 H new ATOM 0 HD3 ARG A 22 13.106 24.924 15.864 1.00 0.00 H new ATOM 0 HE ARG A 22 15.661 23.625 15.992 1.00 0.00 H new ATOM 0 HH11 ARG A 22 13.772 26.188 17.517 1.00 0.00 H new ATOM 0 HH12 ARG A 22 14.579 26.013 19.079 1.00 0.00 H new ATOM 0 HH21 ARG A 22 16.695 23.406 18.002 1.00 0.00 H new ATOM 0 HH22 ARG A 22 16.227 24.444 19.353 1.00 0.00 H new ATOM 396 N GLN A 23 16.071 27.536 11.752 1.00 0.00 N ATOM 397 CA GLN A 23 17.099 28.564 11.634 1.00 0.00 C ATOM 398 C GLN A 23 16.719 29.595 10.577 1.00 0.00 C ATOM 399 O GLN A 23 16.809 30.800 10.810 1.00 0.00 O ATOM 400 CB GLN A 23 18.446 27.930 11.284 1.00 0.00 C ATOM 401 CG GLN A 23 18.919 26.905 12.302 1.00 0.00 C ATOM 402 CD GLN A 23 19.233 27.523 13.650 1.00 0.00 C ATOM 403 OE1 GLN A 23 19.356 28.742 13.774 1.00 0.00 O ATOM 404 NE2 GLN A 23 19.365 26.684 14.671 1.00 0.00 N ATOM 0 H GLN A 23 16.141 26.788 11.062 1.00 0.00 H new ATOM 0 HA GLN A 23 17.183 29.071 12.596 1.00 0.00 H new ATOM 0 HB2 GLN A 23 18.370 27.452 10.308 1.00 0.00 H new ATOM 0 HB3 GLN A 23 19.196 28.716 11.197 1.00 0.00 H new ATOM 0 HG2 GLN A 23 18.151 26.141 12.427 1.00 0.00 H new ATOM 0 HG3 GLN A 23 19.808 26.403 11.921 1.00 0.00 H new ATOM 0 HE21 GLN A 23 19.255 25.681 14.524 1.00 0.00 H new ATOM 0 HE22 GLN A 23 19.576 27.043 15.602 1.00 0.00 H new ATOM 413 N ARG A 24 16.294 29.113 9.413 1.00 0.00 N ATOM 414 CA ARG A 24 15.902 29.993 8.319 1.00 0.00 C ATOM 415 C ARG A 24 14.669 30.811 8.694 1.00 0.00 C ATOM 416 O ARG A 24 14.746 32.026 8.865 1.00 0.00 O ATOM 417 CB ARG A 24 15.621 29.178 7.056 1.00 0.00 C ATOM 418 CG ARG A 24 16.673 28.118 6.768 1.00 0.00 C ATOM 419 CD ARG A 24 18.064 28.725 6.678 1.00 0.00 C ATOM 420 NE ARG A 24 18.947 28.228 7.730 1.00 0.00 N ATOM 421 CZ ARG A 24 19.482 27.012 7.727 1.00 0.00 C ATOM 422 NH1 ARG A 24 19.225 26.173 6.733 1.00 0.00 N ATOM 423 NH2 ARG A 24 20.276 26.632 8.720 1.00 0.00 N ATOM 0 H ARG A 24 16.213 28.118 9.204 1.00 0.00 H new ATOM 0 HA ARG A 24 16.727 30.679 8.125 1.00 0.00 H new ATOM 0 HB2 ARG A 24 14.649 28.695 7.154 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.557 29.855 6.204 1.00 0.00 H new ATOM 0 HG2 ARG A 24 16.655 27.362 7.553 1.00 0.00 H new ATOM 0 HG3 ARG A 24 16.434 27.612 5.833 1.00 0.00 H new ATOM 0 HD2 ARG A 24 18.497 28.497 5.704 1.00 0.00 H new ATOM 0 HD3 ARG A 24 17.991 29.810 6.748 1.00 0.00 H new ATOM 0 HE ARG A 24 19.165 28.849 8.510 1.00 0.00 H new ATOM 0 HH11 ARG A 24 18.615 26.461 5.968 1.00 0.00 H new ATOM 0 HH12 ARG A 24 19.637 25.240 6.734 1.00 0.00 H new ATOM 0 HH21 ARG A 24 20.476 27.274 9.487 1.00 0.00 H new ATOM 0 HH22 ARG A 24 20.686 25.698 8.716 1.00 0.00 H new ATOM 437 N GLY A 25 13.532 30.133 8.820 1.00 0.00 N ATOM 438 CA GLY A 25 12.299 30.812 9.174 1.00 0.00 C ATOM 439 C GLY A 25 11.812 31.737 8.076 1.00 0.00 C ATOM 440 O GLY A 25 11.254 32.799 8.352 1.00 0.00 O ATOM 0 H GLY A 25 13.443 29.126 8.683 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.529 30.071 9.390 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.453 31.387 10.087 1.00 0.00 H new ATOM 444 N ARG A 26 12.024 31.335 6.827 1.00 0.00 N ATOM 445 CA ARG A 26 11.605 32.137 5.684 1.00 0.00 C ATOM 446 C ARG A 26 12.043 31.487 4.375 1.00 0.00 C ATOM 447 O ARG A 26 12.905 30.608 4.364 1.00 0.00 O ATOM 448 CB ARG A 26 12.185 33.548 5.785 1.00 0.00 C ATOM 449 CG ARG A 26 11.129 34.641 5.814 1.00 0.00 C ATOM 450 CD ARG A 26 11.749 36.010 6.044 1.00 0.00 C ATOM 451 NE ARG A 26 11.636 36.434 7.437 1.00 0.00 N ATOM 452 CZ ARG A 26 12.047 37.617 7.881 1.00 0.00 C ATOM 453 NH1 ARG A 26 12.596 38.488 7.045 1.00 0.00 N ATOM 454 NH2 ARG A 26 11.910 37.931 9.162 1.00 0.00 N ATOM 0 H ARG A 26 12.484 30.458 6.581 1.00 0.00 H new ATOM 0 HA ARG A 26 10.517 32.198 5.693 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.793 33.618 