USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 272 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 7 HIS : no HD1:sc= -0.133 X(o=-0.13,f=-0.011) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0356 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 12 LYS NZ :NH3+ 166:sc= 1.14 (180deg=1.01) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.675 F(o=-1.2,f=-0.68) USER MOD Single : A 18 SER OG : rot 180:sc= -0.438 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -4.7! C(o=-4.7!,f=-7.2!) USER MOD Single : A 34 LYS NZ :NH3+ 169:sc= -0.0146 (180deg=-0.146) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -163:sc= 1.15 (180deg=0.815) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 12.298 4.883 -2.802 1.00 0.00 N ATOM 87 CA HIS A 7 11.031 5.500 -2.454 1.00 0.00 C ATOM 88 C HIS A 7 10.090 4.466 -1.866 1.00 0.00 C ATOM 89 O HIS A 7 9.443 3.712 -2.589 1.00 0.00 O ATOM 90 CB HIS A 7 10.384 6.162 -3.671 1.00 0.00 C ATOM 91 CG HIS A 7 11.073 7.414 -4.105 1.00 0.00 C ATOM 92 ND1 HIS A 7 11.723 7.541 -5.313 1.00 0.00 N ATOM 93 CD2 HIS A 7 11.209 8.602 -3.478 1.00 0.00 C ATOM 94 CE1 HIS A 7 12.233 8.755 -5.408 1.00 0.00 C ATOM 95 NE2 HIS A 7 11.934 9.418 -4.309 1.00 0.00 N ATOM 0 HA HIS A 7 11.227 6.273 -1.711 1.00 0.00 H new ATOM 0 HB2 HIS A 7 10.378 5.454 -4.500 1.00 0.00 H new ATOM 0 HB3 HIS A 7 9.344 6.391 -3.440 1.00 0.00 H new ATOM 0 HD2 HIS A 7 10.820 8.861 -2.504 1.00 0.00 H new ATOM 0 HE1 HIS A 7 12.799 9.139 -6.244 1.00 0.00 H new ATOM 0 HE2 HIS A 7 12.199 10.382 -4.109 1.00 0.00 H new ATOM 104 N THR A 8 10.021 4.445 -0.549 1.00 0.00 N ATOM 105 CA THR A 8 9.185 3.503 0.166 1.00 0.00 C ATOM 106 C THR A 8 7.701 3.794 -0.038 1.00 0.00 C ATOM 107 O THR A 8 7.325 4.678 -0.811 1.00 0.00 O ATOM 108 CB THR A 8 9.510 3.528 1.667 1.00 0.00 C ATOM 109 OG1 THR A 8 9.629 4.888 2.110 1.00 0.00 O ATOM 110 CG2 THR A 8 10.801 2.778 1.955 1.00 0.00 C ATOM 0 H THR A 8 10.543 5.081 0.054 1.00 0.00 H new ATOM 0 HA THR A 8 9.397 2.513 -0.238 1.00 0.00 H new ATOM 0 HB THR A 8 8.700 3.036 2.206 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.835 4.903 3.068 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.010 2.810 3.024 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.698 1.741 1.636 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.622 3.245 1.411 1.00 0.00 H new ATOM 118 N CYS A 9 6.861 3.066 0.667 1.00 0.00 N ATOM 119 CA CYS A 9 5.428 3.217 0.513 1.00 0.00 C ATOM 120 C CYS A 9 4.903 4.204 1.535 1.00 0.00 C ATOM 121 O CYS A 9 4.501 5.325 1.188 1.00 0.00 O ATOM 122 CB CYS A 9 4.728 1.866 0.688 1.00 0.00 C ATOM 123 SG CYS A 9 5.109 0.650 -0.611 1.00 0.00 S ATOM 0 H CYS A 9 7.144 2.365 1.351 1.00 0.00 H new ATOM 0 HA CYS A 9 5.221 3.592 -0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.009 1.447 1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.651 2.029 0.712 1.00 0.00 H new ATOM 128 N GLN A 10 4.931 3.803 2.795 1.00 0.00 N ATOM 129 CA GLN A 10 4.473 4.670 3.859 1.00 0.00 C ATOM 130 C GLN A 10 5.572 5.667 4.185 1.00 0.00 C ATOM 131 O GLN A 10 6.547 5.335 4.859 1.00 0.00 O ATOM 132 CB GLN A 10 4.095 3.835 5.086 1.00 0.00 C ATOM 133 CG GLN A 10 5.109 2.751 5.416 1.00 0.00 C ATOM 134 CD GLN A 10 4.582 1.723 6.390 1.00 0.00 C ATOM 135 OE1 GLN A 10 3.746 2.020 7.246 1.00 0.00 O ATOM 136 NE2 GLN A 10 5.069 0.502 6.265 1.00 0.00 N ATOM 0 H GLN A 10 5.264 2.889 3.101 1.00 0.00 H new ATOM 0 HA GLN A 10 3.584 5.217 3.545 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.988 4.496 5.946 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.123 3.373 4.916 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.409 2.250 4.496 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.003 3.213 5.834 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.760 0.300 5.542 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.754 -0.239 6.891 1.00 0.00 H new ATOM 145 N ASP A 11 5.369 6.891 3.711 1.00 0.00 N ATOM 146 CA ASP A 11 6.342 7.978 3.808 1.00 0.00 C ATOM 147 C ASP A 11 6.028 8.990 2.714 1.00 0.00 C ATOM 148 O ASP A 11 5.938 10.192 2.966 1.00 0.00 O ATOM 149 CB ASP A 11 7.791 7.487 3.639 1.00 0.00 C