USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 368 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 36 THR OG1 : rot 180:sc= 0.04 USER MOD Set 1.2: A 38 THR OG1 : rot -83:sc= -0.237 USER MOD Set 1.3: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -175:sc= 0 (180deg=-0.0189) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 15 HIS : no HD1:sc= -0.161 X(o=-0.16,f=-0.21) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0071 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= -0.133 (180deg=-0.133) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0178 X(o=-0.018,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -117:sc= -7.99! (180deg=-10.7!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -165:sc= -3.06! (180deg=-3.82!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot -101:sc= 1.23 USER MOD Single : A 56 MET CE :methyl 158:sc= -3.6 (180deg=-5.76!) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.210 12.208 1.550 1.00 0.00 N ATOM 2 CA MET A 1 5.081 11.642 2.336 1.00 0.00 C ATOM 3 C MET A 1 5.094 10.118 2.297 1.00 0.00 C ATOM 4 O MET A 1 4.856 9.511 1.252 1.00 0.00 O ATOM 5 CB MET A 1 3.770 12.176 1.759 1.00 0.00 C ATOM 6 CG MET A 1 3.597 13.676 1.931 1.00 0.00 C ATOM 7 SD MET A 1 1.960 14.124 2.538 1.00 0.00 S ATOM 8 CE MET A 1 0.943 13.666 1.135 1.00 0.00 C ATOM 0 H1 MET A 1 6.228 13.242 1.663 1.00 0.00 H new ATOM 0 H2 MET A 1 7.107 11.807 1.892 1.00 0.00 H new ATOM 0 H3 MET A 1 6.086 11.971 0.545 1.00 0.00 H new ATOM 0 HA MET A 1 5.182 11.944 3.378 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.724 11.933 0.698 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.936 11.665 2.240 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.351 14.047 2.625 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.773 14.170 0.975 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.102 13.883 1.357 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.254 14.235 0.259 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.057 12.601 0.935 1.00 0.00 H new ATOM 20 N THR A 2 5.374 9.504 3.442 1.00 0.00 N ATOM 21 CA THR A 2 5.420 8.050 3.538 1.00 0.00 C ATOM 22 C THR A 2 4.124 7.501 4.126 1.00 0.00 C ATOM 23 O THR A 2 4.144 6.726 5.081 1.00 0.00 O ATOM 24 CB THR A 2 6.608 7.611 4.397 1.00 0.00 C ATOM 25 OG1 THR A 2 6.496 8.134 5.709 1.00 0.00 O ATOM 26 CG2 THR A 2 7.945 8.049 3.838 1.00 0.00 C ATOM 0 H THR A 2 5.572 9.991 4.316 1.00 0.00 H new ATOM 0 HA THR A 2 5.540 7.649 2.531 1.00 0.00 H new ATOM 0 HB THR A 2 6.576 6.521 4.402 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.263 7.842 6.244 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.744 7.705 4.495 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.082 7.621 2.845 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.973 9.137 3.771 1.00 0.00 H new ATOM 31 N ARG A 3 2.998 7.909 3.549 1.00 0.00 N ATOM 32 CA ARG A 3 1.694 7.457 4.015 1.00 0.00 C ATOM 33 C ARG A 3 1.313 6.131 3.365 1.00 0.00 C ATOM 34 O ARG A 3 1.297 5.089 4.020 1.00 0.00 O ATOM 35 CB ARG A 3 0.626 8.510 3.711 1.00 0.00 C ATOM 36 CG ARG A 3 0.819 9.812 4.472 1.00 0.00 C ATOM 37 CD ARG A 3 0.147 9.766 5.835 1.00 0.00 C ATOM 38 NE ARG A 3 -0.270 11.092 6.285 1.00 0.00 N ATOM 39 CZ ARG A 3 -0.524 11.393 7.555 1.00 0.00 C ATOM 40 NH1 ARG A 3 -0.403 10.464 8.494 1.00 0.00 N ATOM 41 NH2 ARG A 3 -0.899 12.620 7.886 1.00 0.00 N ATOM 0 H ARG A 3 2.964 8.552 2.758 1.00 0.00 H new ATOM 0 HA ARG A 3 1.754 7.310 5.093 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.630 8.720 2.641 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.355 8.100 3.952 1.00 0.00 H new ATOM 0 HG2 ARG A 3 1.884 10.007 4.597 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.409 10.638 3.891 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -0.722 9.109 5.789 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.834 9.335 6.564 1.00 0.00 H new ATOM 0 HE ARG A 3 -0.372 11.828 5.586 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -0.115 9.519 8.242 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -0.598 10.695 9.468 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -0.993 13.336 7.166 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -1.093 12.848 8.861 1.00 0.00 H new ATOM 55 N GLN A 4 1.008 6.177 2.072 1.00 0.00 N ATOM 56 CA GLN A 4 0.630 4.978 1.333 1.00 0.00 C ATOM 57 C GLN A 4 1.783 3.979 1.260 1.00 0.00 C ATOM 58 O GLN A 4 1.586 2.818 0.902 1.00 0.00 O ATOM 59 CB GLN A 4 0.161 5.339 -0.077 1.00 0.00 C ATOM 60 CG GLN A 4 -1.343 5.237 -0.245 1.00 0.00 C ATOM 61 CD GLN A 4 -2.063 6.519 0.129 1.00 0.00 C ATOM 62 OE1 GLN A 4 -1.882 7.554 -0.511 1.00 0.00 O ATOM 63 NE2 GLN A 4 -2.885 6.453 1.169 1.00 0.00 N ATOM 0 H GLN A 4 1.015 7.031 1.515 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.193 4.508 1.872 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.479 6.355 -0.311 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.647 4.679 -0.796 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.572 4.985 -1.280 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.719 4.421 0.372 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.004 5.573 1.670 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.398 7.283 1.467 1.00 0.00 H new ATOM 70 N GLU A 5 2.989 4.439 1.573 1.00 0.00 N ATOM 71 CA GLU A 5 4.168 3.586 1.520 1.00 0.00 C ATOM 72 C GLU A 5 4.153 2.533 2.619 1.00 0.00 C ATOM 73 O GLU A 5 4.555 1.390 2.404 1.00 0.00 O ATOM 74 CB GLU A 5 5.428 4.430 1.660 1.00 0.00 C ATOM 75 CG GLU A 5 6.539 4.011 0.715 1.00 0.00 C ATOM 76 CD GLU A 5 7.905 4.034 1.374 1.00 0.00 C ATOM 77 OE1 GLU A 5 8.496 5.130 1.476 1.00 0.00 O ATOM 78 OE2 GLU A 5 8.383 2.956 1.787 1.00 0.00 O ATOM 0 H GLU A 5 3.175 5.398 1.866 1.00 0.00 H new ATOM 0 HA GLU A 5 4.159 3.078 0.556 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.179 5.475 1.476 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.789 4.364 2.686 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.336 3.007 0.344 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.545 4.675 -0.149 1.00 0.00 H new ATOM 85 N GLU A 6 3.728 2.937 3.809 1.00 0.00 N ATOM 86 CA GLU A 6 3.716 2.035 4.956 1.00 0.00 C ATOM 87 C GLU A 6 2.960 0.754 4.634 1.00 0.00 C ATOM 88 O GLU A 6 3.507 -0.349 4.734 1.00 0.00 O ATOM 89 CB GLU A 6 3.081 2.722 6.168 1.00 0.00 C ATOM 90 CG GLU A 6 3.531 4.162 6.355 1.00 0.00 C ATOM 91 CD GLU A 6 3.959 4.459 7.778 1.00 0.00 C ATOM 92 OE1 GLU A 6 4.897 3.792 8.267 1.00 0.00 O ATOM 93 OE2 GLU A 6 3.359 5.356 8.406 1.00 0.00 O ATOM 0 H GLU A 6 3.388 3.878 4.006 1.00 0.00 H new ATOM 0 HA GLU A 6 4.749 1.778 5.192 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.996 2.700 6.061 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.324 2.154 7.066 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.360 4.370 5.679 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.717 4.832 6.077 1.00 0.00 H new ATOM 100 N LEU A 7 1.723 0.899 4.186 1.00 0.00 N ATOM 101 CA LEU A 7 0.928 -0.256 3.815 1.00 0.00 