6.687 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.850 33.720 4.939 1.00 0.00 H new ATOM 0 HG2 ARG A 26 10.580 34.643 4.872 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.407 34.430 6.603 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.800 35.985 5.757 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.260 36.742 5.401 1.00 0.00 H new ATOM 0 HE ARG A 26 11.219 35.787 8.106 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.703 38.250 6.059 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.911 39.396 7.388 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.489 37.264 9.808 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.226 38.840 9.501 1.00 0.00 H new ATOM 468 N ARG A 27 11.442 31.925 3.273 1.00 0.00 N ATOM 469 CA ARG A 27 11.768 31.385 1.959 1.00 0.00 C ATOM 470 C ARG A 27 13.279 31.272 1.777 1.00 0.00 C ATOM 471 O ARG A 27 14.019 32.249 1.899 1.00 0.00 O ATOM 472 CB ARG A 27 11.177 32.270 0.859 1.00 0.00 C ATOM 473 CG ARG A 27 10.252 31.526 -0.090 1.00 0.00 C ATOM 474 CD ARG A 27 10.746 31.606 -1.526 1.00 0.00 C ATOM 475 NE ARG A 27 12.037 30.945 -1.699 1.00 0.00 N ATOM 476 CZ ARG A 27 12.609 30.749 -2.881 1.00 0.00 C ATOM 477 NH1 ARG A 27 12.008 31.161 -3.989 1.00 0.00 N ATOM 478 NH2 ARG A 27 13.786 30.140 -2.958 1.00 0.00 N ATOM 0 H ARG A 27 10.727 32.652 3.265 1.00 0.00 H new ATOM 0 HA ARG A 27 11.334 30.388 1.887 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.627 33.090 1.321 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.991 32.715 0.286 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.181 30.482 0.214 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.248 31.946 -0.025 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.012 31.146 -2.188 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.832 32.652 -1.822 1.00 0.00 H new ATOM 0 HE ARG A 27 12.526 30.616 -0.866 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.104 31.630 -3.935 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.450 31.009 -4.896 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.252 29.822 -2.108 1.00 0.00 H new ATOM 0 HH22 ARG A 27 14.224 29.990 -3.867 1.00 0.00 H new ATOM 492 N PRO A 28 13.750 30.051 1.481 1.00 0.00 N ATOM 493 CA PRO A 28 15.176 29.781 1.277 1.00 0.00 C ATOM 494 C PRO A 28 15.706 30.405 -0.010 1.00 0.00 C ATOM 495 O PRO A 28 15.033 31.223 -0.637 1.00 0.00 O ATOM 496 CB PRO A 28 15.239 28.254 1.195 1.00 0.00 C ATOM 497 CG PRO A 28 13.884 27.842 0.734 1.00 0.00 C ATOM 498 CD PRO A 28 12.926 28.841 1.321 1.00 0.00 C ATOM 0 HA PRO A 28 15.789 30.205 2.072 1.00 0.00 H new ATOM 0 HB2 PRO A 28 16.011 27.927 0.498 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.478 27.815 2.164 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.826 27.839 -0.354 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.648 26.832 1.069 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.076 29.018 0.662 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.524 28.500 2.275 1.00 0.00 H new ATOM 506 N SER A 29 16.915 30.013 -0.398 1.00 0.00 N ATOM 507 CA SER A 29 17.537 30.537 -1.608 1.00 0.00 C ATOM 508 C SER A 29 17.977 29.403 -2.528 1.00 0.00 C ATOM 509 O SER A 29 17.736 28.230 -2.242 1.00 0.00 O ATOM 510 CB SER A 29 18.738 31.415 -1.251 1.00 0.00 C ATOM 511 OG SER A 29 19.774 30.647 -0.663 1.00 0.00 O ATOM 0 H SER A 29 17.483 29.334 0.108 1.00 0.00 H new ATOM 0 HA SER A 29 16.798 31.142 -2.134 1.00 0.00 H new ATOM 0 HB2 SER A 29 19.111 31.909 -2.148 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.427 32.200 -0.562 1.00 0.00 H new ATOM 0 HG SER A 29 20.531 31.231 -0.446 1.00 0.00 H new ATOM 517 N GLN A 30 18.624 29.761 -3.632 1.00 0.00 N ATOM 518 CA GLN A 30 19.098 28.774 -4.594 1.00 0.00 C ATOM 519 C GLN A 30 20.225 27.934 -4.003 1.00 