USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 490 hydrogens (7 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 11 ABA H : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD Set 1.1: A 41 THR OG1 : rot 180:sc= 0.0362 USER MOD Set 1.2: A 44 ASN : amide:sc= 0 X(o=0.036,f=0.011) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -3.17 K(o=-5.1,f=-6.9!) USER MOD Set 2.2: A 38 SER OG : rot -154:sc= -1.89! USER MOD Single : A 1 LYS N :NH3+ 180:sc= -0.17 (180deg=-0.17) USER MOD Single : A 1 LYS NZ :NH3+ -116:sc= -1.38 (180deg=-3.56!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -126:sc= -0.883 (180deg=-2.51!) USER MOD Single : A 13 LYS NZ :NH3+ 147:sc= -0.159 (180deg=-1.08) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0654 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -110:sc= -0.0846! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= -0.432! F(o=-1,f=-0.43!) USER MOD Single : A 40 LYS NZ :NH3+ 159:sc= -0.0121 (180deg=-0.595) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.393) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.341) USER MOD Single : A 51 SER OG : rot 180:sc=-0.00641 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 174:sc= -0.0965 USER MOD Single : A 56 LYS NZ :NH3+ 151:sc= -0.116 (180deg=-0.527) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.529 -3.646 -11.004 1.00 0.00 N ATOM 2 CA LYS A 1 -8.872 -2.976 -9.856 1.00 0.00 C ATOM 3 C LYS A 1 -9.902 -2.205 -9.041 1.00 0.00 C ATOM 4 O LYS A 1 -9.574 -1.590 -8.045 1.00 0.00 O ATOM 5 CB LYS A 1 -7.810 -1.985 -10.366 1.00 0.00 C ATOM 6 CG LYS A 1 -6.503 -2.736 -10.639 1.00 0.00 C ATOM 7 CD LYS A 1 -5.412 -1.729 -11.022 1.00 0.00 C ATOM 8 CE LYS A 1 -5.817 -1.003 -12.310 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.635 0.201 -11.995 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.818 -4.169 -11.554 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.251 -4.307 -10.653 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.979 -2.932 -11.611 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.403 -3.738 -9.233 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.159 -1.497 -11.276 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.644 -1.201 -9.628 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.201 -3.298 -9.755 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.646 -3.458 -11.443 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.267 -1.009 -10.216 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.461 -2.243 -11.165 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.926 -0.709 -12.865 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.384 -1.677 -12.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.592 0.082 -12.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.694 0.321 -10.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.191 1.042 -12.416 1.00 0.00 H new ATOM 25 N TYR A 2 -11.130 -2.250 -9.478 1.00 0.00 N ATOM 26 CA TYR A 2 -12.191 -1.523 -8.737 1.00 0.00 C ATOM 27 C TYR A 2 -13.540 -2.215 -8.894 1.00 0.00 C ATOM 28 O TYR A 2 -14.540 -1.569 -9.145 1.00 0.00 O ATOM 29 CB TYR A 2 -12.307 -0.110 -9.317 1.00 0.00 C ATOM 30 CG TYR A 2 -11.010 0.658 -9.071 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.769 1.248 -7.849 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.070 0.788 -10.073 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.608 1.960 -7.631 1.00 0.00 C ATOM 34 CE2 TYR A 2 -8.909 1.501 -9.856 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.668 2.093 -8.633 1.00 0.00 C ATOM 36 OH TYR A 2 -7.507 2.806 -8.413 1.00 0.00 O ATOM 0 H TYR A 2 -11.440 -2.754 -10.309 1.00 0.00 H new ATOM 0 HA TYR A 2 -11.926 -1.500 -7.680 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.513 -0.162 -10.386 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.144 0.415 -8.856 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.495 1.152 -7.055 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.245 0.328 -11.034 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.433 2.417 -6.668 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.183 1.597 -10.650 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.958 2.797 -9.225 1.00 0.00 H new ATOM 46 N ILE A 3 -13.539 -3.516 -8.745 1.00 0.00 N ATOM 47 CA ILE A 3 -14.811 -4.281 -8.880 1.00 0.00 C ATOM 48 C ILE A 3 -15.120 -5.036 -7.594 1.00 0.00 C ATOM 49 O ILE A 3 -14.326 -5.837 -7.143 1.00 0.00 O ATOM 50 CB ILE A 3 -14.639 -5.296 -10.009 1.00 0.00 C ATOM 51 CG1 ILE A 3 -13.929 -4.639 -11.185 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.031 -5.757 -10.471 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.970 -5.585 -12.387 1.00 0.00 C ATOM 0 H ILE A 3 -12.714 -4.078 -8.536 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.627 -3.589 -9.090 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.052 -6.143 -9.654 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.410 -3.693 -11.434 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -12.896 -4.411 -10.921 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.925 -6.483 -11.277 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.558 -6.218 -9.635 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.599 -4.898 -10.828 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.463 -5.121 -13.233 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.469 -6.519 -12.132 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -15.007 -5.790 -12.653 1.00 0.00 H new ATOM 65 N CYS A 4 -16.268 -4.776 -7.019 1.00 0.00 N ATOM 66 CA CYS A 4 -16.608 -5.487 -5.770 1.00 0.00 C ATOM 67 C CYS A 4 -16.871 -6.954 -6.045 1.00 0.00 C ATOM 68 O CYS A 4 -17.918 -7.325 -6.537 1.00 0.00 O ATOM 69 CB CYS A 4 -17.863 -4.878 -5.144 1.00 0.00 C ATOM 70 SG CYS A 4 -18.582 -5.778 -3.750 1.00 0.00 S ATOM 0 H CYS A 4 -16.966 -4.114 -7.359 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.764 -5.390 -5.087 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.624 -3.868 -4.812 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.623 -4.787 -5.920 1.00 0.00 H new ATOM 75 N GLU A 5 -15.913 -7.759 -5.720 1.00 0.00 N ATOM 76 CA GLU A 5 -16.066 -9.211 -5.947 1.00 0.00 C ATOM 77 C GLU A 5 -17.286 -9.769 -5.213 1.00 0.00 C ATOM 78 O GLU A 5 -17.726 -10.867 -5.491 1.00 0.00 O ATOM 79 CB GLU A 5 -14.807 -9.914 -5.423 1.00 0.00 C ATOM 80 CG GLU A 5 -13.681 -9.751 -6.446 1.00 0.00 C ATOM 81 CD GLU A 5 -12.442 -10.506 -5.962 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.487 -10.946 -4.826 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.520 -10.599 -6.756 1.00 0.00 O ATOM 0 H GLU A 5 -15.026 -7.474 -5.305 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.204 -9.386 -7.014 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.509 -9.488 -4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.010 -10.971 -5.252 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.998 -10.134 -7.416 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.447 -8.695 -6.581 1.00 0.00 H new ATOM 90 N GLU A 6 -17.814 -9.009 -4.286 1.00 0.00 N ATOM 91 CA GLU A 6 -18.992 -9.495 -3.544 1.00 0.00 C ATOM 92 C GLU A 6 -20.271 -9.263 -4.341 1.00 0.00 C ATOM 93 O GLU A 6 -20.939 -10.200 -4.731 1.00 0.00 O ATOM 94 CB GLU A 6 -19.081 -8.726 -2.220 1.00 0.00 C ATOM 95 CG GLU A 6 -19.800 -9.595 -1.185 1.00 0.00 C ATOM 96 CD GLU A 6 -18.878 -10.740 -0.760 1.00 0.00 C ATOM 97 OE1 GLU A 6 -18.012 -10.464 0.056 1.00 0.00 O ATOM 98 OE2 GLU A 6 -19.090 -11.826 -1.274 1.00 0.00 O ATOM 0 H GLU A 6 -17.477 -8.084 -4.021 1.00 0.00 H new ATOM 0 HA GLU A 6 -18.885 -10.565 -3.367 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.083 -8.468 -1.867 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.620 -7.789 -2.364 