ATOM 150 CG ASP A 11 8.812 8.550 4.001 1.00 0.00 C ATOM 151 OD1 ASP A 11 9.190 9.347 3.120 1.00 0.00 O ATOM 152 OD2 ASP A 11 9.248 8.592 5.172 1.00 0.00 O ATOM 0 H ASP A 11 4.507 7.163 3.239 1.00 0.00 H new ATOM 0 HA ASP A 11 6.265 8.420 4.801 1.00 0.00 H new ATOM 0 HB2 ASP A 11 7.949 6.609 4.265 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.947 7.175 2.606 1.00 0.00 H new ATOM 157 N LYS A 12 5.862 8.487 1.489 1.00 0.00 N ATOM 158 CA LYS A 12 5.485 9.327 0.361 1.00 0.00 C ATOM 159 C LYS A 12 3.991 9.232 0.096 1.00 0.00 C ATOM 160 O LYS A 12 3.348 10.211 -0.281 1.00 0.00 O ATOM 161 CB LYS A 12 6.210 8.865 -0.912 1.00 0.00 C ATOM 162 CG LYS A 12 7.731 8.900 -0.855 1.00 0.00 C ATOM 163 CD LYS A 12 8.304 7.890 0.120 1.00 0.00 C ATOM 164 CE LYS A 12 9.819 7.943 0.164 1.00 0.00 C ATOM 165 NZ LYS A 12 10.318 9.211 0.756 1.00 0.00 N ATOM 0 H LYS A 12 5.984 7.501 1.257 1.00 0.00 H new ATOM 0 HA LYS A 12 5.760 10.352 0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.897 7.846 -1.137 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.881 9.490 -1.742 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.132 8.706 -1.850 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.057 9.900 -0.569 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.905 8.080 1.116 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.984 6.888 -0.165 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.194 7.100 0.745 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.214 7.835 -0.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.328 9.113 0.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.191 9.986 0.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.785 9.422 1.624 1.00 0.00 H new ATOM 179 N GLY A 13 3.446 8.046 0.302 1.00 0.00 N ATOM 180 CA GLY A 13 2.056 7.806 -0.011 1.00 0.00 C ATOM 181 C GLY A 13 1.267 7.285 1.157 1.00 0.00 C ATOM 182 O GLY A 13 0.658 8.044 1.913 1.00 0.00 O ATOM 0 H GLY A 13 3.944 7.241 0.682 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.604 8.734 -0.362 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.993 7.091 -0.831 1.00 0.00 H new ATOM 186 N GLY A 14 1.290 5.977 1.302 1.00 0.00 N ATOM 187 CA GLY A 14 0.507 5.333 2.321 1.00 0.00 C ATOM 188 C GLY A 14 1.041 3.973 2.688 1.00 0.00 C ATOM 189 O GLY A 14 2.124 3.587 2.266 1.00 0.00 O ATOM 0 H GLY A 14 1.844 5.344 0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.486 5.963 3.210 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.522 5.234 1.975 1.00 0.00 H new ATOM 193 N HIS A 15 0.246 3.225 3.422 1.00 0.00 N ATOM 194 CA HIS A 15 0.703 1.992 4.041 1.00 0.00 C ATOM 195 C HIS A 15 0.510 0.811 3.100 1.00 0.00 C ATOM 196 O HIS A 15 -0.316 0.852 2.191 1.00 0.00 O ATOM 197 CB HIS A 15 -0.060 1.746 5.350 1.00 0.00 C ATOM 198 CG HIS A 15 -1.457 1.241 5.166 1.00 0.00 C ATOM 199 ND1 HIS A 15 -2.494 1.737 4.451 1.00 0.00 N flip ATOM 200 CD2 HIS A 15 -1.920 0.091 5.764 1.00 0.00 C flip ATOM 201 CE1 HIS A 15 -3.548 0.885 4.631 1.00 0.00 C flip ATOM 202 NE2 HIS A 15 -3.175 -0.100 5.426 1.00 0.00 N flip ATOM 0 H HIS A 15 -0.731 3.450 3.608 1.00 0.00 H new ATOM 0 HA HIS A 15 1.767 2.091 4.258 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.497 1.027 5.951 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -0.095 2.677 5.916 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.342 -0.553 6.410 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.528 1.000 4.193 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -3.762 -0.878 5.727 1.00 0.00 H new ATOM 211 N CYS A 16 1.273 -0.236 3.339 1.00 0.00 N ATOM 212 CA CYS A 16 1.228 -1.423 2.505 1.00 0.00 C ATOM 213 C CYS A 16 0.020 -2.273 2.860 1.00 0.00 C ATOM 214 O CYS A 16 -0.233 -2.547 4.034 1.00 0.00 O ATOM 215 CB CYS A 16 2.510 -2.231 2.685 1.00 0.00 C ATOM 216 SG CYS A 16 4.024 -1.287 2.309 1.00 0.00 S ATOM 0 H CYS A 16 1.938 -0.290 4.111 1.00 0.00 H new ATOM 0 HA CYS A 16 1.143 -1.118 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.562 -2.591 3.712 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.470 -3.109 2.041 1.00 0.00 H new ATOM 221 N VAL A 17 -0.731 -2.673 1.847 1.00 0.00 N ATOM 