USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 250 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 13 SER OG : rot 180:sc= 0.0733 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 146:sc= -0.895 (180deg=-2.03!) USER MOD Single : A 28 HIS : no HE2:sc= -2.2! C(o=-2.2!,f=-3.2!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -158:sc= -2.22! (180deg=-4.04!) USER MOD Single : A 33 ASN : amide:sc= -0.911 K(o=-0.91,f=-1.9!) USER MOD Single : A 34 ASN : amide:sc= -0.912 K(o=-0.91,f=-0.0065) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= -1.79! USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0127 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 -0.582 3.565 -3.280 1.00 0.00 N ATOM 73 CA LEU A 6 0.733 3.221 -3.895 1.00 0.00 C ATOM 74 C LEU A 6 0.565 2.917 -5.382 1.00 0.00 C ATOM 75 O LEU A 6 -0.524 2.669 -5.859 1.00 0.00 O ATOM 76 CB LEU A 6 1.203 1.965 -3.162 1.00 0.00 C ATOM 77 CG LEU A 6 1.690 2.331 -1.761 1.00 0.00 C ATOM 78 CD1 LEU A 6 2.373 1.118 -1.127 1.00 0.00 C ATOM 79 CD2 LEU A 6 2.687 3.490 -1.849 1.00 0.00 C ATOM 0 HA LEU A 6 1.444 4.043 -3.810 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.387 1.245 -3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.006 1.486 -3.722 1.00 0.00 H new ATOM 0 HG LEU A 6 0.839 2.632 -1.149 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.721 1.378 -0.127 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.663 0.294 -1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.222 0.817 -1.740 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.033 3.749 -0.848 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.538 3.192 -2.461 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.201 4.355 -2.300 1.00 0.00 H new ATOM 91 N ASP A 7 1.642 2.917 -6.113 1.00 0.00 N ATOM 92 CA ASP A 7 1.555 2.609 -7.564 1.00 0.00 C ATOM 93 C ASP A 7 1.653 1.094 -7.763 1.00 0.00 C ATOM 94 O ASP A 7 1.846 0.611 -8.861 1.00 0.00 O ATOM 95 CB ASP A 7 2.756 3.321 -8.187 1.00 0.00 C ATOM 96 CG ASP A 7 2.548 3.457 -9.696 1.00 0.00 C ATOM 97 OD1 ASP A 7 2.387 2.436 -10.346 1.00 0.00 O ATOM 98 OD2 ASP A 7 2.554 4.578 -10.176 1.00 0.00 O ATOM 0 H ASP A 7 2.580 3.117 -5.767 1.00 0.00 H new ATOM 0 HA ASP A 7 0.619 2.935 -8.017 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.881 4.306 -7.737 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.669 2.760 -7.985 1.00 0.00 H new ATOM 103 N LEU A 8 1.530 0.342 -6.699 1.00 0.00 N ATOM 104 CA LEU A 8 1.625 -1.143 -6.816 1.00 0.00 C ATOM 105 C LEU A 8 0.297 -1.807 -6.441 1.00 0.00 C ATOM 106 O LEU A 8 -0.415 -1.360 -5.559 1.00 0.00 O ATOM 107 CB LEU A 8 2.722 -1.544 -5.829 1.00 0.00 C ATOM 108 CG LEU A 8 4.086 -1.167 -6.409 1.00 0.00 C ATOM 109 CD1 LEU A 8 5.188 -1.560 -5.424 1.00 0.00 C ATOM 110 CD2 LEU A 8 4.297 -1.908 -7.732 1.00 0.00 C ATOM 0 H LEU A 8 1.368 0.693 -5.755 1.00 0.00 H new ATOM 0 HA LEU A 8 1.850 -1.458 -7.835 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.569 -1.042 -4.874 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.680 -2.616 -5.636 1.00 0.00 H new ATOM 0 HG LEU A 8 4.122 -0.091 -6.582 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.159 -1.291 -5.839 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.038 -1.034 -4.481 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.153 -2.635 -5.249 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.269 -1.641 -8.148 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.260 -2.983 -7.557 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.512 -1.628 -8.435 1.00 0.00 H new ATOM 122 N ALA A 9 -0.034 -2.877 -7.110 1.00 0.00 N ATOM 123 CA ALA A 9 -1.307 -3.590 -6.811 1.00 0.00 C ATOM 124 C ALA A 9 -1.196 -4.330 -5.474 1.00 0.00 C ATOM 125 O ALA A 9 -0.120 -4.499 -4.936 1.00 0.00 O ATOM 126 CB ALA A 9 -1.471 -4.584 -7.960 1.00 0.00 C ATOM 0 H ALA A 9 0.526 -3.290 -7.855 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.156 -2.912 -6.728 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.389 -5.155 -7.819 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.522 -4.043 -8.905 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.620 -5.264 -7.977 1.00 0.00 H new ATOM 132 N CYS A 10 -2.299 -4.775 -4.936 1.00 0.00 N ATOM 133 CA CYS A 10 -2.246 -5.505 -3.638 1.00 0.00 C ATOM 134 C CYS A 10 -2.424 -7.009 -3.875 1.00 0.00 C ATOM 135 O CYS A 10 -2.594 -7.452 -4.993 1.00 0.00 O ATOM 136 CB CYS A 10 -3.405 -4.935 -2.810 1.00 0.00 C ATOM 137 SG CYS A 10 -4.981 -5.612 -3.397 1.00 0.00 S ATOM 0 H CYS A 10 -3.230 -4.665 -5.337 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.292 -5.379 -3.127 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.265 -5.179 -1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.416 -3.848 -2.886 1.00 0.00 H new ATOM 142 N GLY A 11 -2.390 -7.795 -2.834 1.00 0.00 N ATOM 143 CA GLY A 11 -2.561 -9.266 -3.010 1.00 0.00 C ATOM 144 C GLY A 11 -1.351 -10.004 -2.430 1.00 0.00 C ATOM 145 O GLY A 11 -1.304 -11.218 -2.416 1.00 0.00 O ATOM 0 H GLY A 11 -2.252 -7.484 -1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.473 -9.597 -2.513 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.671 -9.504 -4.068 1.00 0.00 H new ATOM 149 N ALA A 12 -0.372 -9.286 -1.951 1.00 0.00 N ATOM 150 CA ALA A 12 0.829 -9.957 -1.372 1.00 0.00 C ATOM 151 C ALA A 12 1.451 -9.080 -0.282 1.00 0.00 C ATOM 152 O ALA A 12 2.159 -8.133 -0.560 1.00 0.00 O ATOM 153 CB ALA A 12 1.796 -10.127 -2.544 1.00 0.00 C ATOM 0 H ALA A 12 -0.351 -8.266 -1.935 1.00 0.00 H new ATOM 0 HA ALA A 12 0.584 -10.912 -0.908 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.707 -10.615 -2.197 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.328 -10.738 -3.316 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.043 -9.149 -2.956 1.00 0.00 H new ATOM 159 N SER A 13 1.186 -9.389 0.958 1.00 0.00 N ATOM 160 CA SER A 13 1.751 -8.578 2.076 1.00 0.00 C ATOM 161 C SER A 13 3.218 -8.220 1.808 1.00 0.00 C ATOM 162 O SER A 13 3.592 -7.063 1.812 1.00 0.00 O ATOM 163 CB SER A 13 1.634 -9.478 3.306 1.00 0.00 C ATOM 164 OG SER A 13 0.330 -10.044 3.351 1.00 0.00 O ATOM 0 H SER A 13 0.600 -10.172 1.247 1.00 0.00 H new ATOM 0 HA SER A 13 1.224 -7.632 2.201 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.385 -10.267 3.266 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.825 -8.902 4.212 1.00 0.00 H new ATOM 0 HG SER A 13 0.252 -10.623 4.138 1.00 0.00 H new ATOM 170 N ARG A 14 4.052 -9.198 1.582 1.00 0.00 N ATOM 171 CA ARG A 14 5.495 -8.907 1.324 1.00 0.00 C ATOM 172 C ARG A 14 5.642 -7.902 0.179 1.00 0.00 C ATOM 173 O ARG A 14 6.372 -6.934 0.274 1.00 0.00 O ATOM 174 CB ARG A 14 6.105 -10.254 0.929 1.00 0.00 C ATOM 175 CG ARG A 14 7.618 -10.099 0.758 1.00 0.00 C ATOM 176 CD ARG A 14 8.004 -10.370 -0.700 1.00 0.00 C ATOM 177 NE ARG A 14 8.726 -11.675 -0.673 1.00 0.00 N ATOM 178 CZ ARG A 14 9.546 -11.997 -1.642 1.00 0.00 C ATOM 179 NH1 ARG A 14 9.738 -11.178 -2.642 1.00 0.00 N ATOM 180 NH2 ARG A 14 10.178 -13.140 -1.607 1.00 0.00 N ATOM 0 H ARG A 14 3.799 -10.186 1.564 1.00 0.00 H new ATOM 0 HA ARG A 14 5.986 -8.471 2.194 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.889 -11.001 1.693 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.658 -10.609 0.001 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.925 -9.093 1.044 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.141 -10.792 1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.122 -10.420 -1.339 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.638 -9.576 -1.094 1.00 0.00 H new ATOM 0 HE ARG A 14 8.580 -12.320 0.104 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.248 -10.284 -2.670 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.378 -11.433 -3.394 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.032 -13.780 -0.826 