USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 490 hydrogens (7 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD Set 1.1: A 31 HIS :FLIP no HD1:sc= -0.717 F(o=-6.9,f=-2.5) USER MOD Set 1.2: A 38 SER OG : rot 157:sc= -1.79! USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= 0.033 USER MOD Set 2.2: A 49 MET CE :methyl 174:sc= -1.05 (180deg=-1.09) USER MOD Single : A 1 LYS N :NH3+ -162:sc= -0.585 (180deg=-0.982) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.554 USER MOD Single : A 16 MET CE :methyl -155:sc=-0.00497 (180deg=-1.07) USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= -0.112 (180deg=-0.815) USER MOD Single : A 19 LYS NZ :NH3+ 158:sc= -0.0178 (180deg=-0.773) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0431 USER MOD Single : A 25 THR OG1 : rot -107:sc= -0.0844! 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= -0.368 X(o=-0.37,f=-0.85) USER MOD Single : A 40 LYS NZ :NH3+ -148:sc= -0.141 (180deg=-0.739) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.051 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.0877 K(o=-0.088,f=-2.6!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0446) USER MOD Single : A 50 LYS NZ :NH3+ 165:sc= -0.0293 (180deg=-0.292) USER MOD Single : A 51 SER OG : rot 180:sc= -0.172 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -139:sc= 0.124 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.799 -3.547 -11.753 1.00 0.00 N ATOM 2 CA LYS A 1 -9.501 -4.013 -10.377 1.00 0.00 C ATOM 3 C LYS A 1 -10.455 -3.358 -9.383 1.00 0.00 C ATOM 4 O LYS A 1 -10.521 -3.747 -8.234 1.00 0.00 O ATOM 5 CB LYS A 1 -8.061 -3.634 -9.996 1.00 0.00 C ATOM 6 CG LYS A 1 -7.185 -4.890 -10.037 1.00 0.00 C ATOM 7 CD LYS A 1 -7.485 -5.754 -8.810 1.00 0.00 C ATOM 8 CE LYS A 1 -6.345 -5.604 -7.800 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.747 -6.153 -6.475 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.374 -4.201 -12.441 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.829 -3.518 -11.894 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.403 -2.595 -11.890 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.622 -5.096 -10.346 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.675 -2.883 -10.686 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.039 -3.193 -9.000 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.379 -5.454 -10.950 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.131 -4.612 -10.052 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.430 -5.451 -8.358 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.593 -6.798 -9.103 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.459 -6.125 -8.163 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.077 -4.552 -7.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.962 -6.043 -5.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.579 -5.638 -6.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.980 -7.162 -6.573 1.00 0.00 H new ATOM 25 N TYR A 2 -11.179 -2.373 -9.845 1.00 0.00 N ATOM 26 CA TYR A 2 -12.135 -1.680 -8.943 1.00 0.00 C ATOM 27 C TYR A 2 -13.537 -2.252 -9.097 1.00 0.00 C ATOM 28 O TYR A 2 -14.459 -1.548 -9.472 1.00 0.00 O ATOM 29 CB TYR A 2 -12.179 -0.200 -9.322 1.00 0.00 C ATOM 30 CG TYR A 2 -10.804 0.434 -9.102 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.400 0.807 -7.838 1.00 0.00 C ATOM 32 CD2 TYR A 2 -9.961 0.666 -10.170 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.172 1.404 -7.643 1.00 0.00 C ATOM 34 CE2 TYR A 2 -8.732 1.263 -9.974 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.328 1.637 -8.710 1.00 0.00 C ATOM 36 OH TYR A 2 -7.101 2.236 -8.513 1.00 0.00 O ATOM 0 H TYR A 2 -11.148 -2.022 -10.802 1.00 0.00 H new ATOM 0 HA TYR A 2 -11.805 -1.816 -7.913 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.477 -0.091 -10.365 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -12.928 0.316 -8.721 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.050 0.630 -6.994 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.265 0.379 -11.166 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.868 1.692 -6.647 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.081 1.439 -10.818 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.637 2.322 -9.372 1.00 0.00 H new ATOM 46 N ILE A 3 -13.668 -3.521 -8.814 1.00 0.00 N ATOM 47 CA ILE A 3 -14.996 -4.176 -8.931 1.00 0.00 C ATOM 48 C ILE A 3 -15.305 -4.956 -7.663 1.00 0.00 C ATOM 49 O ILE A 3 -14.592 -5.876 -7.315 1.00 0.00 O ATOM 50 CB ILE A 3 -14.955 -5.149 -10.113 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.447 -4.433 -11.358 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.381 -5.649 -10.386 1.00 0.00 C ATOM 53 CD1 ILE A 3 -12.978 -4.796 -11.584 1.00 0.00 C ATOM 0 H ILE A 3 -12.910 -4.130 -8.507 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.765 -3.418 -9.082 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.292 -5.981 -9.875 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -15.042 -4.720 -12.225 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.553 -3.355 -11.241 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -16.368 -6.344 -11.226 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.764 -6.157 -9.501 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -17.024 -4.802 -10.625 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.610 -4.286 -12.474 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.390 -4.488 -10.720 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.886 -5.874 -11.719 1.00 0.00 H new ATOM 65 N CYS A 4 -16.360 -4.585 -6.985 1.00 0.00 N ATOM 66 CA CYS A 4 -16.694 -5.318 -5.742 1.00 0.00 C ATOM 67 C CYS A 4 -17.039 -6.766 -6.040 1.00 0.00 C ATOM 68 O CYS A 4 -18.050 -7.059 -6.647 1.00 0.00 O ATOM 69 CB CYS A 4 -17.892 -4.659 -5.054 1.00 0.00 C ATOM 70 SG CYS A 4 -18.633 -5.566 -3.678 1.00 0.00 S ATOM 0 H CYS A 4 -16.989 -3.822 -7.236 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.821 -5.286 -5.090 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.580 -3.681 -4.689 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.664 -4.487 -5.804 1.00 0.00 H new ATOM 75 N GLU A 5 -16.189 -7.644 -5.604 1.00 0.00 N ATOM 76 CA GLU A 5 -16.432 -9.083 -5.841 1.00 0.00 C ATOM 77 C GLU A 5 -17.708 -9.558 -5.146 1.00 0.00 C ATOM 78 O GLU A 5 -18.251 -10.590 -5.487 1.00 0.00 O ATOM 79 CB GLU A 5 -15.243 -9.872 -5.275 1.00 0.00 C ATOM 80 CG GLU A 5 -13.966 -9.446 -6.001 1.00 0.00 C ATOM 81 CD GLU A 5 -13.022 -8.767 -5.007 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.522 -7.937 -4.266 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.854 -9.117 -5.045 1.00 0.00 O ATOM 0 H GLU A 5 -15.334 -7.425 -5.092 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.546 -9.245 -6.913 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.146 -9.689 -4.205 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.408 -10.942 -5.401 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.480 -10.314 -6.446 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -14.208 -8.763 -6.815 1.00 0.00 H new ATOM 90 N GLU A 6 -18.167 -8.800 -4.184 1.00 0.00 N ATOM 91 CA GLU A 6 -19.395 -9.202 -3.472 1.00 0.00 C ATOM 92 C GLU A 6 -20.632 -8.844 -4.288 1.00 0.00 C ATOM 93 O GLU A 6 -21.351 -9.713 -4.741 1.00 0.00 O ATOM 94 CB GLU A 6 -19.439 -8.459 -2.130 1.00 0.00 C ATOM 95 CG GLU A 6 -20.286 -9.261 -1.141 1.00 0.00 C ATOM 96 CD GLU A 6 -19.517 -10.513 -0.715 1.00 0.00 C ATOM 97 OE1 GLU A 6 -18.324 -10.368 -0.496 1.00 0.00 O ATOM 98 OE2 GLU A 6 -20.163 -11.544 -0.633 1.00 0.00 O ATOM 0 H GLU A 6 -17.742 -7.928 -3.869 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.387 -10.281 -3.316 