222 CA VAL A 17 -1.901 -3.503 2.056 1.00 0.00 C ATOM 223 C VAL A 17 -1.773 -4.802 1.287 1.00 0.00 C ATOM 224 O VAL A 17 -1.259 -4.835 0.167 1.00 0.00 O ATOM 225 CB VAL A 17 -3.212 -2.783 1.653 1.00 0.00 C ATOM 226 CG1 VAL A 17 -3.385 -1.497 2.442 1.00 0.00 C ATOM 227 CG2 VAL A 17 -3.259 -2.502 0.155 1.00 0.00 C ATOM 0 H VAL A 17 -0.549 -2.435 0.872 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.954 -3.714 3.124 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.040 -3.451 1.892 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.312 -1.008 2.142 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.423 -1.726 3.507 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.544 -0.832 2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.193 -1.996 -0.091 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.418 -1.867 -0.123 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.200 -3.442 -0.394 1.00 0.00 H new ATOM 237 N SER A 18 -2.214 -5.869 1.922 1.00 0.00 N ATOM 238 CA SER A 18 -2.164 -7.186 1.336 1.00 0.00 C ATOM 239 C SER A 18 -3.181 -7.281 0.201 1.00 0.00 C ATOM 240 O SER A 18 -4.179 -6.560 0.205 1.00 0.00 O ATOM 241 CB SER A 18 -2.428 -8.231 2.420 1.00 0.00 C ATOM 242 OG SER A 18 -3.775 -8.207 2.862 1.00 0.00 O ATOM 0 H SER A 18 -2.617 -5.844 2.859 1.00 0.00 H new ATOM 0 HA SER A 18 -1.176 -7.375 0.915 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.190 -9.222 2.034 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.765 -8.051 3.266 1.00 0.00 H new ATOM 0 HG SER A 18 -3.905 -8.890 3.553 1.00 0.00 H new ATOM 248 N PRO A 19 -2.903 -8.128 -0.810 1.00 0.00 N ATOM 249 CA PRO A 19 -3.736 -8.275 -2.021 1.00 0.00 C ATOM 250 C PRO A 19 -5.174 -8.765 -1.766 1.00 0.00 C ATOM 251 O PRO A 19 -5.754 -9.464 -2.598 1.00 0.00 O ATOM 252 CB PRO A 19 -2.977 -9.317 -2.852 1.00 0.00 C ATOM 253 CG PRO A 19 -2.119 -10.031 -1.872 1.00 0.00 C ATOM 254 CD PRO A 19 -1.720 -8.992 -0.871 1.00 0.00 C ATOM 0 HA PRO A 19 -3.871 -7.305 -2.500 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.663 -10.002 -3.350 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.379 -8.843 -3.630 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.661 -10.849 -1.396 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.246 -10.467 -2.357 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.490 -9.432 0.099 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.834 -8.443 -1.189 1.00 0.00 H new ATOM 262 N LYS A 20 -5.737 -8.404 -0.627 1.00 0.00 N ATOM 263 CA LYS A 20 -7.124 -8.716 -0.312 1.00 0.00 C ATOM 264 C LYS A 20 -7.724 -7.581 0.522 1.00 0.00 C ATOM 265 O LYS A 20 -8.763 -7.730 1.163 1.00 0.00 O ATOM 266 CB LYS A 20 -7.209 -10.053 0.435 1.00 0.00 C ATOM 267 CG LYS A 20 -8.627 -10.584 0.615 1.00 0.00 C ATOM 268 CD LYS A 20 -9.320 -10.822 -0.718 1.00 0.00 C ATOM 269 CE LYS A 20 -10.739 -11.325 -0.515 1.00 0.00 C ATOM 270 NZ LYS A 20 -11.423 -11.612 -1.803 1.00 0.00 N ATOM 0 H LYS A 20 -5.249 -7.888 0.105 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.696 -8.811 -1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.622 -10.795 -0.105 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.750 -9.937 1.417 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.596 -11.516 1.179 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.208 -9.874 1.204 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.338 -9.896 -1.292 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.754 -11.548 -1.301 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.718 -12.230 0.093 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.310 -10.581 0.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.388 -11.952 -1.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.467 -10.744 -2.