USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=19 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 41 THR OG1 : rot 180:sc= 0.035 USER MOD Set 1.2: A 44 ASN : amide:sc= 0 X(o=0.035,f=0.01) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -3.27 K(o=-5.2,f=-7!) USER MOD Set 2.2: A 38 SER OG : rot -156:sc= -1.92! USER MOD Single : A 1 LYS N :NH3+ 180:sc= -0.142 (180deg=-0.142) USER MOD Single : A 1 LYS NZ :NH3+ -119:sc= -1.32 (180deg=-3.43!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -126:sc= -0.814 (180deg=-2.43!) USER MOD Single : A 13 LYS NZ :NH3+ 147:sc= -0.223 (180deg=-1.1) USER MOD Single : A 15 SER OG : rot 180:sc= -0.082 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 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -98:sc= -0.139! 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= -0.979 K(o=-0.98,f=-0.44!) USER MOD Single : A 40 LYS NZ :NH3+ 160:sc= -0.0142 (180deg=-0.591) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -163:sc= -0.0101 (180deg=-0.36) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.325) USER MOD Single : A 51 SER OG : rot 180:sc= -0.012 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 175:sc= -0.086 USER MOD Single : A 56 LYS NZ :NH3+ 152:sc= -0.0843 (180deg=-0.483) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.486 -3.562 -10.903 1.00 0.00 N ATOM 2 CA LYS A 1 -8.814 -2.974 -9.719 1.00 0.00 C ATOM 3 C LYS A 1 -9.821 -2.202 -8.876 1.00 0.00 C ATOM 4 O LYS A 1 -9.480 -1.648 -7.850 1.00 0.00 O ATOM 5 CB LYS A 1 -7.710 -2.002 -10.172 1.00 0.00 C ATOM 6 CG LYS A 1 -6.430 -2.791 -10.469 1.00 0.00 C ATOM 7 CD LYS A 1 -5.297 -1.811 -10.796 1.00 0.00 C ATOM 8 CE LYS A 1 -5.659 -1.009 -12.050 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.433 0.210 -11.685 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.791 -4.087 -11.472 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.237 -4.210 -10.590 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.902 -2.802 -11.479 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.381 -3.783 -9.131 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.030 -1.459 -11.061 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.522 -1.260 -9.396 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.159 -3.405 -9.610 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.593 -3.469 -11.306 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.132 -1.137 -9.956 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.366 -2.355 -10.956 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.751 -0.725 -12.582 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.245 -1.629 -12.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.372 0.172 -12.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.542 0.255 -10.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.926 1.055 -12.017 1.00 0.00 H new ATOM 25 N TYR A 2 -11.046 -2.177 -9.325 1.00 0.00 N ATOM 26 CA TYR A 2 -12.085 -1.445 -8.559 1.00 0.00 C ATOM 27 C TYR A 2 -13.458 -2.074 -8.761 1.00 0.00 C ATOM 28 O TYR A 2 -14.430 -1.378 -8.988 1.00 0.00 O ATOM 29 CB TYR A 2 -12.140 -0.003 -9.072 1.00 0.00 C ATOM 30 CG TYR A 2 -10.816 0.701 -8.779 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.565 1.223 -7.528 1.00 0.00 C ATOM 32 CD2 TYR A 2 -9.861 0.842 -9.766 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.379 1.877 -7.266 1.00 0.00 C ATOM 34 CE2 TYR A 2 -8.675 1.497 -9.505 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.424 2.020 -8.253 1.00 0.00 C ATOM 36 OH TYR A 2 -7.238 2.675 -7.990 1.00 0.00 O ATOM 0 H TYR A 2 -11.367 -2.628 -10.181 1.00 0.00 H new ATOM 0 HA TYR A 2 -11.830 -1.483 -7.500 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.337 0.004 -10.144 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -12.961 0.532 -8.594 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.303 1.119 -6.746 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.044 0.436 -10.750 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.196 2.280 -6.281 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -7.937 1.601 -10.287 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.682 2.682 -8.797 1.00 0.00 H new ATOM 46 N ILE A 3 -13.510 -3.380 -8.674 1.00 0.00 N ATOM 47 CA ILE A 3 -14.810 -4.087 -8.855 1.00 0.00 C ATOM 48 C ILE A 3 -15.162 -4.889 -7.610 1.00 0.00 C ATOM 49 O ILE A 3 -14.404 -5.741 -7.191 1.00 0.00 O ATOM 50 CB ILE A 3 -14.667 -5.053 -10.030 1.00 0.00 C ATOM 51 CG1 ILE A 3 -13.920 -4.370 -11.168 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.071 -5.436 -10.525 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.986 -5.256 -12.413 1.00 0.00 C ATOM 0 H ILE A 3 -12.710 -3.984 -8.486 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.596 -3.354 -9.037 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.117 -5.938 -9.710 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.362 -3.395 -11.376 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -12.882 -4.196 -10.885 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.985 -6.126 -11.365 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.624 -5.915 -9.717 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.601 -4.539 -10.845 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.453 -4.773 -13.232 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.525 -6.220 -12.198 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -15.027 -5.407 -12.697 1.00 0.00 H new ATOM 65 N CYS A 4 -16.304 -4.610 -7.033 1.00 0.00 N ATOM 66 CA CYS A 4 -16.684 -5.366 -5.822 1.00 0.00 C ATOM 67 C CYS A 4 -17.002 -6.807 -6.168 1.00 0.00 C ATOM 68 O CYS A 4 -18.058 -7.112 -6.686 1.00 0.00 O ATOM 69 CB CYS A 4 -17.921 -4.738 -5.177 1.00 0.00 C ATOM 70 SG CYS A 4 -18.689 -5.674 -3.835 1.00 0.00 S ATOM 0 H CYS A 4 -16.971 -3.905 -7.347 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.843 -5.335 -5.130 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.645 -3.755 -4.794 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.668 -4.579 -5.954 1.00 0.00 H new ATOM 75 N GLU A 5 -16.079 -7.664 -5.874 1.00 0.00 N ATOM 76 CA GLU A 5 -16.288 -9.097 -6.172 1.00 0.00 C ATOM 77 C GLU A 5 -17.535 -9.639 -5.475 1.00 0.00 C ATOM 78 O GLU A 5 -18.016 -10.704 -5.809 1.00 0.00 O ATOM 79 CB GLU A 5 -15.062 -9.873 -5.671 1.00 0.00 C ATOM 80 CG GLU A 5 -13.920 -9.706 -6.676 1.00 0.00 C ATOM 81 CD GLU A 5 -12.717 -10.532 -6.219 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.791 -11.024 -5.105 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.791 -10.624 -7.009 1.00 0.00 O ATOM 0 H GLU A 5 -15.186 -7.434 -5.439 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.423 -9.216 -7.247 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.758 -9.504 -4.691 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.307 -10.928 -5.552 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -14.242 -10.029 -7.666 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.644 -8.655 -6.758 1.00 0.00 H new ATOM 90 N GLU A 6 -18.043 -8.903 -4.518 1.00 0.00 N ATOM 91 CA GLU A 6 -19.247 -9.377 -3.809 1.00 0.00 C ATOM 92 C GLU A 6 -20.508 -9.057 -4.605 1.00 0.00 C ATOM 93 O GLU A 6 -21.207 -9.948 -5.045 1.00 0.00 O ATOM 94 CB GLU A 6 -19.319 -8.669 -2.451 1.00 0.00 C ATOM 95 CG GLU A 6 -20.082 -9.557 -1.465 1.00 0.00 C ATOM 96 CD GLU A 6 -19.209 -10.756 -1.087 1.00 0.00 C ATOM 97 OE1 GLU A 6 -18.342 -10.554 -0.252 1.00 0.00 O ATOM 98 OE2 GLU A 6 -19.459 -11.807 -1.654 1.00 0.00 O ATOM 0 H GLU A 6 -17.673 -8.005 -4.207 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.184 -10.458 -3.682 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.315 -8.468 -2.077 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.819 -7.706 -2.555 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -20.345 -8.988 -0.573 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.016 -9.898 -1.912 1.00 0.00 H new ATOM 105 N CYS A 7 -20.779 -7.789 -4.777 1.00 0.00 N ATOM 106 CA CYS A 7 -21.994 -7.407 -5.545 1.00 0.00 C ATOM 107 C CYS A 7 -21.750 -7.584 -7.029 1.00 0.00 C ATOM 108 O CYS A 7 -22.481 -8.275 -7.712 1.00 0.00 O ATOM 109 CB CYS A 7 -22.303 -5.922 -5.306 1.00 0.00 C ATOM 110 SG CYS A 7 -22.450 -5.352 -3.617 1.00 0.00 S ATOM 0 H CYS A 7 -20.219 -7.014 -4.423 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.820 -8.038 -5.217 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.520 -5.337 -5.788 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.236 -5.689 -5.819 1.00 0.00 H new ATOM 115 N GLY A 8 -20.712 -6.941 -7.496 1.00 0.00 N ATOM 116 CA GLY A 8 -20.360 -7.026 -8.936 1.00 0.00 C ATOM 117 C GLY A 8 -20.321 -5.619 -9.533 1.00 0.00 C ATOM 118 O GLY A 8 -20.370 -5.450 -10.735 1.00 0.00 O ATOM 0 H GLY A 8 -20.092 -6.358 -6.934 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -19.392 -7.511 -9.057 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -21.091 -7.637 -9.465 1.00 0.00 H new ATOM 122 N ILE A 9 -20.234 -4.634 -8.673 1.00 0.00 N ATOM 123 CA ILE A 9 -20.192 -3.243 -9.169 1.00 0.00 C ATOM 124 C ILE A 9 -18.882 -2.981 -9.897 1.00 0.00 C ATOM 125 O ILE A 9 -17.858 -3.522 -9.535 1.00 0.00 O ATOM 126 CB ILE A 9 -20.326 -2.283 -7.965 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.015 -0.992 -8.407 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.923 -1.916 -7.432 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.486 -1.272 -8.751 1.00 0.00 C ATOM 0 H ILE A 9 -20.191 -4.741 -7.660 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.012 -3.080 -9.868 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.910 -2.778 -7.189 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.954 -0.248 -7.613 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.503 -0.576 -9.275 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.022 -1.239 -6.583 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.406 -2.822 -7.116 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.350 -1.428 -8.221 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.969 -0.347 -9.065 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.538 -2.001 -9.560 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.996 -1.668 -7.873 1.00 0.00 H new ATOM 141 N ARG A 10 -18.945 -2.168 -10.925 1.00 0.00 N ATOM 142 CA ARG A 10 -17.716 -1.854 -11.696 1.00 0.00 C ATOM 143 C ARG A 10 -17.491 -0.349 -11.760 1.00 0.00 C ATOM 144 O ARG A 10 -18.158 0.347 -12.501 1.00 0.00 O ATOM 145 CB ARG A 10 -17.922 -2.387 -13.128 1.00 0.00 C ATOM 146 CG ARG A 10 -16.565 -2.563 -13.851 1.00 0.00 C ATOM 147 CD ARG A 10 -16.232 -1.292 -14.640 1.00 0.00 C ATOM 148 NE ARG A 10 -17.314 -1.034 -15.631 1.00 0.00 N ATOM 149 CZ ARG A 10 -17.631 -1.966 -16.487 1.00 0.00 C ATOM 150 NH1 ARG A 10 -16.701 -2.453 -17.262 1.00 0.00 N ATOM 151 NH2 ARG A 10 -18.867 -2.379 -16.541 1.00 0.00 N ATOM 0 H ARG A 10 -19.795 -1.713 -11.257 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.851 -2.312 -11.216 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.447 -3.342 -13.093 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.552 -1.697 -13.690 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.779 -2.768 -13.125 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.609 -3.419 -14.524 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.133 -0.444 -13.962 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.275 -1.406 -15.150 1.00 0.00 H new ATOM 0 HE ARG A 10 -17.802 -0.138 -15.640 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.745 -2.104 -17.192 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.930 -3.182 -17.937 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.568 -1.974 -15.920 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.133 -3.107 -17.204 1.00 0.00 H new HETATM 165 N ABA A 11 -16.553 0.124 -10.975 1.00 0.00 N HETATM 166 CA ABA A 11 -16.258 1.583 -10.966 1.00 0.00 C HETATM 167 C ABA A 11 -14.768 1.820 -11.197 1.00 0.00 C HETATM 168 O ABA A 11 -13.994 1.894 -10.263 1.00 0.00 O HETATM 169 CB ABA A 11 -16.631 2.153 -9.592 1.00 0.00 C HETATM 170 CG ABA A 11 -18.081 1.791 -9.251 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.190 0.707 -9.231 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.747 2.209 -10.006 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.338 2.200 -8.274 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -16.508 3.236 -9.593 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -15.960 1.757 -8.830 1.00 0.00 H new HETATM 0 HA ABA A 11 -16.830 2.068 -11.757 1.00 0.00 H new ATOM 178 N LYS A 12 -14.397 1.934 -12.441 1.00 0.00 N ATOM 179 CA LYS A 12 -12.967 2.165 -12.766 1.00 0.00 C ATOM 180 C LYS A 12 -12.353 3.271 -11.905 1.00 0.00 C ATOM 181 O LYS A 12 -11.145 3.394 -11.835 1.00 0.00 O ATOM 182 CB LYS A 12 -12.878 2.587 -14.240 1.00 0.00 C ATOM 183 CG LYS A 12 -13.108 1.358 -15.126 1.00 0.00 C ATOM 184 CD LYS A 12 -13.190 1.796 -16.597 1.00 0.00 C ATOM 185 CE LYS A 12 -14.446 2.653 -16.820 1.00 0.00 C ATOM 186 NZ LYS A 12 -14.119 4.100 -16.687 1.00 0.00 N ATOM 0 H LYS A 12 -15.023 1.877 -13.244 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.416 1.245 -12.571 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.622 3.353 -14.458 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.901 3.024 -14.448 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.296 0.643 -14.993 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.029 0.853 -14.834 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.299 2.364 -16.866 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.217 0.920 -17.245 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.857 2.456 -17.810 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.214 2.379 -16.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.754 4.537 -15.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.133 4.206 -16.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.241 4.569 -17.607 1.00 0.00 H new ATOM 200 N LYS A 13 -13.188 4.052 -11.263 1.00 0.00 N ATOM 201 CA LYS A 13 -12.650 5.150 -10.409 1.00 0.00 C ATOM 202 C LYS A 13 -12.646 4.746 -8.908 1.00 0.00 C ATOM 203 O LYS A 13 -13.565 4.093 -8.454 1.00 0.00 O ATOM 204 CB LYS A 13 -13.570 6.367 -10.579 1.00 0.00 C ATOM 205 CG LYS A 13 -13.596 6.774 -12.054 1.00 0.00 C ATOM 206 CD LYS A 13 -14.421 8.053 -12.206 1.00 0.00 C ATOM 207 CE LYS A 13 -13.492 9.265 -12.100 1.00 0.00 C ATOM 208 NZ LYS A 13 -12.514 9.272 -13.223 1.00 0.00 N ATOM 0 H LYS A 13 -14.205 3.977 -11.294 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.626 5.368 -10.711 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.577 6.128 -10.237 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.214 7.196 -9.967 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.581 6.936 -12.417 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.027 5.975 -12.657 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.935 8.057 -13.167 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.189 8.099 -11.434 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.079 10.183 -12.116 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.962 9.242 -11.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.296 10.254 -13.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.641 8.791 -12.