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -20.077 -8.995 -0.318 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.723 -9.993 -1.606 1.00 0.00 H new ATOM 105 N CYS A 7 -20.594 -8.016 -4.570 1.00 0.00 N ATOM 106 CA CYS A 7 -21.830 -7.720 -5.343 1.00 0.00 C ATOM 107 C CYS A 7 -21.591 -7.957 -6.820 1.00 0.00 C ATOM 108 O CYS A 7 -22.300 -8.708 -7.461 1.00 0.00 O ATOM 109 CB CYS A 7 -22.195 -6.238 -5.172 1.00 0.00 C ATOM 110 SG CYS A 7 -22.352 -5.594 -3.511 1.00 0.00 S ATOM 0 H CYS A 7 -20.062 -7.203 -4.259 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.627 -8.367 -4.978 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.439 -5.647 -5.688 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.140 -6.066 -5.687 1.00 0.00 H new ATOM 115 N GLY A 8 -20.584 -7.297 -7.326 1.00 0.00 N ATOM 116 CA GLY A 8 -20.240 -7.437 -8.764 1.00 0.00 C ATOM 117 C GLY A 8 -20.262 -6.060 -9.428 1.00 0.00 C ATOM 118 O GLY A 8 -20.327 -5.950 -10.636 1.00 0.00 O ATOM 0 H GLY A 8 -19.983 -6.664 -6.799 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -19.254 -7.889 -8.871 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.950 -8.102 -9.256 1.00 0.00 H new ATOM 122 N ILE A 9 -20.207 -5.032 -8.617 1.00 0.00 N ATOM 123 CA ILE A 9 -20.225 -3.666 -9.178 1.00 0.00 C ATOM 124 C ILE A 9 -18.932 -3.387 -9.932 1.00 0.00 C ATOM 125 O ILE A 9 -17.884 -3.870 -9.555 1.00 0.00 O ATOM 126 CB ILE A 9 -20.387 -2.655 -8.020 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.130 -1.415 -8.515 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.995 -2.208 -7.520 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.592 -1.768 -8.831 1.00 0.00 C ATOM 0 H ILE A 9 -20.151 -5.089 -7.600 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.057 -3.570 -9.875 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.945 -3.135 -7.215 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -21.092 -0.632 -7.758 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.642 -1.020 -9.406 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.113 -1.495 -6.704 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.439 -3.076 -7.166 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.449 -1.736 -8.337 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -23.113 -0.878 -9.183 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.622 -2.536 -9.604 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -23.079 -2.141 -7.930 1.00 0.00 H new ATOM 141 N ARG A 10 -19.036 -2.628 -10.996 1.00 0.00 N ATOM 142 CA ARG A 10 -17.827 -2.303 -11.794 1.00 0.00 C ATOM 143 C ARG A 10 -17.662 -0.795 -11.931 1.00 0.00 C ATOM 144 O ARG A 10 -18.362 -0.162 -12.698 1.00 0.00 O ATOM 145 CB ARG A 10 -18.024 -2.911 -13.196 1.00 0.00 C ATOM 146 CG ARG A 10 -16.666 -3.068 -13.924 1.00 0.00 C ATOM 147 CD ARG A 10 -16.390 -1.824 -14.776 1.00 0.00 C ATOM 148 NE ARG A 10 -17.490 -1.657 -15.766 1.00 0.00 N ATOM 149 CZ ARG A 10 -17.777 -2.640 -16.575 1.00 0.00 C ATOM 150 NH1 ARG A 10 -16.835 -3.127 -17.334 1.00 0.00 N ATOM 151 NH2 ARG A 10 -18.996 -3.104 -16.596 1.00 0.00 N ATOM 0 H ARG A 10 -19.907 -2.223 -11.341 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.940 -2.703 -11.302 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.510 -3.883 -13.111 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.685 -2.274 -13.784 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.866 -3.207 -13.196 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.681 -3.957 -14.555 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.319 -0.941 -14.140 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.434 -1.925 -15.290 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.014 -0.783 -15.811 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.893 -2.740 -17.289 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.041 -3.895 -17.973 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.706 -2.699 -15.987 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.239 -3.872 -17.222 1.00 0.00 H new HETATM 165 N ABA A 11 -16.738 -0.248 -11.179 1.00 0.00 N HETATM 166 CA ABA A 11 -16.500 1.219 -11.242 1.00 0.00 C HETATM 167 C ABA A 11 -15.023 1.504 -11.500 1.00 0.00 C HETATM 168 O ABA A 11 -14.245 1.653 -10.578 1.00 0.00 O HETATM 169 CB ABA A 11 -16.885 1.840 -9.893 1.00 0.00 C HETATM 170 CG ABA A 11 -18.316 1.438 -9.520 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.382 0.352 -9.446 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -19.005 1.792 -10.287 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.581 1.883 -8.561 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -16.806 2.926 -9.947 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -16.192 1.508 -9.120 1.00 0.00 H new HETATM 0 HA ABA A 11 -17.097 1.642 -12.049 1.00 0.00 H new ATOM 178 N LYS A 12 -14.667 1.573 -12.751 1.00 0.00 N ATOM 179 CA LYS A 12 -13.251 1.844 -13.102 1.00 0.00 C ATOM 180 C LYS A 12 -12.674 3.013 -12.300 1.00 0.00 C ATOM 181 O LYS A 12 -11.471 3.187 -12.248 1.00 0.00 O ATOM 182 CB LYS A 12 -13.191 2.198 -14.594 1.00 0.00 C ATOM 183 CG LYS A 12 -13.379 0.920 -15.419 1.00 0.00 C ATOM 184 CD LYS A 12 -13.490 1.284 -16.908 1.00 0.00 C ATOM 185 CE LYS A 12 -14.781 2.079 -17.158 1.00 0.00 C ATOM 186 NZ LYS A 12 -14.511 3.543 -17.098 1.00 0.00 N ATOM 0 H LYS A 12 -15.297 1.453 -13.544 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.662 0.956 -12.870 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.967 2.923 -14.840 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.234 2.662 -14.832 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.538 0.245 -15.260 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.276 0.393 -15.094 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.625 1.873 -17.213 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.488 0.378 -17.514 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.193 1.819 -18.133 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.531 1.810 -16.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.157 3.987 -16.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.528 3.703 -16.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.660 3.962 -18.038 1.00 0.00 H new ATOM 200 N LYS A 13 -13.534 3.791 -11.687 1.00 0.00 N ATOM 201 CA LYS A 13 -13.032 4.948 -10.891 1.00 0.00 C ATOM 202 C LYS A 13 -13.000 4.617 -9.373 1.00 0.00 C ATOM 203 O LYS A 13 -13.889 3.950 -8.880 1.00 0.00 O ATOM 204 CB LYS A 13 -14.001 6.119 -11.109 1.00 0.00 C ATOM 205 CG LYS A 13 -14.056 6.453 -12.602 1.00 0.00 C ATOM 206 CD LYS A 13 -14.932 7.690 -12.807 1.00 0.00 C ATOM 207 CE LYS A 13 -14.052 8.942 -12.767 1.00 0.00 C ATOM 208 NZ LYS A 13 -13.083 8.934 -13.899 1.00 0.00 N ATOM 0 H LYS A 13 -14.547 3.675 -11.704 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.019 5.190 -11.213 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.995 5.857 -10.745 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.673 6.989 -10.541 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.052 6.636 -12.983 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.460 5.609 -13.161 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.453 7.627 -13.763 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.695 7.742 -12.031 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.676 9.834 -12.821 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.514 8.986 -11.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.906 9.910 -14.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.189 8.503 -13.