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.894 -12.341 -2.322 1.00 0.00 H new ATOM 284 N ILE A 21 -7.046 -6.443 0.507 1.00 0.00 N ATOM 285 CA ILE A 21 -7.486 -5.268 1.246 1.00 0.00 C ATOM 286 C ILE A 21 -8.068 -4.231 0.291 1.00 0.00 C ATOM 287 O ILE A 21 -7.587 -4.074 -0.835 1.00 0.00 O ATOM 288 CB ILE A 21 -6.307 -4.626 2.018 1.00 0.00 C ATOM 289 CG1 ILE A 21 -5.663 -5.638 2.968 1.00 0.00 C ATOM 290 CG2 ILE A 21 -6.763 -3.396 2.793 1.00 0.00 C ATOM 291 CD1 ILE A 21 -6.591 -6.139 4.052 1.00 0.00 C ATOM 0 H ILE A 21 -6.180 -6.308 -0.015 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.248 -5.589 1.956 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.563 -4.314 1.285 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.305 -6.489 2.388 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.790 -5.180 3.434 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.914 -2.966 3.325 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.168 -2.659 2.100 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.533 -3.682 3.509 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.061 -6.852 4.684 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.930 -5.299 4.658 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.452 -6.628 3.596 1.00 0.00 H new ATOM 303 N ARG A 22 -9.116 -3.546 0.731 1.00 0.00 N ATOM 304 CA ARG A 22 -9.673 -2.442 -0.032 1.00 0.00 C ATOM 305 C ARG A 22 -8.694 -1.277 -0.051 1.00 0.00 C ATOM 306 O ARG A 22 -8.051 -0.975 0.954 1.00 0.00 O ATOM 307 CB ARG A 22 -10.999 -1.975 0.554 1.00 0.00 C ATOM 308 CG ARG A 22 -10.867 -1.402 1.947 1.00 0.00 C ATOM 309 CD ARG A 22 -12.175 -0.812 2.416 1.00 0.00 C ATOM 310 NE ARG A 22 -12.496 0.428 1.709 1.00 0.00 N ATOM 311 CZ ARG A 22 -13.499 1.242 2.039 1.00 0.00 C ATOM 312 NH1 ARG A 22 -14.256 0.983 3.099 1.00 0.00 N ATOM 313 NH2 ARG A 22 -13.738 2.323 1.309 1.00 0.00 N ATOM 0 H ARG A 22 -9.595 -3.737 1.611 1.00 0.00 H new ATOM 0 HA ARG A 22 -9.850 -2.796 -1.048 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.433 -1.221 -0.102 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -11.694 -2.815 0.578 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.549 -2.184 2.637 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.094 -0.634 1.956 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -12.976 -1.535 2.263 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.122 -0.617 3.487 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.915 0.687 0.912 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.072 0.156 3.667 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.021 1.611 3.345 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.155 2.530 0.498 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.505 2.948 1.559 1.00 0.00 H new ATOM 327 N CYS A 23 -8.575 -0.637 -1.192 1.00 0.00 N ATOM 328 CA CYS A 23 -7.688 0.498 -1.330 1.00 0.00 C ATOM 329 C CYS A 23 -8.445 1.706 -1.856 1.00 0.00 C ATOM 330 O CYS A 23 -9.190 1.606 -2.833 1.00 0.00 O ATOM 331 CB CYS A 23 -6.542 0.160 -2.282 1.00 0.00 C ATOM 332 SG CYS A 23 -5.152 1.333 -2.183 1.00 0.00 S ATOM 0 H CYS A 23 -9.083 -0.884 -2.041 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.282 0.735 -0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.178 -0.843 -2.060 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.921 0.142 -3.304 1.00 0.00 H new ATOM 337 N LEU A 24 -8.256 2.846 -1.207 1.00 0.00 N ATOM 338 CA LEU A 24 -8.884 4.078 -1.650 1.00 0.00 C ATOM 339 C LEU A 24 -8.086 4.691 -2.784 1.00 0.00 C ATOM 340 O LEU A 24 -8.619 4.934 -3.865 1.00 0.00 O ATOM 341 CB LEU A 24 -9.034 5.076 -0.499 1.00 0.00 C ATOM 342 CG LEU A 24 -10.329 4.952 0.315 1.00 0.00 C ATOM 343 CD1 LEU A 24 -11.543 5.126 -0.581 1.00 0.00 C ATOM 344 CD2 LEU A 24 -10.393 3.617 1.039 1.00 0.00 C ATOM 0 H LEU A 24 -7.674 2.941 -0.375 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.884 3.836 -2.009 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.187 4.955 0.177 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.976 6.086 -0.906 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.332 5.745 1.063 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.451 5.035 0.015 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.513 6.111 -1.048 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.538 4.358 -1.354 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.321 3.556 1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.360 2.806 0.311 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.545 