USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=3 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= 0.175 K(o=0.18,f=-1.9!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.392 K(o=0.39,f=-3.4!) USER MOD Single : A 22 ASN : amide:sc= -0.0521 X(o=-0.052,f=-0.16) USER MOD Single : A 24 ASN : amide:sc= 0.675 K(o=0.68,f=-4.9!) USER MOD Single : A 27 GLN : amide:sc= -0.111 X(o=-0.11,f=-0.11) USER MOD Single : A 29 ASN : amide:sc= -0.342 K(o=-0.34,f=-1.2) USER MOD Single : A 31 LYS NZ :NH3+ 143:sc= -0.352 (180deg=-1.98) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -5.835 9.503 -1.552 1.00 0.00 N ATOM 55 CA GLN A 9 -5.342 8.477 -2.462 1.00 0.00 C ATOM 56 C GLN A 9 -4.302 7.590 -1.778 1.00 0.00 C ATOM 57 O GLN A 9 -4.353 6.371 -1.924 1.00 0.00 O ATOM 58 CB GLN A 9 -4.767 9.114 -3.735 1.00 0.00 C ATOM 59 CG GLN A 9 -5.816 9.910 -4.524 1.00 0.00 C ATOM 60 CD GLN A 9 -6.980 9.031 -4.978 1.00 0.00 C ATOM 61 OE1 GLN A 9 -8.074 9.107 -4.424 1.00 0.00 O ATOM 62 NE2 GLN A 9 -6.747 8.190 -5.987 1.00 0.00 N ATOM 0 HA GLN A 9 -6.183 7.845 -2.747 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.943 9.774 -3.466 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.354 8.333 -4.373 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.196 10.723 -3.905 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.345 10.366 -5.395 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.824 8.157 -6.421 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.491 7.580 -6.325 1.00 0.00 H new ATOM 71 N CYS A 10 -3.369 8.190 -1.029 1.00 0.00 N ATOM 72 CA CYS A 10 -2.349 7.453 -0.293 1.00 0.00 C ATOM 73 C CYS A 10 -2.990 6.589 0.796 1.00 0.00 C ATOM 74 O CYS A 10 -2.640 5.420 0.930 1.00 0.00 O ATOM 75 CB CYS A 10 -1.320 8.427 0.292 1.00 0.00 C ATOM 76 SG CYS A 10 -0.292 9.238 -0.957 1.00 0.00 S ATOM 0 H CYS A 10 -3.305 9.202 -0.920 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.829 6.782 -0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.842 9.189 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.675 7.887 0.985 1.00 0.00 H new ATOM 81 N GLN A 11 -3.935 7.152 1.562 1.00 0.00 N ATOM 82 CA GLN A 11 -4.680 6.431 2.590 1.00 0.00 C ATOM 83 C GLN A 11 -5.352 5.187 1.998 1.00 0.00 C ATOM 84 O GLN A 11 -5.145 4.076 2.487 1.00 0.00 O ATOM 85 CB GLN A 11 -5.722 7.359 3.227 1.00 0.00 C ATOM 86 CG GLN A 11 -5.079 8.482 4.051 1.00 0.00 C ATOM 87 CD GLN A 11 -6.110 9.543 4.432 1.00 0.00 C ATOM 88 OE1 GLN A 11 -7.237 9.216 4.798 1.00 0.00 O ATOM 89 NE2 GLN A 11 -5.736 10.820 4.345 1.00 0.00 N ATOM 0 H GLN A 11 -4.203 8.133 1.480 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.985 6.102 3.362 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.342 7.796 2.444 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.382 6.774 3.868 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.631 8.065 4.953 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.273 8.942 3.479 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.792 11.055 4.037 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.394 11.562 4.586 1.00 0.00 H new ATOM 98 N ARG A 12 -6.143 5.385 0.936 1.00 0.00 N ATOM 99 CA ARG A 12 -6.834 4.331 0.203 1.00 0.00 C ATOM 100 C ARG A 12 -5.842 3.290 -0.317 1.00 0.00 C ATOM 101 O ARG A 12 -6.109 2.096 -0.227 1.00 0.00 O ATOM 102 CB ARG A 12 -7.632 4.948 -0.954 1.00 0.00 C ATOM 103 CG ARG A 12 -8.832 5.756 -0.440 1.00 0.00 C ATOM 104 CD ARG A 12 -9.380 6.678 -1.534 1.00 0.00 C ATOM 105 NE ARG A 12 -10.435 7.547 -0.999 1.00 0.00 N ATOM 106 CZ ARG A 12 -10.917 8.646 -1.604 1.00 0.00 C ATOM 107 NH1 ARG A 12 -10.458 9.038 -2.801 1.00 0.00 N ATOM 108 NH2 ARG A 12 -11.871 9.365 -1.000 1.00 0.00 N ATOM 0 H ARG A 12 -6.322 6.314 0.556 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.523 3.824 0.878 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.981 5.595 -1.542 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.981 4.158 -1.619 