USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 426 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 56 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 57 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 177:sc= 0.0248 (180deg=0.0197) USER MOD Single : A 2 GLN : amide:sc=-0.00584 X(o=-0.0058,f=-0.032) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.611 K(o=-0.61,f=-4.3!) USER MOD Single : A 8 ASN :FLIP amide:sc=-0.00779 F(o=-0.61,f=-0.0078) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 159:sc=-0.00856 (180deg=-0.144) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -150:sc= -0.11 (180deg=-0.716) USER MOD Single : A 17 ASN : amide:sc= -0.0518 X(o=-0.052,f=-0.34) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= 0.173 F(o=-0.41,f=0.17) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -168:sc= -1.62! (180deg=-1.82) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN :FLIP amide:sc= -2.84 F(o=-3.8!,f=-2.8) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 ASN : amide:sc= -0.014 K(o=-0.014,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.325 0.000 0.000 1.00 1.00 N ATOM 2 CA MET A 1 2.073 0.000 -1.245 1.00 1.00 C ATOM 3 C MET A 1 3.561 0.249 -0.991 1.00 1.00 C ATOM 4 O MET A 1 4.406 -0.545 -1.401 1.00 1.00 O ATOM 5 CB MET A 1 1.525 1.088 -2.171 1.00 1.00 C ATOM 6 CG MET A 1 0.656 0.481 -3.275 1.00 1.00 C ATOM 7 SD MET A 1 -0.934 0.014 -2.613 1.00 1.00 S ATOM 8 CE MET A 1 -2.007 0.919 -3.716 1.00 1.00 C ATOM 0 H1 MET A 1 0.312 -0.120 -0.203 1.00 1.00 H new ATOM 0 H2 MET A 1 1.652 -0.782 0.602 1.00 1.00 H new ATOM 0 H3 MET A 1 1.474 0.903 0.495 1.00 1.00 H new ATOM 0 HA MET A 1 1.962 -0.978 -1.713 1.00 1.00 H new ATOM 0 HB2 MET A 1 0.938 1.802 -1.592 1.00 1.00 H new ATOM 0 HB3 MET A 1 2.351 1.642 -2.617 1.00 1.00 H new ATOM 0 HG2 MET A 1 0.525 1.201 -4.083 1.00 1.00 H new ATOM 0 HG3 MET A 1 1.152 -0.391 -3.701 1.00 1.00 H new ATOM 0 HE1 MET A 1 -3.046 0.739 -3.442 1.00 1.00 H new ATOM 0 HE2 MET A 1 -1.791 1.985 -3.640 1.00 1.00 H new ATOM 0 HE3 MET A 1 -1.839 0.587 -4.741 1.00 1.00 H new ATOM 18 N GLN A 2 3.837 1.355 -0.315 1.00 1.00 N ATOM 19 CA GLN A 2 5.208 1.718 -0.001 1.00 1.00 C ATOM 20 C GLN A 2 5.259 2.529 1.295 1.00 1.00 C ATOM 21 O GLN A 2 5.633 3.700 1.285 1.00 1.00 O ATOM 22 CB GLN A 2 5.849 2.490 -1.156 1.00 1.00 C ATOM 23 CG GLN A 2 5.120 3.813 -1.403 1.00 1.00 C ATOM 24 CD GLN A 2 6.106 4.981 -1.461 1.00 1.00 C ATOM 25 OE1 GLN A 2 6.142 5.840 -0.595 1.00 1.00 O ATOM 26 NE2 GLN A 2 6.903 4.964 -2.526 1.00 1.00 N ATOM 0 H GLN A 2 3.134 2.012 0.024 1.00 1.00 H new ATOM 0 HA GLN A 2 5.781 0.802 0.143 1.00 1.00 H new ATOM 0 HB2 GLN A 2 6.897 2.685 -0.930 1.00 1.00 H new ATOM 0 HB3 GLN A 2 5.825 1.883 -2.061 1.00 1.00 H new ATOM 0 HG2 GLN A 2 4.563 3.756 -2.338 1.00 1.00 H new ATOM 0 HG3 GLN A 2 4.393 3.985 -0.609 1.00 1.00 H new ATOM 0 HE21 GLN A 2 6.820 4.215 -3.213 1.00 1.00 H new ATOM 0 HE22 GLN A 2 7.597 5.700 -2.655 1.00 1.00 H new ATOM 35 N LYS A 3 4.876 1.872 2.381 1.00 1.00 N ATOM 36 CA LYS A 3 4.874 2.517 3.683 1.00 1.00 C ATOM 37 C LYS A 3 5.174 1.477 4.764 1.00 1.00 C ATOM 38 O LYS A 3 4.409 0.532 4.951 1.00 1.00 O ATOM 39 CB LYS A 3 3.561 3.272 3.904 1.00 1.00 C ATOM 40 CG LYS A 3 3.816 4.637 4.548 1.00 1.00 C ATOM 41 CD LYS A 3 4.336 5.641 3.517 1.00 1.00 C ATOM 42 CE LYS A 3 3.184 6.250 2.715 1.00 1.00 C ATOM 43 NZ LYS A 3 3.462 7.670 2.405 1.00 1.00 N ATOM 0 H LYS A 3 4.565 0.900 2.385 1.00 1.00 H new ATOM 0 HA LYS A 3 5.661 3.269 3.737 1.00 1.00 H new ATOM 0 HB2 LYS A 3 3.049 3.405 2.951 1.00 1.00 H new ATOM 0 HB3 LYS A 3 2.901 2.683 4.541 1.00 1.00 H new ATOM 0 HG2 LYS A 3 2.894 5.011 4.992 1.00 1.00 H new ATOM 0 HG3 LYS A 3 4.540 4.532 5.356 1.00 1.00 H new ATOM 0 HD2 LYS A 3 4.890 6.432 4.022 1.00 1.00 H new ATOM 0 HD3 LYS A 3 5.033 5.145 2.841 1.00 1.00 H new ATOM 0 HE2 LYS A 3 3.042 5.691 1.790 1.00 1.00 H new ATOM 0 HE3 LYS A 3 2.256 6.170 3.282 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 2.670 8.068 1.860 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 3.575 8.203 3.291 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 4.336 7.739 1.845 1.00 1.00 H new ATOM 56 N GLY A 4 6.290 1.685 5.447 1.00 1.00 N ATOM 57 CA GLY A 4 6.701 0.777 6.504 1.00 1.00 C ATOM 58 C GLY A 4 7.042 -0.603 5.939 1.00 1.00 C ATOM 59 O GLY A 4 7.972 -0.741 5.145 1.00 1.00 O ATOM 0 H GLY A 4 6.923 2.469 5.289 1.00 1.00 H new ATOM 0 HA2 GLY A 4 7.568 1.186 7.023 1.00 1.00 H new ATOM 0 HA3 GLY A 4 5.903 0.685 7.240 1.00 1.00 H new ATOM 63 N ASN A 5 6.272 -1.591 6.370 1.00 1.00 N ATOM 64 CA ASN A 5 6.481 -2.956 5.917 1.00 1.00 C ATOM 65 C ASN A 5 5.296 -3.388 5.050 1.00 1.00 C ATOM 66 O ASN A 5 5.478 -3.800 3.906 1.00 1.00 O ATOM 67 CB ASN A 5 6.577 -3.920 7.101 1.00 1.00 C ATOM 68 CG ASN A 5 5.577 -3.546 8.196 1.00 1.00 C ATOM 69 OD1 ASN A 5 5.602 -2.460 8.751 1.00 1.00 O ATOM 70 ND2 ASN A 5 4.697 -4.504 8.475 1.00 1.00 N ATOM 0 H ASN A 5 5.502 -1.474 7.028 1.00 1.00 H new ATOM 0 HA ASN A 5 7.412 -2.985 5.352 1.00 1.00 H new ATOM 0 HB2 ASN A 5 6.386 -4.938 6.762 1.00 1.00 H new ATOM 0 HB3 ASN A 5 7.589 -3.904 7.507 1.00 1.00 H new ATOM 0 HD21 ASN A 5 3.987 -4.352 9.192 1.00 1.00 H new ATOM 0 HD22 ASN A 5 4.732 -5.391 7.972 1.00 1.00 H new ATOM 77 N PHE A 6 4.109 -3.279 5.630 1.00 1.00 N ATOM 78 CA PHE A 6 2.895 -3.653 4.924 1.00 1.00 C ATOM 79 C PHE A 6 1.670 -3.513 5.830 1.00 1.00 C ATOM 80 O PHE A 6 0.621 -3.043 5.392 1.00 1.00 O ATOM 81 CB PHE A 6 3.049 -5.120 4.518 1.00 1.00 C ATOM 82 CG PHE A 6 3.552 -6.028 5.642 1.00 1.00 C ATOM 83 CD1 PHE A 6 2.686 -6.483 6.588 1.00 1.00 C ATOM 84 CD2 PHE A 6 4.864 -6.381 5.695 1.00 1.00 C ATOM 85 CE1 PHE A 6 3.153 -7.326 7.631 1.00 1.00 C ATOM 86 CE2 PHE A 6 5.331 -7.224 6.738 1.00 1.00 C ATOM 87 CZ PHE A 6 4.466 -7.678 7.684 1.00 1.00 C ATOM 0 H PHE A 6 3.962 -2.937 6.580 1.00 1.00 H new ATOM 0 HA PHE A 6 2.751 -3.004 4.060 1.00 1.00 H new ATOM 0 HB2 PHE A 6 2.086 -5.492 4.168 1.00 1.00 H new ATOM 0 HB3 PHE A 6 3.740 -5.183 3.677 1.00 1.00 H new ATOM 0 HD1 PHE A 6 1.644 -6.203 6.546 1.00 1.00 H new ATOM 0 HD2 PHE A 6 5.551 -6.020 4.944 1.00 1.00 H new ATOM 0 HE1 PHE A 6 2.466 -7.688 8.382 1.00 1.00 H new ATOM 0 HE2 PHE A 6 6.373 -7.505 6.780 1.00 1.00 H new ATOM 0 HZ PHE A 6 4.822 -8.318 8.478 1.00 1.00 H new ATOM 97 N ARG A 7 1.844 -3.929 7.076 1.00 1.00 N ATOM 98 CA ARG A 7 0.765 -3.855 8.046 1.00 1.00 C ATOM 99 C ARG A 7 0.889 -2.580 8.882 1.00 1.00 C ATOM 100 O ARG A 7 1.855 -2.412 9.625 1.00 1.00 O ATOM 101 CB ARG A 7 0.777 -5.070 8.977 1.00 1.00 C ATOM 102 CG ARG A 7 -0.646 -5.498 9.339 1.00 1.00 C ATOM 103 CD ARG A 7 -1.080 -4.886 10.673 1.00 1.00 C ATOM 104 NE ARG