3.530 1.718 1.00 0.00 H new ATOM 356 N GLU A 25 -6.804 4.924 -2.554 1.00 0.00 N ATOM 357 CA GLU A 25 -5.952 5.443 -3.604 1.00 0.00 C ATOM 358 C GLU A 25 -4.663 4.640 -3.676 1.00 0.00 C ATOM 359 O GLU A 25 -3.889 4.608 -2.721 1.00 0.00 O ATOM 360 CB GLU A 25 -5.649 6.920 -3.365 1.00 0.00 C ATOM 361 CG GLU A 25 -4.983 7.595 -4.551 1.00 0.00 C ATOM 362 CD GLU A 25 -4.738 9.069 -4.327 1.00 0.00 C ATOM 363 OE1 GLU A 25 -3.560 9.474 -4.240 1.00 0.00 O ATOM 364 OE2 GLU A 25 -5.724 9.833 -4.239 1.00 0.00 O ATOM 0 H GLU A 25 -6.338 4.764 -1.661 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.475 5.351 -4.556 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.578 7.442 -3.133 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.003 7.015 -2.492 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.033 7.101 -4.758 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.608 7.466 -5.434 1.00 0.00 H new ATOM 371 N GLU A 26 -4.440 3.977 -4.799 1.00 0.00 N ATOM 372 CA GLU A 26 -3.241 3.176 -4.963 1.00 0.00 C ATOM 373 C GLU A 26 -2.035 4.064 -5.215 1.00 0.00 C ATOM 374 O GLU A 26 -2.078 4.996 -6.021 1.00 0.00 O ATOM 375 CB GLU A 26 -3.399 2.159 -6.090 1.00 0.00 C ATOM 376 CG GLU A 26 -4.452 1.102 -5.806 1.00 0.00 C ATOM 377 CD GLU A 26 -4.494 0.018 -6.862 1.00 0.00 C ATOM 378 OE1 GLU A 26 -5.526 -0.112 -7.551 1.00 0.00 O ATOM 379 OE2 GLU A 26 -3.497 -0.720 -7.006 1.00 0.00 O ATOM 0 H GLU A 26 -5.068 3.978 -5.603 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.082 2.625 -4.036 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.660 2.684 -7.009 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.441 1.669 -6.264 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.253 0.649 -4.835 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.430 1.578 -5.741 1.00 0.00 H new ATOM 386 N GLN A 27 -0.971 3.764 -4.506 1.00 0.00 N ATOM 387 CA GLN A 27 0.254 4.534 -4.563 1.00 0.00 C ATOM 388 C GLN A 27 1.415 3.594 -4.876 1.00 0.00 C ATOM 389 O GLN A 27 1.353 2.393 -4.565 1.00 0.00 O ATOM 390 CB GLN A 27 0.470 5.223 -3.210 1.00 0.00 C ATOM 391 CG GLN A 27 0.878 6.684 -3.297 1.00 0.00 C ATOM 392 CD GLN A 27 2.277 6.873 -3.838 1.00 0.00 C ATOM 393 OE1 GLN A 27 2.468 7.033 -5.038 1.00 0.00 O ATOM 394 NE2 GLN A 27 3.264 6.837 -2.955 1.00 0.00 N ATOM 0 H GLN A 27 -0.930 2.971 -3.866 1.00 0.00 H new ATOM 0 HA GLN A 27 0.194 5.294 -5.342 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.450 5.151 -2.631 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.237 4.678 -2.659 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.172 7.216 -3.935 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.813 7.134 -2.306 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.058 6.702 -1.965 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.230 6.945 -3.265 1.00 0.00 H new ATOM 403 N LEU A 28 2.456 4.119 -5.504 1.00 0.00 N ATOM 404 CA LEU A 28 3.613 3.318 -5.835 1.00 0.00 C ATOM 405 C LEU A 28 4.704 3.510 -4.789 1.00 0.00 C ATOM 406 O LEU A 28 4.958 4.627 -4.333 1.00 0.00 O ATOM 407 CB LEU A 28 4.141 3.665 -7.233 1.00 0.00 C ATOM 408 CG LEU A 28 5.085 4.868 -7.333 1.00 0.00 C ATOM 409 CD1 LEU A 28 5.839 4.824 -8.646 1.00 0.00 C ATOM 410 CD2 LEU A 28 4.327 6.181 -7.217 1.00 0.00 C ATOM 0 H LEU A 28 2.519 5.095 -5.792 1.00 0.00 H new ATOM 0 HA LEU A 28 3.313 2.270 -5.840 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.660 2.791 -7.627 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.286 3.848 -7.884 1.00 0.00 H new ATOM 0 HG LEU A 28 5.790 4.811 -6.504 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.508 5.682 -8.710 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.422 3.905 -8.700 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.130 4.854 -9.474 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.027 7.013 -7.292 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.594 6.250 -8.021 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.816 6.222 -6.255 1.00 0.00 H new ATOM 422 N GLY A 29 5.322 2.414 -4.391 1.00 0.00 N ATOM 423 CA GLY A 29 6.376 2.472 -3.406 1.00 0.00 C ATOM 424 C GLY A 29 7.074 1.141 -3.266 1.00 0.00 