USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=10 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 Single : A 0 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 0 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -141:sc= -0.682 (180deg=-1.93!) USER MOD Single : A 6 LYS NZ :NH3+ 137:sc= -0.683! (180deg=-3.52!) USER MOD Single : A 10 GLN : amide:sc= -0.0217 X(o=-0.022,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.265 X(o=-0.27,f=-0.024) USER MOD Single : A 13 SER OG : rot 180:sc= -1.22 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.935 USER MOD Single : A 20 GLN : amide:sc= -0.506 K(o=-0.51,f=-8.3!) USER MOD Single : A 21 LYS NZ :NH3+ -165:sc= 0.354 (180deg=0.264) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -129:sc=-0.00741 (180deg=-1.83!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= 0.871 F(o=-0.71,f=0.87) USER MOD Single : A 40 HIS : no HE2:sc= -3.06 K(o=-3.1,f=-5!) USER MOD Single : A 41 HIS : no HD1:sc= -0.0807 X(o=-0.081,f=-0.24) 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 3.073 -7.321 -11.241 1.00 0.00 N ATOM 2 CA MET A 0 3.859 -8.218 -10.354 1.00 0.00 C ATOM 3 C MET A 0 3.644 -7.867 -8.885 1.00 0.00 C ATOM 4 O MET A 0 4.077 -6.814 -8.418 1.00 0.00 O ATOM 5 CB MET A 0 5.340 -8.088 -10.719 1.00 0.00 C ATOM 6 CG MET A 0 6.061 -9.423 -10.814 1.00 0.00 C ATOM 7 SD MET A 0 7.854 -9.250 -10.729 1.00 0.00 S ATOM 8 CE MET A 0 8.247 -8.946 -12.450 1.00 0.00 C ATOM 0 H1 MET A 0 3.238 -7.583 -12.234 1.00 0.00 H new ATOM 0 H2 MET A 0 2.061 -7.416 -11.022 1.00 0.00 H new ATOM 0 H3 MET A 0 3.369 -6.336 -11.089 1.00 0.00 H new ATOM 0 HA MET A 0 3.526 -9.246 -10.497 1.00 0.00 H new ATOM 0 HB2 MET A 0 5.426 -7.569 -11.673 1.00 0.00 H new ATOM 0 HB3 MET A 0 5.837 -7.468 -9.973 1.00 0.00 H new ATOM 0 HG2 MET A 0 5.724 -10.072 -10.006 1.00 0.00 H new ATOM 0 HG3 MET A 0 5.791 -9.912 -11.750 1.00 0.00 H new ATOM 0 HE1 MET A 0 9.324 -8.817 -12.560 1.00 0.00 H new ATOM 0 HE2 MET A 0 7.919 -9.793 -13.053 1.00 0.00 H new ATOM 0 HE3 MET A 0 7.738 -8.043 -12.785 1.00 0.00 H new ATOM 20 N LYS A 1 2.971 -8.756 -8.162 1.00 0.00 N ATOM 21 CA LYS A 1 2.697 -8.541 -6.746 1.00 0.00 C ATOM 22 C LYS A 1 1.854 -7.286 -6.540 1.00 0.00 C ATOM 23 O LYS A 1 2.385 -6.181 -6.425 1.00 0.00 O ATOM 24 CB LYS A 1 4.007 -8.428 -5.963 1.00 0.00 C ATOM 25 CG LYS A 1 4.386 -9.704 -5.228 1.00 0.00 C ATOM 26 CD LYS A 1 5.384 -10.530 -6.024 1.00 0.00 C ATOM 27 CE LYS A 1 6.803 -10.019 -5.839 1.00 0.00 C ATOM 28 NZ LYS A 1 7.129 -8.924 -6.794 1.00 0.00 N ATOM 0 H LYS A 1 2.605 -9.633 -8.534 1.00 0.00 H new ATOM 0 HA LYS A 1 2.135 -9.398 -6.375 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.810 -8.162 -6.650 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.921 -7.615 -5.242 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.813 -9.453 -4.257 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.491 -10.296 -5.039 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.328 -11.572 -5.710 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.121 -10.501 -7.081 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.929 -9.659 -4.818 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.505 -10.841 -5.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.108 -9.034 -7.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.480 -8.966 -7.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.027 -8.006 -6.317 1.00 0.00 H new ATOM 42 N ALA A 2 0.538 -7.465 -6.496 1.00 0.00 N ATOM 43 CA ALA A 2 -0.381 -6.349 -6.305 1.00 0.00 C ATOM 44 C ALA A 2 -1.218 -6.535 -5.044 1.00 0.00 C ATOM 45 O ALA A 2 -1.486 -7.662 -4.626 1.00 0.00 O ATOM 46 CB ALA A 2 -1.284 -6.199 -7.519 1.00 0.00 C ATOM 0 H ALA A 2 0.084 -8.373 -6.590 1.00 0.00 H new ATOM 0 HA ALA A 2 0.210 -5.440 -6.187 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.966 -5.363 -7.364 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.676 -6.013 -8.404 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.859 -7.114 -7.660 1.00 0.00 H new ATOM 52 N ALA A 3 -1.631 -5.424 -4.443 1.00 0.00 N ATOM 53 CA ALA A 3 -2.440 -5.469 -3.231 1.00 0.00 C ATOM 54 C ALA A 3 -3.631 -4.521 -3.329 1.00 0.00 C ATOM 55 O ALA A 3 -3.505 -3.399 -3.819 1.00 0.00 O ATOM 56 CB ALA A 3 -1.592 -5.129 -2.015 1.00 0.00 C ATOM 0 H ALA A 3 -1.419 -4.483 -4.775 1.00 0.00 H new ATOM 0 HA ALA A 3 -2.824 -6.483 -3.120 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.210 -5.167 -1.118 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.779 -5.849 -1.926 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.178 -4.127 -2.129 1.00 0.00 H new ATOM 62 N ARG A 4 -4.786 -4.981 -2.858 1.00 0.00 N ATOM 63 CA ARG A 4 -6.000 -4.174 -2.892 1.00 0.00 C ATOM 64 C ARG A 4 -6.343 -3.652 -1.500 1.00 0.00 C ATOM 65 O ARG A 4 -6.335 -4.403 -0.525 1.00 0.00 O ATOM 66 CB ARG A 4 -7.168 -4.993 -3.444 1.00 0.00 C ATOM 67 CG ARG A 4 -8.271 -4.144 -4.055 1.00 0.00 C ATOM 68 CD ARG A 4 -9.222 -4.982 -4.895 1.00 0.00 C ATOM 69 NE ARG A 4 -9.056 -4.731 -6.325 1.00 0.00 N ATOM 70 CZ ARG A 4 -9.735 -5.372 -7.274 1.00 0.00 C ATOM 71 NH1 ARG A 4 -10.625 -6.301 -6.950 1.00 0.00 N ATOM 72 NH2 ARG A 4 -9.523 -5.082 -8.551 1.00 0.00 N ATOM 0 H ARG A 4 -4.906 -5.908 -2.449 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.822 -3.322 -3.548 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.792 -5.684 -4.199 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.589 -5.597 -2.641 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.828 -3.645 -3.262 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.829 -3.363 -4.674 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.051 -6.039 -4.690 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.250 -4.763 -4.606 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.380 -4.023 -6.613 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.792 -6.527 -5.970 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.142 -6.789 -7.681 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.840 -4.368 -8.805 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.043 -5.573 -9.279 1.00 0.00 H new ATOM 86 N LEU A 5 -6.642 -2.360 -1.417 1.00 0.00 N ATOM 87 CA LEU A 5 -6.987 -1.735 -0.145 1.00 0.00 C ATOM 88 C LEU A 5 -8.396 -2.125 0.290 1.00 0.00 C ATOM 89 O LEU A 5 -9.271 -2.359 -0.543 1.00 0.00 O ATOM 90 CB LEU A 5 -6.877 -0.213 -0.255 1.00 0.00 C ATOM 91 CG LEU A 5 -6.346 0.491 0.995 1.00 0.00 C ATOM 92 CD1 LEU A 5 -4.832 0.367 1.075 1.00 0.00 C ATOM 93 CD2 LEU A 5 -6.764 1.953 0.999 1.00 0.00 C ATOM 0 H LEU A 5 -6.652 -1.725 -2.215 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.284 -2.090 0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.225 0.029 -1.094 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.862 0.191 -0.490 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.776 0.008 1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.472 0.874 1.970 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.555 -0.686 1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.382 0.825 0.194 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.378 2.439 1.895 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.362 2.449 0.115 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.852 2.020 0.990 1.00 0.00 H new ATOM 105 N LYS A 6 -8.608 -2.190 1.601 1.00 0.00 N ATOM 106 CA LYS A 6 -9.912 -2.549 2.147 1.00 0.00 C ATOM 107 C LYS A 6 -10.395 -1.509 3.157 1.00 0.00 C ATOM 108 O LYS A 6 -11.364 -1.739 3.881 1.00 0.00 O ATOM 109 CB LYS A 6 -9.850 -3.930 2.802 1.00 0.00 C ATOM 110 CG LYS A 6 -10.377 -5.042 1.910 1.00 0.00 C ATOM 111 CD LYS A 6 -9.252 -5.917 1.382 1.00 0.00 C ATOM 112 CE LYS A 6 -9.148 -7.221 2.157 1.00 0.00 C ATOM 113 NZ LYS A 6 -8.207 -8.177 1.513 1.00 0.00 N ATOM 0 H LYS A 6 -7.894 -1.999 2.304 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.625 -2.577 1.323 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.817 -4.150 3.073 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.426 -3.912 3.727 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.083 -5.655 2.470 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.925 -4.609 1.073 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.422 -6.132 0.327 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.308 -5.377 1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.815 -7.013 3.174 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.135 -7.678 2.