USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 367 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 Set 1.1: A 40 SER OG : rot 86:sc= 0.985 USER MOD Set 1.2: A 46 ASN : amide:sc= -3.42 K(o=-2.4,f=-5.7!) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.307) USER MOD Single : A 8 GLN : amide:sc= -1.98! C(o=-2!,f=-7.9!) USER MOD Single : A 11 GLN : amide:sc=-0.00434 K(o=-0.0043,f=-0.94) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -1.38 X(o=-1.4,f=-1.8!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc=-0.00766 K(o=-0.0077,f=-0.57) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.519 K(o=-0.52,f=-1.2) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -28.188 11.728 -21.786 1.00 0.00 N ATOM 2 CA ARG A 1 -28.148 13.150 -22.086 1.00 0.00 C ATOM 3 C ARG A 1 -29.517 13.785 -21.831 1.00 0.00 C ATOM 4 O ARG A 1 -30.184 14.225 -22.766 1.00 0.00 O ATOM 5 CB ARG A 1 -27.743 13.394 -23.542 1.00 0.00 C ATOM 6 CG ARG A 1 -27.377 14.862 -23.769 1.00 0.00 C ATOM 7 CD ARG A 1 -25.864 15.069 -23.682 1.00 0.00 C ATOM 8 NE ARG A 1 -25.370 15.721 -24.917 1.00 0.00 N ATOM 9 CZ ARG A 1 -25.261 15.102 -26.101 1.00 0.00 C ATOM 10 NH1 ARG A 1 -25.609 13.813 -26.218 1.00 0.00 N ATOM 11 NH2 ARG A 1 -24.802 15.772 -27.167 1.00 0.00 N ATOM 0 H1 ARG A 1 -27.253 11.309 -21.963 1.00 0.00 H new ATOM 0 H2 ARG A 1 -28.445 11.591 -20.788 1.00 0.00 H new ATOM 0 H3 ARG A 1 -28.895 11.265 -22.392 1.00 0.00 H new ATOM 0 HA ARG A 1 -27.405 13.607 -21.432 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -26.894 12.760 -23.799 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -28.563 13.113 -24.203 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -27.736 15.183 -24.747 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -27.876 15.484 -23.026 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -25.622 15.683 -22.815 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -25.365 14.110 -23.543 1.00 0.00 H new ATOM 0 HE ARG A 1 -25.096 16.702 -24.863 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -25.957 13.303 -25.406 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -25.526 13.342 -27.119 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -24.536 16.753 -27.077 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -24.719 15.301 -28.068 1.00 0.00 H new ATOM 22 N ILE A 2 -29.895 13.812 -20.562 1.00 0.00 N ATOM 23 CA ILE A 2 -31.171 14.385 -20.172 1.00 0.00 C ATOM 24 C ILE A 2 -31.152 15.891 -20.441 1.00 0.00 C ATOM 25 O ILE A 2 -32.183 16.483 -20.756 1.00 0.00 O ATOM 26 CB ILE A 2 -31.501 14.022 -18.724 1.00 0.00 C ATOM 27 CG1 ILE A 2 -30.520 14.684 -17.755 1.00 0.00 C ATOM 28 CG2 ILE A 2 -31.556 12.504 -18.537 1.00 0.00 C ATOM 29 CD1 ILE A 2 -31.043 14.624 -16.318 1.00 0.00 C ATOM 0 H ILE A 2 -29.339 13.446 -19.790 1.00 0.00 H new ATOM 0 HA ILE A 2 -31.978 13.964 -20.772 1.00 0.00 H new ATOM 0 HB ILE A 2 -32.493 14.410 -18.493 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -29.552 14.186 -17.815 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -30.362 15.723 -18.045 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -31.792 12.274 -17.498 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -32.325 12.085 -19.186 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -30.589 12.071 -18.794 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -30.326 15.102 -15.650 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -31.999 15.144 -16.257 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -31.177 13.583 -16.023 1.00 0.00 H new ATOM 40 N TYR A 3 -29.966 16.468 -20.305 1.00 0.00 N ATOM 41 CA TYR A 3 -29.799 17.894 -20.528 1.00 0.00 C ATOM 42 C TYR A 3 -30.349 18.702 -19.351 1.00 0.00 C ATOM 43 O TYR A 3 -29.658 19.563 -18.807 1.00 0.00 O ATOM 44 CB TYR A 3 -30.613 18.224 -21.782 1.00 0.00 C ATOM 45 CG TYR A 3 -29.979 19.294 -22.672 1.00 0.00 C ATOM 46 CD1 TYR A 3 -29.411 20.416 -22.104 1.00 0.00 C ATOM 47 CD2 TYR A 3 -29.976 19.138 -24.043 1.00 0.00 C ATOM 48 CE1 TYR A 3 -28.815 21.424 -22.941 1.00 0.00 C ATOM 49 CE2 TYR A 3 -29.378 20.146 -24.881 1.00 0.00 C ATOM 50 CZ TYR A 3 -28.828 21.240 -24.289 1.00 0.00 C ATOM 51 OH TYR A 3 -28.265 22.192 -25.080 1.00 0.00 O ATOM 0 H TYR A 3 -29.113 15.974 -20.043 1.00 0.00 H new ATOM 0 HA TYR A 3 -28.744 18.143 -20.637 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -30.747 17.313 -22.366 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -31.606 18.558 -21.481 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -29.414 20.538 -21.031 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -30.422 18.261 -24.488 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -28.367 22.307 -22.509 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -29.367 20.035 -25.955 1.00 0.00 H new ATOM 0 HH TYR A 3 -28.347 21.927 -26.020 1.00 0.00 H new ATOM 60 N LYS A 4 -31.588 18.396 -18.992 1.00 0.00 N ATOM 61 CA LYS A 4 -32.238 19.083 -17.890 1.00 0.00 C ATOM 62 C LYS A 4 -31.211 19.360 -16.790 1.00 0.00 C ATOM 63 O LYS A 4 -30.993 20.511 -16.415 1.00 0.00 O ATOM 64 CB LYS A 4 -33.455 18.291 -17.408 1.00 0.00 C ATOM 65 CG LYS A 4 -33.056 16.877 -16.982 1.00 0.00 C ATOM 66 CD LYS A 4 -34.241 15.915 -17.091 1.00 0.00 C ATOM 67 CE LYS A 4 -35.186 16.072 -15.897 1.00 0.00 C ATOM 68 NZ LYS A 4 -36.225 17.084 -16.190 1.00 0.00 N ATOM 0 H LYS A 4 -32.158 17.682 -19.445 1.00 0.00 H new ATOM 0 HA LYS A 4 -32.623 20.048 -18.218 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -33.922 18.809 -16.570 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -34.198 18.239 -18.204 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -32.237 16.523 -17.608 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -32.689 16.893 -15.956 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -34.784 16.105 -18.017 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -33.878 14.889 -17.139 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -35.656 15.115 -15.669 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -34.620 16.368 -15.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -36.229 17.805 -15.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -36.021 17.536 -17.