USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=9 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=-0.008) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0675 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 12 LYS NZ :NH3+ -164:sc= 1.06 (180deg=0.762) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.184 F(o=-0.79,f=-0.18) USER MOD Single : A 16 CYS SG : rot -70:sc= -11.8! USER MOD Single : A 18 SER OG : rot 180:sc= -0.176 USER MOD Single : A 20 LYS NZ :NH3+ -172:sc=-0.00885 (180deg=-0.116) USER MOD Single : A 27 GLN : amide:sc= -1.05 K(o=-1.1,f=-6.9!) USER MOD Single : A 34 LYS NZ :NH3+ -165:sc= -0.0338 (180deg=-0.257) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 145:sc= 0.941 (180deg=-0.747) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 12.611 4.691 -2.332 1.00 0.00 N ATOM 87 CA HIS A 7 11.330 5.342 -2.101 1.00 0.00 C ATOM 88 C HIS A 7 10.297 4.318 -1.665 1.00 0.00 C ATOM 89 O HIS A 7 9.698 3.628 -2.485 1.00 0.00 O ATOM 90 CB HIS A 7 10.844 6.063 -3.359 1.00 0.00 C ATOM 91 CG HIS A 7 11.737 7.183 -3.791 1.00 0.00 C ATOM 92 ND1 HIS A 7 12.523 7.124 -4.921 1.00 0.00 N ATOM 93 CD2 HIS A 7 11.968 8.397 -3.238 1.00 0.00 C ATOM 94 CE1 HIS A 7 13.203 8.248 -5.042 1.00 0.00 C ATOM 95 NE2 HIS A 7 12.884 9.038 -4.035 1.00 0.00 N ATOM 0 HA HIS A 7 11.464 6.081 -1.311 1.00 0.00 H new ATOM 0 HB2 HIS A 7 10.761 5.342 -4.172 1.00 0.00 H new ATOM 0 HB3 HIS A 7 9.844 6.456 -3.179 1.00 0.00 H new ATOM 0 HD2 HIS A 7 11.516 8.788 -2.338 1.00 0.00 H new ATOM 0 HE1 HIS A 7 13.902 8.482 -5.831 1.00 0.00 H new ATOM 0 HE2 HIS A 7 13.257 9.974 -3.874 1.00 0.00 H new ATOM 104 N THR A 8 10.088 4.243 -0.366 1.00 0.00 N ATOM 105 CA THR A 8 9.195 3.263 0.218 1.00 0.00 C ATOM 106 C THR A 8 7.727 3.644 0.029 1.00 0.00 C ATOM 107 O THR A 8 7.409 4.595 -0.689 1.00 0.00 O ATOM 108 CB THR A 8 9.511 3.065 1.711 1.00 0.00 C ATOM 109 OG1 THR A 8 9.888 4.318 2.298 1.00 0.00 O ATOM 110 CG2 THR A 8 10.633 2.054 1.898 1.00 0.00 C ATOM 0 H THR A 8 10.532 4.860 0.314 1.00 0.00 H new ATOM 0 HA THR A 8 9.359 2.321 -0.306 1.00 0.00 H new ATOM 0 HB THR A 8 8.616 2.685 2.204 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.087 4.187 3.249 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.838 1.931 2.961 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.334 1.096 1.473 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.531 2.410 1.394 1.00 0.00 H new ATOM 118 N CYS A 9 6.834 2.909 0.667 1.00 0.00 N ATOM 119 CA CYS A 9 5.410 3.135 0.497 1.00 0.00 C ATOM 120 C CYS A 9 4.921 4.131 1.527 1.00 0.00 C ATOM 121 O CYS A 9 4.532 5.257 1.181 1.00 0.00 O ATOM 122 CB CYS A 9 4.647 1.821 0.657 1.00 0.00 C ATOM 123 SG CYS A 9 5.027 0.577 -0.616 1.00 0.00 S ATOM 0 H CYS A 9 7.069 2.151 1.307 1.00 0.00 H new ATOM 0 HA CYS A 9 5.234 3.532 -0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.871 1.401 1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.577 2.030 0.637 1.00 0.00 H new ATOM 128 N GLN A 10 4.959 3.737 2.791 1.00 0.00 N ATOM 129 CA GLN A 10 4.591 4.643 3.857 1.00 0.00 C ATOM 130 C GLN A 10 5.744 5.604 4.086 1.00 0.00 C ATOM 131 O GLN A 10 6.743 5.262 4.721 1.00 0.00 O ATOM 132 CB GLN A 10 4.236 3.855 5.125 1.00 0.00 C ATOM 133 CG