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.616 5.077 -0.105 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.533 6.349 0.424 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.573 7.286 -1.942 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.776 6.081 -2.356 1.00 0.00 H new ATOM 0 HE ARG A 12 -10.835 7.296 -0.095 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.730 8.499 -3.269 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.837 9.875 -3.243 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -12.226 9.077 -0.088 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.243 10.201 -1.452 1.00 0.00 H new ATOM 122 N ARG A 13 -4.702 3.740 -0.852 1.00 0.00 N ATOM 123 CA ARG A 13 -3.648 2.881 -1.369 1.00 0.00 C ATOM 124 C ARG A 13 -3.104 1.943 -0.292 1.00 0.00 C ATOM 125 O ARG A 13 -3.040 0.737 -0.525 1.00 0.00 O ATOM 126 CB ARG A 13 -2.533 3.740 -1.977 1.00 0.00 C ATOM 127 CG ARG A 13 -2.915 4.255 -3.371 1.00 0.00 C ATOM 128 CD ARG A 13 -2.186 3.470 -4.465 1.00 0.00 C ATOM 129 NE ARG A 13 -2.287 2.013 -4.284 1.00 0.00 N ATOM 130 CZ ARG A 13 -3.364 1.252 -4.540 1.00 0.00 C ATOM 131 NH1 ARG A 13 -4.486 1.783 -5.045 1.00 0.00 N ATOM 132 NH2 ARG A 13 -3.317 -0.060 -4.277 1.00 0.00 N ATOM 0 H ARG A 13 -4.488 4.734 -0.936 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.070 2.249 -2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.325 4.585 -1.321 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.616 3.154 -2.043 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.992 4.168 -3.512 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.668 5.314 -3.452 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.599 3.740 -5.437 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.135 3.759 -4.474 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.459 1.535 -3.930 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.533 2.783 -5.242 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.293 1.188 -5.232 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.470 -0.472 -3.886 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.129 -0.648 -4.467 1.00 0.00 H new ATOM 146 N PHE A 14 -2.721 2.478 0.875 1.00 0.00 N ATOM 147 CA PHE A 14 -2.231 1.664 1.981 1.00 0.00 C ATOM 148 C PHE A 14 -3.287 0.642 2.399 1.00 0.00 C ATOM 149 O PHE A 14 -2.991 -0.546 2.470 1.00 0.00 O ATOM 150 CB PHE A 14 -1.828 2.532 3.182 1.00 0.00 C ATOM 151 CG PHE A 14 -0.718 3.534 2.925 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.523 3.110 2.412 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.910 4.891 3.243 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.538 4.048 2.158 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.087 5.833 2.946 1.00 0.00 C ATOM 156 CZ PHE A 14 1.312 5.414 2.404 1.00 0.00 C ATOM 0 H PHE A 14 -2.744 3.478 1.072 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.342 1.136 1.636 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.709 3.073 3.528 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.519 1.875 3.995 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.695 2.062 2.213 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.827 5.209 3.717 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.492 3.720 1.774 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.089 6.882 3.135 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.079 6.139 2.176 1.00 0.00 H new ATOM 166 N TYR A 15 -4.513 1.106 2.668 1.00 0.00 N ATOM 167 CA TYR A 15 -5.626 0.273 3.108 1.00 0.00 C ATOM 168 C TYR A 15 -5.876 -0.887 2.136 1.00 0.00 C ATOM 169 O TYR A 15 -5.941 -2.044 2.548 1.00 0.00 O ATOM 170 CB TYR A 15 -6.861 1.167 3.268 1.00 0.00 C ATOM 171 CG TYR A 15 -8.089 0.472 3.822 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.162 0.166 5.194 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.186 0.196 2.985 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.340 -0.383 5.732 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.358 -0.364 3.522 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.437 -0.652 4.895 1.00 0.00 C ATOM 177 OH TYR A 15 -11.576 -1.196 5.412 1.00 0.00 O ATOM 0 H TYR A 15 -4.759 2.092 2.582 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.389 -0.187 4.067 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.606 1.999 3.925 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.111 1.593 2.296 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.313 0.353 5.834 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.127 0.415 1.929 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.402 -0.598 6.789 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.199 -0.573 2.878 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.235 -1.316 4.697 1.00 0.00 H new ATOM 187 N GLU A 16 -6.000 -0.569 0.843 1.00 0.00 N ATOM 188 CA GLU A 16 -6.228 -1.529 -0.226 1.00 0.00 C ATOM 189 C GLU A 16 -5.099 -2.560 -0.279 1.00 0.00 C ATOM 190 O GLU A 16 -5.362 -3.761 -0.251 1.00 0.00 O ATOM 191 CB GLU A 16 -6.367 -0.766 -1.552 1.00 0.00 C ATOM 192 CG GLU A 16 -6.707 -1.688 -2.728 1.00 0.00 C ATOM 193 CD GLU A 16 -6.900 -0.883 -4.011 1.00 0.00 C ATOM 194 OE1 GLU A 16 -7.942 -0.199 -4.104 1.00 0.00 O ATOM 195 OE2 GLU A 16 -6.001 -0.962 -4.876 1.00 0.00 O ATOM 0 H GLU A 16 -5.942 0.393 0.509 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.149 -2.082 -0.039 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.145 -0.009 -1.452 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.436 -0.240 -1.764 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.908 -2.417 -2.867 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.615 -2.249 -2.505 1.00 0.00 H new ATOM 202 N ALA A 17 -3.849 -2.089 -0.357 1.00 0.00 N ATOM 203 CA ALA A 17 -2.669 -2.934 -0.472 1.00 0.00 C ATOM 204 C ALA A 17 -2.498 -3.852 0.739 1.00 0.00 C ATOM 205 O ALA A 17 -2.125 -5.009 0.568 1.00 0.00 O ATOM 206 CB ALA A 17 -1.434 -2.062 -0.687 1.00 0.00 C ATOM 0 H ALA A 17 -3.632 -1.092 -0.341 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.799 -3.586 -1.336 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.551 -2.696 -0.773 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.554 -1.481 -1.601 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.314 -1.386 0.160 1.00 0.00 H new ATOM 212 N LEU A 18 -2.778 -3.358 1.953 1.00 0.00 N ATOM 213 CA LEU A 18 -2.787 -4.174 3.160 1.00 0.00 C ATOM 214 C LEU A 18 -3.783 -5.322 2.999 1.00 0.00 C ATOM 215 O LEU A 18 -3.430 -6.483 3.204 1.00 0.00 O ATOM 216 CB LEU A 18 -3.148 -3.324 4.390 1.00 0.00 C ATOM 217 CG LEU A 18 -1.996 -2.425 4.872 1.00 0.00 C ATOM 218 CD1 LEU A 18 -2.545 -1.374 5.844 1.00 0.00 C ATOM 219 CD2 LEU A 18 -0.895 -3.229 5.577 1.00 0.00 C ATOM 0 H LEU A 18 -3.004 -2.377 2.119 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.789 -4.584 3.312 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.010 -2.701 4.151 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.448 -3.985 5.203 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.558 -1.950 3.994 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.731 -0.735 6.187 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.294 -0.766 5.337 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.001 -1.872 6.700 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.102 -2.554 5.900 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.315 -3.738 6.445 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.485 -3.967 4.887 1.00 0.00 H new ATOM 231 N HIS A 19 -5.024 -4.997 2.621 1.00 0.00 N ATOM 232 CA HIS A 19 -6.107 -5.964 2.516 1.00 0.00 C ATOM 233 C HIS A 19 -6.139 -6.569 1.110 1.00 0.00 C ATOM 234 O HIS A 19 -7.176 -6.558 0.448 1.00 0.00 O ATOM 235 CB HIS A 19 -7.429 -5.274 2.879 1.00 0.00 C ATOM 236 CG HIS A 19 -7.377 -4.479 4.160 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.623 -4.852 5.264 1.00 0.00 N ATOM 238 CD2 HIS A 19 -7.939 -3.274 4.499 1.00 0.00 C ATOM 