0.00 C ATOM 520 O GLN A 30 20.527 26.847 -4.496 1.00 0.00 O ATOM 521 CB GLN A 30 19.577 29.464 -5.872 1.00 0.00 C ATOM 522 CG GLN A 30 18.509 29.560 -6.950 1.00 0.00 C ATOM 523 CD GLN A 30 18.957 30.377 -8.145 1.00 0.00 C ATOM 524 OE1 GLN A 30 18.990 29.883 -9.272 1.00 0.00 O ATOM 525 NE2 GLN A 30 19.306 31.636 -7.905 1.00 0.00 N ATOM 0 H GLN A 30 18.832 30.728 -3.882 1.00 0.00 H new ATOM 0 HA GLN A 30 18.266 28.113 -4.837 1.00 0.00 H new ATOM 0 HB2 GLN A 30 19.923 30.468 -5.625 1.00 0.00 H new ATOM 0 HB3 GLN A 30 20.434 28.920 -6.269 1.00 0.00 H new ATOM 0 HG2 GLN A 30 18.241 28.557 -7.281 1.00 0.00 H new ATOM 0 HG3 GLN A 30 17.610 30.007 -6.526 1.00 0.00 H new ATOM 0 HE21 GLN A 30 19.263 32.005 -6.955 1.00 0.00 H new ATOM 0 HE22 GLN A 30 19.616 32.234 -8.671 1.00 0.00 H new ATOM 534 N ASP A 31 20.843 28.445 -2.944 1.00 0.00 N ATOM 535 CA ASP A 31 21.938 27.742 -2.284 1.00 0.00 C ATOM 536 C ASP A 31 21.422 26.518 -1.533 1.00 0.00 C ATOM 537 O ASP A 31 21.990 25.431 -1.634 1.00 0.00 O ATOM 538 CB ASP A 31 22.666 28.679 -1.319 1.00 0.00 C ATOM 539 CG ASP A 31 23.709 29.531 -2.016 1.00 0.00 C ATOM 540 OD1 ASP A 31 24.815 29.016 -2.283 1.00 0.00 O ATOM 541 OD2 ASP A 31 23.418 30.712 -2.296 1.00 0.00 O ATOM 0 H ASP A 31 20.605 29.343 -2.524 1.00 0.00 H new ATOM 0 HA ASP A 31 22.638 27.408 -3.050 1.00 0.00 H new ATOM 0 HB2 ASP A 31 21.940 29.327 -0.829 1.00 0.00 H new ATOM 0 HB3 ASP A 31 23.145 28.090 -0.537 1.00 0.00 H new ATOM 546 N ASP A 32 20.344 26.704 -0.779 1.00 0.00 N ATOM 547 CA ASP A 32 19.752 25.616 -0.009 1.00 0.00 C ATOM 548 C ASP A 32 18.936 24.695 -0.911 1.00 0.00 C ATOM 549 O ASP A 32 18.898 23.482 -0.705 1.00 0.00 O ATOM 550 CB ASP A 32 18.867 26.174 1.106 1.00 0.00 C ATOM 551 CG ASP A 32 18.879 25.301 2.346 1.00 0.00 C ATOM 552 OD1 ASP A 32 19.032 24.070 2.203 1.00 0.00 O ATOM 553 OD2 ASP A 32 18.735 25.849 3.459 1.00 0.00 O ATOM 0 H ASP A 32 19.862 27.598 -0.685 1.00 0.00 H new ATOM 0 HA ASP A 32 20.561 25.036 0.436 1.00 0.00 H new ATOM 0 HB2 ASP A 32 19.206 27.176 1.368 1.00 0.00 H new ATOM 0 HB3 ASP A 32 17.844 26.268 0.741 1.00 0.00 H new ATOM 558 N VAL A 33 18.282 25.280 -1.910 1.00 0.00 N ATOM 559 CA VAL A 33 17.466 24.512 -2.843 1.00 0.00 C ATOM 560 C VAL A 33 18.329 23.590 -3.697 1.00 0.00 C ATOM 561 O VAL A 33 18.050 22.398 -3.816 1.00 0.00 O ATOM 562 CB VAL A 33 16.651 25.436 -3.767 1.00 0.00 C ATOM 563 CG1 VAL A 33 15.896 24.621 -4.805 1.00 0.00 C ATOM 564 CG2 VAL A 33 15.694 26.294 -2.952 1.00 0.00 C ATOM 0 H VAL A 33 18.302 26.283 -2.094 1.00 0.00 H new ATOM 0 HA VAL A 33 16.780 23.912 -2.245 1.00 0.00 H new ATOM 0 HB VAL A 33 17.341 26.098 -4.291 1.00 0.00 H new ATOM 0 HG11 VAL A 33 15.326 25.291 -5.449 1.00 0.00 H new ATOM 0 HG12 VAL A 33 16.605 24.054 -5.408 1.00 0.00 H new ATOM 0 HG13 VAL A 33 15.215 23.933 -4.303 1.00 0.00 H new ATOM 0 HG21 VAL A 33 15.126 26.941 -3.621 1.00 0.00 H new ATOM 0 HG22 VAL A 33 15.008 25.651 -2.400 1.00 0.00 H new ATOM 0 HG23 VAL A 33 16.261 26.906 -2.250 1.00 0.00 H new ATOM 574 N GLU A 34 19.378 24.151 -4.290 1.00 0.00 N ATOM 575 CA GLU A 34 20.282 23.379 -5.134 1.00 0.00 C ATOM 576 C GLU A 34 21.218 22.522 -4.287 1.00 0.00 C ATOM 577 O GLU A 34 21.998 21.729 -4.814 1.00 0.00 O ATOM 578 CB GLU A 34 21.098 24.310 -6.032 1.00 0.00 C ATOM 579 CG GLU A 34 21.567 23.657 -7.321 1.00 0.00 C ATOM 580 CD GLU A 34 23.048 23.861 -7.574 1.00 0.00 C ATOM 581 OE1 GLU A 34 23.862 23.251 -6.849 1.00 0.00 O ATOM 582 OE2 GLU A 34 23.393 24.629 -8.495 1.00 0.00 O ATOM 0 H GLU A 34 19.623 25.137 -4.201 1.00 0.00 H new ATOM 0 HA GLU A 34 19.680 22.720 -5.759 1.00 0.00 H new ATOM 0 HB2 GLU A 34 20.496 25.185 -6.276 1.00 0.00 H new ATOM 0 HB3 GLU A 34 21.967 24.666 -5.478 1.00 0.00 H new ATOM 0 HG2 GLU A 34 21.353 22.589 -7.281 1.00 0.00 H new ATOM 0 HG3 GLU