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 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0756 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 12 LYS NZ :NH3+ -164:sc= 0.804 (180deg=0.547) USER MOD Single : A 15 HIS : no HD1:sc= -1.13 X(o=-1.1,f=-1.4) USER MOD Single : A 18 SER OG : rot 180:sc= -0.129 USER MOD Single : A 20 LYS NZ :NH3+ -127:sc=-0.00604 (180deg=-0.35) USER MOD Single : A 27 GLN : amide:sc= -1.59! C(o=-1.6!,f=-3!) USER MOD Single : A 34 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0249) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -170:sc= 2 (180deg=1.81) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 12.559 4.665 -2.453 1.00 0.00 N ATOM 87 CA HIS A 7 11.307 5.344 -2.152 1.00 0.00 C ATOM 88 C HIS A 7 10.260 4.342 -1.699 1.00 0.00 C ATOM 89 O HIS A 7 9.614 3.685 -2.511 1.00 0.00 O ATOM 90 CB HIS A 7 10.802 6.130 -3.362 1.00 0.00 C ATOM 91 CG HIS A 7 11.691 7.275 -3.739 1.00 0.00 C ATOM 92 ND1 HIS A 7 12.392 7.326 -4.923 1.00 0.00 N ATOM 93 CD2 HIS A 7 11.990 8.417 -3.079 1.00 0.00 C ATOM 94 CE1 HIS A 7 13.086 8.448 -4.972 1.00 0.00 C ATOM 95 NE2 HIS A 7 12.860 9.127 -3.866 1.00 0.00 N ATOM 0 HA HIS A 7 11.492 6.051 -1.343 1.00 0.00 H new ATOM 0 HB2 HIS A 7 10.711 5.455 -4.213 1.00 0.00 H new ATOM 0 HB3 HIS A 7 9.803 6.510 -3.148 1.00 0.00 H new ATOM 0 HD2 HIS A 7 11.613 8.715 -2.112 1.00 0.00 H new ATOM 0 HE1 HIS A 7 13.730 8.757 -5.782 1.00 0.00 H new ATOM 0 HE2 HIS A 7 13.266 10.033 -3.633 1.00 0.00 H new ATOM 104 N THR A 8 10.096 4.248 -0.393 1.00 0.00 N ATOM 105 CA THR A 8 9.210 3.273 0.213 1.00 0.00 C ATOM 106 C THR A 8 7.735 3.629 0.019 1.00 0.00 C ATOM 107 O THR A 8 7.402 4.571 -0.703 1.00 0.00 O ATOM 108 CB THR A 8 9.525 3.116 1.713 1.00 0.00 C ATOM 109 OG1 THR A 8 9.919 4.383 2.263 1.00 0.00 O ATOM 110 CG2 THR A 8 10.631 2.096 1.932 1.00 0.00 C ATOM 0 H THR A 8 10.575 4.847 0.279 1.00 0.00 H new ATOM 0 HA THR A 8 9.386 2.324 -0.294 1.00 0.00 H new ATOM 0 HB THR A 8 8.625 2.763 2.217 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.117 4.278 3.217 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.835 2.004 2.999 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.318 1.129 1.537 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.534 2.423 1.417 1.00 0.00 H new ATOM 118 N CYS A 9 6.856 2.881 0.660 1.00 0.00 N ATOM 119 CA CYS A 9 5.427 3.081 0.488 1.00 0.00 C ATOM 120 C CYS A 9 4.913 4.058 1.526 1.00 0.00 C ATOM 121 O CYS A 9 4.525 5.185 1.188 1.00 0.00 O ATOM 122 CB CYS A 9 4.688 1.752 0.630 1.00 0.00 C ATOM 123 SG CYS A 9 5.111 0.524 -0.643 1.00 0.00 S ATOM 0 H CYS A 9 7.105 2.130 1.304 1.00 0.00 H new ATOM 0 HA CYS A 9 5.249 3.485 -0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.906 1.331 1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.615 1.940 0.595 1.00 0.00 H new ATOM 128 N GLN A 10 4.926 3.637 2.784 1.00 0.00 N ATOM 129 CA GLN A 10 4.549 4.523 3.866 1.00 0.00 C ATOM 130 C GLN A 10 5.657 5.544 4.038 1.00 0.00 C ATOM 131 O GLN A 10 6.696 5.261 4.639 1.00 0.00 O ATOM 132 CB GLN A 10 4.335 3.720 5.153 1.00 0.00 C ATOM 133 CG GLN A 10 5.399 2.659 5.375 1.00 0.00 C ATOM 134 CD GLN A 10 5.125 1.773 6.572 1.00 0.00 C ATOM 135 OE1 GLN A 10 4.517 2.199 7.555 1.00 0.00 O ATOM 136 NE2 GLN A 10 5.578 0.532 6.494 1.00 0.00 N ATOM 0 H GLN A 10 5.192 2.696 3.074 1.00 0.00 H new ATOM 0 HA GLN A 10 3.612 5.032 3.639 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.327 4.402 6.003 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.356 3.243 5.118 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.474 2.038 4.482 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.365 3.146 5.507 1.00 0.00 H new ATOM 0 HE21 GLN A 10 6.077 0.223 5.660 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.429 -0.115 7.268 1.00 0.00 H new ATOM 145 N ASP A 11 5.394 6.736 3.532 1.00 0.00 N ATOM 146 CA ASP A 11 6.395 7.791 3.408 1.00 0.00 C ATOM 147 C ASP A 11 5.910 8.824 2.404 1.00 0.00 C ATOM 148 O ASP A 11 5.894 10.022 2.681 1.00 0.00 O ATOM 149 CB ASP A 11 7.734 7.230 2.917 1.00 0.00 C ATOM 150 CG ASP A 11 8.846 8.256 2.946 1.00 0.00 C ATOM 