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.921 8.776 -14.041 1.00 0.00 H new ATOM 222 N PRO A 14 -11.606 5.141 -8.152 1.00 0.00 N ATOM 223 CA PRO A 14 -11.533 4.801 -6.724 1.00 0.00 C ATOM 224 C PRO A 14 -12.675 5.441 -5.939 1.00 0.00 C ATOM 225 O PRO A 14 -13.581 4.763 -5.521 1.00 0.00 O ATOM 226 CB PRO A 14 -10.190 5.390 -6.242 1.00 0.00 C ATOM 227 CG PRO A 14 -9.601 6.220 -7.414 1.00 0.00 C ATOM 228 CD PRO A 14 -10.450 5.916 -8.656 1.00 0.00 C ATOM 0 HA PRO A 14 -11.608 3.724 -6.573 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.339 6.018 -5.364 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.504 4.594 -5.952 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.626 7.285 -7.182 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.558 5.956 -7.587 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.774 6.834 -9.146 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.883 5.345 -9.391 1.00 0.00 H new ATOM 236 N SER A 15 -12.598 6.745 -5.764 1.00 0.00 N ATOM 237 CA SER A 15 -13.665 7.477 -5.006 1.00 0.00 C ATOM 238 C SER A 15 -15.021 6.789 -5.123 1.00 0.00 C ATOM 239 O SER A 15 -15.744 6.670 -4.153 1.00 0.00 O ATOM 240 CB SER A 15 -13.781 8.893 -5.586 1.00 0.00 C ATOM 241 OG SER A 15 -13.867 8.689 -6.989 1.00 0.00 O ATOM 0 H SER A 15 -11.841 7.331 -6.115 1.00 0.00 H new ATOM 0 HA SER A 15 -13.387 7.495 -3.952 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.662 9.409 -5.204 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.916 9.503 -5.324 1.00 0.00 H new ATOM 0 HG SER A 15 -13.946 9.555 -7.441 1.00 0.00 H new ATOM 247 N MET A 16 -15.342 6.342 -6.306 1.00 0.00 N ATOM 248 CA MET A 16 -16.645 5.661 -6.489 1.00 0.00 C ATOM 249 C MET A 16 -16.627 4.317 -5.775 1.00 0.00 C ATOM 250 O MET A 16 -17.438 4.061 -4.908 1.00 0.00 O ATOM 251 CB MET A 16 -16.868 5.435 -7.986 1.00 0.00 C ATOM 252 CG MET A 16 -17.373 6.733 -8.620 1.00 0.00 C ATOM 253 SD MET A 16 -19.158 6.894 -8.870 1.00 0.00 S ATOM 254 CE MET A 16 -19.087 7.938 -10.347 1.00 0.00 C ATOM 0 H MET A 16 -14.763 6.419 -7.142 1.00 0.00 H new ATOM 0 HA MET A 16 -17.445 6.274 -6.075 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.939 5.121 -8.461 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.591 4.635 -8.142 1.00 0.00 H new ATOM 0 HG2 MET A 16 -17.043 7.564 -7.996 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.885 6.848 -9.588 1.00 0.00 H new ATOM 0 HE1 MET A 16 -20.099 8.165 -10.681 1.00 0.00 H new ATOM 0 HE2 MET A 16 -18.566 8.866 -10.112 1.00 0.00 H new ATOM 0 HE3 MET A 16 -18.553 7.412 -11.139 1.00 0.00 H new ATOM 264 N LEU A 17 -15.696 3.478 -6.153 1.00 0.00 N ATOM 265 CA LEU A 17 -15.613 2.151 -5.500 1.00 0.00 C ATOM 266 C LEU A 17 -15.360 2.365 -4.015 1.00 0.00 C ATOM 267 O LEU A 17 -16.086 1.879 -3.175 1.00 0.00 O ATOM 268 CB LEU A 17 -14.422 1.395 -6.121 1.00 0.00 C ATOM 269 CG LEU A 17 -14.527 -0.135 -5.882 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.630 -0.426 -4.382 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.750 -0.725 -6.619 1.00 0.00 C ATOM 0 H LEU A 17 -15.001 3.657 -6.877 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.533 1.582 -5.638 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.383 1.594 -7.192 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.491 1.767 -5.693 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.627 -0.606 -6.278 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.703 -1.502 -4.224 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.743 -0.045 -3.876 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.517 0.061 -3.977 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.802 -1.798 -6.436 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.660 -0.250 -6.252 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.652 -0.544 -7.689 1.00 0.00 H new ATOM 283 N LYS A 18 -14.321 3.112 -3.737 1.00 0.00 N ATOM 284 CA LYS A 18 -13.955 3.410 -2.330 1.00 0.00 C ATOM 285 C LYS A 18 -15.202 3.567 -1.464 1.00 0.00 C ATOM 286 O LYS A 18 -15.299 3.003 -0.398 1.00 0.00 O ATOM 287 CB LYS A 18 -13.186 4.739 -2.325 1.00 0.00 C ATOM 288 CG LYS A 18 -12.232 4.772 -1.132 1.00 0.00 C ATOM 289 CD LYS A 18 -10.864 4.232 -1.557 1.00 0.00 C ATOM 290 CE LYS A 18 -9.908 4.301 -0.369 1.00 0.00 C ATOM 291 NZ LYS A 18 -10.158 3.171 0.570 1.00 0.00 N ATOM 0 H LYS A 18 -13.708 3.530 -4.437 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.356 2.593 -1.928 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.627 4.851 -3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.884 5.575 -2.269 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.133 5.792 -0.760 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.634 4.173 -0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.958 3.203 -1.905 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.472 4.816 -2.390 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.877 4.267 -0.722 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.035 5.250 0.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.499 3.234 1.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.136 3.221 0.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.014 2.269 0.073 1.00 0.00 H new ATOM 305 N LYS A 19 -16.133 4.340 -1.939 1.00 0.00 N ATOM 306 CA LYS A 19 -17.366 4.536 -1.157 1.00 0.00 C ATOM 307 C LYS A 19 -18.219 3.273 -1.186 1.00 0.00 C ATOM 308 O LYS A 19 -18.772 2.864 -0.179 1.00 0.00 O ATOM 309 CB LYS A 19 -18.164 5.687 -1.784 1.00 0.00 C ATOM 310 CG LYS A 19 -17.781 6.995 -1.093 1.00 0.00 C ATOM 311 CD LYS A 19 -18.267 8.172 -1.941 1.00 0.00 C ATOM 312 CE LYS A 19 -17.820 9.478 -1.283 1.00 0.00 C ATOM 313 NZ LYS A 19 -18.002 10.622 -2.219 1.00 0.00 N ATOM 0 H LYS A 19 -16.089 4.838 -2.828 1.00 0.00 H new ATOM 0 HA LYS A 19 -17.104 4.764 -0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.956 5.751 -2.852 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -19.233 5.505 -1.678 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.226 7.039 -0.099 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.700 7.048 -0.961 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.862 8.101 -2.950 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.353 8.148 -2.031 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.396 9.649 -0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.773 9.404 -0.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.694 11.501 -1.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.434 10.464 -3.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.006 10.701 -2.479 1.00 0.00 H new ATOM 327 N HIS A 20 -18.292 2.663 -2.339 1.00 0.00 N ATOM 328 CA HIS A 20 -19.099 1.431 -2.456 1.00 0.00 C ATOM 329 C HIS A 20 -18.634 0.384 -1.459 1.00 0.00 C ATOM 330 O HIS A 20 -19.428 -0.192 -0.743 1.00 0.00 O ATOM 331 CB HIS A 20 -18.923 0.851 -3.867 1.00 0.00 C ATOM 332 CG HIS A 20 -19.664 -0.474 -3.948 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.729 -0.695 -4.616 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.374 -1.663 -3.316 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.125 -1.901 -4.451 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.314 -2.544 -3.644 1.00 0.00 N ATOM 0 H HIS A 20 -17.829 2.968 -3.195 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.141 1.682 -2.259 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.310 1.546 -4.612 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.865 0.706 -4.086 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.200 -0.005 -5.201 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.530 -1.847 -2.667 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.003 -2.329 -4.911 1.00 0.00 H new ATOM 344 N ILE A 21 -17.346 0.150 -1.430 1.00 0.00 N ATOM 345 CA ILE A 21 -16.824 -0.865 -0.483 1.00 0.00 C ATOM 346 C ILE A 21 -17.067 -0.450 0.967 1.00 0.00 C ATOM 347 O ILE A 21 -17.220 -1.288 1.833 1.00 0.00 O ATOM 348 CB ILE A 21 -15.314 -1.064 -0.729 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.934 -2.502 -0.398 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.503 -0.141 0.199 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.242 -3.399 -1.599 1.00 0.00 C ATOM 0 H ILE A 21 -16.648 0.612 -2.013 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.354 -1.802 -0.654 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.098 -0.835 -1.772 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.875 -2.561 -0.148 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.488 -2.844 0.477 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.438 -0.288 0.019 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.765 0.898 -0.002 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.731 -0.378 1.238 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.971 -4.428 -1.364 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.306 -3.348 -1.828 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.669 -3.061 -2.462 1.00 0.00 H new ATOM 363 N ARG A 22 -17.107 0.834 1.206 1.00 0.00 N ATOM 364 CA ARG A 22 -17.340 1.299 2.596 1.00 0.00 C ATOM 365 C ARG A 22 -18.780 1.047 3.022 1.00 0.00 C ATOM 366 O ARG A 22 -19.076 0.999 4.190 1.00 0.00 O ATOM 367 CB ARG A 22 -17.062 2.807 2.660 1.00 0.00 C ATOM 368 CG ARG A 22 -15.552 3.035 2.765 1.00 0.00 C ATOM 369 CD ARG A 22 -15.274 4.540 2.820 1.00 0.00 C ATOM 370 NE ARG A 22 -15.888 5.102 4.056 1.00 0.00 N ATOM 371 CZ ARG A 22 -16.230 6.360 4.087 1.00 0.00 C ATOM 372 NH1 ARG A 22 -17.310 6.736 3.459 1.00 0.00 N ATOM 373 NH2 ARG A 22 -15.481 7.201 4.746 1.00 0.00 N ATOM 0 H ARG A 22 -16.990 1.568 0.508 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.678 0.750 3.266 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.456 3.300 1.771 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.569 3.247 3.519 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.159 2.547 3.657 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.044 2.590 1.909 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.200 4.725 2.816 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.685 5.031 1.938 1.00 0.00 H new ATOM 0 HE ARG A 22 -16.040 4.508 4.871 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.872 6.050 2.955 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -17.593 7.716 3.473 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.644 6.871 5.226 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -15.733 8.189 4.781 1.00 0.00 H new ATOM 387 N THR A 23 -19.655 0.888 2.071 1.00 0.00 N ATOM 388 CA THR A 23 -21.072 0.638 2.444 1.00 0.00 C ATOM 389 C THR A 23 -21.260 -0.777 2.999 1.00 0.00 C ATOM 390 O THR A 23 -22.244 -1.057 3.655 1.00 0.00 O ATOM 391 CB THR A 23 -21.949 0.805 1.196 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.621 2.079 0.678 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.443 0.913 1.569 1.00 0.00 C ATOM 0 H THR A 23 -19.456 0.919 1.071 1.00 0.00 H new ATOM 0 HA THR A 23 -21.357 1.351 3.218 1.00 0.00 H new ATOM 0 HB THR A 23 -21.788 -0.037 0.523 1.00 0.00 H new ATOM 0 HG1 THR A 23 -22.150 2.250 -0.129 1.00 0.00 H new ATOM 0 HG21 THR A 23 -24.037 1.030 0.662 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.754 0.008 2.092 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.595 1.777 2.217 1.00 0.00 H new ATOM 401 N HIS A 24 -20.317 -1.647 2.729 1.00 0.00 N ATOM 402 CA HIS A 24 -20.449 -3.040 3.245 1.00 0.00 C ATOM 403 C HIS A 24 -20.059 -3.103 4.717 1.00 0.00 C ATOM 404 O HIS A 24 -19.953 -4.172 5.286 1.00 0.00 O ATOM 405 CB HIS A 24 -19.501 -3.961 2.455 1.00 0.00 C ATOM 406 CG HIS A 24 -20.121 -4.310 1.099 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.227 -4.934 0.920 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.654 -4.036 -0.175 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.476 -5.063 -0.333 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.530 -4.520 -1.046 1.00 0.00 N ATOM 0 H HIS A 24 -19.477 -1.456 2.183 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.485 -3.358 3.130 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.540 -3.468 2.309 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.309 -4.872 3.022 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.826 -5.280 1.669 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.737 -3.519 -0.417 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.348 -5.553 -0.739 1.00 0.00 H new ATOM 418 N THR A 25 -19.852 -1.957 5.310 1.00 0.00 N ATOM 419 CA THR A 25 -19.470 -1.932 6.737 1.00 0.00 C ATOM 420 C THR A 25 -20.695 -1.711 7.608 1.00 0.00 C ATOM 421 O THR A 25 -21.504 -2.597 7.794 1.00 0.00 O ATOM 422 CB THR A 25 -18.506 -0.758 6.933 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.168 0.355 6.395 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.253 -0.924 6.064 1.00 0.00 C ATOM 0 H THR A 25 -19.933 -1.044 4.863 1.00 0.00 H new ATOM 0 HA THR A 25 -19.009 -2.879 7.017 1.00 0.00 H new ATOM 0 HB THR A 25 -18.229 -0.679 7.984 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.851 0.514 5.482 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.586 -0.077 6.222 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.740 -1.846 6.337 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.542 -0.967 5.014 1.00 0.00 H new ATOM 432 N ASP A 26 -20.800 -0.528 8.123 1.00 0.00 N ATOM 433 CA ASP A 26 -21.951 -0.195 8.987 1.00 0.00 C ATOM 434 C ASP A 26 -22.175 1.297 8.948 1.00 0.00 C ATOM 435 O ASP A 26 -22.641 1.897 9.897 1.00 0.00 O ATOM 436 CB ASP A 26 -21.635 -0.624 10.428 1.00 0.00 C ATOM 437 CG ASP A 26 -21.760 -2.145 10.541 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.874 -2.578 10.788 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.736 -2.786 10.376 1.00 0.00 O ATOM 0 H ASP A 26 -20.131 0.229 7.981 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.845 -0.712 8.637 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.628 -0.309 10.701 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.320 -0.139 11.123 1.00 0.00 H new ATOM 444 N VAL A 27 -21.830 1.862 7.833 1.00 0.00 N ATOM 445 CA VAL A 27 -21.993 3.320 7.659 1.00 0.00 C ATOM 446 C VAL A 27 -23.303 3.657 6.939 1.00 0.00 C ATOM 447 O VAL A 27 -23.324 4.436 6.011 1.00 0.00 O ATOM 448 CB VAL A 27 -20.795 3.819 6.834 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.728 3.051 5.509 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.946 5.318 6.554 1.00 0.00 C ATOM 0 H VAL A 27 -21.439 1.371 7.029 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.031 3.806 8.634 1.00 0.00 H new ATOM 0 HB VAL A 27 -19.877 3.651 7.396 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.878 3.406 4.925 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.610 1.986 5.711 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.648 3.214 4.947 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.095 5.666 5.969 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.866 5.493 5.996 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.985 5.862 7.498 1.00 0.00 H new ATOM 460 N ARG A 28 -24.371 3.052 7.392 1.00 0.00 N ATOM 461 CA ARG A 28 -25.704 3.303 6.771 1.00 0.00 C ATOM 462 C ARG A 28 -26.666 3.954 7.798 1.00 0.00 C ATOM 463 O ARG A 28 -27.426 3.263 8.445 1.00 0.00 O ATOM 464 CB ARG A 28 -26.292 1.939 6.375 1.00 0.00 C ATOM 465 CG ARG A 28 -25.551 1.396 5.152 1.00 0.00 C ATOM 466 CD ARG A 28 -25.530 -0.133 5.217 1.00 0.00 C ATOM 467 NE ARG A 28 -25.343 -0.671 3.840 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.503 -1.947 3.624 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.553 -2.545 4.118 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.609 -2.584 2.919 1.00 0.00 N ATOM 0 H ARG A 28 -24.376 2.392 8.169 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.590 3.967 5.914 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.205 1.239 7.206 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.354 2.040 6.154 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.043 1.727 4.237 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.533 1.785 5.126 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.723 -0.472 5.867 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.461 -0.505 5.644 1.00 0.00 H new ATOM 0 HE ARG A 28 -25.092 -0.047 3.073 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -27.233 -2.015 4.663 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.694 -3.543 3.959 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -23.802 -2.084 2.547 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.717 -3.582 2.740 1.00 0.00 H new ATOM 484 N PRO A 29 -26.614 5.281 7.934 1.00 0.00 N ATOM 485 CA PRO A 29 -27.488 5.984 8.886 1.00 0.00 C ATOM 486 C PRO A 29 -28.970 5.852 8.530 1.00 0.00 C ATOM 487 O PRO A 29 -29.820 5.910 9.394 1.00 0.00 O ATOM 488 CB PRO A 29 -27.067 7.464 8.794 1.00 0.00 C ATOM 489 CG PRO A 29 -25.899 7.556 7.770 1.00 0.00 C ATOM 490 CD PRO A 29 -25.693 6.152 7.181 1.00 0.00 C ATOM 0 HA PRO A 29 -27.380 5.563 9.885 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -27.906 8.082 8.475 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -26.752 7.834 9.770 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.134 8.272 6.982 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -24.988 7.906 8.257 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -25.918 6.135 6.115 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.660 5.825 7.294 1.00 0.00 H new ATOM 498 N TYR A 30 -29.259 5.688 7.271 1.00 0.00 N ATOM 499 CA TYR A 30 -30.686 5.554 6.869 1.00 0.00 C ATOM 500 C TYR A 30 -31.235 4.186 7.264 1.00 0.00 C ATOM 501 O TYR A 30 -31.009 3.212 6.580 1.00 0.00 O ATOM 502 CB TYR A 30 -30.779 5.706 5.342 1.00 0.00 C ATOM 503 CG TYR A 30 -30.402 7.135 4.949 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.246 8.189 5.240 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.214 7.392 4.293 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.906 9.477 4.881 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.876 8.681 3.935 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.719 9.733 4.227 1.00 0.00 C ATOM 509 OH TYR A 30 -29.380 11.022 3.869 1.00 0.00 O ATOM 0 H TYR A 30 -28.580 5.641 6.511 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.271 6.323 7.374 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.112 4.995 4.854 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.790 5.479 5.004 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.179 8.004 5.752 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.544 6.578 4.058 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.575 10.292 5.114 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -27.944 8.868 3.422 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.510 11.018 3.418 1.00 0.00 H new ATOM 519 N HIS A 31 -31.949 4.143 8.366 1.00 0.00 N ATOM 520 CA HIS A 31 -32.529 2.845 8.833 1.00 0.00 C ATOM 521 C HIS A 31 -34.050 2.845 8.693 1.00 0.00 C ATOM 522 O HIS A 31 -34.699 3.812 9.035 1.00 0.00 O ATOM 523 CB HIS A 31 -32.195 2.676 10.327 1.00 0.00 C ATOM 524 CG HIS A 31 -30.679 2.642 10.523 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.948 1.655 10.281 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.826 3.621 10.993 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.731 1.906 10.546 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.558 3.141 11.006 1.00 0.00 N ATOM 0 H HIS A 31 -32.153 4.948 8.959 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.112 2.038 8.230 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.626 3.497 10.900 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.640 1.756 10.706 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.122 4.613 11.302 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.928 1.196 10.413 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.697 3.606 11.293 1.00 0.00 H new ATOM 536 N CYS A 32 -34.600 1.761 8.194 1.00 0.00 N ATOM 537 CA CYS A 32 -36.077 1.721 8.044 1.00 0.00 C ATOM 538 C CYS A 32 -36.739 1.922 9.403 1.00 0.00 C ATOM 539 O CYS A 32 -36.210 1.509 10.416 1.00 0.00 O ATOM 540 CB CYS A 32 -36.502 0.345 7.495 1.00 0.00 C ATOM 541 SG CYS A 32 -38.243 -0.110 7.736 1.00 0.00 S ATOM 0 H CYS A 32 -34.098 0.925 7.893 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.384 2.512 7.359 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.286 0.321 6.427 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.880 -0.418 7.964 1.00 0.00 H new ATOM 546 N THR A 33 -37.882 2.553 9.410 1.00 0.00 N ATOM 547 CA THR A 33 -38.572 2.778 10.705 1.00 0.00 C ATOM 548 C THR A 33 -39.305 1.517 11.160 1.00 0.00 C ATOM 549 O THR A 33 -40.126 1.561 12.056 1.00 0.00 O ATOM 550 CB THR A 33 -39.583 3.915 10.529 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.926 4.879 9.731 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.840 4.629 11.863 1.00 0.00 C ATOM 0 H THR A 33 -38.360 2.917 8.586 1.00 0.00 H new ATOM 0 HA THR A 33 -37.831 3.035 11.462 1.00 0.00 H new ATOM 0 HB THR A 33 -40.514 3.521 10.121 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.525 5.640 9.578 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.561 5.432 11.713 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.236 3.917 12.587 1.00 0.00 H new ATOM 0 HG23 THR A 33 -38.905 5.046 12.239 1.00 0.00 H new ATOM 560 N TYR A 34 -38.991 0.414 10.529 1.00 0.00 N ATOM 561 CA TYR A 34 -39.649 -0.869 10.901 1.00 0.00 C ATOM 562 C TYR A 34 -38.628 -2.004 10.903 1.00 0.00 C ATOM 563 O TYR A 34 -38.298 -2.548 11.938 1.00 0.00 O ATOM 564 CB TYR A 34 -40.739 -1.202 9.865 1.00 0.00 C ATOM 565 CG TYR A 34 -41.733 -0.040 9.748 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.399 1.106 9.055 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.994 -0.142 10.302 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.311 2.132 8.918 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.905 0.887 10.164 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.570 2.030 9.471 1.00 0.00 C ATOM 571 OH TYR A 34 -44.482 3.057 9.330 1.00 0.00 O ATOM 0 H TYR A 34 -38.308 0.349 9.774 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.084 -0.763 11.895 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.281 -1.397 8.895 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.264 -2.111 10.159 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.416 1.200 8.617 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.270 -1.033 10.847 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.036 3.023 8.373 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.888 0.795 10.603 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.318 2.816 9.781 1.00 0.00 H new ATOM 581 N CYS A 35 -38.148 -2.335 9.735 1.00 0.00 N ATOM 582 CA CYS A 35 -37.146 -3.429 9.630 1.00 0.00 C ATOM 583 C CYS A 35 -35.859 -3.074 10.358 1.00 0.00 C ATOM 584 O CYS A 35 -35.827 -2.174 11.174 1.00 0.00 O ATOM 585 CB CYS A 35 -36.794 -3.628 8.146 1.00 0.00 C ATOM 586 SG CYS A 35 -38.141 -3.861 6.984 1.00 0.00 S ATOM 0 H CYS A 35 -38.407 -1.895 8.852 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.575 -4.327 10.074 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.218 -2.762 7.820 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -36.136 -4.494 8.072 1.00 0.00 H new ATOM 591 N ASN A 36 -34.822 -3.805 10.038 1.00 0.00 N ATOM 592 CA ASN A 36 -33.505 -3.563 10.673 1.00 0.00 C ATOM 593 C ASN A 36 -32.467 -3.289 