USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=12 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 18 SER OG : rot 171:sc= -1.98! USER MOD Set 1.2: A 22 ASN : amide:sc= 0 X(o=-2,f=-2) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00675 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.128 USER MOD Single : A 19 TYR OH : rot 120:sc=-0.00786 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.53 K(o=-0.53,f=-2.2!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 150:sc= -0.454 USER MOD Single : A 37 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.00802) USER MOD Single : A 39 MET CE :methyl -145:sc= -7.47! (180deg=-10.7!) USER MOD Single : A 45 HIS : no HE2:sc= -1.08 K(o=-1.1,f=-0.19) USER MOD Single : A 46 ASN : amide:sc= -0.027 X(o=-0.027,f=-0.13) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.984 11.167 0.365 1.00 0.00 N ATOM 21 CA LYS A 2 -0.660 10.459 -0.920 1.00 0.00 C ATOM 22 C LYS A 2 0.524 9.482 -0.811 1.00 0.00 C ATOM 23 O LYS A 2 1.307 9.506 0.122 1.00 0.00 O ATOM 24 CB LYS A 2 -0.375 11.467 -2.043 1.00 0.00 C ATOM 25 CG LYS A 2 -1.678 12.106 -2.530 1.00 0.00 C ATOM 26 CD LYS A 2 -1.368 13.098 -3.657 1.00 0.00 C ATOM 27 CE LYS A 2 -2.636 13.856 -4.063 1.00 0.00 C ATOM 28 NZ LYS A 2 -3.353 13.121 -5.149 1.00 0.00 N ATOM 0 HA LYS A 2 -1.546 9.869 -1.153 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.304 12.240 -1.683 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.124 10.966 -2.872 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.363 11.336 -2.886 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.175 12.618 -1.706 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.604 13.803 -3.330 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.963 12.566 -4.518 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.291 13.972 -3.199 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.376 14.858 -4.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.211 13.645 -5.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.731 13.032 -5.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.617 12.174 -4.811 1.00 0.00 H new ATOM 42 N LEU A 3 0.629 8.622 -1.798 1.00 0.00 N ATOM 43 CA LEU A 3 1.701 7.580 -1.899 1.00 0.00 C ATOM 44 C LEU A 3 3.104 8.135 -1.607 1.00 0.00 C ATOM 45 O LEU A 3 3.851 7.525 -0.861 1.00 0.00 O ATOM 46 CB LEU A 3 1.701 7.038 -3.332 1.00 0.00 C ATOM 47 CG LEU A 3 1.547 5.518 -3.368 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.522 5.081 -4.832 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.725 4.850 -2.651 1.00 0.00 C ATOM 0 H LEU A 3 -0.024 8.602 -2.581 1.00 0.00 H new ATOM 0 HA LEU A 3 1.485 6.811 -1.157 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.888 7.498 -3.894 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.630 7.320 -3.827 1.00 0.00 H new ATOM 0 HG LEU A 3 0.626 5.224 -2.864 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.413 3.998 -4.887 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.683 5.556 -5.339 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.453 5.377 -5.316 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.604 3.767 -2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.656 5.126 -3.146 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.754 5.181 -1.613 1.00 0.00 H new ATOM 61 N ASP A 4 3.440 9.264 -2.196 1.00 0.00 N ATOM 62 CA ASP A 4 4.772 9.929 -2.022 1.00 0.00 C ATOM 63 C ASP A 4 5.168 10.093 -0.546 1.00 0.00 C ATOM 64 O ASP A 4 6.251 9.675 -0.164 1.00 0.00 O ATOM 65 CB ASP A 4 4.740 11.291 -2.730 1.00 0.00 C ATOM 66 CG ASP A 4 5.885 11.407 -3.743 1.00 0.00 C ATOM 67 OD1 ASP A 4 6.996 11.692 -3.325 1.00 0.00 O ATOM 68 OD2 ASP A 4 5.632 11.212 -4.923 1.00 0.00 O ATOM 0 H ASP A 4 2.812 9.772 -2.819 1.00 0.00 H new ATOM 0 HA ASP A 4 5.532 9.288 -2.469 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.784 11.419 -3.239 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.818 12.090 -1.993 1.00 0.00 H new ATOM 73 N GLU A 5 4.326 10.685 0.274 1.00 0.00 N ATOM 74 CA GLU A 5 4.648 10.876 1.718 1.00 0.00 C ATOM 75 C GLU A 5 4.589 9.551 2.484 1.00 0.00 C ATOM 76 O GLU A 5 5.405 9.323 3.356 1.00 0.00 O ATOM 77 CB GLU A 5 3.704 11.927 2.291 1.00 0.00 C ATOM 78 CG GLU A 5 2.227 11.542 2.208 1.00 0.00 C ATOM 79 CD GLU A 5 1.480 12.564 1.340 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.647 12.520 0.133 1.00 0.00 O ATOM 81 OE2 GLU A 5 0.749 13.375 1.885 1.00 0.00 O ATOM 0 H GLU A 5 3.415 11.048 -0.007 1.00 0.00 H new ATOM 0 HA GLU A 5 5.672 11.232 1.826 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.965 12.106 3.334 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.855 12.866 1.759 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.124 10.544 1.783 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.792 11.510 3.207 1.00 0.00 H new ATOM 88 N ILE A 6 3.653 8.693 2.153 1.00 0.00 N ATOM 89 CA ILE A 6 3.505 7.360 2.821 1.00 0.00 C ATOM 90 C ILE A 6 4.749 6.510 2.509 1.00 0.00 C ATOM 91 O ILE A 6 5.162 5.714 3.337 1.00 0.00 O ATOM 92 CB ILE A 6 2.193 6.722 2.335 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.059 7.595 2.893 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.060 5.272 2.819 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.259 6.833 3.033 1.00 0.00 C ATOM 0 H ILE A 6 2.963 8.869 1.423 1.00 0.00 H new ATOM 0 HA ILE A 6 3.444 7.447 3.906 1.00 0.00 H new ATOM 0 HB ILE A 6 2.162 6.680 1.246 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.353 7.986 3.867 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.910 8.453 2.237 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.121 4.852 2.457 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.893 4.683 2.435 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.071 