USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=22 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 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 33 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 49 MET CE :methyl 164:sc= -0.301 (180deg=-0.519) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -4.78! C(o=-7.3!,f=-7.9!) USER MOD Set 2.2: A 38 SER OG : rot 175:sc= -2.5! USER MOD Set 3.1: A 23 THR OG1 : rot 80:sc= 0.301 USER MOD Set 3.2: A 40 LYS NZ :NH3+ -149:sc= -0.254 (180deg=-1.28!) USER MOD Single : A 1 LYS N :NH3+ 155:sc= -0.139 (180deg=-0.769) USER MOD Single : A 1 LYS NZ :NH3+ -119:sc= -0.871 (180deg=-2.67!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -114:sc= -1.72! (180deg=-2.17!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 100:sc= 0.282 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 25 THR OG1 : rot -108:sc= -0.437! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.0119 X(o=-0.012,f=-0.12) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -159:sc= -0.144 (180deg=-0.91) USER MOD Single : A 44 ASN :FLIP amide:sc=-0.00525 F(o=-1.4,f=-0.0053) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -163:sc= -0.186 (180deg=-0.812) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.141 USER MOD Single : A 52 LYS NZ :NH3+ 175:sc= -1.49 (180deg=-1.72) USER MOD Single : A 55 SER OG : rot -75:sc= 1 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 164:sc= -0.269 (180deg=-1.02) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.488 -1.903 -9.858 1.00 0.00 N ATOM 2 CA LYS A 1 -8.724 -2.721 -9.923 1.00 0.00 C ATOM 3 C LYS A 1 -9.828 -2.070 -9.098 1.00 0.00 C ATOM 4 O LYS A 1 -9.571 -1.488 -8.063 1.00 0.00 O ATOM 5 CB LYS A 1 -8.453 -4.125 -9.357 1.00 0.00 C ATOM 6 CG LYS A 1 -7.752 -3.997 -8.002 1.00 0.00 C ATOM 7 CD LYS A 1 -7.608 -5.389 -7.374 1.00 0.00 C ATOM 8 CE LYS A 1 -6.728 -6.269 -8.272 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.563 -6.998 -9.268 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.661 -2.508 -10.036 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.530 -1.153 -10.578 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.405 -1.473 -8.915 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.036 -2.793 -10.965 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.389 -4.672 -9.245 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.832 -4.695 -10.048 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.771 -3.539 -8.129 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.325 -3.345 -7.343 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.165 -5.307 -6.381 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.590 -5.846 -7.249 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.992 -5.652 -8.788 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.174 -6.982 -7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.456 -8.023 -9.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.561 -6.734 -9.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.255 -6.747 -10.229 1.00 0.00 H new ATOM 25 N TYR A 2 -11.039 -2.174 -9.574 1.00 0.00 N ATOM 26 CA TYR A 2 -12.167 -1.565 -8.827 1.00 0.00 C ATOM 27 C TYR A 2 -13.474 -2.298 -9.105 1.00 0.00 C ATOM 28 O TYR A 2 -14.377 -1.747 -9.704 1.00 0.00 O ATOM 29 CB TYR A 2 -12.332 -0.117 -9.282 1.00 0.00 C ATOM 30 CG TYR A 2 -11.034 0.652 -9.046 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.730 1.137 -7.793 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.160 0.890 -10.087 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.570 1.854 -7.582 1.00 0.00 C ATOM 34 CE2 TYR A 2 -8.999 1.606 -9.877 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.696 2.094 -8.622 1.00 0.00 C ATOM 36 OH TYR A 2 -7.537 2.814 -8.411 1.00 0.00 O ATOM 0 H TYR A 2 -11.291 -2.650 -10.440 1.00 0.00 H new ATOM 0 HA TYR A 2 -11.945 -1.627 -7.762 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.596 -0.086 -10.339 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.149 0.354 -8.736 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.405 0.955 -6.970 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.386 0.513 -11.074 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.345 2.230 -6.595 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.323 1.786 -10.700 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.039 2.887 -9.252 1.00 0.00 H new ATOM 46 N ILE A 3 -13.548 -3.527 -8.672 1.00 0.00 N ATOM 47 CA ILE A 3 -14.788 -4.320 -8.897 1.00 0.00 C ATOM 48 C ILE A 3 -15.174 -5.046 -7.618 1.00 0.00 C ATOM 49 O ILE A 3 -14.485 -5.951 -7.189 1.00 0.00 O ATOM 50 CB ILE A 3 -14.511 -5.361 -9.989 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.420 -4.682 -11.350 1.00 0.00 C ATOM 52 CG2 ILE A 3 -15.680 -6.358 -10.026 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.412 -5.438 -12.218 1.00 0.00 C ATOM 0 H ILE A 3 -12.804 -4.015 -8.173 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.598 -3.655 -9.196 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.571 -5.868 -9.770 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -15.398 -4.671 -11.831 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.111 -3.643 -11.233 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.497 -7.105 -10.799 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -15.768 -6.851 -9.058 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.605 -5.826 -10.248 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.341 -4.958 -13.194 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.435 -5.425 -11.735 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.741 -6.469 -12.344 1.00 0.00 H new ATOM 65 N CYS A 4 -16.267 -4.645 -7.021 1.00 0.00 N ATOM 66 CA CYS A 4 -16.678 -5.323 -5.772 1.00 0.00 C ATOM 67 C CYS A 4 -16.852 -6.816 -5.997 1.00 0.00 C ATOM 68 O CYS A 4 -17.629 -7.236 -6.826 1.00 0.00 O ATOM 69 CB CYS A 4 -18.011 -4.756 -5.288 1.00 0.00 C ATOM 70 SG CYS A 4 -18.863 -5.718 -4.022 1.00 0.00 S ATOM 0 H CYS A 4 -16.877 -3.893 -7.341 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.898 -5.155 -5.029 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.837 -3.753 -4.899 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.674 -4.654 -6.147 1.00 0.00 H new ATOM 75 N GLU A 5 -16.132 -7.587 -5.242 1.00 0.00 N ATOM 76 CA GLU A 5 -16.233 -9.056 -5.389 1.00 0.00 C ATOM 77 C GLU A 5 -17.574 -9.585 -4.880 1.00 0.00 C ATOM 78 O GLU A 5 -17.931 -10.717 -5.140 1.00 0.00 O ATOM 79 CB GLU A 5 -15.110 -9.700 -4.564 1.00 0.00 C ATOM 80 CG GLU A 5 -13.802 -9.634 -5.357 1.00 0.00 C ATOM 81 CD GLU A 5 -13.866 -10.625 -6.521 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.753 -11.805 -6.233 1.00 0.00 O ATOM 83 OE2 GLU A 5 -14.024 -10.146 -7.632 1.00 0.00 O ATOM 0 H GLU A 5 -15.478 -7.263 -4.530 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.149 -9.304 -6.447 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.999 -9.181 -3.612 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.359 -10.736 -4.335 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.642 -8.624 -5.733 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.958 -9.870 -4.709 1.00 0.00 H new ATOM 90 N GLU A 6 -18.295 -8.762 -4.165 1.00 0.00 N ATOM 91 CA GLU A 6 -19.600 -9.214 -3.643 1.00 0.00 C ATOM 92 C GLU A 6 -20.732 -8.896 -4.616 1.00 0.00 C ATOM 93 O GLU A 6 -21.297 -9.783 -5.224 1.00 0.00 O ATOM 94 CB GLU A 6 -19.866 -8.491 -2.313 1.00 0.00 C ATOM 95 CG GLU A 6 -20.947 -9.247 -1.541 1.00 0.00 C ATOM 96 CD GLU A 6 -20.369 -10.567 -1.028 1.00 0.00 C ATOM 97 OE1 GLU A 6 -19.255 -10.515 -0.535 1.00 0.00 O ATOM 98 OE2 GLU A 6 -21.075 -11.554 -1.160 1.00 0.00 O ATOM 0 H GLU A 6 -18.032 -7.806 -3.926 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.566 -10.295 -3.505 