USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 586 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 55 THR OG1 : rot 142:sc= 1.01 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.757 USER MOD Set 2.1: A 7 THR OG1 : rot 170:sc= 0.688 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0125 USER MOD Single : A 1 MET CE :methyl 177:sc= 0 (180deg=-0.00945) USER MOD Single : A 1 MET N :NH3+ -168:sc= 0.925 (180deg=0.754) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 1.17 (180deg=1.14) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.232 USER MOD Single : A 25 ASN : amide:sc= -0.11 K(o=-0.11,f=-2.3!) USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= 2.21 (180deg=1.59) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.238 K(o=-0.24,f=-2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 41 GLN : amide:sc= 1.37 K(o=1.4,f=-1.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 59 TYR OH : rot 130:sc= 0.435 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 104:sc= 0.672 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.119 X(o=-0.12,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.074 -4.055 -3.563 1.00 0.78 N ATOM 2 CA MET A 1 12.711 -4.203 -2.136 1.00 0.70 C ATOM 3 C MET A 1 11.419 -4.937 -2.024 1.00 0.62 C ATOM 4 O MET A 1 10.428 -4.672 -2.704 1.00 0.68 O ATOM 5 CB MET A 1 12.569 -2.772 -1.590 1.00 0.75 C ATOM 6 CG MET A 1 12.321 -2.510 -0.104 1.00 0.79 C ATOM 7 SD MET A 1 12.403 -0.789 0.477 1.00 1.10 S ATOM 8 CE MET A 1 10.687 -0.355 0.069 1.00 0.84 C ATOM 0 H1 MET A 1 14.059 -3.730 -3.639 1.00 0.78 H new ATOM 0 H2 MET A 1 12.974 -4.972 -4.044 1.00 0.78 H new ATOM 0 H3 MET A 1 12.444 -3.359 -4.011 1.00 0.78 H new ATOM 0 HA MET A 1 13.458 -4.766 -1.577 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.480 -2.237 -1.859 1.00 0.75 H new ATOM 0 HB3 MET A 1 11.751 -2.303 -2.136 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.335 -2.901 0.145 1.00 0.79 H new ATOM 0 HG3 MET A 1 13.047 -3.091 0.465 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.483 0.666 0.392 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.539 -0.431 -1.008 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.008 -1.039 0.578 1.00 0.84 H new ATOM 20 N GLN A 2 11.286 -5.995 -1.205 1.00 0.59 N ATOM 21 CA GLN A 2 10.040 -6.682 -1.067 1.00 0.56 C ATOM 22 C GLN A 2 9.318 -6.040 0.068 1.00 0.50 C ATOM 23 O GLN A 2 9.933 -5.814 1.108 1.00 0.60 O ATOM 24 CB GLN A 2 10.336 -8.172 -0.830 1.00 0.71 C ATOM 25 CG GLN A 2 9.167 -9.006 -0.306 1.00 1.15 C ATOM 26 CD GLN A 2 9.531 -10.468 -0.089 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.699 -10.901 1.050 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.780 -11.258 -1.167 1.00 1.72 N ATOM 0 H GLN A 2 12.043 -6.375 -0.637 1.00 0.59 H new ATOM 0 HA GLN A 2 9.411 -6.619 -1.955 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.678 -8.609 -1.768 1.00 0.71 H new ATOM 0 HB3 GLN A 2 11.161 -8.251 -0.122 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.817 -8.581 0.635 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.338 -8.944 -1.012 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.639 -10.894 -2.109 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.108 -12.215 -1.033 1.00 1.72 H new ATOM 37 N ILE A 3 7.981 -5.950 -0.048 1.00 0.44 N ATOM 38 CA ILE A 3 7.145 -5.573 1.049 1.00 0.42 C ATOM 39 C ILE A 3 5.929 -6.431 0.984 1.00 0.40 C ATOM 40 O ILE A 3 5.698 -7.235 0.083 1.00 0.50 O ATOM 41 CB ILE A 3 6.701 -4.152 0.865 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.170 -3.816 -0.539 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.884 -3.263 1.283 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.200 -2.636 -0.486 1.00 0.72 C ATOM 0 H ILE A 3 7.474 -6.141 -0.912 1.00 0.44 H new ATOM 0 HA ILE A 3 7.679 -5.682 1.993 1.00 0.42 H new ATOM 0 HB ILE A 3 5.829 -3.969 1.493 1.00 0.48 H new ATOM 0 HG12 ILE A 3 7.003 -3.578 -1.200 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.668 -4.687 -0.960 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.610 -2.214 1.167 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.136 -3.459 2.325 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.746 -3.485 0.654 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.838 -2.417 -1.491 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.356 -2.887 0.157 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.713 -1.761 -0.087 1.00 0.72 H new ATOM 56 N PHE A 4 5.068 -6.279 2.006 1.00 0.37 N ATOM 57 CA PHE A 4 3.815 -6.965 2.076 1.00 0.38 C ATOM 58 C PHE A 4 2.789 -5.886 2.027 1.00 0.39 C ATOM 59 O PHE A 4 3.012 -4.815 2.588 1.00 0.60 O ATOM 60 CB PHE A 4 3.780 -7.801 3.366 1.00 0.45 C ATOM 61 CG PHE A 4 4.855 -8.833 3.332 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.631 -9.864 2.451 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.061 -8.764 3.988 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.597 -10.828 2.288 1.00 1.23 C ATOM 65 CE2 PHE A 4 6.992 -9.774 3.935 1.00 1.40 C ATOM 66 CZ PHE A 4 6.769 -10.759 3.002 1.00 0.85 C ATOM 0 H PHE A 4 5.246 -5.666 2.801 1.00 0.37 H new ATOM 0 HA PHE A 4 3.639 -7.672 1.265 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.913 -7.154 4.233 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.807 -8.281 3.472 1.00 0.45 H new ATOM 0 HD1 PHE A 4 3.707 -9.916 1.894 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.286 -7.881 4.568 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.434 -11.642 1.597 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.851 -9.793 4.590 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.536 -11.499 2.826 1.00 0.85 H new ATOM 76 N VAL A 5 1.708 -6.275 1.327 1.00 0.35 N ATOM 77 CA VAL A 5 0.453 -5.590 1.304 1.00 0.35 C ATOM 78 C VAL A 5 -0.479 -6.532 1.987 1.00 0.35 C ATOM 79 O VAL A 5 -0.972 -7.479 1.376 1.00 0.46 O ATOM 80 CB VAL A 5 -0.090 -5.188 -0.036 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.301 -4.242 0.029 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.068 -4.549 -0.819 1.00 0.56 C ATOM 0 H VAL A 5 1.711 -7.113 0.746 1.00 0.35 H new ATOM 0 HA VAL A 5 0.579 -4.620 1.786 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.473 -6.079 -0.533 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.630 -4.002 -0.982 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.114 -4.728 0.569 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.019 -3.325 0.546 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.715 -4.241 -1.803 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.437 -3.678 -0.277 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.874 -5.274 -0.933 1.00 0.56 H new ATOM 92 N LYS A 6 -1.065 -6.133 3.129 1.00 0.36 N ATOM 93 CA LYS A 6 -2.071 -6.923 3.769 1.00 0.39 C ATOM 94 C LYS A 6 -3.453 -6.388 3.618 1.00 0.46 C ATOM 95 O LYS A 6 -3.689 -5.184 3.705 1.00 0.53 O ATOM 96 CB LYS A 6 -1.822 -6.952 5.286 1.00 0.54 C ATOM 97 CG LYS A 6 -0.730 -7.965 5.636 1.00 1.22 C ATOM 98 CD LYS A 6 -0.578 -8.180 7.143 1.00 1.37 C ATOM 99 CE LYS A 6 0.561 -9.121 7.541 1.00 1.93 C ATOM 100 NZ LYS A 6 0.419 -9.476 8.971 1.00 2.09 N ATOM 0 H LYS A 6 -0.842 -5.262 3.610 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.003 -7.900 3.290 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.529 -5.960 5.630 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.745 -7.210 5.806 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.959 -8.918 5.159 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.220 -7.624 5.225 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.416 -7.213 7.620 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.514 -8.577 7.536 1.00 1.37 H new ATOM 0 HE2 LYS A 6 0.538 -10.021 6.926 1.00 1.93 H new ATOM 0 HE3 LYS A 6 1.524 -8.641 7.367 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 1.191 -10.116 9.248 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 0.461 -8.612 9.549 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.495 -9.950 9.122 1.00 2.09 H new ATOM 114 N THR A 7 -4.455 -7.265 3.428 1.00 0.58 N ATOM 115 CA THR A 7 -5.830 -6.884 3.330 1.00 0.78 C ATOM 116 C THR A 7 -6.482 -6.738 4.663 1.00 0.94 C ATOM 117 O THR A 7 -5.897 -7.083 5.687 1.00 0.99 O ATOM 118 CB THR A 7 -6.535 -7.915 2.500 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.552 -9.214 3.072 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.709 -7.882 1.203 1.00 0.92 C ATOM 0 H THR A 7 -4.304 -8.270 3.340 1.00 0.58 H new ATOM 0 HA THR A 7 -5.892 -5.902 2.861 1.00 0.78 H new ATOM 0 HB THR A 7 -7.596 -7.695 2.379 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.159 -9.789 2.561 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.119 -8.600 0.492 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.748 -6.882 0.772 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.674 -8.141 1.424 1.00 0.92 H new ATOM 128 N LEU A 8 -7.720 -6.214 4.720 1.00 1.17 N ATOM 129 CA LEU A 8 -8.630 -6.185 5.823 1.00 