USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=24 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 33 THR OG1 : rot 180:sc=9.75e-05 USER MOD Set 1.2: A 49 MET CE :methyl 180:sc= -0.019 (180deg=-0.019) USER MOD Set 2.1: A 31 HIS :FLIP no HD1:sc= -6.75! C(o=-13!,f=-11!) USER MOD Set 2.2: A 38 SER OG : rot -180:sc= -3.92! USER MOD Set 3.1: A 18 LYS NZ :NH3+ 179:sc= -3.01 (180deg=-2.92) USER MOD Set 3.2: A 19 LYS NZ :NH3+ 147:sc= -0.161 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 171:sc= -0.144 (180deg=-0.251) 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+ 175:sc= 0 (180deg=-0.0385) USER MOD Single : A 15 SER OG : rot 180:sc= -0.489 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0163 USER MOD Single : A 25 THR OG1 : rot -113:sc= -0.101 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= -0.817 K(o=-0.82,f=-1.4) USER MOD Single : A 40 LYS NZ :NH3+ 165:sc=-0.00353 (180deg=-0.272) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.00118 USER MOD Single : A 42 LYS NZ :NH3+ -175:sc= -1.82 (180deg=-2.16) USER MOD Single : A 44 ASN : amide:sc= -0.0524 K(o=-0.052,f=-1.4!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.00278 USER MOD Single : A 47 LYS NZ :NH3+ -164:sc= -0.0981 (180deg=-0.695) USER MOD Single : A 50 LYS NZ :NH3+ 160:sc= -0.0407 (180deg=-0.448) USER MOD Single : A 51 SER OG : rot 180:sc= -0.367 USER MOD Single : A 52 LYS NZ :NH3+ 161:sc= -0.118 (180deg=-0.688) USER MOD Single : A 55 SER OG : rot 120:sc=-0.00428 USER MOD Single : A 56 LYS NZ :NH3+ -158:sc= -0.122 (180deg=-0.811) USER MOD Single : A 57 LYS NZ :NH3+ 152:sc= -0.121 (180deg=-0.912) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.750 -3.115 -11.815 1.00 0.00 N ATOM 2 CA LYS A 1 -9.786 -3.979 -10.610 1.00 0.00 C ATOM 3 C LYS A 1 -10.763 -3.409 -9.590 1.00 0.00 C ATOM 4 O LYS A 1 -10.764 -3.803 -8.441 1.00 0.00 O ATOM 5 CB LYS A 1 -8.392 -4.039 -9.968 1.00 0.00 C ATOM 6 CG LYS A 1 -7.943 -5.498 -9.878 1.00 0.00 C ATOM 7 CD LYS A 1 -6.652 -5.575 -9.061 1.00 0.00 C ATOM 8 CE LYS A 1 -5.982 -6.926 -9.313 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.012 -7.239 -8.226 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.976 -3.421 -12.439 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.654 -3.190 -12.323 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.594 -2.127 -11.529 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.102 -4.978 -10.910 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.681 -3.463 -10.560 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.416 -3.591 -8.974 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.720 -6.102 -9.411 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.781 -5.904 -10.877 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.980 -4.764 -9.341 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.871 -5.455 -8.000 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.739 -7.709 -9.370 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.468 -6.910 -10.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.566 -8.160 -8.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.280 -6.501 -8.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.512 -7.275 -7.315 1.00 0.00 H new ATOM 25 N TYR A 2 -11.579 -2.492 -10.030 1.00 0.00 N ATOM 26 CA TYR A 2 -12.562 -1.886 -9.101 1.00 0.00 C ATOM 27 C TYR A 2 -13.893 -2.622 -9.165 1.00 0.00 C ATOM 28 O TYR A 2 -14.943 -2.009 -9.258 1.00 0.00 O ATOM 29 CB TYR A 2 -12.789 -0.432 -9.518 1.00 0.00 C ATOM 30 CG TYR A 2 -11.465 0.333 -9.460 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.968 0.784 -8.254 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.754 0.590 -10.614 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.777 1.483 -8.204 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.564 1.288 -10.565 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.067 1.741 -9.359 1.00 0.00 C ATOM 36 OH TYR A 2 -7.879 2.441 -9.310 1.00 0.00 O ATOM 0 H TYR A 2 -11.605 -2.140 -10.987 1.00 0.00 H new ATOM 0 HA TYR A 2 -12.174 -1.949 -8.084 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.199 -0.393 -10.527 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.520 0.036 -8.858 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.514 0.589 -7.343 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.132 0.242 -11.564 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.399 1.830 -7.254 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.018 1.481 -11.476 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.514 2.530 -10.215 1.00 0.00 H new ATOM 46 N ILE A 3 -13.820 -3.927 -9.121 1.00 0.00 N ATOM 47 CA ILE A 3 -15.058 -4.745 -9.176 1.00 0.00 C ATOM 48 C ILE A 3 -15.352 -5.363 -7.812 1.00 0.00 C ATOM 49 O ILE A 3 -14.716 -6.321 -7.422 1.00 0.00 O ATOM 50 CB ILE A 3 -14.836 -5.873 -10.185 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.064 -5.348 -11.391 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.204 -6.376 -10.666 1.00 0.00 C ATOM 53 CD1 ILE A 3 -14.000 -6.443 -12.459 1.00 0.00 C ATOM 0 H ILE A 3 -12.952 -4.458 -9.049 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.898 -4.113 -9.466 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.271 -6.676 -9.712 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.552 -4.459 -11.792 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.058 -5.053 -11.094 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -16.063 -7.181 -11.387 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.775 -6.747 -9.815 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.747 -5.557 -11.138 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.449 -6.075 -13.325 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.494 -7.319 -12.052 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -15.011 -6.716 -12.761 1.00 0.00 H new ATOM 65 N CYS A 4 -16.311 -4.813 -7.101 1.00 0.00 N ATOM 66 CA CYS A 4 -16.621 -5.391 -5.768 1.00 0.00 C ATOM 67 C CYS A 4 -16.889 -6.883 -5.881 1.00 0.00 C ATOM 68 O CYS A 4 -17.857 -7.303 -6.483 1.00 0.00 O ATOM 69 CB CYS A 4 -17.865 -4.717 -5.177 1.00 0.00 C ATOM 70 SG CYS A 4 -18.648 -5.568 -3.786 1.00 0.00 S ATOM 0 H CYS A 4 -16.875 -4.011 -7.382 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.761 -5.222 -5.121 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.590 -3.713 -4.854 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.604 -4.605 -5.970 1.00 0.00 H new ATOM 75 N GLU A 5 -16.031 -7.653 -5.288 1.00 0.00 N ATOM 76 CA GLU A 5 -16.202 -9.126 -5.339 1.00 0.00 C ATOM 77 C GLU A 5 -17.564 -9.564 -4.794 1.00 0.00 C ATOM 78 O GLU A 5 -18.048 -10.628 -5.126 1.00 0.00 O ATOM 79 CB GLU A 5 -15.103 -9.767 -4.479 1.00 0.00 C ATOM 80 CG GLU A 5 -13.742 -9.515 -5.131 1.00 0.00 C ATOM 81 CD GLU A 5 -13.650 -10.310 -6.436 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.266 -11.464 -6.340 1.00 0.00 O ATOM 83 OE2 GLU A 5 -13.972 -9.719 -7.453 1.00 0.00 O ATOM 0 H GLU A 5 -15.216 -7.327 -4.768 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.138 -9.443 -6.380 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.121 -9.348 -3.473 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.280 -10.838 -4.381 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.613 -8.451 -5.330 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.941 -9.812 -4.454 1.00 0.00 H new ATOM 90 N GLU A 6 -18.161 -8.745 -3.969 1.00 0.00 N ATOM 91 CA GLU A 6 -19.476 -9.117 -3.409 1.00 0.00 C ATOM 92 C GLU A 6 -20.603 -8.800 -4.386 1.00 0.00 C ATOM 93 O GLU A 6 -21.252 -9.692 -4.898 1.00 0.00 O ATOM 94 CB GLU A 6 -19.694 -8.316 -2.117 1.00 0.00 C ATOM 95 CG GLU A 6 -20.694 -9.057 -1.228 1.00 0.00 C ATOM 96 CD GLU A 6 -20.852 -8.301 