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -37.156 16.623 -16.232 1.00 0.00 H new ATOM 78 N GLY A 5 -30.606 18.286 -16.304 1.00 0.00 N ATOM 79 CA GLY A 5 -29.608 18.399 -15.255 1.00 0.00 C ATOM 80 C GLY A 5 -28.910 17.058 -15.016 1.00 0.00 C ATOM 81 O GLY A 5 -29.025 16.478 -13.937 1.00 0.00 O ATOM 0 H GLY A 5 -30.788 17.333 -16.618 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -28.870 19.153 -15.529 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -30.081 18.736 -14.333 1.00 0.00 H new ATOM 85 N VAL A 6 -28.202 16.605 -16.039 1.00 0.00 N ATOM 86 CA VAL A 6 -27.485 15.343 -15.955 1.00 0.00 C ATOM 87 C VAL A 6 -26.675 15.309 -14.656 1.00 0.00 C ATOM 88 O VAL A 6 -26.533 16.328 -13.982 1.00 0.00 O ATOM 89 CB VAL A 6 -26.623 15.146 -17.203 1.00 0.00 C ATOM 90 CG1 VAL A 6 -26.274 13.669 -17.400 1.00 0.00 C ATOM 91 CG2 VAL A 6 -27.315 15.716 -18.442 1.00 0.00 C ATOM 0 H VAL A 6 -28.109 17.089 -16.932 1.00 0.00 H new ATOM 0 HA VAL A 6 -28.184 14.507 -15.925 1.00 0.00 H new ATOM 0 HB VAL A 6 -25.692 15.694 -17.058 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -25.661 13.556 -18.294 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -25.722 13.307 -16.533 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -27.191 13.091 -17.514 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -26.681 15.563 -19.315 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -28.268 15.209 -18.592 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -27.490 16.783 -18.303 1.00 0.00 H new ATOM 101 N ILE A 7 -26.166 14.126 -14.346 1.00 0.00 N ATOM 102 CA ILE A 7 -25.374 13.945 -13.141 1.00 0.00 C ATOM 103 C ILE A 7 -23.959 14.472 -13.383 1.00 0.00 C ATOM 104 O ILE A 7 -23.422 15.217 -12.564 1.00 0.00 O ATOM 105 CB ILE A 7 -25.418 12.485 -12.686 1.00 0.00 C ATOM 106 CG1 ILE A 7 -24.818 11.561 -13.748 1.00 0.00 C ATOM 107 CG2 ILE A 7 -26.841 12.072 -12.303 1.00 0.00 C ATOM 108 CD1 ILE A 7 -24.748 10.119 -13.243 1.00 0.00 C ATOM 0 H ILE A 7 -26.286 13.283 -14.908 1.00 0.00 H new ATOM 0 HA ILE A 7 -25.793 14.524 -12.318 1.00 0.00 H new ATOM 0 HB ILE A 7 -24.803 12.388 -11.791 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -25.421 11.604 -14.655 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -23.819 11.906 -14.013 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -26.844 11.030 -11.983 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -27.196 12.703 -11.488 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -27.498 12.189 -13.165 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -24.318 9.483 -14.017 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -24.125 10.076 -12.350 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -25.752 9.769 -13.002 1.00 0.00 H new ATOM 119 N GLN A 8 -23.395 14.066 -14.510 1.00 0.00 N ATOM 120 CA GLN A 8 -22.052 14.488 -14.870 1.00 0.00 C ATOM 121 C GLN A 8 -22.009 16.004 -15.077 1.00 0.00 C ATOM 122 O GLN A 8 -20.961 16.627 -14.916 1.00 0.00 O ATOM 123 CB GLN A 8 -21.560 13.750 -16.116 1.00 0.00 C ATOM 124 CG GLN A 8 -22.219 14.307 -17.379 1.00 0.00 C ATOM 125 CD GLN A 8 -22.562 13.185 -18.360 1.00 0.00 C ATOM 126 OE1 GLN A 8 -23.715 12.866 -18.602 1.00 0.00 O ATOM 127 NE2 GLN A 8 -21.499 12.604 -18.910 1.00 0.00 N ATOM 0 H GLN A 8 -23.844 13.449 -15.187 1.00 0.00 H new ATOM 0 HA GLN A 8 -21.381 14.234 -14.050 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -20.477 13.844 -16.195 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -21.782 12.687 -16.025 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -23.125 14.850 -17.111 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -21.549 15.021 -17.858 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -20.561 12.920 -18.664 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -21.622 11.843 -19.578 1.00 0.00 H new ATOM 134 N ALA A 9 -23.161 16.552 -15.431 1.00 0.00 N ATOM 135 CA ALA A 9 -23.269 17.983 -15.662 1.00 0.00 C ATOM 136 C ALA A 9 -22.494 18.730 -14.576 1.00 0.00 C ATOM 137 O ALA A 9 -22.000 19.833 -14.808 1.00 0.00 O ATOM 138 CB ALA A 9 -24.745 18.384 -15.705 1.00 0.00 C ATOM 0 H ALA A 9 -24.028 16.032 -15.564 1.00 0.00 H new ATOM 0 HA ALA A 9 -22.831 18.250 -16.623 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -24.826 19.457 -15.878 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -25.244 17.848 -16.512 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -25.218 18.133 -14.756 1.00 0.00 H new ATOM 144 N ILE A 10 -22.410 18.101 -13.414 1.00 0.00 N ATOM 145 CA ILE A 10 -21.703 18.692 -12.291 1.00 0.00 C ATOM 146 C ILE A 10 -20.332 19.185 -12.760 1.00 0.00 C ATOM 147 O ILE A 10 -19.741 20.069 -12.140 1.00 0.00 O ATOM 148 CB ILE A 10 -21.635 17.708 -11.121 1.00 0.00 C ATOM 149 CG1 ILE A 10 -22.869 17.835 -10.226 1.00 0.00 C ATOM 150 CG2 ILE A 10 -20.335 17.880 -10.334 1.00 0.00 C ATOM 151 CD1 ILE A 10 -23.802 16.636 -10.405 1.00 0.00 C ATOM 0 H ILE A 10 -22.820 17.186 -13.225 1.00 0.00 H new ATOM 0 HA ILE A 10 -22.244 19.560 -11.915 1.00 0.00 H new ATOM 0 HB ILE A 10 -21.634 16.696 -11.526 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -22.560 17.908 -9.183 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -23.403 18.755 -10.465 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -20.313 17.169 -9.508 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -19.485 17.699 -10.992 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -20.280 18.895 -9.940 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -24.671 16.751 -9.757 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -24.128 16.581 -11.444 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -23.272 15.720 -10.142 1.00 0.00 H new ATOM 162 N GLN A 11 -19.867 18.593 -13.850 1.00 0.00 N ATOM 163 CA GLN A 11 -18.577 18.962 -14.409 1.00 0.00 C ATOM 164 C GLN A 11 -18.433 20.484 -14.453 1.00 0.00 C ATOM 165 O GLN A 11 -17.323 21.008 -14.382 1.00 0.00 O ATOM 166 CB GLN A 11 -18.388 18.353 -15.800 1.00 0.00 C ATOM 167 CG GLN A 11 -18.990 19.254 -16.879 1.00 0.00 C ATOM 168 CD GLN A 11 -19.348 18.449 -18.130 1.00 0.00 C ATOM 169 OE1 GLN A 11 -18.937 17.314 -18.307 1.00 0.00 O ATOM 170 NE2 GLN A 11 -20.133 19.098 -18.985 1.00 0.00 N ATOM 0 H GLN A 11 -20.360 17.861 -14.361 1.00 0.00 H new ATOM 0 HA GLN A 11 -17.795 18.561 -13.763 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -17.326 18.206 -15.995 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -18.858 17.370 -15.838 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -19.882 19.745 -16.491 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -18.281 20.040 -17.139 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -20.441 20.047 -18.775 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -20.427 18.646 -19.851 1.00 0.00 H new ATOM 177 N LYS A 12 -19.571 21.152 -14.568 1.00 0.00 N ATOM 178 CA LYS A 12 -19.587 22.603 -14.622 1.00 0.00 C ATOM 179 C LYS A 12 -18.682 23.160 -13.521 1.00 0.00 C ATOM 180 O LYS A 12 -18.074 24.216 -13.685 1.00 0.00 O ATOM 181 CB LYS A 12 -21.023 23.128 -14.563 1.00 0.00 C ATOM 182 CG LYS A 12 -21.808 22.448 -13.440 1.00 0.00 C ATOM 183 CD LYS A 12 -21.513 23.105 -12.090 1.00 0.00 C ATOM 184 CE LYS A 12 -22.612 24.100 -11.711 1.00 0.00 C ATOM 185 NZ LYS A 12 -23.373 23.609 -10.540 1.00 0.00 N ATOM 0 H LYS A 12 -20.490 20.714 -14.625 1.00 0.00 H new ATOM 0 HA LYS A 12 -19.185 22.952 -15.573 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -21.014 24.206 -14.404 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -21.519 22.951 -15.517 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -22.876 22.506 -13.651 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -21.548 21.390 -13.398 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -21.430 22.339 -11.319 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -20.552 23.618 -12.134 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -22.170 25.070 -11.484 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -23.286 24.246 -12.