USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 489 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 13 SER OG : rot 140:sc= -0.466 USER MOD Set 1.2: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 10 GLN : amide:sc= -0.0882 X(o=0.79,f=0.5) USER MOD Set 2.2: A 18 THR OG1 : rot 180:sc= 0.873 USER MOD Single : A 0 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 0 MET N :NH3+ 142:sc= -0.0216 (180deg=-0.196) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= -0.199 K(o=-0.2,f=-2.8!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.513 X(o=-0.51,f=-0.18) USER MOD Single : A 29 LYS NZ :NH3+ -159:sc= -2.32! (180deg=-3.68!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= 0.198 F(o=-0.99,f=0.2) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 41 HIS : no HD1:sc= -0.359 X(o=-0.36,f=-0.12) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 6.172 -7.133 -9.207 1.00 0.00 N ATOM 2 CA MET A 0 5.140 -8.146 -9.553 1.00 0.00 C ATOM 3 C MET A 0 4.149 -8.335 -8.409 1.00 0.00 C ATOM 4 O MET A 0 3.752 -9.458 -8.097 1.00 0.00 O ATOM 5 CB MET A 0 5.842 -9.468 -9.868 1.00 0.00 C ATOM 6 CG MET A 0 6.571 -9.465 -11.202 1.00 0.00 C ATOM 7 SD MET A 0 5.595 -10.198 -12.529 1.00 0.00 S ATOM 8 CE MET A 0 6.549 -9.707 -13.962 1.00 0.00 C ATOM 0 H1 MET A 0 7.093 -7.432 -9.586 1.00 0.00 H new ATOM 0 H2 MET A 0 5.909 -6.215 -9.619 1.00 0.00 H new ATOM 0 H3 MET A 0 6.236 -7.042 -8.173 1.00 0.00 H new ATOM 0 HA MET A 0 4.577 -7.803 -10.421 1.00 0.00 H new ATOM 0 HB2 MET A 0 6.555 -9.690 -9.074 1.00 0.00 H new ATOM 0 HB3 MET A 0 5.105 -10.271 -9.868 1.00 0.00 H new ATOM 0 HG2 MET A 0 6.828 -8.440 -11.469 1.00 0.00 H new ATOM 0 HG3 MET A 0 7.508 -10.012 -11.101 1.00 0.00 H new ATOM 0 HE1 MET A 0 6.071 -10.087 -14.865 1.00 0.00 H new ATOM 0 HE2 MET A 0 6.601 -8.619 -14.009 1.00 0.00 H new ATOM 0 HE3 MET A 0 7.557 -10.115 -13.886 1.00 0.00 H new ATOM 20 N LYS A 1 3.754 -7.229 -7.786 1.00 0.00 N ATOM 21 CA LYS A 1 2.809 -7.272 -6.676 1.00 0.00 C ATOM 22 C LYS A 1 1.610 -6.368 -6.948 1.00 0.00 C ATOM 23 O LYS A 1 1.744 -5.312 -7.566 1.00 0.00 O ATOM 24 CB LYS A 1 3.499 -6.850 -5.377 1.00 0.00 C ATOM 25 CG LYS A 1 3.874 -8.018 -4.480 1.00 0.00 C ATOM 26 CD LYS A 1 4.873 -8.943 -5.157 1.00 0.00 C ATOM 27 CE LYS A 1 5.933 -9.429 -4.181 1.00 0.00 C ATOM 28 NZ LYS A 1 7.144 -8.563 -4.200 1.00 0.00 N ATOM 0 H LYS A 1 4.074 -6.292 -8.031 1.00 0.00 H new ATOM 0 HA LYS A 1 2.452 -8.297 -6.573 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.399 -6.286 -5.620 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.840 -6.178 -4.827 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.298 -7.642 -3.549 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.977 -8.579 -4.218 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.348 -9.799 -5.582 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.352 -8.420 -5.985 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.517 -9.449 -3.174 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.214 -10.452 -4.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.842 -8.928 -3.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.556 -8.563 -5.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.880 -7.592 -3.937 1.00 0.00 H new ATOM 42 N ALA A 2 0.440 -6.790 -6.482 1.00 0.00 N ATOM 43 CA ALA A 2 -0.783 -6.019 -6.673 1.00 0.00 C ATOM 44 C ALA A 2 -1.760 -6.246 -5.525 1.00 0.00 C ATOM 45 O ALA A 2 -2.219 -7.366 -5.301 1.00 0.00 O ATOM 46 CB ALA A 2 -1.432 -6.381 -8.001 1.00 0.00 C ATOM 0 H ALA A 2 0.312 -7.662 -5.969 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.519 -4.962 -6.686 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.344 -5.798 -8.131 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.742 -6.161 -8.815 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.676 -7.443 -8.009 1.00 0.00 H new ATOM 52 N ALA A 3 -2.072 -5.178 -4.800 1.00 0.00 N ATOM 53 CA ALA A 3 -2.994 -5.262 -3.674 1.00 0.00 C ATOM 54 C ALA A 3 -3.998 -4.115 -3.699 1.00 0.00 C ATOM 55 O ALA A 3 -3.692 -3.020 -4.171 1.00 0.00 O ATOM 56 CB ALA A 3 -2.223 -5.266 -2.362 1.00 0.00 C ATOM 0 H ALA A 3 -1.700 -4.244 -4.972 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.550 -6.196 -3.759 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.923 -5.329 -1.529 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.551 -6.124 -2.337 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.642 -4.348 -2.279 1.00 0.00 H new ATOM 62 N ARG A 4 -5.197 -4.373 -3.187 1.00 0.00 N ATOM 63 CA ARG A 4 -6.246 -3.360 -3.149 1.00 0.00 C ATOM 64 C ARG A 4 -6.529 -2.923 -1.715 1.00 0.00 C ATOM 65 O ARG A 4 -6.705 -3.755 -0.825 1.00 0.00 O ATOM 66 CB ARG A 4 -7.526 -3.895 -3.793 1.00 0.00 C ATOM 67 CG ARG A 4 -8.295 -2.844 -4.577 1.00 0.00 C ATOM 68 CD ARG A 4 -9.682 -3.334 -4.963 1.00 0.00 C ATOM 69 NE ARG A 4 -9.646 -4.663 -5.572 1.00 0.00 N ATOM 70 CZ ARG A 4 -9.792 -5.800 -4.893 1.00 0.00 C ATOM 71 NH1 ARG A 4 -9.977 -5.782 -3.578 1.00 0.00 N ATOM 72 NH2 ARG A 4 -9.752 -6.960 -5.532 1.00 0.00 N ATOM 0 H ARG A 4 -5.466 -5.274 -2.793 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.899 -2.494 -3.712 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.271 -4.719 -4.459 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.172 -4.302 -3.015 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.383 -1.936 -3.980 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.738 -2.581 -5.477 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.317 -3.359 -4.077 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.134 -2.628 -5.660 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.500 -4.723 -6.580 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.008 -4.893 -3.080 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.088 -6.658 -3.067 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.610 -6.981 -6.542 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.864 -7.832 -5.014 1.00 0.00 H new ATOM 86 N LEU A 5 -6.570 -1.612 -1.500 1.00 0.00 N ATOM 87 CA LEU A 5 -6.831 -1.063 -0.174 1.00 0.00 C ATOM 88 C LEU A 5 -8.230 -1.433 0.306 1.00 0.00 C ATOM 89 O LEU A 5 -9.162 -1.542 -0.491 1.00 0.00 O ATOM 90 CB LEU A 5 -6.671 0.458 -0.189 1.00 0.00 C ATOM 91 CG LEU A 5 -6.182 1.071 1.124 1.00 0.00 C ATOM 92 CD1 LEU A 5 -4.663 1.078 1.178 1.00 0.00 C ATOM 93 CD2 LEU A 5 -6.730 2.480 1.289 1.00 0.00 C ATOM 0 H LEU A 5 -6.426 -0.910 -2.226 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.106 -1.492 0.517 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.971 0.727 -0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.631 0.906 -0.446 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.550 0.460 1.948 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.334 1.518 2.120 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.292 0.056 1.106 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.272 1.665 0.347 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.372 2.902 2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.391 3.101 0.460 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.820 2.448 1.297 1.00 0.00 H new ATOM 105 N LYS A 6 -8.369 -1.627 1.614 1.00 0.00 N ATOM 106 CA LYS A 6 -9.654 -1.987 2.203 1.00 0.00 C ATOM 107 C LYS A 6 -10.142 -0.914 3.178 1.00 0.00 C ATOM 108 O LYS A 6 -11.305 -0.919 3.582 1.00 0.00 O ATOM 109 CB LYS A 6 -9.548 -3.336 2.918 1.00 0.00 C ATOM 110 CG LYS A 6 -10.517 -4.380 2.387 1.00 0.00 C ATOM 111 CD LYS A 6 -11.483 -4.848 3.465 1.00 0.00 C ATOM 112 CE LYS A 6 -12.575 -5.733 2.887 1.00 0.00 C ATOM 113 NZ LYS A 6 -13.896 -5.470 3.522 1.00 0.00 N ATOM 0 H LYS A 6 -7.607 -1.541 2.286 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.382 -2.064 1.395 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.530 -3.712 2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.731 -3.190 3.983 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.078 -3.964 1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.958 -5.234 2.003 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.936 -5.397 4.232 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.934 -3.983 3.952 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.648 -5.564 1.813 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.306 -6.780 3.