USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=10 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 Single : A 4 SER OG : rot 9:sc= 0.816 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 72:sc= 1.36 USER MOD Single : A 14 ASN : amide:sc= 0.191 X(o=0.19,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 147:sc= 0.607 (180deg=-0.853!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.192 K(o=-0.19,f=-2.2!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.148 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.0991 K(o=-0.099,f=-1.1) USER MOD Single : A 30 SER OG : rot 68:sc= 0.239 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0789 USER MOD Single : A 35 TYR OH : rot 180:sc=-0.00234 USER MOD Single : A 36 THR OG1 : rot -85:sc= 0.18 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 47 N SER A 4 -5.630 -5.670 -5.698 1.00 0.00 N ATOM 48 CA SER A 4 -4.262 -5.477 -6.157 1.00 0.00 C ATOM 49 C SER A 4 -3.904 -3.999 -6.214 1.00 0.00 C ATOM 50 O SER A 4 -4.784 -3.134 -6.279 1.00 0.00 O ATOM 51 CB SER A 4 -4.085 -6.113 -7.535 1.00 0.00 C ATOM 52 OG SER A 4 -5.304 -6.680 -7.996 1.00 0.00 O ATOM 0 HA SER A 4 -3.591 -5.959 -5.446 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.739 -5.361 -8.244 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.316 -6.884 -7.487 1.00 0.00 H new ATOM 0 HG SER A 4 -6.034 -6.418 -7.397 1.00 0.00 H new ATOM 58 N CYS A 5 -2.612 -3.722 -6.192 1.00 0.00 N ATOM 59 CA CYS A 5 -2.101 -2.366 -6.264 1.00 0.00 C ATOM 60 C CYS A 5 -1.661 -2.067 -7.692 1.00 0.00 C ATOM 61 O CYS A 5 -1.602 -2.966 -8.526 1.00 0.00 O ATOM 62 CB CYS A 5 -0.918 -2.202 -5.303 1.00 0.00 C ATOM 63 SG CYS A 5 -0.592 -0.480 -4.783 1.00 0.00 S ATOM 0 H CYS A 5 -1.886 -4.435 -6.123 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.886 -1.667 -5.975 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.102 -2.807 -4.415 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.022 -2.599 -5.780 1.00 0.00 H new ATOM 68 N LYS A 6 -1.377 -0.801 -7.964 1.00 0.00 N ATOM 69 CA LYS A 6 -0.842 -0.370 -9.259 1.00 0.00 C ATOM 70 C LYS A 6 -0.695 1.145 -9.279 1.00 0.00 C ATOM 71 O LYS A 6 0.258 1.681 -9.840 1.00 0.00 O ATOM 72 CB LYS A 6 -1.725 -0.839 -10.434 1.00 0.00 C ATOM 73 CG LYS A 6 -3.019 -0.055 -10.621 1.00 0.00 C ATOM 74 CD LYS A 6 -3.201 0.376 -12.067 1.00 0.00 C ATOM 75 CE LYS A 6 -2.494 1.696 -12.346 1.00 0.00 C ATOM 76 NZ LYS A 6 -2.849 2.253 -13.678 1.00 0.00 N ATOM 0 H LYS A 6 -1.509 -0.040 -7.297 1.00 0.00 H new ATOM 0 HA LYS A 6 0.137 -0.833 -9.386 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.143 -0.776 -11.354 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.973 -1.890 -10.285 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.866 -0.668 -10.313 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.011 0.824 -9.976 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.810 -0.395 -12.730 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.264 0.477 -12.287 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.755 2.417 -11.571 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.416 1.547 -12.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.345 3.151 -13.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.576 1.578 -14.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.874 2.421 -13.722 1.00 0.00 H new ATOM 90 N GLY A 7 -1.637 1.830 -8.644 1.00 0.00 N ATOM 91 CA GLY A 7 -1.601 3.273 -8.601 1.00 0.00 C ATOM 92 C GLY A 7 -2.185 3.815 -7.316 1.00 0.00 C ATOM 93 O GLY A 7 -3.208 4.489 -7.327 1.00 0.00 O ATOM 0 H GLY A 7 -2.427 1.407 -8.157 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.571 3.613 -8.703 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.155 3.675 -9.449 1.00 0.00 H new ATOM 97 N ARG A 8 -1.561 3.472 -6.197 1.00 0.00 N ATOM 98 CA ARG A 8 -1.954 4.031 -4.909 1.00 0.00 C ATOM 99 C ARG A 8 -0.778 4.760 -4.277 1.00 0.00 C ATOM 100 O ARG A 8 -0.932 5.840 -3.716 1.00 0.00 O ATOM 101 CB ARG A 8 -2.468 2.939 -3.967 1.00 0.00 C ATOM 102 CG ARG A 8 -3.234 1.834 -4.668 1.00 0.00 C ATOM 103 CD ARG A 8 -4.727 1.924 -4.396 1.00 0.00 C ATOM 104 NE ARG A 8 -5.520 1.626 -5.587 1.00 0.00 N ATOM 105 CZ ARG A 8 -5.703 0.399 -6.074 1.00 0.00 C ATOM 106 NH1 ARG A 8 -5.171 -0.645 -5.453 1.00 0.00 N ATOM 107 NH2 ARG A 8 -6.427 0.219 -7.173 1.00 0.00 N ATOM 0 H ARG A 8 -0.784 2.813 -6.154 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.765 4.739 -5.078 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.622 2.502 -3.437 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.113 3.395 -3.216 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.056 1.892 -5.742 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.861 0.865 -4.335 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.993 1.228 -3.600 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.971 2.925 -4.039 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.961 2.405 -6.076 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.623 -0.508 -4.604 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.310 -1.585 -5.824 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.844 1.021 -7.646 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.566 -0.721 -7.544 1.00 0.00 H new ATOM 121 N CYS A 9 0.410 4.178 -4.404 1.00 0.00 N ATOM 122 CA CYS A 9 1.620 4.784 -3.859 1.00 0.00 C ATOM 123 C CYS A 9 1.914 6.110 -4.560 1.00 0.00 C ATOM 124 O CYS A 9 2.630 6.960 -4.040 1.00 0.00 O ATOM 125 CB CYS A 9 2.811 3.835 -4.025 1.00 0.00 C ATOM 126 SG CYS A 9 2.533 2.140 -3.434 1.00 0.00 S ATOM 0 H CYS A 9 0.561 3.288 -4.879 1.00 0.00 H new ATOM 0 HA CYS A 9 1.461 4.973 -2.797 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.080 3.796 -5.081 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.666 4.253 -3.493 1.00 0.00 H new ATOM 131 N THR A 10 1.328 6.276 -5.739 1.00 0.00 N ATOM 132 CA THR A 10 1.536 7.459 -6.554 1.00 0.00 C ATOM 133 C THR A 10 0.660 8.624 -6.091 1.00 0.00 C ATOM 134 O THR A 10 0.885 9.776 -6.467 1.00 0.00 O ATOM 135 CB THR A 10 1.210 7.136 -8.019 1.00 0.00 C ATOM 136 OG1 THR A 10 0.166 6.151 -8.062 1.00 0.00 O ATOM 137 CG2 THR A 10 2.435 6.605 -8.740 1.00 0.00 C ATOM 0 H THR A 10 0.695 5.592 -6.154 1.00 0.00 H new ATOM 0 HA THR A 10 2.580 7.755 -6.453 1.00 0.00 H new ATOM 0 HB THR A 10 0.886 8.050 -8.516 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.683 6.562 -7.797 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.180 6.383 -9.776 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.226 7.354 -8.714 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.781 5.695 -8.249 1.00 0.00 H new ATOM 145 N GLU A 11 -0.337 8.315 -5.274 1.00 0.00 N ATOM 146 CA GLU A 11 -1.290 9.319 -4.819 1.00 0.00 C ATOM 147 C GLU A 11 -1.299 9.404 -3.299 1.00 0.00 C ATOM 148 O GLU A 11 -1.975 10.259 -2.717 1.00 0.00 O ATOM 149 CB GLU A 11 -2.704 9.005 -5.321 1.00 0.00 C ATOM 150 CG GLU A 11 -2.897 7.593 -5.850 1.00 0.00 C ATOM 151 CD GLU A 11 -3.068 7.555 -7.352 1.00 0.00 C ATOM 152 OE1 GLU A 11 -2.049 7.536 -8.073 1.00 0.00 O ATOM 153 OE2 GLU A 11 -4.223 7.541 -7.821 1.00 0.00 O ATOM 0 H GLU A 11 -0.508 7.377 -4.912 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.976 10.279 -5.230 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.408 9.171 -4.506 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.958 9.711 -6.111 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.038 6.983 -5.570 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.772 7.148 -5.377 1.00 0.00 H new ATOM 160 N GLY A 12 -0.547 8.520 -2.663 1.00 0.00 N ATOM 161 CA GLY A 12 -0.533 8.462 -1.218 1.00 0.00 C ATOM 162 C GLY A 12 -1.685 7.639 -0.690 1.00 0.00 C ATOM 163 O GLY A 12 -2.443 7.055 -1.465 1.00 0.00 O ATOM 0 H GLY A 12 0.056 7.839 -3.124 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.409 8.032 -0.878 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.588 9.472 -0.811 1.00 0.00 H new ATOM 167 N PHE A 13 -1.832 7.597 0.622 1.00 0.00 N ATOM 168 CA PHE A 13 -2.878 6.801 1.231 1.00 0.00 C ATOM 169 C PHE A 13 -4.255 7.382 0.957 1.00 0.00 C ATOM 170 O PHE A 13 -4.611 8.449 1.463 1.00 0.00 O ATOM 171 CB PHE A 13 -2.665 6.666 2.737 1.00 0.00 C ATOM 172 CG PHE A 13 -3.250 5.399 3.283 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.615 5.286 3.488 1.00 0.00 C ATOM 174 CD2 PHE A 13 -2.437 4.324 3.582 1.00 0.00 C ATOM 175 CE1 PHE A 13 -5.161 4.115 3.971 