0.092 1.00 0.00 C ATOM 97 OE1 GLU A 6 -19.951 -8.434 0.902 1.00 0.00 O ATOM 98 OE2 GLU A 6 -21.866 -7.635 0.215 1.00 0.00 O ATOM 0 H GLU A 6 -17.792 -7.844 -3.666 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.486 -10.189 -3.214 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.748 -8.187 -1.591 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.067 -7.319 -2.352 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.657 -9.137 -1.732 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.348 -10.073 -1.039 1.00 0.00 H new ATOM 105 N CYS A 7 -20.817 -7.538 -4.630 1.00 0.00 N ATOM 106 CA CYS A 7 -21.897 -7.154 -5.571 1.00 0.00 C ATOM 107 C CYS A 7 -21.431 -7.297 -7.007 1.00 0.00 C ATOM 108 O CYS A 7 -22.059 -7.963 -7.807 1.00 0.00 O ATOM 109 CB CYS A 7 -22.258 -5.683 -5.344 1.00 0.00 C ATOM 110 SG CYS A 7 -22.417 -5.115 -3.656 1.00 0.00 S ATOM 0 H CYS A 7 -20.294 -6.764 -4.221 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.754 -7.804 -5.395 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.499 -5.072 -5.833 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.201 -5.487 -5.854 1.00 0.00 H new ATOM 115 N GLY A 8 -20.328 -6.658 -7.302 1.00 0.00 N ATOM 116 CA GLY A 8 -19.773 -6.721 -8.679 1.00 0.00 C ATOM 117 C GLY A 8 -19.827 -5.334 -9.321 1.00 0.00 C ATOM 118 O GLY A 8 -19.700 -5.196 -10.521 1.00 0.00 O ATOM 0 H GLY A 8 -19.789 -6.095 -6.644 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.744 -7.079 -8.651 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.342 -7.432 -9.278 1.00 0.00 H new ATOM 122 N ILE A 9 -20.014 -4.326 -8.501 1.00 0.00 N ATOM 123 CA ILE A 9 -20.080 -2.952 -9.047 1.00 0.00 C ATOM 124 C ILE A 9 -18.792 -2.602 -9.786 1.00 0.00 C ATOM 125 O ILE A 9 -17.713 -2.730 -9.247 1.00 0.00 O ATOM 126 CB ILE A 9 -20.295 -1.963 -7.890 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.843 -0.654 -8.442 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.948 -1.670 -7.197 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.362 -0.630 -8.265 1.00 0.00 C ATOM 0 H ILE A 9 -20.122 -4.403 -7.490 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.909 -2.890 -9.752 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.995 -2.398 -7.176 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.391 0.191 -7.923 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.586 -0.554 -9.497 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.105 -0.969 -6.378 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.531 -2.598 -6.805 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.255 -1.236 -7.918 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.759 0.305 -8.659 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.804 -1.468 -8.804 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.606 -0.711 -7.206 1.00 0.00 H new ATOM 141 N ARG A 10 -18.934 -2.171 -11.013 1.00 0.00 N ATOM 142 CA ARG A 10 -17.733 -1.807 -11.809 1.00 0.00 C ATOM 143 C ARG A 10 -17.549 -0.294 -11.866 1.00 0.00 C ATOM 144 O ARG A 10 -18.158 0.373 -12.680 1.00 0.00 O ATOM 145 CB ARG A 10 -17.934 -2.333 -13.239 1.00 0.00 C ATOM 146 CG ARG A 10 -16.635 -2.158 -14.033 1.00 0.00 C ATOM 147 CD ARG A 10 -16.669 -3.072 -15.259 1.00 0.00 C ATOM 148 NE ARG A 10 -15.665 -2.589 -16.248 1.00 0.00 N ATOM 149 CZ ARG A 10 -14.495 -3.163 -16.304 1.00 0.00 C ATOM 150 NH1 ARG A 10 -13.723 -3.123 -15.252 1.00 0.00 N ATOM 151 NH2 ARG A 10 -14.136 -3.757 -17.408 1.00 0.00 N ATOM 0 H ARG A 10 -19.827 -2.057 -11.493 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.850 -2.244 -11.343 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.219 -3.385 -13.215 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.746 -1.793 -13.726 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.521 -1.119 -14.342 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.776 -2.401 -13.407 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.449 -4.100 -14.969 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.665 -3.072 -15.702 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.890 -1.817 -16.875 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -14.038 -2.649 -14.406 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.805 -3.566 -15.276 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.766 -3.768 -18.210 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.225 -4.211 -17.470 1.00 0.00 H new HETATM 165 N ABA A 11 -16.708 0.217 -10.999 1.00 0.00 N HETATM 166 CA ABA A 11 -16.466 1.688 -10.982 1.00 0.00 C HETATM 167 C ABA A 11 -15.090 2.014 -11.548 1.00 0.00 C HETATM 168 O ABA A 11 -14.079 1.722 -10.943 1.00 0.00 O HETATM 169 CB ABA A 11 -16.531 2.172 -9.534 1.00 0.00 C HETATM 170 CG ABA A 11 -17.966 2.037 -9.024 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.273 0.993 -9.075 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.630 2.641 -9.642 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.019 2.381 -7.991 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -16.205 3.210 -9.470 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -15.854 1.587 -8.911 1.00 0.00 H new HETATM 0 HA ABA A 11 -17.222 2.181 -11.593 1.00 0.00 H new ATOM 178 N LYS A 12 -15.081 2.623 -12.697 1.00 0.00 N ATOM 179 CA LYS A 12 -13.795 2.983 -13.333 1.00 0.00 C ATOM 180 C LYS A 12 -13.003 3.996 -12.502 1.00 0.00 C ATOM 181 O LYS A 12 -12.024 4.541 -12.976 1.00 0.00 O ATOM 182 CB LYS A 12 -14.100 3.604 -14.701 1.00 0.00 C ATOM 183 CG LYS A 12 -14.598 2.506 -15.649 1.00 0.00 C ATOM 184 CD LYS A 12 -14.982 3.129 -16.999 1.00 0.00 C ATOM 185 CE LYS A 12 -16.170 4.082 -16.813 1.00 0.00 C ATOM 186 NZ LYS A 12 -17.065 4.037 -18.004 1.00 0.00 N ATOM 0 H LYS A 12 -15.914 2.887 -13.223 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.191 2.080 -13.421 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.854 4.385 -14.600 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.206 4.075 -15.108 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.822 1.754 -15.791 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.458 1.998 -15.213 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.132 3.670 -17.415 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -15.241 2.345 -17.711 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -16.729 3.805 -15.919 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.808 5.099 -16.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -17.864 4.687 -17.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -16.532 4.323 -18.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -17.425 3.070 -18.132 1.00 0.00 H new ATOM 200 N LYS A 13 -13.434 4.236 -11.282 1.00 0.00 N ATOM 201 CA LYS A 13 -12.699 5.216 -10.430 1.00 0.00 C ATOM 202 C LYS A 13 -12.637 4.749 -8.951 1.00 0.00 C ATOM 203 O LYS A 13 -13.518 4.049 -8.494 1.00 0.00 O ATOM 204 CB LYS A 13 -13.464 6.545 -10.486 1.00 0.00 C ATOM 205 CG LYS A 13 -13.104 7.279 -11.781 1.00 0.00 C ATOM 206 CD LYS A 13 -13.931 8.564 -11.876 1.00 0.00 C ATOM 207 CE LYS A 13 -13.384 9.433 -13.012 1.00 0.00 C ATOM 208 NZ LYS A 13 -13.639 8.788 -14.332 1.00 0.00 N ATOM 0 H LYS A 13 -14.249 3.801 -10.850 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.679 5.314 -10.800 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.538 6.362 -10.444 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.211 7.161 -9.623 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.040 7.515 -11.796 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.301 6.641 -12.642 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.978 8.324 -12.058 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.888 9.109 -10.933 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.854 10.416 -12.984 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.313 9.587 -12.