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.817 -13.393 -2.361 1.00 0.00 H new ATOM 194 N GLU A 15 4.962 -8.135 -0.907 1.00 0.00 N ATOM 195 CA GLU A 15 5.064 -7.209 -2.071 1.00 0.00 C ATOM 196 C GLU A 15 4.643 -5.789 -1.682 1.00 0.00 C ATOM 197 O GLU A 15 5.248 -4.821 -2.096 1.00 0.00 O ATOM 198 CB GLU A 15 4.098 -7.784 -3.107 1.00 0.00 C ATOM 199 CG GLU A 15 4.510 -7.323 -4.505 1.00 0.00 C ATOM 200 CD GLU A 15 3.986 -8.317 -5.542 1.00 0.00 C ATOM 201 OE1 GLU A 15 3.853 -9.481 -5.203 1.00 0.00 O ATOM 202 OE2 GLU A 15 3.724 -7.897 -6.657 1.00 0.00 O ATOM 0 H GLU A 15 4.337 -8.930 -1.041 1.00 0.00 H new ATOM 0 HA GLU A 15 6.085 -7.136 -2.445 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.101 -8.873 -3.057 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.081 -7.458 -2.891 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.111 -6.328 -4.704 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.596 -7.250 -4.571 1.00 0.00 H new ATOM 209 N CYS A 16 3.603 -5.651 -0.908 1.00 0.00 N ATOM 210 CA CYS A 16 3.144 -4.285 -0.520 1.00 0.00 C ATOM 211 C CYS A 16 3.869 -3.794 0.736 1.00 0.00 C ATOM 212 O CYS A 16 3.838 -2.623 1.061 1.00 0.00 O ATOM 213 CB CYS A 16 1.651 -4.438 -0.248 1.00 0.00 C ATOM 214 SG CYS A 16 0.733 -4.191 -1.787 1.00 0.00 S ATOM 0 H CYS A 16 3.052 -6.421 -0.528 1.00 0.00 H new ATOM 0 HA CYS A 16 3.353 -3.552 -1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.443 -5.428 0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.330 -3.713 0.500 1.00 0.00 H new ATOM 219 N TYR A 17 4.519 -4.672 1.445 1.00 0.00 N ATOM 220 CA TYR A 17 5.242 -4.246 2.679 1.00 0.00 C ATOM 221 C TYR A 17 6.505 -3.458 2.309 1.00 0.00 C ATOM 222 O TYR A 17 6.762 -2.392 2.832 1.00 0.00 O ATOM 223 CB TYR A 17 5.600 -5.557 3.389 1.00 0.00 C ATOM 224 CG TYR A 17 6.767 -5.336 4.324 1.00 0.00 C ATOM 225 CD1 TYR A 17 6.566 -4.722 5.566 1.00 0.00 C ATOM 226 CD2 TYR A 17 8.051 -5.746 3.945 1.00 0.00 C ATOM 227 CE1 TYR A 17 7.649 -4.517 6.428 1.00 0.00 C ATOM 228 CE2 TYR A 17 9.133 -5.542 4.808 1.00 0.00 C ATOM 229 CZ TYR A 17 8.933 -4.927 6.050 1.00 0.00 C ATOM 230 OH TYR A 17 10.001 -4.726 6.901 1.00 0.00 O ATOM 0 H TYR A 17 4.582 -5.666 1.226 1.00 0.00 H new ATOM 0 HA TYR A 17 4.643 -3.591 3.312 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.740 -5.924 3.948 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.852 -6.321 2.654 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.575 -4.407 5.859 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.206 -6.220 2.987 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.494 -4.042 7.386 1.00 0.00 H new ATOM 0 HE2 TYR A 17 10.123 -5.859 4.516 1.00 0.00 H new ATOM 0 HH TYR A 17 10.819 -5.070 6.486 1.00 0.00 H new ATOM 240 N ASP A 18 7.296 -3.985 1.418 1.00 0.00 N ATOM 241 CA ASP A 18 8.550 -3.286 1.013 1.00 0.00 C ATOM 242 C ASP A 18 8.269 -1.875 0.466 1.00 0.00 C ATOM 243 O ASP A 18 8.936 -0.931 0.842 1.00 0.00 O ATOM 244 CB ASP A 18 9.147 -4.173 -0.079 1.00 0.00 C ATOM 245 CG ASP A 18 10.669 -4.029 -0.075 1.00 0.00 C ATOM 246 OD1 ASP A 18 11.306 -4.706 0.716 1.00 0.00 O ATOM 247 OD2 ASP A 18 11.173 -3.242 -0.859 1.00 0.00 O ATOM 0 H ASP A 18 7.128 -4.875 0.949 1.00 0.00 H new ATOM 0 HA ASP A 18 9.221 -3.146 1.860 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.869 -5.213 0.090 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.746 -3.890 -1.052 1.00 0.00 H new ATOM 252 N PRO A 19 7.310 -1.772 -0.422 1.00 0.00 N ATOM 253 CA PRO A 19 6.980 -0.454 -1.037 1.00 0.00 C ATOM 254 C PRO A 19 6.338 0.511 -0.034 1.00 0.00 C ATOM 255 O PRO A 19 6.800 1.619 0.153 1.00 0.00 O ATOM 256 CB PRO A 19 5.990 -0.814 -2.141 1.00 0.00 C ATOM 257 CG PRO A 19 5.391 -2.114 -1.716 1.00 0.00 C ATOM 258 CD PRO A 19 6.449 -2.847 -0.938 1.00 0.00 C ATOM 0 HA PRO A 19 7.870 0.061 -1.398 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.226 -0.045 -2.251 