151 OD1 ASP A 11 9.491 8.408 4.005 1.00 0.00 O ATOM 152 OD2 ASP A 11 9.095 8.904 1.911 1.00 0.00 O ATOM 0 H ASP A 11 4.471 7.005 3.191 1.00 0.00 H new ATOM 0 HA ASP A 11 6.539 8.240 4.391 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.015 6.379 3.537 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.616 6.858 1.899 1.00 0.00 H new ATOM 157 N LYS A 12 5.507 8.345 1.228 1.00 0.00 N ATOM 158 CA LYS A 12 5.058 9.238 0.163 1.00 0.00 C ATOM 159 C LYS A 12 3.550 9.160 -0.017 1.00 0.00 C ATOM 160 O LYS A 12 2.889 10.154 -0.324 1.00 0.00 O ATOM 161 CB LYS A 12 5.686 8.832 -1.173 1.00 0.00 C ATOM 162 CG LYS A 12 7.174 8.519 -1.129 1.00 0.00 C ATOM 163 CD LYS A 12 7.677 8.099 -2.503 1.00 0.00 C ATOM 164 CE LYS A 12 7.103 6.755 -2.935 1.00 0.00 C ATOM 165 NZ LYS A 12 7.227 6.544 -4.400 1.00 0.00 N ATOM 0 H LYS A 12 5.482 7.353 0.991 1.00 0.00 H new ATOM 0 HA LYS A 12 5.356 10.247 0.448 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.159 7.956 -1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.523 9.636 -1.891 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.725 9.395 -0.787 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.362 7.723 -0.409 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.409 8.860 -3.236 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.765 8.041 -2.488 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.620 5.953 -2.408 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.053 6.700 -2.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.600 5.768 -4.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.957 7.415 -4.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.211 6.301 -4.634 1.00 0.00 H new ATOM 179 N GLY A 13 3.012 7.970 0.173 1.00 0.00 N ATOM 180 CA GLY A 13 1.614 7.740 -0.114 1.00 0.00 C ATOM 181 C GLY A 13 0.858 7.199 1.061 1.00 0.00 C ATOM 182 O GLY A 13 0.205 7.935 1.799 1.00 0.00 O ATOM 0 H GLY A 13 3.518 7.156 0.522 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.156 8.675 -0.435 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.529 7.042 -0.947 1.00 0.00 H new ATOM 186 N GLY A 14 0.941 5.897 1.216 1.00 0.00 N ATOM 187 CA GLY A 14 0.249 5.234 2.282 1.00 0.00 C ATOM 188 C GLY A 14 0.948 3.965 2.689 1.00 0.00 C ATOM 189 O GLY A 14 2.058 3.695 2.242 1.00 0.00 O ATOM 0 H GLY A 14 1.484 5.280 0.612 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.176 5.902 3.140 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.770 5.005 1.969 1.00 0.00 H new ATOM 193 N HIS A 15 0.285 3.162 3.490 1.00 0.00 N ATOM 194 CA HIS A 15 0.897 1.970 4.043 1.00 0.00 C ATOM 195 C HIS A 15 0.696 0.789 3.103 1.00 0.00 C ATOM 196 O HIS A 15 -0.130 0.836 2.189 1.00 0.00 O ATOM 197 CB HIS A 15 0.284 1.665 5.416 1.00 0.00 C ATOM 198 CG HIS A 15 -1.057 1.003 5.351 1.00 0.00 C ATOM 199 ND1 HIS A 15 -1.314 -0.221 5.926 1.00 0.00 N ATOM 200 CD2 HIS A 15 -2.217 1.403 4.780 1.00 0.00 C ATOM 201 CE1 HIS A 15 -2.570 -0.549 5.716 1.00 0.00 C ATOM 202 NE2 HIS A 15 -3.145 0.418 5.023 1.00 0.00 N ATOM 0 H HIS A 15 -0.683 3.312 3.775 1.00 0.00 H new ATOM 0 HA HIS A 15 1.967 2.141 4.160 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.967 1.024 5.973 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.192 2.596 5.976 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.382 2.322 4.237 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.050 -1.456 6.053 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -4.118 0.432 4.718 1.00 0.00 H new ATOM 211 N CYS A 16 1.453 -0.263 3.343 1.00 0.00 N ATOM 212 CA CYS A 16 1.382 -1.456 2.528 1.00 0.00 C ATOM 213 C CYS A 16 0.169 -2.279 2.912 1.00 0.00 C ATOM 214 O CYS A 16 -0.076 -2.529 4.093 1.00 0.00 O ATOM 215 CB CYS A 16 2.650 -2.280 2.706 1.00 0.00 C ATOM 216 SG CYS A 16 4.175 -1.369 2.292 1.00 0.00 S ATOM 0 H CYS A 16 2.130 -0.314 4.104 1.00 0.00 H new ATOM 0 HA CYS A 16 1.291 -1.165 1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.710 -2.621 3.739 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.586 -3.170 2.079 1.00 0.00 H new ATOM 221 N VAL A 17 -0.605 -2.667 1.917 1.00 0.00 N ATOM 222 CA VAL A 17 -1.776 -3.486 2.148 