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.339 9.428 -15.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.102 7.900 -14.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.655 8.586 -14.429 1.00 0.00 H new ATOM 222 N PRO A 14 -11.583 5.152 -8.220 1.00 0.00 N ATOM 223 CA PRO A 14 -11.436 4.763 -6.807 1.00 0.00 C ATOM 224 C PRO A 14 -12.535 5.374 -5.947 1.00 0.00 C ATOM 225 O PRO A 14 -13.400 4.674 -5.473 1.00 0.00 O ATOM 226 CB PRO A 14 -10.079 5.352 -6.373 1.00 0.00 C ATOM 227 CG PRO A 14 -9.588 6.274 -7.523 1.00 0.00 C ATOM 228 CD PRO A 14 -10.485 5.998 -8.740 1.00 0.00 C ATOM 0 HA PRO A 14 -11.497 3.681 -6.690 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.183 5.916 -5.446 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.358 4.557 -6.183 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.650 7.322 -7.229 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.544 6.070 -7.760 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.868 6.925 -9.166 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.933 5.488 -9.530 1.00 0.00 H new ATOM 236 N SER A 15 -12.464 6.678 -5.762 1.00 0.00 N ATOM 237 CA SER A 15 -13.492 7.380 -4.933 1.00 0.00 C ATOM 238 C SER A 15 -14.847 6.700 -5.047 1.00 0.00 C ATOM 239 O SER A 15 -15.568 6.577 -4.077 1.00 0.00 O ATOM 240 CB SER A 15 -13.618 8.824 -5.441 1.00 0.00 C ATOM 241 OG SER A 15 -14.284 8.697 -6.689 1.00 0.00 O ATOM 0 H SER A 15 -11.738 7.280 -6.151 1.00 0.00 H new ATOM 0 HA SER A 15 -13.181 7.354 -3.889 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.187 9.442 -4.747 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.641 9.292 -5.557 1.00 0.00 H new ATOM 0 HG SER A 15 -14.408 9.585 -7.086 1.00 0.00 H new ATOM 247 N MET A 16 -15.168 6.265 -6.232 1.00 0.00 N ATOM 248 CA MET A 16 -16.466 5.591 -6.423 1.00 0.00 C ATOM 249 C MET A 16 -16.440 4.218 -5.757 1.00 0.00 C ATOM 250 O MET A 16 -17.288 3.908 -4.944 1.00 0.00 O ATOM 251 CB MET A 16 -16.705 5.430 -7.926 1.00 0.00 C ATOM 252 CG MET A 16 -17.236 6.750 -8.490 1.00 0.00 C ATOM 253 SD MET A 16 -17.137 6.990 -10.281 1.00 0.00 S ATOM 254 CE MET A 16 -18.536 5.934 -10.730 1.00 0.00 C ATOM 0 H MET A 16 -14.588 6.349 -7.067 1.00 0.00 H new ATOM 0 HA MET A 16 -17.265 6.182 -5.974 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.778 5.152 -8.427 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.419 4.627 -8.110 1.00 0.00 H new ATOM 0 HG2 MET A 16 -18.281 6.847 -8.194 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.692 7.564 -8.010 1.00 0.00 H new ATOM 0 HE1 MET A 16 -18.660 5.935 -11.813 1.00 0.00 H new ATOM 0 HE2 MET A 16 -18.348 4.916 -10.387 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.444 6.313 -10.261 1.00 0.00 H new ATOM 264 N LEU A 17 -15.464 3.415 -6.109 1.00 0.00 N ATOM 265 CA LEU A 17 -15.383 2.069 -5.493 1.00 0.00 C ATOM 266 C LEU A 17 -15.056 2.234 -4.012 1.00 0.00 C ATOM 267 O LEU A 17 -15.776 1.770 -3.154 1.00 0.00 O ATOM 268 CB LEU A 17 -14.243 1.286 -6.180 1.00 0.00 C ATOM 269 CG LEU A 17 -14.376 -0.251 -5.942 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.440 -0.561 -4.440 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.635 -0.812 -6.638 1.00 0.00 C ATOM 0 H LEU A 17 -14.734 3.636 -6.786 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.326 1.534 -5.609 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.254 1.491 -7.250 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.282 1.632 -5.799 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.495 -0.730 -6.370 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.533 -1.637 -4.294 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.530 -0.206 -3.956 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.303 -0.060 -4.002 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.704 -1.885 -6.456 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.521 -0.319 -6.239 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.570 -0.629 -7.711 1.00 0.00 H new ATOM 283 N LYS A 18 -13.965 2.909 -3.755 1.00 0.00 N ATOM 284 CA LYS A 18 -13.540 3.140 -2.351 1.00 0.00 C ATOM 285 C LYS A 18 -14.746 3.371 -1.436 1.00 0.00 C ATOM 286 O LYS A 18 -14.854 2.777 -0.384 1.00 0.00 O ATOM 287 CB LYS A 18 -12.651 4.392 -2.329 1.00 0.00 C ATOM 288 CG LYS A 18 -12.360 4.777 -0.878 1.00 0.00 C ATOM 289 CD LYS A 18 -10.921 5.291 -0.768 1.00 0.00 C ATOM 290 CE LYS A 18 -10.734 6.504 -1.692 1.00 0.00 C ATOM 291 NZ LYS A 18 -11.970 7.337 -1.731 1.00 0.00 N ATOM 0 H LYS A 18 -13.351 3.310 -4.464 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.004 2.262 -1.990 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.719 4.200 -2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.148 5.215 -2.843 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.059 5.545 -0.547 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.501 3.915 -0.226 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.702 5.569 0.263 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.221 4.502 -1.041 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.895 7.106 -1.343 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.487 6.165 -2.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.815 8.160 -2.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.759 6.770 -2.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.199 7.663 -0.770 1.00 0.00 H new ATOM 305 N LYS A 19 -15.634 4.228 -1.851 1.00 0.00 N ATOM 306 CA LYS A 19 -16.818 4.486 -1.008 1.00 0.00 C ATOM 307 C LYS A 19 -17.760 3.288 -1.038 1.00 0.00 C ATOM 308 O LYS A 19 -18.333 2.915 -0.031 1.00 0.00 O ATOM 309 CB LYS A 19 -17.567 5.712 -1.566 1.00 0.00 C ATOM 310 CG LYS A 19 -17.267 6.945 -0.703 1.00 0.00 C ATOM 311 CD LYS A 19 -15.798 7.332 -0.874 1.00 0.00 C ATOM 312 CE LYS A 19 -15.478 8.510 0.052 1.00 0.00 C ATOM 313 NZ LYS A 19 -14.126 9.060 -0.251 1.00 0.00 N ATOM 0 H LYS A 19 -15.588 4.751 -2.725 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.493 4.664 0.017 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.264 5.896 -2.597 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.640 5.519 -1.579 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.911 7.774 -0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.480 6.731 0.344 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.156 6.483 -0.638 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.599 7.604 -1.911 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.230 9.290 -0.069 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.520 8.185 1.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.123 10.086 -0.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.421 8.606 0.