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 Set 1.1: A 24 ASN : amide:sc= 0.742 K(o=0.96,f=-0.92) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.221 K(o=0.96,f=-5!) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 11 GLN : amide:sc= -1.4 X(o=-1.4,f=-1.4) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.254 K(o=0.25,f=-3.8!) USER MOD Single : A 22 ASN : amide:sc= 0.755 K(o=0.75,f=0) USER MOD Single : A 29 ASN : amide:sc= 0.909 K(o=0.91,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.0122) USER MOD Single : A 33 LYS NZ :NH3+ 174:sc=-0.00274 (180deg=-0.0831) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -4.762 9.834 -1.195 1.00 0.00 N ATOM 55 CA GLN A 9 -4.241 8.900 -2.184 1.00 0.00 C ATOM 56 C GLN A 9 -3.410 7.807 -1.507 1.00 0.00 C ATOM 57 O GLN A 9 -3.636 6.622 -1.750 1.00 0.00 O ATOM 58 CB GLN A 9 -3.430 9.667 -3.235 1.00 0.00 C ATOM 59 CG GLN A 9 -3.282 8.850 -4.523 1.00 0.00 C ATOM 60 CD GLN A 9 -2.269 9.469 -5.485 1.00 0.00 C ATOM 61 OE1 GLN A 9 -1.916 10.640 -5.362 1.00 0.00 O ATOM 62 NE2 GLN A 9 -1.793 8.679 -6.449 1.00 0.00 N ATOM 0 HA GLN A 9 -5.070 8.404 -2.689 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.920 10.615 -3.456 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.444 9.904 -2.836 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.971 7.835 -4.274 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.251 8.775 -5.017 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.110 7.712 -6.519 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.112 9.042 -7.116 1.00 0.00 H new ATOM 71 N CYS A 10 -2.461 8.204 -0.649 1.00 0.00 N ATOM 72 CA CYS A 10 -1.681 7.269 0.153 1.00 0.00 C ATOM 73 C CYS A 10 -2.581 6.381 1.007 1.00 0.00 C ATOM 74 O CYS A 10 -2.440 5.162 0.967 1.00 0.00 O ATOM 75 CB CYS A 10 -0.640 7.997 1.020 1.00 0.00 C ATOM 76 SG CYS A 10 1.058 7.468 0.697 1.00 0.00 S ATOM 0 H CYS A 10 -2.217 9.182 -0.496 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.139 6.625 -0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.718 9.070 0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.872 7.828 2.072 1.00 0.00 H new ATOM 81 N GLN A 11 -3.497 6.994 1.768 1.00 0.00 N ATOM 82 CA GLN A 11 -4.413 6.311 2.671 1.00 0.00 C ATOM 83 C GLN A 11 -5.137 5.173 1.952 1.00 0.00 C ATOM 84 O GLN A 11 -5.071 4.029 2.399 1.00 0.00 O ATOM 85 CB GLN A 11 -5.384 7.340 3.275 1.00 0.00 C ATOM 86 CG GLN A 11 -6.302 6.767 4.367 1.00 0.00 C ATOM 87 CD GLN A 11 -7.411 5.861 3.829 1.00 0.00 C ATOM 88 OE1 GLN A 11 -7.512 4.700 4.217 1.00 0.00 O ATOM 89 NE2 GLN A 11 -8.250 6.388 2.936 1.00 0.00 N ATOM 0 H GLN A 11 -3.619 8.007 1.767 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.856 5.851 3.487 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.808 8.165 3.695 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.000 7.755 2.477 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.698 6.203 5.077 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.755 7.592 4.918 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.135 7.357 2.637 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -9.007 5.823 2.552 1.00 0.00 H new ATOM 98 N ARG A 12 -5.816 5.490 0.843 1.00 0.00 N ATOM 99 CA ARG A 12 -6.557 4.521 0.048 1.00 0.00 C ATOM 100 C ARG A 12 -5.657 3.370 -0.394 1.00 0.00 C ATOM 101 O ARG A 12 -5.986 2.212 -0.154 1.00 0.00 O ATOM 102 CB ARG A 12 -7.179 5.211 -1.170 1.00 0.00 C ATOM 103 CG ARG A 12 -8.385 6.066 -0.764 1.00 0.00 C ATOM 104 CD ARG A 12 -8.923 6.838 -1.970 1.00 0.00 C ATOM 105 NE ARG A 12 -7.973 7.867 -2.411 1.00 0.00 N ATOM 106 CZ ARG A 12 -8.156 8.663 -3.478 1.00 0.00 C ATOM 107 NH1 ARG A 12 -9.205 8.482 -4.293 1.00 0.00 N ATOM 108 NH2 ARG A 12 -7.290 9.653 -3.730 1.00 0.00 N ATOM 0 H ARG A 12 -5.863 6.440 0.474 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.352 4.105 0.667 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.432 5.838 -1.657 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.489 