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.614 -6.093 3.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.833 -5.655 4.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.165 -4.477 3.366 1.00 0.00 H new ATOM 127 N PHE A 7 -9.253 0.002 3.554 1.00 0.00 N ATOM 128 CA PHE A 7 -9.607 1.073 4.480 1.00 0.00 C ATOM 129 C PHE A 7 -8.846 2.353 4.150 1.00 0.00 C ATOM 130 O PHE A 7 -7.633 2.329 3.940 1.00 0.00 O ATOM 131 CB PHE A 7 -9.312 0.649 5.920 1.00 0.00 C ATOM 132 CG PHE A 7 -9.775 -0.743 6.242 1.00 0.00 C ATOM 133 CD1 PHE A 7 -11.080 -0.978 6.644 1.00 0.00 C ATOM 134 CD2 PHE A 7 -8.905 -1.816 6.140 1.00 0.00 C ATOM 135 CE1 PHE A 7 -11.508 -2.258 6.939 1.00 0.00 C ATOM 136 CE2 PHE A 7 -9.327 -3.098 6.433 1.00 0.00 C ATOM 137 CZ PHE A 7 -10.630 -3.320 6.833 1.00 0.00 C ATOM 0 H PHE A 7 -8.285 0.024 3.233 1.00 0.00 H new ATOM 0 HA PHE A 7 -10.674 1.269 4.377 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.239 0.716 6.097 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.793 1.350 6.602 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -11.770 -0.151 6.728 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.885 -1.648 5.828 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -12.527 -2.429 7.252 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.639 -3.926 6.349 1.00 0.00 H new ATOM 0 HZ PHE A 7 -10.962 -4.322 7.063 1.00 0.00 H new ATOM 147 N ASP A 8 -9.567 3.469 4.107 1.00 0.00 N ATOM 148 CA ASP A 8 -8.959 4.759 3.804 1.00 0.00 C ATOM 149 C ASP A 8 -7.926 5.132 4.862 1.00 0.00 C ATOM 150 O ASP A 8 -8.258 5.307 6.034 1.00 0.00 O ATOM 151 CB ASP A 8 -10.032 5.845 3.715 1.00 0.00 C ATOM 152 CG ASP A 8 -10.855 5.952 4.984 1.00 0.00 C ATOM 153 OD1 ASP A 8 -11.739 5.095 5.193 1.00 0.00 O ATOM 154 OD2 ASP A 8 -10.615 6.893 5.770 1.00 0.00 O ATOM 0 H ASP A 8 -10.572 3.506 4.278 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.455 4.679 2.841 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.557 6.805 3.511 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.692 5.631 2.874 1.00 0.00 H new ATOM 159 N PHE A 9 -6.671 5.250 4.440 1.00 0.00 N ATOM 160 CA PHE A 9 -5.588 5.600 5.351 1.00 0.00 C ATOM 161 C PHE A 9 -5.162 7.052 5.160 1.00 0.00 C ATOM 162 O PHE A 9 -4.894 7.489 4.040 1.00 0.00 O ATOM 163 CB PHE A 9 -4.391 4.673 5.132 1.00 0.00 C ATOM 164 CG PHE A 9 -3.310 4.834 6.162 1.00 0.00 C ATOM 165 CD1 PHE A 9 -3.608 4.772 7.514 1.00 0.00 C ATOM 166 CD2 PHE A 9 -1.996 5.045 5.778 1.00 0.00 C ATOM 167 CE1 PHE A 9 -2.614 4.919 8.464 1.00 0.00 C ATOM 168 CE2 PHE A 9 -0.998 5.193 6.723 1.00 0.00 C ATOM 169 CZ PHE A 9 -1.308 5.130 8.067 1.00 0.00 C ATOM 0 H PHE A 9 -6.379 5.108 3.473 1.00 0.00 H new ATOM 0 HA PHE A 9 -5.952 5.479 6.371 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.737 3.639 5.139 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.971 4.862 4.144 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.628 4.607 7.829 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.748 5.094 4.728 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.858 4.869 9.515 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.023 5.358 6.411 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.530 5.246 8.807 1.00 0.00 H new ATOM 179 N GLN A 10 -5.100 7.794 6.260 1.00 0.00 N ATOM 180 CA GLN A 10 -4.705 9.197 6.215 1.00 0.00 C ATOM 181 C GLN A 10 -3.207 9.347 6.459 1.00 0.00 C ATOM 182 O GLN A 10 -2.731 9.173 7.581 1.00 0.00 O ATOM 183 CB GLN A 10 -5.488 10.002 7.254 1.00 0.00 C ATOM 184 CG GLN A 10 -5.411 11.506 7.043 1.00 0.00 C ATOM 185 CD GLN A 10 -6.197 11.965 5.830 1.00 0.00 C ATOM 186 OE1 GLN A 10 -5.628 12.470 4.862 1.00 0.00 O ATOM 187 NE2 GLN A 10 -7.513 11.792 5.877 1.00 0.00 N ATOM 0 H GLN A 10 -5.318 7.447 7.194 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.933 9.583 5.221 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.533 9.693 7.229 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.109 9.763 8.248 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.790 12.014 7.930 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.368 11.800 6.928 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.943 11.369 6.700 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.094 12.082 5.090 1.00 0.00 H new ATOM 196 N ALA A 11 -2.470 9.672 5.402 1.00 0.00 N ATOM 197 CA ALA A 11 -1.027 9.845 5.502 1.00 0.00 C ATOM 198 C ALA A 11 -0.679 11.102 6.292 1.00 0.00 C ATOM 199 O ALA A 11 -1.182 12.188 6.004 1.00 0.00 O ATOM 200 CB ALA A 11 -0.405 9.903 4.115 1.00 0.00 C ATOM 0 H ALA A 11 -2.849 9.821 4.467 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.619 8.987 6.036 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.674 10.033 4.205 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.616 8.976 3.583 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.826 10.743 3.562 1.00 0.00 H new ATOM 206 N GLN A 12 0.185 10.947 7.290 1.00 0.00 N ATOM 207 CA GLN A 12 0.600 12.067 8.123 1.00 0.00 C ATOM 208 C GLN A 12 2.004 12.532 7.749 1.00 0.00 C ATOM 209 O GLN A 12 2.320 13.718 7.838 1.00 0.00 O ATOM 210 CB GLN A 12 0.557 11.681 9.604 1.00 0.00 C ATOM 211 CG GLN A 12 0.862 10.215 9.874 1.00 0.00 C ATOM 212 CD GLN A 12 0.828 9.876 11.351 1.00 0.00 C ATOM 213 OE1 GLN A 12 1.868 9.670 11.977 1.00 0.00 O ATOM 214 NE2 GLN A 12 -0.372 9.816 11.917 1.00 0.00 N ATOM 0 H GLN A 12 0.611 10.055 7.541 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.096 12.888 7.951 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.273 12.296 10.149 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.431 11.914 10.000 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.139 9.594 9.345 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.845 9.972 9.472 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.208 9.994 11.360 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.458 9.592 12.908 1.00 0.00 H new ATOM 223 N SER A 13 2.842 11.589 7.332 1.00 0.00 N ATOM 224 CA SER A 13 4.213 11.902 6.946 1.00 0.00 C ATOM 225 C SER A 13 4.298 12.239 5.458 1.00 0.00 C ATOM 226 O SER A 13 3.553 11.689 4.647 1.00 0.00 O ATOM 227 CB SER A 13 5.137 10.726 7.268 1.00 0.00 C ATOM 228 OG SER A 13 6.414 11.179 7.682 1.00 0.00 O ATOM 0 H SER A 13 2.596 10.602 7.253 1.00 0.00 H new ATOM 0 HA SER A 13 4.534 12.774 7.516 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.692 10.115 8.053 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.241 10.090 6.389 1.00 0.00 H new ATOM 0 HG SER A 13 6.734 10.623 8.422 