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.890 8.872 -1.246 1.00 0.00 H new ATOM 327 N HIS A 20 -17.888 2.694 -2.192 1.00 0.00 N ATOM 328 CA HIS A 20 -18.785 1.525 -2.308 1.00 0.00 C ATOM 329 C HIS A 20 -18.368 0.431 -1.342 1.00 0.00 C ATOM 330 O HIS A 20 -19.184 -0.096 -0.613 1.00 0.00 O ATOM 331 CB HIS A 20 -18.695 0.966 -3.737 1.00 0.00 C ATOM 332 CG HIS A 20 -19.491 -0.320 -3.822 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.580 -0.480 -4.466 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.225 -1.538 -3.238 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.013 -1.675 -4.333 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.203 -2.374 -3.570 1.00 0.00 N ATOM 0 H HIS A 20 -17.411 2.969 -3.051 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.802 1.842 -2.076 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.082 1.694 -4.450 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.654 0.781 -4.003 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.042 0.247 -5.013 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.372 -1.773 -2.619 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.917 -2.057 -4.784 1.00 0.00 H new ATOM 344 N ILE A 21 -17.103 0.101 -1.347 1.00 0.00 N ATOM 345 CA ILE A 21 -16.652 -0.964 -0.422 1.00 0.00 C ATOM 346 C ILE A 21 -16.888 -0.561 1.026 1.00 0.00 C ATOM 347 O ILE A 21 -17.136 -1.399 1.872 1.00 0.00 O ATOM 348 CB ILE A 21 -15.158 -1.264 -0.655 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.879 -2.727 -0.323 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.298 -0.396 0.281 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.168 -3.603 -1.547 1.00 0.00 C ATOM 0 H ILE A 21 -16.382 0.515 -1.939 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.233 -1.864 -0.623 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.915 -1.051 -1.696 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.840 -2.848 -0.015 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.499 -3.043 0.516 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.243 -0.613 0.111 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.489 0.658 0.078 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.552 -0.617 1.318 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.967 -4.646 -1.303 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.214 -3.493 -1.835 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.529 -3.294 -2.375 1.00 0.00 H new ATOM 363 N ARG A 22 -16.822 0.716 1.295 1.00 0.00 N ATOM 364 CA ARG A 22 -17.046 1.166 2.687 1.00 0.00 C ATOM 365 C ARG A 22 -18.506 0.992 3.067 1.00 0.00 C ATOM 366 O ARG A 22 -18.840 0.908 4.225 1.00 0.00 O ATOM 367 CB ARG A 22 -16.677 2.653 2.785 1.00 0.00 C ATOM 368 CG ARG A 22 -15.155 2.787 2.830 1.00 0.00 C ATOM 369 CD ARG A 22 -14.784 4.268 2.924 1.00 0.00 C ATOM 370 NE ARG A 22 -15.002 4.733 4.322 1.00 0.00 N ATOM 371 CZ ARG A 22 -14.370 5.790 4.751 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.066 5.770 4.797 1.00 0.00 N ATOM 373 NH2 ARG A 22 -15.063 6.832 5.119 1.00 0.00 N ATOM 0 H ARG A 22 -16.625 1.453 0.618 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.431 0.572 3.363 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.078 3.197 1.930 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.120 3.093 3.679 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.755 2.244 3.687 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.712 2.345 1.938 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.743 4.415 2.636 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.391 4.853 2.233 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.640 4.229 4.938 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.558 4.937 4.500 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.555 6.588 5.130 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -16.082 6.811 5.068 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.586 7.668 5.457 1.00 0.00 H new ATOM 387 N THR A 23 -19.355 0.933 2.082 1.00 0.00 N ATOM 388 CA THR A 23 -20.797 0.764 2.385 1.00 0.00 C ATOM 389 C THR A 23 -21.068 -0.612 2.998 1.00 0.00 C ATOM 390 O THR A 23 -22.012 -0.782 3.742 1.00 0.00 O ATOM 391 CB THR A 23 -21.587 0.895 1.070 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.990 1.978 0.387 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.045 1.354 1.313 1.00 0.00 C ATOM 0 H THR A 23 -19.115 0.994 1.092 1.00 0.00 H new ATOM 0 HA THR A 23 -21.104 1.526 3.101 1.00 0.00 H new ATOM 0 HB THR A 23 -21.581 -0.064 0.552 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.447 2.117 -0.468 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.565 1.433 0.359 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.555 0.627 1.945 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.043 2.326 1.807 1.00 0.00 H new ATOM 401 N HIS A 24 -20.234 -1.573 2.677 1.00 0.00 N ATOM 402 CA HIS A 24 -20.446 -2.936 3.244 1.00 0.00 C ATOM 403 C HIS A 24 -20.051 -2.964 4.715 1.00 0.00 C ATOM 404 O HIS A 24 -19.836 -4.016 5.283 1.00 0.00 O ATOM 405 CB HIS A 24 -19.555 -3.941 2.486 1.00 0.00 C ATOM 406 CG HIS A 24 -20.161 -4.247 1.114 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.274 -4.851 0.901 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.666 -3.954 -0.140 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.500 -4.950 -0.359 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.530 -4.406 -1.039 1.00 0.00 N ATOM 0 H HIS A 24 -19.430 -1.473 2.057 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.499 -3.198 3.143 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.552 -3.532 2.367 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.458 -4.861 3.063 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.893 -5.203 1.631 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.737 -3.445 -0.352 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.371 -5.418 -0.794 1.00 0.00 H new ATOM 418 N THR A 25 -19.960 -1.801 5.308 1.00 0.00 N ATOM 419 CA THR A 25 -19.583 -1.737 6.732 1.00 0.00 C ATOM 420 C THR A 25 -20.827 -1.658 7.599 1.00 0.00 C ATOM 421 O THR A 25 -21.523 -2.635 7.794 1.00 0.00 O ATOM 422 CB THR A 25 -18.756 -0.463 6.931 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.547 0.573 6.404 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.497 -0.478 6.051 1.00 0.00 C ATOM 0 H THR A 25 -20.132 -0.901 4.860 1.00 0.00 H new ATOM 0 HA THR A 25 -19.017 -2.626 7.012 1.00 0.00 H new ATOM 0 HB THR A 25 -18.480 -0.361 7.981 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.112 0.945 5.609 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.929 0.438 6.213 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.880 -1.338 6.313 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.787 -0.545 5.002 1.00 0.00 H new ATOM 432 N ASP A 26 -21.080 -0.491 8.102 1.00 0.00 N ATOM 433 CA ASP A 26 -22.268 -0.299 8.959 1.00 0.00 C ATOM 434 C ASP A 26 -22.642 1.164 8.960 1.00 0.00 C ATOM 435 O ASP A 26 -23.195 1.677 9.913 1.00 0.00 O ATOM 436 CB ASP A 26 -21.924 -0.735 10.391 1.00 0.00 C ATOM 437 CG ASP A 26 -22.000 -2.260 10.489 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.977 -2.787 9.983 1.00 0.00 O ATOM 439 OD2 ASP A 26 -21.076 -2.811 11.065 1.00 0.00 O ATOM 0 H ASP A 26 -20.511 0.343 7.955 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.101 -0.892 8.582 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.924 -0.392 10.657 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.617 -0.279 11.098 1.00 0.00 H new ATOM 444 N VAL A 27 -22.328 1.806 7.871 1.00 0.00 N ATOM 445 CA VAL A 27 -22.638 3.250 7.742 1.00 0.00 C ATOM 446 C VAL A 27 -23.880 3.489 6.879 1.00 0.00 C ATOM 447 O VAL A 27 -23.898 4.367 6.042 1.00 0.00 O ATOM 448 CB VAL A 27 -21.419 3.920 7.091 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.160 3.287 5.717 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.679 5.424 6.937 1.00 0.00 C ATOM 0 H VAL A 27 -21.868 1.388 7.062 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.848 3.667 8.727 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.542 3.775 7.722 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.295 3.762 5.255 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.967 2.221 5.838 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -22.034 3.427 5.081 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.813 5.898 6.475 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.556 5.579 6.308 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.853 5.865 7.918 1.00 0.00 H new ATOM 460 N ARG A 28 -24.893 2.702 7.114 1.00 0.00 N ATOM 461 CA ARG A 28 -26.156 2.843 6.334 1.00 0.00 C ATOM 462 C ARG A 28 -27.337 3.218 7.262 1.00 0.00 C ATOM 463 O ARG A 28 -28.050 