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -24.115 24.296 -10.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -23.810 22.694 -10.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -22.729 23.492 -9.732 1.00 0.00 H new ATOM 195 N SER A 13 -18.623 22.423 -12.421 1.00 0.00 N ATOM 196 CA SER A 13 -17.804 22.829 -11.291 1.00 0.00 C ATOM 197 C SER A 13 -16.342 22.953 -11.723 1.00 0.00 C ATOM 198 O SER A 13 -15.625 23.837 -11.257 1.00 0.00 O ATOM 199 CB SER A 13 -17.933 21.838 -10.132 1.00 0.00 C ATOM 200 OG SER A 13 -18.737 22.355 -9.076 1.00 0.00 O ATOM 0 H SER A 13 -19.129 21.547 -12.288 1.00 0.00 H new ATOM 0 HA SER A 13 -18.158 23.800 -10.944 1.00 0.00 H new ATOM 0 HB2 SER A 13 -18.368 20.908 -10.497 1.00 0.00 H new ATOM 0 HB3 SER A 13 -16.941 21.597 -9.749 1.00 0.00 H new ATOM 0 HG SER A 13 -18.797 21.693 -8.356 1.00 0.00 H new ATOM 205 N ASP A 14 -15.940 22.052 -12.609 1.00 0.00 N ATOM 206 CA ASP A 14 -14.576 22.050 -13.109 1.00 0.00 C ATOM 207 C ASP A 14 -14.299 23.372 -13.828 1.00 0.00 C ATOM 208 O ASP A 14 -13.163 23.842 -13.854 1.00 0.00 O ATOM 209 CB ASP A 14 -14.358 20.913 -14.109 1.00 0.00 C ATOM 210 CG ASP A 14 -12.902 20.677 -14.513 1.00 0.00 C ATOM 211 OD1 ASP A 14 -12.043 20.752 -13.608 1.00 0.00 O ATOM 212 OD2 ASP A 14 -12.681 20.427 -15.718 1.00 0.00 O ATOM 0 H ASP A 14 -16.536 21.319 -12.993 1.00 0.00 H new ATOM 0 HA ASP A 14 -13.906 21.917 -12.260 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -14.754 19.992 -13.681 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -14.939 21.123 -15.007 1.00 0.00 H new ATOM 216 N GLU A 15 -15.356 23.934 -14.395 1.00 0.00 N ATOM 217 CA GLU A 15 -15.241 25.191 -15.112 1.00 0.00 C ATOM 218 C GLU A 15 -15.143 26.357 -14.127 1.00 0.00 C ATOM 219 O GLU A 15 -14.912 27.497 -14.529 1.00 0.00 O ATOM 220 CB GLU A 15 -16.415 25.384 -16.074 1.00 0.00 C ATOM 221 CG GLU A 15 -16.365 24.363 -17.212 1.00 0.00 C ATOM 222 CD GLU A 15 -15.850 25.004 -18.502 1.00 0.00 C ATOM 223 OE1 GLU A 15 -16.208 26.179 -18.734 1.00 0.00 O ATOM 224 OE2 GLU A 15 -15.110 24.304 -19.228 1.00 0.00 O ATOM 0 H GLU A 15 -16.297 23.541 -14.372 1.00 0.00 H new ATOM 0 HA GLU A 15 -14.328 25.165 -15.706 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -17.355 25.283 -15.531 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -16.391 26.393 -16.485 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -15.718 23.532 -16.931 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -17.360 23.950 -17.379 1.00 0.00 H new ATOM 229 N GLY A 16 -15.322 26.033 -12.855 1.00 0.00 N ATOM 230 CA GLY A 16 -15.256 27.039 -11.808 1.00 0.00 C ATOM 231 C GLY A 16 -15.201 26.389 -10.424 1.00 0.00 C ATOM 232 O GLY A 16 -16.235 26.158 -9.801 1.00 0.00 O ATOM 0 H GLY A 16 -15.513 25.087 -12.525 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -14.375 27.664 -11.955 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -16.126 27.693 -11.872 1.00 0.00 H new ATOM 236 N HIS A 17 -13.982 26.111 -9.985 1.00 0.00 N ATOM 237 CA HIS A 17 -13.778 25.492 -8.687 1.00 0.00 C ATOM 238 C HIS A 17 -12.341 25.736 -8.221 1.00 0.00 C ATOM 239 O HIS A 17 -11.453 25.976 -9.038 1.00 0.00 O ATOM 240 CB HIS A 17 -14.142 24.007 -8.730 1.00 0.00 C ATOM 241 CG HIS A 17 -13.208 23.169 -9.571 1.00 0.00 C ATOM 242 ND1 HIS A 17 -12.912 21.850 -9.275 1.00 0.00 N ATOM 243 CD2 HIS A 17 -12.510 23.477 -10.702 1.00 0.00 C ATOM 244 CE1 HIS A 17 -12.071 21.395 -10.192 1.00 0.00 C ATOM 245 NE2 HIS A 17 -11.822 22.404 -11.074 1.00 0.00 N ATOM 0 H HIS A 17 -13.126 26.303 -10.505 1.00 0.00 H new ATOM 0 HA HIS A 17 -14.443 25.949 -7.955 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -14.148 23.615 -7.713 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -15.155 23.903 -9.118 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -12.516 24.431 -11.208 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -11.655 20.399 -10.233 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -11.208 22.345 -11.886 1.00 0.00 H new ATOM 253 N PRO A 18 -12.153 25.665 -6.877 1.00 0.00 N ATOM 254 CA PRO A 18 -10.838 25.876 -6.293 1.00 0.00 C ATOM 255 C PRO A 18 -9.936 24.661 -6.518 1.00 0.00 C ATOM 256 O PRO A 18 -10.357 23.674 -7.122 1.00 0.00 O ATOM 257 CB PRO A 18 -11.102 26.157 -4.822 1.00 0.00 C ATOM 258 CG PRO A 18 -12.502 25.636 -4.543 1.00 0.00 C ATOM 259 CD PRO A 18 -13.181 25.384 -5.879 1.00 0.00 C ATOM 0 HA PRO A 18 -10.301 26.706 -6.753 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.367 25.658 -4.191 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -11.033 27.224 -4.610 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.458 24.717 -3.958 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.069 26.360 -3.957 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -13.536 24.356 -5.955 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -14.048 26.031 -6.011 1.00 0.00 H new ATOM 264 N PHE A 19 -8.713 24.771 -6.021 1.00 0.00 N ATOM 265 CA PHE A 19 -7.750 23.694 -6.161 1.00 0.00 C ATOM 266 C PHE A 19 -7.304 23.176 -4.792 1.00 0.00 C ATOM 267 O PHE A 19 -7.067 21.980 -4.623 1.00 0.00 O ATOM 268 CB PHE A 19 -6.536 24.271 -6.894 1.00 0.00 C ATOM 269 CG PHE A 19 -6.537 24.007 -8.401 1.00 0.00 C ATOM 270 CD1 PHE A 19 -7.175 24.865 -9.242 1.00 0.00 C ATOM 271 CD2 PHE A 19 -5.898 22.915 -8.900 1.00 0.00 C ATOM 272 CE1 PHE A 19 -7.176 24.619 -10.640 1.00 0.00 C ATOM 273 CE2 PHE A 19 -5.897 22.670 -10.299 1.00 0.00 C ATOM 274 CZ PHE A 19 -6.537 23.528 -11.140 1.00 0.00 C ATOM 0 H PHE A 19 -8.367 25.590 -5.521 1.00 0.00 H new ATOM 0 HA PHE A 19 -8.198 22.863 -6.706 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.499 25.347 -6.724 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.629 23.849 -6.462 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -7.681 25.733 -8.846 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.391 22.234 -8.232 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -7.685 25.299 -11.307 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.389 21.803 -10.695 1.00 0.00 H new ATOM 0 HZ PHE A 19 -6.537 23.342 -12.204 1.00 0.00 H new ATOM 283 N ARG A 20 -7.203 24.101 -3.849 1.00 0.00 N ATOM 284 CA ARG A 20 -6.791 23.753 -2.500 1.00 0.00 C ATOM 285 C ARG