5.250 3.909 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.024 7.499 3.432 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.572 6.465 2.056 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.122 5.991 3.711 1.00 0.00 H new ATOM 107 N ALA A 7 5.341 6.692 1.344 1.00 0.00 N ATOM 108 CA ALA A 7 6.564 5.929 0.952 1.00 0.00 C ATOM 109 C ALA A 7 7.740 6.438 1.794 1.00 0.00 C ATOM 110 O ALA A 7 8.511 5.631 2.278 1.00 0.00 O ATOM 111 CB ALA A 7 6.857 6.121 -0.540 1.00 0.00 C ATOM 0 H ALA A 7 5.015 7.353 0.639 1.00 0.00 H new ATOM 0 HA ALA A 7 6.411 4.865 1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.751 5.559 -0.811 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.011 5.762 -1.126 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.018 7.179 -0.746 1.00 0.00 H new ATOM 117 N ARG A 8 7.871 7.739 1.976 1.00 0.00 N ATOM 118 CA ARG A 8 8.992 8.305 2.797 1.00 0.00 C ATOM 119 C ARG A 8 8.722 8.058 4.291 1.00 0.00 C ATOM 120 O ARG A 8 9.644 7.762 5.029 1.00 0.00 O ATOM 121 CB ARG A 8 9.223 9.800 2.511 1.00 0.00 C ATOM 122 CG ARG A 8 7.980 10.665 2.748 1.00 0.00 C ATOM 123 CD ARG A 8 8.201 12.073 2.179 1.00 0.00 C ATOM 124 NE ARG A 8 8.457 12.008 0.707 1.00 0.00 N ATOM 125 CZ ARG A 8 8.795 13.076 0.038 1.00 0.00 C ATOM 126 NH1 ARG A 8 9.990 13.586 0.194 1.00 0.00 N ATOM 127 NH2 ARG A 8 7.932 13.617 -0.782 1.00 0.00 N ATOM 0 H ARG A 8 7.239 8.437 1.584 1.00 0.00 H new ATOM 0 HA ARG A 8 9.910 7.790 2.514 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.034 10.162 3.143 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.547 9.919 1.477 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.112 10.205 2.275 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.767 10.725 3.815 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.326 12.692 2.375 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.045 12.546 2.681 1.00 0.00 H new ATOM 0 HE ARG A 8 8.366 11.117 0.219 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.651 13.149 0.836 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.260 14.421 -0.326 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.006 13.204 -0.893 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.185 14.452 -1.310 1.00 0.00 H new ATOM 141 N LEU A 9 7.483 8.169 4.727 1.00 0.00 N ATOM 142 CA LEU A 9 7.106 7.943 6.155 1.00 0.00 C ATOM 143 C LEU A 9 7.322 6.462 6.496 1.00 0.00 C ATOM 144 O LEU A 9 7.853 6.146 7.545 1.00 0.00 O ATOM 145 CB LEU A 9 5.624 8.296 6.365 1.00 0.00 C ATOM 146 CG LEU A 9 5.429 9.582 7.182 1.00 0.00 C ATOM 147 CD1 LEU A 9 6.277 9.572 8.457 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.797 10.802 6.332 1.00 0.00 C ATOM 0 H LEU A 9 6.696 8.415 4.126 1.00 0.00 H new ATOM 0 HA LEU A 9 7.721 8.572 6.798 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.141 8.411 5.394 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.127 7.469 6.873 1.00 0.00 H new ATOM 0 HG LEU A 9 4.380 9.636 7.472 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.114 10.497 9.010 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.991 8.723 9.078 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.331 9.489 8.192 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.656 11.710 6.918 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.839 10.728 6.022 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.158 10.837 5.450 1.00 0.00 H new ATOM 160 N ALA A 10 6.918 5.573 5.613 1.00 0.00 N ATOM 161 CA ALA A 10 7.079 4.102 5.829 1.00 0.00 C ATOM 162 C ALA A 10 8.556 3.727 5.656 1.00 0.00 C ATOM 163 O ALA A 10 9.120 3.024 6.477 1.00 0.00 O ATOM 164 CB ALA A 10 6.255 3.335 4.794 1.00 0.00 C ATOM 0 H ALA A 10 6.472 5.818 4.729 1.00 0.00 H new ATOM 0 HA ALA A 10 6.739 3.847 6.833 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.375 2.264 4.955 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.203 3.602 4.896 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.599 3.592 3.792 1.00 0.00 H new ATOM 170 N GLY A 11 9.159 4.204 4.590 1.00 0.00 N ATOM 171 CA GLY A 11 10.592 3.931 4.284 1.00 0.00 C ATOM 172 C GLY A 11 10.755 2.995 3.083 1.00 0.00 C ATOM 173 O GLY A 11 11.474 2.012 3.174 1.00 0.00 O ATOM 0 H GLY A 11 8.694 4.792 3.898 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.105 4.871 4.083 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.071 3.487 5.157 1.00 0.00 H new ATOM 177 N VAL A 12 10.109 3.301 1.987 1.00 0.00 N ATOM 178 CA VAL A 12 10.199 2.465 0.742 1.00 0.00 C ATOM 179 C VAL A 12 10.284 3.384 -0.494 1.00 0.00 C ATOM 180 O VAL A 12 10.848 4.464 -0.408 1.00 0.00 O ATOM 181 CB VAL A 12 9.032 1.456 0.648 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.918 0.618 1.917 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.671 2.118 0.404 1.00 0.00 C ATOM 0 H VAL A 12 9.505 4.118 1.897 1.00 0.00 H new ATOM 0 HA VAL A 12 11.109 1.867 0.782 1.00 0.00 H new ATOM 0 HB VAL A 12 9.275 0.830 -0.211 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.088 -0.081 1.818 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.843 0.063 2.071 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.741 1.272 2.771 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.898 1.351 0.349 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.447 2.801 1.223 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.699 2.673 -0.534 1.00 0.00 H new ATOM 193 N SER A 13 9.735 2.986 -1.623 1.00 0.00 N ATOM 194 CA SER A 13 9.762 3.818 -2.862 1.00 0.00 C ATOM 195 C SER A 13 8.328 4.257 -3.185 1.00 0.00 C ATOM 196 O SER A 13 7.372 3.821 -2.558 1.00 0.00 O ATOM 197 CB SER A 13 10.345 3.009 -4.028 1.00 0.00 C ATOM 198 OG SER A 13 10.912 3.895 -4.985 1.00 0.00 O ATOM 0 H SER A 13 9.257 2.092 -1.733 1.00 0.00 H new ATOM 