USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 259 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 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 130:sc=-0.00769 (180deg=-0.305) USER MOD Single : A 5 GLN : amide:sc= -0.199 K(o=-0.2,f=-3.3) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= -1.47 (180deg=-1.68) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 81:sc= 1.8 USER MOD Single : A 29 THR OG1 : rot -139:sc= -0.378 USER MOD Single : A 30 ASN : amide:sc= -3.95 K(o=-3.9,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.822 -7.436 6.540 1.00 1.00 N ATOM 2 CA VAL A 1 2.983 -6.750 7.857 1.00 1.00 C ATOM 3 C VAL A 1 3.341 -5.274 7.682 1.00 1.00 C ATOM 4 O VAL A 1 3.501 -4.781 6.583 1.00 1.00 O ATOM 5 CB VAL A 1 4.100 -7.434 8.695 1.00 1.00 C ATOM 6 CG1 VAL A 1 3.704 -8.891 9.008 1.00 1.00 C ATOM 7 CG2 VAL A 1 5.453 -7.416 7.939 1.00 1.00 C ATOM 0 H1 VAL A 1 3.383 -8.312 6.534 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.819 -7.666 6.389 1.00 1.00 H new ATOM 0 H3 VAL A 1 3.152 -6.809 5.779 1.00 1.00 H new ATOM 0 HA VAL A 1 2.027 -6.825 8.375 1.00 1.00 H new ATOM 0 HB VAL A 1 4.215 -6.877 9.625 1.00 1.00 H new ATOM 0 HG11 VAL A 1 4.491 -9.364 9.595 1.00 1.00 H new ATOM 0 HG12 VAL A 1 2.773 -8.901 9.574 1.00 1.00 H new ATOM 0 HG13 VAL A 1 3.568 -9.439 8.076 1.00 1.00 H new ATOM 0 HG21 VAL A 1 6.216 -7.901 8.548 1.00 1.00 H new ATOM 0 HG22 VAL A 1 5.349 -7.950 6.994 1.00 1.00 H new ATOM 0 HG23 VAL A 1 5.746 -6.385 7.743 1.00 1.00 H new ATOM 19 N VAL A 2 3.440 -4.626 8.810 1.00 1.00 N ATOM 20 CA VAL A 2 3.788 -3.174 8.867 1.00 1.00 C ATOM 21 C VAL A 2 5.266 -3.016 8.476 1.00 1.00 C ATOM 22 O VAL A 2 6.121 -3.628 9.086 1.00 1.00 O ATOM 23 CB VAL A 2 3.485 -2.688 10.326 1.00 1.00 C ATOM 24 CG1 VAL A 2 4.223 -3.531 11.399 1.00 1.00 C ATOM 25 CG2 VAL A 2 3.836 -1.198 10.537 1.00 1.00 C ATOM 0 H VAL A 2 3.290 -5.055 9.723 1.00 1.00 H new ATOM 0 HA VAL A 2 3.206 -2.567 8.173 1.00 1.00 H new ATOM 0 HB VAL A 2 2.410 -2.821 10.449 1.00 1.00 H new ATOM 0 HG11 VAL A 2 3.978 -3.152 12.391 1.00 1.00 H new ATOM 0 HG12 VAL A 2 3.911 -4.573 11.321 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.299 -3.462 11.239 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.607 -0.912 11.564 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.898 -1.044 10.345 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.251 -0.586 9.851 1.00 1.00 H new ATOM 35 N ILE A 3 5.523 -2.213 7.469 1.00 1.00 N ATOM 36 CA ILE A 3 6.947 -2.016 7.030 1.00 1.00 C ATOM 37 C ILE A 3 7.360 -0.563 6.791 1.00 1.00 C ATOM 38 O ILE A 3 6.554 0.333 6.638 1.00 1.00 O ATOM 39 CB ILE A 3 7.246 -2.821 5.706 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.604 -2.181 4.441 1.00 1.00 C ATOM 41 CG2 ILE A 3 6.645 -4.214 5.867 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.156 -2.834 3.155 1.00 1.00 C ATOM 0 H ILE A 3 4.824 -1.693 6.939 1.00 1.00 H new ATOM 0 HA ILE A 3 7.531 -2.386 7.872 1.00 1.00 H new ATOM 0 HB ILE A 3 8.327 -2.830 5.563 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.521 -2.299 4.478 1.00 1.00 H new ATOM 0 HG13 ILE A 3 6.808 -1.110 4.427 1.00 1.00 H new ATOM 0 HG21 ILE A 3 6.834 -4.798 4.967 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.101 -4.710 6.724 1.00 1.00 H new ATOM 0 HG23 ILE A 3 5.570 -4.130 6.026 1.00 1.00 H new ATOM 0 HD11 ILE A 3 6.693 -2.371 2.284 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.236 -2.693 3.110 1.00 1.00 H new ATOM 0 HD13 ILE A 3 6.929 -3.900 3.162 1.00 1.00 H new ATOM 54 N GLY A 4 8.663 -0.443 6.766 1.00 1.00 N ATOM 55 CA GLY A 4 9.353 0.846 6.549 1.00 1.00 C ATOM 56 C GLY A 4 8.811 1.603 5.340 1.00 1.00 C ATOM 57 O GLY A 4 8.558 2.788 5.453 1.00 1.00 O ATOM 0 H GLY A 4 9.298 -1.231 6.895 1.00 1.00 H new ATOM 0 HA2 