GLN A 10 5.199 2.718 5.440 1.00 0.00 C ATOM 134 CD GLN A 10 4.593 1.675 6.357 1.00 0.00 C ATOM 135 OE1 GLN A 10 3.732 1.974 7.182 1.00 0.00 O ATOM 136 NE2 GLN A 10 5.039 0.436 6.218 1.00 0.00 N ATOM 0 H GLN A 10 5.238 2.805 3.097 1.00 0.00 H new ATOM 0 HA GLN A 10 3.705 5.217 3.585 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.212 4.541 5.971 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.231 3.446 5.017 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.509 2.242 4.510 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.097 3.126 5.904 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.755 0.227 5.522 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.667 -0.309 6.807 1.00 0.00 H new ATOM 145 N ASP A 11 5.559 6.819 3.591 1.00 0.00 N ATOM 146 CA ASP A 11 6.619 7.822 3.501 1.00 0.00 C ATOM 147 C ASP A 11 6.190 8.888 2.510 1.00 0.00 C ATOM 148 O ASP A 11 6.225 10.083 2.805 1.00 0.00 O ATOM 149 CB ASP A 11 7.945 7.208 3.024 1.00 0.00 C ATOM 150 CG ASP A 11 9.080 8.212 3.001 1.00 0.00 C ATOM 151 OD1 ASP A 11 9.713 8.429 4.057 1.00 0.00 O ATOM 152 OD2 ASP A 11 9.358 8.776 1.927 1.00 0.00 O ATOM 0 H ASP A 11 4.660 7.143 3.236 1.00 0.00 H new ATOM 0 HA ASP A 11 6.779 8.243 4.493 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.213 6.378 3.678 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.811 6.795 2.024 1.00 0.00 H new ATOM 157 N LYS A 12 5.770 8.441 1.326 1.00 0.00 N ATOM 158 CA LYS A 12 5.317 9.363 0.292 1.00 0.00 C ATOM 159 C LYS A 12 3.800 9.347 0.174 1.00 0.00 C ATOM 160 O LYS A 12 3.173 10.369 -0.099 1.00 0.00 O ATOM 161 CB LYS A 12 5.873 8.961 -1.077 1.00 0.00 C ATOM 162 CG LYS A 12 7.337 8.546 -1.096 1.00 0.00 C ATOM 163 CD LYS A 12 7.766 8.130 -2.499 1.00 0.00 C ATOM 164 CE LYS A 12 7.114 6.822 -2.936 1.00 0.00 C ATOM 165 NZ LYS A 12 7.146 6.650 -4.413 1.00 0.00 N ATOM 0 H LYS A 12 5.735 7.456 1.064 1.00 0.00 H new ATOM 0 HA LYS A 12 5.670 10.353 0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.275 8.136 -1.464 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.742 9.798 -1.762 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.958 9.373 -0.752 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.494 7.719 -0.403 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.505 8.918 -3.206 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.850 8.021 -2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.627 5.985 -2.462 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.080 6.799 -2.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.472 5.908 -4.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.884 7.545 -4.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.104 6.376 -4.710 1.00 0.00 H new ATOM 179 N GLY A 13 3.221 8.172 0.369 1.00 0.00 N ATOM 180 CA GLY A 13 1.798 8.006 0.163 1.00 0.00 C ATOM 181 C GLY A 13 1.090 7.435 1.361 1.00 0.00 C ATOM 182 O GLY A 13 0.550 8.159 2.196 1.00 0.00 O ATOM 0 H GLY A 13 3.712 7.329 0.667 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.358 8.972 -0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.635 7.352 -0.694 1.00 0.00 H new ATOM 186 N GLY A 14 1.097 6.119 1.431 1.00 0.00 N ATOM 187 CA GLY A 14 0.406 5.419 2.482 1.00 0.00 C ATOM 