C ATOM 102 C LEU A 7 1.426 -0.827 2.496 1.00 0.00 C ATOM 103 O LEU A 7 1.337 -2.031 2.261 1.00 0.00 O ATOM 104 CB LEU A 7 -0.561 0.064 3.779 1.00 0.00 C ATOM 105 CG LEU A 7 -1.059 0.884 2.609 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.563 0.682 2.470 1.00 0.00 C ATOM 107 CD2 LEU A 7 -0.733 2.355 2.805 1.00 0.00 C ATOM 0 H LEU A 7 1.253 1.797 4.072 1.00 0.00 H new ATOM 0 HA LEU A 7 1.051 -1.019 4.583 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.110 -0.877 3.791 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.816 0.594 4.697 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.561 0.554 1.697 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.933 1.269 1.629 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.774 -0.373 2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.060 1.006 3.385 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.100 2.926 1.952 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.211 2.715 3.716 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.347 2.481 2.888 1.00 0.00 H new ATOM 113 N ALA A 8 1.988 0.033 1.652 1.00 0.00 N ATOM 114 CA ALA A 8 2.624 -0.430 0.427 1.00 0.00 C ATOM 115 C ALA A 8 3.692 -1.460 0.782 1.00 0.00 C ATOM 116 O ALA A 8 3.983 -2.378 0.015 1.00 0.00 O ATOM 117 CB ALA A 8 3.227 0.726 -0.341 1.00 0.00 C ATOM 0 H ALA A 8 2.015 1.043 1.793 1.00 0.00 H new ATOM 0 HA ALA A 8 1.874 -0.891 -0.215 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.696 0.353 -1.252 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.444 1.438 -0.602 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.977 1.221 0.276 1.00 0.00 H new ATOM 123 N ALA A 9 4.277 -1.301 1.962 1.00 0.00 N ATOM 124 CA ALA A 9 5.207 -2.286 2.472 1.00 0.00 C ATOM 125 C ALA A 9 4.407 -3.520 2.834 1.00 0.00 C ATOM 126 O ALA A 9 4.794 -4.649 2.528 1.00 0.00 O ATOM 127 CB ALA A 9 5.977 -1.739 3.663 1.00 0.00 C ATOM 0 H ALA A 9 4.122 -0.502 2.577 1.00 0.00 H new ATOM 0 HA ALA A 9 5.953 -2.539 1.719 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.669 -2.498 4.028 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.536 -0.854 3.359 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.279 -1.473 4.457 1.00 0.00 H new ATOM 133 N ALA A 10 3.218 -3.276 3.373 1.00 0.00 N ATOM 134 CA ALA A 10 2.275 -4.343 3.640 1.00 0.00 C ATOM 135 C ALA A 10 1.955 -5.057 2.333 1.00 0.00 C ATOM 136 O ALA A 10 1.878 -6.286 2.292 1.00 0.00 O ATOM 137 CB ALA A 10 1.019 -3.789 4.290 1.00 0.00 C ATOM 0 H ALA A 10 2.889 -2.346 3.632 1.00 0.00 H new ATOM 0 HA ALA A 10 2.712 -5.059 4.336 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.321 -4.603 4.484 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.280 -3.303 5.230 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.554 -3.063 3.623 1.00 0.00 H new ATOM 143 N ARG A 11 1.843 -4.285 1.243 1.00 0.00 N ATOM 144 CA ARG A 11 1.643 -4.868 -0.079 1.00 0.00 C ATOM 145 C ARG A 11 2.757 -5.880 -0.336 1.00 0.00 C ATOM 146 O ARG A 11 2.523 -6.968 -0.858 1.00 0.00 O ATOM 147 CB ARG A 11 1.617 -3.755 -1.153 1.00 0.00 C ATOM 148 CG ARG A 11 2.277 -4.100 -2.479 1.00 0.00 C ATOM 149 CD ARG A 11 1.785 -5.422 -3.039 1.00 0.00 C ATOM 150 NE ARG A 11 2.896 -6.258 -3.483 1.00 0.00 N ATOM 151 CZ ARG A 11 3.474 -6.149 -4.678 1.00 0.00 C ATOM 152 NH1 ARG A 11 3.030 -5.261 -5.558 1.00 0.00 N ATOM 153 NH2 ARG A 11 4.490 -6.937 -5.001 1.00 0.00 N ATOM 0 H ARG A 11 1.888 -3.266 1.256 1.00 0.00 H new ATOM 0 HA ARG A 11 0.684 -5.383 -0.128 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.578 -3.485 -1.345 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.106 -2.870 -0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.078 -3.306 -3.199 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.358 -4.145 -2.344 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.211 -5.951 -2.278 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.110 -5.236 -3.875 1.00 0.00 H new ATOM 0 HE ARG A 11 3.250 -6.967 -2.841 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.242 -4.658 -5.321 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.476 -5.182 -6.472 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.831 -7.629 -4.334 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.931 -6.851 -5.917 1.00 0.00 H new ATOM 167 N ALA A 12 3.964 -5.522 0.091 1.00 0.00 N ATOM 168 CA ALA A 12 5.112 -6.404 -0.042 1.00 0.00 C ATOM 169 C ALA A 12 4.788 -7.762 0.563 1.00 0.00 C ATOM 170 O ALA A 12 4.967 -8.802 -0.075 1.00 0.00 O ATOM 171 CB ALA A 12 6.325 -5.789 0.632 1.00 0.00 C ATOM 0 H ALA A 12 4.170 -4.626 0.532 1.00 0.00 H new ATOM 0 HA ALA A 12 5.342 -6.539 -1.099 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.179 -6.458 0.526 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.555 -4.831 0.165 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.114 -5.635 1.690 1.00 0.00 H new ATOM 177 N ALA A 13 4.253 -7.742 1.779 1.00 0.00 N ATOM 178 CA ALA A 13 3.828 -8.966 2.435 1.00 0.00 C ATOM 179 C ALA A 13 2.705 -9.603 1.644 1.00 0.00 C ATOM 180 O ALA A 13 2.757 -10.781 1.323 1.00 0.00 O ATOM 181 CB ALA A 13 3.364 -8.699 3.858 1.00 0.00 C ATOM 0 H ALA A 13 4.105 -6.894 2.326 1.00 0.00 H new ATOM 0 HA ALA A 13 4.682 -9.642 2.478 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.053 -9.635 4.321 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.183 -8.265 4.432 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.524 -8.005 3.843 1.00 0.00 H new ATOM 187 N LEU A 14 1.703 -8.796 1.309 1.00 0.00 N ATOM 188 CA LEU A 14 0.552 -9.280 0.566 1.00 0.00 C ATOM 189 C LEU A 14 0.970 -10.045 -0.678 1.00 0.00 C ATOM 190 O LEU A 14 0.509 -11.163 -0.917 1.00 0.00 O ATOM 191 CB LEU A 14 -0.358 -8.124 0.189 1.00 0.00 C ATOM 192 CG LEU A 14 -1.519 -7.883 1.146 1.00 0.00 C ATOM 193 CD1 LEU A 14 -2.235 -9.186 1.488 1.00 0.00 C ATOM 194 CD2 LEU A 14 -1.044 -7.182 2.409 1.00 0.00 C ATOM 0 H LEU A 14 1.668 -7.804 1.542 1.00 0.00 H new ATOM 0 HA LEU A 14 0.007 -9.967 1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.240 -7.214 0.130 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.760 -8.307 -0.808 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.233 -7.232 0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.058 -8.980 2.172 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.626 -9.637 0.576 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.533 -9.873 1.961 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.891 -7.021 3.076 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.299 -7.800 2.910 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.601 -6.221 2.147 1.00 0.00 H new ATOM 200 N HIS A 15 1.879 -9.471 -1.460 1.00 0.00 N ATOM 201 CA HIS A 15 2.390 -10.169 -2.629 1.00 0.00 C ATOM 202 C HIS A 15 2.943 -11.510 -2.171 1.00 0.00 C ATOM 203 O HIS A 15 2.788 -12.532 -2.838 1.00 0.00 O ATOM 204 CB HIS A 15 3.476 -9.339 -3.322 1.00 0.00 C ATOM 205 CG HIS A 15 4.298 -10.108 -4.312 1.00 0.00 C ATOM 206 ND1 HIS A 15 5.534 -10.643 -4.010 1.00 0.00 N ATOM 207 CD2 HIS A 