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.430 -8.327 -1.740 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.861 -7.463 -2.265 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -20.522 -8.651 -0.269 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.234 -9.541 -1.600 1.00 0.00 H new ATOM 105 N CYS A 7 -20.862 -7.570 -4.460 1.00 0.00 N ATOM 106 CA CYS A 7 -22.050 -7.150 -5.246 1.00 0.00 C ATOM 107 C CYS A 7 -21.777 -7.313 -6.729 1.00 0.00 C ATOM 108 O CYS A 7 -22.517 -7.968 -7.437 1.00 0.00 O ATOM 109 CB CYS A 7 -22.331 -5.665 -4.986 1.00 0.00 C ATOM 110 SG CYS A 7 -22.369 -5.104 -3.286 1.00 0.00 S ATOM 0 H CYS A 7 -20.285 -6.813 -4.094 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.899 -7.766 -4.949 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.574 -5.084 -5.513 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.292 -5.422 -5.440 1.00 0.00 H new ATOM 115 N GLY A 8 -20.705 -6.702 -7.165 1.00 0.00 N ATOM 116 CA GLY A 8 -20.328 -6.784 -8.601 1.00 0.00 C ATOM 117 C GLY A 8 -20.400 -5.395 -9.233 1.00 0.00 C ATOM 118 O GLY A 8 -20.519 -5.262 -10.435 1.00 0.00 O ATOM 0 H GLY A 8 -20.075 -6.149 -6.584 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -19.320 -7.187 -8.700 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.997 -7.467 -9.124 1.00 0.00 H new ATOM 122 N ILE A 9 -20.328 -4.381 -8.406 1.00 0.00 N ATOM 123 CA ILE A 9 -20.391 -3.007 -8.942 1.00 0.00 C ATOM 124 C ILE A 9 -19.127 -2.679 -9.727 1.00 0.00 C ATOM 125 O ILE A 9 -18.038 -3.042 -9.326 1.00 0.00 O ATOM 126 CB ILE A 9 -20.538 -2.021 -7.771 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.159 -0.717 -8.276 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.142 -1.713 -7.183 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.445 0.204 -7.090 1.00 0.00 C ATOM 0 H ILE A 9 -20.229 -4.454 -7.393 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.246 -2.925 -9.613 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.176 -2.463 -7.006 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.482 -0.227 -8.976 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -22.081 -0.927 -8.818 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.243 -1.014 -6.353 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.685 -2.636 -6.827 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.512 -1.271 -7.955 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -21.887 1.133 -7.449 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.138 -0.287 -6.407 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -20.514 0.424 -6.567 1.00 0.00 H new ATOM 141 N ARG A 10 -19.300 -2.008 -10.841 1.00 0.00 N ATOM 142 CA ARG A 10 -18.126 -1.643 -11.674 1.00 0.00 C ATOM 143 C ARG A 10 -17.851 -0.143 -11.616 1.00 0.00 C ATOM 144 O ARG A 10 -18.687 0.657 -11.988 1.00 0.00 O ATOM 145 CB ARG A 10 -18.443 -2.020 -13.130 1.00 0.00 C ATOM 146 CG ARG A 10 -17.189 -1.830 -14.001 1.00 0.00 C ATOM 147 CD ARG A 10 -17.084 -2.984 -15.002 1.00 0.00 C ATOM 148 NE ARG A 10 -18.273 -2.957 -15.901 1.00 0.00 N ATOM 149 CZ ARG A 10 -18.381 -2.008 -16.791 1.00 0.00 C ATOM 150 NH1 ARG A 10 -17.786 -2.154 -17.944 1.00 0.00 N ATOM 151 NH2 ARG A 10 -19.080 -0.945 -16.500 1.00 0.00 N ATOM 0 H ARG A 10 -20.203 -1.701 -11.203 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.249 -2.171 -11.300 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.780 -3.055 -13.182 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.257 -1.400 -13.507 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.242 -0.879 -14.530 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.299 -1.797 -13.373 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.168 -2.893 -15.586 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.033 -3.936 -14.474 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.995 -3.673 -15.821 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.248 -2.999 -18.137 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.859 -1.423 -18.652 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.532 -0.865 -15.589 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.175 -0.194 -17.184 1.00 0.00 H new HETATM 165 N ABA A 11 -16.682 0.205 -11.143 1.00 0.00 N HETATM 166 CA ABA A 11 -16.318 1.645 -11.049 1.00 0.00 C HETATM 167 C ABA A 11 -14.913 1.864 -11.593 1.00 0.00 C HETATM 168 O ABA A 11 -13.937 1.616 -10.918 1.00 0.00 O HETATM 169 CB ABA A 11 -16.354 2.063 -9.575 1.00 0.00 C HETATM 170 CG ABA A 11 -17.766 1.853 -9.022 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.038 0.801 -9.109 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.473 2.458 -9.589 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -17.794 2.150 -7.974 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -16.064 3.109 -9.475 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -15.636 1.477 -9.002 1.00 0.00 H new HETATM 0 HA ABA A 11 -17.023 2.238 -11.632 1.00 0.00 H new HETATM 0 H ABA A 11 -16.018 -0.465 -11.531 1.00 0.00 H new ATOM 178 N LYS A 12 -14.841 2.337 -12.806 1.00 0.00 N ATOM 179 CA LYS A 12 -13.517 2.583 -13.429 1.00 0.00 C ATOM 180 C LYS A 12 -12.669 3.583 -12.639 1.00 0.00 C ATOM 181 O LYS A 12 -11.648 4.032 -13.123 1.00 0.00 O ATOM 182 CB LYS A 12 -13.753 3.148 -14.836 1.00 0.00 C ATOM 183 CG LYS A 12 -14.004 1.989 -15.802 1.00 0.00 C ATOM 184 CD LYS A 12 -14.283 2.550 -17.197 1.00 0.00 C ATOM 185 CE LYS A 12 -14.769 1.418 -18.105 1.00 0.00 C ATOM 186 NZ LYS A 12 -14.806 1.868 -19.525 1.00 0.00 N ATOM 0 H LYS A 12 -15.645 2.563 -13.391 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.974 1.638 -13.450 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.607 3.826 -14.831 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.888 3.727 -15.159 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.138 1.328 -15.829 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.850 1.392 -15.461 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.035 3.337 -17.142 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.380 3.000 -17.609 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.108 0.556 -18.007 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.762 1.095 -17.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.138 1.088 -20.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.454 2.676 -19.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.852 2.154 -19.823 1.00 0.00 H new ATOM 200 N LYS A 13 -13.098 3.923 -11.446 1.00 0.00 N ATOM 201 CA LYS A 13 -12.307 4.891 -10.639 1.00 0.00 C ATOM 202 C LYS A 13 -12.340 4.518 -9.137 1.00 0.00 C ATOM 203 O LYS A 13 -13.321 3.976 -8.664 1.00 0.00 O ATOM 204 CB LYS A 13 -12.947 6.276 -10.809 1.00 0.00 C ATOM 205 CG LYS A 13 -12.708 6.776 -12.236 1.00 0.00 C ATOM 206 CD LYS A 13 -13.050 8.264 -12.305 1.00 0.00 C ATOM 207 CE LYS A 13 -11.756 9.078 -12.232 1.00 0.00 C ATOM 208 NZ LYS A 13 -12.054 10.500 -11.903 1.00 0.00 N ATOM 0 H LYS A 13 -13.950 3.575 -11.006 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.271 4.880 -10.978 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.016 6.222 -10.605 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.521 6.976 -10.091 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.669 6.615 -12.522 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.323 6.215 -12.940 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.582 8.485 -13.230 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.713 8.536 -11.483 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.095 8.654 -11.476 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.229 9.021 -13.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.166 11.039 -11.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.667 10.905 -12.