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.491 -0.907 -3.105 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.505 -1.949 -1.103 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.076 -2.696 -2.582 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.016 -3.436 -0.130 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.006 -3.537 -1.572 1.00 0.00 H new ATOM 266 N CYS A 20 5.273 0.111 0.596 1.00 0.00 N ATOM 267 CA CYS A 20 4.598 1.019 1.566 1.00 0.00 C ATOM 268 C CYS A 20 5.617 1.599 2.543 1.00 0.00 C ATOM 269 O CYS A 20 5.539 2.749 2.931 1.00 0.00 O ATOM 270 CB CYS A 20 3.592 0.135 2.301 1.00 0.00 C ATOM 271 SG CYS A 20 2.853 1.069 3.664 1.00 0.00 S ATOM 0 H CYS A 20 4.839 -0.805 0.483 1.00 0.00 H new ATOM 0 HA CYS A 20 4.115 1.863 1.074 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.816 -0.201 1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.087 -0.758 2.684 1.00 0.00 H new ATOM 276 N PHE A 21 6.572 0.811 2.945 1.00 0.00 N ATOM 277 CA PHE A 21 7.596 1.316 3.908 1.00 0.00 C ATOM 278 C PHE A 21 8.637 2.182 3.192 1.00 0.00 C ATOM 279 O PHE A 21 9.226 3.069 3.778 1.00 0.00 O ATOM 280 CB PHE A 21 8.256 0.067 4.491 1.00 0.00 C ATOM 281 CG PHE A 21 9.388 0.479 5.403 1.00 0.00 C ATOM 282 CD1 PHE A 21 9.140 1.342 6.478 1.00 0.00 C ATOM 283 CD2 PHE A 21 10.684 0.001 5.174 1.00 0.00 C ATOM 284 CE1 PHE A 21 10.189 1.727 7.323 1.00 0.00 C ATOM 285 CE2 PHE A 21 11.732 0.387 6.019 1.00 0.00 C ATOM 286 CZ PHE A 21 11.484 1.249 7.093 1.00 0.00 C ATOM 0 H PHE A 21 6.691 -0.159 2.652 1.00 0.00 H new ATOM 0 HA PHE A 21 7.146 1.940 4.680 1.00 0.00 H new ATOM 0 HB2 PHE A 21 7.523 -0.521 5.044 1.00 0.00 H new ATOM 0 HB3 PHE A 21 8.633 -0.567 3.689 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.140 1.710 6.655 1.00 0.00 H new ATOM 0 HD2 PHE A 21 10.875 -0.665 4.346 1.00 0.00 H new ATOM 0 HE1 PHE A 21 9.998 2.393 8.152 1.00 0.00 H new ATOM 0 HE2 PHE A 21 12.732 0.019 5.842 1.00 0.00 H new ATOM 0 HZ PHE A 21 12.292 1.546 7.745 1.00 0.00 H new ATOM 296 N LYS A 22 8.878 1.929 1.936 1.00 0.00 N ATOM 297 CA LYS A 22 9.890 2.736 1.196 1.00 0.00 C ATOM 298 C LYS A 22 9.289 4.069 0.739 1.00 0.00 C ATOM 299 O LYS A 22 9.923 5.102 0.816 1.00 0.00 O ATOM 300 CB LYS A 22 10.271 1.880 -0.012 1.00 0.00 C ATOM 301 CG LYS A 22 11.655 1.266 0.212 1.00 0.00 C ATOM 302 CD LYS A 22 11.693 0.572 1.574 1.00 0.00 C ATOM 303 CE LYS A 22 12.259 -0.842 1.413 1.00 0.00 C ATOM 304 NZ LYS A 22 11.536 -1.663 2.423 1.00 0.00 N ATOM 0 H LYS A 22 8.419 1.200 1.390 1.00 0.00 H new ATOM 0 HA LYS A 22 10.752 2.978 1.817 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.532 1.093 -0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.274 2.489 -0.916 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.879 0.550 -0.579 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.420 2.041 0.166 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.308 1.144 2.268 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.690 0.527 1.999 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.094 -1.221 0.404 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.335 -0.859 1.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.396 -2.625 2.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.095 -1.708 3.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.612 -1.231 2.624 1.00 0.00 H new ATOM 318 N ALA A 23 8.078 4.053 0.254 1.00 0.00 N ATOM 319 CA ALA A 23 7.447 5.321 -0.218 1.00 0.00 C ATOM 320 C ALA A 23 7.048 6.212 0.964 1.00 0.00 C ATOM 321 O ALA A 23 7.429 7.363 1.040 1.00 0.00 O ATOM 322 CB ALA A 23 6.205 4.883 -0.991 1.00 0.00 C ATOM 0 H ALA A 23 7.498 3.219 0.164 1.00 0.00 H new ATOM 0 HA ALA A 23 8.133 5.906 -0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.684 5.762 -1.371 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.501 4.247 -1.825 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.542 4.327 -0.329 1.00 0.00 H new ATOM 328 N PHE A 24 6.274 5.699 1.881 1.00 0.00 N ATOM 329 CA PHE A 24 5.850 6.535 3.040 1.00 0.00 C ATOM 330 C PHE A 24 6.884 6.462 4.164 1.00 0.00 C ATOM 331 O PHE A 24 7.449 7.460 4.566 1.00 0.00 O ATOM 332 CB PHE A 24 4.517 5.936 3.488 1.00 0.00 C ATOM 333 CG PHE A 24 3.539 5.991 2.341 1.00 0.00 C ATOM 334 CD1 PHE A 24 3.368 7.182 1.626 1.00 0.00 C ATOM 335 CD2 PHE A 24 2.802 4.853 1.992 1.00 0.00 C ATOM 336 CE1 PHE A 24 2.462 7.236 0.561 1.00 0.00 C ATOM 337 CE2 PHE A 24 1.895 4.907 0.926 1.00 0.00 C ATOM 338 CZ PHE A 24 1.725 6.098 0.211 1.00 0.00 C ATOM 0 H PHE A 24 5.919 4.743 1.879 1.00 0.00 H new ATOM 0 HA PHE A 24 5.757 7.588 2.776 1.00 0.00 H new ATOM 0 HB2 PHE A 24 4.658 4.905 3.812 1.00 0.00 H new ATOM 0 HB3 PHE A 24 4.125 6.488 4.343 1.00 0.00 H new ATOM 0 HD1 PHE A 24 3.936 8.060 1.896 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.933 3.934 2.544 1.00 0.00 H new ATOM 0 HE1 PHE A 24 2.331 8.155 0.009 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.327 4.029 0.656 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.025 6.139 -0.611 1.00 0.00 H new ATOM 348 N GLY A 25 7.138 5.291 4.675 1.00 0.00 N ATOM 349 CA GLY A 25 8.137 5.164 5.771 1.00 0.00 C ATOM 350 C GLY A 25 7.676 4.091 6.756 1.00 0.00 C ATOM 351 O GLY A 25 8.428 3.645 7.598 1.00 0.00 O ATOM 0 H GLY A 25 6.698 4.418 4.382 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.112 4.902 5.361 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.253 6.119 6.284 1.00 0.00 H new ATOM 355 N ARG A 26 6.446 3.669 6.656 1.00 0.00 N ATOM 356 CA ARG A 26 5.942 2.620 7.587 1.00 0.00 C ATOM 357 C ARG A 26 5.136 1.575 6.813 1.00 0.00 C ATOM 358 O ARG A 26 4.291 1.903 6.003 1.00 0.00 O ATOM 359 CB ARG A 26 5.050 3.361 8.584 1.00 0.00 C ATOM 360 CG ARG A 26 5.915 4.261 9.471 1.00 0.00 C ATOM 361 CD ARG A 26 5.887 3.747 10.914 1.00 0.00 C ATOM 362 NE ARG A 26 6.211 2.296 10.814 1.00 0.00 N ATOM 363 CZ ARG A 26 6.190 1.543 11.883 1.00 0.00 C ATOM 364 NH1 ARG A 26 5.899 2.061 13.046 1.00 0.00 N ATOM 365 NH2 ARG A 26 6.462 0.269 11.788 1.00 0.00 N ATOM 0 H ARG A 26 5.769 4.004 5.971 1.00 0.00 H new ATOM 0 HA ARG A 26 6.751 2.090 8.089 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.310 3.959 8.052 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.501 2.647 9.198 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.940 4.276 9.100 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.547 5.286 9.433 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.614 4.272 11.534 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.909 3.902 11.369 1.00 0.00 H new ATOM 0 HE ARG A 26 6.450 1.889 9.910 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.687 3.056 13.123 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.884 1.471 13.878 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.690 -0.137 10.881 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.446 -0.319 12.621 1.00 0.00 H new ATOM 379 N ALA A 27 5.393 0.320 7.054 1.00 0.00 N ATOM 380 CA ALA A 27 4.645 -0.747 6.330 1.00 0.00 C ATOM 381 C ALA A 27 3.310 -1.025 7.026 1.00 0.00 C ATOM 382 O ALA A 27 3.192 -1.934 7.824 1.00 0.00 O ATOM 383 CB ALA A 27 5.551 -1.975 6.397 1.00 0.00 C ATOM 0 H ALA A 27 6.089 -0.014 7.721 1.00 0.00 H new ATOM 0 HA ALA A 27 4.412 -0.466 5.303 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.072 -2.809 5.885 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.503 -1.752 5.915 1.00 0.00 H new ATOM 0 HB3 ALA A 27 5.726 -2.242 7.439 1.00 0.00 H new ATOM 389 N HIS A 28 2.304 -0.250 6.727 1.00 0.00 N ATOM 390 CA HIS A 28 0.974 -0.466 7.367 1.00 0.00 C ATOM 391 C HIS A 28 -0.133 0.097 6.473 1.00 0.00 C ATOM 392 O HIS A 28 -0.305 1.298 6.365 1.00 0.00 O ATOM 393 CB HIS A 28 1.041 0.307 8.685 1.00 0.00 C ATOM 394 CG HIS A 28 -0.343 0.454 9.253 1.00 0.00 C ATOM 395 ND1 HIS A 28 -0.651 1.398 10.221 1.00 0.00 N