USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 472 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 1 LYS N :NH3+ 146:sc= 0.00575 (180deg=0) 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 10 GLN : amide:sc= -0.101 K(o=-0.1,f=-2.1!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00292 USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.59) 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= -0.158 X(o=-0.16,f=-0.52) USER MOD Single : A 29 LYS NZ :NH3+ -156:sc= -1.65 (180deg=-3.21!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= -1.44! F(o=-2.2,f=-1.4!) USER MOD Single : A 40 HIS : no HD1:sc= -0.982 K(o=-0.98,f=-2.9!) USER MOD Single : A 41 HIS : no HD1:sc=-0.00836 X(o=-0.0084,f=-0.097) USER MOD Single : A 50 ASN : amide:sc= -0.0321 X(o=-0.032,f=0) USER MOD Single : A 51 TYR OH : rot 140:sc= -1.7 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 1 3.703 -7.281 -7.669 1.00 0.00 N ATOM 21 CA LYS A 1 2.708 -7.543 -6.635 1.00 0.00 C ATOM 22 C LYS A 1 1.823 -6.321 -6.410 1.00 0.00 C ATOM 23 O LYS A 1 2.308 -5.190 -6.367 1.00 0.00 O ATOM 24 CB LYS A 1 3.395 -7.941 -5.327 1.00 0.00 C ATOM 25 CG LYS A 1 3.422 -9.442 -5.087 1.00 0.00 C ATOM 26 CD LYS A 1 4.740 -10.056 -5.534 1.00 0.00 C ATOM 27 CE LYS A 1 4.523 -11.180 -6.534 1.00 0.00 C ATOM 28 NZ LYS A 1 3.941 -12.391 -5.892 1.00 0.00 N ATOM 0 H1 LYS A 1 4.582 -7.789 -7.442 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.342 -7.607 -8.588 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.895 -6.260 -7.715 1.00 0.00 H new ATOM 0 HA LYS A 1 2.078 -8.367 -6.971 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.418 -7.564 -5.334 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.883 -7.457 -4.495 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.266 -9.645 -4.027 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.599 -9.912 -5.626 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.367 -9.286 -5.982 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.277 -10.439 -4.666 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.860 -10.836 -7.328 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.473 -11.438 -7.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.809 -13.134 -6.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.585 -12.735 -5.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 3.022 -12.151 -5.468 1.00 0.00 H new ATOM 42 N ALA A 2 0.524 -6.557 -6.266 1.00 0.00 N ATOM 43 CA ALA A 2 -0.431 -5.478 -6.044 1.00 0.00 C ATOM 44 C ALA A 2 -1.363 -5.805 -4.882 1.00 0.00 C ATOM 45 O ALA A 2 -1.625 -6.972 -4.593 1.00 0.00 O ATOM 46 CB ALA A 2 -1.234 -5.216 -7.308 1.00 0.00 C ATOM 0 H ALA A 2 0.108 -7.488 -6.299 1.00 0.00 H new ATOM 0 HA ALA A 2 0.127 -4.577 -5.789 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.943 -4.408 -7.128 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.559 -4.933 -8.116 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.776 -6.119 -7.588 1.00 0.00 H new ATOM 52 N ALA A 3 -1.862 -4.767 -4.220 1.00 0.00 N ATOM 53 CA ALA A 3 -2.765 -4.945 -3.091 1.00 0.00 C ATOM 54 C ALA A 3 -3.930 -3.963 -3.160 1.00 0.00 C ATOM 55 O ALA A 3 -3.753 -2.799 -3.521 1.00 0.00 O ATOM 56 CB ALA A 3 -2.009 -4.782 -1.781 1.00 0.00 C ATOM 0 H ALA A 3 -1.656 -3.794 -4.446 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.173 -5.955 -3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.696 -4.917 -0.945 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.216 -5.527 -1.723 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.573 -3.784 -1.734 1.00 0.00 H new ATOM 62 N ARG A 4 -5.121 -4.441 -2.815 1.00 0.00 N ATOM 63 CA ARG A 4 -6.316 -3.606 -2.840 1.00 0.00 C ATOM 64 C ARG A 4 -6.682 -3.133 -1.437 1.00 0.00 C ATOM 65 O ARG A 4 -6.984 -3.940 -0.558 1.00 0.00 O ATOM 66 CB ARG A 4 -7.487 -4.377 -3.453 1.00 0.00 C ATOM 67 CG ARG A 4 -8.501 -3.486 -4.154 1.00 0.00 C ATOM 68 CD ARG A 4 -8.931 -4.073 -5.490 1.00 0.00 C ATOM 69 NE ARG A 4 -9.243 -5.497 -5.389 1.00 0.00 N ATOM 70 CZ ARG A 4 -10.391 -5.972 -4.911 1.00 0.00 C ATOM 71 NH1 ARG A 4 -11.337 -5.142 -4.490 1.00 0.00 N ATOM 72 NH2 ARG A 4 -10.594 -7.281 -4.854 1.00 0.00 N ATOM 0 H ARG A 4 -5.284 -5.402 -2.515 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.104 -2.730 -3.453 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.099 -5.104 -4.167 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.992 -4.940 -2.668 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.374 -3.355 -3.515 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.070 -2.497 -4.312 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.805 -3.536 -5.857 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.137 -3.927 -6.222 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.540 -6.166 -5.703 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.187 -4.134 -4.532 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.215 -5.512 -4.125 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.871 -7.924 -5.176 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.474 -7.645 -4.488 1.00 0.00 H new ATOM 86 N LEU A 5 -6.653 -1.819 -1.235 1.00 0.00 N ATOM 87 CA LEU A 5 -6.983 -1.238 0.061 1.00 0.00 C ATOM 88 C LEU A 5 -8.422 -1.558 0.451 1.00 0.00 C ATOM 89 O LEU A 5 -9.278 -1.760 -0.410 1.00 0.00 O ATOM 90 CB LEU A 5 -6.776 0.278 0.032 1.00 0.00 C ATOM 91 CG LEU A 5 -6.414 0.908 1.378 1.00 0.00 C ATOM 92 CD1 LEU A 5 -4.909 0.881 1.593 1.00 0.00 C ATOM 93 CD2 LEU A 5 -6.941 2.333 1.456 1.00 0.00 C ATOM 0 H LEU A 5 -6.404 -1.137 -1.952 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.318 -1.675 0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.987 0.508 -0.684 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.688 0.747 -0.338 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.883 0.324 2.170 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.671 1.333 2.556 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.558 -0.151 1.580 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.418 1.441 0.797 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.675 2.767 2.420 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.500 2.928 0.656 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.026 2.326 1.348 1.00 0.00 H new ATOM 105 N LYS A 6 -8.682 -1.601 1.753 1.00 0.00 N ATOM 106 CA LYS A 6 -10.020 -1.896 2.256 1.00 0.00 C ATOM 107 C LYS A 6 -10.425 -0.924 3.364 1.00 0.00 C ATOM 108 O LYS A 6 -11.431 -1.133 4.043 1.00 0.00 O ATOM 109 CB LYS A 6 -10.082 -3.333 2.776 1.00 0.00 C ATOM 110 CG LYS A 6 -10.543 -4.337 1.732 1.00 0.00 C ATOM 111 CD LYS A 6 -11.195 -5.549 2.377 1.00 0.00 C ATOM 112 CE LYS A 6 -12.147 -6.247 1.419 1.00 0.00 C ATOM 113 NZ LYS A 6 -13.422 -6.633 2.086 1.00 0.00 N ATOM 0 H LYS A 6 -7.985 -1.436 2.479 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.721 -1.780 1.430 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.095 -3.623 3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.758 -3.373 3.630 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.250 -3.860 1.054 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.691 -4.657 1.132 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.424 -6.249 2.700 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.738 -5.239 3.270 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.362 -5.589 0.577 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.666 -7.137 1.