A 20 -7.906 22.989 -1.784 1.00 0.00 C ATOM 286 O ARG A 20 -7.636 22.127 -0.950 1.00 0.00 O ATOM 287 CB ARG A 20 -6.438 25.004 -1.692 1.00 0.00 C ATOM 288 CG ARG A 20 -4.945 25.324 -1.800 1.00 0.00 C ATOM 289 CD ARG A 20 -4.096 24.106 -1.430 1.00 0.00 C ATOM 290 NE ARG A 20 -3.076 24.488 -0.427 1.00 0.00 N ATOM 291 CZ ARG A 20 -1.924 23.830 -0.240 1.00 0.00 C ATOM 292 NH1 ARG A 20 -1.638 22.754 -0.985 1.00 0.00 N ATOM 293 NH2 ARG A 20 -1.057 24.247 0.693 1.00 0.00 N ATOM 0 H ARG A 20 -7.399 25.092 -3.993 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.906 23.122 -2.576 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.022 25.851 -2.053 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.707 24.854 -0.646 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.710 25.641 -2.816 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.699 26.157 -1.141 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.732 23.316 -1.031 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.611 23.706 -2.320 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.262 25.303 0.158 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.297 22.435 -1.695 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.761 22.253 -0.842 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.274 25.066 1.261 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.180 23.746 0.835 1.00 0.00 H new ATOM 304 N ALA A 21 -9.135 23.333 -2.136 1.00 0.00 N ATOM 305 CA ALA A 21 -10.293 22.691 -1.537 1.00 0.00 C ATOM 306 C ALA A 21 -10.225 21.185 -1.796 1.00 0.00 C ATOM 307 O ALA A 21 -10.622 20.387 -0.948 1.00 0.00 O ATOM 308 CB ALA A 21 -11.572 23.321 -2.094 1.00 0.00 C ATOM 0 H ALA A 21 -9.355 24.048 -2.829 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.300 22.841 -0.457 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -12.440 22.839 -1.645 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -11.585 24.385 -1.859 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.602 23.188 -3.175 1.00 0.00 H new ATOM 314 N TYR A 22 -9.720 20.840 -2.971 1.00 0.00 N ATOM 315 CA TYR A 22 -9.595 19.444 -3.352 1.00 0.00 C ATOM 316 C TYR A 22 -8.496 18.751 -2.543 1.00 0.00 C ATOM 317 O TYR A 22 -8.619 17.576 -2.201 1.00 0.00 O ATOM 318 CB TYR A 22 -9.200 19.443 -4.830 1.00 0.00 C ATOM 319 CG TYR A 22 -10.130 18.618 -5.722 1.00 0.00 C ATOM 320 CD1 TYR A 22 -11.471 18.934 -5.801 1.00 0.00 C ATOM 321 CD2 TYR A 22 -9.627 17.556 -6.446 1.00 0.00 C ATOM 322 CE1 TYR A 22 -12.346 18.156 -6.640 1.00 0.00 C ATOM 323 CE2 TYR A 22 -10.502 16.778 -7.286 1.00 0.00 C ATOM 324 CZ TYR A 22 -11.818 17.117 -7.341 1.00 0.00 C ATOM 325 OH TYR A 22 -12.644 16.383 -8.134 1.00 0.00 O ATOM 0 H TYR A 22 -9.392 21.504 -3.672 1.00 0.00 H new ATOM 0 HA TYR A 22 -10.528 18.912 -3.168 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.184 20.471 -5.192 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.185 19.056 -4.924 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -11.864 19.765 -5.234 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.578 17.308 -6.383 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.397 18.392 -6.711 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.122 15.945 -7.859 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.130 15.675 -8.575 1.00 0.00 H new ATOM 334 N LEU A 23 -7.447 19.509 -2.259 1.00 0.00 N ATOM 335 CA LEU A 23 -6.328 18.983 -1.497 1.00 0.00 C ATOM 336 C LEU A 23 -6.841 18.409 -0.176 1.00 0.00 C ATOM 337 O LEU A 23 -6.477 17.298 0.205 1.00 0.00 O ATOM 338 CB LEU A 23 -5.247 20.053 -1.325 1.00 0.00 C ATOM 339 CG LEU A 23 -4.514 20.055 0.018 1.00 0.00 C ATOM 340 CD1 LEU A 23 -3.013 20.272 -0.177 1.00 0.00 C ATOM 341 CD2 LEU A 23 -5.123 21.083 0.974 1.00 0.00 C ATOM 0 H LEU A 23 -7.349 20.484 -2.543 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.851 18.165 -2.036 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.510 19.928 -2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.706 21.031 -1.468 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.640 19.075 0.477 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.516 20.269 0.793 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.607 19.471 -0.795 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.845 21.230 -0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.583 21.064 1.921 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.049 22.078 0.534 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.171 20.841 1.149 1.00 0.00 H new ATOM 352 N GLU A 24 -7.679 19.192 0.487 1.00 0.00 N ATOM 353 CA GLU A 24 -8.246 18.775 1.758 1.00 0.00 C ATOM 354 C GLU A 24 -8.900 17.399 1.623 1.00 0.00 C ATOM 355 O GLU A 24 -8.986 16.650 2.594 1.00 0.00 O ATOM 356 CB GLU A 24 -9.247 19.809 2.277 1.00 0.00 C ATOM 357 CG GLU A 24 -9.100 20.006 3.787 1.00 0.00 C ATOM 358 CD GLU A 24 -8.777 21.463 4.121 1.00 0.00 C ATOM 359 OE1 GLU A 24 -7.576 21.807 4.060 1.00 0.00 O ATOM 360 OE2 GLU A 24 -9.738 22.202 4.429 1.00 0.00 O ATOM 0 H GLU A 24 -7.979 20.113 0.168 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.438 18.701 2.486 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -9.091 20.759 1.766 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -10.262 19.485 2.046 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.022 19.710 4.287 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.310 19.358 4.167 1.00 0.00 H new ATOM 365 N SER A 25 -9.343 17.107 0.408 1.00 0.00 N ATOM 366 CA SER A 25 -9.986 15.834 0.132 1.00 0.00 C ATOM 367 C SER A 25 -9.065 14.683 0.541 1.00 0.00 C ATOM 368 O SER A 25 -9.519 13.554 0.723 1.00 0.00 O ATOM 369 CB SER A 25 -10.360 15.714 -1.347 1.00 0.00 C ATOM 370 OG SER A 25 -11.472 14.847 -1.548 1.00 0.00 O ATOM 0 H SER A 25 -9.269 17.731 -0.396 1.00 0.00 H new ATOM 0 HA SER A 25 -10.905 15.782 0.716 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.595 16.702 -1.743 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.503 15.341 -1.908 1.00 0.00 H new ATOM 0 HG SER A 25 -11.680 14.798 -2.504 1.00 0.00 H new ATOM 375 N GLU A 26 -7.788 15.008 0.675 1.00 0.00 N ATOM 376 CA GLU A 26 -6.799 14.015 1.060 1.00 0.00 C ATOM 377 C GLU A 26 -7.170 13.390 2.406 1.00 0.00 C ATOM 378 O GLU A 26 -7.126 12.171 2.562 1.00 0.00 O ATOM 379 CB GLU A 26 -5.398 14.627 1.107 1.00 0.00 C ATOM 380 CG GLU A 26 -5.335 15.778 2.113 1.00 0.00 C ATOM 381 CD GLU A 26 -4.245 16.781 1.732 1.00 0.00 C ATOM 382 OE1 GLU A 26 -3.445 16.436 0.835 1.00 0.00 O ATOM 383 OE2 GLU A 26 -4.234 17.869 2.346 1.00 0.00 O ATOM 0 H GLU A 26 -7.415 15.945 0.524 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.791 13.228 0.306 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.672 13.861 1.380 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.122 14.990 0.117 