USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=10 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 1 VAL N :NH3+ 174:sc= -0.496 (180deg=-0.557) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.134 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 162:sc= 0.325 USER MOD Single : A 15 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0465) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.598 X(o=-0.6,f=-0.6) USER MOD Single : A 28 LYS NZ :NH3+ -165:sc= -0.148 (180deg=-0.486) USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0164) USER MOD Single : A 32 ASN : amide:sc= -2.95 K(o=-2.9,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -8.919 5.621 -8.416 1.00 1.00 N ATOM 2 CA VAL A 1 -7.896 4.920 -7.597 1.00 1.00 C ATOM 3 C VAL A 1 -8.457 4.529 -6.235 1.00 1.00 C ATOM 4 O VAL A 1 -9.185 5.299 -5.608 1.00 1.00 O ATOM 5 CB VAL A 1 -6.648 5.798 -7.390 1.00 1.00 C ATOM 6 CG1 VAL A 1 -5.934 6.033 -8.711 1.00 1.00 C ATOM 7 CG2 VAL A 1 -7.026 7.118 -6.737 1.00 1.00 C ATOM 0 H1 VAL A 1 -8.483 5.965 -9.295 1.00 1.00 H new ATOM 0 H2 VAL A 1 -9.690 4.962 -8.646 1.00 1.00 H new ATOM 0 H3 VAL A 1 -9.300 6.427 -7.880 1.00 1.00 H new ATOM 0 HA VAL A 1 -7.614 4.020 -8.144 1.00 1.00 H new ATOM 0 HB VAL A 1 -5.964 5.273 -6.724 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -5.055 6.655 -8.544 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -5.626 5.076 -9.133 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -6.608 6.536 -9.404 1.00 1.00 H new ATOM 0 HG21 VAL A 1 -6.131 7.725 -6.599 1.00 1.00 H new ATOM 0 HG22 VAL A 1 -7.731 7.651 -7.375 1.00 1.00 H new ATOM 0 HG23 VAL A 1 -7.487 6.926 -5.768 1.00 1.00 H new ATOM 19 N SER A 2 -8.113 3.329 -5.780 1.00 1.00 N ATOM 20 CA SER A 2 -8.582 2.837 -4.491 1.00 1.00 C ATOM 21 C SER A 2 -7.886 3.564 -3.345 1.00 1.00 C ATOM 22 O SER A 2 -6.660 3.547 -3.240 1.00 1.00 O ATOM 23 CB SER A 2 -8.338 1.330 -4.377 1.00 1.00 C ATOM 24 OG SER A 2 -8.616 0.675 -5.602 1.00 1.00 O ATOM 0 H SER A 2 -7.511 2.679 -6.285 1.00 1.00 H new ATOM 0 HA SER A 2 -9.652 3.031 -4.424 1.00 1.00 H new ATOM 0 HB2 SER A 2 -7.303 1.147 -4.090 1.00 1.00 H new ATOM 0 HB3 SER A 2 -8.966 0.915 -3.588 1.00 1.00 H new ATOM 0 HG SER A 2 -8.451 -0.286 -5.504 1.00 1.00 H new ATOM 30 N CYS A 3 -8.677 4.200 -2.487 1.00 1.00 N ATOM 31 CA CYS A 3 -8.137 4.934 -1.348 1.00 1.00 C ATOM 32 C CYS A 3 -7.197 6.041 -1.815 1.00 1.00 C ATOM 33 O CYS A 3 -6.780 6.067 -2.973 1.00 1.00 O ATOM 34 CB CYS A 3 -7.398 3.986 -0.397 1.00 1.00 C ATOM 35 SG CYS A 3 -8.125 2.318 -0.289 1.00 1.00 S ATOM 0 H CYS A 3 -9.694 4.222 -2.559 1.00 1.00 H new ATOM 0 HA CYS A 3 -8.971 5.388 -0.813 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.362 3.898 -0.723 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.382 4.428 0.599 1.00 1.00 H new ATOM 40 N THR A 4 -6.867 6.952 -0.907 1.00 1.00 N ATOM 41 CA THR A 4 -5.976 8.061 -1.226 1.00 1.00 C ATOM 42 C THR A 4 -4.856 8.170 -0.200 1.00 1.00 C ATOM 43 O THR A 4 -4.430 9.269 0.157 1.00 1.00 O ATOM 44 CB THR A 4 -6.761 9.373 -1.283 1.00 1.00 C ATOM 45 OG1 THR A 4 -7.424 9.614 -0.054 1.00 1.00 O ATOM 46 CG2 THR A 4 -7.803 9.399 -2.380 1.00 1.00 C ATOM 0 H THR A 4 -7.203 6.945 0.056 1.00 1.00 H new ATOM 0 HA THR A 4 -5.532 7.869 -2.203 1.00 1.00 H new ATOM 0 HB THR A 4 -6.020 10.145 -1.490 1.00 1.00 H new ATOM 0 HG1 THR A 4 -7.919 10.458 -0.109 1.00 1.00 H new ATOM 0 HG21 THR A 4 -8.323 10.357 -2.365 1.00 1.00 H new ATOM 0 HG22 THR A 4 -7.317 9.265 -3.347 1.00 1.00 H new ATOM 0 HG23 THR A 4 -8.520 8.594 -2.220 1.00 1.00 H new ATOM 54 N GLY A 5 -4.382 7.022 0.273 1.00 1.00 N ATOM 55 CA GLY A 5 -3.316 7.010 1.255 1.00 1.00 C ATOM 56 C GLY A 5 -3.758 7.560 2.596 1.00 