USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 391 hydrogens (0 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 Set 1.1: A 47 HIS : no HE2:sc= -23.6! C(o=-31!,f=-42!) USER MOD Set 1.2: A 51 MET CE :methyl -170:sc= -7.78! (180deg=-5.09!) USER MOD Set 2.1: A 40 SER OG : rot 180:sc= -1.03 USER MOD Set 2.2: A 43 THR OG1 : rot 145:sc= 0.559 USER MOD Single : A 19 GLN :FLIP amide:sc= -1.38 F(o=-2.3!,f=-1.4) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 136:sc= 0.922 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.986! USER MOD Single : A 30 ASN : amide:sc= -0.421 X(o=-0.42,f=-0.31) USER MOD Single : A 31 HIS : no HD1:sc= -0.231 K(o=-0.23,f=-0.84) USER MOD Single : A 34 SER OG : rot -49:sc= 0.258 USER MOD Single : A 36 LYS NZ :NH3+ -124:sc= -0.8 (180deg=-2.99!) USER MOD Single : A 38 HIS : no HD1:sc= -0.434 X(o=-0.43,f=-0.17) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.529 K(o=-0.53,f=-1.9!) USER MOD Single : A 52 MET CE :methyl 137:sc= -10.6! (180deg=-14.6!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.171 K(o=-0.17,f=-2.2!) USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.128 USER MOD Single : A 65 ASN : amide:sc= -0.997 K(o=-1,f=-5.8!) USER MOD Single : A 66 CYS SG : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 15 8.969 -3.029 -7.428 1.00 0.00 N ATOM 2 CA LEU A 15 8.505 -4.287 -7.987 1.00 0.00 C ATOM 3 C LEU A 15 7.534 -4.949 -7.006 1.00 0.00 C ATOM 4 O LEU A 15 6.349 -5.094 -7.303 1.00 0.00 O ATOM 5 CB LEU A 15 9.691 -5.174 -8.369 1.00 0.00 C ATOM 6 CG LEU A 15 10.080 -5.174 -9.849 1.00 0.00 C ATOM 7 CD1 LEU A 15 9.061 -5.953 -10.683 1.00 0.00 C ATOM 8 CD2 LEU A 15 10.272 -3.747 -10.365 1.00 0.00 C ATOM 0 HA LEU A 15 7.956 -4.112 -8.912 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.557 -4.859 -7.786 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.463 -6.198 -8.074 1.00 0.00 H new ATOM 0 HG LEU A 15 11.038 -5.685 -9.951 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.361 -5.938 -11.731 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.017 -6.984 -10.333 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.078 -5.493 -10.580 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.548 -3.775 -11.419 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.343 -3.190 -10.248 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.063 -3.258 -9.796 1.00 0.00 H new ATOM 19 N ARG A 16 8.072 -5.333 -5.858 1.00 0.00 N ATOM 20 CA ARG A 16 7.267 -5.975 -4.832 1.00 0.00 C ATOM 21 C ARG A 16 6.259 -4.983 -4.250 1.00 0.00 C ATOM 22 O ARG A 16 5.080 -5.303 -4.108 1.00 0.00 O ATOM 23 CB ARG A 16 8.147 -6.519 -3.703 1.00 0.00 C ATOM 24 CG ARG A 16 8.292 -8.039 -3.806 1.00 0.00 C ATOM 25 CD ARG A 16 9.200 -8.578 -2.699 1.00 0.00 C ATOM 26 NE ARG A 16 8.656 -9.851 -2.174 1.00 0.00 N ATOM 27 CZ ARG A 16 8.580 -10.994 -2.889 1.00 0.00 C ATOM 28 NH1 ARG A 16 9.012 -11.032 -4.167 1.00 0.00 N ATOM 29 NH2 ARG A 16 8.075 -12.072 -2.318 1.00 0.00 N ATOM 0 H ARG A 16 9.055 -5.212 -5.615 1.00 0.00 H new ATOM 0 HA ARG A 16 6.737 -6.806 -5.298 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.131 -6.052 -3.747 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.712 -6.256 -2.739 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.310 -8.507 -3.737 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.703 -8.304 -4.780 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.206 -8.735 -3.087 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.279 -7.847 -1.894 1.00 0.00 H new ATOM 0 HE ARG A 16 8.317 -9.866 -1.212 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.399 -10.193 -4.600 1.00 0.00 H new ATOM 0 HH12 ARG A 16 8.951 -11.899 -4.700 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.750 -12.033 -1.352 1.00 0.00 H new ATOM 0 HH22 ARG A 16 8.010 -12.944 -2.843 1.00 0.00 H new ATOM 39 N GLU A 17 6.759 -3.798 -3.929 1.00 0.00 N ATOM 40 CA GLU A 17 5.915 -2.757 -3.366 1.00 0.00 C ATOM 41 C GLU A 17 5.150 -2.036 -4.477 1.00 0.00 C ATOM 42 O GLU A 17 4.095 -1.453 -4.231 1.00 0.00 O ATOM 43 CB GLU A 17 6.743 -1.771 -2.539 1.00 0.00 C ATOM 44 CG GLU A 17 7.338 -2.452 -1.306 1.00 0.00 C ATOM 45 CD GLU A 17 8.251 -3.612 -1.708 1.00 0.00 C ATOM 46 OE1 GLU A 17 8.961 -3.520 -2.719 1.00 0.00 O ATOM 47 OE2 GLU A 17 8.205 -4.639 -0.926 1.00 0.00 O ATOM 0 H GLU A 17 7.738 -3.536 -4.048 1.00 0.00 H new ATOM 0 HA GLU A 17 5.191 -3.223 -2.698 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.544 -1.359 -3.153 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.116 -0.935 -2.230 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.903 -1.725 -0.722 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.536 -2.821 -0.667 1.00 0.00 H new ATOM 53 N ARG A 18 5.712 -2.098 -5.675 1.00 0.00 N ATOM 54 CA ARG A 18 5.095 -1.457 -6.825 1.00 0.00 C ATOM 55 C ARG A 18 3.754 -2.123 -7.148 1.00 0.00 C ATOM 56 O ARG A 18 2.804 -1.451 -7.545 1.00 0.00 O ATOM 57 CB ARG A 18 6.003 -1.535 -8.052 1.00 0.00 C ATOM 58 CG ARG A 18 6.416 -0.138 -8.519 1.00 0.00 C ATOM 59 CD ARG A 18 7.231 -0.210 -9.813 1.00 0.00 C ATOM 60 NE ARG A 18 7.263 1.118 -10.464 1.00 0.00 N ATOM 61 CZ ARG A 18 7.724 1.337 -11.714 1.00 0.00 C ATOM 62 NH1 ARG A 18 8.196 0.315 -12.459 1.00 0.00 N ATOM 63 NH2 ARG A 18 7.705 2.564 -12.198 1.00 0.00 N ATOM 0 H ARG A 18 6.587 -2.582 -5.875 1.00 0.00 H new ATOM 0 HA ARG A 18 4.933 -0.409 -6.573 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.891 -2.120 -7.815 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.486 -2.054 -8.859 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.528 0.473 -8.678 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.004 0.350 -7.742 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.246 -0.542 -9.595 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.793 -0.945 -10.488 1.00 0.00 H new ATOM 0 HE ARG A 18 6.915 1.918 -9.936 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.206 -0.631 -12.078 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.542 0.489 -13.402 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.346 3.331 -11.630 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.050 2.746 -13.141 1.00 0.00 H new ATOM 73 N GLN A 19 3.723 -3.434 -6.964 1.00 0.00 N ATOM 74 CA GLN A 19 2.515 -4.197 -7.230 1.00 0.00 C ATOM 75 C GLN A 19 1.497 -3.990 -6.107 1.00 0.00 C ATOM 76 O GLN A 19 0.314 -3.778 -6.368 1.00 0.00 O ATOM 77 CB GLN A 19 2.834 -5.683 -7.414 1.00 0.00 C ATOM 78 CG GLN A 19 2.754 -6.430 -6.081 1.00 0.00 C ATOM 79 CD GLN A 19 3.086 -7.912 -6.262 1.00 0.00 C ATOM 80 OE1 GLN A 19 2.984 -8.630 -5.147 1.00 0.00 O flip ATOM 81 NE2 GLN A 19 3.411 -8.374 -7.343 1.00 0.00 N flip ATOM 0 H GLN A 19 4.514 -3.987 -6.634 1.00 0.00 H new ATOM 0 HA GLN A 19 2.078 -3.835 -8.161 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.134 -6.124 -8.124 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.832 -5.795 -7.838 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.446 -5.983 -5.368 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.753 -6.326 -5.662 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.470 -7.767 -8.160 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.624 -9.368 -7.430 1.00 0.00 H new ATOM 88 N VAL A 20 1.995 -4.061 -4.880 1.00 0.00 N ATOM 89 CA VAL A 20 1.143 -3.884 -3.717 1.00 0.00 C ATOM 90 C VAL A 20 0.708 -2.420 -3.626 1.00 0.00 C ATOM 91 O VAL A 20 -0.470 -2.130 -3.426 1.00 0.00 O ATOM 92 CB VAL A 20 1.868 -4.371 -2.460 1.00 0.00 C ATOM 93 CG1 VAL A 20 0.915 -4.419 -1.263 1.00 0.00 C ATOM 94 CG2 VAL A 20 2.520 -5.735 -2.696 1.00 0.00 C ATOM 0 H VAL A 20 2.977 -4.238 -4.667 1.00 0.00 H new ATOM 0 HA VAL A 20 0.239 -4.486 -3.810 1.00 0.00 H new ATOM 0 HB VAL A 20 2.659 -3.657 -2.231 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.454 -4.768 -0.382 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.518 -3.422 -1.074 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.093 -5.102 -1.479 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.028 -6.057 -1.787 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.754 -6.463 -2.961 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.243 -5.657 -3.508 1.00 0.00 H new ATOM 104 N LEU A 21 1.684 -1.535 -3.777 1.00 0.00 N ATOM 105 CA LEU A 21 1.416 -0.108 -3.715 1.00 0.00 C ATOM 106 C LEU A 21 0.358 0.254 -4.759 1.00 0.00 C ATOM 107 O LEU A 21 -0.394 1.210 -4.579 1.00 0.00 O ATOM 108 CB LEU A 21 2.716 0.687 -3.856 1.00 0.00 C ATOM 109 CG LEU A 21 2.593 2.205 -3.712 1.00 0.00 C ATOM 110 CD1 LEU A 21 1.582 2.572 -2.624 1.00 0.00 C ATOM 111 CD2 LEU A 21 3.960 2.845 -3.466 1.00 0.00 C ATOM 0 H LEU A 21 2.661 -1.779 -3.942 1.00 0.00 H new ATOM 0 HA LEU A 21 1.008 0.161 -2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.422 0.327 -3.107 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.148 0.468 -4.833 1.00 0.00 H new ATOM 0 HG LEU A 21 2.215 2.608 -4.651 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.514 3.657 -2.542 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.605 2.165 -2.883 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.907 2.156 -1.670 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.844 3.924 -3.367 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.391 2.441 -2.550 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.620 2.626 -4.305 1.00 0.00 H new ATOM 122 N LYS A 22 0.332 -0.530 -5.826 1.00 0.00 N ATOM 123 CA LYS A 22 -0.622 -0.305 -6.898 1.00 0.00 C ATOM 124 C LYS A 22 -2.037 -0.568 -6.379 1.00 0.00 C ATOM 125 O LYS A 22 -2.916 0.283 -6.505 1.00 0.00 O ATOM 126 CB LYS A 22 -0.252 -1.136 -8.129 1.00 0.00 C ATOM 127 CG LYS A 22 -1.203 -0.847 -9.292 1.00 0.00 C ATOM 128 CD LYS A 22 -1.252 -2.025 -10.267 1.00 0.00 C ATOM 129 CE LYS A 22 -1.223 -1.538 -11.716 1.00 0.00 C ATOM 130 NZ LYS A 22 -0.828 -2.640 -12.625 1.00 0.00 N ATOM 0 H LYS A 22 0.957 -1.323 -5.971 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.590 0.735 -7.224 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.772 -0.913 -8.428 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.288 -2.197 -7.880 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.203 -0.647 -8.907 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.878 0.051 -9.817 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.406 -2.688 -10.085 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.156 -2.608 -10.093 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.205 -1.160 -11.999 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.522 -0.709 -11.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.813 -2.293 -13.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.119 -2.982 -12.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.512 -3.419 -12.544 1.00 0.00 H new ATOM 139 N LEU A 23 -2.213 -1.751 -5.810 1.00 0.00 N ATOM 140 CA LEU A 23 -3.508 -2.137 -5.273 1.00 0.00 C ATOM 141 C LEU A 23 -3.793 -1.323 -4.010 1.00 0.00 C ATOM 142 O LEU A 23 -4.868 -0.739 -3.873 1.00 0.00 O ATOM 143 CB LEU A 23 -3.567 -3.652 -5.056 1.00 0.00 C ATOM 144 CG LEU A 23 -2.498 -4.238 -4.130 1.00 0.00 C ATOM 145 CD1 LEU A 23 -2.820 -3.942 -2.664 1.00 0.00 C ATOM 146 CD2 LEU A 23 -2.315 -5.736 -4.386 1.00 0.00 C ATOM 0 H LEU A 23 -1.482 -2.455 -5.709 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.301 -1.909 -5.985 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.547 -3.904 -4.652 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.487 -4.142 -6.027 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.548 -3.753 -4.354 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.045 -4.369 -2.028 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.861 -2.864 -2.511 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.784 -4.382 -2.407 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.550 -6.129 -3.716 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.257 -6.254 -4.205 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.007 -5.894 -5.420 1.00 0.00 H new ATOM 157 N ILE A 24 -2.814 -1.309 -3.118 1.00 0.00 N ATOM 158 CA ILE A 24 -2.946 -0.576 -1.871 1.00 0.00 C ATOM 159 C ILE A 24 -3.485 0.826 -2.164 1.00 0.00 C ATOM 160 O ILE A 24 -4.159 1.424 -1.326 1.00 0.00 O ATOM 161 CB ILE A 24 -1.622 -0.578 -1.104 1.00 0.00 C ATOM 162 CG1 ILE A 24 -1.857 -0.799 0.391 1.00 0.00 C ATOM 163 CG2 ILE A 24 -0.828 0.700 -1.377 1.00 0.00 C ATOM 164 CD1 ILE A 24 -0.555 -1.180 1.100 1.00 0.00 C ATOM 0 H ILE A 24 -1.925 -1.794 -3.234 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.667 -1.066 -1.216 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.020 -1.413 -1.463 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.266 0.108 0.837 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.597 -1.586 0.534 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.108 0.673 -0.820 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.614 0.774 -2.443 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.412 1.565 -1.063 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -0.750 -1.331 2.162 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.161 -2.100 0.668 1.00 0.00 H new ATOM 0 HD13 ILE A 24 0.175 -0.380 0.976 1.00 0.00 H new ATOM 175 N ASP A 25 -3.168 1.311 -3.356 1.00 0.00 N ATOM 176 CA ASP A 25 -3.610 2.631 -3.769 1.00 0.00 C ATOM 177 C ASP A 25 -5.110 2.591 -4.069 1.00 0.00 C ATOM 178 O ASP A 25 -5.846 3.503 -3.699 1.00 0.00 O ATOM 179 CB ASP A 25 -2.886 3.082 -5.039 1.00 0.00 C ATOM 180 CG ASP A 25 -3.257 4.482 -5.531 1.00 0.00 C ATOM 181 OD1 ASP A 25 -4.062 5.188 -4.907 1.00 0.00 O ATOM 182 OD2 ASP A 25 -2.673 4.849 -6.622 1.00 0.00 O ATOM 0 H ASP A 25 -2.610 0.812 -4.049 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.389 3.329 -2.961 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.812 3.050 -4.858 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.097 2.366 -5.833 1.00 0.00 H new ATOM 187 N GLU A 26 -5.518 1.521 -4.738 1.00 0.00 N ATOM 188 CA GLU A 26 -6.917 1.349 -5.092 1.00 0.00 C ATOM 189 C GLU A 26 -7.775 1.244 -3.829 1.00 0.00 C ATOM 190 O GLU A 26 -8.699 2.032 -3.635 1.00 0.00 O ATOM 191 CB GLU A 26 -7.109 0.125 -5.990 1.00 0.00 C ATOM 192 CG GLU A 26 -8.311 0.310 -6.919 1.00 0.00 C ATOM 193 CD GLU A 26 -8.713 -1.018 -7.563 1.00 0.00 C ATOM 194 OE1 GLU A 26 -8.685 -2.065 -6.899 1.00 0.00 O ATOM 195 OE2 GLU A 26 -9.067 -0.938 -8.801 1.00 0.00 O ATOM 0 H GLU A 26 -4.904 0.766 -5.044 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.240 2.225 -5.655 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.209 -0.041 -6.582 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.254 -0.763 -5.375 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -9.152 0.715 -6.356 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -8.068 1.036 -7.695 1.00 0.00 H new ATOM 201 N GLY A 27 -7.439 0.262 -3.006 1.00 0.00 N ATOM 202 CA GLY A 27 -8.167 0.042 -1.767 1.00 0.00 C ATOM 203 C GLY A 27 -8.199 -1.444 -1.407 1.00 0.00 C ATOM 204 O GLY A 27 -8.733 -2.258 -2.160 1.00 0.00 O ATOM 0 H GLY A 27 -6.673 -0.390 -3.172 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.698 0.605 -0.960 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.185 0.418 -1.868 1.00 0.00 H new ATOM 208 N TYR A 28 -7.623 -1.754 -0.255 1.00 0.00 N ATOM 209 CA TYR A 28 -7.579 -3.129 0.216 1.00 0.00 C ATOM 210 C TYR A 28 -7.205 -3.189 1.697 1.00 0.00 C ATOM 211 O TYR A 28 -7.833 -3.911 2.471 1.00 0.00 O ATOM 212 CB TYR A 28 -6.488 -3.819 -0.604 1.00 0.00 C ATOM 213 CG TYR A 28 -6.854 -4.030 -2.074 1.00 0.00 C ATOM 214 CD1 TYR A 28 -7.585 -5.138 -2.452 1.00 0.00 C ATOM 215 CD2 TYR A 28 -6.452 -3.113 -3.025 1.00 0.00 C ATOM 216 CE1 TYR A 28 -7.929 -5.337 -3.837 1.00 0.00 C ATOM 217 CE2 TYR A 28 -6.796 -3.311 -4.409 1.00 0.00 C ATOM 218 CZ TYR A 28 -7.518 -4.414 -4.746 1.00 0.00 C ATOM 219 OH TYR A 28 -7.843 -4.601 -6.054 1.00 0.00 O ATOM 0 H TYR A 28 -7.182 -1.076 0.367 1.00 0.00 H new ATOM 0 HA TYR A 28 -8.552 -3.606 0.102 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.576 -3.225 -0.549 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -6.266 -4.786 -0.153 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -7.899 -5.856 -1.709 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.879 -2.246 -2.730 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -8.500 -6.200 -4.146 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -6.488 -2.601 -5.162 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.154 -3.755 -6.438 1.00 0.00 H new ATOM 228 N THR A 29 -6.181 -2.424 2.047 1.00 0.00 N ATOM 229 CA THR A 29 -5.714 -2.383 3.423 1.00 0.00 C ATOM 230 C THR A 29 -4.886 -3.629 3.742 1.00 0.00 C ATOM 231 O THR A 29 -3.659 -3.571 3.780 1.00 0.00 O ATOM 232 CB THR A 29 -6.933 -2.214 4.332 1.00 0.00 C ATOM 233 OG1 THR A 29 -7.853 -1.463 3.542 1.00 0.00 O ATOM 234 CG2 THR A 29 -6.649 -1.309 5.531 1.00 0.00 C ATOM 0 H THR A 29 -5.662 -1.828 1.402 1.00 0.00 H new ATOM 0 HA THR A 29 -5.048 -1.537 3.589 1.00 0.00 H new ATOM 0 HB THR A 29 -7.260 -3.192 4.685 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.674 -1.309 4.054 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.547 -1.223 6.143 1.00 0.00 H new ATOM 0 HG22 THR A 29 -5.843 -1.737 6.127 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.354 -0.320 5.179 1.00 0.00 H new ATOM 242 N ASN A 30 -5.592 -4.728 3.967 1.00 0.00 N ATOM 243 CA ASN A 30 -4.938 -5.986 4.282 1.00 0.00 C ATOM 244 C ASN A 30 -5.827 -7.147 3.828 1.00 0.00 C ATOM 245 O ASN A 30 -5.419 -7.957 2.997 1.00 0.00 O ATOM 246 CB ASN A 30 -4.711 -6.127 5.788 1.00 0.00 C ATOM 247 CG ASN A 30 -3.547 -5.251 6.252 1.00 0.00 C ATOM 248 OD1 ASN A 30 -3.691 -4.366 7.080 1.00 0.00 O ATOM 249 ND2 ASN A 30 -2.386 -5.542 5.673 1.00 0.00 N ATOM 0 H ASN A 30 -6.611 -4.773 3.937 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.977 -6.003 3.769 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.618 -5.846 6.324 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.506 -7.169 6.032 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.549 -5.012 5.915 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.333 -6.295 4.987 1.00 0.00 H new ATOM 255 N HIS A 31 -7.025 -7.189 4.395 1.00 0.00 N ATOM 256 CA HIS A 31 -7.974 -8.236 4.058 1.00 0.00 C ATOM 257 C HIS A 31 -8.169 -8.285 2.541 1.00 0.00 C ATOM 258 O HIS A 31 -8.455 -9.342 1.982 1.00 0.00 O ATOM 259 CB HIS A 31 -9.287 -8.044 4.817 1.00 0.00 C ATOM 260 CG HIS A 31 -10.244 -7.082 4.156 1.00 0.00 C ATOM 261 ND1 HIS A 31 -11.062 -7.445 3.101 1.00 0.00 N ATOM 262 CD2 HIS A 31 -10.507 -5.767 4.411 1.00 0.00 C ATOM 263 CE1 HIS A 31 -11.779 -6.390 2.744 1.00 0.00 C ATOM 264 NE2 HIS A 31 -11.434 -5.350 3.558 1.00 0.00 N ATOM 0 H HIS A 31 -7.359 -6.516 5.084 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.579 -9.203 4.370 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.777 -9.012 4.925 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.065 -7.686 5.822 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -10.039 -5.167 5.178 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -12.509 -6.358 1.948 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -11.824 -4.408 3.517 1.00 0.00 H new ATOM 271 N GLY A 32 -8.006 -7.127 1.919 1.00 0.00 N ATOM 272 CA GLY A 32 -8.159 -7.023 0.478 1.00 0.00 C ATOM 273 C GLY A 32 -6.874 -7.434 -0.243 1.00 0.00 C ATOM 274 O GLY A 32 -6.922 -8.098 -1.277 1.00 0.00 O ATOM 0 H GLY A 32 -7.769 -6.252 2.387 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.983 -7.657 0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.419 -5.999 0.210 1.00 0.00 H new ATOM 278 N ILE A 33 -5.754 -7.022 0.332 1.00 0.00 N ATOM 279 CA ILE A 33 -4.457 -7.340 -0.241 1.00 0.00 C ATOM 280 C ILE A 33 -4.168 -8.829 -0.046 1.00 0.00 C ATOM 281 O ILE A 33 -3.218 -9.361 -0.617 1.00 0.00 O ATOM 282 CB ILE A 33 -3.377 -6.423 0.337 1.00 0.00 C ATOM 283 CG1 ILE A 33 -3.829 -4.961 0.316 1.00 0.00 C ATOM 284 CG2 ILE A 33 -2.044 -6.621 -0.389 1.00 0.00 C ATOM 285 CD1 ILE A 33 -2.652 -4.019 0.581 1.00 0.00 C ATOM 0 H ILE A 33 -5.718 -6.470 1.189 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.460 -7.154 -1.315 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.220 -6.696 1.380 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.275 -4.728 -0.651 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.601 -4.805 1.069 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.294 -5.958 0.041 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.720 -7.656 -0.279 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.168 -6.391 -1.447 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.001 -2.986 0.561 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.224 -4.238 1.559 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.892 -4.161 -0.188 1.00 0.00 H new ATOM 296 N SER A 34 -5.006 -9.461 0.763 1.00 0.00 N ATOM 297 CA SER A 34 -4.852 -10.879 1.040 1.00 0.00 C ATOM 298 C SER A 34 -5.588 -11.702 -0.019 1.00 0.00 C ATOM 299 O SER A 34 -5.004 -12.595 -0.631 1.00 0.00 O ATOM 300 CB SER A 34 -5.371 -11.226 2.438 1.00 0.00 C ATOM 301 OG SER A 34 -6.795 -11.208 2.497 1.00 0.00 O ATOM 0 H SER A 34 -5.794 -9.017 1.235 1.00 0.00 H new ATOM 0 HA SER A 34 -3.790 -11.121 1.005 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.008 -12.213 2.725 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.969 -10.516 3.161 1.00 0.00 H new ATOM 0 HG SER A 34 -7.128 -10.377 2.099 1.00 0.00 H new ATOM 306 N GLU A 35 -6.858 -11.373 -0.202 1.00 0.00 N ATOM 307 CA GLU A 35 -7.679 -12.070 -1.176 1.00 0.00 C ATOM 308 C GLU A 35 -7.205 -11.750 -2.595 1.00 0.00 C ATOM 309 O GLU A 35 -7.489 -12.497 -3.530 1.00 0.00 O ATOM 310 CB GLU A 35 -9.158 -11.719 -0.999 1.00 0.00 C ATOM 311 CG GLU A 35 -9.822 -12.641 0.024 1.00 0.00 C ATOM 312 CD GLU A 35 -10.467 -13.848 -0.663 1.00 0.00 C ATOM 313 OE1 GLU A 35 -11.667 -13.819 -0.970 1.00 0.00 O ATOM 314 OE2 GLU A 35 -9.673 -14.843 -0.877 1.00 0.00 O ATOM 0 H GLU A 35 -7.339 -10.632 0.308 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.573 -13.142 -1.011 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.253 -10.683 -0.675 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.672 -11.802 -1.956 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.081 -12.982 0.746 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.578 -12.088 0.581 1.00 0.00 H new ATOM 320 N LYS A 36 -6.494 -10.638 -2.711 1.00 0.00 N ATOM 321 CA LYS A 36 -5.979 -10.210 -4.000 1.00 0.00 C ATOM 322 C LYS A 36 -4.564 -10.761 -4.187 1.00 0.00 C ATOM 323 O LYS A 36 -4.281 -11.431 -5.179 1.00 0.00 O ATOM 324 CB LYS A 36 -6.070 -8.689 -4.135 1.00 0.00 C ATOM 325 CG LYS A 36 -5.251 -8.194 -5.328 1.00 0.00 C ATOM 326 CD LYS A 36 -5.524 -6.715 -5.608 1.00 0.00 C ATOM 327 CE LYS A 36 -5.053 -6.325 -7.009 1.00 0.00 C ATOM 328 NZ LYS A 36 -3.664 -6.783 -7.237 1.00 0.00 N ATOM 0 H LYS A 36 -6.263 -10.020 -1.933 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.589 -10.615 -4.808 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.112 -8.393 -4.257 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.709 -8.217 -3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.189 -8.340 -5.130 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.494 -8.785 -6.211 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.591 -6.514 -5.510 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.015 -6.101 -4.865 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.714 -6.764 -7.756 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -5.110 -5.243 -7.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.071 -5.972 -7.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -3.292 -7.211 -6.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.652 -7.488 -8.001 1.00 0.00 H new ATOM 337 N LEU A 37 -3.712 -10.458 -3.218 1.00 0.00 N ATOM 338 CA LEU A 37 -2.334 -10.915 -3.263 1.00 0.00 C ATOM 339 C LEU A 37 -2.205 -12.214 -2.468 1.00 0.00 C ATOM 340 O LEU A 37 -1.141 -12.511 -1.925 1.00 0.00 O ATOM 341 CB LEU A 37 -1.388 -9.808 -2.794 1.00 0.00 C ATOM 342 CG LEU A 37 -0.499 -9.183 -3.871 1.00 0.00 C ATOM 343 CD1 LEU A 37 -1.344 -8.531 -4.968 1.00 0.00 C ATOM 344 CD2 LEU A 37 0.499 -8.199 -3.255 1.00 0.00 C ATOM 0 H LEU A 37 -3.950 -9.901 -2.397 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.040 -11.140 -4.288 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.984 -9.017 -2.339 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.746 -10.213 -2.012 1.00 0.00 H new ATOM 0 HG LEU A 37 0.081 -9.978 -4.340 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.688 -8.094 -5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.980 -9.284 -5.433 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.966 -7.750 -4.532 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.119 -7.769 -4.042 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.043 -7.403 -2.744 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.133 -8.723 -2.540 1.00 0.00 H new ATOM 355 N HIS A 38 -3.303 -12.955 -2.422 1.00 0.00 N ATOM 356 CA HIS A 38 -3.326 -14.215 -1.700 1.00 0.00 C ATOM 357 C HIS A 38 -2.998 -13.969 -0.226 1.00 0.00 C ATOM 358 O HIS A 38 -2.250 -13.050 0.102 1.00 0.00 O ATOM 359 CB HIS A 38 -2.387 -15.232 -2.354 1.00 0.00 C ATOM 360 CG HIS A 38 -3.070 -16.508 -2.785 1.00 0.00 C ATOM 361 ND1 HIS A 38 -2.561 -17.334 -3.772 1.00 0.00 N ATOM 362 CD2 HIS A 38 -4.225 -17.091 -2.355 1.00 0.00 C ATOM 363 CE1 HIS A 38 -3.382 -18.365 -3.920 1.00 0.00 C ATOM 364 NE2 HIS A 38 -4.413 -18.212 -3.041 1.00 0.00 N ATOM 0 H HIS A 38 -4.183 -12.706 -2.873 1.00 0.00 H new ATOM 0 HA HIS A 38 -4.326 -14.646 -1.746 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.918 -14.771 -3.223 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.589 -15.478 -1.653 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.877 -16.706 -1.585 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -3.256 -19.182 -4.615 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -5.199 -18.853 -2.929 1.00 0.00 H new ATOM 371 N ILE A 39 -3.575 -14.808 0.623 1.00 0.00 N ATOM 372 CA ILE A 39 -3.353 -14.691 2.054 1.00 0.00 C ATOM 373 C ILE A 39 -1.898 -14.300 2.311 1.00 0.00 C ATOM 374 O ILE A 39 -0.980 -15.044 1.964 1.00 0.00 O ATOM 375 CB ILE A 39 -3.780 -15.977 2.767 1.00 0.00 C ATOM 376 CG1 ILE A 39 -3.298 -15.984 4.219 1.00 0.00 C ATOM 377 CG2 ILE A 39 -3.306 -17.214 2.000 1.00 0.00 C ATOM 378 CD1 ILE A 39 -4.472 -16.158 5.185 1.00 0.00 C ATOM 0 H ILE A 39 -4.195 -15.570 0.347 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.973 -13.899 2.473 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.869 -16.010 2.788 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.580 -16.791 4.364 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -2.777 -15.052 4.438 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.623 -18.113 2.528 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.739 -17.210 1.000 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.219 -17.201 1.925 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.102 -16.160 6.210 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.176 -15.336 5.054 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.975 -17.103 4.979 1.00 0.00 H new ATOM 389 N SER A 40 -1.730 -13.134 2.918 1.00 0.00 N ATOM 390 CA SER A 40 -0.400 -12.635 3.225 1.00 0.00 C ATOM 391 C SER A 40 -0.496 -11.244 3.855 1.00 0.00 C ATOM 392 O SER A 40 0.261 -10.343 3.498 1.00 0.00 O ATOM 393 CB SER A 40 0.475 -12.590 1.971 1.00 0.00 C ATOM 394 OG SER A 40 1.779 -13.112 2.211 1.00 0.00 O ATOM 0 H SER A 40 -2.493 -12.521 3.205 1.00 0.00 H new ATOM 0 HA SER A 40 0.066 -13.318 3.935 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.003 -13.161 1.175 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.555 -11.561 1.622 1.00 0.00 H new ATOM 0 HG SER A 40 2.306 -13.067 1.386 1.00 0.00 H new ATOM 399 N ILE A 41 -1.434 -11.113 4.782 