15 4.057 -10.431 -5.605 1.00 0.00 C ATOM 208 CE1 HIS A 15 6.016 -11.261 -5.074 1.00 0.00 C ATOM 209 NE2 HIS A 15 5.140 -11.147 -6.053 1.00 0.00 N ATOM 0 H HIS A 15 2.270 -8.541 -1.308 1.00 0.00 H new ATOM 0 HA HIS A 15 1.590 -10.324 -3.353 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.005 -8.499 -3.832 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.138 -8.921 -2.563 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.178 -10.174 -6.177 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.966 -11.772 -5.132 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.249 -11.529 -6.992 1.00 0.00 H new ATOM 218 N ASP A 16 3.521 -11.489 -0.978 1.00 0.00 N ATOM 219 CA ASP A 16 4.013 -12.695 -0.344 1.00 0.00 C ATOM 220 C ASP A 16 2.846 -13.555 0.167 1.00 0.00 C ATOM 221 O ASP A 16 2.908 -14.776 0.109 1.00 0.00 O ATOM 222 CB ASP A 16 4.982 -12.335 0.786 1.00 0.00 C ATOM 223 CG ASP A 16 6.197 -13.241 0.817 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.431 -13.952 -0.182 1.00 0.00 O ATOM 225 OD2 ASP A 16 6.913 -13.239 1.841 1.00 0.00 O ATOM 0 H ASP A 16 3.659 -10.640 -0.429 1.00 0.00 H new ATOM 0 HA ASP A 16 4.556 -13.287 -1.081 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.306 -11.301 0.667 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.461 -12.398 1.741 1.00 0.00 H new ATOM 230 N LEU A 17 1.758 -12.923 0.624 1.00 0.00 N ATOM 231 CA LEU A 17 0.601 -13.668 1.130 1.00 0.00 C ATOM 232 C LEU A 17 0.190 -14.725 0.116 1.00 0.00 C ATOM 233 O LEU A 17 -0.204 -15.835 0.474 1.00 0.00 O ATOM 234 CB LEU A 17 -0.575 -12.727 1.403 1.00 0.00 C ATOM 235 CG LEU A 17 -0.871 -12.471 2.880 1.00 0.00 C ATOM 236 CD1 LEU A 17 -0.103 -11.265 3.388 1.00 0.00 C ATOM 237 CD2 LEU A 17 -2.359 -12.266 3.102 1.00 0.00 C ATOM 0 H LEU A 17 1.655 -11.909 0.654 1.00 0.00 H new ATOM 0 HA LEU A 17 0.881 -14.149 2.067 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.376 -11.772 0.917 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.468 -13.142 0.936 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.548 -13.349 3.439 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.332 -11.105 4.442 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.967 -11.439 3.271 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.391 -10.383 2.816 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.547 -12.085 4.160 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.699 -11.408 2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.900 -13.157 2.784 1.00 0.00 H new ATOM 243 N MET A 18 0.346 -14.377 -1.152 1.00 0.00 N ATOM 244 CA MET A 18 0.025 -15.286 -2.245 1.00 0.00 C ATOM 245 C MET A 18 0.847 -16.572 -2.153 1.00 0.00 C ATOM 246 O MET A 18 0.458 -17.607 -2.693 1.00 0.00 O ATOM 247 CB MET A 18 0.284 -14.602 -3.588 1.00 0.00 C ATOM 248 CG MET A 18 -0.939 -14.545 -4.489 1.00 0.00 C ATOM 249 SD MET A 18 -1.172 -16.057 -5.443 1.00 0.00 S ATOM 250 CE MET A 18 -0.756 -15.484 -7.089 1.00 0.00 C ATOM 0 H MET A 18 0.695 -13.467 -1.452 1.00 0.00 H new ATOM 0 HA MET A 18 -1.030 -15.548 -2.168 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.639 -13.587 -3.407 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.083 -15.131 -4.107 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.825 -14.364 -3.881 1.00 0.00 H new ATOM 0 HG3 MET A 18 -0.843 -13.701 -5.172 1.00 0.00 H new ATOM 0 HE1 MET A 18 -0.852 -16.308 -7.796 1.00 0.00 H new ATOM 0 HE2 MET A 18 -1.432 -14.679 -7.376 1.00 0.00 H new ATOM 0 HE3 MET A 18 0.270 -15.116 -7.098 1.00 0.00 H new ATOM 260 N THR A 19 1.992 -16.495 -1.477 1.00 0.00 N ATOM 261 CA THR A 19 2.876 -17.653 -1.337 1.00 0.00 C ATOM 262 C THR A 19 3.641 -17.612 -0.012 1.00 0.00 C ATOM 263 O THR A 19 3.446 -18.468 0.853 1.00 0.00 O ATOM 264 CB THR A 19 3.858 -17.723 -2.517 1.00 0.00 C ATOM 265 OG1 THR A 19 5.057 -18.377 -2.134 1.00 0.00 O ATOM 266 CG2 THR A 19 4.235 -16.370 -3.089 1.00 0.00 C ATOM 0 H THR A 19 2.329 -15.648 -1.019 1.00 0.00 H new ATOM 0 HA THR A 19 2.256 -18.549 -1.340 1.00 0.00 H new ATOM 0 HB THR A 19 3.327 -18.280 -3.289 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.669 -18.413 -2.899 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.930 -16.506 -3.917 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.339 -15.864 -3.447 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.707 -15.766 -2.314 1.00 0.00 H new ATOM 271 N GLY A 20 4.534 -16.637 0.130 1.00 0.00 N ATOM 272 CA GLY A 20 5.306 -16.501 1.355 1.00 0.00 C ATOM 273 C GLY A 20 4.432 -16.201 2.558 1.00 0.00 C ATOM 274 O GLY A 20 4.186 -17.077 3.386 1.00 0.00 O ATOM 0 H GLY A 20 4.738 -15.936 -0.583 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.863 -17.420 1.534 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.038 -15.703 1.233 1.00 0.00 H new ATOM 278 N LYS A 21 3.965 -14.957 2.653 1.00 0.00 N ATOM 279 CA LYS A 21 3.101 -14.537 3.748 1.00 0.00 C ATOM 280 C LYS A 21 1.907 -15.474 3.887 1.00 0.00 C ATOM 281 O LYS A 21 1.849 -16.541 3.279 1.00 0.00 O ATOM 282 CB LYS A 21 2.590 -13.107 3.529 1.00 0.00 C ATOM 283 CG LYS A 21 3.102 -12.115 4.556 1.00 0.00 C ATOM 284 CD LYS A 21 2.002 -11.630 5.473 1.00 0.00 C ATOM 285 CE LYS A 21 2.536 -11.305 6.860 1.00 0.00 C ATOM 286 NZ LYS A 21 3.234 -9.991 6.894 1.00 0.00 N ATOM 0 H LYS A 21 4.174 -14.221 1.979 1.00 0.00 H new ATOM 0 HA LYS A 21 3.696 -14.570 4.661 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.886 -12.773 2.535 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.500 -13.112 3.553 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.889 -12.581 5.149 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.550 -11.263 4.045 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.534 -10.743 5.045 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.228 -12.393 5.550 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.712 -11.296 7.573 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.224 -12.089 7.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.582 -9.808 7.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.036 -10.007 6.