4.461 -1.898 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.168 5.429 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.096 6.763 0.022 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.120 6.146 -2.789 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.874 7.304 -1.711 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.116 7.986 -1.871 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.873 7.735 -4.106 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.335 9.092 -5.100 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.492 9.802 -3.112 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.428 10.258 -4.540 1.00 0.00 H new ATOM 122 N ARG A 13 -4.528 3.682 -1.039 1.00 0.00 N ATOM 123 CA ARG A 13 -3.627 2.668 -1.569 1.00 0.00 C ATOM 124 C ARG A 13 -3.094 1.746 -0.468 1.00 0.00 C ATOM 125 O ARG A 13 -3.093 0.530 -0.650 1.00 0.00 O ATOM 126 CB ARG A 13 -2.490 3.332 -2.347 1.00 0.00 C ATOM 127 CG ARG A 13 -2.995 3.947 -3.656 1.00 0.00 C ATOM 128 CD ARG A 13 -1.848 4.639 -4.393 1.00 0.00 C ATOM 129 NE ARG A 13 -1.371 5.807 -3.647 1.00 0.00 N ATOM 130 CZ ARG A 13 -0.406 6.635 -4.077 1.00 0.00 C ATOM 131 NH1 ARG A 13 0.316 6.346 -5.168 1.00 0.00 N ATOM 132 NH2 ARG A 13 -0.165 7.770 -3.413 1.00 0.00 N ATOM 0 H ARG A 13 -4.219 4.640 -1.205 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.192 2.037 -2.255 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.030 4.106 -1.733 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.716 2.595 -2.564 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.427 3.171 -4.288 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.788 4.665 -3.447 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.028 3.936 -4.538 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.182 4.948 -5.384 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.800 6.003 -2.743 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.136 5.486 -5.686 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.046 6.986 -5.481 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.713 8.003 -2.585 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.567 8.403 -3.735 1.00 0.00 H new ATOM 146 N PHE A 14 -2.657 2.308 0.669 1.00 0.00 N ATOM 147 CA PHE A 14 -2.205 1.533 1.819 1.00 0.00 C ATOM 148 C PHE A 14 -3.309 0.583 2.285 1.00 0.00 C ATOM 149 O PHE A 14 -3.091 -0.623 2.347 1.00 0.00 O ATOM 150 CB PHE A 14 -1.799 2.449 2.986 1.00 0.00 C ATOM 151 CG PHE A 14 -0.576 3.333 2.803 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.630 2.798 2.308 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.576 4.624 3.367 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.812 3.556 2.356 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.605 5.383 3.410 1.00 0.00 C ATOM 156 CZ PHE A 14 1.801 4.849 2.903 1.00 0.00 C ATOM 0 H PHE A 14 -2.610 3.317 0.811 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.333 0.959 1.507 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.647 3.094 3.215 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.630 1.821 3.861 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.646 1.802 1.890 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.491 5.033 3.769 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.732 3.143 1.971 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.593 6.377 3.833 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.710 5.432 2.934 1.00 0.00 H new ATOM 166 N TYR A 15 -4.485 1.135 2.608 1.00 0.00 N ATOM 167 CA TYR A 15 -5.650 0.398 3.081 1.00 0.00 C ATOM 168 C TYR A 15 -5.951 -0.792 2.169 1.00 0.00 C ATOM 169 O TYR A 15 -5.988 -1.934 2.625 1.00 0.00 O ATOM 170 CB TYR A 15 -6.833 1.373 3.165 1.00 0.00 C ATOM 171 CG TYR A 15 -8.167 0.740 3.500 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.549 0.573 4.843 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.034 0.334 2.468 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.801 