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.537 10.550 -10.983 1.00 0.00 H new ATOM 222 N PRO A 14 -11.261 4.815 -8.402 1.00 0.00 N ATOM 223 CA PRO A 14 -11.205 4.500 -6.968 1.00 0.00 C ATOM 224 C PRO A 14 -12.280 5.250 -6.188 1.00 0.00 C ATOM 225 O PRO A 14 -13.230 4.658 -5.743 1.00 0.00 O ATOM 226 CB PRO A 14 -9.812 4.983 -6.508 1.00 0.00 C ATOM 227 CG PRO A 14 -9.164 5.731 -7.705 1.00 0.00 C ATOM 228 CD PRO A 14 -10.043 5.465 -8.933 1.00 0.00 C ATOM 0 HA PRO A 14 -11.371 3.437 -6.794 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.900 5.643 -5.645 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.194 4.139 -6.202 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.100 6.800 -7.502 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.147 5.377 -7.875 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.286 6.392 -9.452 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.534 4.822 -9.650 1.00 0.00 H new ATOM 236 N SER A 15 -12.096 6.549 -6.057 1.00 0.00 N ATOM 237 CA SER A 15 -13.083 7.395 -5.307 1.00 0.00 C ATOM 238 C SER A 15 -14.481 6.777 -5.280 1.00 0.00 C ATOM 239 O SER A 15 -15.117 6.728 -4.244 1.00 0.00 O ATOM 240 CB SER A 15 -13.167 8.761 -6.002 1.00 0.00 C ATOM 241 OG SER A 15 -13.747 8.474 -7.265 1.00 0.00 O ATOM 0 H SER A 15 -11.300 7.059 -6.440 1.00 0.00 H new ATOM 0 HA SER A 15 -12.739 7.481 -4.276 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.779 9.461 -5.433 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.182 9.214 -6.110 1.00 0.00 H new ATOM 0 HG SER A 15 -13.839 9.303 -7.779 1.00 0.00 H new ATOM 247 N MET A 16 -14.934 6.308 -6.412 1.00 0.00 N ATOM 248 CA MET A 16 -16.284 5.695 -6.448 1.00 0.00 C ATOM 249 C MET A 16 -16.258 4.347 -5.732 1.00 0.00 C ATOM 250 O MET A 16 -16.981 4.142 -4.776 1.00 0.00 O ATOM 251 CB MET A 16 -16.691 5.485 -7.923 1.00 0.00 C ATOM 252 CG MET A 16 -17.197 6.811 -8.536 1.00 0.00 C ATOM 253 SD MET A 16 -18.287 6.699 -9.980 1.00 0.00 S ATOM 254 CE MET A 16 -17.325 5.485 -10.914 1.00 0.00 C ATOM 0 H MET A 16 -14.432 6.324 -7.300 1.00 0.00 H new ATOM 0 HA MET A 16 -17.000 6.348 -5.950 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.839 5.115 -8.493 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.471 4.726 -7.987 1.00 0.00 H new ATOM 0 HG2 MET A 16 -17.724 7.362 -7.758 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.328 7.406 -8.815 1.00 0.00 H new ATOM 0 HE1 MET A 16 -17.543 5.588 -11.977 1.00 0.00 H new ATOM 0 HE2 MET A 16 -16.262 5.654 -10.743 1.00 0.00 H new ATOM 0 HE3 MET A 16 -17.590 4.480 -10.585 1.00 0.00 H new ATOM 264 N LEU A 17 -15.427 3.449 -6.199 1.00 0.00 N ATOM 265 CA LEU A 17 -15.360 2.123 -5.535 1.00 0.00 C ATOM 266 C LEU A 17 -15.076 2.357 -4.054 1.00 0.00 C ATOM 267 O LEU A 17 -15.743 1.836 -3.188 1.00 0.00 O ATOM 268 CB LEU A 17 -14.195 1.335 -6.169 1.00 0.00 C ATOM 269 CG LEU A 17 -14.320 -0.195 -5.900 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.376 -0.464 -4.395 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.580 -0.781 -6.582 1.00 0.00 C ATOM 0 H LEU A 17 -14.805 3.577 -6.997 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.290 1.567 -5.652 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.176 1.515 -7.244 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.249 1.699 -5.768 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.441 -0.682 -6.323 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.463 -1.536 -4.220 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.465 -0.093 -3.925 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.239 0.045 -3.966 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.641 -1.850 -6.377 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.469 -0.285 -6.192 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.519 -0.621 -7.658 1.00 0.00 H new ATOM 283 N LYS A 18 -14.081 3.167 -3.811 1.00 0.00 N ATOM 284 CA LYS A 18 -13.690 3.492 -2.418 1.00 0.00 C ATOM 285 C LYS A 18 -14.920 3.626 -1.524 1.00 0.00 C ATOM 286 O LYS A 18 -15.057 2.939 -0.537 1.00 0.00 O ATOM 287 CB LYS A 18 -12.967 4.852 -2.444 1.00 0.00 C ATOM 288 CG LYS A 18 -11.720 4.806 -1.549 1.00 0.00 C ATOM 289 CD LYS A 18 -10.541 4.236 -2.344 1.00 0.00 C ATOM 290 CE LYS A 18 -9.283 4.291 -1.478 1.00 0.00 C ATOM 291 NZ LYS A 18 -9.014 5.689 -1.032 1.00 0.00 N ATOM 0 H LYS A 18 -13.518 3.621 -4.531 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.055 2.697 -2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.681 5.101 -3.466 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.641 5.637 -2.101 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.480 5.807 -1.190 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.912 4.190 -0.671 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.749 3.208 -2.641 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.393 4.808 -3.260 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.404 3.643 -0.610 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.430 3.913 -2.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.010 5.786 -0.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.243 6.349 -1.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.602 5.908 -0.202 1.00 0.00 H new ATOM 305 N LYS A 19 -15.792 4.518 -1.886 1.00 0.00 N ATOM 306 CA LYS A 19 -17.007 4.707 -1.072 1.00 0.00 C ATOM 307 C LYS A 19 -17.877 3.452 -1.087 1.00 0.00 C ATOM 308 O LYS A 19 -18.457 3.084 -0.083 1.00 0.00 O ATOM 309 CB LYS A 19 -17.810 5.873 -1.667 1.00 0.00 C ATOM 310 CG LYS A 19 -17.403 7.172 -0.966 1.00 0.00 C ATOM 311 CD LYS A 19 -17.987 8.360 -1.733 1.00 0.00 C ATOM 312 CE LYS A 19 -18.077 9.567 -0.796 1.00 0.00 C ATOM 313 NZ LYS A 19 -16.888 9.623 0.100 1.00 0.00 N ATOM 0 H LYS A 19 -15.713 5.119 -2.706 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.716 4.914 -0.042 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.624 5.950 -2.738 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.878 5.697 -1.541 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.765 7.174 0.062 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.317 7.251 -0.921 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.360 8.597 -2.592 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.975 8.109 -2.119 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.142 10.485 -1.381 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.987 9.504 -0.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.763 10.594 0.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.029 8.980 0.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.041 9.334 -0.429 1.00 0.00 H new ATOM 327 N HIS A 20 -17.938 2.803 -2.218 1.00 0.00 N ATOM 328 CA HIS A 20 -18.768 1.579 -2.297 1.00 0.00 C ATOM 329 C HIS A 20 -18.293 0.523 -1.311 1.00 0.00 C ATOM 330 O HIS A 20 -19.086 -0.045 -0.585 1.00 0.00 O ATOM 331 CB HIS A 20 -18.675 0.989 -3.715 1.00 0.00 C ATOM 332 CG HIS A 20 -19.453 -0.314 -3.750 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.560 -0.503 -4.352 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.160 -1.512 -3.135 1.00 0.00 C ATOM 335 CE1 HIS A 20 -20.980 -1.698 -4.169 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.144 -2.367 -3.411 1.00 0.00 N ATOM 0 H HIS A 20 -17.455 3.066 -3.077 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.794 1.855 -2.055 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.080 1.691 -4.444 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.633 0.815 -3.985 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.046 0.203 -4.905 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.287 -1.721 -2.535 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.894 -2.099 -4.581 1.00 0.00 H new ATOM 344 N ILE A 21 -17.009 0.268 -1.293 1.00 0.00 N ATOM 345 CA ILE A 21 -16.509 -0.758 -0.347 1.00 0.00 C ATOM 346 C ILE A 21 -16.788 -0.353 1.095 1.00 0.00 C ATOM 347 O ILE A 21 -16.963 -1.197 1.953 1.00 0.00 O ATOM 348 CB ILE A 21 -14.993 -0.970 -0.550 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.634 -2.412 -0.204 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.201 -0.056 0.403 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.843 -3.309 -1.429 1.00 0.00 C ATOM 0 H ILE A 21 -16.305 0.717 -1.879 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.034 -1.692 -0.548 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.747 -0.743 -1.587 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.597 -2.469 0.127 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.252 -2.761 0.623 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.133 -0.212 0.253 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.448 0.986 0.197 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.461 -0.293 1.435 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.585 -4.337 -1.175 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -15.887 -3.263 -1.740 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.206 -2.966 -2.244 1.00 0.00 H new ATOM 363 N ARG A 22 -16.837 0.930 1.342 1.00 0.00 N ATOM 364 CA ARG A 22 -17.106 1.382 2.727 1.00 0.00 C ATOM 365 C ARG A 22 -18.542 1.070 3.113 1.00 0.00 C ATOM 366 O ARG A 22 -18.832 0.838 4.256 1.00 0.00 O ATOM 367 CB ARG A 22 -16.884 2.900 2.804 1.00 0.00 C ATOM 368 CG ARG A 22 -15.383 3.185 2.917 1.00 0.00 C ATOM 369 CD ARG A 22 -15.173 4.687 3.122 1.00 0.00 C ATOM 370 NE ARG A 22 -15.842 5.102 4.388 1.00 0.00 N ATOM 371 CZ ARG A 22 -16.572 6.185 4.402 1.00 0.00 C ATOM 372 NH1 ARG A 22 -17.705 6.190 3.756 1.00 0.00 N ATOM 373 NH2 ARG A 22 -16.143 7.225 5.064 1.00 0.00 N ATOM 0 H ARG A 22 -16.704 1.670 0.653 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.434 0.864 3.411 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.292 3.385 1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.410 3.313 3.664 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.956 2.628 3.751 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.868 2.853 2.015 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.108 4.916 3.166 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.584 5.243 2.279 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.731 4.545 5.235 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -18.008 5.357 3.251 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.288 7.027 3.756 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.252 7.183 5.559 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.699 8.080 5.087 1.00 0.00 H new ATOM 387 N THR A 23 -19.415 1.062 2.150 1.00 0.00 N ATOM 388 CA THR A 23 -20.834 0.763 2.468 1.00 0.00 C ATOM 389 C THR A 23 -20.974 -0.615 3.113 1.00 0.00 C ATOM 390 O THR A 23 -21.913 -0.864 3.844 1.00 0.00 O ATOM 391 CB THR A 23 -21.637 0.781 1.166 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.117 1.864 0.422 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.096 1.163 1.437 1.00 0.00 C ATOM 0 H THR A 23 -19.212 1.247 1.168 1.00 0.00 H new ATOM 0 HA THR A 23 -21.203 1.513 3.168 1.00 0.00 H new ATOM 0 HB THR A 23 -21.580 -0.193 0.680 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.591 1.931 -0.433 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.651 1.170 0.499 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.542 0.437 2.116 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.135 2.154 1.889 1.00 0.00 H new ATOM 401 N HIS A 24 -20.039 -1.488 2.836 1.00 0.00 N ATOM 402 CA HIS A 24 -20.120 -2.847 3.436 1.00 0.00 C ATOM 403 C HIS A 24 -19.695 -2.806 4.901 1.00 0.00 C ATOM 404 O HIS A 24 -19.338 -3.815 5.477 1.00 0.00 O ATOM 405 CB HIS A 24 -19.179 -3.787 2.660 1.00 0.00 C ATOM 406 CG HIS A 24 -19.826 -4.158 1.322 1.00 0.00 C ATOM 407 ND1 HIS A 24 -20.919 -4.814 1.179 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.415 -3.860 0.034 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.213 -4.939 -0.063 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.311 -4.363 -0.808 1.00 0.00 N ATOM 0 H HIS A 24 -19.236 -1.320 2.230 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.148 -3.206 3.378 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.219 -3.300 2.490 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -18.982 -4.686 3.244 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.478 -5.185 1.948 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.523 -3.315 -0.238 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.086 -5.450 -0.440 1.00 0.00 H new ATOM 418 N THR A 25 -19.743 -1.632 5.473 1.00 0.00 N ATOM 419 CA THR A 25 -19.350 -1.487 6.892 1.00 0.00 C ATOM 420 C THR A 25 -20.581 -1.488 7.784 1.00 0.00 C ATOM 421 O THR A 25 -21.186 -2.514 8.023 1.00 0.00 O ATOM 422 CB THR A 25 -18.646 -0.137 7.048 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.500 0.799 6.442 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.353 -0.090 6.220 1.00 0.00 C ATOM 0 H THR A 25 -20.038 -0.771 5.013 1.00 0.00 H new ATOM 0 HA THR A 25 -18.700 -2.314 7.178 1.00 0.00 H new ATOM 0 HB THR A 25 -18.424 0.044 8.100 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.112 1.093 5.591 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.873 0.880 6.349 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.677 -0.877 6.556 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.590 -0.240 5.167 1.00 0.00 H new ATOM 432 N ASP A 26 -20.924 -0.327 8.258 1.00 0.00 N ATOM 433 CA ASP A 26 -22.108 -0.208 9.137 1.00 0.00 C ATOM 434 C ASP A 26 -22.747 1.152 8.936 1.00 0.00 C ATOM 435 O ASP A 26 -23.371 1.699 9.824 1.00 0.00 O ATOM 436 CB ASP A 26 -21.656 -0.343 10.597 1.00 0.00 C ATOM 437 CG ASP A 26 -21.413 -1.818 10.918 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.390 -2.549 10.876 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.265 -2.134 11.185 1.00 0.00 O ATOM 0 H ASP A 26 -20.431 0.547 8.072 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.830 -0.989 8.896 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.745 0.232 10.762 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.415 0.066 11.264 1.00 0.00 H new ATOM 444 N VAL A 27 -22.572 1.663 7.757 1.00 0.00 N ATOM 445 CA VAL A 27 -23.140 2.988 7.423 1.00 0.00 C ATOM 446 C VAL A 27 -24.463 2.849 6.659 1.00 0.00 C ATOM 447 O VAL A 27 -24.710 3.537 5.692 1.00 0.00 O ATOM 448 CB VAL A 27 -22.103 3.718 6.555 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.773 2.862 5.330 1.00 0.00 C ATOM 450 CG2 VAL A 27 -22.661 5.070 6.103 1.00 0.00 C ATOM 0 H VAL A 27 -22.054 1.214 7.002 1.00 0.00 H new ATOM 0 HA VAL A 27 -23.354 3.545 8.335 1.00 0.00 H new ATOM 0 HB VAL A 27 -21.198 3.884 7.139 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -21.038 3.378 4.713 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -21.366 1.904 5.654 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -22.680 2.693 4.749 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -21.921 5.582 5.488 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -23.569 4.913 5.522 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -22.891 5.679 6.977 1.00 0.00 H new ATOM 460 N ARG A 28 -25.283 1.950 7.129 1.00 0.00 N ATOM 461 CA ARG A 28 -26.605 1.709 6.486 1.00 0.00 C ATOM 462 C ARG A 28 -27.745 1.975 7.502 1.00 0.00 C ATOM 463 O ARG A 28 -28.183 1.069 8.178 1.00 0.00 O ATOM 464 CB ARG A 28 -26.661 0.225 6.091 1.00 0.00 C ATOM 465 CG ARG A 28 -25.786 -0.014 4.864 1.00 0.00 C ATOM 466 CD ARG A 28 -24.976 -1.294 5.068 1.00 0.00 C