1.00 0.00 N ATOM 400 CA ILE A 41 -1.639 -9.847 5.465 1.00 0.00 C ATOM 401 C ILE A 41 -0.353 -9.451 6.193 1.00 0.00 C ATOM 402 O ILE A 41 0.057 -8.292 6.150 1.00 0.00 O ATOM 403 CB ILE A 41 -2.864 -9.923 6.378 1.00 0.00 C ATOM 404 CG1 ILE A 41 -4.160 -9.851 5.566 1.00 0.00 C ATOM 405 CG2 ILE A 41 -2.807 -8.846 7.464 1.00 0.00 C ATOM 406 CD1 ILE A 41 -5.363 -9.597 6.476 1.00 0.00 C ATOM 0 H ILE A 41 -2.060 -11.863 5.076 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.855 -9.057 4.746 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.854 -10.889 6.882 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.085 -9.055 4.825 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.303 -10.783 5.019 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.690 -8.922 8.099 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.911 -8.987 8.069 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.779 -7.861 6.998 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -6.271 -9.550 5.874 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -5.449 -10.407 7.200 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -5.228 -8.652 7.003 1.00 0.00 H new ATOM 417 N LYS A 42 0.249 -10.436 6.843 1.00 0.00 N ATOM 418 CA LYS A 42 1.480 -10.205 7.578 1.00 0.00 C ATOM 419 C LYS A 42 2.577 -9.771 6.604 1.00 0.00 C ATOM 420 O LYS A 42 3.367 -8.879 6.912 1.00 0.00 O ATOM 421 CB LYS A 42 1.845 -11.437 8.409 1.00 0.00 C ATOM 422 CG LYS A 42 2.600 -11.037 9.680 1.00 0.00 C ATOM 423 CD LYS A 42 2.336 -12.033 10.810 1.00 0.00 C ATOM 424 CE LYS A 42 1.302 -11.483 11.795 1.00 0.00 C ATOM 425 NZ LYS A 42 0.834 -12.552 12.706 1.00 0.00 N ATOM 0 H LYS A 42 -0.093 -11.396 6.876 1.00 0.00 H new ATOM 0 HA LYS A 42 1.351 -9.393 8.294 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.939 -11.982 8.676 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.460 -12.113 7.814 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.669 -10.991 9.473 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.293 -10.039 9.991 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.981 -12.976 10.393 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.267 -12.247 11.336 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.739 -10.669 12.374 1.00 0.00 H new ATOM 0 HE3 LYS A 42 0.456 -11.067 11.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 0.133 -12.162 13.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 0.398 -13.316 12.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.642 -12.931 13.241 1.00 0.00 H new ATOM 434 N THR A 43 2.589 -10.422 5.450 1.00 0.00 N ATOM 435 CA THR A 43 3.577 -10.114 4.430 1.00 0.00 C ATOM 436 C THR A 43 3.523 -8.630 4.065 1.00 0.00 C ATOM 437 O THR A 43 4.558 -8.000 3.848 1.00 0.00 O ATOM 438 CB THR A 43 3.332 -11.042 3.238 1.00 0.00 C ATOM 439 OG1 THR A 43 3.974 -12.259 3.608 1.00 0.00 O ATOM 440 CG2 THR A 43 4.078 -10.593 1.982 1.00 0.00 C ATOM 0 H THR A 43 1.931 -11.160 5.199 1.00 0.00 H new ATOM 0 HA THR A 43 4.589 -10.290 4.795 1.00 0.00 H new ATOM 0 HB THR A 43 2.264 -11.087 3.027 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.457 -13.018 3.267 1.00 0.00 H new ATOM 0 HG21 THR A 43 3.869 -11.286 1.167 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.748 -9.593 1.701 1.00 0.00 H new ATOM 0 HG23 THR A 43 5.150 -10.579 2.181 1.00 0.00 H new ATOM 448 N VAL A 44 2.305 -8.113 4.005 1.00 0.00 N ATOM 449 CA VAL A 44 2.100 -6.714 3.671 1.00 0.00 C ATOM 450 C VAL A 44 2.684 -5.836 4.780 1.00 0.00 C ATOM 451 O VAL A 44 3.154 -4.731 4.520 1.00 0.00 O ATOM 452 CB VAL A 44 0.615 -6.446 3.418 1.00 0.00 C ATOM 453 CG1 VAL A 44 0.359 -4.956 3.179 1.00 0.00 C ATOM 454 CG2 VAL A 44 0.099 -7.287 2.248 1.00 0.00 C ATOM 0 H VAL A 44 1.449 -8.639 4.182 1.00 0.00 H new ATOM 0 HA VAL A 44 2.624 -6.464 2.748 1.00 0.00 H new ATOM 0 HB VAL A 44 0.064 -6.740 4.311 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -0.704 -4.793 3.002 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.672 -4.388 4.055 1.00 0.00 H new ATOM 0 HG13 VAL A 44 0.927 -4.624 2.310 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.959 -7.078 2.089 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.658 -7.038 1.346 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.230 -8.345 2.475 1.00 0.00 H new ATOM 464 N GLU A 45 2.637 -6.364 5.994 1.00 0.00 N ATOM 465 CA GLU A 45 3.156 -5.644 7.145 1.00 0.00 C ATOM 466 C GLU A 45 4.629 -5.293 6.931 1.00 0.00 C ATOM 467 O GLU A 45 5.033 -4.148 7.126 1.00 0.00 O ATOM 468 CB GLU A 45 2.966 -6.452 8.430 1.00 0.00 C ATOM 469 CG GLU A 45 3.173 -5.574 9.665 1.00 0.00 C ATOM 470 CD GLU A 45 4.279 -6.140 10.559 1.00 0.00 C ATOM 471 OE1 GLU A 45 4.479 -7.364 10.599 1.00 0.00 O ATOM 472 OE2 GLU A 45 4.942 -5.259 11.229 1.00 0.00 O ATOM 0 H GLU A 45 2.247 -7.282 6.206 1.00 0.00 H new ATOM 0 HA GLU A 45 2.593 -4.717 7.252 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.965 -6.882 8.449 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.670 -7.284 8.448 1.00 0.00 H new ATOM 0 HG2 GLU A 45 3.432 -4.561 9.357 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.243 -5.508 10.229 1.00 0.00 H new ATOM 478 N THR A 46 5.392 -6.301 6.533 1.00 0.00 N ATOM 479 CA THR A 46 6.812 -6.113 6.291 1.00 0.00 C ATOM 480 C THR A 46 7.032 -5.227 5.062 1.00 0.00 C ATOM 481 O THR A 46 7.794 -4.264 5.115 1.00 0.00 O ATOM 482 CB THR A 46 7.458 -7.495 6.166 1.00 0.00 C ATOM 483 OG1 THR A 46 7.265 -8.084 7.450 1.00 0.00 O ATOM 484 CG2 THR A 46 8.979 -7.420 6.015 1.00 0.00 C ATOM 0 H THR A 46 5.053 -7.250 6.372 1.00 0.00 H new ATOM 0 HA THR A 46 7.288 -5.589 7.120 1.00 0.00 H new ATOM 0 HB THR A 46 7.034 -8.018 5.309 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.652 -8.984 7.459 1.00 0.00 H new ATOM 0 HG21 THR A 46 9.386 -8.427 5.930 1.00 0.00 H new ATOM 0 HG22 THR A 46 9.228 -6.851 5.119 1.00 0.00 H new ATOM 0 HG23 THR A 46 9.407 -6.928 6.888 1.00 0.00 H new ATOM 492 N HIS A 47 6.349 -5.587 3.985 1.00 0.00 N ATOM 493 CA HIS A 47 6.460 -4.836 2.744 1.00 0.00 C ATOM 494 C HIS A 47 6.050 -3.381 2.986 1.00 0.00 C ATOM 495 O HIS A 47 6.704 -2.460 2.500 1.00 0.00 O ATOM 496 CB HIS A 47 5.648 -5.503 1.632 1.00 0.00 C ATOM 497 CG HIS A 47 4.488 -4.675 1.136 1.00 0.00 C ATOM 498 ND1 HIS A 47 3.388 -4.380 1.922 1.00 0.00 N ATOM 499 CD2 HIS A 47 4.269 -4.080 -0.072 1.00 0.00 C ATOM 500 CE1 HIS A 47 2.550 -3.642 1.208 1.00 0.00 C ATOM 501 NE2 HIS A 47 3.098 -3.458 -0.027 1.00 0.00 N ATOM 0 H HIS A 47 5.718 -6.387 3.945 1.00 0.00 H new ATOM 0 HA HIS A 47 7.497 -4.834 2.407 1.00 0.00 H new ATOM 0 HB2 HIS A 47 6.310 -5.721 0.794 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.270 -6.458 1.996 1.00 0.00 H new ATOM 0 HD1 HIS A 47 3.246 -4.680 2.887 1.00 0.00 H new ATOM 0 HD2 HIS A 47 4.936 -4.110 -0.921 1.00 0.00 H new ATOM 0 HE1 HIS A 47 1.600 -3.254 1.545 1.00 0.00 H new ATOM 508 N ARG A 48 4.971 -3.222 3.738 1.00 0.00 N ATOM 509 CA ARG A 48 4.467 -1.895 4.050 1.00 0.00 C ATOM 510 C ARG A 48 