USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 249 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -1.28 X(o=-1.3,f=-1.3) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.431 K(o=0.43,f=-3.4!) USER MOD Single : A 22 ASN : amide:sc= 0.528 K(o=0.53,f=-0.085) USER MOD Single : A 24 ASN : amide:sc= 0.0768 K(o=0.077,f=-7.5!) USER MOD Single : A 27 GLN : amide:sc= 0.54 K(o=0.54,f=-4.7!) USER MOD Single : A 29 ASN : amide:sc= 0.841 K(o=0.84,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.153) USER MOD Single : A 33 LYS NZ :NH3+ -105:sc= -0.0536 (180deg=-0.994) USER MOD Single : A 34 SER OG : rot 70:sc= 0.881 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -5.480 9.757 -1.336 1.00 0.00 N ATOM 55 CA GLN A 9 -5.081 8.731 -2.292 1.00 0.00 C ATOM 56 C GLN A 9 -4.098 7.749 -1.652 1.00 0.00 C ATOM 57 O GLN A 9 -4.228 6.543 -1.837 1.00 0.00 O ATOM 58 CB GLN A 9 -4.544 9.367 -3.584 1.00 0.00 C ATOM 59 CG GLN A 9 -3.104 9.883 -3.469 1.00 0.00 C ATOM 60 CD GLN A 9 -2.755 10.821 -4.619 1.00 0.00 C ATOM 61 OE1 GLN A 9 -2.079 10.426 -5.566 1.00 0.00 O ATOM 62 NE2 GLN A 9 -3.213 12.071 -4.535 1.00 0.00 N ATOM 0 HA GLN A 9 -5.958 8.150 -2.577 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.593 8.632 -4.387 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.195 10.194 -3.868 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.978 10.405 -2.521 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.413 9.040 -3.463 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.771 12.357 -3.730 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.005 12.741 -5.275 1.00 0.00 H new ATOM 71 N CYS A 10 -3.132 8.266 -0.886 1.00 0.00 N ATOM 72 CA CYS A 10 -2.105 7.476 -0.226 1.00 0.00 C ATOM 73 C CYS A 10 -2.735 6.588 0.844 1.00 0.00 C ATOM 74 O CYS A 10 -2.413 5.406 0.921 1.00 0.00 O ATOM 75 CB CYS A 10 -1.038 8.408 0.355 1.00 0.00 C ATOM 76 SG CYS A 10 -0.261 9.467 -0.896 1.00 0.00 S ATOM 0 H CYS A 10 -3.046 9.267 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.619 6.819 -0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.491 9.035 1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.269 7.810 0.845 1.00 0.00 H new ATOM 81 N GLN A 11 -3.643 7.154 1.650 1.00 0.00 N ATOM 82 CA GLN A 11 -4.403 6.429 2.660 1.00 0.00 C ATOM 83 C GLN A 11 -5.137 5.242 2.030 1.00 0.00 C ATOM 84 O GLN A 11 -4.985 4.111 2.487 1.00 0.00 O ATOM 85 CB GLN A 11 -5.353 7.408 3.370 1.00 0.00 C ATOM 86 CG GLN A 11 -6.139 6.775 4.529 1.00 0.00 C ATOM 87 CD GLN A 11 -7.315 5.917 4.060 1.00 0.00 C ATOM 88 OE1 GLN A 11 -8.172 6.386 3.315 1.00 0.00 O ATOM 89 NE2 GLN A 11 -7.364 4.655 4.492 1.00 0.00 N ATOM 0 H GLN A 11 -3.869 8.148 1.612 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.732 6.010 3.410 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.775 8.249 3.752 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.057 7.810 2.642 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.464 6.161 5.125 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.511 7.565 5.182 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.635 4.299 5.110 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.131 4.047 4.204 1.00 0.00 H new ATOM 98 N ARG A 12 -5.925 5.502 0.981 1.00 0.00 N ATOM 99 CA ARG A 12 -6.692 4.484 0.274 1.00 0.00 C ATOM 100 C ARG A 12 -5.777 3.415 -0.331 1.00 0.00 C ATOM 101 O ARG A 12 -6.078 2.227 -0.230 1.00 0.00 O ATOM 102 CB ARG A 12 -7.562 5.148 -0.800 1.00 0.00 C ATOM 103 CG ARG A 12 -8.730 5.907 -0.154 1.00 0.00 C ATOM 104 CD ARG A 12 -9.526 6.699 -1.194 1.00 0.00 C ATOM 105 NE ARG A 12 -8.750 7.837 -1.703 1.00 0.00 N ATOM 106 CZ ARG A 12 -9.184 8.695 -2.641 1.00 0.00 C ATOM 107 NH1 ARG A 12 -10.387 8.536 -3.211 1.00 0.00 N ATOM 108 NH2 ARG A 12 -8.410 9.723 -3.014 1.00 0.00 N ATOM 0 H ARG A 12 -6.046 6.440 0.598 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.342 3.977 0.987 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.958 5.835 -1.392 