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.614 -8.624 2.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.747 -8.909 1.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.602 -7.667 0.838 1.00 0.00 H new ATOM 127 N PHE A 7 -9.721 -0.363 3.196 1.00 0.00 N ATOM 128 CA PHE A 7 -10.088 0.712 4.110 1.00 0.00 C ATOM 129 C PHE A 7 -9.179 1.919 3.912 1.00 0.00 C ATOM 130 O PHE A 7 -7.974 1.849 4.152 1.00 0.00 O ATOM 131 CB PHE A 7 -10.023 0.234 5.563 1.00 0.00 C ATOM 132 CG PHE A 7 -8.824 -0.618 5.874 1.00 0.00 C ATOM 133 CD1 PHE A 7 -8.872 -1.993 5.707 1.00 0.00 C ATOM 134 CD2 PHE A 7 -7.651 -0.045 6.338 1.00 0.00 C ATOM 135 CE1 PHE A 7 -7.772 -2.778 5.996 1.00 0.00 C ATOM 136 CE2 PHE A 7 -6.554 -0.822 6.629 1.00 0.00 C ATOM 137 CZ PHE A 7 -6.610 -2.191 6.458 1.00 0.00 C ATOM 0 H PHE A 7 -8.917 -0.156 2.604 1.00 0.00 H new ATOM 0 HA PHE A 7 -11.113 1.008 3.889 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -10.019 1.103 6.221 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -10.927 -0.332 5.789 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -9.779 -2.456 5.347 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.597 1.025 6.473 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.821 -3.848 5.861 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.647 -0.361 6.992 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.748 -2.801 6.685 1.00 0.00 H new ATOM 147 N ASP A 8 -9.767 3.026 3.464 1.00 0.00 N ATOM 148 CA ASP A 8 -9.019 4.258 3.221 1.00 0.00 C ATOM 149 C ASP A 8 -8.052 4.560 4.364 1.00 0.00 C ATOM 150 O ASP A 8 -8.366 4.336 5.533 1.00 0.00 O ATOM 151 CB ASP A 8 -9.981 5.432 3.032 1.00 0.00 C ATOM 152 CG ASP A 8 -9.263 6.716 2.666 1.00 0.00 C ATOM 153 OD1 ASP A 8 -9.058 6.958 1.458 1.00 0.00 O ATOM 154 OD2 ASP A 8 -8.905 7.479 3.588 1.00 0.00 O ATOM 0 H ASP A 8 -10.764 3.095 3.261 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.435 4.117 2.311 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.700 5.186 2.251 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.548 5.585 3.951 1.00 0.00 H new ATOM 159 N PHE A 9 -6.875 5.071 4.014 1.00 0.00 N ATOM 160 CA PHE A 9 -5.860 5.404 5.006 1.00 0.00 C ATOM 161 C PHE A 9 -5.345 6.825 4.801 1.00 0.00 C ATOM 162 O PHE A 9 -4.999 7.216 3.686 1.00 0.00 O ATOM 163 CB PHE A 9 -4.698 4.413 4.929 1.00 0.00 C ATOM 164 CG PHE A 9 -3.668 4.613 6.004 1.00 0.00 C ATOM 165 CD1 PHE A 9 -4.018 4.530 7.342 1.00 0.00 C ATOM 166 CD2 PHE A 9 -2.349 4.883 5.675 1.00 0.00 C ATOM 167 CE1 PHE A 9 -3.072 4.713 8.332 1.00 0.00 C ATOM 168 CE2 PHE A 9 -1.398 5.067 6.661 1.00 0.00 C ATOM 169 CZ PHE A 9 -1.760 4.982 7.992 1.00 0.00 C ATOM 0 H PHE A 9 -6.601 5.263 3.050 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.318 5.341 5.993 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.091 3.399 4.997 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.217 4.504 3.955 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.042 4.320 7.614 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.061 4.950 4.636 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.358 4.646 9.371 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.373 5.277 6.392 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.019 5.125 8.765 1.00 0.00 H new ATOM 179 N GLN A 10 -5.295 7.592 5.885 1.00 0.00 N ATOM 180 CA GLN A 10 -4.820 8.969 5.826 1.00 0.00 C ATOM 181 C GLN A 10 -3.326 9.042 6.128 1.00 0.00 C ATOM 182 O GLN A 10 -2.889 8.702 7.228 1.00 0.00 O ATOM 183 CB GLN A 10 -5.597 9.840 6.815 1.00 0.00 C ATOM 184 CG GLN A 10 -5.876 11.244 6.302 1.00 0.00 C ATOM 185 CD GLN A 10 -5.352 12.321 7.232 1.00 0.00 C ATOM 186 OE1 GLN A 10 -6.115 13.140 7.744 1.00 0.00 O ATOM 187 NE2 GLN A 10 -4.043 12.325 7.454 1.00 0.00 N ATOM 0 H GLN A 10 -5.578 7.283 6.815 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.986 9.343 4.816 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.544 9.353 7.049 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.035 9.908 7.746 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.420 11.365 5.319 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.951 11.372 6.173 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.448 11.627 7.008 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.632 13.026 8.070 1.00 0.00 H new ATOM 196 N ALA A 11 -2.549 9.486 5.146 1.00 0.00 N ATOM 197 CA ALA A 11 -1.104 9.601 5.307 1.00 0.00 C ATOM 198 C ALA A 11 -0.749 10.515 6.475 1.00 0.00 C ATOM 199 O ALA A 11 -0.921 11.731 6.399 1.00 0.00 O ATOM 200 CB ALA A 11 -0.468 10.113 4.024 1.00 0.00 C ATOM 0 H ALA A 11 -2.895 9.772 4.230 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.710 8.608 5.525 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.611 10.194 4.160 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.681 9.419 3.211 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.877 11.094 3.781 1.00 0.00 H new ATOM 206 N GLN A 12 -0.252 9.920 7.554 1.00 0.00 N ATOM 207 CA GLN A 12 0.129 10.675 8.739 1.00 0.00 C ATOM 208 C GLN A 12 1.377 11.509 8.470 1.00 0.00 C ATOM 209 O GLN A 12 1.470 12.662 8.890 1.00 0.00 O ATOM 210 CB GLN A 12 0.381 9.728 9.915 1.00 0.00 C ATOM 211 CG GLN A 12 -0.529 8.510 9.933 1.00 0.00 C ATOM 212 CD GLN A 12 -0.546 7.815 11.280 1.00 0.00 C ATOM 213 OE1 GLN A 12 -0.301 6.612 11.374 1.00 0.00 O ATOM 214 NE2 GLN A 12 -0.839 8.571 12.332 1.00 0.00 N ATOM 0 H GLN A 12 -0.104 8.914 7.631 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.692 11.347 8.992 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.418 9.394 9.883 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.252 10.279 10.846 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.543 8.815 9.673 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.202 7.805 9.169 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.035 9.564 12.207 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.868 8.158 13.264 1.00 0.00 H new ATOM 223 N SER A 13 2.335 10.914 7.766 1.00 0.00 N ATOM 224 CA SER A 13 3.581 11.598 7.439 1.00 0.00 C ATOM 225 C SER A 13 3.576 12.075 5.988 1.00 0.00 C ATOM 226 O SER A 13 2.904 11.492 5.137 1.00 0.00 O ATOM 227 CB SER A 13 4.773 10.671 7.680 1.00 0.00 C ATOM 228 OG SER A 13 5.949 11.411 7.958 1.00 0.00 O ATOM 0 H SER A 13 2.272 9.960 7.411 1.00 0.00 H new ATOM 0 HA SER A 13 3.670 12.469 8.088 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.555 