USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 605 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 3 MET CE :methyl -145:sc= -0.645 (180deg=-2.82!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.372 K(o=-0.37,f=-1.8!) USER MOD Single : A 7 GLN : amide:sc= -0.381 K(o=-0.38,f=-3.5!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -137:sc= -0.653 (180deg=-3.14!) USER MOD Single : A 23 LYS NZ :NH3+ -121:sc= -0.0489 (180deg=-0.338) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -100:sc= 0.995 USER MOD Single : A 46 MET CE :methyl 158:sc= -0.147 (180deg=-0.747) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.756 K(o=-0.76,f=-0.15) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 83:sc= 0.958 USER MOD Single : A 81 MET CE :methyl 161:sc= -2.65 (180deg=-3.82!) USER MOD Single : A 82 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 85 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 24 N MET A 3 -10.661 -4.470 -7.690 1.00 0.00 N ATOM 25 CA MET A 3 -10.080 -4.188 -6.346 1.00 0.00 C ATOM 26 C MET A 3 -10.425 -5.343 -5.404 1.00 0.00 C ATOM 27 O MET A 3 -9.694 -5.649 -4.483 1.00 0.00 O ATOM 28 CB MET A 3 -10.661 -2.883 -5.790 1.00 0.00 C ATOM 29 CG MET A 3 -12.167 -3.042 -5.571 1.00 0.00 C ATOM 30 SD MET A 3 -12.739 -1.787 -4.400 1.00 0.00 S ATOM 31 CE MET A 3 -11.710 -2.300 -3.002 1.00 0.00 C ATOM 0 HA MET A 3 -8.998 -4.087 -6.430 1.00 0.00 H new ATOM 0 HB2 MET A 3 -10.172 -2.627 -4.850 1.00 0.00 H new ATOM 0 HB3 MET A 3 -10.469 -2.064 -6.483 1.00 0.00 H new ATOM 0 HG2 MET A 3 -12.696 -2.940 -6.518 1.00 0.00 H new ATOM 0 HG3 MET A 3 -12.387 -4.039 -5.189 1.00 0.00 H new ATOM 0 HE1 MET A 3 -12.258 -2.149 -2.072 1.00 0.00 H new ATOM 0 HE2 MET A 3 -11.455 -3.355 -3.106 1.00 0.00 H new ATOM 0 HE3 MET A 3 -10.796 -1.706 -2.985 1.00 0.00 H new ATOM 41 N THR A 4 -11.537 -5.988 -5.630 1.00 0.00 N ATOM 42 CA THR A 4 -11.930 -7.124 -4.755 1.00 0.00 C ATOM 43 C THR A 4 -10.896 -8.244 -4.883 1.00 0.00 C ATOM 44 O THR A 4 -9.967 -8.334 -4.105 1.00 0.00 O ATOM 45 CB THR A 4 -13.302 -7.641 -5.189 1.00 0.00 C ATOM 46 OG1 THR A 4 -14.299 -6.694 -4.830 1.00 0.00 O ATOM 47 CG2 THR A 4 -13.587 -8.970 -4.495 1.00 0.00 C ATOM 0 H THR A 4 -12.190 -5.775 -6.384 1.00 0.00 H new ATOM 0 HA THR A 4 -11.977 -6.792 -3.718 1.00 0.00 H new ATOM 0 HB THR A 4 -13.312 -7.787 -6.269 1.00 0.00 H new ATOM 0 HG1 THR A 4 -15.179 -7.023 -5.109 1.00 0.00 H new ATOM 0 HG21 THR A 4 -14.565 -9.339 -4.804 1.00 0.00 H new ATOM 0 HG22 THR A 4 -12.822 -9.696 -4.770 1.00 0.00 H new ATOM 0 HG23 THR A 4 -13.578 -8.826 -3.415 1.00 0.00 H new ATOM 55 N ASP A 5 -11.044 -9.098 -5.861 1.00 0.00 N ATOM 56 CA ASP A 5 -10.061 -10.204 -6.032 1.00 0.00 C ATOM 57 C ASP A 5 -8.649 -9.627 -5.946 1.00 0.00 C ATOM 58 O ASP A 5 -7.713 -10.296 -5.556 1.00 0.00 O ATOM 59 CB ASP A 5 -10.262 -10.864 -7.398 1.00 0.00 C ATOM 60 CG ASP A 5 -9.833 -12.331 -7.326 1.00 0.00 C ATOM 61 OD1 ASP A 5 -8.746 -12.586 -6.835 1.00 0.00 O ATOM 62 OD2 ASP A 5 -10.600 -13.174 -7.762 1.00 0.00 O ATOM 0 H ASP A 5 -11.800 -9.077 -6.545 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.205 -10.950 -5.251 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.308 -10.795 -7.697 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.679 -10.341 -8.156 1.00 0.00 H new ATOM 67 N GLN A 6 -8.493 -8.383 -6.303 1.00 0.00 N ATOM 68 CA GLN A 6 -7.148 -7.750 -6.239 1.00 0.00 C ATOM 69 C GLN A 6 -6.515 -8.042 -4.878 1.00 0.00 C ATOM 70 O GLN A 6 -5.402 -8.522 -4.789 1.00 0.00 O ATOM 71 CB GLN A 6 -7.298 -6.239 -6.416 1.00 0.00 C ATOM 72 CG GLN A 6 -5.945 -5.561 -6.192 1.00 0.00 C ATOM 73 CD GLN A 6 -5.435 -4.985 -7.514 1.00 0.00 C ATOM 74 OE1 GLN A 6 -6.212 -4.640 -8.381 1.00 0.00 O ATOM 75 NE2 GLN A 6 -4.149 -4.866 -7.704 1.00 0.00 N ATOM 0 H GLN A 6 -9.242 -7.776 -6.637 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.513 -8.152 -7.029 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.668 -6.015 -7.416 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.032 -5.851 -5.710 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.043 -4.767 -5.451 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.228 -6.280 -5.796 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.497 -5.156 -6.975 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.796 -4.483 -8.581 1.00 0.00 H new ATOM 84 N GLN A 7 -7.217 -7.754 -3.816 1.00 0.00 N ATOM 85 CA GLN A 7 -6.661 -8.012 -2.458 1.00 0.00 C ATOM 86 C GLN A 7 -6.891 -9.476 -2.078 1.00 0.00 C ATOM 87 O GLN A 7 -6.280 -9.993 -1.163 1.00 0.00 O ATOM 88 CB GLN A 7 -7.361 -7.104 -1.444 1.00 0.00 C ATOM 89 CG GLN A 7 -8.877 -7.227 -1.611 1.00 0.00 C ATOM 90 CD GLN A 7 -9.538 -7.298 -0.234 1.00 0.00 C ATOM 91 OE1 GLN A 7 -8.874 -7.513 0.761 1.00 0.00 O ATOM 92 NE2 GLN A 7 -10.827 -7.126 -0.134 1.00 0.00 N ATOM 0 H GLN A 7 -8.154 -7.350 -3.831 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.591 -7.804 -2.457 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.072 -7.382 -0.430 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -7.051 -6.069 -1.591 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.263 -6.373 -2.168 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -9.119 -8.119 -2.189 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -11.384 -6.946 -0.969 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -11.278 -7.172 0.780 1.00 0.00 H new ATOM 101 N ALA A 8 -7.769 -10.150 -2.771 1.00 0.00 N ATOM 102 CA ALA A 8 -8.038 -11.579 -2.447 1.00 0.00 C ATOM 103 C ALA A 8 -6.860 -12.442 -2.908 1.00 0.00 C ATOM 104 O ALA A 8 -6.087 -12.933 -2.109 1.00 0.00 O ATOM 105 CB ALA A 8 -9.313 -12.031 -3.164 1.00 0.00 C ATOM 0 H ALA A 8 -8.311 -9.772 -3.548 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.166 -11.689 -1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.512 -13.076 -2.928 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.152 -11.419 -2.834 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.184 -11.920 -4.241 1.00 0.00 H new ATOM 111 N GLU A 9 -6.718 -12.631 -4.191 1.00 0.00 N ATOM 112 CA GLU A 9 -5.591 -13.462 -4.703 1.00 0.00 C ATOM 113 C GLU A 9 -4.300 -13.083 -3.974 1.00 0.00 C ATOM 114 O GLU A 9 -3.494 -13.929 -3.640 1.00 0.00 O ATOM 115 CB GLU A 9 -5.420 -13.217 -6.203 1.00 0.00 C ATOM 116 CG GLU A 9 -5.587 -14.535 -6.961 1.00 0.00 C ATOM 117 CD GLU A 9 -4.552 -14.611 -8.085 1.00 0.00 C ATOM 118 OE1 GLU A 9 -3.459 -14.104 -7.892 1.00 0.00 O ATOM 119 OE2 GLU A 9 -4.869 -15.175 -9.119 1.00 0.00 O ATOM 0 H GLU A 9 -7.334 -12.246 -4.907 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.809 -14.515 -4.527 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.156 -12.491 -6.549 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.436 -12.793 -6.403 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.463 -15.377 -6.280 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.594 -14.605 -7.374 1.00 0.00 H new ATOM 126 N ALA A 10 -4.094 -11.818 -3.731 1.00 0.00 N ATOM 127 CA ALA A 10 -2.852 -11.386 -3.028 1.00 0.00 C ATOM 128 C ALA A 10 -2.852 -11.941 -1.603 1.00 0.00 C ATOM 129 O ALA A 10 -1.851 -12.425 -1.114 1.00 0.00 O ATOM 130 CB ALA A 10 -2.798 -9.858 -2.979 1.00 0.00 C ATOM 0 H ALA A 10 -4.731 -11.065 -3.989 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.982 -11.764 -3.565 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.890 -9.542 -2.465 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.797 -9.461 -3.994 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.668 -9.480 -2.443 1.00 0.00 H new ATOM 136 N ARG A 11 -3.969 -11.874 -0.931 1.00 0.00 N ATOM 137 CA ARG A 11 -4.033 -12.394 0.463 1.00 0.00 C ATOM 138 C ARG A 11 -3.733 -13.894 0.465 1.00 0.00 C ATOM 139 O ARG A 11 -3.178 -14.424 1.407 1.00 0.00 O ATOM 140 CB ARG A 11 -5.434 -12.154 1.029 1.00 0.00 C ATOM 141 CG ARG A 11 -5.360 -11.116 2.149 1.00 0.00 C ATOM 142 CD ARG A 11 -6.420 -11.429 3.206 1.00 0.00 C ATOM 143 NE ARG A 11 -7.773 -11.328 2.593 1.00 0.00 N ATOM 144 CZ ARG A 11 -8.817 -11.112 3.346 1.00 0.00 C ATOM 145 NH1 ARG A 11 -8.796 -10.149 4.227 1.00 0.00 N ATOM 146 NH2 ARG A 11 -9.880 -11.858 3.219 1.00 0.00 N ATOM 0 H ARG A 11 -4.840 -11.481 -1.288 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.296 -11.877 1.078 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.102 -11.807 0.241 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.849 -13.087 1.410 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.368 -11.123 2.601 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.519 -10.117 1.744 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.264 -12.430 3.608 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.334 -10.733 4.041 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.884 -11.428 1.584 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.965 -9.567 4.326 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.611 -9.979 4.816 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.896 -12.611 2.531 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.695 -11.688 3.808 1.00 0.00 H new ATOM 160 N ALA A 12 -4.095 -14.584 -0.583 1.00 0.00 N ATOM 161 CA ALA A 12 -3.830 -16.049 -0.640 1.00 0.00 C ATOM 162 C ALA A 12 -2.414 -16.327 -0.134 1.00 0.00 C ATOM 163 O ALA A 12 -2.147 -17.346 0.471 1.00 0.00 O