1.00 0.00 C ATOM 223 C VAL A 17 -1.641 -4.805 1.421 1.00 0.00 C ATOM 224 O VAL A 17 -1.074 -4.878 0.326 1.00 0.00 O ATOM 225 CB VAL A 17 -3.076 -2.785 1.698 1.00 0.00 C ATOM 226 CG1 VAL A 17 -3.170 -1.395 2.298 1.00 0.00 C ATOM 227 CG2 VAL A 17 -3.181 -2.727 0.181 1.00 0.00 C ATOM 0 H VAL A 17 -0.442 -2.427 0.939 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.841 -3.656 3.223 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.916 -3.376 2.064 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.093 -0.918 1.969 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.167 -1.467 3.386 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.317 -0.799 1.972 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.108 -2.227 -0.101 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.333 -2.173 -0.221 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.177 -3.739 -0.223 1.00 0.00 H new ATOM 237 N SER A 18 -2.134 -5.847 2.051 1.00 0.00 N ATOM 238 CA SER A 18 -2.118 -7.161 1.464 1.00 0.00 C ATOM 239 C SER A 18 -3.099 -7.196 0.298 1.00 0.00 C ATOM 240 O SER A 18 -4.069 -6.434 0.287 1.00 0.00 O ATOM 241 CB SER A 18 -2.464 -8.197 2.530 1.00 0.00 C ATOM 242 OG SER A 18 -3.839 -8.160 2.875 1.00 0.00 O ATOM 0 H SER A 18 -2.554 -5.805 2.979 1.00 0.00 H new ATOM 0 HA SER A 18 -1.126 -7.399 1.080 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.207 -9.192 2.166 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.861 -8.018 3.420 1.00 0.00 H new ATOM 0 HG SER A 18 -4.023 -8.838 3.558 1.00 0.00 H new ATOM 248 N PRO A 19 -2.831 -8.031 -0.725 1.00 0.00 N ATOM 249 CA PRO A 19 -3.644 -8.112 -1.953 1.00 0.00 C ATOM 250 C PRO A 19 -5.097 -8.565 -1.734 1.00 0.00 C ATOM 251 O PRO A 19 -5.680 -9.237 -2.586 1.00 0.00 O ATOM 252 CB PRO A 19 -2.908 -9.148 -2.807 1.00 0.00 C ATOM 253 CG PRO A 19 -2.093 -9.924 -1.840 1.00 0.00 C ATOM 254 CD PRO A 19 -1.681 -8.942 -0.789 1.00 0.00 C ATOM 0 HA PRO A 19 -3.738 -7.124 -2.403 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.608 -9.791 -3.340 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.281 -8.668 -3.558 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.669 -10.743 -1.409 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.224 -10.367 -2.326 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.497 -9.428 0.169 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.765 -8.418 -1.062 1.00 0.00 H new ATOM 262 N LYS A 20 -5.668 -8.214 -0.594 1.00 0.00 N ATOM 263 CA LYS A 20 -7.066 -8.490 -0.306 1.00 0.00 C ATOM 264 C LYS A 20 -7.736 -7.233 0.253 1.00 0.00 C ATOM 265 O LYS A 20 -8.956 -7.173 0.404 1.00 0.00 O ATOM 266 CB LYS A 20 -7.185 -9.646 0.699 1.00 0.00 C ATOM 267 CG LYS A 20 -8.618 -10.069 0.981 1.00 0.00 C ATOM 268 CD LYS A 20 -9.253 -10.724 -0.234 1.00 0.00 C ATOM 269 CE LYS A 20 -10.769 -10.708 -0.148 1.00 0.00 C ATOM 270 NZ LYS A 20 -11.312 -9.331 -0.284 1.00 0.00 N ATOM 0 H LYS A 20 -5.176 -7.730 0.157 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.568 -8.781 -1.229 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.631 -10.504 0.319 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.712 -9.351 1.636 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.635 -10.763 1.821 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.205 -9.199 1.275 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.934 -10.204 -1.137 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.903 -11.753 -0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.185 -11.342 -0.931 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.084 -11.131 0.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.942 -9.125 0.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.528 -8.648 -0.