GLY A 4 9.246 1.466 7.439 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.419 0.665 6.412 1.00 1.00 H new ATOM 61 N GLN A 5 8.662 0.881 4.247 1.00 1.00 N ATOM 62 CA GLN A 5 8.143 1.441 2.952 1.00 1.00 C ATOM 63 C GLN A 5 7.364 2.750 3.105 1.00 1.00 C ATOM 64 O GLN A 5 6.172 2.735 3.352 1.00 1.00 O ATOM 65 CB GLN A 5 7.254 0.379 2.250 1.00 1.00 C ATOM 66 CG GLN A 5 6.605 0.890 0.934 1.00 1.00 C ATOM 67 CD GLN A 5 7.657 1.377 -0.067 1.00 1.00 C ATOM 68 OE1 GLN A 5 8.313 2.382 0.122 1.00 1.00 O ATOM 69 NE2 GLN A 5 7.854 0.688 -1.152 1.00 1.00 N ATOM 0 H GLN A 5 8.889 -0.112 4.201 1.00 1.00 H new ATOM 0 HA GLN A 5 9.018 1.680 2.347 1.00 1.00 H new ATOM 0 HB2 GLN A 5 7.858 -0.502 2.031 1.00 1.00 H new ATOM 0 HB3 GLN A 5 6.468 0.064 2.936 1.00 1.00 H new ATOM 0 HG2 GLN A 5 6.018 0.090 0.484 1.00 1.00 H new ATOM 0 HG3 GLN A 5 5.915 1.703 1.161 1.00 1.00 H new ATOM 0 HE21 GLN A 5 7.311 -0.158 -1.325 1.00 1.00 H new ATOM 0 HE22 GLN A 5 8.552 0.993 -1.831 1.00 1.00 H new ATOM 78 N ARG A 6 8.082 3.838 2.967 1.00 1.00 N ATOM 79 CA ARG A 6 7.450 5.185 3.090 1.00 1.00 C ATOM 80 C ARG A 6 6.172 5.236 2.239 1.00 1.00 C ATOM 81 O ARG A 6 6.138 4.680 1.157 1.00 1.00 O ATOM 82 CB ARG A 6 8.465 6.256 2.620 1.00 1.00 C ATOM 83 CG ARG A 6 8.807 6.071 1.122 1.00 1.00 C ATOM 84 CD ARG A 6 9.919 7.049 0.704 1.00 1.00 C ATOM 85 NE ARG A 6 11.161 6.714 1.467 1.00 1.00 N ATOM 86 CZ ARG A 6 12.238 6.339 0.828 1.00 1.00 C ATOM 87 NH1 ARG A 6 12.330 5.102 0.421 1.00 1.00 N ATOM 88 NH2 ARG A 6 13.183 7.212 0.620 1.00 1.00 N ATOM 0 H ARG A 6 9.083 3.849 2.774 1.00 1.00 H new ATOM 0 HA ARG A 6 7.178 5.381 4.127 1.00 1.00 H new ATOM 0 HB2 ARG A 6 8.051 7.251 2.783 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.375 6.187 3.216 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.128 5.045 0.939 1.00 1.00 H new ATOM 0 HG3 ARG A 6 7.917 6.240 0.515 1.00 1.00 H new ATOM 0 HD2 ARG A 6 10.103 6.977 -0.368 1.00 1.00 H new ATOM 0 HD3 ARG A 6 9.616 8.076 0.907 1.00 1.00 H new ATOM 0 HE ARG A 6 11.168 6.778 2.485 1.00 1.00 H new ATOM 0 HH11 ARG A 6 11.569 4.447 0.603 1.00 1.00 H new ATOM 0 HH12 ARG A 6 13.162 4.790 -0.079 1.00 1.00 H new ATOM 0 HH21 ARG A 6 13.075 8.170 0.954 1.00 1.00 H new ATOM 0 HH22 ARG A 6 14.031 6.938 0.123 1.00 1.00 H new ATOM 102 N CYS A 7 5.171 5.895 2.756 1.00 1.00 N ATOM 103 CA CYS A 7 3.884 6.005 2.016 1.00 1.00 C ATOM 104 C CYS A 7 3.448 7.446 1.779 1.00 1.00 C ATOM 105 O CYS A 7 3.895 8.358 2.447 1.00 1.00 O ATOM 106 CB CYS A 7 2.831 5.245 2.814 1.00 1.00 C ATOM 107 SG CYS A 7 2.518 5.794 4.506 1.00 1.00 S ATOM 0 H CYS A 7 5.190 6.363 3.662 1.00 1.00 H new ATOM 0 HA CYS A 7 4.013 5.576 1.022 1.00 1.00 H new ATOM 0 HB2 CYS A 7 1.891 5.294 2.264 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.126 4.196 2.849 1.00 1.00 H new ATOM 112 N TYR A 8 2.572 7.584 0.816 1.00 1.00 N ATOM 113 CA TYR A 8 2.010 8.911 0.427 1.00 1.00 C ATOM 114 C TYR A 8 0.515 8.784 0.694 1.00 1.00 C ATOM 115 O TYR A 8 -0.054 9.527 1.466 1.00 1.00 O ATOM 116 CB TYR A 8 2.279 9.141 -1.052 1.00 1.00 C ATOM 117 CG TYR A 8 2.089 10.626 -1.413 1.00 1.00 C ATOM 118 CD1 TYR A 8 2.875 11.597 -0.820 1.00 1.00 C ATOM 119 CD2 TYR A 8 1.132 11.020 -2.332 1.00 1.00 C ATOM 120 CE1 TYR A 8 2.711 12.928 -1.137 1.00 1.00 C ATOM 121 CE2 TYR A 8 0.966 12.352 -2.647 1.00 1.00 C ATOM 122 CZ TYR A 8 1.755 13.316 -2.052 1.00 1.00 C ATOM 123 OH TYR A 8 1.590 14.650 -2.367 1.00 1.00 O ATOM 0 H TYR A 8 2.212 6.804 0.266 1.00 1.00 H new ATOM 0 HA TYR A 8 2.446 9.747 0.974 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.295 8.829 -1.295 1.00 1.00 H new ATOM 0 HB3 TYR A 8 1.605 8.527 -1.650 1.00 1.00 H new ATOM 0 HD1 TYR A 8 3.626 11.309 -0.100 1.00 1.00 H new ATOM 0 HD2 TYR A 8 0.509 10.277 -2.807 1.00 1.00 H new ATOM 0 HE1 TYR A 