A 34 21.000 24.065 -8.158 1.00 0.00 H new ATOM 589 N ALA A 35 21.134 22.687 -2.971 1.00 0.00 N ATOM 590 CA ALA A 35 21.972 21.928 -2.051 1.00 0.00 C ATOM 591 C ALA A 35 21.506 20.480 -1.951 1.00 0.00 C ATOM 592 O ALA A 35 22.310 19.572 -1.746 1.00 0.00 O ATOM 593 CB ALA A 35 21.971 22.581 -0.676 1.00 0.00 C ATOM 0 H ALA A 35 20.494 23.340 -2.518 1.00 0.00 H new ATOM 0 HA ALA A 35 22.990 21.928 -2.441 1.00 0.00 H new ATOM 0 HB1 ALA A 35 22.601 22.004 0.001 1.00 0.00 H new ATOM 0 HB2 ALA A 35 22.359 23.597 -0.755 1.00 0.00 H new ATOM 0 HB3 ALA A 35 20.953 22.611 -0.288 1.00 0.00 H new ATOM 599 N ALA A 36 20.201 20.272 -2.097 1.00 0.00 N ATOM 600 CA ALA A 36 19.629 18.933 -2.025 1.00 0.00 C ATOM 601 C ALA A 36 19.697 18.233 -3.378 1.00 0.00 C ATOM 602 O ALA A 36 19.853 18.864 -4.423 1.00 0.00 O ATOM 603 CB ALA A 36 18.190 19.001 -1.535 1.00 0.00 C ATOM 0 H ALA A 36 19.521 21.013 -2.266 1.00 0.00 H new ATOM 0 HA ALA A 36 20.217 18.351 -1.315 1.00 0.00 H new ATOM 0 HB1 ALA A 36 17.774 17.995 -1.486 1.00 0.00 H new ATOM 0 HB2 ALA A 36 18.164 19.453 -0.544 1.00 0.00 H new ATOM 0 HB3 ALA A 36 17.599 19.604 -2.224 1.00 0.00 H new ATOM 609 N PRO A 37 19.578 16.897 -3.360 1.00 0.00 N ATOM 610 CA PRO A 37 19.623 16.082 -4.578 1.00 0.00 C ATOM 611 C PRO A 37 18.390 16.279 -5.453 1.00 0.00 C ATOM 612 O PRO A 37 17.459 16.991 -5.077 1.00 0.00 O ATOM 613 CB PRO A 37 19.677 14.649 -4.043 1.00 0.00 C ATOM 614 CG PRO A 37 19.043 14.722 -2.697 1.00 0.00 C ATOM 615 CD PRO A 37 19.389 16.079 -2.150 1.00 0.00 C ATOM 0 HA PRO A 37 20.467 16.346 -5.215 1.00 0.00 H new ATOM 0 HB2 PRO A 37 19.140 13.962 -4.697 1.00 0.00 H new ATOM 0 HB3 PRO A 37 20.704 14.289 -3.978 1.00 0.00 H new ATOM 0 HG2 PRO A 37 17.963 14.593 -2.767 1.00 0.00 H new ATOM 0 HG3 PRO A 37 19.417 13.932 -2.046 1.00 0.00 H new ATOM 0 HD2 PRO A 37 18.592 16.473 -1.519 1.00 0.00 H new ATOM 0 HD3 PRO A 37 20.292 16.048 -1.541 1.00 0.00 H new ATOM 623 N GLU A 38 18.390 15.642 -6.620 1.00 0.00 N ATOM 624 CA GLU A 38 17.270 15.748 -7.547 1.00 0.00 C ATOM 625 C GLU A 38 15.973 15.286 -6.890 1.00 0.00 C ATOM 626 O GLU A 38 14.950 15.966 -6.967 1.00 0.00 O ATOM 627 CB GLU A 38 17.540 14.919 -8.805 1.00 0.00 C ATOM 628 CG GLU A 38 17.906 13.473 -8.514 1.00 0.00 C ATOM 629 CD GLU A 38 18.416 12.743 -9.741 1.00 0.00 C ATOM 630 OE1 GLU A 38 19.314 13.280 -10.422 1.00 0.00 O ATOM 631 OE2 GLU A 38 17.916 11.632 -10.019 1.00 0.00 O ATOM 0 H GLU A 38 19.153 15.048 -6.945 1.00 0.00 H new ATOM 0 HA GLU A 38 17.162 16.796 -7.827 1.00 0.00 H new ATOM 0 HB2 GLU A 38 16.655 14.940 -9.441 1.00 0.00 H new ATOM 0 HB3 GLU A 38 18.349 15.383 -9.369 1.00 0.00 H new ATOM 0 HG2 GLU A 38 18.669 13.445 -7.736 1.00 0.00 H new ATOM 0 HG3 GLU A 38 17.032 12.952 -8.123 1.00 0.00 H new ATOM 638 N GLU A 39 16.025 14.125 -6.244 1.00 0.00 N ATOM 639 CA GLU A 39 14.854 13.572 -5.574 1.00 0.00 C ATOM 640 C GLU A 39 14.317 14.542 -4.525 1.00 0.00 C ATOM 641 O GLU A 39 13.189 15.025 -4.628 1.00 0.00 O ATOM 642 CB GLU A 39 15.199 12.234 -4.917 1.00 0.00 C ATOM 643 CG GLU A 39 14.519 11.042 -5.570 1.00 0.00 C ATOM 644 CD GLU A 39 14.753 9.750 -4.812 1.00 0.00 C ATOM 645 OE1 GLU A 39 15.879 9.554 -4.308 1.00 0.00 O ATOM 646 OE2 GLU A 39 13.812 8.934 -4.723 1.00 0.00 O ATOM 0 H GLU A 39 16.864 13.550 -6.171 1.00 0.00 H new ATOM 0 HA GLU A 39 14.081 13.412 -6.325 1.00 0.00 H new ATOM 0 HB2 GLU A 39 16.279 12.090 -4.952 1.00 0.00 H new ATOM 0 HB3 GLU A 39 14.916 12.272 -3.865 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.448 11.231 -5.636 1.00 0.00 H new ATOM 0 HG3 GLU A 39 14.887 10.932 -6.590 1.00 0.00 H new ATOM 653 N THR A 40 15.135 14.823 -3.515 1.00 0.00 N ATOM 654 CA THR A 40 14.743 15.734 -2.446 1.00 0.00 C ATOM 655 C THR A 40 14.307 17.083 -3.005 1.00 0.00 C ATOM 656 O THR A 40 13.362 17.695 -2.508 1.00 0.00 O ATOM 657 CB THR A 40 15.894 15.953 -1.446 1.00 0.00 C ATOM 658 OG1 THR A 40 16.472 14.695 -1.079 1.00 0.00 O ATOM 659 CG2 THR A 40 15.398 16.671 -0.200 1.00 0.00 C ATOM 0 H THR A 40 16.072 14.433 -3.415 1.00 0.00 H new ATOM 0 HA THR A 40 13.903 15.271 -1.928 1.00 0.00 H new ATOM 0 HB THR A 40 16.651 16.573 -1.927 1.00 0.00 H new ATOM 0 HG1 THR A 40 17.204 14.844 -0.444 1.00 0.00 H new ATOM 0 HG21 THR A 40 16.228 16.815 0.492 1.00 0.00 H new ATOM 0 HG22 THR A 40 14.986 17.641 -0.479 1.00 0.00 H new ATOM 0 HG23 THR A 40 14.624 16.073 0.281 1.00 0.00 H new ATOM 667 N ARG A 41 15.000 17.541 -4.042 1.00 0.00 N ATOM 668 CA ARG A 41 14.684 18.818 -4.669 1.00 0.00 C ATOM 669 C ARG A 41 13.234 18.846 -5.145 1.00 0.00 C ATOM 670 O ARG A 41 12.488 19.776 -4.839 1.00 0.00 O ATOM 671 CB ARG A 41 15.624 19.080 -5.847 1.00 0.00 C ATOM 672 CG ARG A 41 16.902 19.805 -5.458 1.00 0.00 C ATOM 673 CD ARG A 41 17.852 19.932 -6.638 1.00 0.00 C ATOM 674 NE ARG A 41 18.017 21.321 -7.060 1.00 0.00 N ATOM 675 CZ ARG A 41 18.526 21.676 -8.234 1.00 0.00 C ATOM 676 NH1 ARG A 41 18.917 20.750 -9.099 1.00 0.00 N ATOM 677 NH2 ARG A 41 18.644 22.961 -8.546 1.00 0.00 N ATOM 0 H ARG A 41 15.785 17.046 -4.466 1.00 0.00 H new ATOM 0 HA ARG A 41 14.820 19.602 -3.924 1.00 0.00 H new ATOM 0 HB2 ARG A 41 15.883 18.129 -6.312 1.00 0.00 H new ATOM 0 HB3 ARG A 41 15.097 19.669 -6.598 1.00 0.00 H new ATOM 0 HG2 ARG A 41 16.658 20.797 -5.078 1.00 0.00 H new ATOM 0 HG3 ARG A 41 17.395 19.266 -4.649 1.00 0.00 H new ATOM 0 HD2 ARG A 41 18.823 19.517 -6.368 1.00 0.00 H new ATOM 0 HD3 ARG A 41 17.474 19.342 -7.473 1.00 0.00 H new ATOM 0 HE ARG A 41 17.725 22.058 -6.418 1.00 0.00 H new ATOM 0 HH11 ARG A 41 18.827 19.762 -8.863 1.00 0.00 H new ATOM 0 HH12 ARG A 41 19.308 21.026 -10.000 1.00 0.00 H new ATOM 0 HH21 ARG A 41 18.344 23.676 -7.884 1.00 0.00 H new ATOM 0 HH22 ARG A 41 19.035 23.233 -9.448 1.00 0.00 H new ATOM 691 N ALA A 42 12.843 17.821 -5.895 1.00 0.00 N ATOM 692 CA ALA A 42 11.484 17.728 -6.412 1.00 0.00 C ATOM 693 C ALA A 42 10.465 17.711 -5.277 1.00 0.00 C ATOM 694 O ALA A 42 9.500 18.476 -5.283 1.00 0.00 O ATOM 695 CB ALA A 42 11.333 16.486 -7.278 1.00 0.00 C ATOM 0 H ALA A 42 13.449 17.043 -6.158 1.00 0.00 H new ATOM 0 HA ALA A 42 11.293 18.610 -7.024 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.313 16.429 -7.658 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.029 16.539 -8.115 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.549 15.599 -6.683 1.00 0.00 H new ATOM 701 N LEU A 43 10.685 16.833 -4.304 1.00 0.00 N ATOM 702 CA LEU A 43 9.785 16.716 -3.162 1.00 0.00 C ATOM 703 C LEU A 43 9.683 18.039 -2.411 1.00 0.00 C ATOM 704 O LEU A 43 8.586 18.535 -2.154 1.00 0.00 O ATOM 705 CB LEU A 43 10.271 15.616 -2.216 1.00 0.00 C ATOM 706 CG LEU A 43 9.943 14.181 -2.630 1.00 0.00 C ATOM 707 CD1 LEU A 43 10.490 13.193 -1.612 1.00 0.00 C ATOM 708 CD2 LEU A 43 8.440 14.004 -2.794 1.00 0.00 C ATOM 0 H LEU A 43 11.478 16.192 -4.283 1.00 0.00 H new ATOM 0 HA LEU A 43 8.795 16.455 -3.536 1.00 0.00 H new ATOM 0 HB2 LEU A 43 11.352 15.705 -2.113 1.00 0.00 H new ATOM 0 HB3 LEU A 43 9.841 15.796 -1.231 1.00 0.00 H new ATOM 0 HG LEU A 43 10.419 13.982 -3.590 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.247 12.177 -1.924 1.00 0.00 H new ATOM 0 HD12 LEU A 43 11.572 13.302 -1.544 1.00 0.00 H new ATOM 0 HD13 LEU A 43 10.044 13.390 -0.637 1.00 0.00 H new ATOM 0 HD21 LEU A 43 8.225 12.977 -3.089 1.00 0.00 H new ATOM 0 HD22 LEU A 43 7.943 14.222 -1.849 1.00 0.00 H new ATOM 0 HD23 LEU A 43 8.075 14.686 -3.562 1.00 0.00 H new ATOM 720 N TYR A 44 10.833 18.607 -2.065 1.00 0.00 N ATOM 721 CA TYR A 44 10.873 19.874 -1.343 1.00 0.00 C ATOM 722 C TYR A 44 10.192 20.979 -2.145 1.00 0.00 C ATOM 723 O TYR A 44 9.255 21.620 -1.668 1.00 0.00 O ATOM 724 CB TYR A 44 12.320 20.266 -1.040 1.00 0.00 C ATOM 725 CG TYR A 44 12.565 21.758 -1.086 1.00 0.00 C ATOM 726 CD1 TYR A 44 11.927 22.614 -0.196 1.00 0.00 C ATOM 727 CD2 TYR A 44 13.433 22.311 -2.019 1.00 0.00 C ATOM 728 CE1 TYR A 44 12.148 23.977 -0.235 1.00 0.00 C ATOM 729 CE2 TYR A 44 13.660 23.672 -2.064 1.00 0.00 C ATOM 730 CZ TYR A 44 13.015 24.501 -1.170 1.00 0.00 C ATOM 731 OH TYR A 44 13.238 25.859 -1.213 1.00 0.00 O ATOM 0 H TYR A 44 11.750 18.211 -2.273 1.00 0.00 H new ATOM 0 HA TYR A 44 10.334 19.746 -0.404 1.00 0.00 H new ATOM 0 HB2 TYR A 44 12.590 19.892 -0.052 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.978 19.776 -1.757 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.247 22.207 0.538 1.00 0.00 H new ATOM 0 HD2 TYR A 44 13.939 21.665 -2.721 1.00 0.00 H new ATOM 0 HE1 TYR A 44 11.644 24.629 0.463 1.00 0.00 H new ATOM 0 HE2 TYR A 44 14.339 24.085 -2.795 1.00 0.00 H new ATOM 0 HH TYR A 44 12.978 26.206 -2.092 1.00 0.00 H new ATOM 741 N ARG A 45 10.669 21.196 -3.366 1.00 0.00 N ATOM 742 CA ARG A 45 10.108 22.223 -4.235 1.00 0.00 C ATOM 743 C ARG A 45 8.608 22.018 -4.421 1.00 0.00 C ATOM 744 O ARG A 45 7.872 22.965 -4.696 1.00 0.00 O ATOM 745 CB ARG A 45 10.808 22.209 -5.595 1.00 0.00 C ATOM 746 CG ARG A 45 12.100 23.010 -5.624 1.00 0.00 C ATOM 747 CD ARG A 45 12.786 22.912 -6.977 1.00 0.00 C ATOM 748 NE ARG A 45 12.424 24.021 -7.856 1.00 0.00 N ATOM 749 CZ ARG A 45 12.883 24.156 -9.095 1.00 0.00 C ATOM 750 NH1 ARG A 45 13.716 23.256 -9.599 1.00 0.00 N ATOM 751 NH2 ARG A 45 12.508 25.193 -9.833 1.00 0.00 N ATOM 0 H ARG A 45 11.443 20.674 -3.776 1.00 0.00 H new ATOM 0 HA ARG A 45 10.269 23.191 -3.761 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.024 21.177 -5.872 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.128 22.606 -6.348 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.887 24.055 -5.398 1.00 0.00 H new ATOM 0 HG3 ARG A 45 12.772 22.646 -4.847 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.867 22.900 -6.835 1.00 0.00 H new ATOM 0 HD3 ARG A 45 12.516 21.969 -7.453 1.00 0.00 H new ATOM 0 HE ARG A 45 11.784 24.730 -7.499 1.00 0.00 H new ATOM 0 HH11 ARG A 45 14.006 22.457 -9.035 1.00 0.00 H new ATOM 0 HH12 ARG A 45 14.067 23.362 -10.551 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.867 25.887 -9.449 1.00 0.00 H new ATOM 0 HH22 ARG A 45 12.861 25.296 -10.784 1.00 0.00 H new ATOM 765 N GLU A 46 8.163 20.774 -4.269 1.00 0.00 N ATOM 766 CA GLU A 46 6.750 20.446 -4.422 1.00 0.00 C ATOM 767 C GLU A 46 5.935 20.989 -3.252 1.00 0.00 C ATOM 768 O GLU A 46 4.983 21.746 -3.443 1.00 0.00 O ATOM 769 CB GLU A 46 6.565 18.930 -4.527 1.00 0.00 C ATOM 770 CG GLU A 46 6.292 18.447 -5.942 1.00 0.00 C ATOM 771 CD GLU A 46 6.161 16.939 -6.028 1.00 0.00 C ATOM 772 OE1 GLU A 46 5.685 16.327 -5.049 1.00 0.00 O ATOM 773 OE2 GLU A 46 6.535 16.371 -7.075 1.00 0.00 O ATOM 0 H GLU A 46 8.759 19.979 -4.041 1.00 0.00 H new ATOM 0 HA GLU A 46 6.392 20.914 -5.339 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.461 18.436 -4.150 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.739 18.628 -3.883 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.376 18.909 -6.309 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.099 18.776 -6.596 1.00 0.00 H new ATOM 780 N TYR A 47 6.316 20.596 -2.041 1.00 0.00 N ATOM 781 CA TYR A 47 5.619 21.040 -0.840 1.00 0.00 C ATOM 782 C TYR A 47 5.875 22.522 -0.578 1.00 0.00 C ATOM 783 O TYR A 47 5.049 23.209 0.023 1.00 0.00 O ATOM 784 CB TYR A 47 6.064 20.214 0.368 1.00 0.00 C ATOM 785 CG TYR A 47 5.434 20.655 1.669 1.00 0.00 C ATOM 786 CD1 TYR A 47 5.974 21.702 2.406 1.00 0.00 C ATOM 787 CD2 TYR A 47 4.298 20.025 2.163 1.00 0.00 C ATOM 788 CE1 TYR A 47 5.402 22.108 3.596 1.00 0.00 C ATOM 789 CE2 TYR