1.00 0.00 H new ATOM 234 N PRO A 14 5.212 13.150 5.079 1.00 0.00 N ATOM 235 CA PRO A 14 5.388 13.555 3.680 1.00 0.00 C ATOM 236 C PRO A 14 5.659 12.367 2.764 1.00 0.00 C ATOM 237 O PRO A 14 5.334 12.399 1.577 1.00 0.00 O ATOM 238 CB PRO A 14 6.607 14.482 3.723 1.00 0.00 C ATOM 239 CG PRO A 14 6.664 14.976 5.127 1.00 0.00 C ATOM 240 CD PRO A 14 6.142 13.855 5.980 1.00 0.00 C ATOM 0 HA PRO A 14 4.491 14.028 3.280 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.519 13.948 3.455 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.501 15.307 3.018 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.684 15.238 5.408 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.059 15.874 5.250 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.945 13.201 6.321 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.635 14.229 6.870 1.00 0.00 H new ATOM 248 N LYS A 15 6.255 11.319 3.323 1.00 0.00 N ATOM 249 CA LYS A 15 6.570 10.119 2.557 1.00 0.00 C ATOM 250 C LYS A 15 5.342 9.227 2.410 1.00 0.00 C ATOM 251 O LYS A 15 5.209 8.492 1.431 1.00 0.00 O ATOM 252 CB LYS A 15 7.703 9.342 3.229 1.00 0.00 C ATOM 253 CG LYS A 15 7.431 9.013 4.690 1.00 0.00 C ATOM 254 CD LYS A 15 8.500 9.589 5.608 1.00 0.00 C ATOM 255 CE LYS A 15 9.086 8.524 6.521 1.00 0.00 C ATOM 256 NZ LYS A 15 8.189 8.224 7.671 1.00 0.00 N ATOM 0 H LYS A 15 6.530 11.277 4.304 1.00 0.00 H new ATOM 0 HA LYS A 15 6.891 10.428 1.562 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.872 8.415 2.681 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.622 9.924 3.161 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.456 9.407 4.976 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.387 7.931 4.817 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.295 10.033 5.008 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.070 10.389 6.210 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.261 7.612 5.950 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.054 8.858 6.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.624 7.493 8.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.042 9.088 8.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.273 7.881 7.317 1.00 0.00 H new ATOM 270 N GLU A 16 4.445 9.295 3.389 1.00 0.00 N ATOM 271 CA GLU A 16 3.228 8.494 3.369 1.00 0.00 C ATOM 272 C GLU A 16 2.256 9.009 2.312 1.00 0.00 C ATOM 273 O GLU A 16 2.344 10.159 1.882 1.00 0.00 O ATOM 274 CB GLU A 16 2.564 8.512 4.746 1.00 0.00 C ATOM 275 CG GLU A 16 3.189 7.542 5.735 1.00 0.00 C ATOM 276 CD GLU A 16 2.168 6.623 6.378 1.00 0.00 C ATOM 277 OE1 GLU A 16 1.288 7.130 7.105 1.00 0.00 O ATOM 278 OE2 GLU A 16 2.249 5.397 6.155 1.00 0.00 O ATOM 0 H GLU A 16 4.539 9.898 4.207 1.00 0.00 H new ATOM 0 HA GLU A 16 3.497 7.469 3.116 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.621 9.521 5.154 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.507 8.272 4.634 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.941 6.941 5.223 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.706 8.105 6.512 1.00 0.00 H new ATOM 285 N LEU A 17 1.331 8.150 1.897 1.00 0.00 N ATOM 286 CA LEU A 17 0.344 8.520 0.889 1.00 0.00 C ATOM 287 C LEU A 17 -1.065 8.150 1.341 1.00 0.00 C ATOM 288 O LEU A 17 -1.295 7.059 1.864 1.00 0.00 O ATOM 289 CB LEU A 17 0.660 7.833 -0.441 1.00 0.00 C ATOM 290 CG LEU A 17 -0.266 8.208 -1.599 1.00 0.00 C ATOM 291 CD1 LEU A 17 0.489 8.172 -2.919 1.00 0.00 C ATOM 292 CD2 LEU A 17 -1.466 7.274 -1.644 1.00 0.00 C ATOM 0 H LEU A 17 1.244 7.194 2.242 1.00 0.00 H new ATOM 0 HA LEU A 17 0.390 9.601 0.754 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.685 8.074 -0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.615 6.754 -0.295 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.626 9.224 -1.438 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.186 8.441 -3.732 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.316 8.881 -2.884 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.878 7.168 -3.088 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.115 7.555 -2.474 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.124 6.248 -1.782 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.021 7.349 -0.709 1.00 0.00 H new ATOM 304 N THR A 18 -2.006 9.066 1.134 1.00 0.00 N ATOM 305 CA THR A 18 -3.395 8.837 1.518 1.00 0.00 C ATOM 306 C THR A 18 -4.204 8.308 0.338 1.00 0.00 C ATOM 307 O THR A 18 -4.195 8.893 -0.745 1.00 0.00 O ATOM 308 CB THR A 18 -4.021 10.131 2.040 1.00 0.00 C ATOM 309 OG1 THR A 18 -3.274 10.646 3.128 1.00 0.00 O ATOM 310 CG2 THR A 18 -5.451 9.959 2.506 1.00 0.00 C ATOM 0 H THR A 18 -1.832 9.974 0.703 1.00 0.00 H new ATOM 0 HA THR A 18 -3.409 8.089 2.311 1.00 0.00 H new ATOM 0 HB THR A 18 -4.012 10.818 1.194 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.689 11.475 3.447 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.835 10.915 2.864 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.065 9.609 1.676 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.485 9.229 3.315 1.00 0.00 H new ATOM 318 N LEU A 19 -4.901 7.198 0.554 1.00 0.00 N ATOM 319 CA LEU A 19 -5.714 6.593 -0.494 1.00 0.00 C ATOM 320 C LEU A 19 -6.962 5.938 0.090 1.00 0.00 C ATOM 321 O LEU A 19 -6.933 5.397 1.195 1.00 0.00 O ATOM 322 CB LEU A 19 -4.897 5.558 -1.270 1.00 0.00 C ATOM 323 CG LEU A 19 -4.352 4.400 -0.432 1.00 0.00 C ATOM 324 CD1 LEU A 19 -4.001 3.218 -1.322 1.00 0.00 C ATOM 325 CD2 LEU A 19 -3.137 4.846 0.368 1.00 0.00 C ATOM 0 H LEU A 19 -4.919 6.700 1.444 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.027 7.384 -1.175 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.520 5.149 -2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.059 6.065 -1.750 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.127 4.086 0.267 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.615 2.403 -0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.893 2.883 -1.851 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.243 3.519 -2.045 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.763 4.009 0.958 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.358 5.187 -0.314 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.419 5.662 1.033 1.00 0.00 H new ATOM 337 N GLN A 20 -8.057 5.993 -0.661 1.00 0.00 N ATOM 338 CA GLN A 20 -9.318 5.407 -0.222 1.00 0.00 C ATOM 339 C GLN A 20 -9.441 3.963 -0.699 1.00 0.00 C ATOM 340 O GLN A 20 -8.698 3.523 -1.576 1.00 0.00 O ATOM 341 CB GLN A 20 -10.497 6.231 -0.743 1.00 0.00 C ATOM 342 CG GLN A 20 -11.818 5.898 -0.068 1.00 0.00 C ATOM 343 CD GLN A 20 -12.726 7.106 0.060 1.00 0.00 C ATOM 344 OE1 GLN A 20 -12.306 8.240 -0.167 1.00 0.00 O ATOM 345 NE2 GLN A 20 -13.981 6.867 0.425 1.00 0.00 N ATOM 0 H GLN A 20 -8.096 6.438 -1.578 1.00 0.00 H new ATOM 0 HA GLN A 20 -9.333 5.414 0.868 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.282 7.290 -0.599 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.596 6.069 -1.816 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.329 5.123 -0.639 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.623 5.488 0.923 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -14.287 5.910 0.603 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -14.639 7.640 0.527 1.00 0.00 H new ATOM 354 N LYS A 21 -10.385 3.230 -0.114 1.00 0.00 N ATOM 355 CA LYS A 21 -10.607 1.833 -0.478 1.00 0.00 C ATOM 356 C LYS A 21 -10.772 1.675 -1.986 1.00 0.00 C ATOM 357 O LYS A 21 -11.215 2.596 -2.672 1.00 0.00 O ATOM 358 CB LYS A 21 -11.844 1.288 0.238 1.00 0.00 C ATOM 359 CG LYS A 21 -11.785 1.430 1.749 1.00 0.00 C ATOM 360 CD LYS A 21 -12.542 2.660 2.225 1.00 0.00 C ATOM 361 CE LYS A 21 -13.814 2.281 2.966 1.00 0.00 C ATOM 362 NZ LYS A 21 -13.582 2.131 4.429 1.00 0.00 N ATOM 0 H LYS A 21 -11.008 3.580 0.614 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.731 1.264 -0.167 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.727 1.809 -0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.965 0.235 -0.015 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.206 0.540 2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.745 1.496 2.069 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.902 3.252 2.879 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.792 3.288 1.370 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.574 3.043 2.796 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.204 1.346 2.