8 3.335 13.672 -0.666 1.00 1.00 H new ATOM 0 HE2 TYR A 8 0.213 12.643 -3.364 1.00 1.00 H new ATOM 0 HH TYR A 8 0.874 14.744 -3.029 1.00 1.00 H new ATOM 133 N ARG A 9 -0.031 7.810 0.019 1.00 1.00 N ATOM 134 CA ARG A 9 -1.489 7.490 0.126 1.00 1.00 C ATOM 135 C ARG A 9 -1.589 6.117 0.806 1.00 1.00 C ATOM 136 O ARG A 9 -0.597 5.419 0.913 1.00 1.00 O ATOM 137 CB ARG A 9 -2.131 7.390 -1.264 1.00 1.00 C ATOM 138 CG ARG A 9 -1.749 8.571 -2.193 1.00 1.00 C ATOM 139 CD ARG A 9 -2.443 9.908 -1.831 1.00 1.00 C ATOM 140 NE ARG A 9 -2.010 10.394 -0.483 1.00 1.00 N ATOM 141 CZ ARG A 9 -2.903 10.761 0.396 1.00 1.00 C ATOM 142 NH1 ARG A 9 -3.849 11.587 0.038 1.00 1.00 N ATOM 143 NH2 ARG A 9 -2.832 10.299 1.614 1.00 1.00 N ATOM 0 H ARG A 9 0.484 7.205 -0.620 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.003 8.271 0.686 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.827 6.454 -1.732 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -3.215 7.356 -1.156 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -0.669 8.713 -2.157 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.002 8.308 -3.220 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -2.207 10.659 -2.585 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -3.525 9.774 -1.842 1.00 1.00 H new ATOM 0 HE ARG A 9 -1.018 10.438 -0.251 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -3.884 11.938 -0.919 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -4.553 11.881 0.715 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -2.083 9.657 1.873 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -3.525 10.580 2.307 1.00 1.00 H new ATOM 157 N SER A 10 -2.780 5.787 1.237 1.00 1.00 N ATOM 158 CA SER A 10 -3.037 4.476 1.923 1.00 1.00 C ATOM 159 C SER A 10 -2.181 3.305 1.409 1.00 1.00 C ATOM 160 O SER A 10 -1.427 2.761 2.189 1.00 1.00 O ATOM 161 CB SER A 10 -4.517 4.093 1.780 1.00 1.00 C ATOM 162 OG SER A 10 -5.207 5.092 2.518 1.00 1.00 O ATOM 0 H SER A 10 -3.604 6.381 1.142 1.00 1.00 H new ATOM 0 HA SER A 10 -2.758 4.638 2.964 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.827 4.084 0.735 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.711 3.097 2.179 1.00 1.00 H new ATOM 0 HG SER A 10 -6.171 4.922 2.477 1.00 1.00 H new ATOM 168 N PRO A 11 -2.291 2.940 0.148 1.00 1.00 N ATOM 169 CA PRO A 11 -1.506 1.805 -0.396 1.00 1.00 C ATOM 170 C PRO A 11 -0.003 2.094 -0.283 1.00 1.00 C ATOM 171 O PRO A 11 0.566 1.813 0.743 1.00 1.00 O ATOM 172 CB PRO A 11 -2.024 1.669 -1.841 1.00 1.00 C ATOM 173 CG PRO A 11 -2.431 3.122 -2.183 1.00 1.00 C ATOM 174 CD PRO A 11 -3.148 3.549 -0.904 1.00 1.00 C ATOM 0 HA PRO A 11 -1.630 0.866 0.144 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.255 1.293 -2.515 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.869 0.984 -1.907 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.566 3.750 -2.397 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -3.084 3.170 -3.054 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.202 4.634 -0.809 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.171 3.174 -0.865 1.00 1.00 H new ATOM 182 N ASP A 12 0.561 2.650 -1.330 1.00 1.00 N ATOM 183 CA ASP A 12 2.023 3.004 -1.419 1.00 1.00 C ATOM 184 C ASP A 12 2.839 1.942 -0.650 1.00 1.00 C ATOM 185 O ASP A 12 3.828 2.194 0.002 1.00 1.00 O ATOM 186 CB ASP A 12 2.185 4.420 -0.812 1.00 1.00 C ATOM 187 CG ASP A 12 3.462 5.120 -1.331 1.00 1.00 C ATOM 188 OD1 ASP A 12 4.530 4.547 -1.190 1.00 1.00 O ATOM 189 OD2 ASP A 12 3.290 6.212 -1.847 1.00 1.00 O ATOM 0 H ASP A 12 0.039 2.886 -2.174 1.00 1.00 H new ATOM 0 HA ASP A 12 2.388 3.013 -2.446 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.312 5.024 -1.059 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.225 4.348 0.275 1.00 1.00 H new ATOM 194 N