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.044 -7.106 1.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.219 -7.281 2.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.894 -5.782 2.451 1.00 0.00 H new ATOM 127 N PHE A 7 -9.642 0.137 3.545 1.00 0.00 N ATOM 128 CA PHE A 7 -9.930 1.131 4.572 1.00 0.00 C ATOM 129 C PHE A 7 -9.338 2.486 4.199 1.00 0.00 C ATOM 130 O PHE A 7 -8.122 2.676 4.245 1.00 0.00 O ATOM 131 CB PHE A 7 -9.375 0.677 5.924 1.00 0.00 C ATOM 132 CG PHE A 7 -9.714 -0.746 6.267 1.00 0.00 C ATOM 133 CD1 PHE A 7 -8.930 -1.790 5.801 1.00 0.00 C ATOM 134 CD2 PHE A 7 -10.815 -1.039 7.055 1.00 0.00 C ATOM 135 CE1 PHE A 7 -9.239 -3.100 6.116 1.00 0.00 C ATOM 136 CE2 PHE A 7 -11.129 -2.347 7.373 1.00 0.00 C ATOM 137 CZ PHE A 7 -10.340 -3.379 6.902 1.00 0.00 C ATOM 0 H PHE A 7 -8.805 0.329 2.994 1.00 0.00 H new ATOM 0 HA PHE A 7 -11.013 1.234 4.647 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.291 0.792 5.919 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.762 1.332 6.705 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -8.069 -1.578 5.185 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -11.435 -0.236 7.425 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.620 -3.905 5.748 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -11.990 -2.562 7.989 1.00 0.00 H new ATOM 0 HZ PHE A 7 -10.584 -4.402 7.148 1.00 0.00 H new ATOM 147 N ASP A 8 -10.203 3.426 3.830 1.00 0.00 N ATOM 148 CA ASP A 8 -9.763 4.765 3.450 1.00 0.00 C ATOM 149 C ASP A 8 -8.940 5.406 4.564 1.00 0.00 C ATOM 150 O ASP A 8 -9.462 5.714 5.636 1.00 0.00 O ATOM 151 CB ASP A 8 -10.968 5.647 3.120 1.00 0.00 C ATOM 152 CG ASP A 8 -12.007 5.643 4.225 1.00 0.00 C ATOM 153 OD1 ASP A 8 -11.833 6.397 5.206 1.00 0.00 O ATOM 154 OD2 ASP A 8 -12.994 4.887 4.109 1.00 0.00 O ATOM 0 H ASP A 8 -11.212 3.286 3.786 1.00 0.00 H new ATOM 0 HA ASP A 8 -9.134 4.674 2.564 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.630 6.669 2.946 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.426 5.301 2.193 1.00 0.00 H new ATOM 159 N PHE A 9 -7.652 5.604 4.302 1.00 0.00 N ATOM 160 CA PHE A 9 -6.757 6.209 5.282 1.00 0.00 C ATOM 161 C PHE A 9 -6.177 7.517 4.755 1.00 0.00 C ATOM 162 O PHE A 9 -5.856 7.634 3.572 1.00 0.00 O ATOM 163 CB PHE A 9 -5.628 5.238 5.638 1.00 0.00 C ATOM 164 CG PHE A 9 -5.598 4.860 7.091 1.00 0.00 C ATOM 165 CD1 PHE A 9 -6.437 3.871 7.580 1.00 0.00 C ATOM 166 CD2 PHE A 9 -4.732 5.492 7.968 1.00 0.00 C ATOM 167 CE1 PHE A 9 -6.413 3.521 8.916 1.00 0.00 C ATOM 168 CE2 PHE A 9 -4.702 5.146 9.305 1.00 0.00 C ATOM 169 CZ PHE A 9 -5.544 4.159 9.780 1.00 0.00 C ATOM 0 H PHE A 9 -7.205 5.354 3.420 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.334 6.428 6.180 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.734 4.334 5.038 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.673 5.689 5.368 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -7.117 3.368 6.909 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.072 6.265 7.602 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -7.073 2.750 9.285 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.021 5.646 9.978 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.523 3.887 10.825 1.00 0.00 H new ATOM 179 N GLN A 10 -6.047 8.500 5.640 1.00 0.00 N ATOM 180 CA GLN A 10 -5.506 9.801 5.264 1.00 0.00 C ATOM 181 C GLN A 10 -4.054 9.936 5.711 1.00 0.00 C ATOM 182 O GLN A 10 -3.765 9.998 6.906 1.00 0.00 O ATOM 183 CB GLN A 10 -6.347 10.922 5.875 1.00 0.00 C ATOM 184 CG GLN A 10 -6.376 12.189 5.035 1.00 0.00 C ATOM 185 CD GLN A 10 -7.586 13.055 5.327 1.00 0.00 C ATOM 186 OE1 GLN A 10 -8.560 12.599 5.926 1.00 0.00 O ATOM 187 NE2 GLN A 10 -7.529 14.312 4.902 1.00 0.00 N ATOM 0 H GLN A 10 -6.309 8.420 6.623 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.541 9.881 4.178 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -7.367 10.565 6.014 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.956 11.161 6.864 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.469 12.764 5.220 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.373 11.920 3.979 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.701 14.647 4.410 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.313 14.943 5.068 1.00 0.00 H new ATOM 196 N ALA A 11 -3.143 9.982 4.744 1.00 0.00 N ATOM 197 CA ALA A 11 -1.721 10.111 5.038 1.00 0.00 C ATOM 198 C ALA A 11 -1.313 11.576 5.147 1.00 0.00 C ATOM 199 O ALA A 11 -1.631 12.385 4.275 1.00 0.00 O ATOM 200 CB ALA A 11 -0.895 9.410 3.970 1.00 0.00 C ATOM 0 H ALA A 11 -3.365 9.932 3.750 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.530 9.635 6.000 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.165 9.515 4.203 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.158 8.353 3.943 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.099 9.860 2.998 1.00 0.00 H new ATOM 206 N GLN A 12 -0.609 11.912 6.222 1.00 0.00 N ATOM 207 CA GLN A 12 -0.158 13.278 6.446 1.00 0.00 C ATOM 208 C GLN A 12 1.331 13.416 6.148 1.00 0.00 C ATOM 209 O GLN A 12 1.785 14.458 5.674 1.00 0.00 O ATOM 210 CB GLN A 12 -0.442 13.706 7.888 1.00 0.00 C ATOM 211 CG GLN A 12 -0.339 12.577 8.902 1.00 0.00 C ATOM 212 CD GLN A 12 -0.038 13.078 10.302 1.00 0.00 C ATOM 213 OE1 GLN A 12 0.992 12.741 10.886 1.00 0.00 O ATOM 214 NE2 GLN A 12 -0.939 13.887 10.847 1.00 0.00 N ATOM 0 H GLN A 12 -0.338 11.254 6.953 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.709 13.929 5.767 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.257 14.495 8.166 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.443 14.135 7.938 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.274 12.017 8.913 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.443 11.885 8.591 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.779 14.140 10.326 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.791 14.256 11.787 1.00 0.00 H new ATOM 223 N SER A 13 2.087 12.360 6.431 1.00 0.00 N ATOM 224 CA SER A 13 3.526 12.366 6.194 1.00 0.00 C ATOM 225 C SER A 13 3.834 12.214 4.705 1.00 0.00 C ATOM 226 O SER A 13 3.238 11.378 4.025 1.00 0.00 O ATOM 227 CB SER A 13 4.198 11.240 6.982 1.00 0.00 C ATOM 228 OG SER A 13 5.590 11.470 7.116 1.00 0.00 O ATOM 0 H SER A 13 1.728 11.490 6.824 1.00 0.00 H new ATOM 0 HA SER A 13 3.921 13.324 6.533 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.743 11.161 7.969 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.031 10.289 6.477 1.00 0.00 H new ATOM 0 HG SER A 13 5.995 10.737 7.625 1.00 0.00 H new ATOM 234 N PRO A 14 4.772 13.020 4.174 1.00 0.00 N ATOM 235 CA PRO A 14 5.148 12.962 2.757 1.00 0.00 C ATOM 236 C PRO A 14 5.585 11.565 2.331 1.00 0.00 C ATOM 237 O PRO A 14 5.440 11.186 1.169 1.00 0.00 O ATOM 238 CB PRO A 14 6.323 13.939 2.655 1.00 0.00 C ATOM 239 CG PRO A 14 6.152 14.866 3.807 1.00 0.00 C ATOM 240 CD PRO A 14 5.535 14.049 4.906 1.00 0.00 C ATOM 