USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=6 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= -2.86! C(o=-2.9!,f=-1.6!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0352 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 12 LYS NZ :NH3+ -164:sc= 0.817 (180deg=-0.157) USER MOD Single : A 15 HIS : no HD1:sc= -1.29 K(o=-1.3,f=-0.27) USER MOD Single : A 18 SER OG : rot 180:sc= -0.0992 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.944 K(o=-0.94,f=-3.3) USER MOD Single : A 34 LYS NZ :NH3+ 138:sc= -0.0267 (180deg=-0.226) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 161:sc= 1.18 (180deg=1.16) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 12.215 4.364 -2.866 1.00 0.00 N ATOM 87 CA HIS A 7 11.086 5.060 -2.271 1.00 0.00 C ATOM 88 C HIS A 7 10.109 4.051 -1.709 1.00 0.00 C ATOM 89 O HIS A 7 9.404 3.369 -2.453 1.00 0.00 O ATOM 90 CB HIS A 7 10.375 5.957 -3.287 1.00 0.00 C ATOM 91 CG HIS A 7 11.267 7.000 -3.874 1.00 0.00 C ATOM 92 ND1 HIS A 7 11.545 7.094 -5.220 1.00 0.00 N ATOM 93 CD2 HIS A 7 11.950 7.999 -3.278 1.00 0.00 C ATOM 94 CE1 HIS A 7 12.364 8.107 -5.426 1.00 0.00 C ATOM 95 NE2 HIS A 7 12.625 8.673 -4.263 1.00 0.00 N ATOM 0 HA HIS A 7 11.466 5.697 -1.472 1.00 0.00 H new ATOM 0 HB2 HIS A 7 9.972 5.339 -4.089 1.00 0.00 H new ATOM 0 HB3 HIS A 7 9.528 6.443 -2.803 1.00 0.00 H new ATOM 0 HD2 HIS A 7 11.963 8.226 -2.222 1.00 0.00 H new ATOM 0 HE1 HIS A 7 12.754 8.420 -6.383 1.00 0.00 H new ATOM 0 HE2 HIS A 7 13.231 9.481 -4.120 1.00 0.00 H new ATOM 104 N THR A 8 10.085 3.947 -0.399 1.00 0.00 N ATOM 105 CA THR A 8 9.199 3.022 0.266 1.00 0.00 C ATOM 106 C THR A 8 7.749 3.476 0.175 1.00 0.00 C ATOM 107 O THR A 8 7.431 4.456 -0.499 1.00 0.00 O ATOM 108 CB THR A 8 9.602 2.822 1.735 1.00 0.00 C ATOM 109 OG1 THR A 8 10.066 4.062 2.290 1.00 0.00 O ATOM 110 CG2 THR A 8 10.684 1.763 1.852 1.00 0.00 C ATOM 0 H THR A 8 10.673 4.496 0.229 1.00 0.00 H new ATOM 0 HA THR A 8 9.289 2.066 -0.249 1.00 0.00 H new ATOM 0 HB THR A 8 8.727 2.487 2.292 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.319 3.927 3.227 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.956 1.635 2.900 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.312 0.818 1.456 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.561 2.075 1.285 1.00 0.00 H new ATOM 118 N CYS A 9 6.879 2.775 0.861 1.00 0.00 N ATOM 119 CA CYS A 9 5.461 3.040 0.768 1.00 0.00 C ATOM 120 C CYS A 9 5.037 4.036 1.829 1.00 0.00 C ATOM 121 O CYS A 9 4.726 5.198 1.524 1.00 0.00 O ATOM 122 CB CYS A 9 4.685 1.738 0.947 1.00 0.00 C ATOM 123 SG CYS A 9 2.884 1.972 1.047 1.00 0.00 S ATOM 0 H CYS A 9 7.128 2.014 1.492 1.00 0.00 H new ATOM 0 HA CYS A 9 5.246 3.462 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.911 1.073 0.114 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.029 1.241 1.854 1.00 0.00 H new ATOM 128 N GLN A 10 5.054 3.595 3.073 1.00 0.00 N ATOM 129 CA GLN A 10 4.706 4.464 4.174 1.00 0.00 C ATOM 130 C GLN A 10 5.846 5.442 4.383 1.00 0.00 C ATOM 131 O GLN A 10 6.894 5.102 4.938 1.00 0.00 O ATOM 132 CB GLN A 10 4.426 3.638 5.431 1.00 0.00 C ATOM 133 CG GLN A 10 5.311 2.414 5.541 1.00 0.00 C ATOM 134 CD GLN A 10 4.870 1.459 6.626 1.00 0.00 C ATOM 135 OE1 GLN A 10 4.289 1.859 7.634 1.00 0.00 O ATOM 136 NE2 GLN A 10 5.146 0.183 6.422 1.00 0.00 N ATOM 0 H GLN A 10 5.304 2.644 3.342 1.00 0.00 H new ATOM 0 HA GLN A 10 3.796 5.022 3.952 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.570 4.265 6.311 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.382 3.326 5.430 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.317 1.890 4.585 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.335 2.730 5.738 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.630 -0.104 5.571 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.875 -0.515 7.115 1.00 0.00 H new ATOM 145 N ASP A 11 5.605 6.659 3.936 1.00 0.00 N ATOM 146 CA ASP A 11 6.612 7.708 3.870 1.00 0.00 C ATOM 147 C ASP A 11 6.075 8.830 3.009 1.00 0.00 C ATOM 148 O ASP A 11 6.169 10.006 3.357 1.00 0.00 O ATOM 149 CB ASP A 11 7.933 7.206 3.249 1.00 0.00 C ATOM 150 CG ASP A 11 9.050 