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.847 -9.255 -1.173 1.00 0.00 H new ATOM 284 N ILE A 21 -6.924 -6.219 0.522 1.00 0.00 N ATOM 285 CA ILE A 21 -7.395 -5.007 1.180 1.00 0.00 C ATOM 286 C ILE A 21 -7.918 -3.999 0.161 1.00 0.00 C ATOM 287 O ILE A 21 -7.375 -3.867 -0.939 1.00 0.00 O ATOM 288 CB ILE A 21 -6.264 -4.352 2.006 1.00 0.00 C ATOM 289 CG1 ILE A 21 -5.649 -5.366 2.978 1.00 0.00 C ATOM 290 CG2 ILE A 21 -6.774 -3.133 2.766 1.00 0.00 C ATOM 291 CD1 ILE A 21 -6.638 -5.953 3.961 1.00 0.00 C ATOM 0 H ILE A 21 -5.930 -6.212 0.293 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.207 -5.295 1.847 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.492 -4.021 1.311 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.198 -6.176 2.405 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.845 -4.881 3.532 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.957 -2.693 3.338 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.159 -2.398 2.059 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.571 -3.435 3.445 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.126 -6.661 4.613 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.072 -5.154 4.562 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.430 -6.468 3.417 1.00 0.00 H new ATOM 303 N ARG A 22 -8.976 -3.297 0.543 1.00 0.00 N ATOM 304 CA ARG A 22 -9.599 -2.291 -0.300 1.00 0.00 C ATOM 305 C ARG A 22 -8.770 -1.009 -0.313 1.00 0.00 C ATOM 306 O ARG A 22 -8.426 -0.471 0.742 1.00 0.00 O ATOM 307 CB ARG A 22 -11.006 -1.994 0.217 1.00 0.00 C ATOM 308 CG ARG A 22 -11.720 -0.890 -0.535 1.00 0.00 C ATOM 309 CD ARG A 22 -12.855 -0.314 0.294 1.00 0.00 C ATOM 310 NE ARG A 22 -12.360 0.337 1.506 1.00 0.00 N ATOM 311 CZ ARG A 22 -13.039 1.253 2.193 1.00 0.00 C ATOM 312 NH1 ARG A 22 -14.281 1.576 1.844 1.00 0.00 N ATOM 313 NH2 ARG A 22 -12.478 1.840 3.242 1.00 0.00 N ATOM 0 H ARG A 22 -9.427 -3.411 1.451 1.00 0.00 H new ATOM 0 HA ARG A 22 -9.656 -2.674 -1.319 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.603 -2.904 0.158 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -10.944 -1.721 1.270 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.012 -0.100 -0.788 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -12.112 -1.279 -1.474 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.414 0.406 -0.304 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.549 -1.110 0.565 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.436 0.072 1.847 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.721 1.121 1.044 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.794 2.279 2.376 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.529 1.589 3.520 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.995 2.542 3.771 1.00 0.00 H new ATOM 327 N CYS A 23 -8.456 -0.528 -1.502 1.00 0.00 N ATOM 328 CA CYS A 23 -7.668 0.684 -1.657 1.00 0.00 C ATOM 329 C CYS A 23 -8.555 1.882 -1.961 1.00 0.00 C ATOM 330 O CYS A 23 -9.447 1.806 -2.806 1.00 0.00 O ATOM 331 CB CYS A 23 -6.668 0.509 -2.793 1.00 0.00 C ATOM 332 SG CYS A 23 -5.494 -0.864 -2.543 1.00 0.00 S ATOM 0 H CYS A 23 -8.737 -0.961 -2.382 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.144 0.864 -0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.214 0.342 -3.721 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.107 1.435 -2.915 1.00 0.00 H new ATOM 337 N LEU A 24 -8.309 2.982 -1.260 1.00 0.00 N ATOM 338 CA LEU A 24 -8.976 4.238 -1.562 1.00 0.00 C ATOM 339 C LEU A 24 -8.220 4.977 -2.654 1.00 0.00 C ATOM 340 O LEU A 24 -8.816 5.479 -3.606 1.00 0.00 O ATOM 341 CB LEU A 24 -9.095 5.112 -0.312 1.00 0.00 C ATOM 342 CG LEU A 24 -10.434 5.025 0.426 1.00 0.00 C ATOM 343 CD1 LEU A 24 -11.556 5.569 -0.447 1.00 0.00 C ATOM 344 CD2 LEU A 24 -10.732 3.592 0.839 1.00 0.00 C ATOM 0 H LEU A 24 -7.653 3.028 -0.480 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.984 4.016 -1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.299 4.836 0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.924 6.150 -0.598 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.366 5.633 1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.501 5.501 0.091 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.353 6.611 -0.693 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.618 4.985 -1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.688 3.555 1.361 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.779 2.960 -0.048 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.943 3.232 1.500 1.00 0.00 