USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 380 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 26 LYS NZ :NH3+ -161:sc= 1.3 (180deg=0.894) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= -0.563 USER MOD Set 2.1: A 18 SER OG : rot 170:sc= -2.34! USER MOD Set 2.2: A 22 ASN : amide:sc= 0.341 K(o=-1.6,f=-3.7) USER MOD Set 2.3: A 24 LYS NZ :NH3+ 174:sc= 0.361 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0206 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00488 USER MOD Single : A 16 THR OG1 : rot -170:sc= 0.159 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN :FLIP amide:sc= -0.611 F(o=-1.2,f=-0.61) USER MOD Single : A 28 TYR OH : rot 30:sc= -0.274 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 150:sc=-0.00901 USER MOD Single : A 37 LYS NZ :NH3+ -171:sc= 1.24 (180deg=0.807) USER MOD Single : A 39 MET CE :methyl -141:sc= -8.18! (180deg=-12.1!) USER MOD Single : A 45 HIS :FLIP no HE2:sc= -1.03 F(o=-4.3!,f=-1) USER MOD Single : A 46 ASN : amide:sc= -0.168 X(o=-0.17,f=-0.21) USER MOD Single : A 47 TYR OH : rot 29:sc= -0.288 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.881 11.436 0.431 1.00 0.00 N ATOM 21 CA LYS A 2 -0.542 10.845 -0.910 1.00 0.00 C ATOM 22 C LYS A 2 0.539 9.748 -0.838 1.00 0.00 C ATOM 23 O LYS A 2 1.240 9.602 0.147 1.00 0.00 O ATOM 24 CB LYS A 2 -0.067 11.950 -1.863 1.00 0.00 C ATOM 25 CG LYS A 2 -1.202 12.951 -2.112 1.00 0.00 C ATOM 26 CD LYS A 2 -0.832 13.886 -3.268 1.00 0.00 C ATOM 27 CE LYS A 2 -1.843 15.035 -3.366 1.00 0.00 C ATOM 28 NZ LYS A 2 -2.142 15.334 -4.797 1.00 0.00 N ATOM 0 HA LYS A 2 -1.455 10.378 -1.279 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.795 12.463 -1.437 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.257 11.513 -2.807 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.124 12.418 -2.345 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.390 13.532 -1.209 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.170 14.286 -3.115 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.813 13.328 -4.204 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.761 14.768 -2.843 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.444 15.923 -2.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.828 16.114 -4.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.265 15.608 -5.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.541 14.489 -5.252 1.00 0.00 H new ATOM 42 N LEU A 3 0.669 8.977 -1.898 1.00 0.00 N ATOM 43 CA LEU A 3 1.677 7.870 -1.979 1.00 0.00 C ATOM 44 C LEU A 3 3.096 8.392 -1.715 1.00 0.00 C ATOM 45 O LEU A 3 3.863 7.728 -1.042 1.00 0.00 O ATOM 46 CB LEU A 3 1.636 7.245 -3.378 1.00 0.00 C ATOM 47 CG LEU A 3 1.387 5.737 -3.286 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.188 5.165 -4.690 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.584 5.043 -2.626 1.00 0.00 C ATOM 0 H LEU A 3 0.097 9.076 -2.737 1.00 0.00 H new ATOM 0 HA LEU A 3 1.428 7.129 -1.220 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.849 7.714 -3.969 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.577 7.433 -3.894 1.00 0.00 H new ATOM 0 HG LEU A 3 0.494 5.564 -2.685 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.011 4.092 -4.624 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.331 5.646 -5.161 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.081 5.349 -5.288 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.395 3.971 -2.566 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.481 5.221 -3.220 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.728 5.443 -1.622 1.00 0.00 H new ATOM 61 N ASP A 4 3.424 9.555 -2.239 1.00 0.00 N ATOM 62 CA ASP A 4 4.770 10.191 -2.067 1.00 0.00 C ATOM 63 C ASP A 4 5.144 10.313 -0.579 1.00 0.00 C ATOM 64 O ASP A 4 6.168 9.797 -0.166 1.00 0.00 O ATOM 65 CB ASP A 4 4.748 11.578 -2.729 1.00 0.00 C ATOM 66 CG ASP A 4 5.920 11.744 -3.702 1.00 0.00 C ATOM 67 OD1 ASP A 4 5.764 11.394 -4.863 1.00 0.00 O ATOM 68 OD2 ASP A 4 6.958 12.225 -3.277 1.00 0.00 O ATOM 0 H ASP A 4 2.781 10.110 -2.803 1.00 0.00 H new ATOM 0 HA ASP A 4 5.524 9.563 -2.542 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.807 11.715 -3.262 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.796 12.351 -1.962 1.00 0.00 H new ATOM 73 N GLU A 5 4.338 10.980 0.219 1.00 0.00 N ATOM 74 CA GLU A 5 4.622 11.147 1.677 1.00 0.00 C ATOM 75 C GLU A 5 4.558 9.801 2.412 1.00 0.00 C ATOM 76 O GLU A 5 5.402 9.511 3.245 1.00 0.00 O ATOM 77 CB GLU A 5 3.651 12.187 2.237 1.00 0.00 C ATOM 78 CG GLU A 5 2.181 11.798 2.093 1.00 0.00 C ATOM 79 CD GLU A 5 1.321 13.057 1.916 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.143 13.488 0.788 1.00 0.00 O ATOM 81 OE2 GLU A 5 0.841 13.581 2.906 1.00 0.00 O ATOM 0 H GLU A 5 3.475 11.425 -0.092 1.00 0.00 H new ATOM 0 HA GLU A 5 5.639 11.509 1.830 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.873 12.347 3.292 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.817 13.137 1.729 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.053 11.137 1.236 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.854 11.245 2.974 1.00 0.00 H new ATOM 88 N ILE A 6 3.580 8.986 2.096 1.00 0.00 N ATOM 89 CA ILE A 6 3.437 7.645 2.739 1.00 0.00 C ATOM 90 C ILE A 6 4.672 6.812 2.359 1.00 0.00 C ATOM 91 O ILE A 6 5.122 6.020 3.164 1.00 0.00 O ATOM 92 CB ILE A 6 2.118 7.003 2.272 1.00 0.00 C ATOM 93 CG1 ILE A 6 0.981 7.847 2.866 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.009 5.542 2.731 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.329 7.067 2.981 1.00 0.00 C ATOM 0 H ILE A 6 2.861 9.200 1.405 1.00 0.00 H new ATOM 0 HA ILE A 6 3.390 7.713 3.826 1.00 0.00 H new ATOM 0 HB ILE A 6 2.068 6.986 1.183 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.275 