0 HA PRO A 14 4.310 13.213 2.106 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.278 13.416 2.708 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.307 14.479 1.708 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.110 15.281 4.120 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.512 15.707 3.540 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.293 13.605 5.552 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.888 14.653 5.542 1.00 0.00 H new ATOM 248 N LYS A 15 6.119 10.802 3.279 1.00 0.00 N ATOM 249 CA LYS A 15 6.575 9.446 3.002 1.00 0.00 C ATOM 250 C LYS A 15 5.389 8.505 2.807 1.00 0.00 C ATOM 251 O LYS A 15 5.481 7.514 2.083 1.00 0.00 O ATOM 252 CB LYS A 15 7.465 8.942 4.141 1.00 0.00 C ATOM 253 CG LYS A 15 8.940 8.881 3.777 1.00 0.00 C ATOM 254 CD LYS A 15 9.346 7.485 3.332 1.00 0.00 C ATOM 255 CE LYS A 15 10.709 7.100 3.884 1.00 0.00 C ATOM 256 NZ LYS A 15 11.497 6.297 2.908 1.00 0.00 N ATOM 0 H LYS A 15 6.246 11.100 4.246 1.00 0.00 H new ATOM 0 HA LYS A 15 7.156 9.463 2.080 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.339 9.594 5.006 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.131 7.948 4.440 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.149 9.594 2.979 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.541 9.179 4.636 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.600 6.764 3.666 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.367 7.441 2.243 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.263 8.002 4.144 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.580 6.529 4.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.420 6.055 3.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.980 5.424 2.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.642 6.851 2.040 1.00 0.00 H new ATOM 270 N GLU A 16 4.275 8.826 3.457 1.00 0.00 N ATOM 271 CA GLU A 16 3.068 8.014 3.358 1.00 0.00 C ATOM 272 C GLU A 16 2.225 8.439 2.160 1.00 0.00 C ATOM 273 O GLU A 16 2.492 9.464 1.532 1.00 0.00 O ATOM 274 CB GLU A 16 2.246 8.131 4.642 1.00 0.00 C ATOM 275 CG GLU A 16 2.563 7.056 5.669 1.00 0.00 C ATOM 276 CD GLU A 16 1.318 6.477 6.311 1.00 0.00 C ATOM 277 OE1 GLU A 16 0.289 6.358 5.612 1.00 0.00 O ATOM 278 OE2 GLU A 16 1.370 6.143 7.513 1.00 0.00 O ATOM 0 H GLU A 16 4.183 9.644 4.059 1.00 0.00 H new ATOM 0 HA GLU A 16 3.367 6.975 3.219 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.422 9.110 5.088 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.187 8.080 4.391 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.126 6.255 5.189 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.204 7.477 6.443 1.00 0.00 H new ATOM 285 N LEU A 17 1.205 7.646 1.849 1.00 0.00 N ATOM 286 CA LEU A 17 0.320 7.941 0.727 1.00 0.00 C ATOM 287 C LEU A 17 -1.142 7.834 1.145 1.00 0.00 C ATOM 288 O LEU A 17 -1.533 6.893 1.836 1.00 0.00 O ATOM 289 CB LEU A 17 0.602 6.987 -0.436 1.00 0.00 C ATOM 290 CG LEU A 17 0.078 7.451 -1.796 1.00 0.00 C ATOM 291 CD1 LEU A 17 1.047 8.434 -2.434 1.00 0.00 C ATOM 292 CD2 LEU A 17 -0.155 6.258 -2.711 1.00 0.00 C ATOM 0 H LEU A 17 0.970 6.794 2.358 1.00 0.00 H new ATOM 0 HA LEU A 17 0.512 8.964 0.404 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.679 6.838 -0.510 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.161 6.017 -0.205 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.874 7.959 -1.644 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.658 8.753 -3.401 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.164 9.302 -1.785 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.015 7.952 -2.574 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.528 6.606 -3.674 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.783 5.723 -2.857 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.888 5.590 -2.258 1.00 0.00 H new ATOM 304 N THR A 18 -1.947 8.803 0.722 1.00 0.00 N ATOM 305 CA THR A 18 -3.367 8.814 1.053 1.00 0.00 C ATOM 306 C THR A 18 -4.189 8.156 -0.050 1.00 0.00 C ATOM 307 O THR A 18 -4.142 8.575 -1.207 1.00 0.00 O ATOM 308 CB THR A 18 -3.848 10.249 1.277 1.00 0.00 C ATOM 309 OG1 THR A 18 -3.088 10.879 2.292 1.00 0.00 O ATOM 310 CG2 THR A 18 -5.306 10.337 1.673 1.00 0.00 C ATOM 0 H THR A 18 -1.641 9.590 0.150 1.00 0.00 H new ATOM 0 HA THR A 18 -3.505 8.244 1.972 1.00 0.00 H new ATOM 0 HB THR A 18 -3.719 10.750 0.318 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.409 11.796 2.420 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.582 11.382 1.816 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.923 9.903 0.886 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.464 9.789 2.602 1.00 0.00 H new ATOM 318 N LEU A 19 -4.942 7.124 0.316 1.00 0.00 N ATOM 319 CA LEU A 19 -5.776 6.409 -0.642 1.00 0.00 C ATOM 320 C LEU A 19 -7.055 5.906 0.019 1.00 0.00 C ATOM 321 O LEU A 19 -7.057 5.547 1.197 1.00 0.00 O ATOM 322 CB LEU A 19 -5.003 5.235 -1.248 1.00 0.00 C ATOM 323 CG LEU A 19 -4.296 4.333 -0.235 1.00 0.00 C ATOM 324 CD1 LEU A 19 -3.954 2.992 -0.865 1.00 0.00 C ATOM 325 CD2 LEU A 19 -3.041 5.011 0.295 1.00 0.00 C ATOM 0 H LEU A 19 -4.992 6.764 1.269 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.049 7.103 -1.437 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.694 4.627 -1.832 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.260 5.628 -1.942 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.971 4.157 0.602 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.451 2.363 -0.131 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.869 2.502 -1.197 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.296 3.149 -1.720 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.550 4.356 1.015 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.361 5.216 -0.532 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.312 5.947 0.783 1.00 0.00 H new ATOM 337 N GLN A 20 -8.141 5.882 -0.746 1.00 0.00 N ATOM 338 CA GLN A 20 -9.426 5.422 -0.234 1.00 0.00 C ATOM 339 C GLN A 20 -9.588 3.920 -0.439 1.00 0.00 C ATOM 340 O GLN A 20 -8.846 3.303 -1.204 1.00 0.00 O ATOM 341 CB GLN A 20 -10.571 6.168 -0.922 1.00 0.00 C ATOM 342 CG GLN A 20 -11.749 6.451 -0.005 1.00 0.00 C ATOM 343 CD GLN A 20 -12.860 7.214 -0.701 1.00 0.00 C ATOM 344 OE1 GLN A 20 -12.606 8.043 -1.575 1.00 0.00 O ATOM 345 NE2 GLN A 20 -14.100 6.936 -0.316 1.00 0.00 N ATOM 0 H GLN A 20 -8.157 6.176 -1.723 1.00 0.00 H new ATOM 0 HA GLN A 20 -9.457 5.630 0.835 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.194 7.111 -1.317 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.916 5.581 -1.773 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.143 5.509 0.375 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.405 7.023 0.857 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -14.264 6.241 0.413 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -14.888 7.417 -0.749 1.00 0.00 H new ATOM 354 N LYS A 21 -10.564 3.336 0.251 1.00 0.00 N ATOM 355 CA LYS A 21 -10.828 1.904 0.149 1.00 0.00 C ATOM 356 C LYS A 21 -11.002 1.482 -1.308 1.00 0.00 C ATOM 357 O LYS A 21 -11.709 2.137 -2.074 1.00 0.00 O ATOM 358 CB LYS A 21 -12.080 1.541 0.950 1.00 0.00 C ATOM 359 CG LYS A 21 -12.412 0.057 0.923 1.00 0.00 C ATOM 360 CD LYS A 21 -13.794 -0.197 0.341 1.00 0.00 C ATOM 361 CE LYS A 21 -14.883 -0.004 1.385 1.00 0.00 C ATOM 362 NZ LYS A 21 -15.259 -1.287 2.039 1.00 0.00 N ATOM 0 H LYS A 21 -11.186 3.834 0.888 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.971 1.371 0.561 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.943 1.855 1.985 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.928 2.102 0.556 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.665 -0.473 0.332 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.363 -0.346 1.935 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.967 0.479 -0.496 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.843 -1.212 -0.054 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.540 0.702 2.141 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.763 0.435 0.