0 HA SER A 13 10.391 4.695 -2.708 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.105 2.319 -3.661 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.564 2.407 -4.492 1.00 0.00 H new ATOM 0 HG SER A 13 11.286 3.378 -5.729 1.00 0.00 H new ATOM 204 N ARG A 14 8.191 5.117 -4.166 1.00 0.00 N ATOM 205 CA ARG A 14 6.849 5.633 -4.590 1.00 0.00 C ATOM 206 C ARG A 14 5.890 4.482 -4.940 1.00 0.00 C ATOM 207 O ARG A 14 4.697 4.638 -4.749 1.00 0.00 O ATOM 208 CB ARG A 14 6.985 6.578 -5.792 1.00 0.00 C ATOM 209 CG ARG A 14 6.049 7.778 -5.607 1.00 0.00 C ATOM 210 CD ARG A 14 5.825 8.488 -6.945 1.00 0.00 C ATOM 211 NE ARG A 14 4.434 9.028 -7.007 1.00 0.00 N ATOM 212 CZ ARG A 14 4.124 9.930 -7.896 1.00 0.00 C ATOM 213 NH1 ARG A 14 4.478 11.176 -7.709 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.461 9.573 -8.966 1.00 0.00 N ATOM 0 H ARG A 14 8.972 5.492 -4.704 1.00 0.00 H new ATOM 0 HA ARG A 14 6.432 6.185 -3.748 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.016 6.919 -5.886 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.739 6.050 -6.713 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.094 7.444 -5.200 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.477 8.474 -4.885 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.545 9.298 -7.062 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.992 7.793 -7.768 1.00 0.00 H new ATOM 0 HE ARG A 14 3.727 8.691 -6.354 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.995 11.439 -6.870 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.237 11.884 -8.402 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.192 8.598 -9.098 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.213 10.270 -9.668 1.00 0.00 H new ATOM 228 N THR A 15 6.384 3.367 -5.438 1.00 0.00 N ATOM 229 CA THR A 15 5.512 2.205 -5.800 1.00 0.00 C ATOM 230 C THR A 15 5.485 1.164 -4.676 1.00 0.00 C ATOM 231 O THR A 15 4.440 0.615 -4.390 1.00 0.00 O ATOM 232 CB THR A 15 5.974 1.449 -7.047 1.00 0.00 C ATOM 233 OG1 THR A 15 7.221 1.930 -7.539 1.00 0.00 O ATOM 234 CG2 THR A 15 4.917 1.574 -8.142 1.00 0.00 C ATOM 0 H THR A 15 7.378 3.215 -5.611 1.00 0.00 H new ATOM 0 HA THR A 15 4.535 2.653 -5.981 1.00 0.00 H new ATOM 0 HB THR A 15 6.110 0.405 -6.764 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.478 1.418 -8.334 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.247 1.035 -9.030 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.976 1.151 -7.790 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.772 2.626 -8.389 1.00 0.00 H new ATOM 242 N THR A 16 6.614 0.886 -4.062 1.00 0.00 N ATOM 243 CA THR A 16 6.703 -0.127 -2.959 1.00 0.00 C ATOM 244 C THR A 16 5.680 0.163 -1.869 1.00 0.00 C ATOM 245 O THR A 16 5.063 -0.750 -1.353 1.00 0.00 O ATOM 246 CB THR A 16 8.083 -0.208 -2.305 1.00 0.00 C ATOM 247 OG1 THR A 16 9.101 0.416 -3.082 1.00 0.00 O ATOM 248 CG2 THR A 16 8.435 -1.674 -2.057 1.00 0.00 C ATOM 0 H THR A 16 7.503 1.333 -4.287 1.00 0.00 H new ATOM 0 HA THR A 16 6.501 -1.084 -3.440 1.00 0.00 H new ATOM 0 HB THR A 16 8.033 0.337 -1.362 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.961 0.337 -2.619 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.418 -1.738 -1.591 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.691 -2.120 -1.398 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.448 -2.211 -3.006 1.00 0.00 H new ATOM 256 N ALA A 17 5.508 1.415 -1.546 1.00 0.00 N ATOM 257 CA ALA A 17 4.522 1.808 -0.502 1.00 0.00 C ATOM 258 C ALA A 17 3.145 1.458 -1.075 1.00 0.00 C ATOM 259 O ALA A 17 2.310 0.929 -0.366 1.00 0.00 O ATOM 260 CB ALA A 17 4.674 3.298 -0.187 1.00 0.00 C ATOM 0 H ALA A 17 6.016 2.192 -1.967 1.00 0.00 H new ATOM 0 HA ALA A 17 4.671 1.285 0.443 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.951 3.584 0.577 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.683 3.492 0.177 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.496 3.881 -1.091 1.00 0.00 H new ATOM 266 N SER A 18 2.955 1.736 -2.352 1.00 0.00 N ATOM 267 CA SER A 18 1.694 1.449 -3.106 1.00 0.00 C ATOM 268 C SER A 18 1.313 -0.028 -2.942 1.00 0.00 C ATOM 269 O SER A 18 0.139 -0.345 -2.909 1.00 0.00 O ATOM 270 CB SER A 18 1.928 1.723 -4.595 1.00 0.00 C ATOM 271 OG SER A 18 0.704 2.136 -5.186 1.00 0.00 O ATOM 0 H SER A 18 3.672 2.177 -2.928 1.00 0.00 H new ATOM 0 HA SER A 18 0.895 2.082 -2.720 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.687 2.495 -4.721 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.301 0.826 -5.089 1.00 0.00 H new ATOM 0 HG SER A 18 0.871 2.452 -6.098 1.00 0.00 H new ATOM 277 N TYR A 19 2.294 -0.902 -2.829 1.00 0.00 N ATOM 278 CA TYR A 19 2.070 -2.368 -2.652 1.00 0.00 C ATOM 279 C TYR A 19 1.223 -2.509 -1.392 1.00 0.00 C ATOM 280 O TYR A 19 0.224 -3.200 -1.363 1.00 0.00 O ATOM 281 CB TYR A 19 3.406 -3.058 -2.375 1.00 0.00 C ATOM 282 CG TYR A 19 4.396 -2.958 -3.524 1.00 0.00 C ATOM 283 CD1 TYR A 19 4.090 -2.281 -4.715 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.649 -3.562 -3.384 1.00 0.00 C ATOM 285 CE1 TYR A 19 5.024 -2.208 -5.752 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.584 -3.490 -4.420 1.00 0.00 C ATOM 287 CZ TYR A 19 6.275 -2.813 -5.605 1.00 0.00 C ATOM 288 OH TYR A 19 7.199 -2.746 -6.624 1.00 0.00 O ATOM 0 H TYR A 19 3.279 -0.639 -2.854 1.00 0.00 H new ATOM 0 HA TYR A 19 1.604 -2.803 -3.536 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.853 -2.619 -1.483 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.223 -4.110 -2.156 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.124 -1.812 -4.831 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.895 -4.086 -2.472 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.779 -1.685 -6.665 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.550 -3.959 -4.306 1.00 0.00 H new ATOM 0 HH TYR A 19 8.008 -2.296 -6.303 1.00 0.00 H new ATOM 298 N VAL A 20 1.665 -1.824 -0.368 1.00 0.00 N ATOM 299 CA VAL A 20 0.975 -1.830 0.942 1.00 0.00 C ATOM 300 C VAL A 20 -0.345 -1.038 0.894 1.00 0.00 C ATOM 301 O VAL A 20 -1.323 -1.473 1.476 1.00 0.00 O ATOM 302 CB VAL A 20 1.932 -1.271 1.995 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.178 -0.760 3.220 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.908 -2.371 2.427 1.00 0.00 C ATOM 0 H VAL A 20 2.504 -1.244 -0.395 1.00 0.00 H new ATOM 0 HA VAL A 20 0.703 -2.852 1.205 1.00 0.00 H new ATOM 0 HB VAL A 20 2.472 -0.434 1.553 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.889 -0.370 3.948 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.493 0.033 2.921 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.613 -1.578 3.667 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.592 -1.976 3.178 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.350 -3.207 2.848 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.477 -2.713 1.562 1.00 0.00 H new ATOM 314 N ILE A 21 -0.377 0.098 0.225 1.00 0.00 N ATOM 315 CA ILE A 21 -1.610 0.938 0.131 1.00 0.00 C ATOM 316 C ILE A 21 -2.709 0.183 -0.627 1.00 0.00 C ATOM 317 O ILE A 21 -3.851 0.159 -0.198 1.00 0.00 O ATOM 318 CB ILE A 21 -1.331 2.256 -0.599 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.018 2.868 -0.099 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.485 3.218 -0.314 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.079 4.363 -0.398 1.00 0.00 C ATOM 0 H ILE A 21 0.427 0.483 -0.271 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.935 1.155 1.148 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.244 2.074 -1.670 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.068 2.709 0.976 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.821 2.352 -0.565 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.305 4.164 -0.825 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.418 2.783 -0.672 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.555 3.394 0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.027 4.748 -0.024 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.022 4.523 -1.475 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.743 4.886 0.091 1.00 0.00 H new ATOM 333 N ASN A 22 -2.347 -0.418 -1.742 1.00 0.00 N ATOM 334 CA ASN A 22 -3.298 -1.194 -2.596 1.00 0.00 C ATOM 335 C ASN A 22 -3.550 -2.602 -2.027 1.00 0.00 C ATOM 336 O ASN A 22 -4.537 -3.216 -2.387 1.00 0.00 O ATOM 337 CB ASN A 22 -2.694 -1.338 -3.999 1.00 0.00 C ATOM 338 CG ASN A 22 -3.327 -0.347 -4.983 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.459 -0.515 -5.387 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.643 0.685 -5.394 1.00 0.00 N ATOM 0 H ASN A 22 -1.393 -0.398 -2.103 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.247 -0.658 -2.625 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.618 -1.171 -3.953 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.843 -2.356 -4.359 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.060 1.345 -6.051 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.691 0.832 -5.059 1.00 0.00 H new ATOM 347 N GLY A 23 -2.688 -3.116 -1.175 1.00 0.00 N ATOM 348 CA GLY A 23 -2.860 -4.484 -0.589 1.00 0.00 C ATOM 349 C GLY A 23 -2.322 -5.538 -1.566 1.00 0.00 C ATOM 350 O GLY A 23 -2.853 -6.631 -1.643 1.00 0.00 O ATOM 0 H GLY A 23 -1.851 -2.628 -0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.331 -4.552 0.362 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.914 -4.671 -0.381 1.00 0.00 H new ATOM 354 N LYS A 24 -1.280 -5.206 -2.301 1.00 0.00 N ATOM 355 CA LYS A 24 -0.630 -6.108 -3.300 1.00 0.00 C ATOM 356 C LYS A 24 0.782 -6.530 -2.862 1.00 0.00 C ATOM 357 O LYS A 24 1.479 -7.150 -3.644 1.00 0.00 O ATOM 358 CB LYS A 24 -0.502 -5.323 -4.597 1.00 0.00 C ATOM 359 CG LYS A 24 -1.578 -5.734 -5.607 1.00 0.00 C ATOM 360 CD LYS A 24 -2.027 -4.514 -6.417 1.00 0.00 C ATOM 361 CE LYS A 24 -2.333 -4.926 -7.863 1.00 0.00 C ATOM 362 NZ LYS A 24 -3.067 -3.833 -8.569 1.00 0.00 N ATOM 0 H LYS A 24 -0.834 -4.291 -2.239 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.235 -7.008 -3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.585 -4.256 -4.388 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.486 -5.488 -5.028 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.187 -6.501 -6.275 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.431 -6.169 -5.086 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.913 -4.071 -5.962 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.247 -3.752 -6.405 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.405 -5.149 -8.389 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.930 -5.838 -7.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.268 -4.125 -9.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.961 -3.640 -8.