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.572 -9.239 6.617 1.00 0.00 H new ATOM 300 N ARG A 22 0.938 -15.020 4.656 1.00 0.00 N ATOM 301 CA ARG A 22 -0.285 -15.760 4.883 1.00 0.00 C ATOM 302 C ARG A 22 -1.405 -14.811 5.259 1.00 0.00 C ATOM 303 O ARG A 22 -2.534 -14.954 4.792 1.00 0.00 O ATOM 304 CB ARG A 22 -0.081 -16.776 5.999 1.00 0.00 C ATOM 305 CG ARG A 22 -1.327 -17.588 6.309 1.00 0.00 C ATOM 306 CD ARG A 22 -1.548 -18.682 5.277 1.00 0.00 C ATOM 307 NE ARG A 22 -2.960 -19.027 5.137 1.00 0.00 N ATOM 308 CZ ARG A 22 -3.434 -19.807 4.170 1.00 0.00 C ATOM 309 NH1 ARG A 22 -2.613 -20.317 3.264 1.00 0.00 N ATOM 310 NH2 ARG A 22 -4.732 -20.077 4.109 1.00 0.00 N ATOM 0 H ARG A 22 0.978 -14.124 5.142 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.552 -16.284 3.965 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.726 -17.454 5.720 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.238 -16.255 6.901 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.235 -18.034 7.300 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.195 -16.929 6.335 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.158 -18.355 4.313 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.985 -19.570 5.564 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.619 -18.649 5.818 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.615 -20.112 3.307 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.979 -20.915 2.523 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.367 -19.686 4.804 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.094 -20.675 3.367 1.00 0.00 H new ATOM 324 N VAL A 23 -1.087 -13.839 6.107 1.00 0.00 N ATOM 325 CA VAL A 23 -2.076 -12.873 6.543 1.00 0.00 C ATOM 326 C VAL A 23 -1.440 -11.537 6.889 1.00 0.00 C ATOM 327 O VAL A 23 -0.509 -11.465 7.690 1.00 0.00 O ATOM 328 CB VAL A 23 -2.865 -13.385 7.758 1.00 0.00 C ATOM 329 CG1 VAL A 23 -3.935 -12.382 8.167 1.00 0.00 C ATOM 330 CG2 VAL A 23 -3.477 -14.743 7.463 1.00 0.00 C ATOM 0 H VAL A 23 -0.156 -13.703 6.502 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.761 -12.733 5.706 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.174 -13.499 8.593 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.482 -12.764 9.029 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.464 -11.434 8.427 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.626 -12.229 7.338 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.032 -15.089 8.335 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.153 -14.660 6.612 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.686 -15.456 7.230 1.00 0.00 H new ATOM 334 N ALA A 24 -1.967 -10.480 6.289 1.00 0.00 N ATOM 335 CA ALA A 24 -1.470 -9.140 6.529 1.00 0.00 C ATOM 336 C ALA A 24 -2.538 -8.269 7.170 1.00 0.00 C ATOM 337 O ALA A 24 -3.698 -8.286 6.759 1.00 0.00 O ATOM 338 CB ALA A 24 -1.001 -8.519 5.228 1.00 0.00 C ATOM 0 H ALA A 24 -2.743 -10.529 5.629 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.628 -9.206 7.218 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.629 -7.512 5.419 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.202 -9.126 4.802 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.834 -8.472 4.526 1.00 0.00 H new ATOM 344 N THR A 25 -2.138 -7.506 8.175 1.00 0.00 N ATOM 345 CA THR A 25 -3.058 -6.611 8.861 1.00 0.00 C ATOM 346 C THR A 25 -2.353 -5.319 9.236 1.00 0.00 C ATOM 347 O THR A 25 -1.450 -5.313 10.074 1.00 0.00 O ATOM 348 CB THR A 25 -3.625 -7.287 10.113 1.00 0.00 C ATOM 349 OG1 THR A 25 -3.993 -6.323 11.084 1.00 0.00 O ATOM 350 CG2 THR A 25 -2.653 -8.246 10.757 1.00 0.00 C ATOM 0 H THR A 25 -1.183 -7.488 8.534 1.00 0.00 H new ATOM 0 HA THR A 25 -3.883 -6.377 8.188 1.00 0.00 H new ATOM 0 HB THR A 25 -4.495 -7.848 9.773 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.354 -6.776 11.874 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.113 -8.693 11.639 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.392 -9.031 10.047 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.752 -7.708 11.051 1.00 0.00 H new ATOM 355 N VAL A 26 -2.767 -4.229 8.610 1.00 0.00 N ATOM 356 CA VAL A 26 -2.167 -2.931 8.876 1.00 0.00 C ATOM 357 C VAL A 26 -3.233 -1.860 9.097 1.00 0.00 C ATOM 358 O VAL A 26 -4.413 -2.077 8.826 1.00 0.00 O ATOM 359 CB VAL A 26 -1.217 -2.499 7.744 1.00 0.00 C ATOM 360 CG1 VAL A 26 0.196 -2.994 8.016 1.00 0.00 C ATOM 361 CG2 VAL A 26 -1.710 -2.997 6.393 1.00 0.00 C ATOM 0 H VAL A 26 -3.514 -4.217 7.916 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.583 -3.037 9.791 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.203 -1.410 7.713 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.854 -2.680 7.206 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.553 -2.575 8.957 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.194 -4.082 8.080 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.019 -2.677 5.613 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.765 -4.086 6.404 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.699 -2.586 6.193 1.00 0.00 H new ATOM 365 N GLN A 27 -2.801 -0.700 9.578 1.00 0.00 N ATOM 366 CA GLN A 27 -3.707 0.419 9.833 1.00 0.00 C ATOM 367 C GLN A 27 -3.211 1.681 9.133 1.00 0.00 C ATOM 368 O GLN A 27 -2.062 2.086 9.319 1.00 0.00 O ATOM 369 CB GLN A 27 -3.811 0.669 11.335 1.00 0.00 C ATOM 370 CG GLN A 27 -4.672 -0.348 12.065 1.00 0.00 C ATOM 371 CD GLN A 27 -3.855 -1.477 12.664 1.00 0.00 C ATOM 372 OE1 GLN A 27 -3.945 -2.624 12.225 1.00 0.00 O ATOM 373 NE2 GLN A 27 -3.049 -1.156 13.670 1.00 0.00 N ATOM 0 H GLN A 27 -1.824 -0.507 9.801 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.691 0.166 9.439 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.810 0.661 11.766 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.221 1.665 11.501 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.228 0.153 12.857 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.405 -0.762 11.373 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.006 -0.192 14.002 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.473 -1.873 14.111 1.00 0.00 H new ATOM 380 N LYS A 28 -4.047 2.268 8.280 1.00 0.00 N ATOM 381 CA LYS A 28 -3.648 3.456 7.527 1.00 0.00 C ATOM 382 C LYS A 28 -4.247 4.711 8.141 1.00 0.00 C ATOM 383 O LYS A 28 -5.084 4.638 9.042 1.00 0.00 O ATOM 384 CB LYS A 28 -4.047 3.362 6.045 1.00 0.00 C ATOM 385 CG LYS A 28 -3.326 2.271 5.276 1.00 0.00 C ATOM 386 CD LYS A 28 -3.800 0.905 5.737 1.00 0.00 C ATOM 387 CE LYS A 28 -2.683 0.014 6.274 1.00 0.00 C ATOM 388 NZ LYS A 28 -1.638 0.765 7.045 1.00 0.00 N ATOM 0 H LYS A 28 -4.996 1.945 8.093 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.561 3.512 7.580 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.121 3.188 5.980 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.849 4.321 5.565 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.510 2.387 4.208 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.250 2.360 5.426 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.553 1.035 6.514 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.286 0.399 4.903 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.117 -0.752 6.917 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.207 -0.502 5.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.722 0.684 6.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.908 1.767 7.