188 C GLY A 14 1.034 4.077 2.778 1.00 0.00 C ATOM 189 O GLY A 14 2.106 3.768 2.269 1.00 0.00 O ATOM 0 H GLY A 14 1.578 5.514 0.765 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.409 6.028 3.386 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.637 5.276 2.198 1.00 0.00 H new ATOM 193 N HIS A 15 0.339 3.256 3.544 1.00 0.00 N ATOM 194 CA HIS A 15 0.919 2.033 4.079 1.00 0.00 C ATOM 195 C HIS A 15 0.715 0.872 3.117 1.00 0.00 C ATOM 196 O HIS A 15 -0.104 0.945 2.201 1.00 0.00 O ATOM 197 CB HIS A 15 0.278 1.709 5.434 1.00 0.00 C ATOM 198 CG HIS A 15 -1.129 1.191 5.340 1.00 0.00 C ATOM 199 ND1 HIS A 15 -2.209 1.663 4.667 1.00 0.00 N flip ATOM 200 CD2 HIS A 15 -1.550 0.041 5.972 1.00 0.00 C flip ATOM 201 CE1 HIS A 15 -3.241 0.795 4.905 1.00 0.00 C flip ATOM 202 NE2 HIS A 15 -2.819 -0.173 5.690 1.00 0.00 N flip ATOM 0 H HIS A 15 -0.633 3.413 3.812 1.00 0.00 H new ATOM 0 HA HIS A 15 1.990 2.184 4.210 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.892 0.969 5.947 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.282 2.608 6.050 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.936 -0.587 6.600 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.242 0.890 4.511 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -3.380 -0.957 6.024 1.00 0.00 H new ATOM 211 N CYS A 16 1.460 -0.193 3.336 1.00 0.00 N ATOM 212 CA CYS A 16 1.381 -1.366 2.488 1.00 0.00 C ATOM 213 C CYS A 16 0.169 -2.200 2.856 1.00 0.00 C ATOM 214 O CYS A 16 -0.086 -2.448 4.034 1.00 0.00 O ATOM 215 CB CYS A 16 2.652 -2.197 2.627 1.00 0.00 C ATOM 216 SG CYS A 16 4.163 -1.295 2.153 1.00 0.00 S ATOM 0 H CYS A 16 2.132 -0.270 4.100 1.00 0.00 H new ATOM 0 HA CYS A 16 1.281 -1.044 1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.747 -2.532 3.660 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.562 -3.090 2.009 1.00 0.00 H new ATOM 0 HG CYS A 16 4.171 -1.108 0.867 1.00 0.00 H new ATOM 221 N VAL A 17 -0.583 -2.614 1.853 1.00 0.00 N ATOM 222 CA VAL A 17 -1.763 -3.422 2.080 1.00 0.00 C ATOM 223 C VAL A 17 -1.656 -4.737 1.340 1.00 0.00 C ATOM 224 O VAL A 17 -1.149 -4.806 0.217 1.00 0.00 O ATOM 225 CB VAL A 17 -3.063 -2.695 1.663 1.00 0.00 C ATOM 226 CG1 VAL A 17 -3.266 -1.439 2.496 1.00 0.00 C ATOM 227 CG2 VAL A 17 -3.062 -2.361 0.177 1.00 0.00 C ATOM 0 H VAL A 17 -0.396 -2.403 0.873 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.816 -3.608 3.153 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.896 -3.372 1.849 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.186 -0.942 2.187 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.336 -1.709 3.550 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.422 -0.765 2.349 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.990 -1.851 -0.082 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.216 -1.712 -0.050 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.980 -3.280 -0.403 1.00 0.00 H new ATOM 237 N SER A 18 -2.106 -5.778 2.003 1.00 0.00 N ATOM 238 CA SER A 18 -2.083 -7.112 1.459 1.00 0.00 C ATOM 239 C SER A 18 -3.064 -7.217 0.289 1.00 0.00 C ATOM 240 O SER A 18 -4.046 -6.475 0.241 1.00 0.00 O ATOM 241 CB SER A 18 -2.408 -8.105 2.571 1.00 0.00 C ATOM 242 OG SER A 18 -3.724 -7.922 3.066 1.00 