1.00 C ATOM 57 O GLY A 5 -2.967 8.170 3.316 1.00 1.00 O ATOM 0 H GLY A 5 -4.718 6.100 -0.007 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -2.957 5.989 1.385 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -2.477 7.598 0.883 1.00 1.00 H new ATOM 61 N SER A 6 -5.025 7.345 2.932 1.00 1.00 N ATOM 62 CA SER A 6 -5.572 7.823 4.196 1.00 1.00 C ATOM 63 C SER A 6 -4.806 7.235 5.376 1.00 1.00 C ATOM 64 O SER A 6 -3.996 6.325 5.208 1.00 1.00 O ATOM 65 CB SER A 6 -7.058 7.469 4.304 1.00 1.00 C ATOM 66 OG SER A 6 -7.558 6.975 3.073 1.00 1.00 O ATOM 0 H SER A 6 -5.692 6.843 2.347 1.00 1.00 H new ATOM 0 HA SER A 6 -5.465 8.907 4.222 1.00 1.00 H new ATOM 0 HB2 SER A 6 -7.201 6.721 5.084 1.00 1.00 H new ATOM 0 HB3 SER A 6 -7.624 8.352 4.602 1.00 1.00 H new ATOM 0 HG SER A 6 -8.508 6.755 3.170 1.00 1.00 H new ATOM 72 N LYS A 7 -5.063 7.776 6.566 1.00 1.00 N ATOM 73 CA LYS A 7 -4.403 7.332 7.795 1.00 1.00 C ATOM 74 C LYS A 7 -2.912 7.111 7.571 1.00 1.00 C ATOM 75 O LYS A 7 -2.298 6.252 8.202 1.00 1.00 O ATOM 76 CB LYS A 7 -5.060 6.059 8.345 1.00 1.00 C ATOM 77 CG LYS A 7 -4.981 4.858 7.417 1.00 1.00 C ATOM 78 CD LYS A 7 -6.267 4.683 6.624 1.00 1.00 C ATOM 79 CE LYS A 7 -5.989 4.312 5.176 1.00 1.00 C ATOM 80 NZ LYS A 7 -7.033 3.404 4.625 1.00 1.00 N ATOM 0 H LYS A 7 -5.733 8.533 6.706 1.00 1.00 H new ATOM 0 HA LYS A 7 -4.520 8.123 8.535 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -4.587 5.802 9.293 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -6.108 6.269 8.558 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -4.143 4.981 6.731 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -4.786 3.958 8.000 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -6.878 3.908 7.087 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -6.844 5.607 6.659 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -5.940 5.218 4.572 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -5.014 3.829 5.106 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -6.807 3.175 3.636 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -7.062 2.528 5.185 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -7.960 3.874 4.668 1.00 1.00 H new ATOM 94 N ASP A 8 -2.347 7.895 6.655 1.00 1.00 N ATOM 95 CA ASP A 8 -0.929 7.811 6.318 1.00 1.00 C ATOM 96 C ASP A 8 -0.525 6.375 6.046 1.00 1.00 C ATOM 97 O ASP A 8 0.421 5.849 6.630 1.00 1.00 O ATOM 98 CB ASP A 8 -0.063 8.407 7.424 1.00 1.00 C ATOM 99 CG ASP A 8 -0.139 7.633 8.726 1.00 1.00 C ATOM 100 OD1 ASP A 8 -1.041 7.927 9.539 1.00 1.00 O ATOM 101 OD2 ASP A 8 0.702 6.734 8.932 1.00 1.00 O ATOM 0 H ASP A 8 -2.858 8.603 6.128 1.00 1.00 H new ATOM 0 HA ASP A 8 -0.769 8.394 5.411 1.00 1.00 H new ATOM 0 HB2 ASP A 8 0.973 8.439 7.088 1.00 1.00 H new ATOM 0 HB3 ASP A 8 -0.372 9.437 7.603 1.00 1.00 H new ATOM 106 N CYS A 9 -1.267 5.756 5.152 1.00 1.00 N ATOM 107 CA CYS A 9 -1.023 4.370 4.772 1.00 1.00 C ATOM 108 C CYS A 9 -0.121 4.275 3.551 1.00 1.00 C ATOM 109 O CYS A 9 1.023 3.832 3.641 1.00 1.00 O ATOM 110 CB CYS A 9 -2.334 3.657 4.491 1.00 1.00 C ATOM 111 SG CYS A 9 -2.306 1.870 4.850 1.00 1.00 S ATOM 0 H CYS A 9 -2.052 6.191 4.668 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.519 3.888 5.609 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.122 4.123 5.083 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.596 3.801 3.443 1.00 1.00 H new ATOM 116 N TYR A 10 -0.652 4.687 2.409 1.00 1.00 N ATOM 117 CA TYR A 10 0.094 4.646 1.157 1.00 1.00 C ATOM 118 C TYR A 10 1.447 5.343 1.284 1.00 1.00 C ATOM 119 O TYR A 10 2.350 5.099 0.489 1.00 1.00 O ATOM 120 CB TYR A 10 -0.718 5.297 0.034 1.00 1.00 C ATOM 121 CG TYR A 10 -1.855 4.441 -0.485 1.00 1.00 C ATOM 122 CD1 TYR A 10 -2.327 