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.474 1.872 4.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.876 1.386 4.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.234 3.030 4.819 1.00 0.00 H new ATOM 376 N GLY A 22 -10.412 0.502 -2.494 1.00 0.00 N ATOM 377 CA GLY A 22 -10.527 0.242 -3.917 1.00 0.00 C ATOM 378 C GLY A 22 -9.277 0.626 -4.688 1.00 0.00 C ATOM 379 O GLY A 22 -9.118 0.245 -5.848 1.00 0.00 O ATOM 0 H GLY A 22 -10.042 -0.274 -1.945 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.733 -0.817 -4.073 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.378 0.795 -4.315 1.00 0.00 H new ATOM 383 N ASP A 23 -8.389 1.382 -4.048 1.00 0.00 N ATOM 384 CA ASP A 23 -7.152 1.813 -4.688 1.00 0.00 C ATOM 385 C ASP A 23 -6.122 0.689 -4.695 1.00 0.00 C ATOM 386 O ASP A 23 -5.874 0.054 -3.670 1.00 0.00 O ATOM 387 CB ASP A 23 -6.583 3.038 -3.971 1.00 0.00 C ATOM 388 CG ASP A 23 -5.674 3.860 -4.864 1.00 0.00 C ATOM 389 OD1 ASP A 23 -4.471 3.535 -4.947 1.00 0.00 O ATOM 390 OD2 ASP A 23 -6.165 4.830 -5.480 1.00 0.00 O ATOM 0 H ASP A 23 -8.504 1.708 -3.088 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.380 2.078 -5.720 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.404 3.663 -3.619 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.028 2.715 -3.091 1.00 0.00 H new ATOM 395 N ILE A 24 -5.524 0.448 -5.857 1.00 0.00 N ATOM 396 CA ILE A 24 -4.520 -0.599 -5.997 1.00 0.00 C ATOM 397 C ILE A 24 -3.152 -0.007 -6.321 1.00 0.00 C ATOM 398 O ILE A 24 -3.032 0.875 -7.171 1.00 0.00 O ATOM 399 CB ILE A 24 -4.910 -1.610 -7.096 1.00 0.00 C ATOM 400 CG1 ILE A 24 -3.897 -2.758 -7.153 1.00 0.00 C ATOM 401 CG2 ILE A 24 -5.016 -0.915 -8.448 1.00 0.00 C ATOM 402 CD1 ILE A 24 -4.533 -4.128 -7.058 1.00 0.00 C ATOM 0 H ILE A 24 -5.718 0.964 -6.715 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.468 -1.120 -5.041 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.886 -2.028 -6.850 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.335 -2.691 -8.085 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.181 -2.641 -6.340 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.292 -1.643 -9.211 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.777 -0.136 -8.398 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.055 -0.468 -8.704 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.758 -4.893 -7.105 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.072 -4.214 -6.114 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.228 -4.265 -7.886 1.00 0.00 H new ATOM 414 N VAL A 25 -2.124 -0.496 -5.635 1.00 0.00 N ATOM 415 CA VAL A 25 -0.765 -0.013 -5.849 1.00 0.00 C ATOM 416 C VAL A 25 0.230 -1.168 -5.895 1.00 0.00 C ATOM 417 O VAL A 25 -0.027 -2.244 -5.356 1.00 0.00 O ATOM 418 CB VAL A 25 -0.341 0.973 -4.743 1.00 0.00 C ATOM 419 CG1 VAL A 25 -1.209 2.221 -4.780 1.00 0.00 C ATOM 420 CG2 VAL A 25 -0.412 0.307 -3.377 1.00 0.00 C ATOM 0 H VAL A 25 -2.206 -1.226 -4.927 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.760 0.503 -6.809 1.00 0.00 H new ATOM 0 HB VAL A 25 0.692 1.270 -4.923 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.895 2.906 -3.992 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.103 2.709 -5.749 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.252 1.944 -4.626 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.109 1.019 -2.609 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.434 -0.021 -3.185 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.256 -0.554 -3.357 1.00 0.00 H new ATOM 430 N TYR A 26 1.369 -0.935 -6.540 1.00 0.00 N ATOM 431 CA TYR A 26 2.405 -1.956 -6.655 1.00 0.00 C ATOM 432 C TYR A 26 3.237 -2.028 -5.379 1.00 0.00 C ATOM 433 O TYR A 26 3.818 -1.031 -4.949 1.00 0.00 O ATOM 434 CB TYR A 26 3.310 -1.661 -7.851 1.00 0.00 C ATOM 435 CG TYR A 26 2.584 -1.670 -9.177 1.00 0.00 C ATOM 436 CD1 TYR A 26 2.383 -2.856 -9.872 1.00 0.00 C ATOM 437 CD2 TYR A 26 2.100 -0.493 -9.734 1.00 0.00 C ATOM 438 CE1 TYR A 26 1.720 -2.869 -11.085 1.00 0.00 C ATOM 439 CE2 TYR A 26 1.435 -0.498 -10.945 1.00 0.00 C ATOM 440 CZ TYR A 26 1.248 -1.688 -11.617 1.00 0.00 C ATOM 441 OH TYR A 26 0.586 -1.696 -12.823 1.00 0.00 O ATOM 0 H TYR A 26 1.598 -0.049 -6.991 1.00 0.00 H new ATOM 0 HA TYR A 26 1.918 -2.919 -6.807 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.779 -0.687 -7.710 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.111 -2.399 -7.880 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.751 -3.783 -9.458 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.246 0.441 -9.212 1.00 0.00 H new ATOM 0 HE1 TYR A 26 1.573 -3.799 -11.613 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.063 0.426 -11.364 1.00 0.00 H new ATOM 0 HH TYR A 26 0.318 -0.782 -13.055 1.00 0.00 H new ATOM 451 N ILE A 27 3.287 -3.211 -4.778 1.00 0.00 N ATOM 452 CA ILE A 27 4.046 -3.410 -3.549 1.00 0.00 C ATOM 453 C ILE A 27 5.528 -3.624 -3.841 1.00 0.00 C ATOM 454 O ILE A 27 5.890 -4.329 -4.782 1.00 0.00 O ATOM 455 CB ILE A 27 3.514 -4.613 -2.743 1.00 0.00 C ATOM 456 CG1 ILE A 27 1.983 -4.659 -2.784 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.007 -4.545 -1.305 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.325 -3.325 -2.497 1.00 0.00 C ATOM 0 H ILE A 27 2.812 -4.046 -5.121 1.00 0.00 H new ATOM 0 HA ILE A 27 3.923 -2.503 -2.957 1.00 0.00 H new ATOM 0 HB ILE A 27 3.894 -5.527 -3.199 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.665 -5.007 -3.767 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.631 -5.391 -2.058 1.00 0.00 H new ATOM 0 HG21 ILE A 27 3.624 -5.400 -0.748 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.097 -4.563 -1.293 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.654 -3.623 -0.843 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.242 -3.436 -2.544 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.612 -2.984 -1.502 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.647 -2.594 -3.238 1.00 0.00 H new ATOM 470 N HIS A 28 6.380 -3.012 -3.024 1.00 0.00 N ATOM 471 CA HIS A 28 7.824 -3.137 -3.193 1.00 0.00 C ATOM 472 C HIS A 28 8.400 -4.138 -2.195 1.00 0.00 C ATOM 473 O HIS A 28 9.208 -4.993 -2.556 1.00 0.00 O ATOM 474 CB HIS A 28 8.500 -1.775 -3.026 1.00 0.00 C ATOM 475 CG HIS A 28 9.453 -1.442 -4.132 1.00 0.00 C ATOM 476 ND1 HIS A 28 10.508 -0.566 -3.980 1.00 0.00 N ATOM 477 CD2 HIS A 28 9.505 -1.872 -5.415 