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.476 8.383 -14.689 1.00 0.00 H new ATOM 222 N PRO A 14 -11.970 5.088 -8.647 1.00 0.00 N ATOM 223 CA PRO A 14 -11.872 4.820 -7.206 1.00 0.00 C ATOM 224 C PRO A 14 -13.032 5.451 -6.440 1.00 0.00 C ATOM 225 O PRO A 14 -13.907 4.759 -5.981 1.00 0.00 O ATOM 226 CB PRO A 14 -10.550 5.484 -6.765 1.00 0.00 C ATOM 227 CG PRO A 14 -10.004 6.279 -7.982 1.00 0.00 C ATOM 228 CD PRO A 14 -10.851 5.883 -9.199 1.00 0.00 C ATOM 0 HA PRO A 14 -11.903 3.749 -7.004 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.718 6.147 -5.917 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.830 4.731 -6.444 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -10.068 7.352 -7.801 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.953 6.047 -8.153 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.216 6.763 -9.728 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.268 5.301 -9.913 1.00 0.00 H new ATOM 236 N SER A 15 -13.006 6.765 -6.328 1.00 0.00 N ATOM 237 CA SER A 15 -14.095 7.489 -5.595 1.00 0.00 C ATOM 238 C SER A 15 -15.423 6.743 -5.666 1.00 0.00 C ATOM 239 O SER A 15 -16.133 6.642 -4.683 1.00 0.00 O ATOM 240 CB SER A 15 -14.272 8.870 -6.240 1.00 0.00 C ATOM 241 OG SER A 15 -14.361 8.596 -7.631 1.00 0.00 O ATOM 0 H SER A 15 -12.276 7.364 -6.714 1.00 0.00 H new ATOM 0 HA SER A 15 -13.810 7.568 -4.546 1.00 0.00 H new ATOM 0 HB2 SER A 15 -15.170 9.368 -5.874 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.430 9.525 -6.016 1.00 0.00 H new ATOM 0 HG SER A 15 -14.479 9.435 -8.123 1.00 0.00 H new ATOM 247 N MET A 16 -15.736 6.228 -6.822 1.00 0.00 N ATOM 248 CA MET A 16 -17.012 5.489 -6.960 1.00 0.00 C ATOM 249 C MET A 16 -16.935 4.183 -6.183 1.00 0.00 C ATOM 250 O MET A 16 -17.728 3.936 -5.297 1.00 0.00 O ATOM 251 CB MET A 16 -17.239 5.183 -8.442 1.00 0.00 C ATOM 252 CG MET A 16 -17.799 6.428 -9.131 1.00 0.00 C ATOM 253 SD MET A 16 -19.592 6.507 -9.371 1.00 0.00 S ATOM 254 CE MET A 16 -19.575 7.481 -10.897 1.00 0.00 C ATOM 0 H MET A 16 -15.167 6.288 -7.667 1.00 0.00 H new ATOM 0 HA MET A 16 -17.833 6.090 -6.568 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.302 4.883 -8.912 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.932 4.349 -8.552 1.00 0.00 H new ATOM 0 HG2 MET A 16 -17.497 7.300 -8.550 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.323 6.516 -10.108 1.00 0.00 H new ATOM 0 HE1 MET A 16 -20.598 7.652 -11.231 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.089 8.439 -10.712 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.027 6.939 -11.668 1.00 0.00 H new ATOM 264 N LEU A 17 -15.975 3.363 -6.530 1.00 0.00 N ATOM 265 CA LEU A 17 -15.834 2.073 -5.816 1.00 0.00 C ATOM 266 C LEU A 17 -15.577 2.368 -4.345 1.00 0.00 C ATOM 267 O LEU A 17 -16.276 1.894 -3.476 1.00 0.00 O ATOM 268 CB LEU A 17 -14.619 1.336 -6.412 1.00 0.00 C ATOM 269 CG LEU A 17 -14.660 -0.184 -6.100 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.740 -0.407 -4.587 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.865 -0.856 -6.796 1.00 0.00 C ATOM 0 H LEU A 17 -15.293 3.534 -7.269 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.731 1.463 -5.918 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.596 1.485 -7.491 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.701 1.765 -6.011 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.745 -0.637 -6.482 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.768 -1.476 -4.378 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.866 0.033 -4.108 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.643 0.063 -4.197 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.873 -1.921 -6.563 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.790 -0.400 -6.442 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.784 -0.722 -7.875 1.00 0.00 H new ATOM 283 N LYS A 18 -14.566 3.167 -4.114 1.00 0.00 N ATOM 284 CA LYS A 18 -14.200 3.547 -2.727 1.00 0.00 C ATOM 285 C LYS A 18 -15.445 3.696 -1.856 1.00 0.00 C ATOM 286 O LYS A 18 -15.512 3.180 -0.763 1.00 0.00 O ATOM 287 CB LYS A 18 -13.486 4.903 -2.792 1.00 0.00 C ATOM 288 CG LYS A 18 -12.524 5.031 -1.612 1.00 0.00 C ATOM 289 CD LYS A 18 -11.139 4.525 -2.025 1.00 0.00 C ATOM 290 CE LYS A 18 -10.176 4.689 -0.851 1.00 0.00 C ATOM 291 NZ LYS A 18 -10.373 3.595 0.143 1.00 0.00 N ATOM 0 H LYS A 18 -13.976 3.574 -4.839 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.565 2.774 -2.294 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.940 4.994 -3.731 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.216 5.712 -2.769 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.462 6.071 -1.291 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.895 4.457 -0.763 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.195 3.478 -2.322 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.777 5.083 -2.889 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.148 4.679 -1.212 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.337 5.656 -0.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.710 3.722 0.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.349 3.623 0.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.197 2.677 -0.312 1.00 0.00 H new ATOM 305 N LYS A 19 -16.411 4.407 -2.357 1.00 0.00 N ATOM 306 CA LYS A 19 -17.644 4.592 -1.573 1.00 0.00 C ATOM 307 C LYS A 19 -18.446 3.297 -1.533 1.00 0.00 C ATOM 308 O LYS A 19 -18.974 2.915 -0.503 1.00 0.00 O ATOM 309 CB LYS A 19 -18.492 5.680 -2.246 1.00 0.00 C ATOM 310 CG LYS A 19 -18.155 7.033 -1.622 1.00 0.00 C ATOM 311 CD LYS A 19 -18.695 8.148 -2.519 1.00 0.00 C ATOM 312 CE LYS A 19 -18.295 9.501 -1.929 1.00 0.00 C ATOM 313 NZ LYS A 19 -18.530 10.591 -2.916 1.00 0.00 N ATOM 0 H LYS A 19 -16.395 4.863 -3.269 1.00 0.00 H new ATOM 0 HA LYS A 19 -17.383 4.880 -0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -18.295 5.701 -3.318 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -19.553 5.462 -2.121 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.592 7.107 -0.626 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.076 7.134 -1.505 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -18.297 8.045 -3.528 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.780 8.077 -2.596 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.869 9.693 -1.023 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.244 9.483 -1.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.253 11.503 -2.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.963 10.414 -3.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.538 10.618 -3.169 1.00 0.00 H new ATOM 327 N HIS A 20 -18.505 2.630 -2.656 1.00 0.00 N ATOM 328 CA HIS A 20 -19.263 1.363 -2.706 1.00 0.00 C ATOM 329 C HIS A 20 -18.748 0.384 -1.666 1.00 0.00 C ATOM 330 O HIS A 20 -19.513 -0.188 -0.915 1.00 0.00 O ATOM 331 CB HIS A 20 -19.076 0.723 -4.089 1.00 0.00 C ATOM 332 CG HIS A 20 -19.763 -0.632 -4.100 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.825 -0.926 -4.746 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.422 -1.777 -3.416 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.172 -2.138 -4.521 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.329 -2.709 -3.692 1.00 0.00 N ATOM 0 H HIS A 20 -18.062 2.912 -3.530 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.312 1.583 -2.510 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.497 1.366 -4.862 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -18.015 0.610 -4.312 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.328 -0.283 -5.358 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.566 -1.897 -2.768 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.036 -2.622 -4.952 1.00 0.00 H new ATOM 344 N ILE A 21 -17.452 0.202 -1.638 1.00 0.00 N ATOM 345 CA ILE A 21 -16.882 -0.745 -0.650 1.00 0.00 C ATOM 346 C ILE A 21 -17.130 -0.271 0.781 1.00 0.00 C ATOM 347 O ILE A 21 -17.242 -1.072 1.688 1.00 0.00 O ATOM 348 CB ILE A 21 -15.368 -0.896 -0.902 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.928 -2.300 -0.506 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.586 0.101 -0.027 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.210 -3.265 -1.660 1.00 0.00 C ATOM 0 H ILE A 21 -16.778 0.663 -2.249 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.375 -1.710 -0.771 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.171 -0.709 -1.958 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.865 -2.305 -0.264 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.460 -2.621 0.389 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.518 -0.013 -0.212 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.890 1.118 -0.274 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.795 -0.096 1.024 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.896 -4.270 -1.379 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.278 -3.267 -1.880 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.658 -2.946 -2.544 1.00 0.00 H new ATOM 363 N ARG A 22 -17.218 1.020 0.960 1.00 0.00 N ATOM 364 CA ARG A 22 -17.459 1.542 2.328 1.00 0.00 C ATOM 365 C ARG A 22 -18.884 1.254 2.780 1.00 0.00 C ATOM 366 O ARG A 22 -19.167 1.250 3.953 1.00 0.00 O ATOM 367 CB ARG A 22 -17.239 3.061 2.318 1.00 0.00 C ATOM 368 CG ARG A 22 -15.739 3.353 2.397 1.00 0.00 C ATOM 369 CD ARG A 22 -15.521 4.868 2.377 1.00 0.00 C ATOM 370 NE ARG A 22 -16.146 5.464 3.592 1.00 0.00 N ATOM 371 CZ ARG A 22 -16.538 6.708 3.566 1.00 0.00 C ATOM 372 NH1 ARG A 22 -17.637 7.011 2.932 1.00 0.00 N ATOM 373 NH2 ARG A 22 -15.817 7.609 4.178 1.00 0.00 N ATOM 0 H ARG A 22 -17.134 1.724 0.227 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.771 1.052 3.017 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.659 3.495 1.411 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.756 3.521 3.160 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.320 2.925 3.308 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.221 2.888 1.559 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.455 5.095 2.352 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.960 5.300 1.477 1.00 0.00 H new ATOM 0 HE ARG A 22 -16.266 4.904 4.436 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -18.175 6.280 2.467 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -17.958 7.979 2.902 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.964 7.335 4.665 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.107 8.587 4.169 1.00 0.00 H new ATOM 387 N THR A 23 -19.760 1.015 1.847 1.00 0.00 N ATOM 388 CA THR A 23 -21.162 0.728 2.246 1.00 0.00 C ATOM 389 C THR A 23 -21.289 -0.665 2.869 1.00 0.00 C ATOM 390 O THR A 23 -22.256 -0.952 3.547 1.00 0.00 O ATOM 391 CB THR A 23 -22.055 0.801 1.000 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.783 2.060 0.419 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.550 0.867 1.383 1.00 0.00 C ATOM 0 H THR A 23 -19.571 1.006 0.845 1.00 0.00 H new ATOM 0 HA THR A 23 -21.469 1.465 2.988 1.00 0.00 H new ATOM 0 HB THR A 23 -21.866 -0.065 0.366 1.00 0.00 H new ATOM 0 HG1 THR A 23 -22.325 2.171 -0.390 1.00 0.00 H new ATOM 0 HG21 THR A 23 -24.156 0.918 0.478 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.820 -0.024 1.951 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.731 1.753 1.991 1.00 0.00 H new ATOM 401 N HIS A 24 -20.315 -1.509 2.631 1.00 0.00 N ATOM 402 CA HIS A 24 -20.387 -2.880 3.213 1.00 0.00 C ATOM 403 C HIS A 24 -19.983 -2.858 4.683 1.00 0.00 C ATOM 404 O HIS A 24 -19.830 -3.894 5.301 1.00 0.00 O ATOM 405 CB HIS A 24 -19.409 -3.800 2.458 1.00 0.00 C ATOM 406 CG HIS A 24 -20.026 -4.237 1.127 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.108 -4.913 0.989 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.581 -4.006 -0.163 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.363 -5.111 -0.253 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.445 -4.566 -1.001 1.00 0.00 N ATOM 0 H HIS A 24 -19.488 -1.311 2.068 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.411 -3.243 3.123 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.469 -3.277 2.279 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.177 -4.675 3.065 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.686 -5.247 1.760 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.688 -3.465 -0.439 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.219 -5.654 -0.626 1.00 0.00 H new ATOM 418 N THR A 25 -19.817 -1.677 5.219 1.00 0.00 N ATOM 419 CA THR A 25 -19.424 -1.569 6.639 1.00 0.00 C ATOM 420 C THR A 25 -20.649 -1.355 7.512 1.00 0.00 C ATOM 421 O THR A 25 -21.421 -2.262 7.747 1.00 0.00 O ATOM 422 CB THR A 25 -18.506 -0.350 6.770 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.216 0.709 6.187 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.254 -0.507 5.897 1.00 0.00 C ATOM 0 H THR A 25 -19.938 -0.790 4.730 1.00 0.00 H new ATOM 0 HA THR A 25 -18.923 -2.483 6.958 1.00 0.00 H new ATOM 0 HB THR A 25 -18.223 -0.211 7.813 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.789 0.963 5.342 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.620 0.372 6.009 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.702 -1.394 6.208 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.549 -0.611 4.853 1.00 0.00 H new ATOM 432 N ASP A 26 -20.797 -0.154 7.971 1.00 0.00 N ATOM 433 CA ASP A 26 -21.953 0.174 8.830 1.00 0.00 C ATOM 434 C ASP A 26 -22.237 1.653 8.722 1.00 0.00 C ATOM 435 O ASP A 26 -22.718 2.279 9.646 1.00 0.00 O ATOM 436 CB ASP A 26 -21.608 -0.173 10.285 1.00 0.00 C ATOM 437 CG ASP A 26 -21.673 -1.690 10.472 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.766 -2.154 10.750 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.625 -2.297 10.327 1.00 0.00 O ATOM 0 H ASP A 26 -20.161 0.621 7.786 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.828 -0.394 8.515 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.611 0.193 10.532 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.305 0.319 10.963 1.00 0.00 H new ATOM 444 N VAL A 27 -21.924 2.177 7.578 1.00 0.00 N ATOM 445 CA VAL A 27 -22.146 3.618 7.337 1.00 0.00 C ATOM 446 C VAL A 27 -23.474 3.868 6.615 1.00 0.00 C ATOM 447 O VAL A 27 -23.533 4.601 5.652 1.00 0.00 O ATOM 448 CB VAL A 27 -20.976 4.124 6.477 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.889 3.296 5.189 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.188 5.600 6.127 1.00 0.00 C ATOM 0 H VAL A 27 -21.521 1.664 6.794 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.195 4.148 8.288 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.047 4.020 7.038 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.059 3.656 4.580 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.727 2.248 5.441 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.819 3.395 4.629 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.356 5.953 5.518 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.118 5.712 5.570 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.241 6.187 7.044 1.00 0.00 H new ATOM 460 N ARG A 28 -24.513 3.244 7.107 1.00 0.00 N ATOM 461 CA ARG A 28 -25.861 3.412 6.489 1.00 0.00 C ATOM 462 C ARG A 28 -26.839 4.074 7.493 1.00 0.00 C ATOM 463 O ARG A 28 -27.565 3.385 8.180 1.00 0.00 O ATOM 464 CB ARG A 28 -26.397 2.009 6.163 1.00 0.00 C ATOM 465 CG ARG A 28 -25.645 1.438 4.960 1.00 0.00 C ATOM 466 CD ARG A 28 -25.563 -0.084 5.097 1.00 0.00 C ATOM 467 NE ARG A 28 -25.366 -0.680 3.745 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.477 -1.970 3.591 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.498 -2.584 4.124 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.565 -2.604 2.908 1.00 0.00 N ATOM 0 H ARG A 28 -24.485 2.622 7.915 