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.004 -1.112 2.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.611 -1.952 1.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.426 -1.694 2.510 1.00 0.00 H new ATOM 376 N GLY A 22 -10.351 0.386 -1.683 1.00 0.00 N ATOM 377 CA GLY A 22 -10.446 -0.104 -3.046 1.00 0.00 C ATOM 378 C GLY A 22 -9.257 0.302 -3.898 1.00 0.00 C ATOM 379 O GLY A 22 -9.045 -0.250 -4.978 1.00 0.00 O ATOM 0 H GLY A 22 -9.759 -0.172 -1.067 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.524 -1.191 -3.032 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.361 0.275 -3.501 1.00 0.00 H new ATOM 383 N ASP A 23 -8.480 1.268 -3.416 1.00 0.00 N ATOM 384 CA ASP A 23 -7.309 1.742 -4.146 1.00 0.00 C ATOM 385 C ASP A 23 -6.249 0.650 -4.245 1.00 0.00 C ATOM 386 O ASP A 23 -5.979 -0.057 -3.274 1.00 0.00 O ATOM 387 CB ASP A 23 -6.722 2.978 -3.461 1.00 0.00 C ATOM 388 CG ASP A 23 -7.318 4.269 -3.988 1.00 0.00 C ATOM 389 OD1 ASP A 23 -8.561 4.391 -3.990 1.00 0.00 O ATOM 390 OD2 ASP A 23 -6.542 5.157 -4.398 1.00 0.00 O ATOM 0 H ASP A 23 -8.640 1.737 -2.524 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.624 2.008 -5.155 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.897 2.912 -2.387 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.642 2.993 -3.608 1.00 0.00 H new ATOM 395 N ILE A 24 -5.652 0.518 -5.425 1.00 0.00 N ATOM 396 CA ILE A 24 -4.620 -0.488 -5.651 1.00 0.00 C ATOM 397 C ILE A 24 -3.271 0.162 -5.940 1.00 0.00 C ATOM 398 O ILE A 24 -3.178 1.097 -6.736 1.00 0.00 O ATOM 399 CB ILE A 24 -4.991 -1.424 -6.820 1.00 0.00 C ATOM 400 CG1 ILE A 24 -5.117 -0.632 -8.124 1.00 0.00 C ATOM 401 CG2 ILE A 24 -6.286 -2.161 -6.515 1.00 0.00 C ATOM 402 CD1 ILE A 24 -3.865 -0.663 -8.973 1.00 0.00 C ATOM 0 H ILE A 24 -5.865 1.094 -6.239 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.547 -1.076 -4.736 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.195 -2.158 -6.942 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.949 -1.032 -8.703 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.361 0.404 -7.888 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.536 -2.818 -7.348 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.162 -2.755 -5.609 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -7.090 -1.439 -6.368 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.026 -0.082 -9.881 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.034 -0.236 -8.412 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.631 -1.694 -9.239 1.00 0.00 H new ATOM 414 N VAL A 25 -2.226 -0.339 -5.288 1.00 0.00 N ATOM 415 CA VAL A 25 -0.882 0.193 -5.475 1.00 0.00 C ATOM 416 C VAL A 25 0.141 -0.929 -5.627 1.00 0.00 C ATOM 417 O VAL A 25 -0.001 -1.996 -5.030 1.00 0.00 O ATOM 418 CB VAL A 25 -0.467 1.097 -4.298 1.00 0.00 C ATOM 419 CG1 VAL A 25 -1.370 2.318 -4.220 1.00 0.00 C ATOM 420 CG2 VAL A 25 -0.496 0.319 -2.991 1.00 0.00 C ATOM 0 H VAL A 25 -2.285 -1.113 -4.626 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.902 0.786 -6.390 1.00 0.00 H new ATOM 0 HB VAL A 25 0.554 1.439 -4.468 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.062 2.945 -3.383 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.294 2.887 -5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.402 1.999 -4.074 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.200 0.974 -2.171 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.504 -0.054 -2.812 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.196 -0.521 -3.052 1.00 0.00 H new ATOM 430 N TYR A 26 1.170 -0.679 -6.430 1.00 0.00 N ATOM 431 CA TYR A 26 2.218 -1.668 -6.661 1.00 0.00 C ATOM 432 C TYR A 26 3.186 -1.720 -5.484 1.00 0.00 C ATOM 433 O TYR A 26 3.988 -0.808 -5.285 1.00 0.00 O ATOM 434 CB TYR A 26 2.980 -1.342 -7.947 1.00 0.00 C ATOM 435 CG TYR A 26 2.239 -1.734 -9.206 1.00 0.00 C ATOM 436 CD1 TYR A 26 2.367 -3.009 -9.741 1.00 0.00 C ATOM 437 CD2 TYR A 26 1.412 -0.828 -9.859 1.00 0.00 C ATOM 438 CE1 TYR A 26 1.693 -3.372 -10.891 1.00 0.00 C ATOM 439 CE2 TYR A 26 0.734 -1.183 -11.009 1.00 0.00 C ATOM 440 CZ TYR A 26 0.878 -2.455 -11.521 1.00 0.00 C ATOM 441 OH TYR A 26 0.204 -2.812 -12.667 1.00 0.00 O ATOM 0 H TYR A 26 1.301 0.199 -6.932 1.00 0.00 H new ATOM 0 HA TYR A 26 1.745 -2.645 -6.763 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.187 -0.272 -7.975 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.943 -1.853 -7.928 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.004 -3.729 -9.250 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.298 0.169 -9.461 1.00 0.00 H new ATOM 0 HE1 TYR A 26 1.804 -4.368 -11.294 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.094 -0.468 -11.505 1.00 0.00 H new ATOM 0 HH TYR A 26 -0.327 -2.052 -12.984 1.00 0.00 H new ATOM 451 N ILE A 27 3.104 -2.793 -4.705 1.00 0.00 N ATOM 452 CA ILE A 27 3.971 -2.964 -3.545 1.00 0.00 C ATOM 453 C ILE A 27 5.338 -3.504 -3.953 1.00 0.00 C ATOM 454 O ILE A 27 5.434 -4.496 -4.676 1.00 0.00 O ATOM 455 CB ILE A 27 3.346 -3.918 -2.505 1.00 0.00 C ATOM 456 CG1 ILE A 27 1.835 -3.691 -2.402 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.008 -3.727 -1.148 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.449 -2.242 -2.194 1.00 0.00 C ATOM 0 H ILE A 27 2.446 -3.558 -4.856 1.00 0.00 H new ATOM 0 HA ILE A 27 4.090 -1.978 -3.096 1.00 0.00 H new ATOM 0 HB ILE A 27 3.515 -4.944 -2.833 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.359 -4.057 -3.311 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.443 -4.284 -1.576 1.00 0.00 H new ATOM 0 HG21 ILE A 27 3.557 -4.406 -0.424 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.074 -3.940 -1.230 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.868 -2.698 -0.816 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.364 -2.160 -2.131 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.895 -1.876 -1.269 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.810 -1.646 -3.032 1.00 0.00 H new ATOM 470 N HIS A 28 6.392 -2.847 -3.483 1.00 0.00 N ATOM 471 CA HIS A 28 7.755 -3.263 -3.795 1.00 0.00 C ATOM 472 C HIS A 28 8.211 -4.367 -2.846 1.00 0.00 C ATOM 473 O HIS A 28 8.394 -5.514 -3.254 1.00 0.00 O ATOM 474 CB HIS A 28 8.708 -2.069 -3.705 1.00 0.00 C ATOM 475 CG HIS A 28 10.098 -2.377 -4.167 1.00 0.00 C ATOM 