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.558 0.365 8.002 1.00 0.00 H new ATOM 402 N ASP A 29 -3.816 5.860 7.644 1.00 0.00 N ATOM 403 CA ASP A 29 -4.309 7.136 8.134 1.00 0.00 C ATOM 404 C ASP A 29 -5.812 7.279 7.899 1.00 0.00 C ATOM 405 O ASP A 29 -6.460 8.146 8.488 1.00 0.00 O ATOM 406 CB ASP A 29 -3.554 8.280 7.455 1.00 0.00 C ATOM 407 CG ASP A 29 -3.944 8.452 5.998 1.00 0.00 C ATOM 408 OD1 ASP A 29 -3.546 7.604 5.172 1.00 0.00 O ATOM 409 OD2 ASP A 29 -4.646 9.436 5.685 1.00 0.00 O ATOM 0 H ASP A 29 -3.123 5.934 6.899 1.00 0.00 H new ATOM 0 HA ASP A 29 -4.136 7.178 9.209 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.749 9.208 7.992 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.482 8.093 7.521 1.00 0.00 H new ATOM 414 N GLY A 30 -6.368 6.423 7.042 1.00 0.00 N ATOM 415 CA GLY A 30 -7.788 6.492 6.750 1.00 0.00 C ATOM 416 C GLY A 30 -8.437 5.128 6.599 1.00 0.00 C ATOM 417 O GLY A 30 -9.577 4.932 7.019 1.00 0.00 O ATOM 0 H GLY A 30 -5.862 5.688 6.548 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.290 7.039 7.548 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.936 7.061 5.832 1.00 0.00 H new ATOM 421 N ARG A 31 -7.723 4.185 5.989 1.00 0.00 N ATOM 422 CA ARG A 31 -8.269 2.848 5.765 1.00 0.00 C ATOM 423 C ARG A 31 -7.519 1.785 6.561 1.00 0.00 C ATOM 424 O ARG A 31 -6.479 2.044 7.163 1.00 0.00 O ATOM 425 CB ARG A 31 -8.236 2.492 4.273 1.00 0.00 C ATOM 426 CG ARG A 31 -9.215 1.392 3.877 1.00 0.00 C ATOM 427 CD ARG A 31 -10.592 1.616 4.483 1.00 0.00 C ATOM 428 NE ARG A 31 -11.021 3.007 4.370 1.00 0.00 N ATOM 429 CZ ARG A 31 -12.202 3.448 4.790 1.00 0.00 C ATOM 430 NH1 ARG A 31 -13.067 2.610 5.345 1.00 0.00 N ATOM 431 NH2 ARG A 31 -12.521 4.729 4.652 1.00 0.00 N ATOM 0 H ARG A 31 -6.773 4.319 5.643 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.302 2.865 6.111 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.456 3.387 3.691 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.226 2.179 4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.298 1.353 2.791 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.828 0.426 4.202 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.316 0.972 3.984 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.577 1.326 5.534 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.379 3.677 3.946 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.826 1.624 5.450 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.973 2.951 5.667 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.859 5.376 4.223 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.428 5.066 4.975 1.00 0.00 H new ATOM 445 N ARG A 32 -8.080 0.587 6.566 1.00 0.00 N ATOM 446 CA ARG A 32 -7.512 -0.544 7.278 1.00 0.00 C ATOM 447 C ARG A 32 -7.304 -1.720 6.327 1.00 0.00 C ATOM 448 O ARG A 32 -8.235 -2.121 5.628 1.00 0.00 O ATOM 449 CB ARG A 32 -8.477 -0.963 8.376 1.00 0.00 C ATOM 450 CG ARG A 32 -9.807 -1.445 7.819 1.00 0.00 C ATOM 451 CD ARG A 32 -10.980 -0.888 8.609 1.00 0.00 C ATOM 452 NE ARG A 32 -12.225 -0.942 7.848 1.00 0.00 N ATOM 453 CZ ARG A 32 -13.429 -0.803 8.392 1.00 0.00 C ATOM 454 NH1 ARG A 32 -13.550 -0.603 9.698 1.00 0.00 N ATOM 455 NH2 ARG A 32 -14.513 -0.865 7.632 1.00 0.00 N ATOM 0 H ARG A 32 -8.947 0.371 6.073 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.550 -0.255 7.701 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.025 -1.757 8.971 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.650 -0.121 9.046 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.895 -1.144 6.775 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.838 -2.534 7.841 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.095 -1.453 9.534 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.771 0.144 8.890 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.167 -1.095 6.841 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.718 -0.556 10.286 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.475 -0.496 10.114 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.424 -1.020 6.628 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -15.437 -0.758 8.051 1.00 0.00 H new ATOM 469 N VAL A 33 -6.103 -2.287 6.308 1.00 0.00 N ATOM 470 CA VAL A 33 -5.850 -3.439 5.452 1.00 0.00 C ATOM 471 C VAL A 33 -5.598 -4.698 6.269 1.00 0.00 C ATOM 472 O VAL A 33 -4.495 -4.913 6.764 1.00 0.00 O ATOM 473 CB VAL A 33 -4.662 -3.234 4.494 1.00 0.00 C ATOM 474 CG1 VAL A 33 -4.775 -4.177 3.304 1.00 0.00 C ATOM 475 CG2 VAL A 33 -4.568 -1.788 4.029 1.00 0.00 C ATOM 0 H VAL A 33 -5.305 -1.976 6.863 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.756 -3.553 4.856 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.746 -3.465 5.037 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.929 -4.021 2.635 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.774 -5.209 3.656 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.703 -3.977 2.768 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.719 -1.677 3.354 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.485 -1.513 3.507 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.433 -1.136 4.892 1.00 0.00 H new ATOM 479 N GLU A 34 -6.616 -5.546 6.357 1.00 0.00 N ATOM 480 CA GLU A 34 -6.500 -6.828 7.043 1.00 0.00 C ATOM 481 C GLU A 34 -6.925 -7.935 6.099 1.00 0.00 C ATOM 482 O GLU A 34 -8.098 -8.036 5.739 1.00 0.00 O ATOM 483 CB GLU A 34 -7.367 -6.853 8.301 1.00 0.00 C ATOM 484 CG GLU A 34 -6.938 -5.849 9.359 1.00 0.00 C ATOM 485 CD GLU A 34 -8.107 -5.080 9.938 1.00 0.00 C ATOM 486 OE1 GLU A 34 -9.004 -4.688 9.162 1.00 0.00 O ATOM 487 OE2 GLU A 34 -8.126 -4.866 11.169 1.00 0.00 O ATOM 0 H GLU A 34 -7.538 -5.367 5.959 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.463 -6.976 7.345 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.402 -6.654 8.022 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.340 -7.854 8.731 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.418 -6.372 10.162 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.227 -5.148 8.922 1.00 0.00 H new ATOM 494 N PHE A 35 -5.962 -8.719 5.637 1.00 0.00 N ATOM 495 CA PHE A 35 -6.252 -9.742 4.648 1.00 0.00 C ATOM 496 C PHE A 35 -5.456 -11.016 4.870 1.00 0.00 C ATOM 497 O PHE A 35 -4.438 -11.020 5.560 1.00 0.00 O ATOM 498 CB PHE A 35 -5.967 -9.189 3.258 1.00 0.00 C ATOM 499 CG PHE A 35 -7.123 -8.404 2.708 1.00 0.00 C ATOM 500 CD1 PHE A 35 -7.453 -7.162 3.238 1.00 0.00 C ATOM 501 CD2 PHE A 35 -7.915 -8.932 1.706 1.00 0.00 C ATOM 502 CE1 PHE A 35 -8.535 -6.452 2.749 1.00 0.00 C ATOM 503 CE2 PHE A 35 -8.996 -8.226 1.210 1.00 0.00 C ATOM 504 CZ PHE A 35 -9.304 -6.983 1.730 1.00 0.00 C ATOM 0 H PHE A 35 -4.986 -8.667 5.927 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.305 -10.006 4.747 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.084 -8.551 3.297 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.736 -10.012 2.582 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.859 -6.747 4.039 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.687 -9.909 1.305 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.779 -5.485 3.163 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.598 -8.645 0.418 1.00 0.00 H new ATOM 0 HZ PHE A 35 -10.144 -6.427 1.341 1.00 0.00 H new ATOM 514 N THR A 36 -5.924 -12.093 4.251 1.00 0.00 N ATOM 515 CA THR A 36 -5.246 -13.374 4.327 1.00 0.00 C ATOM 516 C THR A 36 -4.968 -13.909 2.931 1.00 0.00 C ATOM 517 O THR A 36 -4.987 -13.160 1.958 1.00 0.00 O ATOM 518 CB THR A 36 -6.068 -14.376 5.134 1.00 0.00 C ATOM 519 OG1 THR A 36 -7.114 -14.920 4.348 1.00 0.00 O ATOM 