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.483 -2.972 -8.578 1.00 0.00 H new ATOM 376 N ALA A 25 1.200 -6.206 -1.655 1.00 0.00 N ATOM 377 CA ALA A 25 2.556 -6.555 -1.115 1.00 0.00 C ATOM 378 C ALA A 25 3.032 -7.957 -1.527 1.00 0.00 C ATOM 379 O ALA A 25 4.100 -8.081 -2.105 1.00 0.00 O ATOM 380 CB ALA A 25 2.528 -6.439 0.413 1.00 0.00 C ATOM 0 H ALA A 25 0.623 -5.688 -0.992 1.00 0.00 H new ATOM 0 HA ALA A 25 3.269 -5.851 -1.545 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.509 -6.691 0.815 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.271 -5.418 0.696 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.784 -7.125 0.816 1.00 0.00 H new ATOM 386 N LYS A 26 2.255 -8.980 -1.235 1.00 0.00 N ATOM 387 CA LYS A 26 2.587 -10.392 -1.575 1.00 0.00 C ATOM 388 C LYS A 26 2.831 -10.552 -3.084 1.00 0.00 C ATOM 389 O LYS A 26 3.721 -11.280 -3.481 1.00 0.00 O ATOM 390 CB LYS A 26 1.423 -11.296 -1.152 1.00 0.00 C ATOM 391 CG LYS A 26 1.157 -11.223 0.357 1.00 0.00 C ATOM 392 CD LYS A 26 2.329 -11.818 1.145 1.00 0.00 C ATOM 393 CE LYS A 26 1.933 -13.157 1.779 1.00 0.00 C ATOM 394 NZ LYS A 26 1.201 -12.927 3.059 1.00 0.00 N ATOM 0 H LYS A 26 1.363 -8.878 -0.751 1.00 0.00 H new ATOM 0 HA LYS A 26 3.498 -10.673 -1.046 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.523 -11.005 -1.693 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.644 -12.326 -1.432 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.002 -10.186 0.654 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.241 -11.763 0.596 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.183 -11.962 0.483 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.642 -11.121 1.922 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.306 -13.722 1.090 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.824 -13.757 1.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.939 -13.842 3.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.812 -12.406 3.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.341 -12.372 2.872 1.00 0.00 H new ATOM 408 N GLN A 27 2.053 -9.874 -3.901 1.00 0.00 N ATOM 409 CA GLN A 27 2.180 -9.929 -5.397 1.00 0.00 C ATOM 410 C GLN A 27 3.563 -9.460 -5.856 1.00 0.00 C ATOM 411 O GLN A 27 4.111 -9.990 -6.804 1.00 0.00 O ATOM 412 CB GLN A 27 1.200 -8.950 -6.054 1.00 0.00 C ATOM 413 CG GLN A 27 -0.222 -9.132 -5.522 1.00 0.00 C ATOM 414 CD GLN A 27 -1.209 -9.313 -6.679 1.00 0.00 C ATOM 415 OE1 GLN A 27 -1.343 -8.456 -7.533 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.921 -10.403 -6.751 1.00 0.00 N ATOM 0 H GLN A 27 1.305 -9.260 -3.577 1.00 0.00 H new ATOM 0 HA GLN A 27 1.990 -10.965 -5.679 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.529 -7.927 -5.871 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.206 -9.098 -7.134 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.262 -10.000 -4.863 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.507 -8.265 -4.925 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.817 -11.128 -6.041 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.582 -10.531 -7.517 1.00 0.00 H new ATOM 425 N TYR A 28 4.094 -8.462 -5.195 1.00 0.00 N ATOM 426 CA TYR A 28 5.415 -7.880 -5.533 1.00 0.00 C ATOM 427 C TYR A 28 6.533 -8.601 -4.766 1.00 0.00 C ATOM 428 O TYR A 28 6.931 -9.677 -5.179 1.00 0.00 O ATOM 429 CB TYR A 28 5.244 -6.389 -5.210 1.00 0.00 C ATOM 430 CG TYR A 28 4.144 -5.791 -6.065 1.00 0.00 C ATOM 431 CD1 TYR A 28 4.189 -5.903 -7.461 1.00 0.00 C ATOM 432 CD2 TYR A 28 3.076 -5.119 -5.463 1.00 0.00 C ATOM 433 CE1 TYR A 28 3.176 -5.348 -8.249 1.00 0.00 C ATOM 434 CE2 TYR A 28 2.065 -4.564 -6.251 1.00 0.00 C ATOM 435 CZ TYR A 28 2.110 -4.674 -7.643 1.00 0.00 C ATOM 436 OH TYR A 28 1.100 -4.117 -8.401 1.00 0.00 O ATOM 0 H TYR A 28 3.639 -8.013 -4.401 1.00 0.00 H new ATOM 0 HA TYR A 28 5.719 -8.001 -6.573 1.00 0.00 H new ATOM 0 HB2 TYR A 28 5.003 -6.263 -4.154 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.181 -5.861 -5.388 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.011 -6.421 -7.931 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.033 -5.029 -4.388 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.216 -5.439 -9.324 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.242 -4.046 -5.781 1.00 0.00 H new ATOM 0 HH TYR A 28 0.445 -3.691 -7.810 1.00 0.00 H new ATOM 446 N ARG A 29 7.034 -8.046 -3.684 1.00 0.00 N ATOM 447 CA ARG A 29 8.118 -8.688 -2.884 1.00 0.00 C ATOM 448 C ARG A 29 8.230 -8.070 -1.482 1.00 0.00 C ATOM 449 O ARG A 29 9.306 -7.774 -0.989 1.00 0.00 O ATOM 450 CB ARG A 29 9.438 -8.651 -3.667 1.00 0.00 C ATOM 451 CG ARG A 29 9.897 -7.211 -3.930 1.00 0.00 C ATOM 452 CD ARG A 29 10.053 -6.968 -5.434 1.00 0.00 C ATOM 453 NE ARG A 29 9.089 -5.916 -5.873 1.00 0.00 N ATOM 454 CZ ARG A 29 9.513 -4.723 -6.197 1.00 0.00 C ATOM 455 NH1 ARG A 29 9.884 -3.889 -5.261 1.00 0.00 N ATOM 456 NH2 ARG A 29 9.565 -4.374 -7.457 1.00 0.00 N ATOM 0 H ARG A 29 6.723 -7.147 -3.316 1.00 0.00 H new ATOM 0 HA ARG A 29 7.866 -9.736 -2.721 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.208 -9.183 -3.109 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.314 -9.173 -4.616 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.173 -6.510 -3.515 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.845 -7.027 -3.425 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.073 -6.657 -5.659 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.873 -7.892 -5.983 1.00 0.00 H new ATOM 0 HE ARG A 29 8.093 -6.130 -5.920 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.842 -4.170 -4.281 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.215 -2.957 -5.510 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.275 -5.032 -8.181 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.895 -3.444 -7.715 1.00 0.00 H new ATOM 470 N VAL A 30 7.101 -7.893 -0.843 1.00 0.00 N ATOM 471 CA VAL A 30 7.047 -7.315 0.531 1.00 0.00 C ATOM 472 C VAL A 30 6.057 -8.177 1.339 1.00 0.00 C ATOM 473 O VAL A 30 5.129 -7.709 1.967 1.00 0.00 O ATOM 474 CB VAL A 30 6.708 -5.809 0.468 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.380 -5.103 -0.709 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.221 -5.537 0.301 1.00 0.00 C ATOM 0 H VAL A 30 6.189 -8.133 -1.231 1.00 0.00 H new ATOM 0 HA VAL A 30 8.010 -7.348 1.041 1.00 0.00 H new ATOM 0 HB VAL A 30 7.071 -5.429 1.423 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.107 -4.048 -0.704 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.462 -5.198 -0.621 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.051 -5.559 -1.643 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.050 -4.461 0.264 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.869 -5.993 -0.625 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.676 -5.962 1.144 1.00 0.00 H new ATOM 486 N SER A 31 6.284 -9.471 1.294 1.00 0.00 N ATOM 487 CA SER A 31 5.460 -10.516 1.986 1.00 0.00 C ATOM 488 C SER A 31 5.062 -10.136 3.425 1.00 0.00 C ATOM 489 O SER A 31 3.973 -10.466 3.863 1.00 0.00 O ATOM 490 CB SER A 31 6.236 -11.839 1.940 1.00 0.00 C ATOM 491 OG SER A 31 5.491 -12.886 2.556 1.00 0.00 O ATOM 0 H SER A 31 7.063 -9.867 0.768 1.00 0.00 H new ATOM 0 HA SER A 31 4.511 -10.613 1.459 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.453 -12.102 0.905 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.194 -11.722 2.447 1.00 0.00 H new ATOM 0 HG SER A 31 6.003 -13.720 2.514 1.00 0.00 H new ATOM 497 N ASP A 32 5.932 -9.452 4.129 1.00 0.00 N ATOM 498 CA ASP A 32 5.662 -9.018 5.539 1.00 0.00 C ATOM 499 C ASP A 32 6.555 -7.851 5.974 1.00 0.00 C ATOM 500 O ASP A 32 6.080 -6.931 6.616 1.00 0.00 O ATOM 501 CB ASP A 32 5.856 -10.178 6.516 1.00 0.00 C ATOM 502 CG ASP A 32 4.586 -10.365 7.355 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.377 -9.571 8.258 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.844 -11.294 7.083 1.00 0.00 O ATOM 0 H ASP A 32 6.845 -9.168 3.775 1.00 0.00 H new ATOM 0 HA ASP A 32 4.625 -8.684 5.559 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.080 -11.094 5.969 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.707 -9.979 7.167 1.00 0.00 H new ATOM 509 N LYS A 33 7.819 -7.911 5.622 1.00 0.00 N ATOM 510 CA LYS A 33 8.852 -6.877 5.947 1.00 0.00 C ATOM 511 C LYS A 33 8.298 -5.455 5.785 1.00 0.00 C ATOM 512 O LYS A 33 8.327 -4.685 6.729 1.00 0.00 O ATOM 513 CB LYS A 33 10.035 -7.077 5.000 1.00 0.00 C ATOM 514 CG LYS A 33 10.740 -8.413 5.269 1.00 0.00 C ATOM 515 CD LYS A 33 10.618 -9.319 4.038 1.00 0.00 C ATOM 516 CE LYS A 33 11.990 -9.503 3.377 1.00 0.00 C ATOM 517 NZ LYS A 33 12.785 -10.534 4.107 1.00 0.00 N ATOM 0 H LYS A 33 8.197 -8.692 5.085 1.00 0.00 H new ATOM 0 HA LYS A 33 9.158 -6.993 6.987 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.687 -7.048 3.967 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.744 -6.258 5.121 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.791 -8.240 5.503 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.297 -8.901 6.137 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.214 -10.288 4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.918 -8.883 3.325 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.862 -9.802 2.337 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.529 -8.555 3.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.711 -10.647 3.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.922 -10.233 5.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.277 -11.441 4.090 1.00 0.00 H new ATOM 531 N THR A 34 7.796 -5.124 4.616 1.00 0.00 N ATOM 532 CA THR A 34 7.223 -3.765 4.366 1.00 0.00 C ATOM 533 C THR A 34 5.745 -3.742 4.778 1.00 0.00 C ATOM 534 O THR A 34 5.230 -2.663 4.981 1.00 0.00 O ATOM 535 CB THR A 34 7.406 -3.349 2.895 1.00 0.00 C ATOM 536 OG1 THR A 34 8.229 -2.193 2.839 1.00 0.00 O ATOM 537 CG2 THR A 34 6.077 -3.053 2.180 1.00 0.00 C ATOM 0 H THR A 34 7.760 -5.751 3.813 1.00 0.00 H new ATOM 0 HA THR A 34 7.762 -3.037 4.973 1.00 0.00 H new ATOM 0 HB THR A 34 7.867 -4.191 2.379 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.735 -2.192 2.000 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.275 -2.766 1.147 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.450 -3.944 2.194 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.563 -2.239 2.691 1.00 0.00 H new ATOM 545 N VAL A 35 5.073 -4.869 4.901 1.00 0.00 N ATOM 546 CA VAL A 35 3.636 -4.886 5.300 1.00 0.00 C ATOM 547 C VAL A 35 3.534 -4.105 6.609 1.00 0.00 C ATOM 548 O VAL A 35 3.041 -3.003 6.585 1.00 0.00 O ATOM 549 CB VAL A 35 3.145 -6.337 5.427 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.639 -6.393 5.652 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.404 -7.055 4.112 1.00 0.00 C ATOM 0 H VAL A 35 5.475 -5.792 4.737 1.00 0.00 H new ATOM 0 HA VAL A 35 2.995 -4.418 4.553 1.00 0.00 H new ATOM 0 HB VAL A 35 3.669 -6.794 6.267 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.322 -7.432 5.738 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.388 -5.860 6.569 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.128 -5.926 4.810 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.060 -8.087 4.187 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.865 -6.551 3.310 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.472 -7.043 3.895 1.00 0.00 H new ATOM 561 N GLU A 36 3.989 -4.624 7.722 1.00 0.00 N ATOM 562 CA GLU A 36 3.897 -3.846 9.005 1.00 0.00 C ATOM 563 C GLU A 36 4.555 -2.456 8.842 1.00 0.00 C ATOM 564 O GLU A 36 3.974 -1.456 9.223 1.00 0.00 O ATOM 565 CB GLU A 36 4.546 -4.635 10.151 1.00 0.00 C ATOM 566 CG GLU A 36 4.239 -3.962 11.496 1.00 0.00 C ATOM 567 CD GLU A 36 4.997 -4.650 12.640 1.00 0.00 C ATOM 568 OE1 GLU A 36 6.155 -4.320 12.844 1.00 0.00 O ATOM 569 OE2 GLU A 36 4.408 -5.492 13.298 1.00 0.00 O ATOM 0 H GLU A 36 4.418 -5.546 7.802 1.00 0.00 H new ATOM 0 HA GLU A 36 2.846 -3.693 9.250 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.173 -5.659 10.155 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.624 -4.689 10.000 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.517 -2.909 11.452 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.167 -4.001 11.690 1.00 0.00 H new ATOM 576 N LYS A 37 5.743 -2.415 8.278 1.00 0.00 N ATOM 577 CA LYS A 37 6.536 -1.160 8.032 1.00 0.00 