0.00 O ATOM 0 H SER A 18 -2.501 -5.720 2.942 1.00 0.00 H new ATOM 0 HA SER A 18 -1.092 -7.347 1.070 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.298 -9.122 2.195 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.693 -7.987 3.385 1.00 0.00 H new ATOM 0 HG SER A 18 -3.900 -8.575 3.775 1.00 0.00 H new ATOM 248 N PRO A 19 -2.781 -8.108 -0.686 1.00 0.00 N ATOM 249 CA PRO A 19 -3.540 -8.225 -1.953 1.00 0.00 C ATOM 250 C PRO A 19 -5.022 -8.606 -1.801 1.00 0.00 C ATOM 251 O PRO A 19 -5.590 -9.257 -2.681 1.00 0.00 O ATOM 252 CB PRO A 19 -2.806 -9.342 -2.702 1.00 0.00 C ATOM 253 CG PRO A 19 -2.103 -10.103 -1.640 1.00 0.00 C ATOM 254 CD PRO A 19 -1.673 -9.070 -0.647 1.00 0.00 C ATOM 0 HA PRO A 19 -3.570 -7.258 -2.454 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.503 -9.977 -3.250 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.104 -8.936 -3.430 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.761 -10.842 -1.182 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.247 -10.645 -2.043 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.540 -9.495 0.348 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.726 -8.609 -0.926 1.00 0.00 H new ATOM 262 N LYS A 20 -5.644 -8.217 -0.701 1.00 0.00 N ATOM 263 CA LYS A 20 -7.065 -8.461 -0.500 1.00 0.00 C ATOM 264 C LYS A 20 -7.697 -7.297 0.270 1.00 0.00 C ATOM 265 O LYS A 20 -8.832 -7.382 0.746 1.00 0.00 O ATOM 266 CB LYS A 20 -7.278 -9.782 0.249 1.00 0.00 C ATOM 267 CG LYS A 20 -8.683 -10.349 0.103 1.00 0.00 C ATOM 268 CD LYS A 20 -8.841 -11.652 0.868 1.00 0.00 C ATOM 269 CE LYS A 20 -10.196 -12.295 0.613 1.00 0.00 C ATOM 270 NZ LYS A 20 -11.321 -11.398 0.990 1.00 0.00 N ATOM 0 H LYS A 20 -5.187 -7.729 0.070 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.550 -8.536 -1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.560 -10.516 -0.116 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.066 -9.628 1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.409 -9.622 0.467 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.901 -10.517 -0.952 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.050 -12.343 0.577 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.723 -11.464 1.935 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.280 -12.557 -0.442 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.268 -13.224 1.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.218 -11.921 0.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.184 -11.059 1.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.349 -10.585 0.342 1.00 0.00 H new ATOM 284 N ILE A 21 -6.955 -6.206 0.387 1.00 0.00 N ATOM 285 CA ILE A 21 -7.431 -5.031 1.104 1.00 0.00 C ATOM 286 C ILE A 21 -8.039 -4.027 0.133 1.00 0.00 C ATOM 287 O ILE A 21 -7.469 -3.749 -0.925 1.00 0.00 O ATOM 288 CB ILE A 21 -6.291 -4.346 1.894 1.00 0.00 C ATOM 289 CG1 ILE A 21 -5.626 -5.339 2.851 1.00 0.00 C ATOM 290 CG2 ILE A 21 -6.812 -3.139 2.662 1.00 0.00 C ATOM 291 CD1 ILE A 21 -6.568 -5.943 3.869 1.00 0.00 C ATOM 0 H ILE A 21 -6.019 -6.109 -0.006 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.190 -5.368 1.811 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.545 -4.001 1.178 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.175 -6.142 2.268 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.816 -4.833 3.377 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.992 -2.674 3.209 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.236 -2.418 1.963 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.582 -3.459 3.364 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.019 -6.635 4.508 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.000 -5.150 4.480 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.365 -6.480 3.354 1.00 0.00 H new ATOM 303 N ARG A 22 -9.202 -3.502 0.494 1.00 0.00 N ATOM 304 CA ARG A 22 -9.874 -2.493 -0.301 1.00 0.00 C ATOM 305 C ARG A 22 -9.095 -1.181 -0.241 1.00 0.00 C ATOM 306 O ARG A 22 -8.955 -0.579 0.825 1.00 0.00 O ATOM 307 CB ARG A 22 -11.307 -2.325 0.219 1.00 0.00 C ATOM 308 CG ARG A 22 -12.142 -1.307 -0.534 1.00 0.00 C ATOM 309 CD ARG A 22 -11.985 0.094 0.041 1.00 0.00 C ATOM 310 NE ARG A 22 -12.324 0.145 1.463 1.00 0.00 N ATOM 311 CZ ARG A 22 -13.161 1.032 2.003 1.00 0.00 C ATOM 312 NH1 ARG A 22 -13.788 1.919 1.239 1.00 0.00 N ATOM 313 NH2 ARG A 22 -13.376 1.020 3.311 1.00 0.00 N ATOM 0 H ARG A 22 -9.702 -3.765 1.344 1.00 0.00 H new ATOM 0 HA ARG A 22 -9.918 -2.800 -1.346 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.810 -3.291 0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -11.266 -2.035 1.269 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.850 -1.303 -1.584 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -13.191 -1.599 -0.496 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.958 0.430 -0.099 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.624 0.785 -0.509 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.893 -0.542 2.081 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.631 1.925 0.231 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.426 2.594 1.660 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.902 0.335 3.899 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.015 1.696 3.729 1.00 0.00 H new ATOM 327 N CYS A 23 -8.582 -0.751 -1.384 1.00 0.00 N ATOM 328 CA CYS A 23 -7.766 0.450 -1.446 1.00 0.00 C ATOM 329 C CYS A 23 -8.574 1.619 -1.995 1.00 0.00 C ATOM 330 O CYS A 23 -9.388 1.448 -2.903 1.00 0.00 O ATOM 331 CB CYS A 23 -6.546 0.207 -2.335 1.00 0.00 C ATOM 332 SG CYS A 23 -5.237 1.460 -2.141 1.00 0.00 S ATOM 0 H CYS A 23 -8.717 -1.217 -2.281 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.436 0.695 -0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.132 -0.776 -2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.865 0.186 -3.377 1.00 0.00 H new ATOM 337 N LEU A 24 -8.357 2.803 -1.433 1.00 0.00 N ATOM 338 CA LEU A 24 -9.048 4.000 -1.892 1.00 0.00 C ATOM 339 C LEU A 24 -8.215 4.734 -2.933 1.00 0.00 C ATOM 340 O LEU A 24 -8.719 5.090 -3.998 1.00 0.00 O ATOM 341 CB LEU A 24 -9.387 4.934 -0.726 1.00 0.00 C ATOM 342 CG LEU A 24 -10.654 4.580 0.065 1.00 0.00 C ATOM 343 CD1 LEU A 24 -11.877 4.586 -0.843 1.00 0.00 C ATOM 344 CD2 LEU A 24 -10.507 3.233 0.755 1.00 0.00 C ATOM 0 H LEU A 24 -7.709 2.958 -0.661 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.985 3.684 -2.351 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.542 