8.224 3.355 1.00 0.00 C ATOM 151 OD1 ASP A 11 9.774 8.215 4.372 1.00 0.00 O ATOM 152 OD2 ASP A 11 9.222 9.034 2.418 1.00 0.00 O ATOM 0 H ASP A 11 4.688 6.955 3.602 1.00 0.00 H new ATOM 0 HA ASP A 11 6.822 8.042 4.886 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.237 6.285 3.746 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.767 6.962 2.200 1.00 0.00 H new ATOM 157 N LYS A 12 5.489 8.445 1.879 1.00 0.00 N ATOM 158 CA LYS A 12 5.058 9.419 0.886 1.00 0.00 C ATOM 159 C LYS A 12 3.565 9.339 0.604 1.00 0.00 C ATOM 160 O LYS A 12 2.916 10.357 0.356 1.00 0.00 O ATOM 161 CB LYS A 12 5.813 9.163 -0.417 1.00 0.00 C ATOM 162 CG LYS A 12 7.265 8.799 -0.201 1.00 0.00 C ATOM 163 CD LYS A 12 8.040 8.776 -1.490 1.00 0.00 C ATOM 164 CE LYS A 12 9.516 8.616 -1.202 1.00 0.00 C ATOM 165 NZ LYS A 12 10.013 9.644 -0.248 1.00 0.00 N ATOM 0 H LYS A 12 5.304 7.473 1.631 1.00 0.00 H new ATOM 0 HA LYS A 12 5.271 10.411 1.284 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.320 8.358 -0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.757 10.054 -1.043 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.720 9.516 0.483 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.326 7.821 0.276 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.693 7.956 -2.118 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.867 9.698 -2.045 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.700 7.623 -0.793 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.077 8.685 -2.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.052 9.677 -0.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.628 10.574 -0.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.707 9.400 0.716 1.00 0.00 H new ATOM 179 N GLY A 13 3.024 8.136 0.646 1.00 0.00 N ATOM 180 CA GLY A 13 1.646 7.944 0.252 1.00 0.00 C ATOM 181 C GLY A 13 0.808 7.285 1.314 1.00 0.00 C ATOM 182 O GLY A 13 0.112 7.944 2.088 1.00 0.00 O ATOM 0 H GLY A 13 3.511 7.291 0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.209 8.911 0.003 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.616 7.337 -0.653 1.00 0.00 H new ATOM 186 N GLY A 14 0.885 5.973 1.336 1.00 0.00 N ATOM 187 CA GLY A 14 0.067 5.186 2.222 1.00 0.00 C ATOM 188 C GLY A 14 0.867 4.144 2.947 1.00 0.00 C ATOM 189 O GLY A 14 2.090 4.177 2.938 1.00 0.00 O ATOM 0 H GLY A 14 1.512 5.428 0.744 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.417 5.841 2.947 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.725 4.702 1.651 1.00 0.00 H new ATOM 193 N HIS A 15 0.171 3.238 3.591 1.00 0.00 N ATOM 194 CA HIS A 15 0.794 2.115 4.255 1.00 0.00 C ATOM 195 C HIS A 15 0.708 0.891 3.352 1.00 0.00 C ATOM 196 O HIS A 15 -0.083 0.865 2.404 1.00 0.00 O ATOM 197 CB HIS A 15 0.092 1.854 5.591 1.00 0.00 C ATOM 198 CG HIS A 15 -1.283 1.288 5.457 1.00 0.00 C ATOM 199 ND1 HIS A 15 -1.699 0.158 6.127 1.00 0.00 N ATOM 200 CD2 HIS A 15 -2.340 1.705 4.727 1.00 0.00 C ATOM 201 CE1 HIS A 15 -2.951 -0.097 5.814 1.00 0.00 C ATOM 202 NE2 HIS A 15 -3.366 0.826 4.966 1.00 0.00 N ATOM 0 H HIS A 15 -0.846 3.258 3.670 1.00 0.00 H new ATOM 0 HA HIS A 15 1.843 2.334 4.454 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.700 1.168 6.181 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.036 2.789 6.148 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.372 2.567 4.078 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.540 -0.922 6.187 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -4.298 0.877 4.555 1.00 0.00 H new ATOM 211 N CYS A 16 1.498 -0.122 3.652 1.00 0.00 N ATOM 212 CA CYS A 16 1.538 -1.314 2.828 1.00 0.00 C ATOM 213 C CYS A 16 0.330 -2.189 3.101 1.00 0.00 C ATOM 214 O CYS A 16 0.061 -2.549 4.246 1.00 0.00 O ATOM 215 CB CYS A 16 2.822 -2.089 3.094 1.00 0.00 C ATOM 216 SG CYS A 16 4.326 -1.184 2.604 1.00 0.00 S ATOM 0 H CYS A 16 2.120 -0.143 4.460 1.00 0.00 H new ATOM 0 HA CYS A 16 1.517 -1.015 1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.880 -2.328 4.156 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.785 -3.036 2.555 1.00 0.00 H new ATOM 221 N VAL A 17 -0.408 -2.512 2.050 1.00 0.00 N ATOM 222 CA VAL A 17 -1.604 -3.319 