CYS A 13 2.314 0.760 -0.811 1.00 1.00 N ATOM 195 CA CYS A 13 2.846 -0.481 -0.197 1.00 1.00 C ATOM 196 C CYS A 13 2.182 -1.735 -0.795 1.00 1.00 C ATOM 197 O CYS A 13 2.788 -2.783 -0.775 1.00 1.00 O ATOM 198 CB CYS A 13 2.585 -0.464 1.285 1.00 1.00 C ATOM 199 SG CYS A 13 3.336 -1.819 2.217 1.00 1.00 S ATOM 0 H CYS A 13 1.484 0.601 -1.382 1.00 1.00 H new ATOM 0 HA CYS A 13 3.916 -0.518 -0.400 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.949 0.480 1.691 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.507 -0.486 1.448 1.00 1.00 H new ATOM 204 N TYR A 14 0.971 -1.606 -1.296 1.00 1.00 N ATOM 205 CA TYR A 14 0.205 -2.742 -1.914 1.00 1.00 C ATOM 206 C TYR A 14 1.121 -3.663 -2.717 1.00 1.00 C ATOM 207 O TYR A 14 1.174 -4.847 -2.457 1.00 1.00 O ATOM 208 CB TYR A 14 -0.877 -2.109 -2.816 1.00 1.00 C ATOM 209 CG TYR A 14 -2.231 -1.825 -2.111 1.00 1.00 C ATOM 210 CD1 TYR A 14 -2.366 -1.652 -0.745 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.366 -1.744 -2.899 1.00 1.00 C ATOM 212 CE1 TYR A 14 -3.611 -1.409 -0.195 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.602 -1.500 -2.346 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.733 -1.332 -0.988 1.00 1.00 C ATOM 215 OH TYR A 14 -5.970 -1.087 -0.425 1.00 1.00 O ATOM 0 H TYR A 14 0.463 -0.722 -1.301 1.00 1.00 H new ATOM 0 HA TYR A 14 -0.247 -3.364 -1.141 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.491 -1.173 -3.220 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.057 -2.771 -3.663 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -1.497 -1.707 -0.107 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.280 -1.875 -3.968 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -3.704 -1.278 0.873 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.473 -1.440 -2.982 1.00 1.00 H new ATOM 0 HH TYR A 14 -6.651 -1.064 -1.129 1.00 1.00 H new ATOM 225 N SER A 15 1.806 -3.086 -3.663 1.00 1.00 N ATOM 226 CA SER A 15 2.746 -3.867 -4.529 1.00 1.00 C ATOM 227 C SER A 15 3.779 -4.651 -3.695 1.00 1.00 C ATOM 228 O SER A 15 4.098 -5.779 -4.017 1.00 1.00 O ATOM 229 CB SER A 15 3.472 -2.899 -5.470 1.00 1.00 C ATOM 230 OG SER A 15 2.423 -2.303 -6.216 1.00 1.00 O ATOM 0 H SER A 15 1.757 -2.091 -3.880 1.00 1.00 H new ATOM 0 HA SER A 15 2.165 -4.593 -5.098 1.00 1.00 H new ATOM 0 HB2 SER A 15 4.042 -2.154 -4.915 1.00 1.00 H new ATOM 0 HB3 SER A 15 4.176 -3.422 -6.117 1.00 1.00 H new ATOM 0 HG SER A 15 2.799 -1.659 -6.852 1.00 1.00 H new ATOM 236 N ALA A 16 4.274 -4.027 -2.656 1.00 1.00 N ATOM 237 CA ALA A 16 5.286 -4.690 -1.772 1.00 1.00 C ATOM 238 C ALA A 16 4.642 -5.823 -0.966 1.00 1.00 C ATOM 239 O ALA A 16 5.121 -6.942 -0.970 1.00 1.00 O ATOM 240 CB ALA A 16 5.883 -3.640 -0.817 1.00 1.00 C ATOM 0 H ALA A 16 4.019 -3.079 -2.379 1.00 1.00 H new ATOM 0 HA ALA A 16 6.074 -5.119 -2.391 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.621 -4.114 -0.170 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.363 -2.852 -1.397 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.089 -3.210 -0.207 1.00 1.00 H new ATOM 246 N CYS A 17 3.566 -5.497 -0.295 1.00 1.00 N ATOM 247 CA CYS A 17 2.843 -6.509 0.524 1.00 1.00 C ATOM 248 C CYS A 17 2.380 -7.631 -0.406 1.00 1.00 C ATOM 249 O CYS A 17 2.217 -8.752 0.014 1.00 1.00 O ATOM 250 CB CYS A 17 1.625 -5.872 1.217 1.00 1.00 C ATOM 251 SG CYS A 17 1.029 -6.755 2.684 1.00 1.00 S ATOM 0 H CYS A 17 3.156 -4.563 -0.282 1.00 1.00 H new ATOM 0 HA CYS A 17 3.506 -6.901 1.295 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.882 -4.852 1.505 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.810 -5.804 0.496 1.00 1.00 H new ATOM 256 N LYS A 18 2.162 -7.299 -1.655 1.00 1.00 N ATOM 257 CA LYS A 18 1.729 -8.316 -2.646 1.00 1.00 C ATOM 258 C LYS A 18 2.934 -9.235 -2.893 1.00 1.00 C ATOM 259 