1.00 0.00 C ATOM 478 CE1 HIS A 28 11.166 -0.472 -5.122 1.00 0.00 C ATOM 479 NE2 HIS A 28 10.579 -1.254 -6.007 1.00 0.00 N ATOM 0 H HIS A 28 6.096 -2.425 -2.239 1.00 0.00 H new ATOM 0 HA HIS A 28 8.019 -3.504 -4.201 1.00 0.00 H new ATOM 0 HB2 HIS A 28 7.734 -1.002 -2.972 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.037 -1.758 -2.077 1.00 0.00 H new ATOM 0 HD2 HIS A 28 8.828 -2.570 -5.885 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.037 0.141 -5.300 1.00 0.00 H new ATOM 0 HE2 HIS A 28 10.875 -1.380 -6.975 1.00 0.00 H new ATOM 488 N LYS A 29 7.972 -4.031 -0.940 1.00 0.00 N ATOM 489 CA LYS A 29 8.441 -4.935 0.104 1.00 0.00 C ATOM 490 C LYS A 29 7.449 -4.973 1.259 1.00 0.00 C ATOM 491 O LYS A 29 6.826 -3.964 1.588 1.00 0.00 O ATOM 492 CB LYS A 29 9.828 -4.520 0.606 1.00 0.00 C ATOM 493 CG LYS A 29 9.997 -3.021 0.795 1.00 0.00 C ATOM 494 CD LYS A 29 9.916 -2.628 2.262 1.00 0.00 C ATOM 495 CE LYS A 29 8.605 -1.927 2.579 1.00 0.00 C ATOM 496 NZ LYS A 29 8.797 -0.793 3.524 1.00 0.00 N ATOM 0 H LYS A 29 7.303 -3.329 -0.623 1.00 0.00 H new ATOM 0 HA LYS A 29 8.519 -5.935 -0.323 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.023 -5.019 1.555 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.579 -4.873 -0.101 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.958 -2.709 0.387 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.226 -2.494 0.234 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.014 -3.518 2.884 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.750 -1.972 2.511 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.158 -1.559 1.656 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.905 -2.643 3.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.893 -0.571 3.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.500 -1.056 4.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.132 0.042 3.001 1.00 0.00 H new ATOM 510 N GLU A 30 7.293 -6.147 1.861 1.00 0.00 N ATOM 511 CA GLU A 30 6.360 -6.315 2.966 1.00 0.00 C ATOM 512 C GLU A 30 7.060 -6.307 4.308 1.00 0.00 C ATOM 513 O GLU A 30 7.634 -7.309 4.733 1.00 0.00 O ATOM 514 CB GLU A 30 5.568 -7.613 2.800 1.00 0.00 C ATOM 515 CG GLU A 30 4.766 -7.674 1.510 1.00 0.00 C ATOM 516 CD GLU A 30 4.509 -9.096 1.050 1.00 0.00 C ATOM 517 OE1 GLU A 30 4.268 -9.965 1.915 1.00 0.00 O ATOM 518 OE2 GLU A 30 4.547 -9.340 -0.174 1.00 0.00 O ATOM 0 H GLU A 30 7.800 -6.994 1.602 1.00 0.00 H new ATOM 0 HA GLU A 30 5.677 -5.466 2.944 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.258 -8.456 2.830 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.890 -7.726 3.646 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.813 -7.165 1.655 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.300 -7.134 0.728 1.00 0.00 H new ATOM 525 N VAL A 31 6.971 -5.174 4.993 1.00 0.00 N ATOM 526 CA VAL A 31 7.558 -5.051 6.310 1.00 0.00 C ATOM 527 C VAL A 31 6.594 -5.615 7.332 1.00 0.00 C ATOM 528 O VAL A 31 5.617 -4.971 7.715 1.00 0.00 O ATOM 529 CB VAL A 31 7.894 -3.601 6.694 1.00 0.00 C ATOM 530 CG1 VAL A 31 9.103 -3.564 7.615 1.00 0.00 C ATOM 531 CG2 VAL A 31 8.134 -2.743 5.461 1.00 0.00 C ATOM 0 H VAL A 31 6.500 -4.335 4.656 1.00 0.00 H new ATOM 0 HA VAL A 31 8.497 -5.605 6.293 1.00 0.00 H new ATOM 0 HB VAL A 31 7.037 -3.187 7.225 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.329 -2.531 7.878 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.888 -4.130 8.521 1.00 0.00 H new ATOM 0 HG13 VAL A 31 9.961 -4.005 7.107 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.369 -1.724 5.767 1.00 0.00 H new ATOM 0 HG22 VAL A 31 8.968 -3.152 4.890 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.237 -2.738 4.841 1.00 0.00 H new ATOM 541 N ASP A 32 6.869 -6.829 7.747 1.00 0.00 N ATOM 542 CA ASP A 32 6.026 -7.525 8.710 1.00 0.00 C ATOM 543 C ASP A 32 5.968 -6.774 10.038 1.00 0.00 C ATOM 544 O ASP A 32 5.095 -7.036 10.865 1.00 0.00 O ATOM 545 CB ASP A 32 6.546 -8.946 8.938 1.00 0.00 C ATOM 546 CG ASP A 32 5.808 -9.973 8.102 1.00 0.00 C ATOM 547 OD1 ASP A 32 4.587 -9.807 7.899 1.00 0.00 O ATOM 548 OD2 ASP A 32 6.451 -10.944 7.650 1.00 0.00 O ATOM 0 H ASP A 32 7.677 -7.366 7.433 1.00 0.00 H new ATOM 0 HA ASP A 32 5.017 -7.572 8.300 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.609 -8.984 8.700 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.447 -9.201 9.993 1.00 0.00 H new ATOM 553 N LYS A 33 6.881 -5.826 10.235 1.00 0.00 N ATOM 554 CA LYS A 33 6.895 -5.036 11.458 1.00 0.00 C ATOM 555 C LYS A 33 5.569 -4.297 11.614 1.00 0.00 C ATOM 556 O LYS A 33 4.910 -4.394 12.649 1.00 0.00 O ATOM 557 CB LYS A 33 8.054 -4.038 11.438 1.00 0.00 C ATOM 558 CG LYS A 33 9.407 -4.671 11.720 1.00 0.00 C ATOM 559 CD LYS A 33 10.547 -3.761 11.291 1.00 0.00 C ATOM 560 CE LYS A 33 10.572 -2.479 12.106 1.00 0.00 C ATOM 561 NZ LYS A 33 10.932 -1.298 11.273 1.00 0.00 N ATOM 0 H LYS A 33 7.615 -5.589 9.567 1.00 0.00 H new ATOM 0 HA LYS A 33 7.031 -5.707 12.306 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.086 -3.551 10.463 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.865 -3.260 12.177 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.494 -4.888 12.785 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.482 -5.623 11.194 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.496 -4.285 11.406 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.443 -3.519 10.233 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.594 -2.318 12.560 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.289 -2.581 12.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.938 -0.444 11.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.876 -1.439 10.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.234 -1.185 10.511 1.00 0.00 H new ATOM 575 N ASN A 34 5.178 -3.570 10.565 1.00 0.00 N ATOM 576 CA ASN A 34 3.918 -2.822 10.569 1.00 0.00 C ATOM 577 C ASN A 34 3.829 -1.841 9.394 1.00 0.00 C ATOM 578 O ASN A 34 3.155 -0.816 9.492 1.00 0.00 O ATOM 579 CB ASN A 34 3.752 -2.057 11.889 1.00 0.00 C ATOM 580 CG ASN A 34 2.606 -2.592 12.726 1.00 0.00 C ATOM 581 OD1 ASN A 34 1.725 -1.700 13.163 1.00 0.00 O flip ATOM 582 ND2 ASN A 34 2.514 -3.794 12.977 1.00 0.00 N flip ATOM 0 H ASN A 34 5.715 -3.483 9.702 1.00 0.00 H new ATOM 0 HA ASN A 34 3.114 -3.550 10.463 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.677 -2.120 12.462 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.581 -1.002 11.675 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.214 -4.444 12.620 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.738 -4.139 13.541 1.00 0.00 H new ATOM 589 N TRP A 35 4.504 -2.148 8.286 1.00 0.00 N ATOM 590 CA TRP A 35 4.476 -1.271 7.120 1.00 0.00 C ATOM 591 C TRP A 35 4.868 -2.018 5.844 1.00 0.00 C ATOM 592 O TRP A 35 5.275 -3.179 5.889 1.00 0.00 O ATOM 593 CB TRP A 35 5.415 -0.086 7.343 1.00 0.00 C ATOM 594 CG TRP A 35 4.711 1.237 7.359 1.00 0.00 C ATOM 595 CD1 TRP A 35 3.925 1.761 6.373 1.00 0.00 C ATOM 596 CD2 TRP A 35 4.727 2.205 8.415 1.00 0.00 C ATOM 597 NE1 TRP A 35 3.451 2.994 6.751 1.00 0.00 N ATOM 598 CE2 TRP A 35 3.929 3.288 8.001 1.00 0.00 C ATOM 599 CE3 TRP A 35 5.337 2.260 9.672 1.00 0.00 C ATOM 600 CZ2 TRP A 35 3.727 4.413 8.797 1.00 0.00 C ATOM 601 CZ3 TRP A 35 5.136 3.377 10.461 1.00 0.00 C ATOM 602 CH2 TRP A 35 4.336 4.439 10.022 1.00 0.00 C ATOM 0 H TRP A 35 5.071 -2.989 8.173 1.00 0.00 H new ATOM 0 HA TRP A 35 3.455 -0.911 6.993 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.940 -0.221 8.289 1.00 0.00 H new ATOM 0 HB3 TRP A 35 6.170 -0.078 6.557 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.707 1.277 5.433 1.00 0.00 H new ATOM 0 HE1 TRP A 35 2.843 3.593 6.192 1.00 0.00 H new ATOM 0 HE3 TRP A 35 5.954 1.445 10.