9.595 1.00 0.00 C ATOM 594 O ASN A 36 -31.290 -3.160 9.872 1.00 0.00 O ATOM 595 CB ASN A 36 -33.097 -4.824 11.449 1.00 0.00 C ATOM 596 CG ASN A 36 -32.051 -4.456 12.502 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.271 -3.541 12.323 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.999 -5.141 13.611 1.00 0.00 N ATOM 0 H ASN A 36 -34.838 -4.564 9.357 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.568 -2.707 11.345 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.970 -5.268 11.927 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.694 -5.571 10.765 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -31.306 -4.908 14.323 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -32.651 -5.910 13.767 1.00 0.00 H new ATOM 605 N PHE A 37 -32.932 -3.209 8.374 1.00 0.00 N ATOM 606 CA PHE A 37 -32.006 -2.945 7.248 1.00 0.00 C ATOM 607 C PHE A 37 -31.678 -1.463 7.167 1.00 0.00 C ATOM 608 O PHE A 37 -32.389 -0.640 7.713 1.00 0.00 O ATOM 609 CB PHE A 37 -32.697 -3.372 5.946 1.00 0.00 C ATOM 610 CG PHE A 37 -31.637 -3.707 4.898 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.963 -4.915 4.941 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.340 -2.808 3.890 1.00 0.00 C ATOM 613 CE1 PHE A 37 -30.009 -5.217 3.991 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.385 -3.111 2.942 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.722 -4.315 2.992 1.00 0.00 C ATOM 0 H PHE A 37 -33.913 -3.316 8.115 1.00 0.00 H new ATOM 0 HA PHE A 37 -31.082 -3.503 7.400 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.334 -4.238 6.126 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.343 -2.572 5.584 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.185 -5.626 5.723 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.859 -1.862 3.845 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.487 -6.162 4.031 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.158 -2.402 2.160 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.976 -4.552 2.248 1.00 0.00 H new ATOM 625 N SER A 38 -30.609 -1.144 6.488 1.00 0.00 N ATOM 626 CA SER A 38 -30.232 0.278 6.371 1.00 0.00 C ATOM 627 C SER A 38 -29.580 0.565 5.026 1.00 0.00 C ATOM 628 O SER A 38 -29.160 -0.341 4.334 1.00 0.00 O ATOM 629 CB SER A 38 -29.234 0.591 7.487 1.00 0.00 C ATOM 630 OG SER A 38 -29.218 2.009 7.553 1.00 0.00 O ATOM 0 H SER A 38 -29.991 -1.805 6.017 1.00 0.00 H new ATOM 0 HA SER A 38 -31.126 0.896 6.452 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.546 0.152 8.435 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.245 0.192 7.261 1.00 0.00 H new ATOM 0 HG SER A 38 -28.371 2.309 7.945 1.00 0.00 H new ATOM 636 N PHE A 39 -29.511 1.828 4.683 1.00 0.00 N ATOM 637 CA PHE A 39 -28.894 2.211 3.393 1.00 0.00 C ATOM 638 C PHE A 39 -27.924 3.377 3.572 1.00 0.00 C ATOM 639 O PHE A 39 -27.970 4.084 4.559 1.00 0.00 O ATOM 640 CB PHE A 39 -30.020 2.647 2.460 1.00 0.00 C ATOM 641 CG PHE A 39 -31.223 1.722 2.659 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.063 1.890 3.746 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.491 0.709 1.755 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.152 1.064 3.923 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.583 -0.116 1.935 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.412 0.062 3.019 1.00 0.00 C ATOM 0 H PHE A 39 -29.858 2.604 5.246 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.338 1.365 2.989 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.301 3.679 2.667 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.685 2.610 1.423 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.864 2.674 4.461 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.842 0.563 0.904 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.802 1.204 4.774 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.787 -0.903 1.224 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.266 -0.585 3.159 1.00 0.00 H new ATOM 656 N LYS A 40 -27.058 3.548 2.613 1.00 0.00 N ATOM 657 CA LYS A 40 -26.072 4.654 2.693 1.00 0.00 C ATOM 658 C LYS A 40 -26.641 5.934 2.088 1.00 0.00 C ATOM 659 O LYS A 40 -26.132 7.011 2.327 1.00 0.00 O ATOM 660 CB LYS A 40 -24.830 4.212 1.889 1.00 0.00 C ATOM 661 CG LYS A 40 -23.827 5.373 1.734 1.00 0.00 C ATOM 662 CD LYS A 40 -23.411 5.876 3.114 1.00 0.00 C ATOM 663 CE LYS A 40 -22.124 6.693 2.981 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.175 7.551 1.765 1.00 0.00 N ATOM 0 H LYS A 40 -26.993 2.967 1.777 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.822 4.861 3.734 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.347 3.374 2.392 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.137 3.859 0.905 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -22.951 5.039 1.178 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.278 6.183 1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.203 6.489 3.545 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.255 5.035 3.790 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -21.987 7.314 3.866 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.265 6.024 2.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.486 8.325 1.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.944 6.980 0.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.130 7.949 1.660 1.00 0.00 H new ATOM 678 N THR A 41 -27.693 5.793 1.320 1.00 0.00 N ATOM 679 CA THR A 41 -28.309 6.993 0.689 1.00 0.00 C ATOM 680 C THR A 41 -29.809 7.045 0.914 1.00 0.00 C ATOM 681 O THR A 41 -30.443 6.038 1.164 1.00 0.00 O ATOM 682 CB THR A 41 -28.054 6.913 -0.814 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.024 6.010 -1.309 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.707 6.229 -1.101 1.00 0.00 C ATOM 0 H THR A 41 -28.146 4.905 1.106 1.00 0.00 H new ATOM 0 HA THR A 41 -27.868 7.884 1.135 1.00 0.00 H new ATOM 0 HB THR A 41 -28.077 7.912 -1.248 1.00 0.00 H new ATOM 0 HG1 THR A 41 -28.916 5.913 -2.278 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.545 6.182 -2.178 1.00 0.00 H new ATOM 0 HG22 THR A 41 -25.903 6.800 -0.637 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.717 5.219 -0.691 1.00 0.00 H new ATOM 692 N LYS A 42 -30.347 8.228 0.819 1.00 0.00 N ATOM 693 CA LYS A 42 -31.797 8.389 1.020 1.00 0.00 C ATOM 694 C LYS A 42 -32.552 7.866 -0.193 1.00 0.00 C ATOM 695 O LYS A 42 -33.720 7.540 -0.112 1.00 0.00 O ATOM 696 CB LYS A 42 -32.098 9.888 1.187 1.00 0.00 C ATOM 697 CG LYS A 42 -33.535 10.064 1.688 1.00 0.00 C ATOM 698 CD LYS A 42 -33.895 11.553 1.666 1.00 0.00 C ATOM 699 CE LYS A 42 -35.393 11.717 1.937 1.00 0.00 C ATOM 700 NZ LYS A 42 -35.818 13.121 1.682 1.00 0.00 N ATOM 0 H LYS A 42 -29.837 9.087 0.610 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.110 7.831 1.903 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.398 10.335 1.893 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.966 10.405 0.237 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.224 9.501 1.058 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.632 9.669 2.699 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.317 12.090 2.418 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.639 11.986 0.699 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -35.960 11.038 1.301 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.614 11.446 2.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -36.836 13.215 1.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -35.289 13.763 2.