A 7 -2.074 -5.763 11.332 1.00 1.00 N ATOM 105 CZ ARG A 7 -3.405 -5.689 11.123 1.00 1.00 C ATOM 106 NH1 ARG A 7 -3.915 -4.776 10.268 1.00 1.00 N ATOM 107 NH2 ARG A 7 -4.201 -6.522 11.766 1.00 1.00 N ATOM 0 H ARG A 7 2.716 -4.318 7.436 1.00 1.00 H new ATOM 0 HA ARG A 7 -0.175 -3.842 7.495 1.00 1.00 H new ATOM 0 HB2 ARG A 7 1.298 -5.897 8.494 1.00 1.00 H new ATOM 0 HB3 ARG A 7 1.331 -4.831 9.885 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -1.334 -5.189 8.552 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -0.698 -6.585 9.399 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -0.214 -4.753 11.321 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.508 -3.897 10.507 1.00 1.00 H new ATOM 0 HE ARG A 7 -1.731 -6.468 11.985 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -3.293 -4.136 9.775 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -4.922 -4.727 10.116 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -3.808 -7.209 12.410 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -5.210 -6.479 11.619 1.00 1.00 H new ATOM 120 N ASN A 8 -0.103 -1.714 8.733 1.00 1.00 N ATOM 121 CA ASN A 8 -0.117 -0.459 9.465 1.00 1.00 C ATOM 122 C ASN A 8 -1.565 -0.034 9.714 1.00 1.00 C ATOM 123 O ASN A 8 -2.280 0.324 8.778 1.00 1.00 O ATOM 124 CB ASN A 8 0.572 0.651 8.669 1.00 1.00 C ATOM 125 CG ASN A 8 2.085 0.630 8.894 1.00 1.00 C ATOM 126 OD1 ASN A 8 2.734 -0.238 8.123 1.00 1.00 O flip ATOM 127 ND2 ASN A 8 2.627 1.353 9.712 1.00 1.00 N flip ATOM 0 H ASN A 8 -0.903 -1.857 8.116 1.00 1.00 H new ATOM 0 HA ASN A 8 0.414 -0.611 10.405 1.00 1.00 H new ATOM 0 HB2 ASN A 8 0.357 0.529 7.607 1.00 1.00 H new ATOM 0 HB3 ASN A 8 0.170 1.620 8.966 1.00 1.00 H new ATOM 0 HD21 ASN A 8 2.069 1.997 10.272 1.00 1.00 H new ATOM 0 HD22 ASN A 8 3.639 1.314 9.836 1.00 1.00 H new ATOM 134 N GLN A 9 -1.956 -0.088 10.979 1.00 1.00 N ATOM 135 CA GLN A 9 -3.307 0.287 11.361 1.00 1.00 C ATOM 136 C GLN A 9 -4.321 -0.676 10.740 1.00 1.00 C ATOM 137 O GLN A 9 -3.998 -1.403 9.802 1.00 1.00 O ATOM 138 CB GLN A 9 -3.608 1.733 10.963 1.00 1.00 C ATOM 139 CG GLN A 9 -2.741 2.712 11.757 1.00 1.00 C ATOM 140 CD GLN A 9 -3.332 4.123 11.719 1.00 1.00 C ATOM 141 OE1 GLN A 9 -3.158 4.871 10.771 1.00 1.00 O ATOM 142 NE2 GLN A 9 -4.037 4.444 12.800 1.00 1.00 N ATOM 0 H GLN A 9 -1.361 -0.386 11.752 1.00 1.00 H new ATOM 0 HA GLN A 9 -3.389 0.219 12.446 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -3.428 1.865 9.896 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -4.662 1.950 11.138 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -2.660 2.376 12.791 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -1.732 2.725 11.346 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -4.143 3.770 13.558 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -4.471 5.364 12.871 1.00 1.00 H new ATOM 151 N ARG A 10 -5.527 -0.649 11.288 1.00 1.00 N ATOM 152 CA ARG A 10 -6.590 -1.510 10.799 1.00 1.00 C ATOM 153 C ARG A 10 -7.423 -0.778 9.745 1.00 1.00 C ATOM 154 O ARG A 10 -8.637 -0.640 9.894 1.00 1.00 O ATOM 155 CB ARG A 10 -7.504 -1.959 11.941 1.00 1.00 C ATOM 156 CG ARG A 10 -8.270 -0.771 12.529 1.00 1.00 C ATOM 157 CD ARG A 10 -8.503 -0.959 14.029 1.00 1.00 C ATOM 158 NE ARG A 10 -9.179 0.233 14.589 1.00 1.00 N ATOM 159 CZ ARG A 10 -9.927 0.221 15.713 1.00 1.00 C ATOM 160 NH1 ARG A 10 -10.100 -0.923 16.408 1.00 1.00 N ATOM 161 NH2 ARG A 10 -10.485 1.345 16.123 1.00 1.00 N ATOM 0 H ARG A 10 -5.791 -0.044 12.066 1.00 1.00 H new ATOM 0 HA ARG A 10 -6.126 -2.390 10.353 1.00 1.00 H new ATOM 0 HB2 ARG A 10 -8.209 -2.706 11.576 1.00 1.00 H new ATOM 0 HB3 ARG A 10 -6.910 -2.436 12.721 1.00 1.00 H new ATOM 0 HG2 ARG A 10 -7.711 0.149 12.356 1.00 1.00 H new ATOM 0 HG3 ARG A 10 -9.227 -0.662 12.019 1.00 1.00 H new ATOM 0 HD2 ARG A 10 -9.111 -1.847 14.203 1.00 1.00 H new ATOM 0 HD3 ARG A 10 -7.552 -1.120 14.536 1.00 1.00 H new ATOM 0 HE ARG A 10 -9.073 1.119 14.095 1.00 1.00 H new ATOM 0 HH11 ARG A 10 -9.664 -1.787 16.085 1.00 1.00 H new ATOM 0 HH12 ARG A 10 -10.667 -0.924 17.256 1.00 1.00 H new ATOM 0 HH21 ARG A 10 -10.348 2.205 15.593 1.00 1.00 H new ATOM 0 HH22 ARG A 10 -11.053 1.353 16.970 1.00 1.00 H new ATOM 174 N LYS A 11 -6.739 -0.328 8.703 1.00 1.00 N ATOM 175 CA LYS A 11 -7.401 0.386 7.625 1.00 1.00 C ATOM 176 C LYS A 11 -7.804 -0.607 6.533 1.00 1.00 C ATOM 177 O LYS A 11 -8.990 -0.802 6.274 1.00 1.00 O ATOM 178 CB LYS A 11 -6.520 1.531 7.121 1.00 1.00 C ATOM 179 CG LYS A 11 -7.134 2.192 5.885 1.00 1.00 C ATOM 180 CD LYS A 11 -6.765 3.676 5.817 1.00 1.00 C ATOM 181 CE LYS A 11 -5.994 3.990 4.533 1.00 1.00 C ATOM 182 NZ LYS A 11 -6.856 3.786 3.348 1.00 1.00 N ATOM 0 H LYS A 11 -5.733 -0.444 8.583 1.00 1.00 H new ATOM 0 HA LYS A 11 -8.318 0.854 7.984 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -6.395 2.273 7.910 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -5.527 1.152 6.880 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.785 1.685 4.986 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -8.218 2.084 5.911 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -7.670 4.282 5.860 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -6.161 3.944 6.683 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -5.638 5.020 4.558 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -5.114 3.350 4.464 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -6.472 4.321 2.543 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -6.885 2.774 3.110 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -7.818 4.120 3.557 1.00 1.00 H new ATOM 195 N THR A 12 -6.793 -1.208 5.923 1.00 1.00 N ATOM 196 CA THR A 12 -7.027 -2.176 4.865 1.00 1.00 C ATOM 197 C THR A 12 -5.721 -2.875 4.483 1.00 1.00 C ATOM 198 O THR A 12 -4.644 -2.292 4.598 1.00 1.00 O ATOM 199 CB THR A 12 -7.690 -1.447 3.695 1.00 1.00 C ATOM 200 OG1 THR A 12 -7.962 -2.479 2.751 1.00 1.00 O ATOM 201 CG2 THR A 12 -6.723 -0.516 2.961 1.00 1.00 C ATOM 0 H THR A 12 -5.810 -1.043 6.141 1.00 1.00 H new ATOM 0 HA THR A 12 -7.699 -2.968 5.196 1.00 1.00 H new ATOM 0 HB THR A 12 -8.540 -0.871 4.062 1.00 1.00 H new ATOM 0 HG1 THR A 12 -8.394 -2.094 1.961 1.00 1.00 H new ATOM 0 HG21 THR A 12 -7.244 -0.024 2.140 1.00 1.00 H new ATOM 0 HG22 THR A 12 -6.345 0.236 3.654 1.00 1.00 H new ATOM 0 HG23 THR A 12 -5.889 -1.096 2.565 1.00 1.00 H new ATOM 209 N VAL A 13 -5.859 -4.115 4.037 1.00 1.00 N ATOM 210 CA VAL A 13 -4.703 -4.900 3.638 1.00 1.00 C ATOM 211 C VAL A 13 -5.117 -5.893 2.550 1.00 1.00 C ATOM 212 O VAL A 13 -6.293 -6.235 2.432 1.00 1.00 O ATOM 213 CB VAL A 13 -4.083 -5.578 4.861 1.00 1.00 C ATOM 214 CG1 VAL A 13 -3.435 -4.548 5.789 1.00 1.00 C ATOM 215 CG2 VAL A 13 -5.122 -6.414 5.611 1.00 1.00 C ATOM 0 H VAL A 13 -6.754 -4.596 3.943 1.00 1.00 H new ATOM 0 HA VAL A 13 -3.932 -4.256 3.215 1.00 1.00 H new ATOM 0 HB VAL A 13 -3.302 -6.252 4.510 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -3.002 -5.056 6.651 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -2.652 -4.015 5.250 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -4.190 -3.838 6.128 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -4.655 -6.885 6.476 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -5.936 -5.770 5.944 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -5.517 -7.184 4.948 1.00 1.00 H new ATOM 225 N LYS A 14 -4.128 -6.328 1.783 1.00 1.00 N ATOM 226 CA LYS A 14 -4.376 -7.275 0.709 1.00 1.00 C ATOM 227 C LYS A 14 -3.623 -8.575 0.998 1.00 1.00 C ATOM 228 O LYS A 14 -2.435 -8.551 1.315 1.00 1.00 O ATOM 229 CB LYS A 14 -4.029 -6.652 -0.645 1.00 1.00 C ATOM 230 CG LYS A 14 -2.514 -6.571 -0.840 1.00 1.00 C ATOM 231 CD LYS A 14 -2.040 -7.583 -1.885 1.00 1.00 C ATOM 232 CE LYS A 14 -0.931 -6.991 -2.758 1.00 1.00 C ATOM 233 NZ LYS A 14 -1.439 -5.834 -3.528 1.00 1.00 N ATOM 0 H LYS A 14 -3.154 -6.042 1.884 1.00 1.00 H new ATOM 0 HA LYS A 14 -5.436 -7.524 0.658 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -4.471 -7.245 -1.446 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -4.462 -5.654 -0.711 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -2.237 -5.564 -1.152 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -2.011 -6.760 0.108 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -1.675 -8.481 -1.387 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -2.879 -7.884 -2.512 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -0.095 -6.680 -2.132 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -0.552 -7.752 -3.441 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -0.920 -5.760 -4.426 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -2.452 -5.965 -3.723 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -1.302 -4.963 -2.977 1.00 1.00 H new ATOM 246 N CYS A 15 -4.346 -9.679 0.878 1.00 1.00 N ATOM 247 CA CYS A 15 -3.762 -10.986 1.123 1.00 1.00 C ATOM 248 C CYS A 15 -2.883 -11.352 -0.075 1.00 1.00 C ATOM 249 O CYS A 15 -3.385 -11.550 -1.180 1.00 1.00 O ATOM 250 CB CYS A 15 -4.834 -12.045 1.388 1.00 1.00 C ATOM 251 SG CYS A 15 -4.052 -13.680 1.636 1.00 1.00 S ATOM 0 H CYS A 15 -5.331 -9.695 0.614 1.00 1.00 H new ATOM 0 HA CYS A 15 -3.150 -10.950 2.024 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -5.415 -11.773 2.269 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -5.529 -12.089 0.549 1.00 1.00 H new ATOM 256 N PHE A 16 -1.586 -11.429 0.184 1.00 1.00 N ATOM 257 CA PHE A 16 -0.633 -11.767 -0.859 1.00 1.00 C ATOM 258 C PHE A 16 -0.478 -13.284 -0.989 1.00 1.00 C ATOM 259 O PHE A 16 0.421 -13.762 -1.680 1.00 1.00 O ATOM 260 CB PHE A 16 0.711 -11.163 -0.449 1.00 1.00 C ATOM 261 CG PHE A 16 1.518 -10.590 -1.617 1.00 1.00 C ATOM 262 CD1 PHE A 16 0.975 -9.629 -2.412 1.00 1.00 C ATOM 263 CD2 PHE A 16 2.777 -11.043 -1.860 1.00 1.00 C ATOM 264 CE1 PHE A 16 1.724 -9.098 -3.495 1.00 1.00 C ATOM 265 CE2 PHE A 16 3.526 -10.512 -2.944 1.00 1.00 C ATOM 266 CZ PHE A 16 2.983 -9.551 -3.739 1.00 1.00 C ATOM 0 H PHE A 16 -1.173 -11.263 1.102 1.00 1.00 H new ATOM 0 HA PHE A 16 -0.978 -11.380 -1.818 1.00 1.00 H new ATOM 0 HB2 PHE A 16 0.535 -10.372 0.280 1.00 1.00 H new ATOM 0 HB3 PHE A 16 1.305 -11.929 0.049 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -0.025 -9.270 -2.219 1.00 1.00 H new ATOM 0 HD2 PHE A 16 3.207 -11.806 -1.229 1.00 1.00 H new ATOM 0 HE1 PHE A 16 1.294 -8.334 -4.125 1.00 1.00 H new ATOM 0 HE2 PHE A 16 4.526 -10.871 -3.137 1.00 1.00 H new ATOM 0 HZ PHE A 16 3.552 -9.148 -4.564 1.00 1.00 H new ATOM 276 N ASN A 17 -1.367 -13.998 -0.316 1.00 1.00 N ATOM 277 CA ASN A 17 -1.341 -15.450 -0.348 1.00 1.00 C ATOM 278 C ASN A 17 -2.388 -15.953 -1.343 1.00 1.00 C ATOM 279 O ASN A 17 -2.131 -16.887 -2.101 1.00 1.00 O ATOM 280 CB ASN A 17 -1.673 -16.038 1.025 1.00 1.00 C ATOM 281 CG ASN A 17 -1.346 -17.531 1.076 1.00 1.00 C ATOM 282 OD1 ASN A 17 -0.222 -17.939 1.318 1.00 1.00 O ATOM 283 ND2 ASN A 17 -2.388 -18.322 0.836 1.00 1.00 N ATOM 0 H ASN A 17 -2.111 -13.598 0.256 1.00 1.00 H new ATOM 0 HA ASN A 17 -0.339 -15.762 -0.641 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -1.109 -15.512 1.796 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -2.730 -15.886 1.244 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -2.272 -19.335 0.848 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -3.303 -17.915 0.640 1.00 1.00 H new ATOM 290 N CYS A 18 -3.547 -15.312 -1.309 1.00 1.00 N ATOM 291 CA CYS A 18 -4.634 -15.683 -2.199 1.00 1.00 C ATOM 292 C CYS A 18 -4.817 -14.564 -3.226 1.00 1.00 C ATOM 293 O CYS A 18 -5.086 -14.829 -4.397 1.00 1.00 O ATOM 294 CB CYS A 18 -5.924 -15.967 -1.428 1.00 1.00 C ATOM 295 SG CYS A 18 -6.372 -14.519 -0.402 1.00 1.00 S ATOM 0 H CYS A 18 -3.757 -14.538 -0.679 1.00 1.00 H new ATOM 0 HA CYS A 18 -4.385 -16.611 -2.715 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -6.731 -16.193 -2.125 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -5.793 -16.845 -0.795 1.00 1.00 H new ATOM 300 N GLY A 19 -4.664 -13.337 -2.750 1.00 1.00 N ATOM 301 CA GLY A 19 -4.810 -12.176 -3.612 1.00 1.00 C ATOM 302 C GLY A 19 -6.165 -11.500 -3.397 1.00 1.00 C ATOM 303 O GLY A 19 -6.682 -10.838 -4.296 1.00 1.00 O ATOM 0 H GLY A 19 -4.440 -13.121 -1.778 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -4.009 -11.465 -3.409 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -4.712 -12.478 -4.655 1.00 1.00 H new ATOM 307 N LYS A 20 -6.702 -11.690 -2.201 1.00 1.00 N ATOM 308 CA LYS A 20 -7.987 -11.106 -1.857 1.00 1.00 C ATOM 309 C LYS A 20 -7.791 -10.065 -0.753 1.00 1.00 C ATOM 310 O LYS A 20 -7.000 -10.272 0.167 1.00 1.00 O ATOM 311 CB LYS A 20 -8.994 -12.201 -1.497 1.00 1.00 C ATOM 312 CG LYS A 20 -10.070 -12.332 -2.577 1.00 1.00 C ATOM 313 CD LYS A 20 -11.383 -11.691 -2.123 1.00 1.00 C ATOM 314 CE LYS A 20 -12.394 -12.757 -1.695 1.00 1.00 C ATOM 315 NZ LYS A 20 -13.739 -12.160 -1.534 1.00 1.00 N ATOM 0 H LYS A 20 -6.271 -12.240 -1.458 1.00 1.00 H new ATOM 0 HA LYS A 20 -8.410 -10.585 -2.716 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -8.475 -13.152 -1.378 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -9.461 -11.970 -0.539 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -9.728 -11.856 -3.496 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -10.235 -13.385 -2.805 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -11.192 -11.011 -1.292 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -11.800 -11.094 -2.934 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -12.429 -13.553 -2.439 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -12.077 -13.212 -0.757 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -14.413 -12.897 -1.243 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -13.704 -11.416 -0.808 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -14.046 -11.747 -2.438 1.00 1.00 H new ATOM 328 N GLU A 21 -8.524 -8.969 -0.880 1.00 1.00 N ATOM 329 CA GLU A 21 -8.440 -7.895 0.096 1.00 1.00 C ATOM 330 C GLU A 21 -9.315 -8.212 1.310 1.00 1.00 C ATOM 331 O GLU A 21 -10.378 -8.815 1.173 1.00 1.00 O ATOM 332 CB GLU A 21 -8.833 -6.555 -0.529 1.00 1.00 C ATOM 333 CG GLU A 21 -10.306 -6.553 -0.940 1.00 1.00 C ATOM 334 CD GLU A 21 -10.451 -6.483 -2.462 1.00 1.00 C ATOM 335 OE1 GLU A 21 -9.649 -5.814 -3.131 1.00 1.00 O ATOM 336 OE2 GLU A 21 -11.438 -7.157 -2.947 1.00 1.00 O ATOM 0 H GLU A 21 -9.179 -8.801 -1.644 1.00 1.00 H new ATOM 0 HA GLU A 21 -7.406 -7.813 0.430 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -8.649 -5.750 0.183 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -8.208 -6.359 -1.400 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -10.793 -7.454 -0.566 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -10.813 -5.703 -0.483 1.00 1.00 H new ATOM 344 N GLY A 22 -8.835 -7.791 2.471 1.00 1.00 N ATOM 345 CA GLY A 22 -9.560 -8.022 3.709 1.00 1.00 C ATOM 346 C GLY A 22 -8.691 -8.770 4.722 1.00 1.00 C ATOM 347 O GLY A 22 -9.136 -9.064 5.831 1.00 1.00 O ATOM 0 H GLY A 22 -7.953 -7.291 2.580 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -9.878 -7.069 4.131 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -10.463 -8.597 3.504 1.00 1.00 H new ATOM 351 N HIS A 23 -7.466 -9.057 4.306 1.00 1.00 N ATOM 352 CA HIS A 23 -6.531 -9.764 5.163 1.00 1.00 C ATOM 353 C HIS A 23 -5.167 -9.850 4.475 1.00 1.00 C ATOM 354 O HIS A 23 -5.039 -9.509 3.300 1.00 1.00 O ATOM 355 CB HIS A 23 -7.084 -11.135 5.556 1.00 1.00 C ATOM 356 CG HIS A 23 -7.072 -12.147 4.435 1.00 1.00 C ATOM 357 ND1 HIS A 23 -7.994 -12.134 3.403 1.00 1.00 N ATOM 358 CD2 HIS A 23 -6.240 -13.201 4.194 1.00 1.00 C ATOM 359 CE1 HIS A 23 -7.721 -13.139 2.585 1.00 1.00 C ATOM 360 NE2 HIS A 23 -6.633 -13.800 3.077 1.00 1.00 N ATOM 0 H HIS A 23 -7.100 -8.812 3.386 1.00 1.00 H new ATOM 0 HA HIS A 23 -6.396 -9.211 6.093 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -6.501 -11.525 6.390 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -8.107 -11.014 5.912 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -8.755 -11.464 3.291 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -5.403 -13.498 4.809 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -8.264 -13.391 1.686 1.00 1.00 H new ATOM 368 N ILE A 24 -4.184 -10.308 5.235 1.00 1.00 N ATOM 369 CA ILE A 24 -2.835 -10.443 4.713 1.00 1.00 C ATOM 370 C ILE A 24 -2.526 -11.925 4.487 1.00 1.00 C ATOM 371 O ILE A 24 -3.266 -12.794 4.945 1.00 1.00 O ATOM 372 CB ILE A 24 -1.832 -9.739 5.629 1.00 1.00 C ATOM 373 CG1 ILE A 24 -1.947 -10.253 7.065 1.00 1.00 C ATOM 374 CG2 ILE A 24 -1.991 -8.219 5.549 1.00 1.00 C ATOM 375 CD1 ILE A 24 -0.867 -9.635 7.956 1.00 1.00 C ATOM 0 H ILE A 24 -4.295 -10.591 6.209 1.00 1.00 H new ATOM 0 HA ILE A 24 -2.750 -9.948 3.746 1.00 1.00 H new ATOM 0 HB ILE A 24 -0.826 -9.976 5.282 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -2.933 -10.013 7.463 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -1.854 -11.339 7.075 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -1.267 -7.742 6.209 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -1.820 -7.889 4.524 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -2.999 -7.942 5.856 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -0.971 -10.017 8.972 1.00 1.00 H new ATOM 0 HD12 ILE A 24 0.118 -9.897 7.569 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -0.978 -8.551 7.963 1.00 1.00 H new ATOM 387 N ALA A 25 -1.431 -12.168 3.782 1.00 1.00 N ATOM 388 CA ALA A 25 -1.015 -13.529 3.490 1.00 1.00 C ATOM 389 C ALA A 25 -0.825 -14.292 4.802 1.00 1.00 C ATOM 390 O ALA A 25 -1.243 -15.443 4.922 1.00 1.00 O ATOM 391 CB ALA A 25 0.257 -13.503 2.641 1.00 1.00 C ATOM 0 H ALA A 25 -0.819 -11.445 3.404 1.00 1.00 H new ATOM 0 HA ALA A 25 -1.780 -14.049 2.914 1.00 1.00 H new ATOM 0 HB1 ALA A 25 0.569 -14.524 2.422 1.00 1.00 H new ATOM 0 HB2 ALA A 25 0.061 -12.975 1.708 1.00 1.00 H new ATOM 0 HB3 ALA A 25 1.049 -12.991 3.188 1.00 1.00 H new ATOM 397 N LYS A 26 -0.194 -13.620 5.754 1.00 1.00 N ATOM 398 CA LYS A 26 0.057 -14.220 7.053 1.00 1.00 C ATOM 399 C LYS A 26 -1.277 -14.486 7.753 1.00 1.00 C ATOM 400 O LYS A 26 -1.343 -15.281 8.690 1.00 1.00 O ATOM 401 CB LYS A 26 1.017 -13.351 7.869 1.00 1.00 C ATOM 402 CG LYS A 26 1.410 -14.046 9.174 1.00 1.00 C ATOM 403 CD LYS A 26 2.163 -13.087 10.100 1.00 1.00 C ATOM 404 CE LYS A 26 1.208 -12.071 10.730 1.00 1.00 C ATOM 405 NZ LYS A 26 0.529 -12.658 11.907 1.00 1.00 N ATOM 0 H LYS A 26 0.151 -12.666 5.651 1.00 1.00 H new ATOM 0 HA LYS A 26 0.555 -15.183 6.938 1.00 1.00 H new ATOM 0 HB2 LYS A 26 1.911 -13.140 7.282 1.00 1.00 H new ATOM 0 HB3 LYS A 26 0.547 -12.393 8.090 1.00 1.00 H new ATOM 0 HG2 LYS A 26 0.516 -14.416 9.677 1.00 1.00 H new ATOM 0 HG3 LYS A 26 2.035 -14.912 8.955 1.00 1.00 H new ATOM 0 HD2 LYS A 26 2.667 -13.653 10.884 1.00 1.00 H new ATOM 0 HD3 LYS A 26 2.936 -12.564 9.537 1.00 1.00 H new ATOM 0 HE2 LYS A 26 1.761 -11.180 11.028 1.00 1.00 H new ATOM 0 HE3 LYS A 26 0.467 -11.755 9.995 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -0.115 -11.955 12.322 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -0.014 -13.495 11.613 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 1.239 -12.937 12.614 1.00 1.00 H new ATOM 418 N ASN A 27 -2.308 -13.807 7.271 1.00 1.00 N ATOM 419 CA ASN A 27 -3.636 -13.961 7.839 1.00 1.00 C ATOM 420 C ASN A 27 -4.528 -14.707 6.845 1.00 1.00 C ATOM 421 O ASN A 27 -5.753 -14.661 6.948 1.00 1.00 O ATOM 422 CB ASN A 27 -4.276 -12.599 8.118 1.00 1.00 C ATOM 423 CG ASN A 27 -5.363 -12.714 9.189 1.00 1.00 C ATOM 424 OD1 ASN A 27 -4.972 -12.325 10.400 1.00 1.00 O flip ATOM 425 ND2 ASN A 27 -6.482 -13.127 8.934 1.00 1.00 N flip ATOM 0 H ASN A 27 -2.250 -13.149 6.494 1.00 1.00 H new ATOM 0 HA ASN A 27 -3.541 -14.514 8.773 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -3.512 -11.894 8.445 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.706 -12.200 7.199 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.717 -13.410 7.982 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -7.183 -13.190 9.672 1.00 1.00 H new ATOM 432 N CYS A 28 -3.879 -15.378 5.905 1.00 1.00 N