C ATOM 578 C LYS A 37 5.742 -0.050 7.319 1.00 0.00 C ATOM 579 O LYS A 37 5.624 1.062 7.804 1.00 0.00 O ATOM 580 CB LYS A 37 7.717 -1.520 7.120 1.00 0.00 C ATOM 581 CG LYS A 37 8.766 -0.407 7.138 1.00 0.00 C ATOM 582 CD LYS A 37 9.800 -0.638 6.032 1.00 0.00 C ATOM 583 CE LYS A 37 11.161 -0.101 6.490 1.00 0.00 C ATOM 584 NZ LYS A 37 11.821 -1.074 7.413 1.00 0.00 N ATOM 0 H LYS A 37 6.223 -3.256 7.959 1.00 0.00 H new ATOM 0 HA LYS A 37 6.835 -0.780 9.009 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.166 -2.457 7.450 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.363 -1.678 6.101 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.283 0.560 6.998 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.261 -0.379 8.109 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.874 -1.701 5.804 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.488 -0.136 5.116 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.798 0.078 5.624 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.030 0.857 6.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.513 -0.574 8.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.103 -1.520 8.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.307 -1.806 6.856 1.00 0.00 H new ATOM 598 N VAL A 38 5.231 -0.380 6.163 1.00 0.00 N ATOM 599 CA VAL A 38 4.444 0.548 5.297 1.00 0.00 C ATOM 600 C VAL A 38 2.950 0.540 5.646 1.00 0.00 C ATOM 601 O VAL A 38 2.339 1.593 5.578 1.00 0.00 O ATOM 602 CB VAL A 38 4.706 0.109 3.847 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.901 0.910 2.831 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.187 0.273 3.497 1.00 0.00 C ATOM 0 H VAL A 38 5.335 -1.312 5.762 1.00 0.00 H new ATOM 0 HA VAL A 38 4.757 1.581 5.451 1.00 0.00 H new ATOM 0 HB VAL A 38 4.400 -0.936 3.793 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.128 0.555 1.826 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.837 0.784 3.029 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.162 1.965 2.911 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.355 -0.042 2.467 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.473 1.319 3.607 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.789 -0.341 4.167 1.00 0.00 H new ATOM 614 N MET A 39 2.371 -0.589 6.006 1.00 0.00 N ATOM 615 CA MET A 39 0.911 -0.639 6.350 1.00 0.00 C ATOM 616 C MET A 39 0.653 0.201 7.598 1.00 0.00 C ATOM 617 O MET A 39 -0.318 0.935 7.637 1.00 0.00 O ATOM 618 CB MET A 39 0.393 -2.060 6.607 1.00 0.00 C ATOM 619 CG MET A 39 0.646 -3.026 5.440 1.00 0.00 C ATOM 620 SD MET A 39 -0.840 -3.182 4.417 1.00 0.00 S ATOM 621 CE MET A 39 -0.075 -4.131 3.079 1.00 0.00 C ATOM 0 H MET A 39 2.855 -1.484 6.076 1.00 0.00 H new ATOM 0 HA MET A 39 0.377 -0.247 5.484 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.869 -2.455 7.504 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.678 -2.017 6.807 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.476 -2.664 4.834 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.935 -4.004 5.825 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.520 -3.842 2.127 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.996 -3.929 3.055 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.239 -5.195 3.248 1.00 0.00 H new ATOM 631 N ALA A 40 1.516 0.097 8.587 1.00 0.00 N ATOM 632 CA ALA A 40 1.372 0.881 9.852 1.00 0.00 C ATOM 633 C ALA A 40 1.250 2.378 9.533 1.00 0.00 C ATOM 634 O ALA A 40 0.588 3.076 10.273 1.00 0.00 O ATOM 635 CB ALA A 40 2.591 0.669 10.754 1.00 0.00 C ATOM 0 H ALA A 40 2.332 -0.515 8.565 1.00 0.00 H new ATOM 0 HA ALA A 40 0.474 0.536 10.365 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.470 1.247 11.670 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.681 -0.389 11.001 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.490 0.998 10.234 1.00 0.00 H new ATOM 641 N VAL A 41 1.862 2.850 8.465 1.00 0.00 N ATOM 642 CA VAL A 41 1.806 4.284 8.060 1.00 0.00 C ATOM 643 C VAL A 41 0.538 4.519 7.216 1.00 0.00 C ATOM 644 O VAL A 41 -0.125 5.520 7.403 1.00 0.00 O ATOM 645 CB VAL A 41 3.137 4.600 7.346 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.974 5.008 5.882 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.883 5.696 8.113 1.00 0.00 C ATOM 0 H VAL A 41 2.418 2.269 7.838 1.00 0.00 H new ATOM 0 HA VAL A 41 1.718 4.972 8.901 1.00 0.00 H new ATOM 0 HB VAL A 41 3.711 3.674 7.339 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.954 5.214 5.450 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.497 4.199 5.330 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.355 5.903 5.821 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.823 5.918 7.608 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.269 6.596 8.150 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.088 5.355 9.128 1.00 0.00 H new ATOM 657 N VAL A 42 0.178 3.632 6.313 1.00 0.00 N ATOM 658 CA VAL A 42 -1.057 3.830 5.483 1.00 0.00 C ATOM 659 C VAL A 42 -2.277 3.874 6.416 1.00 0.00 C ATOM 660 O VAL A 42 -3.140 4.717 6.243 1.00 0.00 O ATOM 661 CB VAL A 42 -1.193 2.712 4.436 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.451 2.913 3.585 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.021 2.729 3.502 1.00 0.00 C ATOM 0 H VAL A 42 0.692 2.773 6.115 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.989 4.772 4.939 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.258 1.762 4.966 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.526 2.110 2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.331 2.901 4.228 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.392 3.871 3.069 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.079 1.936 2.761 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.077 3.693 2.996 