10.003 8.513 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.933 10.044 6.803 1.00 0.00 H new ATOM 0 HG SER A 13 6.695 10.794 8.110 1.00 0.00 H new ATOM 234 N PRO A 14 4.329 13.147 5.686 1.00 0.00 N ATOM 235 CA PRO A 14 4.407 13.702 4.330 1.00 0.00 C ATOM 236 C PRO A 14 4.834 12.659 3.302 1.00 0.00 C ATOM 237 O PRO A 14 4.479 12.750 2.127 1.00 0.00 O ATOM 238 CB PRO A 14 5.468 14.800 4.449 1.00 0.00 C ATOM 239 CG PRO A 14 5.478 15.167 5.892 1.00 0.00 C ATOM 240 CD PRO A 14 5.160 13.904 6.641 1.00 0.00 C ATOM 0 HA PRO A 14 3.439 14.065 3.985 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.445 14.442 4.125 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.220 15.658 3.825 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.450 15.562 6.188 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.741 15.942 6.103 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.064 13.357 6.910 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.623 14.109 7.567 1.00 0.00 H new ATOM 248 N LYS A 15 5.598 11.669 3.752 1.00 0.00 N ATOM 249 CA LYS A 15 6.073 10.609 2.870 1.00 0.00 C ATOM 250 C LYS A 15 4.967 9.597 2.588 1.00 0.00 C ATOM 251 O LYS A 15 4.945 8.967 1.531 1.00 0.00 O ATOM 252 CB LYS A 15 7.281 9.904 3.490 1.00 0.00 C ATOM 253 CG LYS A 15 6.960 9.167 4.780 1.00 0.00 C ATOM 254 CD LYS A 15 8.172 9.090 5.694 1.00 0.00 C ATOM 255 CE LYS A 15 9.115 7.974 5.274 1.00 0.00 C ATOM 256 NZ LYS A 15 8.745 6.671 5.892 1.00 0.00 N ATOM 0 H LYS A 15 5.901 11.579 4.722 1.00 0.00 H new ATOM 0 HA LYS A 15 6.372 11.064 1.926 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.687 9.196 2.768 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.060 10.641 3.687 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.145 9.674 5.297 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.613 8.160 4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.703 10.042 5.678 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.845 8.925 6.721 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.102 7.877 4.188 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.135 8.234 5.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.412 5.937 5.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.782 6.755 6.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.782 6.409 5.600 1.00 0.00 H new ATOM 270 N GLU A 16 4.050 9.447 3.539 1.00 0.00 N ATOM 271 CA GLU A 16 2.942 8.512 3.391 1.00 0.00 C ATOM 272 C GLU A 16 2.009 8.950 2.266 1.00 0.00 C ATOM 273 O GLU A 16 2.099 10.075 1.775 1.00 0.00 O ATOM 274 CB GLU A 16 2.165 8.401 4.703 1.00 0.00 C ATOM 275 CG GLU A 16 2.754 7.391 5.674 1.00 0.00 C ATOM 276 CD GLU A 16 1.751 6.922 6.710 1.00 0.00 C ATOM 277 OE1 GLU A 16 0.725 7.609 6.897 1.00 0.00 O ATOM 278 OE2 GLU A 16 1.990 5.866 7.333 1.00 0.00 O ATOM 0 H GLU A 16 4.053 9.961 4.420 1.00 0.00 H new ATOM 0 HA GLU A 16 3.352 7.535 3.137 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.136 9.379 5.182 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.134 8.123 4.483 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.124 6.530 5.117 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.611 7.836 6.179 1.00 0.00 H new ATOM 285 N LEU A 17 1.116 8.053 1.860 1.00 0.00 N ATOM 286 CA LEU A 17 0.169 8.349 0.791 1.00 0.00 C ATOM 287 C LEU A 17 -1.251 7.967 1.196 1.00 0.00 C ATOM 288 O LEU A 17 -1.481 6.897 1.760 1.00 0.00 O ATOM 289 CB LEU A 17 0.564 7.607 -0.487 1.00 0.00 C ATOM 290 CG LEU A 17 -0.156 8.070 -1.754 1.00 0.00 C ATOM 291 CD1 LEU A 17 0.562 9.260 -2.371 1.00 0.00 C ATOM 292 CD2 LEU A 17 -0.258 6.929 -2.754 1.00 0.00 C ATOM 0 H LEU A 17 1.028 7.116 2.254 1.00 0.00 H new ATOM 0 HA LEU A 17 0.196 9.423 0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.638 7.719 -0.636 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.371 6.544 -0.346 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.165 8.382 -1.484 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.035 9.576 -3.272 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.584 10.083 -1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.582 8.976 -2.628 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.773 7.275 -3.650 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.742 6.588 -3.020 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.817 6.105 -2.310 1.00 0.00 H new ATOM 304 N THR A 18 -2.201 8.848 0.901 1.00 0.00 N ATOM 305 CA THR A 18 -3.601 8.605 1.231 1.00 0.00 C ATOM 306 C THR A 18 -4.355 8.065 0.020 1.00 0.00 C ATOM 307 O THR A 18 -4.333 8.665 -1.055 1.00 0.00 O ATOM 308 CB THR A 18 -4.260 9.894 1.726 1.00 0.00 C ATOM 309 OG1 THR A 18 -3.594 10.389 2.874 1.00 0.00 O ATOM 310 CG2 THR A 18 -5.722 9.723 2.081 1.00 0.00 C ATOM 0 H THR A 18 -2.027 9.738 0.434 1.00 0.00 H new ATOM 0 HA THR A 18 -3.641 7.859 2.025 1.00 0.00 H new ATOM 0 HB THR A 18 -4.185 10.593 0.893 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.029 11.214 3.174 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.127 10.675 2.424 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.273 9.390 1.202 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.820 8.980 2.873 1.00 0.00 H new ATOM 318 N LEU A 19 -5.022 6.930 0.200 1.00 0.00 N ATOM 319 CA LEU A 19 -5.783 6.314 -0.881 1.00 0.00 C ATOM 320 C LEU A 19 -7.086 5.716 -0.361 1.00 0.00 C ATOM 321 O LEU A 19 -7.204 5.389 0.820 1.00 0.00 O ATOM 322 CB LEU A 19 -4.948 5.232 -1.570 1.00 0.00 C ATOM 323 CG LEU A 19 -4.494 4.086 -0.664 1.00 0.00 C ATOM 324 CD1 LEU A 19 -3.963 2.928 -1.496 1.00 0.00 C ATOM 325 CD2 LEU A 19 -3.437 4.569 0.317 1.00 0.00 C ATOM 0 H LEU A 19 -5.051 6.419 1.082 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.027 7.090 -1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.529 4.815 -2.393 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.066 5.700 -2.008 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.355 3.734 -0.095 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.644 2.122 -0.836 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.749 2.565 -2.158 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.115 3.266 -2.091 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.126 3.741 0.953 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.576 4.947 -0.233 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.851 5.366 0.935 1.00 0.00 H new ATOM 337 N GLN A 20 -8.062 5.577 -1.252 1.00 0.00 N ATOM 338 CA GLN A 20 -9.359 5.020 -0.887 1.00 0.00 C ATOM 339 C GLN A 20 -9.457 3.553 -1.293 1.00 0.00 C ATOM 340 O GLN A 20 -8.651 3.061 -2.082 1.00 0.00 O ATOM 341 CB GLN A 20 -10.485 5.820 -1.545 1.00 0.00 C ATOM 342 CG GLN A 20 -11.707 5.992 -0.658 1.00 0.00 C ATOM 343 CD GLN A 20 -12.860 5.100 -1.075 1.00 0.00 C ATOM 344 OE1 GLN A 20 -12.831 3.888 -0.864 1.00 0.00 O ATOM 345 NE2 GLN A 20 -13.885 5.698 -1.672 1.00 0.00 N ATOM 0 H GLN A 20 -7.979 5.843 -2.233 1.00 0.00 H new ATOM 0 HA GLN A 20 -9.461 5.085 0.196 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.106 6.804 -1.823 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.783 5.321 -2.467 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.436 5.771 0.374 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -12.029 7.033 -0.687 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.868 6.706 -1.827 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -14.690 5.149 -1.975 1.00 0.00 H new ATOM 354 N LYS A 21 -10.452 2.860 -0.748 1.00 0.00 N ATOM 355 CA LYS A 21 -10.661 1.447 -1.051 1.00 0.00 C ATOM 356 C LYS A 21 -10.795 1.222 -2.554 1.00 0.00 C ATOM 357 O LYS A 21 -11.239 2.106 -3.287 1.00 0.00 O ATOM 358 CB LYS A 21 -11.911 0.932 -0.335 1.00 0.00 C ATOM 359 CG LYS A 21 -11.778 -0.493 0.171 1.00 0.00 C ATOM 360 CD LYS A 21 -13.107 -1.229 0.119 1.00 0.00 C ATOM 361 CE LYS A 21 -14.011 -0.830 1.274 1.00 0.00 C ATOM 362 NZ LYS A 21 -14.059 -1.878 2.331 1.00 0.00 N ATOM 0 H LYS A 21 -11.128 3.254 -0.093 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.791 0.894 -0.697 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.134 1.588 0.506 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.759 0.989 -1.017 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.042 -1.026 -0.430 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.406 -0.483 1.196 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.606 -1.014 -0.826 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.930 -2.304 0.149 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.656 0.105 1.706 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.018 -0.646 0.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.862 -1.695 2.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.173 -2.812 1.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.175 -1.860 2.878 1.00 0.00 H new ATOM 376 N GLY A 22 -10.408 0.034 -3.006 1.00 0.00 N ATOM 377 CA GLY A 22 -10.494 -0.286 -4.419 1.00 0.00 C ATOM 378 C GLY A 22 -9.251 0.118 -5.191 1.00 0.00 C ATOM 379 O GLY A 22 -9.130 -0.179 -6.380 1.00 0.00 O ATOM 0 H GLY A 22 -10.036 -0.713 -2.419 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.656 -1.358 -4.535 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.362 0.215 -4.848 1.00 0.00 H new ATOM 383 N ASP A 23 -8.324 0.798 -4.520 1.00 0.00 N ATOM 384 CA ASP A 23 -7.091 1.239 -5.160 1.00 0.00 C ATOM 385 C ASP A 23 -5.994 0.189 -5.017 1.00 0.00 C ATOM 386 O ASP A 23 -5.743 -0.317 -3.923 1.00 0.00 O ATOM 387 CB ASP A 23 -6.625 2.565 -4.555 1.00 0.00 C ATOM 388 CG ASP A 23 -7.473 3.737 -5.011 1.00 0.00 C ATOM 389 OD1 ASP A 23 -7.710 3.859 -6.231 1.00 0.00 O ATOM 390 OD2 ASP A 23 -7.899 4.533 -4.147 1.00 0.00 O ATOM 0 H ASP A 23 -8.405 1.054 -3.536 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.294 1.381 -6.221 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.658 2.497 -3.468 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.586 2.742 -4.832 1.00 0.00 H new ATOM 395 N ILE A 24 -5.343 -0.133 -6.131 1.00 0.00 N ATOM 396 CA ILE A 24 -4.270 -1.120 -6.132 1.00 0.00 C ATOM 397 C ILE A 24 -2.935 -0.475 -6.487 1.00 0.00 C ATOM 398 O ILE A 24 -2.858 0.354 -7.394 1.00 0.00 O ATOM 399 CB ILE A 24 -4.557 -2.263 -7.125 1.00 0.00 C ATOM 400 CG1 ILE A 24 -4.741 -1.708 -8.541 1.00 0.00 C ATOM 401 CG2 ILE A 24 -5.788 -3.045 -6.689 1.00 0.00 C ATOM 402 CD1 ILE A 24 -3.678 -2.170 -9.513 1.00 0.00 C ATOM 0 H ILE A 24 -5.540 0.276 -7.044 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.216 -1.532 -5.124 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.704 -2.941 -7.132 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.720 -2.008 -8.916 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.735 -0.619 -8.499 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.979 -3.849 -7.400 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.618 -3.468 -5.699 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -6.650 -2.378 -6.656 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.871 -1.739 -10.495 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.698 -1.847 -9.161 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.698 -3.258 -9.584 1.00 0.00 H new ATOM 414 N VAL A 25 -1.886 -0.854 -5.764 1.00 0.00 N ATOM 415 CA VAL A 25 -0.557 -0.305 -6.005 1.00 0.00 C ATOM 416 C VAL A 25 0.500 -1.403 -6.038 1.00 0.00 C ATOM 417 O VAL A 25 0.238 -2.546 -5.659 1.00 0.00 O ATOM 418 CB VAL A 25 -0.174 0.727 -4.928 1.00 0.00 C ATOM 419 CG1 VAL A 25 -1.090 1.939 -5.000 1.00 0.00 C ATOM 420 CG2 VAL A 25 -0.220 0.096 -3.544 1.00 0.00 C ATOM 0 H VAL A 25 -1.930 -1.538 -5.008 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.592 0.187 -6.977 1.00 0.00 H new ATOM 0 HB VAL A 25 0.846 1.060 -5.117 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.804 2.657 -4.232 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.002 2.404 -5.982 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.121 1.626 -4.838 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.054 0.840 -2.796 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.228 -0.267 -3.343 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.481 -0.737 -3.501 1.00 0.00 H new ATOM 430 N TYR A 26 1.698 -1.046 -6.494 1.00 0.00 N ATOM 431 CA TYR A 26 2.802 -1.995 -6.578 1.00 0.00 C ATOM 432 C TYR A 26 3.648 -1.957 -5.310 1.00 0.00 C ATOM 433 O TYR A 26 4.250 -0.935 -4.983 1.00 0.00 O ATOM 434 CB TYR A 26 3.674 -1.688 -7.797 1.00 0.00 C ATOM 435 CG TYR A 26 4.814 -2.663 -7.988 1.00 0.00 C ATOM 436 CD1 TYR A 26 6.037 -2.464 -7.359 1.00 0.00 C ATOM 437 CD2 TYR A 26 4.668 -3.783 -8.798 1.00 0.00 C ATOM 438 CE1 TYR A 26 7.081 -3.352 -7.531 1.00 0.00 C ATOM 439 CE2 TYR A 26 5.707 -4.676 -8.974 1.00 0.00 C ATOM 440 CZ TYR A 26 6.911 -4.457 -8.340 1.00 0.00 C ATOM 441 OH TYR A 26 7.948 -5.344 -8.513 1.00 0.00 O ATOM 0 H TYR A 26 1.928 -0.104 -6.811 1.00 0.00 H new ATOM 0 HA TYR A 26 2.382 -2.995 -6.683 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.049 -1.693 -8.690 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.081 -0.682 -7.698 1.00 0.00 H new ATOM 0 HD1 TYR A 26 6.174 -1.600 -6.725 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.727 -3.958 -9.298 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.025 -3.182 -7.035 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.576 -5.542 -9.606 1.00 0.00 H new ATOM 0 HH TYR A 26 7.664 -6.067 -9.111 1.00 0.00 H new ATOM 451 N ILE A 27 3.688 -3.079 -4.599 1.00 0.00 N ATOM 452 CA ILE A 27 4.461 -3.177 -3.366 1.00 0.00 C ATOM 453 C ILE A 27 5.931 -3.447 -3.659 1.00 0.00 C ATOM 454 O ILE A 27 6.265 -4.232 -4.547 1.00 0.00 O ATOM 455 CB ILE A 27 3.922 -4.288 -2.441 1.00 0.00 C ATOM 456 CG1 ILE A 27 2.431 -4.082 -2.173 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.698 -4.316 -1.132 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.548 -4.548 -3.307 1.00 0.00 C ATOM 0 H ILE A 27 3.194 -3.934 -4.856 1.00 0.00 H new ATOM 0 HA ILE A 27 4.362 -2.217 -2.859 1.00 0.00 H new ATOM 0 HB ILE A 27 4.055 -5.247 -2.941 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.155 -4.617 -1.264 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.245 -3.024 -1.989 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.304 -5.106 -0.492 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.751 -4.507 -1.337 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.595 -3.355 -0.628 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.503 -4.372 -3.050 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.797 -3.995 -4.213 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.706 -5.613 -3.477 1.00 0.00 H new ATOM 470 N HIS A 28 6.804 -2.795 -2.903 1.00 0.00 N ATOM 471 CA HIS A 28 8.239 -2.966 -3.074 1.00 0.00 C ATOM 472 C HIS A 28 8.823 -3.776 -1.922 1.00 0.00 C ATOM 473 O HIS A 28 9.678 -4.638 -2.127 1.00 0.00 O ATOM 