0.016 5.155 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.293 -0.208 2.781 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.675 -0.369 4.124 1.00 0.00 C ATOM 177 OH TYR A 15 -11.893 -0.906 4.423 1.00 0.00 O ATOM 0 H TYR A 15 -4.651 2.139 2.543 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.458 -0.016 4.071 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.608 2.128 3.918 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.924 1.892 2.211 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.880 0.873 5.636 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.732 0.439 1.436 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -10.091 -0.116 6.187 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -10.967 -0.501 1.989 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.371 -1.115 3.593 1.00 0.00 H new ATOM 187 N GLU A 16 -6.150 -0.518 0.876 1.00 0.00 N ATOM 188 CA GLU A 16 -6.440 -1.523 -0.132 1.00 0.00 C ATOM 189 C GLU A 16 -5.359 -2.607 -0.150 1.00 0.00 C ATOM 190 O GLU A 16 -5.687 -3.788 -0.085 1.00 0.00 O ATOM 191 CB GLU A 16 -6.569 -0.844 -1.499 1.00 0.00 C ATOM 192 CG GLU A 16 -7.852 -0.013 -1.614 1.00 0.00 C ATOM 193 CD GLU A 16 -7.869 0.783 -2.915 1.00 0.00 C ATOM 194 OE1 GLU A 16 -7.286 1.889 -2.916 1.00 0.00 O ATOM 195 OE2 GLU A 16 -8.463 0.270 -3.889 1.00 0.00 O ATOM 0 H GLU A 16 -6.112 0.430 0.501 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.383 -2.013 0.109 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -5.705 -0.201 -1.666 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.558 -1.602 -2.282 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.721 -0.670 -1.573 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.927 0.667 -0.766 1.00 0.00 H new ATOM 202 N ALA A 17 -4.081 -2.214 -0.230 1.00 0.00 N ATOM 203 CA ALA A 17 -2.954 -3.138 -0.285 1.00 0.00 C ATOM 204 C ALA A 17 -2.909 -4.071 0.931 1.00 0.00 C ATOM 205 O ALA A 17 -2.689 -5.269 0.771 1.00 0.00 O ATOM 206 CB ALA A 17 -1.645 -2.355 -0.418 1.00 0.00 C ATOM 0 H ALA A 17 -3.803 -1.233 -0.258 1.00 0.00 H new ATOM 0 HA ALA A 17 -3.086 -3.771 -1.163 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.807 -3.051 -0.459 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.668 -1.761 -1.332 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.527 -1.695 0.441 1.00 0.00 H new ATOM 212 N LEU A 18 -3.116 -3.524 2.136 1.00 0.00 N ATOM 213 CA LEU A 18 -3.095 -4.274 3.387 1.00 0.00 C ATOM 214 C LEU A 18 -4.125 -5.404 3.390 1.00 0.00 C ATOM 215 O LEU A 18 -3.809 -6.512 3.820 1.00 0.00 O ATOM 216 CB LEU A 18 -3.356 -3.335 4.576 1.00 0.00 C ATOM 217 CG LEU A 18 -2.169 -2.415 4.909 1.00 0.00 C ATOM 218 CD1 LEU A 18 -2.640 -1.292 5.839 1.00 0.00 C ATOM 219 CD2 LEU A 18 -1.021 -3.178 5.583 1.00 0.00 C ATOM 0 H LEU A 18 -3.306 -2.530 2.265 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.105 -4.719 3.482 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.230 -2.721 4.358 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.598 -3.934 5.454 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.795 -2.005 3.971 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.800 -0.639 6.076 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.421 -0.714 5.345 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.035 -1.723 6.759 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.204 -2.489 5.800 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.376 -3.624 6.512 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.665 -3.964 4.916 1.00 0.00 H new ATOM 231 N HIS A 19 -5.351 -5.124 2.933 1.00 0.00 N ATOM 232 CA HIS A 19 -6.475 -6.043 3.068 1.00 0.00 C ATOM 233 C HIS A 19 -6.571 -6.999 1.879 1.00 0.00 C ATOM 234 O HIS A 19 -6.805 -8.191 2.072 1.00 0.00 O ATOM 235 CB HIS A 19 -7.773 -5.245 3.222 1.00 0.00 C ATOM 236 CG HIS A 19 -7.737 -4.232 4.336 1.00 0.00 C ATOM 237 ND1 HIS A 19 -7.203 -4.493 5.591 1.00 0.00 N ATOM 238 CD2 HIS A 19 -8.145 -2.923 