3.352 0.241 1.00 1.00 C ATOM 123 CD2 TYR A 10 -2.456 4.723 -1.705 1.00 1.00 C ATOM 124 CE1 TYR A 10 -3.363 2.571 -0.235 1.00 1.00 C ATOM 125 CE2 TYR A 10 -3.494 3.946 -2.187 1.00 1.00 C ATOM 126 CZ TYR A 10 -3.943 2.873 -1.448 1.00 1.00 C ATOM 127 OH TYR A 10 -4.975 2.098 -1.925 1.00 1.00 O ATOM 0 H TYR A 10 -1.599 5.055 2.322 1.00 1.00 H new ATOM 0 HA TYR A 10 0.274 3.598 0.917 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -1.125 6.242 0.395 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.049 5.533 -0.793 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -1.876 3.113 1.193 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -2.107 5.563 -2.287 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -3.716 1.728 0.341 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -3.950 4.179 -3.138 1.00 1.00 H new ATOM 0 HH TYR A 10 -5.457 2.588 -2.623 1.00 1.00 H new ATOM 137 N ALA A 11 1.581 6.218 2.278 1.00 1.00 N ATOM 138 CA ALA A 11 2.830 6.944 2.481 1.00 1.00 C ATOM 139 C ALA A 11 3.941 6.030 2.992 1.00 1.00 C ATOM 140 O ALA A 11 4.910 5.769 2.281 1.00 1.00 O ATOM 141 CB ALA A 11 2.619 8.120 3.425 1.00 1.00 C ATOM 0 H ALA A 11 0.846 6.440 2.950 1.00 1.00 H new ATOM 0 HA ALA A 11 3.147 7.329 1.512 1.00 1.00 H new ATOM 0 HB1 ALA A 11 3.562 8.649 3.564 1.00 1.00 H new ATOM 0 HB2 ALA A 11 1.881 8.800 3.000 1.00 1.00 H new ATOM 0 HB3 ALA A 11 2.263 7.754 4.388 1.00 1.00 H new ATOM 147 N PRO A 12 3.817 5.520 4.232 1.00 1.00 N ATOM 148 CA PRO A 12 4.822 4.626 4.816 1.00 1.00 C ATOM 149 C PRO A 12 5.129 3.453 3.895 1.00 1.00 C ATOM 150 O PRO A 12 6.206 2.859 3.959 1.00 1.00 O ATOM 151 CB PRO A 12 4.173 4.137 6.120 1.00 1.00 C ATOM 152 CG PRO A 12 2.737 4.537 6.029 1.00 1.00 C ATOM 153 CD PRO A 12 2.700 5.755 5.154 1.00 1.00 C ATOM 0 HA PRO A 12 5.775 5.130 4.978 1.00 1.00 H new ATOM 0 HB2 PRO A 12 4.273 3.057 6.226 1.00 1.00 H new ATOM 0 HB3 PRO A 12 4.651 4.589 6.989 1.00 1.00 H new ATOM 0 HG2 PRO A 12 2.135 3.734 5.605 1.00 1.00 H new ATOM 0 HG3 PRO A 12 2.329 4.754 7.016 1.00 1.00 H new ATOM 0 HD2 PRO A 12 1.751 5.846 4.626 1.00 1.00 H new ATOM 0 HD3 PRO A 12 2.834 6.671 5.729 1.00 1.00 H new ATOM 161 N CYS A 13 4.171 3.133 3.033 1.00 1.00 N ATOM 162 CA CYS A 13 4.322 2.041 2.085 1.00 1.00 C ATOM 163 C CYS A 13 5.063 2.500 0.847 1.00 1.00 C ATOM 164 O CYS A 13 6.072 1.913 0.466 1.00 1.00 O ATOM 165 CB CYS A 13 2.958 1.505 1.693 1.00 1.00 C ATOM 166 SG CYS A 13 2.857 -0.309 1.554 1.00 1.00 S ATOM 0 H CYS A 13 3.276 3.619 2.973 1.00 1.00 H new ATOM 0 HA CYS A 13 4.901 1.251 2.563 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.227 1.840 2.429 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.672 1.944 0.737 1.00 1.00 H new ATOM 171 N ARG A 14 4.558 3.553 0.217 1.00 1.00 N ATOM 172 CA ARG A 14 5.180 4.079 -0.984 1.00 1.00 C ATOM 173 C ARG A 14 6.670 4.263 -0.763 1.00 1.00 C ATOM 174 O ARG A 14 7.479 3.965 -1.642 1.00 1.00 O ATOM 175 CB ARG A 14 4.507 5.398 -1.402 1.00 1.00 C ATOM 176 CG ARG A 14 5.415 6.374 -2.143 1.00 1.00 C ATOM 177 CD ARG A 14 5.917 7.480 -1.227 1.00 1.00 C ATOM 178 NE ARG A 14 7.351 7.372 -0.971 1.00 1.00 N ATOM 179 CZ ARG A 14 8.284 7.510 -1.910 1.00 1.00 C ATOM 180 NH1 ARG A 14 7.939 7.762 -3.167 1.00 1.00 N ATOM 181 NH2 ARG A 14 9.567 7.396 -1.592 1.00 1.00 N ATOM 0 H ARG A 14 3.723 4.055 0.519 1.00 1.00 H new ATOM 0 HA ARG A 14 5.046 3.365 -1.797 1.00 1.00 H new ATOM 0 HB2 ARG A 14 3.651 5.167 -2.036 1.00 1.00 H new ATOM 0 HB3 ARG A 14 4.120 5.890 -0.510 1.00 1.00 H new ATOM 0 HG2 ARG A 14 6.264 5.835 -2.562 1.00 1.00 H new ATOM 0 HG3 ARG A 14 4.872 6.813 -2.980 1.00 1.00 H new ATOM 0 HD2 ARG A 14 5.701 8.449 -1.677 1.00 1.00 H new ATOM 0 HD3 ARG A 14 5.376 7.441 -0.281 1.00 1.00 H new ATOM 0 HE ARG A 14 7.655 7.180 -0.017 1.00 1.00 H new ATOM 0 HH11 ARG A 14 6.954 7.851 -3.418 1.00 1.00 H new ATOM 0 HH12 ARG A 14 8.659 7.867 -3.882 1.00 1.00 H new ATOM 0 HH21 ARG A 14 9.838 7.203 -0.628 1.00 1.00 H new ATOM 0 HH22 ARG A 14 10.282 7.502 -2.312 1.00 1.00 H new ATOM 195 N LYS A 15 7.031 4.720 0.427 1.00 1.00 N ATOM 196 CA LYS A 15 8.431 4.899 0.761 1.00 1.00 C ATOM 197 C LYS A 15 9.154 3.572 0.577 1.00 1.00 C ATOM 198 O LYS A 15 10.233 3.512 -0.013 1.00 1.00 O ATOM 199 CB LYS A 15 8.583 5.395 2.200 1.00 1.00 C ATOM 200 CG LYS A 15 9.461 6.629 2.328 1.00 1.00 C ATOM 201 CD LYS A 15 8.974 7.546 3.440 1.00 1.00 C ATOM 202 CE LYS A 15 9.742 7.312 4.730 1.00 1.00 C ATOM 203 NZ LYS A 15 9.379 6.015 5.366 1.00 1.00 N ATOM 0 H LYS A 15 6.378 4.971 1.170 1.00 1.00 H new ATOM 0 HA LYS A 15 8.868 5.649 0.102 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.596 5.618 2.605 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.004 4.595 2.809 1.00 1.00 H new ATOM 0 HG2 LYS A 15 10.489 6.326 2.528 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.467 7.172 1.383 1.00 1.00 H new ATOM 0 HD2 LYS A 15 9.087 8.585 3.132 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.911 7.378 3.612 1.00 1.00 H new ATOM 0 HE2 LYS A 15 10.812 7.328 4.523 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.540 8.126 5.426 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 9.847 5.939 6.292 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 8.348 5.968 5.494 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 9.688 5.231 4.757 1.00 1.00 H new ATOM 217 N GLN A 16 8.532 2.505 1.075 1.00 1.00 N ATOM 218 CA GLN A 16 9.094 1.171 0.953 1.00 1.00 C ATOM 219 C GLN A 16 9.019 0.665 -0.487 1.00 1.00 C ATOM 220 O GLN A 16 10.043 0.433 -1.132 1.00 1.00 O ATOM 221 CB GLN A 16 8.362 0.202 1.882 1.00 1.00 C ATOM 222 CG GLN A 16 8.850 0.254 3.321 1.00 1.00 C ATOM 223 CD GLN A 16 8.944 -1.121 3.953 1.00 1.00 C ATOM 224 OE1 GLN A 16 7.978 -1.619 4.531 1.00 1.00 O ATOM 225 NE2 GLN A 16 10.113 -1.741 3.848 1.00 1.00 N ATOM 0 H GLN A 16 7.639 2.543 1.566 1.00 1.00 H new ATOM 0 HA GLN A 16 10.144 1.224 1.241 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.296 0.426 1.860 1.00 1.00 H new ATOM 0 HB3 GLN A 16 8.482 -0.813 1.503 1.00 1.00 H new ATOM 0 HG2 GLN A 16 9.829 0.732 3.352 1.00 1.00 H new ATOM 0 HG3 GLN A 16 8.173 0.875 3.908 1.00 1.00 H new ATOM 0 HE21 GLN A 16 10.887 -1.291 3.360 1.00 1.00 H new ATOM 0 HE22 GLN A 16 10.237 -2.668 4.255 1.00 1.00 H new ATOM 234 N THR A 17 7.793 0.474 -0.973 1.00 1.00 N ATOM 235 CA THR A 17 7.557 -0.029 -2.318 1.00 1.00 C ATOM 236 C THR A 17 7.889 0.997 -3.395 1.00 1.00 C ATOM 237 O THR A 17 8.726 0.759 -4.266 1.00 1.00 O ATOM 238 CB THR A 17 6.100 -0.478 -2.447 1.00 1.00 C ATOM 239 OG1 THR A 17 5.376 -0.188 -1.262 1.00 1.00 O ATOM 240 CG2 THR A 17 5.954 -1.959 -2.718 1.00 1.00 C ATOM 0 H THR A 17 6.941 0.664 -0.445 1.00 1.00 H new ATOM 0 HA THR A 17 8.225 -0.876 -2.474 1.00 1.00 H new ATOM 0 HB THR A 17 5.703 0.075 -3.298 1.00 1.00 H new ATOM 0 HG1 THR A 17 4.447 -0.482 -1.366 1.00 1.00 H new ATOM 0 HG21 THR A 17 4.897 -2.212 -2.798 1.00 1.00 H new ATOM 0 HG22 THR A 17 6.459 -2.210 -3.651 1.00 1.00 H new ATOM 0 HG23 THR A 17 6.401 -2.524 -1.900 1.00 1.00 H new ATOM 248 N GLY A 18 7.195 2.122 -3.342 1.00 1.00 N ATOM 249 CA GLY A 18 7.369 3.164 -4.308 1.00 1.00 C ATOM 250 C GLY A 18 6.044 3.753 -4.723 1.00 1.00 C ATOM 251 O GLY A 18 5.356 4.372 -3.914 1.00 1.00 O ATOM 0 H GLY A 18 6.499 2.327 -2.625 1.00 1.00 H new ATOM 0 HA2 GLY A 18 8.003 3.947 -3.892 1.00 1.00 H new ATOM 0 HA3 GLY A 18 7.884 2.769 -5.184 1.00 1.00 H new ATOM 255 N CYS A 19 5.688 3.545 -5.985 1.00 1.00 N ATOM 256 CA CYS A 19 4.433 4.030 -6.544 1.00 1.00 C ATOM 257 C CYS A 19 3.336 4.202 -5.484 1.00 1.00 C ATOM 258 O CYS A 19 3.268 3.442 -4.518 1.00 1.00 O ATOM 259 CB CYS A 19 3.946 3.128 -7.651 1.00 1.00 C ATOM 260 SG CYS A 19 4.334 1.345 -7.484 1.00 1.00 S ATOM 0 H CYS A 19 6.265 3.033 -6.652 1.00 1.00 H new ATOM 0 HA CYS A 19 4.645 5.017 -6.955 1.00 1.00 H new ATOM 0 HB2 CYS A 19 2.864 3.236 -7.728 1.00 1.00 H new ATOM 0 HB3 CYS A 19 4.369 3.483 -8.591 1.00 1.00 H new ATOM 265 N PRO A 20 2.476 5.225 -5.644 1.00 1.00 N ATOM 266 CA PRO A 20 1.400 5.520 -4.686 1.00 1.00 C ATOM 267 C PRO A 20 0.191 4.586 -4.778 1.00 1.00 C ATOM 268 O PRO A 20 -0.820 4.821 -4.116 1.00 1.00 O ATOM 269 CB PRO A 20 0.992 6.944 -5.060 1.00 1.00 C ATOM 270 CG PRO A 20 1.285 7.046 -6.516 1.00 1.00 C ATOM 271 CD PRO A 20 2.502 6.195 -6.758 1.00 1.00 C ATOM 0 HA PRO A 20 1.748 5.390 -3.661 1.00 1.00 H new ATOM 0 HB2 PRO A 20 -0.064 7.121 -4.854 1.00 1.00 H new ATOM 0 HB3 PRO A 20 1.556 7.681 -4.489 1.00 1.00 H new ATOM 0 HG2 PRO A 20 0.440 6.695 -7.109 1.00 1.00 H new ATOM 0 HG3 PRO A 20 1.469 8.081 -6.805 1.00 1.00 H new ATOM 0 HD2 PRO A 20 2.456 5.695 -7.726 1.00 1.00 H new ATOM 0 HD3 PRO A 20 3.415 6.790 -6.750 1.00 1.00 H new ATOM 279 N TYR A 21 0.278 3.534 -5.587 1.00 1.00 N ATOM 280 CA TYR A 21 -0.818 2.606 -5.731 1.00 1.00 C ATOM 281 C TYR A 21 -1.011 1.787 -4.458 1.00 1.00 C ATOM 282 O TYR A 21 -0.137 1.749 -3.592 1.00 1.00 O ATOM 283 CB TYR A 21 -0.564 1.677 -6.911 1.00 1.00 C ATOM 284 CG TYR A 21 0.324 2.245 -8.003 1.00 1.00 C ATOM 285 CD1 TYR A 21 0.215 3.573 -8.397 1.00 1.00 C ATOM 286 CD2 TYR A 21 1.262 1.445 -8.646 1.00 1.00 C ATOM 287 CE1 TYR A 21 1.016 4.088 -9.400 1.00 1.00 C ATOM 288 CE2 TYR A 21 2.067 1.953 -9.648 1.00 1.00 C ATOM 289 CZ TYR A 21 1.939 3.275 -10.021 1.00 1.00 C ATOM 290 OH TYR A 21 2.739 3.784 -11.018 1.00 1.00 O ATOM 0 H TYR A 21 1.099 3.311 -6.149 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.727 3.179 -5.912 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -0.111 0.758 -6.538 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.523 1.404 -7.351 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -0.507 4.213 -7.912 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.363 0.409 -8.358 1.00 1.00 H new ATOM 0 HE1 TYR A 21 0.919 5.122 -9.695 1.00 1.00 H new ATOM 0 HE2 TYR A 21 2.792 1.319 -10.136 1.00 1.00 H new ATOM 0 HH TYR A 21 3.335 3.081 -11.350 1.00 1.00 H new ATOM 300 N GLY A 22 -2.165 1.134 -4.353 1.00 1.00 N ATOM 301 CA GLY A 22 -2.457 0.321 -3.183 1.00 1.00 C ATOM 302 C GLY A 22 -3.682 -0.557 -3.363 1.00 1.00 C ATOM 303 O GLY A 22 -4.608 -0.195 -4.090 1.00 1.00 O ATOM 0 H GLY A 22 -2.903 1.153 -5.056 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -1.595 -0.308 -2.960 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -2.607 0.973 -2.322 1.00 1.00 H new ATOM 307 N LYS A 23 -3.702 -1.710 -2.687 1.00 1.00 N ATOM 308 CA LYS A 23 -4.841 -2.617 -2.776 1.00 1.00 C ATOM 309 C LYS A 23 -5.798 -2.380 -1.611 1.00 1.00 C ATOM 310 O LYS A 23 -6.738 -3.146 -1.395 1.00 1.00 O ATOM 311 CB LYS A 23 -4.373 -4.074 -2.787 1.00 1.00 C ATOM 312 CG LYS A 23 -5.275 -4.997 -3.588 1.00 1.00 C ATOM 313 CD LYS A 23 -5.170 -4.723 -5.080 1.00 1.00 C ATOM 314 CE LYS A 23 -6.285 -5.410 -5.852 1.00 1.00 C ATOM 315 NZ LYS A 23 -5.885 -5.714 -7.254 1.00 1.00 N ATOM 0 H LYS A 23 -2.949 -2.031 -2.079 1.00 1.00 H new ATOM 0 HA LYS A 23 -5.366 -2.417 -3.710 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -3.364 -4.120 -3.197 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -4.316 -4.436 -1.761 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -5.006 -6.034 -3.388 