USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=18 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 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 55 SER OG : rot 180:sc= -0.237 USER MOD Set 1.3: A 56 LYS NZ :NH3+ 168:sc= -0.903 (180deg=-1.52) USER MOD Set 2.1: A 31 HIS :FLIP no HD1:sc= -1.11 F(o=-8.4!,f=-5.3) USER MOD Set 2.2: A 38 SER OG : rot 97:sc= -4.18! USER MOD Single : A 1 LYS N :NH3+ -112:sc= 0.526 (180deg=-0.15) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -155:sc= -0.0273 (180deg=-0.249) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.541! 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= 0.0403 USER MOD Single : A 25 THR OG1 : rot -113:sc= -0.237 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 73:sc= 0.637 USER MOD Single : A 36 ASN : amide:sc= -0.544 X(o=-0.54,f=-0.69) USER MOD Single : A 40 LYS NZ :NH3+ -109:sc= -0.033 (180deg=-1.44!) 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= -0.0133 K(o=-0.013,f=-1.6!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.00126 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 168:sc=-0.00986 (180deg=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.087 -4.930 -10.360 1.00 0.00 N ATOM 2 CA LYS A 1 -8.486 -5.709 -9.161 1.00 0.00 C ATOM 3 C LYS A 1 -9.400 -4.871 -8.276 1.00 0.00 C ATOM 4 O LYS A 1 -8.949 -4.224 -7.352 1.00 0.00 O ATOM 5 CB LYS A 1 -7.240 -6.094 -8.347 1.00 0.00 C ATOM 6 CG LYS A 1 -6.524 -7.254 -9.042 1.00 0.00 C ATOM 7 CD LYS A 1 -5.094 -7.356 -8.505 1.00 0.00 C ATOM 8 CE LYS A 1 -4.142 -6.663 -9.481 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.828 -6.396 -8.830 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.520 -5.351 -11.207 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.410 -3.947 -10.258 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.052 -4.946 -10.456 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.008 -6.607 -9.491 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.570 -5.239 -8.258 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.526 -6.381 -7.335 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.059 -8.187 -8.864 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.510 -7.095 -10.120 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.028 -6.891 -7.521 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.812 -8.402 -8.383 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.997 -7.288 -10.362 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.582 -5.726 -9.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.194 -5.925 -9.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.969 -5.782 -8.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.403 -7.295 -8.525 1.00 0.00 H new ATOM 25 N TYR A 2 -10.671 -4.898 -8.570 1.00 0.00 N ATOM 26 CA TYR A 2 -11.623 -4.107 -7.751 1.00 0.00 C ATOM 27 C TYR A 2 -13.002 -4.755 -7.738 1.00 0.00 C ATOM 28 O TYR A 2 -14.000 -4.102 -7.981 1.00 0.00 O ATOM 29 CB TYR A 2 -11.740 -2.706 -8.367 1.00 0.00 C ATOM 30 CG TYR A 2 -10.353 -2.066 -8.431 1.00 0.00 C ATOM 31 CD1 TYR A 2 -9.776 -1.539 -7.295 1.00 0.00 C ATOM 32 CD2 TYR A 2 -9.659 -2.011 -9.623 1.00 0.00 C ATOM 33 CE1 TYR A 2 -8.524 -0.963 -7.349 1.00 0.00 C ATOM 34 CE2 TYR A 2 -8.406 -1.435 -9.677 1.00 0.00 C ATOM 35 CZ TYR A 2 -7.828 -0.907 -8.540 1.00 0.00 C ATOM 36 OH TYR A 2 -6.575 -0.331 -8.595 1.00 0.00 O ATOM 0 H TYR A 2 -11.086 -5.429 -9.335 1.00 0.00 H new ATOM 0 HA TYR A 2 -11.254 -4.058 -6.726 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.170 -2.770 -9.366 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -12.411 -2.088 -7.770 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -10.308 -1.578 -6.356 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.100 -2.422 -10.520 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.084 -0.552 -6.452 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -7.874 -1.397 -10.616 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.232 -0.380 -9.512 1.00 0.00 H new ATOM 46 N ILE A 3 -13.029 -6.033 -7.453 1.00 0.00 N ATOM 47 CA ILE A 3 -14.328 -6.761 -7.414 1.00 0.00 C ATOM 48 C ILE A 3 -14.718 -7.069 -5.971 1.00 0.00 C ATOM 49 O ILE A 3 -14.204 -7.999 -5.382 1.00 0.00 O ATOM 50 CB ILE A 3 -14.153 -8.095 -8.159 1.00 0.00 C ATOM 51 CG1 ILE A 3 -13.462 -7.856 -9.508 1.00 0.00 C ATOM 52 CG2 ILE A 3 -15.548 -8.742 -8.393 1.00 0.00 C ATOM 53 CD1 ILE A 3 -14.200 -6.764 -10.290 1.00 0.00 C ATOM 0 H ILE A 3 -12.207 -6.601 -7.246 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.101 -6.146 -7.875 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.536 -8.764 -7.559 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -12.425 -7.562 -9.347 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.445 -8.780 -10.086 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.426 -9.688 -8.921 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.031 -8.922 -7.433 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.165 -8.070 -8.990 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.702 -6.601 -11.246 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -15.230 -7.075 -10.465 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.194 -5.838 -9.716 1.00 0.00 H new ATOM 65 N CYS A 4 -15.617 -6.293 -5.415 1.00 0.00 N ATOM 66 CA CYS A 4 -16.013 -6.570 -4.013 1.00 0.00 C ATOM 67 C CYS A 4 -16.333 -8.049 -3.827 1.00 0.00 C ATOM 68 O CYS A 4 -17.211 -8.585 -4.468 1.00 0.00 O ATOM 69 CB CYS A 4 -17.258 -5.757 -3.654 1.00 0.00 C ATOM 70 SG CYS A 4 -18.219 -6.349 -2.243 1.00 0.00 S ATOM 0 H CYS A 4 -16.079 -5.502 -5.863 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.181 -6.293 -3.366 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -16.951 -4.731 -3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -17.912 -5.729 -4.526 1.00 0.00 H new ATOM 75 N GLU A 5 -15.619 -8.671 -2.940 1.00 0.00 N ATOM 76 CA GLU A 5 -15.851 -10.115 -2.685 1.00 0.00 C ATOM 77 C GLU A 5 -17.292 -10.400 -2.259 1.00 0.00 C ATOM 78 O GLU A 5 -17.768 -11.510 -2.397 1.00 0.00 O ATOM 79 CB GLU A 5 -14.911 -10.556 -1.554 1.00 0.00 C ATOM 80 CG GLU A 5 -13.510 -10.785 -2.126 1.00 0.00 C ATOM 81 CD GLU A 5 -13.404 -12.220 -2.648 1.00 0.00 C ATOM 82 OE1 GLU A 5 -14.411 -12.687 -3.155 1.00 0.00 O ATOM 83 OE2 GLU A 5 -12.323 -12.768 -2.508 1.00 0.00 O ATOM 0 H GLU A 5 -14.883 -8.242 -2.379 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.661 -10.662 -3.609 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.879 -9.795 -0.774 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.282 -11.471 -1.092 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.314 -10.078 -2.932 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.758 -10.609 -1.357 1.00 0.00 H new ATOM 90 N GLU A 6 -17.965 -9.404 -1.750 1.00 0.00 N ATOM 91 CA GLU A 6 -19.361 -9.624 -1.318 1.00 0.00 C ATOM 92 C GLU A 6 -20.344 -9.422 -2.470 1.00 0.00 C ATOM 93 O GLU A 6 -20.962 -10.361 -2.933 1.00 0.00 O ATOM 94 CB GLU A 6 -19.687 -8.620 -0.202 1.00 0.00 C ATOM 95 CG GLU A 6 -20.881 -9.134 0.605 1.00 0.00 C ATOM 96 CD GLU A 6 -21.157 -8.178 1.767 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.189 -7.602 2.236 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.321 -8.078 2.122 1.00 0.00 O ATOM 0 H GLU A 6 -17.607 -8.458 -1.618 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.459 -10.651 -0.967 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.823 -8.488 0.449 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.915 -7.644 -0.630 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.760 -9.211 -0.034 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.674 -10.135 0.984 1.00 0.00 H new ATOM 