C ATOM 425 O GLY A 29 6.859 0.238 -4.078 1.00 0.00 O ATOM 0 H GLY A 29 5.111 1.477 -4.735 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.100 3.236 -3.690 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.960 2.769 -2.443 1.00 0.00 H new ATOM 429 N LEU A 30 7.899 1.013 -2.243 1.00 0.00 N ATOM 430 CA LEU A 30 8.605 -0.231 -1.984 1.00 0.00 C ATOM 431 C LEU A 30 8.047 -0.941 -0.756 1.00 0.00 C ATOM 432 O LEU A 30 8.364 -0.589 0.384 1.00 0.00 O ATOM 433 CB LEU A 30 10.104 0.019 -1.796 1.00 0.00 C ATOM 434 CG LEU A 30 10.951 0.074 -3.075 1.00 0.00 C ATOM 435 CD1 LEU A 30 10.850 -1.229 -3.851 1.00 0.00 C ATOM 436 CD2 LEU A 30 10.547 1.251 -3.942 1.00 0.00 C ATOM 0 H LEU A 30 8.098 1.758 -1.575 1.00 0.00 H new ATOM 0 HA LEU A 30 8.458 -0.872 -2.853 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.229 0.961 -1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.504 -0.766 -1.155 1.00 0.00 H new ATOM 0 HG LEU A 30 11.992 0.212 -2.782 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.459 -1.164 -4.753 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.207 -2.051 -3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.811 -1.408 -4.127 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.162 1.268 -4.842 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.498 1.154 -4.221 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.691 2.178 -3.387 1.00 0.00 H new ATOM 448 N CYS A 31 7.202 -1.927 -1.000 1.00 0.00 N ATOM 449 CA CYS A 31 6.717 -2.803 0.051 1.00 0.00 C ATOM 450 C CYS A 31 7.421 -4.140 -0.067 1.00 0.00 C ATOM 451 O CYS A 31 7.430 -4.738 -1.145 1.00 0.00 O ATOM 452 CB CYS A 31 5.212 -3.020 -0.065 1.00 0.00 C ATOM 453 SG CYS A 31 4.230 -1.491 0.080 1.00 0.00 S ATOM 0 H CYS A 31 6.835 -2.142 -1.927 1.00 0.00 H new ATOM 0 HA CYS A 31 6.924 -2.340 1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.996 -3.489 -1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.895 -3.718 0.710 1.00 0.00 H new ATOM 458 N PRO A 32 8.035 -4.639 1.005 1.00 0.00 N ATOM 459 CA PRO A 32 8.744 -5.895 0.945 1.00 0.00 C ATOM 460 C PRO A 32 7.906 -7.039 1.495 1.00 0.00 C ATOM 461 O PRO A 32 7.893 -7.268 2.700 1.00 0.00 O ATOM 462 CB PRO A 32 9.912 -5.597 1.879 1.00 0.00 C ATOM 463 CG PRO A 32 9.315 -4.732 2.956 1.00 0.00 C ATOM 464 CD PRO A 32 8.103 -4.047 2.348 1.00 0.00 C ATOM 0 HA PRO A 32 9.018 -6.206 -0.063 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.334 -6.513 2.293 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.718 -5.082 1.356 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.027 -5.333 3.819 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.039 -3.997 3.307 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.197 -4.242 2.922 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.228 -2.965 2.307 1.00 0.00 H new ATOM 472 N LEU A 33 7.293 -7.794 0.591 1.00 0.00 N ATOM 473 CA LEU A 33 6.458 -8.942 0.944 1.00 0.00 C ATOM 474 C LEU A 33 6.022 -9.673 -0.323 1.00 0.00 C ATOM 475 O LEU A 33 6.831 -10.321 -0.984 1.00 0.00 O ATOM 476 CB LEU A 33 5.216 -8.519 1.754 1.00 0.00 C ATOM 477 CG LEU A 33 5.451 -8.221 3.239 1.00 0.00 C ATOM 478 CD1 LEU A 33 4.178 -7.761 3.919 1.00 0.00 C ATOM 479 CD2 LEU A 33 6.023 -9.438 3.941 1.00 0.00 C ATOM 0 H LEU A 33 7.360 -7.628 -0.413 1.00 0.00 H new ATOM 0 HA LEU A 33 7.054 -9.607 1.570 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.789 -7.631 1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.470 -9.310 1.676 1.00 0.00 H new ATOM 0 HG LEU A 33 6.174 -7.408 3.306 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.380 -7.558 4.971 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.816 -6.853 3.437 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.420 -8.541 3.839 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.184 -9.208 4.994 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.325 -10.270 3.853 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.972 -9.711 3.480 1.00 0.00 H new ATOM 491 N LYS A 34 4.747 -9.539 -0.674 1.00 0.00 N ATOM 492 CA LYS A 34 4.207 -10.172 -1.865 1.00 0.00 C ATOM 493 C LYS A 34 3.613 -9.123 -2.804 1.00 0.00 C ATOM 494 