O LYS A 18 2.855 -10.443 -2.836 1.00 1.00 O ATOM 260 CB LYS A 18 1.331 -7.630 -3.963 1.00 1.00 C ATOM 261 CG LYS A 18 0.800 -8.689 -4.961 1.00 1.00 C ATOM 262 CD LYS A 18 0.510 -8.055 -6.342 1.00 1.00 C ATOM 263 CE LYS A 18 -0.665 -7.077 -6.264 1.00 1.00 C ATOM 264 NZ LYS A 18 -1.904 -7.800 -5.851 1.00 1.00 N ATOM 0 H LYS A 18 2.268 -6.356 -2.028 1.00 1.00 H new ATOM 0 HA LYS A 18 0.869 -8.876 -2.278 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.566 -6.877 -3.776 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.190 -7.113 -4.389 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.532 -9.489 -5.071 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -0.110 -9.141 -4.567 1.00 1.00 H new ATOM 0 HD2 LYS A 18 1.398 -7.534 -6.700 1.00 1.00 H new ATOM 0 HD3 LYS A 18 0.287 -8.839 -7.066 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -0.442 -6.284 -5.550 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -0.818 -6.601 -7.233 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -2.710 -7.143 -5.866 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -2.084 -8.585 -6.510 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -1.782 -8.176 -4.889 1.00 1.00 H new ATOM 278 N LYS A 19 4.026 -8.574 -3.165 1.00 1.00 N ATOM 279 CA LYS A 19 5.331 -9.232 -3.441 1.00 1.00 C ATOM 280 C LYS A 19 5.833 -10.101 -2.264 1.00 1.00 C ATOM 281 O LYS A 19 6.530 -11.074 -2.479 1.00 1.00 O ATOM 282 CB LYS A 19 6.326 -8.109 -3.775 1.00 1.00 C ATOM 283 CG LYS A 19 7.665 -8.693 -4.237 1.00 1.00 C ATOM 284 CD LYS A 19 8.683 -7.567 -4.547 1.00 1.00 C ATOM 285 CE LYS A 19 8.215 -6.704 -5.740 1.00 1.00 C ATOM 286 NZ LYS A 19 9.234 -5.666 -6.040 1.00 1.00 N ATOM 0 H LYS A 19 4.064 -7.556 -3.208 1.00 1.00 H new ATOM 0 HA LYS A 19 5.223 -9.929 -4.272 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.913 -7.471 -4.556 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.481 -7.480 -2.898 1.00 1.00 H new ATOM 0 HG2 LYS A 19 8.066 -9.349 -3.464 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.512 -9.305 -5.126 1.00 1.00 H new ATOM 0 HD2 LYS A 19 8.811 -6.937 -3.667 1.00 1.00 H new ATOM 0 HD3 LYS A 19 9.656 -8.004 -4.771 1.00 1.00 H new ATOM 0 HE2 LYS A 19 8.055 -7.333 -6.615 1.00 1.00 H new ATOM 0 HE3 LYS A 19 7.260 -6.233 -5.507 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 8.915 -5.088 -6.843 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 9.366 -5.058 -5.207 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 10.136 -6.124 -6.280 1.00 1.00 H new ATOM 300 N LEU A 20 5.458 -9.726 -1.065 1.00 1.00 N ATOM 301 CA LEU A 20 5.884 -10.477 0.159 1.00 1.00 C ATOM 302 C LEU A 20 4.822 -11.411 0.768 1.00 1.00 C ATOM 303 O LEU A 20 5.156 -12.466 1.272 1.00 1.00 O ATOM 304 CB LEU A 20 6.316 -9.449 1.238 1.00 1.00 C ATOM 305 CG LEU A 20 7.784 -8.932 1.077 1.00 1.00 C ATOM 306 CD1 LEU A 20 8.799 -10.083 1.281 1.00 1.00 C ATOM 307 CD2 LEU A 20 8.038 -8.274 -0.288 1.00 1.00 C ATOM 0 H LEU A 20 4.865 -8.917 -0.880 1.00 1.00 H new ATOM 0 HA LEU A 20 6.697 -11.128 -0.161 1.00 1.00 H new ATOM 0 HB2 LEU A 20 5.637 -8.597 1.205 1.00 1.00 H new ATOM 0 HB3 LEU A 20 6.209 -9.905 2.222 1.00 1.00 H new ATOM 0 HG LEU A 20 7.922 -8.172 1.846 1.00 1.00 H new ATOM 0 HD11 LEU A 20 9.813 -9.699 1.164 1.00 1.00 H new ATOM 0 HD12 LEU A 20 8.681 -10.499 2.282 1.00 1.00 H new ATOM 0 HD13 LEU A 20 8.619 -10.863 0.541 1.00 1.00 H new ATOM 0 HD21 LEU A 20 9.073 -7.935 -0.342 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.852 -8.998 -1.081 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.370 -7.421 -0.411 1.00 1.00 H new ATOM 319 N VAL A 21 3.583 -11.000 0.704 1.00 1.00 N ATOM 320 CA VAL A 21 2.450 -11.806 1.263 1.00 1.00 C ATOM 321 C VAL A 21 1.664 -12.466 0.126 1.00 1.00 C ATOM 322 O VAL A 21 1.267 -13.608 