H new ATOM 356 N GLU A 25 -6.906 5.042 -2.512 1.00 0.00 N ATOM 357 CA GLU A 25 -6.060 5.601 -3.550 1.00 0.00 C ATOM 358 C GLU A 25 -4.775 4.788 -3.660 1.00 0.00 C ATOM 359 O GLU A 25 -3.970 4.765 -2.736 1.00 0.00 O ATOM 360 CB GLU A 25 -5.744 7.068 -3.249 1.00 0.00 C ATOM 361 CG GLU A 25 -4.899 7.743 -4.316 1.00 0.00 C ATOM 362 CD GLU A 25 -5.619 7.875 -5.643 1.00 0.00 C ATOM 363 OE1 GLU A 25 -6.161 8.965 -5.922 1.00 0.00 O ATOM 364 OE2 GLU A 25 -5.637 6.893 -6.415 1.00 0.00 O ATOM 0 H GLU A 25 -6.403 4.714 -1.687 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.589 5.556 -4.502 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.679 7.616 -3.138 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.223 7.129 -2.293 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.606 8.733 -3.967 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.982 7.172 -4.461 1.00 0.00 H new ATOM 371 N GLU A 26 -4.594 4.100 -4.773 1.00 0.00 N ATOM 372 CA GLU A 26 -3.399 3.292 -4.966 1.00 0.00 C ATOM 373 C GLU A 26 -2.184 4.174 -5.215 1.00 0.00 C ATOM 374 O GLU A 26 -2.267 5.197 -5.895 1.00 0.00 O ATOM 375 CB GLU A 26 -3.589 2.311 -6.114 1.00 0.00 C ATOM 376 CG GLU A 26 -4.621 1.237 -5.820 1.00 0.00 C ATOM 377 CD GLU A 26 -4.826 0.299 -6.985 1.00 0.00 C ATOM 378 OE1 GLU A 26 -5.655 0.613 -7.863 1.00 0.00 O ATOM 379 OE2 GLU A 26 -4.158 -0.754 -7.029 1.00 0.00 O ATOM 0 H GLU A 26 -5.252 4.083 -5.552 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.227 2.722 -4.053 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.890 2.860 -7.006 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.634 1.836 -6.339 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.307 0.664 -4.947 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.570 1.709 -5.566 1.00 0.00 H new ATOM 386 N GLN A 27 -1.062 3.762 -4.660 1.00 0.00 N ATOM 387 CA GLN A 27 0.161 4.540 -4.706 1.00 0.00 C ATOM 388 C GLN A 27 1.344 3.603 -4.954 1.00 0.00 C ATOM 389 O GLN A 27 1.266 2.400 -4.654 1.00 0.00 O ATOM 390 CB GLN A 27 0.328 5.290 -3.377 1.00 0.00 C ATOM 391 CG GLN A 27 0.752 6.740 -3.521 1.00 0.00 C ATOM 392 CD GLN A 27 2.192 6.893 -3.954 1.00 0.00 C ATOM 393 OE1 GLN A 27 2.493 6.938 -5.145 1.00 0.00 O ATOM 394 NE2 GLN A 27 3.095 6.971 -2.988 1.00 0.00 N ATOM 0 H GLN A 27 -0.972 2.876 -4.163 1.00 0.00 H new ATOM 0 HA GLN A 27 0.118 5.268 -5.516 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.616 5.253 -2.833 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.067 4.767 -2.770 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.105 7.232 -4.248 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.608 7.251 -2.569 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.802 6.930 -2.012 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.083 7.073 -3.220 1.00 0.00 H new ATOM 403 N LEU A 28 2.426 4.144 -5.495 1.00 0.00 N ATOM 404 CA LEU A 28 3.585 3.343 -5.845 1.00 0.00 C ATOM 405 C LEU A 28 4.739 3.584 -4.877 1.00 0.00 C ATOM 406 O LEU A 28 5.050 4.720 -4.513 1.00 0.00 O ATOM 407 CB LEU A 28 4.007 3.602 -7.303 1.00 0.00 C ATOM 408 CG LEU A 28 3.973 5.062 -7.777 1.00 0.00 C ATOM 409 CD1 LEU A 28 5.186 5.840 -7.287 1.00 0.00 C ATOM 410 CD2 LEU A 28 3.888 5.116 -9.292 1.00 0.00 C ATOM 0 H LEU A 28 2.523 5.138 -5.701 1.00 0.00 H new ATOM 0 HA LEU A 28 3.307 2.292 -5.760 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.020 3.223 -7.437 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.359 3.016 -7.955 1.00 0.00 H new ATOM 0 HG LEU A 28 3.087 5.532 -7.351 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.126 6.869 -7.643 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.207 5.833 -6.197 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.095 5.376 -7.670 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.864 6.156 -9.618 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.758 4.620 -9.723 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.981 4.611 -9.624 1.00 0.00 H new ATOM 422 N GLY A 29 5.338 2.497 -4.435 1.00 0.00 N ATOM 423 CA GLY A 29 6.455 2.565 -3.525 1.00 0.00 C ATOM 424 C GLY A 29 7.081 1.203 -3.349 1.00 0.00 C ATOM 425 O GLY