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.971 3.152 4.070 1.00 0.00 C ATOM 177 CZ PHE A 13 -4.337 3.045 4.267 1.00 0.00 C ATOM 0 H PHE A 13 -1.242 8.103 1.283 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.826 5.811 0.778 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.597 6.694 2.955 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.116 7.519 3.243 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.259 6.124 3.267 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.370 4.403 3.432 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.228 4.034 4.117 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.325 2.317 4.299 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.758 2.128 4.651 1.00 0.00 H new ATOM 187 N ASN A 14 -5.013 6.685 0.132 1.00 0.00 N ATOM 188 CA ASN A 14 -6.410 6.975 -0.051 1.00 0.00 C ATOM 189 C ASN A 14 -7.221 6.132 0.911 1.00 0.00 C ATOM 190 O ASN A 14 -7.432 4.942 0.671 1.00 0.00 O ATOM 191 CB ASN A 14 -6.829 6.654 -1.479 1.00 0.00 C ATOM 192 CG ASN A 14 -7.586 7.788 -2.123 1.00 0.00 C ATOM 193 OD1 ASN A 14 -7.030 8.847 -2.414 1.00 0.00 O ATOM 194 ND2 ASN A 14 -8.861 7.566 -2.354 1.00 0.00 N ATOM 0 H ASN A 14 -4.671 5.903 -0.427 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.585 8.034 0.141 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.943 6.428 -2.073 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.450 5.759 -1.480 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -9.433 8.288 -2.792 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.278 6.672 -2.095 1.00 0.00 H new ATOM 201 N VAL A 15 -7.676 6.746 1.995 1.00 0.00 N ATOM 202 CA VAL A 15 -8.455 6.038 3.011 1.00 0.00 C ATOM 203 C VAL A 15 -9.896 5.866 2.537 1.00 0.00 C ATOM 204 O VAL A 15 -10.857 6.121 3.265 1.00 0.00 O ATOM 205 CB VAL A 15 -8.431 6.757 4.381 1.00 0.00 C ATOM 206 CG1 VAL A 15 -8.405 5.743 5.515 1.00 0.00 C ATOM 207 CG2 VAL A 15 -7.240 7.698 4.489 1.00 0.00 C ATOM 0 H VAL A 15 -7.521 7.734 2.197 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.992 5.061 3.151 1.00 0.00 H new ATOM 0 HB VAL A 15 -9.341 7.352 4.461 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.388 6.267 6.471 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.294 5.114 5.461 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.514 5.121 5.426 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.251 8.188 5.462 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.316 7.130 4.379 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.299 8.451 3.703 1.00 0.00 H new ATOM 217 N ASP A 16 -10.012 5.425 1.299 1.00 0.00 N ATOM 218 CA ASP A 16 -11.293 5.209 0.644 1.00 0.00 C ATOM 219 C ASP A 16 -11.254 3.908 -0.148 1.00 0.00 C ATOM 220 O ASP A 16 -12.247 3.187 -0.224 1.00 0.00 O ATOM 221 CB ASP A 16 -11.619 6.388 -0.288 1.00 0.00 C ATOM 222 CG ASP A 16 -12.059 5.954 -1.680 1.00 0.00 C ATOM 223 OD1 ASP A 16 -11.187 5.759 -2.556 1.00 0.00 O ATOM 224 OD2 ASP A 16 -13.279 5.809 -1.905 1.00 0.00 O ATOM 0 H ASP A 16 -9.210 5.203 0.710 1.00 0.00 H new ATOM 0 HA ASP A 16 -12.073 5.140 1.403 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.407 6.991 0.163 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.740 7.027 -0.375 1.00 0.00 H new ATOM 229 N LYS A 17 -10.092 3.611 -0.723 1.00 0.00 N ATOM 230 CA LYS A 17 -9.940 2.461 -1.594 1.00 0.00 C ATOM 231 C LYS A 17 -9.993 1.158 -0.816 1.00 0.00 C ATOM 232 O LYS A 17 -9.898 1.144 0.411 1.00 0.00 O ATOM 233 CB LYS A 17 -8.627 2.556 -2.371 1.00 0.00 C ATOM 234 CG LYS A 17 -8.773 3.245 -3.718 1.00 0.00 C ATOM 235 CD LYS A 17 -9.548 2.388 -4.711 1.00 0.00 C ATOM 236 CE LYS A 17 -11.006 2.823 -4.817 1.00 0.00 C ATOM 237 NZ LYS A 17 -11.146 4.302 -4.929 1.00 0.00 N ATOM 0 H LYS A 17 -9.240 4.158 -0.597 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.774 2.465 -2.295 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.896 3.098 -1.771 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.231 1.552 -2.525 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.284 4.199 -3.585 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.785 3.466 -4.122 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.077 2.453 -5.692 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.502 1.343 -4.403 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.462 2.350 -5.687 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.552 2.473 -3.