1.39 C ATOM 130 C LEU A 8 -8.981 -7.522 6.381 1.00 1.44 C ATOM 131 O LEU A 8 -9.072 -7.664 7.600 1.00 1.60 O ATOM 132 CB LEU A 8 -9.891 -5.328 5.626 1.00 1.66 C ATOM 133 CG LEU A 8 -10.578 -4.901 6.935 1.00 2.11 C ATOM 134 CD1 LEU A 8 -9.792 -3.883 7.777 1.00 2.53 C ATOM 135 CD2 LEU A 8 -11.849 -4.094 6.621 1.00 2.43 C ATOM 0 H LEU A 8 -8.125 -5.761 3.900 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.030 -5.671 6.574 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.624 -4.435 5.061 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.605 -5.887 5.020 1.00 1.66 H new ATOM 0 HG LEU A 8 -10.714 -5.846 7.462 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.356 -3.644 8.679 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -8.827 -4.308 8.054 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.635 -2.974 7.196 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.330 -3.795 7.553 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.584 -3.205 6.048 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.536 -4.709 6.039 1.00 2.43 H new ATOM 147 N THR A 9 -9.264 -8.524 5.531 1.00 1.41 N ATOM 148 CA THR A 9 -9.739 -9.822 5.898 1.00 1.51 C ATOM 149 C THR A 9 -8.669 -10.691 6.463 1.00 1.37 C ATOM 150 O THR A 9 -8.673 -11.050 7.639 1.00 1.62 O ATOM 151 CB THR A 9 -10.491 -10.577 4.842 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.869 -10.412 3.576 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.860 -9.921 4.593 1.00 2.08 C ATOM 0 H THR A 9 -9.154 -8.421 4.522 1.00 1.41 H new ATOM 0 HA THR A 9 -10.469 -9.584 6.671 1.00 1.51 H new ATOM 0 HB THR A 9 -10.540 -11.610 5.187 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.370 -10.912 2.898 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.396 -10.478 3.825 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.439 -9.927 5.516 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.716 -8.893 4.261 1.00 2.08 H new ATOM 161 N GLY A 10 -7.673 -11.047 5.633 1.00 1.18 N ATOM 162 CA GLY A 10 -6.513 -11.798 6.003 1.00 1.22 C ATOM 163 C GLY A 10 -5.736 -12.415 4.892 1.00 0.99 C ATOM 164 O GLY A 10 -5.429 -13.601 5.002 1.00 1.31 O ATOM 0 H GLY A 10 -7.678 -10.795 4.645 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.846 -11.141 6.562 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.823 -12.591 6.683 1.00 1.22 H new ATOM 168 N LYS A 11 -5.326 -11.634 3.876 1.00 0.73 N ATOM 169 CA LYS A 11 -4.586 -12.099 2.744 1.00 0.60 C ATOM 170 C LYS A 11 -3.401 -11.204 2.623 1.00 0.51 C ATOM 171 O LYS A 11 -3.591 -9.993 2.526 1.00 0.63 O ATOM 172 CB LYS A 11 -5.449 -11.952 1.479 1.00 0.75 C ATOM 173 CG LYS A 11 -4.849 -12.621 0.241 1.00 0.87 C ATOM 174 CD LYS A 11 -5.866 -12.902 -0.866 1.00 1.04 C ATOM 175 CE LYS A 11 -6.181 -11.656 -1.696 1.00 1.30 C ATOM 176 NZ LYS A 11 -7.017 -12.049 -2.853 1.00 1.40 N ATOM 0 H LYS A 11 -5.519 -10.633 3.843 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.296 -13.144 2.859 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.433 -12.379 1.670 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.596 -10.892 1.272 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.060 -11.984 -0.158 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.381 -13.560 0.538 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -5.480 -13.684 -1.520 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.786 -13.283 -0.423 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -6.704 -10.919 -1.086 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.258 -11.189 -2.039 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -7.363 -11.196 -3.337 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.449 -12.616 -3.515 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -7.827 -12.611 -2.521 1.00 1.40 H new ATOM 190 N THR A 12 -2.152 -11.706 2.607 1.00 0.49 N ATOM 191 CA THR A 12 -0.988 -10.880 2.518 1.00 0.48 C ATOM 192 C THR A 12 -0.562 -11.057 1.102 1.00 0.52 C ATOM 193 O THR A 12 -0.484 -12.134 0.511 1.00 0.72 O ATOM 194 CB THR A 12 0.082 -11.292 3.484 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.453 -11.494 4.784 1.00 0.77 O ATOM 196 CG2 THR A 12 1.250 -10.308 3.669 1.00 0.78 C ATOM 0 H THR A 12 -1.948 -12.704 2.657 1.00 0.49 H new ATOM 0 HA THR A 12 -1.187 -9.841 2.779 1.00 0.48 H new ATOM 0 HB THR A 12 0.471 -12.200 3.024 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.264 -11.764 5.395 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.958 -10.716 4.390 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.752 -10.156 2.714 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.868 -9.355 4.034 1.00 0.78 H new ATOM 204 N ILE A 13 -0.254 -9.912 0.466 1.00 0.48 N ATOM 205 CA ILE A 13 0.200 -9.898 -0.889 1.00 0.55 C ATOM 206 C ILE A 13 1.651 -9.585 -0.758 1.00 0.51 C ATOM 207 O ILE A 13 2.041 -8.634 -0.084 1.00 0.56 O ATOM 208 CB ILE A 13 -0.474 -8.816 -1.680 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.007 -8.756 -1.571 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.233 -9.034 -3.183 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.675 -7.511 -2.153 1.00 1.55 C ATOM 0 H ILE A 13 -0.321 -8.989 0.895 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.010 -10.834 -1.406 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.043 -7.907 -1.261 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.421 -9.632 -2.070 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.279 -8.831 -0.518 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.726 -8.244 -3.749 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.838 -9.012 -3.387 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.639 -10.001 -3.480 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.754 -7.581 -2.018 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.302 -6.625 -1.640 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.446 -7.438 -3.216 1.00 1.55 H new ATOM 223 N THR A 14 2.545 -10.290 -1.477 1.00 0.55 N ATOM 224 CA THR A 14 3.956 -10.063 -1.464 1.00 0.54 C ATOM 225 C THR A 14 4.267 -9.215 -2.648 1.00 0.55 C ATOM 226 O THR A 14 3.829 -9.510 -3.758 1.00 0.72 O ATOM 227 CB THR A 14 4.761 -11.317 -1.641 1.00 0.67 C ATOM 228 OG1 THR A 14 4.286 -12.284 -0.716 1.00 1.08 O ATOM 229 CG2 THR A 14 6.263 -11.206 -1.327 1.00 1.03 C ATOM 0 H THR A 14 2.270 -11.053 -2.095 1.00 0.55 H new ATOM 0 HA THR A 14 4.209 -9.619 -0.501 1.00 0.54 H new ATOM 0 HB THR A 14 4.647 -11.563 -2.697 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.799 -13.113 -0.817 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.741 -12.172 -1.490 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.717 -10.461 -1.980 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.396 -10.906 -0.288 1.00 1.03 H new ATOM 237 N LEU A 15 4.883 -8.044 -2.407 1.00 0.50 N ATOM 238 CA LEU A 15 5.130 -7.124 -3.475 1.00 0.55 C ATOM 239 C LEU A 15 6.518 -6.603 -3.618 1.00 0.52 C ATOM 240 O LEU A 15 7.055 -5.981 -2.702 1.00 0.58 O ATOM 241 CB LEU A 15 4.208 -5.894 -3.430 1.00 0.69 C ATOM 242 CG LEU A 15 4.318 -4.911 -4.608 1.00 0.76 C ATOM 243 CD1 LEU A 15 3.619 -5.546 -5.822 1.00 1.38 C ATOM 244 CD2 LEU A 15 3.590 -3.594 -4.285 1.00 1.55 C ATOM 0 H LEU A 15 5.206 -7.737 -1.489 1.00 0.50 H new ATOM 0 HA LEU A 15 4.928 -7.764 -4.334 1.00 0.55 H new ATOM 0 HB2 LEU A 15 3.177 -6.242 -3.371 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.413 -5.348 -2.509 1.00 0.69 H new ATOM 0 HG LEU A 15 5.370 -4.704 -4.804 1.00 0.76 H new ATOM 0 HD11 LEU A 15 3.682 -4.869 -6.674 1.00 1.38 H new ATOM 0 HD12 LEU A 15 4.107 -6.488 -6.071 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.572 -5.732 -5.583 1.00 1.38 H new ATOM 0 HD21 LEU A 15 3.679 -2.912 -5.131 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.537 -3.798 -4.093 1.00 1.55 H new ATOM 0 HD23 LEU A 15 4.038 -3.138 -3.402 1.00 1.55 H new ATOM 256 N GLU A 16 7.084 -6.799 -4.822 1.00 0.59 N ATOM 257 CA GLU A 16 8.360 -6.280 -5.205 1.00 0.63 C ATOM 258 C GLU A 16 8.167 -4.850 -5.578 1.00 0.65 C ATOM 259 O GLU A 16 7.366 -4.608 -6.479 1.00 0.81 O ATOM 260 CB GLU A 16 9.060 -7.123 -6.285 1.00 0.76 C ATOM 261 CG GLU A 16 10.537 -6.735 -6.381 1.00 1.41 C ATOM 262 CD GLU A 16 11.284 -7.503 -7.463 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.799 -8.595 -7.105 1.00 1.92 O ATOM 264 OE2 GLU A 16 11.351 -6.993 -8.612 1.00 1.95 O ATOM 0 H GLU A 16 6.634 -7.342 -5.559 1.00 0.59 H new ATOM 0 HA GLU A 16 9.054 -6.339 -4.367 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.969 -8.183 -6.046 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.573 -6.971 -7.248 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.614 -5.667 -6.582 1.00 1.41 H new ATOM 0 HG3 GLU A 16 11.017 -6.913 -5.419 1.00 1.41 H new ATOM 271 N VAL A 17 8.936 -3.963 -4.921 1.00 0.61 N ATOM 272 CA VAL A 17 8.991 -2.542 -5.074 1.00 0.63 C ATOM 273 C VAL A 17 10.433 -2.172 -5.109 1.00 0.65 C ATOM 274 O VAL A 17 11.309 -3.028 -4.987 1.00 0.76 O ATOM 275 CB VAL A 17 8.246 -1.794 -4.009 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.742 -1.923 -4.306 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.715 -2.255 -2.620 1.00 0.92 C ATOM 0 H VAL A 17 9.590 -4.280 -4.205 1.00 0.61 H new ATOM 0 HA VAL A 17 8.487 -2.256 -5.997 1.00 0.63 H new ATOM 0 HB VAL A 17 8.459 -0.725 -4.010 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.174 -1.387 -3.546 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.527 -1.498 -5.286 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.458 -2.975 -4.297 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.170 -1.707 -1.851 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.526 -3.323 -2.508 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.783 -2.062 -2.514 1.00 0.92 H new ATOM 287 N GLU A 18 10.683 -0.865 -5.301 1.00 0.68 N ATOM 288 CA GLU A 18 11.910 -0.174 -5.052 1.00 0.74 C ATOM 289 C GLU A 18 11.594 0.935 -4.108 1.00 0.71 C ATOM 290 O GLU A 18 10.411 1.168 -3.865 1.00 0.74 O ATOM 291 CB GLU A 18 12.610 0.176 -6.376 1.00 0.88 C ATOM 292 CG GLU A 18 13.216 -1.051 -7.060 1.00 1.16 C ATOM 293 CD GLU A 18 13.765 -0.665 -8.427 1.00 1.71 C ATOM 294 OE1 GLU A 18 12.911 -0.492 -9.337 1.00 2.33 O ATOM 295 OE2 GLU A 18 14.994 -0.485 -8.636 1.00 2.35 O ATOM 0 H GLU A 18 9.963 -0.239 -5.662 1.00 0.68 H new ATOM 0 HA GLU A 18 12.670 -0.778 -4.556 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.893 0.646 -7.049 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.396 0.907 -6.186 1.00 0.88 H new ATOM 0 HG2 GLU A 18 14.013 -1.466 -6.443 1.00 1.16 H new ATOM 0 HG3 GLU A 18 12.459 -1.828 -7.169 1.00 1.16 H new ATOM 302 N PRO A 19 12.550 1.572 -3.500 1.00 0.74 N ATOM 303 CA PRO A 19 12.308 2.566 -2.495 1.00 0.74 C ATOM 304 C PRO A 19 12.004 3.872 -3.144 1.00 0.70 C ATOM 305 O PRO A 19 11.478 4.811 -2.548 1.00 0.74 O ATOM 306 CB PRO A 19 13.563 2.586 -1.623 1.00 0.86 C ATOM 307 CG PRO A 19 14.669 2.099 -2.572 1.00 0.95 C ATOM 308 CD PRO A 19 13.943 1.153 -3.541 1.00 0.82 C ATOM 0 HA PRO A 19 11.441 2.349 -1.871 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.772 3.586 -1.244 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.460 1.932 -0.757 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.135 2.930 -3.101 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.461 1.583 -2.029 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.350 1.232 -4.549 1.00 0.82 H new ATOM 0 HD3 PRO A 19 14.052 0.113 -3.234 1.00 0.82 H new ATOM 316 N SER A 20 12.342 4.021 -4.437 1.00 0.70 N ATOM 317 CA SER A 20 12.043 5.235 -5.131 1.00 0.74 C ATOM 318 C SER A 20 10.701 5.147 -5.773 1.00 0.71 C ATOM 319 O SER A 20 10.373 5.994 -6.603 1.00 0.80 O ATOM 320 CB SER A 20 12.963 5.584 -6.314 1.00 0.89 C ATOM 321 OG SER A 20 14.284 5.363 -5.846 1.00 1.45 O ATOM 0 H SER A 20 12.816 3.312 -4.996 1.00 0.70 H new ATOM 0 HA SER A 20 12.146 5.984 -4.346 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.744 4.959 -7.179 1.00 0.89 H new ATOM 0 HB3 SER A 20 12.825 6.619 -6.626 1.00 0.89 H new ATOM 0 HG SER A 20 14.923 5.568 -6.560 1.00 1.45 H new ATOM 327 N ASP A 21 9.920 4.073 -5.563 1.00 0.70 N ATOM 328 CA ASP A 21 8.618 4.062 -6.154 1.00 0.73 C ATOM 329 C ASP A 21 7.732 4.806 -5.216 1.00 0.64 C ATOM 330 O ASP A 21 8.074 5.034 -4.056 1.00 0.66 O ATOM 331 CB ASP A 21 8.025 2.644 -6.224 1.00 0.87 C ATOM 332 CG ASP A 21 8.696 1.869 -7.348 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.633 2.343 -8.515 1.00 1.50 O ATOM 334 OD2 ASP A 21 9.267 0.763 -7.149 1.00 1.69 O ATOM 0 H ASP A 21 10.171 3.251 -5.013 1.00 0.70 H new ATOM 0 HA ASP A 21 8.688 4.479 -7.159 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.172 2.129 -5.275 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.950 2.696 -6.395 1.00 0.87 H new ATOM 339 N THR A 22 6.617 5.284 -5.795 1.00 0.63 N ATOM 340 CA THR A 22 5.601 6.009 -5.096 1.00 0.58 C ATOM 341 C THR A 22 4.539 5.077 -4.619 1.00 0.53 C ATOM 342 O THR A 22 4.393 3.934 -5.050 1.00 0.58 O ATOM 343 CB THR A 22 4.893 7.036 -5.929 1.00 0.63 C ATOM 344 OG1 THR A 22 4.269 6.530 -7.100 1.00 0.70 O ATOM 345 CG2 THR A 22 6.063 7.953 -6.319 1.00 0.75 C ATOM 0 H THR A 22 6.415 5.161 -6.787 1.00 0.63 H new ATOM 0 HA THR A 22 6.131 6.509 -4.286 1.00 0.58 H new ATOM 0 HB THR A 22 4.068 7.498 -5.386 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.832 7.264 -7.581 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.695 8.768 -6.942 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.520 8.363 -5.418 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.806 7.379 -6.874 1.00 0.75 H new ATOM 353 N ILE A 23 3.755 5.633 -3.679 1.00 0.51 N ATOM 354 CA ILE A 23 2.602 4.962 -3.162 1.00 0.48 C ATOM 355 C ILE A 23 1.464 4.778 -4.107 1.00 0.48 C ATOM 356 O ILE A 23 0.798 3.758 -4.282 1.00 0.51 O ATOM 357 CB ILE A 23 2.122 5.706 -1.951 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.055 5.331 -0.789 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.715 5.310 -1.472 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.483 5.872 -0.722 1.00 0.73 C ATOM 0 H ILE A 23 3.921 6.554 -3.274 1.00 0.51 H new ATOM 0 HA ILE A 23 2.936 3.949 -2.936 1.00 0.48 H new ATOM 0 HB ILE A 23 2.109 6.761 -2.226 1.00 0.52 H new ATOM 0 HG12 ILE A 23 2.556 5.632 0.132 1.00 0.60 H new ATOM 0 HG13 ILE A 23 3.124 4.243 -0.773 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.451 5.898 -0.593 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.007 5.501 -2.266 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.702 4.250 -1.217 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.975 5.491 0.173 1.00 0.73 H new ATOM 0 HD12 ILE A 23 5.036 5.551 -1.605 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.458 6.961 -0.686 1.00 0.73 H new ATOM 372 N GLU A 24 1.318 5.800 -4.967 1.00 0.50 N ATOM 373 CA GLU A 24 0.566 5.675 -6.177 1.00 0.53 C ATOM 374 C GLU A 24 0.919 4.558 -7.096 1.00 0.50 C ATOM 375 O GLU A 24 0.007 3.815 -7.458 1.00 0.55 O ATOM 376 CB GLU A 24 0.571 6.928 -7.070 1.00 0.64 C ATOM 377 CG GLU A 24 -0.505 6.972 -8.156 1.00 0.95 C ATOM 378 CD GLU A 24 -0.580 8.300 -8.897 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.278 8.540 -9.789 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.469 9.150 -8.626 1.00 1.62 O ATOM 0 H GLU A 24 1.726 6.724 -4.822 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.409 5.482 -5.730 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.455 7.806 -6.434 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.547 7.007 -7.548 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.314 6.176 -8.876 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.474 6.765 -7.702 1.00 0.95 H new ATOM 387 N ASN A 25 2.205 4.275 -7.372 1.00 0.51 N ATOM 388 CA ASN A 25 2.687 3.187 -8.165 1.00 0.52 C ATOM 389 C ASN A 25 2.392 1.896 -7.483 1.00 0.47 C ATOM 390 O ASN A 25 2.182 0.836 -8.073 1.00 0.53 O ATOM 391 CB ASN A 25 4.185 3.435 -8.410 1.00 0.64 C ATOM 392 CG ASN A 25 4.644 2.424 -9.452 1.00 1.23 C ATOM 393 OD1 ASN A 25 3.827 2.044 -10.289 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.889 1.896 -9.314 1.00 1.57 N ATOM 0 H ASN A 25 2.965 4.852 -7.012 1.00 0.51 H new ATOM 0 HA ASN A 25 2.189 3.124 -9.133 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.354 4.453 -8.761 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.751 3.318 -7.486 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.193 1.139 -9.926 1.00 1.57 H new ATOM 0 HD22 ASN A 25 6.520 2.257 -8.598 1.00 1.57 H new ATOM 401 N VAL A 26 2.388 1.878 -6.139 1.00 0.45 N ATOM 402 CA VAL A 26 2.028 0.696 -5.419 1.00 0.44 C ATOM 403 C VAL A 26 0.600 0.309 -5.589 1.00 0.40 C ATOM 404 O VAL A 26 0.196 -0.788 -5.974 1.00 0.44 O ATOM 405 CB VAL A 26 2.417 0.852 -3.979 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.847 -0.266 -3.090 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.945 0.866 -3.799 1.00 0.62 C ATOM 0 H VAL A 26 2.632 2.676 -5.553 1.00 0.45 H new ATOM 0 HA VAL A 26 2.585 -0.138 -5.845 1.00 0.44 H new ATOM 0 HB VAL A 26 1.995 1.808 -3.671 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.159 -0.105 -2.058 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.758 -0.256 -3.146 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.219 -1.231 -3.435 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.186 0.981 -2.742 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.363 -0.071 -4.167 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.370 1.698 -4.360 1.00 0.62 H new ATOM 417 N LYS A 27 -0.302 1.293 -5.429 1.00 0.40 N ATOM 418 CA LYS A 27 -1.697 1.329 -5.744 1.00 0.41 C ATOM 419 C LYS A 27 -2.049 0.881 -7.121 1.00 0.38 C ATOM 420 O LYS A 27 -2.910 0.021 -7.294 1.00 0.42 O ATOM 421 CB LYS A 27 -2.459 2.615 -5.385 1.00 0.51 C ATOM 422 CG LYS A 27 -2.434 2.883 -3.878 1.00 0.76 C ATOM 423 CD LYS A 27 -3.243 4.110 -3.454 1.00 0.82 C ATOM 424 CE LYS A 27 -3.059 4.455 -1.974 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.776 5.718 -1.689 