ATOM 164 CB ALA A 12 -3.959 -16.534 -2.084 1.00 0.00 C ATOM 0 H ALA A 12 -4.563 -14.196 -1.402 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.551 -16.575 -0.015 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.765 -17.606 -2.127 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.967 -16.333 -2.447 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.237 -16.010 -2.710 1.00 0.00 H new ATOM 170 N PHE A 13 -1.505 -15.423 -0.376 1.00 0.00 N ATOM 171 CA PHE A 13 -0.106 -15.628 0.090 1.00 0.00 C ATOM 172 C PHE A 13 0.048 -15.048 1.497 1.00 0.00 C ATOM 173 O PHE A 13 0.732 -15.601 2.337 1.00 0.00 O ATOM 174 CB PHE A 13 0.854 -14.916 -0.865 1.00 0.00 C ATOM 175 CG PHE A 13 2.275 -15.112 -0.397 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.790 -16.404 -0.245 1.00 0.00 C ATOM 177 CD2 PHE A 13 3.079 -14.000 -0.117 1.00 0.00 C ATOM 178 CE1 PHE A 13 4.109 -16.585 0.189 1.00 0.00 C ATOM 179 CE2 PHE A 13 4.398 -14.181 0.316 1.00 0.00 C ATOM 180 CZ PHE A 13 4.912 -15.473 0.468 1.00 0.00 C ATOM 0 H PHE A 13 -1.672 -14.550 -0.877 1.00 0.00 H new ATOM 0 HA PHE A 13 0.123 -16.693 0.109 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.736 -15.309 -1.875 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.618 -13.853 -0.907 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.170 -17.261 -0.462 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.681 -13.003 -0.235 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.506 -17.582 0.308 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.018 -13.324 0.533 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.930 -15.613 0.801 1.00 0.00 H new ATOM 190 N LEU A 14 -0.580 -13.935 1.759 1.00 0.00 N ATOM 191 CA LEU A 14 -0.472 -13.312 3.109 1.00 0.00 C ATOM 192 C LEU A 14 -1.590 -13.842 4.012 1.00 0.00 C ATOM 193 O LEU A 14 -2.598 -13.193 4.209 1.00 0.00 O ATOM 194 CB LEU A 14 -0.602 -11.792 2.982 1.00 0.00 C ATOM 195 CG LEU A 14 0.329 -11.287 1.880 1.00 0.00 C ATOM 196 CD1 LEU A 14 0.391 -9.760 1.928 1.00 0.00 C ATOM 197 CD2 LEU A 14 1.733 -11.860 2.093 1.00 0.00 C ATOM 0 H LEU A 14 -1.165 -13.428 1.095 1.00 0.00 H new ATOM 0 HA LEU A 14 0.496 -13.562 3.544 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.633 -11.523 2.752 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.352 -11.315 3.930 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.050 -11.607 0.910 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.055 -9.398 1.143 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.608 -9.350 1.777 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.770 -9.442 2.899 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.396 -11.499 1.307 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.113 -11.540 3.063 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.690 -12.949 2.061 1.00 0.00 H new ATOM 209 N SER A 15 -1.422 -15.013 4.561 1.00 0.00 N ATOM 210 CA SER A 15 -2.476 -15.576 5.450 1.00 0.00 C ATOM 211 C SER A 15 -2.972 -14.488 6.407 1.00 0.00 C ATOM 212 O SER A 15 -2.323 -13.479 6.604 1.00 0.00 O ATOM 213 CB SER A 15 -1.896 -16.739 6.256 1.00 0.00 C ATOM 214 OG SER A 15 -2.959 -17.504 6.811 1.00 0.00 O ATOM 0 H SER A 15 -0.601 -15.604 4.432 1.00 0.00 H new ATOM 0 HA SER A 15 -3.309 -15.934 4.844 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.277 -17.367 5.615 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.252 -16.361 7.050 1.00 0.00 H new ATOM 0 HG SER A 15 -2.590 -18.251 7.327 1.00 0.00 H new ATOM 220 N GLU A 16 -4.118 -14.683 7.001 1.00 0.00 N ATOM 221 CA GLU A 16 -4.659 -13.658 7.942 1.00 0.00 C ATOM 222 C GLU A 16 -3.658 -13.418 9.076 1.00 0.00 C ATOM 223 O GLU A 16 -3.731 -12.430 9.779 1.00 0.00 O ATOM 224 CB GLU A 16 -5.982 -14.156 8.529 1.00 0.00 C ATOM 225 CG GLU A 16 -6.384 -13.268 9.710 1.00 0.00 C ATOM 226 CD GLU A 16 -7.858 -13.502 10.047 1.00 0.00 C ATOM 227 OE1 GLU A 16 -8.441 -14.404 9.469 1.00 0.00 O ATOM 228 OE2 GLU A 16 -8.377 -12.775 10.879 1.00 0.00 O ATOM 0 H GLU A 16 -4.704 -15.508 6.876 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.824 -12.725 7.403 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.760 -14.138 7.766 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.880 -15.191 8.857 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.762 -13.493 10.576 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.219 -12.219 9.463 1.00 0.00 H new ATOM 235 N GLU A 17 -2.728 -14.312 9.264 1.00 0.00 N ATOM 236 CA GLU A 17 -1.732 -14.128 10.357 1.00 0.00 C ATOM 237 C GLU A 17 -0.721 -13.054 9.953 1.00 0.00 C ATOM 238 O GLU A 17 -0.237 -12.301 10.776 1.00 0.00 O ATOM 239 CB GLU A 17 -0.998 -15.446 10.609 1.00 0.00 C ATOM 240 CG GLU A 17 -1.686 -16.204 11.744 1.00 0.00 C ATOM 241 CD GLU A 17 -1.614 -17.708 11.474 1.00 0.00 C ATOM 242 OE1 GLU A 17 -0.676 -18.126 10.815 1.00 0.00 O ATOM 243 OE2 GLU A 17 -2.496 -18.415 11.930 1.00 0.00 O ATOM 0 H GLU A 17 -2.614 -15.161 8.710 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.248 -13.819 11.266 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.995 -16.052 9.703 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.043 -15.251 10.866 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.205 -15.971 12.694 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.726 -15.889 11.828 1.00 0.00 H new ATOM 250 N MET A 18 -0.396 -12.978 8.693 1.00 0.00 N ATOM 251 CA MET A 18 0.588 -11.956 8.236 1.00 0.00 C ATOM 252 C MET A 18 -0.048 -10.565 8.294 1.00 0.00 C ATOM 253 O MET A 18 0.523 -9.633 8.825 1.00 0.00 O ATOM 254 CB MET A 18 1.011 -12.262 6.799 1.00 0.00 C ATOM 255 CG MET A 18 2.537 -12.289 6.715 1.00 0.00 C ATOM 256 SD MET A 18 3.062 -13.688 5.695 1.00 0.00 S ATOM 257 CE MET A 18 4.065 -12.745 4.521 1.00 0.00 C ATOM 0 H MET A 18 -0.769 -13.580 7.959 1.00 0.00 H new ATOM 0 HA MET A 18 1.462 -11.981 8.887 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.601 -13.222 6.484 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.612 -11.507 6.122 1.00 0.00 H new ATOM 0 HG2 MET A 18 2.905 -11.356 6.288 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.965 -12.373 7.714 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.873 -13.102 3.509 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.807 -11.688 4.588 1.00 0.00 H new ATOM 0 HE3 MET A 18 5.121 -12.876 4.757 1.00 0.00 H new ATOM 267 N ILE A 19 -1.224 -10.415 7.750 1.00 0.00 N ATOM 268 CA ILE A 19 -1.890 -9.081 7.774 1.00 0.00 C ATOM 269 C ILE A 19 -2.100 -8.645 9.224 1.00 0.00 C ATOM 270 O ILE A 19 -1.993 -7.480 9.554 1.00 0.00 O ATOM 271 CB ILE A 19 -3.243 -9.169 7.066 1.00 0.00 C ATOM 272 CG1 ILE A 19 -3.064 -9.860 5.713 1.00 0.00 C ATOM 273 CG2 ILE A 19 -3.799 -7.761 6.850 1.00 0.00 C ATOM 274 CD1 ILE A 19 -4.031 -11.041 5.614 1.00 0.00 C ATOM 0 H ILE A 19 -1.752 -11.157 7.290 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.262 -8.353 7.261 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.938 -9.743 7.679 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.251 -9.154 4.904 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.037 -10.207 5.602 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.763 -7.824 6.345 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.925 -7.268 7.814 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.105 -7.186 6.237 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.905 -11.535 4.650 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.822 -11.750 6.415 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.056 -10.681 5.706 1.00 0.00 H new ATOM 286 N ALA A 20 -2.393 -9.570 10.094 1.00 0.00 N ATOM 287 CA ALA A 20 -2.606 -9.207 11.522 1.00 0.00 C ATOM 288 C ALA A 20 -1.304 -8.652 12.104 1.00 0.00 C ATOM 289 O ALA A 20 -1.311 -7.880 13.042 1.00 0.00 O ATOM 290 CB ALA A 20 -3.029 -10.450 12.302 1.00 0.00 C ATOM 0 H ALA A 20 -2.494 -10.562 9.878 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.387 -8.450 11.596 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.186 -10.187 13.348 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.955 -10.844 11.884 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.248 -11.207 12.231 1.00 0.00 H new ATOM 296 N GLU A 21 -0.187 -9.038 11.553 1.00 0.00 N ATOM 297 CA GLU A 21 1.114 -8.532 12.071 1.00 0.00 C ATOM 298 C GLU A 21 1.439 -7.195 11.402 1.00 0.00 C ATOM 299 O GLU A 21 2.080 -6.339 11.980 1.00 0.00 O ATOM 300 CB GLU A 21 2.219 -9.541 11.755 1.00 0.00 C ATOM 301 CG GLU A 21 2.754 -10.141 13.057 1.00 0.00 C ATOM 302 CD GLU A 21 3.709 -9.150 13.722 1.00 0.00 C ATOM 303 OE1 GLU A 21 3.639 -7.977 13.392 1.00 0.00 O ATOM 304 OE2 GLU A 21 4.497 -9.579 14.549 1.00 0.00 O ATOM 0 H GLU A 21 -0.119 -9.683 10.766 1.00 0.00 H new ATOM 0 HA GLU A 21 1.047 -8.395 13.150 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.831 -10.331 11.111 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.026 -9.053 11.209 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.928 -10.373 13.729 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.271 -11.079 12.852 1.00 0.00 H new ATOM 311 N PHE A 22 1.000 -7.008 10.187 1.00 0.00 N ATOM 312 CA PHE A 22 1.283 -5.726 9.481 1.00 0.00 C ATOM 313 C PHE A 22 0.399 -4.620 10.059 1.00 0.00 C ATOM 314 O PHE A 22 0.751 -3.458 10.036 1.00 0.00 O ATOM 315 CB PHE A 22 0.987 -5.886 7.989 1.00 0.00 C ATOM 316 CG PHE A 22 2.125 -5.300 7.190 1.00 0.00 C ATOM 317 CD1 PHE A 22 3.325 -6.008 7.057 1.00 0.00 C ATOM 318 CD2 PHE A 22 1.980 -4.047 6.580 1.00 0.00 C ATOM 319 CE1 PHE A 22 4.381 -5.464 6.317 1.00 0.00 C ATOM 320 CE2 PHE A 22 3.037 -3.504 5.840 1.00 0.00 C ATOM 321 CZ PHE A 22 4.237 -4.212 5.709 1.00 0.00 C ATOM 0 H PHE A 22 0.458 -7.687 9.653 1.00 0.00 H new ATOM 0 HA PHE A 22 2.332 -5.463 9.616 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.859 -6.940 7.743 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.053 -5.384 7.736 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.436 -6.975 7.526 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.054 -3.501 6.681 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.307 -6.010 6.215 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.926 -2.538 5.370 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.052 -3.792 5.138 1.00 0.00 H new ATOM 331 N LYS A 23 -0.745 -4.970 10.580 1.00 0.00 N ATOM 332 CA LYS A 23 -1.642 -3.933 11.160 1.00 0.00 C ATOM 333 C LYS A 23 -0.831 -3.043 12.102 1.00 0.00 C ATOM 334 O LYS A 23 -1.117 -1.874 12.272 1.00 0.00 O ATOM 335 CB LYS A 23 -2.773 -4.609 11.937 1.00 0.00 C ATOM 336 CG LYS A 23 -3.943 -4.889 10.992 1.00 0.00 C ATOM 337 CD LYS A 23 -4.968 -5.784 11.693 1.00 0.00 C ATOM 338 CE LYS A 23 -6.165 -4.941 12.133 1.00 0.00 C ATOM 339 NZ LYS A 23 -6.940 -4.514 10.935 1.00 0.00 N ATOM 0 H LYS A 23 -1.096 -5.926 10.629 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.070 -3.328 10.361 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.419 -5.540 12.380 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.099 -3.969 12.757 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.411 -3.952 10.689 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.583 -5.374 10.085 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.295 -6.576 11.020 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.513 -6.268 12.557 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.802 -5.517 12.805 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.823 -4.068 12.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.978 -3.475 10.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.478 -4.874 10.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.906 -4.894 10.993 1.00 0.00 H new ATOM 353 N ALA A 24 0.186 -3.588 12.712 1.00 0.00 N ATOM 354 CA ALA A 24 1.025 -2.778 13.639 1.00 0.00 C ATOM 355 C ALA A 24 2.067 -2.006 12.829 1.00 0.00 C ATOM 356 O ALA A 24 2.434 -0.899 13.166 1.00 0.00 O ATOM 357 CB ALA A 24 1.733 -3.703 14.630 1.00 0.00 C ATOM 0 H ALA A 24 0.472 -4.561 12.608 1.00 0.00 H new ATOM 0 HA ALA A 24 0.393 -2.079 14.187 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.346 -3.109 15.308 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.991 -4.257 15.204 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.367 -4.403 14.085 1.00 0.00 H new ATOM 363 N ALA A 25 2.548 -2.583 11.762 1.00 0.00 N ATOM 364 CA ALA A 25 3.564 -1.880 10.930 1.00 0.00 C ATOM 365 C ALA A 25 3.018 -0.511 10.519 1.00 0.00 C ATOM 366 O ALA A 25 3.755 0.443 10.367 1.00 0.00 O ATOM 367 CB ALA A 25 3.860 -2.709 9.678 1.00 0.00 C ATOM 0 H ALA A 25 2.281 -3.510 11.431 1.00 0.00 H new ATOM 0 HA ALA A 25 4.482 -1.751 11.503 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.603 -2.195 9.069 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.244 -3.686 9.971 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.944 -2.837 9.101 1.00 0.00 H new ATOM 373 N PHE A 26 1.728 -0.408 10.342 1.00 0.00 N ATOM 374 CA PHE A 26 1.129 0.898 9.943 1.00 0.00 C ATOM 375 C PHE A 26 1.649 2.000 10.867 1.00 0.00 C ATOM 376 O PHE A 26 1.952 3.095 10.434 1.00 0.00 O ATOM 377 CB PHE A 26 -0.395 0.813 10.062 1.00 0.00 C ATOM 378 CG PHE A 26 -1.021 1.010 8.702 1.00 0.00 C ATOM 379 CD1 PHE A 26 -1.154 -0.077 7.828 1.00 0.00 C ATOM 380 CD2 PHE A 26 -1.472 2.278 8.314 1.00 0.00 C ATOM 381 CE1 PHE A 26 -1.737 0.105 6.567 1.00 0.00 C ATOM 382 CE2 PHE A 26 -2.055 2.459 7.053 1.00 0.00 C ATOM 383 CZ PHE A 26 -2.187 1.373 6.181 1.00 0.00 C ATOM 0 H PHE A 26 1.063 -1.173 10.457 1.00 0.00 H new ATOM 0 HA PHE A 26 1.404 1.126 8.913 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.685 -0.155 10.470 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.759 1.572 10.754 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.807 -1.055 8.126 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.370 3.116 8.987 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.839 -0.733 5.893 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.403 3.437 6.754 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.637 1.513 5.209 1.00 0.00 H new ATOM 393 N ASP A 27 1.752 1.721 12.138 1.00 0.00 N ATOM 394 CA ASP A 27 2.251 2.750 13.095 1.00 0.00 C ATOM 395 C ASP A 27 3.443 3.488 12.484 1.00 0.00 C ATOM 396 O ASP A 27 3.495 4.702 12.474 1.00 0.00 O ATOM 397 CB ASP A 27 2.688 2.068 14.394 1.00 0.00 C ATOM 398 CG ASP A 27 2.709 3.094 15.528 1.00 0.00 C ATOM 399 OD1 ASP A 27 2.093 4.135 15.371 1.00 0.00 O ATOM 400 OD2 ASP A 27 3.341 2.820 16.535 1.00 0.00 O ATOM 0 H ASP A 27 1.511 0.822 12.556 1.00 0.00 H new ATOM 0 HA ASP A 27 1.454 3.463 13.305 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.004 1.255 14.638 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.677 1.627 14.270 1.00 0.00 H new ATOM 405 N MET A 28 4.405 2.766 11.978 1.00 0.00 N ATOM 406 CA MET A 28 5.593 3.430 11.371 1.00 0.00 C ATOM 407 C MET A 28 5.151 4.304 10.197 1.00 0.00 C ATOM 408 O MET A 28 5.593 5.425 10.044 1.00 0.00 O ATOM 409 CB MET A 28 6.573 2.366 10.873 1.00 0.00 C ATOM 410 CG MET A 28 7.842 2.400 11.725 1.00 0.00 C ATOM 411 SD MET A 28 8.822 0.911 11.407 1.00 0.00 S ATOM 412 CE MET A 28 10.144 1.707 10.462 1.00 0.00 C ATOM 0 H MET A 28 4.420 1.746 11.959 1.00 0.00 H new ATOM 0 HA MET A 28 6.080 4.053 12.121 1.00 0.00 H new ATOM 0 HB2 MET A 28 6.113 1.379 10.927 1.00 0.00 H new ATOM 0 HB3 MET A 28 6.820 2.546 9.827 1.00 0.00 H new ATOM 0 HG2 MET A 28 8.426 3.290 11.491 1.00 0.00 H new ATOM 0 HG3 MET A 28 7.582 2.458 12.782 1.00 0.00 H new ATOM 0 HE1 MET A 28 10.875 0.958 10.158 1.00 0.00 H new ATOM 0 HE2 MET A 28 9.723 2.183 9.577 1.00 0.00 H new ATOM 0 HE3 MET A 28 10.631 2.460 11.081 1.00 0.00 H new ATOM 422 N PHE A 29 4.280 3.800 9.366 1.00 0.00 N ATOM 423 CA PHE A 29 3.812 4.603 8.202 1.00 0.00 C ATOM 424 C PHE A 29 3.060 5.838 8.702 1.00 0.00 C ATOM 425 O PHE A 29 3.643 6.876 8.943 1.00 0.00 O ATOM 426 CB PHE A 29 2.881 3.752 7.337 1.00 0.00 C ATOM 427 CG PHE A 29 3.702 2.938 6.366 1.00 0.00 C ATOM 428 CD1 PHE A 29 4.588 3.579 5.493 1.00 0.00 C ATOM 429 CD2 PHE A 29 3.577 1.544 6.340 1.00 0.00 C ATOM 430 CE1 PHE A 29 5.351 2.825 4.592 1.00 0.00 C ATOM 431 CE2 PHE A 29 4.341 0.790 5.439 1.00 0.00 C ATOM 432 CZ PHE A 29 5.227 1.431 4.566 1.00 0.00 C ATOM 0 H PHE A 29 3.873 2.868 9.443 1.00 0.00 H new ATOM 0 HA PHE A 29 4.671 4.918 7.609 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.283 3.093 7.967 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.185 4.392 6.794 1.00 0.00 H new ATOM 0 HD1 PHE A 29 4.684 4.655 5.514 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.892 1.050 7.014 1.00 0.00 H new ATOM 0 HE1 PHE A 29 6.035 3.319 3.918 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.246 -0.286 5.418 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.816 0.850 3.872 1.00 0.00 H new ATOM 442 N ASP A 30 1.768 5.736 8.863 1.00 0.00 N ATOM 443 CA ASP A 30 0.984 6.907 9.348 1.00 0.00 C ATOM 444 C ASP A 30 1.526 7.354 10.707 1.00 0.00 C ATOM 445 O ASP A 30 2.626 7.009 11.092 1.00 0.00 O ATOM 446 CB ASP A 30 -0.487 6.512 9.490 1.00 0.00 C ATOM 447 CG ASP A 30 -1.370 7.712 9.144 1.00 0.00 C ATOM 448 OD1 ASP A 30 -0.841 8.809 9.068 1.00 0.00 O ATOM 449 OD2 ASP A 30 -2.560 7.513 8.961 1.00 0.00 O ATOM 0 H ASP A 30 1.223 4.894 8.680 1.00 0.00 H new ATOM 0 HA ASP A 30 1.073 7.726 8.634 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.716 5.675 8.830 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -0.689 6.179 10.508 1.00 0.00 H new ATOM 454 N ALA A 31 0.762 8.119 11.437 1.00 0.00 N ATOM 455 CA ALA A 31 1.232 8.589 12.771 1.00 0.00 C ATOM 456 C ALA A 31 0.025 8.960 13.633 1.00 0.00 C ATOM 457 O ALA A 31 -0.166 8.435 14.711 1.00 0.00 O ATOM 458 CB ALA A 31 2.129 9.816 12.591 1.00 0.00 C ATOM 0 H ALA A 31 -0.168 8.439 11.167 1.00 0.00 H new ATOM 0 HA ALA A 31 1.797 7.795 13.260 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.474 10.161 13.566 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.989 9.551 11.975 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.565 10.611 12.104 1.00 0.00 H new ATOM 464 N ASP A 32 -0.793 9.862 13.165 1.00 0.00 N ATOM 465 CA ASP A 32 -1.989 10.265 13.958 1.00 0.00 C ATOM 466 C ASP A 32 -3.184 9.400 13.551 1.00 0.00 C ATOM 467 O ASP A 32 -4.117 9.219 14.308 1.00 0.00 O ATOM 468 CB ASP A 32 -2.308 11.737 13.688 1.00 0.00 C ATOM 469 CG ASP A 32 -1.012 12.503 13.414 1.00 0.00 C ATOM 470 OD1 ASP A 32 -0.304 12.789 14.365 1.00 0.00 O ATOM 471 OD2 ASP A 32 -0.751 12.789 12.257 1.00 0.00 O ATOM 0 H ASP A 32 -0.685 10.337 12.269 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.785 10.127 15.020 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -2.980 