2.191 1.00 0.00 C ATOM 223 C VAL A 17 -1.462 -4.633 1.456 1.00 0.00 C ATOM 224 O VAL A 17 -0.870 -4.708 0.377 1.00 0.00 O ATOM 225 CB VAL A 17 -2.873 -2.590 1.693 1.00 0.00 C ATOM 226 CG1 VAL A 17 -3.028 -1.250 2.383 1.00 0.00 C ATOM 227 CG2 VAL A 17 -2.865 -2.421 0.178 1.00 0.00 C ATOM 0 H VAL A 17 -0.198 -2.227 1.093 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.720 -3.507 3.258 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.731 -3.211 1.949 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.927 -0.754 2.017 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.110 -1.402 3.459 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.159 -0.628 2.169 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.772 -1.905 -0.135 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.994 -1.836 -0.118 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.823 -3.401 -0.297 1.00 0.00 H new ATOM 237 N SER A 18 -1.999 -5.662 2.067 1.00 0.00 N ATOM 238 CA SER A 18 -1.966 -6.989 1.516 1.00 0.00 C ATOM 239 C SER A 18 -3.014 -7.121 0.412 1.00 0.00 C ATOM 240 O SER A 18 -4.012 -6.399 0.419 1.00 0.00 O ATOM 241 CB SER A 18 -2.182 -7.994 2.642 1.00 0.00 C ATOM 242 OG SER A 18 -3.389 -7.739 3.339 1.00 0.00 O ATOM 0 H SER A 18 -2.474 -5.598 2.967 1.00 0.00 H new ATOM 0 HA SER A 18 -0.997 -7.192 1.061 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.204 -9.003 2.231 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.343 -7.950 3.336 1.00 0.00 H new ATOM 0 HG SER A 18 -3.500 -8.401 4.053 1.00 0.00 H new ATOM 248 N PRO A 19 -2.763 -8.002 -0.577 1.00 0.00 N ATOM 249 CA PRO A 19 -3.595 -8.158 -1.789 1.00 0.00 C ATOM 250 C PRO A 19 -5.051 -8.594 -1.545 1.00 0.00 C ATOM 251 O PRO A 19 -5.621 -9.335 -2.346 1.00 0.00 O ATOM 252 CB PRO A 19 -2.868 -9.247 -2.583 1.00 0.00 C ATOM 253 CG PRO A 19 -2.040 -9.959 -1.578 1.00 0.00 C ATOM 254 CD PRO A 19 -1.613 -8.906 -0.608 1.00 0.00 C ATOM 0 HA PRO A 19 -3.694 -7.194 -2.288 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.574 -9.923 -3.065 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.250 -8.816 -3.371 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.611 -10.744 -1.082 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.179 -10.438 -2.044 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.402 -9.325 0.376 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.708 -8.396 -0.938 1.00 0.00 H new ATOM 262 N LYS A 20 -5.640 -8.151 -0.448 1.00 0.00 N ATOM 263 CA LYS A 20 -7.059 -8.375 -0.191 1.00 0.00 C ATOM 264 C LYS A 20 -7.644 -7.186 0.579 1.00 0.00 C ATOM 265 O LYS A 20 -8.792 -7.210 1.023 1.00 0.00 O ATOM 266 CB LYS A 20 -7.259 -9.690 0.582 1.00 0.00 C ATOM 267 CG LYS A 20 -8.714 -10.124 0.730 1.00 0.00 C ATOM 268 CD LYS A 20 -9.402 -10.319 -0.617 1.00 0.00 C ATOM 269 CE LYS A 20 -8.810 -11.484 -1.398 1.00 0.00 C ATOM 270 NZ LYS A 20 -9.468 -11.652 -2.720 1.00 0.00 N ATOM 0 H LYS A 20 -5.158 -7.631 0.285 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.587 -8.460 -1.141 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.707 -10.482 0.075 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.823 -9.583 1.575 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.757 -11.055 1.295 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.257 -9.375 1.307 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.466 -10.493 -0.458 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.312 -9.406 -1.205 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.742 -11.320 -1.542 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.917 -12.402 -0.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.038 -12.455 -3.