8.204 3.853 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.822 8.727 2.243 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.066 5.121 2.384 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.837 4.968 2.316 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.047 5.499 3.819 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.099 7.710 3.407 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.641 6.733 1.992 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.182 6.201 3.627 1.00 0.00 H new ATOM 107 N ALA A 7 5.211 6.991 1.169 1.00 0.00 N ATOM 108 CA ALA A 7 6.418 6.230 0.714 1.00 0.00 C ATOM 109 C ALA A 7 7.659 6.686 1.495 1.00 0.00 C ATOM 110 O ALA A 7 8.432 5.845 1.925 1.00 0.00 O ATOM 111 CB ALA A 7 6.650 6.439 -0.787 1.00 0.00 C ATOM 0 H ALA A 7 4.851 7.651 0.480 1.00 0.00 H new ATOM 0 HA ALA A 7 6.245 5.170 0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.531 5.879 -1.100 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.780 6.088 -1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.804 7.499 -0.987 1.00 0.00 H new ATOM 117 N ARG A 8 7.848 7.980 1.682 1.00 0.00 N ATOM 118 CA ARG A 8 9.037 8.483 2.441 1.00 0.00 C ATOM 119 C ARG A 8 8.905 8.062 3.911 1.00 0.00 C ATOM 120 O ARG A 8 9.851 7.544 4.481 1.00 0.00 O ATOM 121 CB ARG A 8 9.221 10.003 2.267 1.00 0.00 C ATOM 122 CG ARG A 8 8.048 10.837 2.793 1.00 0.00 C ATOM 123 CD ARG A 8 8.208 12.288 2.328 1.00 0.00 C ATOM 124 NE ARG A 8 7.268 13.183 3.069 1.00 0.00 N ATOM 125 CZ ARG A 8 7.674 13.838 4.126 1.00 0.00 C ATOM 126 NH1 ARG A 8 8.389 14.927 3.980 1.00 0.00 N ATOM 127 NH2 ARG A 8 7.361 13.403 5.320 1.00 0.00 N ATOM 0 H ARG A 8 7.223 8.708 1.337 1.00 0.00 H new ATOM 0 HA ARG A 8 9.945 8.034 2.038 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.131 10.310 2.782 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.364 10.223 1.209 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.105 10.429 2.430 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.016 10.794 3.882 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.235 12.616 2.489 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.016 12.356 1.257 1.00 0.00 H new ATOM 0 HE ARG A 8 6.305 13.284 2.749 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.626 15.260 3.045 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.708 15.441 4.801 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.802 12.556 5.424 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.676 13.911 6.147 1.00 0.00 H new ATOM 141 N LEU A 9 7.745 8.266 4.503 1.00 0.00 N ATOM 142 CA LEU A 9 7.479 7.887 5.922 1.00 0.00 C ATOM 143 C LEU A 9 7.584 6.359 6.074 1.00 0.00 C ATOM 144 O LEU A 9 8.014 5.889 7.112 1.00 0.00 O ATOM 145 CB LEU A 9 6.067 8.359 6.289 1.00 0.00 C ATOM 146 CG LEU A 9 6.126 9.591 7.193 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.760 10.283 7.213 1.00 0.00 C ATOM 148 CD2 LEU A 9 6.494 9.150 8.610 1.00 0.00 C ATOM 0 H LEU A 9 6.947 8.696 4.036 1.00 0.00 H new ATOM 0 HA LEU A 9 8.208 8.353 6.584 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.510 8.594 5.382 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.530 7.556 6.794 1.00 0.00 H new ATOM 0 HG LEU A 9 6.874 10.288 6.815 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.806 11.160 7.858 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.493 10.590 6.202 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.008 9.592 7.593 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.539 10.022 9.262 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.740 8.456 8.982 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.466 8.657 8.597 1.00 0.00 H new ATOM 160 N ALA A 10 7.204 5.608 5.056 1.00 0.00 N ATOM 161 CA ALA A 10 7.265 4.108 5.077 1.00 0.00 C ATOM 162 C ALA A 10 8.715 3.618 4.921 1.00 0.00 C ATOM 163 O ALA A 10 9.033 2.526 5.361 1.00 0.00 O ATOM 164 CB ALA A 10 6.452 3.533 3.912 1.00 0.00 C ATOM 0 H ALA A 10 6.842 5.992 4.183 1.00 0.00 H new ATOM 0 HA ALA A 10 6.860 3.775 6.032 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.502 2.444 3.936 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.413 3.850 4.002 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.862 3.895 2.969 1.00 0.00 H new ATOM 170 N GLY A 11 9.571 4.405 4.302 1.00 0.00 N ATOM 171 CA GLY A 11 11.002 4.025 4.093 1.00 0.00 C ATOM 172 C GLY A 11 11.157 3.098 2.884 1.00 0.00 C ATOM 173 O GLY A 11 11.896 2.132 2.947 1.00 0.00 O ATOM 0 H GLY A 11 9.324 5.320 3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.602 4.923 3.945 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.384 3.530 4.986 1.00 0.00 H new ATOM 177 N VAL A 12 10.466 3.404 1.813 1.00 0.00 N ATOM 178 CA VAL A 12 10.520 2.593 0.554 1.00 0.00 C ATOM 179 C VAL A 12 10.506 3.537 -0.666 1.00 0.00 C ATOM 180 O VAL A 12 11.064 4.620 -0.594 1.00 0.00 O ATOM 181 CB VAL A 12 9.373 1.556 0.513 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.385 0.660 1.750 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.983 2.198 0.415 1.00 0.00 C ATOM 0 H VAL A 12 9.845 4.211 1.758 1.00 0.00 H new ATOM 0 HA VAL A 12 11.449 2.023 0.527 1.00 0.00 H new ATOM 0 HB VAL A 12 9.556 0.970 -0.388 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.566 -0.057 1.688 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.333 0.124 1.802 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.265 1.272 2.644 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.223 1.417 0.390 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.817 2.839 1.281 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.921 2.794 -0.495 1.00 0.00 H new ATOM 193 N SER A 13 9.885 3.155 -1.762 1.00 0.00 N ATOM 194 CA SER A 13 9.818 4.008 -2.986 1.00 0.00 C ATOM 195 C SER