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.300 16.283 2.154 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.139 15.384 3.110 1.00 0.00 H new ATOM 388 N VAL A 27 -7.528 14.254 3.345 1.00 0.00 N ATOM 389 CA VAL A 27 -7.906 13.802 4.673 1.00 0.00 C ATOM 390 C VAL A 27 -9.299 13.170 4.614 1.00 0.00 C ATOM 391 O VAL A 27 -9.580 12.212 5.333 1.00 0.00 O ATOM 392 CB VAL A 27 -7.819 14.963 5.665 1.00 0.00 C ATOM 393 CG1 VAL A 27 -6.362 15.290 6.000 1.00 0.00 C ATOM 394 CG2 VAL A 27 -8.549 16.197 5.132 1.00 0.00 C ATOM 0 H VAL A 27 -7.564 15.265 3.212 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.216 13.037 5.027 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.314 14.654 6.586 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.328 16.119 6.707 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.885 14.416 6.443 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.833 15.569 5.089 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.471 17.007 5.857 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.097 16.508 4.190 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.599 15.956 4.968 1.00 0.00 H new ATOM 404 N ALA A 28 -10.133 13.730 3.751 1.00 0.00 N ATOM 405 CA ALA A 28 -11.488 13.234 3.589 1.00 0.00 C ATOM 406 C ALA A 28 -11.440 11.790 3.084 1.00 0.00 C ATOM 407 O ALA A 28 -12.240 10.955 3.502 1.00 0.00 O ATOM 408 CB ALA A 28 -12.261 14.156 2.644 1.00 0.00 C ATOM 0 H ALA A 28 -9.896 14.524 3.156 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.013 13.233 4.544 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -13.278 13.783 2.523 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -12.291 15.162 3.061 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -11.766 14.180 1.673 1.00 0.00 H new ATOM 414 N ILE A 29 -10.494 11.541 2.191 1.00 0.00 N ATOM 415 CA ILE A 29 -10.331 10.212 1.624 1.00 0.00 C ATOM 416 C ILE A 29 -9.605 9.318 2.631 1.00 0.00 C ATOM 417 O ILE A 29 -9.871 8.120 2.707 1.00 0.00 O ATOM 418 CB ILE A 29 -9.639 10.293 0.262 1.00 0.00 C ATOM 419 CG1 ILE A 29 -8.191 10.763 0.408 1.00 0.00 C ATOM 420 CG2 ILE A 29 -10.433 11.174 -0.706 1.00 0.00 C ATOM 421 CD1 ILE A 29 -7.407 10.535 -0.885 1.00 0.00 C ATOM 0 H ILE A 29 -9.832 12.236 1.846 1.00 0.00 H new ATOM 0 HA ILE A 29 -11.303 9.756 1.436 1.00 0.00 H new ATOM 0 HB ILE A 29 -9.610 9.291 -0.165 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.173 11.822 0.666 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.712 10.227 1.227 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -9.919 11.214 -1.666 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.430 10.755 -0.845 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.517 12.181 -0.297 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.381 10.878 -0.754 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.406 9.472 -1.127 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.874 11.092 -1.697 1.00 0.00 H new ATOM 432 N SER A 30 -8.702 9.936 3.378 1.00 0.00 N ATOM 433 CA SER A 30 -7.935 9.211 4.378 1.00 0.00 C ATOM 434 C SER A 30 -8.880 8.515 5.359 1.00 0.00 C ATOM 435 O SER A 30 -8.577 7.432 5.856 1.00 0.00 O ATOM 436 CB SER A 30 -6.984 10.145 5.128 1.00 0.00 C ATOM 437 OG SER A 30 -5.870 9.447 5.675 1.00 0.00 O ATOM 0 H SER A 30 -8.484 10.930 3.311 1.00 0.00 H new ATOM 0 HA SER A 30 -7.333 8.459 3.868 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.628 10.920 4.450 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.526 10.647 5.929 1.00 0.00 H new ATOM 0 HG SER A 30 -5.286 10.079 6.145 1.00 0.00 H new ATOM 442 N GLU A 31 -10.007 9.167 5.609 1.00 0.00 N ATOM 443 CA GLU A 31 -10.998 8.625 6.523 1.00 0.00 C ATOM 444 C GLU A 31 -11.658 7.385 5.915 1.00 0.00 C ATOM 445 O GLU A 31 -11.821 6.371 6.591 1.00 0.00 O ATOM 446 CB GLU A 31 -12.045 9.681 6.885 1.00 0.00 C ATOM 447 CG GLU A 31 -13.371 9.026 7.277 1.00 0.00 C ATOM 448 CD GLU A 31 -13.194 8.114 8.493 1.00 0.00 C ATOM 449 OE1 GLU A 31 -12.583 8.587 9.474 1.00 0.00 O ATOM 450 OE2 GLU A 31 -13.674 6.962 8.412 1.00 0.00 O ATOM 0 H GLU A 31 -10.255 10.065 5.194 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.493 8.330 7.443 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -11.680 10.293 7.710 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.201 10.349 6.038 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -14.109 9.796 7.500 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.757 8.448 6.438 1.00 0.00 H new ATOM 455 N GLU A 32 -12.020 7.508 4.646 1.00 0.00 N ATOM 456 CA GLU A 32 -12.658 6.411 3.940 1.00 0.00 C ATOM 457 C GLU A 32 -11.643 5.301 3.655 1.00 0.00 C ATOM 458 O GLU A 32 -11.981 4.120 3.699 1.00 0.00 O ATOM 459 CB GLU A 32 -13.316 6.898 2.648 1.00 0.00 C ATOM 460 CG GLU A 32 -14.684 7.520 2.931 1.00 0.00 C ATOM 461 CD GLU A 32 -15.633 7.320 1.746 1.00 0.00 C ATOM 462 OE1 GLU A 32 -16.148 6.188 1.616 1.00 0.00 O ATOM 463 OE2 GLU A 32 -15.820 8.303 0.997 1.00 0.00 O ATOM 0 H GLU A 32 -11.883 8.351 4.089 1.00 0.00 H new ATOM 0 HA GLU A 32 -13.443 6.004 4.577 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.673 7.631 2.162 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -13.428 6.064 1.956 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -15.114 7.070 3.826 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -14.569 8.585 3.133 1.00 0.00 H new ATOM 468 N LEU A 33 -10.419 5.723 3.369 1.00 0.00 N ATOM 469 CA LEU A 33 -9.354 4.780 3.077 1.00 0.00 C ATOM 470 C LEU A 33 -9.353 3.672 4.132 1.00 0.00 C ATOM 471 O LEU A 33 -8.994 2.532 3.841 1.00 0.00 O ATOM 472 CB LEU A 33 -8.014 5.508 2.951 1.00 0.00 C ATOM 473 CG LEU A 33 -6.975 4.849 2.041 1.00 0.00 C ATOM 474 CD1 LEU A 33 -6.510 3.511 2.620 1.00 0.00 C ATOM 475 CD2 LEU A 33 -7.510 4.701 0.615 1.00 0.00 C ATOM 0 H LEU A 33 -10.142 6.704 3.334 1.00 0.00 H new ATOM 0 HA LEU A 33 -9.525 4.302 2.113 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -8.204 6.516 2.582 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.583 5.609 3.947 1.00 0.00 H new ATOM 0 HG LEU A 33 -6.102 5.500 1.991 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -5.772 3.063 1.954 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.062 3.675 3.600 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.364 2.841 2.718 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.752 4.230 -0.011 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -8.407 4.083 0.625 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -7.752 5.685 0.213 1.00 0.00 H new ATOM 486 N VAL A 34 -9.761 4.046 5.336 1.00 0.00 N ATOM 487 CA VAL A 34 -9.813 3.099 6.437 1.00 0.00 C ATOM 488 C VAL A 34 -10.609 1.866 6.005 1.00 0.00 C ATOM 489 O VAL A 34 -10.272 0.743 6.376 1.00 0.00 O ATOM 490 CB VAL A 34 -10.388 3.776 7.683 1.00 0.00 C ATOM 491 CG1 VAL A 34 -9.669 5.095 