O LYS A 34 4.256 -8.116 -3.106 1.00 0.00 O ATOM 495 CB LYS A 34 3.128 -11.181 -1.472 1.00 0.00 C ATOM 496 CG LYS A 34 3.601 -12.258 -0.515 1.00 0.00 C ATOM 497 CD LYS A 34 2.502 -13.273 -0.246 1.00 0.00 C ATOM 498 CE LYS A 34 2.969 -14.371 0.694 1.00 0.00 C ATOM 499 NZ LYS A 34 3.341 -13.842 2.031 1.00 0.00 N ATOM 0 H LYS A 34 4.067 -8.993 -0.144 1.00 0.00 H new ATOM 0 HA LYS A 34 5.015 -10.689 -2.382 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.295 -10.646 -1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.745 -11.656 -2.375 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.472 -12.763 -0.933 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.916 -11.802 0.423 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.638 -12.768 0.185 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.176 -13.714 -1.188 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.178 -15.113 0.805 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.826 -14.882 0.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.473 -14.633 2.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.226 -13.301 1.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.584 -13.221 2.381 1.00 0.00 H new ATOM 513 N ARG A 35 2.378 -9.353 -3.239 1.00 0.00 N ATOM 514 CA ARG A 35 1.651 -8.425 -4.104 1.00 0.00 C ATOM 515 C ARG A 35 1.113 -7.234 -3.332 1.00 0.00 C ATOM 516 O ARG A 35 0.033 -6.724 -3.628 1.00 0.00 O ATOM 517 CB ARG A 35 0.495 -9.122 -4.798 1.00 0.00 C ATOM 518 CG ARG A 35 0.924 -10.024 -5.927 1.00 0.00 C ATOM 519 CD ARG A 35 -0.255 -10.360 -6.818 1.00 0.00 C ATOM 520 NE ARG A 35 -0.884 -9.152 -7.360 1.00 0.00 N ATOM 521 CZ ARG A 35 -1.945 -9.165 -8.164 1.00 0.00 C ATOM 522 NH1 ARG A 35 -2.543 -10.314 -8.466 1.00 0.00 N ATOM 523 NH2 ARG A 35 -2.420 -8.027 -8.651 1.00 0.00 N ATOM 0 H ARG A 35 1.849 -10.192 -3.001 1.00 0.00 H new ATOM 0 HA ARG A 35 2.365 -8.068 -4.846 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.057 -9.710 -4.064 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.192 -8.370 -5.186 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.703 -9.536 -6.513 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.355 -10.940 -5.524 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.078 -10.997 -7.638 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.990 -10.930 -6.250 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.485 -8.248 -7.106 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.189 -11.190 -8.081 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.356 -10.319 -9.082 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.973 -7.143 -8.410 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.233 -8.036 -9.267 1.00 0.00 H new ATOM 537 N TRP A 36 1.851 -6.805 -2.336 1.00 0.00 N ATOM 538 CA TRP A 36 1.379 -5.773 -1.445 1.00 0.00 C ATOM 539 C TRP A 36 1.388 -4.414 -2.121 1.00 0.00 C ATOM 540 O TRP A 36 2.430 -3.915 -2.552 1.00 0.00 O ATOM 541 CB TRP A 36 2.219 -5.767 -0.177 1.00 0.00 C ATOM 542 CG TRP A 36 1.844 -6.877 0.747 1.00 0.00 C ATOM 543 CD1 TRP A 36 1.855 -8.217 0.482 1.00 0.00 C ATOM 544 CD2 TRP A 36 1.381 -6.736 2.085 1.00 0.00 C ATOM 545 NE1 TRP A 36 1.422 -8.914 1.579 1.00 0.00 N ATOM 546 CE2 TRP A 36 1.126 -8.026 2.580 1.00 0.00 C ATOM 547 CE3 TRP A 36 1.159 -5.639 2.913 1.00 0.00 C ATOM 548 CZ2 TRP A 36 0.658 -8.243 3.875 1.00 0.00 C ATOM 549 CZ3 TRP A 36 0.698 -5.855 4.185 1.00 0.00 C ATOM 550 CH2 TRP A 36 0.450 -7.145 4.659 1.00 0.00 C ATOM 0 H TRP A 36 2.784 -7.156 -2.122 1.00 0.00 H new ATOM 0 HA TRP A 36 0.345 -5.988 -1.177 1.00 0.00 H new ATOM 0 HB2 TRP A 36 3.273 -5.855 -0.440 1.00 0.00 H new ATOM 0 HB3 TRP A 36 2.096 -4.812 0.335 1.00 0.00 H new ATOM 0 HD1 TRP A 36 2.160 -8.661 -0.454 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.334 -9.928 1.641 1.00 0.00 H new ATOM 0 HE3 TRP A 36 1.347 -4.636 2.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 0.468 -9.240 4.