USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 490 hydrogens (7 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 NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 11 ABA H : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD Set 1.1: A 31 HIS :FLIP no HD1:sc= -1.9! F(o=-7.8,f=-3.4!) USER MOD Set 1.2: A 38 SER OG : rot 157:sc= -1.51! USER MOD Single : A 1 LYS N :NH3+ 168:sc= -1.87 (180deg=-1.92!) USER MOD Single : A 1 LYS NZ :NH3+ 169:sc=-0.00206 (180deg=-0.175) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.382 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 80:sc= 0.0976 USER MOD Single : A 25 THR OG1 : rot -97:sc= -0.185! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.457 X(o=-0.46,f=-0.46) USER MOD Single : A 40 LYS NZ :NH3+ 155:sc= -0.467 (180deg=-1.51!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.0213 K(o=-0.021,f=-1.7!) USER MOD Single : A 46 THR OG1 : rot 77:sc= 0.616 USER MOD Single : A 47 LYS NZ :NH3+ 167:sc= -0.291 (180deg=-0.873) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 163:sc= -0.195 (180deg=-0.775) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -146:sc= -0.152 (180deg=-0.843) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -158:sc= -1.04 (180deg=-1.6) USER MOD Single : A 57 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0302) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.283 -3.246 -10.373 1.00 0.00 N ATOM 2 CA LYS A 1 -9.685 -3.382 -10.844 1.00 0.00 C ATOM 3 C LYS A 1 -10.634 -2.678 -9.881 1.00 0.00 C ATOM 4 O LYS A 1 -10.215 -2.135 -8.878 1.00 0.00 O ATOM 5 CB LYS A 1 -10.081 -4.869 -10.924 1.00 0.00 C ATOM 6 CG LYS A 1 -9.468 -5.631 -9.744 1.00 0.00 C ATOM 7 CD LYS A 1 -8.204 -6.355 -10.217 1.00 0.00 C ATOM 8 CE LYS A 1 -7.473 -6.938 -9.006 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.310 -7.974 -8.339 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.671 -3.891 -10.913 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.963 -2.266 -10.513 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.232 -3.486 -9.362 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.756 -2.928 -11.833 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.166 -4.968 -10.909 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.735 -5.297 -11.865 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.226 -4.941 -8.936 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.186 -6.348 -9.346 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.466 -7.150 -10.916 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.553 -5.663 -10.751 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.526 -7.375 -9.322 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.237 -6.143 -8.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.735 -8.488 -7.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.111 -7.517 -7.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.669 -8.642 -9.051 1.00 0.00 H new ATOM 25 N TYR A 2 -11.899 -2.700 -10.205 1.00 0.00 N ATOM 26 CA TYR A 2 -12.888 -2.036 -9.320 1.00 0.00 C ATOM 27 C TYR A 2 -14.239 -2.742 -9.382 1.00 0.00 C ATOM 28 O TYR A 2 -15.264 -2.107 -9.563 1.00 0.00 O ATOM 29 CB TYR A 2 -13.074 -0.599 -9.805 1.00 0.00 C ATOM 30 CG TYR A 2 -11.746 0.151 -9.705 1.00 0.00 C ATOM 31 CD1 TYR A 2 -11.327 0.672 -8.500 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.955 0.327 -10.823 1.00 0.00 C ATOM 33 CE1 TYR A 2 -10.135 1.362 -8.412 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.762 1.016 -10.735 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.343 1.539 -9.528 1.00 0.00 C ATOM 36 OH TYR A 2 -8.150 2.227 -9.440 1.00 0.00 O ATOM 0 H TYR A 2 -12.284 -3.146 -11.038 1.00 0.00 H new ATOM 0 HA TYR A 2 -12.522 -2.069 -8.294 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.429 -0.595 -10.836 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.833 -0.097 -9.205 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.936 0.539 -7.618 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.272 -0.077 -11.773 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.819 1.767 -7.462 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.152 1.147 -11.617 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.723 2.255 -10.321 1.00 0.00 H new ATOM 46 N ILE A 3 -14.211 -4.042 -9.234 1.00 0.00 N ATOM 47 CA ILE A 3 -15.476 -4.826 -9.277 1.00 0.00 C ATOM 48 C ILE A 3 -15.741 -5.479 -7.926 1.00 0.00 C ATOM 49 O ILE A 3 -15.037 -6.390 -7.535 1.00 0.00 O ATOM 50 CB ILE A 3 -15.321 -5.925 -10.330 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.646 -5.356 -11.572 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.719 -6.429 -10.723 1.00 0.00 C ATOM 53 CD1 ILE A 3 -14.744 -6.376 -12.708 1.00 0.00 C ATOM 0 H ILE A 3 -13.365 -4.592 -9.085 1.00 0.00 H new ATOM 0 HA ILE A 3 -16.306 -4.163 -9.520 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.718 -6.737 -9.924 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -15.124 -4.421 -11.864 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.601 -5.128 -11.361 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -16.625 -7.214 -11.474 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -17.223 -6.828 -9.842 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -17.302 -5.604 -11.132 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -14.263 -5.975 -13.600 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -14.247 -7.300 -12.412 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -15.793 -6.582 -12.923 1.00 0.00 H new ATOM 65 N CYS A 4 -16.750 -5.013 -7.225 1.00 0.00 N ATOM 66 CA CYS A 4 -17.032 -5.628 -5.904 1.00 0.00 C ATOM 67 C CYS A 4 -17.216 -7.128 -6.040 1.00 0.00 C ATOM 68 O CYS A 4 -18.163 -7.593 -6.646 1.00 0.00 O ATOM 69 CB CYS A 4 -18.313 -5.036 -5.299 1.00 0.00 C ATOM 70 SG CYS A 4 -18.936 -5.845 -3.807 1.00 0.00 S ATOM 0 H CYS A 4 -17.370 -4.254 -7.507 1.00 0.00 H new ATOM 0 HA CYS A 4 -16.182 -5.419 -5.254 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -18.130 -3.986 -5.069 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -19.096 -5.065 -6.057 1.00 0.00 H new ATOM 75 N GLU A 5 -16.308 -7.857 -5.473 1.00 0.00 N ATOM 76 CA GLU A 5 -16.398 -9.330 -5.549 1.00 0.00 C ATOM 77 C GLU A 5 -17.680 -9.848 -4.896 1.00 0.00 C ATOM 78 O GLU A 5 -18.077 -10.975 -5.119 1.00 0.00 O ATOM 79 CB GLU A 5 -15.192 -9.927 -4.807 1.00 0.00 C ATOM 80 CG GLU A 5 -13.905 -9.545 -5.544 1.00 0.00 C ATOM 81 CD GLU A 5 -13.875 -10.241 -6.906 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.783 -11.458 -6.891 1.00 0.00 O ATOM 83 OE2 GLU A 5 -13.945 -9.518 -7.886 1.00 0.00 O ATOM 0 H GLU A 5 -15.505 -7.495 -4.959 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.406 -9.624 -6.598 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.161 -9.557 -3.782 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.285 -11.012 -4.752 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.854 -8.464 -5.674 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.035 -9.836 -4.955 1.00 0.00 H new ATOM 90 N GLU A 6 -18.307 -9.018 -4.102 1.00 0.00 N ATOM 91 CA GLU A 6 -19.551 -9.454 -3.439 1.00 0.00 C ATOM 92 C GLU A 6 -20.771 -9.186 -4.319 1.00 0.00 C ATOM 93 O GLU A 6 -21.411 -10.106 -4.789 1.00 0.00 O ATOM 94 CB GLU A 6 -19.696 -8.672 -2.126 1.00 0.00 C ATOM 95 CG GLU A 6 -20.573 -9.470 -1.163 1.00 0.00 C ATOM 96 CD GLU A 6 -19.777 -10.660 -0.623 1.00 0.00 C ATOM 97 OE1 GLU A 6 -18.842 -10.394 0.115 1.00 0.00 O ATOM 98 OE2 GLU A 6 -20.147 -11.766 -0.979 1.00 0.00 O ATOM 0 H GLU A 6 -18.007 -8.066 -3.891 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.496 -10.527 -3.253 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.716 -8.495 -1.683 