239 CE1 HIS A 19 -6.749 -3.874 6.179 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.545 -2.887 5.774 1.00 0.00 N ATOM 0 H HIS A 19 -5.301 -4.046 2.379 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.949 -6.786 3.214 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.716 -4.610 2.063 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.210 -6.030 2.964 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.598 -2.704 3.861 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.257 -3.888 7.140 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.806 -2.042 6.282 1.00 0.00 H new ATOM 248 N ASP A 20 -4.992 -7.101 0.663 1.00 0.00 N ATOM 249 CA ASP A 20 -4.812 -7.694 -0.653 1.00 0.00 C ATOM 250 C ASP A 20 -4.254 -9.112 -0.476 1.00 0.00 C ATOM 251 O ASP A 20 -3.038 -9.271 -0.390 1.00 0.00 O ATOM 252 CB ASP A 20 -3.873 -6.804 -1.481 1.00 0.00 C ATOM 253 CG ASP A 20 -3.796 -7.213 -2.951 1.00 0.00 C ATOM 254 OD1 ASP A 20 -4.195 -8.356 -3.265 1.00 0.00 O ATOM 255 OD2 ASP A 20 -3.334 -6.363 -3.743 1.00 0.00 O ATOM 0 H ASP A 20 -4.145 -7.127 1.230 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.759 -7.764 -1.188 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.212 -5.770 -1.416 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.873 -6.840 -1.048 1.00 0.00 H new ATOM 260 N PRO A 21 -5.109 -10.147 -0.417 1.00 0.00 N ATOM 261 CA PRO A 21 -4.679 -11.521 -0.196 1.00 0.00 C ATOM 262 C PRO A 21 -3.988 -12.110 -1.431 1.00 0.00 C ATOM 263 O PRO A 21 -3.137 -12.986 -1.293 1.00 0.00 O ATOM 264 CB PRO A 21 -5.954 -12.288 0.160 1.00 0.00 C ATOM 265 CG PRO A 21 -7.041 -11.528 -0.597 1.00 0.00 C ATOM 266 CD PRO A 21 -6.557 -10.078 -0.538 1.00 0.00 C ATOM 0 HA PRO A 21 -3.936 -11.584 0.599 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.898 -13.330 -0.154 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.137 -12.289 1.235 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.137 -11.879 -1.624 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.017 -11.646 -0.127 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.849 -9.532 -1.435 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.996 -9.554 0.311 1.00 0.00 H new ATOM 274 N ASN A 22 -4.346 -11.632 -2.632 1.00 0.00 N ATOM 275 CA ASN A 22 -3.743 -12.056 -3.891 1.00 0.00 C ATOM 276 C ASN A 22 -2.241 -11.755 -3.915 1.00 0.00 C ATOM 277 O ASN A 22 -1.470 -12.510 -4.504 1.00 0.00 O ATOM 278 CB ASN A 22 -4.451 -11.369 -5.065 1.00 0.00 C ATOM 279 CG ASN A 22 -5.956 -11.622 -5.041 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.712 -10.814 -4.506 1.00 0.00 O ATOM 281 ND2 ASN A 22 -6.395 -12.745 -5.612 1.00 0.00 N ATOM 0 H ASN A 22 -5.075 -10.929 -2.751 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.865 -13.135 -3.985 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.261 -10.296 -5.027 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.035 -11.733 -6.005 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.392 -12.959 -5.615 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.733 -13.389 -6.045 1.00 0.00 H new ATOM 288 N LEU A 23 -1.834 -10.662 -3.259 1.00 0.00 N ATOM 289 CA LEU A 23 -0.441 -10.287 -3.070 1.00 0.00 C ATOM 290 C LEU A 23 0.042 -10.946 -1.778 1.00 0.00 C ATOM 291 O LEU A 23 -0.671 -10.938 -0.775 1.00 0.00 O ATOM 292 CB LEU A 23 -0.342 -8.757 -2.954 1.00 0.00 C ATOM 293 CG LEU A 23 -0.326 -7.985 -4.288 1.00 0.00 C ATOM 294 CD1 LEU A 23 1.101 -7.882 -4.835 1.00 0.00 C ATOM 295 CD2 LEU A 23 -1.258 -8.545 -5.369 1.00 0.00 C ATOM 0 H LEU A 23 -2.487 -10.002 -2.837 1.00 0.00 H new ATOM 0 HA LEU A 23 0.172 -10.612 -3.910 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.183 -8.401 -2.359 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.565 -8.511 -2.402 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.714 -6.996 -4.044 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.091 -7.334 -5.777 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.729 -7.356 -4.116 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.500 -8.883 -5.002 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.178 -7.936 -6.270 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.973 -9.572 -5.598 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.286 -8.525 -5.009 1.00 0.00 H new ATOM 307 N ASN A 24 1.257 -11.506 -1.796 1.00 0.00 N ATOM 308 CA ASN A 24 1.848 -12.143 -0.625 1.00 0.00 C ATOM 309 C ASN A 24 2.611 -11.094 0.181 1.00 0.00 C ATOM 310 O ASN A 24 2.763 -9.963 -0.274 1.00 0.00 O ATOM 311 CB ASN A 24 2.767 -13.301 -1.047 1.00 0.00 C ATOM 312 CG ASN A 24 4.125 -12.848 -1.592 1.00 0.00 C ATOM 313 OD1 ASN A 24 4.246 -11.787 -2.202 1.00 0.00 O ATOM 314 ND2 ASN A 24 5.160 -13.659 -1.363 1.00 0.00 N ATOM 0 H ASN A 24 1.853 -11.528 -2.623 1.00 0.00 H new ATOM 0 HA ASN A 24 1.061 -12.564 0.000 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.930 -13.954 -0.189 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.261 -13.895 -1.808 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.090 -13.406 -1.698 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.021 -14.531 -0.853 1.00 0.00 H new ATOM 321 N GLU A 25 3.094 -11.469 1.370 1.00 0.00 N ATOM 322 CA GLU A 25 3.797 -10.564 2.270 1.00 0.00 C ATOM 323 C GLU A 25 4.932 -9.806 1.572 1.00 0.00 C ATOM 324 O GLU A 25 5.099 -8.614 1.810 1.00 0.00 O ATOM 325 CB GLU A 25 4.278 -11.319 3.517 1.00 0.00 C ATOM 326 CG GLU A 25 5.354 -12.374 3.225 1.00 0.00 C ATOM 327 CD GLU A 25 5.665 -13.193 4.473 1.00 0.00 C ATOM 328 OE1 GLU A 25 6.517 -12.729 5.261 1.00 0.00 O ATOM 329 OE2 GLU A 25 5.043 -14.268 4.618 1.00 0.00 O ATOM 0 H GLU A 25 3.005 -12.418 1.733 1.00 0.00 H new ATOM 0 HA GLU A 25 3.090 -9.799 2.592 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.672 -10.601 4.236 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.424 -11.805 3.988 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.015 -13.034 2.427 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.261 -11.885 2.870 1.00 0.00 H new ATOM 336 N GLU A 26 5.701 -10.482 0.709 1.00 0.00 N ATOM 337 CA GLU A 26 6.854 -9.896 0.041 1.00 0.00 C ATOM 338 C GLU A 26 6.430 -8.745 -0.871 1.00 0.00 C ATOM 339 O GLU A 26 6.836 -7.603 -0.661 1.00 0.00 O ATOM 340 CB GLU A 26 7.600 -10.969 -0.765 1.00 0.00 C ATOM 341 CG GLU A 26 8.094 -12.127 0.109 1.00 0.00 C ATOM 342 CD GLU A 26 8.816 -13.171 -0.737 1.00 0.00 C ATOM 343 OE1 GLU A 26 8.118 -13.831 -1.538 1.00 0.00 O ATOM 344 OE2 GLU A 26 10.049 -13.290 -0.572 1.00 0.00 O ATOM 0 H GLU A 26 5.534 -11.456 0.458 1.00 0.00 H new ATOM 0 HA GLU A 26 7.524 -9.496 0.802 1.00 0.00 H new ATOM 0 HB2 GLU A 26 6.941 -11.360 -1.540 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.451 -10.512 -1.271 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.766 -11.747 0.879 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.250 -12.588 0.622 1.00 0.00 H new ATOM 351 N GLN A 27 5.615 -9.055 -1.886 1.00 0.00 N ATOM 352 CA GLN A 27 5.182 -8.089 -2.885 1.00 0.00 C ATOM 353 C GLN A 27 4.323 -6.993 -2.252 1.00 0.00 C ATOM 354 O GLN A 27 4.431 -5.830 -2.634 1.00 0.00 O ATOM 355 CB GLN A 27 4.430 -8.805 -4.015 1.00 0.00 C ATOM 356 CG GLN A 27 5.298 -9.835 -4.753 1.00 0.00 C ATOM 357 CD GLN A 27 6.552 -9.213 -5.361 1.00 0.00 C ATOM 358 OE1 GLN A 27 7.663 -9.480 -4.908 1.00 0.00 O ATOM 359 NE2 GLN A 27 6.380 -8.379 -6.388 1.00 0.00 N ATOM 0 H GLN A 27 5.238 -9.992 -2.032 1.00 0.00 H new ATOM 0 HA GLN A 27 6.062 -7.606 -3.310 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.554 -9.305 -3.602 1.00 0.00 H new ATOM 0 HB3 GLN A 27 4.067 -8.065 -4.729 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.587 -10.625 -4.060 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.709 -10.303 -5.542 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.441 -8.184 -6.734 1.00 0.00 H new ATOM 0 HE22 GLN A 27 7.188 -7.937 -6.827 1.00 0.00 H new ATOM 368 N ARG A 28 3.482 -7.363 -1.280 1.00 0.00 