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -35.625 13.367 0.690 1.00 0.00 H new ATOM 714 N GLY A 43 -31.866 7.790 -1.302 1.00 0.00 N ATOM 715 CA GLY A 43 -32.529 7.287 -2.536 1.00 0.00 C ATOM 716 C GLY A 43 -33.002 5.850 -2.325 1.00 0.00 C ATOM 717 O GLY A 43 -34.176 5.554 -2.438 1.00 0.00 O ATOM 0 H GLY A 43 -30.886 8.052 -1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.376 7.924 -2.789 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -31.835 7.331 -3.375 1.00 0.00 H new ATOM 721 N ASN A 44 -32.075 4.984 -2.020 1.00 0.00 N ATOM 722 CA ASN A 44 -32.445 3.572 -1.798 1.00 0.00 C ATOM 723 C ASN A 44 -33.549 3.464 -0.753 1.00 0.00 C ATOM 724 O ASN A 44 -34.441 2.648 -0.871 1.00 0.00 O ATOM 725 CB ASN A 44 -31.206 2.822 -1.295 1.00 0.00 C ATOM 726 CG ASN A 44 -30.226 2.633 -2.453 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.572 2.113 -3.497 1.00 0.00 O ATOM 728 ND2 ASN A 44 -28.994 3.040 -2.314 1.00 0.00 N ATOM 0 H ASN A 44 -31.083 5.199 -1.917 1.00 0.00 H new ATOM 0 HA ASN A 44 -32.807 3.143 -2.732 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.731 3.381 -0.489 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.494 1.854 -0.885 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.328 2.921 -3.078 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -28.697 3.477 -1.442 1.00 0.00 H new ATOM 735 N LEU A 45 -33.469 4.291 0.256 1.00 0.00 N ATOM 736 CA LEU A 45 -34.508 4.248 1.315 1.00 0.00 C ATOM 737 C LEU A 45 -35.886 4.406 0.689 1.00 0.00 C ATOM 738 O LEU A 45 -36.757 3.581 0.879 1.00 0.00 O ATOM 739 CB LEU A 45 -34.245 5.422 2.295 1.00 0.00 C ATOM 740 CG LEU A 45 -35.152 5.336 3.557 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.632 5.591 3.183 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.991 3.958 4.239 1.00 0.00 C ATOM 0 H LEU A 45 -32.735 4.987 0.388 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.469 3.295 1.843 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.198 5.414 2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.422 6.368 1.784 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.842 6.109 4.261 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.250 5.527 4.079 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.731 6.584 2.745 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.959 4.842 2.462 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.631 3.911 5.120 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.277 3.171 3.541 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.952 3.819 4.537 1.00 0.00 H new ATOM 754 N THR A 46 -36.059 5.465 -0.054 1.00 0.00 N ATOM 755 CA THR A 46 -37.372 5.691 -0.701 1.00 0.00 C ATOM 756 C THR A 46 -37.798 4.450 -1.466 1.00 0.00 C ATOM 757 O THR A 46 -38.966 4.119 -1.523 1.00 0.00 O ATOM 758 CB THR A 46 -37.233 6.855 -1.686 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.143 8.018 -0.883 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.523 7.043 -2.495 1.00 0.00 C ATOM 0 H THR A 46 -35.351 6.176 -0.237 1.00 0.00 H new ATOM 0 HA THR A 46 -38.119 5.916 0.060 1.00 0.00 H new ATOM 0 HB THR A 46 -36.388 6.676 -2.351 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.050 8.806 -1.458 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.400 7.876 -3.188 1.00 0.00 H new ATOM 0 HG22 THR A 46 -38.737 6.133 -3.056 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.350 7.254 -1.817 1.00 0.00 H new ATOM 768 N LYS A 47 -36.837 3.782 -2.043 1.00 0.00 N ATOM 769 CA LYS A 47 -37.163 2.556 -2.812 1.00 0.00 C ATOM 770 C LYS A 47 -37.759 1.496 -1.893 1.00 0.00 C ATOM 771 O LYS A 47 -38.694 0.810 -2.258 1.00 0.00 O ATOM 772 CB LYS A 47 -35.860 2.010 -3.423 1.00 0.00 C ATOM 773 CG LYS A 47 -35.980 1.961 -4.957 1.00 0.00 C ATOM 774 CD LYS A 47 -36.938 0.834 -5.372 1.00 0.00 C ATOM 775 CE LYS A 47 -36.730 0.526 -6.857 1.00 0.00 C ATOM 776 NZ LYS A 47 -36.811 1.775 -7.666 1.00 0.00 N ATOM 0 H LYS A 47 -35.849 4.032 -2.014 1.00 0.00 H new ATOM 0 HA LYS A 47 -37.888 2.796 -3.590 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.020 2.643 -3.135 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.656 1.013 -3.034 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.345 2.917 -5.332 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -34.998 1.798 -5.402 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -36.753 -0.058 -4.773 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -37.971 1.131 -5.190 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.759 0.053 -7.004 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -37.485 -0.184 -7.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -36.957 1.532 -8.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -37.607 2.355 -7.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -35.926 2.311 -7.566 1.00 0.00 H new ATOM 790 N HIS A 48 -37.207 1.378 -0.714 1.00 0.00 N ATOM 791 CA HIS A 48 -37.734 0.367 0.237 1.00 0.00 C ATOM 792 C HIS A 48 -39.151 0.728 0.665 1.00 0.00 C ATOM 793 O HIS A 48 -40.017 -0.122 0.729 1.00 0.00 O ATOM 794 CB HIS A 48 -36.830 0.339 1.481 1.00 0.00 C ATOM 795 CG HIS A 48 -37.455 -0.579 2.533 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.869 -1.767 2.312 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.698 -0.355 3.887 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.337 -2.297 3.375 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.255 -1.464 4.387 1.00 0.00 N ATOM 0 H HIS A 48 -36.422 1.934 -0.375 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.748 -0.608 -0.250 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.835 -0.017 1.215 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.712 1.345 1.883 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.831 -2.232 1.405 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.477 0.550 4.434 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.745 -3.295 3.434 1.00 0.00 H new ATOM 807 N MET A 49 -39.363 1.984 0.952 1.00 0.00 N ATOM 808 CA MET A 49 -40.716 2.415 1.376 1.00 0.00 C ATOM 809 C MET A 49 -41.710 2.244 0.233 1.00 0.00 C ATOM 810 O MET A 49 -42.876 1.982 0.453 1.00 0.00 O ATOM 811 CB MET A 49 -40.656 3.899 1.767 1.00 0.00 C ATOM 812 CG MET A 49 -40.095 4.020 3.187 1.00 0.00 C ATOM 813 SD MET A 49 -39.844 5.688 3.844 1.00 0.00 S ATOM 814 CE MET A 49 -39.994 5.266 5.598 1.00 0.00 C ATOM 0 H MET A 49 -38.660 2.722 0.910 1.00 0.00 H new ATOM 0 HA MET A 49 -41.040 1.806 2.220 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.027 4.448 1.066 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.651 4.342 1.716 1.00 0.00 H new ATOM 0 HG2 MET A 49 -40.768 3.490 3.861 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.138 3.499 3.217 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.870 6.166 6.201 1.00 0.00 H new ATOM 0 HE2 MET A 49 -40.978 4.836 5.786 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.225 4.541 5.865 1.00 0.00 H new ATOM 824 N LYS A 50 -41.227 2.396 -0.973 1.00 0.00 N ATOM 825 CA LYS A 50 -42.126 2.246 -2.143 1.00 0.00 C ATOM 826 C LYS A 50 -42.995 1.005 -1.988 1.00 0.00 C ATOM 827 O LYS A 50 -44.206 1.082 -2.026 1.00 0.00 O ATOM 828 CB LYS A 50 -41.256 2.090 -3.400 1.00 0.00 C ATOM 829 CG LYS A 50 -42.041 2.568 -4.627 1.00 0.00 C ATOM 830 CD LYS A 50 -43.271 1.676 -4.825 1.00 0.00 C ATOM 831 CE LYS A 50 -43.720 1.764 -6.285 1.00 0.00 C ATOM 832 NZ LYS A 50 -43.871 3.189 -6.696 1.00 0.00 N ATOM 0 H LYS A 50 -40.255 2.616 -1.192 1.00 0.00 H new ATOM 0 HA LYS A 50 -42.772 3.121 -2.221 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.338 2.668 -3.294 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.963 1.048 -3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.348 3.605 -4.494 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -41.407 2.534 -5.513 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -43.034 0.644 -4.566 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -44.077 1.994 -4.163 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -42.991 1.269 -6.927 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -44.667 1.239 -6.