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.946 4.391 -1.484 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.390 5.201 0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.347 6.586 0.608 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.801 6.044 -2.021 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -10.454 7.058 -0.749 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.817 7.986 -1.318 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.984 7.757 -2.933 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.705 9.194 -3.922 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.493 9.853 -2.586 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.737 10.376 -3.726 1.00 0.00 H new ATOM 122 N ARG A 13 -4.664 3.827 -0.950 1.00 0.00 N ATOM 123 CA ARG A 13 -3.682 2.918 -1.527 1.00 0.00 C ATOM 124 C ARG A 13 -3.083 1.998 -0.458 1.00 0.00 C ATOM 125 O ARG A 13 -2.980 0.796 -0.693 1.00 0.00 O ATOM 126 CB ARG A 13 -2.595 3.707 -2.265 1.00 0.00 C ATOM 127 CG ARG A 13 -3.108 4.219 -3.618 1.00 0.00 C ATOM 128 CD ARG A 13 -2.154 5.261 -4.210 1.00 0.00 C ATOM 129 NE ARG A 13 -0.794 4.730 -4.366 1.00 0.00 N ATOM 130 CZ ARG A 13 -0.364 3.966 -5.384 1.00 0.00 C ATOM 131 NH1 ARG A 13 -1.197 3.588 -6.365 1.00 0.00 N ATOM 132 NH2 ARG A 13 0.916 3.573 -5.422 1.00 0.00 N ATOM 0 H ARG A 13 -4.423 4.812 -1.062 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.187 2.280 -2.252 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.273 4.549 -1.652 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.722 3.073 -2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.214 3.384 -4.310 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.098 4.657 -3.493 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.530 5.588 -5.179 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.129 6.139 -3.565 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.117 4.961 -3.639 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.174 3.881 -6.346 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.854 3.008 -7.130 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.558 3.854 -4.681 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.249 2.993 -6.192 1.00 0.00 H new ATOM 146 N PHE A 14 -2.700 2.542 0.706 1.00 0.00 N ATOM 147 CA PHE A 14 -2.196 1.747 1.822 1.00 0.00 C ATOM 148 C PHE A 14 -3.245 0.728 2.263 1.00 0.00 C ATOM 149 O PHE A 14 -2.944 -0.458 2.355 1.00 0.00 O ATOM 150 CB PHE A 14 -1.808 2.635 3.015 1.00 0.00 C ATOM 151 CG PHE A 14 -0.525 3.434 2.878 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.691 2.765 2.641 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.505 4.797 3.233 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.909 3.457 2.731 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.713 5.492 3.310 1.00 0.00 C ATOM 156 CZ PHE A 14 1.922 4.818 3.074 1.00 0.00 C ATOM 0 H PHE A 14 -2.733 3.544 0.895 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.303 1.226 1.478 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.625 3.332 3.201 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.722 2.001 3.898 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.687 1.715 2.389 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.431 5.310 3.447 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.838 2.941 2.536 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.720 6.545 3.551 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.861 5.346 3.156 1.00 0.00 H new ATOM 166 N TYR A 15 -4.470 1.193 2.536 1.00 0.00 N ATOM 167 CA TYR A 15 -5.578 0.363 2.988 1.00 0.00 C ATOM 168 C TYR A 15 -5.813 -0.812 2.032 1.00 0.00 C ATOM 169 O TYR A 15 -5.909 -1.958 2.469 1.00 0.00 O ATOM 170 CB TYR A 15 -6.818 1.250 3.136 1.00 0.00 C ATOM 171 CG TYR A 15 -8.044 0.560 3.698 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.113 0.258 5.070 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.153 0.305 2.870 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.299 -0.257 