0.254 1.00 1.00 O ATOM 323 CB VAL A 21 1.509 -10.876 2.088 1.00 1.00 C ATOM 324 CG1 VAL A 21 0.419 -11.714 2.795 1.00 1.00 C ATOM 325 CG2 VAL A 21 2.327 -10.103 3.150 1.00 1.00 C ATOM 0 H VAL A 21 3.299 -10.118 0.278 1.00 1.00 H new ATOM 0 HA VAL A 21 2.849 -12.585 1.912 1.00 1.00 H new ATOM 0 HB VAL A 21 1.036 -10.168 1.407 1.00 1.00 H new ATOM 0 HG11 VAL A 21 -0.232 -11.054 3.368 1.00 1.00 H new ATOM 0 HG12 VAL A 21 -0.170 -12.248 2.049 1.00 1.00 H new ATOM 0 HG13 VAL A 21 0.890 -12.432 3.467 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.662 -9.456 3.722 1.00 1.00 H new ATOM 0 HG22 VAL A 21 2.811 -10.811 3.823 1.00 1.00 H new ATOM 0 HG23 VAL A 21 3.085 -9.497 2.655 1.00 1.00 H new ATOM 335 N GLY A 22 1.463 -11.739 -0.938 1.00 1.00 N ATOM 336 CA GLY A 22 0.713 -12.282 -2.100 1.00 1.00 C ATOM 337 C GLY A 22 -0.340 -11.330 -2.665 1.00 1.00 C ATOM 338 O GLY A 22 -0.622 -11.400 -3.844 1.00 1.00 O ATOM 0 H GLY A 22 1.792 -10.780 -1.051 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.421 -12.533 -2.890 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.225 -13.210 -1.802 1.00 1.00 H new ATOM 342 N LYS A 23 -0.896 -10.481 -1.833 1.00 1.00 N ATOM 343 CA LYS A 23 -1.947 -9.524 -2.327 1.00 1.00 C ATOM 344 C LYS A 23 -1.658 -8.036 -2.050 1.00 1.00 C ATOM 345 O LYS A 23 -0.883 -7.690 -1.181 1.00 1.00 O ATOM 346 CB LYS A 23 -3.293 -9.946 -1.686 1.00 1.00 C ATOM 347 CG LYS A 23 -3.218 -9.907 -0.137 1.00 1.00 C ATOM 348 CD LYS A 23 -4.499 -10.521 0.486 1.00 1.00 C ATOM 349 CE LYS A 23 -5.774 -9.772 0.040 1.00 1.00 C ATOM 350 NZ LYS A 23 -6.963 -10.353 0.723 1.00 1.00 N ATOM 0 H LYS A 23 -0.672 -10.407 -0.841 1.00 1.00 H new ATOM 0 HA LYS A 23 -1.967 -9.592 -3.415 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -4.086 -9.282 -2.030 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.555 -10.952 -2.014 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.341 -10.457 0.204 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.100 -8.878 0.201 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.575 -11.570 0.199 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.423 -10.493 1.573 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.687 -8.712 0.279 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -5.891 -9.846 -1.041 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -7.819 -9.846 0.420 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -7.050 -11.359 0.474 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -6.852 -10.260 1.753 1.00 1.00 H new ATOM 364 N ALA A 24 -2.324 -7.217 -2.833 1.00 1.00 N ATOM 365 CA ALA A 24 -2.208 -5.723 -2.758 1.00 1.00 C ATOM 366 C ALA A 24 -2.856 -5.122 -1.503 1.00 1.00 C ATOM 367 O ALA A 24 -3.892 -4.489 -1.559 1.00 1.00 O ATOM 368 CB ALA A 24 -2.858 -5.136 -4.029 1.00 1.00 C ATOM 0 H ALA A 24 -2.971 -7.540 -3.552 1.00 1.00 H new ATOM 0 HA ALA A 24 -1.151 -5.466 -2.694 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.789 -4.048 -4.004 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -2.338 -5.512 -4.910 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.906 -5.432 -4.072 1.00 1.00 H new ATOM 374 N THR A 25 -2.207 -5.349 -0.394 1.00 1.00 N ATOM 375 CA THR A 25 -2.658 -4.860 0.912 1.00 1.00 C ATOM 376 C THR A 25 -1.630 -3.928 1.568 1.00 1.00 C ATOM 377 O THR A 25 -0.522 -3.767 1.099 1.00 1.00 O ATOM 378 CB THR A 25 -2.907 -6.096 1.755 1.00 1.00 C ATOM 379 OG1 THR A 25 -1.893 -7.054 1.461 1.00 1.00 O ATOM 380 CG2 THR A 25 -4.250 -6.760 1.428 1.00 1.00 C ATOM 0 H THR A 25 -1.339 -5.883 -0.354 1.00 1.00 H new ATOM 0 HA THR A 25 -3.561 -4.259 0.810 1.00 1.00 H new ATOM 0 HB THR A 25 -2.907 -5.785 2.800 1.00 1.00 H new ATOM 0 HG1 THR A 25 -1.078 -6.830 1.956 1.00 1.00 H new ATOM 0 HG21 THR A 25 -4.383 -7.640 2.057 1.00 