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.483 -11.833 -2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.344 -10.786 -3.282 1.00 0.00 H new ATOM 284 N ILE A 21 -6.844 -6.136 0.720 1.00 0.00 N ATOM 285 CA ILE A 21 -7.270 -4.933 1.426 1.00 0.00 C ATOM 286 C ILE A 21 -7.905 -3.940 0.455 1.00 0.00 C ATOM 287 O ILE A 21 -7.435 -3.776 -0.674 1.00 0.00 O ATOM 288 CB ILE A 21 -6.078 -4.250 2.137 1.00 0.00 C ATOM 289 CG1 ILE A 21 -5.377 -5.229 3.084 1.00 0.00 C ATOM 290 CG2 ILE A 21 -6.536 -3.011 2.902 1.00 0.00 C ATOM 291 CD1 ILE A 21 -6.264 -5.766 4.188 1.00 0.00 C ATOM 0 H ILE A 21 -5.893 -6.093 0.353 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.003 -5.235 2.174 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.367 -3.938 1.372 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.992 -6.067 2.503 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.518 -4.731 3.533 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.679 -2.549 3.393 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.983 -2.300 2.208 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.273 -3.298 3.652 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.692 -6.451 4.813 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.629 -4.939 4.796 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.110 -6.295 3.750 1.00 0.00 H new ATOM 303 N ARG A 22 -8.976 -3.291 0.901 1.00 0.00 N ATOM 304 CA ARG A 22 -9.671 -2.300 0.098 1.00 0.00 C ATOM 305 C ARG A 22 -8.798 -1.072 -0.122 1.00 0.00 C ATOM 306 O ARG A 22 -8.435 -0.377 0.825 1.00 0.00 O ATOM 307 CB ARG A 22 -10.969 -1.879 0.785 1.00 0.00 C ATOM 308 CG ARG A 22 -11.752 -0.850 -0.006 1.00 0.00 C ATOM 309 CD ARG A 22 -12.914 -0.288 0.790 1.00 0.00 C ATOM 310 NE ARG A 22 -12.471 0.569 1.889 1.00 0.00 N ATOM 311 CZ ARG A 22 -13.300 1.226 2.698 1.00 0.00 C ATOM 312 NH1 ARG A 22 -14.615 1.113 2.543 1.00 0.00 N ATOM 313 NH2 ARG A 22 -12.812 2.001 3.655 1.00 0.00 N ATOM 0 H ARG A 22 -9.382 -3.439 1.825 1.00 0.00 H new ATOM 0 HA ARG A 22 -9.899 -2.750 -0.868 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.592 -2.759 0.942 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -10.737 -1.473 1.769 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.088 -0.038 -0.302 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -12.127 -1.305 -0.923 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.564 0.283 0.126 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.509 -1.109 1.190 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.468 0.669 2.045 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.992 0.522 1.803 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.247 1.618 3.165 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.803 2.094 3.771 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -13.445 2.505 4.276 1.00 0.00 H new ATOM 327 N CYS A 23 -8.463 -0.813 -1.371 1.00 0.00 N ATOM 328 CA CYS A 23 -7.663 0.346 -1.717 1.00 0.00 C ATOM 329 C CYS A 23 -8.552 1.563 -1.953 1.00 0.00 C ATOM 330 O CYS A 23 -9.615 1.457 -2.569 1.00 0.00 O ATOM 331 CB CYS A 23 -6.848 0.057 -2.975 1.00 0.00 C ATOM 332 SG CYS A 23 -5.272 0.968 -3.042 1.00 0.00 S ATOM 0 H CYS A 23 -8.734 -1.392 -2.166 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.990 0.560 -0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.643 -1.012 -3.029 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.444 0.312 -3.851 1.00 0.00 H new ATOM 337 N LEU A 24 -8.127 2.714 -1.447 1.00 0.00 N ATOM 338 CA LEU A 24 -8.825 3.965 -1.708 1.00 0.00 C ATOM 339 C LEU A 24 -8.097 4.759 -2.786 1.00 0.00 C ATOM 340 O LEU A 24 -8.708 5.230 -3.746 1.00 0.00 O ATOM 341 CB LEU A 24 -8.948 4.796 -0.430 1.00 0.00 C ATOM 342 CG LEU A 24 -10.366 4.919 0.137 1.00 0.00 C ATOM 343 CD1 LEU A 24 -11.275 5.641 -0.847 1.00 0.00 C ATOM 344 CD2 LEU A 24 -10.930 3.549 0.477 1.00 0.00 C ATOM 0 H LEU A 24 -7.302 2.806 -0.854 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.829 3.730 -2.060 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.306 4.356 0.333 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.566 5.797 -0.629 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.316 5.506 1.054 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.278 5.719 -0.427 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.883 6.640 -1.038 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.316 5.082 -1.782 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.938 3.660 0.878 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.963 2.935 -0.423 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.294 3.068 