5.620 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.334 -0.226 3.418 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.409 -0.504 4.794 1.00 0.00 C ATOM 177 OH TYR A 15 -11.557 -1.015 5.322 1.00 0.00 O ATOM 0 H TYR A 15 -4.717 2.178 2.445 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.344 -0.079 3.956 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.567 2.092 3.781 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.069 1.661 2.158 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.253 0.422 5.702 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.097 0.517 1.813 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.358 -0.463 6.678 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.184 -0.420 2.781 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.224 -1.123 4.612 1.00 0.00 H new ATOM 187 N GLU A 16 -5.881 -0.526 0.727 1.00 0.00 N ATOM 188 CA GLU A 16 -6.023 -1.534 -0.313 1.00 0.00 C ATOM 189 C GLU A 16 -4.856 -2.524 -0.273 1.00 0.00 C ATOM 190 O GLU A 16 -5.084 -3.728 -0.211 1.00 0.00 O ATOM 191 CB GLU A 16 -6.138 -0.841 -1.680 1.00 0.00 C ATOM 192 CG GLU A 16 -6.197 -1.826 -2.856 1.00 0.00 C ATOM 193 CD GLU A 16 -7.317 -2.853 -2.702 1.00 0.00 C ATOM 194 OE1 GLU A 16 -8.487 -2.416 -2.650 1.00 0.00 O ATOM 195 OE2 GLU A 16 -6.983 -4.057 -2.640 1.00 0.00 O ATOM 0 H GLU A 16 -5.838 0.427 0.366 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.932 -2.110 -0.141 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.033 -0.219 -1.690 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.286 -0.175 -1.815 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.341 -1.272 -3.783 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.242 -2.344 -2.940 1.00 0.00 H new ATOM 202 N ALA A 17 -3.617 -2.017 -0.309 1.00 0.00 N ATOM 203 CA ALA A 17 -2.401 -2.822 -0.333 1.00 0.00 C ATOM 204 C ALA A 17 -2.334 -3.793 0.847 1.00 0.00 C ATOM 205 O ALA A 17 -1.995 -4.959 0.655 1.00 0.00 O ATOM 206 CB ALA A 17 -1.180 -1.902 -0.357 1.00 0.00 C ATOM 0 H ALA A 17 -3.434 -1.014 -0.322 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.411 -3.430 -1.238 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.271 -2.504 -0.375 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.216 -1.273 -1.246 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.181 -1.273 0.533 1.00 0.00 H new ATOM 212 N LEU A 18 -2.667 -3.322 2.056 1.00 0.00 N ATOM 213 CA LEU A 18 -2.780 -4.162 3.241 1.00 0.00 C ATOM 214 C LEU A 18 -3.781 -5.286 2.982 1.00 0.00 C ATOM 215 O LEU A 18 -3.461 -6.460 3.164 1.00 0.00 O ATOM 216 CB LEU A 18 -3.228 -3.331 4.455 1.00 0.00 C ATOM 217 CG LEU A 18 -2.161 -2.358 4.986 1.00 0.00 C ATOM 218 CD1 LEU A 18 -2.799 -1.437 6.032 1.00 0.00 C ATOM 219 CD2 LEU A 18 -0.970 -3.089 5.619 1.00 0.00 C ATOM 0 H LEU A 18 -2.866 -2.337 2.234 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.802 -4.591 3.459 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.118 -2.763 4.183 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.516 -4.009 5.258 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.784 -1.784 4.139 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.049 -0.744 6.413 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.613 -0.875 5.574 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.190 -2.036 6.854 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.245 -2.359 5.979 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.318 -3.696 6.454 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.500 -3.731 4.874 1.00 0.00 H new ATOM 231 N HIS A 19 -4.995 -4.920 2.557 1.00 0.00 N ATOM 232 CA HIS A 19 -6.095 -5.851 2.365 1.00 0.00 C ATOM 233 C HIS A 19 -6.080 -6.397 0.934 1.00 0.00 C ATOM 234 O HIS A 19 -7.049 -6.226 0.196 1.00 0.00 O ATOM 235 CB HIS A 19 -7.413 -5.139 2.700 1.00 0.00 C ATOM 236 CG HIS A 19 -7.396 -4.382 4.006 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.653 -4.773 5.111 1.00 0.00 N ATOM 238 CD2 HIS A 19 -7.980 -3.195 