1.00 H new ATOM 0 HG22 THR A 25 -5.060 -6.055 1.615 1.00 1.00 H new ATOM 0 HG23 THR A 25 -4.263 -7.058 0.380 1.00 1.00 H new ATOM 388 N GLY A 26 -2.065 -3.346 2.654 1.00 1.00 N ATOM 389 CA GLY A 26 -1.222 -2.405 3.446 1.00 1.00 C ATOM 390 C GLY A 26 -1.791 -1.008 3.425 1.00 1.00 C ATOM 391 O GLY A 26 -2.380 -0.572 2.457 1.00 1.00 O ATOM 0 H GLY A 26 -3.000 -3.490 3.036 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -1.151 -2.756 4.476 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -0.209 -2.393 3.043 1.00 1.00 H new ATOM 395 N LYS A 27 -1.575 -0.348 4.523 1.00 1.00 N ATOM 396 CA LYS A 27 -2.069 1.038 4.671 1.00 1.00 C ATOM 397 C LYS A 27 -0.905 1.966 4.960 1.00 1.00 C ATOM 398 O LYS A 27 0.205 1.539 5.154 1.00 1.00 O ATOM 399 CB LYS A 27 -3.106 1.069 5.825 1.00 1.00 C ATOM 400 CG LYS A 27 -4.277 0.122 5.555 1.00 1.00 C ATOM 401 CD LYS A 27 -5.017 0.571 4.305 1.00 1.00 C ATOM 402 CE LYS A 27 -6.119 -0.407 4.010 1.00 1.00 C ATOM 403 NZ LYS A 27 -6.720 -0.002 2.722 1.00 1.00 N ATOM 0 H LYS A 27 -1.072 -0.716 5.331 1.00 1.00 H new ATOM 0 HA LYS A 27 -2.547 1.375 3.751 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.620 0.790 6.760 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -3.480 2.085 5.951 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -3.912 -0.897 5.428 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.955 0.113 6.408 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -5.429 1.570 4.450 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -4.330 0.629 3.461 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -5.728 -1.423 3.951 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -6.866 -0.398 4.804 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -7.491 -0.655 2.478 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -7.097 0.964 2.803 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -5.995 -0.029 1.977 1.00 1.00 H new ATOM 417 N CYS A 28 -1.225 3.230 4.978 1.00 1.00 N ATOM 418 CA CYS A 28 -0.199 4.270 5.249 1.00 1.00 C ATOM 419 C CYS A 28 -0.460 4.687 6.674 1.00 1.00 C ATOM 420 O CYS A 28 -1.469 5.279 7.007 1.00 1.00 O ATOM 421 CB CYS A 28 -0.404 5.409 4.297 1.00 1.00 C ATOM 422 SG CYS A 28 0.761 6.783 4.387 1.00 1.00 S ATOM 0 H CYS A 28 -2.166 3.589 4.814 1.00 1.00 H new ATOM 0 HA CYS A 28 0.827 3.925 5.118 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.377 5.010 3.283 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.407 5.806 4.457 1.00 1.00 H new ATOM 427 N THR A 29 0.495 4.331 7.460 1.00 1.00 N ATOM 428 CA THR A 29 0.435 4.637 8.923 1.00 1.00 C ATOM 429 C THR A 29 1.755 5.271 9.281 1.00 1.00 C ATOM 430 O THR A 29 2.774 4.709 8.952 1.00 1.00 O ATOM 431 CB THR A 29 0.234 3.324 9.676 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.894 2.702 9.085 1.00 1.00 O ATOM 433 CG2 THR A 29 -0.180 3.532 11.125 1.00 1.00 C ATOM 0 H THR A 29 1.333 3.833 7.160 1.00 1.00 H new ATOM 0 HA THR A 29 -0.383 5.309 9.181 1.00 1.00 H new ATOM 0 HB THR A 29 1.170 2.767 9.634 1.00 1.00 H new ATOM 0 HG1 THR A 29 -1.452 2.303 9.785 1.00 1.00 H new ATOM 0 HG21 THR A 29 -0.308 2.564 11.609 1.00 1.00 H new ATOM 0 HG22 THR A 29 0.591 4.099 11.646 1.00 1.00 H new ATOM 0 HG23 THR A 29 -1.120 4.082 11.159 1.00 1.00 H new ATOM 441 N ASN A 30 1.697 6.388 9.956 1.00 1.00 N ATOM 442 CA ASN A 30 2.920 7.142 10.372 1.00 1.00 C ATOM 443 C ASN A 30 3.952 7.232 9.233 1.00 1.00 C ATOM 444 O ASN A 30 5.139 7.035 9.407 1.00 1.00 O ATOM 445 CB ASN A 30 3.556 6.456 11.612 1.00 1.00 C ATOM 446 CG ASN A 30 3.885 4.968 11.435 1.00 1.00 C ATOM 447 OD1 ASN A 30 3.046 4.102 11.572 1.00 1.00 O ATOM 448 ND2 ASN A 30 5.103 4.629 11.126 1.00 1.00 N ATOM 0 H ASN A 30 0.822 6.825 10.247 1.00 1.00 H new ATOM 0 HA ASN A 30 2.620 8.159 10.624 1.00 1.00 H new ATOM 0 HB2 ASN A 