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.140 -7.695 -2.317 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -20.902 -8.834 -0.341 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.470 -9.820 -1.674 1.00 0.00 H new ATOM 105 N CYS A 7 -21.072 -7.932 -4.526 1.00 0.00 N ATOM 106 CA CYS A 7 -22.247 -7.599 -5.373 1.00 0.00 C ATOM 107 C CYS A 7 -21.903 -7.745 -6.845 1.00 0.00 C ATOM 108 O CYS A 7 -22.618 -8.380 -7.595 1.00 0.00 O ATOM 109 CB CYS A 7 -22.644 -6.138 -5.129 1.00 0.00 C ATOM 110 SG CYS A 7 -22.701 -5.557 -3.436 1.00 0.00 S ATOM 0 H CYS A 7 -20.560 -7.134 -4.149 1.00 0.00 H new ATOM 0 HA CYS A 7 -23.060 -8.277 -5.115 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.945 -5.506 -5.676 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.628 -5.981 -5.570 1.00 0.00 H new ATOM 115 N GLY A 8 -20.805 -7.144 -7.224 1.00 0.00 N ATOM 116 CA GLY A 8 -20.367 -7.215 -8.645 1.00 0.00 C ATOM 117 C GLY A 8 -20.480 -5.833 -9.293 1.00 0.00 C ATOM 118 O GLY A 8 -20.426 -5.704 -10.499 1.00 0.00 O ATOM 0 H GLY A 8 -20.194 -6.607 -6.608 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -19.338 -7.569 -8.700 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.981 -7.933 -9.189 1.00 0.00 H new ATOM 122 N ILE A 9 -20.636 -4.822 -8.471 1.00 0.00 N ATOM 123 CA ILE A 9 -20.753 -3.453 -9.021 1.00 0.00 C ATOM 124 C ILE A 9 -19.527 -3.113 -9.864 1.00 0.00 C ATOM 125 O ILE A 9 -18.411 -3.246 -9.412 1.00 0.00 O ATOM 126 CB ILE A 9 -20.873 -2.455 -7.852 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.465 -1.137 -8.353 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.471 -2.161 -7.278 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.945 -1.328 -8.724 1.00 0.00 C ATOM 0 H ILE A 9 -20.686 -4.893 -7.455 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.637 -3.393 -9.656 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.516 -2.889 -7.086 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -21.371 -0.371 -7.583 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.907 -0.786 -9.221 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.557 -1.455 -6.452 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -19.023 -3.088 -6.919 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.841 -1.732 -8.057 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -23.356 -0.383 -9.079 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -23.029 -2.079 -9.510 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -23.501 -1.658 -7.846 1.00 0.00 H new ATOM 141 N ARG A 10 -19.759 -2.690 -11.079 1.00 0.00 N ATOM 142 CA ARG A 10 -18.616 -2.338 -11.963 1.00 0.00 C ATOM 143 C ARG A 10 -18.432 -0.827 -12.046 1.00 0.00 C ATOM 144 O ARG A 10 -19.191 -0.147 -12.709 1.00 0.00 O ATOM 145 CB ARG A 10 -18.920 -2.877 -13.373 1.00 0.00 C ATOM 146 CG ARG A 10 -17.674 -2.735 -14.262 1.00 0.00 C ATOM 147 CD ARG A 10 -17.722 -3.790 -15.370 1.00 0.00 C ATOM 148 NE ARG A 10 -18.935 -3.565 -16.205 1.00 0.00 N ATOM 149 CZ ARG A 10 -19.593 -4.592 -16.668 1.00 0.00 C ATOM 150 NH1 ARG A 10 -19.183 -5.161 -17.769 1.00 0.00 N ATOM 151 NH2 ARG A 10 -20.639 -5.018 -16.013 1.00 0.00 N ATOM 0 H ARG A 10 -20.684 -2.575 -11.492 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.703 -2.775 -11.557 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -19.220 -3.923 -13.316 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.755 -2.329 -13.810 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.635 -1.736 -14.696 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.771 -2.859 -13.665 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.825 -3.729 -15.986 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.744 -4.790 -14.937 1.00 0.00 H new ATOM 0 HE ARG A 10 -19.248 -2.617 -16.413 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -18.360 -4.802 -18.253 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -19.685 -5.965 -18.145 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -20.929 -4.549 -15.155 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -21.166 -5.820 -16.360 1.00 0.00 H new HETATM 165 N ABA A 11 -17.426 -0.331 -11.362 1.00 0.00 N HETATM 166 CA ABA A 11 -17.164 1.138 -11.382 1.00 0.00 C HETATM 167 C ABA A 11 -15.740 1.415 -11.852 1.00 0.00 C HETATM 168 O ABA A 11 -14.796 1.257 -11.107 1.00 0.00 O HETATM 169 CB ABA A 11 -17.327 1.691 -9.959 1.00 0.00 C HETATM 170 CG ABA A 11 -18.694 1.287 -9.397 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.770 0.200 -9.371 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -19.482 1.691 -10.032 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.803 1.682 -8.387 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -17.234 2.777 -9.968 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -16.533 1.309 -9.318 1.00 0.00 H new HETATM 0 HA ABA A 11 -17.868 1.616 -12.064 1.00 0.00 H new ATOM 178 N LYS A 12 -15.618 1.834 -13.079 1.00 0.00 N ATOM 179 CA LYS A 12 -14.272 2.127 -13.627 1.00 0.00 C ATOM 180 C LYS A 12 -13.579 3.278 -12.892 1.00 0.00 C ATOM 181 O LYS A 12 -12.559 3.761 -13.344 1.00 0.00 O ATOM 182 CB LYS A 12 -14.434 2.523 -15.103 1.00 0.00 C ATOM 183 CG LYS A 12 -14.867 1.296 -15.911 1.00 0.00 C ATOM 184 CD LYS A 12 -14.771 1.620 -17.405 1.00 0.00 C ATOM 185 CE LYS A 12 -15.169 0.383 -18.214 1.00 0.00 C ATOM 186 NZ LYS A 12 -14.638 0.475 -19.604 1.00 0.00 N ATOM 0 H LYS A 12 -16.394 1.985 -13.724 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.656 1.236 -13.505 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -15.175 3.316 -15.199 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.494 2.916 -15.491 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.232 0.444 -15.670 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.888 1.016 -15.652 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.425 2.456 -17.651 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.756 1.924 -17.659 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.784 -0.515 -17.730 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -16.255 0.291 -18.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.917 -0.372 -20.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.025 1.321 -20.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.600 0.540 -19.576 1.00 0.00 H new ATOM 200 N LYS A 13 -14.139 3.697 -11.775 1.00 0.00 N ATOM 201 CA LYS A 13 -13.507 4.819 -11.012 1.00 0.00 C ATOM 202 C LYS A 13 -13.394 4.474 -9.501 1.00 0.00 C ATOM 203 O LYS A 13 -14.271 3.833 -8.957 1.00 0.00 O ATOM 204 CB LYS A 13 -14.409 6.054 -11.166 1.00 0.00 C ATOM 205 CG LYS A 13 -14.234 6.628 -12.573 1.00 0.00 C ATOM 206 CD LYS A 13 -15.093 7.887 -12.713 1.00 0.00 C ATOM 207 CE LYS A 13 -15.125 8.311 -14.183 1.00 0.00 C ATOM 208 NZ LYS A 13 -15.306 9.786 -14.297 1.00 0.00 N ATOM 0 H LYS A 13 -14.992 3.315 -11.367 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.504 4.999 -11.400 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -15.451 5.782 -10.998 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -14.150 6.804 -10.419 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.186 6.866 -12.754 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.526 5.889 -13.319 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -16.104 7.694 -12.355 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.686 8.690 -12.099 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.198 8.013 -14.674 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.937 7.798 -14.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.326 10.057 -15.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.202 10.062 -13.