105 N CYS A 7 -20.471 -8.203 -2.910 1.00 0.00 N ATOM 106 CA CYS A 7 -21.410 -7.926 -4.027 1.00 0.00 C ATOM 107 C CYS A 7 -20.806 -8.316 -5.369 1.00 0.00 C ATOM 108 O CYS A 7 -21.433 -8.989 -6.164 1.00 0.00 O ATOM 109 CB CYS A 7 -21.699 -6.423 -4.069 1.00 0.00 C ATOM 110 SG CYS A 7 -21.932 -5.578 -2.510 1.00 0.00 S ATOM 0 H CYS A 7 -19.969 -7.393 -2.547 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.316 -8.507 -3.858 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -20.876 -5.938 -4.594 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -22.595 -6.270 -4.671 1.00 0.00 H new ATOM 115 N GLY A 8 -19.594 -7.876 -5.593 1.00 0.00 N ATOM 116 CA GLY A 8 -18.912 -8.198 -6.879 1.00 0.00 C ATOM 117 C GLY A 8 -18.857 -6.944 -7.748 1.00 0.00 C ATOM 118 O GLY A 8 -18.599 -7.014 -8.934 1.00 0.00 O ATOM 0 H GLY A 8 -19.050 -7.310 -4.942 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -17.904 -8.566 -6.687 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -19.448 -8.992 -7.399 1.00 0.00 H new ATOM 122 N ILE A 9 -19.104 -5.813 -7.133 1.00 0.00 N ATOM 123 CA ILE A 9 -19.072 -4.548 -7.896 1.00 0.00 C ATOM 124 C ILE A 9 -17.729 -4.373 -8.598 1.00 0.00 C ATOM 125 O ILE A 9 -16.685 -4.455 -7.977 1.00 0.00 O ATOM 126 CB ILE A 9 -19.309 -3.378 -6.925 1.00 0.00 C ATOM 127 CG1 ILE A 9 -19.786 -2.158 -7.707 1.00 0.00 C ATOM 128 CG2 ILE A 9 -17.989 -3.023 -6.208 1.00 0.00 C ATOM 129 CD1 ILE A 9 -20.136 -1.031 -6.732 1.00 0.00 C ATOM 0 H ILE A 9 -19.324 -5.721 -6.141 1.00 0.00 H new ATOM 0 HA ILE A 9 -19.852 -4.569 -8.657 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.061 -3.669 -6.192 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -19.009 -1.828 -8.397 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.657 -2.416 -8.309 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -18.160 -2.194 -5.521 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -17.634 -3.889 -5.650 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -17.240 -2.734 -6.946 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -20.477 -0.159 -7.291 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -20.927 -1.364 -6.060 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -19.253 -0.766 -6.150 1.00 0.00 H new ATOM 141 N ARG A 10 -17.782 -4.148 -9.885 1.00 0.00 N ATOM 142 CA ARG A 10 -16.524 -3.965 -10.651 1.00 0.00 C ATOM 143 C ARG A 10 -16.231 -2.491 -10.897 1.00 0.00 C ATOM 144 O ARG A 10 -16.796 -1.885 -11.788 1.00 0.00 O ATOM 145 CB ARG A 10 -16.686 -4.665 -12.008 1.00 0.00 C ATOM 146 CG ARG A 10 -15.359 -4.605 -12.772 1.00 0.00 C ATOM 147 CD ARG A 10 -15.329 -5.727 -13.811 1.00 0.00 C ATOM 148 NE ARG A 10 -14.128 -5.555 -14.677 1.00 0.00 N ATOM 149 CZ ARG A 10 -14.212 -5.828 -15.950 1.00 0.00 C ATOM 150 NH1 ARG A 10 -15.133 -6.658 -16.358 1.00 0.00 N ATOM 151 NH2 ARG A 10 -13.373 -5.262 -16.773 1.00 0.00 N ATOM 0 H ARG A 10 -18.640 -4.084 -10.433 1.00 0.00 H new ATOM 0 HA ARG A 10 -15.699 -4.387 -10.077 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -16.987 -5.702 -11.861 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.474 -4.183 -12.587 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.250 -3.637 -13.261 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -14.522 -4.710 -12.081 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.300 -6.698 -13.316 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.236 -5.704 -14.416 1.00 0.00 H new ATOM 0 HE ARG A 10 -13.249 -5.227 -14.278 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.772 -7.081 -15.685 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.214 -6.883 -17.350 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.666 -4.618 -16.418 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.424 -5.464 -17.772 1.00 0.00 H new HETATM 165 N ABA A 11 -15.347 -1.942 -10.097 1.00 0.00 N HETATM 166 CA ABA A 11 -14.989 -0.504 -10.256 1.00 0.00 C HETATM 167 C ABA A 11 -13.539 -0.370 -10.699 1.00 0.00 C HETATM 168 O ABA A 11 -12.628 -0.552 -9.918 1.00 0.00 O HETATM 169 CB ABA A 11 -15.160 0.195 -8.902 1.00 0.00 C HETATM 170 CG ABA A 11 -16.613 0.062 -8.444 1.00 0.00 C HETATM 0 HG3 ABA A 11 -16.868 -0.993 -8.344 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -17.270 0.526 -9.179 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -16.738 0.558 -7.481 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -14.888 1.247 -8.986 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -14.492 -0.249 -8.164 1.00 0.00 H new HETATM 0 HA ABA A 11 -15.636 -0.051 -11.008 1.00 0.00 H new ATOM 178 N LYS A 12 -13.352 -0.044 -11.947 1.00 0.00 N ATOM 179 CA LYS A 12 -11.974 0.108 -12.470 1.00 0.00 C ATOM 180 C LYS A 12 -11.203 1.219 -11.751 1.00 0.00 C ATOM 181 O LYS A 12 -10.135 1.599 -12.187 1.00 0.00 O ATOM 182 CB LYS A 12 -12.063 0.462 -13.960 1.00 0.00 C ATOM 183 CG LYS A 12 -12.995 -0.532 -14.660 1.00 0.00 C ATOM 184 CD LYS A 12 -13.036 -0.211 -16.154 1.00 0.00 C ATOM 185 CE LYS A 12 -12.428 -1.379 -16.934 1.00 0.00 C ATOM 186 NZ LYS A 12 -11.000 -1.572 -16.556 1.00 0.00 N ATOM 0 H LYS A 12 -14.096 0.123 -12.624 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.442 -0.829 -12.307 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.438 1.478 -14.083 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.072 0.431 -14.413 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.643 -1.552 -14.504 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.997 -0.472 -14.235 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.064 -0.040 -16.474 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.482 0.706 -16.357 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.990 -2.291 -16.732 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.504 -1.188 -18.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.494 -2.037 -17.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.564 -0.648 -16.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.944 -2.166 -15.704 1.00 0.00 H new ATOM 200 N LYS A 13 -11.759 1.723 -10.671 1.00 0.00 N ATOM 201 CA LYS A 13 -11.063 2.806 -9.924 1.00 0.00 C ATOM 202 C LYS A 13 -11.082 2.525 -8.392 1.00 0.00 C ATOM 203 O LYS A 13 -12.128 2.229 -7.850 1.00 0.00 O ATOM 204 CB LYS A 13 -11.829 4.111 -10.186 1.00 0.00 C ATOM 205 CG LYS A 13 -11.774 4.429 -11.681 1.00 0.00 C ATOM 206 CD LYS A 13 -12.450 5.777 -11.936 1.00 0.00 C ATOM 207 CE LYS A 13 -12.754 5.910 -13.431 1.00 0.00 C ATOM 208 NZ LYS A 13 -14.190 5.619 -13.700 1.00 0.00 N ATOM 0 H LYS A 13 -12.656 1.430 -10.283 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.026 2.868 -10.254 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.864 4.012 -9.860 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.391 4.927 -9.611 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.739 4.458 -12.020 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.274 3.645 -12.250 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.370 5.852 -11.357 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.802 6.590 -11.610 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.512 6.918 -13.769 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.125 5.224 -13.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.379 5.714 -14.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.411 4.649 -13.