30 4.472 6.986 11.871 1.00 1.00 H new ATOM 0 HB3 ASN A 30 2.875 6.564 12.457 1.00 1.00 H new ATOM 0 HD21 ASN A 30 5.343 3.645 11.002 1.00 1.00 H new ATOM 0 HD22 ASN A 30 5.818 5.347 11.008 1.00 1.00 H new ATOM 455 N GLY A 31 3.414 7.541 8.078 1.00 1.00 N ATOM 456 CA GLY A 31 4.215 7.681 6.833 1.00 1.00 C ATOM 457 C GLY A 31 4.960 6.407 6.422 1.00 1.00 C ATOM 458 O GLY A 31 5.810 6.462 5.555 1.00 1.00 O ATOM 0 H GLY A 31 2.416 7.707 7.949 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.554 7.981 6.020 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.939 8.485 6.968 1.00 1.00 H new ATOM 462 N ARG A 32 4.630 5.313 7.047 1.00 1.00 N ATOM 463 CA ARG A 32 5.271 4.000 6.739 1.00 1.00 C ATOM 464 C ARG A 32 4.180 2.977 6.476 1.00 1.00 C ATOM 465 O ARG A 32 3.038 3.191 6.807 1.00 1.00 O ATOM 466 CB ARG A 32 6.082 3.520 7.918 1.00 1.00 C ATOM 467 CG ARG A 32 7.141 4.585 8.238 1.00 1.00 C ATOM 468 CD ARG A 32 7.888 4.218 9.508 1.00 1.00 C ATOM 469 NE ARG A 32 8.735 3.027 9.238 1.00 1.00 N ATOM 470 CZ ARG A 32 10.035 3.120 9.324 1.00 1.00 C ATOM 471 NH1 ARG A 32 10.612 2.917 10.477 1.00 1.00 N ATOM 472 NH2 ARG A 32 10.714 3.414 8.250 1.00 1.00 N ATOM 0 H ARG A 32 3.922 5.271 7.780 1.00 1.00 H new ATOM 0 HA ARG A 32 5.921 4.120 5.872 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.437 3.354 8.781 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.559 2.567 7.689 1.00 1.00 H new ATOM 0 HG2 ARG A 32 7.842 4.672 7.408 1.00 1.00 H new ATOM 0 HG3 ARG A 32 6.664 5.558 8.356 1.00 1.00 H new ATOM 0 HD2 ARG A 32 8.506 5.054 9.837 1.00 1.00 H new ATOM 0 HD3 ARG A 32 7.184 4.006 10.312 1.00 1.00 H new ATOM 0 HE ARG A 32 8.302 2.139 8.986 1.00 1.00 H new ATOM 0 HH11 ARG A 32 10.049 2.689 11.296 1.00 1.00 H new ATOM 0 HH12 ARG A 32 11.626 2.986 10.559 1.00 1.00 H new ATOM 0 HH21 ARG A 32 10.229 3.566 7.366 1.00 1.00 H new ATOM 0 HH22 ARG A 32 11.730 3.492 8.294 1.00 1.00 H new ATOM 486 N CYS A 33 4.558 1.880 5.883 1.00 1.00 N ATOM 487 CA CYS A 33 3.529 0.842 5.601 1.00 1.00 C ATOM 488 C CYS A 33 3.047 0.101 6.841 1.00 1.00 C ATOM 489 O CYS A 33 3.812 -0.150 7.749 1.00 1.00 O ATOM 490 CB CYS A 33 4.047 -0.237 4.685 1.00 1.00 C ATOM 491 SG CYS A 33 2.831 -1.453 4.136 1.00 1.00 S ATOM 0 H CYS A 33 5.509 1.660 5.588 1.00 1.00 H new ATOM 0 HA CYS A 33 2.716 1.414 5.153 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.481 0.237 3.805 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.854 -0.763 5.194 1.00 1.00 H new ATOM 496 N ASP A 34 1.784 -0.193 6.802 1.00 1.00 N ATOM 497 CA ASP A 34 1.083 -0.934 7.881 1.00 1.00 C ATOM 498 C ASP A 34 0.241 -2.028 7.204 1.00 1.00 C ATOM 499 O ASP A 34 -0.927 -1.815 6.960 1.00 1.00 O ATOM 500 CB ASP A 34 0.207 0.043 8.663 1.00 1.00 C ATOM 501 CG ASP A 34 -0.535 -0.605 9.852 1.00 1.00 C ATOM 502 OD1 ASP A 34 -0.343 -1.786 10.105 1.00 1.00 O ATOM 503 OD2 ASP A 34 -1.280 0.141 10.457 1.00 1.00 O ATOM 0 H ASP A 34 1.177 0.065 6.024 1.00 1.00 H new ATOM 0 HA ASP A 34 1.779 -1.392 8.584 1.00 1.00 H new ATOM 0 HB2 ASP A 34 0.829 0.858 9.034 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.525 0.484 7.986 1.00 1.00 H new ATOM 508 N CYS A 35 0.845 -3.158 6.906 1.00 1.00 N ATOM 509 CA CYS A 35 0.080 -4.266 6.239 1.00 1.00 C ATOM 510 C CYS A 35 0.059 -5.517 7.145 1.00 1.00 C ATOM 511 O CYS A 35 0.113 -6.619 6.622 1.00 1.00 O ATOM 512 CB CYS A 35 0.762 -4.555 4.859 1.00 1.00 C ATOM 513 SG CYS A 35 -0.208 -5.491 3.654 1.00 1.00 S ATOM 514 OXT CYS A 35 -0.021 -5.293 8.344 1.00 1.00 O ATOM 0 H CYS A 35 1.827 -3.360 7.094 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.958 -3.979 6.072 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.036 -3.601 4.408 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.689 -5.097 5.045 1.00 1.00 H new TER 519 CYS A 35