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.950 -8.438 -1.724 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.185 -7.465 -2.500 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.304 -8.644 -0.706 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.805 -9.438 -2.186 1.00 0.00 H new ATOM 105 N CYS A 7 -21.041 -7.636 -4.748 1.00 0.00 N ATOM 106 CA CYS A 7 -22.133 -7.246 -5.676 1.00 0.00 C ATOM 107 C CYS A 7 -21.683 -7.325 -7.128 1.00 0.00 C ATOM 108 O CYS A 7 -22.434 -7.734 -7.992 1.00 0.00 O ATOM 109 CB CYS A 7 -22.534 -5.792 -5.394 1.00 0.00 C ATOM 110 SG CYS A 7 -22.604 -5.254 -3.685 1.00 0.00 S ATOM 0 H CYS A 7 -20.587 -6.866 -4.256 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.966 -7.931 -5.519 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.832 -5.144 -5.919 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.516 -5.624 -5.837 1.00 0.00 H new ATOM 115 N GLY A 8 -20.460 -6.929 -7.372 1.00 0.00 N ATOM 116 CA GLY A 8 -19.941 -6.970 -8.767 1.00 0.00 C ATOM 117 C GLY A 8 -20.030 -5.572 -9.383 1.00 0.00 C ATOM 118 O GLY A 8 -19.986 -5.415 -10.587 1.00 0.00 O ATOM 0 H GLY A 8 -19.805 -6.582 -6.671 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.908 -7.317 -8.772 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.518 -7.679 -9.361 1.00 0.00 H new ATOM 122 N ILE A 9 -20.155 -4.580 -8.534 1.00 0.00 N ATOM 123 CA ILE A 9 -20.249 -3.194 -9.040 1.00 0.00 C ATOM 124 C ILE A 9 -18.990 -2.801 -9.808 1.00 0.00 C ATOM 125 O ILE A 9 -17.887 -3.156 -9.429 1.00 0.00 O ATOM 126 CB ILE A 9 -20.446 -2.241 -7.843 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.205 -0.993 -8.296 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.071 -1.793 -7.303 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.683 -1.334 -8.543 1.00 0.00 C ATOM 0 H ILE A 9 -20.195 -4.679 -7.520 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.095 -3.125 -9.724 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.006 -2.765 -7.068 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -21.125 -0.214 -7.538 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.758 -0.597 -9.208 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.214 -1.120 -6.458 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.505 -2.667 -6.980 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.522 -1.276 -8.090 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -23.214 -0.438 -8.865 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.756 -2.097 -9.318 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -23.129 -1.709 -7.622 1.00 0.00 H new ATOM 141 N ARG A 10 -19.188 -2.083 -10.886 1.00 0.00 N ATOM 142 CA ARG A 10 -18.034 -1.642 -11.711 1.00 0.00 C ATOM 143 C ARG A 10 -17.798 -0.144 -11.547 1.00 0.00 C ATOM 144 O ARG A 10 -18.575 0.661 -12.022 1.00 0.00 O ATOM 145 CB ARG A 10 -18.374 -1.930 -13.181 1.00 0.00 C ATOM 146 CG ARG A 10 -17.142 -1.669 -14.060 1.00 0.00 C ATOM 147 CD ARG A 10 -16.907 -2.878 -14.970 1.00 0.00 C ATOM 148 NE ARG A 10 -15.909 -2.513 -16.013 1.00 0.00 N ATOM 149 CZ ARG A 10 -15.874 -3.188 -17.130 1.00 0.00 C ATOM 150 NH1 ARG A 10 -15.430 -4.415 -17.110 1.00 0.00 N ATOM 151 NH2 ARG A 10 -16.284 -2.614 -18.228 1.00 0.00 N ATOM 0 H ARG A 10 -20.102 -1.786 -11.226 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.135 -2.173 -11.397 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.699 -2.964 -13.293 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.202 -1.299 -13.503 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.292 -0.771 -14.660 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.266 -1.493 -13.436 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.548 -3.725 -14.385 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.843 -3.186 -15.436 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.259 -1.743 -15.856 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.118 -4.830 -16.232 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.395 -4.959 -17.972 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -16.625 -1.653 -18.204 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.264 -3.126 -19.110 1.00 0.00 H new HETATM 165 N ABA A 11 -16.728 0.200 -10.875 1.00 0.00 N HETATM 166 CA ABA A 11 -16.416 1.641 -10.665 1.00 0.00 C HETATM 167 C ABA A 11 -14.934 1.913 -10.920 1.00 0.00 C HETATM 168 O ABA A 11 -14.151 2.017 -9.999 1.00 0.00 O HETATM 169 CB ABA A 11 -16.739 1.992 -9.208 1.00 0.00 C HETATM 170 CG ABA A 11 -18.245 2.213 -9.065 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.775 1.303 -9.347 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.556 3.031 -9.715 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.479 2.463 -8.030 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -16.198 2.890 -8.909 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -16.413 1.189 -8.547 1.00 0.00 H new HETATM 0 HA ABA A 11 -17.007 2.243 -11.355 1.00 0.00 H new HETATM 0 H ABA A 11 -15.989 -0.447 -11.151 1.00 0.00 H new ATOM 178 N LYS A 12 -14.585 2.031 -12.170 1.00 0.00 N ATOM 179 CA LYS A 12 -13.166 2.295 -12.523 1.00 0.00 C ATOM 180 C LYS A 12 -12.546 3.397 -11.661 1.00 0.00 C ATOM 181 O LYS A 12 -11.343 3.442 -11.497 1.00 0.00 O ATOM 182 CB LYS A 12 -13.114 2.738 -13.992 1.00 0.00 C ATOM 183 CG LYS A 12 -13.599 1.589 -14.879 1.00 0.00 C ATOM 184 CD LYS A 12 -13.797 2.105 -16.306 1.00 0.00 C ATOM 185 CE LYS A 12 -13.563 0.957 -17.291 1.00 0.00 C ATOM 186 NZ LYS A 12 -14.502 -0.166 -17.017 1.00 0.00 N ATOM 0 H LYS A 12 -15.223 1.956 -12.962 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.598 1.381 -12.351 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.739 3.618 -14.142 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.097 3.020 -14.264 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.873 0.776 -14.871 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.535 1.185 -14.492 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.805 2.503 -16.425 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.105 2.922 -16.510 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.700 1.313 -18.312 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.534 0.606 -17.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.966 -0.996 -16.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.179 0.119 -16.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.018 -0.407 -17.887 1.00 0.00 H new ATOM 200 N LYS A 13 -13.364 4.264 -11.124 1.00 0.00 N ATOM 201 CA LYS A 13 -12.801 5.356 -10.279 1.00 0.00 C ATOM 202 C LYS A 13 -12.755 4.934 -8.786 1.00 0.00 C ATOM 203 O LYS A 13 -13.637 4.239 -8.323 1.00 0.00 O ATOM 204 CB LYS A 13 -13.722 6.586 -10.406 1.00 0.00 C ATOM 205 CG LYS A 13 -13.827 7.005 -11.882 1.00 0.00 C ATOM 206 CD LYS A 13 -12.530 7.697 -12.333 1.00 0.00 C ATOM 207 CE LYS A 13 -11.934 6.923 -13.511 1.00 0.00 C ATOM 208 NZ LYS A 13 -10.715 7.610 -14.022 1.00 0.00 N ATOM 0 H LYS A 13 -14.378 4.264 -11.231 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.788 5.577 -10.614 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.712 6.353 -10.013 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.328 7.410 -9.811 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.015 6.129 -12.503 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.673 7.679 -12.017 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.735 8.727 -12.625 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.818 7.735 -11.509 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.683 5.909 -13.199 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.672 6.838 -14.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.323 7.072 -14.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.964 8.569 -14.