474 CB HIS A 28 8.925 -1.605 -3.163 1.00 0.00 C ATOM 475 CG HIS A 28 10.055 -1.567 -4.144 1.00 0.00 C ATOM 476 ND1 HIS A 28 11.360 -1.854 -3.801 1.00 0.00 N ATOM 477 CD2 HIS A 28 10.072 -1.274 -5.467 1.00 0.00 C ATOM 478 CE1 HIS A 28 12.130 -1.738 -4.869 1.00 0.00 C ATOM 479 NE2 HIS A 28 11.373 -1.388 -5.892 1.00 0.00 N ATOM 0 H HIS A 28 6.542 -2.142 -2.164 1.00 0.00 H new ATOM 0 HA HIS A 28 8.414 -3.510 -4.002 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.187 -0.853 -3.442 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.301 -1.332 -2.177 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.221 -1.002 -6.074 1.00 0.00 H new ATOM 0 HE1 HIS A 28 13.197 -1.902 -4.899 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.701 -1.228 -6.844 1.00 0.00 H new ATOM 488 N LYS A 29 8.345 -3.504 -0.711 1.00 0.00 N ATOM 489 CA LYS A 29 8.811 -4.220 0.470 1.00 0.00 C ATOM 490 C LYS A 29 7.661 -4.435 1.443 1.00 0.00 C ATOM 491 O LYS A 29 6.800 -3.569 1.602 1.00 0.00 O ATOM 492 CB LYS A 29 9.947 -3.457 1.154 1.00 0.00 C ATOM 493 CG LYS A 29 9.579 -2.036 1.547 1.00 0.00 C ATOM 494 CD LYS A 29 9.881 -1.763 3.012 1.00 0.00 C ATOM 495 CE LYS A 29 9.498 -0.345 3.404 1.00 0.00 C ATOM 496 NZ LYS A 29 9.992 0.009 4.764 1.00 0.00 N ATOM 0 H LYS A 29 7.637 -2.794 -0.523 1.00 0.00 H new ATOM 0 HA LYS A 29 9.192 -5.191 0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.254 -4.003 2.046 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.808 -3.428 0.486 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.130 -1.332 0.924 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.519 -1.868 1.356 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.338 -2.473 3.635 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.943 -1.920 3.201 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.907 0.356 2.676 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.413 -0.240 3.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.208 0.394 5.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.369 -0.842 5.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.744 0.723 4.685 1.00 0.00 H new ATOM 510 N GLU A 30 7.641 -5.597 2.084 1.00 0.00 N ATOM 511 CA GLU A 30 6.583 -5.922 3.029 1.00 0.00 C ATOM 512 C GLU A 30 7.112 -6.043 4.444 1.00 0.00 C ATOM 513 O GLU A 30 7.686 -7.064 4.825 1.00 0.00 O ATOM 514 CB GLU A 30 5.884 -7.218 2.621 1.00 0.00 C ATOM 515 CG GLU A 30 5.499 -7.264 1.152 1.00 0.00 C ATOM 516 CD GLU A 30 5.762 -8.619 0.524 1.00 0.00 C ATOM 517 OE1 GLU A 30 5.670 -9.635 1.244 1.00 0.00 O ATOM 518 OE2 GLU A 30 6.061 -8.663 -0.688 1.00 0.00 O ATOM 0 H GLU A 30 8.343 -6.327 1.967 1.00 0.00 H new ATOM 0 HA GLU A 30 5.864 -5.103 3.009 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.540 -8.060 2.843 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.987 -7.344 3.227 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.442 -7.019 1.049 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.058 -6.501 0.609 1.00 0.00 H new ATOM 525 N VAL A 31 6.884 -5.000 5.229 1.00 0.00 N ATOM 526 CA VAL A 31 7.304 -4.993 6.616 1.00 0.00 C ATOM 527 C VAL A 31 6.127 -5.369 7.497 1.00 0.00 C ATOM 528 O VAL A 31 5.267 -4.543 7.803 1.00 0.00 O ATOM 529 CB VAL A 31 7.849 -3.629 7.071 1.00 0.00 C ATOM 530 CG1 VAL A 31 8.955 -3.816 8.098 1.00 0.00 C ATOM 531 CG2 VAL A 31 8.348 -2.807 5.888 1.00 0.00 C ATOM 0 H VAL A 31 6.410 -4.149 4.926 1.00 0.00 H new ATOM 0 HA VAL A 31 8.114 -5.716 6.708 1.00 0.00 H new ATOM 0 HB VAL A 31 7.030 -3.079 7.535 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.330 -2.841 8.410 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.561 -4.348 8.964 1.00 0.00 H new ATOM 0 HG13 VAL A 31 9.767 -4.393 7.657 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.726 -1.849 6.244 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.148 -3.347 5.381 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.527 -2.636 5.191 1.00 0.00 H new ATOM 541 N ASP A 32 6.092 -6.627 7.877 1.00 0.00 N ATOM 542 CA ASP A 32 5.014 -7.155 8.706 1.00 0.00 C ATOM 543 C ASP A 32 4.963 -6.457 10.061 1.00 0.00 C ATOM 544 O ASP A 32 3.947 -6.511 10.754 1.00 0.00 O ATOM 545 CB ASP A 32 5.188 -8.662 8.904 1.00 0.00 C ATOM 546 CG ASP A 32 3.864 -9.400 8.914 1.00 0.00 C ATOM 547 OD1 ASP A 32 3.170 -9.359 9.951 1.00 0.00 O ATOM 548 OD2 ASP A 32 3.521 -10.018 7.884 1.00 0.00 O ATOM 0 H ASP A 32 6.802 -7.315 7.626 1.00 0.00 H new ATOM 0 HA ASP A 32 4.073 -6.965 8.190 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.817 -9.060 8.108 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.710 -8.844 9.843 1.00 0.00 H new ATOM 553 N LYS A 33 6.050 -5.787 10.431 1.00 0.00 N ATOM 554 CA LYS A 33 6.096 -5.069 11.698 1.00 0.00 C ATOM 555 C LYS A 33 5.021 -3.987 11.724 1.00 0.00 C ATOM 556 O LYS A 33 4.217 -3.919 12.654 1.00 0.00 O ATOM 557 CB LYS A 33 7.479 -4.448 11.912 1.00 0.00 C ATOM 558 CG LYS A 33 8.132 -4.856 13.222 1.00 0.00 C ATOM 559 CD LYS A 33 7.262 -4.496 14.416 1.00 0.00 C ATOM 560 CE LYS A 33 7.263 -5.601 15.460 1.00 0.00 C ATOM 561 NZ LYS A 33 6.156 -5.439 16.443 1.00 0.00 N ATOM 0 H LYS A 33 6.904 -5.727 9.876 1.00 0.00 H new ATOM 0 HA LYS A 33 5.906 -5.775 12.507 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.129 -4.736 11.086 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.389 -3.362 11.883 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.319 -5.930 13.217 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.100 -4.365 13.315 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.623 -3.570 14.864 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.241 -4.311 14.081 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.170 -6.568 14.965 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.218 -5.602 15.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.192 -6.212 17.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.258 -4.528 16.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.243 -5.463 15.945 1.00 0.00 H new ATOM 575 N ASN A 34 5.009 -3.150 10.687 1.00 0.00 N ATOM 576 CA ASN A 34 4.029 -2.070 10.572 1.00 0.00 C ATOM 577 C ASN A 34 4.420 -1.087 9.467 1.00 0.00 C ATOM 578 O ASN A 34 4.239 0.122 9.611 1.00 0.00 O ATOM 579 CB ASN A 34 3.884 -1.326 11.906 1.00 0.00 C ATOM 580 CG ASN A 34 2.504 -1.490 12.512 1.00 0.00 C ATOM 581 OD1 ASN A 34 1.614 -0.549 12.219 1.00 0.00 O flip ATOM 582 ND2 ASN A 34 2.241 -2.451 13.234 1.00 0.00 N flip ATOM 0 H ASN A 34 5.670 -3.200 9.911 1.00 0.00 H new ATOM 0 HA ASN A 34 3.070 -2.519 10.312 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.632 -1.695 12.608 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.087 -0.266 11.752 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.956 -3.151 13.432 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.308 -2.548 13.634 1.00 0.00 H new ATOM 589 N TRP A 35 4.960 -1.606 8.366 1.00 0.00 N ATOM 590 CA TRP A 35 5.373 -0.755 7.255 1.00 0.00 C ATOM 591 C TRP A 35 5.474 -1.541 5.948 1.00 0.00 C ATOM 592 O TRP A 35 5.509 -2.771 5.948 1.00 0.00 O ATOM 593 CB TRP A 35 6.719 -0.101 7.575 1.00 0.00 C ATOM 594 CG TRP A 35 6.664 1.396 7.591 1.00 0.00 C ATOM 595 CD1 TRP A 35 5.951 2.200 6.750 1.00 0.00 C ATOM 596 CD2 TRP A 35 7.351 2.268 8.496 1.00 0.00 C ATOM 597 NE1 TRP A 35 6.152 3.519 7.076 1.00 0.00 N ATOM 598 CE2 TRP A 35 7.007 3.587 8.144 1.00 0.00 C ATOM 599 CE3 TRP A 35 8.222 2.062 9.569 1.00 0.00 C ATOM 600 CZ2 TRP A 35 7.505 4.694 8.828 1.00 0.00 C ATOM 601 CZ3 TRP A 35 8.715 3.162 10.247 1.00 0.00 C ATOM 602 CH2 TRP A 35 8.355 4.463 9.875 1.00 0.00 C ATOM 0 H TRP A 35 5.120 -2.603 8.221 1.00 0.00 H new ATOM 0 HA TRP A 35 4.612 0.014 7.122 1.00 0.00 H new ATOM 0 HB2 TRP A 35 7.065 -0.455 8.546 1.00 0.00 H new ATOM 0 HB3 TRP A 35 7.455 -0.422 6.838 1.00 0.00 H new ATOM 0 HD1 TRP A 35 5.321 1.850 5.946 1.00 0.00 H new ATOM 0 HE1 TRP A 35 5.733 4.318 6.600 1.00 0.00 H new ATOM 0 HE3 TRP A 35 8.505 1.062 9.