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.517 10.270 -13.823 1.00 0.00 H new ATOM 222 N PRO A 14 -12.306 4.907 -8.838 1.00 0.00 N ATOM 223 CA PRO A 14 -12.122 4.625 -7.405 1.00 0.00 C ATOM 224 C PRO A 14 -13.225 5.252 -6.559 1.00 0.00 C ATOM 225 O PRO A 14 -14.034 4.556 -5.992 1.00 0.00 O ATOM 226 CB PRO A 14 -10.774 5.279 -7.039 1.00 0.00 C ATOM 227 CG PRO A 14 -10.281 6.058 -8.289 1.00 0.00 C ATOM 228 CD PRO A 14 -11.205 5.678 -9.455 1.00 0.00 C ATOM 0 HA PRO A 14 -12.149 3.552 -7.215 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.892 5.952 -6.189 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -10.047 4.521 -6.747 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -10.311 7.133 -8.109 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.247 5.802 -8.519 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.582 6.565 -9.965 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.676 5.083 -10.200 1.00 0.00 H new ATOM 236 N SER A 15 -13.222 6.566 -6.489 1.00 0.00 N ATOM 237 CA SER A 15 -14.260 7.278 -5.683 1.00 0.00 C ATOM 238 C SER A 15 -15.593 6.535 -5.703 1.00 0.00 C ATOM 239 O SER A 15 -16.265 6.434 -4.695 1.00 0.00 O ATOM 240 CB SER A 15 -14.463 8.676 -6.285 1.00 0.00 C ATOM 241 OG SER A 15 -15.137 8.432 -7.511 1.00 0.00 O ATOM 0 H SER A 15 -12.546 7.171 -6.955 1.00 0.00 H new ATOM 0 HA SER A 15 -13.919 7.336 -4.649 1.00 0.00 H new ATOM 0 HB2 SER A 15 -15.054 9.312 -5.625 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.511 9.182 -6.447 1.00 0.00 H new ATOM 0 HG SER A 15 -15.309 9.283 -7.965 1.00 0.00 H new ATOM 247 N MET A 16 -15.949 6.019 -6.848 1.00 0.00 N ATOM 248 CA MET A 16 -17.232 5.284 -6.938 1.00 0.00 C ATOM 249 C MET A 16 -17.128 3.952 -6.205 1.00 0.00 C ATOM 250 O MET A 16 -17.891 3.680 -5.301 1.00 0.00 O ATOM 251 CB MET A 16 -17.543 5.025 -8.414 1.00 0.00 C ATOM 252 CG MET A 16 -18.114 6.299 -9.036 1.00 0.00 C ATOM 253 SD MET A 16 -19.658 6.943 -8.342 1.00 0.00 S ATOM 254 CE MET A 16 -20.654 6.818 -9.848 1.00 0.00 C ATOM 0 H MET A 16 -15.411 6.076 -7.713 1.00 0.00 H new ATOM 0 HA MET A 16 -18.024 5.877 -6.480 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.638 4.722 -8.941 1.00 0.00 H new ATOM 0 HB3 MET A 16 -18.257 4.207 -8.510 1.00 0.00 H new ATOM 0 HG2 MET A 16 -17.358 7.080 -8.959 1.00 0.00 H new ATOM 0 HG3 MET A 16 -18.273 6.114 -10.098 1.00 0.00 H new ATOM 0 HE1 MET A 16 -21.665 7.170 -9.646 1.00 0.00 H new ATOM 0 HE2 MET A 16 -20.207 7.430 -10.632 1.00 0.00 H new ATOM 0 HE3 MET A 16 -20.690 5.779 -10.175 1.00 0.00 H new ATOM 264 N LEU A 17 -16.182 3.139 -6.607 1.00 0.00 N ATOM 265 CA LEU A 17 -16.028 1.831 -5.932 1.00 0.00 C ATOM 266 C LEU A 17 -15.671 2.079 -4.472 1.00 0.00 C ATOM 267 O LEU A 17 -16.355 1.641 -3.575 1.00 0.00 O ATOM 268 CB LEU A 17 -14.875 1.070 -6.614 1.00 0.00 C ATOM 269 CG LEU A 17 -14.962 -0.459 -6.334 1.00 0.00 C ATOM 270 CD1 LEU A 17 -15.002 -0.720 -4.822 1.00 0.00 C ATOM 271 CD2 LEU A 17 -16.213 -1.067 -7.003 1.00 0.00 C ATOM 0 H LEU A 17 -15.523 3.328 -7.362 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.949 1.252 -5.995 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.905 1.247 -7.689 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.920 1.454 -6.254 1.00 0.00 H new ATOM 0 HG LEU A 17 -14.076 -0.934 -6.756 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -15.063 -1.793 -4.639 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -14.097 -0.324 -4.360 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.874 -0.229 -4.391 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.254 -2.136 -6.794 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.107 -0.586 -6.607 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.162 -0.909 -8.080 1.00 0.00 H new ATOM 283 N LYS A 18 -14.593 2.796 -4.279 1.00 0.00 N ATOM 284 CA LYS A 18 -14.132 3.115 -2.901 1.00 0.00 C ATOM 285 C LYS A 18 -15.318 3.345 -1.963 1.00 0.00 C ATOM 286 O LYS A 18 -15.366 2.812 -0.874 1.00 0.00 O ATOM 287 CB LYS A 18 -13.297 4.404 -2.977 1.00 0.00 C ATOM 288 CG LYS A 18 -12.564 4.625 -1.650 1.00 0.00 C ATOM 289 CD LYS A 18 -11.221 3.892 -1.691 1.00 0.00 C ATOM 290 CE LYS A 18 -10.161 4.819 -2.294 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.981 4.033 -2.749 1.00 0.00 N ATOM 0 H LYS A 18 -14.010 3.175 -5.025 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.548 2.281 -2.511 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.578 4.335 -3.793 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.943 5.255 -3.192 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.406 5.690 -1.481 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.168 4.257 -0.821 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.927 3.589 -0.686 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.307 2.983 -2.286 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.585 5.369 -3.134 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.851 5.557 -1.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.271 4.676 -3.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.567 3.528 -1.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.279 3.346 -3.470 1.00 0.00 H new ATOM 305 N LYS A 19 -16.250 4.140 -2.395 1.00 0.00 N ATOM 306 CA LYS A 19 -17.416 4.395 -1.532 1.00 0.00 C ATOM 307 C LYS A 19 -18.294 3.152 -1.453 1.00 0.00 C ATOM 308 O LYS A 19 -18.783 2.793 -0.395 1.00 0.00 O ATOM 309 CB LYS A 19 -18.234 5.540 -2.142 1.00 0.00 C ATOM 310 CG LYS A 19 -17.455 6.848 -1.990 1.00 0.00 C ATOM 311 CD LYS A 19 -18.134 7.932 -2.826 1.00 0.00 C ATOM 312 CE LYS A 19 -17.382 9.252 -2.646 1.00 0.00 C ATOM 313 NZ LYS A 19 -17.450 10.060 -3.894 1.00 0.00 N ATOM 0 H LYS A 19 -16.252 4.616 -3.297 1.00 0.00 H new ATOM 0 HA LYS A 19 -17.074 4.655 -0.530 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -18.433 5.341 -3.195 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -19.201 5.618 -1.645 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.421 7.147 -0.942 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.424 6.712 -2.316 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -18.142 7.645 -3.878 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.173 8.047 -2.519 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.813 9.814 -1.817 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.341 9.053 -2.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.935 10.953 -3.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.018 9.528 -4.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.444 10.264 -4.122 1.00 0.00 H new ATOM 327 N HIS A 20 -18.457 2.501 -2.573 1.00 0.00 N ATOM 328 CA HIS A 20 -19.294 1.283 -2.589 1.00 0.00 C ATOM 329 C HIS A 20 -18.756 0.243 -1.619 1.00 0.00 C ATOM 330 O HIS A 20 -19.488 -0.283 -0.804 1.00 0.00 O ATOM 331 CB HIS A 20 -19.264 0.678 -4.000 1.00 0.00 C ATOM 332 CG HIS A 20 -20.008 -0.644 -3.983 1.00 0.00 C ATOM 333 ND1 HIS A 20 -21.143 -0.870 -4.522 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.645 -1.828 -3.382 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.515 -2.074 -4.308 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.616 -2.713 -3.595 1.00 0.00 N ATOM 0 H HIS A 20 -18.047 2.763 -3.469 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.308 1.557 -2.298 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.725 1.361 -4.713 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -18.234 0.527 -4.324 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.680 -0.183 -5.051 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.732 -2.007 -2.834 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.439 -2.505 -4.664 1.00 0.00 H new ATOM 344 N ILE A 21 -17.482 -0.039 -1.721 1.00 0.00 N ATOM 345 CA ILE A 21 -16.897 -1.049 -0.805 1.00 0.00 C ATOM 346 C ILE A 21 -17.088 -0.633 0.655 1.00 0.00 C ATOM 347 O ILE A 21 -17.235 -1.469 1.525 1.00 0.00 O ATOM 348 CB ILE A 21 -15.391 -1.219 -1.122 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.966 -2.658 -0.828 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.555 -0.297 -0.215 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.600 -3.614 -1.852 1.00 0.00 C ATOM 0 H ILE A 21 -16.835 0.381 -2.389 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.409 -2.000 -0.954 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.229 -0.971 -2.171 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.880 -2.740 -0.866 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.272 -2.937 0.180 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.497 -0.423 -0.445 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.843 0.740 -0.387 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.733 -0.555 0.829 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.292 -4.637 -1.635 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.686 -3.542 -1.793 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -15.272 -3.342 -2.855 1.00 0.00 H new ATOM 363 N ARG A 22 -17.104 0.655 0.897 1.00 0.00 N ATOM 364 CA ARG A 22 -17.285 1.128 2.296 1.00 0.00 C ATOM 365 C ARG A 22 -18.720 0.929 2.753 1.00 0.00 C ATOM 366 O ARG A 22 -18.989 0.888 3.930 1.00 0.00 O ATOM 367 CB ARG A 22 -16.955 2.628 2.352 1.00 0.00 C ATOM 368 CG ARG A 22 -15.435 2.809 2.394 1.00 0.00 C ATOM 369 CD ARG A 22 -15.112 4.295 2.561 1.00 0.00 C ATOM 370 NE ARG A 22 -13.648 4.497 2.374 1.00 0.00 N ATOM 371 CZ ARG A 22 -12.811 3.879 3.163 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.195 3.570 4.372 1.00 0.00 N ATOM 373 NH2 ARG A 22 -11.620 3.592 2.717 1.00 0.00 N ATOM 0 H ARG A 22 -17.001 1.387 0.194 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.626 0.557 2.950 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.370 3.136 1.481 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.411 3.080 3.233 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.011 2.237 3.219 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.985 2.427 1.477 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.669 4.885 1.834 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.416 4.638 3.550 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.303 5.112 1.637 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.135 3.811 4.686 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.555 3.087 5.003 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.356 3.850 1.766 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.953 3.110 3.319 1.00 0.00 H new ATOM 387 N THR A 23 -19.621 0.810 1.822 1.00 0.00 N ATOM 388 CA THR A 23 -21.037 0.614 2.223 1.00 0.00 C ATOM 389 C THR A 23 -21.247 -0.755 2.869 1.00 0.00 C ATOM 390 O THR A 23 -22.217 -0.964 3.571 1.00 0.00 O ATOM 391 CB THR A 23 -21.924 0.717 0.977 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.607 1.968 0.396 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.414 0.836 1.362 1.00 0.00 C ATOM 0 H THR A 23 -19.443 0.839 0.818 1.00 0.00 H new ATOM 0 HA THR A 23 -21.299 1.382 2.951 1.00 0.00 H new ATOM 0 HB THR A 23 -21.765 -0.154 0.342 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.771 1.891 -0.110 1.00 0.00 H new ATOM 0 HG21 THR A 23 -24.019 0.907 0.458 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.714 -0.044 1.931 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.563 1.729 1.969 1.00 0.00 H new ATOM 401 N HIS A 24 -20.341 -1.669 2.625 1.00 0.00 N ATOM 402 CA HIS A 24 -20.502 -3.020 3.234 1.00 0.00 C ATOM 403 C HIS A 24 -20.085 -2.987 4.699 1.00 0.00 C ATOM 404 O HIS A 24 -19.887 -4.016 5.314 1.00 0.00 O ATOM 405 CB HIS A 24 -19.593 -4.017 2.495 1.00 0.00 C ATOM 406 CG HIS A 24 -20.233 -4.415 1.161 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.274 -5.153 1.022 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.842 -4.099 -0.128 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.552 -5.316 -0.221 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.692 -4.680 -0.969 1.00 0.00 N ATOM 0 H HIS A 24 -19.514 -1.541 2.042 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.547 -3.321 3.156 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.614 -3.570 2.320 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.433 -4.902 3.110 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.807 -5.555 1.793 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.995 -3.488 -0.403 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.381 -5.898 -0.595 1.00 0.00 H new ATOM 418 N THR A 25 -19.966 -1.800 5.230 1.00 0.00 N ATOM 419 CA THR A 25 -19.566 -1.666 6.643 1.00 0.00 C ATOM 420 C THR A 25 -20.786 -1.443 7.520 1.00 0.00 C ATOM 421 O THR A 25 -21.574 -2.339 7.745 1.00 0.00 O ATOM 422 CB THR A 25 -18.658 -0.436 6.740 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.407 0.616 6.185 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.440 -0.575 5.817 1.00 0.00 C ATOM 0 H THR A 25 -20.131 -0.922 4.738 1.00 0.00 H new ATOM 0 HA THR A 25 -19.059 -2.571 6.978 1.00 0.00 H new ATOM 0 HB THR A 25 -18.335 -0.295 7.771 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.153 0.739 5.247 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.813 0.312 5.906 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.865 -1.456 6.103 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.775 -0.680 4.785 1.00 0.00 H new ATOM 432 N ASP A 26 -20.911 -0.245 7.996 1.00 0.00 N ATOM 433 CA ASP A 26 -22.060 0.093 8.860 1.00 0.00 C ATOM 434 C ASP A 26 -22.313 1.580 8.774 1.00 0.00 C ATOM 435 O ASP A 26 -22.775 2.202 9.711 1.00 0.00 O ATOM 436 CB ASP A 26 -21.719 -0.281 10.311 1.00 0.00 C ATOM 437 CG ASP A 26 -21.900 -1.787 10.505 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.903 -2.280 10.015 1.00 0.00 O ATOM 439 OD2 ASP A 26 -21.026 -2.362 11.132 1.00 0.00 O ATOM 0 H ASP A 26 -20.260 0.521 7.821 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.947 -0.453 8.538 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.692 0.005 10.540 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.363 0.265 11.000 1.00 0.00 H new ATOM 444 N VAL A 27 -21.997 2.116 7.634 1.00 0.00 N ATOM 445 CA VAL A 27 -22.192 3.569 7.416 1.00 0.00 C ATOM 446 C VAL A 27 -23.502 3.860 6.678 1.00 0.00 C ATOM 447 O VAL A 27 -23.539 4.638 5.751 1.00 0.00 O ATOM 448 CB VAL A 27 -21.001 4.072 6.584 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.933 3.295 5.262 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.163 5.571 6.300 1.00 0.00 C ATOM 0 H VAL A 27 -21.610 1.607 6.840 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.248 4.078 8.378 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.078 3.913 7.142 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.088 3.652 4.673 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.806 2.233 5.470 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.856 3.447 4.702 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.317 5.923 5.710 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.086 5.739 5.746 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.201 6.118 7.242 1.00 0.00 H new ATOM 460 N ARG A 28 -24.552 3.216 7.117 1.00 0.00 N ATOM 461 CA ARG A 28 -25.885 3.415 6.482 1.00 0.00 C ATOM 462 C ARG A 28 -26.873 4.060 7.490 1.00 0.00 C ATOM 463 O ARG A 28 -27.562 3.356 8.199 1.00 0.00 O ATOM 464 CB ARG A 28 -26.430 2.028 6.114 1.00 0.00 C ATOM 465 CG ARG A 28 -25.677 1.489 4.895 1.00 0.00 C ATOM 466 CD ARG A 28 -25.532 -0.029 5.025 1.00 0.00 C ATOM 467 NE ARG A 28 -24.743 -0.338 6.251 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.152 -1.284 7.053 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.070 -2.525 6.658 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.631 -0.957 8.222 1.00 0.00 N