A 29 6.767 0.275 -4.097 1.00 0.00 O ATOM 0 H GLY A 29 5.064 1.550 -4.696 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.198 3.266 -3.905 1.00 0.00 H new ATOM 0 HA3 GLY A 29 6.122 2.945 -2.559 1.00 0.00 H new ATOM 429 N LEU A 30 7.958 1.071 -2.372 1.00 0.00 N ATOM 430 CA LEU A 30 8.629 -0.198 -2.124 1.00 0.00 C ATOM 431 C LEU A 30 8.077 -0.895 -0.889 1.00 0.00 C ATOM 432 O LEU A 30 8.369 -0.509 0.246 1.00 0.00 O ATOM 433 CB LEU A 30 10.137 0.000 -1.961 1.00 0.00 C ATOM 434 CG LEU A 30 10.955 0.079 -3.255 1.00 0.00 C ATOM 435 CD1 LEU A 30 10.818 -1.204 -4.060 1.00 0.00 C ATOM 436 CD2 LEU A 30 10.539 1.281 -4.082 1.00 0.00 C ATOM 0 H LEU A 30 8.224 1.823 -1.737 1.00 0.00 H new ATOM 0 HA LEU A 30 8.440 -0.828 -2.993 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.303 0.917 -1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.527 -0.821 -1.359 1.00 0.00 H new ATOM 0 HG LEU A 30 12.004 0.199 -2.986 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.407 -1.125 -4.974 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.178 -2.045 -3.468 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.770 -1.363 -4.316 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.133 1.317 -4.996 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.483 1.198 -4.338 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.702 2.192 -3.507 1.00 0.00 H new ATOM 448 N CYS A 31 7.267 -1.914 -1.118 1.00 0.00 N ATOM 449 CA CYS A 31 6.799 -2.779 -0.049 1.00 0.00 C ATOM 450 C CYS A 31 7.537 -4.099 -0.123 1.00 0.00 C ATOM 451 O CYS A 31 7.619 -4.700 -1.197 1.00 0.00 O ATOM 452 CB CYS A 31 5.299 -3.034 -0.169 1.00 0.00 C ATOM 453 SG CYS A 31 4.280 -1.537 0.038 1.00 0.00 S ATOM 0 H CYS A 31 6.917 -2.164 -2.043 1.00 0.00 H new ATOM 0 HA CYS A 31 6.990 -2.289 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.091 -3.472 -1.145 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.004 -3.770 0.579 1.00 0.00 H new ATOM 458 N PRO A 32 8.105 -4.582 0.984 1.00 0.00 N ATOM 459 CA PRO A 32 8.799 -5.844 0.975 1.00 0.00 C ATOM 460 C PRO A 32 7.936 -6.954 1.553 1.00 0.00 C ATOM 461 O PRO A 32 7.898 -7.138 2.767 1.00 0.00 O ATOM 462 CB PRO A 32 9.956 -5.527 1.918 1.00 0.00 C ATOM 463 CG PRO A 32 9.352 -4.616 2.956 1.00 0.00 C ATOM 464 CD PRO A 32 8.134 -3.968 2.320 1.00 0.00 C ATOM 0 HA PRO A 32 9.087 -6.193 -0.017 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.360 -6.433 2.370 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.777 -5.040 1.391 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.070 -5.178 3.846 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.071 -3.860 3.272 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.224 -4.177 2.882 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.233 -2.884 2.266 1.00 0.00 H new ATOM 472 N LEU A 33 7.320 -7.732 0.672 1.00 0.00 N ATOM 473 CA LEU A 33 6.476 -8.857 1.063 1.00 0.00 C ATOM 474 C LEU A 33 6.071 -9.659 -0.168 1.00 0.00 C ATOM 475 O LEU A 33 6.822 -10.511 -0.636 1.00 0.00 O ATOM 476 CB LEU A 33 5.216 -8.395 1.824 1.00 0.00 C ATOM 477 CG LEU A 33 5.422 -8.049 3.305 1.00 0.00 C ATOM 478 CD1 LEU A 33 4.140 -7.568 3.949 1.00 0.00 C ATOM 479 CD2 LEU A 33 5.976 -9.241 4.055 1.00 0.00 C ATOM 0 H LEU A 33 7.391 -7.601 -0.337 1.00 0.00 H new ATOM 0 HA LEU A 33 7.059 -9.486 1.736 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.810 -7.519 1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.464 -9.181 1.755 1.00 0.00 H new ATOM 0 HG LEU A 33 6.144 -7.234 3.356 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.325 -7.333 4.997 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.787 -6.675 3.434 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.383 -8.349 3.881 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.116 -8.978 5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.278 -10.075 3.980 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.934 -9.530 3.622 1.00 0.00 H new ATOM 491 N LYS A 34 4.891 -9.364 -0.706 1.00 0.00 N ATOM 492 CA LYS A 34 4.362 -10.091 -1.846 1.00 0.00 C ATOM 493 C LYS A 34 3.729 -9.127 -2.857 1.00 0.00 C ATOM 494 O LYS A 34 4.389 -8.223 -3.364 1.00 0.00 O ATOM 495 CB LYS A 34 3.321 -11.097 -1.361 1.00 0.00 C ATOM 496 CG LYS A 34 3.835 -12.043 -0.285 1.00 0.00 C ATOM 497 CD LYS A 34 2.818 -13.126 0.033 1.00 0.00 C ATOM 498 CE LYS A 34 3.221 -13.943 1.253 1.00 0.00 C ATOM 499 NZ LYS A 34 4.530 -14.623 1.073 1.00 0.00 N ATOM 0 H LYS A 34 4.282 -8.620 -0.365 1.00 0.00 H new ATOM 0 HA LYS A 34 5.178 -10.617 -2.342 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.459 -10.555 -0.973 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.973 -11.684 -2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.766 -12.502 -0.617 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.063 -11.479 0.619 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.844 -12.669 0.208 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.711 -13.787 -0.827 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.271 -13.290 2.124 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.453 -14.689 1.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.712 -15.246 1.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.510 -15.189 0.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.285 -13.911 1.006 1.00 0.00 H new ATOM 513 N ARG A 35 2.440 -9.318 -3.123 1.00 0.00 N ATOM 514 CA ARG A 35 1.685 -8.465 -4.021 1.00 0.00 C ATOM 515 C ARG A 35 1.130 -7.244 -3.261 1.00 0.00 C ATOM 516 O ARG A 35 0.045 -6.733 -3.541 1.00 0.00 O ATOM 517 CB ARG A 35 0.558 -9.282 -4.665 1.00 0.00 C ATOM 518 CG ARG A 35 -0.291 -8.474 -5.615 1.00 0.00 C ATOM 519 CD ARG A 35 -1.453 -9.270 -6.178 1.00 0.00 C ATOM 520 NE ARG A 35 -2.408 -8.403 -6.862 1.00 0.00 N ATOM 521 CZ ARG A 35 -3.307 -8.829 -7.747 1.00 0.00 C ATOM 522 NH1 ARG A 35 -3.382 -10.120 -8.059 1.00 0.00 N ATOM 523 NH2 ARG A 35 -4.135 -7.962 -8.318 1.00 0.00 N ATOM 0 H ARG A 35 1.891 -10.075 -2.716 1.00 0.00 H new ATOM 0 HA ARG A 35 2.339 -8.091 -4.809 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.991 -10.126 -5.202 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.077 -9.695 -3.881 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.674 -7.595 -5.096 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.330 -8.114 -6.435 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.079 -10.022 -6.873 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.956 -9.804 -5.371 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.385 -7.406 -6.648 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.749 -10.788 -7.620 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.072 -10.441 -8.738 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.081 -6.972 -8.078 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.824 -8.286 -8.996 1.00 0.00 H new ATOM 537 N TRP A 36 1.880 -6.785 -2.282 1.00 0.00 N ATOM 538 CA TRP A 36 1.402 -5.744 -1.392 1.00 0.00 C ATOM 539 C TRP A 36 1.403 -4.375 -2.060 1.00 0.00 C ATOM 540 O TRP A 36 2.421 -3.912 -2.574 1.00 0.00 O ATOM 541 CB TRP A 36 2.228 -5.737 -0.113 1.00 0.00 C ATOM 542 CG TRP A 36 1.843 -6.845 0.812 1.00 0.00 C ATOM 543 CD1 TRP A 36 1.831 -8.183 0.543 1.00 0.00 C ATOM 544 CD2 TRP A 36 1.397 -6.703 2.156 1.00 0.00 C ATOM 545 NE1 TRP A 36 1.401 -8.880 1.644 1.00 0.00 N ATOM 546 CE2 TRP A 36 1.128 -7.991 2.650 1.00 0.00 C ATOM 547 CE3 TRP A 36 1.198 -5.607 2.991 1.00 0.00 C ATOM 548 CZ2 TRP A 36 0.671 -8.205 3.949 1.00 0.00 C ATOM 549 CZ3 TRP A 36 0.747 -5.820 4.268 1.00 0.00 C ATOM 550 CH2 TRP A 36 0.485 -7.108 4.739 1.00 0.00 C ATOM 0 H TRP A 36 2.824 -7.115 -2.081 1.00 0.00 H new ATOM 0 HA TRP A 36 0.365 -5.965 -1.140 1.00 0.00 H new ATOM 0 HB2 TRP A 36 3.285 -5.826 -0.364 1.00 0.00 H new ATOM 0 HB3 TRP A 36 2.101 -4.781 0.395 1.00 0.00 H new ATOM 0 HD1 TRP A 36 2.118 -8.628 -0.398 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.301 -9.893 1.704 1.00 0.00 H new ATOM 0 HE3 TRP A 36 1.396 -4.605 2.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 0.472 -9.201 4.