2.350 7.722 1.00 0.00 O ATOM 464 CB ARG A 28 -26.468 1.480 5.704 1.00 0.00 C ATOM 465 CG ARG A 28 -25.495 1.202 4.558 1.00 0.00 C ATOM 466 CD ARG A 28 -25.352 -0.313 4.387 1.00 0.00 C ATOM 467 NE ARG A 28 -24.690 -0.595 3.082 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.980 -1.694 2.440 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.967 -1.683 1.587 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.270 -2.765 2.670 1.00 0.00 N ATOM 0 H ARG A 28 -24.901 1.963 7.817 1.00 0.00 H new ATOM 0 HA ARG A 28 -26.030 3.624 5.584 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.391 0.695 6.457 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.493 1.467 5.334 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.860 1.653 3.635 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.525 1.651 4.770 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.764 -0.730 5.205 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.332 -0.790 4.423 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.016 0.065 2.694 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -26.497 -0.826 1.431 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.209 -2.532 1.076 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -23.503 -2.734 3.342 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.482 -3.633 2.178 1.00 0.00 H new ATOM 484 N PRO A 29 -27.522 4.508 7.531 1.00 0.00 N ATOM 485 CA PRO A 29 -28.617 4.956 8.404 1.00 0.00 C ATOM 486 C PRO A 29 -29.998 4.685 7.791 1.00 0.00 C ATOM 487 O PRO A 29 -30.953 4.447 8.500 1.00 0.00 O ATOM 488 CB PRO A 29 -28.407 6.477 8.556 1.00 0.00 C ATOM 489 CG PRO A 29 -27.140 6.858 7.737 1.00 0.00 C ATOM 490 CD PRO A 29 -26.656 5.588 7.020 1.00 0.00 C ATOM 0 HA PRO A 29 -28.597 4.421 9.353 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -29.277 7.023 8.192 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -28.280 6.744 9.605 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -27.371 7.642 7.015 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -26.362 7.248 8.393 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.745 5.687 5.938 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.607 5.388 7.236 1.00 0.00 H new ATOM 498 N TYR A 30 -30.081 4.734 6.489 1.00 0.00 N ATOM 499 CA TYR A 30 -31.395 4.482 5.831 1.00 0.00 C ATOM 500 C TYR A 30 -31.773 3.003 5.923 1.00 0.00 C ATOM 501 O TYR A 30 -31.079 2.162 5.401 1.00 0.00 O ATOM 502 CB TYR A 30 -31.269 4.866 4.348 1.00 0.00 C ATOM 503 CG TYR A 30 -31.048 6.375 4.230 1.00 0.00 C ATOM 504 CD1 TYR A 30 -32.078 7.256 4.486 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.816 6.874 3.862 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.879 8.618 4.373 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.617 8.235 3.748 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.646 9.117 4.003 1.00 0.00 C ATOM 509 OH TYR A 30 -30.447 10.478 3.891 1.00 0.00 O ATOM 0 H TYR A 30 -29.305 4.935 5.858 1.00 0.00 H new ATOM 0 HA TYR A 30 -32.165 5.071 6.329 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.438 4.329 3.891 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.171 4.576 3.808 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -33.047 6.878 4.777 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -29.001 6.195 3.662 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -32.694 9.298 4.575 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.648 8.612 3.457 1.00 0.00 H new ATOM 0 HH TYR A 30 -29.521 10.652 3.622 1.00 0.00 H new ATOM 519 N HIS A 31 -32.879 2.720 6.584 1.00 0.00 N ATOM 520 CA HIS A 31 -33.324 1.294 6.725 1.00 0.00 C ATOM 521 C HIS A 31 -34.771 1.118 6.267 1.00 0.00 C ATOM 522 O HIS A 31 -35.616 1.941 6.559 1.00 0.00 O ATOM 523 CB HIS A 31 -33.248 0.907 8.212 1.00 0.00 C ATOM 524 CG HIS A 31 -31.822 1.110 8.732 1.00 0.00 C ATOM 525 ND1 HIS A 31 -31.321 2.084 9.573 1.00 0.00 N flip ATOM 526 CD2 HIS A 31 -30.849 0.367 8.469 1.00 0.00 C flip ATOM 527 CE1 HIS A 31 -29.999 1.861 9.780 1.00 0.00 C flip ATOM 528 NE2 HIS A 31 -29.791 0.768 9.052 1.00 0.00 N flip ATOM 0 H HIS A 31 -33.485 3.410 7.027 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.678 0.667 6.110 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -33.945 1.513 8.790 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -33.547 -0.133 8.342 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.901 -0.502 7.830 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -29.299 2.424 10.379 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.887 0.304 8.970 1.00 0.00 H new ATOM 536 N CYS A 32 -35.040 0.044 5.553 1.00 0.00 N ATOM 537 CA CYS A 32 -36.436 -0.173 5.086 1.00 0.00 C ATOM 538 C CYS A 32 -37.361 -0.406 6.278 1.00 0.00 C ATOM 539 O CYS A 32 -37.017 -1.119 7.199 1.00 0.00 O ATOM 540 CB CYS A 32 -36.488 -1.422 4.184 1.00 0.00 C ATOM 541 SG CYS A 32 -38.129 -2.167 3.935 1.00 0.00 S ATOM 0 H CYS A 32 -34.365 -0.671 5.283 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.759 0.710 4.535 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.081 -1.157 3.208 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.829 -2.179 4.609 1.00 0.00 H new ATOM 546 N THR A 33 -38.516 0.196 6.240 1.00 0.00 N ATOM 547 CA THR A 33 -39.467 0.014 7.367 1.00 0.00 C ATOM 548 C THR A 33 -39.906 -1.443 7.474 1.00 0.00 C ATOM 549 O THR A 33 -40.339 -1.888 8.520 1.00 0.00 O ATOM 550 CB THR A 33 -40.700 0.883 7.103 1.00 0.00 C ATOM 551 OG1 THR A 33 -40.197 2.182 6.860 1.00 0.00 O ATOM 552 CG2 THR A 33 -41.547 1.028 8.375 1.00 0.00 C ATOM 0 H THR A 33 -38.839 0.800 5.485 1.00 0.00 H new ATOM 0 HA THR A 33 -38.977 0.301 8.298 1.00 0.00 H new ATOM 0 HB THR A 33 -41.292 0.450 6.297 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.942 2.793 6.680 1.00 0.00 H new ATOM 0 HG21 THR A 33 -42.417 1.649 8.164 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.876 0.043 8.707 1.00 0.00 H new ATOM 0 HG23 THR A 33 -40.950 1.495 9.159 1.00 0.00 H new ATOM 560 N TYR A 34 -39.782 -2.159 6.387 1.00 0.00 N ATOM 561 CA TYR A 34 -40.185 -3.591 6.395 1.00 0.00 C ATOM 562 C TYR A 34 -38.967 -4.505 6.544 1.00 0.00 C ATOM 563 O TYR A 34 -38.734 -5.061 7.598 1.00 0.00 O ATOM 564 CB TYR A 34 -40.883 -3.908 5.060 1.00 0.00 C ATOM 565 CG TYR A 34 -41.987 -2.874 4.793 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.669 -1.577 4.427 1.00 0.00 C ATOM 567 CD2 TYR A 34 -43.317 -3.226 4.903 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.664 -0.655 4.179 1.00 0.00 C ATOM 569 CE2 TYR A 34 -44.312 -2.301 4.653 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.992 -1.010 4.289 1.00 0.00 C ATOM 571 OH TYR A 34 -44.987 -0.087 4.039 1.00 0.00 O ATOM 0 H TYR A 34 -39.420 -1.813 5.498 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.853 -3.764 7.239 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.157 -3.896 4.247 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.310 -4.910 5.091 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.633 -1.285 4.335 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.582 -4.234 5.187 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.401 0.354 3.896 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -45.348 -2.591 4.743 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.863 -0.509 4.163 1.00 0.00 H new ATOM 581 N CYS A 35 -38.211 -4.642 5.484 1.00 0.00 N ATOM 582 CA CYS A 35 -37.005 -5.517 5.554 1.00 0.00 C ATOM 583 C CYS A 35 -36.052 -5.055 6.641 1.00 0.00 C ATOM 584 O CYS A 35 -36.416 -4.304 7.525 1.00 0.00 O ATOM 585 CB CYS A 35 -36.241 -5.432 4.219 1.00 0.00 C ATOM 586 SG CYS A 35 -37.162 -5.642 2.692 1.00 0.00 S ATOM 0 H CYS A 35 -38.375 -4.191 4.584 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.343 -6.531 