ATOM 0 H ARG A 28 -24.541 2.556 7.895 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.784 4.063 5.611 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.315 1.346 6.956 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.496 2.091 5.897 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.215 1.738 3.980 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.694 1.956 4.824 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.515 -0.498 5.082 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.035 -0.436 4.145 1.00 0.00 H new ATOM 0 HE ARG A 28 -23.892 0.184 6.461 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -24.691 -2.743 5.736 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.385 -3.277 7.271 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.681 0.024 8.496 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.955 -1.683 8.861 1.00 0.00 H new ATOM 484 N PRO A 29 -26.920 5.391 7.550 1.00 0.00 N ATOM 485 CA PRO A 29 -27.829 6.082 8.480 1.00 0.00 C ATOM 486 C PRO A 29 -29.308 5.854 8.141 1.00 0.00 C ATOM 487 O PRO A 29 -30.136 5.761 9.024 1.00 0.00 O ATOM 488 CB PRO A 29 -27.491 7.579 8.327 1.00 0.00 C ATOM 489 CG PRO A 29 -26.358 7.697 7.269 1.00 0.00 C ATOM 490 CD PRO A 29 -26.072 6.284 6.740 1.00 0.00 C ATOM 0 HA PRO A 29 -27.693 5.706 9.494 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.370 8.140 8.011 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.170 7.999 9.280 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.660 8.357 6.456 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.461 8.129 7.714 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.314 6.203 5.680 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.017 6.029 6.846 1.00 0.00 H new ATOM 498 N TYR A 30 -29.616 5.778 6.873 1.00 0.00 N ATOM 499 CA TYR A 30 -31.039 5.559 6.481 1.00 0.00 C ATOM 500 C TYR A 30 -31.538 4.193 6.955 1.00 0.00 C ATOM 501 O TYR A 30 -31.288 3.191 6.320 1.00 0.00 O ATOM 502 CB TYR A 30 -31.134 5.617 4.948 1.00 0.00 C ATOM 503 CG TYR A 30 -30.830 7.040 4.473 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.754 8.050 4.652 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.630 7.334 3.858 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.482 9.333 4.224 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.358 8.617 3.430 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.282 9.627 3.609 1.00 0.00 C ATOM 509 OH TYR A 30 -30.010 10.909 3.179 1.00 0.00 O ATOM 0 H TYR A 30 -28.954 5.857 6.101 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.655 6.330 6.943 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.430 4.915 4.502 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.131 5.318 4.623 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.698 7.834 5.131 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.898 6.554 3.711 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -32.214 10.113 4.371 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.414 8.833 2.951 1.00 0.00 H new ATOM 0 HH TYR A 30 -29.120 10.935 2.770 1.00 0.00 H new ATOM 519 N HIS A 31 -32.247 4.187 8.062 1.00 0.00 N ATOM 520 CA HIS A 31 -32.778 2.898 8.603 1.00 0.00 C ATOM 521 C HIS A 31 -34.294 2.803 8.427 1.00 0.00 C ATOM 522 O HIS A 31 -35.004 3.763 8.646 1.00 0.00 O ATOM 523 CB HIS A 31 -32.465 2.849 10.108 1.00 0.00 C ATOM 524 CG HIS A 31 -31.098 2.198 10.324 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.849 2.600 9.891 1.00 0.00 N flip ATOM 526 CD2 HIS A 31 -30.900 1.142 10.969 1.00 0.00 C flip ATOM 527 CE1 HIS A 31 -28.918 1.713 10.323 1.00 0.00 C flip ATOM 528 NE2 HIS A 31 -29.666 0.836 10.988 1.00 0.00 N flip ATOM 0 H HIS A 31 -32.478 5.016 8.610 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.313 2.073 8.064 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.470 3.856 10.524 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -33.236 2.284 10.632 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -31.678 0.566 11.448 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.849 1.717 10.168 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -29.292 0.012 11.459 1.00 0.00 H new ATOM 536 N CYS A 32 -34.767 1.641 8.030 1.00 0.00 N ATOM 537 CA CYS A 32 -36.232 1.488 7.843 1.00 0.00 C ATOM 538 C CYS A 32 -36.968 1.781 9.146 1.00 0.00 C ATOM 539 O CYS A 32 -36.406 1.666 10.216 1.00 0.00 O ATOM 540 CB CYS A 32 -36.541 0.033 7.434 1.00 0.00 C ATOM 541 SG CYS A 32 -38.235 -0.554 7.748 1.00 0.00 S ATOM 0 H CYS A 32 -34.207 0.812 7.833 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.559 2.186 7.072 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.334 -0.074 6.369 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.849 -0.624 7.960 1.00 0.00 H new ATOM 546 N THR A 33 -38.210 2.157 9.033 1.00 0.00 N ATOM 547 CA THR A 33 -38.989 2.459 10.259 1.00 0.00 C ATOM 548 C THR A 33 -39.575 1.176 10.843 1.00 0.00 C ATOM 549 O THR A 33 -40.493 1.210 11.639 1.00 0.00 O ATOM 550 CB THR A 33 -40.131 3.408 9.880 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.506 4.642 9.584 1.00 0.00 O ATOM 552 CG2 THR A 33 -41.021 3.709 11.094 1.00 0.00 C ATOM 0 H THR A 33 -38.714 2.267 8.153 1.00 0.00 H new ATOM 0 HA THR A 33 -38.338 2.917 11.004 1.00 0.00 H new ATOM 0 HB THR A 33 -40.721 2.971 9.074 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.186 5.300 9.330 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.824 4.385 10.798 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.449 2.780 11.471 1.00 0.00 H new ATOM 0 HG23 THR A 33 -40.423 4.176 11.876 1.00 0.00 H new ATOM 560 N TYR A 34 -39.024 0.066 10.435 1.00 0.00 N ATOM 561 CA TYR A 34 -39.524 -1.234 10.946 1.00 0.00 C ATOM 562 C TYR A 34 -38.398 -2.265 10.980 1.00 0.00 C ATOM 563 O TYR A 34 -37.965 -2.683 12.036 1.00 0.00 O ATOM 564 CB TYR A 34 -40.624 -1.739 9.999 1.00 0.00 C ATOM 565 CG TYR A 34 -41.772 -0.726 9.954 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.720 0.359 9.101 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.886 -0.893 10.753 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.765 1.259 9.047 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.930 0.009 10.698 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.877 1.092 9.846 1.00 0.00 C ATOM 571 OH TYR A 34 -44.920 1.993 9.792 1.00 0.00 O ATOM 0 H TYR A 34 -38.251 0.006 9.772 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.910 -1.097 11.956 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.217 -1.886 8.999 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.993 -2.707 10.338 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.855 0.504 8.471 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.941 -1.736 11.426 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.712 2.101 8.373 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.796 -0.135 11.328 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.621 1.721 10.421 1.00 0.00 H new ATOM 581 N CYS A 35 -37.947 -2.655 9.820 1.00 0.00 N ATOM 582 CA CYS A 35 -36.850 -3.656 9.755 1.00 0.00 C ATOM 583 C CYS A 35 -35.591 -3.138 10.425 1.00 0.00 C ATOM 584 O CYS A 35 -35.586 -2.077 11.018 1.00 0.00 O ATOM 585 CB CYS A 35 -36.504 -3.916 8.282 1.00 0.00 C ATOM 586 SG CYS A 35 -37.845 -4.310 7.155 1.00 0.00 S ATOM 0 H CYS A 35 -38.290 -2.324 8.918 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.189 -4.560 10.262 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.995 -3.032 7.898 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.788 -4.737 8.248 1.00 0.00 H new ATOM 591 N ASN A 36 -34.546 -3.913 10.310 1.00 0.00 N ATOM 592 CA ASN A 36 -33.253 -3.521 10.916 1.00 0.00 C ATOM 593 C ASN A 36 -32.253 -3.239 9.806 1.00 0.00 C ATOM 594 O ASN A 36 -31.081 -3.031 