7.970 1.00 0.00 C ATOM 492 CG2 VAL A 34 -11.896 3.990 7.545 1.00 0.00 C ATOM 0 H VAL A 34 -10.059 4.992 5.573 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.810 2.763 6.700 1.00 0.00 H new ATOM 0 HB VAL A 34 -10.222 3.113 8.532 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.096 5.556 8.860 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.609 4.903 8.134 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.789 5.767 7.120 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -12.279 4.473 8.444 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -12.096 4.623 6.680 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -12.389 3.027 7.412 1.00 0.00 H new ATOM 502 N GLN A 35 -11.652 2.116 5.227 1.00 0.00 N ATOM 503 CA GLN A 35 -12.499 1.041 4.740 1.00 0.00 C ATOM 504 C GLN A 35 -11.667 0.023 3.956 1.00 0.00 C ATOM 505 O GLN A 35 -12.035 -1.148 3.866 1.00 0.00 O ATOM 506 CB GLN A 35 -13.644 1.588 3.886 1.00 0.00 C ATOM 507 CG GLN A 35 -14.855 1.940 4.752 1.00 0.00 C ATOM 508 CD GLN A 35 -16.071 2.271 3.886 1.00 0.00 C ATOM 509 OE1 GLN A 35 -16.324 1.655 2.863 1.00 0.00 O ATOM 510 NE2 GLN A 35 -16.809 3.276 4.351 1.00 0.00 N ATOM 0 H GLN A 35 -11.930 3.049 4.922 1.00 0.00 H new ATOM 0 HA GLN A 35 -12.941 0.536 5.599 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -13.309 2.474 3.346 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -13.930 0.848 3.138 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -15.090 1.104 5.411 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -14.616 2.791 5.389 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -16.541 3.749 5.214 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -17.643 3.573 3.844 1.00 0.00 H new ATOM 517 N LYS A 36 -10.562 0.507 3.408 1.00 0.00 N ATOM 518 CA LYS A 36 -9.676 -0.346 2.634 1.00 0.00 C ATOM 519 C LYS A 36 -9.135 -1.460 3.532 1.00 0.00 C ATOM 520 O LYS A 36 -8.770 -2.531 3.048 1.00 0.00 O ATOM 521 CB LYS A 36 -8.582 0.488 1.962 1.00 0.00 C ATOM 522 CG LYS A 36 -9.190 1.577 1.077 1.00 0.00 C ATOM 523 CD LYS A 36 -8.382 1.749 -0.212 1.00 0.00 C ATOM 524 CE LYS A 36 -9.182 2.524 -1.260 1.00 0.00 C ATOM 525 NZ LYS A 36 -9.089 1.860 -2.580 1.00 0.00 N ATOM 0 H LYS A 36 -10.260 1.478 3.485 1.00 0.00 H new ATOM 0 HA LYS A 36 -10.222 -0.827 1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.948 0.944 2.723 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.943 -0.159 1.361 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -10.221 1.319 0.833 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.218 2.521 1.622 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.453 2.276 0.004 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.109 0.771 -0.608 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.226 2.591 -0.953 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.805 3.544 -1.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.638 2.400 -3.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.094 1.818 -2.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.470 0.895 -2.511 1.00 0.00 H new ATOM 535 N TYR A 37 -9.101 -1.171 4.825 1.00 0.00 N ATOM 536 CA TYR A 37 -8.611 -2.135 5.795 1.00 0.00 C ATOM 537 C TYR A 37 -9.064 -3.552 5.436 1.00 0.00 C ATOM 538 O TYR A 37 -8.396 -4.527 5.781 1.00 0.00 O ATOM 539 CB TYR A 37 -9.232 -1.738 7.135 1.00 0.00 C ATOM 540 CG TYR A 37 -8.980 -2.744 8.260 1.00 0.00 C ATOM 541 CD1 TYR A 37 -9.672 -3.938 8.287 1.00 0.00 C ATOM 542 CD2 TYR A 37 -8.061 -2.458 9.249 1.00 0.00 C ATOM 543 CE1 TYR A 37 -9.434 -4.885 9.345 1.00 0.00 C ATOM 544 CE2 TYR A 37 -7.824 -3.404 10.308 1.00 0.00 C ATOM 545 CZ TYR A 37 -8.523 -4.571 10.303 1.00 0.00 C ATOM 546 OH TYR A 37 -8.299 -5.465 11.303 1.00 0.00 O ATOM 0 H TYR A 37 -9.405 -0.282 5.223 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.521 -2.132 5.822 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -8.836 -0.767 7.434 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -10.307 -1.617 7.004 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -10.392 -4.162 7.514 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -7.519 -1.524 9.229 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.967 -5.824 9.376 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -7.108 -3.192 11.088 1.00 0.00 H new ATOM 0 HH TYR A 37 -7.622 -5.108 11.915 1.00 0.00 H new ATOM 555 N SER A 38 -10.194 -3.621 4.748 1.00 0.00 N ATOM 556 CA SER A 38 -10.743 -4.903 4.338 1.00 0.00 C ATOM 557 C SER A 38 -9.689 -5.703 3.572 1.00 0.00 C ATOM 558 O SER A 38 -9.605 -6.922 3.714 1.00 0.00 O ATOM 559 CB SER A 38 -11.996 -4.715 3.481 1.00 0.00 C ATOM 560 OG SER A 38 -13.150 -5.286 4.091 1.00 0.00 O ATOM 0 H SER A 38 -10.744 -2.811 4.464 1.00 0.00 H new ATOM 0 HA SER A 38 -11.028 -5.456 5.233 1.00 0.00 H new ATOM 0 HB2 SER A 38 -12.164 -3.651 3.312 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.839 -5.172 2.504 1.00 0.00 H new ATOM 0 HG SER A 38 -13.929 -5.144 3.514 1.00 0.00 H new ATOM 565 N ASN A 39 -8.912 -4.985 2.774 1.00 0.00 N ATOM 566 CA ASN A 39 -7.866 -5.613 1.984 1.00 0.00 C ATOM 567 C ASN A 39 -6.980 -6.460 2.900 1.00 0.00 C ATOM 568 O ASN A 39 -6.407 -7.458 2.465 1.00 0.00 O ATOM 569 CB ASN A 39 -6.982 -4.564 1.308 1.00 0.00 C ATOM 570 CG ASN A 39 -7.742 -3.842 0.193 1.00 0.00 C ATOM 571 OD1 ASN A 39 -8.893 -4.125 -0.092 1.00 0.00 O ATOM 572 ND2 ASN A 39 -7.034 -2.897 -0.418 1.00 0.00 N ATOM 0 H ASN A 39 -8.986 -3.974 2.657 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.343 -6.228 1.221 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.640 -3.840 2.048 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.094 -5.043 0.896 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -7.451 -2.357 -1.176 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.074 -2.712 -0.128 1.00 0.00 H new ATOM 578 N SER A 40 -6.896 -6.032 4.151 1.00 0.00 N ATOM 579 CA SER A 40 -6.089 -6.738 5.131 1.00 0.00 C ATOM 580 C SER A 40 -6.546 -8.195 5.233 1.00 0.00 C ATOM 581 O SER A 40 -5.843 -9.032 5.795 1.00 0.00 O ATOM 582 CB SER A 40 -6.168 -6.060 6.500 1.00 0.00 C ATOM 583 OG SER A 40 -5.036 -6.363 7.311 1.00 0.00 O ATOM 0 H SER A 40 -7.374 -5.205 4.508 1.00 0.00 H new ATOM 0 HA SER A 40 -5.050 -6.712 4.802 1.00 0.00 H new ATOM 0 HB2 SER A 40 -6.240 -4.981 6.367 1.00 0.00 H new ATOM 0 HB3 SER A 40 -7.076 -6.379 7.011 1.00 0.00 H new ATOM 0 HG SER A 40 -4.313 -5.732 7.112 1.00 0.00 H new ATOM 588 N ALA A 41 -7.723 -8.452 4.681 1.00 0.00 N ATOM 589 CA ALA A 41 -8.283 -9.793 4.703 1.00 0.00 C ATOM 590 C ALA A 41 -7.317 -10.755 4.008 1.00 0.00 C ATOM 591 O ALA A 41 -7.185 -11.909 4.414 1.00 0.00 O ATOM 592 CB ALA A 41 -9.665 -9.780 4.048 1.00 0.00 C ATOM 0 H ALA A 41 -8.304 -7.755 4.216 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.412 -10.139 5.729 