ATOM 396 CD2 HIS A 28 -1.513 -0.217 8.999 1.00 0.00 C ATOM 397 CE1 HIS A 28 -1.958 1.268 10.512 1.00 0.00 C ATOM 398 NE2 HIS A 28 -2.531 0.299 9.794 1.00 0.00 N ATOM 0 H HIS A 28 2.345 0.525 6.066 1.00 0.00 H new ATOM 0 HA HIS A 28 0.754 -1.522 7.524 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.682 -0.217 9.394 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.484 1.289 8.520 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -0.004 2.069 10.637 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -1.626 -1.023 8.289 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.480 1.874 11.238 1.00 0.00 H new ATOM 406 N GLY A 29 -0.883 -0.754 5.826 1.00 0.00 N ATOM 407 CA GLY A 29 -1.966 -0.248 4.939 1.00 0.00 C ATOM 408 C GLY A 29 -2.898 -1.385 4.523 1.00 0.00 C ATOM 409 O GLY A 29 -2.851 -2.478 5.054 1.00 0.00 O ATOM 0 H GLY A 29 -0.793 -1.769 5.873 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.535 0.525 5.456 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.531 0.215 4.053 1.00 0.00 H new ATOM 413 N LYS A 30 -3.746 -1.123 3.567 1.00 0.00 N ATOM 414 CA LYS A 30 -4.699 -2.166 3.086 1.00 0.00 C ATOM 415 C LYS A 30 -4.694 -2.205 1.553 1.00 0.00 C ATOM 416 O LYS A 30 -3.731 -1.817 0.923 1.00 0.00 O ATOM 417 CB LYS A 30 -6.066 -1.719 3.609 1.00 0.00 C ATOM 418 CG LYS A 30 -6.588 -2.742 4.623 1.00 0.00 C ATOM 419 CD LYS A 30 -6.722 -2.083 5.998 1.00 0.00 C ATOM 420 CE LYS A 30 -8.205 -1.926 6.344 1.00 0.00 C ATOM 421 NZ LYS A 30 -8.224 -1.450 7.755 1.00 0.00 N ATOM 0 H LYS A 30 -3.821 -0.223 3.093 1.00 0.00 H new ATOM 0 HA LYS A 30 -4.439 -3.166 3.434 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.985 -0.738 4.076 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.769 -1.621 2.782 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.554 -3.129 4.299 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.907 -3.591 4.681 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.223 -2.689 6.754 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.233 -1.109 5.996 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.692 -1.212 5.680 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.737 -2.872 6.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.208 -1.319 8.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.760 -2.153 8.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.717 -0.545 7.823 1.00 0.00 H new ATOM 435 N CYS A 31 -5.757 -2.664 0.946 1.00 0.00 N ATOM 436 CA CYS A 31 -5.795 -2.714 -0.547 1.00 0.00 C ATOM 437 C CYS A 31 -6.980 -1.903 -1.083 1.00 0.00 C ATOM 438 O CYS A 31 -8.084 -2.399 -1.197 1.00 0.00 O ATOM 439 CB CYS A 31 -5.954 -4.195 -0.900 1.00 0.00 C ATOM 440 SG CYS A 31 -6.376 -4.354 -2.655 1.00 0.00 S ATOM 0 H CYS A 31 -6.596 -3.005 1.415 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.895 -2.286 -0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.030 -4.732 -0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.733 -4.645 -0.285 1.00 0.00 H new ATOM 445 N MET A 32 -6.758 -0.662 -1.417 1.00 0.00 N ATOM 446 CA MET A 32 -7.868 0.180 -1.952 1.00 0.00 C ATOM 447 C MET A 32 -7.791 0.243 -3.482 1.00 0.00 C ATOM 448 O MET A 32 -6.765 0.565 -4.047 1.00 0.00 O ATOM 449 CB MET A 32 -7.636 1.566 -1.347 1.00 0.00 C ATOM 450 CG MET A 32 -8.979 2.265 -1.128 1.00 0.00 C ATOM 451 SD MET A 32 -9.579 1.910 0.543 1.00 0.00 S ATOM 452 CE MET A 32 -10.227 0.254 0.205 1.00 0.00 C ATOM 0 H MET A 32 -5.855 -0.193 -1.343 1.00 0.00 H new ATOM 0 HA MET A 32 -8.851 -0.218 -1.698 1.00 0.00 H new ATOM 0 HB2 MET A 32 -7.104 1.475 -0.400 1.00 0.00 H new ATOM 0 HB3 MET A 32 -7.009 2.162 -2.010 1.00 0.00 H new ATOM 0 HG2 MET A 32 -8.868 3.341 -1.265 1.00 0.00 H new ATOM 0 HG3 MET A 32 -9.704 1.923 -1.867 1.00 0.00 H new ATOM 0 HE1 MET A 32 -10.974 -0.005 0.955 1.00 0.00 H new ATOM 0 HE2 MET A 32 -10.685 0.237 -0.784 1.00 0.00 H new ATOM 0 HE3 MET A 32 -9.412 -0.470 