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.969 4.529 -5.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.280 4.711 -3.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.287 4.700 -5.360 1.00 0.00 H new ATOM 251 N LYS A 18 -10.133 0.070 -1.550 1.00 0.00 N ATOM 252 CA LYS A 18 -10.294 -1.246 -0.952 1.00 0.00 C ATOM 253 C LYS A 18 -8.931 -1.873 -0.709 1.00 0.00 C ATOM 254 O LYS A 18 -8.717 -2.564 0.286 1.00 0.00 O ATOM 255 CB LYS A 18 -11.145 -2.146 -1.854 1.00 0.00 C ATOM 256 CG LYS A 18 -11.837 -1.403 -2.989 1.00 0.00 C ATOM 257 CD LYS A 18 -13.276 -1.846 -3.163 1.00 0.00 C ATOM 258 CE LYS A 18 -13.610 -2.061 -4.628 1.00 0.00 C ATOM 259 NZ LYS A 18 -13.683 -3.507 -4.964 1.00 0.00 N ATOM 0 H LYS A 18 -10.139 0.071 -2.570 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.808 -1.138 0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.510 -2.925 -2.276 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.900 -2.645 -1.246 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.809 -0.331 -2.791 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.291 -1.570 -3.918 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.445 -2.770 -2.609 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.944 -1.095 -2.741 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.563 -1.584 -4.859 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.854 -1.580 -5.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.913 -3.618 -5.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.766 -3.956 -4.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.421 -3.960 -4.389 1.00 0.00 H new ATOM 273 N CYS A 19 -8.016 -1.633 -1.633 1.00 0.00 N ATOM 274 CA CYS A 19 -6.635 -2.029 -1.452 1.00 0.00 C ATOM 275 C CYS A 19 -5.811 -0.800 -1.109 1.00 0.00 C ATOM 276 O CYS A 19 -5.980 0.258 -1.719 1.00 0.00 O ATOM 277 CB CYS A 19 -6.091 -2.694 -2.715 1.00 0.00 C ATOM 278 SG CYS A 19 -4.901 -4.034 -2.390 1.00 0.00 S ATOM 0 H CYS A 19 -8.208 -1.164 -2.518 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.573 -2.753 -0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.925 -3.094 -3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.610 -1.937 -3.334 1.00 0.00 H new ATOM 283 N GLN A 20 -4.911 -0.947 -0.152 1.00 0.00 N ATOM 284 CA GLN A 20 -4.160 0.184 0.362 1.00 0.00 C ATOM 285 C GLN A 20 -2.662 -0.027 0.195 1.00 0.00 C ATOM 286 O GLN A 20 -2.106 -1.012 0.681 1.00 0.00 O ATOM 287 CB GLN A 20 -4.478 0.408 1.846 1.00 0.00 C ATOM 288 CG GLN A 20 -5.947 0.689 2.144 1.00 0.00 C ATOM 289 CD GLN A 20 -6.761 -0.575 2.370 1.00 0.00 C ATOM 290 OE1 GLN A 20 -6.221 -1.682 2.419 1.00 0.00 O ATOM 291 NE2 GLN A 20 -8.069 -0.419 2.496 1.00 0.00 N ATOM 0 H GLN A 20 -4.683 -1.840 0.285 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.456 1.063 -0.211 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.169 -0.474 2.408 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.880 1.244 2.210 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.018 1.323 3.028 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.379 1.249 1.315 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.478 0.514 2.450 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.668 -1.232 2.639 1.00 0.00 H new ATOM 300 N CYS A 21 -2.010 0.885 -0.513 1.00 0.00 N ATOM 301 CA CYS A 21 -0.560 0.889 -0.562 1.00 0.00 C ATOM 302 C CYS A 21 -0.039 2.314 -0.494 1.00 0.00 C ATOM 303 O CYS A 21 -0.290 3.123 -1.385 1.00 0.00 O ATOM 304 CB CYS A 21 -0.082 0.212 -1.849 1.00 0.00 C ATOM 305 SG CYS A 21 -1.434 -0.365 -2.937 1.00 0.00 S ATOM 0 H CYS A 21 -2.459 1.623 -1.055 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.174 0.335 0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.543 0.912 -2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.547 -0.639 -1.587 1.00 0.00 H new ATOM 310 N ASP A 22 0.675 2.607 0.582 1.00 0.00 N ATOM 311 CA ASP A 22 1.332 3.891 0.773 1.00 0.00 C ATOM 312 C ASP A 22 2.497 3.707 1.740 1.00 0.00 C ATOM 313 O ASP A 22 