A 13 8.362 4.415 -3.242 1.00 0.00 C ATOM 196 O SER A 13 7.440 3.974 -2.567 1.00 0.00 O ATOM 197 CB SER A 13 10.363 3.228 -4.190 1.00 0.00 C ATOM 198 OG SER A 13 10.581 4.123 -5.276 1.00 0.00 O ATOM 0 H SER A 13 9.409 2.258 -1.855 1.00 0.00 H new ATOM 0 HA SER A 13 10.422 4.903 -2.841 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.295 2.730 -3.923 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.658 2.450 -4.482 1.00 0.00 H new ATOM 0 HG SER A 13 10.931 3.626 -6.045 1.00 0.00 H new ATOM 204 N ARG A 14 8.175 5.261 -4.228 1.00 0.00 N ATOM 205 CA ARG A 14 6.822 5.766 -4.620 1.00 0.00 C ATOM 206 C ARG A 14 5.851 4.601 -4.862 1.00 0.00 C ATOM 207 O ARG A 14 4.685 4.731 -4.546 1.00 0.00 O ATOM 208 CB ARG A 14 6.937 6.628 -5.882 1.00 0.00 C ATOM 209 CG ARG A 14 6.116 7.909 -5.705 1.00 0.00 C ATOM 210 CD ARG A 14 6.289 8.815 -6.928 1.00 0.00 C ATOM 211 NE ARG A 14 4.981 9.442 -7.279 1.00 0.00 N ATOM 212 CZ ARG A 14 4.937 10.458 -8.101 1.00 0.00 C ATOM 213 NH1 ARG A 14 5.222 11.659 -7.666 1.00 0.00 N ATOM 214 NH2 ARG A 14 4.609 10.262 -9.352 1.00 0.00 N ATOM 0 H ARG A 14 8.935 5.635 -4.797 1.00 0.00 H new ATOM 0 HA ARG A 14 6.428 6.372 -3.804 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.981 6.876 -6.071 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.580 6.072 -6.749 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.063 7.661 -5.572 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.436 8.434 -4.805 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.029 9.588 -6.718 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.663 8.235 -7.772 1.00 0.00 H new ATOM 0 HE ARG A 14 4.118 9.077 -6.876 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.477 11.800 -6.689 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.189 12.454 -8.304 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.390 9.322 -9.680 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.573 11.050 -9.999 1.00 0.00 H new ATOM 228 N THR A 15 6.309 3.494 -5.410 1.00 0.00 N ATOM 229 CA THR A 15 5.420 2.320 -5.672 1.00 0.00 C ATOM 230 C THR A 15 5.494 1.269 -4.560 1.00 0.00 C ATOM 231 O THR A 15 4.479 0.690 -4.231 1.00 0.00 O ATOM 232 CB THR A 15 5.728 1.600 -6.985 1.00 0.00 C ATOM 233 OG1 THR A 15 6.848 2.160 -7.662 1.00 0.00 O ATOM 234 CG2 THR A 15 4.497 1.668 -7.884 1.00 0.00 C ATOM 0 H THR A 15 7.280 3.357 -5.690 1.00 0.00 H new ATOM 0 HA THR A 15 4.424 2.759 -5.722 1.00 0.00 H new ATOM 0 HB THR A 15 5.980 0.566 -6.751 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.008 1.667 -8.494 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.705 1.157 -8.824 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.656 1.185 -7.387 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.250 2.711 -8.084 1.00 0.00 H new ATOM 242 N THR A 16 6.657 1.016 -4.001 1.00 0.00 N ATOM 243 CA THR A 16 6.808 -0.006 -2.914 1.00 0.00 C ATOM 244 C THR A 16 5.813 0.252 -1.792 1.00 0.00 C ATOM 245 O THR A 16 5.209 -0.674 -1.284 1.00 0.00 O ATOM 246 CB THR A 16 8.190 -0.047 -2.261 1.00 0.00 C ATOM 247 OG1 THR A 16 9.184 0.637 -3.020 1.00 0.00 O ATOM 248 CG2 THR A 16 8.590 -1.503 -2.016 1.00 0.00 C ATOM 0 H THR A 16 7.525 1.486 -4.259 1.00 0.00 H new ATOM 0 HA THR A 16 6.636 -0.956 -3.420 1.00 0.00 H new ATOM 0 HB THR A 16 8.125 0.482 -1.310 1.00 0.00 H new ATOM 0 HG1 THR A 16 10.069 0.448 -2.645 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.575 -1.536 -1.550 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.861 -1.975 -1.357 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.619 -2.037 -2.966 1.00 0.00 H new ATOM 256 N ALA A 17 5.652 1.497 -1.430 1.00 0.00 N ATOM 257 CA ALA A 17 4.695 1.864 -0.349 1.00 0.00 C ATOM 258 C ALA A 17 3.295 1.554 -0.894 1.00 0.00 C ATOM 259 O ALA A 17 2.470 1.045 -0.157 1.00 0.00 O ATOM 260 CB ALA A 17 4.909 3.329 0.037 1.00 0.00 C ATOM 0 H ALA A 17 6.150 2.285 -1.844 1.00 0.00 H new ATOM 0 HA ALA A 17 4.840 1.299 0.572 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.211 3.603 0.828 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.931 3.466 0.391 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.738 3.963 -0.833 1.00 0.00 H new ATOM 266 N SER A 18 3.070 1.834 -2.167 1.00 0.00 N ATOM 267 CA SER A 18 1.778 1.575 -2.883 1.00 0.00 C ATOM 268 C SER A 18 1.395 0.097 -2.731 1.00 0.00 C ATOM 269 O SER A 18 0.220 -0.215 -2.696 1.00 0.00 O ATOM 270 CB SER A 18 1.948 1.850 -4.382 1.00 0.00 C ATOM 271 OG SER A 18 0.682 2.166 -4.951 1.00 0.00 O ATOM 0 H SER A 18 3.779 2.257 -2.766 1.00 0.00 H new ATOM 0 HA SER A 18 1.012 2.223 -2.458 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.644 2.675 -4.535 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.374 0.977 -4.877 1.00 0.00 H new ATOM 0 HG SER A 18 0.808 2.497 -5.865 1.00 0.00 H new ATOM 277 N TYR A 19 2.374 -0.784 -2.633 1.00 0.00 N ATOM 278 CA TYR A 19 2.143 -2.248 -2.469 1.00 0.00 C ATOM 279 C TYR A 19 1.295 -2.394 -1.211 1.00 0.00 C ATOM 280 O TYR A 19 0.283 -3.069 -1.201 1.00 0.00 O ATOM 281 CB TYR A 19 3.479 -2.947 -2.211 1.00 0.00 C ATOM 282 CG TYR A 19 4.452 -2.841 -3.375 1.00 0.00 C ATOM 283 CD1 TYR A 19 4.123 -2.173 -4.565 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.716 -3.427 -3.251 1.00 0.00 C ATOM 285 CE1 TYR A 19 5.041 -2.090 -5.616 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.636 -3.347 -4.302 1.00 0.00 C ATOM 287 CZ TYR A 19 6.301 -2.678 -5.485 1.00 0.00 C ATOM 288 OH TYR A 19 7.207 -2.600 -6.521 1.00 0.00 O ATOM 0 H TYR A 19 3.360 -0.526 -2.662 1.00 0.00 H new ATOM 0 HA TYR A 19 1.671 -2.677 -3.353 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.940 -2.517 -1.322 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.294 -4.000 -1.997 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.149 -1.718 -4.670 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.983 -3.943 -2.341 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.777 -1.573 -6.526 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.609 -3.804 -4.200 1.00 0.00 H new ATOM 0 HH TYR A 19 8.035 -3.059 -6.267 1.00 0.00 H new ATOM 298 N VAL A 20 1.746 -1.734 -0.169 1.00 0.00 N ATOM 299 CA VAL A 20 1.044 -1.757 1.136 1.00 0.00 C ATOM 300 C VAL A 20 -0.283 -0.976 1.077 1.00 0.00 C ATOM 301 O VAL A 20 -1.255 -1.404 1.675 1.00 0.00 O ATOM 302 CB VAL A 20 1.980 -1.214 2.220 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.219 -0.803 3.483 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.990 -2.303 2.590 1.00 0.00 C ATOM 0 H VAL A 20 2.595 -1.168 -0.179 1.00 0.00 H new ATOM 0 HA VAL A 20 0.782 -2.786 1.384 1.00 0.00 H new ATOM 0 HB VAL A 20 2.477 -0.330 1.822 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.922 -0.424 4.224 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.498 -0.024 3.236 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.694 -1.668 3.889 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.663 -1.928 3.362 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.460 -3.179 2.965 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.568 -2.578 1.708 1.00 0.00 H new ATOM 314 N ILE A 21 -0.328 0.140 0.380 1.00 0.00 N ATOM 315 CA ILE A 21 -1.570 0.970 0.267 1.00 0.00 C ATOM 316 C ILE A 21 -2.654 0.195 -0.495 1.00 0.00 C ATOM 317 O ILE A 21 -3.807 0.174 -0.098 1.00 0.00 O ATOM 318 CB ILE A 21 -1.273 2.272 -0.482 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.013 2.915 0.101 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.461 3.218 -0.313 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.087 4.409 -0.211 1.00 0.00 C ATOM 0 H ILE A 21 0.471 0.518 -0.129 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.920 1.201 1.273 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.113 2.068 -1.541 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.004 2.773 1.182 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.866 2.406 -0.295 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.262 4.150 -0.842 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.358 2.753 -0.722 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.612 3.427 0.746 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.000 4.812 0.227 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.108 4.555 -1.291 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.776 4.927 0.208 1.00 0.00 H new ATOM 333 N ASN A 22 -2.255 -0.425 -1.581 1.00 0.00 N ATOM 334 CA ASN A 22 -3.167 -1.224 -2.451 1.00 0.00 C ATOM 335 C ASN A 22 -3.400 -2.636 -1.885 1.00 0.00 C ATOM 336 O ASN A 22 -4.348 -3.280 -2.296 1.00 0.00 O ATOM 337 CB ASN A 22 -2.501 -1.362 -3.824 1.00 0.00 C ATOM 338 CG ASN A 22 -2.779 -0.136 -4.701 1.00 0.00 C ATOM 339 OD1 ASN A 22 -3.542 -0.220 -5.641 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.187 0.999 -4.437 1.00 0.00 N ATOM 0 H ASN A 22 -1.290 -0.406 -1.910 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.130 -0.716 -2.510 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.425 -1.486 -3.698 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.870 -2.259 -4.321 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.366 1.816 -5.021 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.546 1.068 -3.647 1.00 0.00 H new ATOM 347 N GLY A 23 -2.567 -3.116 -0.986 1.00 0.00 N ATOM 348 CA GLY A 23 -2.722 -4.486 -0.402 1.00 0.00 C ATOM 349 C GLY A 23 -2.190 -5.519 -1.407 1.00 0.00 C ATOM 350 O GLY A 23 -2.707 -6.617 -1.492 1.00 0.00 O ATOM 0 H GLY A 23 -1.766 -2.598 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.175 -4.559 0.538 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.770 -4.684 -0.178 1.00 0.00 H new ATOM 354 N LYS A 24 -1.169 -5.161 -2.159 1.00 0.00 N ATOM 355 CA LYS A 24 -0.527 -6.033 -3.189 1.00 0.00 C ATOM 356 C LYS A 24 0.892 -6.473 -2.793 1.00 0.00 C ATOM 357 O LYS A 24 1.573 -7.076 -3.602 1.00 0.00 O ATOM 358 CB LYS A 24 -0.414 -5.184 -4.444 1.00 0.00 C ATOM 359 CG LYS A 24 -1.709 -5.213 -5.258 1.00 0.00 C ATOM 360 CD LYS A 24 -1.658 -4.105 -6.312 1.00 0.00 C ATOM 361 CE LYS A 24 -3.001 -3.996 -7.042 1.00 0.00 C ATOM 362 NZ LYS A 24 -3.190 -2.606 -7.550 1.00 0.00 N ATOM 0 H LYS A 24 -0.735 -4.241 -2.089 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.125 -6.935 -3.316 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.179 -4.156 -4.169 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.411 -5.547 -5.057 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.831 -6.184 -5.738 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.569 -5.071 -4.603 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.417 -3.154 -5.837 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.864 -4.313 -7.029 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.033 -4.703 -7.871 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.815 -4.260 -6.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.052 -2.563 -8.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.280 -1.952 -6.