10.050 1.00 0.00 O ATOM 595 CB ASN A 36 -32.738 -4.693 11.766 1.00 0.00 C ATOM 596 CG ASN A 36 -31.452 -4.272 12.479 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.393 -4.819 12.246 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.500 -3.304 13.353 1.00 0.00 N ATOM 0 H ASN A 36 -34.538 -4.806 9.818 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.379 -2.632 11.535 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.492 -4.988 12.496 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.550 -5.561 11.134 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.651 -3.011 13.836 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -32.387 -2.841 13.553 1.00 0.00 H new ATOM 605 N PHE A 37 -32.751 -3.239 8.594 1.00 0.00 N ATOM 606 CA PHE A 37 -31.870 -2.976 7.434 1.00 0.00 C ATOM 607 C PHE A 37 -31.670 -1.484 7.245 1.00 0.00 C ATOM 608 O PHE A 37 -32.454 -0.686 7.725 1.00 0.00 O ATOM 609 CB PHE A 37 -32.548 -3.549 6.180 1.00 0.00 C ATOM 610 CG PHE A 37 -31.482 -3.896 5.141 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.692 -5.023 5.293 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.295 -3.088 4.036 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.732 -5.334 4.351 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.334 -3.401 3.096 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.554 -4.523 3.255 1.00 0.00 C ATOM 0 H PHE A 37 -33.730 -3.411 8.366 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.899 -3.441 7.603 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.123 -4.438 6.438 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.250 -2.824 5.769 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.828 -5.662 6.153 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.905 -2.206 3.907 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.120 -6.215 4.475 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.194 -2.764 2.235 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.802 -4.767 2.519 1.00 0.00 H new ATOM 625 N SER A 38 -30.623 -1.130 6.552 1.00 0.00 N ATOM 626 CA SER A 38 -30.361 0.304 6.326 1.00 0.00 C ATOM 627 C SER A 38 -29.764 0.536 4.947 1.00 0.00 C ATOM 628 O SER A 38 -29.367 -0.397 4.277 1.00 0.00 O ATOM 629 CB SER A 38 -29.370 0.776 7.393 1.00 0.00 C ATOM 630 OG SER A 38 -29.379 2.188 7.272 1.00 0.00 O ATOM 0 H SER A 38 -29.947 -1.772 6.138 1.00 0.00 H new ATOM 0 HA SER A 38 -31.297 0.859 6.388 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.677 0.459 8.390 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.374 0.367 7.221 1.00 0.00 H new ATOM 0 HG SER A 38 -29.082 2.590 8.115 1.00 0.00 H new ATOM 636 N PHE A 39 -29.717 1.782 4.549 1.00 0.00 N ATOM 637 CA PHE A 39 -29.156 2.112 3.219 1.00 0.00 C ATOM 638 C PHE A 39 -28.195 3.297 3.306 1.00 0.00 C ATOM 639 O PHE A 39 -28.254 4.083 4.229 1.00 0.00 O ATOM 640 CB PHE A 39 -30.331 2.482 2.317 1.00 0.00 C ATOM 641 CG PHE A 39 -31.466 1.482 2.558 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.339 1.653 3.619 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.624 0.384 1.730 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.350 0.743 3.847 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.638 -0.524 1.960 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.500 -0.344 3.018 1.00 0.00 C ATOM 0 H PHE A 39 -30.045 2.580 5.093 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.599 1.260 2.829 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.668 3.496 2.532 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -30.026 2.463 1.271 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.227 2.505 4.273 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.950 0.237 0.899 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -34.025 0.884 4.678 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.755 -1.377 1.309 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.293 -1.055 3.197 1.00 0.00 H new ATOM 656 N LYS A 40 -27.325 3.394 2.340 1.00 0.00 N ATOM 657 CA LYS A 40 -26.347 4.511 2.335 1.00 0.00 C ATOM 658 C LYS A 40 -26.935 5.742 1.654 1.00 0.00 C ATOM 659 O LYS A 40 -26.427 6.835 1.807 1.00 0.00 O ATOM 660 CB LYS A 40 -25.113 4.036 1.542 1.00 0.00 C ATOM 661 CG LYS A 40 -24.104 5.183 1.365 1.00 0.00 C ATOM 662 CD LYS A 40 -23.735 5.748 2.735 1.00 0.00 C ATOM 663 CE LYS A 40 -22.375 6.443 2.641 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.135 6.935 1.256 1.00 0.00 N ATOM 0 H LYS A 40 -27.251 2.747 1.555 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.086 4.781 3.358 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.638 3.205 2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.423 3.665 0.565 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.211 4.821 0.856 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.533 5.966 0.740 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.496 6.454 3.068 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.698 4.948 3.474 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.337 7.277 3.341 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.585 5.749 2.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.467 7.732 1.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.736 6.167 0.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.034 7.250 0.839 1.00 0.00 H new ATOM 678 N THR A 41 -27.999 5.542 0.922 1.00 0.00 N ATOM 679 CA THR A 41 -28.630 6.692 0.223 1.00 0.00 C ATOM 680 C THR A 41 -30.140 6.692 0.385 1.00 0.00 C ATOM 681 O THR A 41 -30.747 5.668 0.629 1.00 0.00 O ATOM 682 CB THR A 41 -28.304 6.575 -1.263 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.205 5.607 -1.767 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.913 5.952 -1.463 1.00 0.00 C ATOM 0 H THR A 41 -28.453 4.640 0.780 1.00 0.00 H new ATOM 0 HA THR A 41 -28.243 7.615 0.654 1.00 0.00 H new ATOM 0 HB THR A 41 -28.357 7.556 -1.735 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.049 5.484 -2.727 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.698 5.877 -2.529 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.161 6.580 -0.985 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.892 4.957 -1.017 1.00 0.00 H new ATOM 692 N LYS A 42 -30.715 7.851 0.242 1.00 0.00 N ATOM 693 CA LYS A 42 -32.175 7.965 0.377 1.00 0.00 C ATOM 694 C LYS A 42 -32.874 7.250 -0.771 1.00 0.00 C ATOM 695 O LYS A 42 -34.047 6.940 -0.693 1.00 0.00 O ATOM 696 CB LYS A 42 -32.541 9.454 0.329 1.00 0.00 C ATOM 697 CG LYS A 42 -34.041 9.600 0.054 1.00 0.00 C ATOM 698 CD LYS A 42 -34.496 10.994 0.489 1.00 0.00 C ATOM 699 CE LYS A 42 -35.988 11.156 0.188 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.775 11.192 1.452 1.00 0.00 N ATOM 0 H LYS A 42 -30.227 8.723 0.037 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.491 7.511 1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -32.285 9.934 1.274 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.967 9.956 -0.449 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.245 9.452 -1.006 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.599 8.836 0.596 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.311 11.134 1.554 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.922 11.757 -0.037 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.153 12.074 -0.376 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.330 10.331 -0.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.785 11.302 1.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -36.631 10.305 1.