A 47 3.718 20.426 3.351 1.00 0.00 C ATOM 790 CZ TYR A 47 4.274 21.468 4.064 1.00 0.00 C ATOM 791 OH TYR A 47 3.700 21.869 5.249 1.00 0.00 O ATOM 0 H TYR A 47 7.103 19.971 -1.866 1.00 0.00 H new ATOM 0 HA TYR A 47 4.550 20.896 -0.997 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.818 19.167 0.192 1.00 0.00 H new ATOM 0 HB3 TYR A 47 7.148 20.276 0.460 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.856 22.207 2.042 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.861 19.208 1.609 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.836 22.922 4.157 1.00 0.00 H new ATOM 0 HE2 TYR A 47 2.834 19.927 3.720 1.00 0.00 H new ATOM 0 HH TYR A 47 2.913 21.316 5.435 1.00 0.00 H new ATOM 801 N ARG A 48 7.025 23.007 -1.035 1.00 0.00 N ATOM 802 CA ARG A 48 7.391 24.406 -0.851 1.00 0.00 C ATOM 803 C ARG A 48 6.605 25.303 -1.803 1.00 0.00 C ATOM 804 O ARG A 48 6.016 26.302 -1.389 1.00 0.00 O ATOM 805 CB ARG A 48 8.892 24.596 -1.076 1.00 0.00 C ATOM 806 CG ARG A 48 9.296 26.044 -1.297 1.00 0.00 C ATOM 807 CD ARG A 48 9.340 26.390 -2.778 1.00 0.00 C ATOM 808 NE ARG A 48 10.589 27.049 -3.149 1.00 0.00 N ATOM 809 CZ ARG A 48 11.050 27.103 -4.393 1.00 0.00 C ATOM 810 NH1 ARG A 48 10.368 26.540 -5.381 1.00 0.00 N ATOM 811 NH2 ARG A 48 12.196 27.720 -4.652 1.00 0.00 N ATOM 0 H ARG A 48 7.719 22.452 -1.535 1.00 0.00 H new ATOM 0 HA ARG A 48 7.146 24.689 0.173 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.432 24.204 -0.214 1.00 0.00 H new ATOM 0 HB3 ARG A 48 9.199 24.006 -1.940 1.00 0.00 H new ATOM 0 HG2 ARG A 48 8.590 26.701 -0.789 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.275 26.222 -0.851 1.00 0.00 H new ATOM 0 HD2 ARG A 48 9.221 25.480 -3.366 1.00 0.00 H new ATOM 0 HD3 ARG A 48 8.500 27.040 -3.024 1.00 0.00 H new ATOM 0 HE ARG A 48 11.138 27.492 -2.412 1.00 0.00 H new ATOM 0 HH11 ARG A 48 9.487 26.064 -5.186 1.00 0.00 H new ATOM 0 HH12 ARG A 48 10.724 26.583 -6.336 1.00 0.00 H new ATOM 0 HH21 ARG A 48 12.724 28.154 -3.895 1.00 0.00 H new ATOM 0 HH22 ARG A 48 12.549 27.760 -5.608 1.00 0.00 H new ATOM 825 N THR A 49 6.602 24.941 -3.082 1.00 0.00 N ATOM 826 CA THR A 49 5.891 25.713 -4.093 1.00 0.00 C ATOM 827 C THR A 49 4.384 25.649 -3.875 1.00 0.00 C ATOM 828 O THR A 49 3.669 26.622 -4.118 1.00 0.00 O ATOM 829 CB THR A 49 6.215 25.211 -5.514 1.00 0.00 C ATOM 830 OG1 THR A 49 7.612 25.373 -5.783 1.00 0.00 O ATOM 831 CG2 THR A 49 5.402 25.968 -6.553 1.00 0.00 C ATOM 0 H THR A 49 7.084 24.118 -3.442 1.00 0.00 H new ATOM 0 HA THR A 49 6.226 26.746 -3.995 1.00 0.00 H new ATOM 0 HB THR A 49 5.954 24.154 -5.571 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.098 24.579 -5.478 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.647 25.597 -7.548 1.00 0.00 H new ATOM 0 HG22 THR A 49 4.339 25.820 -6.362 1.00 0.00 H new ATOM 0 HG23 THR A 49 5.636 27.031 -6.494 1.00 0.00 H new ATOM 839 N LEU A 50 3.906 24.498 -3.416 1.00 0.00 N ATOM 840 CA LEU A 50 2.482 24.307 -3.164 1.00 0.00 C ATOM 841 C LEU A 50 2.046 25.053 -1.907 1.00 0.00 C ATOM 842 O LEU A 50 0.999 25.701 -1.888 1.00 0.00 O ATOM 843 CB LEU A 50 2.164 22.817 -3.022 1.00 0.00 C ATOM 844 CG LEU A 50 2.229 21.991 -4.308 1.00 0.00 C ATOM 845 CD1 LEU A 50 2.415 20.517 -3.986 1.00 0.00 C ATOM 846 CD2 LEU A 50 0.974 22.203 -5.142 1.00 0.00 C ATOM 0 H LEU A 50 4.484 23.683 -3.211 1.00 0.00 H new ATOM 0 HA LEU A 50 1.931 24.711 -4.013 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.858 22.385 -2.301 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.164 22.718 -2.600 1.00 0.00 H new ATOM 0 HG LEU A 50 3.088 22.326 -4.890 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.459 19.945 -4.913 1.00 0.00 H new ATOM 0 HD12 LEU A 50 3.343 20.380 -3.431 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.577 20.168 -3.383 