ATOM 433 CA CYS A 28 -4.598 -16.134 4.893 1.00 1.00 C ATOM 434 C CYS A 28 -5.113 -17.425 5.533 1.00 1.00 C ATOM 435 O CYS A 28 -4.326 -18.295 5.903 1.00 1.00 O ATOM 436 CB CYS A 28 -3.724 -16.413 3.668 1.00 1.00 C ATOM 437 SG CYS A 28 -4.739 -17.132 2.326 1.00 1.00 S ATOM 0 H CYS A 28 -2.863 -15.414 5.823 1.00 1.00 H new ATOM 0 HA CYS A 28 -5.442 -15.548 4.529 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -3.256 -15.489 3.327 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.919 -17.098 3.934 1.00 1.00 H new ATOM 442 N ARG A 29 -6.430 -17.508 5.644 1.00 1.00 N ATOM 443 CA ARG A 29 -7.059 -18.678 6.233 1.00 1.00 C ATOM 444 C ARG A 29 -7.068 -19.836 5.233 1.00 1.00 C ATOM 445 O ARG A 29 -7.561 -20.921 5.538 1.00 1.00 O ATOM 446 CB ARG A 29 -8.496 -18.374 6.662 1.00 1.00 C ATOM 447 CG ARG A 29 -9.375 -18.056 5.450 1.00 1.00 C ATOM 448 CD ARG A 29 -10.590 -18.984 5.396 1.00 1.00 C ATOM 449 NE ARG A 29 -11.811 -18.242 5.782 1.00 1.00 N ATOM 450 CZ ARG A 29 -12.447 -17.362 4.980 1.00 1.00 C ATOM 451 NH1 ARG A 29 -11.982 -17.107 3.738 1.00 1.00 N ATOM 452 NH2 ARG A 29 -13.530 -16.755 5.427 1.00 1.00 N ATOM 0 H ARG A 29 -7.079 -16.784 5.336 1.00 1.00 H new ATOM 0 HA ARG A 29 -6.480 -18.957 7.113 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -8.907 -19.228 7.200 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -8.502 -17.530 7.352 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -9.707 -17.019 5.499 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -8.792 -18.161 4.535 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -10.704 -19.390 4.391 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -10.442 -19.830 6.067 1.00 1.00 H new ATOM 0 HE ARG A 29 -12.196 -18.406 6.712 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -11.144 -17.581 3.400 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -12.468 -16.441 3.138 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -13.875 -16.953 6.366 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -14.022 -16.087 4.833 1.00 1.00 H new ATOM 465 N ALA A 30 -6.515 -19.566 4.059 1.00 1.00 N ATOM 466 CA ALA A 30 -6.453 -20.572 3.013 1.00 1.00 C ATOM 467 C ALA A 30 -4.989 -20.910 2.723 1.00 1.00 C ATOM 468 O ALA A 30 -4.351 -20.263 1.894 1.00 1.00 O ATOM 469 CB ALA A 30 -7.190 -20.065 1.772 1.00 1.00 C ATOM 0 H ALA A 30 -6.106 -18.665 3.810 1.00 1.00 H new ATOM 0 HA ALA A 30 -6.947 -21.489 3.334 1.00 1.00 H new ATOM 0 HB1 ALA A 30 -7.143 -20.820 0.987 1.00 1.00 H new ATOM 0 HB2 ALA A 30 -8.232 -19.867 2.023 1.00 1.00 H new ATOM 0 HB3 ALA A 30 -6.721 -19.146 1.420 1.00 1.00 H new ATOM 475 N PRO A 31 -4.486 -21.950 3.441 1.00 1.00 N ATOM 476 CA PRO A 31 -3.110 -22.382 3.269 1.00 1.00 C ATOM 477 C PRO A 31 -2.937 -23.156 1.960 1.00 1.00 C ATOM 478 O PRO A 31 -2.177 -22.743 1.086 1.00 1.00 O ATOM 479 CB PRO A 31 -2.804 -23.220 4.499 1.00 1.00 C ATOM 480 CG PRO A 31 -4.152 -23.611 5.083 1.00 1.00 C ATOM 481 CD PRO A 31 -5.213 -22.740 4.431 1.00 1.00 C ATOM 0 HA PRO A 31 -2.414 -21.547 3.189 1.00 1.00 H new ATOM 0 HB2 PRO A 31 -2.222 -24.103 4.235 1.00 1.00 H new ATOM 0 HB3 PRO A 31 -2.215 -22.654 5.221 1.00 1.00 H new ATOM 0 HG2 PRO A 31 -4.357 -24.665 4.898 1.00 1.00 H new ATOM 0 HG3 PRO A 31 -4.155 -23.471 6.164 1.00 1.00 H new ATOM 0 HD2 PRO A 31 -5.989 -23.345 3.962 1.00 1.00 H new ATOM 0 HD3 PRO A 31 -5.706 -22.101 5.164 1.00 1.00 H new ATOM 489 N ARG A 32 -3.655 -24.266 1.867 1.00 1.00 N ATOM 490 CA ARG A 32 -3.591 -25.101 0.680 1.00 1.00 C ATOM 491 C ARG A 32 -4.847 -25.969 0.574 1.00 1.00 C ATOM 492 O ARG A 32 -5.506 -26.239 1.576 1.00 1.00 O ATOM 493 CB ARG A 32 -2.356 -26.004 0.709 1.00 1.00 C ATOM 494 CG ARG A 32 -1.296 -25.514 -0.279 1.00 1.00 C ATOM 495 CD ARG A 32 -1.036 -26.558 -1.368 1.00 1.00 C ATOM 496 NE ARG A 32 0.322 -26.379 -1.926 1.00 1.00 N ATOM 497 CZ ARG A 32 1.460 -26.552 -1.220 1.00 1.00 C ATOM 498 NH1 ARG A 32 1.411 -26.910 0.081 1.00 1.00 N ATOM 499 NH2 ARG A 32 2.621 -26.366 -1.820 1.00 1.00 N ATOM 0 H ARG A 32 -4.284 -24.606 2.594 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.526 -24.443 -0.186 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -1.939 -26.023 1.716 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -2.643 -27.026 0.463 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -1.624 -24.580 -0.736 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -0.369 -25.300 0.253 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -1.139 -27.561 -0.954 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -1.779 -26.463 -2.160 1.00 1.00 H new ATOM 0 HE ARG A 32 0.404 -26.108 -2.906 1.00 1.00 H new ATOM 0 HH11 ARG A 32 0.510 -27.052 0.537 1.00 1.00 H new ATOM 0 HH12 ARG A 32 2.275 -27.039 0.607 1.00 1.00 H new ATOM 0 HH21 ARG A 32 2.649 -26.096 -2.803 1.00 1.00 H new ATOM 0 HH22 ARG A 32 3.490 -26.493 -1.301 1.00 1.00 H new ATOM 512 N LYS A 33 -5.140 -26.382 -0.651 1.00 1.00 N ATOM 513 CA LYS A 33 -6.305 -27.213 -0.902 1.00 1.00 C ATOM 514 C LYS A 33 -7.476 -26.712 -0.054 1.00 1.00 C ATOM 515 O LYS A 33 -7.578 -25.519 0.226 1.00 1.00 O ATOM 516 CB LYS A 33 -5.969 -28.689 -0.675 1.00 1.00 C ATOM 517 CG LYS A 33 -5.770 -28.983 0.813 1.00 1.00 C ATOM 518 CD LYS A 33 -6.214 -30.407 1.155 1.00 1.00 C ATOM 519 CE LYS A 33 -5.802 -30.784 2.579 1.00 1.00 C ATOM 520 NZ LYS A 33 -6.787 -31.715 3.174 1.00 1.00 N ATOM 0 H LYS A 33 -4.590 -26.156 -1.480 1.00 1.00 H new ATOM 0 HA LYS A 33 -6.610 -27.136 -1.946 1.00 1.00 H new ATOM 0 HB2 LYS A 33 -6.771 -29.313 -1.069 1.00 1.00 H new ATOM 0 HB3 LYS A 33 -5.064 -28.949 -1.225 1.00 1.00 H new ATOM 0 HG2 LYS A 33 -4.720 -28.853 1.076 1.00 1.00 H new ATOM 0 HG3 LYS A 33 -6.339 -28.268 1.408 1.00 1.00 H new ATOM 0 HD2 LYS A 33 -7.296 -30.489 1.052 1.00 1.00 H new ATOM 0 HD3 LYS A 33 -5.773 -31.109 0.447 1.00 1.00 H new ATOM 0 HE2 LYS A 33 -4.815 -31.247 2.568 1.00 1.00 H new ATOM 0 HE3 LYS A 33 -5.725 -29.886 3.192 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 -6.492 -31.961 4.141 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 -7.722 -31.260 3.202 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 -6.840 -32.579 2.598 1.00 1.00 H new ATOM 533 N LYS A 34 -8.330 -27.649 0.330 1.00 1.00 N ATOM 534 CA LYS A 34 -9.490 -27.317 1.140 1.00 1.00 C ATOM 535 C LYS A 34 -10.172 -28.608 1.600 1.00 1.00 C ATOM 536 O LYS A 34 -9.917 -29.678 1.050 1.00 1.00 O ATOM 537 CB LYS A 34 -10.419 -26.368 0.381 1.00 1.00 C ATOM 538 CG LYS A 34 -11.035 -27.060 -0.837 1.00 1.00 C ATOM 539 CD LYS A 34 -11.620 -26.036 -1.812 1.00 1.00 C ATOM 540 CE LYS A 34 -10.510 -25.249 -2.511 1.00 1.00 C ATOM 541 NZ LYS A 34 -11.081 -24.348 -3.537 1.00 1.00 N ATOM 0 H LYS A 