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.929 2.571 4.083 1.00 0.00 H new ATOM 673 N ARG A 43 -2.334 2.984 7.385 1.00 0.00 N ATOM 674 CA ARG A 43 -3.458 2.931 8.353 1.00 0.00 C ATOM 675 C ARG A 43 -3.326 4.010 9.445 1.00 0.00 C ATOM 676 O ARG A 43 -4.326 4.399 10.019 1.00 0.00 O ATOM 677 CB ARG A 43 -3.558 1.525 8.956 1.00 0.00 C ATOM 678 CG ARG A 43 -2.323 1.168 9.799 1.00 0.00 C ATOM 679 CD ARG A 43 -2.662 1.187 11.291 1.00 0.00 C ATOM 680 NE ARG A 43 -1.504 0.645 12.065 1.00 0.00 N ATOM 681 CZ ARG A 43 -1.016 1.307 13.080 1.00 0.00 C ATOM 682 NH1 ARG A 43 -0.205 2.313 12.871 1.00 0.00 N ATOM 683 NH2 ARG A 43 -1.347 0.955 14.298 1.00 0.00 N ATOM 0 H ARG A 43 -1.619 2.274 7.540 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.383 3.146 7.818 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.451 1.460 9.577 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.673 0.795 8.155 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.957 0.181 9.517 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.520 1.876 9.594 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.885 2.204 11.612 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.554 0.589 11.481 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.091 -0.249 11.799 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.044 2.578 11.918 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.178 2.832 13.661 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.981 0.170 14.448 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -0.971 1.466 15.097 1.00 0.00 H new ATOM 697 N GLU A 44 -2.130 4.487 9.714 1.00 0.00 N ATOM 698 CA GLU A 44 -1.896 5.546 10.745 1.00 0.00 C ATOM 699 C GLU A 44 -2.508 6.834 10.187 1.00 0.00 C ATOM 700 O GLU A 44 -3.242 7.532 10.864 1.00 0.00 O ATOM 701 CB GLU A 44 -0.382 5.664 11.014 1.00 0.00 C ATOM 702 CG GLU A 44 0.116 7.103 11.224 1.00 0.00 C ATOM 703 CD GLU A 44 -0.269 7.669 12.602 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.206 7.142 13.596 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.031 8.623 12.638 1.00 0.00 O ATOM 0 H GLU A 44 -1.281 4.173 9.244 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.360 5.317 11.704 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.135 5.075 11.897 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.159 5.224 10.176 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.200 7.127 11.116 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.297 7.743 10.444 1.00 0.00 H new ATOM 712 N HIS A 45 -2.199 7.118 8.947 1.00 0.00 N ATOM 713 CA HIS A 45 -2.704 8.322 8.236 1.00 0.00 C ATOM 714 C HIS A 45 -4.091 8.054 7.625 1.00 0.00 C ATOM 715 O HIS A 45 -4.781 8.988 7.263 1.00 0.00 O ATOM 716 CB HIS A 45 -1.653 8.641 7.177 1.00 0.00 C ATOM 717 CG HIS A 45 -0.338 8.886 7.877 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.123 9.949 8.740 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.839 8.182 7.861 1.00 0.00 C ATOM 720 CE1 HIS A 45 1.138 9.847 9.199 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.772 8.789 8.695 1.00 0.00 N ATOM 0 H HIS A 45 -1.588 6.533 8.377 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.843 9.170 8.907 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.560 7.815 6.472 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.947 9.519 6.602 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.797 10.675 8.983 1.00 0.00 H new ATOM 0 HD2 HIS A 45 1.016 7.286 7.284 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.584 10.542 9.895 1.00 0.00 H new ATOM 729 N ASN A 46 -4.484 6.799 7.518 1.00 0.00 N ATOM 730 CA ASN A 46 -5.802 6.363 6.953 1.00 0.00 C ATOM 731 C ASN A 46 -5.918 6.756 5.477 1.00 0.00 C ATOM 732 O ASN A 46 -6.903 7.309 5.010 1.00 0.00 O ATOM 733 CB ASN A 46 -6.929 6.973 7.780 1.00 0.00 C ATOM 734 CG ASN A 46 -8.260 6.260 7.509 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.366 5.056 7.645 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.302 6.952 7.128 1.00 0.00 N ATOM 0 H ASN A 46 -3.903 6.017 7.820 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.876 5.277 7.004 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.685 6.904 8.840 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.026 8.033 7.543 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.189 6.481 6.949 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.228 7.962 7.010 1.00 0.00 H new ATOM 743 N TYR A 47 -4.880 6.448 4.754 1.00 0.00 N ATOM 744 CA TYR A 47 -4.814 6.748 3.295 1.00 0.00 C ATOM 745 C TYR A 47 -5.423 5.589 2.491 1.00 0.00 C ATOM 746 O TYR A 47 -5.071 4.437 2.685 1.00 0.00 O ATOM 747 CB TYR A 47 -3.353 6.981 2.907 1.00 0.00 C ATOM 748 CG TYR A 47 -3.238 7.320 1.440 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.940 8.407 0.909 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.427 6.536 0.616 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.828 8.711 -0.452 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.313 6.838 -0.745 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.016 7.924 -1.278 1.00 0.00 C ATOM 754 OH TYR A 47 -2.905 8.225 -2.620 1.00 0.00 O ATOM 0 H TYR A 47 -4.049 5.987 5.124 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.389 7.646 3.070 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.937 7.791 3.506 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.767 6.089 3.126 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.567 9.010 1.548 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.888 5.697 1.030 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.367 9.551 -0.865 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.684 6.235 -1.383 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.303 7.583 -3.051 1.00 0.00 H new