1.221 1.00 0.00 H new ATOM 356 N GLU A 25 -6.793 4.907 -2.617 1.00 0.00 N ATOM 357 CA GLU A 25 -5.962 5.565 -3.612 1.00 0.00 C ATOM 358 C GLU A 25 -4.677 4.766 -3.826 1.00 0.00 C ATOM 359 O GLU A 25 -3.778 4.793 -2.990 1.00 0.00 O ATOM 360 CB GLU A 25 -5.647 6.993 -3.149 1.00 0.00 C ATOM 361 CG GLU A 25 -4.706 7.764 -4.061 1.00 0.00 C ATOM 362 CD GLU A 25 -5.320 8.078 -5.407 1.00 0.00 C ATOM 363 OE1 GLU A 25 -6.057 9.075 -5.510 1.00 0.00 O ATOM 364 OE2 GLU A 25 -5.059 7.334 -6.375 1.00 0.00 O ATOM 0 H GLU A 25 -6.285 4.578 -1.796 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.495 5.615 -4.562 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.582 7.547 -3.062 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.209 6.949 -2.152 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.416 8.695 -3.573 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.795 7.184 -4.209 1.00 0.00 H new ATOM 371 N GLU A 26 -4.602 4.028 -4.930 1.00 0.00 N ATOM 372 CA GLU A 26 -3.408 3.246 -5.232 1.00 0.00 C ATOM 373 C GLU A 26 -2.213 4.152 -5.472 1.00 0.00 C ATOM 374 O GLU A 26 -2.238 5.024 -6.343 1.00 0.00 O ATOM 375 CB GLU A 26 -3.612 2.357 -6.449 1.00 0.00 C ATOM 376 CG GLU A 26 -4.602 1.227 -6.241 1.00 0.00 C ATOM 377 CD GLU A 26 -4.892 0.479 -7.523 1.00 0.00 C ATOM 378 OE1 GLU A 26 -4.562 -0.723 -7.602 1.00 0.00 O ATOM 379 OE2 GLU A 26 -5.431 1.091 -8.469 1.00 0.00 O ATOM 0 H GLU A 26 -5.346 3.955 -5.624 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.217 2.614 -4.365 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.952 2.973 -7.281 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.651 1.933 -6.739 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.208 0.533 -5.499 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.532 1.630 -5.839 1.00 0.00 H new ATOM 386 N GLN A 27 -1.168 3.919 -4.712 1.00 0.00 N ATOM 387 CA GLN A 27 0.010 4.755 -4.729 1.00 0.00 C ATOM 388 C GLN A 27 1.262 3.900 -4.957 1.00 0.00 C ATOM 389 O GLN A 27 1.270 2.690 -4.669 1.00 0.00 O ATOM 390 CB GLN A 27 0.073 5.517 -3.397 1.00 0.00 C ATOM 391 CG GLN A 27 1.463 5.677 -2.828 1.00 0.00 C ATOM 392 CD GLN A 27 2.190 6.870 -3.393 1.00 0.00 C ATOM 393 OE1 GLN A 27 1.867 7.356 -4.478 1.00 0.00 O ATOM 394 NE2 GLN A 27 3.204 7.316 -2.684 1.00 0.00 N ATOM 0 H GLN A 27 -1.111 3.137 -4.059 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.037 5.473 -5.548 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.363 6.506 -3.538 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.547 4.997 -2.666 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.398 5.776 -1.744 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.040 4.775 -3.032 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.432 6.880 -1.791 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.762 8.098 -3.028 1.00 0.00 H new ATOM 403 N LEU A 28 2.310 4.529 -5.481 1.00 0.00 N ATOM 404 CA LEU A 28 3.548 3.840 -5.757 1.00 0.00 C ATOM 405 C LEU A 28 4.476 3.906 -4.547 1.00 0.00 C ATOM 406 O LEU A 28 4.743 4.972 -3.996 1.00 0.00 O ATOM 407 CB LEU A 28 4.207 4.377 -7.056 1.00 0.00 C ATOM 408 CG LEU A 28 4.971 5.725 -7.027 1.00 0.00 C ATOM 409 CD1 LEU A 28 4.195 6.822 -6.325 1.00 0.00 C ATOM 410 CD2 LEU A 28 6.361 5.561 -6.428 1.00 0.00 C ATOM 0 H LEU A 28 2.317 5.520 -5.721 1.00 0.00 H new ATOM 0 HA LEU A 28 3.335 2.786 -5.936 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.903 3.615 -7.407 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.423 4.463 -7.808 1.00 0.00 H new ATOM 0 HG LEU A 28 5.085 6.039 -8.064 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.778 7.743 -6.335 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.249 6.986 -6.841 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.000 6.527 -5.294 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.871 6.524 -6.422 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.276 5.189 -5.407 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.933 4.851 -7.026 1.00 0.00 H new ATOM 422 N GLY A 29 4.888 2.746 -4.089 1.00 0.00 N ATOM 423 CA GLY A 29 5.820 2.663 -2.992 1.00 0.00 C ATOM 424 C GLY A 29 6.261 1.237 -2.787 