1.00 1.11 N ATOM 0 H LYS A 27 -0.008 2.182 -5.023 1.00 0.40 H new ATOM 0 HA LYS A 27 -2.057 0.572 -5.047 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.017 3.460 -5.913 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.492 2.533 -5.723 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.820 2.007 -3.357 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.400 3.014 -3.559 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.945 4.964 -4.062 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.300 3.930 -3.653 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.446 3.651 -1.348 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.000 4.560 -1.739 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.400 6.142 -0.817 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.643 6.379 -2.481 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.790 5.522 -1.569 1.00 1.11 H new ATOM 439 N ALA A 28 -1.232 1.285 -8.110 1.00 0.39 N ATOM 440 CA ALA A 28 -1.354 0.941 -9.493 1.00 0.39 C ATOM 441 C ALA A 28 -1.115 -0.503 -9.769 1.00 0.36 C ATOM 442 O ALA A 28 -1.762 -1.117 -10.616 1.00 0.42 O ATOM 443 CB ALA A 28 -0.405 1.724 -10.416 1.00 0.51 C ATOM 0 H ALA A 28 -0.433 1.893 -7.931 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.389 1.205 -9.711 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.557 1.407 -11.448 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.612 2.791 -10.330 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.627 1.530 -10.125 1.00 0.51 H new ATOM 449 N LYS A 29 -0.113 -1.059 -9.063 1.00 0.39 N ATOM 450 CA LYS A 29 0.188 -2.452 -8.937 1.00 0.43 C ATOM 451 C LYS A 29 -0.790 -3.326 -8.230 1.00 0.44 C ATOM 452 O LYS A 29 -0.936 -4.518 -8.498 1.00 0.54 O ATOM 453 CB LYS A 29 1.565 -2.621 -8.272 1.00 0.54 C ATOM 454 CG LYS A 29 2.699 -2.351 -9.264 1.00 0.65 C ATOM 455 CD LYS A 29 4.064 -2.551 -8.603 1.00 1.08 C ATOM 456 CE LYS A 29 5.231 -1.937 -9.378 1.00 1.24 C ATOM 457 NZ LYS A 29 5.799 -2.969 -10.272 1.00 1.44 N ATOM 0 H LYS A 29 0.542 -0.482 -8.535 1.00 0.39 H new ATOM 0 HA LYS A 29 0.152 -2.801 -9.969 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.649 -1.939 -7.426 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.658 -3.632 -7.876 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.604 -3.018 -10.121 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.620 -1.332 -9.643 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.038 -2.118 -7.603 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.244 -3.619 -8.483 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.890 -1.080 -9.959 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.993 -1.573 -8.689 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.595 -2.566 -10.806 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.135 -3.773 -9.704 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.067 -3.295 -10.935 1.00 1.44 H new ATOM 471 N ILE A 30 -1.547 -2.790 -7.257 1.00 0.41 N ATOM 472 CA ILE A 30 -2.639 -3.434 -6.595 1.00 0.44 C ATOM 473 C ILE A 30 -3.896 -3.510 -7.391 1.00 0.45 C ATOM 474 O ILE A 30 -4.621 -4.503 -7.420 1.00 0.56 O ATOM 475 CB ILE A 30 -2.867 -2.818 -5.245 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.679 -3.227 -4.359 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.218 -3.223 -4.633 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.493 -2.314 -3.148 1.00 1.32 C ATOM 0 H ILE A 30 -1.385 -1.845 -6.910 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.341 -4.475 -6.469 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.920 -1.733 -5.332 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.825 -4.251 -4.016 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.768 -3.218 -4.957 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.332 -2.750 -3.658 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.026 -2.900 -5.289 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.255 -4.306 -4.518 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.639 -2.655 -2.563 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.317 -1.293 -3.486 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.391 -2.342 -2.530 1.00 1.32 H new ATOM 490 N GLN A 31 -4.100 -2.458 -8.204 1.00 0.41 N ATOM 491 CA GLN A 31 -5.155 -2.373 -9.166 1.00 0.48 C ATOM 492 C GLN A 31 -4.907 -3.333 -10.279 1.00 0.52 C ATOM 493 O GLN A 31 -5.821 -3.976 -10.794 1.00 0.66 O ATOM 494 CB GLN A 31 -5.248 -1.000 -9.850 1.00 0.52 C ATOM 495 CG GLN A 31 -6.426 -0.934 -10.825 1.00 0.70 C ATOM 496 CD GLN A 31 -6.472 0.438 -11.484 1.00 0.97 C ATOM 497 OE1 GLN A 31 -5.465 1.142 -11.502 1.00 1.70 O ATOM 498 NE2 GLN A 31 -7.659 0.985 -11.858 1.00 1.43 N ATOM 0 H GLN A 31 -3.504 -1.631 -8.190 1.00 0.41 H new ATOM 0 HA GLN A 31 -6.067 -2.578 -8.605 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.357 -0.223 -9.094 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.320 -0.796 -10.385 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.326 -1.709 -11.584 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.360 -1.125 -10.296 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -8.507 0.418 -11.850 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -7.702 1.962 -12.146 1.00 1.43 H new ATOM 507 N ASP A 32 -3.620 -3.546 -10.603 1.00 0.50 N ATOM 508 CA ASP A 32 -3.131 -4.554 -11.492 1.00 0.60 C ATOM 509 C ASP A 32 -3.434 -5.907 -10.947 1.00 0.65 C ATOM 510 O ASP A 32 -4.154 -6.643 -11.621 1.00 0.81 O ATOM 511 CB ASP A 32 -1.660 -4.404 -11.915 1.00 0.67 C ATOM 512 CG ASP A 32 -1.413 -5.163 -13.212 1.00 0.91 C ATOM 513 OD1 ASP A 32 -2.019 -4.837 -14.267 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.550 -6.081 -13.200 1.00 1.51 O ATOM 0 H ASP A 32 -2.869 -2.974 -10.217 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.671 -4.415 -12.428 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.417 -3.350 -12.048 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.006 -4.785 -11.130 1.00 0.67 H new ATOM 519 N LYS A 33 -2.913 -6.194 -9.740 1.00 0.62 N ATOM 520 CA LYS A 33 -2.821 -7.438 -9.041 1.00 0.73 C ATOM 521 C LYS A 33 -4.162 -7.970 -8.668 1.00 0.69 C ATOM 522 O LYS A 33 -4.643 -8.947 -9.240 1.00 0.83 O ATOM 523 CB LYS A 33 -2.067 -7.205 -7.721 1.00 0.85 C ATOM 524 CG LYS A 33 -1.796 -8.401 -6.806 1.00 1.31 C ATOM 525 CD LYS A 33 -1.017 -9.543 -7.462 1.00 1.71 C ATOM 526 CE LYS A 33 0.335 -9.061 -7.990 1.00 2.26 C ATOM 527 NZ LYS A 33 1.152 -10.221 -8.413 1.00 2.62 N ATOM 0 H LYS A 33 -2.501 -5.446 -9.182 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.317 -8.145 -9.700 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -1.106 -6.752 -7.965 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.629 -6.470 -7.145 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.242 -8.055 -5.933 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.749 -8.789 -6.446 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.863 -10.344 -6.739 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.602 -9.962 -8.281 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.187 -8.383 -8.831 1.00 2.26 H new ATOM 0 HE3 LYS A 33 0.858 -8.499 -7.216 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.070 -9.887 -8.771 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.306 -10.852 -7.601 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.655 -10.740 -9.165 1.00 2.62 H new ATOM 541 N GLU A 34 -4.971 -7.258 -7.862 1.00 0.63 N ATOM 542 CA GLU A 34 -6.241 -7.654 -7.337 1.00 0.67 C ATOM 543 C GLU A 34 -7.369 -7.010 -8.067 1.00 0.69 C ATOM 544 O GLU A 34 -8.207 -7.706 -8.637 1.00 0.95 O ATOM 545 CB GLU A 34 -6.323 -7.240 -5.858 1.00 0.73 C ATOM 546 CG GLU A 34 -5.448 -8.121 -4.964 1.00 0.83 C ATOM 547 CD GLU A 34 -5.982 -9.538 -4.824 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.017 -9.788 -4.149 1.00 1.37 O ATOM 549 OE2 GLU A 34 -5.368 -10.450 -5.442 1.00 1.48 O ATOM 0 H GLU A 34 -4.711 -6.322 -7.552 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.327 -8.734 -7.453 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.013 -6.200 -5.756 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.358 -7.299 -5.522 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.439 -8.157 -5.375 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.374 -7.667 -3.976 1.00 0.83 H new ATOM 556 N GLY A 35 -7.385 -5.672 -8.206 1.00 0.63 N ATOM 557 CA GLY A 35 -8.351 -5.015 -9.031 1.00 0.68 C ATOM 558 C GLY A 35 -9.103 -3.909 -8.374 1.00 0.76 C ATOM 559 O GLY A 35 -10.262 -3.643 -8.689 1.00 1.12 O ATOM 0 H GLY A 35 -6.727 -5.044 -7.745 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.843 -4.616 -9.909 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.066 -5.757 -9.386 1.00 0.68 H new ATOM 563 N ILE A 36 -8.434 -3.112 -7.522 1.00 0.70 N ATOM 564 CA ILE A 36 -8.996 -2.068 -6.722 1.00 0.76 C ATOM 565 C ILE A 36 -8.527 -0.757 -7.250 1.00 0.71 C ATOM 566 O ILE A 36 -7.335 -0.501 -7.417 1.00 0.73 O ATOM 567 CB ILE A 36 -8.700 -2.191 -5.256 