N ATOM 369 CA ARG A 28 2.657 -6.436 -0.524 1.00 0.00 C ATOM 370 C ARG A 28 3.527 -5.417 0.210 1.00 0.00 C ATOM 371 O ARG A 28 3.331 -4.219 0.031 1.00 0.00 O ATOM 372 CB ARG A 28 1.765 -7.233 0.432 1.00 0.00 C ATOM 373 CG ARG A 28 0.882 -6.353 1.320 1.00 0.00 C ATOM 374 CD ARG A 28 -0.337 -7.144 1.807 1.00 0.00 C ATOM 375 NE ARG A 28 0.022 -8.480 2.296 1.00 0.00 N ATOM 376 CZ ARG A 28 -0.868 -9.435 2.607 1.00 0.00 C ATOM 377 NH1 ARG A 28 -2.181 -9.163 2.647 1.00 0.00 N ATOM 378 NH2 ARG A 28 -0.437 -10.673 2.879 1.00 0.00 N ATOM 0 H ARG A 28 3.359 -8.335 -0.997 1.00 0.00 H new ATOM 0 HA ARG A 28 2.016 -5.868 -1.199 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.130 -7.902 -0.149 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.393 -7.860 1.065 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.456 -5.994 2.174 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.556 -5.474 0.764 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.832 -6.589 2.604 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.054 -7.239 0.992 1.00 0.00 H new ATOM 0 HE ARG A 28 1.012 -8.697 2.407 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.513 -8.221 2.440 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.847 -9.898 2.885 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.561 -10.884 2.849 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.106 -11.405 3.116 1.00 0.00 H new ATOM 392 N ASN A 29 4.489 -5.875 1.021 1.00 0.00 N ATOM 393 CA ASN A 29 5.359 -4.990 1.788 1.00 0.00 C ATOM 394 C ASN A 29 6.189 -4.100 0.860 1.00 0.00 C ATOM 395 O ASN A 29 6.358 -2.915 1.142 1.00 0.00 O ATOM 396 CB ASN A 29 6.270 -5.799 2.723 1.00 0.00 C ATOM 397 CG ASN A 29 5.506 -6.535 3.826 1.00 0.00 C ATOM 398 OD1 ASN A 29 4.319 -6.301 4.046 1.00 0.00 O ATOM 399 ND2 ASN A 29 6.192 -7.440 4.528 1.00 0.00 N ATOM 0 H ASN A 29 4.682 -6.867 1.160 1.00 0.00 H new ATOM 0 HA ASN A 29 4.729 -4.345 2.400 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.831 -6.524 2.134 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.997 -5.128 3.180 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.732 -7.963 5.274 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.176 -7.609 4.319 1.00 0.00 H new ATOM 406 N ALA A 30 6.693 -4.658 -0.248 1.00 0.00 N ATOM 407 CA ALA A 30 7.412 -3.899 -1.264 1.00 0.00 C ATOM 408 C ALA A 30 6.533 -2.783 -1.837 1.00 0.00 C ATOM 409 O ALA A 30 6.998 -1.655 -1.997 1.00 0.00 O ATOM 410 CB ALA A 30 7.899 -4.841 -2.368 1.00 0.00 C ATOM 0 H ALA A 30 6.610 -5.652 -0.460 1.00 0.00 H new ATOM 0 HA ALA A 30 8.279 -3.427 -0.803 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.436 -4.268 -3.124 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.565 -5.590 -1.940 1.00 0.00 H new ATOM 0 HB3 ALA A 30 7.044 -5.336 -2.827 1.00 0.00 H new ATOM 416 N LYS A 31 5.264 -3.092 -2.134 1.00 0.00 N ATOM 417 CA LYS A 31 4.315 -2.117 -2.646 1.00 0.00 C ATOM 418 C LYS A 31 4.087 -1.009 -1.616 1.00 0.00 C ATOM 419 O LYS A 31 4.191 0.164 -1.960 1.00 0.00 O ATOM 420 CB LYS A 31 2.991 -2.794 -3.023 1.00 0.00 C ATOM 421 CG LYS A 31 2.204 -1.922 -4.011 1.00 0.00 C ATOM 422 CD LYS A 31 0.683 -2.076 -3.889 1.00 0.00 C ATOM 423 CE LYS A 31 0.153 -3.483 -4.195 1.00 0.00 C ATOM 424 NZ LYS A 31 0.372 -4.422 -3.081 1.00 0.00 N ATOM 0 H LYS A 31 4.874 -4.028 -2.023 1.00 0.00 H new ATOM 0 HA LYS A 31 4.731 -1.668 -3.548 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.188 -3.770 -3.467 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.396 -2.966 -2.126 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.469 -0.877 -3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.506 -2.176 -5.027 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.384 -1.802 -2.877 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.205 -1.368 -4.565 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.913 -3.427 -4.414 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.643 -3.866 -5.