11.823 12.834 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -2.824 12.170 14.545 1.00 0.00 H new ATOM 476 N GLY A 33 -3.162 8.865 12.362 1.00 0.00 N ATOM 477 CA GLY A 33 -4.297 8.011 11.908 1.00 0.00 C ATOM 478 C GLY A 33 -4.115 6.590 12.443 1.00 0.00 C ATOM 479 O GLY A 33 -4.841 6.145 13.309 1.00 0.00 O ATOM 0 H GLY A 33 -2.408 8.982 11.685 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -5.241 8.425 12.261 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.342 7.998 10.819 1.00 0.00 H new ATOM 483 N GLY A 34 -3.151 5.872 11.933 1.00 0.00 N ATOM 484 CA GLY A 34 -2.926 4.479 12.415 1.00 0.00 C ATOM 485 C GLY A 34 -3.785 3.511 11.600 1.00 0.00 C ATOM 486 O GLY A 34 -4.044 2.397 12.012 1.00 0.00 O ATOM 0 H GLY A 34 -2.511 6.189 11.205 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.873 4.216 12.319 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.179 4.404 13.473 1.00 0.00 H new ATOM 490 N GLY A 35 -4.231 3.926 10.447 1.00 0.00 N ATOM 491 CA GLY A 35 -5.075 3.030 9.606 1.00 0.00 C ATOM 492 C GLY A 35 -5.420 3.739 8.296 1.00 0.00 C ATOM 493 O GLY A 35 -6.489 3.561 7.746 1.00 0.00 O ATOM 0 H GLY A 35 -4.048 4.848 10.050 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.545 2.100 9.400 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.987 2.765 10.140 1.00 0.00 H new ATOM 497 N ASP A 36 -4.524 4.542 7.793 1.00 0.00 N ATOM 498 CA ASP A 36 -4.800 5.265 6.519 1.00 0.00 C ATOM 499 C ASP A 36 -3.549 6.032 6.088 1.00 0.00 C ATOM 500 O ASP A 36 -3.338 7.163 6.477 1.00 0.00 O ATOM 501 CB ASP A 36 -5.955 6.248 6.727 1.00 0.00 C ATOM 502 CG ASP A 36 -5.928 6.776 8.163 1.00 0.00 C ATOM 503 OD1 ASP A 36 -4.844 7.037 8.657 1.00 0.00 O ATOM 504 OD2 ASP A 36 -6.993 6.911 8.743 1.00 0.00 O ATOM 0 H ASP A 36 -3.612 4.729 8.209 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.071 4.546 5.746 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.872 7.076 6.023 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.906 5.754 6.528 1.00 0.00 H new ATOM 509 N ILE A 37 -2.718 5.424 5.286 1.00 0.00 N ATOM 510 CA ILE A 37 -1.480 6.119 4.831 1.00 0.00 C ATOM 511 C ILE A 37 -1.851 7.260 3.881 1.00 0.00 C ATOM 512 O ILE A 37 -2.814 7.181 3.145 1.00 0.00 O ATOM 513 CB ILE A 37 -0.574 5.125 4.103 1.00 0.00 C ATOM 514 CG1 ILE A 37 -0.440 3.849 4.937 1.00 0.00 C ATOM 515 CG2 ILE A 37 0.809 5.748 3.902 1.00 0.00 C ATOM 516 CD1 ILE A 37 0.613 2.934 4.305 1.00 0.00 C ATOM 0 H ILE A 37 -2.842 4.478 4.927 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.955 6.524 5.696 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.009 4.882 3.134 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.154 4.098 5.959 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.399 3.334 4.991 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.455 5.040 3.383 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.716 6.657 3.308 1.00 0.00 H new ATOM 0 HG23 ILE A 37 1.243 5.992 4.872 1.00 0.00 H new ATOM 0 HD11 ILE A 37 0.709 2.025 4.899 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.308 2.675 3.291 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.573 3.450 4.275 1.00 0.00 H new ATOM 528 N SER A 38 -1.089 8.319 3.893 1.00 0.00 N ATOM 529 CA SER A 38 -1.390 9.465 2.990 1.00 0.00 C ATOM 530 C SER A 38 -0.164 9.761 2.125 1.00 0.00 C ATOM 531 O SER A 38 0.946 9.394 2.459 1.00 0.00 O ATOM 532 CB SER A 38 -1.733 10.698 3.827 1.00 0.00 C ATOM 533 OG SER A 38 -2.839 10.401 4.671 1.00 0.00 O ATOM 0 H SER A 38 -0.271 8.440 4.490 1.00 0.00 H new ATOM 0 HA SER A 38 -2.237 9.214 2.351 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.873 10.995 4.427 1.00 0.00 H new ATOM 0 HB3 SER A 38 -1.973 11.538 3.176 1.00 0.00 H new ATOM 0 HG SER A 38 -3.060 11.189 5.210 1.00 0.00 H new ATOM 539 N THR A 39 -0.350 10.419 1.013 1.00 0.00 N ATOM 540 CA THR A 39 0.810 10.732 0.132 1.00 0.00 C ATOM 541 C THR A 39 1.963 11.279 0.977 1.00 0.00 C ATOM 542 O THR A 39 3.121 11.041 0.693 1.00 0.00 O ATOM 543 CB THR A 39 0.399 11.780 -0.906 1.00 0.00 C ATOM 544 OG1 THR A 39 -0.181 12.895 -0.244 1.00 0.00 O ATOM 545 CG2 THR A 39 -0.618 11.172 -1.873 1.00 0.00 C ATOM 0 H THR A 39 -1.254 10.753 0.677 1.00 0.00 H new ATOM 0 HA THR A 39 1.131 9.823 -0.377 1.00 0.00 H new ATOM 0 HB THR A 39 1.277 12.104 -1.464 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.443 13.568 -0.906 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.910 11.919 -2.611 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.172 10.316 -2.379 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.498 10.847 -1.318 1.00 0.00 H new ATOM 553 N LYS A 40 1.658 12.010 2.013 1.00 0.00 N ATOM 554 CA LYS A 40 2.736 12.573 2.874 1.00 0.00 C ATOM 555 C LYS A 40 3.684 11.453 3.311 1.00 0.00 C ATOM 556 O LYS A 40 4.805 11.360 2.851 1.00 0.00 O ATOM 557 CB LYS A 40 2.113 13.225 4.110 1.00 0.00 C ATOM 558 CG LYS A 40 3.221 13.780 5.007 1.00 0.00 C ATOM 559 CD LYS A 40 2.623 14.781 6.000 1.00 0.00 C ATOM 560 CE LYS A 40 3.047 14.407 7.421 1.00 0.00 C ATOM 561 NZ LYS A 40 2.104 15.019 8.398 1.00 0.00 N ATOM 0 H LYS A 40 0.707 12.242 2.301 1.00 0.00 H new ATOM 0 HA LYS A 40 3.295 13.320 2.310 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.438 14.026 3.810 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.518 12.495 4.659 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.710 12.967 5.544 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.985 14.266 4.400 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.960 15.790 5.763 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.536 14.781 5.922 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.054 13.323 7.536 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.062 14.755 7.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.392 14.765 9.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.119 16.054 8.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.142 14.666 8.220 1.00 0.00 H new ATOM 575 N GLU A 41 3.244 10.601 4.197 1.00 0.00 N ATOM 576 CA GLU A 41 4.121 9.490 4.662 1.00 0.00 C ATOM 577 C GLU A 41 3.922 8.272 3.759 1.00 0.00 C ATOM 578 O GLU A 41 4.146 7.146 4.158 1.00 0.00 O ATOM 579 CB GLU A 41 3.757 9.120 6.101 1.00 0.00 C ATOM 580 CG GLU A 41 3.985 10.329 7.011 1.00 0.00 C ATOM 581 CD GLU A 41 5.457 10.742 6.953 1.00 0.00 C ATOM 582 OE1 GLU A 41 6.277 9.898 6.632 1.00 0.00 O ATOM 583 OE2 GLU A 41 5.741 11.895 7.232 1.00 0.00 O ATOM 0 H GLU A 41 2.315 10.627 4.618 1.00 0.00 H new ATOM 0 HA GLU A 41 5.163 9.809 4.621 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.716 8.803 6.154 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.364 8.279 6.436 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.351 11.158 6.697 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.705 10.084 8.036 1.00 0.00 H new ATOM 590 N LEU A 42 3.502 8.487 2.542 1.00 0.00 N ATOM 591 CA LEU A 42 3.289 7.341 1.614 1.00 0.00 C ATOM 592 C LEU A 42 4.604 7.009 0.906 1.00 0.00 C ATOM 593 O LEU A 42 4.902 5.862 0.639 1.00 0.00 O ATOM 594 CB LEU A 42 2.228 7.715 0.577 1.00 0.00 C ATOM 595 CG LEU A 42 2.100 6.594 -0.456 1.00 0.00 C ATOM 596 CD1 LEU A 42 0.878 5.734 -0.129 1.00 0.00 C ATOM 597 CD2 LEU A 42 1.935 7.204 -1.849 1.00 0.00 C ATOM 0 H LEU A 42 3.297 9.406 2.151 1.00 0.00 H new ATOM 0 HA LEU A 42 2.952 6.472 2.179 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.269 7.882 1.067 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.501 8.648 0.084 1.00 0.00 H new ATOM 0 HG LEU A 42 2.996 5.974 -0.432 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.787 4.936 -0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.994 5.300 0.864 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.019 6.353 -0.152 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.844 6.407 -2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.038 7.823 -1.871 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.805 7.817 -2.083 1.00 0.00 H new ATOM 609 N GLY A 43 5.392 8.002 0.599 1.00 0.00 N ATOM 610 CA GLY A 43 6.686 7.738 -0.093 1.00 0.00 C ATOM 611 C GLY A 43 7.828 8.383 0.695 1.00 0.00 C ATOM 612 O GLY A 43 8.915 7.847 0.781 1.00 0.00 O ATOM 0 H GLY A 43 5.197 8.983 0.797 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.851 6.664 -0.180 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.657 8.139 -1.106 1.00 0.00 H new ATOM 616 N THR A 44 7.590 9.531 1.267 1.00 0.00 N ATOM 617 CA THR A 44 8.664 10.212 2.044 1.00 0.00 C ATOM 618 C THR A 44 8.960 9.421 3.322 1.00 0.00 C ATOM 619 O THR A 44 9.955 9.647 3.983 1.00 0.00 O ATOM 620 CB THR A 44 8.205 11.625 2.416 1.00 0.00 C ATOM 621 OG1 THR A 44 7.144 11.544 3.358 1.00 0.00 O ATOM 622 CG2 THR A 44 7.723 12.351 1.160 1.00 0.00 C ATOM 0 H THR A 44 6.699 10.027 1.230 1.00 0.00 H new ATOM 0 HA THR A 44 9.568 10.267 1.437 1.00 0.00 H new ATOM 0 HB THR A 44 9.037 12.176 2.854 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.288 11.670 2.898 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.396 13.357 1.424 1.00 0.00 H new ATOM 0 HG22 THR A 44 8.539 12.412 0.439 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.890 11.803 0.720 1.00 0.00 H new ATOM 630 N VAL A 45 8.109 8.498 3.680 1.00 0.00 N ATOM 631 CA VAL A 45 8.355 7.704 4.917 1.00 0.00 C ATOM 