1.00 0.88 C ATOM 568 CG1 ILE A 36 -9.069 -3.579 -4.706 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.539 -1.135 -4.516 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.037 -4.148 -3.733 1.00 1.16 C ATOM 0 H ILE A 36 -7.428 -3.205 -7.383 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.080 -2.150 -6.798 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.630 -2.045 -5.105 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -10.034 -3.516 -4.203 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -9.189 -4.270 -5.540 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.344 -1.200 -3.446 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.270 -0.141 -4.874 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.598 -1.314 -4.704 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.365 -5.128 -3.387 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.076 -4.244 -4.237 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -7.933 -3.478 -2.880 1.00 1.16 H new ATOM 582 N PRO A 37 -9.305 0.230 -7.585 1.00 0.75 N ATOM 583 CA PRO A 37 -8.860 1.482 -8.124 1.00 0.79 C ATOM 584 C PRO A 37 -7.965 2.283 -7.243 1.00 0.75 C ATOM 585 O PRO A 37 -8.274 2.270 -6.052 1.00 0.75 O ATOM 586 CB PRO A 37 -10.134 2.294 -8.345 1.00 0.95 C ATOM 587 CG PRO A 37 -11.106 1.171 -8.741 1.00 1.02 C ATOM 588 CD PRO A 37 -10.752 0.111 -7.686 1.00 0.85 C ATOM 0 HA PRO A 37 -8.270 1.269 -9.016 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.452 2.822 -7.446 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.020 3.042 -9.130 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.148 1.484 -8.681 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -10.938 0.816 -9.758 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.242 0.309 -6.733 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.055 -0.888 -7.999 1.00 0.85 H new ATOM 596 N PRO A 38 -6.976 2.990 -7.704 1.00 0.81 N ATOM 597 CA PRO A 38 -6.041 3.637 -6.831 1.00 0.85 C ATOM 598 C PRO A 38 -6.512 4.768 -5.982 1.00 0.89 C ATOM 599 O PRO A 38 -5.859 5.064 -4.983 1.00 0.99 O ATOM 600 CB PRO A 38 -5.003 4.225 -7.784 1.00 1.01 C ATOM 601 CG PRO A 38 -5.809 4.516 -9.059 1.00 1.25 C ATOM 602 CD PRO A 38 -6.809 3.351 -9.104 1.00 0.98 C ATOM 0 HA PRO A 38 -5.727 2.883 -6.109 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.554 5.131 -7.378 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.190 3.524 -7.974 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.314 5.481 -9.007 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.173 4.537 -9.944 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.754 3.651 -9.556 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.426 2.516 -9.691 1.00 0.98 H new ATOM 610 N ASP A 39 -7.707 5.288 -6.313 1.00 0.96 N ATOM 611 CA ASP A 39 -8.365 6.364 -5.639 1.00 1.11 C ATOM 612 C ASP A 39 -9.015 5.812 -4.419 1.00 1.00 C ATOM 613 O ASP A 39 -9.041 6.447 -3.365 1.00 1.14 O ATOM 614 CB ASP A 39 -9.474 6.918 -6.550 1.00 1.39 C ATOM 615 CG ASP A 39 -8.958 7.179 -7.957 1.00 1.73 C ATOM 616 OD1 ASP A 39 -8.072 8.068 -8.080 1.00 2.25 O ATOM 617 OD2 ASP A 39 -9.453 6.432 -8.842 1.00 2.23 O ATOM 0 H ASP A 39 -8.248 4.934 -7.102 1.00 0.96 H new ATOM 0 HA ASP A 39 -7.649 7.147 -5.389 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.302 6.210 -6.590 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -9.866 7.843 -6.127 1.00 1.39 H new ATOM 622 N GLN A 40 -9.543 4.581 -4.534 1.00 0.87 N ATOM 623 CA GLN A 40 -10.401 3.793 -3.703 1.00 0.84 C ATOM 624 C GLN A 40 -9.665 3.243 -2.530 1.00 0.67 C ATOM 625 O GLN A 40 -10.122 2.937 -1.430 1.00 0.80 O ATOM 626 CB GLN A 40 -11.111 2.619 -4.395 1.00 0.95 C ATOM 627 CG GLN A 40 -12.345 2.144 -3.626 1.00 1.32 C ATOM 628 CD GLN A 40 -12.826 0.869 -4.306 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.719 -0.213 -3.733 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.549 1.065 -5.441 1.00 2.02 N ATOM 0 H GLN A 40 -9.319 4.045 -5.373 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.172 4.504 -3.405 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -11.407 2.919 -5.400 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -10.413 1.789 -4.503 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.100 1.955 -2.581 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -13.124 2.906 -3.638 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.594 1.992 -5.863 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.046 0.285 -5.870 1.00 2.02 H new ATOM 639 N GLN A 41 -8.361 3.015 -2.771 1.00 0.56 N ATOM 640 CA GLN A 41 -7.458 2.369 -1.870 1.00 0.51 C ATOM 641 C GLN A 41 -6.819 3.323 -0.921 1.00 0.49 C ATOM 642 O GLN A 41 -6.133 4.271 -1.301 1.00 0.65 O ATOM 643 CB GLN A 41 -6.250 1.772 -2.611 1.00 0.67 C ATOM 644 CG GLN A 41 -6.639 0.706 -3.637 1.00 0.69 C ATOM 645 CD GLN A 41 -5.339 0.230 -4.270 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.370 0.007 -3.547 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.242 0.011 -5.608 1.00 0.61 N ATOM 0 H GLN A 41 -7.913 3.297 -3.643 1.00 0.56 H new ATOM 0 HA GLN A 41 -8.075 1.624 -1.367 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.710 2.573 -3.116 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.566 1.335 -1.884 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.165 -0.121 -3.159 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.311 1.118 -4.390 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.042 0.194 -6.214 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.369 -0.336 -6.006 1.00 0.61 H new ATOM 656 N ARG A 42 -6.751 3.012 0.387 1.00 0.47 N ATOM 657 CA ARG A 42 -5.956 3.738 1.328 1.00 0.55 C ATOM 658 C ARG A 42 -4.866 2.825 1.774 1.00 0.46 C ATOM 659 O ARG A 42 -5.092 1.627 1.932 1.00 0.52 O ATOM 660 CB ARG A 42 -6.793 4.062 2.576 1.00 0.73 C ATOM 661 CG ARG A 42 -7.831 5.185 2.500 1.00 1.04 C ATOM 662 CD ARG A 42 -8.670 5.288 3.775 1.00 1.28 C ATOM 663 NE ARG A 42 -9.291 6.641 3.706 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.919 7.090 4.831 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.131 6.359 5.964 1.00 2.34 N ATOM 666 NH2 ARG A 42 -10.435 8.354 4.828 1.00 2.78 N ATOM 0 H ARG A 42 -7.264 2.233 0.801 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.584 4.655 0.871 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.314 3.151 2.869 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.101 4.307 3.382 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -7.324 6.134 2.324 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.489 5.012 1.648 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.428 4.505 3.816 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.052 5.180 4.666 1.00 1.28 H new ATOM 0 HE ARG A 42 -9.249 7.205 2.857 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.809 5.393 6.015 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.612 6.779 6.760 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.346 8.939 3.997 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.909 8.713 5.657 1.00 2.78 H new ATOM 680 N LEU A 43 -3.627 3.289 2.011 1.00 0.46 N ATOM 681 CA LEU A 43 -2.581 2.468 2.540 1.00 0.42 C ATOM 682 C LEU A 43 -2.045 2.958 3.841 1.00 0.43 C ATOM 683 O LEU A 43 -1.583 4.088 3.988 1.00 0.55 O ATOM 684 CB LEU A 43 -1.445 2.286 1.519 1.00 0.55 C ATOM 685 CG LEU A 43 -1.679 1.226 0.430 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.398 1.128 -0.413 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.882 -0.177 1.026 1.00 1.12 C ATOM 0 H LEU A 43 -3.345 4.253 1.832 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.036 1.497 2.738 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.264 3.244 1.032 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.535 2.027 2.060 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.562 1.523 -0.136 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.534 0.382 -1.196 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.186 2.096 -0.867 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.436 0.836 0.225 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.044 -0.894 0.221 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.997 -0.463 1.594 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.750 -0.170 1.686 1.00 1.12 H new ATOM 699 N ILE A 44 -2.231 2.129 4.883 1.00 0.42 N ATOM 700 CA ILE A 44 -1.850 2.333 6.246 1.00 0.46 C ATOM 701 C ILE A 44 -0.466 1.837 6.493 1.00 0.42 C ATOM 702 O ILE A 44 -0.052 0.799 5.982 1.00 0.53 O ATOM 703 CB ILE A 44 -2.846 1.627 7.117 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.116 2.492 7.163 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.193 1.368 8.486 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.262 1.821 7.919 1.00 1.27 C ATOM 0 H ILE A 44 -2.693 1.229 4.756 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.847 3.398 6.479 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.142 0.650 6.734 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.884 