4.385 1.00 0.00 C ATOM 239 CE1 HIS A 19 -7.304 -3.360 6.308 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.866 -2.365 5.627 1.00 0.00 N ATOM 0 H HIS A 19 -5.587 -4.252 2.460 1.00 0.00 H new ATOM 0 HA HIS A 19 -6.314 -6.651 3.958 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.986 -4.732 2.284 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.595 -5.938 3.400 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.619 -2.397 3.569 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.965 -3.268 7.329 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -8.050 -1.413 5.943 1.00 0.00 H new ATOM 248 N ASP A 20 -6.401 -6.481 0.657 1.00 0.00 N ATOM 249 CA ASP A 20 -6.487 -7.262 -0.569 1.00 0.00 C ATOM 250 C ASP A 20 -5.435 -8.376 -0.548 1.00 0.00 C ATOM 251 O ASP A 20 -4.295 -8.108 -0.170 1.00 0.00 O ATOM 252 CB ASP A 20 -6.263 -6.341 -1.776 1.00 0.00 C ATOM 253 CG ASP A 20 -6.486 -7.068 -3.100 1.00 0.00 C ATOM 254 OD1 ASP A 20 -7.666 -7.180 -3.495 1.00 0.00 O ATOM 255 OD2 ASP A 20 -5.476 -7.503 -3.695 1.00 0.00 O ATOM 0 H ASP A 20 -6.198 -5.494 0.497 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.475 -7.716 -0.646 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.940 -5.489 -1.712 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.248 -5.945 -1.746 1.00 0.00 H new ATOM 260 N PRO A 21 -5.783 -9.612 -0.948 1.00 0.00 N ATOM 261 CA PRO A 21 -4.831 -10.697 -1.066 1.00 0.00 C ATOM 262 C PRO A 21 -4.058 -10.500 -2.379 1.00 0.00 C ATOM 263 O PRO A 21 -3.517 -9.419 -2.603 1.00 0.00 O ATOM 264 CB PRO A 21 -5.691 -11.962 -0.978 1.00 0.00 C ATOM 265 CG PRO A 21 -6.959 -11.545 -1.718 1.00 0.00 C ATOM 266 CD PRO A 21 -7.114 -10.077 -1.311 1.00 0.00 C ATOM 0 HA PRO A 21 -4.061 -10.753 -0.296 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.207 -12.817 -1.450 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.897 -12.243 0.055 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.855 -11.658 -2.797 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.819 -12.142 -1.417 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.522 -9.487 -2.132 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.803 -9.976 -0.473 1.00 0.00 H new ATOM 274 N ASN A 22 -3.992 -11.518 -3.246 1.00 0.00 N ATOM 275 CA ASN A 22 -3.278 -11.482 -4.524 1.00 0.00 C ATOM 276 C ASN A 22 -1.799 -11.081 -4.389 1.00 0.00 C ATOM 277 O ASN A 22 -1.173 -10.720 -5.383 1.00 0.00 O ATOM 278 CB ASN A 22 -4.005 -10.557 -5.515 1.00 0.00 C ATOM 279 CG ASN A 22 -5.501 -10.853 -5.599 1.00 0.00 C ATOM 280 OD1 ASN A 22 -5.904 -11.869 -6.160 1.00 0.00 O ATOM 281 ND2 ASN A 22 -6.330 -9.968 -5.041 1.00 0.00 N ATOM 0 H ASN A 22 -4.447 -12.414 -3.071 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.280 -12.502 -4.909 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.859 -9.520 -5.213 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.560 -10.667 -6.504 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.338 -10.124 -5.071 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.956 -9.136 -4.584 1.00 0.00 H new ATOM 288 N LEU A 23 -1.247 -11.126 -3.168 1.00 0.00 N ATOM 289 CA LEU A 23 0.065 -10.609 -2.817 1.00 0.00 C ATOM 290 C LEU A 23 0.606 -11.460 -1.672 1.00 0.00 C ATOM 291 O LEU A 23 -0.106 -11.700 -0.697 1.00 0.00 O ATOM 292 CB LEU A 23 -0.047 -9.149 -2.336 1.00 0.00 C ATOM 293 CG LEU A 23 -0.493 -8.121 -3.392 1.00 0.00 C ATOM 294 CD1 LEU A 23 -0.770 -6.779 -2.704 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.578 -7.918 -4.470 1.00 0.00 C ATOM 0 H LEU A 23 -1.730 -11.543 -2.372 1.00 0.00 H new ATOM 0 HA LEU A 23 0.722 -10.645 -3.686 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.751 -9.115 -1.505 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.923 -8.841 -1.945 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.394 -8.500 -3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.086 -6.047 -3.448 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.558 -6.906 -1.962 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.137 -6.428 -2.213 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.228 -7.186 -5.198 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.497 -7.558 -4.007 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.772 -8.865 -4.973 1.00 0.00 H new ATOM 307 N ASN A 24 1.867 -11.889 -1.778 1.00 0.00 N ATOM 308 CA ASN A 24 2.590 -12.542 -0.694 1.00 0.00 C ATOM 309 C ASN A 24 3.298 -11.470 0.137 1.00 0.00 C ATOM 310 O ASN A 24 3.327 -10.306 -0.257 1.00 0.00 O ATOM 311 CB ASN A 24 3.583 -13.558 -1.270 1.00 0.00 C ATOM 312 CG ASN A 24 4.627 -12.885 -2.156 1.00 0.00 C ATOM 313 OD1 ASN A 24 4.344 -12.564 -3.308 1.00 0.00 O ATOM 314 ND2 ASN A 24 5.831 -12.665 -1.626 1.00 0.00 N ATOM 0 H ASN A 24 2.417 -11.789 -2.631 1.00 0.00 H new ATOM 0 HA ASN A 24 1.901 -13.087 -0.048 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.081 -14.083 -0.455 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.043 -14.307 -1.849 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.558 -12.214 -2.182 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.025 -12.947 -0.665 1.00 0.00 H new ATOM 321 N GLU A 25 3.858 -11.865 1.288 1.00 0.00 N ATOM 322 CA GLU A 25 4.445 -10.959 2.270 1.00 0.00 C ATOM 323 C GLU A 25 5.399 -9.948 1.630 1.00 0.00 C ATOM 324 O GLU A 25 5.198 -8.744 1.772 1.00 0.00 O ATOM 325 CB GLU A 25 5.140 -11.777 3.368 1.00 0.00 C ATOM 326 CG GLU A 25 5.679 -10.882 4.491 1.00 0.00 C ATOM 327 CD GLU A 25 6.274 -11.717 5.621 1.00 0.00 C ATOM 328 OE1 GLU A 25 7.457 -12.097 5.488 1.00 0.00 O ATOM 329 OE2 GLU A 25 5.533 -11.963 6.598 1.00 0.00 O ATOM 0 H GLU A 25 3.914 -12.846 1.563 1.00 0.00 H new ATOM 0 HA GLU A 25 3.643 -10.372 2.718 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.437 -12.498 3.784 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.961 -12.347 2.932 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.439 -10.210 4.092 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.875 -10.258 4.880 1.00 0.00 H new ATOM 336 N GLU A 26 6.428 -10.436 0.930 1.00 0.00 N ATOM 337 CA GLU A 26 7.474 -9.604 0.348 1.00 0.00 C ATOM 338 C GLU A 26 6.890 -8.562 -0.606 1.00 0.00 C ATOM 339 O GLU A 26 7.225 -7.383 -0.515 1.00 0.00 O ATOM 340 CB GLU A 26 8.514 -10.476 -0.374 1.00 0.00 C ATOM 341 CG GLU A 26 9.082 -11.603 0.499 1.00 0.00 C ATOM 342 CD GLU A 26 9.609 -11.085 1.834 1.00 0.00 C ATOM 343 OE1 GLU A 26 10.714 -10.501 1.821 1.00 0.00 O ATOM 344 OE2 GLU A 26 8.895 -11.278 2.842 1.00 0.00 O ATOM 0 H GLU A 26 6.555 -11.432 0.752 1.00 0.00 H new ATOM 0 HA GLU A 26 7.969 -9.071 1.160 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.057 -10.911 -1.263 1.00 0.00 H new ATOM 0 HB3 GLU A 26 9.333 -9.843 -0.714 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.306 -12.347 0.680 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.887 -12.106 -0.037 1.00 0.00 H new ATOM 351 N GLN A 27 6.015 -9.001 -1.516 1.00 0.00 N ATOM 352 CA GLN A 27 5.403 -8.148 -2.525 1.00 0.00 C ATOM 353 C GLN A 27 4.433 -7.143 -1.898 1.00 0.00 C ATOM 354 O GLN A 27 4.339 -6.013 -2.373 1.00 0.00 O ATOM 355 CB GLN A 27 4.724 -9.020 -3.590 1.00 0.00 C ATOM 356 CG GLN A 27 5.702 -9.498 -4.677 1.00 0.00 C ATOM 357 CD GLN A 27 6.973 -10.154 -4.133 1.00 0.00 C ATOM 358 OE1 GLN A 27 7.005 -11.357 -3.889 1.00 0.00 O ATOM 359 NE2 GLN A 27 8.037 -9.369 -3.947 1.00 0.00 N ATOM 0 H GLN A 27 5.711 -9.973 -1.568 1.00 0.00 H new ATOM 0 HA GLN A 27 6.181 -7.558 -3.010 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.270 -9.886 -3.109 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.917 -8.455 -4.056 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.189 -10.209 -5.325 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.983 -8.647 -5.297 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.979 -8.373 -4.159 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.908 -9.765 -3.593 1.00 0.00 H new ATOM 368 N ARG