34 -8.242 -28.638 0.095 1.00 1.00 H new ATOM 0 HA LYS A 34 -9.186 -26.779 2.038 1.00 1.00 H new ATOM 0 HB2 LYS A 34 -11.210 -26.020 1.045 1.00 1.00 H new ATOM 0 HB3 LYS A 34 -9.862 -25.488 0.060 1.00 1.00 H new ATOM 0 HG2 LYS A 34 -10.276 -27.657 -1.343 1.00 1.00 H new ATOM 0 HG3 LYS A 34 -11.817 -27.747 -0.513 1.00 1.00 H new ATOM 0 HD2 LYS A 34 -12.233 -26.545 -2.555 1.00 1.00 H new ATOM 0 HD3 LYS A 34 -12.275 -25.350 -1.275 1.00 1.00 H new ATOM 0 HE2 LYS A 34 -9.951 -24.667 -1.778 1.00 1.00 H new ATOM 0 HE3 LYS A 34 -9.805 -25.938 -2.975 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 -10.314 -23.821 -4.002 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 -11.594 -24.910 -4.246 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 -11.736 -23.679 -3.085 1.00 1.00 H new ATOM 554 N GLY A 35 -11.024 -28.463 2.604 1.00 1.00 N ATOM 555 CA GLY A 35 -11.744 -29.604 3.144 1.00 1.00 C ATOM 556 C GLY A 35 -13.201 -29.604 2.677 1.00 1.00 C ATOM 557 O GLY A 35 -13.696 -28.595 2.177 1.00 1.00 O ATOM 0 H GLY A 35 -11.232 -27.573 3.058 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -11.258 -30.527 2.830 1.00 1.00 H new ATOM 0 HA3 GLY A 35 -11.707 -29.579 4.233 1.00 1.00 H new ATOM 561 N CYS A 36 -13.847 -30.746 2.858 1.00 1.00 N ATOM 562 CA CYS A 36 -15.238 -30.891 2.462 1.00 1.00 C ATOM 563 C CYS A 36 -16.075 -29.905 3.279 1.00 1.00 C ATOM 564 O CYS A 36 -16.177 -30.033 4.498 1.00 1.00 O ATOM 565 CB CYS A 36 -15.727 -32.331 2.629 1.00 1.00 C ATOM 566 SG CYS A 36 -17.366 -32.530 1.841 1.00 1.00 S ATOM 0 H CYS A 36 -13.433 -31.580 3.274 1.00 1.00 H new ATOM 0 HA CYS A 36 -15.343 -30.663 1.401 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -15.012 -33.021 2.180 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -15.790 -32.582 3.688 1.00 1.00 H new ATOM 571 N TRP A 37 -16.653 -28.943 2.575 1.00 1.00 N ATOM 572 CA TRP A 37 -17.478 -27.936 3.220 1.00 1.00 C ATOM 573 C TRP A 37 -18.923 -28.437 3.219 1.00 1.00 C ATOM 574 O TRP A 37 -19.851 -27.668 3.466 1.00 1.00 O ATOM 575 CB TRP A 37 -17.317 -26.576 2.538 1.00 1.00 C ATOM 576 CG TRP A 37 -16.184 -25.722 3.112 1.00 1.00 C ATOM 577 CD1 TRP A 37 -14.995 -26.132 3.575 1.00 1.00 C ATOM 578 CD2 TRP A 37 -16.183 -24.287 3.266 1.00 1.00 C ATOM 579 NE1 TRP A 37 -14.231 -25.070 4.015 1.00 1.00 N ATOM 580 CE2 TRP A 37 -14.976 -23.913 3.821 1.00 1.00 C ATOM 581 CE3 TRP A 37 -17.169 -23.337 2.948 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -14.642 -22.583 4.105 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -16.820 -22.012 3.238 1.00 1.00 C ATOM 584 CH2 TRP A 37 -15.609 -21.619 3.796 1.00 1.00 C ATOM 0 H TRP A 37 -16.566 -28.840 1.564 1.00 1.00 H new ATOM 0 HA TRP A 37 -17.163 -27.783 4.252 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -17.137 -26.733 1.475 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -18.253 -26.025 2.624 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -14.675 -27.163 3.601 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -13.292 -25.124 4.410 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -18.120 -23.607 2.514 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -13.690 -22.315 4.539 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -17.542 -21.242 3.012 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -15.415 -20.574 3.990 1.00 1.00 H new ATOM 595 N LYS A 38 -19.070 -29.724 2.937 1.00 1.00 N ATOM 596 CA LYS A 38 -20.386 -30.337 2.901 1.00 1.00 C ATOM 597 C LYS A 38 -20.589 -31.176 4.164 1.00 1.00 C ATOM 598 O LYS A 38 -21.651 -31.127 4.783 1.00 1.00 O ATOM 599 CB LYS A 38 -20.575 -31.124 1.602 1.00 1.00 C ATOM 600 CG LYS A 38 -22.060 -31.340 1.303 1.00 1.00 C ATOM 601 CD LYS A 38 -22.354 -32.815 1.022 1.00 1.00 C ATOM 602 CE LYS A 38 -23.286 -32.969 -0.182 1.00 1.00 C ATOM 603 NZ LYS A 38 -22.971 -34.209 -0.926 1.00 1.00 N ATOM 0 H LYS A 38 -18.298 -30.359 2.731 1.00 1.00 H new ATOM 0 HA LYS A 38 -21.162 -29.572 2.899 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -20.108 -30.587 0.776 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -20.072 -32.088 1.680 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -22.658 -31.001 2.149 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -22.353 -30.737 0.444 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -21.421 -33.346 0.834 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -22.810 -33.272 1.900 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -24.323 -32.993 0.154 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -23.184 -32.107 -0.841 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -23.464 -34.199 -1.841 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -21.945 -34.267 -1.086 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -23.282 -35.034 -0.374 1.00 1.00 H new ATOM 616 N CYS A 39 -19.553 -31.927 4.509 1.00 1.00 N ATOM 617 CA CYS A 39 -19.604 -32.776 5.687 1.00 1.00 C ATOM 618 C CYS A 39 -18.706 -32.160 6.762 1.00 1.00 C ATOM 619 O CYS A 39 -18.912 -32.388 7.953 1.00 1.00 O ATOM 620 CB CYS A 39 -19.201 -34.216 5.365 1.00 1.00 C ATOM 621 SG CYS A 39 -17.569 -34.240 4.538 1.00 1.00 S ATOM 0 H CYS A 39 -18.674 -31.965 3.993 1.00 1.00 H new ATOM 0 HA CYS A 39 -20.628 -32.829 6.056 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -19.162 -34.805 6.281 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -19.951 -34.677 4.722 1.00 1.00 H new ATOM 626 N GLY A 40 -17.730 -31.391 6.303 1.00 1.00 N ATOM 627 CA GLY A 40 -16.800 -30.740 7.210 1.00 1.00 C ATOM 628 C GLY A 40 -15.561 -31.608 7.441 1.00 1.00 C ATOM 629 O GLY A 40 -14.811 -31.385 8.390 1.00 1.00 O ATOM 0 H GLY A 40 -17.563 -31.204 5.314 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -16.501 -29.775 6.800 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -17.293 -30.543 8.162 1.00 1.00 H new ATOM 633 N LYS A 41 -15.385 -32.579 6.557 1.00 1.00 N ATOM 634 CA LYS A 41 -14.250 -33.481 6.653 1.00 1.00 C ATOM 635 C LYS A 41 -13.150 -33.014 5.697 1.00 1.00 C ATOM 636 O LYS A 41 -13.383 -32.875 4.497 1.00 1.00 O ATOM 637 CB LYS A 41 -14.694 -34.927 6.419 1.00 1.00 C ATOM 638 CG LYS A 41 -14.304 -35.818 7.601 1.00 1.00 C ATOM 639 CD LYS A 41 -15.385 -35.797 8.683 1.00 1.00 C ATOM 640 CE LYS A 41 -16.407 -36.914 8.458 1.00 1.00 C ATOM 641 NZ LYS A 41 -16.004 -38.139 9.185 1.00 1.00 N ATOM 0 H LYS A 41 -16.009 -32.761 5.771 1.00 1.00 H new ATOM 0 HA LYS A 41 -13.830 -33.459 7.659 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -15.774 -34.961 6.274 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -14.238 -35.308 5.505 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -14.150 -36.840 7.255 