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.781 4.038 5.600 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.275 1.353 7.025 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.464 2.058 5.947 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.157 1.705 4.035 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.644 1.865 4.905 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.738 -0.360 5.754 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.475 -0.471 5.551 1.00 0.00 H new ATOM 0 HE ARG A 28 -25.146 -0.084 2.947 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -27.193 -2.055 4.651 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.601 -3.593 4.014 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -23.781 -2.091 2.505 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.635 -3.613 2.777 1.00 0.00 H new ATOM 484 N PRO A 29 -26.839 5.406 7.566 1.00 0.00 N ATOM 485 CA PRO A 29 -27.732 6.119 8.492 1.00 0.00 C ATOM 486 C PRO A 29 -29.211 5.913 8.157 1.00 0.00 C ATOM 487 O PRO A 29 -30.055 5.979 9.027 1.00 0.00 O ATOM 488 CB PRO A 29 -27.371 7.609 8.325 1.00 0.00 C ATOM 489 CG PRO A 29 -26.216 7.698 7.286 1.00 0.00 C ATOM 490 CD PRO A 29 -25.959 6.276 6.763 1.00 0.00 C ATOM 0 HA PRO A 29 -27.599 5.750 9.509 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.237 8.177 7.985 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.063 8.038 9.278 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.486 8.365 6.468 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.316 8.106 7.746 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.191 6.199 5.701 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.912 5.995 6.882 1.00 0.00 H new ATOM 498 N TYR A 30 -29.503 5.677 6.910 1.00 0.00 N ATOM 499 CA TYR A 30 -30.927 5.469 6.530 1.00 0.00 C ATOM 500 C TYR A 30 -31.418 4.100 6.995 1.00 0.00 C ATOM 501 O TYR A 30 -31.159 3.104 6.355 1.00 0.00 O ATOM 502 CB TYR A 30 -31.039 5.543 4.999 1.00 0.00 C ATOM 503 CG TYR A 30 -30.722 6.966 4.534 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.604 7.998 4.783 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.550 7.237 3.855 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.319 9.280 4.361 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.267 8.520 3.433 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.149 9.551 3.683 1.00 0.00 C ATOM 509 OH TYR A 30 -29.864 10.834 3.261 1.00 0.00 O ATOM 0 H TYR A 30 -28.829 5.620 6.147 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.537 6.238 7.004 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.349 4.836 4.538 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.043 5.261 4.683 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.524 7.800 5.312 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.850 6.439 3.653 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -32.018 10.078 4.563 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.347 8.719 2.903 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.999 10.843 2.801 1.00 0.00 H new ATOM 519 N HIS A 31 -32.120 4.082 8.105 1.00 0.00 N ATOM 520 CA HIS A 31 -32.645 2.786 8.639 1.00 0.00 C ATOM 521 C HIS A 31 -34.166 2.720 8.515 1.00 0.00 C ATOM 522 O HIS A 31 -34.850 3.676 8.817 1.00 0.00 O ATOM 523 CB HIS A 31 -32.292 2.702 10.136 1.00 0.00 C ATOM 524 CG HIS A 31 -30.774 2.736 10.317 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.007 1.769 10.115 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.957 3.770 10.732 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.798 2.079 10.355 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.671 3.341 10.755 1.00 0.00 N ATOM 0 H HIS A 31 -32.350 4.906 8.661 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.202 1.968 8.071 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.749 3.533 10.673 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.697 1.785 10.563 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.290 4.763 10.996 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.969 1.396 10.247 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.827 3.852 11.012 1.00 0.00 H new ATOM 536 N CYS A 32 -34.676 1.592 8.073 1.00 0.00 N ATOM 537 CA CYS A 32 -36.151 1.487 7.940 1.00 0.00 C ATOM 538 C CYS A 32 -36.810 1.727 9.295 1.00 0.00 C ATOM 539 O CYS A 32 -36.257 1.383 10.320 1.00 0.00 O ATOM 540 CB CYS A 32 -36.526 0.070 7.461 1.00 0.00 C ATOM 541 SG CYS A 32 -38.245 -0.440 7.741 1.00 0.00 S ATOM 0 H CYS A 32 -34.144 0.764 7.807 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.494 2.231 7.221 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.318 0.003 6.393 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.871 -0.645 7.959 1.00 0.00 H new ATOM 546 N THR A 33 -37.977 2.312 9.283 1.00 0.00 N ATOM 547 CA THR A 33 -38.665 2.571 10.573 1.00 0.00 C ATOM 548 C THR A 33 -39.343 1.305 11.095 1.00 0.00 C ATOM 549 O THR A 33 -40.158 1.360 11.996 1.00 0.00 O ATOM 550 CB THR A 33 -39.722 3.658 10.354 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.110 4.608 9.505 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.996 4.424 11.655 1.00 0.00 C ATOM 0 H THR A 33 -38.475 2.617 8.447 1.00 0.00 H new ATOM 0 HA THR A 33 -37.929 2.893 11.309 1.00 0.00 H new ATOM 0 HB THR A 33 -40.640 3.209 9.975 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.739 5.337 9.322 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.750 5.190 11.474 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.357 3.732 12.416 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.076 4.895 12.001 1.00 0.00 H new ATOM 560 N TYR A 34 -38.990 0.187 10.514 1.00 0.00 N ATOM 561 CA TYR A 34 -39.594 -1.102 10.953 1.00 0.00 C ATOM 562 C TYR A 34 -38.529 -2.195 10.998 1.00 0.00 C ATOM 563 O TYR A 34 -38.169 -2.675 12.054 1.00 0.00 O ATOM 564 CB TYR A 34 -40.679 -1.527 9.944 1.00 0.00 C ATOM 565 CG TYR A 34 -41.719 -0.412 9.783 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.436 0.712 9.033 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.970 -0.536 10.354 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.390 1.694 8.857 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.922 0.448 10.176 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.639 1.569 9.427 1.00 0.00 C ATOM 571 OH TYR A 34 -44.592 2.552 9.247 1.00 0.00 O ATOM 0 H TYR A 34 -38.311 0.113 9.756 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.024 -0.966 11.945 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.222 -1.750 8.980 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.165 -2.441 10.285 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.462 0.824 8.581 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.206 -1.409 10.944 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.156 2.568 8.267 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.897 0.338 10.628 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.414 2.301 9.717 1.00 0.00 H new ATOM 581 N CYS A 35 -38.046 -2.562 9.843 1.00 0.00 N ATOM 582 CA CYS A 35 -37.001 -3.619 9.779 1.00 0.00 C ATOM 583 C CYS A 35 -35.725 -3.180 10.477 1.00 0.00 C ATOM 584 O CYS A 35 -35.721 -2.241 11.248 1.00 0.00 O ATOM 585 CB CYS A 35 -36.655 -3.876 8.303 1.00 0.00 C ATOM 586 SG CYS A 35 -38.001 -4.216 7.166 1.00 0.00 S ATOM 0 H CYS A 35 -38.330 -2.176 8.943 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.390 -4.511 10.270 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.116 -3.005 7.930 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.965 -4.719 8.264 1.00 0.00 H new ATOM 591 N ASN A 36 -34.662 -3.884 10.181 1.00 0.00 N ATOM 592 CA ASN A 36 -33.350 -3.560 10.791 1.00 0.00 C ATOM 593 C ASN A 36 -32.333 -3.298 9.690 1.00 0.00 C ATOM 594 O ASN A 36 -31.160 -3.109 9.949 