476 ND1 HIS A 28 10.435 -3.548 -4.811 1.00 0.00 N ATOM 477 CD2 HIS A 28 11.241 -1.656 -4.077 1.00 0.00 C ATOM 478 CE1 HIS A 28 11.725 -3.536 -5.096 1.00 0.00 C ATOM 479 NE2 HIS A 28 12.237 -2.399 -4.662 1.00 0.00 N ATOM 0 H HIS A 28 6.329 -2.024 -2.884 1.00 0.00 H new ATOM 0 HA HIS A 28 7.769 -3.652 -4.813 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.308 -1.250 -4.303 1.00 0.00 H new ATOM 0 HB3 HIS A 28 8.746 -1.722 -2.673 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.349 -0.679 -3.629 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.268 -4.323 -5.599 1.00 0.00 H new ATOM 0 HE2 HIS A 28 13.214 -2.118 -4.747 1.00 0.00 H new ATOM 488 N LYS A 29 8.385 -4.012 -1.578 1.00 0.00 N ATOM 489 CA LYS A 29 8.811 -4.971 -0.565 1.00 0.00 C ATOM 490 C LYS A 29 7.738 -5.131 0.506 1.00 0.00 C ATOM 491 O LYS A 29 6.933 -4.227 0.730 1.00 0.00 O ATOM 492 CB LYS A 29 10.127 -4.523 0.073 1.00 0.00 C ATOM 493 CG LYS A 29 10.124 -3.069 0.518 1.00 0.00 C ATOM 494 CD LYS A 29 10.514 -2.931 1.981 1.00 0.00 C ATOM 495 CE LYS A 29 9.857 -1.718 2.620 1.00 0.00 C ATOM 496 NZ LYS A 29 10.516 -1.338 3.899 1.00 0.00 N ATOM 0 H LYS A 29 8.237 -3.066 -1.226 1.00 0.00 H new ATOM 0 HA LYS A 29 8.966 -5.935 -1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.338 -5.157 0.934 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.937 -4.674 -0.641 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.817 -2.497 -0.099 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.133 -2.642 0.363 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.224 -3.831 2.523 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.597 -2.845 2.063 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.897 -0.877 1.928 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.804 -1.930 2.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.844 -0.811 4.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.822 -2.196 4.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.344 -0.741 3.699 1.00 0.00 H new ATOM 510 N GLU A 30 7.727 -6.286 1.163 1.00 0.00 N ATOM 511 CA GLU A 30 6.744 -6.558 2.205 1.00 0.00 C ATOM 512 C GLU A 30 7.403 -6.710 3.566 1.00 0.00 C ATOM 513 O GLU A 30 7.970 -7.756 3.882 1.00 0.00 O ATOM 514 CB GLU A 30 5.946 -7.819 1.869 1.00 0.00 C ATOM 515 CG GLU A 30 5.423 -7.844 0.442 1.00 0.00 C ATOM 516 CD GLU A 30 3.980 -8.302 0.358 1.00 0.00 C ATOM 517 OE1 GLU A 30 3.749 -9.527 0.279 1.00 0.00 O ATOM 518 OE2 GLU A 30 3.080 -7.436 0.371 1.00 0.00 O ATOM 0 H GLU A 30 8.385 -7.046 0.993 1.00 0.00 H new ATOM 0 HA GLU A 30 6.067 -5.705 2.250 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.577 -8.693 2.031 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.105 -7.901 2.557 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.510 -6.847 0.010 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.046 -8.507 -0.158 1.00 0.00 H new ATOM 525 N VAL A 31 7.306 -5.663 4.377 1.00 0.00 N ATOM 526 CA VAL A 31 7.874 -5.687 5.716 1.00 0.00 C ATOM 527 C VAL A 31 6.820 -6.129 6.718 1.00 0.00 C ATOM 528 O VAL A 31 6.025 -5.326 7.207 1.00 0.00 O ATOM 529 CB VAL A 31 8.430 -4.321 6.157 1.00 0.00 C ATOM 530 CG1 VAL A 31 9.742 -4.499 6.906 1.00 0.00 C ATOM 531 CG2 VAL A 31 8.612 -3.381 4.972 1.00 0.00 C ATOM 0 H VAL A 31 6.840 -4.790 4.130 1.00 0.00 H new ATOM 0 HA VAL A 31 8.705 -6.392 5.687 1.00 0.00 H new ATOM 0 HB VAL A 31 7.701 -3.866 6.828 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.122 -3.524 7.211 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.576 -5.116 7.789 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.469 -4.985 6.255 1.00 0.00 H new ATOM 0 HG21 VAL A 31 9.006 -2.427 5.322 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.310 -3.823 4.261 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.651 -3.220 4.484 1.00 0.00 H new ATOM 541 N ASP A 32 6.819 -7.416 7.001 1.00 0.00 N ATOM 542 CA ASP A 32 5.862 -8.005 7.932 1.00 0.00 C ATOM 543 C ASP A 32 6.023 -7.441 9.343 1.00 0.00 C ATOM 544 O ASP A 32 5.144 -7.616 10.187 1.00 0.00 O ATOM 545 CB ASP A 32 6.024 -9.526 7.961 1.00 0.00 C ATOM 546 CG ASP A 32 4.747 -10.236 8.365 1.00 0.00 C ATOM 547 OD1 ASP A 32 3.751 -10.137 7.618 1.00 0.00 O ATOM 548 OD2 ASP A 32 4.743 -10.891 9.428 1.00 0.00 O ATOM 0 H ASP A 32 7.475 -8.085 6.598 1.00 0.00 H new ATOM 0 HA ASP A 32 4.862 -7.750 7.581 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.334 -9.874 6.976 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.820 -9.791 8.658 1.00 0.00 H new ATOM 553 N LYS A 33 7.141 -6.764 9.600 1.00 0.00 N ATOM 554 CA LYS A 33 7.389 -6.184 10.918 1.00 0.00 C ATOM 555 C LYS A 33 6.188 -5.364 11.385 1.00 0.00 C ATOM 556 O LYS A 33 5.666 -5.582 12.478 1.00 0.00 O ATOM 557 CB LYS A 33 8.642 -5.306 10.886 1.00 0.00 C ATOM 558 CG LYS A 33 9.900 -6.025 11.350 1.00 0.00 C ATOM 559 CD LYS A 33 10.618 -5.247 12.442 1.00 0.00 C ATOM 560 CE LYS A 33 9.938 -5.421 13.791 1.00 0.00 C ATOM 561 NZ LYS A 33 10.924 -5.527 14.901 1.00 0.00 N ATOM 0 H LYS A 33 7.884 -6.605 8.919 1.00 0.00 H new ATOM 0 HA LYS A 33 7.546 -7.000 11.624 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.795 -4.942 9.870 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.479 -4.432 11.516 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.638 -7.016 11.721 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.571 -6.169 10.503 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.653 -5.583 12.509 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.643 -4.189 12.180 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.274 -4.576 13.975 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.316 -6.316 13.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.420 -5.645 15.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.541 -6.348 14.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.501 -4.662 14.937 1.00 0.00 H new ATOM 575 N ASN A 34 5.748 -4.431 10.539 1.00 0.00 N ATOM 576 CA ASN A 34 4.592 -3.579 10.850 1.00 0.00 C ATOM 577 C ASN A 34 4.516 -2.350 9.939 1.00 0.00 C ATOM 578 O ASN A 34 3.951 -1.327 10.326 1.00 0.00 O ATOM 579 CB ASN A 34 4.632 -3.118 12.312 1.00 0.00 C ATOM 580 CG ASN A 34 6.023 -2.709 12.756 1.00 0.00 C ATOM 581 OD1 ASN A 34 6.384 -1.458 12.496 1.00 0.00 O flip ATOM 582 ND2 ASN A 34 6.765 -3.509 13.327 1.00 0.00 N flip ATOM 0 H ASN A 34 6.173 -4.244 9.631 1.00 0.00 H new ATOM 0 HA ASN A 34 3.704 -4.188 10.679 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.951 -2.277 12.443 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.272 -3.923 12.953 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.447 -4.461 13.507 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.698 -3.219 13.620 1.00 0.00 H new ATOM 589 N TRP A 35 5.075 -2.443 8.734 1.00 0.00 N ATOM 590 CA TRP A 35 5.044 -1.324 7.799 1.00 0.00 C ATOM 591 C TRP A 35 5.276 -1.796 6.366 1.00 0.00 C ATOM 592 O TRP A 35 6.350 -2.296 6.038 1.00 0.00 O ATOM 593 CB TRP A 35 6.102 -0.287 8.185 1.00 0.00 C ATOM 594 CG TRP A 35 5.545 1.089 8.390 1.00 0.00 C ATOM 595 CD1 TRP A 35 4.396 1.598 7.855 1.00 0.00 C ATOM 596 CD2 TRP A 35 6.116 2.135 9.184 1.00 0.00 C ATOM 597 NE1 TRP A 35 4.217 2.896 8.270 1.00 0.00 N ATOM 598 CE2 TRP A 35 5.260 3.248 9.087 1.00 0.00 C ATOM 599 CE3 TRP A 35 7.267 2.238 9.970 1.00 0.00 C ATOM 600 CZ2 TRP A 35 5.520 4.448 9.745 1.00 0.00 C ATOM 601 CZ3 TRP A 35 7.524 3.429 10.623 1.00 0.00 C ATOM 602 CH2 TRP A 35 6.654 4.520 10.507 1.00 0.00 C ATOM 0 H TRP A 35 5.551 -3.275 8.386 1.00 0.00 H new ATOM 0 HA TRP A 35 4.056 -0.868 7.851 1.00 0.00 H new ATOM 0 HB2 TRP A 35 6.598 -0.609 9.100 1.00 0.00 H new ATOM 0 HB3 TRP A 35 6.864 -0.250 7.406 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.726 1.059 7.201 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.436 3.499 8.012 1.00 0.00 H new ATOM 0 HE3 TRP A 35 7.944 1.402 10.