4.369 1.00 0.00 C ATOM 239 CE1 HIS A 19 -6.802 -3.820 6.048 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.608 -2.834 5.658 1.00 0.00 N ATOM 0 H HIS A 19 -5.237 -3.954 2.336 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.990 -6.706 3.033 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.652 -4.445 1.894 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.214 -5.878 2.732 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.640 -2.619 3.738 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.320 -3.851 7.014 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.887 -2.006 6.184 1.00 0.00 H new ATOM 248 N ASP A 20 -4.979 -7.060 0.549 1.00 0.00 N ATOM 249 CA ASP A 20 -4.799 -7.625 -0.784 1.00 0.00 C ATOM 250 C ASP A 20 -4.271 -9.064 -0.684 1.00 0.00 C ATOM 251 O ASP A 20 -3.070 -9.285 -0.840 1.00 0.00 O ATOM 252 CB ASP A 20 -3.867 -6.710 -1.596 1.00 0.00 C ATOM 253 CG ASP A 20 -3.831 -7.044 -3.086 1.00 0.00 C ATOM 254 OD1 ASP A 20 -4.373 -8.106 -3.466 1.00 0.00 O ATOM 255 OD2 ASP A 20 -3.259 -6.219 -3.830 1.00 0.00 O ATOM 0 H ASP A 20 -4.183 -7.217 1.167 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.755 -7.678 -1.305 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.188 -5.676 -1.471 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.857 -6.782 -1.191 1.00 0.00 H new ATOM 260 N PRO A 21 -5.156 -10.050 -0.442 1.00 0.00 N ATOM 261 CA PRO A 21 -4.814 -11.467 -0.357 1.00 0.00 C ATOM 262 C PRO A 21 -4.077 -12.008 -1.586 1.00 0.00 C ATOM 263 O PRO A 21 -3.302 -12.954 -1.462 1.00 0.00 O ATOM 264 CB PRO A 21 -6.144 -12.204 -0.172 1.00 0.00 C ATOM 265 CG PRO A 21 -7.038 -11.159 0.486 1.00 0.00 C ATOM 266 CD PRO A 21 -6.576 -9.867 -0.183 1.00 0.00 C ATOM 0 HA PRO A 21 -4.120 -11.619 0.469 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.553 -12.540 -1.125 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.030 -13.088 0.456 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.095 -11.356 0.304 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.901 -11.129 1.567 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.124 -9.686 -1.108 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.749 -9.007 0.463 1.00 0.00 H new ATOM 274 N ASN A 22 -4.326 -11.423 -2.767 1.00 0.00 N ATOM 275 CA ASN A 22 -3.722 -11.845 -4.027 1.00 0.00 C ATOM 276 C ASN A 22 -2.195 -11.771 -3.972 1.00 0.00 C ATOM 277 O ASN A 22 -1.520 -12.585 -4.599 1.00 0.00 O ATOM 278 CB ASN A 22 -4.244 -10.995 -5.194 1.00 0.00 C ATOM 279 CG ASN A 22 -5.769 -10.942 -5.242 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.409 -11.844 -5.776 1.00 0.00 O ATOM 281 ND2 ASN A 22 -6.357 -9.880 -4.684 1.00 0.00 N ATOM 0 H ASN A 22 -4.963 -10.633 -2.869 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.007 -12.884 -4.189 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.851 -9.982 -5.106 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.868 -11.402 -6.133 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.374 -9.797 -4.692 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.789 -9.152 -4.250 1.00 0.00 H new ATOM 288 N LEU A 23 -1.656 -10.803 -3.219 1.00 0.00 N ATOM 289 CA LEU A 23 -0.225 -10.627 -3.037 1.00 0.00 C ATOM 290 C LEU A 23 0.238 -11.447 -1.834 1.00 0.00 C ATOM 291 O LEU A 23 -0.539 -11.696 -0.913 1.00 0.00 O ATOM 292 CB LEU A 23 0.083 -9.141 -2.802 1.00 0.00 C ATOM 293 CG LEU A 23 -0.387 -8.214 -3.934 1.00 0.00 C ATOM 294 CD1 LEU A 23 -0.002 -6.772 -3.582 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.215 -8.590 -5.293 1.00 0.00 C ATOM 0 H LEU A 23 -2.217 -10.115 -2.716 1.00 0.00 H new ATOM 0 HA LEU A 23 0.301 -10.966 -3.929 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.388 -8.827 -1.871 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.158 -9.020 -2.672 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.468 -8.319 -4.025 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.330 -6.103 -4.378 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.482 -6.485 -2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.080 -6.701 -3.471 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.151 -7.903 -6.056 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.302 -8.527 -5.239 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.077 -9.608 -5.551 1.00 0.00 H new ATOM 307 N ASN A 24 1.514 -11.849 -1.838 1.00 0.00 N ATOM 308 CA ASN A 24 2.156 -12.462 -0.682 1.00 0.00 C ATOM 309 C ASN A 24 2.782 -11.368 0.189 1.00 0.00 C ATOM 310 O ASN A 24 2.655 -10.182 -0.114 1.00 0.00 O ATOM 311 CB ASN A 24 3.161 -13.538 -1.131 1.00 0.00 C ATOM 312 CG ASN A 24 4.358 -13.006 -1.922 1.00 0.00 C ATOM 313 OD1 ASN A 24 4.879 -11.930 -1.645 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.810 -13.772 -2.916 1.00 0.00 N ATOM 0 H ASN A 24 2.127 -11.756 -2.648 1.00 0.00 H new ATOM 0 HA ASN A 24 1.418 -12.979 -0.069 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.530 -14.062 -0.249 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.637 -14.273 -1.742 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.610 -13.468 -3.470 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.355 -14.662 -3.122 1.00 0.00 H new ATOM 321 N GLU A 25 3.456 -11.770 1.271 1.00 0.00 N ATOM 322 CA GLU A 25 4.065 -10.855 2.225 1.00 0.00 C ATOM 323 C GLU A 25 5.063 -9.918 1.542 1.00 0.00 C ATOM 324 O GLU A 25 4.982 -8.707 1.719 1.00 0.00 O ATOM 325 CB GLU A 25 4.726 -11.662 3.351 1.00 0.00 C ATOM 326 CG GLU A 25 5.302 -10.750 4.440 1.00 0.00 C ATOM 327 CD GLU A 25 5.894 -11.569 5.582 1.00 0.00 C ATOM 328 OE1 GLU A 25 7.074 -11.960 5.449 1.00 0.00 O ATOM 329 OE2 GLU A 25 5.156 -11.793 6.566 1.00 0.00 O ATOM 0 H GLU A 25 3.592 -12.753 1.506 1.00 0.00 H new ATOM 0 HA GLU A 25 3.289 -10.222 2.655 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.994 -12.338 3.792 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.522 -12.281 2.936 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.071 -10.107 4.012 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.519 -10.097 4.824 1.00 0.00 H new ATOM 336 N GLU A 26 6.001 -10.476 0.770 1.00 0.00 N ATOM 337 CA GLU A 26 7.086 -9.732 0.143 1.00 0.00 C ATOM 338 C GLU A 26 6.526 -8.679 -0.815 1.00 0.00 C ATOM 339 O GLU A 26 6.879 -7.504 -0.723 1.00 0.00 O ATOM 340 CB GLU A 26 8.038 -10.688 -0.595 1.00 0.00 C ATOM 341 CG GLU A 26 8.829 -11.616 0.342 1.00 0.00 C ATOM 342 CD GLU A 26 7.967 -12.650 1.067 1.00 0.00 C ATOM 343 OE1 GLU A 26 7.062 -13.209 0.409 1.00 0.00 O ATOM 344 OE2 GLU A 26 8.225 -12.861 2.272 1.00 0.00 O ATOM 0 H GLU A 26 6.024 -11.474 0.563 1.00 0.00 H new ATOM 0 HA GLU A 26 7.652 -9.221 0.922 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.461 -11.296 -1.292 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.739 -10.102 -1.189 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.592 -12.136 -0.238 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.350 -11.009 1.082 1.00 0.00 H new ATOM 351 N GLN A 27 5.645 -9.112 -1.724 1.00 0.00 N ATOM 352 CA GLN A 27 4.969 -8.262 -2.693 1.00 0.00 C ATOM 353 C GLN A 27 4.220 -7.128 -1.994 1.00 0.00 C ATOM 354 O GLN A 27 4.378 -5.966 -2.360 1.00 0.00 O ATOM 355 CB GLN A 27 3.983 -9.107 -3.506 1.00 0.00 C ATOM 356 CG GLN A 27 4.676 -10.093 -4.451 1.00 0.00 C ATOM 357 CD GLN A 27 3.645 -10.991 -5.131 1.00 0.00 C ATOM 358 OE1 GLN A 27 2.911 -11.712 -4.459 1.00 0.00 O ATOM 359 NE2 GLN A 27 3.578 -10.949 -6.462 1.00 0.00 N ATOM 0 H GLN A 27 5.379 -10.094 -1.803 1.00 0.00 H new ATOM 0 HA GLN A 27 5.716 -7.823 -3.354 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.338 -9.660 -2.823 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.340 -8.446 -4.087 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.245 -9.547 -5.203 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.387 -10.702 -3.894 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.205 -10.337 -6.985 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.900 -11.528 -6.957 1.00 0.00 H