2.779 2.583 2.162 1.00 0.00 O ATOM 314 CB ASP A 22 0.335 4.928 1.314 1.00 0.00 C ATOM 315 CG ASP A 22 0.924 6.321 1.437 1.00 0.00 C ATOM 316 OD1 ASP A 22 1.786 6.686 0.611 1.00 0.00 O ATOM 317 OD2 ASP A 22 0.546 7.045 2.375 1.00 0.00 O ATOM 0 H ASP A 22 0.816 1.955 1.354 1.00 0.00 H new ATOM 0 HA ASP A 22 1.708 4.258 -0.182 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.533 4.965 0.656 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.021 4.604 2.292 1.00 0.00 H new ATOM 322 N GLU A 23 3.152 4.797 2.108 1.00 0.00 N ATOM 323 CA GLU A 23 4.057 4.796 3.245 1.00 0.00 C ATOM 324 C GLU A 23 3.240 4.627 4.530 1.00 0.00 C ATOM 325 O GLU A 23 3.681 4.000 5.488 1.00 0.00 O ATOM 326 CB GLU A 23 4.867 6.098 3.280 1.00 0.00 C ATOM 327 CG GLU A 23 5.513 6.393 4.624 1.00 0.00 C ATOM 328 CD GLU A 23 6.946 5.910 4.712 1.00 0.00 C ATOM 329 OE1 GLU A 23 7.600 5.764 3.656 1.00 0.00 O ATOM 330 OE2 GLU A 23 7.432 5.689 5.842 1.00 0.00 O ATOM 0 H GLU A 23 3.073 5.696 1.633 1.00 0.00 H new ATOM 0 HA GLU A 23 4.760 3.968 3.156 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.645 6.049 2.518 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.212 6.928 3.014 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.486 7.467 4.806 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.928 5.921 5.413 1.00 0.00 H new ATOM 337 N LEU A 24 2.019 5.164 4.516 1.00 0.00 N ATOM 338 CA LEU A 24 1.124 5.092 5.668 1.00 0.00 C ATOM 339 C LEU A 24 0.449 3.726 5.778 1.00 0.00 C ATOM 340 O LEU A 24 -0.439 3.537 6.613 1.00 0.00 O ATOM 341 CB LEU A 24 0.047 6.173 5.571 1.00 0.00 C ATOM 342 CG LEU A 24 0.482 7.570 6.003 1.00 0.00 C ATOM 343 CD1 LEU A 24 -0.487 8.616 5.479 1.00 0.00 C ATOM 344 CD2 LEU A 24 0.591 7.652 7.517 1.00 0.00 C ATOM 0 H LEU A 24 1.627 5.656 3.713 1.00 0.00 H new ATOM 0 HA LEU A 24 1.733 5.249 6.558 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.303 6.222 4.540 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.804 5.871 6.182 1.00 0.00 H new ATOM 0 HG LEU A 24 1.466 7.770 5.578 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.161 9.606 5.797 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.513 8.575 4.390 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.484 8.419 5.873 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.902 8.656 7.806 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.378 7.430 7.964 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.327 6.929 7.869 1.00 0.00 H new ATOM 356 N CYS A 25 0.861 2.776 4.947 1.00 0.00 N ATOM 357 CA CYS A 25 0.258 1.448 4.959 1.00 0.00 C ATOM 358 C CYS A 25 0.545 0.748 6.285 1.00 0.00 C ATOM 359 O CYS A 25 -0.300 0.016 6.804 1.00 0.00 O ATOM 360 CB CYS A 25 0.766 0.613 3.772 1.00 0.00 C ATOM 361 SG CYS A 25 1.968 -0.688 4.204 1.00 0.00 S ATOM 0 H CYS A 25 1.605 2.899 4.260 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.822 1.554 4.857 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.089 0.148 3.282 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.225 1.284 3.045 1.00 0.00 H new ATOM 366 N SER A 26 1.718 1.018 6.849 1.00 0.00 N ATOM 367 CA SER A 26 2.114 0.446 8.125 1.00 0.00 C ATOM 368 C SER A 26 1.325 1.084 9.268 1.00 0.00 C ATOM 369 O SER A 26 1.104 0.466 10.307 1.00 0.00 O ATOM 370 CB SER A 26 3.612 0.666 8.323 1.00 0.00 C ATOM 371 OG SER A 26 4.149 1.400 7.233 1.00 0.00 O ATOM 0 H SER A 26 2.415 1.636 6.435 1.00 0.00 H new ATOM 0 HA SER A 26 1.899 -0.623 8.126 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.788 1.204 9.255 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.120 -0.295 8.409 1.00 0.00 H new ATOM 0 HG SER A 26 5.109 1.536 7.372 1.00 0.00 H new ATOM 377 N TYR A 27 0.889 2.320 9.055 1.00 0.00 N ATOM 378 CA TYR A 27 0.135 3.052 10.065 1.00 0.00 C ATOM 379 C TYR A 27 -1.238 2.418 10.275 1.00 0.00 C ATOM 380 O TYR A 27 -1.682 2.243 11.409 1.00 0.00 O ATOM 381 CB TYR A 27 -0.006 4.527 9.658 1.00 0.00 C ATOM 382 CG TYR A 27 -1.032 5.298 10.467 1.00 0.00 C ATOM 383 CD1 TYR A 27 -0.842 5.537 11.823 1.00 0.00 C ATOM 384 CD2 TYR A 27 -2.197 5.776 9.877 1.00 0.00 C ATOM 385 CE1 TYR A 27 -1.782 6.228 12.563 1.00 0.00 C ATOM 386 CE2 TYR A 27 -3.138 6.470 10.610 1.00 0.00 C ATOM 387 CZ TYR A 27 -2.926 6.690 11.951 1.00 0.00 C ATOM 388 OH TYR A 27 -3.867 7.370 12.689 1.00 0.00 O ATOM 0 H TYR A 27 1.045 2.837 8.190 1.00 0.00 H new ATOM 0 HA TYR A 27 0.680 3.003 11.008 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.963 5.015 9.761 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.278 4.577 8.604 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.055 5.177 12.306 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.369 5.601 8.825 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.621 6.405 13.616 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.035 6.838 10.134 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.613 7.629 12.109 1.00 0.00 H new ATOM 398 N TYR A 28 -1.898 2.064 9.182 1.00 0.00 N ATOM 399 CA TYR A 28 -3.213 1.431 9.258 1.00 0.00 C ATOM 400 C TYR A 28 -3.072 -0.077 9.419 1.00 0.00 C ATOM 401 O TYR A 28 -4.024 -0.764 9.789 1.00 0.00 O ATOM 402 CB TYR A 28 -4.032 1.737 7.999 1.00 0.00 C ATOM 403 CG TYR A 28 -4.417 3.193 7.851 1.00 0.00 C ATOM 404 CD1 TYR A 28 -3.560 4.095 7.238 1.00 0.00 C ATOM 405 CD2 TYR A 28 -5.640 3.662 8.312 1.00 0.00 C ATOM 406 CE1 TYR A 28 -3.907 5.424 7.091 1.00 0.00 C ATOM 407 CE2 TYR A 28 -5.995 4.990 8.172 1.00 0.00 C ATOM 408 CZ TYR A 28 -5.124 5.867 7.558 1.00 0.00 C ATOM 409 OH TYR A 28 -5.470 7.187 7.408 1.00 0.00 O ATOM 0 H TYR A 28 -1.549 2.202 8.234 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.732 1.836 10.127 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.459 1.433 7.123 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.939 1.132 8.012 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.605 3.752 6.869 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.326 2.977 8.788 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.227 6.112 6.612 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -6.948 5.340 8.541 1.00 0.00 H new ATOM 0 HH TYR A 28 -6.360 7.337 7.789 1.00 0.00 H new ATOM 419 N GLN A 29 -1.868 -0.577 9.130 1.00 0.00 N ATOM 420 CA GLN A 29 -1.566 -2.005 9.193 1.00 0.00 C ATOM 421 C GLN A 29 -2.447 -2.783 8.222 1.00 0.00 C ATOM 422 O GLN A 29 -2.913 -3.884 8.522 1.00 0.00 O ATOM 423 CB GLN A 29 -1.741 -2.535 10.620 1.00 0.00 C ATOM 424 CG GLN A 29 -0.444 -2.598 11.405 1.00 0.00 C ATOM 425 CD GLN A 29 0.481 -3.694 10.916 1.00 0.00 C ATOM 426 OE1 GLN A 29 0.039 -4.700 10.361 1.00 0.00 O ATOM 427 NE2 GLN A 29 1.774 -3.508 11.115 1.00 0.00 N ATOM 0 H GLN A 29 -1.076 -0.001 8.846 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.525 -2.145 8.902 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.448 -1.898 11.152 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.180 -3.532 10.578 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.067 -1.638 11.333 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.669 -2.761 12.459 1.00 0.00 H new ATOM 0 HE21 GLN A 29 2.102 -2.661 11.579 1.00 0.00 H new ATOM 0 HE22 GLN A 29 2.444 -4.212 10.805 1.00 0.00 H new ATOM 436 N SER A 30 -2.675 -2.196 7.057 1.00 0.00 N ATOM 437 CA SER A 30 -3.533 -2.796 6.049 1.00 0.00 C ATOM 438 C SER A 30 -3.012 -2.478 4.654 1.00 0.00 C ATOM 439 O SER A 30 -3.575 -1.653 3.945 1.00 0.00 O ATOM 440 CB SER A 30 -4.968 -2.283 6.202 1.00 0.00 C ATOM 441 OG SER A 30 -5.387 -2.311 7.557 1.00 0.00 O ATOM 0 H SER A 30 -2.274 -1.298 6.786 1.00 0.00 H new ATOM 0 HA SER A 30 -3.528 -3.877 6.188 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.034 -1.264 5.820 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.640 -2.894 5.599 1.00 0.00 H new ATOM 0 HG SER A 30 -4.883 -1.644 8.069 1.00 0.00 H new ATOM 447 N CYS A 31 -1.917 -3.112 4.276 1.00 0.00 N ATOM 448 CA CYS A 31 -1.360 -2.936 2.943 1.00 0.00 C ATOM 449 C CYS A 31 -1.736 -4.116 2.057 1.00 0.00 C ATOM 450 O CYS A 31 -2.054 -5.194 2.560 1.00 0.00 O ATOM 451 CB CYS A 31 0.163 -2.807 3.008 1.00 0.00 C ATOM 452 SG CYS A 31 0.805 -2.297 4.634 1.00 0.00 S ATOM 0 H CYS A 31 -1.394 -3.754 4.872 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.773 -2.021 2.518 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.609 -3.765 2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.487 -2.083 2.260 1.00 0.00 H new ATOM 457 N CYS A 32 -1.724 -3.900 