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 4.851 5.291 9.657 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 8.411 3.520 11.233 1.00 0.00 H new ATOM 0 HH2 TRP A 35 6.883 5.437 11.030 1.00 0.00 H new ATOM 613 N LEU A 36 4.268 -1.632 5.515 1.00 0.00 N ATOM 614 CA LEU A 36 4.366 -2.036 4.128 1.00 0.00 C ATOM 615 C LEU A 36 4.860 -0.888 3.254 1.00 0.00 C ATOM 616 O LEU A 36 4.580 0.275 3.532 1.00 0.00 O ATOM 617 CB LEU A 36 3.000 -2.488 3.646 1.00 0.00 C ATOM 618 CG LEU A 36 2.974 -3.013 2.222 1.00 0.00 C ATOM 619 CD1 LEU A 36 3.291 -4.496 2.220 1.00 0.00 C ATOM 620 CD2 LEU A 36 1.619 -2.738 1.593 1.00 0.00 C ATOM 0 H LEU A 36 3.371 -1.219 5.770 1.00 0.00 H new ATOM 0 HA LEU A 36 5.083 -2.853 4.053 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.634 -3.268 4.314 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.307 -1.651 3.723 1.00 0.00 H new ATOM 0 HG LEU A 36 3.731 -2.500 1.628 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.272 -4.871 1.197 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.281 -4.657 2.647 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.548 -5.028 2.815 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.608 -3.118 0.571 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.841 -3.235 2.173 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.434 -1.664 1.583 1.00 0.00 H new ATOM 632 N GLU A 37 5.583 -1.224 2.190 1.00 0.00 N ATOM 633 CA GLU A 37 6.103 -0.217 1.270 1.00 0.00 C ATOM 634 C GLU A 37 5.621 -0.486 -0.153 1.00 0.00 C ATOM 635 O GLU A 37 5.679 -1.618 -0.633 1.00 0.00 O ATOM 636 CB GLU A 37 7.632 -0.199 1.309 1.00 0.00 C ATOM 637 CG GLU A 37 8.254 0.805 0.352 1.00 0.00 C ATOM 638 CD GLU A 37 9.587 1.333 0.845 1.00 0.00 C ATOM 639 OE1 GLU A 37 9.752 1.473 2.075 1.00 0.00 O ATOM 640 OE2 GLU A 37 10.467 1.607 0.001 1.00 0.00 O ATOM 0 H GLU A 37 5.822 -2.184 1.943 1.00 0.00 H new ATOM 0 HA GLU A 37 5.729 0.757 1.585 1.00 0.00 H new ATOM 0 HB2 GLU A 37 7.958 0.029 2.324 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.005 -1.195 1.070 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.391 0.336 -0.622 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.567 1.639 0.210 1.00 0.00 H new ATOM 647 N GLY A 38 5.144 0.559 -0.822 1.00 0.00 N ATOM 648 CA GLY A 38 4.659 0.408 -2.182 1.00 0.00 C ATOM 649 C GLY A 38 4.827 1.668 -3.009 1.00 0.00 C ATOM 650 O GLY A 38 5.273 2.698 -2.502 1.00 0.00 O ATOM 0 H GLY A 38 5.085 1.506 -0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.192 -0.411 -2.664 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.605 0.132 -2.158 1.00 0.00 H new ATOM 654 N GLU A 39 4.468 1.583 -4.286 1.00 0.00 N ATOM 655 CA GLU A 39 4.578 2.721 -5.193 1.00 0.00 C ATOM 656 C GLU A 39 3.457 2.699 -6.227 1.00 0.00 C ATOM 657 O GLU A 39 2.787 1.682 -6.406 1.00 0.00 O ATOM 658 CB GLU A 39 5.938 2.713 -5.896 1.00 0.00 C ATOM 659 CG GLU A 39 6.387 1.329 -6.339 1.00 0.00 C ATOM 660 CD GLU A 39 7.244 1.367 -7.590 1.00 0.00 C ATOM 661 OE1 GLU A 39 8.116 2.256 -7.685 1.00 0.00 O ATOM 662 OE2 GLU A 39 7.043 0.507 -8.473 1.00 0.00 O ATOM 0 H GLU A 39 4.098 0.736 -4.717 1.00 0.00 H new ATOM 0 HA GLU A 39 4.489 3.634 -4.604 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.891 3.367 -6.767 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.687 3.131 -5.224 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.949 0.858 -5.532 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.510 0.708 -6.522 1.00 0.00 H new ATOM 669 N HIS A 40 3.257 3.825 -6.906 1.00 0.00 N ATOM 670 CA HIS A 40 2.215 3.927 -7.921 1.00 0.00 C ATOM 671 C HIS A 40 2.601 4.927 -9.008 1.00 0.00 C ATOM 672 O HIS A 40 2.884 6.090 -8.724 1.00 0.00 O ATOM 673 CB HIS A 40 0.889 4.341 -7.280 1.00 0.00 C ATOM 674 CG HIS A 40 -0.307 4.034 -8.128 1.00 0.00 C ATOM 675 ND1 HIS A 40 -1.480 3.520 -7.617 1.00 0.00 N ATOM 676 CD2 HIS A 40 -0.507 4.173 -9.460 1.00 0.00 C ATOM 677 CE1 HIS A 40 -2.350 3.355 -8.598 1.00 0.00 C ATOM 678 NE2 HIS A 40 -1.785 3.743 -9.726 1.00 0.00 N ATOM 0 H HIS A 40 3.801 4.677 -6.772 1.00 0.00 H new ATOM 0 HA HIS A 40 2.100 2.946 -8.383 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.784 3.834 -6.321 1.00 0.00 H new ATOM 0 HB3 HIS A 40 0.913 5.411 -7.074 1.00 0.00 H new ATOM 0 HD2 HIS A 40 0.205 4.551 -10.179 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.353 2.968 -8.494 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -2.225 3.726 -10.646 1.00 0.00 H new ATOM 687 N HIS A 41 2.605 4.464 -10.255 1.00 0.00 N ATOM 688 CA HIS A 41 2.950 5.313 -11.391 1.00 0.00 C ATOM 689 C HIS A 41 4.320 5.961 -11.199 1.00 0.00 C ATOM 690 O HIS A 41 4.526 7.118 -11.566 1.00 0.00 O ATOM 691 CB HIS A 41 1.883 6.393 -11.587 1.00 0.00 C ATOM 692 CG HIS A 41 1.340 6.452 -12.981 1.00 0.00 C ATOM 693 ND1 HIS A 41 0.776 5.365 -13.615 1.00 0.00 N ATOM 694 CD2 HIS A 41 1.276 7.476 -13.865 1.00 0.00 C ATOM 695 CE1 HIS A 41 0.390 5.718 -14.829 1.00 0.00 C ATOM 696 NE2 HIS A 41 0.682 6.993 -15.005 1.00 0.00 N ATOM 0 H HIS A 41 2.372 3.503 -10.505 1.00 0.00 H new ATOM 0 HA HIS A 41 2.992 4.685 -12.281 1.00 0.00 H new ATOM 0 HB2 HIS A 41 1.062 6.211 -10.893 1.00 0.00 H new ATOM 0 HB3 HIS A 41 2.308 7.363 -11.330 1.00 0.00 H new ATOM 0 HD2 HIS A 41 1.627 8.485 -13.703 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -0.084 5.073 -15.554 1.00 0.00 H new ATOM 0 HE2 HIS A 41 0.497 7.532 -15.851 1.00 0.00 H new ATOM 705 N GLY A 42 5.252 5.208 -10.625 1.00 0.00 N ATOM 706 CA GLY A 42 6.589 5.727 -10.399 1.00 0.00 C ATOM 707 C GLY A 42 6.710 6.508 -9.101 1.00 0.00 C ATOM 708 O GLY A 42 7.816 6.837 -8.672 1.00 0.00 O ATOM 0 H GLY A 42 5.106 4.248 -10.312 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.297 4.898 -10.386 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.868 6.372 -11.232 1.00 0.00 H new ATOM 712 N ARG A 43 5.576 6.806 -8.472 1.00 0.00 N ATOM 713 CA ARG A 43 5.570 7.552 -7.219 1.00 0.00 C ATOM 714 C ARG A 43 5.716 6.612 -6.028 1.00 0.00 C ATOM 715 O ARG A 43 5.382 5.430 -6.113 1.00 0.00 O ATOM 716 CB ARG A 43 4.281 8.365 -7.089 1.00 0.00 C ATOM 717 CG ARG A 43 4.475 9.704 -6.398 1.00 0.00 C ATOM 718 CD ARG A 43 4.095 9.633 -4.928 1.00 0.00 C ATOM 719 NE ARG A 43 2.688 9.962 -4.709 1.00 0.00 N ATOM 720 CZ ARG A 43 2.212 11.205 -4.678 1.00 0.00 C ATOM 721 NH1 ARG A 43 3.026 12.239 -4.854 1.00 0.00 N ATOM 722 NH2 ARG A 43 0.920 11.415 -4.470 1.00 0.00 N ATOM 0 H ARG A 43 4.651 6.542 -8.810 1.00 0.00 H new ATOM 0 HA ARG A 43 6.420 8.235 -7.227 