new ATOM 368 N ARG A 28 3.404 -7.469 -0.992 1.00 0.00 N ATOM 369 CA ARG A 28 2.605 -6.517 -0.237 1.00 0.00 C ATOM 370 C ARG A 28 3.491 -5.472 0.441 1.00 0.00 C ATOM 371 O ARG A 28 3.251 -4.280 0.276 1.00 0.00 O ATOM 372 CB ARG A 28 1.725 -7.287 0.750 1.00 0.00 C ATOM 373 CG ARG A 28 0.942 -6.379 1.706 1.00 0.00 C ATOM 374 CD ARG A 28 -0.223 -7.134 2.359 1.00 0.00 C ATOM 375 NE ARG A 28 0.176 -8.470 2.827 1.00 0.00 N ATOM 376 CZ ARG A 28 -0.079 -9.640 2.213 1.00 0.00 C ATOM 377 NH1 ARG A 28 -0.804 -9.701 1.087 1.00 0.00 N ATOM 378 NH2 ARG A 28 0.404 -10.774 2.735 1.00 0.00 N ATOM 0 H ARG A 28 3.283 -8.433 -0.682 1.00 0.00 H new ATOM 0 HA ARG A 28 1.952 -5.958 -0.908 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.023 -7.906 0.192 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.351 -7.962 1.333 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.610 -5.998 2.478 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.560 -5.516 1.161 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.604 -6.555 3.200 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.039 -7.230 1.643 1.00 0.00 H new ATOM 0 HE ARG A 28 0.697 -8.514 3.703 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.178 -8.846 0.674 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.982 -10.602 0.643 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.959 -10.746 3.590 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.217 -11.666 2.278 1.00 0.00 H new ATOM 392 N ASN A 29 4.518 -5.901 1.183 1.00 0.00 N ATOM 393 CA ASN A 29 5.451 -4.998 1.851 1.00 0.00 C ATOM 394 C ASN A 29 6.157 -4.083 0.847 1.00 0.00 C ATOM 395 O ASN A 29 6.337 -2.900 1.127 1.00 0.00 O ATOM 396 CB ASN A 29 6.467 -5.786 2.691 1.00 0.00 C ATOM 397 CG ASN A 29 5.903 -6.169 4.059 1.00 0.00 C ATOM 398 OD1 ASN A 29 6.274 -5.576 5.069 1.00 0.00 O ATOM 399 ND2 ASN A 29 5.006 -7.154 4.108 1.00 0.00 N ATOM 0 H ASN A 29 4.723 -6.889 1.335 1.00 0.00 H new ATOM 0 HA ASN A 29 4.876 -4.363 2.525 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.760 -6.688 2.154 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.368 -5.188 2.825 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.606 -7.436 5.003 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.719 -7.626 3.250 1.00 0.00 H new ATOM 406 N ALA A 30 6.545 -4.611 -0.321 1.00 0.00 N ATOM 407 CA ALA A 30 7.122 -3.810 -1.393 1.00 0.00 C ATOM 408 C ALA A 30 6.126 -2.757 -1.892 1.00 0.00 C ATOM 409 O ALA A 30 6.517 -1.622 -2.155 1.00 0.00 O ATOM 410 CB ALA A 30 7.597 -4.715 -2.532 1.00 0.00 C ATOM 0 H ALA A 30 6.465 -5.603 -0.543 1.00 0.00 H new ATOM 0 HA ALA A 30 7.987 -3.276 -1.000 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.026 -4.105 -3.327 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.352 -5.406 -2.157 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.752 -5.280 -2.925 1.00 0.00 H new ATOM 416 N LYS A 31 4.844 -3.123 -2.011 1.00 0.00 N ATOM 417 CA LYS A 31 3.779 -2.223 -2.437 1.00 0.00 C ATOM 418 C LYS A 31 3.624 -1.078 -1.425 1.00 0.00 C ATOM 419 O LYS A 31 3.630 0.090 -1.809 1.00 0.00 O ATOM 420 CB LYS A 31 2.476 -3.022 -2.629 1.00 0.00 C ATOM 421 CG LYS A 31 1.584 -2.506 -3.766 1.00 0.00 C ATOM 422 CD LYS A 31 1.158 -1.047 -3.572 1.00 0.00 C ATOM 423 CE LYS A 31 0.061 -0.625 -4.556 1.00 0.00 C ATOM 424 NZ LYS A 31 -1.230 -1.270 -4.258 1.00 0.00 N ATOM 0 H LYS A 31 4.518 -4.068 -1.810 1.00 0.00 H new ATOM 0 HA LYS A 31 4.030 -1.770 -3.396 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.728 -4.064 -2.824 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.909 -3.000 -1.698 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.118 -2.601 -4.712 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.695 -3.133 -3.837 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.801 -0.908 -2.552 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.025 -0.398 -3.698 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.059 0.458 -4.522 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.367 -0.880 -5.