A 28 3.721 -7.532 -0.833 1.00 0.00 N ATOM 369 CA ARG A 28 2.813 -6.639 -0.129 1.00 0.00 C ATOM 370 C ARG A 28 3.608 -5.535 0.570 1.00 0.00 C ATOM 371 O ARG A 28 3.281 -4.361 0.428 1.00 0.00 O ATOM 372 CB ARG A 28 1.932 -7.436 0.842 1.00 0.00 C ATOM 373 CG ARG A 28 0.674 -6.639 1.222 1.00 0.00 C ATOM 374 CD ARG A 28 -0.278 -7.431 2.125 1.00 0.00 C ATOM 375 NE ARG A 28 -0.728 -8.677 1.488 1.00 0.00 N ATOM 376 CZ ARG A 28 -1.807 -9.397 1.835 1.00 0.00 C ATOM 377 NH1 ARG A 28 -2.701 -8.942 2.725 1.00 0.00 N ATOM 378 NH2 ARG A 28 -1.990 -10.600 1.279 1.00 0.00 N ATOM 0 H ARG A 28 3.763 -8.473 -0.442 1.00 0.00 H new ATOM 0 HA ARG A 28 2.144 -6.156 -0.841 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.643 -8.382 0.384 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.500 -7.677 1.741 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.970 -5.721 1.730 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.147 -6.345 0.314 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.223 -7.664 3.065 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.143 -6.815 2.369 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.169 -9.027 0.710 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.570 -8.027 3.157 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.512 -9.511 2.970 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.315 -10.957 0.603 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.804 -11.160 1.531 1.00 0.00 H new ATOM 392 N ASN A 29 4.667 -5.899 1.302 1.00 0.00 N ATOM 393 CA ASN A 29 5.564 -4.931 1.922 1.00 0.00 C ATOM 394 C ASN A 29 6.205 -4.022 0.868 1.00 0.00 C ATOM 395 O ASN A 29 6.336 -2.823 1.101 1.00 0.00 O ATOM 396 CB ASN A 29 6.637 -5.642 2.759 1.00 0.00 C ATOM 397 CG ASN A 29 6.107 -6.066 4.128 1.00 0.00 C ATOM 398 OD1 ASN A 29 6.333 -5.378 5.120 1.00 0.00 O ATOM 399 ND2 ASN A 29 5.404 -7.197 4.196 1.00 0.00 N ATOM 0 H ASN A 29 4.921 -6.871 1.478 1.00 0.00 H new ATOM 0 HA ASN A 29 4.974 -4.303 2.590 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.994 -6.520 2.221 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.492 -4.979 2.891 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.035 -7.515 5.092 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.235 -7.744 3.352 1.00 0.00 H new ATOM 406 N ALA A 30 6.592 -4.576 -0.290 1.00 0.00 N ATOM 407 CA ALA A 30 7.140 -3.801 -1.396 1.00 0.00 C ATOM 408 C ALA A 30 6.121 -2.786 -1.923 1.00 0.00 C ATOM 409 O ALA A 30 6.495 -1.658 -2.235 1.00 0.00 O ATOM 410 CB ALA A 30 7.618 -4.731 -2.513 1.00 0.00 C ATOM 0 H ALA A 30 6.531 -5.576 -0.479 1.00 0.00 H new ATOM 0 HA ALA A 30 7.998 -3.240 -1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.025 -4.137 -3.332 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.392 -5.395 -2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.779 -5.324 -2.877 1.00 0.00 H new ATOM 416 N LYS A 31 4.842 -3.173 -2.013 1.00 0.00 N ATOM 417 CA LYS A 31 3.759 -2.282 -2.411 1.00 0.00 C ATOM 418 C LYS A 31 3.633 -1.125 -1.415 1.00 0.00 C ATOM 419 O LYS A 31 3.621 0.032 -1.832 1.00 0.00 O ATOM 420 CB LYS A 31 2.458 -3.087 -2.571 1.00 0.00 C ATOM 421 CG LYS A 31 1.211 -2.245 -2.873 1.00 0.00 C ATOM 422 CD LYS A 31 1.316 -1.348 -4.115 1.00 0.00 C ATOM 423 CE LYS A 31 1.679 -2.101 -5.397 1.00 0.00 C ATOM 424 NZ LYS A 31 0.727 -3.186 -5.693 1.00 0.00 N ATOM 0 H LYS A 31 4.533 -4.123 -1.808 1.00 0.00 H new ATOM 0 HA LYS A 31 3.978 -1.833 -3.380 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.593 -3.812 -3.374 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.283 -3.654 -1.656 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.361 -2.915 -2.999 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.997 -1.618 -2.008 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.365 -0.837 -4.263 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.066 -0.579 -3.933 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.702 -1.402 -6.233 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.682 -2.516 -5.