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.370 -2.333 -8.128 1.00 0.00 H new ATOM 376 N ALA A 25 1.331 -6.178 -1.589 1.00 0.00 N ATOM 377 CA ALA A 25 2.696 -6.540 -1.076 1.00 0.00 C ATOM 378 C ALA A 25 3.188 -7.922 -1.536 1.00 0.00 C ATOM 379 O ALA A 25 4.243 -8.001 -2.145 1.00 0.00 O ATOM 380 CB ALA A 25 2.695 -6.467 0.455 1.00 0.00 C ATOM 0 H ALA A 25 0.766 -5.674 -0.906 1.00 0.00 H new ATOM 0 HA ALA A 25 3.393 -5.818 -1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.683 -6.729 0.832 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.442 -5.455 0.771 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.958 -7.165 0.852 1.00 0.00 H new ATOM 386 N LYS A 26 2.443 -8.971 -1.253 1.00 0.00 N ATOM 387 CA LYS A 26 2.811 -10.364 -1.646 1.00 0.00 C ATOM 388 C LYS A 26 3.017 -10.459 -3.169 1.00 0.00 C ATOM 389 O LYS A 26 3.952 -11.105 -3.605 1.00 0.00 O ATOM 390 CB LYS A 26 1.707 -11.329 -1.192 1.00 0.00 C ATOM 391 CG LYS A 26 2.220 -12.274 -0.098 1.00 0.00 C ATOM 392 CD LYS A 26 1.675 -11.839 1.268 1.00 0.00 C ATOM 393 CE LYS A 26 1.878 -12.955 2.301 1.00 0.00 C ATOM 394 NZ LYS A 26 2.192 -12.369 3.638 1.00 0.00 N ATOM 0 H LYS A 26 1.561 -8.908 -0.745 1.00 0.00 H new ATOM 0 HA LYS A 26 3.748 -10.637 -1.161 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.855 -10.762 -0.818 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.354 -11.910 -2.044 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.910 -13.296 -0.314 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.310 -12.268 -0.083 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.182 -10.932 1.598 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.615 -11.599 1.185 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.979 -13.568 2.366 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.689 -13.611 1.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.635 -13.093 4.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.845 -11.568 3.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.314 -12.037 4.086 1.00 0.00 H new ATOM 408 N GLN A 27 2.162 -9.819 -3.947 1.00 0.00 N ATOM 409 CA GLN A 27 2.249 -9.820 -5.449 1.00 0.00 C ATOM 410 C GLN A 27 3.630 -9.344 -5.913 1.00 0.00 C ATOM 411 O GLN A 27 4.202 -9.884 -6.843 1.00 0.00 O ATOM 412 CB GLN A 27 1.309 -8.782 -6.083 1.00 0.00 C ATOM 413 CG GLN A 27 -0.155 -8.938 -5.669 1.00 0.00 C ATOM 414 CD GLN A 27 -1.077 -8.535 -6.830 1.00 0.00 C ATOM 415 OE1 GLN A 27 -0.868 -7.431 -7.501 1.00 0.00 O flip ATOM 416 NE2 GLN A 27 -2.016 -9.242 -7.138 1.00 0.00 N flip ATOM 0 H GLN A 27 1.378 -9.276 -3.584 1.00 0.00 H new ATOM 0 HA GLN A 27 2.009 -10.842 -5.742 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.649 -7.783 -5.810 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.380 -8.857 -7.168 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.351 -9.970 -5.380 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.363 -8.318 -4.797 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.193 -10.106 -6.626 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.627 -8.972 -7.909 1.00 0.00 H new ATOM 425 N TYR A 28 4.126 -8.321 -5.263 1.00 0.00 N ATOM 426 CA TYR A 28 5.436 -7.707 -5.584 1.00 0.00 C ATOM 427 C TYR A 28 6.560 -8.457 -4.856 1.00 0.00 C ATOM 428 O TYR A 28 6.977 -9.500 -5.333 1.00 0.00 O ATOM 429 CB TYR A 28 5.255 -6.236 -5.184 1.00 0.00 C ATOM 430 CG TYR A 28 4.152 -5.594 -6.002 1.00 0.00 C ATOM 431 CD1 TYR A 28 4.214 -5.614 -7.399 1.00 0.00 C ATOM 432 CD2 TYR A 28 3.071 -4.972 -5.367 1.00 0.00 C ATOM 433 CE1 TYR A 28 3.205 -5.019 -8.161 1.00 0.00 C ATOM 434 CE2 TYR A 28 2.063 -4.374 -6.130 1.00 0.00 C ATOM 435 CZ TYR A 28 2.126 -4.395 -7.526 1.00 0.00 C ATOM 436 OH TYR A 28 1.125 -3.799 -8.265 1.00 0.00 O ATOM 0 H TYR A 28 3.644 -7.870 -4.485 1.00 0.00 H new ATOM 0 HA TYR A 28 5.733 -7.768 -6.631 1.00 0.00 H new ATOM 0 HB2 TYR A 28 5.015 -6.169 -4.123 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.189 -5.695 -5.334 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.047 -6.092 -7.892 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.015 -4.954 -4.289 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.258 -5.041 -9.239 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.231 -3.893 -5.637 1.00 0.00 H new ATOM 0 HH TYR A 28 1.028 -4.266 -9.121 1.00 0.00 H new ATOM 446 N ARG A 29 7.042 -7.962 -3.738 1.00 0.00 N ATOM 447 CA ARG A 29 8.130 -8.636 -2.967 1.00 0.00 C ATOM 448 C ARG A 29 8.242 -8.104 -1.530 1.00 0.00 C ATOM 449 O ARG A 29 9.322 -8.004 -0.970 1.00 0.00 O ATOM 450 CB ARG A 29 9.453 -8.559 -3.739 1.00 0.00 C ATOM 451 CG ARG A 29 9.899 -7.103 -3.930 1.00 0.00 C ATOM 452 CD ARG A 29 11.303 -7.065 -4.542 1.00 0.00 C ATOM 453 NE ARG A 29 11.247 -7.445 -5.984 1.00 0.00 N ATOM 454 CZ ARG A 29 12.306 -7.318 -6.741 1.00 0.00 C ATOM 455 NH1 ARG A 29 12.516 -6.188 -7.367 1.00 0.00 N ATOM 456 NH2 ARG A 29 13.140 -8.320 -6.862 1.00 0.00 N ATOM 0 H ARG A 29 6.713 -7.092 -3.319 1.00 0.00 H new ATOM 0 HA ARG A 29 7.872 -9.690 -2.862 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.224 -9.111 -3.201 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.338 -9.038 -4.712 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.196 -6.580 -4.578 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.896 -6.584 -2.972 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.726 -6.066 -4.438 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.961 -7.747 -4.004 1.00 0.00 H new ATOM 0 HE ARG A 29 10.379 -7.805 -6.381 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.857 -5.417 -7.262 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.339 -6.079 -7.960 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.962 -9.194 -6.367 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.967 -8.227 -7.451 1.00 0.00 H new ATOM 470 N VAL A 30 7.122 -7.780 -0.937 1.00 0.00 N ATOM 471 CA VAL A 30 7.085 -7.261 0.463 1.00 0.00 C ATOM 472 C VAL A 30 6.037 -8.074 1.249 1.00 0.00 C ATOM 473 O VAL A 30 5.303 -7.546 2.059 1.00 0.00 O ATOM 474 CB VAL A 30 6.835 -5.734 0.456 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.517 -5.039 -0.721 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.362 -5.364 0.338 1.00 0.00 C ATOM 0 H VAL A 30 6.206 -7.856 -1.378 1.00 0.00 H new ATOM 0 HA VAL A 30 8.041 -7.392 0.969 1.00 0.00 H new ATOM 0 HB VAL A 30 7.242 -5.406 1.413 