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.441 -5.066 -3.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.236 -4.974 -3.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.476 -3.890 -2.194 1.00 0.00 H new ATOM 438 N ILE A 32 3.786 -1.375 -0.362 1.00 0.00 N ATOM 439 CA ILE A 32 3.580 -0.438 0.739 1.00 0.00 C ATOM 440 C ILE A 32 4.778 0.506 0.858 1.00 0.00 C ATOM 441 O ILE A 32 4.588 1.711 0.986 1.00 0.00 O ATOM 442 CB ILE A 32 3.321 -1.200 2.055 1.00 0.00 C ATOM 443 CG1 ILE A 32 1.985 -1.969 2.045 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.390 -0.274 3.280 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.740 -1.088 2.176 1.00 0.00 C ATOM 0 H ILE A 32 3.678 -2.351 -0.085 1.00 0.00 H new ATOM 0 HA ILE A 32 2.697 0.167 0.532 1.00 0.00 H new ATOM 0 HB ILE A 32 4.124 -1.933 2.132 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.915 -2.538 1.118 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.991 -2.691 2.862 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.202 -0.852 4.184 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.380 0.179 3.338 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.638 0.509 3.187 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.152 -1.714 2.159 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.780 -0.539 3.117 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.704 -0.383 1.345 1.00 0.00 H new ATOM 457 N LYS A 33 6.002 -0.035 0.809 1.00 0.00 N ATOM 458 CA LYS A 33 7.230 0.744 0.875 1.00 0.00 C ATOM 459 C LYS A 33 7.304 1.752 -0.277 1.00 0.00 C ATOM 460 O LYS A 33 7.613 2.918 -0.047 1.00 0.00 O ATOM 461 CB LYS A 33 8.434 -0.207 0.881 1.00 0.00 C ATOM 462 CG LYS A 33 9.754 0.550 1.072 1.00 0.00 C ATOM 463 CD LYS A 33 10.946 -0.397 1.265 1.00 0.00 C ATOM 464 CE LYS A 33 11.232 -1.241 0.018 1.00 0.00 C ATOM 465 NZ LYS A 33 12.460 -2.036 0.183 1.00 0.00 N ATOM 0 H LYS A 33 6.162 -1.039 0.721 1.00 0.00 H new ATOM 0 HA LYS A 33 7.242 1.323 1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.315 -0.939 1.680 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.465 -0.761 -0.057 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.934 1.186 0.205 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.671 1.207 1.937 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.832 0.186 1.517 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.748 -1.057 2.109 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.389 -1.905 -0.176 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.331 -0.590 -0.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.628 -2.597 -0.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 13.267 -1.400 0.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.354 -2.674 0.998 1.00 0.00 H new ATOM 479 N SER A 34 7.019 1.309 -1.509 1.00 0.00 N ATOM 480 CA SER A 34 7.047 2.158 -2.695 1.00 0.00 C ATOM 481 C SER A 34 6.023 3.295 -2.590 1.00 0.00 C ATOM 482 O SER A 34 6.355 4.453 -2.840 1.00 0.00 O ATOM 483 CB SER A 34 6.808 1.298 -3.942 1.00 0.00 C ATOM 484 OG SER A 34 6.994 2.064 -5.112 1.00 0.00 O ATOM 0 H SER A 34 6.761 0.342 -1.706 1.00 0.00 H new ATOM 0 HA SER A 34 8.028 2.626 -2.775 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.492 0.450 -3.943 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.797 0.892 -3.923 1.00 0.00 H new ATOM 0 HG SER A 34 6.840 1.501 -5.899 1.00 0.00 H new ATOM 490 N ILE A 35 4.783 2.960 -2.213 1.00 0.00 N ATOM 491 CA ILE A 35 3.701 3.914 -2.006 1.00 0.00 C ATOM 492 C ILE A 35 4.119 4.921 -0.932 1.00 0.00 C ATOM 493 O ILE A 35 3.936 6.119 -1.118 1.00 0.00 O ATOM 494 CB ILE A 35 2.401 3.169 -1.636 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.913 2.302 -2.813 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.277 4.150 -1.262 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.931 1.213 -2.368 1.00 0.00 C ATOM 0 H ILE A 35 4.504 1.994 -2.041 1.00 0.00 H new ATOM 0 HA ILE A 35 3.502 4.465 -2.925 1.00 0.00 