520 CG2 THR A 36 -6.684 -13.774 6.375 1.00 0.00 C ATOM 0 H THR A 36 -6.775 -12.101 3.689 1.00 0.00 H new ATOM 0 HA THR A 36 -4.294 -13.229 4.838 1.00 0.00 H new ATOM 0 HB THR A 36 -5.365 -15.152 5.437 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.627 -15.560 4.884 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.255 -14.537 6.904 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.896 -13.394 7.025 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.346 -12.956 6.092 1.00 0.00 H new ATOM 525 N ALA A 37 -4.705 -15.204 2.834 1.00 0.00 N ATOM 526 CA ALA A 37 -4.390 -15.814 1.552 1.00 0.00 C ATOM 527 C ALA A 37 -5.647 -16.303 0.835 1.00 0.00 C ATOM 528 O ALA A 37 -5.653 -17.382 0.243 1.00 0.00 O ATOM 529 CB ALA A 37 -3.411 -16.959 1.749 1.00 0.00 C ATOM 0 H ALA A 37 -4.703 -15.849 3.624 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.930 -15.053 0.922 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.180 -17.411 0.784 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.494 -16.580 2.201 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.855 -17.709 2.404 1.00 0.00 H new ATOM 535 N THR A 38 -6.704 -15.499 0.880 1.00 0.00 N ATOM 536 CA THR A 38 -7.955 -15.839 0.215 1.00 0.00 C ATOM 537 C THR A 38 -8.438 -14.669 -0.632 1.00 0.00 C ATOM 538 O THR A 38 -8.716 -14.820 -1.822 1.00 0.00 O ATOM 539 CB THR A 38 -9.018 -16.218 1.246 1.00 0.00 C ATOM 540 OG1 THR A 38 -9.373 -15.096 2.037 1.00 0.00 O ATOM 541 CG2 THR A 38 -8.574 -17.321 2.181 1.00 0.00 C ATOM 0 H THR A 38 -6.718 -14.605 1.372 1.00 0.00 H new ATOM 0 HA THR A 38 -7.780 -16.694 -0.437 1.00 0.00 H new ATOM 0 HB THR A 38 -9.870 -16.576 0.668 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.723 -14.988 2.762 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.374 -17.543 2.888 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.342 -18.216 1.604 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.686 -17.000 2.726 1.00 0.00 H new ATOM 546 N SER A 39 -8.512 -13.497 -0.012 1.00 0.00 N ATOM 547 CA SER A 39 -8.925 -12.284 -0.705 1.00 0.00 C ATOM 548 C SER A 39 -7.716 -11.439 -1.111 1.00 0.00 C ATOM 549 O SER A 39 -7.853 -10.472 -1.860 1.00 0.00 O ATOM 550 CB SER A 39 -9.847 -11.456 0.191 1.00 0.00 C ATOM 551 OG SER A 39 -10.355 -12.235 1.261 1.00 0.00 O ATOM 0 H SER A 39 -8.290 -13.362 0.974 1.00 0.00 H new ATOM 0 HA SER A 39 -9.459 -12.580 -1.608 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.301 -10.600 0.588 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.674 -11.061 -0.399 1.00 0.00 H new ATOM 0 HG SER A 39 -10.940 -11.682 1.820 1.00 0.00 H new ATOM 557 N VAL A 40 -6.535 -11.807 -0.615 1.00 0.00 N ATOM 558 CA VAL A 40 -5.318 -11.060 -0.910 1.00 0.00 C ATOM 559 C VAL A 40 -5.191 -10.762 -2.404 1.00 0.00 C ATOM 560 O VAL A 40 -4.519 -9.811 -2.787 1.00 0.00 O ATOM 561 CB VAL A 40 -4.054 -11.797 -0.393 1.00 0.00 C ATOM 562 CG1 VAL A 40 -4.126 -13.278 -0.715 1.00 0.00 C ATOM 563 CG2 VAL A 40 -2.772 -11.190 -0.951 1.00 0.00 C ATOM 0 H VAL A 40 -6.398 -12.616 -0.009 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.393 -10.110 -0.380 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.029 -11.675 0.690 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.230 -13.775 -0.344 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -5.005 -13.712 -0.239 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -4.195 -13.413 -1.794 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.912 -11.736 -0.563 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.782 -11.254 -2.039 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -2.703 -10.145 -0.650 1.00 0.00 H new ATOM 567 N SER A 41 -5.800 -11.588 -3.249 1.00 0.00 N ATOM 568 CA SER A 41 -5.753 -11.342 -4.687 1.00 0.00 C ATOM 569 C SER A 41 -6.515 -10.061 -5.009 1.00 0.00 C ATOM 570 O SER A 41 -5.959 -9.106 -5.567 1.00 0.00 O ATOM 571 CB SER A 41 -6.355 -12.520 -5.453 1.00 0.00 C ATOM 572 OG SER A 41 -5.339 -13.340 -6.009 1.00 0.00 O ATOM 0 H SER A 41 -6.323 -12.419 -2.971 1.00 0.00 H new ATOM 0 HA SER A 41 -4.713 -11.231 -4.994 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.979 -13.112 -4.784 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.002 -12.149 -6.247 1.00 0.00 H new ATOM 0 HG SER A 41 -5.750 -14.087 -6.492 1.00 0.00 H new ATOM 578 N ASP A 42 -7.763 -10.007 -4.560 1.00 0.00 N ATOM 579 CA ASP A 42 -8.578 -8.815 -4.723 1.00 0.00 C ATOM 580 C ASP A 42 -7.905 -7.654 -4.016 1.00 0.00 C ATOM 581 O ASP A 42 -7.859 -6.523 -4.515 1.00 0.00 O ATOM 582 CB ASP A 42 -9.972 -9.046 -4.140 1.00 0.00 C ATOM 583 CG ASP A 42 -11.075 -8.718 -5.127 1.00 0.00 C ATOM 584 OD1 ASP A 42 -11.400 -7.523 -5.280 1.00 0.00 O ATOM 585 OD2 ASP A 42 -11.613 -9.659 -5.748 1.00 0.00 O ATOM 0 H ASP A 42 -8.231 -10.776 -4.080 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.680 -8.587 -5.784 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -10.065 -10.087 -3.829 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -10.095 -8.434 -3.246 1.00 0.00 H new ATOM 590 N LEU A 43 -7.345 -7.962 -2.856 1.00 0.00 N ATOM 591 CA LEU A 43 -6.636 -6.979 -2.077 1.00 0.00 C ATOM 592 C LEU A 43 -5.415 -6.488 -2.827 1.00 0.00 C ATOM 593 O LEU A 43 -5.159 -5.289 -2.892 1.00 0.00 O ATOM 594 CB LEU A 43 -6.208 -7.576 -0.738 1.00 0.00 C ATOM 595 CG LEU A 43 -6.012 -6.581 0.412 1.00 0.00 C ATOM 596 CD1 LEU A 43 -4.915 -7.078 1.337 1.00 0.00 C ATOM 597 CD2 LEU A 43 -5.689 -5.181 -0.094 1.00 0.00 C ATOM 0 H LEU A 43 -7.373 -8.892 -2.438 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.304 -6.137 -1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.956 -8.309 -0.434 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.274 -8.117 -0.887 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.950 -6.515 0.962 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.778 -6.369 2.153 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.195 -8.050 1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.984 -7.173 0.779 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.558 -4.509 0.754 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.770 -5.209 -0.680 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.507 -4.822 -0.719 1.00 0.00 H new ATOM 603 N LYS A 44 -4.666 -7.418 -3.416 1.00 0.00 N ATOM 604 CA LYS A 44 -3.458 -7.057 -4.138 1.00 0.00 C ATOM 605 C LYS A 44 -3.750 -5.969 -5.145 1.00 0.00 C ATOM 606 O LYS A 44 -2.921 -5.105 -5.375 1.00 0.00 O ATOM 607 CB LYS A 44 -2.820 -8.256 -4.830 1.00 0.00 C ATOM 608 CG LYS A 44 -1.320 -8.348 -4.583 1.00 0.00 C ATOM 609 CD LYS A 44 -1.024 -9.129 -3.318 1.00 0.00 C ATOM 610 CE LYS A 44 -0.945 -10.625 -3.591 1.00 0.00 C ATOM 611 NZ LYS A 44 -2.154 -11.131 -4.300 1.00 0.00 N ATOM 0 H LYS A 44 -4.875 -8.416 -3.406 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.744 -6.686 -3.403 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.299 -9.170 -4.479 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.004 -8.192 -5.902 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.837 -8.829 -5.433 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.899 -7.346 -4.503 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -0.082 -8.786 -2.890 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.801 -8.934 -2.578 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.059 -10.837 -4.190 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -0.828 -11.159 -2.