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.311 -3.969 -0.681 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.593 -5.204 -0.667 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.134 -5.447 -1.656 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.258 -4.279 0.339 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.959 -5.766 -0.592 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.813 -5.782 1.182 1.00 0.00 H new ATOM 486 N SER A 31 5.994 -9.366 0.982 1.00 0.00 N ATOM 487 CA SER A 31 5.068 -10.364 1.607 1.00 0.00 C ATOM 488 C SER A 31 4.660 -10.004 3.044 1.00 0.00 C ATOM 489 O SER A 31 3.491 -10.079 3.380 1.00 0.00 O ATOM 490 CB SER A 31 5.753 -11.734 1.530 1.00 0.00 C ATOM 491 OG SER A 31 4.857 -12.768 1.921 1.00 0.00 O ATOM 0 H SER A 31 6.619 -9.793 0.298 1.00 0.00 H new ATOM 0 HA SER A 31 4.127 -10.372 1.056 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.103 -11.914 0.514 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.631 -11.744 2.176 1.00 0.00 H new ATOM 0 HG SER A 31 5.312 -13.634 1.864 1.00 0.00 H new ATOM 497 N ASP A 32 5.605 -9.618 3.858 1.00 0.00 N ATOM 498 CA ASP A 32 5.329 -9.234 5.281 1.00 0.00 C ATOM 499 C ASP A 32 6.273 -8.146 5.798 1.00 0.00 C ATOM 500 O ASP A 32 5.835 -7.264 6.514 1.00 0.00 O ATOM 501 CB ASP A 32 5.408 -10.460 6.194 1.00 0.00 C ATOM 502 CG ASP A 32 4.065 -10.651 6.909 1.00 0.00 C ATOM 503 OD1 ASP A 32 3.840 -9.965 7.894 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.283 -11.474 6.458 1.00 0.00 O ATOM 0 H ASP A 32 6.587 -9.550 3.591 1.00 0.00 H new ATOM 0 HA ASP A 32 4.319 -8.824 5.298 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.650 -11.347 5.609 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.206 -10.332 6.925 1.00 0.00 H new ATOM 509 N LYS A 33 7.534 -8.220 5.439 1.00 0.00 N ATOM 510 CA LYS A 33 8.601 -7.251 5.844 1.00 0.00 C ATOM 511 C LYS A 33 8.092 -5.803 5.818 1.00 0.00 C ATOM 512 O LYS A 33 8.067 -5.148 6.845 1.00 0.00 O ATOM 513 CB LYS A 33 9.776 -7.395 4.873 1.00 0.00 C ATOM 514 CG LYS A 33 10.387 -8.801 4.934 1.00 0.00 C ATOM 515 CD LYS A 33 10.327 -9.455 3.548 1.00 0.00 C ATOM 516 CE LYS A 33 11.606 -9.147 2.757 1.00 0.00 C ATOM 517 NZ LYS A 33 12.266 -10.413 2.319 1.00 0.00 N ATOM 0 H LYS A 33 7.885 -8.967 4.840 1.00 0.00 H new ATOM 0 HA LYS A 33 8.908 -7.475 6.866 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.438 -7.188 3.858 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.540 -6.655 5.112 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.421 -8.744 5.274 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.846 -9.411 5.658 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.207 -10.533 3.652 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.457 -9.088 3.003 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.365 -8.536 1.887 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.292 -8.567 3.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.130 -10.188 1.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.513 -10.982 3.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.615 -10.952 1.713 1.00 0.00 H new ATOM 531 N THR A 34 7.685 -5.315 4.664 1.00 0.00 N ATOM 532 CA THR A 34 7.164 -3.919 4.543 1.00 0.00 C ATOM 533 C THR A 34 5.685 -3.874 4.946 1.00 0.00 C ATOM 534 O THR A 34 5.205 -2.791 5.199 1.00 0.00 O ATOM 535 CB THR A 34 7.387 -3.360 3.124 1.00 0.00 C ATOM 536 OG1 THR A 34 8.226 -2.214 3.199 1.00 0.00 O ATOM 537 CG2 THR A 34 6.080 -2.964 2.419 1.00 0.00 C ATOM 0 H THR A 34 7.694 -5.839 3.789 1.00 0.00 H new ATOM 0 HA THR A 34 7.722 -3.278 5.226 1.00 0.00 H new ATOM 0 HB THR A 34 7.847 -4.156 2.539 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.751 -2.138 2.375 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.305 -2.578 1.425 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.435 -3.838 2.331 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.572 -2.195 3.000 1.00 0.00 H new ATOM 545 N VAL A 35 4.977 -4.985 5.012 1.00 0.00 N ATOM 546 CA VAL A 35 3.537 -4.972 5.404 1.00 0.00 C ATOM 547 C VAL A 35 3.476 -4.317 6.786 1.00 0.00 C ATOM 548 O VAL A 35 3.122 -3.164 6.867 1.00 0.00 O ATOM 549 CB VAL A 35 2.981 -6.405 5.398 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.474 -6.416 5.636 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.211 -7.032 4.029 1.00 0.00 C ATOM 0 H VAL A 35 5.350 -5.912 4.806 1.00 0.00 H new ATOM 0 HA VAL A 35 2.919 -4.409 4.705 1.00 0.00 H new ATOM 0 HB VAL A 35 3.490 -6.955 6.190 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.112 -7.444 5.626 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.255 -5.964 6.603 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.977 -5.848 4.849 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.817 -8.048 4.023 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.701 -6.441 3.268 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.279 -7.056 3.815 1.00 0.00 H new ATOM 561 N GLU A 36 3.819 -4.997 7.849 1.00 0.00 N ATOM 562 CA GLU A 36 3.778 -4.367 9.215 1.00 0.00 C ATOM 563 C GLU A 36 4.493 -2.996 9.237 1.00 0.00 C ATOM 564 O GLU A 36 4.061 -2.086 9.925 1.00 0.00 O ATOM 565 CB GLU A 36 4.390 -5.323 10.251 1.00 0.00 C ATOM 566 CG GLU A 36 5.802 -5.768 9.833 1.00 0.00 C ATOM 567 CD GLU A 36 6.209 -7.034 10.590 1.00 0.00 C ATOM 568 OE1 GLU A 36 5.917 -8.121 10.113 1.00 0.00 O ATOM 569 OE2 GLU A 36 6.812 -6.898 11.642 1.00 0.00 O ATOM 0 H GLU A 36 4.129 -5.969 7.835 1.00 0.00 H new ATOM 0 HA GLU A 36 2.735 -4.186 9.473 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.434 -4.831 11.222 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.749 -6.197 10.366 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.828 -5.954 8.759 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.516 -4.970 10.036 1.00 0.00 H new ATOM 576 N LYS A 37 5.563 -2.865 8.483 1.00 0.00 N ATOM 577 CA LYS A 37 6.377 -1.610 8.377 1.00 0.00 C ATOM 578 C LYS A 37 5.566 -0.457 7.744 1.00 0.00 C ATOM 579 O LYS A 37 5.205 0.501 8.403 1.00 0.00 O ATOM 580 CB LYS A 37 7.591 -1.960 7.499 1.00 0.00 C ATOM 581 CG LYS A 37 8.721 -0.939 7.631 1.00 0.00 C ATOM 582 CD LYS A 37 9.813 -1.303 6.621 1.00 0.00 C ATOM 583 CE LYS A 37 10.866 -0.192 6.558 1.00 0.00 C ATOM 584 NZ LYS A 37 10.826 0.469 5.222 1.00 0.00 N ATOM 0 H LYS A 37 5.922 -3.625 7.905 1.00 0.00 H new ATOM 0 HA LYS A 37 6.680 -1.264 9.365 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.963 -2.947 7.775 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.277 -2.018 6.457 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.348 0.068 7.442 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.123 -0.945 8.644 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.283 -2.244 6.906 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.372 -1.453 5.635 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.681 0.542 7.342 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.857 -0.608 6.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.637 1.114 5.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.871 -0.254 4.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.942 1.009 5.128 1.00 0.00 H new ATOM 598 N VAL A 38 5.302 -0.575 6.465 1.00 0.00 N ATOM 599 CA VAL A 38 4.543 0.410 5.635 1.00 0.00 C ATOM 600 C VAL A 38 3.045 0.391 5.968 1.00 0.00 C ATOM 601 O VAL A 38 2.431 1.439 5.887 1.00 0.00 O ATOM 602 CB VAL A 38 4.786 0.040 4.163 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.989 0.903 3.188 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.270 0.177 3.824 1.00 0.00 C ATOM 0 H VAL A 38 5.610 -1.383 5.925 1.00 0.00 H new ATOM 0 HA VAL A 38 4.888 1.423 5.841 1.00 0.00 H new ATOM 0 HB VAL A 38 4.451 -0.991 4.051 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.205 0.591 2.166 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.923 0.786 3.386 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.269 1.949 3.315 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.430 -0.088 2.779 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.588 1.206 3.991 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.852 -0.490 4.460 1.00 0.00 H new ATOM 614 N MET A 39 2.459 -0.737 6.329 1.00 0.00 N ATOM 615 CA MET A 39 0.993 -0.775 6.659 1.00 0.00 C ATOM 616 C MET A 39 0.701 0.174 7.823 1.00 0.00 C ATOM 617 O MET A 39 -0.355 0.783 7.854 1.00 0.00 O ATOM 618 CB MET A 39 0.513 -2.188 7.000 1.00 0.00 C ATOM 619 CG MET A 39 0.671 -3.140 5.805 1.00 0.00 C ATOM 620 SD MET A 39 -0.843 -3.191 4.817 1.00 0.00 S ATOM 621 CE MET A 39 -0.101 -3.939 3.345 1.00 0.00 C ATOM 0 H MET A 39 2.938 -1.634 6.408 1.00 0.00 H new ATOM 0 HA MET A 39 0.447 -0.453 5.772 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.080 -2.571 7.849 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.533 -2.155 7.304 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.505 -2.815 5.183 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.911 -4.142 6.162 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.530 -3.486 2.451 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.976 -3.772 3.356 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.302 -5.010 3.341 1.00 0.00 H new ATOM 631 N ALA A 40 1.632 0.300 8.742 1.00 0.00 N ATOM 632 CA ALA A 40 1.481 1.212 9.918 1.00 0.00 C ATOM 633 C ALA A 40 1.388 2.660 9.403 1.00 0.00 C ATOM 634 O ALA A 40 0.731 3.476 10.012 1.00 0.00 O ATOM 635 CB ALA A 40 2.703 1.066 10.833 1.00 0.00 C ATOM 0 H ALA A 40 2.516 -0.209 8.722 1.00 0.00 H new ATOM 0 HA ALA A 40 0.582 0.959 10.480 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.596 1.729 11.691 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.778 0.035 11.178 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.605 1.330 10.281 1.00 0.00 H new ATOM 641 N VAL A 41 2.028 2.965 8.291 1.00 0.00 N ATOM 642 CA VAL A 41 2.020 4.324 7.668 1.00 0.00 C ATOM 643 C VAL A 41 0.805 4.467 6.728 1.00 0.00 C ATOM 644 O VAL A 41 0.481 5.566 6.319 1.00 0.00 O ATOM 645 CB VAL A 41 3.380 4.479 6.956 1.00 0.00 C ATOM 646 CG1 VAL A 41 3.259 4.683 5.446 1.00 0.00 C ATOM 647 CG2 VAL A 41 4.154 5.646 7.567 1.00 0.00 C ATOM 0 H VAL A 41 2.582 2.286 7.769 1.00 0.00 H new ATOM 0 HA VAL A 41 1.909 5.125 8.399 1.00 0.00 H new ATOM 0 HB VAL A 41 3.915 3.541 7.105 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.254 4.784 5.012 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.755 3.824 5.002 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.682 5.586 5.246 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.114 5.751 7.061 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.579 6.565 7.450 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.322 5.456 8.627 1.00 0.00 H new ATOM 657 N VAL A 42 0.125 3.403 6.365 1.00 0.00 N ATOM 658 CA VAL A 42 -1.060 3.511 5.458 1.00 0.00 C ATOM 659 C VAL A 42 -2.319 3.628 6.324 1.00 0.00 C ATOM 660 O VAL A 42 -3.150 4.487 6.084 1.00 0.00 O ATOM 661 CB VAL A 42 -1.106 2.293 4.520 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.398 2.256 3.695 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.083 2.365 3.561 1.00 0.00 C ATOM 0 H VAL A 42 0.346 2.453 6.664 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.993 4.397 4.827 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.067 1.393 5.133 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.390 1.380 3.046 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.256 2.203 4.365 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.467 3.158 3.087 