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -36.460 11.994 2.035 1.00 0.00 H new ATOM 714 N GLY A 43 -32.137 6.999 -1.819 1.00 0.00 N ATOM 715 CA GLY A 43 -32.741 6.301 -2.988 1.00 0.00 C ATOM 716 C GLY A 43 -33.211 4.902 -2.593 1.00 0.00 C ATOM 717 O GLY A 43 -34.388 4.670 -2.399 1.00 0.00 O ATOM 0 H GLY A 43 -31.152 7.245 -1.916 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.583 6.879 -3.369 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.011 6.231 -3.794 1.00 0.00 H new ATOM 721 N ASN A 44 -32.278 3.994 -2.481 1.00 0.00 N ATOM 722 CA ASN A 44 -32.648 2.610 -2.102 1.00 0.00 C ATOM 723 C ASN A 44 -33.652 2.611 -0.958 1.00 0.00 C ATOM 724 O ASN A 44 -34.502 1.748 -0.874 1.00 0.00 O ATOM 725 CB ASN A 44 -31.378 1.877 -1.649 1.00 0.00 C ATOM 726 CG ASN A 44 -30.475 1.635 -2.861 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.876 1.816 -3.993 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.253 1.223 -2.667 1.00 0.00 N ATOM 0 H ASN A 44 -31.283 4.155 -2.636 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.101 2.114 -2.960 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.851 2.468 -0.900 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.639 0.928 -1.180 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.639 1.054 -3.464 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -28.911 1.069 -1.718 1.00 0.00 H new ATOM 735 N LEU A 45 -33.535 3.580 -0.093 1.00 0.00 N ATOM 736 CA LEU A 45 -34.478 3.647 1.048 1.00 0.00 C ATOM 737 C LEU A 45 -35.897 3.854 0.532 1.00 0.00 C ATOM 738 O LEU A 45 -36.811 3.152 0.914 1.00 0.00 O ATOM 739 CB LEU A 45 -34.061 4.844 1.938 1.00 0.00 C ATOM 740 CG LEU A 45 -35.073 5.070 3.099 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.366 5.756 2.584 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.418 3.724 3.766 1.00 0.00 C ATOM 0 H LEU A 45 -32.833 4.319 -0.129 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.451 2.720 1.621 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.068 4.665 2.349 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -33.996 5.746 1.330 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.609 5.727 3.834 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.056 5.902 3.415 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.116 6.722 2.146 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.836 5.126 1.829 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.127 3.891 4.577 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.862 3.056 3.028 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.510 3.272 4.165 1.00 0.00 H new ATOM 754 N THR A 46 -36.051 4.815 -0.337 1.00 0.00 N ATOM 755 CA THR A 46 -37.398 5.084 -0.891 1.00 0.00 C ATOM 756 C THR A 46 -37.956 3.841 -1.567 1.00 0.00 C ATOM 757 O THR A 46 -39.145 3.591 -1.533 1.00 0.00 O ATOM 758 CB THR A 46 -37.276 6.196 -1.934 1.00 0.00 C ATOM 759 OG1 THR A 46 -36.913 7.353 -1.207 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.648 6.534 -2.538 1.00 0.00 C ATOM 0 H THR A 46 -35.305 5.419 -0.682 1.00 0.00 H new ATOM 0 HA THR A 46 -38.067 5.376 -0.082 1.00 0.00 H new ATOM 0 HB THR A 46 -36.579 5.893 -2.716 1.00 0.00 H new ATOM 0 HG1 THR A 46 -35.964 7.305 -0.968 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.535 7.327 -3.277 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.063 5.648 -3.018 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.321 6.867 -1.748 1.00 0.00 H new ATOM 768 N LYS A 47 -37.085 3.079 -2.173 1.00 0.00 N ATOM 769 CA LYS A 47 -37.549 1.848 -2.857 1.00 0.00 C ATOM 770 C LYS A 47 -38.104 0.846 -1.850 1.00 0.00 C ATOM 771 O LYS A 47 -39.136 0.246 -2.076 1.00 0.00 O ATOM 772 CB LYS A 47 -36.355 1.216 -3.586 1.00 0.00 C ATOM 773 CG LYS A 47 -36.003 2.073 -4.804 1.00 0.00 C ATOM 774 CD LYS A 47 -34.923 1.364 -5.623 1.00 0.00 C ATOM 775 CE LYS A 47 -34.758 2.083 -6.963 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.106 3.525 -6.827 1.00 0.00 N ATOM 0 H LYS A 47 -36.082 3.257 -2.221 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.340 2.107 -3.561 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.499 1.146 -2.915 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -36.599 0.201 -3.898 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.890 2.239 -5.416 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -35.649 3.053 -4.484 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -33.979 1.362 -5.079 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.199 0.322 -5.787 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -33.731 1.982 -7.313 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -35.397 1.618 -7.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.784 4.041 -7.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.137 3.626 -6.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.641 3.916 -5.983 1.00 0.00 H new ATOM 790 N HIS A 48 -37.412 0.681 -0.753 1.00 0.00 N ATOM 791 CA HIS A 48 -37.897 -0.279 0.269 1.00 0.00 C ATOM 792 C HIS A 48 -39.285 0.117 0.756 1.00 0.00 C ATOM 793 O HIS A 48 -40.116 -0.727 1.027 1.00 0.00 O ATOM 794 CB HIS A 48 -36.927 -0.266 1.462 1.00 0.00 C ATOM 795 CG HIS A 48 -37.470 -1.184 2.559 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.783 -2.411 2.395 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.721 -0.919 3.903 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.196 -2.930 3.487 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.179 -2.047 4.459 1.00 0.00 N ATOM 0 H HIS A 48 -36.543 1.165 -0.526 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.948 -1.274 -0.173 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.939 -0.601 1.147 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.813 0.749 1.843 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.713 -2.911 1.509 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.573 0.025 4.405 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.516 -3.956 3.596 1.00 0.00 H new ATOM 807 N MET A 49 -39.512 1.399 0.859 1.00 0.00 N ATOM 808 CA MET A 49 -40.839 1.869 1.326 1.00 0.00 C ATOM 809 C MET A 49 -41.885 1.676 0.234 1.00 0.00 C ATOM 810 O MET A 49 -43.036 1.404 0.511 1.00 0.00 O ATOM 811 CB MET A 49 -40.736 3.366 1.653 1.00 0.00 C ATOM 812 CG MET A 49 -39.828 3.554 2.871 1.00 0.00 C ATOM 813 SD MET A 49 -40.268 2.659 4.381 1.00 0.00 S ATOM 814 CE MET A 49 -40.317 4.092 5.487 1.00 0.00 C ATOM 0 H MET A 49 -38.838 2.133 0.641 1.00 0.00 H new ATOM 0 HA MET A 49 -41.135 1.298 2.206 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.335 3.910 0.798 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.726 3.775 1.856 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.818 3.260 2.587 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.796 4.618 3.107 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.575 3.765 6.494 1.00 0.00 H new ATOM 0 HE2 MET A 49 -39.340 4.574 5.501 1.00 0.00 H new ATOM 0 HE3 MET A 49 -41.066 4.800 5.132 1.00 0.00 H new ATOM 824 N LYS A 50 -41.461 1.821 -0.993 1.00 0.00 N ATOM 825 CA LYS A 50 -42.410 1.650 -2.121 1.00 0.00 C ATOM 826 C LYS A 50 -43.243 0.386 -1.939 1.00 0.00 C ATOM 827 O LYS A 50 -44.454 0.441 -1.871 1.00 0.00 O ATOM 828 CB LYS A 50 -41.597 1.526 -3.419 1.00 0.00 C ATOM 829 CG LYS A 50 -42.539 1.646 -4.625 1.00 0.00 C ATOM 830 CD LYS A 50 -42.504 3.082 -5.165 1.00 0.00 C ATOM 831 CE LYS A 50 -43.389 3.174 -6.412 1.00 0.00 C ATOM 832 NZ LYS A 50 -44.607 2.329 -6.258 1.00 0.00 N ATOM 0 H LYS A 50 -40.503 2.049 -1.258 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.082 2.508 -2.159 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.835 2.305 -3.460 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.076 0.569 -3.445 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.239 0.946 -5.405 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.555 1.381 -4.333 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -42.855 3.778 -4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.480 3.366 -5.409 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -43.679 4.211 -6.582 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -42.826 2.852 -7.