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.085 -10.786 4.064 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -10.321 -9.104 4.596 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.575 -9.441 3.016 1.00 0.00 H new ATOM 598 N LEU A 42 -6.666 -10.245 2.973 1.00 0.00 N ATOM 599 CA LEU A 42 -5.716 -11.045 2.218 1.00 0.00 C ATOM 600 C LEU A 42 -4.302 -10.770 2.734 1.00 0.00 C ATOM 601 O LEU A 42 -3.427 -11.629 2.639 1.00 0.00 O ATOM 602 CB LEU A 42 -5.883 -10.799 0.717 1.00 0.00 C ATOM 603 CG LEU A 42 -5.651 -9.362 0.243 1.00 0.00 C ATOM 604 CD1 LEU A 42 -4.918 -9.339 -1.099 1.00 0.00 C ATOM 605 CD2 LEU A 42 -6.968 -8.585 0.191 1.00 0.00 C ATOM 0 H LEU A 42 -6.778 -9.288 2.639 1.00 0.00 H new ATOM 0 HA LEU A 42 -5.908 -12.108 2.366 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.193 -11.453 0.183 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.891 -11.097 0.430 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.009 -8.861 0.968 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.766 -8.306 -1.413 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.952 -9.832 -0.994 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -5.513 -9.862 -1.848 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.777 -7.567 -0.149 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.653 -9.076 -0.501 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.414 -8.558 1.185 1.00 0.00 H new ATOM 616 N GLY A 43 -4.123 -9.571 3.266 1.00 0.00 N ATOM 617 CA GLY A 43 -2.830 -9.174 3.798 1.00 0.00 C ATOM 618 C GLY A 43 -1.810 -8.987 2.673 1.00 0.00 C ATOM 619 O GLY A 43 -0.640 -9.332 2.828 1.00 0.00 O ATOM 0 H GLY A 43 -4.851 -8.861 3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -2.933 -8.245 4.359 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.472 -9.930 4.497 1.00 0.00 H new ATOM 623 N HIS A 44 -2.291 -8.442 1.565 1.00 0.00 N ATOM 624 CA HIS A 44 -1.436 -8.205 0.415 1.00 0.00 C ATOM 625 C HIS A 44 -1.416 -6.710 0.089 1.00 0.00 C ATOM 626 O HIS A 44 -0.476 -6.005 0.452 1.00 0.00 O ATOM 627 CB HIS A 44 -1.872 -9.065 -0.773 1.00 0.00 C ATOM 628 CG HIS A 44 -0.762 -9.897 -1.370 1.00 0.00 C ATOM 629 ND1 HIS A 44 -0.216 -10.993 -0.724 1.00 0.00 N ATOM 630 CD2 HIS A 44 -0.102 -9.783 -2.558 1.00 0.00 C ATOM 631 CE1 HIS A 44 0.729 -11.506 -1.497 1.00 0.00 C ATOM 632 NE2 HIS A 44 0.798 -10.754 -2.634 1.00 0.00 N ATOM 0 H HIS A 44 -3.263 -8.158 1.440 1.00 0.00 H new ATOM 0 HA HIS A 44 -0.414 -8.504 0.650 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.676 -9.727 -0.453 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.282 -8.416 -1.547 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.282 -9.029 -3.310 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.338 -12.368 -1.268 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.436 -10.913 -3.413 1.00 0.00 H new ATOM 640 N VAL A 45 -2.464 -6.272 -0.592 1.00 0.00 N ATOM 641 CA VAL A 45 -2.579 -4.873 -0.971 1.00 0.00 C ATOM 642 C VAL A 45 -2.681 -4.015 0.291 1.00 0.00 C ATOM 643 O VAL A 45 -2.131 -2.915 0.344 1.00 0.00 O ATOM 644 CB VAL A 45 -3.765 -4.684 -1.920 1.00 0.00 C ATOM 645 CG1 VAL A 45 -3.424 -5.179 -3.327 1.00 0.00 C ATOM 646 CG2 VAL A 45 -5.015 -5.382 -1.381 1.00 0.00 C ATOM 0 H VAL A 45 -3.241 -6.860 -0.891 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.691 -4.549 -1.514 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.978 -3.617 -1.982 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -4.283 -5.034 -3.982 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -2.574 -4.618 -3.714 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -3.172 -6.239 -3.289 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -5.843 -5.232 -2.074 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.819 -6.449 -1.275 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -5.275 -4.963 -0.409 1.00 0.00 H new ATOM 656 N ASN A 46 -3.388 -4.548 1.277 1.00 0.00 N ATOM 657 CA ASN A 46 -3.569 -3.844 2.534 1.00 0.00 C ATOM 658 C ASN A 46 -2.233 -3.239 2.972 1.00 0.00 C ATOM 659 O ASN A 46 -2.200 -2.168 3.577 1.00 0.00 O ATOM 660 CB ASN A 46 -4.040 -4.795 3.636 1.00 0.00 C ATOM 661 CG ASN A 46 -4.475 -4.020 4.881 1.00 0.00 C ATOM 662 OD1 ASN A 46 -4.048 -4.288 5.992 1.00 0.00 O ATOM 663 ND2 ASN A 46 -5.346 -3.046 4.635 1.00 0.00 N ATOM 0 H ASN A 46 -3.842 -5.460 1.230 1.00 0.00 H new ATOM 0 HA ASN A 46 -4.320 -3.069 2.381 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.871 -5.398 3.270 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -3.236 -5.484 3.895 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -5.697 -2.470 5.400 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -5.663 -2.874 3.681 1.00 0.00 H new ATOM 669 N CYS A 47 -1.163 -3.950 2.649 1.00 0.00 N ATOM 670 CA CYS A 47 0.172 -3.498 3.001 1.00 0.00 C ATOM 671 C CYS A 47 0.370 -2.094 2.426 1.00 0.00 C ATOM 672 O CYS A 47 0.938 -1.224 3.084 1.00 0.00 O ATOM 673 CB CYS A 47 1.246 -4.471 2.512 1.00 0.00 C ATOM 674 SG CYS A 47 2.380 -4.891 3.885 1.00 0.00 S ATOM 0 H CYS A 47 -1.194 -4.837 2.147 1.00 0.00 H new ATOM 0 HA CYS A 47 0.273 -3.464 4.086 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.779 -5.377 2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.806 -4.025 1.690 1.00 0.00 H new ATOM 0 HG CYS A 47 3.287 -5.720 3.460 1.00 0.00 H new ATOM 679 N THR A 48 -0.110 -1.917 1.204 1.00 0.00 N ATOM 680 CA THR A 48 0.006 -0.633 0.533 1.00 0.00 C ATOM 681 C THR A 48 -1.001 0.363 1.108 1.00 0.00 C ATOM 682 O THR A 48 -0.720 1.558 1.191 1.00 0.00 O ATOM 683 CB THR A 48 -0.161 -0.868 -0.970 1.00 0.00 C ATOM 684 OG1 THR A 48 1.106 -0.519 -1.520 1.00 0.00 O ATOM 685 CG2 THR A 48 -1.132 0.125 -1.612 1.00 0.00 C ATOM 0 H THR A 48 -0.580 -2.641 0.661 1.00 0.00 H new ATOM 0 HA THR A 48 0.987 -0.187 0.700 1.00 0.00 H new ATOM 0 HB THR A 48 -0.514 -1.885 -1.141 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.086 -0.644 -2.492 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.215 -0.085 -2.678 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.113 0.028 -1.146 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.761 1.140 -1.470 1.00 0.00 H new ATOM 693 N ILE A 49 -2.154 -0.165 1.492 1.00 0.00 N ATOM 694 CA ILE A 49 -3.205 0.663 2.058 1.00 0.00 C ATOM 695 C ILE A 49 -2.667 1.391 3.291 1.00 0.00 C ATOM 696 O ILE A 49 -2.949 2.571 3.493 1.00 0.00 O ATOM 697 CB ILE A 49 -4.457 -0.172 2.334 1.00 0.00 C ATOM 698 CG1 ILE A 49 -5.263 -0.390 1.053 1.00 0.00 C ATOM 699 CG2 ILE A 49 -5.301 0.455 3.444 1.00 0.00 C ATOM 700 CD1 ILE A 49 -4.340 -0.601 -0.149 1.00 0.00 C ATOM 0 H ILE A 49 -2.383 -1.156 1.422 1.00 0.00 H new ATOM 0 HA ILE A 49 -3.512 1.428 1.345 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.142 -1.154 2.687 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.914 -1.256 