ATOM 467 NE ARG A 28 -24.364 -1.694 3.770 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.680 -2.843 3.242 1.00 0.00 C ATOM 469 NH1 ARG A 28 -24.798 -3.884 4.021 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.870 -2.914 1.953 1.00 0.00 N ATOM 0 H ARG A 28 -25.090 1.365 7.942 1.00 0.00 H new ATOM 0 HA ARG A 28 -26.725 2.366 5.624 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.319 -0.395 6.920 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.690 -0.066 5.878 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.406 -0.100 3.971 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -25.118 0.833 4.708 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.200 -1.133 5.816 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.619 -2.091 5.442 1.00 0.00 H new ATOM 0 HE ARG A 28 -23.704 -1.075 3.299 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -24.644 -3.790 5.025 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.045 -4.791 3.626 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -24.771 -2.079 1.376 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.118 -3.805 1.522 1.00 0.00 H new ATOM 484 N PRO A 29 -28.198 3.222 7.605 1.00 0.00 N ATOM 485 CA PRO A 29 -29.279 3.569 8.545 1.00 0.00 C ATOM 486 C PRO A 29 -30.617 2.895 8.200 1.00 0.00 C ATOM 487 O PRO A 29 -31.387 2.572 9.084 1.00 0.00 O ATOM 488 CB PRO A 29 -29.424 5.101 8.429 1.00 0.00 C ATOM 489 CG PRO A 29 -28.345 5.599 7.423 1.00 0.00 C ATOM 490 CD PRO A 29 -27.655 4.356 6.838 1.00 0.00 C ATOM 0 HA PRO A 29 -29.031 3.227 9.550 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -30.423 5.366 8.082 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -29.288 5.574 9.402 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -28.803 6.192 6.631 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -27.620 6.241 7.924 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -27.867 4.251 5.774 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -26.572 4.420 6.942 1.00 0.00 H new ATOM 498 N TYR A 30 -30.876 2.701 6.935 1.00 0.00 N ATOM 499 CA TYR A 30 -32.164 2.050 6.548 1.00 0.00 C ATOM 500 C TYR A 30 -32.217 0.599 7.038 1.00 0.00 C ATOM 501 O TYR A 30 -31.797 -0.300 6.346 1.00 0.00 O ATOM 502 CB TYR A 30 -32.269 2.056 5.013 1.00 0.00 C ATOM 503 CG TYR A 30 -32.310 3.502 4.507 1.00 0.00 C ATOM 504 CD1 TYR A 30 -33.393 4.311 4.786 1.00 0.00 C ATOM 505 CD2 TYR A 30 -31.267 4.016 3.761 1.00 0.00 C ATOM 506 CE1 TYR A 30 -33.433 5.612 4.327 1.00 0.00 C ATOM 507 CE2 TYR A 30 -31.308 5.316 3.303 1.00 0.00 C ATOM 508 CZ TYR A 30 -32.390 6.124 3.582 1.00 0.00 C ATOM 509 OH TYR A 30 -32.429 7.425 3.123 1.00 0.00 O ATOM 0 H TYR A 30 -30.263 2.960 6.162 1.00 0.00 H new ATOM 0 HA TYR A 30 -32.988 2.600 7.003 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -31.418 1.532 4.578 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -33.166 1.524 4.698 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -34.216 3.923 5.368 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -30.413 3.395 3.535 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -34.287 6.234 4.552 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -30.486 5.705 2.721 1.00 0.00 H new ATOM 0 HH TYR A 30 -31.612 7.618 2.617 1.00 0.00 H new ATOM 519 N HIS A 31 -32.749 0.400 8.223 1.00 0.00 N ATOM 520 CA HIS A 31 -32.835 -0.991 8.773 1.00 0.00 C ATOM 521 C HIS A 31 -34.233 -1.589 8.592 1.00 0.00 C ATOM 522 O HIS A 31 -35.224 -0.889 8.678 1.00 0.00 O ATOM 523 CB HIS A 31 -32.532 -0.926 10.279 1.00 0.00 C ATOM 524 CG HIS A 31 -31.026 -1.088 10.505 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.984 -0.248 10.158 1.00 0.00 N flip ATOM 526 CD2 HIS A 31 -30.487 -2.064 11.080 1.00 0.00 C flip ATOM 527 CE1 HIS A 31 -28.813 -0.797 10.566 1.00 0.00 C flip ATOM 528 NE2 HIS A 31 -29.224 -1.930 11.132 1.00 0.00 N flip ATOM 0 H HIS A 31 -33.123 1.132 8.826 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.122 -1.619 8.238 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.872 0.025 10.688 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -33.076 -1.711 10.804 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -31.027 -2.910 11.480 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.809 -0.415 10.460 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.597 -2.612 11.558 1.00 0.00 H new ATOM 536 N CYS A 32 -34.289 -2.881 8.343 1.00 0.00 N ATOM 537 CA CYS A 32 -35.616 -3.531 8.159 1.00 0.00 C ATOM 538 C CYS A 32 -36.365 -3.590 9.487 1.00 0.00 C ATOM 539 O CYS A 32 -35.779 -3.847 10.520 1.00 0.00 O ATOM 540 CB CYS A 32 -35.403 -4.976 7.650 1.00 0.00 C ATOM 541 SG CYS A 32 -36.827 -6.102 7.780 1.00 0.00 S ATOM 0 H CYS A 32 -33.482 -3.499 8.262 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.197 -2.952 7.441 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -35.101 -4.928 6.604 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -34.571 -5.413 8.202 1.00 0.00 H new ATOM 546 N THR A 33 -37.648 -3.353 9.439 1.00 0.00 N ATOM 547 CA THR A 33 -38.444 -3.394 10.696 1.00 0.00 C ATOM 548 C THR A 33 -38.461 -4.802 11.284 1.00 0.00 C ATOM 549 O THR A 33 -38.847 -4.996 12.421 1.00 0.00 O ATOM 550 CB THR A 33 -39.881 -2.977 10.371 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.764 -1.962 9.392 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.533 -2.280 11.573 1.00 0.00 C ATOM 0 H THR A 33 -38.174 -3.135 8.593 1.00 0.00 H new ATOM 0 HA THR A 33 -37.994 -2.719 11.424 1.00 0.00 H new ATOM 0 HB THR A 33 -40.461 -3.851 10.076 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.657 -1.649 9.136 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.553 -1.993 11.318 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.550 -2.961 12.424 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.960 -1.390 11.832 1.00 0.00 H new ATOM 560 N TYR A 34 -38.037 -5.754 10.492 1.00 0.00 N ATOM 561 CA TYR A 34 -38.012 -7.167 10.965 1.00 0.00 C ATOM 562 C TYR A 34 -36.575 -7.668 11.105 1.00 0.00 C ATOM 563 O TYR A 34 -36.083 -7.849 12.202 1.00 0.00 O ATOM 564 CB TYR A 34 -38.734 -8.043 9.924 1.00 0.00 C ATOM 565 CG TYR A 34 -40.124 -7.461 9.630 1.00 0.00 C ATOM 566 CD1 TYR A 34 -40.262 -6.301 8.890 1.00 0.00 C ATOM 567 CD2 TYR A 34 -41.261 -8.096 10.091 1.00 0.00 C ATOM 568 CE1 TYR A 34 -41.513 -5.789 8.618 1.00 0.00 C ATOM 569 CE2 TYR A 34 -42.512 -7.580 9.817 1.00 0.00 C ATOM 570 CZ TYR A 34 -42.647 -6.423 9.079 1.00 0.00 C ATOM 571 OH TYR A 34 -43.897 -5.907 8.806 1.00 0.00 O ATOM 0 H TYR A 34 -37.707 -5.611 9.537 1.00 0.00 H new ATOM 0 HA TYR A 34 -38.502 -7.223 11.937 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -38.148 -8.091 9.006 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -38.828 -9.063 10.296 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -39.383 -5.792 8.522 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -41.171 -9.003 10.670 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.605 -4.883 8.038 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -43.392 -8.087 10.184 1.00 0.00 H new ATOM 0 HH TYR A 34 -44.583 -6.481 9.206 1.00 0.00 H new ATOM 581 N CYS A 35 -35.927 -7.884 9.990 1.00 0.00 N ATOM 582 CA CYS A 35 -34.521 -8.373 10.042 1.00 0.00 C ATOM 583 C CYS A 35 -33.604 -7.354 10.687 1.00 0.00 C ATOM 584 O CYS A 35 -34.026 -6.282 11.072 1.00 0.00 O ATOM 585 CB CYS A 35 -34.008 -8.590 8.608 1.00 0.00 C ATOM 586 SG CYS A 35 -35.055 -9.481 7.458 1.00 0.00 S ATOM 0 H CYS A 35 -36.308 -7.744 9.054 1.00 0.00 H new ATOM 0 HA CYS A 35 -34.515 -9.295 10.623 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -33.799 -7.611 8.178 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -33.057 -9.120 8.671 1.00 0.00 H new ATOM 