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 7.230 5.698 8.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 9.389 3.015 11.078 1.00 0.00 H new ATOM 0 HH2 TRP A 35 8.756 5.301 10.426 1.00 0.00 H new ATOM 613 N LEU A 36 5.527 -0.809 4.838 1.00 0.00 N ATOM 614 CA LEU A 36 5.637 -1.404 3.512 1.00 0.00 C ATOM 615 C LEU A 36 5.971 -0.318 2.490 1.00 0.00 C ATOM 616 O LEU A 36 5.779 0.868 2.757 1.00 0.00 O ATOM 617 CB LEU A 36 4.333 -2.112 3.133 1.00 0.00 C ATOM 618 CG LEU A 36 3.286 -1.223 2.464 1.00 0.00 C ATOM 619 CD1 LEU A 36 3.503 -1.191 0.962 1.00 0.00 C ATOM 620 CD2 LEU A 36 1.882 -1.702 2.800 1.00 0.00 C ATOM 0 H LEU A 36 5.495 0.210 4.834 1.00 0.00 H new ATOM 0 HA LEU A 36 6.436 -2.145 3.519 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.568 -2.939 2.462 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.898 -2.546 4.033 1.00 0.00 H new ATOM 0 HG LEU A 36 3.396 -0.208 2.847 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.750 -0.554 0.499 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.495 -0.795 0.746 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.420 -2.201 0.561 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.151 -1.056 2.314 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.753 -2.725 2.448 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.735 -1.669 3.880 1.00 0.00 H new ATOM 632 N GLU A 37 6.470 -0.716 1.325 1.00 0.00 N ATOM 633 CA GLU A 37 6.822 0.250 0.288 1.00 0.00 C ATOM 634 C GLU A 37 5.901 0.127 -0.921 1.00 0.00 C ATOM 635 O GLU A 37 5.642 -0.971 -1.412 1.00 0.00 O ATOM 636 CB GLU A 37 8.278 0.065 -0.142 1.00 0.00 C ATOM 637 CG GLU A 37 8.730 1.053 -1.207 1.00 0.00 C ATOM 638 CD GLU A 37 9.383 2.289 -0.618 1.00 0.00 C ATOM 639 OE1 GLU A 37 9.279 2.488 0.611 1.00 0.00 O ATOM 640 OE2 GLU A 37 9.999 3.057 -1.386 1.00 0.00 O ATOM 0 H GLU A 37 6.639 -1.690 1.075 1.00 0.00 H new ATOM 0 HA GLU A 37 6.698 1.248 0.709 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.922 0.166 0.732 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.410 -0.949 -0.520 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.433 0.561 -1.879 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.871 1.352 -1.808 1.00 0.00 H new ATOM 647 N GLY A 38 5.412 1.269 -1.396 1.00 0.00 N ATOM 648 CA GLY A 38 4.527 1.282 -2.544 1.00 0.00 C ATOM 649 C GLY A 38 4.709 2.523 -3.396 1.00 0.00 C ATOM 650 O GLY A 38 5.228 3.535 -2.925 1.00 0.00 O ATOM 0 H GLY A 38 5.615 2.188 -1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.711 0.396 -3.152 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.493 1.226 -2.204 1.00 0.00 H new ATOM 654 N GLU A 39 4.285 2.446 -4.652 1.00 0.00 N ATOM 655 CA GLU A 39 4.406 3.572 -5.570 1.00 0.00 C ATOM 656 C GLU A 39 3.287 3.547 -6.607 1.00 0.00 C ATOM 657 O GLU A 39 2.758 2.486 -6.936 1.00 0.00 O ATOM 658 CB GLU A 39 5.770 3.541 -6.264 1.00 0.00 C ATOM 659 CG GLU A 39 6.803 4.449 -5.616 1.00 0.00 C ATOM 660 CD GLU A 39 8.169 3.798 -5.518 1.00 0.00 C ATOM 661 OE1 GLU A 39 8.933 3.870 -6.504 1.00 0.00 O ATOM 662 OE2 GLU A 39 8.476 3.218 -4.455 1.00 0.00 O ATOM 0 H GLU A 39 3.854 1.615 -5.058 1.00 0.00 H new ATOM 0 HA GLU A 39 4.321 4.495 -4.996 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.146 2.518 -6.263 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.645 3.833 -7.307 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.884 5.371 -6.192 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.464 4.726 -4.618 1.00 0.00 H new ATOM 669 N HIS A 40 2.927 4.722 -7.117 1.00 0.00 N ATOM 670 CA HIS A 40 1.866 4.825 -8.113 1.00 0.00 C ATOM 671 C HIS A 40 2.145 5.947 -9.109 1.00 0.00 C ATOM 672 O HIS A 40 2.376 7.093 -8.723 1.00 0.00 O ATOM 673 CB HIS A 40 0.519 5.060 -7.426 1.00 0.00 C ATOM 674 CG HIS A 40 0.431 6.373 -6.711 1.00 0.00 C ATOM 675 ND1 HIS A 40 -0.588 7.278 -6.922 1.00 0.00 N ATOM 676 CD2 HIS A 40 1.244 6.933 -5.783 1.00 0.00 C ATOM 677 CE1 HIS A 40 -0.398 8.338 -6.156 1.00 0.00 C ATOM 678 NE2 HIS A 40 0.706 8.153 -5.455 1.00 0.00 N ATOM 0 H HIS A 40 3.353 5.612 -6.858 1.00 0.00 H new ATOM 0 HA HIS A 40 1.832 3.885 -8.663 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -0.274 5.008 -8.172 1.00 0.00 H new ATOM 0 HB3 HIS A 40 0.339 4.255 -6.713 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -1.367 7.149 -7.568 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.147 6.501 -5.377 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -1.037 9.208 -6.111 1.00 0.00 H new ATOM 687 N HIS A 41 2.116 5.608 -10.395 1.00 0.00 N ATOM 688 CA HIS A 41 2.357 6.580 -11.459 1.00 0.00 C ATOM 689 C HIS A 41 3.665 7.336 -11.238 1.00 0.00 C ATOM 690 O HIS A 41 3.754 8.533 -11.510 1.00 0.00 O ATOM 691 CB HIS A 41 1.192 7.568 -11.544 1.00 0.00 C ATOM 692 CG HIS A 41 0.834 7.951 -12.947 1.00 0.00 C ATOM 693 ND1 HIS A 41 1.739 7.928 -13.988 1.00 0.00 N ATOM 694 CD2 HIS A 41 -0.339 8.366 -13.480 1.00 0.00 C ATOM 695 CE1 HIS A 41 1.138 8.314 -15.100 1.00 0.00 C ATOM 696 NE2 HIS A 41 -0.123 8.585 -14.819 1.00 0.00 N ATOM 0 H HIS A 41 1.927 4.662 -10.727 1.00 0.00 H new ATOM 0 HA HIS A 41 2.437 6.033 -12.399 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.318 7.130 -11.061 1.00 0.00 H new ATOM 0 HB3 HIS A 41 1.448 8.468 -10.984 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -1.271 8.500 -12.951 1.00 0.00 H new ATOM 0 HE1 HIS A 41 1.600 8.394 -16.073 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -0.824 8.905 -15.488 1.00 0.00 H new ATOM 705 N GLY A 42 4.678 6.630 -10.746 1.00 0.00 N ATOM 706 CA GLY A 42 5.966 7.253 -10.502 1.00 0.00 C ATOM 707 C GLY A 42 6.033 7.979 -9.169 1.00 0.00 C ATOM 708 O GLY A 42 7.111 8.381 -8.732 1.00 0.00 O ATOM 0 H GLY A 42 4.630 5.638 -10.512 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.744 6.490 -10.533 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.180 7.959 -11.305 1.00 0.00 H new ATOM 712 N ARG A 43 4.884 8.147 -8.520 1.00 0.00 N ATOM 713 CA ARG A 43 4.829 8.828 -7.233 1.00 0.00 C ATOM 714 C ARG A 43 5.217 7.881 -6.104 1.00 0.00 C ATOM 715 O ARG A 43 5.092 6.663 -6.233 1.00 0.00 O ATOM 716 CB ARG A 43 3.427 9.389 -6.987 1.00 0.00 C ATOM 717 CG ARG A 43 3.427 10.787 -6.389 1.00 0.00 C ATOM 718 CD ARG A 43 3.661 10.751 -4.887 1.00 0.00 C ATOM 719 NE ARG A 43 2.749 11.640 -4.171 1.00 0.00 N ATOM 720 CZ ARG A 43 2.805 12.968 -4.237 1.00 0.00 C ATOM 721 NH1 ARG A 43 3.726 13.564 -4.984 1.00 0.00 N ATOM 722 NH2 ARG A 43 1.938 13.703 -3.554 1.00 0.00 N ATOM 0 H ARG A 43 3.981 7.821 -8.865 1.00 0.00 H new ATOM 0 HA ARG A 43 5.542 9.653 -7.254 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.881 9.406 -7.930 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.888 8.717 -6.319 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.203 11.387 -6.865 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.474 11.273 -6.598 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.533 