5.599 -1.003 4.565 1.00 0.00 C ATOM 511 O ARG A 48 5.731 0.142 4.141 1.00 0.00 O ATOM 512 CB ARG A 48 3.360 -1.961 5.105 1.00 0.00 C ATOM 513 CG ARG A 48 2.803 -0.568 5.403 1.00 0.00 C ATOM 514 CD ARG A 48 2.844 -0.271 6.903 1.00 0.00 C ATOM 515 NE ARG A 48 4.245 -0.118 7.352 1.00 0.00 N ATOM 516 CZ ARG A 48 4.618 -0.006 8.645 1.00 0.00 C ATOM 517 NH1 ARG A 48 3.695 -0.029 9.628 1.00 0.00 N ATOM 518 NH2 ARG A 48 5.900 0.127 8.932 1.00 0.00 N ATOM 0 H ARG A 48 4.432 -3.989 4.140 1.00 0.00 H new ATOM 0 HA ARG A 48 4.056 -1.473 3.133 1.00 0.00 H new ATOM 0 HB2 ARG A 48 2.557 -2.610 4.755 1.00 0.00 H new ATOM 0 HB3 ARG A 48 3.752 -2.404 6.021 1.00 0.00 H new ATOM 0 HG2 ARG A 48 3.382 0.182 4.864 1.00 0.00 H new ATOM 0 HG3 ARG A 48 1.777 -0.498 5.043 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.284 0.639 7.117 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.363 -1.079 7.455 1.00 0.00 H new ATOM 0 HE ARG A 48 4.975 -0.096 6.640 1.00 0.00 H new ATOM 0 HH11 ARG A 48 2.707 -0.132 9.397 1.00 0.00 H new ATOM 0 HH12 ARG A 48 3.985 0.056 10.602 1.00 0.00 H new ATOM 0 HH21 ARG A 48 6.591 0.144 8.182 1.00 0.00 H new ATOM 0 HH22 ARG A 48 6.199 0.213 9.903 1.00 0.00 H new ATOM 528 N MET A 49 6.388 -1.565 5.469 1.00 0.00 N ATOM 529 CA MET A 49 7.504 -0.837 6.043 1.00 0.00 C ATOM 530 C MET A 49 8.500 -0.415 4.962 1.00 0.00 C ATOM 531 O MET A 49 9.032 0.693 5.001 1.00 0.00 O ATOM 532 CB MET A 49 8.213 -1.718 7.076 1.00 0.00 C ATOM 533 CG MET A 49 9.329 -0.946 7.783 1.00 0.00 C ATOM 534 SD MET A 49 9.091 -1.012 9.550 1.00 0.00 S ATOM 535 CE MET A 49 10.545 -0.131 10.092 1.00 0.00 C ATOM 0 H MET A 49 6.275 -2.517 5.818 1.00 0.00 H new ATOM 0 HA MET A 49 7.117 0.062 6.523 1.00 0.00 H new ATOM 0 HB2 MET A 49 7.491 -2.075 7.811 1.00 0.00 H new ATOM 0 HB3 MET A 49 8.629 -2.597 6.585 1.00 0.00 H new ATOM 0 HG2 MET A 49 10.298 -1.371 7.522 1.00 0.00 H new ATOM 0 HG3 MET A 49 9.335 0.091 7.447 1.00 0.00 H new ATOM 0 HE1 MET A 49 10.554 -0.080 11.181 1.00 0.00 H new ATOM 0 HE2 MET A 49 11.437 -0.653 9.746 1.00 0.00 H new ATOM 0 HE3 MET A 49 10.533 0.879 9.681 1.00 0.00 H new ATOM 543 N ASN A 50 8.722 -1.323 4.023 1.00 0.00 N ATOM 544 CA ASN A 50 9.646 -1.058 2.931 1.00 0.00 C ATOM 545 C ASN A 50 9.218 0.218 2.204 1.00 0.00 C ATOM 546 O ASN A 50 10.035 1.107 1.970 1.00 0.00 O ATOM 547 CB ASN A 50 9.641 -2.204 1.917 1.00 0.00 C ATOM 548 CG ASN A 50 10.780 -2.048 0.909 1.00 0.00 C ATOM 549 OD1 ASN A 50 11.154 -0.954 0.519 1.00 0.00 O ATOM 550 ND2 ASN A 50 11.311 -3.201 0.508 1.00 0.00 N ATOM 0 H ASN A 50 8.279 -2.242 3.995 1.00 0.00 H new ATOM 0 HA ASN A 50 10.646 -0.953 3.353 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.740 -3.156 2.438 1.00 0.00 H new ATOM 0 HB3 ASN A 50 8.686 -2.226 1.392 1.00 0.00 H new ATOM 0 HD21 ASN A 50 12.078 -3.203 -0.165 1.00 0.00 H new ATOM 0 HD22 ASN A 50 10.951 -4.083 0.874 1.00 0.00 H new ATOM 556 N MET A 51 7.938 0.269 1.868 1.00 0.00 N ATOM 557 CA MET A 51 7.391 1.422 1.173 1.00 0.00 C ATOM 558 C MET A 51 7.591 2.700 1.990 1.00 0.00 C ATOM 559 O MET A 51 7.871 3.759 1.434 1.00 0.00 O ATOM 560 CB MET A 51 5.897 1.205 0.918 1.00 0.00 C ATOM 561 CG MET A 51 5.673 0.090 -0.105 1.00 0.00 C ATOM 562 SD MET A 51 4.862 -1.298 0.672 1.00 0.00 S ATOM 563 CE MET A 51 3.284 -0.559 1.058 1.00 0.00 C ATOM 0 H MET A 51 7.263 -0.470 2.064 1.00 0.00 H new ATOM 0 HA MET A 51 7.917 1.534 0.225 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.398 0.951 1.853 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.448 2.130 0.557 1.00 0.00 H new ATOM 0 HG2 MET A 51 5.066 0.460 -0.932 1.00 0.00 H new ATOM 0 HG3 MET A 51 6.628 -0.225 -0.526 1.00 0.00 H new ATOM 0 HE1 MET A 51 2.717 -1.229 1.704 1.00 0.00 H new ATOM 0 HE2 MET A 51 3.442 0.390 1.570 1.00 0.00 H new ATOM 0 HE3 MET A 51 2.728 -0.386 0.137 1.00 0.00 H new ATOM 571 N MET A 52 7.436 2.556 3.299 1.00 0.00 N ATOM 572 CA MET A 52 7.595 3.687 4.198 1.00 0.00 C ATOM 573 C MET A 52 9.058 4.132 4.267 1.00 0.00 C ATOM 574 O MET A 52 9.356 5.223 4.749 1.00 0.00 O ATOM 575 CB MET A 52 7.113 3.297 5.597 1.00 0.00 C ATOM 576 CG MET A 52 5.656 3.713 5.810 1.00 0.00 C ATOM 577 SD MET A 52 4.563 2.475 5.129 1.00 0.00 S ATOM 578 CE MET A 52 4.414 3.081 3.456 1.00 0.00 C ATOM 0 H MET A 52 7.203 1.675 3.757 1.00 0.00 H new ATOM 0 HA MET A 52 7.001 4.517 3.817 1.00 0.00 H new ATOM 0 HB2 MET A 52 7.211 2.220 5.732 1.00 0.00 H new ATOM 0 HB3 MET A 52 7.744 3.771 6.349 1.00 0.00 H new ATOM 0 HG2 MET A 52 5.457 3.840 6.874 1.00 0.00 H new ATOM 0 HG3 MET A 52 5.470 4.676 5.334 1.00 0.00 H new ATOM 0 HE1 MET A 52 4.482 2.246 2.759 1.00 0.00 H new ATOM 0 HE2 MET A 52 3.452 3.579 3.334 1.00 0.00 H new ATOM 0 HE3 MET A 52 5.217 3.789 3.253 1.00 0.00 H new ATOM 586 N ARG A 53 9.930 3.262 3.779 1.00 0.00 N ATOM 587 CA ARG A 53 11.354 3.551 3.779 1.00 0.00 C ATOM 588 C ARG A 53 11.762 4.209 2.461 1.00 0.00 C ATOM 589 O ARG A 53 12.719 4.982 2.418 1.00 0.00 O ATOM 590 CB ARG A 53 12.176 2.275 3.980 1.00 0.00 C ATOM 591 CG ARG A 53 12.975 2.338 5.283 1.00 0.00 C ATOM 592 CD ARG A 53 13.062 0.959 5.941 1.00 0.00 C ATOM 593 NE ARG A 53 14.467 0.653 6.291 1.00 0.00 N ATOM 594 CZ ARG A 53 15.454 0.486 5.386 1.00 0.00 C ATOM 595 NH1 ARG A 53 15.199 0.596 4.065 1.00 0.00 N ATOM 596 NH2 ARG A 53 16.674 0.216 5.811 1.00 0.00 N ATOM 0 H ARG A 53 9.678 2.357 3.381 1.00 0.00 H new ATOM 0 HA ARG A 53 11.553 4.232 4.606 1.00 0.00 H new ATOM 0 HB2 ARG A 53 11.513 1.410 3.997 1.00 0.00 H new ATOM 0 HB3 ARG A 53 12.856 2.139 3.139 1.00 0.00 H new ATOM 0 HG2 ARG A 53 13.979 2.712 5.080 1.00 0.00 H new ATOM 0 HG3 ARG A 53 12.504 3.043 5.968 1.00 0.00 H new ATOM 0 HD2 ARG A 53 12.442 0.935 6.837 1.00 0.00 H new ATOM 0 HD3 ARG A 53 12.673 0.199 5.264 1.00 0.00 H new ATOM 0 HE ARG A 53 14.704 0.563 7.279 1.00 0.00 H new ATOM 0 HH11 ARG A 53 14.254 0.807 3.744 1.00 0.00 H new ATOM 0 HH12 ARG A 53 15.951 0.468 3.388 1.00 0.00 H new ATOM 0 HH21 ARG A 53 16.860 0.136 6.811 1.00 0.00 H new ATOM 0 HH22 ARG A 53 17.431 0.087 5.140 1.00 0.00 H new ATOM 606 N LYS A 54 11.017 3.881 1.416 1.00 0.00 N ATOM 607 CA LYS A 54 11.289 4.430 0.099 1.00 0.00 C ATOM 608 C LYS A 54 10.504 5.731 -0.078 1.00 0.00 C ATOM 609 O LYS A 54 11.080 6.771 -0.394 1.00 0.00 O ATOM 610 CB LYS A 54 11.006 3.389 -0.986 1.00 0.00 C ATOM 611 CG LYS A 54 12.212 2.471 -1.193 1.00 0.00 C ATOM 612 CD LYS A 54 13.366 3.225 -1.859 1.00 0.00 C ATOM 613 CE LYS A 54 13.616 2.702 -3.275 1.00 0.00 C ATOM 614 NZ LYS A 54 15.058 2.766 -3.603 1.00 0.00 N ATOM 0 H LYS A 54 10.224 3.241 1.455 1.00 0.00 H new ATOM 0 HA LYS A 54 12.346 4.678 0.001 1.00 0.00 H new ATOM 0 HB2 LYS A 54 10.136 2.795 -0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 54 10.762 3.891 -1.922 1.00 0.00 H new ATOM 0 HG2 LYS A 54 12.539 2.072 -0.233 1.00 0.00 H new ATOM 0 HG3 LYS A 54 11.924 1.620 -1.810 1.00 0.00 H new ATOM 0 HD2 LYS A 54 13.136 4.290 -1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 54 14.271 3.114 -1.261 1.00 0.00 H new ATOM 0 HE2 LYS A 54 13.263 1.674 -3.357 1.00 0.00 H new ATOM 0 HE3 LYS A 54 13.047 3.292 -3.