591 N ASN A 36 -32.356 -7.723 10.787 1.00 0.00 N ATOM 592 CA ASN A 36 -31.359 -6.818 11.393 1.00 0.00 C ATOM 593 C ASN A 36 -30.476 -6.252 10.293 1.00 0.00 C ATOM 594 O ASN A 36 -29.532 -5.533 10.548 1.00 0.00 O ATOM 595 CB ASN A 36 -30.491 -7.627 12.367 1.00 0.00 C ATOM 596 CG ASN A 36 -29.689 -6.666 13.248 1.00 0.00 C ATOM 597 OD1 ASN A 36 -28.589 -6.270 12.914 1.00 0.00 O ATOM 598 ND2 ASN A 36 -30.201 -6.267 14.381 1.00 0.00 N ATOM 0 H ASN A 36 -31.989 -8.621 10.470 1.00 0.00 H new ATOM 0 HA ASN A 36 -31.858 -6.006 11.922 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -31.119 -8.268 12.986 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -29.816 -8.281 11.814 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -29.679 -5.627 14.979 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -31.123 -6.595 14.668 1.00 0.00 H new ATOM 605 N PHE A 37 -30.813 -6.603 9.074 1.00 0.00 N ATOM 606 CA PHE A 37 -30.027 -6.114 7.920 1.00 0.00 C ATOM 607 C PHE A 37 -30.341 -4.657 7.646 1.00 0.00 C ATOM 608 O PHE A 37 -31.261 -4.103 8.215 1.00 0.00 O ATOM 609 CB PHE A 37 -30.413 -6.941 6.688 1.00 0.00 C ATOM 610 CG PHE A 37 -29.259 -6.916 5.685 1.00 0.00 C ATOM 611 CD1 PHE A 37 -28.152 -7.724 5.868 1.00 0.00 C ATOM 612 CD2 PHE A 37 -29.310 -6.086 4.581 1.00 0.00 C ATOM 613 CE1 PHE A 37 -27.112 -7.699 4.963 1.00 0.00 C ATOM 614 CE2 PHE A 37 -28.269 -6.063 3.675 1.00 0.00 C ATOM 615 CZ PHE A 37 -27.171 -6.870 3.867 1.00 0.00 C ATOM 0 H PHE A 37 -31.600 -7.207 8.839 1.00 0.00 H new ATOM 0 HA PHE A 37 -28.964 -6.212 8.139 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -30.636 -7.968 6.979 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -31.316 -6.536 6.232 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -28.102 -8.379 6.725 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -30.170 -5.451 4.426 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -26.250 -8.331 5.115 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -28.316 -5.411 2.815 1.00 0.00 H new ATOM 0 HZ PHE A 37 -26.357 -6.852 3.158 1.00 0.00 H new ATOM 625 N SER A 38 -29.580 -4.053 6.782 1.00 0.00 N ATOM 626 CA SER A 38 -29.841 -2.637 6.478 1.00 0.00 C ATOM 627 C SER A 38 -29.293 -2.261 5.111 1.00 0.00 C ATOM 628 O SER A 38 -28.546 -3.010 4.511 1.00 0.00 O ATOM 629 CB SER A 38 -29.152 -1.796 7.552 1.00 0.00 C ATOM 630 OG SER A 38 -29.727 -0.510 7.409 1.00 0.00 O ATOM 0 H SER A 38 -28.799 -4.478 6.282 1.00 0.00 H new ATOM 0 HA SER A 38 -30.916 -2.458 6.467 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.327 -2.202 8.548 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.072 -1.768 7.404 1.00 0.00 H new ATOM 0 HG SER A 38 -29.631 -0.014 8.249 1.00 0.00 H new ATOM 636 N PHE A 39 -29.684 -1.103 4.641 1.00 0.00 N ATOM 637 CA PHE A 39 -29.209 -0.645 3.317 1.00 0.00 C ATOM 638 C PHE A 39 -28.756 0.811 3.372 1.00 0.00 C ATOM 639 O PHE A 39 -29.086 1.536 4.288 1.00 0.00 O ATOM 640 CB PHE A 39 -30.383 -0.781 2.348 1.00 0.00 C ATOM 641 CG PHE A 39 -31.075 -2.121 2.615 1.00 0.00 C ATOM 642 CD1 PHE A 39 -31.929 -2.259 3.694 1.00 0.00 C ATOM 643 CD2 PHE A 39 -30.828 -3.220 1.811 1.00 0.00 C ATOM 644 CE1 PHE A 39 -32.524 -3.473 3.968 1.00 0.00 C ATOM 645 CE2 PHE A 39 -31.425 -4.436 2.087 1.00 0.00 C ATOM 646 CZ PHE A 39 -32.272 -4.559 3.167 1.00 0.00 C ATOM 0 H PHE A 39 -30.312 -0.460 5.124 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.356 -1.243 2.997 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -31.085 0.042 2.484 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -30.032 -0.734 1.317 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.132 -1.408 4.328 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.165 -3.127 0.963 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.189 -3.569 4.814 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -31.227 -5.290 1.456 1.00 0.00 H new ATOM 0 HZ PHE A 39 -32.737 -5.509 3.383 1.00 0.00 H new ATOM 656 N LYS A 40 -28.001 1.206 2.388 1.00 0.00 N ATOM 657 CA LYS A 40 -27.508 2.604 2.352 1.00 0.00 C ATOM 658 C LYS A 40 -28.519 3.535 1.695 1.00 0.00 C ATOM 659 O LYS A 40 -28.455 4.736 1.873 1.00 0.00 O ATOM 660 CB LYS A 40 -26.207 2.608 1.529 1.00 0.00 C ATOM 661 CG LYS A 40 -25.679 4.042 1.356 1.00 0.00 C ATOM 662 CD LYS A 40 -25.484 4.678 2.729 1.00 0.00 C ATOM 663 CE LYS A 40 -24.378 5.732 2.645 1.00 0.00 C ATOM 664 NZ LYS A 40 -23.060 5.086 2.377 1.00 0.00 N ATOM 0 H LYS A 40 -27.705 0.619 1.608 1.00 0.00 H new ATOM 0 HA LYS A 40 -27.345 2.960 3.369 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -25.455 1.995 2.026 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -26.388 2.161 0.551 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -24.735 4.031 0.811 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -26.381 4.631 0.766 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -26.414 5.136 3.066 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -25.221 3.915 3.462 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -24.607 6.446 1.854 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -24.331 6.294 3.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -22.305 5.636 2.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -23.063 4.119 2.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -22.892 5.052 1.351 1.00 0.00 H new ATOM 678 N THR A 41 -29.436 2.964 0.954 1.00 0.00 N ATOM 679 CA THR A 41 -30.461 3.802 0.274 1.00 0.00 C ATOM 680 C THR A 41 -31.870 3.409 0.686 1.00 0.00 C ATOM 681 O THR A 41 -32.111 2.303 1.129 1.00 0.00 O ATOM 682 CB THR A 41 -30.319 3.592 -1.233 1.00 0.00 C ATOM 683 OG1 THR A 41 -30.893 2.325 -1.488 1.00 0.00 O ATOM 684 CG2 THR A 41 -28.842 3.435 -1.624 1.00 0.00 C ATOM 0 H THR A 41 -29.516 1.960 0.793 1.00 0.00 H new ATOM 0 HA THR A 41 -30.303 4.843 0.554 1.00 0.00 H new ATOM 0 HB THR A 41 -30.769 4.428 -1.769 1.00 0.00 H new ATOM 0 HG1 THR A 41 -30.836 2.127 -2.446 1.00 0.00 H new ATOM 0 HG21 THR A 41 -28.765 3.287 -2.701 1.00 0.00 H new ATOM 0 HG22 THR A 41 -28.293 4.333 -1.341 1.00 0.00 H new ATOM 0 HG23 THR A 41 -28.419 2.573 -1.108 1.00 0.00 H new ATOM 692 N LYS A 42 -32.779 4.333 0.533 1.00 0.00 N ATOM 693 CA LYS A 42 -34.177 4.054 0.903 1.00 0.00 C ATOM 694 C LYS A 42 -34.843 3.176 -0.147 1.00 0.00 C ATOM 695 O LYS A 42 -35.856 2.557 0.106 1.00 0.00 O ATOM 696 CB LYS A 42 -34.933 5.389 0.986 1.00 0.00 C ATOM 697 CG LYS A 42 -36.362 5.133 1.470 1.00 0.00 C ATOM 698 CD LYS A 42 -37.336 5.412 0.321 1.00 0.00 C ATOM 699 CE LYS A 42 -38.769 5.162 0.801 1.00 0.00 C ATOM 700 NZ LYS A 42 -39.728 6.018 0.047 1.00 0.00 N ATOM 0 H LYS A 42 -32.604 5.268 0.166 1.00 0.00 H new ATOM 0 HA LYS A 42 -34.198 3.534 1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -34.422 6.068 1.669 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -34.949 5.872 0.009 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -36.465 4.102 1.809 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -36.591 5.773 2.322 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -37.229 6.442 -0.020 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -37.107 4.769 -0.529 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -39.026 4.111 0.666 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -38.844 5.374 1.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -40.695 5.836 0.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -39.491 7.020 0.