9.731 -4.524 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.690 11.039 -4.673 1.00 0.00 H new ATOM 0 HE ARG A 43 2.027 11.218 -3.586 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.396 13.004 -5.511 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.764 14.582 -5.031 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.228 13.251 -2.978 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.981 14.721 -3.605 1.00 0.00 H new ATOM 736 N LEU A 44 5.689 8.446 -4.999 1.00 0.00 N ATOM 737 CA LEU A 44 6.096 7.647 -3.850 1.00 0.00 C ATOM 738 C LEU A 44 4.981 7.585 -2.813 1.00 0.00 C ATOM 739 O LEU A 44 4.443 8.613 -2.400 1.00 0.00 O ATOM 740 CB LEU A 44 7.363 8.229 -3.221 1.00 0.00 C ATOM 741 CG LEU A 44 7.835 7.528 -1.943 1.00 0.00 C ATOM 742 CD1 LEU A 44 9.178 6.851 -2.166 1.00 0.00 C ATOM 743 CD2 LEU A 44 7.921 8.518 -0.790 1.00 0.00 C ATOM 0 H LEU A 44 5.799 9.452 -4.875 1.00 0.00 H new ATOM 0 HA LEU A 44 6.304 6.635 -4.196 1.00 0.00 H new ATOM 0 HB2 LEU A 44 8.166 8.189 -3.957 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.188 9.281 -2.996 1.00 0.00 H new ATOM 0 HG LEU A 44 7.104 6.762 -1.685 1.00 0.00 H new ATOM 0 HD11 LEU A 44 9.495 6.359 -1.246 1.00 0.00 H new ATOM 0 HD12 LEU A 44 9.085 6.110 -2.960 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.919 7.598 -2.452 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.258 8.001 0.109 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.628 9.308 -1.041 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.938 8.954 -0.611 1.00 0.00 H new ATOM 755 N GLY A 45 4.637 6.371 -2.396 1.00 0.00 N ATOM 756 CA GLY A 45 3.588 6.193 -1.412 1.00 0.00 C ATOM 757 C GLY A 45 3.860 5.030 -0.480 1.00 0.00 C ATOM 758 O GLY A 45 3.830 3.872 -0.896 1.00 0.00 O ATOM 0 H GLY A 45 5.068 5.506 -2.723 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.484 7.107 -0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.639 6.031 -1.923 1.00 0.00 H new ATOM 762 N ILE A 46 4.128 5.339 0.783 1.00 0.00 N ATOM 763 CA ILE A 46 4.409 4.313 1.778 1.00 0.00 C ATOM 764 C ILE A 46 3.352 4.324 2.878 1.00 0.00 C ATOM 765 O ILE A 46 2.807 5.374 3.217 1.00 0.00 O ATOM 766 CB ILE A 46 5.810 4.527 2.391 1.00 0.00 C ATOM 767 CG1 ILE A 46 6.869 4.504 1.288 1.00 0.00 C ATOM 768 CG2 ILE A 46 6.121 3.476 3.451 1.00 0.00 C ATOM 769 CD1 ILE A 46 8.273 4.749 1.793 1.00 0.00 C ATOM 0 H ILE A 46 4.157 6.293 1.142 1.00 0.00 H new ATOM 0 HA ILE A 46 4.384 3.343 1.282 1.00 0.00 H new ATOM 0 HB ILE A 46 5.823 5.501 2.880 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.836 3.538 0.784 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.622 5.260 0.543 1.00 0.00 H new ATOM 0 HG21 ILE A 46 7.114 3.656 3.862 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.382 3.535 4.250 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.089 2.484 3.000 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.971 4.718 0.956 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.322 5.727 2.271 1.00 0.00 H new ATOM 0 HD13 ILE A 46 8.539 3.978 2.516 1.00 0.00 H new ATOM 781 N PHE A 47 3.060 3.149 3.430 1.00 0.00 N ATOM 782 CA PHE A 47 2.062 3.031 4.487 1.00 0.00 C ATOM 783 C PHE A 47 2.239 1.732 5.270 1.00 0.00 C ATOM 784 O PHE A 47 2.858 0.784 4.785 1.00 0.00 O ATOM 785 CB PHE A 47 0.651 3.095 3.896 1.00 0.00 C ATOM 786 CG PHE A 47 0.499 2.325 2.614 1.00 0.00 C ATOM 787 CD1 PHE A 47 0.938 2.860 1.413 1.00 0.00 C ATOM 788 CD2 PHE A 47 -0.082 1.067 2.610 1.00 0.00 C ATOM 789 CE1 PHE A 47 0.801 2.155 0.233 1.00 0.00 C ATOM 790 CE2 PHE A 47 -0.223 0.357 1.432 1.00 0.00 C ATOM 791 CZ PHE A 47 0.220 0.902 0.243 1.00 0.00 C ATOM 0 H PHE A 47 3.499 2.268 3.163 1.00 0.00 H new ATOM 0 HA PHE A 47 2.201 3.866 5.173 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -0.058 2.709 4.628 1.00 0.00 H new ATOM 0 HB3 PHE A 47 0.388 4.138 3.717 1.00 0.00 H new ATOM 0 HD1 PHE A 47 1.393 3.840 1.400 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.429 0.636 3.538 1.00 0.00 H new ATOM 0 HE1 PHE A 47 1.148 2.583 -0.696 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.679 -0.622 1.442 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.112 0.349 -0.678 1.00 0.00 H new ATOM 801 N PRO A 48 1.692 1.672 6.497 1.00 0.00 N ATOM 802 CA PRO A 48 1.788 0.481 7.349 1.00 0.00 C ATOM 803 C PRO A 48 1.254 -0.767 6.655 1.00 0.00 C ATOM 804 O PRO A 48 0.213 -0.726 5.998 1.00 0.00 O ATOM 805 CB PRO A 48 0.918 0.832 8.559 1.00 0.00 C ATOM 806 CG PRO A 48 0.880 2.321 8.585 1.00 0.00 C ATOM 807 CD PRO A 48 0.938 2.758 7.149 1.00 0.00 C ATOM 0 HA PRO A 48 2.821 0.248 7.607 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -0.083 0.413 8.460 1.00 0.00 H new ATOM 0 HB3 PRO A 48 1.342 0.431 9.480 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -0.029 2.680 9.066 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.720 2.724 9.150 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.058 2.870 6.721 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.441 3.719 7.040 1.00 0.00 H new ATOM 815 N ALA A 49 1.970 -1.876 6.805 1.00 0.00 N ATOM 816 CA ALA A 49 1.565 -3.135 6.192 1.00 0.00 C ATOM 817 C ALA A 49 0.230 -3.616 6.754 1.00 0.00 C ATOM 818 O ALA A 49 -0.527 -4.309 6.074 1.00 0.00 O ATOM 819 CB ALA A 49 2.638 -4.192 6.401 1.00 0.00 C ATOM 0 H ALA A 49 2.833 -1.928 7.346 1.00 0.00 H new ATOM 0 HA ALA A 49 1.439 -2.966 5.123 1.00 0.00 H new ATOM 0 HB1 ALA A 49 2.323 -5.127 5.938 1.00 0.00 H new ATOM 0 HB2 ALA A 49 3.571 -3.859 5.946 1.00 0.00 H new ATOM 0 HB3 ALA A 49 2.791 -4.349 7.469 1.00 0.00 H new ATOM 825 N ASN A 50 -0.050 -3.246 7.999 1.00 0.00 N ATOM 826 CA ASN A 50 -1.292 -3.641 8.654 1.00 0.00 C ATOM 827 C ASN A 50 -2.504 -3.010 7.972 1.00 0.00 C ATOM 828 O ASN A 50 -3.624 -3.505 8.097 1.00 0.00 O ATOM 829 CB ASN A 50 -1.258 -3.245 10.133 1.00 0.00 C ATOM 830 CG ASN A 50 -1.592 -4.405 11.050 1.00 0.00 C ATOM 831 OD1 ASN A 50 -2.760 -4.665 11.341 1.00 0.00 O ATOM 832 ND2 ASN A 50 -0.565 -5.108 11.513 1.00 0.00 N ATOM 0 H ASN A 50 0.566 -2.673 8.575 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.384 -4.724 8.573 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.268 -2.863 10.381 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.965 -2.434 10.305 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -0.728 -5.899 12.136 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.387 -4.857 11.246 1.00 0.00 H new ATOM 839 N TYR A 51 -2.277 -1.913 7.255 1.00 0.00 N ATOM 840 CA TYR A 51 -3.356 -1.218 6.562 1.00 0.00 C ATOM 841 C TYR A 51 -3.420 -1.626 5.093 1.00 0.00 C ATOM 842 O TYR A 51 -3.841 -0.843 4.240 1.00 0.00 O ATOM 843 CB TYR A 51 -3.170 0.295 6.675 1.00 0.00 C ATOM 844 CG TYR A 51 -3.462 0.838 8.056 1.00 0.00 C ATOM 845 CD1 TYR A 51 -2.691 0.463 9.149 1.00 0.00 C ATOM 846 CD2 TYR A 51 -4.511 1.725 8.267 1.00 0.00 C ATOM 847 CE1 TYR A 51 -2.956 0.956 10.412 1.00 0.00 C ATOM 848 CE2 TYR A 51 -4.782 2.223 9.527 1.00 0.00 C ATOM 849 CZ TYR A 51 -4.002 1.835 10.596 1.00 0.00 C ATOM 850 OH TYR A 51 -4.270 2.328 11.852 1.00 0.00 O ATOM 0 H TYR A 51 -1.357 -1.487 7.139 1.00 0.00 H new ATOM 0 HA TYR A 51 -4.296 -1.500 7.036 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.145 0.548 6.403 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -3.822 0.788 5.954 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -1.871 -0.225 9.009 