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -6.308 -4.868 -3.265 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.212 -3.648 -5.258 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.204 -5.070 -5.448 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.561 -6.334 -5.345 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -7.169 -4.773 -5.857 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -6.673 -6.182 -7.746 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.646 -4.830 -7.746 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.057 -6.343 -7.250 1.00 1.00 H new ATOM 329 N CYS A 24 -5.544 -1.306 -0.864 1.00 1.00 N ATOM 330 CA CYS A 24 -6.362 -0.941 0.284 1.00 1.00 C ATOM 331 C CYS A 24 -7.851 -1.001 -0.060 1.00 1.00 C ATOM 332 O CYS A 24 -8.302 -0.400 -1.034 1.00 1.00 O ATOM 333 CB CYS A 24 -5.951 0.461 0.768 1.00 1.00 C ATOM 334 SG CYS A 24 -7.307 1.519 1.390 1.00 1.00 S ATOM 0 H CYS A 24 -4.767 -0.669 -1.040 1.00 1.00 H new ATOM 0 HA CYS A 24 -6.195 -1.657 1.089 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.211 0.348 1.560 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -5.460 0.979 -0.056 1.00 1.00 H new ATOM 339 N MET A 25 -8.601 -1.735 0.750 1.00 1.00 N ATOM 340 CA MET A 25 -10.037 -1.879 0.551 1.00 1.00 C ATOM 341 C MET A 25 -10.792 -1.054 1.581 1.00 1.00 C ATOM 342 O MET A 25 -10.345 -0.899 2.716 1.00 1.00 O ATOM 343 CB MET A 25 -10.447 -3.349 0.653 1.00 1.00 C ATOM 344 CG MET A 25 -11.642 -3.709 -0.215 1.00 1.00 C ATOM 345 SD MET A 25 -11.175 -4.109 -1.909 1.00 1.00 S ATOM 346 CE MET A 25 -12.786 -4.273 -2.675 1.00 1.00 C ATOM 0 H MET A 25 -8.236 -2.243 1.556 1.00 1.00 H new ATOM 0 HA MET A 25 -10.287 -1.517 -0.446 1.00 1.00 H new ATOM 0 HB2 MET A 25 -9.601 -3.974 0.369 1.00 1.00 H new ATOM 0 HB3 MET A 25 -10.680 -3.581 1.692 1.00 1.00 H new ATOM 0 HG2 MET A 25 -12.162 -4.560 0.225 1.00 1.00 H new ATOM 0 HG3 MET A 25 -12.344 -2.875 -0.223 1.00 1.00 H new ATOM 0 HE1 MET A 25 -12.664 -4.520 -3.730 1.00 1.00 H new ATOM 0 HE2 MET A 25 -13.346 -5.066 -2.179 1.00 1.00 H new ATOM 0 HE3 MET A 25 -13.330 -3.333 -2.584 1.00 1.00 H new ATOM 356 N ASN A 26 -11.935 -0.517 1.173 1.00 1.00 N ATOM 357 CA ASN A 26 -12.752 0.310 2.066 1.00 1.00 C ATOM 358 C ASN A 26 -12.865 -0.327 3.449 1.00 1.00 C ATOM 359 O ASN A 26 -13.365 -1.443 3.595 1.00 1.00 O ATOM 360 CB ASN A 26 -14.159 0.539 1.501 1.00 1.00 C ATOM 361 CG ASN A 26 -14.234 0.411 -0.009 1.00 1.00 C ATOM 362 OD1 ASN A 26 -13.762 1.280 -0.742 1.00 1.00 O ATOM 363 ND2 ASN A 26 -14.828 -0.679 -0.482 1.00 1.00 N ATOM 0 H ASN A 26 -12.320 -0.636 0.236 1.00 1.00 H new ATOM 0 HA ASN A 26 -12.249 1.273 2.149 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -14.844 -0.178 1.953 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -14.501 1.533 1.791 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -14.907 -0.821 -1.489 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -15.206 -1.374 0.162 1.00 1.00 H new ATOM 370 N ARG A 27 -12.391 0.396 4.456 1.00 1.00 N ATOM 371 CA ARG A 27 -12.424 -0.077 5.838 1.00 1.00 C ATOM 372 C ARG A 27 -11.329 -1.107 6.087 1.00 1.00 C ATOM 373 O ARG A 27 -11.483 -2.004 6.915 1.00 1.00 O ATOM 374 CB ARG A 27 -13.794 -0.672 6.177 1.00 1.00 C ATOM 375 CG ARG A 27 -14.328 -0.228 7.530 1.00 1.00 C ATOM 376 CD ARG A 27 -15.794 0.165 7.450 1.00 1.00 C ATOM 377 NE ARG A 27 -16.443 0.126 8.758 1.00 1.00 N ATOM 378 CZ ARG A 27 -16.719 -0.997 9.417 1.00 1.00 C ATOM 379 NH1 ARG A 27 -16.403 -2.176 8.893 1.00 1.00 N ATOM 380 NH2 ARG A 27 -17.311 -0.942 10.601 1.00 1.00 N ATOM 0 H ARG A 27 -11.975 1.320 4.341 1.00 1.00 H new ATOM 0 HA ARG A 27 -12.247 0.780 6.487 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -14.507 -0.388 5.403 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -13.723 -1.760 6.162 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -14.206 -1.035 8.253 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -13.743 0.617 7.893 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -15.878 1.169 7.033 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -16.313 -0.508 6.767 1.00 1.00 H new ATOM 0 HE ARG A 27 -16.700 1.012 9.192 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -15.947 -2.223 7.982 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -16.616 -3.034 9.402 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -17.555 -0.039 11.008 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -17.522 -1.803 11.106 1.00 1.00 H new ATOM 394 N LYS A 28 -10.220 -0.971 5.364 1.00 1.00 N ATOM 395 CA LYS A 28 -9.092 -1.892 5.509 1.00 1.00 C ATOM 396 C LYS A 28 -8.018 -1.626 4.457 1.00 1.00 C ATOM 397 O LYS A 28 -8.201 -1.927 3.281 1.00 1.00 O ATOM 398 CB LYS A 28 -9.571 -3.343 5.406 1.00 1.00 C ATOM 399 CG LYS A 28 -9.662 -4.049 6.749 1.00 1.00 C ATOM 400 CD LYS A 28 -8.424 -4.888 7.024 1.00 1.00 C ATOM 401 CE LYS A 28 -8.519 -5.599 8.365 1.00 1.00 C ATOM 402 NZ LYS A 28 -8.948 -4.678 9.453 1.00 1.00 N ATOM 0 H LYS A 28 -10.077 -0.234 4.673 1.00 1.00 H new ATOM 0 HA LYS A 28 -8.655 -1.726 6.494 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.551 -3.361 4.928 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -8.891 -3.897 4.759 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -9.786 -3.311 7.541 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -10.546 -4.687 6.767 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -8.298 -5.623 6.229 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -7.540 -4.250 7.011 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -9.226 -6.425 8.289 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -7.550 -6.031 8.616 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -8.759 -5.119 10.376 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -8.419 -3.786 9.381 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -9.966 -4.485 9.363 1.00 1.00 H new ATOM 416 N CYS A 29 -6.892 -1.067 4.892 1.00 1.00 N ATOM 417 CA CYS A 29 -5.784 -0.766 3.994 1.00 1.00 C ATOM 418 C CYS A 29 -5.109 -2.040 3.506 1.00 1.00 C ATOM 419 O CYS A 29 -5.307 -3.115 4.071 1.00 1.00 O ATOM 420 CB CYS A 29 -4.769 0.116 4.700 1.00 1.00 C ATOM 421 SG CYS A 29 -3.704 1.098 3.596 1.00 1.00 S ATOM 0 H CYS A 29 -6.724 -0.813 5.865 1.00 1.00 H new ATOM 0 HA CYS A 29 -6.184 -0.239 3.128 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -5.301 0.795 5.366 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -4.136 -0.513 5.326 1.00 1.00 H new ATOM 426 N LYS A 30 -4.305 -1.911 2.454 1.00 1.00 N ATOM 427 CA LYS A 30 -3.594 -3.052 1.892 1.00 1.00 C ATOM 428 C LYS A 30 -2.903 -2.687 0.586 1.00 1.00 C ATOM 429 O LYS A 30 -3.433 -2.919 -0.494 1.00 1.00 O ATOM 430 CB LYS A 30 -4.550 -4.229 1.668 1.00 1.00 C ATOM 431 CG LYS A 30 -4.419 -5.326 2.713 1.00 1.00 C ATOM 432 CD LYS A 30 -5.762 -5.969 3.017 1.00 1.00 C ATOM 433 CE LYS A 30 -5.943 -7.270 2.253 1.00 1.00 C ATOM 434 NZ LYS A 30 -6.133 -7.035 0.794 1.00 1.00 N ATOM 0 H LYS A 30 -4.131 -1.028 1.975 1.00 1.00 H new ATOM 0 HA LYS A 30 -2.830 -3.348 2.611 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -5.575 -3.859 1.668 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -4.365 -4.654 0.682 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.722 -6.086 2.359 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.998 -4.910 3.628 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -5.841 -6.160 4.087 