H new ATOM 0 HB ILE A 35 2.633 2.539 -0.777 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.433 2.939 -3.556 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.771 1.837 -3.299 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.376 3.591 -1.007 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.587 4.749 -0.406 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.070 4.806 -2.108 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.617 0.630 -3.234 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.418 0.557 -1.646 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.059 1.676 -1.907 1.00 0.00 H new ATOM 509 N ARG A 36 4.684 4.443 0.182 1.00 0.00 N ATOM 510 CA ARG A 36 5.103 5.274 1.300 1.00 0.00 C ATOM 511 C ARG A 36 6.224 6.231 0.900 1.00 0.00 C ATOM 512 O ARG A 36 6.205 7.391 1.303 1.00 0.00 O ATOM 513 CB ARG A 36 5.504 4.383 2.482 1.00 0.00 C ATOM 514 CG ARG A 36 5.762 5.209 3.750 1.00 0.00 C ATOM 515 CD ARG A 36 5.157 4.532 4.983 1.00 0.00 C ATOM 516 NE ARG A 36 3.690 4.490 4.896 1.00 0.00 N ATOM 517 CZ ARG A 36 2.881 3.936 5.812 1.00 0.00 C ATOM 518 NH1 ARG A 36 3.384 3.367 6.917 1.00 0.00 N ATOM 519 NH2 ARG A 36 1.555 3.952 5.621 1.00 0.00 N ATOM 0 H ARG A 36 4.863 3.449 0.328 1.00 0.00 H new ATOM 0 HA ARG A 36 4.264 5.898 1.608 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.715 3.656 2.675 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.401 3.819 2.226 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.835 5.337 3.892 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.335 6.205 3.632 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.548 3.519 5.074 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.456 5.071 5.882 1.00 0.00 H new ATOM 0 HE ARG A 36 3.254 4.914 4.077 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.393 3.352 7.069 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.758 2.949 7.606 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.166 4.384 4.783 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.935 3.532 6.314 1.00 0.00 H new ATOM 533 N ASP A 37 7.187 5.756 0.103 1.00 0.00 N ATOM 534 CA ASP A 37 8.268 6.578 -0.420 1.00 0.00 C ATOM 535 C ASP A 37 7.706 7.725 -1.266 1.00 0.00 C ATOM 536 O ASP A 37 8.093 8.876 -1.075 1.00 0.00 O ATOM 537 CB ASP A 37 9.235 5.702 -1.226 1.00 0.00 C ATOM 538 CG ASP A 37 10.399 6.517 -1.780 1.00 0.00 C ATOM 539 OD1 ASP A 37 11.345 6.761 -1.000 1.00 0.00 O ATOM 540 OD2 ASP A 37 10.322 6.883 -2.973 1.00 0.00 O ATOM 0 H ASP A 37 7.233 4.782 -0.196 1.00 0.00 H new ATOM 0 HA ASP A 37 8.820 7.024 0.407 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.619 4.903 -0.592 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.699 5.227 -2.047 1.00 0.00 H new ATOM 545 N ASP A 38 6.791 7.407 -2.190 1.00 0.00 N ATOM 546 CA ASP A 38 6.146 8.381 -3.060 1.00 0.00 C ATOM 547 C ASP A 38 5.333 9.403 -2.255 1.00 0.00 C ATOM 548 O ASP A 38 5.488 10.608 -2.442 1.00 0.00 O ATOM 549 CB ASP A 38 5.262 7.641 -4.072 1.00 0.00 C ATOM 550 CG ASP A 38 4.529 8.609 -4.995 1.00 0.00 C ATOM 551 OD1 ASP A 38 5.177 9.084 -5.953 1.00 0.00 O ATOM 552 OD2 ASP A 38 3.334 8.860 -4.724 1.00 0.00 O ATOM 0 H ASP A 38 6.478 6.450 -2.352 1.00 0.00 H new ATOM 0 HA ASP A 38 6.913 8.942 -3.594 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.877 6.966 -4.667 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.537 7.026 -3.540 1.00 0.00 H new ATOM 557 N CYS A 39 4.459 8.911 -1.370 1.00 0.00 N ATOM 558 CA CYS A 39 3.527 9.705 -0.580 1.00 0.00 C ATOM 559 C CYS A 39 4.243 10.570 0.460 1.00 0.00 C ATOM 560 O CYS A 39 3.801 11.681 0.744 1.00 0.00 O ATOM 561 CB CYS A 39 2.510 8.770 0.085 1.00 0.00 C ATOM 562 SG CYS A 39 1.344 8.012 -1.077 1.00 0.00 S ATOM 0 H CYS A 39 4.383 7.911 -1.181 1.00 0.00 H new ATOM 0 HA CYS A 39 3.008 10.394 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.046 7.982 0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.950 9.331 0.833 1.00 0.00 H new