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 3.112 5.234 8.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 5.604 3.432 11.433 1.00 0.00 H new ATOM 0 HH2 TRP A 35 4.197 5.296 10.664 1.00 0.00 H new ATOM 613 N LEU A 36 4.746 -1.332 4.708 1.00 0.00 N ATOM 614 CA LEU A 36 5.088 -1.903 3.411 1.00 0.00 C ATOM 615 C LEU A 36 5.303 -0.785 2.389 1.00 0.00 C ATOM 616 O LEU A 36 4.901 0.356 2.620 1.00 0.00 O ATOM 617 CB LEU A 36 3.976 -2.840 2.939 1.00 0.00 C ATOM 618 CG LEU A 36 2.761 -2.135 2.335 1.00 0.00 C ATOM 619 CD1 LEU A 36 2.820 -2.186 0.820 1.00 0.00 C ATOM 620 CD2 LEU A 36 1.464 -2.746 2.850 1.00 0.00 C ATOM 0 H LEU A 36 4.409 -0.370 4.663 1.00 0.00 H new ATOM 0 HA LEU A 36 6.011 -2.475 3.509 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.387 -3.525 2.198 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.646 -3.445 3.784 1.00 0.00 H new ATOM 0 HG LEU A 36 2.782 -1.090 2.645 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.948 -1.680 0.405 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.727 -1.690 0.474 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.827 -3.225 0.491 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.615 -2.227 2.405 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.426 -3.801 2.579 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.421 -2.648 3.935 1.00 0.00 H new ATOM 632 N GLU A 37 5.930 -1.109 1.263 1.00 0.00 N ATOM 633 CA GLU A 37 6.181 -0.112 0.224 1.00 0.00 C ATOM 634 C GLU A 37 5.164 -0.227 -0.905 1.00 0.00 C ATOM 635 O GLU A 37 4.874 -1.323 -1.383 1.00 0.00 O ATOM 636 CB GLU A 37 7.595 -0.263 -0.338 1.00 0.00 C ATOM 637 CG GLU A 37 8.643 0.525 0.433 1.00 0.00 C ATOM 638 CD GLU A 37 9.166 1.717 -0.344 1.00 0.00 C ATOM 639 OE1 GLU A 37 8.474 2.164 -1.282 1.00 0.00 O ATOM 640 OE2 GLU A 37 10.268 2.204 -0.014 1.00 0.00 O ATOM 0 H GLU A 37 6.272 -2.045 1.046 1.00 0.00 H new ATOM 0 HA GLU A 37 6.083 0.873 0.681 1.00 0.00 H new ATOM 0 HB2 GLU A 37 7.869 -1.318 -0.332 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.600 0.062 -1.378 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.214 0.870 1.374 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.475 -0.133 0.684 1.00 0.00 H new ATOM 647 N GLY A 38 4.628 0.913 -1.327 1.00 0.00 N ATOM 648 CA GLY A 38 3.651 0.923 -2.399 1.00 0.00 C ATOM 649 C GLY A 38 3.891 2.047 -3.387 1.00 0.00 C ATOM 650 O GLY A 38 3.949 3.214 -3.006 1.00 0.00 O ATOM 0 H GLY A 38 4.853 1.831 -0.945 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.682 -0.032 -2.924 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.652 1.022 -1.976 1.00 0.00 H new ATOM 654 N GLU A 39 4.034 1.695 -4.659 1.00 0.00 N ATOM 655 CA GLU A 39 4.272 2.685 -5.702 1.00 0.00 C ATOM 656 C GLU A 39 3.231 2.565 -6.811 1.00 0.00 C ATOM 657 O GLU A 39 2.774 1.468 -7.131 1.00 0.00 O ATOM 658 CB GLU A 39 5.680 2.513 -6.279 1.00 0.00 C ATOM 659 CG GLU A 39 6.493 3.796 -6.291 1.00 0.00 C ATOM 660 CD GLU A 39 7.973 3.547 -6.503 1.00 0.00 C ATOM 661 OE1 GLU A 39 8.449 2.452 -6.137 1.00 0.00 O ATOM 662 OE2 GLU A 39 8.656 4.447 -7.036 1.00 0.00 O ATOM 0 H GLU A 39 3.989 0.732 -4.993 1.00 0.00 H new ATOM 0 HA GLU A 39 4.188 3.678 -5.259 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.213 1.761 -5.697 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.602 2.132 -7.297 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.122 4.450 -7.080 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.348 4.322 -5.347 1.00 0.00 H new ATOM 669 N HIS A 40 2.857 3.700 -7.394 1.00 0.00 N ATOM 670 CA HIS A 40 1.868 3.718 -8.465 1.00 0.00 C ATOM 671 C HIS A 40 2.126 4.869 -9.433 1.00 0.00 C ATOM 672 O HIS A 40 2.186 6.031 -9.031 1.00 0.00 O ATOM 673 CB HIS A 40 0.458 3.835 -7.883 1.00 0.00 C ATOM 674 CG HIS A 40 -0.625 3.732 -8.911 1.00 0.00 C ATOM 675 ND1 HIS A 40 -0.597 2.819 -9.944 1.00 0.00 N ATOM 676 CD2 HIS A 40 -1.773 4.434 -9.063 1.00 0.00 C ATOM 677 CE1 HIS A 40 -1.681 2.964 -10.687 1.00 0.00 C ATOM 678 NE2 HIS A 40 -2.410 3.937 -10.173 1.00 0.00 N ATOM 0 H HIS A 40 3.224 4.618 -7.143 1.00 0.00 H new ATOM 0 HA HIS A 40 1.953 2.781 -9.015 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.316 3.053 -7.138 1.00 0.00 H new ATOM 0 HB3 HIS A 40 0.366 4.789 -7.365 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -2.122 5.236 -8.429 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -1.928 2.385 -11.565 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.302 4.266 -10.541 1.00 0.00 H new ATOM 687 N HIS A 41 2.276 4.536 -10.711 1.00 0.00 N ATOM 688 CA HIS A 41 2.525 5.539 -11.742 1.00 0.00 C ATOM 689 C HIS A 41 3.757 6.375 -11.410 1.00 0.00 C ATOM 690 O HIS A 41 3.785 7.582 -11.654 1.00 0.00 O ATOM 691 CB HIS A 41 1.305 6.447 -11.903 1.00 0.00 C ATOM 692 CG HIS A 41 1.040 6.848 -13.321 1.00 0.00 C ATOM 693 ND1 HIS A 41 -0.060 7.588 -13.702 1.00 0.00 N ATOM 694 CD2 HIS A 41 1.741 6.609 -14.455 1.00 0.00 C ATOM 695 CE1 HIS A 41 -0.025 7.785 -15.008 1.00 0.00 C ATOM 696 NE2 HIS A 41 1.057 7.202 -15.488 1.00 0.00 N ATOM 0 H HIS A 41 2.229 3.578 -11.058 1.00 0.00 H new ATOM 0 HA HIS A 41 2.709 5.017 -12.681 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.427 5.935 -11.509 1.00 0.00 H new ATOM 0 HB3 HIS A 41 1.448 7.344 -11.301 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.665 6.056 -14.533 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -0.757 8.330 -15.585 1.00 0.00 H new ATOM 0 HE2 HIS A 41 1.340 7.193 -16.468 1.00 0.00 H new ATOM 705 N GLY A 42 4.775 5.727 -10.854 1.00 0.00 N ATOM 706 CA GLY A 42 5.996 6.427 -10.500 1.00 0.00 C ATOM 707 C GLY A 42 5.882 7.197 -9.196 1.00 0.00 C ATOM 708 O GLY A 42 6.844 7.830 -8.760 1.00 0.00 O ATOM 0 H GLY A 42 4.776 4.729 -10.642 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.811 5.707 -10.421 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.258 7.118 -11.302 1.00 0.00 H new ATOM 712 N ARG A 43 4.709 7.145 -8.569 1.00 0.00 N ATOM 713 CA ARG A 43 4.486 7.845 -7.309 1.00 0.00 C ATOM 714 C ARG A 43 4.766 6.928 -6.124 1.00 0.00 C ATOM 715 O ARG A 43 4.540 5.720 -6.194 1.00 0.00 O ATOM 716 CB ARG A 43 3.051 8.368 -7.238 1.00 0.00 C ATOM 717 CG ARG A 43 2.910 9.648 -6.431 1.00 0.00 C ATOM 718 CD ARG A 43 2.677 9.356 -4.958 1.00 0.00 C ATOM 719 NE ARG A 43 2.102 10.502 -4.257 1.00 0.00 N ATOM 720 CZ ARG A 43 2.803 11.569 -3.882 1.00 0.00 C ATOM 721 NH1 ARG A 43 4.104 11.641 -4.137 1.00 0.00 N ATOM 722 NH2 ARG A 43 2.202 12.568 -3.250 1.00 0.00 N ATOM 0 H ARG A 43 3.901 6.626 -8.913 1.00 0.00 H new ATOM 0 HA ARG A 43 5.174 8.690 -7.263 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.687 8.544 -8.250 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.414 7.600 -6.799 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.810 10.252 -6.545 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.080 10.236 -6.822 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.011 8.499 -4.859 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.622 9.081 -4.489 1.00 0.00 H new ATOM 0 HE ARG A 43 1.105 10.483 -4.043 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.572 