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.785 6.291 -13.174 1.00 0.00 H new ATOM 222 N PRO A 14 -9.925 2.620 -7.706 1.00 0.00 N ATOM 223 CA PRO A 14 -9.887 2.367 -6.261 1.00 0.00 C ATOM 224 C PRO A 14 -10.742 3.376 -5.510 1.00 0.00 C ATOM 225 O PRO A 14 -11.295 3.075 -4.484 1.00 0.00 O ATOM 226 CB PRO A 14 -8.410 2.548 -5.856 1.00 0.00 C ATOM 227 CG PRO A 14 -7.633 3.005 -7.121 1.00 0.00 C ATOM 228 CD PRO A 14 -8.615 2.974 -8.301 1.00 0.00 C ATOM 0 HA PRO A 14 -10.272 1.375 -6.023 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -8.318 3.288 -5.061 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.001 1.614 -5.471 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.231 4.009 -6.983 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.786 2.346 -7.310 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.659 3.941 -8.803 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.310 2.241 -9.048 1.00 0.00 H new ATOM 236 N SER A 15 -10.832 4.559 -6.035 1.00 0.00 N ATOM 237 CA SER A 15 -11.651 5.584 -5.351 1.00 0.00 C ATOM 238 C SER A 15 -13.069 5.068 -5.134 1.00 0.00 C ATOM 239 O SER A 15 -13.605 5.141 -4.040 1.00 0.00 O ATOM 240 CB SER A 15 -11.709 6.832 -6.245 1.00 0.00 C ATOM 241 OG SER A 15 -12.433 6.405 -7.388 1.00 0.00 O ATOM 0 H SER A 15 -10.379 4.858 -6.899 1.00 0.00 H new ATOM 0 HA SER A 15 -11.207 5.819 -4.384 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.209 7.660 -5.742 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.710 7.178 -6.512 1.00 0.00 H new ATOM 0 HG SER A 15 -12.519 7.151 -8.018 1.00 0.00 H new ATOM 247 N MET A 16 -13.645 4.542 -6.178 1.00 0.00 N ATOM 248 CA MET A 16 -15.024 4.014 -6.063 1.00 0.00 C ATOM 249 C MET A 16 -15.059 2.715 -5.258 1.00 0.00 C ATOM 250 O MET A 16 -15.911 2.543 -4.409 1.00 0.00 O ATOM 251 CB MET A 16 -15.557 3.752 -7.479 1.00 0.00 C ATOM 252 CG MET A 16 -16.049 5.071 -8.085 1.00 0.00 C ATOM 253 SD MET A 16 -16.734 5.012 -9.759 1.00 0.00 S ATOM 254 CE MET A 16 -18.347 4.317 -9.320 1.00 0.00 C ATOM 0 H MET A 16 -13.219 4.457 -7.101 1.00 0.00 H new ATOM 0 HA MET A 16 -15.642 4.745 -5.542 1.00 0.00 H new ATOM 0 HB2 MET A 16 -14.773 3.322 -8.102 1.00 0.00 H new ATOM 0 HB3 MET A 16 -16.371 3.027 -7.446 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.811 5.483 -7.423 1.00 0.00 H new ATOM 0 HG3 MET A 16 -15.215 5.773 -8.086 1.00 0.00 H new ATOM 0 HE1 MET A 16 -18.947 4.193 -10.221 1.00 0.00 H new ATOM 0 HE2 MET A 16 -18.207 3.348 -8.841 1.00 0.00 H new ATOM 0 HE3 MET A 16 -18.859 4.991 -8.633 1.00 0.00 H new ATOM 264 N LEU A 17 -14.140 1.817 -5.527 1.00 0.00 N ATOM 265 CA LEU A 17 -14.147 0.548 -4.762 1.00 0.00 C ATOM 266 C LEU A 17 -13.864 0.854 -3.293 1.00 0.00 C ATOM 267 O LEU A 17 -14.631 0.513 -2.418 1.00 0.00 O ATOM 268 CB LEU A 17 -13.040 -0.375 -5.312 1.00 0.00 C ATOM 269 CG LEU A 17 -13.312 -1.861 -4.924 1.00 0.00 C ATOM 270 CD1 LEU A 17 -13.418 -2.008 -3.396 1.00 0.00 C ATOM 271 CD2 LEU A 17 -14.613 -2.365 -5.590 1.00 0.00 C ATOM 0 H LEU A 17 -13.405 1.911 -6.228 1.00 0.00 H new ATOM 0 HA LEU A 17 -15.116 0.058 -4.857 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -12.988 -0.282 -6.397 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -12.072 -0.063 -4.919 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.477 -2.464 -5.280 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.608 -3.051 -3.143 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.485 -1.687 -2.934 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -14.237 -1.390 -3.027 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -14.787 -3.403 -5.308 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -15.452 -1.753 -5.258 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -14.518 -2.294 -6.674 1.00 0.00 H new ATOM 283 N LYS A 18 -12.762 1.511 -3.057 1.00 0.00 N ATOM 284 CA LYS A 18 -12.394 1.859 -1.662 1.00 0.00 C ATOM 285 C LYS A 18 -13.619 2.316 -0.867 1.00 0.00 C ATOM 286 O LYS A 18 -13.883 1.825 0.209 1.00 0.00 O ATOM 287 CB LYS A 18 -11.378 3.009 -1.692 1.00 0.00 C ATOM 288 CG LYS A 18 -10.048 2.491 -2.257 1.00 0.00 C ATOM 289 CD LYS A 18 -9.151 2.022 -1.106 1.00 0.00 C ATOM 290 CE LYS A 18 -8.339 3.213 -0.586 1.00 0.00 C ATOM 291 NZ LYS A 18 -7.503 2.807 0.580 1.00 0.00 N ATOM 0 H LYS A 18 -12.103 1.820 -3.771 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.974 0.974 -1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.754 3.827 -2.306 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.230 3.406 -0.688 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.230 1.668 -2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.550 3.278 -2.823 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.758 1.601 -0.304 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.483 1.232 -1.448 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.701 3.600 -1.381 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.012 4.020 -0.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.960 3.626 0.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.118 2.459 1.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.848 2.052 0.292 1.00 0.00 H new ATOM 305 N LYS A 19 -14.346 3.251 -1.408 1.00 0.00 N ATOM 306 CA LYS A 19 -15.541 3.731 -0.687 1.00 0.00 C ATOM 307 C LYS A 19 -16.623 2.652 -0.650 1.00 0.00 C ATOM 308 O LYS A 19 -17.311 2.483 0.343 1.00 0.00 O ATOM 309 CB LYS A 19 -16.093 4.962 -1.420 1.00 0.00 C ATOM 310 CG LYS A 19 -17.347 5.457 -0.695 1.00 0.00 C ATOM 311 CD LYS A 19 -17.299 6.983 -0.589 1.00 0.00 C ATOM 312 CE LYS A 19 -18.583 7.481 0.078 1.00 0.00 C ATOM 313 NZ LYS A 19 -18.268 8.192 1.351 1.00 0.00 N ATOM 0 H LYS A 19 -14.163 3.696 -2.308 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.261 3.980 0.336 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.341 5.750 -1.450 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.331 4.709 -2.453 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.241 5.146 -1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.406 5.013 0.299 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.430 7.292 -0.008 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.194 7.425 -1.580 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -19.115 8.151 -0.598 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -19.246 6.639 0.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.150 8.524 1.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.780 7.542 2.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.654 9.007 1.151 1.00 0.00 H new ATOM 327 N HIS A 20 -16.743 1.925 -1.728 1.00 0.00 N ATOM 328 CA HIS A 20 -17.770 0.860 -1.769 1.00 0.00 C ATOM 329 C HIS A 20 -17.567 -0.131 -0.636 1.00 0.00 C ATOM 330 O HIS A 20 -18.510 -0.511 0.030 1.00 0.00 O ATOM 331 CB HIS A 20 -17.645 0.098 -3.102 1.00 0.00 C ATOM 332 CG HIS A 20 -18.554 -1.118 -3.077 1.00 0.00 C ATOM 333 ND1 HIS A 20 -19.608 -1.274 -3.775 1.00 0.00 N ATOM 334 CD2 HIS A 20 -18.447 -2.260 -2.312 1.00 0.00 C ATOM 335 CE1 HIS A 20 -20.161 -2.396 -3.515 1.00 0.00 C ATOM 336 NE2 HIS A 20 -19.478 -3.046 -2.604 1.00 0.00 N ATOM 0 H HIS A 20 -16.178 2.025 -2.571 1.00 0.00 H new ATOM 0 HA HIS A 20 -18.752 1.322 -1.670 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -17.915 0.750 -3.933 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -16.612 -0.210 -3.261 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -19.962 -0.596 -4.449 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -17.664 -2.477 -1.601 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.065 -2.759 -3.981 1.00 0.00 H new ATOM 344 N ILE A 21 -16.340 -0.541 -0.427 1.00 0.00 N ATOM 345 CA ILE A 21 -16.097 -1.511 0.666 1.00 0.00 C ATOM 346 C ILE A 21 -16.376 -0.882 2.027 1.00 0.00 C ATOM 347 O ILE A 21 -16.771 -1.561 2.954 1.00 0.00 O ATOM 348 CB ILE A 21 -14.640 -2.014 0.607 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.583 -3.447 1.127 1.00 0.00 C ATOM 350 CG2 ILE A 21 -13.745 -1.155 1.520 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.855 -4.420 -0.023 1.00 0.00 C ATOM 