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.002 -3.657 -6.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.735 -3.877 -4.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.230 -2.791 -5.794 1.00 0.00 H new ATOM 438 N ILE A 32 3.562 -1.423 -0.110 1.00 0.00 N ATOM 439 CA ILE A 32 3.513 -0.405 0.937 1.00 0.00 C ATOM 440 C ILE A 32 4.704 0.550 0.809 1.00 0.00 C ATOM 441 O ILE A 32 4.519 1.765 0.829 1.00 0.00 O ATOM 442 CB ILE A 32 3.450 -1.052 2.336 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.198 -1.925 2.546 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.545 0.006 3.446 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.863 -1.181 2.471 1.00 0.00 C ATOM 0 H ILE A 32 3.537 -2.379 0.245 1.00 0.00 H new ATOM 0 HA ILE A 32 2.601 0.178 0.811 1.00 0.00 H new ATOM 0 HB ILE A 32 4.315 -1.712 2.395 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.197 -2.716 1.796 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.272 -2.409 3.520 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.498 -0.482 4.419 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.488 0.544 3.356 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.716 0.708 3.352 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.045 -1.884 2.632 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.834 -0.408 3.239 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.758 -0.721 1.489 1.00 0.00 H new ATOM 457 N LYS A 33 5.920 0.010 0.668 1.00 0.00 N ATOM 458 CA LYS A 33 7.127 0.806 0.508 1.00 0.00 C ATOM 459 C LYS A 33 7.034 1.711 -0.723 1.00 0.00 C ATOM 460 O LYS A 33 7.370 2.887 -0.637 1.00 0.00 O ATOM 461 CB LYS A 33 8.359 -0.108 0.460 1.00 0.00 C ATOM 462 CG LYS A 33 9.636 0.711 0.239 1.00 0.00 C ATOM 463 CD LYS A 33 10.887 -0.138 0.487 1.00 0.00 C ATOM 464 CE LYS A 33 12.161 0.625 0.104 1.00 0.00 C ATOM 465 NZ LYS A 33 12.325 1.862 0.886 1.00 0.00 N ATOM 0 H LYS A 33 6.088 -0.996 0.663 1.00 0.00 H new ATOM 0 HA LYS A 33 7.231 1.463 1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.438 -0.669 1.391 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.246 -0.837 -0.342 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.652 1.098 -0.780 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.639 1.572 0.907 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.933 -0.424 1.538 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.824 -1.060 -0.091 1.00 0.00 H new ATOM 0 HE2 LYS A 33 13.028 -0.018 0.258 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.131 0.870 -0.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.247 2.291 0.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.566 2.530 0.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.279 1.640 1.901 1.00 0.00 H new ATOM 479 N SER A 34 6.577 1.174 -1.860 1.00 0.00 N ATOM 480 CA SER A 34 6.438 1.918 -3.105 1.00 0.00 C ATOM 481 C SER A 34 5.493 3.110 -2.930 1.00 0.00 C ATOM 482 O SER A 34 5.817 4.219 -3.349 1.00 0.00 O ATOM 483 CB SER A 34 5.961 0.974 -4.214 1.00 0.00 C ATOM 484 OG SER A 34 5.926 1.651 -5.450 1.00 0.00 O ATOM 0 H SER A 34 6.291 0.198 -1.936 1.00 0.00 H new ATOM 0 HA SER A 34 7.409 2.324 -3.391 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.628 0.114 -4.281 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.970 0.590 -3.973 1.00 0.00 H new ATOM 0 HG SER A 34 5.621 1.037 -6.151 1.00 0.00 H new ATOM 490 N ILE A 35 4.333 2.884 -2.301 1.00 0.00 N ATOM 491 CA ILE A 35 3.346 3.919 -2.014 1.00 0.00 C ATOM 492 C ILE A 35 3.961 4.991 -1.103 1.00 0.00 C ATOM 493 O ILE A 35 3.864 6.181 -1.391 1.00 0.00 O ATOM 494 CB ILE A 35 2.089 3.266 -1.405 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.380 2.378 -2.442 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.110 4.333 -0.899 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.501 1.320 -1.769 1.00 0.00 C ATOM 0 H ILE A 35 4.054 1.959 -1.974 1.00 0.00 