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.597 -1.725 -5.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.097 -1.987 -3.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.908 -0.554 -3.929 1.00 0.00 H new ATOM 438 N ILE A 32 3.508 -1.410 -0.131 1.00 0.00 N ATOM 439 CA ILE A 32 3.443 -0.445 0.963 1.00 0.00 C ATOM 440 C ILE A 32 4.642 0.506 0.894 1.00 0.00 C ATOM 441 O ILE A 32 4.471 1.721 0.963 1.00 0.00 O ATOM 442 CB ILE A 32 3.373 -1.180 2.320 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.099 -2.033 2.479 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.505 -0.210 3.503 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.804 -1.235 2.646 1.00 0.00 C ATOM 0 H ILE A 32 3.456 -2.378 0.185 1.00 0.00 H new ATOM 0 HA ILE A 32 2.537 0.153 0.865 1.00 0.00 H new ATOM 0 HB ILE A 32 4.225 -1.859 2.326 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.001 -2.678 1.606 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.221 -2.684 3.345 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.451 -0.767 4.438 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.462 0.308 3.444 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.696 0.519 3.468 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.036 -1.922 2.750 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.874 -0.610 3.536 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.650 -0.604 1.771 1.00 0.00 H new ATOM 457 N LYS A 33 5.851 -0.048 0.748 1.00 0.00 N ATOM 458 CA LYS A 33 7.085 0.715 0.642 1.00 0.00 C ATOM 459 C LYS A 33 7.032 1.688 -0.541 1.00 0.00 C ATOM 460 O LYS A 33 7.436 2.839 -0.398 1.00 0.00 O ATOM 461 CB LYS A 33 8.266 -0.260 0.547 1.00 0.00 C ATOM 462 CG LYS A 33 9.622 0.445 0.655 1.00 0.00 C ATOM 463 CD LYS A 33 10.808 -0.497 0.396 1.00 0.00 C ATOM 464 CE LYS A 33 10.906 -1.674 1.377 1.00 0.00 C ATOM 465 NZ LYS A 33 10.102 -2.835 0.950 1.00 0.00 N ATOM 0 H LYS A 33 5.994 -1.057 0.700 1.00 0.00 H new ATOM 0 HA LYS A 33 7.217 1.329 1.532 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.183 -1.004 1.340 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.214 -0.797 -0.400 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.656 1.268 -0.059 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.721 0.881 1.649 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.730 -0.890 -0.618 1.00 0.00 H new ATOM 0 HD3 LYS A 33 11.732 0.079 0.445 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.949 -1.975 1.475 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.574 -1.349 2.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.245 -2.898 1.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.832 -2.722 -0.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.662 -3.705 1.061 1.00 0.00 H new ATOM 479 N SER A 34 6.529 1.238 -1.699 1.00 0.00 N ATOM 480 CA SER A 34 6.395 2.067 -2.891 1.00 0.00 C ATOM 481 C SER A 34 5.452 3.247 -2.644 1.00 0.00 C ATOM 482 O SER A 34 5.793 4.378 -2.986 1.00 0.00 O ATOM 483 CB SER A 34 5.926 1.226 -4.083 1.00 0.00 C ATOM 484 OG SER A 34 6.842 0.184 -4.343 1.00 0.00 O ATOM 0 H SER A 34 6.203 0.280 -1.829 1.00 0.00 H new ATOM 0 HA SER A 34 7.377 2.477 -3.129 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.941 0.809 -3.876 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.826 1.859 -4.965 1.00 0.00 H new ATOM 0 HG SER A 34 6.802 -0.475 -3.619 1.00 0.00 H new ATOM 490 N ILE A 35 4.278 2.991 -2.045 1.00 0.00 N ATOM 491 CA ILE A 35 3.320 4.036 -1.693 1.00 0.00 C ATOM 492 C ILE A 35 3.993 5.056 -0.775 1.00 0.00 C ATOM 493 O ILE A 35 3.923 6.254 -1.033 1.00 0.00 O ATOM 494 CB ILE A 35 2.062 3.440 -1.028 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.294 2.533 -2.004 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.126 4.569 -0.552 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.368 1.562 -1.268 1.00 0.00 C ATOM 0 H ILE A 35 3.972 2.051 -1.794 1.00 0.00 H new ATOM 0 HA ILE A 