5.766 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.750 -4.460 4.179 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.454 -6.186 4.238 1.00 0.00 H new ATOM 591 N ASN A 36 -34.839 -5.529 6.541 1.00 0.00 N ATOM 592 CA ASN A 36 -33.802 -5.163 7.529 1.00 0.00 C ATOM 593 C ASN A 36 -32.591 -4.615 6.792 1.00 0.00 C ATOM 594 O ASN A 36 -31.588 -4.277 7.390 1.00 0.00 O ATOM 595 CB ASN A 36 -33.389 -6.426 8.299 1.00 0.00 C ATOM 596 CG ASN A 36 -32.221 -6.090 9.230 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.070 -6.286 8.896 1.00 0.00 O ATOM 598 ND2 ASN A 36 -32.475 -5.584 10.406 1.00 0.00 N ATOM 0 H ASN A 36 -34.526 -6.162 5.805 1.00 0.00 H new ATOM 0 HA ASN A 36 -34.187 -4.412 8.219 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -34.232 -6.806 8.876 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -33.099 -7.213 7.602 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -31.709 -5.355 11.039 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -33.440 -5.417 10.692 1.00 0.00 H new ATOM 605 N PHE A 37 -32.717 -4.539 5.490 1.00 0.00 N ATOM 606 CA PHE A 37 -31.598 -4.020 4.672 1.00 0.00 C ATOM 607 C PHE A 37 -31.407 -2.535 4.917 1.00 0.00 C ATOM 608 O PHE A 37 -32.304 -1.863 5.402 1.00 0.00 O ATOM 609 CB PHE A 37 -31.942 -4.236 3.192 1.00 0.00 C ATOM 610 CG PHE A 37 -30.655 -4.223 2.367 1.00 0.00 C ATOM 611 CD1 PHE A 37 -29.828 -5.334 2.337 1.00 0.00 C ATOM 612 CD2 PHE A 37 -30.299 -3.102 1.638 1.00 0.00 C ATOM 613 CE1 PHE A 37 -28.668 -5.321 1.591 1.00 0.00 C ATOM 614 CE2 PHE A 37 -29.138 -3.093 0.894 1.00 0.00 C ATOM 615 CZ PHE A 37 -28.323 -4.201 0.871 1.00 0.00 C ATOM 0 H PHE A 37 -33.548 -4.815 4.967 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.680 -4.543 4.941 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -32.461 -5.186 3.062 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -32.617 -3.454 2.846 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.093 -6.216 2.901 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -30.934 -2.229 1.652 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.029 -6.192 1.572 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -28.868 -2.214 0.328 1.00 0.00 H new ATOM 0 HZ PHE A 37 -27.414 -4.191 0.288 1.00 0.00 H new ATOM 625 N SER A 38 -30.246 -2.042 4.575 1.00 0.00 N ATOM 626 CA SER A 38 -29.983 -0.605 4.783 1.00 0.00 C ATOM 627 C SER A 38 -29.158 -0.025 3.641 1.00 0.00 C ATOM 628 O SER A 38 -28.344 -0.707 3.051 1.00 0.00 O ATOM 629 CB SER A 38 -29.207 -0.458 6.094 1.00 0.00 C ATOM 630 OG SER A 38 -29.407 0.894 6.466 1.00 0.00 O ATOM 0 H SER A 38 -29.479 -2.575 4.164 1.00 0.00 H new ATOM 0 HA SER A 38 -30.929 -0.065 4.820 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.581 -1.141 6.857 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.149 -0.681 5.958 1.00 0.00 H new ATOM 0 HG SER A 38 -28.935 1.076 7.305 1.00 0.00 H new ATOM 636 N PHE A 39 -29.393 1.235 3.356 1.00 0.00 N ATOM 637 CA PHE A 39 -28.649 1.904 2.260 1.00 0.00 C ATOM 638 C PHE A 39 -27.876 3.117 2.776 1.00 0.00 C ATOM 639 O PHE A 39 -28.183 3.658 3.819 1.00 0.00 O ATOM 640 CB PHE A 39 -29.677 2.379 1.235 1.00 0.00 C ATOM 641 CG PHE A 39 -30.783 1.328 1.112 1.00 0.00 C ATOM 642 CD1 PHE A 39 -31.778 1.243 2.070 1.00 0.00 C ATOM 643 CD2 PHE A 39 -30.808 0.455 0.038 1.00 0.00 C ATOM 644 CE1 PHE A 39 -32.783 0.305 1.952 1.00 0.00 C ATOM 645 CE2 PHE A 39 -31.815 -0.482 -0.078 1.00 0.00 C ATOM 646 CZ PHE A 39 -32.801 -0.555 0.880 1.00 0.00 C ATOM 0 H PHE A 39 -30.071 1.823 3.841 1.00 0.00 H new ATOM 0 HA PHE A 39 -27.934 1.205 1.827 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.100 3.336 1.542 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.199 2.537 0.268 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.768 1.915 2.915 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.035 0.507 -0.714 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.557 0.246 2.703 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -31.829 -1.158 -0.920 1.00 0.00 H new ATOM 0 HZ PHE A 39 -33.589 -1.288 0.789 1.00 0.00 H new ATOM 656 N LYS A 40 -26.881 3.514 2.030 1.00 0.00 N ATOM 657 CA LYS A 40 -26.066 4.683 2.440 1.00 0.00 C ATOM 658 C LYS A 40 -26.686 5.984 1.937 1.00 0.00 C ATOM 659 O LYS A 40 -26.356 7.051 2.414 1.00 0.00 O ATOM 660 CB LYS A 40 -24.666 4.499 1.812 1.00 0.00 C ATOM 661 CG LYS A 40 -23.810 5.780 1.940 1.00 0.00 C ATOM 662 CD LYS A 40 -23.634 6.143 3.415 1.00 0.00 C ATOM 663 CE LYS A 40 -22.560 7.226 3.537 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.943 8.430 2.746 1.00 0.00 N ATOM 0 H LYS A 40 -26.600 3.075 1.153 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.012 4.742 3.527 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.154 3.669 2.300 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -24.771 4.235 0.760 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -22.836 5.625 1.476 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.289 6.602 1.409 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.577 6.499 3.830 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.346 5.261 3.988 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.427 7.498 4.584 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.604 6.840 3.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -22.351 9.236 3.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.802 8.239 1.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.943 8.656 2.920 1.00 0.00 H new ATOM 678 N THR A 41 -27.579 5.869 0.984 1.00 0.00 N ATOM 679 CA THR A 41 -28.228 7.092 0.437 1.00 0.00 C ATOM 680 C THR A 41 -29.740 6.956 0.396 1.00 0.00 C ATOM 681 O THR A 41 -30.274 5.865 0.373 1.00 0.00 O ATOM 682 CB THR A 41 -27.727 7.293 -0.992 1.00 0.00 C ATOM 683 OG1 THR A 41 -28.449 6.362 -1.775 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.261 6.852 -1.123 1.00 0.00 C ATOM 0 H THR A 41 -27.882 4.989 0.567 1.00 0.00 H new ATOM 0 HA THR A 41 -27.977 7.935 1.081 1.00 0.00 H new ATOM 0 HB THR A 41 -27.839 8.338 -1.280 1.00 0.00 H new ATOM 0 HG1 THR A 41 -28.174 6.440 -2.712 1.00 0.00 H new ATOM 0 HG21 THR A 41 -25.926 7.004 -2.149 1.00 0.00 H new ATOM 0 HG22 THR A 41 -25.642 7.442 -0.447 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.174 5.796 -0.866 1.00 0.00 H new ATOM 692 N LYS A 42 -30.402 8.078 0.387 1.00 0.00 N ATOM 693 CA LYS A 42 -31.873 8.059 0.346 1.00 0.00 C ATOM 694 C LYS A 42 -32.353 7.686 -1.048 1.00 0.00 C ATOM 695 O LYS A 42 -33.458 7.209 -1.224 1.00 0.00 O ATOM 696 CB LYS A 42 -32.382 9.466 0.689 1.00 0.00 C ATOM 697 CG LYS A 42 -33.882 9.402 0.989 1.00 0.00 C ATOM 698 CD LYS A 42 -34.459 10.818 0.954 1.00 0.00 C ATOM 699 CE LYS A 42 -35.059 11.082 -0.428 1.00 0.00 C ATOM 700 NZ LYS A 42 -34.125 10.631 -1.500 1.00 0.00 N ATOM 0 H LYS A 42 -29.979 9.006 0.407 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.250 7.326 1.059 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.844 9.860 1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.194 10.146 -0.142 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.386 8.772 0.256 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.051 8.951 1.967 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -35.223 10.931 1.723 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.678 11.547 1.170 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.011 10.559 -0.523 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.267 12.146 -0.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -34.510 10.894 -2.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -33.199 11.086 -1.