0.747 1.00 0.00 N ATOM 458 CA CYS A 32 -1.966 -4.974 -0.209 1.00 0.00 C ATOM 459 C CYS A 32 -0.883 -6.043 -0.099 1.00 0.00 C ATOM 460 O CYS A 32 0.282 -5.734 0.161 1.00 0.00 O ATOM 461 CB CYS A 32 -1.999 -4.418 -1.636 1.00 0.00 C ATOM 462 SG CYS A 32 -3.194 -3.066 -1.879 1.00 0.00 S ATOM 0 H CYS A 32 -1.549 -2.989 0.322 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.931 -5.425 0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.003 -4.060 -1.898 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.238 -5.228 -2.325 1.00 0.00 H new ATOM 467 N THR A 33 -1.271 -7.293 -0.298 1.00 0.00 N ATOM 468 CA THR A 33 -0.332 -8.405 -0.255 1.00 0.00 C ATOM 469 C THR A 33 0.676 -8.321 -1.400 1.00 0.00 C ATOM 470 O THR A 33 1.801 -8.804 -1.288 1.00 0.00 O ATOM 471 CB THR A 33 -1.079 -9.749 -0.327 1.00 0.00 C ATOM 472 OG1 THR A 33 -2.422 -9.580 0.155 1.00 0.00 O ATOM 473 CG2 THR A 33 -0.371 -10.811 0.497 1.00 0.00 C ATOM 0 H THR A 33 -2.235 -7.565 -0.492 1.00 0.00 H new ATOM 0 HA THR A 33 0.207 -8.343 0.691 1.00 0.00 H new ATOM 0 HB THR A 33 -1.098 -10.077 -1.366 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.897 -10.436 0.107 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.920 -11.750 0.429 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.640 -10.953 0.116 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.325 -10.493 1.538 1.00 0.00 H new ATOM 481 N ASP A 34 0.267 -7.688 -2.492 1.00 0.00 N ATOM 482 CA ASP A 34 1.129 -7.534 -3.657 1.00 0.00 C ATOM 483 C ASP A 34 1.715 -6.126 -3.714 1.00 0.00 C ATOM 484 O ASP A 34 2.073 -5.631 -4.781 1.00 0.00 O ATOM 485 CB ASP A 34 0.345 -7.825 -4.937 1.00 0.00 C ATOM 486 CG ASP A 34 0.531 -9.245 -5.432 1.00 0.00 C ATOM 487 OD1 ASP A 34 1.643 -9.794 -5.292 1.00 0.00 O ATOM 488 OD2 ASP A 34 -0.441 -9.824 -5.962 1.00 0.00 O ATOM 0 H ASP A 34 -0.659 -7.272 -2.595 1.00 0.00 H new ATOM 0 HA ASP A 34 1.949 -8.247 -3.571 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.715 -7.644 -4.757 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.659 -7.130 -5.716 1.00 0.00 H new ATOM 493 N TYR A 35 1.840 -5.493 -2.551 1.00 0.00 N ATOM 494 CA TYR A 35 2.335 -4.124 -2.470 1.00 0.00 C ATOM 495 C TYR A 35 3.787 -4.080 -2.909 1.00 0.00 C ATOM 496 O TYR A 35 4.224 -3.156 -3.593 1.00 0.00 O ATOM 497 CB TYR A 35 2.174 -3.595 -1.036 1.00 0.00 C ATOM 498 CG TYR A 35 3.072 -2.433 -0.672 1.00 0.00 C ATOM 499 CD1 TYR A 35 2.942 -1.196 -1.291 1.00 0.00 C ATOM 500 CD2 TYR A 35 4.040 -2.571 0.315 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.743 -0.136 -0.938 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.853 -1.512 0.671 1.00 0.00 C ATOM 503 CZ TYR A 35 4.702 -0.296 0.040 1.00 0.00 C ATOM 504 OH TYR A 35 5.505 0.764 0.393 1.00 0.00 O ATOM 0 H TYR A 35 1.604 -5.908 -1.650 1.00 0.00 H new ATOM 0 HA TYR A 35 1.755 -3.484 -3.135 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.137 -3.291 -0.893 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.365 -4.413 -0.341 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.198 -1.065 -2.063 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.159 -3.522 0.812 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.622 0.820 -1.426 1.00 0.00 H new ATOM 0 HE2 TYR A 35 5.602 -1.636 1.439 1.00 0.00 H new ATOM 0 HH TYR A 35 6.126 0.484 1.097 1.00 0.00 H new ATOM 514 N THR A 36 4.526 -5.098 -2.531 1.00 0.00 N ATOM 515 CA THR A 36 5.918 -5.201 -2.894 1.00 0.00 C ATOM 516 C THR A 36 6.078 -5.578 -4.363 1.00 0.00 C ATOM 517 O THR A 36 7.015 -5.145 -5.025 1.00 0.00 O ATOM 518 CB THR A 36 6.604 -6.238 -2.002 1.00 0.00 C ATOM 519 OG1 THR A 36 5.607 -7.091 -1.416 1.00 0.00 O ATOM 520 CG2 THR A 36 7.386 -5.546 -0.907 1.00 0.00 C ATOM 0 H THR A 36 4.180 -5.874 -1.966 1.00 0.00 H new ATOM 0 HA THR A 36 6.388 -4.228 -2.747 1.00 0.00 H new ATOM 0 HB THR A 36 7.291 -6.833 -2.604 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.256 -6.673 -0.602 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.870 -6.293 -0.278 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.143 -4.901 -1.353 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.709 -4.945 -0.300 1.00 0.00 H new ATOM 528 N ALA A 37 5.148 -6.383 -4.860 