0.240 1.00 0.00 H new ATOM 462 N ASN A 33 -8.867 -0.060 -4.158 1.00 0.00 N ATOM 463 CA ASN A 33 -8.848 -0.015 -5.651 1.00 0.00 C ATOM 464 C ASN A 33 -7.820 -1.010 -6.193 1.00 0.00 C ATOM 465 O ASN A 33 -7.014 -0.681 -7.042 1.00 0.00 O ATOM 466 CB ASN A 33 -8.434 1.416 -6.009 1.00 0.00 C ATOM 467 CG ASN A 33 -9.111 2.410 -5.063 1.00 0.00 C ATOM 468 OD1 ASN A 33 -10.207 2.172 -4.594 1.00 0.00 O ATOM 469 ND2 ASN A 33 -8.500 3.523 -4.762 1.00 0.00 N ATOM 0 H ASN A 33 -9.757 -0.336 -3.743 1.00 0.00 H new ATOM 0 HA ASN A 33 -9.815 -0.279 -6.079 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -7.351 1.517 -5.942 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -8.711 1.636 -7.040 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.942 4.193 -4.133 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -7.580 3.723 -5.156 1.00 0.00 H new ATOM 476 N ASN A 34 -7.829 -2.219 -5.703 1.00 0.00 N ATOM 477 CA ASN A 34 -6.837 -3.225 -6.185 1.00 0.00 C ATOM 478 C ASN A 34 -5.419 -2.689 -5.979 1.00 0.00 C ATOM 479 O ASN A 34 -4.464 -3.190 -6.539 1.00 0.00 O ATOM 480 CB ASN A 34 -7.136 -3.410 -7.674 1.00 0.00 C ATOM 481 CG ASN A 34 -8.320 -4.364 -7.841 1.00 0.00 C ATOM 482 OD1 ASN A 34 -8.211 -5.377 -8.504 1.00 0.00 O ATOM 483 ND2 ASN A 34 -9.456 -4.082 -7.263 1.00 0.00 N ATOM 0 H ASN A 34 -8.478 -2.555 -4.991 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.907 -4.170 -5.646 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.363 -2.448 -8.133 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.259 -3.808 -8.185 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.252 -4.712 -7.368 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.548 -3.232 -6.707 1.00 0.00 H new ATOM 490 N LYS A 35 -5.278 -1.676 -5.167 1.00 0.00 N ATOM 491 CA LYS A 35 -3.929 -1.100 -4.903 1.00 0.00 C ATOM 492 C LYS A 35 -3.686 -1.057 -3.394 1.00 0.00 C ATOM 493 O LYS A 35 -4.615 -1.077 -2.611 1.00 0.00 O ATOM 494 CB LYS A 35 -3.977 0.316 -5.484 1.00 0.00 C ATOM 495 CG LYS A 35 -3.689 0.264 -6.987 1.00 0.00 C ATOM 496 CD LYS A 35 -3.284 1.656 -7.481 1.00 0.00 C ATOM 497 CE LYS A 35 -2.751 1.560 -8.915 1.00 0.00 C ATOM 498 NZ LYS A 35 -3.886 1.989 -9.781 1.00 0.00 N ATOM 0 H LYS A 35 -6.045 -1.220 -4.672 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.125 -1.686 -5.348 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.956 0.760 -5.306 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.244 0.950 -4.985 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.892 -0.451 -7.190 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.572 -0.081 -7.525 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.141 2.329 -7.445 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.521 2.077 -6.826 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.882 2.203 -9.056 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.437 0.543 -9.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.596 1.949 -10.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.696 1.355 -9.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.159 2.963 -9.539 1.00 0.00 H new ATOM 512 N CYS A 36 -2.455 -1.011 -2.973 1.00 0.00 N ATOM 513 CA CYS A 36 -2.185 -0.982 -1.507 1.00 0.00 C ATOM 514 C CYS A 36 -2.169 0.456 -0.979 1.00 0.00 C ATOM 515 O CYS A 36 -1.463 1.307 -1.482 1.00 0.00 O ATOM 516 CB CYS A 36 -0.816 -1.635 -1.345 1.00 0.00 C ATOM 517 SG CYS A 36 -1.031 -3.424 -1.181 1.00 0.00 S ATOM 0 H CYS A 36 -1.630 -0.992 -3.572 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.957 -1.504 -0.941 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.187 -1.409 -2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.310 -1.235 -0.467 1.00 0.00 H new ATOM 522 N ARG A 37 -2.944 0.727 0.038 1.00 0.00 N ATOM 523 CA ARG A 37 -2.982 2.103 0.613 1.00 0.00 C ATOM 524 C ARG A 37 -2.557 2.061 2.083 1.00 0.00 C ATOM 525 O ARG A 37 -3.087 1.299 2.867 1.00 0.00 