632 C VAL A 45 9.718 7.015 4.818 1.00 0.00 C ATOM 633 O VAL A 45 10.567 7.171 5.673 1.00 0.00 O ATOM 634 CB VAL A 45 7.255 6.652 5.089 1.00 0.00 C ATOM 635 CG1 VAL A 45 7.049 5.890 3.778 1.00 0.00 C ATOM 636 CG2 VAL A 45 7.663 5.668 6.189 1.00 0.00 C ATOM 0 H VAL A 45 7.257 8.260 3.172 1.00 0.00 H new ATOM 0 HA VAL A 45 8.347 8.370 5.780 1.00 0.00 H new ATOM 0 HB VAL A 45 6.324 7.149 5.363 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.265 5.144 3.910 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.757 6.588 2.993 1.00 0.00 H new ATOM 0 HG13 VAL A 45 7.978 5.394 3.496 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.882 4.918 6.314 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.596 5.178 5.911 1.00 0.00 H new ATOM 0 HG23 VAL A 45 7.802 6.207 7.126 1.00 0.00 H new ATOM 646 N MET A 46 9.940 6.259 3.777 1.00 0.00 N ATOM 647 CA MET A 46 11.250 5.571 3.623 1.00 0.00 C ATOM 648 C MET A 46 12.202 6.473 2.839 1.00 0.00 C ATOM 649 O MET A 46 13.375 6.570 3.143 1.00 0.00 O ATOM 650 CB MET A 46 11.048 4.255 2.869 1.00 0.00 C ATOM 651 CG MET A 46 10.546 4.549 1.455 1.00 0.00 C ATOM 652 SD MET A 46 9.945 3.019 0.698 1.00 0.00 S ATOM 653 CE MET A 46 8.382 2.916 1.604 1.00 0.00 C ATOM 0 H MET A 46 9.270 6.089 3.027 1.00 0.00 H new ATOM 0 HA MET A 46 11.674 5.361 4.605 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.986 3.701 2.826 1.00 0.00 H new ATOM 0 HB3 MET A 46 10.331 3.627 3.398 1.00 0.00 H new ATOM 0 HG2 MET A 46 9.747 5.289 1.488 1.00 0.00 H new ATOM 0 HG3 MET A 46 11.349 4.974 0.853 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.679 2.295 1.048 1.00 0.00 H new ATOM 0 HE2 MET A 46 8.559 2.475 2.585 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.965 3.916 1.725 1.00 0.00 H new ATOM 663 N ARG A 47 11.705 7.137 1.830 1.00 0.00 N ATOM 664 CA ARG A 47 12.578 8.035 1.024 1.00 0.00 C ATOM 665 C ARG A 47 12.734 9.376 1.745 1.00 0.00 C ATOM 666 O ARG A 47 13.306 10.308 1.215 1.00 0.00 O ATOM 667 CB ARG A 47 11.940 8.273 -0.347 1.00 0.00 C ATOM 668 CG ARG A 47 12.886 7.787 -1.450 1.00 0.00 C ATOM 669 CD ARG A 47 13.152 6.291 -1.274 1.00 0.00 C ATOM 670 NE ARG A 47 12.794 5.571 -2.528 1.00 0.00 N ATOM 671 CZ ARG A 47 12.333 4.352 -2.472 1.00 0.00 C ATOM 672 NH1 ARG A 47 11.406 4.045 -1.605 1.00 0.00 N ATOM 673 NH2 ARG A 47 12.798 3.440 -3.280 1.00 0.00 N ATOM 0 H ARG A 47 10.731 7.095 1.530 1.00 0.00 H new ATOM 0 HA ARG A 47 13.556 7.570 0.897 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.989 7.745 -0.412 1.00 0.00 H new ATOM 0 HB3 ARG A 47 11.726 9.333 -0.480 1.00 0.00 H new ATOM 0 HG2 ARG A 47 12.447 7.976 -2.429 1.00 0.00 H new ATOM 0 HG3 ARG A 47 13.824 8.341 -1.409 1.00 0.00 H new ATOM 0 HD2 ARG A 47 14.202 6.123 -1.033 1.00 0.00 H new ATOM 0 HD3 ARG A 47 12.568 5.903 -0.440 1.00 0.00 H new ATOM 0 HE ARG A 47 12.909 6.031 -3.431 1.00 0.00 H new ATOM 0 HH11 ARG A 47 11.043 4.758 -0.972 1.00 0.00 H new ATOM 0 HH12 ARG A 47 11.045 3.092 -1.560 1.00 0.00 H new ATOM 0 HH21 ARG A 47 13.523 3.680 -3.956 1.00 0.00 H new ATOM 0 HH22 ARG A 47 12.437 2.487 -3.235 1.00 0.00 H new ATOM 687 N MET A 48 12.231 9.482 2.948 1.00 0.00 N ATOM 688 CA MET A 48 12.355 10.764 3.700 1.00 0.00 C ATOM 689 C MET A 48 13.764 11.322 3.506 1.00 0.00 C ATOM 690 O MET A 48 13.960 12.513 3.365 1.00 0.00 O ATOM 691 CB MET A 48 12.105 10.512 5.189 1.00 0.00 C ATOM 692 CG MET A 48 11.077 11.515 5.713 1.00 0.00 C ATOM 693 SD MET A 48 10.229 10.815 7.152 1.00 0.00 S ATOM 694 CE MET A 48 11.521 11.167 8.368 1.00 0.00 C ATOM 0 H MET A 48 11.740 8.736 3.441 1.00 0.00 H new ATOM 0 HA MET A 48 11.621 11.480 3.329 1.00 0.00 H new ATOM 0 HB2 MET A 48 11.745 9.494 5.341 1.00 0.00 H new ATOM 0 HB3 MET A 48 13.037 10.607 5.746 1.00 0.00 H new ATOM 0 HG2 MET A 48 11.570 12.448 5.986 1.00 0.00 H new ATOM 0 HG3 MET A 48 10.355 11.753 4.932 1.00 0.00 H new ATOM 0 HE1 MET A 48 11.204 10.812 9.349 1.00 0.00 H new ATOM 0 HE2 MET A 48 12.441 10.659 8.079 1.00 0.00 H new ATOM 0 HE3 MET A 48 11.698 12.242 8.410 1.00 0.00 H new ATOM 704 N LEU A 49 14.746 10.465 3.489 1.00 0.00 N ATOM 705 CA LEU A 49 16.146 10.932 3.294 1.00 0.00 C ATOM 706 C LEU A 49 16.468 10.930 1.797 1.00 0.00 C ATOM 707 O LEU A 49 17.485 10.417 1.375 1.00 0.00 O ATOM 708 CB LEU A 49 17.123 9.994 4.022 1.00 0.00 C ATOM 709 CG LEU A 49 16.379 9.168 5.077 1.00 0.00 C ATOM 710 CD1 LEU A 49 15.938 7.835 4.469 1.00 0.00 C ATOM 711 CD2 LEU A 49 17.308 8.901 6.263 1.00 0.00 C ATOM 0 H LEU A 49 14.638 9.457 3.602 1.00 0.00 H new ATOM 0 HA LEU A 49 16.249 11.938 3.700 1.00 0.00 H new ATOM 0 HB2 LEU A 49 17.605 9.331 3.304 1.00 0.00 H new ATOM 0 HB3 LEU A 49 17.912 10.577 4.497 1.00 0.00 H new ATOM 0 HG LEU A 49 15.502 9.720 5.415 1.00 0.00 H new ATOM 0 HD11 LEU A 49 15.409 7.249 5.221 1.00 0.00 H new ATOM 0 HD12 LEU A 49 15.276 8.022 3.623 1.00 0.00 H new ATOM 0 HD13 LEU A 49 16.814 7.283 4.129 1.00 0.00 H new ATOM 0 HD21 LEU A 49 16.780 8.314 7.014 1.00 0.00 H new ATOM 0 HD22 LEU A 49 18.184 8.350 5.922 1.00 0.00 H new ATOM 0 HD23 LEU A 49 17.623 9.849 6.699 1.00 0.00 H new ATOM 723 N GLY A 50 15.610 11.492 0.985 1.00 0.00 N ATOM 724 CA GLY A 50 15.879 11.507 -0.477 1.00 0.00 C ATOM 725 C GLY A 50 15.002 12.562 -1.149 1.00 0.00 C ATOM 726 O GLY A 50 15.145 13.745 -0.911 1.00 0.00 O ATOM 0 H GLY A 50 14.739 11.938 1.273 1.00 0.00 H new ATOM 0 HA2 GLY A 50 16.931 11.723 -0.661 1.00 0.00 H new ATOM 0 HA3 GLY A 50 15.676 10.525 -0.904 1.00 0.00 H new ATOM 730 N GLN A 51 14.082 12.142 -1.975 1.00 0.00 N ATOM 731 CA GLN A 51 13.186 13.123 -2.648 1.00 0.00 C ATOM 732 C GLN A 51 12.246 12.416 -3.623 1.00 0.00 C ATOM 733 O GLN A 51 11.220 12.957 -3.981 1.00 0.00 O ATOM 734 CB GLN A 51 13.989 14.176 -3.395 1.00 0.00 C ATOM 735 CG GLN A 51 13.174 15.465 -3.381 1.00 0.00 C ATOM 736 CD GLN A 51 13.850 16.516 -4.263 1.00 0.00 C ATOM 737 OE1 GLN A 51 14.862 17.078 -3.893 1.00 0.00 O ATOM 738 NE2 GLN A 51 13.328 16.810 -5.423 1.00 0.00 N ATOM 0 H GLN A 51 13.913 11.164 -2.212 1.00 0.00 H new ATOM 0 HA GLN A 51 12.597 13.614 -1.873 1.00 0.00 H new ATOM 0 HB2 GLN A 51 14.958 14.329 -2.919 1.00 0.00 H new ATOM 0 HB3 GLN A 51 14.184 13.856 -4.419 1.00 0.00 H new ATOM 0 HG2 GLN A 51 12.164 15.271 -3.741 1.00 0.00 H new ATOM 0 HG3 GLN A 51 13.083 15.837 -2.361 1.00 0.00 H new ATOM 0 HE21 GLN A 51 12.479 16.339 -5.734 1.00 0.00 H new ATOM 0 HE22 GLN A 51 13.770 17.511 -6.018 1.00 0.00 H new ATOM 747 N ASN A 52 12.580 11.208 -4.045 1.00 0.00 N ATOM 748 CA ASN A 52 11.692 10.453 -4.980 1.00 0.00 C ATOM 749 C ASN A 52 10.241 10.837 -4.722 1.00 0.00 C ATOM 750 O ASN A 52 9.533 11.225 -5.630 1.00 0.00 O ATOM 751 CB ASN A 52 11.874 8.949 -4.755 1.00 0.00 C ATOM 752 CG ASN A 52 12.154 8.265 -6.095 1.00 0.00 C ATOM 753 OD1 ASN A 52 12.888 7.298 -6.154 1.00 0.00 O ATOM 754 ND2 ASN A 52 11.600 8.729 -7.180 1.00 0.00 N ATOM 0 H ASN A 52 13.434 10.719 -3.776 1.00 0.00 H new ATOM 0 HA ASN A 52 11.954 10.698 -6.009 1.00 0.00 H new ATOM 0 HB2 ASN A 52 12.698 8.771 -4.064 1.00 0.00 H new ATOM 0 HB3 ASN A 52 10.978 8.527 -4.299 1.00 0.00 H new ATOM 0 HD21 ASN A 52 11.783 8.281 -8.078 1.00 0.00 H new ATOM 0 HD22 ASN A 52 10.984 9.540 -7.131 1.00 0.00 H new ATOM 761 N PRO A 53 9.848 10.759 -3.480 1.00 0.00 N ATOM 762 CA PRO A 53 8.492 11.142 -3.075 1.00 0.00 C ATOM 763 C PRO A 53 8.330 12.666 -3.083 1.00 0.00 C ATOM 764 O PRO A 53 9.104 13.389 -2.488 1.00 0.00 O ATOM 765 CB PRO A 53 8.371 10.582 -1.665 1.00 0.00 C ATOM 766 CG PRO A 53 9.799 10.388 -1.131 1.00 0.00 C ATOM 767 CD PRO A 53 10.701 10.271 -2.362 1.00 0.00 C ATOM 0 HA PRO A 53 7.722 10.762 -3.746 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.811 11.265 -1.026 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.830 9.635 -1.672 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.099 11.230 -0.507 1.00 0.00 H new ATOM 0 HG3 PRO A 53 9.866 9.493 -0.513 1.00 0.00 H new ATOM 0 HD2 PRO A 53 11.603 10.874 -2.255 1.00 0.00 H new ATOM 0 HD3 PRO A 53 11.023 9.242 -2.525 1.00 0.00 H new ATOM 775 N THR A 54 7.319 13.153 -3.751 1.00 0.00 N ATOM 776 CA THR A 54 7.085 14.619 -3.804 1.00 0.00 C ATOM 777 C THR A 54 5.594 14.876 -3.594 1.00 0.00 C ATOM 778 O THR A 54 4.802 13.956 -3.541 1.00 0.00 O ATOM 779 CB THR A 54 7.503 15.152 -5.176 1.00 0.00 C ATOM 780 OG1 THR A 54 8.798 14.664 -5.501 1.00 0.00 O ATOM 781 CG2 THR A 54 7.523 16.678 -5.154 1.00 0.00 C ATOM 0 H THR A 54 6.641 12.590 -4.266 1.00 0.00 H new ATOM 0 HA THR A 54 7.667 15.121 -3.031 1.00 0.00 H new ATOM 0 HB THR A 54 6.788 14.813 -5.926 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.065 15.004 -6.380 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.821 17.052 -6.133 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.528 17.051 -4.910 1.00 0.00 H new ATOM 0 HG23 THR A 54 8.234 17.022 -4.402 1.00 0.00 H new ATOM 789 N LYS A 55 5.195 16.109 -3.478 1.00 0.00 N ATOM 790 CA LYS A 55 3.748 16.391 -3.279 1.00 0.00 C ATOM 791 C LYS A 55 2.957 15.825 -4.457 1.00 0.00 C ATOM 792 O LYS A 55 1.977 15.126 -4.284 1.00 0.00 O ATOM 793 CB LYS A 55 3.520 17.901 -3.203 1.00 0.00 C ATOM 794 CG LYS A 55 2.047 18.176 -2.895 1.00 0.00 C ATOM 795 CD LYS A 55 1.293 18.437 -4.201 1.00 0.00 C ATOM 796 CE LYS A 55 0.005 17.611 -4.222 1.00 0.00 C ATOM 797 NZ LYS A 55 -1.150 18.484 -3.871 1.00 0.00 N ATOM 0 H LYS A 55 5.802 16.928 -3.512 1.00 0.00 H new ATOM 0 HA LYS A 55 3.416 15.927 -2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 55 4.152 18.337 -2.430 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.800 18.370 -4.146 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.609 17.325 -2.373 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.957 19.037 -2.233 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.059 19.498 -4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.920 18.175 -5.053 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.143 17.173 -5.209 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.078 16.785 -3.