35 2.996 4.537 -2.605 1.00 0.00 H new ATOM 0 HB ILE A 35 2.390 2.845 -0.176 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.707 3.148 -2.687 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.003 1.970 -2.611 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.242 4.136 -0.084 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.649 5.195 0.171 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.824 5.176 -1.406 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.156 0.939 -1.993 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.958 0.929 -0.605 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.358 2.125 -0.681 1.00 0.00 H new ATOM 509 N ARG A 36 4.639 4.579 0.294 1.00 0.00 N ATOM 510 CA ARG A 36 5.257 5.418 1.309 1.00 0.00 C ATOM 511 C ARG A 36 6.373 6.283 0.725 1.00 0.00 C ATOM 512 O ARG A 36 6.460 7.467 1.041 1.00 0.00 O ATOM 513 CB ARG A 36 5.757 4.523 2.448 1.00 0.00 C ATOM 514 CG ARG A 36 6.083 5.320 3.718 1.00 0.00 C ATOM 515 CD ARG A 36 6.075 4.389 4.934 1.00 0.00 C ATOM 516 NE ARG A 36 4.713 3.898 5.201 1.00 0.00 N ATOM 517 CZ ARG A 36 4.378 2.687 5.676 1.00 0.00 C ATOM 518 NH1 ARG A 36 5.311 1.798 6.046 1.00 0.00 N ATOM 519 NH2 ARG A 36 3.082 2.363 5.781 1.00 0.00 N ATOM 0 H ARG A 36 4.745 3.581 0.475 1.00 0.00 H new ATOM 0 HA ARG A 36 4.517 6.114 1.703 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.999 3.774 2.677 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.647 3.986 2.121 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.059 5.795 3.619 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.353 6.118 3.855 1.00 0.00 H new ATOM 0 HD2 ARG A 36 6.743 3.546 4.758 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.454 4.919 5.808 1.00 0.00 H new ATOM 0 HE ARG A 36 3.947 4.542 5.006 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.300 2.035 5.970 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.032 0.885 6.404 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.365 3.032 5.502 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.813 1.447 6.140 1.00 0.00 H new ATOM 533 N ASP A 37 7.213 5.695 -0.132 1.00 0.00 N ATOM 534 CA ASP A 37 8.285 6.392 -0.825 1.00 0.00 C ATOM 535 C ASP A 37 7.719 7.502 -1.715 1.00 0.00 C ATOM 536 O ASP A 37 8.162 8.645 -1.631 1.00 0.00 O ATOM 537 CB ASP A 37 9.097 5.379 -1.643 1.00 0.00 C ATOM 538 CG ASP A 37 10.230 6.055 -2.409 1.00 0.00 C ATOM 539 OD1 ASP A 37 11.271 6.320 -1.769 1.00 0.00 O ATOM 540 OD2 ASP A 37 10.035 6.297 -3.620 1.00 0.00 O ATOM 0 H ASP A 37 7.161 4.703 -0.363 1.00 0.00 H new ATOM 0 HA ASP A 37 8.944 6.865 -0.097 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.509 4.620 -0.978 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.439 4.865 -2.344 1.00 0.00 H new ATOM 545 N ASP A 38 6.740 7.157 -2.559 1.00 0.00 N ATOM 546 CA ASP A 38 6.097 8.075 -3.491 1.00 0.00 C ATOM 547 C ASP A 38 5.448 9.253 -2.757 1.00 0.00 C ATOM 548 O ASP A 38 5.697 10.409 -3.093 1.00 0.00 O ATOM 549 CB ASP A 38 5.063 7.297 -4.315 1.00 0.00 C ATOM 550 CG ASP A 38 4.290 8.209 -5.264 1.00 0.00 C ATOM 551 OD1 ASP A 38 4.871 8.562 -6.313 1.00 0.00 O ATOM 552 OD2 ASP A 38 3.133 8.537 -4.921 1.00 0.00 O ATOM 0 H ASP A 38 6.368 6.209 -2.610 1.00 0.00 H new ATOM 0 HA ASP A 38 6.849 8.497 -4.157 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.567 6.519 -4.889 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.365 6.797 -3.643 1.00 0.00 H new ATOM 557 N CYS A 39 4.607 8.947 -1.765 1.00 0.00 N ATOM 558 CA CYS A 39 3.822 9.919 -1.017 1.00 0.00 C ATOM 559 C CYS A 39 4.678 10.734 -0.045 1.00 0.00 C ATOM 560 O CYS A 39 4.344 11.879 0.252 1.00 0.00 O ATOM 561 CB CYS A 39 2.696 9.190 -0.280 1.00 0.00 C ATOM 562 SG CYS A 39 1.455 8.463 -1.384 1.00 0.00 S ATOM 0 H CYS A 39 4.453 7.987 -1.455 1.00 0.00 H new ATOM 0 HA CYS A 39 3.398 10.634 -1.722 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.128 8.402 0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.203 9.889 0.396 1.00 0.00 H new