3.446 7.637 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.438 2.712 6.145 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.902 0.855 9.136 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.306 0.748 8.355 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.908 2.318 8.939 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -6.132 2.478 7.919 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.518 0.880 7.432 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.955 1.626 8.946 1.00 1.27 H new ATOM 718 N PHE A 45 0.365 2.590 7.236 1.00 0.42 N ATOM 719 CA PHE A 45 1.652 2.104 7.625 1.00 0.46 C ATOM 720 C PHE A 45 2.000 2.852 8.867 1.00 0.68 C ATOM 721 O PHE A 45 1.860 4.064 9.016 1.00 1.50 O ATOM 722 CB PHE A 45 2.695 2.398 6.534 1.00 0.56 C ATOM 723 CG PHE A 45 4.098 2.097 6.938 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.529 0.798 7.076 1.00 1.08 C ATOM 725 CD2 PHE A 45 4.983 3.138 7.093 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.820 0.606 7.506 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.236 2.966 7.630 1.00 1.33 C ATOM 728 CZ PHE A 45 6.655 1.664 7.775 1.00 1.02 C ATOM 0 H PHE A 45 0.147 3.530 7.566 1.00 0.42 H new ATOM 0 HA PHE A 45 1.640 1.025 7.780 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.451 1.815 5.646 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.626 3.449 6.254 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.880 -0.036 6.856 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.682 4.127 6.781 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.188 -0.401 7.636 1.00 1.20 H new ATOM 0 HE2 PHE A 45 6.854 3.802 7.921 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.664 1.468 8.108 1.00 1.02 H new ATOM 738 N ALA A 46 2.427 2.058 9.866 1.00 0.81 N ATOM 739 CA ALA A 46 2.861 2.421 11.180 1.00 0.96 C ATOM 740 C ALA A 46 1.903 3.081 12.110 1.00 0.97 C ATOM 741 O ALA A 46 1.599 2.517 13.161 1.00 1.21 O ATOM 742 CB ALA A 46 4.171 3.227 11.154 1.00 1.20 C ATOM 0 H ALA A 46 2.472 1.048 9.734 1.00 0.81 H new ATOM 0 HA ALA A 46 2.993 1.429 11.612 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.462 3.481 12.173 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.956 2.630 10.690 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.024 4.142 10.580 1.00 1.20 H new ATOM 748 N GLY A 47 1.453 4.301 11.767 1.00 0.99 N ATOM 749 CA GLY A 47 0.497 5.028 12.544 1.00 1.10 C ATOM 750 C GLY A 47 -0.221 6.069 11.755 1.00 1.03 C ATOM 751 O GLY A 47 -0.986 6.883 12.268 1.00 1.30 O ATOM 0 H GLY A 47 1.761 4.794 10.929 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -0.229 4.331 12.962 1.00 1.10 H new ATOM 0 HA3 GLY A 47 1.004 5.502 13.384 1.00 1.10 H new ATOM 755 N LYS A 48 0.000 5.941 10.435 1.00 0.98 N ATOM 756 CA LYS A 48 -0.492 6.900 9.494 1.00 1.05 C ATOM 757 C LYS A 48 -0.894 6.252 8.214 1.00 0.84 C ATOM 758 O LYS A 48 -0.805 5.033 8.077 1.00 0.81 O ATOM 759 CB LYS A 48 0.546 8.007 9.248 1.00 1.42 C ATOM 760 CG LYS A 48 1.883 7.478 8.727 1.00 1.61 C ATOM 761 CD LYS A 48 2.885 8.620 8.545 1.00 1.87 C ATOM 762 CE LYS A 48 4.331 8.128 8.445 1.00 2.22 C ATOM 763 NZ LYS A 48 5.222 9.301 8.594 1.00 2.55 N ATOM 0 H LYS A 48 0.522 5.170 10.017 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.383 7.358 9.924 1.00 1.05 H new ATOM 0 HB2 LYS A 48 0.142 8.722 8.531 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.715 8.550 10.178 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.285 6.743 9.424 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.731 6.966 7.777 1.00 1.61 H new ATOM 0 HD2 LYS A 48 2.633 9.179 7.644 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.798 9.311 9.383 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.538 7.391 9.221 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.502 7.638 7.486 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.214 8.994 8.530 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.022 9.987 7.838 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.057 9.747 9.519 1.00 2.55 H new ATOM 777 N GLN A 49 -1.430 7.029 7.255 1.00 0.84 N ATOM 778 CA GLN A 49 -1.730 6.639 5.912 1.00 0.80 C ATOM 779 C GLN A 49 -0.785 7.331 4.991 1.00 0.72 C ATOM 780 O GLN A 49 -0.183 8.332 5.378 1.00 0.83 O ATOM 781 CB GLN A 49 -3.179 6.943 5.500 1.00 1.03 C ATOM 782 CG GLN A 49 -4.206 6.395 6.492 1.00 1.67 C ATOM 783 CD GLN A 49 -5.656 6.679 6.127 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.051 7.149 5.061 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.531 6.370 7.122 1.00 2.48 N ATOM 0 H GLN A 49 -1.671 8.004 7.434 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.616 5.557 5.851 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.307 8.022 5.410 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.369 6.516 4.515 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -4.071 5.317 6.576 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.003 6.819 7.476 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -6.188 5.981 8.000 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.530 6.527 6.990 1.00 2.48 H new ATOM 794 N LEU A 50 -0.570 6.786 3.781 1.00 0.69 N ATOM 795 CA LEU A 50 0.416 7.311 2.888 1.00 0.66 C ATOM 796 C LEU A 50 -0.170 8.128 1.788 1.00 0.72 C ATOM 797 O LEU A 50 -1.182 7.705 1.232 1.00 0.90 O ATOM 798 CB LEU A 50 1.200 6.088 2.384 1.00 0.65 C ATOM 799 CG LEU A 50 1.645 5.120 3.495 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.386 3.943 2.839 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.642 5.913 4.357 1.00 0.74 C ATOM 0 H LEU A 50 -1.080 5.980 3.420 1.00 0.69 H new ATOM 0 HA LEU A 50 1.074 8.017 3.395 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.582 5.544 1.670 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.082 6.433 1.844 1.00 0.65 H new ATOM 0 HG LEU A 50 0.807 4.742 4.081 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.711 3.243 3.609 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.718 3.434 2.145 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.255 4.317 2.298 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.001 5.283 5.171 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.485 6.227 3.742 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.147 6.792 4.770 1.00 0.74 H new ATOM 813 N GLU A 51 0.429 9.280 1.435 1.00 0.70 N ATOM 814 CA GLU A 51 0.078 10.191 0.390 1.00 0.76 C ATOM 815 C GLU A 51 0.471 9.652 -0.943 1.00 0.77 C ATOM 816 O GLU A 51 1.540 9.050 -1.031 1.00 1.23 O ATOM 817 CB GLU A 51 0.586 11.609 0.702 1.00 0.88 C ATOM 818 CG GLU A 51 0.237 12.158 2.086 1.00 1.35 C ATOM 819 CD GLU A 51 0.569 13.630 2.288 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.582 14.175 1.773 1.00 1.89 O ATOM 821 OE2 GLU A 51 -0.141 14.311 3.074 1.00 1.94 O ATOM 0 H GLU A 51 1.252 9.606 1.942 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.006 10.290 0.339 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.671 11.617 0.593 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.185 12.290 -0.049 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.829 12.012 2.262 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.767 11.573 2.838 1.00 1.35 H new ATOM 828 N ASP A 52 -0.277 9.804 -2.051 1.00 0.66 N ATOM 829 CA ASP A 52 -0.062 8.988 -3.205 1.00 0.65 C ATOM 830 C ASP A 52 1.209 9.226 -3.946 1.00 0.60 C ATOM 831 O ASP A 52 2.041 8.330 -4.082 1.00 0.62 O ATOM 832 CB ASP A 52 -1.275 9.330 -4.087 1.00 0.81 C ATOM 833 CG ASP A 52 -2.539 8.877 -3.371 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.819 7.649 -3.380 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.273 9.686 -2.743 1.00 1.56 O ATOM 0 H ASP A 52 -1.027 10.489 -2.147 1.00 0.66 H new ATOM 0 HA ASP A 52 0.033 7.941 -2.916 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.313 10.402 -4.279 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.191 8.836 -5.055 1.00 0.81 H new ATOM 840 N GLY A 53 1.519 10.472 -4.346 1.00 0.68 N ATOM 841 CA GLY A 53 2.763 10.801 -4.971 1.00 0.73 C ATOM 842 C GLY A 53 3.873 11.107 -4.026 1.00 0.72 C ATOM 843 O GLY A 53 4.709 11.954 -4.339 1.00 0.97 O ATOM 0 H GLY A 53 0.892 11.268 -4.233 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.065 9.970 -5.608 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.610 11.662 -5.622 1.00 0.73 H new ATOM 847 N ARG A 54 4.071 10.374 -2.917 1.00 0.64 N ATOM 848 CA ARG A 54 5.264 10.447 -2.131 1.00 0.63 C ATOM 849 C ARG A 54 5.913 9.120 -2.330 1.00 0.59 C ATOM 850 O ARG A 54 5.336 8.176 -2.867 1.00 0.62 O ATOM 851 CB ARG A 54 5.036 10.610 -0.619 1.00 0.69 C ATOM 852 CG ARG A 54 4.147 11.794 -0.230 1.00 0.82 C ATOM 853 CD ARG A 54 4.560 13.161 -0.779 1.00 1.18 C ATOM 854 NE ARG A 54 3.485 14.082 -0.313 1.00 1.50 N ATOM 855 CZ ARG A 54 3.508 15.436 -0.484 1.00 2.00 C ATOM 856 NH1 ARG A 54 4.290 16.058 -1.413 1.00 2.48 N ATOM 857 NH2 ARG A 54 2.492 16.174 0.051 1.00 2.49 N ATOM 0 H ARG A 54 3.384 9.712 -2.556 1.00 0.64 H new ATOM 0 HA ARG A 54 5.836 11.320 -2.445 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.588 9.695 -0.232 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.003 10.723 -0.130 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.131 11.584 -0.565 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.118 11.857 0.858 1.00 0.82 H new ATOM 0 HD2 ARG A 54 5.536 13.464 -0.400 1.00 1.18 H new ATOM 0 HD3 ARG A 54 4.630 13.149 -1.867 1.00 1.18 H new ATOM 0 HE ARG A 54 2.681 13.675 0.164 1.00 1.50 H new ATOM 0 HH11 ARG A 54 4.896 15.507 -2.021 1.00 2.48 H new ATOM 0 HH12 ARG A 54 4.269 17.074 -1.499 1.00 2.48 H new ATOM 0 HH21 ARG A 54 1.741 15.712 0.563 1.00 2.49 H new ATOM 0 HH22 ARG A 54 2.484 17.188 -0.062 1.00 2.49 H new ATOM 871 N THR A 55 7.218 8.955 -2.054 1.00 0.63 N ATOM 872 CA THR A 55 7.974 7.746 -2.171 1.00 0.61 C ATOM 873 C THR A 55 7.963 6.968 -0.899 1.00 0.59 C ATOM 874 O THR A 55 7.698 7.508 0.173 1.00 0.64 O ATOM 875 CB THR A 55 9.398 7.984 -2.576 1.00 0.68 C ATOM 876 OG1 THR A 55 10.048 8.874 -1.681 1.00 0.75 O ATOM 877 CG2 THR A 55 9.450 8.458 -4.038 1.00 0.76 C ATOM 0 H THR A 55 7.791 9.731 -1.722 1.00 0.63 H new ATOM 0 HA THR A 55 7.483 7.175 -2.959 1.00 0.61 H new ATOM 0 HB THR A 55 9.951 7.047 -2.515 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.974 8.584 -1.546 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.487 8.630 -4.328 1.00 0.76 H new ATOM 0 HG22 THR A 55 9.014 7.695 -4.683 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.886 9.385 -4.140 1.00 0.76 H new ATOM 885 N LEU A 56 8.318 5.677 -1.028 1.00 0.58 N ATOM 886 CA LEU A 56 8.600 4.743 0.018 1.00 0.59 C ATOM 887 C LEU A 56 9.798 5.171 0.793 1.00 0.64 C ATOM 888 O LEU A 56 9.934 4.985 2.001 1.00 0.70 O ATOM 889 CB LEU A 56 8.742 3.355 -0.627 1.00 0.60 C ATOM 890 CG LEU A 56 7.536 2.606 -1.220 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.920 1.510 -2.227 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.745 1.910 -0.100 1.00 1.03 C ATOM 0 H LEU A 56 8.416 5.250 -1.949 1.00 0.58 H new ATOM 0 HA LEU A 56 7.791 4.700 0.747 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.476 3.453 -1.427 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.179 2.701 0.127 1.00 0.60 H new ATOM 0 HG LEU A 56 6.952 3.369 -1.735 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.017 1.027 -2.601 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.465 1.955 -3.059 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.551 0.769 -1.736 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.893 1.383 -0.530 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.391 1.198 0.414 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.389 2.655 0.611 1.00 1.03 H new ATOM 904 N SER A 57 10.775 5.816 0.132 1.00 0.68 N ATOM 905 CA SER A 57 11.992 6.318 0.692 1.00 0.75 C ATOM 906 C SER A 57 11.820 7.393 1.710 1.00 0.76 C ATOM 907 O SER A 57 12.327 7.345 2.829 1.00 0.84 O ATOM 908 CB SER A 57 13.030 6.749 -0.358 1.00 0.84 C ATOM 909 OG SER A 57 12.654 7.765 -1.275 1.00 1.19 O ATOM 0 H SER A 57 10.709 6.000 -0.869 1.00 0.68 H new ATOM 0 HA SER A 57 12.382 5.446 1.216 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.922 7.086 0.170 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.314 5.867 -0.932 1.00 0.84 H new ATOM 0 HG SER A 57 13.399 7.947 -1.885 1.00 1.19 H new ATOM 915 N ASP A 58 11.081 8.438 1.296 1.00 0.75 N ATOM 916 CA ASP A 58 10.732 9.473 2.219 1.00 0.78 C ATOM 917 C ASP A 58 10.014 8.997 3.434 1.00 0.77 C ATOM 918 O ASP A 58 10.196 9.561 4.512 1.00 0.86 O ATOM 919 CB ASP A 58 9.858 10.581 1.605 1.00 0.83 C ATOM 920 CG ASP A 58 9.831 11.864 2.423 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.892 12.535 2.530 1.00 1.86 O ATOM 922 OD2 ASP A 58 8.735 12.278 2.887 1.00 1.90 O ATOM 0 H ASP A 58 10.732 8.566 0.346 1.00 0.75 H new ATOM 0 HA ASP A 58 11.710 9.866 2.497 1.00 0.78 H new ATOM 0 HB2 ASP A 58 10.224 10.807 0.603 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.839 10.209 1.496 1.00 0.83 H new ATOM 927 N TYR A 59 9.168 7.956 3.333 1.00 0.72 N ATOM 928 CA TYR A 59 8.411 7.512 4.462 1.00 0.73 C ATOM 929 C TYR A 59 9.195 6.620 5.361 1.00 0.76 C ATOM 930 O TYR A 59 8.706 6.112 6.369 1.00 0.89 O ATOM 931 CB TYR A 59 7.206 6.702 3.953 1.00 0.73 C ATOM 932 CG TYR A 59 6.098 7.636 3.604 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.640 8.426 4.632 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.417 7.647 2.409 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.540 9.235 4.473 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.356 8.502 2.231 1.00 0.70 C ATOM 937 CZ TYR A 59 3.860 9.245 3.277 1.00 0.74 C ATOM 938 OH TYR A 59 2.751 10.109 3.161 1.00 0.86 O ATOM 0 H TYR A 59 9.009 7.425 2.477 1.00 0.72 H new ATOM 0 HA TYR A 59 8.115 8.398 5.024 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.490 6.114 3.080 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.877 5.998 4.718 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.154 8.411 5.582 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.716 6.984 1.611 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.209 9.863 5.287 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.904 8.592 1.254 1.00 0.70 H new ATOM 0 HH TYR A 59 2.833 10.638 2.340 1.00 0.86 H new ATOM 948 N ASN A 60 10.437 6.283 4.972 1.00 0.74 N ATOM 949 CA ASN A 60 11.419 5.390 5.506 1.00 0.79 C ATOM 950 C ASN A 60 10.999 3.966 5.639 1.00 0.75 C ATOM 951 O ASN A 60 11.202 3.218 6.593 1.00 0.86 O ATOM 952 CB ASN A 60 12.117 5.878 6.786 1.00 0.95 C ATOM 953 CG ASN A 60 12.862 7.149 6.405 1.00 1.25 C ATOM 954 OD1 ASN A 60 14.054 7.015 6.133 1.00 1.84 O ATOM 955 ND2 ASN A 60 12.222 8.339 6.565 1.00 1.83 N ATOM 0 H ASN A 60 10.811 6.721 4.130 1.00 0.74 H new ATOM 0 HA ASN A 60 12.164 5.410 4.711 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.391 6.074 7.575 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.805 5.123 7.166 1.00 0.95 H new ATOM 0 HD21 ASN A 60 12.737 9.213 6.459 1.00 1.83 H new ATOM 0 HD22 ASN A 60 11.227 8.357 6.791 1.00 1.83 H new ATOM 962 N ILE A 61 10.294 3.477 4.602 1.00 0.67 N ATOM 963 CA ILE A 61 9.864 2.114 4.587 1.00 0.65 C ATOM 964 C ILE A 61 10.907 1.191 4.058 1.00 0.66 C ATOM 965 O ILE A 61 11.346 1.321 2.917 1.00 0.75 O ATOM 966 CB ILE A 61 8.670 2.004 3.686 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.604 3.036 4.093 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.022 0.610 3.637 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.417 3.309 3.171 1.00 0.82 C ATOM 0 H ILE A 61 10.024 4.020 3.782 1.00 0.67 H new ATOM 0 HA ILE A 61 9.641 1.830 5.616 1.00 0.65 H new ATOM 0 HB ILE A 61 9.052 2.199 2.684 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.201 2.724 5.057 1.00 0.70 H new ATOM 0 HG13 ILE A 61 8.116 3.985 4.253 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.168 0.629 2.960 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.751 -0.118 3.281 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.687 0.329 4.636 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.772 4.063 3.622 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.779 3.670 2.208 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.851 2.389 3.024 1.00 0.82 H new ATOM 981 N GLN A 62 11.292 0.193 4.873 1.00 0.67 N ATOM 982 CA GLN A 62 12.357 -0.689 4.511 1.00 0.70 C ATOM 983 C GLN A 62 11.883 -1.972 3.920 1.00 0.62 C ATOM 984 O GLN A 62 10.713 -2.247 3.659 1.00 0.64 O ATOM 985 CB GLN A 62 13.209 -0.909 5.774 1.00 0.85 C ATOM 986 CG GLN A 62 13.814 0.328 6.442 1.00 1.27 C ATOM 987 CD GLN A 62 14.617 -0.193 7.625 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.845 -0.146 7.630 1.00 2.08 O ATOM 989 NE2 GLN A 62 13.920 -0.558 8.734 1.00 2.16 N ATOM 0 H GLN A 62 10.867 -0.003 5.780 1.00 0.67 H new ATOM 0 HA GLN A 62 12.953 -0.236 3.719 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.591 -1.421 6.512 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.024 -1.585 5.516 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.451 0.876 5.747 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.035 1.016 6.770 1.00 1.27 H new ATOM 0 HE21 GLN A 62 12.901 -0.590 8.708 1.00 2.16 H new ATOM 0 HE22 GLN A 62 14.416 -0.799 9.592 1.00 2.16 H new ATOM 998 N LYS A 63 12.882 -2.845 3.701 1.00 0.64 N ATOM 999 CA LYS A 63 12.628 -4.201 3.322 1.00 0.62 C ATOM 1000 C LYS A 63 11.821 -5.021 4.269 1.00 0.59 C ATOM 1001 O LYS A 63 11.985 -5.137 5.482 1.00 0.66 O ATOM 1002 CB LYS A 63 13.949 -4.969 3.146 1.00 0.74 C ATOM 1003 CG LYS A 63 15.085 -4.851 4.165 1.00 0.89 C ATOM 1004 CD LYS A 63 16.184 -5.913 4.093 1.00 1.11 C ATOM 1005 CE LYS A 63 17.093 -5.691 2.882 1.00 1.47 C ATOM 1006 NZ LYS A 63 18.399 -6.333 3.155 1.00 2.12 N ATOM 0 H LYS A 63 13.871 -2.611 3.787 1.00 0.64 H new ATOM 0 HA LYS A 63 12.051 -4.082 2.405 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.694 -6.026 3.077 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.359 -4.677 2.179 1.00 0.74 H new ATOM 