10.876 -4.623 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.636 12.462 -3.847 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.203 12.518 -3.052 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.739 13.386 -2.962 1.00 0.00 H new ATOM 736 N LEU A 44 5.263 7.508 -5.036 1.00 0.00 N ATOM 737 CA LEU A 44 5.577 6.738 -3.839 1.00 0.00 C ATOM 738 C LEU A 44 4.448 6.824 -2.817 1.00 0.00 C ATOM 739 O LEU A 44 3.972 7.912 -2.491 1.00 0.00 O ATOM 740 CB LEU A 44 6.882 7.234 -3.215 1.00 0.00 C ATOM 741 CG LEU A 44 7.437 6.352 -2.096 1.00 0.00 C ATOM 742 CD1 LEU A 44 8.193 5.167 -2.675 1.00 0.00 C ATOM 743 CD2 LEU A 44 8.337 7.163 -1.176 1.00 0.00 C ATOM 0 H LEU A 44 5.456 8.507 -4.959 1.00 0.00 H new ATOM 0 HA LEU A 44 5.694 5.695 -4.134 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.634 7.317 -3.999 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.721 8.237 -2.821 1.00 0.00 H new ATOM 0 HG LEU A 44 6.600 5.971 -1.511 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.581 4.551 -1.864 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.520 4.572 -3.292 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.022 5.527 -3.285 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.723 6.520 -0.385 1.00 0.00 H new ATOM 0 HD22 LEU A 44 9.169 7.573 -1.749 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.765 7.978 -0.733 1.00 0.00 H new ATOM 755 N GLY A 45 4.028 5.668 -2.315 1.00 0.00 N ATOM 756 CA GLY A 45 2.960 5.626 -1.333 1.00 0.00 C ATOM 757 C GLY A 45 3.097 4.454 -0.382 1.00 0.00 C ATOM 758 O GLY A 45 2.920 3.301 -0.776 1.00 0.00 O ATOM 0 H GLY A 45 4.409 4.757 -2.571 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.957 6.555 -0.763 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.000 5.564 -1.846 1.00 0.00 H new ATOM 762 N ILE A 46 3.418 4.748 0.871 1.00 0.00 N ATOM 763 CA ILE A 46 3.586 3.711 1.880 1.00 0.00 C ATOM 764 C ILE A 46 2.416 3.702 2.861 1.00 0.00 C ATOM 765 O ILE A 46 1.828 4.743 3.152 1.00 0.00 O ATOM 766 CB ILE A 46 4.912 3.909 2.648 1.00 0.00 C ATOM 767 CG1 ILE A 46 6.094 3.659 1.713 1.00 0.00 C ATOM 768 CG2 ILE A 46 4.992 2.996 3.866 1.00 0.00 C ATOM 769 CD1 ILE A 46 7.415 4.122 2.276 1.00 0.00 C ATOM 0 H ILE A 46 3.567 5.697 1.213 1.00 0.00 H new ATOM 0 HA ILE A 46 3.613 2.750 1.365 1.00 0.00 H new ATOM 0 HB ILE A 46 4.949 4.938 3.006 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.155 2.593 1.494 1.00 0.00 H new ATOM 0 HG13 ILE A 46 5.913 4.169 0.767 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.937 3.161 4.383 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.166 3.217 4.541 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.931 1.956 3.546 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.209 3.913 1.559 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.373 5.194 2.469 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.619 3.594 3.207 1.00 0.00 H new ATOM 781 N PHE A 47 2.087 2.516 3.364 1.00 0.00 N ATOM 782 CA PHE A 47 0.989 2.365 4.312 1.00 0.00 C ATOM 783 C PHE A 47 1.117 1.057 5.089 1.00 0.00 C ATOM 784 O PHE A 47 1.759 0.112 4.629 1.00 0.00 O ATOM 785 CB PHE A 47 -0.355 2.410 3.582 1.00 0.00 C ATOM 786 CG PHE A 47 -0.374 1.613 2.308 1.00 0.00 C ATOM 787 CD1 PHE A 47 -0.213 0.237 2.334 1.00 0.00 C ATOM 788 CD2 PHE A 47 -0.551 2.241 1.086 1.00 0.00 C ATOM 789 CE1 PHE A 47 -0.228 -0.498 1.164 1.00 0.00 C ATOM 790 CE2 PHE A 47 -0.568 1.511 -0.087 1.00 0.00 C ATOM 791 CZ PHE A 47 -0.406 0.139 -0.048 1.00 0.00 C ATOM 0 H PHE A 47 2.565 1.646 3.131 1.00 0.00 H new ATOM 0 HA PHE A 47 1.037 3.193 5.019 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.133 2.035 4.247 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.602 3.447 3.356 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -0.074 -0.267 3.279 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.677 3.313 1.050 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -0.101 -1.570 1.198 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.708 2.012 -1.033 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.419 -0.434 -0.964 1.00 0.00 H new ATOM 801 N PRO A 48 0.506 0.986 6.285 1.00 0.00 N ATOM 802 CA PRO A 48 0.555 -0.214 7.127 1.00 0.00 C ATOM 803 C PRO A 48 -0.032 -1.435 6.427 1.00 0.00 C ATOM 804 O PRO A 48 -1.040 -1.337 5.727 1.00 0.00 O ATOM 805 CB PRO A 48 -0.295 0.160 8.347 1.00 0.00 C ATOM 806 CG PRO A 48 -0.334 1.649 8.351 1.00 0.00 C ATOM 807 CD PRO A 48 -0.275 2.066 6.910 1.00 0.00 C ATOM 0 HA PRO A 48 1.580 -0.489 7.377 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -1.298 -0.260 8.273 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.145 -0.225 9.267 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -1.244 2.015 8.826 1.00 0.00 H new ATOM 0 HG3 PRO A 48 0.506 2.060 8.911 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.270 2.150 6.473 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.208 3.035 6.790 1.00 0.00 H new ATOM 815 N ALA A 49 0.604 -2.586 6.622 1.00 0.00 N ATOM 816 CA ALA A 49 0.144 -3.827 6.011 1.00 0.00 C ATOM 817 C ALA A 49 -1.201 -4.263 6.586 1.00 0.00 C ATOM 818 O ALA A 49 -1.948 -5.002 5.947 1.00 0.00 O ATOM 819 CB ALA A 49 1.182 -4.923 6.203 1.00 0.00 C ATOM 0 H ALA A 49 1.440 -2.684 7.199 1.00 0.00 H new ATOM 0 HA ALA A 49 0.009 -3.648 4.944 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.827 -5.845 5.742 1.00 0.00 H new ATOM 0 HB2 ALA A 49 2.120 -4.622 5.736 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.344 -5.088 7.268 1.00 0.00 H new ATOM 825 N ASN A 50 -1.503 -3.804 7.797 1.00 0.00 N ATOM 826 CA ASN A 50 -2.758 -4.151 8.455 1.00 0.00 C ATOM 827 C ASN A 50 -3.941 -3.411 7.829 1.00 0.00 C ATOM 828 O ASN A 50 -5.097 -3.702 8.139 1.00 0.00 O ATOM 829 CB ASN A 50 -2.675 -3.834 9.950 1.00 0.00 C ATOM 830 CG ASN A 50 -3.053 -5.020 10.815 1.00 0.00 C ATOM 831 OD1 ASN A 50 -2.212 -5.858 11.141 1.00 0.00 O ATOM 832 ND2 ASN A 50 -4.325 -5.098 11.190 1.00 0.00 N ATOM 0 H ASN A 50 -0.896 -3.191 8.342 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.920 -5.220 8.321 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.661 -3.517 10.196 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.335 -2.997 10.178 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.639 -5.875 11.771 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -4.988 -4.381 10.896 1.00 0.00 H new ATOM 839 N TYR A 51 -3.652 -2.452 6.952 1.00 0.00 N ATOM 840 CA TYR A 51 -4.701 -1.678 6.297 1.00 0.00 C ATOM 841 C TYR A 51 -5.054 -2.271 4.935 1.00 0.00 C ATOM 842 O TYR A 51 -6.190 -2.154 4.474 1.00 0.00 O ATOM 843 CB TYR A 51 -4.263 -0.220 6.138 1.00 0.00 C ATOM 844 CG TYR A 51 -5.025 0.740 7.023 1.00 0.00 C ATOM 845 CD1 TYR A 51 -5.015 0.598 8.405 1.00 0.00 C ATOM 846 CD2 TYR A 51 -5.756 1.788 6.477 1.00 0.00 C ATOM 847 CE1 TYR A 51 -5.711 1.472 9.218 1.00 0.00 C ATOM 848 CE2 TYR A 51 -6.455 2.667 7.283 1.00 0.00 C ATOM 849 CZ TYR A 51 -6.429 2.505 8.652 1.00 0.00 C ATOM 850 OH TYR A 51 -7.123 3.377 9.459 1.00 0.00 O ATOM 0 H TYR A 51 -2.703 -2.194 6.680 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.591 -1.717 6.926 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.199 -0.142 6.363 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -4.391 0.078 5.097 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -4.454 -0.209 8.852 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -5.778 