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 15.211 2.408 -4.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 15.384 3.752 -3.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 15.594 2.184 -2.928 1.00 0.00 H new ATOM 623 N LEU A 55 9.200 5.633 0.134 1.00 0.00 N ATOM 624 CA LEU A 55 8.329 6.788 0.002 1.00 0.00 C ATOM 625 C LEU A 55 8.561 7.733 1.183 1.00 0.00 C ATOM 626 O LEU A 55 8.288 8.927 1.089 1.00 0.00 O ATOM 627 CB LEU A 55 6.873 6.345 -0.156 1.00 0.00 C ATOM 628 CG LEU A 55 6.596 5.332 -1.267 1.00 0.00 C ATOM 629 CD1 LEU A 55 6.407 3.927 -0.692 1.00 0.00 C ATOM 630 CD2 LEU A 55 5.404 5.766 -2.123 1.00 0.00 C ATOM 0 H LEU A 55 8.725 4.770 0.397 1.00 0.00 H new ATOM 0 HA LEU A 55 8.568 7.345 -0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.540 5.917 0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.263 7.230 -0.338 1.00 0.00 H new ATOM 0 HG LEU A 55 7.466 5.298 -1.922 1.00 0.00 H new ATOM 0 HD11 LEU A 55 6.211 3.225 -1.503 1.00 0.00 H new ATOM 0 HD12 LEU A 55 7.311 3.626 -0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.564 3.927 -0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.230 5.027 -2.905 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.516 5.847 -1.496 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.616 6.733 -2.578 1.00 0.00 H new ATOM 641 N GLN A 56 9.061 7.161 2.268 1.00 0.00 N ATOM 642 CA GLN A 56 9.333 7.937 3.466 1.00 0.00 C ATOM 643 C GLN A 56 8.028 8.479 4.053 1.00 0.00 C ATOM 644 O GLN A 56 8.044 9.426 4.838 1.00 0.00 O ATOM 645 CB GLN A 56 10.315 9.072 3.173 1.00 0.00 C ATOM 646 CG GLN A 56 11.747 8.542 3.058 1.00 0.00 C ATOM 647 CD GLN A 56 12.754 9.564 3.586 1.00 0.00 C ATOM 648 OE1 GLN A 56 12.410 10.669 3.976 1.00 0.00 O ATOM 649 NE2 GLN A 56 14.014 9.139 3.575 1.00 0.00 N ATOM 0 H GLN A 56 9.285 6.169 2.343 1.00 0.00 H new ATOM 0 HA GLN A 56 9.797 7.282 4.203 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.033 9.572 2.246 1.00 0.00 H new ATOM 0 HB3 GLN A 56 10.262 9.818 3.966 1.00 0.00 H new ATOM 0 HG2 GLN A 56 11.840 7.612 3.618 1.00 0.00 H new ATOM 0 HG3 GLN A 56 11.970 8.311 2.016 1.00 0.00 H new ATOM 0 HE21 GLN A 56 14.233 8.202 3.236 1.00 0.00 H new ATOM 0 HE22 GLN A 56 14.761 9.750 3.906 1.00 0.00 H new ATOM 656 N VAL A 57 6.931 7.855 3.651 1.00 0.00 N ATOM 657 CA VAL A 57 5.621 8.264 4.130 1.00 0.00 C ATOM 658 C VAL A 57 5.475 7.874 5.602 1.00 0.00 C ATOM 659 O VAL A 57 6.469 7.739 6.313 1.00 0.00 O ATOM 660 CB VAL A 57 4.529 7.663 3.240 1.00 0.00 C ATOM 661 CG1 VAL A 57 4.813 7.938 1.763 1.00 0.00 C ATOM 662 CG2 VAL A 57 4.376 6.163 3.499 1.00 0.00 C ATOM 0 H VAL A 57 6.922 7.070 3.000 1.00 0.00 H new ATOM 0 HA VAL A 57 5.513 9.347 4.070 1.00 0.00 H new ATOM 0 HB VAL A 57 3.585 8.145 3.495 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.023 7.501 1.153 1.00 0.00 H new ATOM 0 HG12 VAL A 57 4.849 9.014 1.594 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.770 7.496 1.488 1.00 0.00 H new ATOM 0 HG21 VAL A 57 3.594 5.760 2.855 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.318 5.659 3.285 1.00 0.00 H new ATOM 0 HG23 VAL A 57 4.106 6.000 4.542 1.00 0.00 H new ATOM 672 N HIS A 58 4.227 7.703 6.014 1.00 0.00 N ATOM 673 CA HIS A 58 3.938 7.332 7.389 1.00 0.00 C ATOM 674 C HIS A 58 3.505 5.864 7.442 1.00 0.00 C ATOM 675 O HIS A 58 4.132 5.053 8.124 1.00 0.00 O ATOM 676 CB HIS A 58 2.905 8.277 8.002 1.00 0.00 C ATOM 677 CG HIS A 58 3.259 8.760 9.388 1.00 0.00 C ATOM 678 ND1 HIS A 58 3.869 9.978 9.626 1.00 0.00 N ATOM 679 CD2 HIS A 58 3.080 8.173 10.607 1.00 0.00 C ATOM 680 CE1 HIS A 58 4.047 10.110 10.932 1.00 0.00 C ATOM 681 NE2 HIS A 58 3.558 8.990 11.539 1.00 0.00 N ATOM 0 H HIS A 58 3.405 7.814 5.420 1.00 0.00 H new ATOM 0 HA HIS A 58 4.839 7.433 7.994 1.00 0.00 H new ATOM 0 HB2 HIS A 58 2.784 9.140 7.348 1.00 0.00 H new ATOM 0 HB3 HIS A 58 1.941 7.769 8.041 1.00 0.00 H new ATOM 0 HD2 HIS A 58 2.627 7.209 10.784 1.00 0.00 H new ATOM 0 HE1 HIS A 58 4.500 10.955 11.429 1.00 0.00 H new ATOM 0 HE2 HIS A 58 3.559 8.810 12.543 1.00 0.00 H new ATOM 688 N LYS A 59 2.437 5.568 6.718 1.00 0.00 N ATOM 689 CA LYS A 59 1.913 4.213 6.675 1.00 0.00 C ATOM 690 C LYS A 59 1.129 4.016 5.376 1.00 0.00 C ATOM 691 O LYS A 59 1.389 4.690 4.381 1.00 0.00 O ATOM 692 CB LYS A 59 1.100 3.914 7.936 1.00 0.00 C ATOM 693 CG LYS A 59 1.454 2.538 8.501 1.00 0.00 C ATOM 694 CD LYS A 59 1.293 2.513 10.024 1.00 0.00 C ATOM 695 CE LYS A 59 -0.180 2.383 10.416 1.00 0.00 C ATOM 696 NZ LYS A 59 -0.338 1.414 11.523 1.00 0.00 N ATOM 0 H LYS A 59 1.919 6.243 6.156 1.00 0.00 H new ATOM 0 HA LYS A 59 2.727 3.488 6.669 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.292 4.680 8.687 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.036 3.954 7.705 1.00 0.00 H new ATOM 0 HG2 LYS A 59 0.813 1.780 8.051 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.481 2.285 8.236 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.859 1.679 10.440 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.708 3.425 10.452 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -0.569 3.355 10.718 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -0.764 2.059 9.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -1.344 1.338 11.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.015 0.483 11.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.204 1.739 12.349 1.00 0.00 H new ATOM 705 N VAL A 60 0.184 3.088 5.428 1.00 0.00 N ATOM 706 CA VAL A 60 -0.640 2.793 4.268 1.00 0.00 C ATOM 707 C VAL A 60 -1.555 3.985 3.981 1.00 0.00 C ATOM 708 O VAL A 60 -1.830 4.296 2.823 1.00 0.00 O ATOM 709 CB VAL A 60 -1.409 1.489 4.491 1.00 0.00 C ATOM 710 CG1 VAL A 60 -2.288 1.158 3.283 1.00 0.00 C ATOM 711 CG2 VAL A 60 -0.453 0.336 4.806 1.00 0.00 C ATOM 0 H VAL A 60 -0.029 2.531 6.255 1.00 0.00 H new ATOM 0 HA VAL A 60 -0.018 2.641 3.386 1.00 0.00 H new ATOM 0 HB VAL A 60 -2.062 1.628 5.353 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.824 0.227 3.467 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -3.005 1.963 3.123 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.662 1.048 2.397 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.025 -0.579 4.960 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.236 0.197 3.973 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.111 0.568 5.709 1.00 0.00 H new ATOM 721 N THR A 61 -2.001 4.621 5.055 1.00 0.00 N ATOM 722 CA THR A 61 -2.878 5.772 4.933 1.00 0.00 C ATOM 723 C THR A 61 -2.199 6.878 4.122 1.00 0.00 C ATOM 724 O THR A 61 -2.742 7.339 3.118 1.00 0.00 O ATOM 725 CB THR A 61 -3.280 6.212 6.343 1.00 0.00 C ATOM 726 OG1 THR A 61 -2.039 6.482 6.988 1.00 0.00 O ATOM 727 CG2 THR A 61 -3.886 5.071 7.162 1.00 0.00 C ATOM 0 H THR A 61 -1.771 4.360 6.014 1.00 0.00 H new ATOM 0 HA THR A 61 -3.785 5.521 4.384 1.00 0.00 H new ATOM 0 HB THR A 61 -3.996 7.031 6.278 