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.038 21.608 -6.053 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.100 21.896 -4.568 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.884 23.257 -5.403 1.00 0.00 H new ATOM 858 N LYS A 51 2.857 24.959 -0.859 1.00 0.00 N ATOM 859 CA LYS A 51 2.559 25.628 0.402 1.00 0.00 C ATOM 860 C LYS A 51 2.757 27.135 0.279 1.00 0.00 C ATOM 861 O LYS A 51 2.127 27.914 0.994 1.00 0.00 O ATOM 862 CB LYS A 51 3.448 25.076 1.519 1.00 0.00 C ATOM 863 CG LYS A 51 3.163 25.684 2.881 1.00 0.00 C ATOM 864 CD LYS A 51 4.236 26.683 3.281 1.00 0.00 C ATOM 865 CE LYS A 51 5.546 25.988 3.619 1.00 0.00 C ATOM 866 NZ LYS A 51 5.744 25.861 5.089 1.00 0.00 N ATOM 0 H LYS A 51 3.726 24.426 -0.858 1.00 0.00 H new ATOM 0 HA LYS A 51 1.515 25.435 0.648 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.314 23.996 1.578 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.492 25.254 1.262 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.192 26.179 2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.104 24.893 3.629 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.397 27.390 2.468 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.896 27.259 4.142 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.559 24.998 3.164 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.376 26.548 3.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 6.648 25.382 5.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.757 26.807 5.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.966 25.305 5.497 1.00 0.00 H new ATOM 880 N ARG A 52 3.635 27.540 -0.633 1.00 0.00 N ATOM 881 CA ARG A 52 3.915 28.954 -0.850 1.00 0.00 C ATOM 882 C ARG A 52 2.868 29.581 -1.766 1.00 0.00 C ATOM 883 O ARG A 52 2.471 30.732 -1.577 1.00 0.00 O ATOM 884 CB ARG A 52 5.309 29.133 -1.454 1.00 0.00 C ATOM 885 CG ARG A 52 6.431 29.037 -0.434 1.00 0.00 C ATOM 886 CD ARG A 52 6.532 30.302 0.404 1.00 0.00 C ATOM 887 NE ARG A 52 6.791 31.483 -0.415 1.00 0.00 N ATOM 888 CZ ARG A 52 6.587 32.727 0.003 1.00 0.00 C ATOM 889 NH1 ARG A 52 6.124 32.952 1.225 1.00 0.00 N ATOM 890 NH2 ARG A 52 6.847 33.750 -0.801 1.00 0.00 N ATOM 0 H ARG A 52 4.165 26.908 -1.234 1.00 0.00 H new ATOM 0 HA ARG A 52 3.877 29.458 0.116 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.463 28.376 -2.223 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.360 30.103 -1.948 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.259 28.180 0.218 1.00 0.00 H new ATOM 0 HG3 ARG A 52 7.377 28.863 -0.947 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.605 30.443 0.960 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.330 30.188 1.138 1.00 0.00 H new ATOM 0 HE ARG A 52 7.148 31.345 -1.360 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.924 32.169 1.847 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.968 33.908 1.543 1.00 0.00 H new ATOM 0 HH21 ARG A 52 7.204 33.582 -1.742 1.00 0.00 H new ATOM 0 HH22 ARG A 52 6.690 34.705 -0.479 1.00 0.00 H new ATOM 904 N THR A 53 2.423 28.817 -2.758 1.00 0.00 N ATOM 905 CA THR A 53 1.423 29.298 -3.704 1.00 0.00 C ATOM 906 C THR A 53 0.022 29.219 -3.110 1.00 0.00 C ATOM 907 O THR A 53 -0.855 30.014 -3.452 1.00 0.00 O ATOM 908 CB THR A 53 1.459 28.493 -5.017 1.00 0.00 C ATOM 909 OG1 THR A 53 0.697 29.166 -6.025 1.00 0.00 O ATOM 910 CG2 THR A 53 0.905 27.092 -4.807 1.00 0.00 C ATOM 0 H THR A 53 2.739 27.862 -2.928 1.00 0.00 H new ATOM 0 HA THR A 53 1.665 30.339 -3.918 1.00 0.00 H new ATOM 0 HB THR A 53 2.497 28.412 -5.340 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.726 28.649 -6.857 1.00 0.00 H new ATOM 0 HG21 THR A 53 0.940 26.542 -5.747 1.00 0.00 H new ATOM 0 HG22 THR A 53 1.504 26.572 -4.060 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.127 27.157 -4.463 1.00 0.00 H new