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.006 7.669 -13.263 1.00 0.00 H new ATOM 222 N PRO A 14 -11.719 5.362 -8.046 1.00 0.00 N ATOM 223 CA PRO A 14 -11.603 5.008 -6.625 1.00 0.00 C ATOM 224 C PRO A 14 -12.776 5.552 -5.815 1.00 0.00 C ATOM 225 O PRO A 14 -13.592 4.799 -5.334 1.00 0.00 O ATOM 226 CB PRO A 14 -10.305 5.688 -6.148 1.00 0.00 C ATOM 227 CG PRO A 14 -9.766 6.541 -7.328 1.00 0.00 C ATOM 228 CD PRO A 14 -10.611 6.194 -8.561 1.00 0.00 C ATOM 0 HA PRO A 14 -11.597 3.926 -6.493 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.498 6.315 -5.278 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.570 4.942 -5.846 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.838 7.604 -7.099 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.713 6.325 -7.510 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.987 7.094 -9.047 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.023 5.653 -9.302 1.00 0.00 H new ATOM 236 N SER A 15 -12.828 6.860 -5.681 1.00 0.00 N ATOM 237 CA SER A 15 -13.937 7.492 -4.905 1.00 0.00 C ATOM 238 C SER A 15 -15.241 6.723 -5.072 1.00 0.00 C ATOM 239 O SER A 15 -15.951 6.483 -4.115 1.00 0.00 O ATOM 240 CB SER A 15 -14.140 8.920 -5.429 1.00 0.00 C ATOM 241 OG SER A 15 -14.405 8.746 -6.814 1.00 0.00 O ATOM 0 H SER A 15 -12.150 7.512 -6.076 1.00 0.00 H new ATOM 0 HA SER A 15 -13.669 7.489 -3.848 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.969 9.416 -4.924 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.254 9.534 -5.267 1.00 0.00 H new ATOM 0 HG SER A 15 -15.370 8.805 -6.972 1.00 0.00 H new ATOM 247 N MET A 16 -15.527 6.340 -6.283 1.00 0.00 N ATOM 248 CA MET A 16 -16.776 5.587 -6.526 1.00 0.00 C ATOM 249 C MET A 16 -16.711 4.217 -5.854 1.00 0.00 C ATOM 250 O MET A 16 -17.592 3.853 -5.101 1.00 0.00 O ATOM 251 CB MET A 16 -16.937 5.405 -8.038 1.00 0.00 C ATOM 252 CG MET A 16 -17.450 6.712 -8.646 1.00 0.00 C ATOM 253 SD MET A 16 -16.849 8.258 -7.921 1.00 0.00 S ATOM 254 CE MET A 16 -18.462 9.054 -7.712 1.00 0.00 C ATOM 0 H MET A 16 -14.952 6.516 -7.107 1.00 0.00 H new ATOM 0 HA MET A 16 -17.622 6.135 -6.112 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.983 5.130 -8.488 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.634 4.593 -8.247 1.00 0.00 H new ATOM 0 HG2 MET A 16 -17.194 6.714 -9.705 1.00 0.00 H new ATOM 0 HG3 MET A 16 -18.538 6.710 -8.581 1.00 0.00 H new ATOM 0 HE1 MET A 16 -18.326 10.041 -7.270 1.00 0.00 H new ATOM 0 HE2 MET A 16 -18.947 9.155 -8.683 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.086 8.446 -7.057 1.00 0.00 H new ATOM 264 N LEU A 17 -15.665 3.480 -6.136 1.00 0.00 N ATOM 265 CA LEU A 17 -15.539 2.136 -5.514 1.00 0.00 C ATOM 266 C LEU A 17 -15.201 2.304 -4.035 1.00 0.00 C ATOM 267 O LEU A 17 -15.937 1.854 -3.179 1.00 0.00 O ATOM 268 CB LEU A 17 -14.400 1.366 -6.243 1.00 0.00 C ATOM 269 CG LEU A 17 -14.443 -0.182 -5.973 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.669 -0.482 -4.498 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.563 -0.859 -6.782 1.00 0.00 C ATOM 0 H LEU A 17 -14.906 3.750 -6.761 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.471 1.578 -5.602 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.475 1.546 -7.316 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.436 1.760 -5.920 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.476 -0.578 -6.282 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.693 -1.561 -4.346 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.858 -0.051 -3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.617 -0.049 -4.180 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.567 -1.929 -6.574 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.525 -0.431 -6.500 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.392 -0.697 -7.846 1.00 0.00 H new ATOM 283 N LYS A 18 -14.084 2.948 -3.770 1.00 0.00 N ATOM 284 CA LYS A 18 -13.662 3.169 -2.355 1.00 0.00 C ATOM 285 C LYS A 18 -14.878 3.408 -1.460 1.00 0.00 C ATOM 286 O LYS A 18 -14.928 2.957 -0.328 1.00 0.00 O ATOM 287 CB LYS A 18 -12.747 4.409 -2.321 1.00 0.00 C ATOM 288 CG LYS A 18 -12.789 5.052 -0.926 1.00 0.00 C ATOM 289 CD LYS A 18 -11.590 5.994 -0.766 1.00 0.00 C ATOM 290 CE LYS A 18 -12.062 7.303 -0.129 1.00 0.00 C ATOM 291 NZ LYS A 18 -10.912 8.229 0.071 1.00 0.00 N ATOM 0 H LYS A 18 -13.451 3.327 -4.474 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.137 2.288 -1.986 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.725 4.124 -2.569 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.068 5.130 -3.073 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.720 5.604 -0.795 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.765 4.280 -0.156 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.826 5.528 -0.144 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.135 6.191 -1.737 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.811 7.775 -0.765 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.541 7.097 0.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.249 9.112 0.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.211 7.782 0.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.472 8.440 -0.848 1.00 0.00 H new ATOM 305 N LYS A 19 -15.836 4.118 -1.978 1.00 0.00 N ATOM 306 CA LYS A 19 -17.038 4.385 -1.177 1.00 0.00 C ATOM 307 C LYS A 19 -17.928 3.150 -1.166 1.00 0.00 C ATOM 308 O LYS A 19 -18.409 2.728 -0.131 1.00 0.00 O ATOM 309 CB LYS A 19 -17.813 5.545 -1.821 1.00 0.00 C ATOM 310 CG LYS A 19 -17.259 6.873 -1.300 1.00 0.00 C ATOM 311 CD LYS A 19 -17.940 8.026 -2.042 1.00 0.00 C ATOM 312 CE LYS A 19 -17.654 9.334 -1.303 1.00 0.00 C ATOM 313 NZ LYS A 19 -18.652 9.548 -0.217 1.00 0.00 N ATOM 0 H LYS A 19 -15.832 4.519 -2.916 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.750 4.639 -0.157 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.722 5.500 -2.906 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.874 5.463 -1.586 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.436 6.959 -0.228 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.180 6.915 -1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.571 8.084 -3.066 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.015 7.854 -2.099 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.649 9.308 -0.882 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.685 10.169 -2.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.444 10.440 0.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.607 9.593 -0.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.603 8.760 0.460 1.00 0.00 H new ATOM 327 N HIS A 20 -18.103 2.572 -2.326 1.00 0.00 N ATOM 328 CA HIS A 20 -18.953 1.367 -2.421 1.00 0.00 C ATOM 329 C HIS A 20 -18.457 0.283 -1.483 1.00 0.00 C ATOM 330 O HIS A 20 -19.212 -0.257 -0.700 1.00 0.00 O ATOM 331 CB HIS A 20 -18.877 0.828 -3.851 1.00 0.00 C ATOM 332 CG HIS A 20 -19.666 -0.462 -3.929 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.785 -0.616 -4.523 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.372 -1.684 -3.370 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.213 -1.811 -4.380 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.371 -2.519 -3.664 1.00 0.00 N ATOM 0 H HIS A 20 -17.692 2.887 -3.205 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.974 1.637 -2.151 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.279 1.559 -4.552 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.839 0.653 -4.134 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.271 0.116 -5.041 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.490 -1.925 -2.795 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.139 -2.186 -4.791 1.00 0.00 H new ATOM 344 N ILE A 21 -17.191 -0.023 -1.577 1.00 0.00 N ATOM 345 CA ILE A 21 -16.646 -1.076 -0.688 1.00 0.00 C ATOM 346 C ILE A 21 -16.860 -0.694 0.777 1.00 0.00 C ATOM 347 O ILE A 21 -17.125 -1.545 1.604 1.00 0.00 O ATOM 348 CB ILE A 21 -15.142 -1.268 -0.989 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.567 -2.427 -0.169 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.381 0.013 -0.633 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.618 -3.703 -1.010 1.00 0.00 C ATOM 0 H ILE A 21 -16.525 0.404 -2.220 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.168 -2.015 -0.872 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.031 -1.493 -2.050 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.540 -2.209 0.123 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.138 -2.558 0.750 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.321 -0.123 -0.845 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.767 0.842 -1.226 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.514 0.232 0.426 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.211 -4.534 -0.435 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -15.652 -3.920 -1.279 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.028 -3.565 -1.916 1.00 0.00 H new ATOM 363 N ARG A 22 -16.757 0.577 1.076 1.00 0.00 N ATOM 364 CA ARG A 22 -16.958 0.996 2.489 1.00 0.00 C ATOM 365 C ARG A 22 -18.419 0.855 2.894 1.00 0.00 C ATOM 366 O ARG A 22 -18.734 0.836 4.059 1.00 0.00 O ATOM 367 CB ARG A 22 -16.549 2.469 2.635 1.00 0.00 C ATOM 368 CG ARG A 22 -15.027 2.563 2.774 1.00 0.00 C ATOM 369 CD ARG A 22 -14.638 4.022 3.023 1.00 0.00 C ATOM 370 NE ARG A 22 -14.234 4.180 4.449 1.00 0.00 N ATOM 371 CZ ARG A 22 -14.465 5.311 5.060 1.00 0.00 C ATOM 372 NH1 ARG A 22 -14.280 6.428 4.411 1.00 0.00 N ATOM 373 NH2 ARG A 22 -14.871 5.286 6.300 1.00 0.00 N ATOM 0 H ARG A 22 -16.547 1.326 0.416 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.350 0.359 3.131 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.882 3.038 1.767 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.033 2.907 3.508 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.685 1.936 3.598 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.543 2.193 1.870 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.818 4.311 2.365 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.477 4.680 2.794 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.781 3.411 4.943 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.960 6.408 3.443 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.455 7.321 4.872 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.003 4.393 6.776 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -15.056 6.159 6.794 1.00 0.00 H new ATOM 387 N THR A 23 -19.289 0.754 1.930 1.00 0.00 N ATOM 388 CA THR A 23 -20.726 0.614 2.279 1.00 0.00 C ATOM 389 C THR A 23 -21.018 -0.758 2.880 1.00 0.00 C ATOM 390 O THR A 23 -21.956 -0.914 3.637 1.00 0.00 O ATOM 391 CB THR A 23 -21.563 0.783 1.007 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.229 2.063 0.508 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.064 0.877 1.344 1.00 0.00 C ATOM 0 H THR A 23 -19.072 0.762 0.933 1.00 0.00 H new ATOM 0 HA THR A 23 -20.978 1.376 3.016 1.00 0.00 H new ATOM 0 HB THR A 23 -21.377 -0.050 0.329 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.379 2.013 0.022 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.637 0.997 0.424 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.380 -0.034 1.853 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.238 1.735 1.994 1.00 0.00 H new ATOM 401 N HIS A 24 -20.214 -1.732 2.539 1.00 0.00 N ATOM 402 CA HIS A 24 -20.453 -3.089 3.097 1.00 0.00 C ATOM 403 C HIS A 24 -20.103 -3.119 4.579 1.00 0.00 C ATOM 404 O HIS A 24 -20.021 -4.172 5.179 1.00 0.00 O ATOM 405 CB HIS A 24 -19.552 -4.097 2.365 1.00 0.00 C ATOM 406 CG HIS A 24 -20.159 -4.442 1.001 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.174 -5.203 0.806 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.760 -4.046 -0.265 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.428 -5.309 -0.446 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.579 -4.610 -1.147 1.00 0.00 N ATOM 0 H HIS A 24 -19.416 -1.646 1.909 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.504 -3.345 2.966 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.554 -3.678 2.234 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.442 -5.001 2.963 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.706 -5.661 1.546 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.930 -3.394 -0.495 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.233 -5.896 -0.863 1.00 0.00 H new ATOM 418 N THR A 25 -19.900 -1.957 5.142 1.00 0.00 N ATOM 419 CA THR A 25 -19.554 -1.892 6.573 1.00 0.00 C ATOM 420 C THR A 25 -20.802 -1.647 7.406 1.00 0.00 C ATOM 421 O THR A 25 -21.660 -2.499 7.523 1.00 0.00 O ATOM 422 CB THR A 25 -18.604 -0.707 6.757 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.298 0.399 6.243 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.367 -0.846 5.857 1.00 0.00 C ATOM 0 H THR A 25 -19.961 -1.057 4.665 1.00 0.00 H new ATOM 0 HA THR A 25 -19.097 -2.829 6.891 1.00 0.00 H new ATOM 0 HB THR A 25 -18.302 -0.632 7.802 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.897 0.669 5.391 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.709 0.010 6.008 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.834 -1.763 6.110 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.679 -0.884 4.813 1.00 0.00 H new ATOM 432 N ASP A 26 -20.871 -0.482 7.968 1.00 0.00 N ATOM 433 CA ASP A 26 -22.038 -0.127 8.801 1.00 0.00 C ATOM 434 C ASP A 26 -22.270 1.361 8.700 1.00 0.00 C ATOM 435 O ASP A 26 -22.734 1.999 9.624 1.00 0.00 O ATOM 436 CB ASP A 26 -21.742 -0.498 10.262 1.00 0.00 C ATOM 437 CG ASP A 26 -21.543 -2.011 10.372 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.546 -2.675 10.574 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.399 -2.417 10.248 1.00 0.00 O ATOM 0 H ASP A 26 -20.161 0.246 7.885 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.922 -0.665 8.459 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.849 0.023 10.607 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.564 -0.181 10.903 1.00 0.00 H new ATOM 444 N VAL A 27 -21.932 1.880 7.559 1.00 0.00 N ATOM 445 CA VAL A 27 -22.103 3.329 7.324 1.00 0.00 C ATOM 446 C VAL A 27 -23.415 3.632 6.591 1.00 0.00 C ATOM 447 O VAL A 27 -23.439 4.374 5.635 1.00 0.00 O ATOM 448 CB VAL A 27 -20.907 3.797 6.478 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.846 2.985 5.177 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.055 5.287 6.153 1.00 0.00 C ATOM 0 H VAL A 27 -21.542 1.357 6.775 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.144 3.854 8.278 1.00 0.00 H new ATOM 0 HB VAL A 27 -19.986 3.643 7.040 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.998 3.319 4.579 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.730 1.927 5.413 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.767 3.132 4.613 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.206 5.615 5.554 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.977 5.448 5.594 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.088 5.860 7.080 1.00 0.00 H new ATOM 460 N ARG A 28 -24.480 3.041 7.069 1.00 0.00 N ATOM 461 CA ARG A 28 -25.816 3.260 6.441 1.00 0.00 C ATOM 462 C ARG A 28 -26.780 3.941 7.450 1.00 0.00 C ATOM 463 O ARG A 28 -27.522 3.268 8.134 1.00 0.00 O ATOM 464 CB ARG A 28 -26.394 1.879 6.093 1.00 0.00 C ATOM 465 CG ARG A 28 -25.645 1.295 4.892 1.00 0.00 C ATOM 466 CD ARG A 28 -25.814 -0.229 4.883 1.00 0.00 C ATOM 467 NE ARG A 28 -25.925 -0.697 3.472 1.00 0.00 N ATOM 468 CZ ARG A 28 -26.702 -1.709 3.193 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.522 -2.835 3.826 1.00 0.00 N ATOM 470 NH2 ARG A 28 -27.634 -1.559 2.292 1.00 0.00 N ATOM 0 H ARG A 28 -24.481 2.412 7.872 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.710 3.893 5.560 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.305 1.211 6.949 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.456 1.965 5.865 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.031 1.721 3.966 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.588 1.555 4.946 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.964 -0.705 5.372 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.704 -0.512 5.445 1.00 0.00 H new ATOM 0 HE ARG A 28 -25.399 -0.232 2.732 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -25.784 -2.914 4.526 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -27.119 -3.636 3.621 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -27.746 -0.662 1.819 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -28.250 -2.338 2.061 1.00 0.00 H new ATOM 484 N PRO A 29 -26.747 5.272 7.531 1.00 0.00 N ATOM 485 CA PRO A 29 -27.623 6.006 8.462 1.00 0.00 C ATOM 486 C PRO A 29 -29.110 5.892 8.101 1.00 0.00 C ATOM 487 O PRO A 29 -29.963 6.084 8.944 1.00 0.00 O ATOM 488 CB PRO A 29 -27.179 7.479 8.345 1.00 0.00 C ATOM 489 CG PRO A 29 -26.033 7.542 7.295 1.00 0.00 C ATOM 490 CD PRO A 29 -25.836 6.122 6.741 1.00 0.00 C ATOM 0 HA PRO A 29 -27.530 5.598 9.468 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.015 8.108 8.038 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -26.836 7.853 9.309 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.286 8.235 6.493 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.113 7.906 7.753 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.076 6.076 5.679 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.801 5.797 6.848 1.00 0.00 H new ATOM 498 N TYR A 30 -29.400 5.592 6.865 1.00 0.00 N ATOM 499 CA TYR A 30 -30.832 5.471 6.469 1.00 0.00 C ATOM 500 C TYR A 30 -31.418 4.135 6.930 1.00 0.00 C ATOM 501 O TYR A 30 -31.359 3.158 6.218 1.00 0.00 O ATOM 502 CB TYR A 30 -30.923 5.546 4.934 1.00 0.00 C ATOM 503 CG TYR A 30 -30.431 6.916 4.454 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.144 8.061 4.751 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.271 7.026 3.712 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.703 9.294 4.313 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.832 8.258 3.275 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.545 9.402 3.572 1.00 0.00 C ATOM 509 OH TYR A 30 -29.104 10.635 3.136 1.00 0.00 O ATOM 0 H TYR A 30 -28.720 5.428 6.123 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.395 6.279 6.936 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.322 4.755 4.485 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.952 5.385 4.613 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.053 7.991 5.330 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.703 6.139 3.472 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.270 10.181 4.553 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -27.923 8.328 2.696 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.272 10.525 2.629 1.00 0.00 H new ATOM 519 N HIS A 31 -31.980 4.123 8.117 1.00 0.00 N ATOM 520 CA HIS A 31 -32.576 2.855 8.641 1.00 0.00 C ATOM 521 C HIS A 31 -34.095 2.838 8.463 1.00 0.00 C ATOM 522 O HIS A 31 -34.760 3.823 8.716 1.00 0.00 O ATOM 523 CB HIS A 31 -32.271 2.761 10.146 1.00 0.00 C ATOM 524 CG HIS A 31 -30.794 3.072 10.394 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.856 2.250 10.272 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.195 4.251 10.794 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.735 2.782 10.551 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.856 4.061 10.896 1.00 0.00 N ATOM 0 H HIS A 31 -32.051 4.929 8.739 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.148 2.018 8.089 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.898 3.461 10.698 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.509 1.763 10.513 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.712 5.178 10.994 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.793 2.256 10.512 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.131 4.725 11.167 1.00 0.00 H new ATOM 536 N CYS A 32 -34.621 1.714 8.031 1.00 0.00 N ATOM 537 CA CYS A 32 -36.092 1.631 7.840 1.00 0.00 C ATOM 538 C CYS A 32 -36.809 1.932 9.150 1.00 0.00 C ATOM 539 O CYS A 32 -36.266 1.722 10.217 1.00 0.00 O ATOM 540 CB CYS A 32 -36.463 0.200 7.395 1.00 0.00 C ATOM 541 SG CYS A 32 -38.191 -0.312 7.643 1.00 0.00 S ATOM 0 H CYS A 32 -34.099 0.867 7.808 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.393 2.357 7.085 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.228 0.102 6.335 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.821 -0.500 7.930 1.00 0.00 H new ATOM 546 N THR A 33 -38.016 2.417 9.053 1.00 0.00 N ATOM 547 CA THR A 33 -38.770 2.732 10.292 1.00 0.00 C ATOM 548 C THR A 33 -39.424 1.474 10.859 1.00 0.00 C ATOM 549 O THR A 33 -40.296 1.549 11.703 1.00 0.00 O ATOM 550 CB THR A 33 -39.858 3.755 9.952 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.226 4.708 9.120 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.273 4.547 11.199 1.00 0.00 C ATOM 0 H THR A 33 -38.506 2.606 8.179 1.00 0.00 H new ATOM 0 HA THR A 33 -38.084 3.133 11.038 1.00 0.00 H new ATOM 0 HB THR A 33 -40.720 3.248 9.518 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.873 5.397 8.862 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.047 5.267 10.932 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.660 3.862 11.953 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.408 5.076 11.599 1.00 0.00 H new ATOM 560 N TYR A 34 -38.986 0.340 10.379 1.00 0.00 N ATOM 561 CA TYR A 34 -39.560 -0.941 10.870 1.00 0.00 C ATOM 562 C TYR A 34 -38.473 -2.008 10.971 1.00 0.00 C ATOM 563 O TYR A 34 -38.162 -2.488 12.043 1.00 0.00 O ATOM 564 CB TYR A 34 -40.622 -1.431 9.868 1.00 0.00 C ATOM 565 CG TYR A 34 -41.724 -0.380 9.712 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.546 0.709 8.883 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.925 -0.524 10.375 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.555 1.637 8.718 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.933 0.405 10.210 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.755 1.492 9.380 1.00 0.00 C ATOM 571 OH TYR A 34 -44.762 2.420 9.215 1.00 0.00 O ATOM 0 H TYR A 34 -38.258 0.248 9.671 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.999 -0.774 11.853 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.158 -1.628 8.902 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.052 -2.371 10.213 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.610 0.836 8.359 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.078 -1.370 11.028 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.403 2.483 8.065 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.868 0.279 10.735 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.538 2.161 9.755 1.00 0.00 H new ATOM 581 N CYS A 35 -37.917 -2.356 9.843 1.00 0.00 N ATOM 582 CA CYS A 35 -36.847 -3.388 9.829 1.00 0.00 C ATOM 583 C CYS A 35 -35.581 -2.891 10.500 1.00 0.00 C ATOM 584 O CYS A 35 -35.543 -1.810 11.055 1.00 0.00 O ATOM 585 CB CYS A 35 -36.489 -3.697 8.368 1.00 0.00 C ATOM 586 SG CYS A 35 -37.824 -4.111 7.243 1.00 0.00 S ATOM 0 H CYS A 35 -38.159 -1.969 8.931 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.218 -4.263 10.362 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.967 -2.831 7.962 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.781 -4.526 8.366 1.00 0.00 H new ATOM 591 N ASN A 36 -34.564 -3.708 10.427 1.00 0.00 N ATOM 592 CA ASN A 36 -33.266 -3.347 11.037 1.00 0.00 C ATOM 593 C ASN A 36 -32.248 -3.127 9.930 1.00 0.00 C ATOM 594 O ASN A 36 -31.071 -2.956 10.179 1.00 0.00 O ATOM 595 CB ASN A 36 -32.798 -4.513 11.921 1.00 0.00 C ATOM 596 CG ASN A 36 -31.853 -3.981 13.000 1.00 0.00 C ATOM 597 OD1 ASN A 36 -32.192 -3.089 13.753 1.00 0.00 O ATOM 598 ND2 ASN A 36 -30.661 -4.499 13.109 1.00 0.00 N ATOM 0 H ASN A 36 -34.584 -4.617 9.965 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.368 -2.441 11.634 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.656 -5.002 12.382 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.291 -5.263 11.315 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.019 -4.155 13.823 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.371 -5.248 12.480 1.00 0.00 H new ATOM 605 N PHE A 37 -32.735 -3.139 8.714 1.00 0.00 N ATOM 606 CA PHE A 37 -31.838 -2.935 7.555 1.00 0.00 C ATOM 607 C PHE A 37 -31.625 -1.454 7.308 1.00 0.00 C ATOM 608 O PHE A 37 -32.378 -0.631 7.789 1.00 0.00 O ATOM 609 CB PHE A 37 -32.505 -3.549 6.316 1.00 0.00 C ATOM 610 CG PHE A 37 -31.427 -3.952 5.310 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.706 -5.119 5.483 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.161 -3.154 4.213 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.734 -5.481 4.573 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.189 -3.518 3.303 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.477 -4.681 3.484 1.00 0.00 C ATOM 0 H PHE A 37 -33.718 -3.282 8.482 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.875 -3.405 7.755 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.097 -4.419 6.601 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.190 -2.832 5.864 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.905 -5.751 6.336 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.717 -2.240 4.067 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.174 -6.394 4.716 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -29.987 -2.889 2.448 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.717 -4.966 2.772 1.00 0.00 H new ATOM 625 N SER A 38 -30.605 -1.133 6.566 1.00 0.00 N ATOM 626 CA SER A 38 -30.347 0.291 6.290 1.00 0.00 C ATOM 627 C SER A 38 -29.692 0.472 4.932 1.00 0.00 C ATOM 628 O SER A 38 -29.268 -0.484 4.312 1.00 0.00 O ATOM 629 CB SER A 38 -29.415 0.832 7.374 1.00 0.00 C ATOM 630 OG SER A 38 -29.386 2.230 7.136 1.00 0.00 O ATOM 0 H SER A 38 -29.949 -1.792 6.146 1.00 0.00 H new ATOM 0 HA SER A 38 -31.294 0.831 6.288 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.790 0.605 8.372 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.420 0.394 7.300 1.00 0.00 H new ATOM 0 HG SER A 38 -28.865 2.671 7.839 1.00 0.00 H new ATOM 636 N PHE A 39 -29.623 1.703 4.496 1.00 0.00 N ATOM 637 CA PHE A 39 -29.006 1.987 3.184 1.00 0.00 C ATOM 638 C PHE A 39 -28.061 3.182 3.268 1.00 0.00 C ATOM 639 O PHE A 39 -28.136 3.976 4.183 1.00 0.00 O ATOM 640 CB PHE A 39 -30.144 2.311 2.219 1.00 0.00 C ATOM 641 CG PHE A 39 -31.273 1.300 2.443 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.163 1.469 3.488 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.409 0.197 1.618 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.171 0.554 3.705 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.421 -0.719 1.837 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.301 -0.539 2.882 1.00 0.00 C ATOM 0 H PHE A 39 -29.970 2.520 4.999 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.424 1.127 2.851 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.505 3.326 2.386 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.792 2.264 1.188 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.068 2.325 4.140 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.721 0.051 0.799 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.860 0.696 4.524 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.522 -1.577 1.188 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.091 -1.255 3.054 1.00 0.00 H new ATOM 656 N LYS A 40 -27.179 3.275 2.316 1.00 0.00 N ATOM 657 CA LYS A 40 -26.214 4.401 2.307 1.00 0.00 C ATOM 658 C LYS A 40 -26.817 5.617 1.618 1.00 0.00 C ATOM 659 O LYS A 40 -26.327 6.720 1.761 1.00 0.00 O ATOM 660 CB LYS A 40 -24.973 3.931 1.523 1.00 0.00 C ATOM 661 CG LYS A 40 -23.988 5.093 1.303 1.00 0.00 C ATOM 662 CD LYS A 40 -23.599 5.693 2.651 1.00 0.00 C ATOM 663 CE LYS A 40 -22.277 6.446 2.498 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.195 5.513 2.075 1.00 0.00 N ATOM 0 H LYS A 40 -27.086 2.617 1.542 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.956 4.684 3.327 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.477 3.127 2.067 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.280 3.522 0.560 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.100 4.737 0.782 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.444 5.856 0.672 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.379 6.369 3.001 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.500 4.906 3.399 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.388 7.242 1.762 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.009 6.920 3.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.285 5.839 2.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.400 4.558 2.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -21.143 5.489 1.037 1.00 0.00 H new ATOM 678 N THR A 41 -27.879 5.391 0.890 1.00 0.00 N ATOM 679 CA THR A 41 -28.538 6.514 0.177 1.00 0.00 C ATOM 680 C THR A 41 -30.026 6.564 0.480 1.00 0.00 C ATOM 681 O THR A 41 -30.620 5.580 0.874 1.00 0.00 O ATOM 682 CB THR A 41 -28.357 6.290 -1.324 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.324 5.318 -1.675 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.006 5.612 -1.612 1.00 0.00 C ATOM 0 H THR A 41 -28.315 4.478 0.761 1.00 0.00 H new ATOM 0 HA THR A 41 -28.088 7.452 0.503 1.00 0.00 H new ATOM 0 HB THR A 41 -28.431 7.240 -1.854 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.263 5.127 -2.634 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.896 5.461 -2.686 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.196 6.246 -1.250 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.967 4.648 -1.104 1.00 0.00 H new ATOM 692 N LYS A 42 -30.599 7.718 0.293 1.00 0.00 N ATOM 693 CA LYS A 42 -32.039 7.867 0.558 1.00 0.00 C ATOM 694 C LYS A 42 -32.852 7.261 -0.575 1.00 0.00 C ATOM 695 O LYS A 42 -34.020 6.963 -0.417 1.00 0.00 O ATOM 696 CB LYS A 42 -32.359 9.365 0.657 1.00 0.00 C ATOM 697 CG LYS A 42 -33.875 9.553 0.754 1.00 0.00 C ATOM 698 CD LYS A 42 -34.172 10.973 1.241 1.00 0.00 C ATOM 699 CE LYS A 42 -35.686 11.155 1.374 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.388 10.593 0.185 1.00 0.00 N ATOM 0 H LYS A 42 -30.125 8.561 -0.032 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.293 7.354 1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.871 9.796 1.531 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.971 9.890 -0.216 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.338 9.384 -0.218 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.302 8.823 1.441 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.687 11.150 2.201 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.766 11.703 0.540 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.039 10.661 2.279 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.923 12.214 1.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.333 11.019 0.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -35.840 10.804 -0.