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -44.453 3.242 -7.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -44.332 3.723 -5.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -42.933 3.597 -6.886 1.00 0.00 H new ATOM 846 N SER A 51 -42.356 -0.119 -1.814 1.00 0.00 N ATOM 847 CA SER A 51 -43.126 -1.374 -1.654 1.00 0.00 C ATOM 848 C SER A 51 -44.233 -1.197 -0.622 1.00 0.00 C ATOM 849 O SER A 51 -44.091 -0.442 0.318 1.00 0.00 O ATOM 850 CB SER A 51 -42.167 -2.473 -1.171 1.00 0.00 C ATOM 851 OG SER A 51 -42.991 -3.621 -1.041 1.00 0.00 O ATOM 0 H SER A 51 -41.342 -0.218 -1.777 1.00 0.00 H new ATOM 0 HA SER A 51 -43.577 -1.642 -2.609 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.361 -2.640 -1.885 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.702 -2.207 -0.222 1.00 0.00 H new ATOM 0 HG SER A 51 -42.450 -4.379 -0.735 1.00 0.00 H new ATOM 857 N LYS A 52 -45.317 -1.895 -0.815 1.00 0.00 N ATOM 858 CA LYS A 52 -46.437 -1.774 0.149 1.00 0.00 C ATOM 859 C LYS A 52 -46.201 -2.668 1.363 1.00 0.00 C ATOM 860 O LYS A 52 -47.116 -3.280 1.878 1.00 0.00 O ATOM 861 CB LYS A 52 -47.738 -2.207 -0.554 1.00 0.00 C ATOM 862 CG LYS A 52 -47.467 -3.449 -1.411 1.00 0.00 C ATOM 863 CD LYS A 52 -47.333 -3.027 -2.879 1.00 0.00 C ATOM 864 CE LYS A 52 -47.043 -4.260 -3.741 1.00 0.00 C ATOM 865 NZ LYS A 52 -48.311 -4.835 -4.271 1.00 0.00 N ATOM 0 H LYS A 52 -45.472 -2.537 -1.592 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.509 -0.740 0.488 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -48.509 -2.424 0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.114 -1.396 -1.178 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -46.555 -3.944 -1.077 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.279 -4.167 -1.299 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -48.250 -2.543 -3.215 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -46.530 -2.298 -2.987 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -46.387 -3.987 -4.568 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -46.516 -5.009 -3.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -48.097 -5.670 -4.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -48.924 -5.113 -3.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -48.799 -4.124 -4.852 1.00 0.00 H new ATOM 879 N ALA A 53 -44.972 -2.725 1.799 1.00 0.00 N ATOM 880 CA ALA A 53 -44.654 -3.571 2.976 1.00 0.00 C ATOM 881 C ALA A 53 -45.185 -2.936 4.255 1.00 0.00 C ATOM 882 O ALA A 53 -46.080 -3.460 4.887 1.00 0.00 O ATOM 883 CB ALA A 53 -43.128 -3.700 3.084 1.00 0.00 C ATOM 0 H ALA A 53 -44.182 -2.225 1.392 1.00 0.00 H new ATOM 0 HA ALA A 53 -45.121 -4.548 2.850 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.875 -4.319 3.945 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.737 -4.162 2.177 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.687 -2.711 3.207 1.00 0.00 H new ATOM 889 N HIS A 54 -44.623 -1.814 4.617 1.00 0.00 N ATOM 890 CA HIS A 54 -45.083 -1.136 5.846 1.00 0.00 C ATOM 891 C HIS A 54 -44.724 0.344 5.829 1.00 0.00 C ATOM 892 O HIS A 54 -43.636 0.726 6.205 1.00 0.00 O ATOM 893 CB HIS A 54 -44.402 -1.798 7.049 1.00 0.00 C ATOM 894 CG HIS A 54 -42.961 -2.188 6.698 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.584 -3.367 6.376 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.793 -1.428 6.719 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.319 -3.413 6.205 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.780 -2.239 6.403 1.00 0.00 N ATOM 0 H HIS A 54 -43.870 -1.346 4.113 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.168 -1.224 5.910 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.404 -1.115 7.898 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.962 -2.683 7.351 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -43.211 -4.165 6.270 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.720 -0.375 6.949 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.769 -4.302 5.933 1.00 0.00 H new ATOM 906 N SER A 55 -45.652 1.149 5.389 1.00 0.00 N ATOM 907 CA SER A 55 -45.392 2.612 5.335 1.00 0.00 C ATOM 908 C SER A 55 -46.631 3.396 5.755 1.00 0.00 C ATOM 909 O SER A 55 -47.096 4.259 5.039 1.00 0.00 O ATOM 910 CB SER A 55 -45.034 2.990 3.891 1.00 0.00 C ATOM 911 OG SER A 55 -44.016 2.068 3.532 1.00 0.00 O ATOM 0 H SER A 55 -46.574 0.857 5.066 1.00 0.00 H new ATOM 0 HA SER A 55 -44.576 2.854 6.016 1.00 0.00 H new ATOM 0 HB2 SER A 55 -45.898 2.906 3.232 1.00 0.00 H new ATOM 0 HB3 SER A 55 -44.681 4.019 3.825 1.00 0.00 H new ATOM 0 HG SER A 55 -43.786 2.186 2.587 1.00 0.00 H new ATOM 917 N LYS A 56 -47.144 3.080 6.914 1.00 0.00 N ATOM 918 CA LYS A 56 -48.351 3.795 7.398 1.00 0.00 C ATOM 919 C LYS A 56 -48.033 5.256 7.694 1.00 0.00 C ATOM 920 O LYS A 56 -48.027 6.085 6.805 1.00 0.00 O ATOM 921 CB LYS A 56 -48.824 3.122 8.695 1.00 0.00 C ATOM 922 CG LYS A 56 -49.329 1.713 8.375 1.00 0.00 C ATOM 923 CD LYS A 56 -49.854 1.065 9.657 1.00 0.00 C ATOM 924 CE LYS A 56 -49.641 -0.448 9.580 1.00 0.00 C ATOM 925 NZ LYS A 56 -48.189 -0.776 9.663 1.00 0.00 N ATOM 0 H LYS A 56 -46.780 2.362 7.540 1.00 0.00 H new ATOM 0 HA LYS A 56 -49.122 3.753 6.629 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -48.006 3.074 9.413 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -49.618 3.710 9.156 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -50.119 1.758 7.626 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -48.524 1.112 7.953 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -49.335 1.474 10.524 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -50.913 1.289 9.785 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -50.178 -0.938 10.392 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -50.054 -0.832 8.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -48.070 -1.723 10.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -47.774 -0.760 8.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -47.708 -0.074 10.262 1.00 0.00 H new ATOM 939 N LYS A 57 -47.774 5.547 8.940 1.00 0.00 N ATOM 940 CA LYS A 57 -47.456 6.944 9.310 1.00 0.00 C ATOM 941 C LYS A 57 -46.297 7.476 8.475 1.00 0.00 C ATOM 942 O LYS A 57 -46.332 8.663 8.194 1.00 0.00 O ATOM 943 CB LYS A 57 -47.052 6.971 10.790 1.00 0.00 C ATOM 944 CG LYS A 57 -46.946 8.425 11.255 1.00 0.00 C ATOM 945 CD LYS A 57 -46.465 8.454 12.706 1.00 0.00 C ATOM 946 CE LYS A 57 -44.937 8.518 12.729 1.00 0.00 C ATOM 947 NZ LYS A 57 -44.471 9.923 12.551 1.00 0.00 N ATOM 948 OXT LYS A 57 -45.438 6.667 8.163 1.00 0.00 O ATOM 0 H LYS A 57 -47.770 4.878 9.710 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.331 7.569 9.130 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.789 6.437 11.390 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -46.098 6.462 10.929 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -46.252 8.974 10.618 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -47.914 8.918 11.170 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -46.885 9.317 13.223 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -46.812 7.566 13.234 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -44.565 8.122 13.674 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -44.529 7.890 11.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -43.431 9.949 12.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -44.811 10.288 11.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -44.845 10.513 13.321 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.437 -4.437 -3.024 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.841 -1.791 6.272 1.00 0.00 ZN