0 H ILE A 21 -15.518 -0.250 -0.956 1.00 0.00 H new ATOM 0 HA ILE A 21 -16.776 -2.353 0.534 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.294 -1.955 -0.425 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.605 -3.648 1.563 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.320 -3.587 1.918 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -12.719 -1.519 1.470 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -13.778 -0.117 1.189 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.104 -1.220 2.547 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.814 -5.444 0.349 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -15.843 -4.224 -0.439 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.102 -4.286 -0.799 1.00 0.00 H new ATOM 363 N ARG A 22 -16.175 0.406 2.125 1.00 0.00 N ATOM 364 CA ARG A 22 -16.429 1.077 3.424 1.00 0.00 C ATOM 365 C ARG A 22 -17.915 1.066 3.754 1.00 0.00 C ATOM 366 O ARG A 22 -18.292 1.160 4.896 1.00 0.00 O ATOM 367 CB ARG A 22 -15.949 2.533 3.325 1.00 0.00 C ATOM 368 CG ARG A 22 -14.420 2.560 3.350 1.00 0.00 C ATOM 369 CD ARG A 22 -13.938 3.992 3.115 1.00 0.00 C ATOM 370 NE ARG A 22 -12.815 4.285 4.050 1.00 0.00 N ATOM 371 CZ ARG A 22 -11.584 4.185 3.626 1.00 0.00 C ATOM 372 NH1 ARG A 22 -11.302 3.297 2.711 1.00 0.00 N ATOM 373 NH2 ARG A 22 -10.676 4.974 4.132 1.00 0.00 N ATOM 0 H ARG A 22 -15.851 1.011 1.371 1.00 0.00 H new ATOM 0 HA ARG A 22 -15.893 0.546 4.211 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.318 2.989 2.406 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -16.349 3.118 4.154 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.054 2.193 4.309 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.020 1.898 2.582 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.610 4.114 2.083 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.755 4.695 3.276 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.006 4.561 5.013 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.038 2.696 2.340 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.346 3.204 2.368 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.933 5.655 4.847 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.709 4.910 3.813 1.00 0.00 H new ATOM 387 N THR A 23 -18.734 0.951 2.747 1.00 0.00 N ATOM 388 CA THR A 23 -20.199 0.935 3.008 1.00 0.00 C ATOM 389 C THR A 23 -20.623 -0.346 3.737 1.00 0.00 C ATOM 390 O THR A 23 -21.598 -0.348 4.461 1.00 0.00 O ATOM 391 CB THR A 23 -20.933 1.012 1.668 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.186 1.924 0.887 1.00 0.00 O ATOM 393 CG2 THR A 23 -22.301 1.688 1.839 1.00 0.00 C ATOM 0 H THR A 23 -18.458 0.869 1.768 1.00 0.00 H new ATOM 0 HA THR A 23 -20.450 1.786 3.641 1.00 0.00 H new ATOM 0 HB THR A 23 -21.046 0.013 1.248 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.605 2.020 0.006 1.00 0.00 H new ATOM 0 HG21 THR A 23 -22.808 1.733 0.875 1.00 0.00 H new ATOM 0 HG22 THR A 23 -22.906 1.113 2.540 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.162 2.698 2.224 1.00 0.00 H new ATOM 401 N HIS A 24 -19.888 -1.416 3.538 1.00 0.00 N ATOM 402 CA HIS A 24 -20.262 -2.686 4.228 1.00 0.00 C ATOM 403 C HIS A 24 -19.972 -2.581 5.718 1.00 0.00 C ATOM 404 O HIS A 24 -20.016 -3.562 6.435 1.00 0.00 O ATOM 405 CB HIS A 24 -19.418 -3.841 3.656 1.00 0.00 C ATOM 406 CG HIS A 24 -19.957 -4.254 2.285 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.128 -4.723 2.048 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.331 -4.210 1.054 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.272 -4.966 0.795 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.186 -4.659 0.144 1.00 0.00 N ATOM 0 H HIS A 24 -19.063 -1.463 2.940 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.325 -2.869 4.071 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.376 -3.532 3.568 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.442 -4.692 4.337 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.845 -4.881 2.756 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.323 -3.870 0.866 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.167 -5.368 0.344 1.00 0.00 H new ATOM 418 N THR A 25 -19.682 -1.388 6.161 1.00 0.00 N ATOM 419 CA THR A 25 -19.385 -1.191 7.591 1.00 0.00 C ATOM 420 C THR A 25 -20.666 -0.915 8.355 1.00 0.00 C ATOM 421 O THR A 25 -21.490 -1.787 8.544 1.00 0.00 O ATOM 422 CB THR A 25 -18.475 0.035 7.708 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.157 1.063 7.035 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.177 -0.160 6.909 1.00 0.00 C ATOM 0 H THR A 25 -19.640 -0.546 5.587 1.00 0.00 H new ATOM 0 HA THR A 25 -18.911 -2.083 8.001 1.00 0.00 H new ATOM 0 HB THR A 25 -18.246 0.226 8.756 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.661 1.311 6.227 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.551 0.726 7.011 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.641 -1.029 7.292 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.417 -0.316 5.857 1.00 0.00 H new ATOM 432 N ASP A 26 -20.803 0.299 8.776 1.00 0.00 N ATOM 433 CA ASP A 26 -22.007 0.689 9.529 1.00 0.00 C ATOM 434 C ASP A 26 -22.292 2.147 9.257 1.00 0.00 C ATOM 435 O ASP A 26 -22.830 2.858 10.081 1.00 0.00 O ATOM 436 CB ASP A 26 -21.745 0.493 11.030 1.00 0.00 C ATOM 437 CG ASP A 26 -21.892 -0.989 11.379 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.859 -1.563 10.906 1.00 0.00 O ATOM 439 OD2 ASP A 26 -21.029 -1.464 12.099 1.00 0.00 O ATOM 0 H ASP A 26 -20.124 1.045 8.628 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.858 0.079 9.225 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.744 0.841 11.285 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.447 1.088 11.614 1.00 0.00 H new ATOM 444 N VAL A 27 -21.913 2.557 8.083 1.00 0.00 N ATOM 445 CA VAL A 27 -22.127 3.964 7.683 1.00 0.00 C ATOM 446 C VAL A 27 -23.414 4.132 6.869 1.00 0.00 C ATOM 447 O VAL A 27 -23.435 4.804 5.862 1.00 0.00 O ATOM 448 CB VAL A 27 -20.914 4.392 6.843 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.771 3.457 5.639 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.100 5.835 6.360 1.00 0.00 C ATOM 0 H VAL A 27 -21.461 1.971 7.381 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.231 4.585 8.573 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.013 4.335 7.454 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.910 3.760 5.043 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.628 2.434 5.988 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.672 3.510 5.028 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.237 6.134 5.765 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.001 5.901 5.751 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.194 6.497 7.220 1.00 0.00 H new ATOM 460 N ARG A 28 -24.459 3.505 7.336 1.00 0.00 N ATOM 461 CA ARG A 28 -25.776 3.589 6.637 1.00 0.00 C ATOM 462 C ARG A 28 -26.817 4.271 7.562 1.00 0.00 C ATOM 463 O ARG A 28 -27.550 3.598 8.257 1.00 0.00 O ATOM 464 CB ARG A 28 -26.257 2.154 6.361 1.00 0.00 C ATOM 465 CG ARG A 28 -25.483 1.573 5.175 1.00 0.00 C ATOM 466 CD ARG A 28 -25.349 0.059 5.350 1.00 0.00 C ATOM 467 NE ARG A 28 -24.592 -0.497 4.193 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.902 -1.677 3.730 1.00 0.00 C ATOM 469 NH1 ARG A 28 -24.895 -2.697 4.545 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.208 -1.798 2.467 1.00 0.00 N ATOM 0 H ARG A 28 -24.458 2.932 8.180 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.670 4.161 5.715 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.108 1.533 7.245 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.326 2.153 6.147 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.001 