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -13.357 -35.478 8.021 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -14.925 -35.912 9.664 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -15.890 -34.831 8.679 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -17.390 -36.589 8.798 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -16.492 -37.128 7.393 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -16.708 -38.887 9.022 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -15.075 -38.457 8.842 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -15.945 -37.935 10.203 1.00 1.00 H new ATOM 654 N GLU A 42 -11.976 -32.784 6.265 1.00 1.00 N ATOM 655 CA GLU A 42 -10.839 -32.334 5.479 1.00 1.00 C ATOM 656 C GLU A 42 -10.070 -33.535 4.924 1.00 1.00 C ATOM 657 O GLU A 42 -9.564 -34.358 5.686 1.00 1.00 O ATOM 658 CB GLU A 42 -9.923 -31.430 6.306 1.00 1.00 C ATOM 659 CG GLU A 42 -9.182 -32.233 7.377 1.00 1.00 C ATOM 660 CD GLU A 42 -9.035 -31.422 8.666 1.00 1.00 C ATOM 661 OE1 GLU A 42 -8.964 -30.185 8.616 1.00 1.00 O ATOM 662 OE2 GLU A 42 -8.996 -32.122 9.749 1.00 1.00 O ATOM 0 H GLU A 42 -11.787 -32.901 7.260 1.00 1.00 H new ATOM 0 HA GLU A 42 -11.212 -31.746 4.640 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -9.203 -30.939 5.651 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -10.512 -30.644 6.778 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -9.723 -33.156 7.584 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -8.197 -32.517 7.007 1.00 1.00 H new ATOM 670 N GLY A 43 -10.005 -33.597 3.602 1.00 1.00 N ATOM 671 CA GLY A 43 -9.306 -34.683 2.937 1.00 1.00 C ATOM 672 C GLY A 43 -10.008 -35.070 1.634 1.00 1.00 C ATOM 673 O GLY A 43 -9.365 -35.205 0.594 1.00 1.00 O ATOM 0 H GLY A 43 -10.425 -32.912 2.974 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -8.279 -34.384 2.726 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -9.257 -35.548 3.599 1.00 1.00 H new ATOM 677 N HIS A 44 -11.319 -35.239 1.733 1.00 1.00 N ATOM 678 CA HIS A 44 -12.115 -35.608 0.575 1.00 1.00 C ATOM 679 C HIS A 44 -12.896 -34.390 0.080 1.00 1.00 C ATOM 680 O HIS A 44 -13.024 -33.397 0.795 1.00 1.00 O ATOM 681 CB HIS A 44 -13.018 -36.801 0.895 1.00 1.00 C ATOM 682 CG HIS A 44 -14.233 -36.449 1.719 1.00 1.00 C ATOM 683 ND1 HIS A 44 -14.292 -36.640 3.088 1.00 1.00 N ATOM 684 CD2 HIS A 44 -15.434 -35.914 1.352 1.00 1.00 C ATOM 685 CE1 HIS A 44 -15.479 -36.237 3.516 1.00 1.00 C ATOM 686 NE2 HIS A 44 -16.185 -35.788 2.439 1.00 1.00 N ATOM 0 H HIS A 44 -11.849 -35.127 2.597 1.00 1.00 H new ATOM 0 HA HIS A 44 -11.459 -35.929 -0.234 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -13.345 -37.257 -0.040 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -12.435 -37.552 1.429 1.00 1.00 H new ATOM 0 HD1 HIS A 44 -13.548 -37.026 3.669 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -15.724 -35.640 0.348 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -15.827 -36.260 4.538 1.00 1.00 H new ATOM 694 N GLN A 45 -13.399 -34.505 -1.141 1.00 1.00 N ATOM 695 CA GLN A 45 -14.164 -33.425 -1.740 1.00 1.00 C ATOM 696 C GLN A 45 -15.576 -33.903 -2.085 1.00 1.00 C ATOM 697 O GLN A 45 -15.950 -35.029 -1.763 1.00 1.00 O ATOM 698 CB GLN A 45 -13.455 -32.872 -2.978 1.00 1.00 C ATOM 699 CG GLN A 45 -12.467 -31.768 -2.596 1.00 1.00 C ATOM 700 CD GLN A 45 -11.503 -32.247 -1.508 1.00 1.00 C ATOM 701 OE1 GLN A 45 -11.653 -31.627 -0.341 1.00 1.00 O flip ATOM 702 NE2 GLN A 45 -10.678 -33.121 -1.715 1.00 1.00 N flip ATOM 0 H GLN A 45 -13.291 -35.330 -1.731 1.00 1.00 H new ATOM 0 HA GLN A 45 -14.242 -32.615 -1.014 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -12.927 -33.677 -3.489 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -14.192 -32.479 -3.679 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -11.903 -31.459 -3.476 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -13.013 -30.893 -2.244 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -10.616 -33.556 -2.635 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -10.050 -33.417 -0.968 1.00 1.00 H new ATOM 711 N MET A 46 -16.321 -33.022 -2.737 1.00 1.00 N ATOM 712 CA MET A 46 -17.684 -33.340 -3.129 1.00 1.00 C ATOM 713 C MET A 46 -17.718 -34.556 -4.058 1.00 1.00 C ATOM 714 O MET A 46 -18.600 -35.405 -3.942 1.00 1.00 O ATOM 715 CB MET A 46 -18.305 -32.137 -3.841 1.00 1.00 C ATOM 716 CG MET A 46 -19.717 -32.459 -4.332 1.00 1.00 C ATOM 717 SD MET A 46 -19.687 -32.827 -6.078 1.00 1.00 S ATOM 718 CE MET A 46 -20.961 -34.076 -6.153 1.00 1.00 C ATOM 0 H MET A 46 -16.007 -32.089 -3.003 1.00 1.00 H new ATOM 0 HA MET A 46 -18.254 -33.576 -2.231 1.00 1.00 H new ATOM 0 HB2 MET A 46 -18.338 -31.285 -3.162 1.00 1.00 H new ATOM 0 HB3 MET A 46 -17.680 -31.847 -4.686 1.00 1.00 H new ATOM 0 HG2 MET A 46 -20.118 -33.309 -3.780 1.00 1.00 H new ATOM 0 HG3 MET A 46 -20.379 -31.614 -4.141 1.00 1.00 H new ATOM 0 HE1 MET A 46 -21.074 -34.419 -7.181 1.00 1.00 H new ATOM 0 HE2 MET A 46 -20.683 -34.917 -5.518 1.00 1.00 H new ATOM 0 HE3 MET A 46 -21.904 -33.655 -5.805 1.00 1.00 H new ATOM 728 N LYS A 47 -16.746 -34.600 -4.958 1.00 1.00 N ATOM 729 CA LYS A 47 -16.654 -35.697 -5.905 1.00 1.00 C ATOM 730 C LYS A 47 -16.346 -36.993 -5.151 1.00 1.00 C ATOM 731 O LYS A 47 -16.565 -38.085 -5.672 1.00 1.00 O ATOM 732 CB LYS A 47 -15.642 -35.371 -7.005 1.00 1.00 C ATOM 733 CG LYS A 47 -15.844 -36.276 -8.223 1.00 1.00 C ATOM 734 CD LYS A 47 -15.677 -35.489 -9.524 1.00 1.00 C ATOM 735 CE LYS A 47 -16.522 -36.098 -10.645 1.00 1.00 C ATOM 736 NZ LYS A 47 -15.653 -36.651 -11.708 1.00 1.00 N ATOM 0 H LYS A 47 -16.016 -33.894 -5.051 1.00 1.00 H new ATOM 0 HA LYS A 47 -17.607 -35.842 -6.413 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -15.746 -34.327 -7.302 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -14.630 -35.494 -6.620 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -15.126 -37.096 -8.195 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -16.838 -36.722 -8.188 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -15.970 -34.451 -9.366 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -14.627 -35.483 -9.817 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -17.159 -36.885 -10.242 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -17.181 -35.338 -11.065 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -16.243 -37.060 -12.461 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -15.063 -35.892 -12.104 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -15.041 -37.390 -11.307 1.00 1.00 H new ATOM 749 N ASP A 48 -15.844 -36.827 -3.937 1.00 1.00 N ATOM 750 CA ASP A 48 -15.504 -37.970 -3.106 1.00 1.00 C ATOM 751 C ASP A 48 -16.305 -37.904 -1.804 1.00 