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.866 8.535 -8.083 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.547 7.781 -6.533 1.00 0.00 H new ATOM 0 HG2 ARG A 43 5.515 10.015 -6.491 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.870 10.462 -6.895 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.296 8.631 -4.550 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.721 10.320 -4.358 1.00 0.00 H new ATOM 0 HE ARG A 43 2.032 9.193 -4.572 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.021 12.083 -5.014 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.656 13.189 -4.829 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.290 10.624 -4.334 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.555 12.367 -4.446 1.00 0.00 H new ATOM 736 N LEU A 44 6.217 7.143 -4.918 1.00 0.00 N ATOM 737 CA LEU A 44 6.408 6.349 -3.711 1.00 0.00 C ATOM 738 C LEU A 44 5.245 6.539 -2.742 1.00 0.00 C ATOM 739 O LEU A 44 4.880 7.666 -2.408 1.00 0.00 O ATOM 740 CB LEU A 44 7.722 6.732 -3.027 1.00 0.00 C ATOM 741 CG LEU A 44 8.083 5.891 -1.803 1.00 0.00 C ATOM 742 CD1 LEU A 44 8.114 4.413 -2.163 1.00 0.00 C ATOM 743 CD2 LEU A 44 9.423 6.330 -1.231 1.00 0.00 C ATOM 0 H LEU A 44 6.498 8.120 -4.830 1.00 0.00 H new ATOM 0 HA LEU A 44 6.447 5.299 -4.001 1.00 0.00 H new ATOM 0 HB2 LEU A 44 8.530 6.652 -3.755 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.666 7.778 -2.726 1.00 0.00 H new ATOM 0 HG LEU A 44 7.318 6.044 -1.042 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.373 3.829 -1.280 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.133 4.106 -2.526 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.858 4.244 -2.941 1.00 0.00 H new ATOM 0 HD21 LEU A 44 9.664 5.720 -0.360 1.00 0.00 H new ATOM 0 HD22 LEU A 44 10.199 6.207 -1.986 1.00 0.00 H new ATOM 0 HD23 LEU A 44 9.367 7.378 -0.936 1.00 0.00 H new ATOM 755 N GLY A 45 4.669 5.428 -2.295 1.00 0.00 N ATOM 756 CA GLY A 45 3.555 5.490 -1.369 1.00 0.00 C ATOM 757 C GLY A 45 3.583 4.365 -0.356 1.00 0.00 C ATOM 758 O GLY A 45 3.412 3.198 -0.709 1.00 0.00 O ATOM 0 H GLY A 45 4.955 4.485 -2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.573 6.446 -0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.620 5.450 -1.927 1.00 0.00 H new ATOM 762 N ILE A 46 3.814 4.713 0.904 1.00 0.00 N ATOM 763 CA ILE A 46 3.880 3.724 1.969 1.00 0.00 C ATOM 764 C ILE A 46 2.743 3.904 2.971 1.00 0.00 C ATOM 765 O ILE A 46 2.291 5.020 3.223 1.00 0.00 O ATOM 766 CB ILE A 46 5.240 3.825 2.685 1.00 0.00 C ATOM 767 CG1 ILE A 46 6.359 3.653 1.658 1.00 0.00 C ATOM 768 CG2 ILE A 46 5.365 2.797 3.803 1.00 0.00 C ATOM 769 CD1 ILE A 46 7.732 3.523 2.268 1.00 0.00 C ATOM 0 H ILE A 46 3.959 5.675 1.212 1.00 0.00 H new ATOM 0 HA ILE A 46 3.774 2.735 1.523 1.00 0.00 H new ATOM 0 HB ILE A 46 5.319 4.808 3.150 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.154 2.768 1.056 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.352 4.507 0.981 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.338 2.899 4.284 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.577 2.961 4.538 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.270 1.794 3.387 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.472 3.404 1.477 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.960 4.419 2.846 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.758 2.652 2.923 1.00 0.00 H new ATOM 781 N PHE A 47 2.288 2.790 3.539 1.00 0.00 N ATOM 782 CA PHE A 47 1.205 2.808 4.515 1.00 0.00 C ATOM 783 C PHE A 47 1.206 1.525 5.345 1.00 0.00 C ATOM 784 O PHE A 47 1.548 0.454 4.844 1.00 0.00 O ATOM 785 CB PHE A 47 -0.144 2.974 3.812 1.00 0.00 C ATOM 786 CG PHE A 47 -0.298 2.104 2.596 1.00 0.00 C ATOM 787 CD1 PHE A 47 0.260 2.479 1.385 1.00 0.00 C ATOM 788 CD2 PHE A 47 -1.002 0.913 2.666 1.00 0.00 C ATOM 789 CE1 PHE A 47 0.119 1.682 0.265 1.00 0.00 C ATOM 790 CE2 PHE A 47 -1.146 0.111 1.549 1.00 0.00 C ATOM 791 CZ PHE A 47 -0.585 0.496 0.347 1.00 0.00 C ATOM 0 H PHE A 47 2.655 1.860 3.338 1.00 0.00 H new ATOM 0 HA PHE A 47 1.362 3.655 5.182 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -0.943 2.744 4.517 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.267 4.017 3.521 1.00 0.00 H new ATOM 0 HD1 PHE A 47 0.812 3.405 1.315 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.443 0.608 3.603 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.559 1.986 -0.673 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.697 -0.816 1.616 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.696 -0.129 -0.527 1.00 0.00 H new ATOM 801 N PRO A 48 0.826 1.616 6.631 1.00 0.00 N ATOM 802 CA PRO A 48 0.789 0.457 7.527 1.00 0.00 C ATOM 803 C PRO A 48 -0.033 -0.698 6.960 1.00 0.00 C ATOM 804 O PRO A 48 -1.146 -0.507 6.468 1.00 0.00 O ATOM 805 CB PRO A 48 0.142 0.999 8.812 1.00 0.00 C ATOM 806 CG PRO A 48 -0.429 2.329 8.446 1.00 0.00 C ATOM 807 CD PRO A 48 0.410 2.847 7.315 1.00 0.00 C ATOM 0 HA PRO A 48 1.786 0.044 7.684 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -0.635 0.325 9.174 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.878 1.095 9.611 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -1.473 2.235 8.146 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -0.402 3.012 9.295 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.159 3.504 6.657 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.265 3.419 7.674 1.00 0.00 H new ATOM 815 N ALA A 49 0.533 -1.897 7.039 1.00 0.00 N ATOM 816 CA ALA A 49 -0.117 -3.109 6.547 1.00 0.00 C ATOM 817 C ALA A 49 -1.353 -3.475 7.371 1.00 0.00 C ATOM 818 O ALA A 49 -2.103 -4.381 7.006 1.00 0.00 O ATOM 819 CB ALA A 49 0.870 -4.265 6.539 1.00 0.00 C ATOM 0 H ALA A 49 1.455 -2.058 7.445 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.452 -2.910 5.529 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.375 -5.164 6.171 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.710 -4.021 5.889 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.233 -4.440 7.552 1.00 0.00 H new ATOM 825 N ASN A 50 -1.541 -2.799 8.500 1.00 0.00 N ATOM 826 CA ASN A 50 -2.662 -3.089 9.390 1.00 0.00 C ATOM 827 C ASN A 50 -4.018 -2.965 8.691 1.00 0.00 C ATOM 828 O ASN A 50 -5.019 -3.474 9.196 1.00 0.00 O ATOM 829 CB ASN A 50 -2.621 -2.156 10.603 1.00 0.00 C ATOM 830 CG ASN A 50 -2.857 -2.892 11.907 1.00 0.00 C ATOM 831 OD1 ASN A 50 -3.827 -2.626 12.616 1.00 0.00 O ATOM 832 ND2 ASN A 50 -1.967 -3.824 12.230 1.00 0.00 N ATOM 0 H ASN A 50 -0.932 -2.046 8.821 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.555 -4.126 9.709 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.653 -1.656 10.641 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.376 -1.379 10.486 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -2.073 -4.352 13.096 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -1.178 -4.011 11.612 1.00 0.00 H new ATOM 839 N TYR A 51 -4.065 -2.304 7.536 1.00 0.00 N ATOM 840 CA TYR A 51 -5.329 -2.157 6.815 1.00 0.00 C ATOM 841 C TYR A 51 -5.175 -2.448 5.324 1.00 0.00 C ATOM 842 O TYR A 51 -5.820 -1.812 4.490 1.00 0.00 O ATOM 843 CB TYR A 51 -5.921 -0.759 7.020 1.00 0.00 C ATOM 844 CG TYR A 51 -4.949 0.381 