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.014 9.598 -1.452 1.00 0.00 H new ATOM 714 N GLY A 43 -31.509 7.906 -2.021 1.00 0.00 N ATOM 715 CA GLY A 43 -31.901 7.568 -3.417 1.00 0.00 C ATOM 716 C GLY A 43 -32.273 6.091 -3.506 1.00 0.00 C ATOM 717 O GLY A 43 -33.351 5.742 -3.943 1.00 0.00 O ATOM 0 H GLY A 43 -30.575 8.301 -1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -32.745 8.184 -3.727 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -31.079 7.787 -4.099 1.00 0.00 H new ATOM 721 N ASN A 44 -31.367 5.252 -3.089 1.00 0.00 N ATOM 722 CA ASN A 44 -31.642 3.802 -3.139 1.00 0.00 C ATOM 723 C ASN A 44 -32.895 3.467 -2.338 1.00 0.00 C ATOM 724 O ASN A 44 -33.629 2.562 -2.681 1.00 0.00 O ATOM 725 CB ASN A 44 -30.445 3.064 -2.526 1.00 0.00 C ATOM 726 CG ASN A 44 -29.274 3.094 -3.511 1.00 0.00 C ATOM 727 OD1 ASN A 44 -29.458 3.093 -4.712 1.00 0.00 O ATOM 728 ND2 ASN A 44 -28.055 3.120 -3.046 1.00 0.00 N ATOM 0 H ASN A 44 -30.453 5.512 -2.718 1.00 0.00 H new ATOM 0 HA ASN A 44 -31.798 3.499 -4.174 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.156 3.534 -1.586 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -30.717 2.033 -2.297 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -27.264 3.139 -3.690 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -27.893 3.121 -2.039 1.00 0.00 H new ATOM 735 N LEU A 45 -33.120 4.206 -1.283 1.00 0.00 N ATOM 736 CA LEU A 45 -34.317 3.944 -0.456 1.00 0.00 C ATOM 737 C LEU A 45 -35.566 4.052 -1.318 1.00 0.00 C ATOM 738 O LEU A 45 -36.305 3.099 -1.470 1.00 0.00 O ATOM 739 CB LEU A 45 -34.369 5.014 0.652 1.00 0.00 C ATOM 740 CG LEU A 45 -35.243 4.538 1.839 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.664 4.192 1.349 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.592 3.309 2.509 1.00 0.00 C ATOM 0 H LEU A 45 -32.527 4.973 -0.966 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.269 2.944 -0.024 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.360 5.230 1.002 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.772 5.943 0.248 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.316 5.342 2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.269 3.859 2.192 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.120 5.076 0.902 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.609 3.397 0.605 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.211 2.979 3.343 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.503 2.502 1.781 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.601 3.577 2.876 1.00 0.00 H new ATOM 754 N THR A 46 -35.777 5.213 -1.873 1.00 0.00 N ATOM 755 CA THR A 46 -36.971 5.398 -2.728 1.00 0.00 C ATOM 756 C THR A 46 -37.015 4.327 -3.807 1.00 0.00 C ATOM 757 O THR A 46 -38.074 3.899 -4.222 1.00 0.00 O ATOM 758 CB THR A 46 -36.877 6.769 -3.401 1.00 0.00 C ATOM 759 OG1 THR A 46 -36.695 7.693 -2.344 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.219 7.163 -4.032 1.00 0.00 C ATOM 0 H THR A 46 -35.178 6.032 -1.770 1.00 0.00 H new ATOM 0 HA THR A 46 -37.870 5.326 -2.116 1.00 0.00 H new ATOM 0 HB THR A 46 -36.091 6.756 -4.156 1.00 0.00 H new ATOM 0 HG1 THR A 46 -36.625 8.599 -2.710 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.126 8.141 -4.504 1.00 0.00 H new ATOM 0 HG22 THR A 46 -38.499 6.424 -4.782 1.00 0.00 H new ATOM 0 HG23 THR A 46 -38.986 7.205 -3.259 1.00 0.00 H new ATOM 768 N LYS A 47 -35.856 3.913 -4.242 1.00 0.00 N ATOM 769 CA LYS A 47 -35.801 2.869 -5.293 1.00 0.00 C ATOM 770 C LYS A 47 -36.300 1.530 -4.758 1.00 0.00 C ATOM 771 O LYS A 47 -37.073 0.851 -5.404 1.00 0.00 O ATOM 772 CB LYS A 47 -34.341 2.709 -5.739 1.00 0.00 C ATOM 773 CG LYS A 47 -34.307 2.028 -7.108 1.00 0.00 C ATOM 774 CD LYS A 47 -34.319 3.098 -8.201 1.00 0.00 C ATOM 775 CE LYS A 47 -34.501 2.424 -9.561 1.00 0.00 C ATOM 776 NZ LYS A 47 -33.753 1.136 -9.609 1.00 0.00 N ATOM 0 H LYS A 47 -34.952 4.253 -3.915 1.00 0.00 H new ATOM 0 HA LYS A 47 -36.437 3.170 -6.126 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -33.855 3.683 -5.792 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -33.788 2.116 -5.010 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -33.414 1.409 -7.198 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -35.166 1.367 -7.220 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -35.126 3.808 -8.023 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -33.387 3.663 -8.184 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.560 2.243 -9.745 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -34.148 3.086 -10.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -33.657 0.827 -10.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -32.808 1.268 -9.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.271 0.414 -9.069 1.00 0.00 H new ATOM 790 N HIS A 48 -35.849 1.174 -3.585 1.00 0.00 N ATOM 791 CA HIS A 48 -36.290 -0.117 -2.998 1.00 0.00 C ATOM 792 C HIS A 48 -37.797 -0.121 -2.773 1.00 0.00 C ATOM 793 O HIS A 48 -38.457 -1.117 -2.992 1.00 0.00 O ATOM 794 CB HIS A 48 -35.586 -0.307 -1.646 1.00 0.00 C ATOM 795 CG HIS A 48 -36.202 -1.506 -0.922 1.00 0.00 C ATOM 796 ND1 HIS A 48 -36.280 -2.687 -1.400 1.00 0.00 N ATOM 797 CD2 HIS A 48 -36.785 -1.582 0.339 1.00 0.00 C ATOM 798 CE1 HIS A 48 -36.844 -3.482 -0.573 1.00 0.00 C ATOM 799 NE2 HIS A 48 -37.179 -2.847 0.527 1.00 0.00 N ATOM 0 H HIS A 48 -35.201 1.717 -3.015 1.00 0.00 H new ATOM 0 HA HIS A 48 -36.036 -0.924 -3.685 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -34.519 -0.468 -1.798 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -35.690 0.592 -1.039 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -35.937 -2.960 -2.321 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -36.899 -0.768 1.039 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -37.021 -4.532 -0.754 1.00 0.00 H new ATOM 807 N MET A 49 -38.316 0.995 -2.337 1.00 0.00 N ATOM 808 CA MET A 49 -39.777 1.071 -2.093 1.00 0.00 C ATOM 809 C MET A 49 -40.534 1.249 -3.404 1.00 0.00 C ATOM 810 O MET A 49 -41.729 1.034 -3.468 1.00 0.00 O ATOM 811 CB MET A 49 -40.058 2.279 -1.189 1.00 0.00 C ATOM 812 CG MET A 49 -39.765 1.896 0.263 1.00 0.00 C ATOM 813 SD MET A 49 -39.826 3.219 1.500 1.00 0.00 S ATOM 814 CE MET A 49 -39.434 2.206 2.951 1.00 0.00 C ATOM 0 H MET A 49 -37.793 1.849 -2.142 1.00 0.00 H new ATOM 0 HA MET A 49 -40.108 0.146 -1.621 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.438 3.124 -1.487 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.097 2.593 -1.293 1.00 0.00 H new ATOM 0 HG2 MET A 49 -40.476 1.125 0.559 1.00 0.00 H new ATOM 0 HG3 MET A 49 -38.773 1.446 0.299 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.420 2.835 3.841 1.00 0.00 H new ATOM 0 HE2 MET A 49 -40.190 1.430 3.068 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.456 1.743 2.818 1.00 0.00 H new ATOM 824 N LYS A 50 -39.825 1.641 -4.427 1.00 0.00 N ATOM 825 CA LYS A 50 -40.489 1.837 -5.739 1.00 0.00 C ATOM 826 C LYS A 50 -41.059 0.520 -6.253 1.00 0.00 C ATOM 827 O LYS A 50 -42.146 0.479 -6.793 1.00 0.00 O ATOM 828 CB LYS A 50 -39.444 2.347 -6.741 1.00 0.00 C ATOM 829 CG LYS A 50 -40.156 2.807 -8.015 1.00 0.00 C ATOM 830 CD LYS A 50 -39.110 3.166 -9.073 1.00 0.00 C ATOM 831 CE LYS A 50 -39.808 3.818 -10.267 1.00 0.00 C ATOM 832 NZ LYS A 50 -40.346 5.156 -9.891 1.00 0.00 N ATOM 0 H LYS A 50 -38.823 1.832 -4.409 1.00 0.00 H new ATOM 0 HA LYS A 50 -41.303 2.553 -5.625 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -38.878 3.172 -6.308 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -38.729 1.558 -6.974 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -40.810 2.018 -8.386 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -40.787 3.670 -7.802 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -38.369 3.846 -8.653 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -38.576 2.271 -9.393 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -39.106 3.921 -11.094 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -40.619 3.178 -10.