0 HG2 LYS A 63 15.549 -3.872 4.046 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.650 -4.878 5.164 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.778 -5.887 5.006 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.732 -6.903 4.035 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.641 -6.116 1.986 1.00 1.47 H new ATOM 0 HE3 LYS A 63 17.225 -4.625 2.697 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 19.032 -6.193 2.342 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 18.825 -5.907 4.003 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 18.259 -7.351 3.313 1.00 2.12 H new ATOM 1020 N GLU A 64 10.812 -5.711 3.708 1.00 0.57 N ATOM 1021 CA GLU A 64 9.962 -6.665 4.348 1.00 0.58 C ATOM 1022 C GLU A 64 8.967 -6.065 5.281 1.00 0.56 C ATOM 1023 O GLU A 64 8.467 -6.595 6.272 1.00 0.70 O ATOM 1024 CB GLU A 64 10.679 -7.898 4.924 1.00 0.72 C ATOM 1025 CG GLU A 64 11.425 -8.770 3.913 1.00 0.96 C ATOM 1026 CD GLU A 64 12.598 -9.507 4.543 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.716 -8.924 4.541 1.00 1.71 O ATOM 1028 OE2 GLU A 64 12.407 -10.699 4.902 1.00 1.69 O ATOM 0 H GLU A 64 10.573 -5.590 2.724 1.00 0.57 H new ATOM 0 HA GLU A 64 9.375 -7.066 3.522 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.390 -7.561 5.679 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.942 -8.517 5.435 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.734 -9.493 3.480 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.787 -8.146 3.095 1.00 0.96 H new ATOM 1035 N SER A 65 8.546 -4.837 4.928 1.00 0.51 N ATOM 1036 CA SER A 65 7.700 -3.987 5.709 1.00 0.51 C ATOM 1037 C SER A 65 6.280 -4.290 5.375 1.00 0.43 C ATOM 1038 O SER A 65 5.921 -4.881 4.358 1.00 0.50 O ATOM 1039 CB SER A 65 7.970 -2.495 5.457 1.00 0.65 C ATOM 1040 OG SER A 65 9.239 -2.132 5.980 1.00 1.04 O ATOM 0 H SER A 65 8.814 -4.411 4.041 1.00 0.51 H new ATOM 0 HA SER A 65 7.910 -4.182 6.761 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.936 -2.287 4.388 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.190 -1.893 5.923 1.00 0.65 H new ATOM 0 HG SER A 65 9.884 -2.049 5.246 1.00 1.04 H new ATOM 1046 N THR A 66 5.307 -3.917 6.225 1.00 0.45 N ATOM 1047 CA THR A 66 3.911 -4.175 6.039 1.00 0.45 C ATOM 1048 C THR A 66 3.126 -2.924 5.842 1.00 0.43 C ATOM 1049 O THR A 66 2.908 -2.077 6.706 1.00 0.58 O ATOM 1050 CB THR A 66 3.147 -4.971 7.055 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.930 -6.080 7.473 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.878 -5.609 6.467 1.00 0.78 C ATOM 0 H THR A 66 5.504 -3.409 7.087 1.00 0.45 H new ATOM 0 HA THR A 66 3.991 -4.813 5.159 1.00 0.45 H new ATOM 0 HB THR A 66 2.901 -4.275 7.857 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.432 -6.600 8.138 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.362 -6.174 7.243 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.220 -4.827 6.088 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.152 -6.279 5.652 1.00 0.78 H new ATOM 1060 N LEU A 67 2.557 -2.762 4.635 1.00 0.38 N ATOM 1061 CA LEU A 67 1.607 -1.788 4.191 1.00 0.38 C ATOM 1062 C LEU A 67 0.243 -2.367 4.343 1.00 0.37 C ATOM 1063 O LEU A 67 0.039 -3.501 3.915 1.00 0.50 O ATOM 1064 CB LEU A 67 1.781 -1.290 2.746 1.00 0.46 C ATOM 1065 CG LEU A 67 3.183 -0.777 2.375 1.00 0.65 C ATOM 1066 CD1 LEU A 67 3.126 -0.189 0.954 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.782 0.159 3.437 1.00 1.31 C ATOM 0 H LEU A 67 2.797 -3.398 3.875 1.00 0.38 H new ATOM 0 HA LEU A 67 1.771 -0.908 4.813 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.522 -2.104 2.068 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.064 -0.488 2.570 1.00 0.46 H new ATOM 0 HG LEU A 67 3.889 -1.608 2.364 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.112 0.180 0.673 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.815 -0.963 0.252 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.410 0.633 0.929 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.771 0.487 3.117 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.135 1.027 3.563 1.00 1.31 H new ATOM 0 HD23 LEU A 67 3.865 -0.372 4.385 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.735 -1.711 4.994 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.033 -2.258 5.241 1.00 0.37 C ATOM 1081 C HIS A 68 -3.147 -1.610 4.493 1.00 0.35 C ATOM 1082 O HIS A 68 -3.476 -0.426 4.563 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.395 -2.221 6.735 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.585 -3.226 7.499 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.390 -2.834 8.065 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.803 -4.488 7.955 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.068 -3.838 8.860 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.795 -4.836 8.832 1.00 1.51 N ATOM 0 H HIS A 68 -0.618 -0.767 5.361 1.00 0.35 H new ATOM 0 HA HIS A 68 -1.941 -3.282 4.880 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.216 -1.222 7.134 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.457 -2.429 6.863 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -2.634 -5.119 7.675 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.989 -3.821 9.423 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -0.729 -5.705 9.361 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.789 -2.412 3.624 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.800 -2.005 2.699 1.00 0.38 C ATOM 1098 C LEU A 69 -6.170 -1.959 3.285 1.00 0.41 C ATOM 1099 O LEU A 69 -6.747 -2.919 3.791 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.696 -2.896 1.451 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.713 -2.717 0.312 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.623 -1.306 -0.293 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.525 -3.871 -0.686 1.00 1.14 C ATOM 0 H LEU A 69 -3.587 -3.410 3.565 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.621 -0.968 2.415 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.702 -2.753 1.028 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.755 -3.933 1.783 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.738 -2.778 0.679 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.353 -1.207 -1.096 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.830 -0.565 0.479 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.621 -1.144 -0.691 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.237 -3.764 -1.504 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.510 -3.847 -1.083 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.694 -4.821 -0.179 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.727 -0.736 3.300 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.112 -0.546 3.602 1.00 0.56 C ATOM 1117 C VAL A 70 -8.814 0.146 2.485 1.00 0.55 C ATOM 1118 O VAL A 70 -8.181 0.804 1.661 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.231 0.197 4.899 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -7.694 -0.654 6.062 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.590 1.591 4.800 1.00 0.97 C ATOM 0 H VAL A 70 -6.217 0.125 3.102 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.601 -1.514 3.714 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.285 0.374 5.115 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -7.789 -0.097 6.994 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -8.267 -1.579 6.131 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -6.645 -0.890 5.886 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.691 2.107 5.755 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.533 1.489 4.553 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -8.090 2.167 4.022 1.00 0.97 H new ATOM 1131 N LEU A 71 -10.155 0.078 2.406 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.932 0.719 1.392 1.00 0.84 C ATOM 1133 C LEU A 71 -11.328 2.060 1.908 1.00 0.85 C ATOM 1134 O LEU A 71 -11.160 2.379 3.083 1.00 1.03 O ATOM 1135 CB LEU A 71 -12.077 -0.163 0.864 1.00 1.26 C ATOM 1136 CG LEU A 71 -11.770 -1.588 0.373 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -13.042 -2.388 0.047 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -10.754 -1.586 -0.782 1.00 2.78 C ATOM 0 H LEU A 71 -10.720 -0.444 3.075 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.341 0.874 0.489 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.820 -0.244 1.658 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.548 0.372 0.040 1.00 1.26 H new ATOM 0 HG LEU A 71 -11.298 -2.113 1.203 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -12.767 -3.386 -0.295 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -13.660 -2.468 0.941 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -13.602 -1.878 -0.737 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -10.563 -2.611 -1.101 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -11.156 -1.014 -1.619 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.822 -1.131 -0.446 1.00 2.78 H new