1.172 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -5.907 0.471 0.874 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.185 -0.159 3.620 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -4.712 0.514 4.359 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.609 1.457 3.145 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.940 -0.754 -1.046 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.707 0.277 -0.280 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -3.714 -1.477 0.022 1.00 0.00 H new ATOM 711 N LYS A 50 -1.902 0.657 4.086 1.00 0.00 N ATOM 712 CA LYS A 50 -1.322 1.216 5.295 1.00 0.00 C ATOM 713 C LYS A 50 -0.594 2.518 4.950 1.00 0.00 C ATOM 714 O LYS A 50 -0.591 3.458 5.742 1.00 0.00 O ATOM 715 CB LYS A 50 -0.436 0.182 5.992 1.00 0.00 C ATOM 716 CG LYS A 50 0.935 0.091 5.320 1.00 0.00 C ATOM 717 CD LYS A 50 1.990 0.858 6.120 1.00 0.00 C ATOM 718 CE LYS A 50 3.345 0.150 6.057 1.00 0.00 C ATOM 719 NZ LYS A 50 4.443 1.139 5.978 1.00 0.00 N ATOM 0 H LYS A 50 -1.670 -0.322 3.916 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.103 1.467 6.012 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.313 0.451 7.041 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.922 -0.793 5.968 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.231 -0.954 5.230 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.876 0.494 4.309 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.085 1.870 5.727 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.670 0.948 7.158 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.475 -0.477 6.939 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.378 -0.509 5.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.356 0.642 5.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.326 1.720 5.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.420 1.751 6.819 1.00 0.00 H new ATOM 729 N GLU A 51 0.004 2.529 3.768 1.00 0.00 N ATOM 730 CA GLU A 51 0.734 3.699 3.309 1.00 0.00 C ATOM 731 C GLU A 51 -0.235 4.850 3.029 1.00 0.00 C ATOM 732 O GLU A 51 0.060 6.003 3.343 1.00 0.00 O ATOM 733 CB GLU A 51 1.570 3.372 2.071 1.00 0.00 C ATOM 734 CG GLU A 51 2.384 2.094 2.281 1.00 0.00 C ATOM 735 CD GLU A 51 3.377 1.882 1.136 1.00 0.00 C ATOM 736 OE1 GLU A 51 4.063 2.868 0.789 1.00 0.00 O ATOM 737 OE2 GLU A 51 3.429 0.739 0.634 1.00 0.00 O ATOM 0 H GLU A 51 -0.002 1.746 3.114 1.00 0.00 H new ATOM 0 HA GLU A 51 1.420 4.010 4.097 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.916 3.253 1.207 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.241 4.203 1.851 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.922 2.152 3.227 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.713 1.238 2.348 1.00 0.00 H new ATOM 742 N LEU A 52 -1.369 4.499 2.442 1.00 0.00 N ATOM 743 CA LEU A 52 -2.380 5.490 2.115 1.00 0.00 C ATOM 744 C LEU A 52 -2.980 6.044 3.409 1.00 0.00 C ATOM 745 O LEU A 52 -3.110 7.258 3.567 1.00 0.00 O ATOM 746 CB LEU A 52 -3.419 4.900 1.159 1.00 0.00 C ATOM 747 CG LEU A 52 -3.677 5.692 -0.124 1.00 0.00 C ATOM 748 CD1 LEU A 52 -3.816 4.758 -1.327 1.00 0.00 C ATOM 749 CD2 LEU A 52 -4.892 6.609 0.033 1.00 0.00 C ATOM 0 H LEU A 52 -1.610 3.542 2.184 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.933 6.330 1.584 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -3.101 3.895 0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -4.362 4.800 1.696 1.00 0.00 H new ATOM 0 HG LEU A 52 -2.813 6.330 -0.311 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.999 5.347 -2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.898 4.184 -1.450 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.651 4.076 -1.164 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -5.054 7.161 -0.893 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.774 6.009 0.257 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -4.715 7.311 0.847 1.00 0.00 H new ATOM 760 N ARG A 53 -3.330 5.130 4.301 1.00 0.00 N ATOM 761 CA ARG A 53 -3.913 5.512 5.576 1.00 0.00 C ATOM 762 C ARG A 53 -3.002 6.506 6.299 1.00 0.00 C ATOM 763 O ARG A 53 -3.469 7.516 6.822 1.00 0.00 O ATOM 764 CB ARG A 53 -4.134 4.290 6.469 1.00 0.00 C ATOM 765 CG ARG A 53 -4.967 3.228 5.748 1.00 0.00 C ATOM 766 CD ARG A 53 -6.460 3.551 5.832 1.00 0.00 C ATOM 767 NE ARG A 53 -6.835 3.854 7.232 1.00 0.00 N ATOM 768 CZ ARG A 53 -6.879 2.942 8.212 1.00 0.00 C ATOM 769 NH1 ARG A 53 -6.573 1.664 7.953 1.00 0.00 N ATOM 770 NH2 ARG A 53 -7.229 3.308 9.453 1.00 0.00 N ATOM 0 H ARG A 53 -3.221 4.125 4.166 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.877 5.978 5.374 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.172 3.868 6.759 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -4.639 4.592 7.387 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -4.662 3.170 4.703 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.778 2.250 6.190 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -6.693 4.402 5.192 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -7.044 2.707 5.465 1.00 0.00 H new ATOM 0 HE ARG A 53 -7.075 4.818 7.465 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -6.306 1.385 7.009 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -6.607 0.970 8.700 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -7.462 4.281 9.651 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -7.263 2.613 10.199 1.00 0.00 H new ATOM 781 N ARG A 54 -1.716 6.183 6.308 1.00 0.00 N ATOM 782 CA ARG A 54 -0.735 7.035 6.958 1.00 0.00 C ATOM 783 C ARG A 54 0.645 6.830 6.331 1.00 0.00 C ATOM 784 O ARG A 54 0.923 5.774 5.766 1.00 0.00 O ATOM 785 CB ARG A 54 -0.655 6.736 8.457 1.00 0.00 C ATOM 786 CG ARG A 54 -0.407 5.247 8.708 1.00 0.00 C ATOM 787 CD ARG A 54 0.161 5.014 10.109 1.00 0.00 C ATOM 788 NE ARG A 54 1.195 3.955 10.067 1.00 0.00 N ATOM 789 CZ ARG A 54 1.775 3.428 11.153 1.00 0.00 C ATOM 790 NH1 ARG A 54 1.426 3.858 12.375 1.00 0.00 N ATOM 791 NH2 ARG A 54 2.703 2.473 11.020 1.00 0.00 N ATOM 0 H ARG A 54 -1.332 5.343 5.875 1.00 0.00 H new ATOM 0 HA ARG A 54 -1.050 8.069 6.820 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.147 7.322 8.906 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -1.582 7.040 8.942 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -1.340 4.695 8.594 1.00 0.00 H new ATOM 0 HG3 ARG A 54 0.286 4.859 7.962 1.00 0.00 H new ATOM 0 HD2 ARG A 54 0.591 5.938 10.494 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.639 4.726 10.791 1.00 0.00 H new ATOM 0 HE ARG A 54 1.484 3.605 9.154 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.719 4.586 12.477 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.868 3.457 13.202 1.00 0.00 H new ATOM 0 HH21 ARG A 54 2.969 2.146 10.091 1.00 0.00 H new ATOM 0 HH22 ARG A 54 3.144 2.072 11.848 1.00 0.00 H new TER 802 ARG A 54