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -40.506 5.720 -10.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.245 5.038 -9.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -39.663 5.645 -9.279 1.00 0.00 H new ATOM 846 N SER A 51 -40.311 -0.535 -6.073 1.00 0.00 N ATOM 847 CA SER A 51 -40.793 -1.857 -6.545 1.00 0.00 C ATOM 848 C SER A 51 -42.155 -2.179 -5.939 1.00 0.00 C ATOM 849 O SER A 51 -42.677 -1.421 -5.146 1.00 0.00 O ATOM 850 CB SER A 51 -39.787 -2.926 -6.095 1.00 0.00 C ATOM 851 OG SER A 51 -40.326 -4.142 -6.592 1.00 0.00 O ATOM 0 H SER A 51 -39.396 -0.536 -5.623 1.00 0.00 H new ATOM 0 HA SER A 51 -40.887 -1.839 -7.631 1.00 0.00 H new ATOM 0 HB2 SER A 51 -38.794 -2.735 -6.502 1.00 0.00 H new ATOM 0 HB3 SER A 51 -39.688 -2.948 -5.010 1.00 0.00 H new ATOM 0 HG SER A 51 -39.736 -4.885 -6.347 1.00 0.00 H new ATOM 857 N LYS A 52 -42.707 -3.297 -6.322 1.00 0.00 N ATOM 858 CA LYS A 52 -44.033 -3.676 -5.774 1.00 0.00 C ATOM 859 C LYS A 52 -43.882 -4.542 -4.529 1.00 0.00 C ATOM 860 O LYS A 52 -44.856 -5.022 -3.985 1.00 0.00 O ATOM 861 CB LYS A 52 -44.793 -4.474 -6.843 1.00 0.00 C ATOM 862 CG LYS A 52 -43.791 -5.248 -7.702 1.00 0.00 C ATOM 863 CD LYS A 52 -44.550 -6.241 -8.583 1.00 0.00 C ATOM 864 CE LYS A 52 -43.571 -6.897 -9.556 1.00 0.00 C ATOM 865 NZ LYS A 52 -42.295 -7.234 -8.863 1.00 0.00 N ATOM 0 H LYS A 52 -42.300 -3.957 -6.984 1.00 0.00 H new ATOM 0 HA LYS A 52 -44.575 -2.770 -5.503 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -45.493 -5.163 -6.370 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -45.381 -3.801 -7.467 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -43.216 -4.560 -8.321 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -43.080 -5.776 -7.067 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -45.032 -6.999 -7.966 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -45.340 -5.729 -9.133 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -44.015 -7.801 -9.974 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -43.372 -6.224 -10.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -41.777 -7.946 -9.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -41.713 -6.377 -8.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -42.503 -7.614 -7.918 1.00 0.00 H new ATOM 879 N ALA A 53 -42.659 -4.730 -4.102 1.00 0.00 N ATOM 880 CA ALA A 53 -42.428 -5.563 -2.892 1.00 0.00 C ATOM 881 C ALA A 53 -43.443 -5.225 -1.806 1.00 0.00 C ATOM 882 O ALA A 53 -44.499 -5.823 -1.737 1.00 0.00 O ATOM 883 CB ALA A 53 -41.018 -5.264 -2.362 1.00 0.00 C ATOM 0 H ALA A 53 -41.820 -4.345 -4.537 1.00 0.00 H new ATOM 0 HA ALA A 53 -42.533 -6.616 -3.155 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -40.828 -5.866 -1.473 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -40.282 -5.507 -3.129 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -40.942 -4.207 -2.108 1.00 0.00 H new ATOM 889 N HIS A 54 -43.102 -4.273 -0.977 1.00 0.00 N ATOM 890 CA HIS A 54 -44.032 -3.879 0.110 1.00 0.00 C ATOM 891 C HIS A 54 -44.031 -2.370 0.302 1.00 0.00 C ATOM 892 O HIS A 54 -43.477 -1.860 1.256 1.00 0.00 O ATOM 893 CB HIS A 54 -43.578 -4.544 1.413 1.00 0.00 C ATOM 894 CG HIS A 54 -42.053 -4.672 1.430 1.00 0.00 C ATOM 895 ND1 HIS A 54 -41.407 -5.731 1.126 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.080 -3.752 1.820 1.00 0.00 C ATOM 897 CE1 HIS A 54 -40.152 -5.566 1.290 1.00 0.00 C ATOM 898 NE2 HIS A 54 -39.890 -4.358 1.718 1.00 0.00 N ATOM 0 H HIS A 54 -42.223 -3.756 -1.009 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.040 -4.198 -0.157 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -43.912 -3.955 2.267 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.035 -5.529 1.507 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -41.837 -6.595 0.796 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.254 -2.737 2.145 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -39.406 -6.323 1.101 1.00 0.00 H new ATOM 906 N SER A 55 -44.652 -1.682 -0.613 1.00 0.00 N ATOM 907 CA SER A 55 -44.700 -0.207 -0.510 1.00 0.00 C ATOM 908 C SER A 55 -45.568 0.377 -1.617 1.00 0.00 C ATOM 909 O SER A 55 -45.135 0.504 -2.745 1.00 0.00 O ATOM 910 CB SER A 55 -43.273 0.338 -0.658 1.00 0.00 C ATOM 911 OG SER A 55 -43.452 1.735 -0.838 1.00 0.00 O ATOM 0 H SER A 55 -45.126 -2.080 -1.424 1.00 0.00 H new ATOM 0 HA SER A 55 -45.124 0.072 0.455 1.00 0.00 H new ATOM 0 HB2 SER A 55 -42.671 0.124 0.225 1.00 0.00 H new ATOM 0 HB3 SER A 55 -42.761 -0.111 -1.509 1.00 0.00 H new ATOM 0 HG SER A 55 -42.996 2.219 -0.118 1.00 0.00 H new ATOM 917 N LYS A 56 -46.778 0.721 -1.277 1.00 0.00 N ATOM 918 CA LYS A 56 -47.681 1.298 -2.302 1.00 0.00 C ATOM 919 C LYS A 56 -46.985 2.417 -3.064 1.00 0.00 C ATOM 920 O LYS A 56 -46.570 2.239 -4.192 1.00 0.00 O ATOM 921 CB LYS A 56 -48.914 1.874 -1.593 1.00 0.00 C ATOM 922 CG LYS A 56 -49.760 0.725 -1.040 1.00 0.00 C ATOM 923 CD LYS A 56 -50.966 0.504 -1.955 1.00 0.00 C ATOM 924 CE LYS A 56 -51.797 -0.663 -1.416 1.00 0.00 C ATOM 925 NZ LYS A 56 -50.947 -1.874 -1.246 1.00 0.00 N ATOM 0 H LYS A 56 -47.175 0.628 -0.342 1.00 0.00 H new ATOM 0 HA LYS A 56 -47.965 0.518 -3.008 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -48.606 2.537 -0.784 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -49.502 2.472 -2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -49.163 -0.185 -0.978 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -50.093 0.957 -0.028 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -51.573 1.408 -2.002 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -50.633 0.291 -2.971 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -52.244 -0.388 -0.461 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -52.617 -0.880 -2.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -51.548 -2.723 -1.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -50.265 -1.932 -2.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -50.434 -1.814 -0.343 1.00 0.00 H new ATOM 939 N LYS A 57 -46.871 3.552 -2.435 1.00 0.00 N ATOM 940 CA LYS A 57 -46.206 4.688 -3.105 1.00 0.00 C ATOM 941 C LYS A 57 -44.737 4.378 -3.373 1.00 0.00 C ATOM 942 O LYS A 57 -44.506 3.584 -4.270 1.00 0.00 O ATOM 943 CB LYS A 57 -46.298 5.916 -2.186 1.00 0.00 C ATOM 944 CG LYS A 57 -45.830 7.155 -2.957 1.00 0.00 C ATOM 945 CD LYS A 57 -46.196 8.414 -2.167 1.00 0.00 C ATOM 946 CE LYS A 57 -45.933 9.644 -3.039 1.00 0.00 C ATOM 947 NZ LYS A 57 -46.786 9.607 -4.260 1.00 0.00 N ATOM 948 OXT LYS A 57 -43.924 4.950 -2.665 1.00 0.00 O ATOM 0 H LYS A 57 -47.210 3.736 -1.491 1.00 0.00 H new ATOM 0 HA LYS A 57 -46.699 4.877 -4.059 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.323 6.052 -1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -45.681 5.769 -1.299 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -44.752 7.112 -3.116 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -46.297 7.182 -3.942 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -47.244 8.380 -1.870 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -45.607 8.469 -1.252 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -46.139 10.551 -2.471 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -44.881 9.678 -3.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -46.972 10.578 -4.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -46.295 9.080 -5.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -47.687 9.137 -4.040 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.384 -4.280 -3.009 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.085 -3.614 2.137 1.00 0.00 ZN