1.00 0.00 N ATOM 529 CA ALA A 37 5.163 -6.816 -6.252 1.00 0.00 C ATOM 530 C ALA A 37 4.822 -5.671 -7.208 1.00 0.00 C ATOM 531 O ALA A 37 5.539 -5.423 -8.182 1.00 0.00 O ATOM 532 CB ALA A 37 4.192 -7.970 -6.450 1.00 0.00 C ATOM 0 H ALA A 37 4.368 -6.752 -4.316 1.00 0.00 H new ATOM 0 HA ALA A 37 6.175 -7.149 -6.484 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.211 -8.286 -7.493 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.484 -8.805 -5.813 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.185 -7.647 -6.187 1.00 0.00 H new ATOM 538 N GLU A 38 3.729 -4.980 -6.919 1.00 0.00 N ATOM 539 CA GLU A 38 3.211 -3.951 -7.812 1.00 0.00 C ATOM 540 C GLU A 38 3.834 -2.586 -7.539 1.00 0.00 C ATOM 541 O GLU A 38 4.241 -1.887 -8.466 1.00 0.00 O ATOM 542 CB GLU A 38 1.694 -3.860 -7.670 1.00 0.00 C ATOM 543 CG GLU A 38 0.949 -4.883 -8.508 1.00 0.00 C ATOM 544 CD GLU A 38 -0.156 -5.595 -7.748 1.00 0.00 C ATOM 545 OE1 GLU A 38 -0.466 -5.194 -6.607 1.00 0.00 O ATOM 546 OE2 GLU A 38 -0.727 -6.559 -8.305 1.00 0.00 O ATOM 0 H GLU A 38 3.181 -5.113 -6.069 1.00 0.00 H new ATOM 0 HA GLU A 38 3.476 -4.237 -8.830 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.426 -3.994 -6.622 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.369 -2.860 -7.957 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.520 -4.386 -9.378 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.658 -5.622 -8.881 1.00 0.00 H new ATOM 553 N CYS A 39 3.913 -2.202 -6.271 1.00 0.00 N ATOM 554 CA CYS A 39 4.370 -0.862 -5.921 1.00 0.00 C ATOM 555 C CYS A 39 5.890 -0.822 -5.771 1.00 0.00 C ATOM 556 O CYS A 39 6.530 0.158 -6.153 1.00 0.00 O ATOM 557 CB CYS A 39 3.662 -0.386 -4.648 1.00 0.00 C ATOM 558 SG CYS A 39 4.249 1.197 -3.977 1.00 0.00 S ATOM 0 H CYS A 39 3.670 -2.792 -5.475 1.00 0.00 H new ATOM 0 HA CYS A 39 4.112 -0.178 -6.730 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.595 -0.300 -4.856 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.777 -1.152 -3.881 1.00 0.00 H new ATOM 563 N LYS A 40 6.450 -1.900 -5.222 1.00 0.00 N ATOM 564 CA LYS A 40 7.903 -2.087 -5.148 1.00 0.00 C ATOM 565 C LYS A 40 8.594 -1.012 -4.304 1.00 0.00 C ATOM 566 O LYS A 40 9.102 -0.021 -4.829 1.00 0.00 O ATOM 567 CB LYS A 40 8.516 -2.109 -6.551 1.00 0.00 C ATOM 568 CG LYS A 40 8.417 -3.457 -7.245 1.00 0.00 C ATOM 569 CD LYS A 40 9.594 -4.349 -6.890 1.00 0.00 C ATOM 570 CE LYS A 40 9.404 -5.758 -7.423 1.00 0.00 C ATOM 571 NZ LYS A 40 10.694 -6.375 -7.825 1.00 0.00 N ATOM 0 H LYS A 40 5.913 -2.667 -4.817 1.00 0.00 H new ATOM 0 HA LYS A 40 8.067 -3.047 -4.658 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.020 -1.358 -7.165 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.565 -1.823 -6.483 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.487 -3.948 -6.959 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.382 -3.311 -8.325 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.510 -3.924 -7.300 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.714 -4.381 -5.807 1.00 0.00 H new ATOM 0 HE2 LYS A 40 8.929 -6.374 -6.660 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.730 -5.735 -8.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.522 -7.336 -8.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.136 -5.801 -8.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 11.328 -6.421 -7.002 1.00 0.00 H new ATOM 585 N PRO A 41 8.636 -1.205 -2.978 1.00 0.00 N ATOM 586 CA PRO A 41 9.348 -0.309 -2.059 1.00 0.00 C ATOM 587 C PRO A 41 10.827 -0.687 -1.903 1.00 0.00 C ATOM 588 O PRO A 41 11.419 -0.440 -0.849 1.00 0.00 O ATOM 589 CB PRO A 41 8.606 -0.541 -0.749 1.00 0.00 C ATOM 590 CG PRO A 41 8.237 -1.983 -0.804 1.00 0.00 C ATOM 591 CD PRO A 41 7.970 -2.299 -2.254 1.00 0.00 C ATOM 0 HA PRO A 41 9.357 0.725 -2.403 1.00 0.00 H new ATOM 0 HB2 PRO A 41 9.236 -0.321 0.113 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.725 0.095 -0.670 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.042 -2.605 -0.413 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.356 -2.182 -0.194 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.377 -3.271 -2.534 1.00 0.00 H new ATOM 0 HD3 PRO A 41 6.901 -2.328 -2.467 1.00 0.00 H new