1.798 4.243 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.496 2.032 5.110 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.832 -0.168 6.282 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.335 -0.402 5.412 1.00 0.00 H new ATOM 0 HE ARG A 28 -23.837 0.041 3.766 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -24.650 -2.564 5.526 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.135 -3.627 4.201 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.202 -0.978 1.860 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.453 -2.712 2.087 1.00 0.00 H new ATOM 484 N PRO A 29 -26.861 5.605 7.561 1.00 0.00 N ATOM 485 CA PRO A 29 -27.815 6.338 8.410 1.00 0.00 C ATOM 486 C PRO A 29 -29.274 6.040 8.061 1.00 0.00 C ATOM 487 O PRO A 29 -30.131 6.060 8.923 1.00 0.00 O ATOM 488 CB PRO A 29 -27.515 7.828 8.146 1.00 0.00 C ATOM 489 CG PRO A 29 -26.310 7.897 7.165 1.00 0.00 C ATOM 490 CD PRO A 29 -25.980 6.457 6.742 1.00 0.00 C ATOM 0 HA PRO A 29 -27.696 6.046 9.453 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.386 8.324 7.718 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.280 8.343 9.078 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.557 8.506 6.295 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.450 8.363 7.646 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.164 6.307 5.678 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.930 6.225 6.920 1.00 0.00 H new ATOM 498 N TYR A 30 -29.538 5.775 6.814 1.00 0.00 N ATOM 499 CA TYR A 30 -30.942 5.479 6.421 1.00 0.00 C ATOM 500 C TYR A 30 -31.376 4.109 6.941 1.00 0.00 C ATOM 501 O TYR A 30 -30.955 3.096 6.431 1.00 0.00 O ATOM 502 CB TYR A 30 -31.027 5.482 4.888 1.00 0.00 C ATOM 503 CG TYR A 30 -30.639 6.865 4.362 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.488 7.941 4.532 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.440 7.057 3.709 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.141 9.189 4.055 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.094 8.305 3.231 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.941 9.380 3.401 1.00 0.00 C ATOM 509 OH TYR A 30 -29.595 10.628 2.924 1.00 0.00 O ATOM 0 H TYR A 30 -28.853 5.750 6.059 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.599 6.235 6.850 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.363 4.723 4.474 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.038 5.229 4.568 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.430 7.805 5.042 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.766 6.224 3.570 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.814 10.022 4.195 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.152 8.441 2.720 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.717 10.581 2.492 1.00 0.00 H new ATOM 519 N HIS A 31 -32.219 4.116 7.952 1.00 0.00 N ATOM 520 CA HIS A 31 -32.706 2.826 8.535 1.00 0.00 C ATOM 521 C HIS A 31 -34.221 2.702 8.383 1.00 0.00 C ATOM 522 O HIS A 31 -34.942 3.652 8.612 1.00 0.00 O ATOM 523 CB HIS A 31 -32.385 2.829 10.040 1.00 0.00 C ATOM 524 CG HIS A 31 -30.963 2.317 10.277 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.750 2.884 9.938 1.00 0.00 N flip ATOM 526 CD2 HIS A 31 -30.676 1.251 10.872 1.00 0.00 C flip ATOM 527 CE1 HIS A 31 -28.745 2.084 10.373 1.00 0.00 C flip ATOM 528 NE2 HIS A 31 -29.418 1.088 10.946 1.00 0.00 N flip ATOM 0 H HIS A 31 -32.588 4.958 8.395 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.222 1.998 8.017 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.487 3.838 10.439 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -33.099 2.201 10.573 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -31.404 0.560 11.270 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.678 2.219 10.279 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.974 0.286 11.393 1.00 0.00 H new ATOM 536 N CYS A 32 -34.688 1.535 8.000 1.00 0.00 N ATOM 537 CA CYS A 32 -36.156 1.377 7.844 1.00 0.00 C ATOM 538 C CYS A 32 -36.855 1.651 9.172 1.00 0.00 C ATOM 539 O CYS A 32 -36.321 1.362 10.225 1.00 0.00 O ATOM 540 CB CYS A 32 -36.478 -0.070 7.427 1.00 0.00 C ATOM 541 SG CYS A 32 -38.186 -0.622 7.719 1.00 0.00 S ATOM 0 H CYS A 32 -34.126 0.709 7.795 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.502 2.080 7.086 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.259 -0.178 6.365 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.804 -0.740 7.962 1.00 0.00 H new ATOM 546 N THR A 33 -38.035 2.203 9.104 1.00 0.00 N ATOM 547 CA THR A 33 -38.768 2.496 10.362 1.00 0.00 C ATOM 548 C THR A 33 -39.373 1.218 10.940 1.00 0.00 C ATOM 549 O THR A 33 -40.209 1.263 11.820 1.00 0.00 O ATOM 550 CB THR A 33 -39.892 3.488 10.048 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.243 4.712 9.770 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.736 3.774 11.298 1.00 0.00 C ATOM 0 H THR A 33 -38.516 2.460 8.242 1.00 0.00 H new ATOM 0 HA THR A 33 -38.077 2.915 11.093 1.00 0.00 H new ATOM 0 HB THR A 33 -40.518 3.094 9.247 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.912 5.396 9.557 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.527 4.481 11.049 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.179 2.846 11.658 1.00 0.00 H new ATOM 0 HG23 THR A 33 -40.102 4.199 12.076 1.00 0.00 H new ATOM 560 N TYR A 34 -38.933 0.100 10.428 1.00 0.00 N ATOM 561 CA TYR A 34 -39.460 -1.198 10.924 1.00 0.00 C ATOM 562 C TYR A 34 -38.350 -2.247 10.962 1.00 0.00 C ATOM 563 O TYR A 34 -37.891 -2.632 12.018 1.00 0.00 O ATOM 564 CB TYR A 34 -40.568 -1.683 9.971 1.00 0.00 C ATOM 565 CG TYR A 34 -41.634 -0.592 9.809 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.447 0.450 8.922 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.812 -0.652 10.527 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.423 1.411 8.754 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.787 0.312 10.357 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.598 1.350 9.470 1.00 0.00 C ATOM 571 OH TYR A 34 -44.573 2.312 9.301 1.00 0.00 O ATOM 0 H TYR A 34 -38.233 0.032 9.689 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.853 -1.059 11.931 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.141 -1.933 9.000 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.023 -2.593 10.362 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.530 0.513 8.355 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.972 -1.459 11.227 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.264 2.218 8.055 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.704 0.252 10.924 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.017 2.180 8.437 1.00 0.00 H new ATOM 581 N CYS A 35 -37.940 -2.690 9.802 1.00 0.00 N ATOM 582 CA CYS A 35 -36.860 -3.715 9.748 1.00 0.00 C ATOM 583 C CYS A 35 -35.617 -3.238 10.480 1.00 0.00 C ATOM 584 O CYS A 35 -35.659 -2.286 11.237 1.00 0.00 O ATOM 585 CB CYS A 35 -36.462 -3.946 8.278 1.00 0.00 C ATOM 586 SG CYS A 35 -37.753 -4.366 7.102 1.00 0.00 S ATOM 0 H CYS A 35 -38.304 -2.389 8.898 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.236 -4.626 10.214 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.969 -3.042 7.921 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.720 -4.744 8.256 1.00 0.00 H new ATOM 591 N ASN A 36 -34.532 -3.922 10.231 1.00 0.00 N ATOM 592 CA ASN A 36 -33.248 -3.561 10.875 1.00 0.00 C ATOM 593 C ASN A 36 -32.206 -3.301 9.797 1.00 0.00 C ATOM 594 O ASN A 36 -31.038 -3.118 10.079 1.00 0.00 O ATOM 595 CB ASN A 36 -32.788 -4.743 11.743 1.00 0.00 C ATOM 596 CG ASN A 36 -31.514 -4.352 12.493 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.448 -3.322 