1.00 0.00 C ATOM 425 O GLY A 29 5.513 0.309 -3.101 1.00 0.00 O ATOM 0 H GLY A 29 4.590 1.845 -4.462 1.00 0.00 H new ATOM 0 HA2 GLY A 29 6.686 3.293 -3.193 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.355 3.041 -2.082 1.00 0.00 H new ATOM 429 N LEU A 30 7.462 1.044 -2.285 1.00 0.00 N ATOM 430 CA LEU A 30 7.996 -0.298 -2.141 1.00 0.00 C ATOM 431 C LEU A 30 7.588 -0.954 -0.832 1.00 0.00 C ATOM 432 O LEU A 30 7.888 -0.462 0.258 1.00 0.00 O ATOM 433 CB LEU A 30 9.512 -0.299 -2.293 1.00 0.00 C ATOM 434 CG LEU A 30 9.982 -0.402 -3.742 1.00 0.00 C ATOM 435 CD1 LEU A 30 10.172 0.980 -4.339 1.00 0.00 C ATOM 436 CD2 LEU A 30 11.248 -1.232 -3.843 1.00 0.00 C ATOM 0 H LEU A 30 8.084 1.790 -1.972 1.00 0.00 H new ATOM 0 HA LEU A 30 7.561 -0.894 -2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.913 0.614 -1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 30 9.925 -1.133 -1.726 1.00 0.00 H new ATOM 0 HG LEU A 30 9.211 -0.912 -4.320 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.507 0.887 -5.372 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.226 1.521 -4.312 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.919 1.526 -3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.563 -1.290 -4.885 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.036 -0.767 -3.252 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.056 -2.236 -3.465 1.00 0.00 H new ATOM 448 N CYS A 31 6.886 -2.066 -0.967 1.00 0.00 N ATOM 449 CA CYS A 31 6.527 -2.906 0.161 1.00 0.00 C ATOM 450 C CYS A 31 7.169 -4.266 -0.013 1.00 0.00 C ATOM 451 O CYS A 31 6.985 -4.908 -1.050 1.00 0.00 O ATOM 452 CB CYS A 31 5.017 -3.071 0.240 1.00 0.00 C ATOM 453 SG CYS A 31 4.118 -1.492 0.364 1.00 0.00 S ATOM 0 H CYS A 31 6.548 -2.412 -1.865 1.00 0.00 H new ATOM 0 HA CYS A 31 6.879 -2.438 1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.672 -3.608 -0.643 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.772 -3.688 1.104 1.00 0.00 H new ATOM 458 N PRO A 32 7.932 -4.736 0.971 1.00 0.00 N ATOM 459 CA PRO A 32 8.633 -5.995 0.842 1.00 0.00 C ATOM 460 C PRO A 32 7.816 -7.159 1.384 1.00 0.00 C ATOM 461 O PRO A 32 7.804 -7.400 2.586 1.00 0.00 O ATOM 462 CB PRO A 32 9.850 -5.746 1.725 1.00 0.00 C ATOM 463 CG PRO A 32 9.314 -4.916 2.852 1.00 0.00 C ATOM 464 CD PRO A 32 8.173 -4.104 2.280 1.00 0.00 C ATOM 0 HA PRO A 32 8.857 -6.266 -0.190 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.279 -6.680 2.086 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.637 -5.222 1.182 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.969 -5.548 3.670 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.089 -4.265 3.258 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.289 -4.147 2.917 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.440 -3.052 2.176 1.00 0.00 H new ATOM 472 N LEU A 33 7.197 -7.904 0.472 1.00 0.00 N ATOM 473 CA LEU A 33 6.439 -9.110 0.806 1.00 0.00 C ATOM 474 C LEU A 33 5.965 -9.799 -0.469 1.00 0.00 C ATOM 475 O LEU A 33 6.733 -10.497 -1.127 1.00 0.00 O ATOM 476 CB LEU A 33 5.228 -8.809 1.713 1.00 0.00 C ATOM 477 CG LEU A 33 5.531 -8.697 3.212 1.00 0.00 C ATOM 478 CD1 LEU A 33 4.266 -8.489 4.020 1.00 0.00 C ATOM 479 CD2 LEU A 33 6.276 -9.924 3.694 1.00 0.00 C ATOM 0 H LEU A 33 7.206 -7.688 -0.525 1.00 0.00 H new ATOM 0 HA LEU A 33 7.109 -9.768 1.359 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.773 -7.875 1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.486 -9.594 1.569 1.00 0.00 H new ATOM 0 HG LEU A 33 6.164 -7.822 3.360 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.518 -8.414 5.078 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.775 -7.571 3.698 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.593 -9.333 3.866 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.483 -9.828 4.760 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.667 -10.811 3.521 1.00 0.00 H new ATOM 0 HD23 LEU A 33 7.215 -10.017 3.149 1.00 0.00 H new ATOM 491 N LYS A 34 4.703 -9.581 -0.827 1.00 0.00 N ATOM 492 CA LYS A 34 4.129 -10.180 -2.021 1.00 0.00 C ATOM 493 C LYS A 34 3.458 -9.117 -2.891 1.00 0.00 C ATOM 494 O LYS A 34 4.094 -8.147 -3.303 1.00 0.00 O ATOM 495 CB LYS A 34 3.113 -11.253 -1.623 1.00 0.00 C ATOM 496 CG LYS A 34 3.707 -12.365 -0.772 1.00 0.00 C ATOM 497 CD LYS A 34 2.719 -13.504 -0.542 1.00 0.00 C ATOM 498 CE LYS A 34 2.334 -14.201 -1.842 1.00 0.00 C ATOM 499 NZ LYS A 34 3.518 -14.720 -2.576 1.00 0.00 N ATOM 0 H LYS A 34 4.058 -8.990 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 34 4.930 -10.639 -2.600 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.296 -10.783 -1.075 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.683 -11.687 -2.525 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.601 -12.755 -1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.019 -11.957 0.189 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.157 -14.231 0.142 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.822 -13.114 -0.061 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.655 -15.025 -1.623 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.792 -13.503 -2.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.307 -15.667 -2.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.747 -14.080 -3.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.330 -14.777 -1.929 1.00 0.00 H new ATOM 513 N ARG A 35 2.162 -9.287 -3.133 1.00 0.00 N ATOM 514 CA ARG A 35 1.378 -8.365 -3.951 1.00 0.00 C ATOM 515 C ARG A 35 0.968 -7.124 -3.171 1.00 0.00 C ATOM 516 O ARG A 35 -0.095 -6.552 -3.407 1.00 0.00 O ATOM 517 CB ARG A 35 0.132 -9.068 -4.479 1.00 0.00 C ATOM 518 CG ARG A 35 0.417 -10.072 -5.577 1.00 0.00 C ATOM 519 CD ARG A 35 1.053 -9.409 -6.791 1.00 0.00 C ATOM 520 NE ARG A 35 0.292 -8.247 -7.251 1.00 0.00 N ATOM 521 CZ ARG A 35 0.560 -7.574 -8.366 1.00 0.00 C ATOM 522 NH1 ARG A 35 1.549 -7.964 -9.165 1.00 0.00 N ATOM 523 NH2 ARG A 35 -0.166 -6.510 -8.680 1.00 0.00 N ATOM 0 H ARG A 35 1.623 -10.071 -2.766 1.00 0.00 H new ATOM 0 HA ARG A 35 2.007 -8.048 -4.783 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.364 -9.578 -3.653 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.565 -8.319 -4.856 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.080 -10.849 -5.197 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.511 -10.561 -5.873 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.069 -9.101 -6.543 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.129 -10.135 -7.601 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.493 -7.934 -6.681 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.107 -8.783 -8.924 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.750 -7.444 -10.019 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.925 -6.212 -8.068 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.035 -5.990 -9.534 1.00 0.00 H new ATOM 537 N TRP A 36 1.806 -6.715 -2.240 1.00 0.00 N ATOM 538 CA TRP A 36 1.473 -5.619 -1.358 1.00 0.00 C ATOM 539 C TRP A 36 1.574 -4.279 -2.083 1.00 0.00 C ATOM 540 O TRP A 36 2.625 -3.913 -2.618 1.00 0.00 O ATOM 541 CB TRP A 36 2.364 -5.659 -0.120 1.00 0.00 C ATOM 542 CG TRP A 36 1.974 -6.751 0.833 1.00 0.00 C ATOM 543 CD1 TRP A 36 1.946 -8.096 0.588 1.00 0.00 C ATOM 544 CD2 TRP A 36 1.539 -6.585 2.183 1.00 0.00 C ATOM 545 NE1 TRP A 36 1.533 -8.770 1.708 1.00 0.00 N ATOM 546 CE2 TRP A 36 1.275 -7.866 2.701 1.00 0.00 C ATOM 547 CE3 TRP A 36 1.350 -5.480 3.007 1.00 0.00 C ATOM 548 CZ2 TRP A 36 0.834 -8.064 4.008 1.00 0.00 C ATOM 549 CZ3 TRP A 36 0.909 -5.679 4.294 1.00 0.00 C ATOM 550 CH2 TRP A 36 0.656 -6.958 4.785 1.00 0.00 C ATOM 0 H TRP A 36 2.724 -7.127 -2.076 1.00 0.00 H new ATOM 0 HA TRP A 36 0.437 -5.729 -1.036 1.00 0.00 H new ATOM 0 HB2 TRP A 36 3.400 -5.801 -0.426 1.00 0.00 H new ATOM 0 HB3 TRP A 36 2.312 -4.698 0.392 1.00 0.00 H new ATOM 0 HD1 TRP A 36 2.211 -8.560 -0.351 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.434 -9.782 1.788 1.00 0.00 H new ATOM 0 HE3 TRP A 36 1.546 -4.483 2.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 0.641 -9.055 4.