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -45.319 2.616 -6.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -44.358 1.330 -6.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -44.995 2.451 -5.301 1.00 0.00 H new ATOM 846 N SER A 51 -42.576 -0.733 -1.863 1.00 0.00 N ATOM 847 CA SER A 51 -43.312 -2.009 -1.686 1.00 0.00 C ATOM 848 C SER A 51 -44.313 -1.903 -0.541 1.00 0.00 C ATOM 849 O SER A 51 -44.134 -1.124 0.374 1.00 0.00 O ATOM 850 CB SER A 51 -42.295 -3.111 -1.353 1.00 0.00 C ATOM 851 OG SER A 51 -42.882 -4.294 -1.874 1.00 0.00 O ATOM 0 H SER A 51 -41.561 -0.816 -1.916 1.00 0.00 H new ATOM 0 HA SER A 51 -43.854 -2.238 -2.603 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.327 -2.911 -1.812 1.00 0.00 H new ATOM 0 HB3 SER A 51 -42.129 -3.188 -0.279 1.00 0.00 H new ATOM 0 HG SER A 51 -42.289 -5.056 -1.704 1.00 0.00 H new ATOM 857 N LYS A 52 -45.350 -2.690 -0.613 1.00 0.00 N ATOM 858 CA LYS A 52 -46.372 -2.649 0.461 1.00 0.00 C ATOM 859 C LYS A 52 -45.865 -3.376 1.706 1.00 0.00 C ATOM 860 O LYS A 52 -46.637 -3.821 2.531 1.00 0.00 O ATOM 861 CB LYS A 52 -47.647 -3.355 -0.053 1.00 0.00 C ATOM 862 CG LYS A 52 -48.573 -2.331 -0.743 1.00 0.00 C ATOM 863 CD LYS A 52 -47.940 -1.846 -2.058 1.00 0.00 C ATOM 864 CE LYS A 52 -47.591 -0.360 -1.932 1.00 0.00 C ATOM 865 NZ LYS A 52 -48.814 0.441 -1.649 1.00 0.00 N ATOM 0 H LYS A 52 -45.531 -3.355 -1.365 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.583 -1.612 0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.378 -4.145 -0.754 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.170 -3.830 0.777 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -49.544 -2.784 -0.943 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.748 -1.483 -0.080 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -47.043 -2.425 -2.279 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -48.631 -2.000 -2.887 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -46.863 -0.218 -1.133 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -47.125 -0.010 -2.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -48.734 1.371 -2.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -49.649 -0.057 -2.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -48.915 0.569 -0.622 1.00 0.00 H new ATOM 879 N ALA A 53 -44.567 -3.478 1.816 1.00 0.00 N ATOM 880 CA ALA A 53 -43.986 -4.168 2.995 1.00 0.00 C ATOM 881 C ALA A 53 -44.689 -3.741 4.278 1.00 0.00 C ATOM 882 O ALA A 53 -45.553 -4.435 4.775 1.00 0.00 O ATOM 883 CB ALA A 53 -42.500 -3.788 3.094 1.00 0.00 C ATOM 0 H ALA A 53 -43.891 -3.115 1.144 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.110 -5.244 2.873 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.054 -4.285 3.955 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.983 -4.101 2.187 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.408 -2.708 3.211 1.00 0.00 H new ATOM 889 N HIS A 54 -44.308 -2.602 4.793 1.00 0.00 N ATOM 890 CA HIS A 54 -44.946 -2.124 6.034 1.00 0.00 C ATOM 891 C HIS A 54 -44.812 -0.614 6.180 1.00 0.00 C ATOM 892 O HIS A 54 -43.828 -0.118 6.690 1.00 0.00 O ATOM 893 CB HIS A 54 -44.253 -2.796 7.217 1.00 0.00 C ATOM 894 CG HIS A 54 -42.786 -3.073 6.876 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.307 -4.229 6.624 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.693 -2.208 6.832 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.046 -4.172 6.438 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.611 -2.944 6.553 1.00 0.00 N ATOM 0 H HIS A 54 -43.588 -1.993 4.405 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.007 -2.372 6.002 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.316 -2.156 8.097 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.760 -3.729 7.464 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.859 -5.085 6.577 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.716 -1.140 6.993 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.421 -5.024 6.215 1.00 0.00 H new ATOM 906 N SER A 55 -45.811 0.088 5.725 1.00 0.00 N ATOM 907 CA SER A 55 -45.771 1.568 5.825 1.00 0.00 C ATOM 908 C SER A 55 -47.181 2.135 5.931 1.00 0.00 C ATOM 909 O SER A 55 -47.700 2.699 4.988 1.00 0.00 O ATOM 910 CB SER A 55 -45.110 2.121 4.555 1.00 0.00 C ATOM 911 OG SER A 55 -45.569 1.260 3.522 1.00 0.00 O ATOM 0 H SER A 55 -46.649 -0.299 5.291 1.00 0.00 H new ATOM 0 HA SER A 55 -45.209 1.853 6.714 1.00 0.00 H new ATOM 0 HB2 SER A 55 -45.402 3.155 4.371 1.00 0.00 H new ATOM 0 HB3 SER A 55 -44.023 2.106 4.633 1.00 0.00 H new ATOM 0 HG SER A 55 -45.191 1.547 2.665 1.00 0.00 H new ATOM 917 N LYS A 56 -47.779 1.973 7.081 1.00 0.00 N ATOM 918 CA LYS A 56 -49.155 2.496 7.268 1.00 0.00 C ATOM 919 C LYS A 56 -49.141 4.007 7.461 1.00 0.00 C ATOM 920 O LYS A 56 -49.791 4.529 8.345 1.00 0.00 O ATOM 921 CB LYS A 56 -49.753 1.841 8.524 1.00 0.00 C ATOM 922 CG LYS A 56 -49.978 0.351 8.256 1.00 0.00 C ATOM 923 CD LYS A 56 -50.865 -0.232 9.360 1.00 0.00 C ATOM 924 CE LYS A 56 -50.194 -0.013 10.719 1.00 0.00 C ATOM 925 NZ LYS A 56 -48.726 -0.251 10.626 1.00 0.00 N ATOM 0 H LYS A 56 -47.374 1.504 7.891 1.00 0.00 H new ATOM 0 HA LYS A 56 -49.748 2.265 6.383 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -49.081 1.973 9.372 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -50.695 2.322 8.786 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -50.449 0.212 7.283 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -49.023 -0.173 8.226 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -51.845 0.245 9.345 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -51.026 -1.296 9.189 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -50.381 1.004 11.063 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -50.630 -0.685 11.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -48.349 -0.467 11.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -48.544 -1.053 9.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -48.259 0.600 10.253 1.00 0.00 H new ATOM 939 N LYS A 57 -48.399 4.684 6.630 1.00 0.00 N ATOM 940 CA LYS A 57 -48.329 6.158 6.749 1.00 0.00 C ATOM 941 C LYS A 57 -49.724 6.772 6.709 1.00 0.00 C ATOM 942 O LYS A 57 -50.197 7.109 7.781 1.00 0.00 O ATOM 943 CB LYS A 57 -47.517 6.698 5.564 1.00 0.00 C ATOM 944 CG LYS A 57 -46.046 6.321 5.751 1.00 0.00 C ATOM 945 CD LYS A 57 -45.359 6.290 4.384 1.00 0.00 C ATOM 946 CE LYS A 57 -43.843 6.256 4.587 1.00 0.00 C ATOM 947 NZ LYS A 57 -43.327 7.621 4.889 1.00 0.00 N ATOM 948 OXT LYS A 57 -50.240 6.871 5.608 1.00 0.00 O ATOM 0 H LYS A 57 -47.842 4.278 5.878 1.00 0.00 H new ATOM 0 HA LYS A 57 -47.861 6.418 7.698 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.895 6.284 4.629 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -47.622 7.781 5.499 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -45.553 7.042 6.403 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -45.966 5.347 6.234 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -45.683 5.415 3.820 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -45.641 7.167 3.801 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -43.594 5.578 5.403 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -43.359 5.867 3.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -42.287 7.610 4.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -43.677 8.291 4.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -43.656 7.916 5.830 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.672 -4.605 -2.955 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.720 -2.337 6.365 1.00 0.00 ZN