1.918 5.405 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.693 1.347 10.291 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.018 3.476 6.843 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.575 4.047 8.904 1.00 0.00 H new ATOM 860 N VAL A 52 -4.077 -2.903 4.293 1.00 0.00 N ATOM 861 CA VAL A 52 -4.293 -3.509 2.984 1.00 0.00 C ATOM 862 C VAL A 52 -3.919 -4.989 2.992 1.00 0.00 C ATOM 863 O VAL A 52 -3.132 -5.436 3.825 1.00 0.00 O ATOM 864 CB VAL A 52 -3.480 -2.786 1.891 1.00 0.00 C ATOM 865 CG1 VAL A 52 -1.990 -2.866 2.188 1.00 0.00 C ATOM 866 CG2 VAL A 52 -3.792 -3.365 0.518 1.00 0.00 C ATOM 0 H VAL A 52 -3.130 -3.009 4.657 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.355 -3.411 2.760 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.768 -1.735 1.889 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.435 -2.350 1.405 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.785 -2.395 3.149 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.682 -3.911 2.223 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.208 -2.841 -0.239 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.537 -4.425 0.504 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.854 -3.244 0.305 1.00 0.00 H new ATOM 876 N GLU A 53 -4.489 -5.743 2.058 1.00 0.00 N ATOM 877 CA GLU A 53 -4.215 -7.172 1.956 1.00 0.00 C ATOM 878 C GLU A 53 -3.407 -7.481 0.700 1.00 0.00 C ATOM 879 O GLU A 53 -3.842 -7.195 -0.416 1.00 0.00 O ATOM 880 CB GLU A 53 -5.524 -7.965 1.946 1.00 0.00 C ATOM 881 CG GLU A 53 -5.468 -9.243 2.766 1.00 0.00 C ATOM 882 CD GLU A 53 -5.393 -8.977 4.257 1.00 0.00 C ATOM 883 OE1 GLU A 53 -6.323 -8.339 4.793 1.00 0.00 O ATOM 884 OE2 GLU A 53 -4.405 -9.407 4.888 1.00 0.00 O ATOM 0 H GLU A 53 -5.144 -5.388 1.361 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.628 -7.468 2.825 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.325 -7.333 2.329 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.780 -8.215 0.916 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.350 -9.846 2.552 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.600 -9.828 2.461 1.00 0.00 H new ATOM 891 N VAL A 54 -2.228 -8.064 0.889 1.00 0.00 N ATOM 892 CA VAL A 54 -1.358 -8.409 -0.229 1.00 0.00 C ATOM 893 C VAL A 54 -1.844 -9.666 -0.941 1.00 0.00 C ATOM 894 O VAL A 54 -1.891 -10.747 -0.354 1.00 0.00 O ATOM 895 CB VAL A 54 0.094 -8.627 0.235 1.00 0.00 C ATOM 896 CG1 VAL A 54 1.021 -8.781 -0.961 1.00 0.00 C ATOM 897 CG2 VAL A 54 0.548 -7.481 1.126 1.00 0.00 C ATOM 0 H VAL A 54 -1.853 -8.307 1.806 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.390 -7.568 -0.922 1.00 0.00 H new ATOM 0 HB VAL A 54 0.135 -9.548 0.817 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.042 -8.934 -0.612 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.708 -9.639 -1.556 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.978 -7.880 -1.573 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.576 -7.653 1.444 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.491 -6.544 0.571 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.098 -7.423 2.002 1.00 0.00 H new ATOM 907 N LEU A 55 -2.204 -9.517 -2.212 1.00 0.00 N ATOM 908 CA LEU A 55 -2.685 -10.639 -3.008 1.00 0.00 C ATOM 909 C LEU A 55 -2.791 -10.254 -4.482 1.00 0.00 C ATOM 910 O LEU A 55 -3.858 -9.864 -4.955 1.00 0.00 O ATOM 911 CB LEU A 55 -4.046 -11.113 -2.492 1.00 0.00 C ATOM 912 CG LEU A 55 -5.075 -10.002 -2.266 1.00 0.00 C ATOM 913 CD1 LEU A 55 -6.107 -9.992 -3.384 1.00 0.00 C ATOM 914 CD2 LEU A 55 -5.753 -10.168 -0.914 1.00 0.00 C ATOM 0 H LEU A 55 -2.171 -8.629 -2.713 1.00 0.00 H new ATOM 0 HA LEU A 55 -1.967 -11.453 -2.914 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.458 -11.830 -3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -3.896 -11.645 -1.553 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.553 -9.045 -2.273 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.829 -9.196 -3.205 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.608 -9.822 -4.338 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.624 -10.951 -3.411 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.481 -9.369 -0.771 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.260 -11.132 -0.877 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.004 -10.122 -0.123 1.00 0.00 H new ATOM 926 N PRO A 56 -1.678 -10.359 -5.230 1.00 0.00 N ATOM 927 CA PRO A 56 -1.650 -10.020 -6.656 1.00 0.00 C ATOM 928 C PRO A 56 -2.767 -10.705 -7.436 1.00 0.00 C ATOM 929 O PRO A 56 -2.765 -11.925 -7.602 1.00 0.00 O ATOM 930 CB PRO A 56 -0.284 -10.532 -7.116 1.00 0.00 C ATOM 931 CG PRO A 56 0.561 -10.507 -5.890 1.00 0.00 C ATOM 932 CD PRO A 56 -0.362 -10.817 -4.743 1.00 0.00 C ATOM 0 HA PRO A 56 -1.799 -8.953 -6.825 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.356 -11.539 -7.527 1.00 0.00 H new ATOM 0 HB3 PRO A 56 0.134 -9.898 -7.898 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.364 -11.242 -5.954 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.031 -9.532 -5.760 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -0.368 -11.882 -4.509 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -0.065 -10.293 -3.835 1.00 0.00 H new ATOM 940 N LEU A 57 -3.721 -9.912 -7.913 1.00 0.00 N ATOM 941 CA LEU A 57 -4.846 -10.442 -8.675 1.00 0.00 C ATOM 942 C LEU A 57 -4.537 -10.447 -10.169 1.00 0.00 C ATOM 943 O LEU A 57 -4.569 -11.495 -10.815 1.00 0.00 O ATOM 944 CB LEU A 57 -6.106 -9.618 -8.404 1.00 0.00 C ATOM 945 CG LEU A 57 -6.300 -9.191 -6.948 1.00 0.00 C ATOM 946 CD1 LEU A 57 -5.650 -7.838 -6.698 1.00 0.00 C ATOM 947 CD2 LEU A 57 -7.780 -9.146 -6.599 1.00 0.00 C ATOM 0 H LEU A 57 -3.738 -8.900 -7.785 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.018 -11.470 -8.355 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -6.079 -8.725 -9.028 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.975 -10.198 -8.715 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.818 -9.927 -6.305 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.798 -7.550 -5.657 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.582 -7.903 -6.908 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -6.103 -7.091 -7.349 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -7.900 -8.840 -5.560 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -8.285 -8.431 -7.248 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -8.217 -10.135 -6.739 1.00 0.00 H new ATOM 959 N GLU A 58 -4.239 -9.271 -10.711 1.00 0.00 N ATOM 960 CA GLU A 58 -3.925 -9.143 -12.130 1.00 0.00 C ATOM 961 C GLU A 58 -2.524 -9.670 -12.426 1.00 0.00 C ATOM 962 O GLU A 58 -1.579 -9.402 -11.684 1.00 0.00 O ATOM 963 CB GLU A 58 -4.035 -7.681 -12.569 1.00 0.00 C ATOM 964 CG GLU A 58 -5.461 -7.155 -12.576 1.00 0.00 C ATOM 965 CD GLU A 58 -5.779 -6.345 -13.818 1.00 0.00 C ATOM 966 OE1 GLU A 58 -4.931 -5.522 -14.223 1.00 0.00 O ATOM 967 OE2 GLU A 58 -6.875 -6.535 -14.386 1.00 0.00 O ATOM 0 H GLU A 58 -4.208 -8.394 -10.191 1.00 0.00 H new ATOM 0 HA GLU A 58 -4.645 -9.739 -12.691 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.432 -7.064 -11.903 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.613 -7.578 -13.569 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -6.154 -7.994 -12.507 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.620 -6.536 -11.693 1.00 0.00 H new TER 974 GLU A 58