13.133 1.00 0.00 O ATOM 598 ND2 ASN A 36 -30.479 -5.145 12.439 1.00 0.00 N ATOM 0 H ASN A 36 -34.486 -4.723 9.601 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.372 -2.668 11.488 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.571 -5.016 12.450 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.603 -5.617 11.119 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -29.621 -4.898 12.933 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.528 -6.012 11.903 1.00 0.00 H new ATOM 605 N PHE A 37 -32.665 -3.293 8.569 1.00 0.00 N ATOM 606 CA PHE A 37 -31.743 -3.050 7.434 1.00 0.00 C ATOM 607 C PHE A 37 -31.490 -1.563 7.256 1.00 0.00 C ATOM 608 O PHE A 37 -32.296 -0.743 7.659 1.00 0.00 O ATOM 609 CB PHE A 37 -32.403 -3.596 6.158 1.00 0.00 C ATOM 610 CG PHE A 37 -31.323 -3.889 5.115 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.506 -4.999 5.243 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.152 -3.051 4.027 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.535 -5.264 4.298 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.181 -3.319 3.085 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.373 -4.424 3.221 1.00 0.00 C ATOM 0 H PHE A 37 -33.640 -3.445 8.311 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.791 -3.544 7.629 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -32.962 -4.504 6.384 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.117 -2.872 5.766 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.629 -5.662 6.087 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.783 -2.182 3.915 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.902 -6.132 4.405 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.055 -2.660 2.239 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.612 -4.632 2.483 1.00 0.00 H new ATOM 625 N SER A 38 -30.373 -1.239 6.657 1.00 0.00 N ATOM 626 CA SER A 38 -30.050 0.186 6.446 1.00 0.00 C ATOM 627 C SER A 38 -29.406 0.400 5.086 1.00 0.00 C ATOM 628 O SER A 38 -28.779 -0.491 4.549 1.00 0.00 O ATOM 629 CB SER A 38 -29.069 0.619 7.536 1.00 0.00 C ATOM 630 OG SER A 38 -29.158 2.033 7.539 1.00 0.00 O ATOM 0 H SER A 38 -29.680 -1.902 6.310 1.00 0.00 H new ATOM 0 HA SER A 38 -30.968 0.773 6.488 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.340 0.200 8.505 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.055 0.284 7.316 1.00 0.00 H new ATOM 0 HG SER A 38 -29.780 2.320 8.240 1.00 0.00 H new ATOM 636 N PHE A 39 -29.579 1.584 4.559 1.00 0.00 N ATOM 637 CA PHE A 39 -28.996 1.903 3.235 1.00 0.00 C ATOM 638 C PHE A 39 -28.061 3.102 3.328 1.00 0.00 C ATOM 639 O PHE A 39 -28.169 3.911 4.228 1.00 0.00 O ATOM 640 CB PHE A 39 -30.154 2.244 2.299 1.00 0.00 C ATOM 641 CG PHE A 39 -31.337 1.325 2.620 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.122 1.559 3.734 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.642 0.255 1.797 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.194 0.740 4.020 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.717 -0.563 2.085 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.492 -0.319 3.195 1.00 0.00 C ATOM 0 H PHE A 39 -30.102 2.343 4.996 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.421 1.053 2.869 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.443 3.288 2.421 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.849 2.117 1.260 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.894 2.390 4.385 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -31.036 0.059 0.925 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.800 0.931 4.893 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.950 -1.396 1.438 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.333 -0.958 3.418 1.00 0.00 H new ATOM 656 N LYS A 40 -27.156 3.190 2.399 1.00 0.00 N ATOM 657 CA LYS A 40 -26.200 4.322 2.406 1.00 0.00 C ATOM 658 C LYS A 40 -26.801 5.542 1.717 1.00 0.00 C ATOM 659 O LYS A 40 -26.324 6.646 1.887 1.00 0.00 O ATOM 660 CB LYS A 40 -24.946 3.867 1.639 1.00 0.00 C ATOM 661 CG LYS A 40 -23.958 5.036 1.460 1.00 0.00 C ATOM 662 CD LYS A 40 -23.604 5.618 2.828 1.00 0.00 C ATOM 663 CE LYS A 40 -22.296 6.403 2.717 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.289 7.542 3.678 1.00 0.00 N ATOM 0 H LYS A 40 -27.038 2.525 1.635 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.959 4.601 3.432 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.460 3.054 2.178 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.233 3.476 0.663 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.056 4.690 0.956 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.400 5.807 0.829 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.405 6.270 3.178 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.501 4.818 3.561 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -21.451 5.744 2.918 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.174 6.776 1.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -22.379 8.437 3.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -23.087 7.444 4.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -21.396 7.541 4.211 1.00 0.00 H new ATOM 678 N THR A 41 -27.844 5.316 0.959 1.00 0.00 N ATOM 679 CA THR A 41 -28.497 6.446 0.246 1.00 0.00 C ATOM 680 C THR A 41 -29.990 6.491 0.529 1.00 0.00 C ATOM 681 O THR A 41 -30.589 5.501 0.896 1.00 0.00 O ATOM 682 CB THR A 41 -28.290 6.240 -1.254 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.193 5.214 -1.617 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.898 5.649 -1.532 1.00 0.00 C ATOM 0 H THR A 41 -28.267 4.401 0.806 1.00 0.00 H new ATOM 0 HA THR A 41 -28.056 7.382 0.588 1.00 0.00 H new ATOM 0 HB THR A 41 -28.417 7.185 -1.781 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.112 5.032 -2.577 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.770 5.510 -2.605 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.133 6.330 -1.160 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.804 4.687 -1.027 1.00 0.00 H new ATOM 692 N LYS A 42 -30.561 7.650 0.353 1.00 0.00 N ATOM 693 CA LYS A 42 -32.005 7.795 0.601 1.00 0.00 C ATOM 694 C LYS A 42 -32.810 7.219 -0.555 1.00 0.00 C ATOM 695 O LYS A 42 -33.977 6.917 -0.413 1.00 0.00 O ATOM 696 CB LYS A 42 -32.326 9.290 0.735 1.00 0.00 C ATOM 697 CG LYS A 42 -33.710 9.451 1.367 1.00 0.00 C ATOM 698 CD LYS A 42 -34.043 10.940 1.473 1.00 0.00 C ATOM 699 CE LYS A 42 -34.998 11.157 2.647 1.00 0.00 C ATOM 700 NZ LYS A 42 -35.837 12.366 2.419 1.00 0.00 N ATOM 0 H LYS A 42 -30.083 8.498 0.048 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.268 7.257 1.512 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.573 9.783 1.350 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.302 9.769 -0.244 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.460 8.940 0.764 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.728 8.991 2.355 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.131 11.520 1.618 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -34.500 11.290 0.547 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -35.636 10.282 2.771 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -34.429 11.270 3.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -36.480 12.499 3.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -35.224 13.201 2.