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.591 -4.975 4.922 1.00 0.00 H new ATOM 0 HH2 TRP A 36 0.128 -7.239 5.750 1.00 0.00 H new ATOM 561 N THR A 37 0.236 -3.748 -2.040 1.00 0.00 N ATOM 562 CA THR A 37 0.018 -2.453 -2.667 1.00 0.00 C ATOM 563 C THR A 37 0.327 -1.319 -1.693 1.00 0.00 C ATOM 564 O THR A 37 0.083 -1.444 -0.489 1.00 0.00 O ATOM 565 CB THR A 37 -1.450 -2.341 -3.137 1.00 0.00 C ATOM 566 OG1 THR A 37 -1.703 -3.301 -4.172 1.00 0.00 O ATOM 567 CG2 THR A 37 -1.788 -0.939 -3.630 1.00 0.00 C ATOM 0 H THR A 37 -0.594 -4.127 -1.584 1.00 0.00 H new ATOM 0 HA THR A 37 0.687 -2.370 -3.523 1.00 0.00 H new ATOM 0 HB THR A 37 -2.089 -2.547 -2.278 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.635 -3.228 -4.466 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.829 -0.907 -3.950 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.634 -0.223 -2.823 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.142 -0.683 -4.470 1.00 0.00 H new ATOM 575 N CYS A 38 0.859 -0.213 -2.203 1.00 0.00 N ATOM 576 CA CYS A 38 1.086 0.953 -1.380 1.00 0.00 C ATOM 577 C CYS A 38 -0.163 1.809 -1.420 1.00 0.00 C ATOM 578 O CYS A 38 -0.308 2.672 -2.269 1.00 0.00 O ATOM 579 CB CYS A 38 2.288 1.732 -1.908 1.00 0.00 C ATOM 580 SG CYS A 38 3.729 0.681 -2.286 1.00 0.00 S ATOM 0 H CYS A 38 1.137 -0.107 -3.179 1.00 0.00 H new ATOM 0 HA CYS A 38 1.298 0.660 -0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.994 2.270 -2.809 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.578 2.480 -1.171 1.00 0.00 H new ATOM 585 N CYS A 39 -1.080 1.550 -0.520 1.00 0.00 N ATOM 586 CA CYS A 39 -2.365 2.202 -0.557 1.00 0.00 C ATOM 587 C CYS A 39 -2.351 3.497 0.224 1.00 0.00 C ATOM 588 O CYS A 39 -2.096 3.508 1.428 1.00 0.00 O ATOM 589 CB CYS A 39 -3.422 1.258 -0.013 1.00 0.00 C ATOM 590 SG CYS A 39 -4.035 0.058 -1.231 1.00 0.00 S ATOM 0 H CYS A 39 -0.959 0.890 0.249 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.600 2.452 -1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.009 0.718 0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.262 1.845 0.359 1.00 0.00 H new ATOM 595 N LYS A 40 -2.618 4.588 -0.479 1.00 0.00 N ATOM 596 CA LYS A 40 -2.751 5.882 0.149 1.00 0.00 C ATOM 597 C LYS A 40 -4.101 5.924 0.851 1.00 0.00 C ATOM 598 O LYS A 40 -5.123 6.301 0.261 1.00 0.00 O ATOM 599 CB LYS A 40 -2.612 7.013 -0.881 1.00 0.00 C ATOM 600 CG LYS A 40 -2.168 8.340 -0.276 1.00 0.00 C ATOM 601 CD LYS A 40 -3.273 8.994 0.535 1.00 0.00 C ATOM 602 CE LYS A 40 -2.721 10.018 1.516 1.00 0.00 C ATOM 603 NZ LYS A 40 -1.926 9.383 2.605 1.00 0.00 N ATOM 0 H LYS A 40 -2.746 4.596 -1.491 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.954 6.031 0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.893 6.712 -1.643 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.569 7.155 -1.384 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.299 8.175 0.362 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.855 9.015 -1.073 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.980 9.479 -0.138 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.826 8.229 1.080 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.095 10.731 0.980 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.545 10.582 1.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.714 10.090 3.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.472 8.603 3.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.037 9.012 2.214 1.00 0.00 H new ATOM 617 N GLU A 41 -4.075 5.471 2.101 1.00 0.00 N ATOM 618 CA GLU A 41 -5.247 5.356 2.957 1.00 0.00 C ATOM 619 C GLU A 41 -6.189 4.260 2.468 1.00 0.00 C ATOM 620 O GLU A 41 -6.267 3.951 1.274 1.00 0.00 O ATOM 621 CB GLU A 41 -6.005 6.676 3.097 1.00 0.00 C ATOM 622 CG GLU A 41 -5.152 7.854 3.548 1.00 0.00 C ATOM 623 CD GLU A 41 -4.208 7.508 4.678 1.00 0.00 C ATOM 624 OE1 GLU A 41 -4.680 7.309 5.817 1.00 0.00 O ATOM 625 OE2 GLU A 41 -2.986 7.439 4.427 1.00 0.00 O ATOM 0 H GLU A 41 -3.215 5.166 2.557 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.874 5.085 3.945 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.461 6.921 2.138 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.818 6.539 3.810 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.574 8.221 2.700 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.805 8.667 3.865 1.00 0.00 H new