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.062 1.506 2.890 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.024 3.283 2.977 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.012 2.357 4.132 1.00 0.00 H new ATOM 673 N ARG A 43 -2.450 2.770 7.310 1.00 0.00 N ATOM 674 CA ARG A 43 -3.627 2.783 8.211 1.00 0.00 C ATOM 675 C ARG A 43 -3.533 3.849 9.312 1.00 0.00 C ATOM 676 O ARG A 43 -4.565 4.213 9.845 1.00 0.00 O ATOM 677 CB ARG A 43 -3.827 1.376 8.773 1.00 0.00 C ATOM 678 CG ARG A 43 -4.727 0.572 7.829 1.00 0.00 C ATOM 679 CD ARG A 43 -5.521 -0.480 8.606 1.00 0.00 C ATOM 680 NE ARG A 43 -4.704 -1.720 8.768 1.00 0.00 N ATOM 681 CZ ARG A 43 -4.918 -2.765 8.007 1.00 0.00 C ATOM 682 NH1 ARG A 43 -6.056 -3.409 8.090 1.00 0.00 N ATOM 683 NH2 ARG A 43 -3.990 -3.156 7.168 1.00 0.00 N ATOM 0 H ARG A 43 -1.766 2.045 7.525 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.506 3.068 7.632 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.864 0.878 8.887 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.277 1.429 9.764 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.412 1.244 7.312 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.120 0.086 7.065 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.800 -0.088 9.584 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.447 -0.711 8.079 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.972 -1.754 9.478 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.772 -3.096 8.746 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.226 -4.223 7.499 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.108 -2.648 7.110 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.150 -3.969 6.573 1.00 0.00 H new ATOM 697 N GLU A 44 -2.366 4.360 9.649 1.00 0.00 N ATOM 698 CA GLU A 44 -2.280 5.418 10.712 1.00 0.00 C ATOM 699 C GLU A 44 -2.814 6.713 10.085 1.00 0.00 C ATOM 700 O GLU A 44 -3.525 7.470 10.726 1.00 0.00 O ATOM 701 CB GLU A 44 -0.856 5.595 11.279 1.00 0.00 C ATOM 702 CG GLU A 44 0.034 6.503 10.418 1.00 0.00 C ATOM 703 CD GLU A 44 1.418 6.723 11.047 1.00 0.00 C ATOM 704 OE1 GLU A 44 1.490 7.272 12.137 1.00 0.00 O ATOM 705 OE2 GLU A 44 2.395 6.341 10.423 1.00 0.00 O ATOM 0 H GLU A 44 -1.474 4.090 9.235 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.877 5.125 11.575 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.922 6.011 12.284 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.385 4.616 11.369 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.152 6.061 9.429 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.458 7.466 10.280 1.00 0.00 H new ATOM 712 N HIS A 45 -2.477 6.942 8.831 1.00 0.00 N ATOM 713 CA HIS A 45 -2.922 8.141 8.070 1.00 0.00 C ATOM 714 C HIS A 45 -4.305 7.873 7.442 1.00 0.00 C ATOM 715 O HIS A 45 -4.985 8.806 7.055 1.00 0.00 O ATOM 716 CB HIS A 45 -1.863 8.388 6.993 1.00 0.00 C ATOM 717 CG HIS A 45 -0.562 8.781 7.643 1.00 0.00 C ATOM 718 ND1 HIS A 45 0.561 8.045 7.920 1.00 0.00 N flip ATOM 719 CD2 HIS A 45 -0.285 10.054 8.114 1.00 0.00 C flip ATOM 720 CE1 HIS A 45 1.519 8.828 8.546 1.00 0.00 C flip ATOM 721 NE2 HIS A 45 0.956 10.029 8.638 1.00 0.00 N flip ATOM 0 H HIS A 45 -1.885 6.312 8.290 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.023 9.016 8.712 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.724 7.489 6.393 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.195 9.175 6.316 1.00 0.00 H new ATOM 0 HD1 HIS A 45 0.676 7.057 7.696 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.943 10.909 8.069 1.00 0.00 H new ATOM 0 HE1 HIS A 45 2.501 8.530 8.883 1.00 0.00 H new ATOM 729 N ASN A 46 -4.705 6.614 7.345 1.00 0.00 N ATOM 730 CA ASN A 46 -6.013 6.159 6.766 1.00 0.00 C ATOM 731 C ASN A 46 -6.054 6.334 5.240 1.00 0.00 C ATOM 732 O ASN A 46 -7.111 6.465 4.638 1.00 0.00 O ATOM 733 CB ASN A 46 -7.163 6.916 7.429 1.00 0.00 C ATOM 734 CG ASN A 46 -8.488 6.171 7.214 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.640 5.037 7.624 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.469 6.757 6.582 1.00 0.00 N ATOM 0 H ASN A 46 -4.129 5.837 7.670 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.121 5.093 6.969 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.968 7.024 8.496 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.232 7.921 7.014 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.350 6.263 6.438 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.355 7.709 6.233 1.00 0.00 H new ATOM 743 N TYR A 47 -4.900 6.331 4.623 1.00 0.00 N ATOM 744 CA TYR A 47 -4.802 6.487 3.144 1.00 0.00 C ATOM 745 C TYR A 47 -5.285 5.196 2.476 1.00 0.00 C ATOM 746 O TYR A 47 -4.668 4.151 2.599 1.00 0.00 O ATOM 747 CB TYR A 47 -3.355 6.790 2.750 1.00 0.00 C ATOM 748 CG TYR A 47 -3.297 7.433 1.385 1.00 0.00 C ATOM 749 CD1 TYR A 47 -4.022 8.601 1.122 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.510 6.856 0.382 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.963 9.191 -0.146 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.449 7.445 -0.886 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.176 8.613 -1.151 1.00 0.00 C ATOM 754 OH TYR A 47 -3.116 9.195 -2.401 1.00 0.00 O ATOM 0 H TYR A 47 -4.002 6.224 5.095 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.427 7.317 2.813 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.903 7.452 3.489 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.773 5.869 2.748 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.627 9.047 1.897 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.949 5.956 0.587 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.524 10.091 -0.350 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.842 6.999 -1.660 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.257 10.161 -2.319 1.00 0.00 H new