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -36.393 12.243 1.549 1.00 0.00 H new ATOM 714 N GLY A 43 -32.172 7.079 -1.685 1.00 0.00 N ATOM 715 CA GLY A 43 -32.892 6.522 -2.861 1.00 0.00 C ATOM 716 C GLY A 43 -33.375 5.106 -2.553 1.00 0.00 C ATOM 717 O GLY A 43 -34.557 4.823 -2.601 1.00 0.00 O ATOM 0 H GLY A 43 -31.194 7.324 -1.843 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.740 7.158 -3.113 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.233 6.510 -3.729 1.00 0.00 H new ATOM 721 N ASN A 44 -32.448 4.244 -2.243 1.00 0.00 N ATOM 722 CA ASN A 44 -32.823 2.850 -1.930 1.00 0.00 C ATOM 723 C ASN A 44 -33.907 2.811 -0.860 1.00 0.00 C ATOM 724 O ASN A 44 -34.714 1.903 -0.824 1.00 0.00 O ATOM 725 CB ASN A 44 -31.578 2.125 -1.405 1.00 0.00 C ATOM 726 CG ASN A 44 -30.683 1.739 -2.585 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.944 2.091 -3.717 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.620 1.016 -2.363 1.00 0.00 N ATOM 0 H ASN A 44 -31.450 4.450 -2.195 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.206 2.369 -2.830 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.032 2.768 -0.715 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.869 1.235 -0.848 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.013 0.750 -3.139 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.396 0.717 -1.414 1.00 0.00 H new ATOM 735 N LEU A 45 -33.907 3.797 -0.005 1.00 0.00 N ATOM 736 CA LEU A 45 -34.929 3.830 1.062 1.00 0.00 C ATOM 737 C LEU A 45 -36.315 3.859 0.434 1.00 0.00 C ATOM 738 O LEU A 45 -37.114 2.964 0.638 1.00 0.00 O ATOM 739 CB LEU A 45 -34.714 5.118 1.880 1.00 0.00 C ATOM 740 CG LEU A 45 -35.345 4.985 3.286 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.840 4.642 3.166 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.609 3.890 4.088 1.00 0.00 C ATOM 0 H LEU A 45 -33.245 4.573 -0.004 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.845 2.950 1.700 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.647 5.322 1.973 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.156 5.965 1.356 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.247 5.935 3.811 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.273 4.551 4.162 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.352 5.433 2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.955 3.698 2.632 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.057 3.800 5.077 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.692 2.938 3.564 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.557 4.158 4.189 1.00 0.00 H new ATOM 754 N THR A 46 -36.575 4.884 -0.330 1.00 0.00 N ATOM 755 CA THR A 46 -37.901 4.986 -0.979 1.00 0.00 C ATOM 756 C THR A 46 -38.236 3.683 -1.685 1.00 0.00 C ATOM 757 O THR A 46 -39.383 3.285 -1.753 1.00 0.00 O ATOM 758 CB THR A 46 -37.849 6.111 -2.016 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.488 7.271 -1.292 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.251 6.418 -2.560 1.00 0.00 C ATOM 0 H THR A 46 -35.928 5.647 -0.529 1.00 0.00 H new ATOM 0 HA THR A 46 -38.661 5.191 -0.225 1.00 0.00 H new ATOM 0 HB THR A 46 -37.176 5.834 -2.828 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.435 8.035 -1.903 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.188 7.220 -3.295 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.662 5.525 -3.032 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.900 6.727 -1.740 1.00 0.00 H new ATOM 768 N LYS A 47 -37.224 3.039 -2.199 1.00 0.00 N ATOM 769 CA LYS A 47 -37.461 1.758 -2.904 1.00 0.00 C ATOM 770 C LYS A 47 -38.039 0.723 -1.948 1.00 0.00 C ATOM 771 O LYS A 47 -38.953 -0.001 -2.289 1.00 0.00 O ATOM 772 CB LYS A 47 -36.116 1.242 -3.438 1.00 0.00 C ATOM 773 CG LYS A 47 -36.362 0.434 -4.712 1.00 0.00 C ATOM 774 CD LYS A 47 -35.025 -0.092 -5.239 1.00 0.00 C ATOM 775 CE LYS A 47 -35.286 -1.040 -6.410 1.00 0.00 C ATOM 776 NZ LYS A 47 -34.181 -0.958 -7.403 1.00 0.00 N ATOM 0 H LYS A 47 -36.252 3.345 -2.160 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.167 1.920 -3.718 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.448 2.078 -3.646 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.626 0.621 -2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.037 -0.396 -4.506 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.844 1.057 -5.465 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.395 0.738 -5.560 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.487 -0.613 -4.447 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.379 -2.063 -6.044 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -36.232 -0.785 -6.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.374 -1.608 -8.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -34.111 0.014 -7.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -33.284 -1.223 -6.947 1.00 0.00 H new ATOM 790 N HIS A 48 -37.494 0.672 -0.762 1.00 0.00 N ATOM 791 CA HIS A 48 -38.001 -0.308 0.228 1.00 0.00 C ATOM 792 C HIS A 48 -39.394 0.089 0.707 1.00 0.00 C ATOM 793 O HIS A 48 -40.113 -0.716 1.263 1.00 0.00 O ATOM 794 CB HIS A 48 -37.036 -0.335 1.428 1.00 0.00 C ATOM 795 CG HIS A 48 -37.606 -1.239 2.521 1.00 0.00 C ATOM 796 ND1 HIS A 48 -38.046 -2.424 2.338 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.746 -1.005 3.884 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.437 -2.944 3.437 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.272 -2.105 4.434 1.00 0.00 N ATOM 0 H HIS A 48 -36.727 1.263 -0.442 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.061 -1.293 -0.235 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -36.058 -0.699 1.114 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.891 0.674 1.815 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -38.081 -2.893 1.433 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.478 -0.098 4.405 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.847 -3.938 3.533 1.00 0.00 H new ATOM 807 N MET A 49 -39.750 1.328 0.479 1.00 0.00 N ATOM 808 CA MET A 49 -41.094 1.789 0.915 1.00 0.00 C ATOM 809 C MET A 49 -42.125 1.536 -0.178 1.00 0.00 C ATOM 810 O MET A 49 -43.261 1.210 0.105 1.00 0.00 O ATOM 811 CB MET A 49 -41.039 3.301 1.188 1.00 0.00 C ATOM 812 CG MET A 49 -40.018 3.583 2.292 1.00 0.00 C ATOM 813 SD MET A 49 -40.037 2.507 3.747 1.00 0.00 S ATOM 814 CE MET A 49 -40.914 3.637 4.856 1.00 0.00 C ATOM 0 H MET A 49 -39.173 2.030 0.015 1.00 0.00 H new ATOM 0 HA MET A 49 -41.378 1.242 1.814 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.764 3.836 0.279 1.00 0.00 H new ATOM 0 HB3 MET A 49 -42.023 3.664 1.486 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.023 3.532 1.850 1.00 0.00 H new ATOM 0 HG3 MET A 49 -40.165 4.609 2.631 1.00 0.00 H new ATOM 0 HE1 MET A 49 -41.038 3.167 5.831 1.00 0.00 H new ATOM 0 HE2 MET A 49 -40.340 4.557 4.967 1.00 0.00 H new ATOM 0 HE3 MET A 49 -41.894 3.869 4.438 1.00 0.00 H new ATOM 824 N LYS A 50 -41.709 1.694 -1.409 1.00 0.00 N ATOM 825 CA LYS A 50 -42.654 1.465 -2.532 1.00 0.00 C ATOM 826 C LYS A 50 -43.464 0.200 -2.294 1.00 0.00 C ATOM 827 O LYS A 50 -44.673 0.202 -2.409 1.00 0.00 O ATOM 828 CB LYS A 50 -41.842 1.295 -3.825 1.00 0.00 C ATOM 829 CG LYS A 50 -42.805 1.062 -4.993 1.00 0.00 C ATOM 830 CD LYS A 50 -42.025 1.127 -6.307 1.00 0.00 C ATOM 831 CE LYS A 50 -40.941 0.047 -6.303 1.00 0.00 C ATOM 832 NZ LYS A 50 -40.575 -0.330 -7.697 1.00 0.00 N ATOM 0 H LYS A 50 -40.765 1.969 -1.679 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.334 2.313 -2.608 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.236 2.182 -4.008 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.155 0.454 -3.730 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.291 0.091 -4.892 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.593 1.815 -4.986 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -42.699 0.980 -7.151 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.574 2.112 -6.427 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -40.059 0.410 -5.775 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -41.296 -0.831 -5.