1.00 0.00 O ATOM 595 CB ASN A 36 -32.886 -4.766 11.621 1.00 0.00 C ATOM 596 CG ASN A 36 -31.847 -4.307 12.645 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.758 -4.936 13.784 1.00 0.00 O flip ATOM 598 ND2 ASN A 36 -31.105 -3.371 12.415 1.00 0.00 N flip ATOM 0 H ASN A 36 -34.653 -4.675 9.537 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.441 -2.676 11.423 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.736 -5.221 12.128 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.459 -5.528 10.969 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -31.170 -2.875 11.526 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.418 -3.082 13.111 1.00 0.00 H new ATOM 605 N PHE A 37 -32.811 -3.294 8.471 1.00 0.00 N ATOM 606 CA PHE A 37 -31.905 -3.048 7.325 1.00 0.00 C ATOM 607 C PHE A 37 -31.637 -1.561 7.170 1.00 0.00 C ATOM 608 O PHE A 37 -32.375 -0.740 7.684 1.00 0.00 O ATOM 609 CB PHE A 37 -32.590 -3.564 6.052 1.00 0.00 C ATOM 610 CG PHE A 37 -31.525 -3.907 5.010 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.804 -5.084 5.103 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.273 -3.046 3.958 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.846 -5.393 4.159 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.315 -3.356 3.015 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.603 -4.529 3.115 1.00 0.00 C ATOM 0 H PHE A 37 -33.789 -3.451 8.227 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.958 -3.560 7.495 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.190 -4.445 6.279 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.270 -2.808 5.659 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.992 -5.765 5.920 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.830 -2.124 3.874 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.286 -6.313 4.239 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.124 -2.677 2.197 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.854 -4.772 2.375 1.00 0.00 H new ATOM 625 N SER A 38 -30.587 -1.232 6.466 1.00 0.00 N ATOM 626 CA SER A 38 -30.267 0.197 6.279 1.00 0.00 C ATOM 627 C SER A 38 -29.638 0.444 4.915 1.00 0.00 C ATOM 628 O SER A 38 -29.189 -0.477 4.262 1.00 0.00 O ATOM 629 CB SER A 38 -29.274 0.601 7.368 1.00 0.00 C ATOM 630 OG SER A 38 -29.313 2.020 7.366 1.00 0.00 O ATOM 0 H SER A 38 -29.948 -1.889 6.020 1.00 0.00 H new ATOM 0 HA SER A 38 -31.184 0.783 6.340 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.561 0.196 8.339 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.272 0.230 7.151 1.00 0.00 H new ATOM 0 HG SER A 38 -28.463 2.371 7.706 1.00 0.00 H new ATOM 636 N PHE A 39 -29.623 1.691 4.512 1.00 0.00 N ATOM 637 CA PHE A 39 -29.033 2.036 3.199 1.00 0.00 C ATOM 638 C PHE A 39 -28.108 3.247 3.312 1.00 0.00 C ATOM 639 O PHE A 39 -28.174 3.997 4.265 1.00 0.00 O ATOM 640 CB PHE A 39 -30.183 2.383 2.257 1.00 0.00 C ATOM 641 CG PHE A 39 -31.346 1.421 2.512 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.183 1.608 3.598 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.581 0.356 1.660 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.237 0.749 3.825 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.638 -0.501 1.890 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.465 -0.304 2.973 1.00 0.00 C ATOM 0 H PHE A 39 -29.996 2.479 5.042 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.448 1.193 2.831 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.504 3.412 2.418 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.855 2.310 1.220 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.009 2.433 4.273 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.934 0.195 0.811 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.885 0.904 4.675 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.817 -1.328 1.219 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.291 -0.976 3.152 1.00 0.00 H new ATOM 656 N LYS A 40 -27.258 3.406 2.337 1.00 0.00 N ATOM 657 CA LYS A 40 -26.316 4.552 2.354 1.00 0.00 C ATOM 658 C LYS A 40 -26.940 5.778 1.695 1.00 0.00 C ATOM 659 O LYS A 40 -26.472 6.884 1.878 1.00 0.00 O ATOM 660 CB LYS A 40 -25.064 4.121 1.560 1.00 0.00 C ATOM 661 CG LYS A 40 -24.109 5.312 1.340 1.00 0.00 C ATOM 662 CD LYS A 40 -23.702 5.896 2.690 1.00 0.00 C ATOM 663 CE LYS A 40 -22.450 6.756 2.506 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.545 7.552 1.251 1.00 0.00 N ATOM 0 H LYS A 40 -27.177 2.789 1.529 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.066 4.818 3.381 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.544 3.328 2.097 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.364 3.709 0.597 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.225 4.986 0.792 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.597 6.075 0.734 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.514 6.497 3.100 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.507 5.095 3.403 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.332 7.424 3.359 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.566 6.120 2.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.900 8.366 1.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.282 6.955 0.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.520 7.892 1.128 1.00 0.00 H new ATOM 678 N THR A 41 -27.992 5.559 0.946 1.00 0.00 N ATOM 679 CA THR A 41 -28.660 6.703 0.264 1.00 0.00 C ATOM 680 C THR A 41 -30.159 6.706 0.503 1.00 0.00 C ATOM 681 O THR A 41 -30.751 5.689 0.806 1.00 0.00 O ATOM 682 CB THR A 41 -28.414 6.561 -1.235 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.352 5.598 -1.677 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.044 5.917 -1.503 1.00 0.00 C ATOM 0 H THR A 41 -28.412 4.645 0.780 1.00 0.00 H new ATOM 0 HA THR A 41 -28.251 7.632 0.661 1.00 0.00 H new ATOM 0 HB THR A 41 -28.479 7.537 -1.716 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.248 5.459 -2.642 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.889 5.825 -2.578 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.259 6.541 -1.075 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.011 4.928 -1.046 1.00 0.00 H new ATOM 692 N LYS A 42 -30.745 7.862 0.357 1.00 0.00 N ATOM 693 CA LYS A 42 -32.198 7.975 0.564 1.00 0.00 C ATOM 694 C LYS A 42 -32.942 7.365 -0.615 1.00 0.00 C ATOM 695 O LYS A 42 -34.095 6.998 -0.506 1.00 0.00 O ATOM 696 CB LYS A 42 -32.557 9.467 0.664 1.00 0.00 C ATOM 697 CG LYS A 42 -33.995 9.610 1.171 1.00 0.00 C ATOM 698 CD LYS A 42 -34.414 11.081 1.082 1.00 0.00 C ATOM 699 CE LYS A 42 -35.916 11.199 1.360 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.399 12.572 1.042 1.00 0.00 N ATOM 0 H LYS A 42 -30.272 8.729 0.103 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.482 7.447 1.475 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.869 9.974 1.341 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.454 9.944 -0.311 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.667 8.991 0.576 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.067 9.260 2.201 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.852 11.675 1.802 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -34.184 11.477 0.093 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.461 10.468 0.763 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.117 10.969 2.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.419 12.635 1.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -35.891 13.263 1.