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -39.668 5.796 -0.967 1.00 0.00 H new ATOM 714 N GLY A 43 -34.261 3.141 -1.316 1.00 0.00 N ATOM 715 CA GLY A 43 -34.848 2.306 -2.399 1.00 0.00 C ATOM 716 C GLY A 43 -34.694 0.824 -2.058 1.00 0.00 C ATOM 717 O GLY A 43 -35.668 0.112 -1.919 1.00 0.00 O ATOM 0 H GLY A 43 -33.413 3.650 -1.565 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -35.902 2.551 -2.527 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -34.353 2.523 -3.346 1.00 0.00 H new ATOM 721 N ASN A 44 -33.470 0.391 -1.930 1.00 0.00 N ATOM 722 CA ASN A 44 -33.232 -1.032 -1.601 1.00 0.00 C ATOM 723 C ASN A 44 -34.167 -1.489 -0.487 1.00 0.00 C ATOM 724 O ASN A 44 -34.575 -2.632 -0.444 1.00 0.00 O ATOM 725 CB ASN A 44 -31.780 -1.178 -1.126 1.00 0.00 C ATOM 726 CG ASN A 44 -30.842 -1.062 -2.329 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.146 -0.408 -3.307 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.692 -1.678 -2.297 1.00 0.00 N ATOM 0 H ASN A 44 -32.632 0.962 -2.039 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.418 -1.644 -2.484 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.546 -0.407 -0.392 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.641 -2.140 -0.633 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.054 -1.609 -3.090 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.431 -2.229 -1.479 1.00 0.00 H new ATOM 735 N LEU A 45 -34.485 -0.587 0.399 1.00 0.00 N ATOM 736 CA LEU A 45 -35.391 -0.953 1.514 1.00 0.00 C ATOM 737 C LEU A 45 -36.717 -1.457 0.957 1.00 0.00 C ATOM 738 O LEU A 45 -37.135 -2.561 1.246 1.00 0.00 O ATOM 739 CB LEU A 45 -35.636 0.320 2.363 1.00 0.00 C ATOM 740 CG LEU A 45 -36.301 -0.015 3.725 1.00 0.00 C ATOM 741 CD1 LEU A 45 -37.721 -0.583 3.502 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.429 -1.012 4.518 1.00 0.00 C ATOM 0 H LEU A 45 -34.158 0.379 0.397 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.946 -1.740 2.122 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -34.688 0.829 2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -36.271 1.010 1.808 1.00 0.00 H new ATOM 0 HG LEU A 45 -36.387 0.901 4.309 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -38.176 -0.814 4.465 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -38.330 0.155 2.980 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.660 -1.492 2.903 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.909 -1.237 5.471 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.314 -1.931 3.944 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.448 -0.573 4.700 1.00 0.00 H new ATOM 754 N THR A 46 -37.351 -0.641 0.162 1.00 0.00 N ATOM 755 CA THR A 46 -38.648 -1.057 -0.422 1.00 0.00 C ATOM 756 C THR A 46 -38.493 -2.362 -1.193 1.00 0.00 C ATOM 757 O THR A 46 -39.388 -3.182 -1.218 1.00 0.00 O ATOM 758 CB THR A 46 -39.115 0.033 -1.391 1.00 0.00 C ATOM 759 OG1 THR A 46 -39.269 1.195 -0.599 1.00 0.00 O ATOM 760 CG2 THR A 46 -40.527 -0.268 -1.914 1.00 0.00 C ATOM 0 H THR A 46 -37.027 0.289 -0.105 1.00 0.00 H new ATOM 0 HA THR A 46 -39.372 -1.203 0.380 1.00 0.00 H new ATOM 0 HB THR A 46 -38.412 0.117 -2.219 1.00 0.00 H new ATOM 0 HG1 THR A 46 -39.568 1.938 -1.163 1.00 0.00 H new ATOM 0 HG21 THR A 46 -40.837 0.520 -2.600 1.00 0.00 H new ATOM 0 HG22 THR A 46 -40.525 -1.224 -2.437 1.00 0.00 H new ATOM 0 HG23 THR A 46 -41.223 -0.314 -1.076 1.00 0.00 H new ATOM 768 N LYS A 47 -37.352 -2.531 -1.808 1.00 0.00 N ATOM 769 CA LYS A 47 -37.121 -3.776 -2.581 1.00 0.00 C ATOM 770 C LYS A 47 -37.064 -4.985 -1.653 1.00 0.00 C ATOM 771 O LYS A 47 -37.633 -6.019 -1.942 1.00 0.00 O ATOM 772 CB LYS A 47 -35.779 -3.651 -3.315 1.00 0.00 C ATOM 773 CG LYS A 47 -35.490 -4.958 -4.057 1.00 0.00 C ATOM 774 CD LYS A 47 -34.347 -4.731 -5.048 1.00 0.00 C ATOM 775 CE LYS A 47 -34.927 -4.580 -6.456 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.333 -5.907 -6.997 1.00 0.00 N ATOM 0 H LYS A 47 -36.580 -1.865 -1.806 1.00 0.00 H new ATOM 0 HA LYS A 47 -37.940 -3.915 -3.287 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.811 -2.819 -4.018 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -34.980 -3.437 -2.605 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -35.222 -5.741 -3.348 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.382 -5.296 -4.584 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -33.785 -3.838 -4.775 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -33.650 -5.568 -5.016 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.788 -3.912 -6.432 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -34.187 -4.123 -7.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.483 -5.832 -8.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -34.585 -6.604 -6.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -36.216 -6.213 -6.540 1.00 0.00 H new ATOM 790 N HIS A 48 -36.377 -4.834 -0.553 1.00 0.00 N ATOM 791 CA HIS A 48 -36.276 -5.968 0.400 1.00 0.00 C ATOM 792 C HIS A 48 -37.643 -6.300 0.987 1.00 0.00 C ATOM 793 O HIS A 48 -37.919 -7.434 1.322 1.00 0.00 O ATOM 794 CB HIS A 48 -35.329 -5.568 1.540 1.00 0.00 C ATOM 795 CG HIS A 48 -35.470 -6.570 2.687 1.00 0.00 C ATOM 796 ND1 HIS A 48 -35.099 -7.791 2.643 1.00 0.00 N ATOM 797 CD2 HIS A 48 -35.999 -6.396 3.962 1.00 0.00 C ATOM 798 CE1 HIS A 48 -35.341 -8.385 3.748 1.00 0.00 C ATOM 799 NE2 HIS A 48 -35.900 -7.564 4.605 1.00 0.00 N ATOM 0 H HIS A 48 -35.887 -3.983 -0.278 1.00 0.00 H new ATOM 0 HA HIS A 48 -35.898 -6.844 -0.128 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -34.299 -5.548 1.183 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -35.565 -4.563 1.889 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -34.666 -8.234 1.832 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -36.415 -5.482 4.360 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -35.116 -9.422 3.949 1.00 0.00 H new ATOM 807 N MET A 49 -38.476 -5.301 1.101 1.00 0.00 N ATOM 808 CA MET A 49 -39.827 -5.540 1.664 1.00 0.00 C ATOM 809 C MET A 49 -40.758 -6.113 0.601 1.00 0.00 C ATOM 810 O MET A 49 -41.550 -6.994 0.873 1.00 0.00 O ATOM 811 CB MET A 49 -40.397 -4.198 2.148 1.00 0.00 C ATOM 812 CG MET A 49 -39.760 -3.839 3.494 1.00 0.00 C ATOM 813 SD MET A 49 -40.256 -2.274 4.256 1.00 0.00 S ATOM 814 CE MET A 49 -39.402 -2.509 5.833 1.00 0.00 C ATOM 0 H MET A 49 -38.278 -4.338 0.830 1.00 0.00 H new ATOM 0 HA MET A 49 -39.751 -6.251 2.486 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.193 -3.417 1.415 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.480 -4.265 2.250 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.982 -4.642 4.197 1.00 0.00 H new ATOM 0 HG3 MET A 49 -38.678 -3.822 3.361 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.486 -1.602 6.431 1.00 0.00 H new ATOM 0 HE2 MET A 49 -39.855 -3.342 6.371 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.350 -2.726 5.648 1.00 0.00 H new ATOM 824 N LYS A 50 -40.643 -5.602 -0.595 1.00 0.00 N ATOM 825 CA LYS A 50 -41.512 -6.104 -1.688 1.00 0.00 C ATOM 826 C LYS A 50 -41.364 -7.613 -1.841 1.00 0.00 C ATOM 827 O LYS A 50 -42.100 -8.242 -2.575 1.00 0.00 O ATOM 828 CB LYS A 50 -41.077 -5.429 -2.998 1.00 0.00 C ATOM 829 CG LYS A 50 -42.223 -5.505 -4.007 1.00 0.00 C ATOM 830 CD LYS A 50 -41.811 -4.779 -5.289 1.00 0.00 C ATOM 831 CE LYS A 50 -42.834 -5.081 -6.386 1.00 0.00 C ATOM 832 NZ LYS A 50 -44.195 -4.650 -5.963 1.00 0.00 N ATOM 0 H LYS A 50 -39.989 -4.864 -0.858 1.00 0.00 H new ATOM 0 HA LYS A 50 -42.552 -5.875 -1.455 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.808 -4.389 -2.813 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.191 -5.922 -3.398 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.464 -6.546 -4.225 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.122 -5.051 -3.590 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.756 -3.705 -5.112 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -40.818 -5.102 -5.602 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -42.553 -4.567 -7.305 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -42.836 -6.149 -6.