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -5.125 2.030 7.432 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -2.347 0.654 11.251 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -5.600 2.912 9.674 1.00 0.00 H new ATOM 0 HH TYR A 51 -5.038 2.935 11.808 1.00 0.00 H new ATOM 860 N VAL A 52 -3.006 -2.854 4.803 1.00 0.00 N ATOM 861 CA VAL A 52 -3.022 -3.362 3.437 1.00 0.00 C ATOM 862 C VAL A 52 -3.099 -4.886 3.419 1.00 0.00 C ATOM 863 O VAL A 52 -2.698 -5.549 4.375 1.00 0.00 O ATOM 864 CB VAL A 52 -1.776 -2.906 2.651 1.00 0.00 C ATOM 865 CG1 VAL A 52 -0.506 -3.430 3.303 1.00 0.00 C ATOM 866 CG2 VAL A 52 -1.864 -3.354 1.200 1.00 0.00 C ATOM 0 H VAL A 52 -2.655 -3.516 5.495 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.910 -2.952 2.956 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.740 -1.817 2.669 1.00 0.00 H new ATOM 0 HG11 VAL A 52 0.360 -3.096 2.732 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.437 -3.050 4.322 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.530 -4.520 3.323 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -0.976 -3.023 0.662 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.929 -4.441 1.158 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.751 -2.920 0.738 1.00 0.00 H new ATOM 876 N GLU A 53 -3.615 -5.433 2.324 1.00 0.00 N ATOM 877 CA GLU A 53 -3.743 -6.878 2.179 1.00 0.00 C ATOM 878 C GLU A 53 -3.055 -7.359 0.905 1.00 0.00 C ATOM 879 O GLU A 53 -3.401 -6.932 -0.197 1.00 0.00 O ATOM 880 CB GLU A 53 -5.218 -7.281 2.160 1.00 0.00 C ATOM 881 CG GLU A 53 -5.999 -6.789 3.368 1.00 0.00 C ATOM 882 CD GLU A 53 -6.336 -7.904 4.339 1.00 0.00 C ATOM 883 OE1 GLU A 53 -7.363 -8.583 4.130 1.00 0.00 O ATOM 884 OE2 GLU A 53 -5.573 -8.097 5.309 1.00 0.00 O ATOM 0 H GLU A 53 -3.951 -4.897 1.524 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.257 -7.349 3.033 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.681 -6.890 1.254 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.289 -8.368 2.110 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.418 -6.025 3.885 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.921 -6.315 3.031 1.00 0.00 H new ATOM 891 N VAL A 54 -2.081 -8.248 1.063 1.00 0.00 N ATOM 892 CA VAL A 54 -1.345 -8.785 -0.075 1.00 0.00 C ATOM 893 C VAL A 54 -2.168 -9.837 -0.813 1.00 0.00 C ATOM 894 O VAL A 54 -2.467 -10.900 -0.269 1.00 0.00 O ATOM 895 CB VAL A 54 -0.005 -9.406 0.366 1.00 0.00 C ATOM 896 CG1 VAL A 54 -0.237 -10.567 1.321 1.00 0.00 C ATOM 897 CG2 VAL A 54 0.802 -9.855 -0.845 1.00 0.00 C ATOM 0 H VAL A 54 -1.783 -8.612 1.968 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.144 -7.951 -0.747 1.00 0.00 H new ATOM 0 HB VAL A 54 0.568 -8.643 0.894 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.722 -10.990 1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.767 -10.211 2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.833 -11.333 0.825 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.744 -10.291 -0.513 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.235 -10.599 -1.404 1.00 0.00 H new ATOM 0 HG23 VAL A 54 1.005 -8.997 -1.486 1.00 0.00 H new ATOM 907 N LEU A 55 -2.532 -9.532 -2.054 1.00 0.00 N ATOM 908 CA LEU A 55 -3.320 -10.451 -2.867 1.00 0.00 C ATOM 909 C LEU A 55 -3.328 -10.015 -4.330 1.00 0.00 C ATOM 910 O LEU A 55 -4.280 -9.388 -4.795 1.00 0.00 O ATOM 911 CB LEU A 55 -4.753 -10.536 -2.337 1.00 0.00 C ATOM 912 CG LEU A 55 -5.369 -9.200 -1.912 1.00 0.00 C ATOM 913 CD1 LEU A 55 -6.390 -8.728 -2.938 1.00 0.00 C ATOM 914 CD2 LEU A 55 -6.010 -9.321 -0.536 1.00 0.00 C ATOM 0 H LEU A 55 -2.294 -8.656 -2.519 1.00 0.00 H new ATOM 0 HA LEU A 55 -2.860 -11.437 -2.805 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.383 -10.980 -3.108 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.768 -11.213 -1.483 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.572 -8.458 -1.857 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.816 -7.777 -2.617 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.902 -8.599 -3.904 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.184 -9.469 -3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.442 -8.362 -0.250 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.793 -10.078 -0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.253 -9.609 0.194 1.00 0.00 H new ATOM 926 N PRO A 56 -2.261 -10.344 -5.077 1.00 0.00 N ATOM 927 CA PRO A 56 -2.147 -9.984 -6.495 1.00 0.00 C ATOM 928 C PRO A 56 -3.315 -10.513 -7.320 1.00 0.00 C ATOM 929 O PRO A 56 -3.680 -11.684 -7.218 1.00 0.00 O ATOM 930 CB PRO A 56 -0.839 -10.651 -6.933 1.00 0.00 C ATOM 931 CG PRO A 56 -0.064 -10.839 -5.674 1.00 0.00 C ATOM 932 CD PRO A 56 -1.083 -11.090 -4.600 1.00 0.00 C ATOM 0 HA PRO A 56 -2.157 -8.904 -6.641 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -1.028 -11.604 -7.427 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -0.295 -10.027 -7.642 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.627 -11.678 -5.761 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.534 -9.956 -5.447 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -1.297 -12.153 -4.488 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -0.743 -10.729 -3.629 1.00 0.00 H new ATOM 940 N LEU A 57 -3.898 -9.642 -8.137 1.00 0.00 N ATOM 941 CA LEU A 57 -5.026 -10.023 -8.979 1.00 0.00 C ATOM 942 C LEU A 57 -4.578 -10.250 -10.419 1.00 0.00 C ATOM 943 O LEU A 57 -3.986 -9.368 -11.042 1.00 0.00 O ATOM 944 CB LEU A 57 -6.110 -8.944 -8.934 1.00 0.00 C ATOM 945 CG LEU A 57 -6.725 -8.701 -7.555 1.00 0.00 C ATOM 946 CD1 LEU A 57 -5.932 -7.648 -6.795 1.00 0.00 C ATOM 947 CD2 LEU A 57 -8.181 -8.281 -7.687 1.00 0.00 C ATOM 0 H LEU A 57 -3.608 -8.669 -8.234 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.436 -10.957 -8.594 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.684 -8.008 -9.295 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.905 -9.221 -9.626 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.686 -9.633 -6.992 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -6.384 -7.488 -5.816 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.904 -7.988 -6.669 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.939 -6.713 -7.355 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -8.602 -8.112 -6.696 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -8.243 -7.361 -8.269 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -8.742 -9.068 -8.191 1.00 0.00 H new ATOM 959 N GLU A 58 -4.863 -11.438 -10.942 1.00 0.00 N ATOM 960 CA GLU A 58 -4.490 -11.782 -12.309 1.00 0.00 C ATOM 961 C GLU A 58 -5.230 -13.032 -12.776 1.00 0.00 C ATOM 962 O GLU A 58 -4.690 -14.138 -12.730 1.00 0.00 O ATOM 963 CB GLU A 58 -2.978 -11.998 -12.408 1.00 0.00 C ATOM 964 CG GLU A 58 -2.244 -10.854 -13.091 1.00 0.00 C ATOM 965 CD GLU A 58 -1.252 -11.335 -14.131 1.00 0.00 C ATOM 966 OE1 GLU A 58 -1.680 -11.633 -15.266 1.00 0.00 O ATOM 967 OE2 GLU A 58 -0.048 -11.415 -13.811 1.00 0.00 O ATOM 0 H GLU A 58 -5.351 -12.179 -10.439 1.00 0.00 H new ATOM 0 HA GLU A 58 -4.773 -10.953 -12.958 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -2.572 -12.132 -11.405 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.786 -12.921 -12.956 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -2.970 -10.193 -13.565 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -1.719 -10.264 -12.340 1.00 0.00 H new TER 974 GLU A 58