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -36.224 12.777 0.038 1.00 0.00 H new ATOM 714 N GLY A 43 -32.263 7.263 -1.725 1.00 0.00 N ATOM 715 CA GLY A 43 -32.915 6.676 -2.927 1.00 0.00 C ATOM 716 C GLY A 43 -33.329 5.233 -2.644 1.00 0.00 C ATOM 717 O GLY A 43 -34.491 4.886 -2.731 1.00 0.00 O ATOM 0 H GLY A 43 -31.295 7.558 -1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.789 7.267 -3.202 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.230 6.707 -3.774 1.00 0.00 H new ATOM 721 N ASN A 44 -32.366 4.420 -2.307 1.00 0.00 N ATOM 722 CA ASN A 44 -32.678 3.007 -2.015 1.00 0.00 C ATOM 723 C ASN A 44 -33.768 2.906 -0.955 1.00 0.00 C ATOM 724 O ASN A 44 -34.628 2.050 -1.025 1.00 0.00 O ATOM 725 CB ASN A 44 -31.406 2.331 -1.489 1.00 0.00 C ATOM 726 CG ASN A 44 -30.428 2.125 -2.648 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.762 1.543 -3.662 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.212 2.587 -2.540 1.00 0.00 N ATOM 0 H ASN A 44 -31.383 4.678 -2.223 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.030 2.520 -2.924 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.947 2.946 -0.715 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.652 1.373 -1.031 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.548 2.459 -3.304 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -28.926 3.076 -1.692 1.00 0.00 H new ATOM 735 N LEU A 45 -33.712 3.783 0.013 1.00 0.00 N ATOM 736 CA LEU A 45 -34.740 3.749 1.083 1.00 0.00 C ATOM 737 C LEU A 45 -36.128 3.823 0.464 1.00 0.00 C ATOM 738 O LEU A 45 -36.964 2.974 0.702 1.00 0.00 O ATOM 739 CB LEU A 45 -34.516 4.978 2.004 1.00 0.00 C ATOM 740 CG LEU A 45 -35.408 4.917 3.278 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.900 5.096 2.907 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.187 3.581 4.023 1.00 0.00 C ATOM 0 H LEU A 45 -33.005 4.512 0.105 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.659 2.825 1.655 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.467 5.026 2.297 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.735 5.891 1.451 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.123 5.734 3.941 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.508 5.050 3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.041 6.062 2.423 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.203 4.301 2.225 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.817 3.552 4.912 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.447 2.751 3.366 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.141 3.497 4.317 1.00 0.00 H new ATOM 754 N THR A 46 -36.349 4.838 -0.326 1.00 0.00 N ATOM 755 CA THR A 46 -37.675 4.981 -0.969 1.00 0.00 C ATOM 756 C THR A 46 -38.058 3.688 -1.670 1.00 0.00 C ATOM 757 O THR A 46 -39.213 3.309 -1.700 1.00 0.00 O ATOM 758 CB THR A 46 -37.591 6.101 -2.010 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.541 7.303 -1.264 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.894 6.199 -2.814 1.00 0.00 C ATOM 0 H THR A 46 -35.671 5.567 -0.550 1.00 0.00 H new ATOM 0 HA THR A 46 -38.424 5.213 -0.211 1.00 0.00 H new ATOM 0 HB THR A 46 -36.745 5.924 -2.675 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.484 8.066 -1.876 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.810 7.001 -3.547 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.076 5.255 -3.328 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.723 6.410 -2.139 1.00 0.00 H new ATOM 768 N LYS A 47 -37.076 3.032 -2.226 1.00 0.00 N ATOM 769 CA LYS A 47 -37.359 1.759 -2.931 1.00 0.00 C ATOM 770 C LYS A 47 -37.906 0.721 -1.957 1.00 0.00 C ATOM 771 O LYS A 47 -38.815 -0.017 -2.280 1.00 0.00 O ATOM 772 CB LYS A 47 -36.041 1.236 -3.530 1.00 0.00 C ATOM 773 CG LYS A 47 -36.172 1.109 -5.058 1.00 0.00 C ATOM 774 CD LYS A 47 -37.087 -0.073 -5.409 1.00 0.00 C ATOM 775 CE LYS A 47 -36.880 -0.443 -6.880 1.00 0.00 C ATOM 776 NZ LYS A 47 -37.017 0.761 -7.747 1.00 0.00 N ATOM 0 H LYS A 47 -36.098 3.323 -2.221 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.100 1.933 -3.711 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.225 1.914 -3.282 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.794 0.267 -3.096 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.578 2.031 -5.474 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -35.189 0.964 -5.505 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -36.861 -0.927 -4.770 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -38.129 0.191 -5.230 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.892 -0.884 -7.014 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -37.609 -1.197 -7.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -37.179 0.464 -8.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -37.822 1.334 -7.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -36.146 1.327 -7.695 1.00 0.00 H new ATOM 790 N HIS A 48 -37.339 0.682 -0.780 1.00 0.00 N ATOM 791 CA HIS A 48 -37.817 -0.302 0.224 1.00 0.00 C ATOM 792 C HIS A 48 -39.245 0.022 0.648 1.00 0.00 C ATOM 793 O HIS A 48 -40.076 -0.857 0.761 1.00 0.00 O ATOM 794 CB HIS A 48 -36.903 -0.236 1.458 1.00 0.00 C ATOM 795 CG HIS A 48 -37.482 -1.126 2.559 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.851 -2.339 2.398 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.723 -0.848 3.903 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.289 -2.835 3.490 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.232 -1.952 4.460 1.00 0.00 N ATOM 0 H HIS A 48 -36.574 1.284 -0.476 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.795 -1.299 -0.216 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.897 -0.566 1.199 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.821 0.792 1.810 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.802 -2.844 1.513 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.533 0.090 4.404 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.657 -3.844 3.601 1.00 0.00 H new ATOM 807 N MET A 49 -39.503 1.282 0.877 1.00 0.00 N ATOM 808 CA MET A 49 -40.870 1.678 1.294 1.00 0.00 C ATOM 809 C MET A 49 -41.866 1.414 0.171 1.00 0.00 C ATOM 810 O MET A 49 -43.018 1.117 0.415 1.00 0.00 O ATOM 811 CB MET A 49 -40.865 3.181 1.614 1.00 0.00 C ATOM 812 CG MET A 49 -40.298 3.391 3.020 1.00 0.00 C ATOM 813 SD MET A 49 -40.108 5.098 3.595 1.00 0.00 S ATOM 814 CE MET A 49 -40.226 4.754 5.369 1.00 0.00 C ATOM 0 H MET A 49 -38.830 2.044 0.793 1.00 0.00 H new ATOM 0 HA MET A 49 -41.163 1.097 2.169 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.264 3.720 0.882 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.877 3.582 1.553 1.00 0.00 H new ATOM 0 HG2 MET A 49 -40.944 2.868 3.725 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.321 2.910 3.065 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.133 5.686 5.927 1.00 0.00 H new ATOM 0 HE2 MET A 49 -41.190 4.295 5.587 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.426 4.074 5.662 1.00 0.00 H new ATOM 824 N LYS A 50 -41.399 1.527 -1.046 1.00 0.00 N ATOM 825 CA LYS A 50 -42.301 1.286 -2.198 1.00 0.00 C ATOM 826 C LYS A 50 -43.118 0.021 -1.976 1.00 0.00 C ATOM 827 O LYS A 50 -44.332 0.048 -2.005 1.00 0.00 O ATOM 828 CB LYS A 50 -41.435 1.105 -3.456 1.00 0.00 C ATOM 829 CG LYS A 50 -42.249 1.493 -4.695 1.00 0.00 C ATOM 830 CD LYS A 50 -43.444 0.544 -4.839 1.00 0.00 C ATOM 831 CE LYS A 50 -43.908 0.545 -6.296 1.00 0.00 C ATOM 832 NZ LYS A 50 -44.119 1.941 -6.773 1.00 0.00 N ATOM 0 H LYS A 50 -40.439 1.774 -1.285 1.00 0.00 H new ATOM 0 HA LYS A 50 -42.982 2.130 -2.310 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.540 1.724 -3.387 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.102 0.070 -3.536 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.597 2.522 -4.607 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -41.622 1.443 -5.585 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -43.163 -0.464 -4.534 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -44.257 0.860 -4.185 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -43.166 0.049 -6.921 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -44.834 -0.022 -6.