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.026 17.923 -3.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.009 18.881 -2.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.223 19.258 -4.562 1.00 0.00 H new ATOM 811 N GLU A 56 3.373 16.126 -5.655 1.00 0.00 N ATOM 812 CA GLU A 56 2.646 15.612 -6.849 1.00 0.00 C ATOM 813 C GLU A 56 3.262 14.287 -7.302 1.00 0.00 C ATOM 814 O GLU A 56 2.610 13.471 -7.924 1.00 0.00 O ATOM 815 CB GLU A 56 2.729 16.635 -7.988 1.00 0.00 C ATOM 816 CG GLU A 56 4.194 16.977 -8.274 1.00 0.00 C ATOM 817 CD GLU A 56 4.270 17.956 -9.447 1.00 0.00 C ATOM 818 OE1 GLU A 56 4.151 19.146 -9.207 1.00 0.00 O ATOM 819 OE2 GLU A 56 4.445 17.500 -10.565 1.00 0.00 O ATOM 0 H GLU A 56 4.186 16.707 -5.859 1.00 0.00 H new ATOM 0 HA GLU A 56 1.601 15.450 -6.586 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.258 16.233 -8.885 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.181 17.538 -7.718 1.00 0.00 H new ATOM 0 HG2 GLU A 56 4.655 17.416 -7.389 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.751 16.070 -8.507 1.00 0.00 H new ATOM 826 N GLU A 57 4.514 14.066 -7.003 1.00 0.00 N ATOM 827 CA GLU A 57 5.162 12.793 -7.426 1.00 0.00 C ATOM 828 C GLU A 57 4.531 11.626 -6.665 1.00 0.00 C ATOM 829 O GLU A 57 4.523 10.502 -7.125 1.00 0.00 O ATOM 830 CB GLU A 57 6.661 12.850 -7.127 1.00 0.00 C ATOM 831 CG GLU A 57 7.370 11.710 -7.857 1.00 0.00 C ATOM 832 CD GLU A 57 7.816 12.189 -9.240 1.00 0.00 C ATOM 833 OE1 GLU A 57 7.809 13.388 -9.460 1.00 0.00 O ATOM 834 OE2 GLU A 57 8.156 11.347 -10.055 1.00 0.00 O ATOM 0 H GLU A 57 5.113 14.710 -6.486 1.00 0.00 H new ATOM 0 HA GLU A 57 5.017 12.652 -8.497 1.00 0.00 H new ATOM 0 HB2 GLU A 57 7.070 13.809 -7.445 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.832 12.770 -6.053 1.00 0.00 H new ATOM 0 HG2 GLU A 57 8.233 11.376 -7.281 1.00 0.00 H new ATOM 0 HG3 GLU A 57 6.701 10.855 -7.955 1.00 0.00 H new ATOM 841 N LEU A 58 3.998 11.888 -5.503 1.00 0.00 N ATOM 842 CA LEU A 58 3.361 10.798 -4.712 1.00 0.00 C ATOM 843 C LEU A 58 1.900 10.647 -5.145 1.00 0.00 C ATOM 844 O LEU A 58 1.198 9.764 -4.695 1.00 0.00 O ATOM 845 CB LEU A 58 3.422 11.149 -3.224 1.00 0.00 C ATOM 846 CG LEU A 58 4.858 10.987 -2.722 1.00 0.00 C ATOM 847 CD1 LEU A 58 5.168 12.077 -1.693 1.00 0.00 C ATOM 848 CD2 LEU A 58 5.017 9.612 -2.072 1.00 0.00 C ATOM 0 H LEU A 58 3.976 12.810 -5.067 1.00 0.00 H new ATOM 0 HA LEU A 58 3.890 9.861 -4.885 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.083 12.173 -3.066 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.752 10.501 -2.659 1.00 0.00 H new ATOM 0 HG LEU A 58 5.548 11.076 -3.561 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.191 11.960 -1.336 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.055 13.057 -2.156 1.00 0.00 H new ATOM 0 HD13 LEU A 58 4.479 11.991 -0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.040 9.495 -1.714 1.00 0.00 H new ATOM 0 HD22 LEU A 58 4.326 9.524 -1.233 1.00 0.00 H new ATOM 0 HD23 LEU A 58 4.798 8.836 -2.805 1.00 0.00 H new ATOM 860 N ASP A 59 1.440 11.502 -6.019 1.00 0.00 N ATOM 861 CA ASP A 59 0.028 11.409 -6.481 1.00 0.00 C ATOM 862 C ASP A 59 -0.058 10.470 -7.689 1.00 0.00 C ATOM 863 O ASP A 59 -1.130 10.071 -8.099 1.00 0.00 O ATOM 864 CB ASP A 59 -0.471 12.800 -6.878 1.00 0.00 C ATOM 865 CG ASP A 59 -1.998 12.785 -6.975 1.00 0.00 C ATOM 866 OD1 ASP A 59 -2.508 12.176 -7.902 1.00 0.00 O ATOM 867 OD2 ASP A 59 -2.632 13.382 -6.121 1.00 0.00 O ATOM 0 H ASP A 59 1.983 12.260 -6.432 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.591 11.017 -5.675 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -0.150 13.537 -6.142 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -0.038 13.094 -7.834 1.00 0.00 H new ATOM 872 N ALA A 60 1.061 10.114 -8.263 1.00 0.00 N ATOM 873 CA ALA A 60 1.035 9.200 -9.441 1.00 0.00 C ATOM 874 C ALA A 60 1.055 7.750 -8.957 1.00 0.00 C ATOM 875 O ALA A 60 0.276 6.928 -9.397 1.00 0.00 O ATOM 876 CB ALA A 60 2.258 9.463 -10.324 1.00 0.00 C ATOM 0 H ALA A 60 1.989 10.416 -7.967 1.00 0.00 H new ATOM 0 HA ALA A 60 0.129 9.379 -10.020 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.236 8.794 -11.184 1.00 0.00 H new ATOM 0 HB2 ALA A 60 2.243 10.497 -10.668 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.167 9.286 -9.749 1.00 0.00 H new ATOM 882 N ILE A 61 1.930 7.430 -8.044 1.00 0.00 N ATOM 883 CA ILE A 61 1.981 6.034 -7.527 1.00 0.00 C ATOM 884 C ILE A 61 0.704 5.763 -6.738 1.00 0.00 C ATOM 885 O ILE A 61 0.358 4.632 -6.460 1.00 0.00 O ATOM 886 CB ILE A 61 3.184 5.853 -6.600 1.00 0.00 C ATOM 887 CG1 ILE A 61 4.313 6.784 -7.028 1.00 0.00 C ATOM 888 CG2 ILE A 61 3.673 4.409 -6.663 1.00 0.00 C ATOM 889 CD1 ILE A 61 4.386 7.950 -6.047 1.00 0.00 C ATOM 0 H ILE A 61 2.609 8.072 -7.635 1.00 0.00 H new ATOM 0 HA ILE A 61 2.073 5.342 -8.364 1.00 0.00 H new ATOM 0 HB ILE A 61 2.882 6.092 -5.580 1.00 0.00 H new ATOM 0 HG12 ILE A 61 5.260 6.245 -7.045 1.00 0.00 H new ATOM 0 HG13 ILE A 61 4.137 7.152 -8.039 1.00 0.00 H new ATOM 0 HG21 ILE A 61 4.530 4.286 -6.001 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.872 3.740 -6.349 1.00 0.00 H new ATOM 0 HG23 ILE A 61 3.967 4.169 -7.685 1.00 0.00 H new ATOM 0 HD11 ILE A 61 5.190 8.624 -6.342 1.00 0.00 H new ATOM 0 HD12 ILE A 61 3.439 8.490 -6.053 1.00 0.00 H new ATOM 0 HD13 ILE A 61 4.581 7.570 -5.044 1.00 0.00 H new ATOM 901 N ILE A 62 0.003 6.798 -6.369 1.00 0.00 N ATOM 902 CA ILE A 62 -1.248 6.609 -5.594 1.00 0.00 C ATOM 903 C ILE A 62 -2.392 6.280 -6.557 1.00 0.00 C ATOM 904 O ILE A 62 -3.125 5.331 -6.368 1.00 0.00 O ATOM 905 CB ILE A 62 -1.567 7.898 -4.827 1.00 0.00 C ATOM 906 CG1 ILE A 62 -0.669 7.987 -3.591 1.00 0.00 C ATOM 907 CG2 ILE A 62 -3.033 7.898 -4.386 1.00 0.00 C ATOM 908 CD1 ILE A 62 -1.122 6.955 -2.555 1.00 0.00 C ATOM 0 H ILE A 62 0.245 7.768 -6.573 1.00 0.00 H new ATOM 0 HA ILE A 62 -1.126 5.790 -4.886 1.00 0.00 H new ATOM 0 HB ILE A 62 -1.389 8.754 -5.478 1.00 0.00 H new ATOM 0 HG12 ILE A 62 0.369 7.807 -3.869 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -0.716 8.990 -3.166 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -3.249 8.818 -3.842 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -3.677 7.835 -5.263 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.218 7.041 -3.738 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.482 7.018 -1.675 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.154 7.156 -2.269 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -1.052 5.955 -2.983 1.00 0.00 H new ATOM 920 N GLU A 63 -2.551 7.063 -7.588 1.00 0.00 N ATOM 921 CA GLU A 63 -3.648 6.808 -8.564 1.00 0.00 C ATOM 922 C GLU A 63 -3.741 5.311 -8.875 1.00 0.00 C ATOM 923 O GLU A 63 -4.783 4.812 -9.252 1.00 0.00 O ATOM 924 CB GLU A 63 -3.366 7.575 -9.857 1.00 0.00 C ATOM 925 CG GLU A 63 -4.689 7.954 -10.526 1.00 0.00 C ATOM 926 CD GLU A 63 -4.463 8.165 -12.024 1.00 0.00 C ATOM 927 OE1 GLU A 63 -3.855 9.161 -12.378 1.00 0.00 O ATOM 928 OE2 GLU A 63 -4.903 7.325 -12.793 1.00 0.00 O ATOM 0 H GLU A 63 -1.966 7.872 -7.797 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.591 7.142 -8.132 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -2.786 8.472 -9.641 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.767 6.963 -10.532 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -5.427 7.168 -10.366 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -5.088 8.863 -10.076 1.00 0.00 H new ATOM 935 N GLU A 64 -2.662 4.590 -8.734 1.00 0.00 N ATOM 936 CA GLU A 64 -2.704 3.129 -9.039 1.00 0.00 C ATOM 937 C GLU A 64 -3.149 2.338 -7.804 1.00 0.00 C ATOM 938 O GLU A 64 -2.704 1.230 -7.578 1.00 0.00 O ATOM 939 CB GLU A 64 -1.313 2.657 -9.477 1.00 0.00 C ATOM 940 CG GLU A 64 -0.400 2.542 -8.254 1.00 0.00 C ATOM 941 CD GLU A 64 1.025 2.943 -8.640 1.00 0.00 C ATOM 942 OE1 GLU A 64 1.212 3.381 -9.763 1.00 0.00 O ATOM 943 OE2 GLU A 64 1.905 2.804 -7.807 1.00 0.00 O ATOM 0 H GLU A 64 -1.758 4.945 -8.423 1.00 0.00 H new ATOM 0 HA GLU A 64 -3.420 2.958 -9.843 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -1.387 1.693 -9.980 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -0.889 3.359 -10.195 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -0.765 3.184 -7.453 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -0.411 1.521 -7.874 1.00 0.00 H new ATOM 950 N VAL A 65 -4.026 2.887 -7.007 1.00 0.00 N ATOM 951 CA VAL A 65 -4.495 2.152 -5.797 1.00 0.00 C ATOM 952 C VAL A 65 -5.646 2.920 -5.151 1.00 0.00 C ATOM 953 O VAL A 65 -6.703 2.377 -4.903 1.00 0.00 O ATOM 954 CB VAL A 65 -3.348 2.013 -4.791 1.00 0.00 C ATOM 955 CG1 VAL A 65 -2.580 0.720 -5.067 1.00 0.00 C ATOM 956 CG2 VAL A 65 -2.397 3.205 -4.921 1.00 0.00 C ATOM 0 H VAL A 65 -4.437 3.811 -7.141 1.00 0.00 H new ATOM 0 HA VAL A 65 -4.835 1.159 -6.091 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.758 1.987 -3.782 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -1.764 0.622 -4.351 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -3.254 -0.131 -4.969 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -2.174 0.747 -6.078 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -1.583 3.101 -4.203 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -1.988 3.236 -5.931 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -2.941 4.128 -4.721 1.00 0.00 H new ATOM 966 N ASP A 66 -5.451 4.182 -4.875 1.00 0.00 N ATOM 967 CA ASP A 66 -6.533 4.987 -4.244 1.00 0.00 C ATOM 968 C ASP A 66 -7.775 4.960 -5.139 1.00 0.00 C ATOM 969 O ASP A 66 -7.962 5.813 -5.984 1.00 0.00 O ATOM 970 CB ASP A 66 -6.059 6.431 -4.076 1.00 0.00 C ATOM 971 CG ASP A 66 -5.749 7.030 -5.448 1.00 0.00 C ATOM 972 OD1 ASP A 66 -5.410 6.270 -6.341 1.00 0.00 O ATOM 973 OD2 ASP A 66 -5.855 8.238 -5.584 1.00 0.00 O ATOM 0 H ASP A 66 -4.586 4.690 -5.061 1.00 0.00 H new ATOM 0 HA ASP A 66 -6.778 4.568 -3.268 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -6.827 7.021 -3.575 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -5.171 6.462 -3.445 1.00 0.00 H new ATOM 978 N GLU A 67 -8.625 3.986 -4.961 1.00 0.00 N ATOM 979 CA GLU A 67 -9.853 3.902 -5.800 1.00 0.00 C ATOM 980 C GLU A 67 -10.854 4.969 -5.352 1.00 0.00 C ATOM 981 O GLU A 67 -11.564 5.543 -6.154 1.00 0.00 O ATOM 982 CB GLU A 67 -10.481 2.515 -5.643 1.00 0.00 C ATOM 983 CG GLU A 67 -11.694 2.393 -6.566 1.00 0.00 C ATOM 984 CD GLU A 67 -11.633 1.062 -7.319 1.00 0.00 C ATOM 985 OE1 GLU A 67 -10.585 0.763 -7.869 1.00 0.00 O ATOM 986 OE2 GLU A 67 -12.633 0.364 -7.331 1.00 0.00 O ATOM 0 H GLU A 67 -8.521 3.244 -4.269 1.00 0.00 H new ATOM 0 HA GLU A 67 -9.591 4.068 -6.845 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -9.749 1.744 -5.884 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -10.782 2.356 -4.607 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -12.614 2.452 -5.984 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -11.711 3.222 -7.273 1.00 0.00 H new ATOM 993 N ASP A 68 -10.918 5.236 -4.077 1.00 0.00 N ATOM 994 CA ASP A 68 -11.873 6.265 -3.577 1.00 0.00 C ATOM 995 C ASP A 68 -11.434 7.649 -4.059 1.00 0.00 C ATOM 996 O ASP A 68 -12.193 8.597 -4.029 1.00 0.00 O ATOM 997 CB ASP A 68 -11.892 6.241 -2.048 1.00 0.00 C ATOM 998 CG ASP A 68 -13.132 5.490 -1.561 1.00 0.00 C ATOM 999 OD1 ASP A 68 -14.215 5.808 -2.025 1.00 0.00 O ATOM 1000 OD2 ASP A 68 -12.979 4.608 -0.733 1.00 0.00 O ATOM 0 H ASP A 68 -10.350 4.786 -3.359 1.00 0.00 H new ATOM 0 HA ASP A 68 -12.871 6.049 -3.958 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -10.991 5.758 -1.671 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -11.895 7.259 -1.658 1.00 0.00 H new ATOM 1005 N GLY A 69 -10.211 7.773 -4.499 1.00 0.00 N ATOM 1006 CA GLY A 69 -9.724 9.097 -4.980 1.00 0.00 C ATOM 1007 C GLY A 69 -9.555 10.039 -3.788 1.00 0.00 C ATOM 1008 O GLY A 69 -10.273 11.009 -3.643 1.00 0.00 O ATOM 0 H GLY A 69 -9.529 7.016 -4.546 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -8.775 8.980 -5.503 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -10.431 9.519 -5.694 1.00 0.00 H new ATOM 1012 N SER A 70 -8.612 9.762 -2.929 1.00 0.00 N ATOM 1013 CA SER A 70 -8.403 10.642 -1.745 1.00 0.00 C ATOM 1014 C SER A 70 -6.904 10.865 -1.525 1.00 0.00 C ATOM 1015 O SER A 70 -6.494 11.463 -0.551 1.00 0.00 O ATOM 1016 CB SER A 70 -9.007 9.978 -0.509 1.00 0.00 C ATOM 1017 OG SER A 70 -10.332 9.558 -0.802 1.00 0.00 O ATOM 0 H SER A 70 -7.978 8.966 -2.996 1.00 0.00 H new ATOM 0 HA SER A 70 -8.887 11.603 -1.918 1.00 0.00 H new ATOM 0 HB2 SER A 70 -8.401 9.124 -0.208 1.00 0.00 H new ATOM 0 HB3 SER A 70 -9.011 10.676 0.328 1.00 0.00 H new ATOM 0 HG SER A 70 -10.722 9.130 -0.011 1.00 0.00 H new ATOM 1023 N GLY A 71 -6.084 10.392 -2.423 1.00 0.00 N ATOM 1024 CA GLY A 71 -4.613 10.581 -2.261 1.00 0.00 C ATOM 1025 C GLY A 71 -4.115 9.752 -1.076 1.00 0.00 C ATOM 1026 O GLY A 71 -3.128 10.080 -0.447 1.00 0.00 O ATOM 0 H GLY A 71 -6.367 9.884 -3.261 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -4.095 10.279 -3.172 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -4.387 11.635 -2.100 1.00 0.00 H new ATOM 1030 N THR A 72 -4.790 8.679 -0.766 1.00 0.00 N ATOM 1031 CA THR A 72 -4.354 7.828 0.380 1.00 0.00 C ATOM 1032 C THR A 72 -4.879 6.404 0.182 1.00 0.00 C ATOM 1033 O THR A 72 -5.765 6.163 -0.614 1.00 0.00 O ATOM 1034 CB THR A 72 -4.899 8.397 1.700 1.00 0.00 C ATOM 1035 OG1 THR A 72 -5.350 7.330 2.524 1.00 0.00 O ATOM 1036 CG2 THR A 72 -6.064 9.353 1.422 1.00 0.00 C ATOM 0 H THR A 72 -5.624 8.354 -1.255 1.00 0.00 H new ATOM 0 HA THR A 72 -3.265 7.817 0.422 1.00 0.00 H new ATOM 0 HB THR A 72 -4.104 8.944 2.207 1.00 0.00 H new ATOM 0 HG1 THR A 72 -4.588 6.941 3.002 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.442 9.750 2.364 1.00 0.00 H new ATOM 0 HG22 THR A 72 -5.719 10.175 0.795 1.00 0.00 H new ATOM 0 HG23 THR A 72 -6.861 8.815 0.909 1.00 0.00 H new ATOM 1044 N ILE A 73 -4.339 5.459 0.902 1.00 0.00 N ATOM 1045 CA ILE A 73 -4.808 4.053 0.756 1.00 0.00 C ATOM 1046 C ILE A 73 -4.947 3.414 2.139 1.00 0.00 C ATOM 1047 O ILE A 73 -4.254 3.769 3.071 1.00 0.00 O ATOM 1048 CB ILE A 73 -3.794 3.259 -0.070 1.00 0.00 C ATOM 1049 CG1 ILE A 73 -3.703 3.854 -1.477 1.00 0.00 C ATOM 1050 CG2 ILE A 73 -4.243 1.800 -0.161 1.00 0.00 C ATOM 1051 CD1 ILE A 73 -2.288 4.382 -1.720 1.00 0.00 C ATOM 0 H ILE A 73 -3.594 5.600 1.584 1.00 0.00 H new ATOM 0 HA ILE A 73 -5.775 4.045 0.252 1.00 0.00 H new ATOM 0 HB ILE A 73 -2.816 3.310 0.409 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -3.952 3.096 -2.220 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -4.427 4.661 -1.589 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -3.521 1.233 -0.749 1.00 0.00 H new ATOM 0 HG22 ILE A 73 -4.307 1.376 0.841 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -5.221 1.749 -0.640 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.225 4.805 -2.722 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -2.056 5.153 -0.985 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -1.573 3.564 -1.626 1.00 0.00 H new ATOM 1063 N ASP A 74 -5.836 2.469 2.277 1.00 0.00 N ATOM 1064 CA ASP A 74 -6.017 1.803 3.598 1.00 0.00 C ATOM 1065 C ASP A 74 -5.055 0.619 3.699 1.00 0.00 C ATOM 1066 O ASP A 74 -4.229 0.405 2.833 1.00 0.00 O ATOM 1067 CB ASP A 74 -7.459 1.308 3.726 1.00 0.00 C ATOM 1068 CG ASP A 74 -8.417 2.490 3.563 1.00 0.00 C ATOM 1069 OD1 ASP A 74 -8.718 3.125 4.561 1.00 0.00 O ATOM 1070 OD2 ASP A 74 -8.835 2.739 2.444 1.00 0.00 O ATOM 0 H ASP A 74 -6.445 2.129 1.532 1.00 0.00 H new ATOM 0 HA ASP A 74 -5.808 2.512 4.400 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -7.664 0.552 2.968 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -7.608 0.835 4.697 1.00 0.00 H new ATOM 1075 N PHE A 75 -5.146 -0.153 4.747 1.00 0.00 N ATOM 1076 CA PHE A 75 -4.226 -1.316 4.891 1.00 0.00 C ATOM 1077 C PHE A 75 -4.729 -2.478 4.023 1.00 0.00 C ATOM 1078 O PHE A 75 -4.057 -3.476 3.854 1.00 0.00 O ATOM 1079 CB PHE A 75 -4.143 -1.725 6.375 1.00 0.00 C ATOM 1080 CG PHE A 75 -5.091 -2.867 6.684 1.00 0.00 C ATOM 1081 CD1 PHE A 75 -6.448 -2.765 6.353 1.00 0.00 C ATOM 1082 CD2 PHE A 75 -4.606 -4.025 7.303 1.00 0.00 C ATOM 1083 CE1 PHE A 75 -7.319 -3.823 6.642 1.00 0.00 C ATOM 1084 CE2 PHE A 75 -5.476 -5.082 7.591 1.00 0.00 C ATOM 1085 CZ PHE A 75 -6.833 -4.981 7.262 1.00 0.00 C ATOM 0 H PHE A 75 -5.815 -0.029 5.507 1.00 0.00 H new ATOM 0 HA PHE A 75 -3.226 -1.045 4.554 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -3.122 -2.021 6.617 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -4.384 -0.869 7.005 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -6.822 -1.872 5.875 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -3.560 -4.103 7.558 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -8.366 -3.746 6.387 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -5.101 -5.976 8.067 1.00 0.00 H new ATOM 0 HZ PHE A 75 -7.505 -5.796 7.486 1.00 0.00 H new ATOM 1095 N GLU A 76 -5.906 -2.353 3.471 1.00 0.00 N ATOM 1096 CA GLU A 76 -6.446 -3.447 2.616 1.00 0.00 C ATOM 1097 C GLU A 76 -5.851 -3.332 1.211 1.00 0.00 C ATOM 1098 O GLU A 76 -5.201 -4.238 0.725 1.00 0.00 O ATOM 1099 CB GLU A 76 -7.970 -3.330 2.536 1.00 0.00 C ATOM 1100 CG GLU A 76 -8.507 -4.327 1.507 1.00 0.00 C ATOM 1101 CD GLU A 76 -9.336 -3.585 0.457 1.00 0.00 C ATOM 1102 OE1 GLU A 76 -10.153 -2.766 0.845 1.00 0.00 O ATOM 1103 OE2 GLU A 76 -9.143 -3.851 -0.718 1.00 0.00 O ATOM 0 H GLU A 76 -6.515 -1.542 3.575 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.180 -4.412 3.048 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.412 -3.526 3.513 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -8.253 -2.315 2.256 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -7.680 -4.851 1.028 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -9.119 -5.081 2.002 1.00 0.00 H new ATOM 1110 N GLU A 77 -6.066 -2.225 0.554 1.00 0.00 N ATOM 1111 CA GLU A 77 -5.512 -2.052 -0.819 1.00 0.00 C ATOM 1112 C GLU A 77 -4.009 -1.771 -0.731 1.00 0.00 C ATOM 1113 O GLU A 77 -3.276 -1.955 -1.683 1.00 0.00 O ATOM 1114 CB GLU A 77 -6.211 -0.878 -1.509 1.00 0.00 C ATOM 1115 CG GLU A 77 -5.987 -0.967 -3.020 1.00 0.00 C ATOM 1116 CD GLU A 77 -7.287 -1.396 -3.706 1.00 0.00 C ATOM 1117 OE1 GLU A 77 -8.121 -1.982 -3.036 1.00 0.00 O ATOM 1118 OE2 GLU A 77 -7.425 -1.129 -4.889 1.00 0.00 O ATOM 0 H GLU A 77 -6.601 -1.433 0.909 1.00 0.00 H new ATOM 0 HA GLU A 77 -5.679 -2.962 -1.395 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -7.278 -0.895 -1.287 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -5.821 0.066 -1.128 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -5.661 -0.002 -3.407 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -5.195 -1.683 -3.239 1.00 0.00 H new ATOM 1125 N PHE A 78 -3.544 -1.328 0.405 1.00 0.00 N ATOM 1126 CA PHE A 78 -2.090 -1.038 0.553 1.00 0.00 C ATOM 1127 C PHE A 78 -1.305 -2.350 0.529 1.00 0.00 C ATOM 1128 O PHE A 78 -0.107 -2.366 0.327 1.00 0.00 O ATOM 1129 CB PHE A 78 -1.844 -0.324 1.884 1.00 0.00 C ATOM 1130 CG PHE A 78 -0.361 -0.115 2.075 1.00 0.00 C ATOM 1131 CD1 PHE A 78 0.390 0.513 1.074 1.00 0.00 C ATOM 1132 CD2 PHE A 78 0.261 -0.547 3.252 1.00 0.00 C ATOM 1133 CE1 PHE A 78 1.765 0.707 1.251 1.00 0.00 C ATOM 1134 CE2 PHE A 78 1.637 -0.351 3.428 1.00 0.00 C ATOM 1135 CZ PHE A 78 2.389 0.275 2.427 1.00 0.00 C ATOM 0 H PHE A 78 -4.108 -1.154 1.237 1.00 0.00 H new ATOM 0 HA PHE A 78 -1.762 -0.400 -0.268 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -2.362 0.635 1.896 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -2.248 -0.915 2.706 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -0.091 0.847 0.167 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -0.319 -1.031 4.024 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.345 1.191 0.479 1.00 0.00 H new ATOM 0 HE2 PHE A 78 2.118 -0.683 4.336 1.00 0.00 H new ATOM 0 HZ PHE A 78 3.450 0.425 2.562 1.00 0.00 H new ATOM 1145 N LEU A 79 -1.971 -3.453 0.736 1.00 0.00 N ATOM 1146 CA LEU A 79 -1.265 -4.764 0.727 1.00 0.00 C ATOM 1147 C LEU A 79 -1.115 -5.253 -0.715 1.00 0.00 C ATOM 1148 O LEU A 79 -0.282 -6.085 -1.013 1.00 0.00 O ATOM 1149 CB LEU A 79 -2.074 -5.782 1.533 1.00 0.00 C ATOM 1150 CG LEU A 79 -1.898 -5.499 3.026 1.00 0.00 C ATOM 1151 CD1 LEU A 79 -3.143 -5.962 3.786 1.00 0.00 C ATOM 1152 CD2 LEU A 79 -0.672 -6.254 3.546 1.00 0.00 C ATOM 0 H LEU A 79 -2.975 -3.502 0.911 1.00 0.00 H new ATOM 0 HA LEU A 79 -0.277 -4.650 1.174 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -3.128 -5.723 1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -1.741 -6.794 1.301 1.00 0.00 H new ATOM 0 HG LEU A 79 -1.759 -4.429 3.178 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -3.016 -5.760 4.850 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -4.016 -5.424 3.416 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -3.285 -7.032 3.635 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -0.545 -6.053 4.610 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -0.812 -7.324 3.393 1.00 0.00 H new ATOM 0 HD23 LEU A 79 0.215 -5.923 3.006 1.00 0.00 H new ATOM 1164 N VAL A 80 -1.911 -4.739 -1.612 1.00 0.00 N ATOM 1165 CA VAL A 80 -1.807 -5.175 -3.033 1.00 0.00 C ATOM 1166 C VAL A 80 -0.517 -4.617 -3.640 1.00 0.00 C ATOM 1167 O VAL A 80 -0.005 -5.130 -4.615 1.00 0.00 O ATOM 1168 CB VAL A 80 -3.017 -4.659 -3.817 1.00 0.00 C ATOM 1169 CG1 VAL A 80 -4.293 -4.902 -3.006 1.00 0.00 C ATOM 1170 CG2 VAL A 80 -2.860 -3.158 -4.079 1.00 0.00 C ATOM 0 H VAL A 80 -2.627 -4.038 -1.423 1.00 0.00 H new ATOM 0 HA VAL A 80 -1.788 -6.264 -3.083 1.00 0.00 H new ATOM 0 HB VAL A 80 -3.082 -5.188 -4.768 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -5.154 -4.535 -3.564 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -4.409 -5.970 -2.821 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -4.225 -4.375 -2.055 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -3.723 -2.794 -4.637 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -2.792 -2.628 -3.129 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.953 -2.983 -4.658 1.00 0.00 H new ATOM 1180 N MET A 81 0.014 -3.572 -3.067 1.00 0.00 N ATOM 1181 CA MET A 81 1.273 -2.985 -3.606 1.00 0.00 C ATOM 1182 C MET A 81 2.461 -3.819 -3.124 1.00 0.00 C ATOM 1183 O MET A 81 3.497 -3.866 -3.757 1.00 0.00 O ATOM 1184 CB MET A 81 1.425 -1.548 -3.108 1.00 0.00 C ATOM 1185 CG MET A 81 2.471 -0.822 -3.956 1.00 0.00 C ATOM 1186 SD MET A 81 2.377 0.957 -3.636 1.00 0.00 S ATOM 1187 CE MET A 81 2.259 0.856 -1.834 1.00 0.00 C ATOM 0 H MET A 81 -0.370 -3.099 -2.249 1.00 0.00 H new ATOM 0 HA MET A 81 1.239 -2.986 -4.695 1.00 0.00 H new ATOM 0 HB2 MET A 81 0.469 -1.028 -3.167 1.00 0.00 H new ATOM 0 HB3 MET A 81 1.725 -1.545 -2.060 1.00 0.00 H new ATOM 0 HG2 MET A 81 3.468 -1.193 -3.719 1.00 0.00 H new ATOM 0 HG3 MET A 81 2.300 -1.022 -5.014 1.00 0.00 H new ATOM 0 HE1 MET A 81 2.526 1.818 -1.397 1.00 0.00 H new ATOM 0 HE2 MET A 81 1.238 0.599 -1.550 1.00 0.00 H new ATOM 0 HE3 MET A 81 2.942 0.089 -1.467 1.00 0.00 H new ATOM 1197 N MET A 82 2.317 -4.478 -2.007 1.00 0.00 N ATOM 1198 CA MET A 82 3.435 -5.311 -1.483 1.00 0.00 C ATOM 1199 C MET A 82 3.320 -6.727 -2.049 1.00 0.00 C ATOM 1200 O MET A 82 4.292 -7.451 -2.136 1.00 0.00 O ATOM 1201 CB MET A 82 3.361 -5.364 0.045 1.00 0.00 C ATOM 1202 CG MET A 82 4.093 -4.157 0.634 1.00 0.00 C ATOM 1203 SD MET A 82 5.660 -4.697 1.361 1.00 0.00 S ATOM 1204 CE MET A 82 5.959 -3.225 2.370 1.00 0.00 C ATOM 0 H MET A 82 1.473 -4.475 -1.435 1.00 0.00 H new ATOM 0 HA MET A 82 4.387 -4.874 -1.784 1.00 0.00 H new ATOM 0 HB2 MET A 82 2.320 -5.365 0.369 1.00 0.00 H new ATOM 0 HB3 MET A 82 3.810 -6.288 0.409 1.00 0.00 H new ATOM 0 HG2 MET A 82 4.277 -3.415 -0.143 1.00 0.00 H new ATOM 0 HG3 MET A 82 3.474 -3.677 1.392 1.00 0.00 H new ATOM 0 HE1 MET A 82 6.894 -3.343 2.917 1.00 0.00 H new ATOM 0 HE2 MET A 82 6.024 -2.349 1.725 1.00 0.00 H new ATOM 0 HE3 MET A 82 5.139 -3.096 3.077 1.00 0.00 H new ATOM 1214 N VAL A 83 2.139 -7.129 -2.436 1.00 0.00 N ATOM 1215 CA VAL A 83 1.968 -8.498 -2.997 1.00 0.00 C ATOM 1216 C VAL A 83 2.173 -8.458 -4.511 1.00 0.00 C ATOM 1217 O VAL A 83 1.808 -9.375 -5.212 1.00 0.00 O ATOM 1218 CB VAL A 83 0.562 -9.013 -2.685 1.00 0.00 C ATOM 1219 CG1 VAL A 83 0.365 -10.381 -3.341 1.00 0.00 C ATOM 1220 CG2 VAL A 83 0.396 -9.146 -1.171 1.00 0.00 C ATOM 0 H VAL A 83 1.288 -6.569 -2.388 1.00 0.00 H new ATOM 0 HA VAL A 83 2.703 -9.166 -2.547 1.00 0.00 H new ATOM 0 HB VAL A 83 -0.178 -8.313 -3.073 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -0.637 -10.750 -3.120 1.00 0.00 H new ATOM 0 HG12 VAL A 83 0.487 -10.288 -4.420 1.00 0.00 H new ATOM 0 HG13 VAL A 83 1.104 -11.081 -2.951 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -0.605 -9.513 -0.946 1.00 0.00 H new ATOM 0 HG22 VAL A 83 1.135 -9.848 -0.784 1.00 0.00 H new ATOM 0 HG23 VAL A 83 0.540 -8.172 -0.702 1.00 0.00 H new ATOM 1230 N ARG A 84 2.759 -7.397 -5.005 1.00 0.00 N ATOM 1231 CA ARG A 84 3.016 -7.259 -6.475 1.00 0.00 C ATOM 1232 C ARG A 84 3.424 -8.608 -7.081 1.00 0.00 C ATOM 1233 O ARG A 84 4.597 -8.898 -7.200 1.00 0.00 O ATOM 1234 CB ARG A 84 4.136 -6.240 -6.695 1.00 0.00 C ATOM 1235 CG ARG A 84 3.699 -5.215 -7.744 1.00 0.00 C ATOM 1236 CD ARG A 84 3.097 -3.992 -7.047 1.00 0.00 C ATOM 1237 NE ARG A 84 1.732 -3.731 -7.589 1.00 0.00 N ATOM 1238 CZ ARG A 84 1.548 -3.635 -8.878 1.00 0.00 C ATOM 1239 NH1 ARG A 84 2.471 -3.103 -9.632 1.00 0.00 N ATOM 1240 NH2 ARG A 84 0.439 -4.069 -9.412 1.00 0.00 N ATOM 0 H ARG A 84 3.076 -6.606 -4.444 1.00 0.00 H new ATOM 0 HA ARG A 84 2.102 -6.921 -6.964 1.00 0.00 H new ATOM 0 HB2 ARG A 84 4.373 -5.737 -5.757 1.00 0.00 H new ATOM 0 HB3 ARG A 84 5.043 -6.747 -7.023 1.00 0.00 H new ATOM 0 HG2 ARG A 84 4.552 -4.916 -8.353 1.00 0.00 H new ATOM 0 HG3 ARG A 84 2.967 -5.659 -8.418 1.00 0.00 H new ATOM 0 HD2 ARG A 84 3.046 -4.162 -5.971 1.00 0.00 H new ATOM 0 HD3 ARG A 84 3.734 -3.121 -7.203 1.00 0.00 H new ATOM 0 HE ARG A 84 0.942 -3.627 -6.952 1.00 0.00 H new ATOM 0 HH11 ARG A 84 3.337 -2.762 -9.214 1.00 0.00 H new ATOM 0 HH12 ARG A 84 2.327 -3.028 -10.639 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -0.283 -4.483 -8.822 1.00 0.00 H new ATOM 0 HH22 ARG A 84 0.294 -3.994 -10.419 1.00 0.00 H new ATOM 1254 N GLN A 85 2.454 -9.426 -7.437 1.00 0.00 N ATOM 1255 CA GLN A 85 2.715 -10.786 -8.024 1.00 0.00 C ATOM 1256 C GLN A 85 4.199 -10.995 -8.339 1.00 0.00 C ATOM 1257 O GLN A 85 4.652 -10.765 -9.442 1.00 0.00 O ATOM 1258 CB GLN A 85 1.908 -10.937 -9.316 1.00 0.00 C ATOM 1259 CG GLN A 85 1.662 -12.421 -9.594 1.00 0.00 C ATOM 1260 CD GLN A 85 0.191 -12.753 -9.330 1.00 0.00 C ATOM 1261 OE1 GLN A 85 -0.548 -13.060 -10.244 1.00 0.00 O ATOM 1262 NE2 GLN A 85 -0.266 -12.707 -8.109 1.00 0.00 N ATOM 0 H GLN A 85 1.464 -9.199 -7.342 1.00 0.00 H new ATOM 0 HA GLN A 85 2.416 -11.532 -7.288 1.00 0.00 H new ATOM 0 HB2 GLN A 85 0.958 -10.410 -9.227 1.00 0.00 H new ATOM 0 HB3 GLN A 85 2.447 -10.485 -10.149 1.00 0.00 H new ATOM 0 HG2 GLN A 85 1.919 -12.656 -10.627 1.00 0.00 H new ATOM 0 HG3 GLN A 85 2.303 -13.032 -8.959 1.00 0.00 H new ATOM 0 HE21 GLN A 85 0.355 -12.449 -7.342 1.00 0.00 H new ATOM 0 HE22 GLN A 85 -1.244 -12.929 -7.922 1.00 0.00 H new