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -36.481 9.563 0.292 1.00 0.00 H new ATOM 714 N GLY A 43 -32.218 7.087 -1.704 1.00 0.00 N ATOM 715 CA GLY A 43 -32.943 6.498 -2.864 1.00 0.00 C ATOM 716 C GLY A 43 -33.450 5.099 -2.512 1.00 0.00 C ATOM 717 O GLY A 43 -34.636 4.837 -2.550 1.00 0.00 O ATOM 0 H GLY A 43 -31.240 7.325 -1.871 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.781 7.138 -3.142 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.281 6.446 -3.728 1.00 0.00 H new ATOM 721 N ASN A 44 -32.538 4.230 -2.178 1.00 0.00 N ATOM 722 CA ASN A 44 -32.939 2.852 -1.821 1.00 0.00 C ATOM 723 C ASN A 44 -34.026 2.863 -0.751 1.00 0.00 C ATOM 724 O ASN A 44 -34.887 2.007 -0.729 1.00 0.00 O ATOM 725 CB ASN A 44 -31.709 2.122 -1.269 1.00 0.00 C ATOM 726 CG ASN A 44 -30.829 1.662 -2.434 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.427 2.543 -3.310 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -30.499 0.499 -2.555 1.00 0.00 N flip ATOM 0 H ASN A 44 -31.536 4.418 -2.138 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.329 2.352 -2.707 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.145 2.783 -0.611 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -32.018 1.265 -0.671 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -30.810 -0.193 -1.873 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.911 0.215 -3.338 1.00 0.00 H new ATOM 735 N LEU A 45 -33.967 3.834 0.119 1.00 0.00 N ATOM 736 CA LEU A 45 -34.986 3.913 1.187 1.00 0.00 C ATOM 737 C LEU A 45 -36.377 3.932 0.567 1.00 0.00 C ATOM 738 O LEU A 45 -37.178 3.050 0.803 1.00 0.00 O ATOM 739 CB LEU A 45 -34.755 5.224 1.958 1.00 0.00 C ATOM 740 CG LEU A 45 -35.392 5.155 3.368 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.893 4.819 3.261 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.667 4.093 4.222 1.00 0.00 C ATOM 0 H LEU A 45 -33.260 4.569 0.132 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.908 3.053 1.853 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.686 5.415 2.047 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.183 6.058 1.402 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.288 6.127 3.850 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.328 4.774 4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.398 5.591 2.680 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.016 3.855 2.768 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.121 4.051 5.212 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.753 3.119 3.741 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.614 4.359 4.317 1.00 0.00 H new ATOM 754 N THR A 46 -36.638 4.938 -0.221 1.00 0.00 N ATOM 755 CA THR A 46 -37.969 5.027 -0.863 1.00 0.00 C ATOM 756 C THR A 46 -38.283 3.734 -1.600 1.00 0.00 C ATOM 757 O THR A 46 -39.422 3.320 -1.678 1.00 0.00 O ATOM 758 CB THR A 46 -37.941 6.176 -1.873 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.525 7.310 -1.139 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.359 6.522 -2.347 1.00 0.00 C ATOM 0 H THR A 46 -35.990 5.694 -0.444 1.00 0.00 H new ATOM 0 HA THR A 46 -38.730 5.198 -0.102 1.00 0.00 H new ATOM 0 HB THR A 46 -37.310 5.907 -2.720 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.484 8.088 -1.734 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.313 7.341 -3.064 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.807 5.649 -2.822 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.965 6.822 -1.492 1.00 0.00 H new ATOM 768 N LYS A 47 -37.260 3.119 -2.128 1.00 0.00 N ATOM 769 CA LYS A 47 -37.472 1.851 -2.866 1.00 0.00 C ATOM 770 C LYS A 47 -37.926 0.747 -1.919 1.00 0.00 C ATOM 771 O LYS A 47 -38.669 -0.135 -2.302 1.00 0.00 O ATOM 772 CB LYS A 47 -36.141 1.433 -3.509 1.00 0.00 C ATOM 773 CG LYS A 47 -36.416 0.417 -4.619 1.00 0.00 C ATOM 774 CD LYS A 47 -36.357 1.124 -5.975 1.00 0.00 C ATOM 775 CE LYS A 47 -36.767 0.140 -7.072 1.00 0.00 C ATOM 776 NZ LYS A 47 -36.238 -1.221 -6.775 1.00 0.00 N ATOM 0 H LYS A 47 -36.293 3.441 -2.079 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.241 2.004 -3.623 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.630 2.306 -3.917 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.481 0.999 -2.758 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -35.681 -0.387 -4.583 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.395 -0.040 -4.476 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -37.022 1.988 -5.978 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.350 1.496 -6.161 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -37.854 0.105 -7.150 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -36.389 0.482 -8.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -36.267 -1.801 -7.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -35.256 -1.146 -6.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -36.821 -1.667 -6.038 1.00 0.00 H new ATOM 790 N HIS A 48 -37.471 0.812 -0.696 1.00 0.00 N ATOM 791 CA HIS A 48 -37.871 -0.229 0.281 1.00 0.00 C ATOM 792 C HIS A 48 -39.201 0.127 0.936 1.00 0.00 C ATOM 793 O HIS A 48 -39.874 -0.725 1.482 1.00 0.00 O ATOM 794 CB HIS A 48 -36.792 -0.328 1.371 1.00 0.00 C ATOM 795 CG HIS A 48 -37.318 -1.200 2.511 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.581 -2.446 2.415 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.620 -0.864 3.827 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.009 -2.912 3.523 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.054 -1.971 4.437 1.00 0.00 N ATOM 0 H HIS A 48 -36.846 1.535 -0.338 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.980 -1.179 -0.242 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.878 -0.757 0.959 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.539 0.665 1.742 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.464 -2.996 1.564 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.522 0.114 4.274 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.295 -3.940 3.687 1.00 0.00 H new ATOM 807 N MET A 49 -39.558 1.381 0.870 1.00 0.00 N ATOM 808 CA MET A 49 -40.841 1.804 1.485 1.00 0.00 C ATOM 809 C MET A 49 -41.975 1.737 0.471 1.00 0.00 C ATOM 810 O MET A 49 -43.116 1.526 0.827 1.00 0.00 O ATOM 811 CB MET A 49 -40.696 3.252 1.972 1.00 0.00 C ATOM 812 CG MET A 49 -39.968 3.254 3.318 1.00 0.00 C ATOM 813 SD MET A 49 -40.887 2.652 4.757 1.00 0.00 S ATOM 814 CE MET A 49 -39.685 3.143 6.019 1.00 0.00 C ATOM 0 H MET A 49 -39.020 2.122 0.421 1.00 0.00 H new ATOM 0 HA MET A 49 -41.074 1.136 2.314 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.140 3.841 1.242 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.677 3.715 2.074 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.067 2.649 3.216 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.645 4.274 3.526 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.160 3.128 7.000 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.846 2.448 6.012 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.324 4.149 5.806 1.00 0.00 H new ATOM 824 N LYS A 50 -41.641 1.921 -0.778 1.00 0.00 N ATOM 825 CA LYS A 50 -42.691 1.870 -1.823 1.00 0.00 C ATOM 826 C LYS A 50 -43.330 0.489 -1.869 1.00 0.00 C ATOM 827 O LYS A 50 -44.489 0.346 -2.204 1.00 0.00 O ATOM 828 CB LYS A 50 -42.038 2.160 -3.182 1.00 0.00 C ATOM 829 CG LYS A 50 -43.112 2.633 -4.165 1.00 0.00 C ATOM 830 CD LYS A 50 -43.199 4.160 -4.114 1.00 0.00 C ATOM 831 CE LYS A 50 -44.335 4.631 -5.025 1.00 0.00 C ATOM 832 NZ LYS A 50 -43.883 5.771 -5.873 1.00 0.00 N ATOM 0 H LYS A 50 -40.695 2.102 -1.113 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.461 2.607 -1.596 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.266 2.922 -3.073 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.549 1.263 -3.563 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.869 2.304 -5.175 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -44.076 2.193 -3.910 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -43.376 4.492 -3.091 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -42.255 4.601 -4.433 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -44.667 3.808 -5.658 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -45.191 4.935 -4.