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -44.681 1.928 -7.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -44.625 2.484 -6.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -43.198 2.387 -6.960 1.00 0.00 H new ATOM 846 N SER A 51 -42.434 -1.068 -1.755 1.00 0.00 N ATOM 847 CA SER A 51 -43.152 -2.343 -1.528 1.00 0.00 C ATOM 848 C SER A 51 -44.256 -2.160 -0.495 1.00 0.00 C ATOM 849 O SER A 51 -44.137 -1.356 0.407 1.00 0.00 O ATOM 850 CB SER A 51 -42.146 -3.378 -1.003 1.00 0.00 C ATOM 851 OG SER A 51 -42.923 -4.551 -0.811 1.00 0.00 O ATOM 0 H SER A 51 -41.416 -1.125 -1.723 1.00 0.00 H new ATOM 0 HA SER A 51 -43.600 -2.675 -2.464 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.339 -3.547 -1.716 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.685 -3.049 -0.072 1.00 0.00 H new ATOM 0 HG SER A 51 -42.350 -5.271 -0.474 1.00 0.00 H new ATOM 857 N LYS A 52 -45.313 -2.908 -0.643 1.00 0.00 N ATOM 858 CA LYS A 52 -46.430 -2.786 0.325 1.00 0.00 C ATOM 859 C LYS A 52 -46.148 -3.610 1.577 1.00 0.00 C ATOM 860 O LYS A 52 -47.034 -4.233 2.130 1.00 0.00 O ATOM 861 CB LYS A 52 -47.718 -3.302 -0.344 1.00 0.00 C ATOM 862 CG LYS A 52 -47.405 -4.573 -1.143 1.00 0.00 C ATOM 863 CD LYS A 52 -47.300 -4.216 -2.631 1.00 0.00 C ATOM 864 CE LYS A 52 -46.969 -5.476 -3.437 1.00 0.00 C ATOM 865 NZ LYS A 52 -48.216 -6.125 -3.925 1.00 0.00 N ATOM 0 H LYS A 52 -45.449 -3.592 -1.387 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.541 -1.741 0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -48.474 -3.512 0.412 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.130 -2.538 -1.003 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -46.471 -5.015 -0.795 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.187 -5.317 -0.989 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -48.238 -3.785 -2.979 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -46.527 -3.462 -2.781 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -46.332 -5.217 -4.283 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -46.407 -6.174 -2.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -47.974 -6.977 -4.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -48.810 -6.390 -3.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -48.737 -5.462 -4.534 1.00 0.00 H new ATOM 879 N ALA A 53 -44.914 -3.599 2.003 1.00 0.00 N ATOM 880 CA ALA A 53 -44.553 -4.375 3.216 1.00 0.00 C ATOM 881 C ALA A 53 -45.098 -3.700 4.469 1.00 0.00 C ATOM 882 O ALA A 53 -45.967 -4.228 5.134 1.00 0.00 O ATOM 883 CB ALA A 53 -43.022 -4.438 3.314 1.00 0.00 C ATOM 0 H ALA A 53 -44.147 -3.089 1.565 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.981 -5.374 3.142 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.737 -5.005 4.200 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.620 -4.926 2.426 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.620 -3.427 3.385 1.00 0.00 H new ATOM 889 N HIS A 54 -44.578 -2.541 4.772 1.00 0.00 N ATOM 890 CA HIS A 54 -45.055 -1.824 5.972 1.00 0.00 C ATOM 891 C HIS A 54 -44.755 -0.333 5.881 1.00 0.00 C ATOM 892 O HIS A 54 -43.680 0.109 6.228 1.00 0.00 O ATOM 893 CB HIS A 54 -44.338 -2.400 7.198 1.00 0.00 C ATOM 894 CG HIS A 54 -42.886 -2.750 6.851 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.465 -3.926 6.582 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.749 -1.944 6.824 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.200 -3.931 6.400 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.707 -2.729 6.536 1.00 0.00 N ATOM 0 H HIS A 54 -43.848 -2.068 4.239 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.135 -1.952 6.051 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.360 -1.677 8.013 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.860 -3.291 7.548 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -43.060 -4.752 6.521 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.716 -0.879 7.003 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.618 -4.810 6.166 1.00 0.00 H new ATOM 906 N SER A 55 -45.718 0.413 5.412 1.00 0.00 N ATOM 907 CA SER A 55 -45.517 1.881 5.287 1.00 0.00 C ATOM 908 C SER A 55 -46.782 2.634 5.681 1.00 0.00 C ATOM 909 O SER A 55 -47.287 3.443 4.930 1.00 0.00 O ATOM 910 CB SER A 55 -45.186 2.203 3.822 1.00 0.00 C ATOM 911 OG SER A 55 -44.135 1.305 3.498 1.00 0.00 O ATOM 0 H SER A 55 -46.630 0.070 5.112 1.00 0.00 H new ATOM 0 HA SER A 55 -44.706 2.188 5.948 1.00 0.00 H new ATOM 0 HB2 SER A 55 -46.051 2.054 3.176 1.00 0.00 H new ATOM 0 HB3 SER A 55 -44.874 3.241 3.703 1.00 0.00 H new ATOM 0 HG SER A 55 -43.928 1.375 2.543 1.00 0.00 H new ATOM 917 N LYS A 56 -47.272 2.354 6.860 1.00 0.00 N ATOM 918 CA LYS A 56 -48.503 3.044 7.321 1.00 0.00 C ATOM 919 C LYS A 56 -48.242 4.529 7.544 1.00 0.00 C ATOM 920 O LYS A 56 -48.275 5.313 6.617 1.00 0.00 O ATOM 921 CB LYS A 56 -48.938 2.415 8.653 1.00 0.00 C ATOM 922 CG LYS A 56 -49.390 0.974 8.406 1.00 0.00 C ATOM 923 CD LYS A 56 -49.878 0.368 9.722 1.00 0.00 C ATOM 924 CE LYS A 56 -49.605 -1.137 9.715 1.00 0.00 C ATOM 925 NZ LYS A 56 -48.141 -1.404 9.799 1.00 0.00 N ATOM 0 H LYS A 56 -46.874 1.682 7.516 1.00 0.00 H new ATOM 0 HA LYS A 56 -49.278 2.936 6.562 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -48.112 2.433 9.364 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -49.750 2.993 9.094 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -50.188 0.953 7.664 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -48.565 0.385 8.004 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -49.369 0.838 10.563 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -50.944 0.556 9.849 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -50.115 -1.609 10.555 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -50.010 -1.581 8.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -47.981 -2.317 10.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -47.738 -1.434 8.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -47.681 -0.647 10.344 1.00 0.00 H new ATOM 939 N LYS A 57 -47.984 4.889 8.772 1.00 0.00 N ATOM 940 CA LYS A 57 -47.718 6.313 9.072 1.00 0.00 C ATOM 941 C LYS A 57 -46.589 6.850 8.201 1.00 0.00 C ATOM 942 O LYS A 57 -46.673 8.020 7.865 1.00 0.00 O ATOM 943 CB LYS A 57 -47.304 6.427 10.546 1.00 0.00 C ATOM 944 CG LYS A 57 -47.252 7.905 10.940 1.00 0.00 C ATOM 945 CD LYS A 57 -46.760 8.022 12.383 1.00 0.00 C ATOM 946 CE LYS A 57 -45.235 8.147 12.387 1.00 0.00 C ATOM 947 NZ LYS A 57 -44.828 9.559 12.138 1.00 0.00 N ATOM 948 OXT LYS A 57 -45.701 6.061 7.919 1.00 0.00 O ATOM 0 H LYS A 57 -47.947 4.258 9.573 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.618 6.894 8.871 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -48.014 5.894 11.178 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -46.330 5.963 10.700 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -46.586 8.449 10.270 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -48.240 8.355 10.842 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -47.209 8.891 12.863 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -47.066 7.147 12.956 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -44.839 7.811 13.345 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -44.809 7.499 11.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -43.790 9.627 12.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -45.190 9.867 11.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -45.219 10.170 12.883 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.371 -4.574 -2.982 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.789 -2.212 6.365 1.00 0.00 ZN