1.00 0.00 H new ATOM 0 HG1 THR A 61 -2.206 6.776 7.908 1.00 0.00 H new ATOM 0 HG21 THR A 61 -4.154 5.437 8.153 1.00 0.00 H new ATOM 0 HG22 THR A 61 -4.778 4.697 6.660 1.00 0.00 H new ATOM 0 HG23 THR A 61 -3.158 4.265 7.257 1.00 0.00 H new ATOM 735 N GLU A 62 -1.023 7.269 4.585 1.00 0.00 N ATOM 736 CA GLU A 62 -0.263 8.312 3.915 1.00 0.00 C ATOM 737 C GLU A 62 0.205 7.827 2.542 1.00 0.00 C ATOM 738 O GLU A 62 0.282 8.611 1.595 1.00 0.00 O ATOM 739 CB GLU A 62 0.922 8.764 4.771 1.00 0.00 C ATOM 740 CG GLU A 62 1.082 10.285 4.727 1.00 0.00 C ATOM 741 CD GLU A 62 1.697 10.733 3.400 1.00 0.00 C ATOM 742 OE1 GLU A 62 2.585 10.050 2.866 1.00 0.00 O ATOM 743 OE2 GLU A 62 1.222 11.832 2.922 1.00 0.00 O ATOM 0 H GLU A 62 -0.576 6.883 5.417 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.914 9.174 3.772 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.775 8.440 5.801 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.835 8.288 4.414 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.110 10.761 4.861 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.713 10.612 5.553 1.00 0.00 H new ATOM 749 N LEU A 63 0.505 6.538 2.474 1.00 0.00 N ATOM 750 CA LEU A 63 0.964 5.940 1.232 1.00 0.00 C ATOM 751 C LEU A 63 -0.135 6.064 0.175 1.00 0.00 C ATOM 752 O LEU A 63 0.135 6.431 -0.967 1.00 0.00 O ATOM 753 CB LEU A 63 1.429 4.503 1.469 1.00 0.00 C ATOM 754 CG LEU A 63 2.004 3.775 0.254 1.00 0.00 C ATOM 755 CD1 LEU A 63 3.170 4.557 -0.354 1.00 0.00 C ATOM 756 CD2 LEU A 63 2.400 2.340 0.610 1.00 0.00 C ATOM 0 H LEU A 63 0.439 5.891 3.260 1.00 0.00 H new ATOM 0 HA LEU A 63 1.835 6.474 0.852 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.185 4.512 2.254 1.00 0.00 H new ATOM 0 HB3 LEU A 63 0.584 3.927 1.847 1.00 0.00 H new ATOM 0 HG LEU A 63 1.226 3.715 -0.507 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.560 4.017 -1.216 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.823 5.541 -0.669 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.959 4.671 0.390 1.00 0.00 H new ATOM 0 HD21 LEU A 63 2.806 1.845 -0.272 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.154 2.355 1.397 1.00 0.00 H new ATOM 0 HD23 LEU A 63 1.522 1.796 0.959 1.00 0.00 H new ATOM 767 N LEU A 64 -1.353 5.752 0.595 1.00 0.00 N ATOM 768 CA LEU A 64 -2.494 5.824 -0.302 1.00 0.00 C ATOM 769 C LEU A 64 -2.567 7.224 -0.916 1.00 0.00 C ATOM 770 O LEU A 64 -2.806 7.367 -2.115 1.00 0.00 O ATOM 771 CB LEU A 64 -3.773 5.404 0.424 1.00 0.00 C ATOM 772 CG LEU A 64 -4.051 3.901 0.477 1.00 0.00 C ATOM 773 CD1 LEU A 64 -2.800 3.098 0.115 1.00 0.00 C ATOM 774 CD2 LEU A 64 -4.617 3.496 1.841 1.00 0.00 C ATOM 0 H LEU A 64 -1.574 5.449 1.544 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.376 5.120 -1.126 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -3.728 5.781 1.446 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -4.619 5.893 -0.059 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.810 3.668 -0.270 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -3.026 2.033 0.161 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -2.480 3.358 -0.894 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -2.002 3.330 0.820 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -4.806 2.423 1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.899 3.746 2.622 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -5.550 4.030 2.021 1.00 0.00 H new ATOM 785 N ASN A 65 -2.356 8.219 -0.068 1.00 0.00 N ATOM 786 CA ASN A 65 -2.396 9.602 -0.512 1.00 0.00 C ATOM 787 C ASN A 65 -1.227 9.860 -1.467 1.00 0.00 C ATOM 788 O ASN A 65 -1.259 10.807 -2.251 1.00 0.00 O ATOM 789 CB ASN A 65 -2.263 10.564 0.669 1.00 0.00 C ATOM 790 CG ASN A 65 -3.332 10.285 1.727 1.00 0.00 C ATOM 791 OD1 ASN A 65 -3.936 9.225 1.772 1.00 0.00 O ATOM 792 ND2 ASN A 65 -3.533 11.291 2.574 1.00 0.00 N ATOM 0 H ASN A 65 -2.157 8.095 0.925 1.00 0.00 H new ATOM 0 HA ASN A 65 -3.352 9.770 -1.007 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -1.272 10.465 1.113 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -2.354 11.592 0.317 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -4.227 11.202 3.316 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -2.993 12.152 2.481 1.00 0.00 H new ATOM 798 N CYS A 66 -0.223 9.000 -1.366 1.00 0.00 N ATOM 799 CA CYS A 66 0.952 9.123 -2.210 1.00 0.00 C ATOM 800 C CYS A 66 0.631 8.511 -3.575 1.00 0.00 C ATOM 801 O CYS A 66 0.744 9.180 -4.602 1.00 0.00 O ATOM 802 CB CYS A 66 2.180 8.474 -1.567 1.00 0.00 C ATOM 803 SG CYS A 66 3.258 9.759 -0.837 1.00 0.00 S ATOM 0 H CYS A 66 -0.200 8.217 -0.713 1.00 0.00 H new ATOM 0 HA CYS A 66 1.203 10.176 -2.337 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.867 7.769 -0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 66 2.733 7.905 -2.314 1.00 0.00 H new ATOM 0 HG CYS A 66 4.456 9.281 -0.677 1.00 0.00 H new ATOM 808 N ALA A 67 0.237 7.247 -3.542 1.00 0.00 N ATOM 809 CA ALA A 67 -0.101 6.537 -4.765 1.00 0.00 C ATOM 810 C ALA A 67 -1.356 7.159 -5.378 1.00 0.00 C ATOM 811 O ALA A 67 -1.537 7.128 -6.597 1.00 0.00 O ATOM 812 CB ALA A 67 -0.278 5.048 -4.458 1.00 0.00 C ATOM 0 H ALA A 67 0.144 6.696 -2.689 1.00 0.00 H new ATOM 0 HA ALA A 67 0.702 6.626 -5.496 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.531 4.515 -5.374 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.650 4.648 -4.050 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -1.079 4.919 -3.730 1.00 0.00 H new ATOM 818 N ARG A 68 -2.192 7.708 -4.510 1.00 0.00 N ATOM 819 CA ARG A 68 -3.426 8.336 -4.953 1.00 0.00 C ATOM 820 C ARG A 68 -3.118 9.604 -5.752 1.00 0.00 C ATOM 821 O ARG A 68 -3.455 9.695 -6.933 1.00 0.00 O ATOM 822 CB ARG A 68 -4.319 8.695 -3.764 1.00 0.00 C ATOM 823 CG ARG A 68 -5.548 9.483 -4.220 1.00 0.00 C ATOM 824 CD ARG A 68 -6.576 8.564 -4.880 1.00 0.00 C ATOM 825 NE ARG A 68 -6.067 8.092 -6.187 1.00 0.00 N ATOM 826 CZ ARG A 68 -6.063 8.837 -7.312 1.00 0.00 C ATOM 827 NH1 ARG A 68 -6.542 10.099 -7.299 1.00 0.00 N ATOM 828 NH2 ARG A 68 -5.584 8.315 -8.426 1.00 0.00 N ATOM 0 H ARG A 68 -2.040 7.731 -3.502 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.953 7.622 -5.586 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -4.635 7.785 -3.254 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -3.752 9.284 -3.043 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -6.000 9.985 -3.365 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -5.246 10.260 -4.922 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -6.784 7.712 -4.232 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -7.517 9.097 -5.018 1.00 0.00 H new ATOM 0 HE ARG A 68 -5.696 7.144 -6.241 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -6.910 10.496 -6.435 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -6.535 10.656 -8.154 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -5.224 7.361 -8.428 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -5.574 8.866 -9.284 1.00 0.00 H new