6.795 1.00 0.00 C ATOM 845 CD1 TYR A 51 -4.285 0.535 5.583 1.00 0.00 C ATOM 846 CD2 TYR A 51 -4.711 1.314 7.795 1.00 0.00 C ATOM 847 CE1 TYR A 51 -3.411 1.585 5.377 1.00 0.00 C ATOM 848 CE2 TYR A 51 -3.837 2.365 7.597 1.00 0.00 C ATOM 849 CZ TYR A 51 -3.190 2.496 6.387 1.00 0.00 C ATOM 850 OH TYR A 51 -2.323 3.544 6.185 1.00 0.00 O ATOM 0 H TYR A 51 -3.260 -1.869 7.086 1.00 0.00 H new ATOM 0 HA TYR A 51 -6.016 -2.895 7.230 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -6.767 -0.635 6.344 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -6.311 -0.690 8.035 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -4.455 -0.178 4.790 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -5.218 1.216 8.744 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -2.904 1.691 4.429 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.661 3.081 8.386 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.694 4.357 6.587 1.00 0.00 H new ATOM 860 N VAL A 52 -4.333 -3.421 4.990 1.00 0.00 N ATOM 861 CA VAL A 52 -4.120 -3.794 3.595 1.00 0.00 C ATOM 862 C VAL A 52 -4.264 -5.300 3.399 1.00 0.00 C ATOM 863 O VAL A 52 -4.133 -6.076 4.346 1.00 0.00 O ATOM 864 CB VAL A 52 -2.733 -3.346 3.090 1.00 0.00 C ATOM 865 CG1 VAL A 52 -1.625 -4.145 3.760 1.00 0.00 C ATOM 866 CG2 VAL A 52 -2.653 -3.475 1.576 1.00 0.00 C ATOM 0 H VAL A 52 -3.790 -3.963 5.662 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.886 -3.281 3.014 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.595 -2.298 3.355 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.658 -3.810 3.386 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.669 -3.995 4.839 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.753 -5.204 3.536 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.668 -3.155 1.235 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.816 -4.514 1.290 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.417 -2.848 1.117 1.00 0.00 H new ATOM 876 N GLU A 53 -4.534 -5.708 2.163 1.00 0.00 N ATOM 877 CA GLU A 53 -4.695 -7.121 1.841 1.00 0.00 C ATOM 878 C GLU A 53 -3.811 -7.514 0.662 1.00 0.00 C ATOM 879 O GLU A 53 -3.789 -6.834 -0.364 1.00 0.00 O ATOM 880 CB GLU A 53 -6.160 -7.430 1.522 1.00 0.00 C ATOM 881 CG GLU A 53 -6.637 -8.759 2.085 1.00 0.00 C ATOM 882 CD GLU A 53 -8.132 -8.780 2.341 1.00 0.00 C ATOM 883 OE1 GLU A 53 -8.715 -7.695 2.545 1.00 0.00 O ATOM 884 OE2 GLU A 53 -8.719 -9.883 2.338 1.00 0.00 O ATOM 0 H GLU A 53 -4.646 -5.079 1.368 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.390 -7.703 2.710 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.786 -6.631 1.919 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.295 -7.433 0.440 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.380 -9.558 1.389 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.110 -8.965 3.016 1.00 0.00 H new ATOM 891 N VAL A 54 -3.082 -8.615 0.815 1.00 0.00 N ATOM 892 CA VAL A 54 -2.196 -9.097 -0.237 1.00 0.00 C ATOM 893 C VAL A 54 -2.964 -9.918 -1.268 1.00 0.00 C ATOM 894 O VAL A 54 -3.550 -10.950 -0.942 1.00 0.00 O ATOM 895 CB VAL A 54 -1.052 -9.955 0.338 1.00 0.00 C ATOM 896 CG1 VAL A 54 -0.046 -10.306 -0.748 1.00 0.00 C ATOM 897 CG2 VAL A 54 -0.369 -9.234 1.492 1.00 0.00 C ATOM 0 H VAL A 54 -3.088 -9.190 1.658 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.771 -8.217 -0.720 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.479 -10.883 0.720 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.753 -10.912 -0.321 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.545 -10.867 -1.538 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.375 -9.391 -1.164 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.436 -9.856 1.884 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.043 -8.289 1.138 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.096 -9.040 2.281 1.00 0.00 H new ATOM 907 N LEU A 55 -2.956 -9.453 -2.513 1.00 0.00 N ATOM 908 CA LEU A 55 -3.652 -10.144 -3.592 1.00 0.00 C ATOM 909 C LEU A 55 -3.433 -9.433 -4.926 1.00 0.00 C ATOM 910 O LEU A 55 -4.315 -8.727 -5.414 1.00 0.00 O ATOM 911 CB LEU A 55 -5.150 -10.236 -3.289 1.00 0.00 C ATOM 912 CG LEU A 55 -5.750 -9.003 -2.605 1.00 0.00 C ATOM 913 CD1 LEU A 55 -6.900 -8.439 -3.427 1.00 0.00 C ATOM 914 CD2 LEU A 55 -6.219 -9.347 -1.198 1.00 0.00 C ATOM 0 H LEU A 55 -2.475 -8.600 -2.800 1.00 0.00 H new ATOM 0 HA LEU A 55 -3.242 -11.151 -3.666 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.684 -10.410 -4.223 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.324 -11.105 -2.655 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.974 -8.241 -2.533 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.312 -7.564 -2.924 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.536 -8.152 -4.414 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.677 -9.196 -3.533 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.642 -8.459 -0.728 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.978 -10.128 -1.248 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.373 -9.701 -0.609 1.00 0.00 H new ATOM 926 N PRO A 56 -2.247 -9.610 -5.534 1.00 0.00 N ATOM 927 CA PRO A 56 -1.915 -8.982 -6.817 1.00 0.00 C ATOM 928 C PRO A 56 -2.972 -9.248 -7.883 1.00 0.00 C ATOM 929 O PRO A 56 -3.528 -10.343 -7.961 1.00 0.00 O ATOM 930 CB PRO A 56 -0.588 -9.640 -7.201 1.00 0.00 C ATOM 931 CG PRO A 56 0.015 -10.055 -5.905 1.00 0.00 C ATOM 932 CD PRO A 56 -1.138 -10.436 -5.019 1.00 0.00 C ATOM 0 HA PRO A 56 -1.860 -7.896 -6.738 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.745 -10.496 -7.857 1.00 0.00 H new ATOM 0 HB3 PRO A 56 0.060 -8.944 -7.735 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.697 -10.894 -6.042 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.594 -9.243 -5.465 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -1.363 -11.500 -5.087 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -0.929 -10.221 -3.971 1.00 0.00 H new ATOM 940 N LEU A 57 -3.243 -8.238 -8.704 1.00 0.00 N ATOM 941 CA LEU A 57 -4.234 -8.363 -9.767 1.00 0.00 C ATOM 942 C LEU A 57 -3.558 -8.496 -11.128 1.00 0.00 C ATOM 943 O LEU A 57 -4.094 -8.053 -12.144 1.00 0.00 O ATOM 944 CB LEU A 57 -5.169 -7.152 -9.766 1.00 0.00 C ATOM 945 CG LEU A 57 -5.951 -6.938 -8.468 1.00 0.00 C ATOM 946 CD1 LEU A 57 -5.212 -5.975 -7.553 1.00 0.00 C ATOM 947 CD2 LEU A 57 -7.351 -6.423 -8.768 1.00 0.00 C ATOM 0 H LEU A 57 -2.791 -7.325 -8.654 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.818 -9.265 -9.581 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.580 -6.257 -9.969 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.879 -7.260 -10.586 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.040 -7.897 -7.957 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.783 -5.835 -6.635 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.231 -6.383 -7.311 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.092 -5.015 -8.056 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -7.893 -6.277 -7.834 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.283 -5.474 -9.301 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.881 -7.149 -9.385 1.00 0.00 H new