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -2.181 -12.169 -4.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.008 -10.737 -3.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -2.118 -10.841 -5.298 1.00 0.00 H new ATOM 625 N LYS A 45 -4.947 -5.985 -5.713 1.00 0.00 N ATOM 626 CA LYS A 45 -5.339 -4.918 -6.618 1.00 0.00 C ATOM 627 C LYS A 45 -5.408 -3.611 -5.836 1.00 0.00 C ATOM 628 O LYS A 45 -4.753 -2.627 -6.181 1.00 0.00 O ATOM 629 CB LYS A 45 -6.687 -5.222 -7.283 1.00 0.00 C ATOM 630 CG LYS A 45 -7.348 -4.010 -7.937 1.00 0.00 C ATOM 631 CD LYS A 45 -6.355 -3.173 -8.736 1.00 0.00 C ATOM 632 CE LYS A 45 -7.068 -2.245 -9.703 1.00 0.00 C ATOM 633 NZ LYS A 45 -6.346 -2.128 -10.999 1.00 0.00 N ATOM 0 H LYS A 45 -5.650 -6.710 -5.567 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.598 -4.833 -7.413 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.541 -5.994 -8.038 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.365 -5.632 -6.534 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.149 -4.346 -8.595 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.807 -3.389 -7.167 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.739 -2.587 -8.054 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.683 -3.830 -9.288 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.077 -2.615 -9.883 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.166 -1.257 -9.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.867 -1.485 -11.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.391 -1.751 -10.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.275 -3.066 -11.443 1.00 0.00 H new ATOM 647 N TYR A 46 -6.165 -3.626 -4.745 1.00 0.00 N ATOM 648 CA TYR A 46 -6.289 -2.447 -3.895 1.00 0.00 C ATOM 649 C TYR A 46 -4.915 -2.029 -3.374 1.00 0.00 C ATOM 650 O TYR A 46 -4.531 -0.864 -3.464 1.00 0.00 O ATOM 651 CB TYR A 46 -7.263 -2.732 -2.738 1.00 0.00 C ATOM 652 CG TYR A 46 -7.100 -1.843 -1.516 1.00 0.00 C ATOM 653 CD1 TYR A 46 -6.681 -0.520 -1.631 1.00 0.00 C ATOM 654 CD2 TYR A 46 -7.375 -2.334 -0.249 1.00 0.00 C ATOM 655 CE1 TYR A 46 -6.531 0.279 -0.511 1.00 0.00 C ATOM 656 CE2 TYR A 46 -7.233 -1.542 0.873 1.00 0.00 C ATOM 657 CZ TYR A 46 -6.810 -0.238 0.737 1.00 0.00 C ATOM 658 OH TYR A 46 -6.666 0.556 1.853 1.00 0.00 O ATOM 0 H TYR A 46 -6.699 -4.436 -4.429 1.00 0.00 H new ATOM 0 HA TYR A 46 -6.692 -1.621 -4.480 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -8.282 -2.627 -3.109 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -7.141 -3.770 -2.430 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.470 -0.112 -2.608 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.707 -3.356 -0.137 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.198 1.301 -0.614 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.452 -1.943 1.852 1.00 0.00 H new ATOM 0 HH TYR A 46 -6.903 0.042 2.653 1.00 0.00 H new ATOM 668 N ILE A 47 -4.181 -2.992 -2.832 1.00 0.00 N ATOM 669 CA ILE A 47 -2.850 -2.736 -2.303 1.00 0.00 C ATOM 670 C ILE A 47 -1.882 -2.351 -3.434 1.00 0.00 C ATOM 671 O ILE A 47 -0.900 -1.642 -3.213 1.00 0.00 O ATOM 672 CB ILE A 47 -2.324 -3.926 -1.467 1.00 0.00 C ATOM 673 CG1 ILE A 47 -1.477 -3.398 -0.307 1.00 0.00 C ATOM 674 CG2 ILE A 47 -1.545 -4.933 -2.309 1.00 0.00 C ATOM 675 CD1 ILE A 47 -2.286 -2.945 0.887 1.00 0.00 C ATOM 0 H ILE A 47 -4.488 -3.961 -2.748 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.917 -1.888 -1.622 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.184 -4.466 -1.070 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.786 -4.179 0.010 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.873 -2.563 -0.662 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.198 -5.748 -1.673 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.192 -5.332 -3.090 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.687 -4.439 -2.766 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.614 -2.585 1.666 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.958 -2.141 0.587 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.870 -3.782 1.270 1.00 0.00 H new ATOM 679 N ALA A 48 -2.129 -2.880 -4.631 1.00 0.00 N ATOM 680 CA ALA A 48 -1.300 -2.560 -5.786 1.00 0.00 C ATOM 681 C ALA A 48 -1.485 -1.094 -6.159 1.00 0.00 C ATOM 682 O ALA A 48 -0.534 -0.397 -6.517 1.00 0.00 O ATOM 683 CB ALA A 48 -1.628 -3.454 -6.971 1.00 0.00 C ATOM 0 H ALA A 48 -2.893 -3.528 -4.824 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.258 -2.737 -5.520 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.991 -3.188 -7.815 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.455 -4.495 -6.700 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.673 -3.320 -7.249 1.00 0.00 H new ATOM 689 N GLU A 49 -2.726 -0.630 -6.080 1.00 0.00 N ATOM 690 CA GLU A 49 -3.009 0.775 -6.303 1.00 0.00 C ATOM 691 C GLU A 49 -2.247 1.579 -5.253 1.00 0.00 C ATOM 692 O GLU A 49 -1.682 2.637 -5.519 1.00 0.00 O ATOM 693 CB GLU A 49 -4.511 1.049 -6.196 1.00 0.00 C ATOM 694 CG GLU A 49 -4.901 2.457 -6.604 1.00 0.00 C ATOM 695 CD GLU A 49 -4.585 2.756 -8.055 1.00 0.00 C ATOM 696 OE1 GLU A 49 -5.299 2.234 -8.937 1.00 0.00 O ATOM 697 OE2 GLU A 49 -3.623 3.510 -8.310 1.00 0.00 O ATOM 0 H GLU A 49 -3.542 -1.202 -5.865 1.00 0.00 H new ATOM 0 HA GLU A 49 -2.693 1.064 -7.305 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.048 0.336 -6.822 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -4.831 0.875 -5.169 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.968 2.598 -6.433 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.379 3.172 -5.968 1.00 0.00 H new ATOM 704 N LEU A 50 -2.188 0.993 -4.072 1.00 0.00 N ATOM 705 CA LEU A 50 -1.482 1.554 -2.935 1.00 0.00 C ATOM 706 C LEU A 50 0.008 1.718 -3.226 1.00 0.00 C ATOM 707 O LEU A 50 0.533 2.832 -3.214 1.00 0.00 O ATOM 708 CB LEU A 50 -1.662 0.575 -1.763 1.00 0.00 C ATOM 709 CG LEU A 50 -2.464 1.023 -0.533 1.00 0.00 C ATOM 710 CD1 LEU A 50 -3.033 2.415 -0.650 1.00 0.00 C ATOM 711 CD2 LEU A 50 -3.593 0.046 -0.252 1.00 0.00 C ATOM 0 H LEU A 50 -2.637 0.099 -3.872 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.883 2.541 -2.707 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.137 -0.324 -2.156 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.668 0.286 -1.420 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.752 1.037 0.293 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.586 2.660 0.257 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.221 3.130 -0.784 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.704 2.463 -1.508 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.152 