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.523 -5.010 4.835 1.00 0.00 H new ATOM 0 HH2 TRP A 36 0.086 -7.277 5.667 1.00 0.00 H new ATOM 561 N THR A 37 0.202 -3.838 -2.208 1.00 0.00 N ATOM 562 CA THR A 37 -0.003 -2.560 -2.854 1.00 0.00 C ATOM 563 C THR A 37 0.227 -1.435 -1.845 1.00 0.00 C ATOM 564 O THR A 37 -0.095 -1.587 -0.664 1.00 0.00 O ATOM 565 CB THR A 37 -1.448 -2.481 -3.398 1.00 0.00 C ATOM 566 OG1 THR A 37 -1.623 -3.435 -4.456 1.00 0.00 O ATOM 567 CG2 THR A 37 -1.798 -1.084 -3.899 1.00 0.00 C ATOM 0 H THR A 37 -0.650 -4.250 -1.828 1.00 0.00 H new ATOM 0 HA THR A 37 0.700 -2.455 -3.680 1.00 0.00 H new ATOM 0 HB THR A 37 -2.122 -2.713 -2.573 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.541 -3.382 -4.796 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.822 -1.077 -4.272 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.705 -0.370 -3.081 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.118 -0.805 -4.703 1.00 0.00 H new ATOM 575 N CYS A 38 0.790 -0.315 -2.283 1.00 0.00 N ATOM 576 CA CYS A 38 1.005 0.798 -1.384 1.00 0.00 C ATOM 577 C CYS A 38 -0.251 1.645 -1.351 1.00 0.00 C ATOM 578 O CYS A 38 -0.497 2.435 -2.252 1.00 0.00 O ATOM 579 CB CYS A 38 2.201 1.621 -1.844 1.00 0.00 C ATOM 580 SG CYS A 38 3.678 0.617 -2.207 1.00 0.00 S ATOM 0 H CYS A 38 1.100 -0.160 -3.242 1.00 0.00 H new ATOM 0 HA CYS A 38 1.219 0.431 -0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.924 2.182 -2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.448 2.351 -1.073 1.00 0.00 H new ATOM 585 N CYS A 39 -1.065 1.459 -0.333 1.00 0.00 N ATOM 586 CA CYS A 39 -2.343 2.127 -0.287 1.00 0.00 C ATOM 587 C CYS A 39 -2.220 3.475 0.366 1.00 0.00 C ATOM 588 O CYS A 39 -1.867 3.579 1.541 1.00 0.00 O ATOM 589 CB CYS A 39 -3.366 1.321 0.485 1.00 0.00 C ATOM 590 SG CYS A 39 -5.078 1.696 0.009 1.00 0.00 S ATOM 0 H CYS A 39 -0.865 0.856 0.465 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.673 2.238 -1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.176 0.259 0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.241 1.513 1.551 1.00 0.00 H new ATOM 595 N LYS A 40 -2.519 4.501 -0.386 1.00 0.00 N ATOM 596 CA LYS A 40 -2.580 5.823 0.173 1.00 0.00 C ATOM 597 C LYS A 40 -3.910 5.991 0.878 1.00 0.00 C ATOM 598 O LYS A 40 -4.933 6.299 0.250 1.00 0.00 O ATOM 599 CB LYS A 40 -2.373 6.900 -0.884 1.00 0.00 C ATOM 600 CG LYS A 40 -2.307 8.294 -0.290 1.00 0.00 C ATOM 601 CD LYS A 40 -1.695 9.278 -1.260 1.00 0.00 C ATOM 602 CE LYS A 40 -1.645 10.681 -0.674 1.00 0.00 C ATOM 603 NZ LYS A 40 -2.997 11.187 -0.309 1.00 0.00 N ATOM 0 H LYS A 40 -2.723 4.446 -1.384 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.768 5.942 0.890 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.451 6.697 -1.429 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.187 6.855 -1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.310 8.624 -0.019 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.720 8.273 0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.687 8.955 -1.520 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.274 9.289 -2.183 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.008 10.681 0.211 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.188 11.358 -1.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.961 12.220 -0.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.672 10.948 -1.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.304 10.747 0.582 1.00 0.00 H new ATOM 617 N GLU A 41 -3.872 5.713 2.179 1.00 0.00 N ATOM 618 CA GLU A 41 -5.015 5.841 3.067 1.00 0.00 C ATOM 619 C GLU A 41 -6.079 4.780 2.793 1.00 0.00 C ATOM 620 O GLU A 41 -6.212 4.270 1.679 1.00 0.00 O ATOM 621 CB GLU A 41 -5.606 7.240 2.970 1.00 0.00 C ATOM 622 CG GLU A 41 -4.618 8.335 3.332 1.00 0.00 C ATOM 623 CD GLU A 41 -4.940 9.659 2.676 1.00 0.00 C ATOM 624 OE1 GLU A 41 -4.431 9.908 1.564 1.00 0.00 O ATOM 625 OE2 GLU A 41 -5.684 10.465 3.269 1.00 0.00 O ATOM 0 H GLU A 41 -3.028 5.387 2.650 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.660 5.678 4.085 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -5.965 7.406 1.954 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.471 7.308 3.629 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.608 8.465 4.414 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.615 8.024 3.038 1.00 0.00 H new