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -39.838 -1.064 -7.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.415 -0.696 -8.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -40.216 0.507 -8.200 1.00 0.00 H new ATOM 846 N SER A 51 -42.780 -0.859 -1.964 1.00 0.00 N ATOM 847 CA SER A 51 -43.490 -2.131 -1.713 1.00 0.00 C ATOM 848 C SER A 51 -44.459 -1.973 -0.550 1.00 0.00 C ATOM 849 O SER A 51 -44.165 -1.297 0.417 1.00 0.00 O ATOM 850 CB SER A 51 -42.449 -3.201 -1.349 1.00 0.00 C ATOM 851 OG SER A 51 -43.084 -4.429 -1.671 1.00 0.00 O ATOM 0 H SER A 51 -41.766 -0.894 -1.859 1.00 0.00 H new ATOM 0 HA SER A 51 -44.049 -2.418 -2.604 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.527 -3.069 -1.916 1.00 0.00 H new ATOM 0 HB3 SER A 51 -42.183 -3.155 -0.293 1.00 0.00 H new ATOM 0 HG SER A 51 -42.479 -5.173 -1.468 1.00 0.00 H new ATOM 857 N LYS A 52 -45.599 -2.593 -0.661 1.00 0.00 N ATOM 858 CA LYS A 52 -46.593 -2.483 0.434 1.00 0.00 C ATOM 859 C LYS A 52 -46.156 -3.294 1.651 1.00 0.00 C ATOM 860 O LYS A 52 -46.976 -3.840 2.363 1.00 0.00 O ATOM 861 CB LYS A 52 -47.933 -3.032 -0.075 1.00 0.00 C ATOM 862 CG LYS A 52 -47.771 -4.512 -0.425 1.00 0.00 C ATOM 863 CD LYS A 52 -48.797 -4.888 -1.495 1.00 0.00 C ATOM 864 CE LYS A 52 -50.201 -4.564 -0.981 1.00 0.00 C ATOM 865 NZ LYS A 52 -51.231 -5.208 -1.842 1.00 0.00 N ATOM 0 H LYS A 52 -45.882 -3.166 -1.456 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.684 -1.438 0.730 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -48.703 -2.908 0.687 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.259 -2.472 -0.952 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -46.761 -4.704 -0.788 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -47.912 -5.126 0.464 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -48.598 -4.339 -2.416 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -48.720 -5.949 -1.733 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -50.308 -4.911 0.047 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -50.351 -3.484 -0.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -52.179 -4.979 -1.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -51.138 -4.857 -2.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -51.097 -6.239 -1.832 1.00 0.00 H new ATOM 879 N ALA A 53 -44.869 -3.358 1.868 1.00 0.00 N ATOM 880 CA ALA A 53 -44.363 -4.126 3.030 1.00 0.00 C ATOM 881 C ALA A 53 -44.976 -3.609 4.323 1.00 0.00 C ATOM 882 O ALA A 53 -45.983 -4.112 4.779 1.00 0.00 O ATOM 883 CB ALA A 53 -42.839 -3.952 3.100 1.00 0.00 C ATOM 0 H ALA A 53 -44.155 -2.913 1.292 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.631 -5.176 2.910 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.448 -4.511 3.950 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.388 -4.326 2.181 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.598 -2.895 3.219 1.00 0.00 H new ATOM 889 N HIS A 54 -44.359 -2.609 4.893 1.00 0.00 N ATOM 890 CA HIS A 54 -44.901 -2.054 6.153 1.00 0.00 C ATOM 891 C HIS A 54 -44.617 -0.561 6.275 1.00 0.00 C ATOM 892 O HIS A 54 -43.810 -0.147 7.084 1.00 0.00 O ATOM 893 CB HIS A 54 -44.238 -2.783 7.324 1.00 0.00 C ATOM 894 CG HIS A 54 -42.775 -3.096 6.988 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.301 -4.271 6.829 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.680 -2.243 6.855 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.043 -4.236 6.622 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.603 -3.003 6.626 1.00 0.00 N ATOM 0 H HIS A 54 -43.513 -2.161 4.541 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.982 -2.194 6.160 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.290 -2.167 8.222 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.776 -3.706 7.539 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.856 -5.126 6.863 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.698 -1.165 6.924 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.424 -5.107 6.465 1.00 0.00 H new ATOM 906 N SER A 55 -45.294 0.218 5.468 1.00 0.00 N ATOM 907 CA SER A 55 -45.088 1.693 5.511 1.00 0.00 C ATOM 908 C SER A 55 -46.338 2.392 6.032 1.00 0.00 C ATOM 909 O SER A 55 -46.410 2.757 7.188 1.00 0.00 O ATOM 910 CB SER A 55 -44.804 2.185 4.083 1.00 0.00 C ATOM 911 OG SER A 55 -44.674 3.592 4.221 1.00 0.00 O ATOM 0 H SER A 55 -45.978 -0.105 4.784 1.00 0.00 H new ATOM 0 HA SER A 55 -44.254 1.921 6.175 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.895 1.738 3.681 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.615 1.924 3.403 1.00 0.00 H new ATOM 0 HG SER A 55 -44.488 3.991 3.345 1.00 0.00 H new ATOM 917 N LYS A 56 -47.301 2.567 5.164 1.00 0.00 N ATOM 918 CA LYS A 56 -48.556 3.239 5.585 1.00 0.00 C ATOM 919 C LYS A 56 -49.763 2.573 4.935 1.00 0.00 C ATOM 920 O LYS A 56 -50.074 1.433 5.215 1.00 0.00 O ATOM 921 CB LYS A 56 -48.500 4.708 5.136 1.00 0.00 C ATOM 922 CG LYS A 56 -47.255 5.376 5.737 1.00 0.00 C ATOM 923 CD LYS A 56 -47.240 6.867 5.369 1.00 0.00 C ATOM 924 CE LYS A 56 -46.393 7.069 4.108 1.00 0.00 C ATOM 925 NZ LYS A 56 -46.954 6.288 2.969 1.00 0.00 N ATOM 0 H LYS A 56 -47.269 2.274 4.188 1.00 0.00 H new ATOM 0 HA LYS A 56 -48.653 3.168 6.668 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -48.469 4.767 4.048 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -49.399 5.233 5.458 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -47.255 5.259 6.821 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -46.354 4.890 5.364 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -48.257 7.222 5.199 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -46.832 7.453 6.193 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -46.362 8.128 3.850 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -45.366 6.757 4.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -46.499 6.589 2.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -46.777 5.275 3.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -47.979 6.454 2.905 1.00 0.00 H new ATOM 939 N LYS A 57 -50.422 3.299 4.075 1.00 0.00 N ATOM 940 CA LYS A 57 -51.604 2.729 3.398 1.00 0.00 C ATOM 941 C LYS A 57 -51.193 1.675 2.377 1.00 0.00 C ATOM 942 O LYS A 57 -51.123 0.526 2.782 1.00 0.00 O ATOM 943 CB LYS A 57 -52.340 3.864 2.671 1.00 0.00 C ATOM 944 CG LYS A 57 -53.408 4.443 3.601 1.00 0.00 C ATOM 945 CD LYS A 57 -54.069 5.645 2.922 1.00 0.00 C ATOM 946 CE LYS A 57 -55.236 6.129 3.786 1.00 0.00 C ATOM 947 NZ LYS A 57 -54.736 6.672 5.080 1.00 0.00 N ATOM 948 OXT LYS A 57 -50.970 2.076 1.246 1.00 0.00 O ATOM 0 H LYS A 57 -50.189 4.258 3.817 1.00 0.00 H new ATOM 0 HA LYS A 57 -52.246 2.258 4.142 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -51.635 4.642 2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -52.800 3.489 1.757 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -54.156 3.684 3.832 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -52.958 4.746 4.546 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -53.343 6.447 2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -54.425 5.368 1.930 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -55.796 6.898 3.254 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -55.925 5.305 3.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -55.505 7.177 5.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -54.404 5.890 5.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -53.950 7.329 4.900 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -19.882 -4.829 -1.806 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.714 -2.414 6.362 1.00 0.00 ZN