O ATOM 526 CB ARG A 37 -4.442 2.541 0.489 1.00 0.00 C ATOM 527 CG ARG A 37 -4.653 3.855 1.243 1.00 0.00 C ATOM 528 CD ARG A 37 -5.909 3.743 2.111 1.00 0.00 C ATOM 529 NE ARG A 37 -5.454 3.085 3.367 1.00 0.00 N ATOM 530 CZ ARG A 37 -6.313 2.479 4.143 1.00 0.00 C ATOM 531 NH1 ARG A 37 -7.575 2.420 3.812 1.00 0.00 N ATOM 532 NH2 ARG A 37 -5.910 1.926 5.253 1.00 0.00 N ATOM 0 H ARG A 37 -3.555 0.051 0.497 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.307 2.790 0.102 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.706 2.667 -0.561 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.098 1.770 0.892 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.785 4.074 1.865 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.756 4.680 0.538 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.338 4.725 2.313 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.680 3.154 1.614 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.467 3.107 3.623 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.895 2.848 2.943 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.241 1.945 4.422 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -4.925 1.967 5.515 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -6.580 1.453 5.859 1.00 0.00 H new ATOM 546 N CYS A 38 -1.603 2.864 2.465 1.00 0.00 N ATOM 547 CA CYS A 38 -1.153 2.849 3.886 1.00 0.00 C ATOM 548 C CYS A 38 -1.615 4.114 4.610 1.00 0.00 C ATOM 549 O CYS A 38 -2.347 4.918 4.071 1.00 0.00 O ATOM 550 CB CYS A 38 0.373 2.796 3.816 1.00 0.00 C ATOM 551 SG CYS A 38 0.894 1.183 3.181 1.00 0.00 S ATOM 0 H CYS A 38 -1.118 3.526 1.860 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.567 2.006 4.438 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.746 3.591 3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.799 2.964 4.805 1.00 0.00 H new ATOM 556 N TYR A 39 -1.197 4.293 5.834 1.00 0.00 N ATOM 557 CA TYR A 39 -1.617 5.506 6.596 1.00 0.00 C ATOM 558 C TYR A 39 -0.512 6.571 6.557 1.00 0.00 C ATOM 559 O TYR A 39 0.656 6.262 6.425 1.00 0.00 O ATOM 560 CB TYR A 39 -1.849 5.008 8.030 1.00 0.00 C ATOM 561 CG TYR A 39 -0.538 4.958 8.781 1.00 0.00 C ATOM 562 CD1 TYR A 39 0.293 3.838 8.670 1.00 0.00 C ATOM 563 CD2 TYR A 39 -0.156 6.037 9.585 1.00 0.00 C ATOM 564 CE1 TYR A 39 1.508 3.797 9.365 1.00 0.00 C ATOM 565 CE2 TYR A 39 1.058 5.997 10.281 1.00 0.00 C ATOM 566 CZ TYR A 39 1.891 4.878 10.170 1.00 0.00 C ATOM 567 OH TYR A 39 3.089 4.838 10.855 1.00 0.00 O ATOM 0 H TYR A 39 -0.584 3.653 6.339 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.510 5.971 6.178 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.547 5.669 8.544 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.304 4.018 8.010 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.002 3.005 8.049 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.798 6.901 9.669 1.00 0.00 H new ATOM 0 HE1 TYR A 39 2.150 2.932 9.281 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.352 6.829 10.903 1.00 0.00 H new ATOM 0 HH TYR A 39 3.202 5.667 11.365 1.00 0.00 H new ATOM 577 N THR A 40 -0.872 7.820 6.682 1.00 0.00 N ATOM 578 CA THR A 40 0.159 8.899 6.663 1.00 0.00 C ATOM 579 C THR A 40 0.186 9.625 8.010 1.00 0.00 C ATOM 580 O THR A 40 1.228 10.160 8.351 1.00 0.00 O ATOM 581 CB THR A 40 -0.270 9.855 5.551 1.00 0.00 C ATOM 582 OG1 THR A 40 -1.579 9.519 5.109 1.00 0.00 O ATOM 583 CG2 THR A 40 0.710 9.752 4.381 1.00 0.00 C ATOM 584 OXT THR A 40 -0.835 9.633 8.677 1.00 0.00 O ATOM 0 H THR A 40 -1.834 8.140 6.796 1.00 0.00 H new ATOM 0 HA THR A 40 1.160 8.503 6.490 1.00 0.00 H new ATOM 0 HB THR A 40 -0.271 10.876 5.933 1.00 0.00 H new ATOM 0 HG1 THR A 40 -1.852 10.135 4.397 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.403 10.434 3.588 1.00 0.00 H new ATOM 0 HG22 THR A 40 1.711 10.017 4.721 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.715 8.731 3.999 1.00 0.00 H new