0.378 0.623 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.259 0.003 -1.113 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.179 -0.944 -0.064 1.00 0.00 H new ATOM 717 N GLU A 51 0.679 0.602 -3.493 1.00 0.00 N ATOM 718 CA GLU A 51 2.114 0.619 -3.750 1.00 0.00 C ATOM 719 C GLU A 51 2.471 1.651 -4.816 1.00 0.00 C ATOM 720 O GLU A 51 3.565 2.218 -4.797 1.00 0.00 O ATOM 721 CB GLU A 51 2.613 -0.770 -4.163 1.00 0.00 C ATOM 722 CG GLU A 51 1.766 -1.431 -5.228 1.00 0.00 C ATOM 723 CD GLU A 51 2.111 -0.961 -6.628 1.00 0.00 C ATOM 724 OE1 GLU A 51 3.051 -0.149 -6.767 1.00 0.00 O ATOM 725 OE2 GLU A 51 1.444 -1.405 -7.586 1.00 0.00 O ATOM 0 H GLU A 51 0.253 -0.324 -3.537 1.00 0.00 H new ATOM 0 HA GLU A 51 2.612 0.902 -2.822 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.637 -0.685 -4.527 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.640 -1.413 -3.283 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.896 -2.512 -5.170 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.714 -1.225 -5.029 1.00 0.00 H new ATOM 732 N VAL A 52 1.542 1.914 -5.733 1.00 0.00 N ATOM 733 CA VAL A 52 1.786 2.894 -6.786 1.00 0.00 C ATOM 734 C VAL A 52 1.535 4.315 -6.306 1.00 0.00 C ATOM 735 O VAL A 52 2.056 5.276 -6.874 1.00 0.00 O ATOM 736 CB VAL A 52 0.957 2.610 -8.060 1.00 0.00 C ATOM 737 CG1 VAL A 52 -0.516 2.936 -7.863 1.00 0.00 C ATOM 738 CG2 VAL A 52 1.524 3.376 -9.244 1.00 0.00 C ATOM 0 H VAL A 52 0.625 1.468 -5.768 1.00 0.00 H new ATOM 0 HA VAL A 52 2.840 2.798 -7.045 1.00 0.00 H new ATOM 0 HB VAL A 52 1.027 1.542 -8.267 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.062 2.722 -8.782 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.918 2.328 -7.052 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.625 3.991 -7.614 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.929 3.165 -10.133 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.495 4.445 -9.033 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.555 3.068 -9.416 1.00 0.00 H new ATOM 742 N GLN A 53 0.772 4.435 -5.239 1.00 0.00 N ATOM 743 CA GLN A 53 0.468 5.741 -4.665 1.00 0.00 C ATOM 744 C GLN A 53 1.564 6.199 -3.703 1.00 0.00 C ATOM 745 O GLN A 53 1.666 7.382 -3.383 1.00 0.00 O ATOM 746 CB GLN A 53 -0.877 5.710 -3.939 1.00 0.00 C ATOM 747 CG GLN A 53 -2.012 5.170 -4.787 1.00 0.00 C ATOM 748 CD GLN A 53 -3.068 6.217 -5.087 1.00 0.00 C ATOM 749 OE1 GLN A 53 -3.750 6.702 -4.184 1.00 0.00 O ATOM 750 NE2 GLN A 53 -3.207 6.569 -6.360 1.00 0.00 N ATOM 0 H GLN A 53 0.349 3.648 -4.748 1.00 0.00 H new ATOM 0 HA GLN A 53 0.415 6.454 -5.488 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.782 5.098 -3.042 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.127 6.719 -3.612 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.609 4.787 -5.725 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.476 4.329 -4.272 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.619 6.140 -7.075 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.901 7.268 -6.623 1.00 0.00 H new ATOM 757 N THR A 54 2.384 5.254 -3.247 1.00 0.00 N ATOM 758 CA THR A 54 3.474 5.549 -2.316 1.00 0.00 C ATOM 759 C THR A 54 4.198 6.844 -2.684 1.00 0.00 C ATOM 760 O THR A 54 4.182 7.268 -3.839 1.00 0.00 O ATOM 761 CB THR A 54 4.456 4.390 -2.305 1.00 0.00 C ATOM 762 OG1 THR A 54 5.024 4.193 -3.588 1.00 0.00 O ATOM 763 CG2 THR A 54 3.802 3.104 -1.881 1.00 0.00 C ATOM 0 H THR A 54 2.314 4.271 -3.509 1.00 0.00 H new ATOM 0 HA THR A 54 3.045 5.683 -1.323 1.00 0.00 H new ATOM 0 HB THR A 54 5.232 4.654 -1.586 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.583 3.436 -4.028 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.540 2.301 -1.887 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.396 3.216 -0.876 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.995 2.861 -2.573 1.00 0.00 H new ATOM 768 N GLY A 55 4.833 7.464 -1.695 1.00 0.00 N ATOM 769 CA GLY A 55 5.558 8.701 -1.935 1.00 0.00 C ATOM 770 C GLY A 55 4.754 9.704 -2.738 1.00 0.00 C ATOM 771 O GLY A 55 5.295 10.394 -3.604 1.00 0.00 O ATOM 0 H GLY A 55 4.859 7.133 -0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.836 9.146 -0.979 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.485 8.478 -2.464 1.00 0.00 H new ATOM 775 N MET A 56 3.460 9.789 -2.450 1.00 0.00 N ATOM 776 CA MET A 56 2.577 10.714 -3.153 1.00 0.00 C ATOM 777 C MET A 56 3.088 12.147 -3.044 1.00 0.00 C ATOM 778 O MET A 56 3.457 12.606 -1.963 1.00 0.00 O ATOM 779 CB MET A 56 1.158 10.624 -2.588 1.00 0.00 C ATOM 780 CG MET A 56 0.138 11.426 -3.377 1.00 0.00 C ATOM 781 SD MET A 56 0.084 10.959 -5.118 1.00 0.00 S ATOM 782 CE MET A 56 0.347 9.192 -5.004 1.00 0.00 C ATOM 0 H MET A 56 2.998 9.228 -1.734 1.00 0.00 H new ATOM 0 HA MET A 56 2.563 10.432 -4.206 1.00 0.00 H new ATOM 0 HB2 MET A 56 0.849 9.579 -2.568 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.164 10.974 -1.556 1.00 0.00 H new ATOM 0 HG2 MET A 56 -0.849 11.285 -2.936 1.00 0.00 H new ATOM 0 HG3 MET A 56 0.375 12.487 -3.297 1.00 0.00 H new ATOM 0 HE1 MET A 56 -0.036 8.708 -5.903 1.00 0.00 H new ATOM 0 HE2 MET A 56 1.414 8.988 -4.908 1.00 0.00 H new ATOM 0 HE3 MET A 56 -0.177 8.802 -4.131 1.00 0.00 H new ATOM 792 N THR A 57 3.100 12.850 -4.172 1.00 0.00 N ATOM 793 CA THR A 57 3.557 14.235 -4.206 1.00 0.00 C ATOM 794 C THR A 57 2.635 15.088 -5.071 1.00 0.00 C ATOM 795 O THR A 57 2.701 15.041 -6.299 1.00 0.00 O ATOM 796 CB THR A 57 4.989 14.311 -4.738 1.00 0.00 C ATOM 797 OG1 THR A 57 5.761 13.226 -4.253 1.00 0.00 O ATOM 798 CG2 THR A 57 5.704 15.590 -4.359 1.00 0.00 C ATOM 0 H THR A 57 2.798 12.483 -5.075 1.00 0.00 H new ATOM 0 HA THR A 57 3.536 14.624 -3.188 1.00 0.00 H new ATOM 0 HB THR A 57 4.896 14.277 -5.823 1.00 0.00 H new ATOM 0 HG1 THR A 57 6.673 13.291 -4.605 1.00 0.00 H new ATOM 0 HG21 THR A 57 6.714 15.577 -4.769 1.00 0.00 H new ATOM 0 HG22 THR A 57 5.160 16.444 -4.762 1.00 0.00 H new ATOM 0 HG23 THR A 57 5.754 15.671 -3.273 1.00 0.00 H new ATOM 803 N GLN A 58 1.774 15.865 -4.421 1.00 0.00 N ATOM 804 CA GLN A 58 0.832 16.720 -5.132 1.00 0.00 C ATOM 805 C GLN A 58 0.944 18.165 -4.656 1.00 0.00 C ATOM 806 O GLN A 58 1.059 19.079 -5.469 1.00 99.99 O ATOM 807 CB GLN A 58 -0.599 16.216 -4.931 1.00 0.00 C ATOM 808 CG GLN A 58 -0.736 14.702 -5.004 1.00 0.00 C ATOM 809 CD GLN A 58 -1.175 14.221 -6.373 1.00 0.00 C ATOM 810 OE1 GLN A 58 -0.369 13.725 -7.158 1.00 0.00 O ATOM 811 NE2 GLN A 58 -2.463 14.363 -6.663 1.00 0.00 N ATOM 0 H GLN A 58 1.710 15.920 -3.404 1.00 0.00 H new ATOM 0 HA GLN A 58 1.077 16.684 -6.193 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -0.961 16.557 -3.961 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -1.242 16.666 -5.688 1.00 0.00 H new ATOM 0 HG2 GLN A 58 0.219 14.242 -4.751 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -1.458 14.370 -4.258 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -3.096 14.780 -5.981 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -2.819 14.055 -7.568 1.00 0.00 H new TER 818 GLN A 58