H new ATOM 0 HA ILE A 35 3.042 4.423 -2.932 1.00 0.00 H new ATOM 0 HB ILE A 35 2.411 2.650 -0.565 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.767 2.999 -3.096 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.123 1.888 -3.072 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.231 3.848 -0.474 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.596 4.939 -0.134 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.806 4.971 -1.729 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.016 0.711 -2.532 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.119 0.683 -1.135 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.258 1.811 -1.160 1.00 0.00 H new ATOM 509 N ARG A 36 4.604 4.566 -0.011 1.00 0.00 N ATOM 510 CA ARG A 36 5.295 5.430 0.939 1.00 0.00 C ATOM 511 C ARG A 36 6.375 6.278 0.261 1.00 0.00 C ATOM 512 O ARG A 36 6.525 7.447 0.605 1.00 0.00 O ATOM 513 CB ARG A 36 5.866 4.543 2.052 1.00 0.00 C ATOM 514 CG ARG A 36 6.713 5.296 3.084 1.00 0.00 C ATOM 515 CD ARG A 36 7.098 4.359 4.234 1.00 0.00 C ATOM 516 NE ARG A 36 7.842 3.188 3.750 1.00 0.00 N ATOM 517 CZ ARG A 36 8.141 2.107 4.489 1.00 0.00 C ATOM 518 NH1 ARG A 36 7.790 2.039 5.781 1.00 0.00 N ATOM 519 NH2 ARG A 36 8.799 1.083 3.928 1.00 0.00 N ATOM 0 H ARG A 36 4.657 3.579 0.240 1.00 0.00 H new ATOM 0 HA ARG A 36 4.594 6.147 1.367 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.042 4.049 2.566 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.475 3.760 1.601 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.612 5.691 2.610 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.156 6.149 3.471 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.704 4.902 4.959 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.198 4.030 4.753 1.00 0.00 H new ATOM 0 HE ARG A 36 8.155 3.197 2.779 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.289 2.814 6.215 1.00 0.00 H new ATOM 0 HH12 ARG A 36 8.024 1.212 6.330 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.070 1.128 2.946 1.00 0.00 H new ATOM 0 HH22 ARG A 36 9.029 0.259 4.484 1.00 0.00 H new ATOM 533 N ASP A 37 7.117 5.708 -0.695 1.00 0.00 N ATOM 534 CA ASP A 37 8.139 6.428 -1.446 1.00 0.00 C ATOM 535 C ASP A 37 7.490 7.451 -2.382 1.00 0.00 C ATOM 536 O ASP A 37 7.937 8.594 -2.442 1.00 0.00 O ATOM 537 CB ASP A 37 9.019 5.446 -2.236 1.00 0.00 C ATOM 538 CG ASP A 37 9.797 4.463 -1.359 1.00 0.00 C ATOM 539 OD1 ASP A 37 9.971 4.754 -0.155 1.00 0.00 O ATOM 540 OD2 ASP A 37 10.213 3.424 -1.918 1.00 0.00 O ATOM 0 H ASP A 37 7.021 4.730 -0.967 1.00 0.00 H new ATOM 0 HA ASP A 37 8.776 6.964 -0.742 1.00 0.00 H new ATOM 0 HB2 ASP A 37 8.389 4.883 -2.924 1.00 0.00 H new ATOM 0 HB3 ASP A 37 9.725 6.014 -2.842 1.00 0.00 H new ATOM 545 N ASP A 38 6.441 7.037 -3.105 1.00 0.00 N ATOM 546 CA ASP A 38 5.697 7.875 -4.038 1.00 0.00 C ATOM 547 C ASP A 38 5.167 9.133 -3.345 1.00 0.00 C ATOM 548 O ASP A 38 5.385 10.241 -3.830 1.00 0.00 O ATOM 549 CB ASP A 38 4.557 7.057 -4.663 1.00 0.00 C ATOM 550 CG ASP A 38 3.684 7.904 -5.585 1.00 0.00 C ATOM 551 OD1 ASP A 38 4.156 8.198 -6.704 1.00 0.00 O ATOM 552 OD2 ASP A 38 2.560 8.244 -5.153 1.00 0.00 O ATOM 0 H ASP A 38 6.082 6.084 -3.051 1.00 0.00 H new ATOM 0 HA ASP A 38 6.367 8.206 -4.832 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.976 6.223 -5.226 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.941 6.630 -3.872 1.00 0.00 H new ATOM 557 N CYS A 39 4.479 8.957 -2.212 1.00 0.00 N ATOM 558 CA CYS A 39 3.948 10.057 -1.419 1.00 0.00 C ATOM 559 C CYS A 39 5.086 10.835 -0.758 1.00 0.00 C ATOM 560 O CYS A 39 5.110 12.063 -0.795 1.00 0.00 O ATOM 561 CB CYS A 39 3.004 9.516 -0.346 1.00 0.00 C ATOM 562 SG CYS A 39 1.642 8.504 -0.962 1.00 0.00 S ATOM 0 H CYS A 39 4.276 8.037 -1.821 1.00 0.00 H new ATOM 0 HA CYS A 39 3.399 10.729 -2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.585 8.924 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.589 10.358 0.208 1.00 0.00 H new