1.00 C ATOM 752 O ASP A 48 -15.964 -38.569 -0.827 1.00 1.00 O ATOM 753 CB ASP A 48 -14.017 -37.967 -2.747 1.00 1.00 C ATOM 754 CG ASP A 48 -13.492 -39.276 -2.152 1.00 1.00 C ATOM 755 OD1 ASP A 48 -13.049 -40.176 -2.881 1.00 1.00 O ATOM 756 OD2 ASP A 48 -13.552 -39.353 -0.866 1.00 1.00 O ATOM 0 H ASP A 48 -15.664 -35.919 -3.508 1.00 1.00 H new ATOM 0 HA ASP A 48 -15.738 -38.876 -3.666 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -13.443 -37.737 -3.644 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -13.832 -37.162 -2.036 1.00 1.00 H new ATOM 762 N CYS A 49 -17.354 -37.096 -1.832 1.00 1.00 N ATOM 763 CA CYS A 49 -18.206 -36.935 -0.666 1.00 1.00 C ATOM 764 C CYS A 49 -19.297 -38.007 -0.716 1.00 1.00 C ATOM 765 O CYS A 49 -20.200 -37.940 -1.548 1.00 1.00 O ATOM 766 CB CYS A 49 -18.795 -35.525 -0.587 1.00 1.00 C ATOM 767 SG CYS A 49 -19.745 -35.330 0.965 1.00 1.00 S ATOM 0 H CYS A 49 -17.634 -36.545 -2.644 1.00 1.00 H new ATOM 0 HA CYS A 49 -17.614 -37.062 0.240 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -17.996 -34.785 -0.629 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -19.443 -35.344 -1.445 1.00 1.00 H new ATOM 772 N THR A 50 -19.177 -38.970 0.186 1.00 1.00 N ATOM 773 CA THR A 50 -20.141 -40.055 0.255 1.00 1.00 C ATOM 774 C THR A 50 -21.379 -39.619 1.042 1.00 1.00 C ATOM 775 O THR A 50 -22.278 -40.421 1.285 1.00 1.00 O ATOM 776 CB THR A 50 -19.438 -41.274 0.855 1.00 1.00 C ATOM 777 OG1 THR A 50 -18.508 -41.668 -0.150 1.00 1.00 O ATOM 778 CG2 THR A 50 -20.372 -42.479 0.992 1.00 1.00 C ATOM 0 H THR A 50 -18.427 -39.021 0.875 1.00 1.00 H new ATOM 0 HA THR A 50 -20.504 -40.326 -0.737 1.00 1.00 H new ATOM 0 HB THR A 50 -19.033 -41.015 1.833 1.00 1.00 H new ATOM 0 HG1 THR A 50 -18.007 -42.452 0.157 1.00 1.00 H new ATOM 0 HG21 THR A 50 -19.824 -43.317 1.423 1.00 1.00 H new ATOM 0 HG22 THR A 50 -21.208 -42.220 1.642 1.00 1.00 H new ATOM 0 HG23 THR A 50 -20.750 -42.760 0.009 1.00 1.00 H new ATOM 786 N GLU A 51 -21.384 -38.348 1.417 1.00 1.00 N ATOM 787 CA GLU A 51 -22.497 -37.796 2.171 1.00 1.00 C ATOM 788 C GLU A 51 -23.460 -37.062 1.236 1.00 1.00 C ATOM 789 O GLU A 51 -23.241 -35.898 0.904 1.00 1.00 O ATOM 790 CB GLU A 51 -21.999 -36.869 3.283 1.00 1.00 C ATOM 791 CG GLU A 51 -21.210 -37.651 4.335 1.00 1.00 C ATOM 792 CD GLU A 51 -21.890 -37.569 5.703 1.00 1.00 C ATOM 793 OE1 GLU A 51 -22.152 -38.608 6.328 1.00 1.00 O ATOM 794 OE2 GLU A 51 -22.147 -36.374 6.114 1.00 1.00 O ATOM 0 H GLU A 51 -20.636 -37.685 1.213 1.00 1.00 H new ATOM 0 HA GLU A 51 -23.035 -38.619 2.642 1.00 1.00 H new ATOM 0 HB2 GLU A 51 -21.369 -36.089 2.856 1.00 1.00 H new ATOM 0 HB3 GLU A 51 -22.847 -36.372 3.754 1.00 1.00 H new ATOM 0 HG2 GLU A 51 -21.124 -38.694 4.030 1.00 1.00 H new ATOM 0 HG3 GLU A 51 -20.197 -37.255 4.404 1.00 1.00 H new ATOM 802 N ARG A 52 -24.505 -37.772 0.838 1.00 1.00 N ATOM 803 CA ARG A 52 -25.502 -37.203 -0.052 1.00 1.00 C ATOM 804 C ARG A 52 -26.671 -38.174 -0.230 1.00 1.00 C ATOM 805 O ARG A 52 -26.480 -39.389 -0.227 1.00 1.00 O ATOM 806 CB ARG A 52 -24.899 -36.885 -1.422 1.00 1.00 C ATOM 807 CG ARG A 52 -25.921 -36.188 -2.322 1.00 1.00 C ATOM 808 CD ARG A 52 -26.124 -34.732 -1.896 1.00 1.00 C ATOM 809 NE ARG A 52 -25.479 -33.825 -2.872 1.00 1.00 N ATOM 810 CZ ARG A 52 -25.686 -32.492 -2.917 1.00 1.00 C ATOM 811 NH1 ARG A 52 -26.524 -31.898 -2.040 1.00 1.00 N ATOM 812 NH2 ARG A 52 -25.057 -31.777 -3.831 1.00 1.00 N ATOM 0 H ARG A 52 -24.683 -38.737 1.116 1.00 1.00 H new ATOM 0 HA ARG A 52 -25.860 -36.277 0.399 1.00 1.00 H new ATOM 0 HB2 ARG A 52 -24.023 -36.248 -1.299 1.00 1.00 H new ATOM 0 HB3 ARG A 52 -24.559 -37.806 -1.896 1.00 1.00 H new ATOM 0 HG2 ARG A 52 -25.583 -36.224 -3.358 1.00 1.00 H new ATOM 0 HG3 ARG A 52 -26.872 -36.719 -2.278 1.00 1.00 H new ATOM 0 HD2 ARG A 52 -27.189 -34.509 -1.828 1.00 1.00 H new ATOM 0 HD3 ARG A 52 -25.701 -34.572 -0.904 1.00 1.00 H new ATOM 0 HE ARG A 52 -24.838 -34.233 -3.553 1.00 1.00 H new ATOM 0 HH11 ARG A 52 -27.006 -32.457 -1.337 1.00 1.00 H new ATOM 0 HH12 ARG A 52 -26.675 -30.890 -2.081 1.00 1.00 H new ATOM 0 HH21 ARG A 52 -24.426 -32.233 -4.490 1.00 1.00 H new ATOM 0 HH22 ARG A 52 -25.202 -30.769 -3.879 1.00 1.00 H new ATOM 825 N GLN A 53 -27.856 -37.601 -0.380 1.00 1.00 N ATOM 826 CA GLN A 53 -29.056 -38.400 -0.559 1.00 1.00 C ATOM 827 C GLN A 53 -29.113 -39.514 0.489 1.00 1.00 C ATOM 828 O GLN A 53 -28.922 -40.685 0.166 1.00 1.00 O ATOM 829 CB GLN A 53 -29.127 -38.975 -1.975 1.00 1.00 C ATOM 830 CG GLN A 53 -30.477 -39.649 -2.227 1.00 1.00 C ATOM 831 CD GLN A 53 -30.323 -40.861 -3.147 1.00 1.00 C ATOM 832 OE1 GLN A 53 -30.440 -42.004 -2.736 1.00 1.00 O ATOM 833 NE2 GLN A 53 -30.053 -40.550 -4.411 1.00 1.00 N ATOM 0 H GLN A 53 -28.011 -36.593 -0.381 1.00 1.00 H new ATOM 0 HA GLN A 53 -29.923 -37.754 -0.422 1.00 1.00 H new ATOM 0 HB2 GLN A 53 -28.973 -38.178 -2.703 1.00 1.00 H new ATOM 0 HB3 GLN A 53 -28.324 -39.698 -2.118 1.00 1.00 H new ATOM 0 HG2 GLN A 53 -30.914 -39.961 -1.279 1.00 1.00 H new ATOM 0 HG3 GLN A 53 -31.166 -38.933 -2.675 1.00 1.00 H new ATOM 0 HE21 GLN A 53 -29.968 -39.572 -4.689 1.00 1.00 H new ATOM 0 HE22 GLN A 53 -29.931 -41.289 -5.103 1.00 1.00 H new ATOM 842 N ALA A 54 -29.377 -39.110 1.723 1.00 1.00 N ATOM 843 CA ALA A 54 -29.461 -40.059 2.820 1.00 1.00 C ATOM 844 C ALA A 54 -30.796 -40.802 2.744 1.00 1.00 C ATOM 845 O ALA A 54 -31.675 -40.593 3.579 1.00 1.00 O ATOM 846 CB ALA A 54 -29.278 -39.322 4.148 1.00 1.00 C ATOM 0 H ALA A 54 -29.536 -38.138 1.987 1.00 1.00 H new ATOM 0 HA ALA A 54 -28.666 -40.801 2.748 1.00 1.00 H new ATOM 0 HB1 ALA A 54 -29.341 -40.034 4.971 1.00 1.00 H new ATOM 0 HB2 ALA A 54 -28.303 -38.836 4.163 1.00 1.00 H new ATOM 0 HB3 ALA A 54 -30.060 -38.570 4.258 1.00 1.00 H new ATOM 852 N ASN A 55 -30.906 -41.654 1.735 1.00 1.00 N ATOM 853 CA ASN A 55 -32.119 -42.430 1.540 1.00 1.00 C ATOM 854 C ASN A 55 -33.291 -41.480 1.289 1.00 1.00 C ATOM 855 O ASN A 55 -33.359 -40.402 1.878 1.00 1.00 O ATOM 856 CB ASN A 55 -32.444 -43.266 2.779 1.00 1.00 C ATOM 857 CG ASN A 55 -31.352 -44.305 3.042 1.00 1.00 C ATOM 858 OD1 ASN A 55 -30.234 -43.988 3.411 1.00 1.00 O ATOM 859 ND2 ASN A 55 -31.739 -45.560 2.831 1.00 1.00 N ATOM 0 H ASN A 55 -30.175 -41.824 1.044 1.00 1.00 H new ATOM 0 HA ASN A 55 -31.962 -43.093 0.690 1.00 1.00 H new ATOM 0 HB2 ASN A 55 -32.546 -42.613 3.646 1.00 1.00 H new ATOM 0 HB3 ASN A 55 -33.402 -43.767 2.643 1.00 1.00 H new ATOM 0 HD21 ASN A 55 -31.083 -46.327 2.978 1.00 1.00 H new ATOM 0 HD22 ASN A 55 -32.691 -45.755 2.522 1.00 1.00 H new TER 866 ASN A 55 HETATM 867 ZN ZN A 56 -5.841 -15.183 1.788 1.00 1.00 ZN HETATM 868 ZN ZN A 57 -17.942 -34.766 2.282 1.00 1.00 ZN