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -44.665 6.079 -6.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -43.588 6.561 -5.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -43.080 5.469 -6.462 1.00 0.00 H new ATOM 846 N SER A 51 -42.558 -0.507 -1.528 1.00 0.00 N ATOM 847 CA SER A 51 -43.099 -1.886 -1.544 1.00 0.00 C ATOM 848 C SER A 51 -44.233 -2.029 -0.537 1.00 0.00 C ATOM 849 O SER A 51 -44.291 -1.313 0.442 1.00 0.00 O ATOM 850 CB SER A 51 -41.970 -2.853 -1.159 1.00 0.00 C ATOM 851 OG SER A 51 -42.637 -4.077 -0.890 1.00 0.00 O ATOM 0 H SER A 51 -41.583 -0.422 -1.241 1.00 0.00 H new ATOM 0 HA SER A 51 -43.483 -2.110 -2.539 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.247 -2.963 -1.967 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.422 -2.498 -0.286 1.00 0.00 H new ATOM 0 HG SER A 51 -41.980 -4.758 -0.635 1.00 0.00 H new ATOM 857 N LYS A 52 -45.116 -2.953 -0.795 1.00 0.00 N ATOM 858 CA LYS A 52 -46.252 -3.153 0.139 1.00 0.00 C ATOM 859 C LYS A 52 -45.787 -3.817 1.432 1.00 0.00 C ATOM 860 O LYS A 52 -46.582 -4.353 2.177 1.00 0.00 O ATOM 861 CB LYS A 52 -47.287 -4.063 -0.542 1.00 0.00 C ATOM 862 CG LYS A 52 -46.597 -5.339 -1.030 1.00 0.00 C ATOM 863 CD LYS A 52 -47.645 -6.276 -1.633 1.00 0.00 C ATOM 864 CE LYS A 52 -48.052 -7.314 -0.586 1.00 0.00 C ATOM 865 NZ LYS A 52 -48.337 -6.652 0.718 1.00 0.00 N ATOM 0 H LYS A 52 -45.099 -3.572 -1.605 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.684 -2.182 0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -48.085 -4.312 0.158 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.749 -3.543 -1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -45.838 -5.095 -1.774 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -46.086 -5.830 -0.202 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -48.516 -5.707 -1.956 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -47.242 -6.771 -2.516 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -48.934 -7.856 -0.926 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -47.255 -8.047 -0.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -48.693 -7.357 1.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -47.464 -6.226 1.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -49.053 -5.910 0.582 1.00 0.00 H new ATOM 879 N ALA A 53 -44.504 -3.770 1.674 1.00 0.00 N ATOM 880 CA ALA A 53 -43.975 -4.394 2.913 1.00 0.00 C ATOM 881 C ALA A 53 -44.720 -3.874 4.137 1.00 0.00 C ATOM 882 O ALA A 53 -45.677 -4.474 4.585 1.00 0.00 O ATOM 883 CB ALA A 53 -42.490 -4.029 3.044 1.00 0.00 C ATOM 0 H ALA A 53 -43.808 -3.330 1.072 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.107 -5.474 2.855 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.083 -4.479 3.950 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.946 -4.403 2.177 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.385 -2.945 3.099 1.00 0.00 H new ATOM 889 N HIS A 54 -44.266 -2.764 4.659 1.00 0.00 N ATOM 890 CA HIS A 54 -44.933 -2.192 5.849 1.00 0.00 C ATOM 891 C HIS A 54 -44.921 -0.672 5.815 1.00 0.00 C ATOM 892 O HIS A 54 -44.025 -0.039 6.337 1.00 0.00 O ATOM 893 CB HIS A 54 -44.193 -2.665 7.101 1.00 0.00 C ATOM 894 CG HIS A 54 -42.718 -2.923 6.779 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.223 -4.074 6.532 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.630 -2.048 6.757 1.00 0.00 C ATOM 897 CE1 HIS A 54 -40.961 -4.006 6.368 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.537 -2.776 6.494 1.00 0.00 N ATOM 0 H HIS A 54 -43.466 -2.237 4.310 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.970 -2.526 5.858 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.275 -1.914 7.886 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.654 -3.576 7.482 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.767 -4.935 6.474 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.664 -0.981 6.922 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.326 -4.853 6.153 1.00 0.00 H new ATOM 906 N SER A 55 -45.921 -0.117 5.196 1.00 0.00 N ATOM 907 CA SER A 55 -46.001 1.360 5.110 1.00 0.00 C ATOM 908 C SER A 55 -47.457 1.815 5.119 1.00 0.00 C ATOM 909 O SER A 55 -47.958 2.322 4.136 1.00 0.00 O ATOM 910 CB SER A 55 -45.350 1.804 3.792 1.00 0.00 C ATOM 911 OG SER A 55 -45.795 3.141 3.618 1.00 0.00 O ATOM 0 H SER A 55 -46.684 -0.623 4.747 1.00 0.00 H new ATOM 0 HA SER A 55 -45.488 1.801 5.965 1.00 0.00 H new ATOM 0 HB2 SER A 55 -44.263 1.750 3.847 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.659 1.170 2.961 1.00 0.00 H new ATOM 0 HG SER A 55 -46.731 3.139 3.328 1.00 0.00 H new ATOM 917 N LYS A 56 -48.110 1.621 6.234 1.00 0.00 N ATOM 918 CA LYS A 56 -49.534 2.035 6.328 1.00 0.00 C ATOM 919 C LYS A 56 -49.653 3.544 6.507 1.00 0.00 C ATOM 920 O LYS A 56 -50.360 4.014 7.376 1.00 0.00 O ATOM 921 CB LYS A 56 -50.158 1.344 7.549 1.00 0.00 C ATOM 922 CG LYS A 56 -49.988 -0.171 7.412 1.00 0.00 C ATOM 923 CD LYS A 56 -50.461 -0.848 8.700 1.00 0.00 C ATOM 924 CE LYS A 56 -49.282 -0.967 9.669 1.00 0.00 C ATOM 925 NZ LYS A 56 -48.513 -2.216 9.405 1.00 0.00 N ATOM 0 H LYS A 56 -47.720 1.197 7.076 1.00 0.00 H new ATOM 0 HA LYS A 56 -50.047 1.752 5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -49.680 1.694 8.464 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -51.215 1.598 7.625 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -50.563 -0.538 6.562 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -48.943 -0.416 7.220 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -51.264 -0.269 9.155 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -50.866 -1.835 8.478 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -48.628 -0.101 9.563 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -49.647 -0.968 10.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -47.717 -2.281 10.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -49.136 -3.040 9.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -48.149 -2.200 8.431 1.00 0.00 H new ATOM 939 N LYS A 57 -48.959 4.276 5.682 1.00 0.00 N ATOM 940 CA LYS A 57 -49.022 5.750 5.791 1.00 0.00 C ATOM 941 C LYS A 57 -50.464 6.238 5.721 1.00 0.00 C ATOM 942 O LYS A 57 -50.654 7.410 6.001 1.00 0.00 O ATOM 943 CB LYS A 57 -48.238 6.354 4.618 1.00 0.00 C ATOM 944 CG LYS A 57 -47.818 7.780 4.977 1.00 0.00 C ATOM 945 CD LYS A 57 -46.974 8.356 3.838 1.00 0.00 C ATOM 946 CE LYS A 57 -46.859 9.871 4.017 1.00 0.00 C ATOM 947 NZ LYS A 57 -46.931 10.233 5.461 1.00 0.00 N ATOM 948 OXT LYS A 57 -51.300 5.412 5.391 1.00 0.00 O ATOM 0 H LYS A 57 -48.356 3.916 4.943 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.597 6.056 6.747 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.359 5.747 4.401 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -48.853 6.359 3.718 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -48.699 8.401 5.143 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -47.247 7.781 5.906 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -45.983 7.901 3.837 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -47.432 8.125 2.876 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -45.918 10.223 3.594 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -47.660 10.369 3.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -46.587 11.205 5.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -47.917 10.168 5.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -46.340 9.579 6.013 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.537 -4.434 -3.122 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.646 -2.163 6.336 1.00 0.00 ZN