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -6.564 -5.279 2.757 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -5.072 -7.906 2.408 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -6.805 -7.807 2.650 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -6.304 -7.942 0.316 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -6.949 -6.407 0.647 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -5.279 -6.591 0.400 1.00 1.00 H new ATOM 448 N CYS A 31 -1.708 -2.125 0.713 1.00 1.00 N ATOM 449 CA CYS A 31 -0.882 -1.720 -0.437 1.00 1.00 C ATOM 450 C CYS A 31 -1.005 -2.688 -1.604 1.00 1.00 C ATOM 451 O CYS A 31 -1.531 -3.788 -1.479 1.00 1.00 O ATOM 452 CB CYS A 31 0.588 -1.608 -0.014 1.00 1.00 C ATOM 453 SG CYS A 31 0.858 -0.672 1.529 1.00 1.00 S ATOM 0 H CYS A 31 -1.275 -1.933 1.616 1.00 1.00 H new ATOM 0 HA CYS A 31 -1.249 -0.750 -0.772 1.00 1.00 H new ATOM 0 HB2 CYS A 31 0.996 -2.611 0.108 1.00 1.00 H new ATOM 0 HB3 CYS A 31 1.149 -1.131 -0.817 1.00 1.00 H new ATOM 458 N ASN A 32 -0.555 -2.230 -2.750 1.00 1.00 N ATOM 459 CA ASN A 32 -0.613 -2.995 -3.976 1.00 1.00 C ATOM 460 C ASN A 32 0.755 -3.523 -4.361 1.00 1.00 C ATOM 461 O ASN A 32 1.751 -3.269 -3.685 1.00 1.00 O ATOM 462 CB ASN A 32 -1.112 -2.083 -5.065 1.00 1.00 C ATOM 463 CG ASN A 32 -1.899 -2.805 -6.140 1.00 1.00 C ATOM 464 OD1 ASN A 32 -3.026 -3.244 -5.911 1.00 1.00 O ATOM 465 ND2 ASN A 32 -1.307 -2.933 -7.322 1.00 1.00 N ATOM 0 H ASN A 32 -0.134 -1.307 -2.859 1.00 1.00 H new ATOM 0 HA ASN A 32 -1.276 -3.849 -3.835 1.00 1.00 H new ATOM 0 HB2 ASN A 32 -1.740 -1.310 -4.622 1.00 1.00 H new ATOM 0 HB3 ASN A 32 -0.262 -1.578 -5.524 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -1.788 -3.411 -8.084 1.00 1.00 H new ATOM 0 HD22 ASN A 32 -0.371 -2.554 -7.468 1.00 1.00 H new ATOM 472 N ARG A 33 0.796 -4.231 -5.476 1.00 1.00 N ATOM 473 CA ARG A 33 2.049 -4.766 -5.985 1.00 1.00 C ATOM 474 C ARG A 33 2.877 -3.626 -6.539 1.00 1.00 C ATOM 475 O ARG A 33 2.964 -3.417 -7.749 1.00 1.00 O ATOM 476 CB ARG A 33 1.801 -5.829 -7.057 1.00 1.00 C ATOM 477 CG ARG A 33 2.829 -6.949 -7.053 1.00 1.00 C ATOM 478 CD ARG A 33 2.684 -7.833 -5.825 1.00 1.00 C ATOM 479 NE ARG A 33 3.866 -8.663 -5.604 1.00 1.00 N ATOM 480 CZ ARG A 33 4.994 -8.214 -5.057 1.00 1.00 C ATOM 481 NH1 ARG A 33 5.097 -6.948 -4.674 1.00 1.00 N ATOM 482 NH2 ARG A 33 6.023 -9.035 -4.892 1.00 1.00 N ATOM 0 H ARG A 33 -0.021 -4.449 -6.046 1.00 1.00 H new ATOM 0 HA ARG A 33 2.590 -5.250 -5.172 1.00 1.00 H new ATOM 0 HB2 ARG A 33 0.809 -6.257 -6.910 1.00 1.00 H new ATOM 0 HB3 ARG A 33 1.800 -5.352 -8.037 1.00 1.00 H new ATOM 0 HG2 ARG A 33 2.714 -7.553 -7.953 1.00 1.00 H new ATOM 0 HG3 ARG A 33 3.832 -6.524 -7.080 1.00 1.00 H new ATOM 0 HD2 ARG A 33 2.510 -7.209 -4.948 1.00 1.00 H new ATOM 0 HD3 ARG A 33 1.809 -8.472 -5.940 1.00 1.00 H new ATOM 0 HE ARG A 33 3.825 -9.643 -5.885 1.00 1.00 H new ATOM 0 HH11 ARG A 33 4.309 -6.312 -4.798 1.00 1.00 H new ATOM 0 HH12 ARG A 33 5.964 -6.611 -4.256 1.00 1.00 H new ATOM 0 HH21 ARG A 33 5.950 -10.010 -5.184 1.00 1.00 H new ATOM 0 HH22 ARG A 33 6.887 -8.692 -4.473 1.00 1.00 H new ATOM 496 N CYS A 34 3.456 -2.878 -5.620 1.00 1.00 N ATOM 497 CA CYS A 34 4.265 -1.716 -5.954 1.00 1.00 C ATOM 498 C CYS A 34 5.744 -1.976 -5.689 1.00 1.00 C ATOM 499 O CYS A 34 6.562 -1.070 -5.957 1.00 1.00 O ATOM 500 CB CYS A 34 3.777 -0.522 -5.147 1.00 1.00 C ATOM 501 SG CYS A 34 4.631 1.045 -5.498 1.00 1.00 S ATOM 502 OXT CYS A 34 6.073 -3.084 -5.217 1.00 1.00 O ATOM 0 H CYS A 34 3.380 -3.057 -4.619 1.00 1.00 H new ATOM 0 HA CYS A 34 4.159 -1.506 -7.018 1.00 1.00 H new ATOM 0 HB2 CYS A 34 2.712 -0.387 -5.334 1.00 1.00 H new ATOM 0 HB3 CYS A 34 3.888 -0.749 -4.087 1.00 1.00 H new TER 507 CYS A 34