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -44.824 -4.623 -6.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -44.571 -5.323 -5.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -44.142 -3.703 -5.537 1.00 0.00 H new ATOM 846 N SER A 51 -40.412 -8.168 -1.141 1.00 0.00 N ATOM 847 CA SER A 51 -40.199 -9.633 -1.230 1.00 0.00 C ATOM 848 C SER A 51 -41.294 -10.384 -0.482 1.00 0.00 C ATOM 849 O SER A 51 -42.123 -9.785 0.174 1.00 0.00 O ATOM 850 CB SER A 51 -38.846 -9.962 -0.583 1.00 0.00 C ATOM 851 OG SER A 51 -38.603 -11.312 -0.952 1.00 0.00 O ATOM 0 H SER A 51 -39.778 -7.670 -0.516 1.00 0.00 H new ATOM 0 HA SER A 51 -40.220 -9.935 -2.277 1.00 0.00 H new ATOM 0 HB2 SER A 51 -38.059 -9.302 -0.947 1.00 0.00 H new ATOM 0 HB3 SER A 51 -38.884 -9.846 0.500 1.00 0.00 H new ATOM 0 HG SER A 51 -37.747 -11.605 -0.576 1.00 0.00 H new ATOM 857 N LYS A 52 -41.276 -11.684 -0.594 1.00 0.00 N ATOM 858 CA LYS A 52 -42.307 -12.491 0.103 1.00 0.00 C ATOM 859 C LYS A 52 -41.795 -12.969 1.457 1.00 0.00 C ATOM 860 O LYS A 52 -42.323 -13.901 2.030 1.00 0.00 O ATOM 861 CB LYS A 52 -42.635 -13.717 -0.765 1.00 0.00 C ATOM 862 CG LYS A 52 -41.358 -14.203 -1.461 1.00 0.00 C ATOM 863 CD LYS A 52 -41.241 -13.538 -2.838 1.00 0.00 C ATOM 864 CE LYS A 52 -41.989 -14.385 -3.871 1.00 0.00 C ATOM 865 NZ LYS A 52 -42.079 -13.662 -5.170 1.00 0.00 N ATOM 0 H LYS A 52 -40.595 -12.216 -1.135 1.00 0.00 H new ATOM 0 HA LYS A 52 -43.193 -11.877 0.262 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -43.051 -14.513 -0.148 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -43.391 -13.460 -1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -40.486 -13.962 -0.854 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -41.381 -15.287 -1.570 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -41.657 -12.531 -2.805 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -40.193 -13.441 -3.120 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -41.475 -15.336 -4.012 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -42.990 -14.615 -3.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -42.589 -14.250 -5.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -42.589 -12.766 -5.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -41.121 -13.465 -5.524 1.00 0.00 H new ATOM 879 N ALA A 53 -40.770 -12.320 1.943 1.00 0.00 N ATOM 880 CA ALA A 53 -40.209 -12.722 3.258 1.00 0.00 C ATOM 881 C ALA A 53 -41.182 -12.398 4.388 1.00 0.00 C ATOM 882 O ALA A 53 -41.834 -13.276 4.917 1.00 0.00 O ATOM 883 CB ALA A 53 -38.906 -11.940 3.487 1.00 0.00 C ATOM 0 H ALA A 53 -40.303 -11.536 1.488 1.00 0.00 H new ATOM 0 HA ALA A 53 -40.027 -13.797 3.254 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -38.477 -12.221 4.449 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -38.198 -12.173 2.692 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -39.118 -10.871 3.483 1.00 0.00 H new ATOM 889 N HIS A 54 -41.260 -11.140 4.737 1.00 0.00 N ATOM 890 CA HIS A 54 -42.180 -10.737 5.826 1.00 0.00 C ATOM 891 C HIS A 54 -42.820 -9.388 5.541 1.00 0.00 C ATOM 892 O HIS A 54 -42.329 -8.360 5.960 1.00 0.00 O ATOM 893 CB HIS A 54 -41.379 -10.641 7.125 1.00 0.00 C ATOM 894 CG HIS A 54 -39.924 -10.285 6.815 1.00 0.00 C ATOM 895 ND1 HIS A 54 -39.022 -11.135 6.506 1.00 0.00 N ATOM 896 CD2 HIS A 54 -39.265 -9.057 6.859 1.00 0.00 C ATOM 897 CE1 HIS A 54 -37.889 -10.571 6.364 1.00 0.00 C ATOM 898 NE2 HIS A 54 -37.978 -9.283 6.568 1.00 0.00 N ATOM 0 H HIS A 54 -40.726 -10.381 4.313 1.00 0.00 H new ATOM 0 HA HIS A 54 -42.973 -11.480 5.906 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -41.816 -9.885 7.777 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -41.424 -11.589 7.661 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -39.187 -12.135 6.388 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -39.711 -8.100 7.086 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -36.976 -11.088 6.109 1.00 0.00 H new ATOM 906 N SER A 55 -43.909 -9.422 4.830 1.00 0.00 N ATOM 907 CA SER A 55 -44.609 -8.156 4.501 1.00 0.00 C ATOM 908 C SER A 55 -46.118 -8.376 4.446 1.00 0.00 C ATOM 909 O SER A 55 -46.888 -7.496 4.774 1.00 0.00 O ATOM 910 CB SER A 55 -44.127 -7.676 3.125 1.00 0.00 C ATOM 911 OG SER A 55 -44.170 -8.842 2.316 1.00 0.00 O ATOM 0 H SER A 55 -44.343 -10.270 4.464 1.00 0.00 H new ATOM 0 HA SER A 55 -44.389 -7.415 5.270 1.00 0.00 H new ATOM 0 HB2 SER A 55 -44.772 -6.892 2.728 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.119 -7.264 3.177 1.00 0.00 H new ATOM 0 HG SER A 55 -43.382 -8.865 1.734 1.00 0.00 H new ATOM 917 N LYS A 56 -46.512 -9.550 4.029 1.00 0.00 N ATOM 918 CA LYS A 56 -47.963 -9.848 3.945 1.00 0.00 C ATOM 919 C LYS A 56 -48.608 -9.794 5.326 1.00 0.00 C ATOM 920 O LYS A 56 -49.281 -8.840 5.663 1.00 0.00 O ATOM 921 CB LYS A 56 -48.133 -11.264 3.375 1.00 0.00 C ATOM 922 CG LYS A 56 -47.448 -11.340 2.007 1.00 0.00 C ATOM 923 CD LYS A 56 -47.599 -12.756 1.441 1.00 0.00 C ATOM 924 CE LYS A 56 -46.411 -13.059 0.523 1.00 0.00 C ATOM 925 NZ LYS A 56 -46.638 -14.328 -0.222 1.00 0.00 N ATOM 0 H LYS A 56 -45.892 -10.309 3.745 1.00 0.00 H new ATOM 0 HA LYS A 56 -48.443 -9.107 3.306 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -47.698 -11.997 4.054 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -49.191 -11.506 3.279 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -47.891 -10.615 1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -46.393 -11.085 2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -47.642 -13.483 2.252 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -48.534 -12.842 0.887 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -46.268 -12.238 -0.180 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -45.498 -13.135 1.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -45.823 -14.518 -0.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -46.752 -15.111 0.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -47.498 -14.242 -0.800 1.00 0.00 H new ATOM 939 N LYS A 57 -48.389 -10.820 6.100 1.00 0.00 N ATOM 940 CA LYS A 57 -48.978 -10.848 7.457 1.00 0.00 C ATOM 941 C LYS A 57 -48.591 -9.600 8.244 1.00 0.00 C ATOM 942 O LYS A 57 -49.503 -9.001 8.789 1.00 0.00 O ATOM 943 CB LYS A 57 -48.437 -12.083 8.193 1.00 0.00 C ATOM 944 CG LYS A 57 -48.964 -13.347 7.507 1.00 0.00 C ATOM 945 CD LYS A 57 -50.302 -13.743 8.136 1.00 0.00 C ATOM 946 CE LYS A 57 -50.833 -15.002 7.445 1.00 0.00 C ATOM 947 NZ LYS A 57 -50.264 -16.224 8.079 1.00 0.00 N ATOM 948 OXT LYS A 57 -47.406 -9.314 8.255 1.00 0.00 O ATOM 0 H LYS A 57 -47.829 -11.635 5.848 1.00 0.00 H new ATOM 0 HA LYS A 57 -50.064 -10.884 7.373 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.347 -12.078 8.185 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -48.748 -12.065 9.237 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -49.089 -13.170 6.439 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -48.245 -14.159 7.613 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -50.175 -13.926 9.203 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -51.020 -12.929 8.035 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -51.921 -15.026 7.506 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -50.574 -14.980 6.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -50.634 -17.069 7.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -49.227 -16.206 7.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -50.533 -16.251 9.083 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.297 -4.262 -2.790 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -36.479 -7.972 6.475 1.00 0.00 ZN