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.755 -4.826 4.938 1.00 0.00 H new ATOM 0 HH2 TRP A 36 0.312 -7.076 5.802 1.00 0.00 H new ATOM 561 N THR A 37 0.454 -3.579 -2.111 1.00 0.00 N ATOM 562 CA THR A 37 0.323 -2.309 -2.813 1.00 0.00 C ATOM 563 C THR A 37 0.478 -1.141 -1.841 1.00 0.00 C ATOM 564 O THR A 37 0.160 -1.277 -0.656 1.00 0.00 O ATOM 565 CB THR A 37 -1.062 -2.255 -3.508 1.00 0.00 C ATOM 566 OG1 THR A 37 -1.030 -3.040 -4.708 1.00 0.00 O ATOM 567 CG2 THR A 37 -1.509 -0.829 -3.826 1.00 0.00 C ATOM 0 H THR A 37 -0.401 -3.877 -1.642 1.00 0.00 H new ATOM 0 HA THR A 37 1.109 -2.228 -3.564 1.00 0.00 H new ATOM 0 HB THR A 37 -1.791 -2.666 -2.810 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.907 -3.006 -5.145 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.485 -0.853 -4.311 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.578 -0.255 -2.902 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.784 -0.360 -4.492 1.00 0.00 H new ATOM 575 N CYS A 38 0.971 0.002 -2.323 1.00 0.00 N ATOM 576 CA CYS A 38 1.048 1.169 -1.476 1.00 0.00 C ATOM 577 C CYS A 38 -0.272 1.896 -1.540 1.00 0.00 C ATOM 578 O CYS A 38 -0.486 2.739 -2.397 1.00 0.00 O ATOM 579 CB CYS A 38 2.177 2.108 -1.896 1.00 0.00 C ATOM 580 SG CYS A 38 2.525 3.391 -0.650 1.00 0.00 S ATOM 0 H CYS A 38 1.313 0.133 -3.275 1.00 0.00 H new ATOM 0 HA CYS A 38 1.261 0.844 -0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.081 1.526 -2.074 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.914 2.586 -2.840 1.00 0.00 H new ATOM 585 N CYS A 39 -1.177 1.543 -0.663 1.00 0.00 N ATOM 586 CA CYS A 39 -2.474 2.157 -0.665 1.00 0.00 C ATOM 587 C CYS A 39 -2.462 3.437 0.127 1.00 0.00 C ATOM 588 O CYS A 39 -2.303 3.430 1.351 1.00 0.00 O ATOM 589 CB CYS A 39 -3.506 1.196 -0.121 1.00 0.00 C ATOM 590 SG CYS A 39 -4.198 0.082 -1.381 1.00 0.00 S ATOM 0 H CYS A 39 -1.038 0.835 0.058 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.739 2.404 -1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.053 0.599 0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.317 1.765 0.333 1.00 0.00 H new ATOM 595 N LYS A 40 -2.602 4.532 -0.592 1.00 0.00 N ATOM 596 CA LYS A 40 -2.723 5.838 0.018 1.00 0.00 C ATOM 597 C LYS A 40 -4.089 5.914 0.688 1.00 0.00 C ATOM 598 O LYS A 40 -5.087 6.292 0.064 1.00 0.00 O ATOM 599 CB LYS A 40 -2.530 6.933 -1.046 1.00 0.00 C ATOM 600 CG LYS A 40 -2.291 8.335 -0.497 1.00 0.00 C ATOM 601 CD LYS A 40 -3.586 9.051 -0.145 1.00 0.00 C ATOM 602 CE LYS A 40 -3.328 10.504 0.217 1.00 0.00 C ATOM 603 NZ LYS A 40 -4.583 11.228 0.547 1.00 0.00 N ATOM 0 H LYS A 40 -2.635 4.541 -1.611 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.952 5.997 0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.685 6.659 -1.678 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.412 6.956 -1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.662 8.272 0.391 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.744 8.922 -1.234 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.274 9.000 -0.989 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.069 8.545 0.691 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.649 10.550 1.068 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.831 11.002 -0.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.356 12.088 1.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.074 11.489 -0.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.198 10.614 1.118 1.00 0.00 H new ATOM 617 N GLU A 41 -4.108 5.468 1.945 1.00 0.00 N ATOM 618 CA GLU A 41 -5.309 5.374 2.761 1.00 0.00 C ATOM 619 C GLU A 41 -6.229 4.254 2.280 1.00 0.00 C ATOM 620 O GLU A 41 -6.201 3.850 1.113 1.00 0.00 O ATOM 621 CB GLU A 41 -6.053 6.700 2.816 1.00 0.00 C ATOM 622 CG GLU A 41 -5.268 7.804 3.497 1.00 0.00 C ATOM 623 CD GLU A 41 -5.960 9.146 3.425 1.00 0.00 C ATOM 624 OE1 GLU A 41 -7.004 9.324 4.083 1.00 0.00 O ATOM 625 OE2 GLU A 41 -5.450 10.040 2.721 1.00 0.00 O ATOM 0 H GLU A 41 -3.267 5.156 2.431 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.988 5.129 3.774 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.299 7.012 1.801 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.996 6.557 3.343 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.108 7.538 4.542 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.284 7.882 3.034 1.00 0.00 H new