4.946 -0.037 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.495 5.946 -1.115 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.793 5.341 0.833 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.763 4.332 -0.261 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.001 5.577 -1.280 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.743 3.853 -1.638 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.418 3.006 1.308 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.334 2.458 0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.663 3.267 1.444 1.00 0.00 H new ATOM 356 N GLU A 25 -6.948 4.977 -2.627 1.00 0.00 N ATOM 357 CA GLU A 25 -6.045 5.549 -3.611 1.00 0.00 C ATOM 358 C GLU A 25 -4.763 4.729 -3.676 1.00 0.00 C ATOM 359 O GLU A 25 -3.960 4.746 -2.746 1.00 0.00 O ATOM 360 CB GLU A 25 -5.743 7.011 -3.274 1.00 0.00 C ATOM 361 CG GLU A 25 -4.834 7.702 -4.278 1.00 0.00 C ATOM 362 CD GLU A 25 -4.623 9.167 -3.957 1.00 0.00 C ATOM 363 OE1 GLU A 25 -3.554 9.518 -3.413 1.00 0.00 O ATOM 364 OE2 GLU A 25 -5.531 9.977 -4.237 1.00 0.00 O ATOM 0 H GLU A 25 -6.528 4.789 -1.717 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.523 5.522 -4.590 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.682 7.560 -3.212 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.280 7.058 -2.288 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.869 7.195 -4.299 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.264 7.610 -5.276 1.00 0.00 H new ATOM 371 N GLU A 26 -4.588 3.986 -4.761 1.00 0.00 N ATOM 372 CA GLU A 26 -3.398 3.170 -4.928 1.00 0.00 C ATOM 373 C GLU A 26 -2.164 4.041 -5.093 1.00 0.00 C ATOM 374 O GLU A 26 -2.166 5.030 -5.830 1.00 0.00 O ATOM 375 CB GLU A 26 -3.536 2.213 -6.110 1.00 0.00 C ATOM 376 CG GLU A 26 -4.538 1.096 -5.863 1.00 0.00 C ATOM 377 CD GLU A 26 -4.566 0.077 -6.982 1.00 0.00 C ATOM 378 OE1 GLU A 26 -3.634 -0.750 -7.064 1.00 0.00 O ATOM 379 OE2 GLU A 26 -5.529 0.084 -7.777 1.00 0.00 O ATOM 0 H GLU A 26 -5.252 3.933 -5.533 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.283 2.572 -4.024 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.840 2.777 -6.992 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.562 1.776 -6.331 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.293 0.594 -4.927 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.533 1.526 -5.744 1.00 0.00 H new ATOM 386 N GLN A 27 -1.123 3.655 -4.395 1.00 0.00 N ATOM 387 CA GLN A 27 0.113 4.403 -4.340 1.00 0.00 C ATOM 388 C GLN A 27 1.280 3.508 -4.749 1.00 0.00 C ATOM 389 O GLN A 27 1.222 2.277 -4.609 1.00 0.00 O ATOM 390 CB GLN A 27 0.281 4.964 -2.916 1.00 0.00 C ATOM 391 CG GLN A 27 1.711 5.149 -2.437 1.00 0.00 C ATOM 392 CD GLN A 27 2.429 6.300 -3.108 1.00 0.00 C ATOM 393 OE1 GLN A 27 2.135 6.662 -4.246 1.00 0.00 O ATOM 394 NE2 GLN A 27 3.388 6.873 -2.410 1.00 0.00 N ATOM 0 H GLN A 27 -1.109 2.799 -3.840 1.00 0.00 H new ATOM 0 HA GLN A 27 0.092 5.239 -5.040 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.226 5.928 -2.864 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.230 4.297 -2.222 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.706 5.313 -1.359 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.268 4.229 -2.617 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.601 6.543 -1.469 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.918 7.647 -2.811 1.00 0.00 H new ATOM 403 N LEU A 28 2.326 4.135 -5.258 1.00 0.00 N ATOM 404 CA LEU A 28 3.486 3.422 -5.753 1.00 0.00 C ATOM 405 C LEU A 28 4.686 3.648 -4.841 1.00 0.00 C ATOM 406 O LEU A 28 5.041 4.780 -4.509 1.00 0.00 O ATOM 407 CB LEU A 28 3.791 3.819 -7.207 1.00 0.00 C ATOM 408 CG LEU A 28 3.556 5.291 -7.576 1.00 0.00 C ATOM 409 CD1 LEU A 28 4.725 6.168 -7.150 1.00 0.00 C ATOM 410 CD2 LEU A 28 3.308 5.424 -9.069 1.00 0.00 C ATOM 0 H LEU A 28 2.393 5.150 -5.339 1.00 0.00 H new ATOM 0 HA LEU A 28 3.266 2.354 -5.747 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.833 3.576 -7.416 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.181 3.200 -7.865 1.00 0.00 H new ATOM 0 HG LEU A 28 2.673 5.635 -7.037 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.524 7.203 -7.427 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.856 6.101 -6.070 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.634 5.829 -7.647 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.143 6.472 -9.318 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.175 5.053 -9.616 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.428 4.842 -9.345 1.00 0.00 H new ATOM 422 N GLY A 29 5.268 2.553 -4.403 1.00 0.00 N ATOM 423 CA GLY A 29 6.409 2.600 -3.524 1.00 0.00 C ATOM 424 C GLY A 29 7.003 1.222 -3.356 1.00 0.00 C ATOM 425 O GLY A 29 6.648 0.300 -4.092 1.00 0.00 O ATOM 0 H GLY A 29 4.963 1.611 -4.646 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.159 3.279 -3.928 1.00 0.00 H new ATOM 0 HA3 GLY A 29 6.111 2.995 -2.553 1.00 0.00 H new ATOM 429 N LEU A 30 7.891 1.070 -2.398 1.00 0.00 N ATOM 430 CA LEU A 30 8.530 -0.217 -2.162 1.00 0.00 C ATOM 431 C LEU A 30 7.920 -0.925 -0.964 1.00 0.00 C ATOM 432 O LEU A 30 8.212 -0.593 0.187 1.00 0.00 O ATOM 433 CB LEU A 30 10.037 -0.062 -1.949 1.00 0.00 C ATOM 434 CG LEU A 30 10.900 -0.022 -3.215 1.00 0.00 C ATOM 435 CD1 LEU A 30 10.742 -1.303 -4.019 1.00 0.00 C ATOM 436 CD2 LEU A 30 10.562 1.190 -4.061 1.00 0.00 C ATOM 0 H LEU A 30 8.190 1.815 -1.769 1.00 0.00 H new ATOM 0 HA LEU A 30 8.361 -0.821 -3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.211 0.856 -1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.381 -0.887 -1.326 1.00 0.00 H new ATOM 0 HG LEU A 30 11.943 0.059 -2.909 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.364 -1.251 -4.913 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.050 -2.154 -3.412 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.698 -1.424 -4.310 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.187 1.196 -4.954 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.513 1.149 -4.353 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.743 2.098 -3.485 1.00 0.00 H new ATOM 448 N CYS A 31 7.062 -1.888 -1.243 1.00 0.00 N ATOM 449 CA CYS A 31 6.539 -2.763 -0.210 1.00 0.00 C ATOM 450 C CYS A 31 7.223 -4.103 -0.315 1.00 0.00 C ATOM 451 O CYS A 31 7.113 -4.778 -1.339 1.00 0.00 O ATOM 452 CB CYS A 31 5.036 -2.963 -0.353 1.00 0.00 C ATOM 453 SG CYS A 31 4.070 -1.426 -0.183 1.00 0.00 S ATOM 0 H CYS A 31 6.711 -2.085 -2.180 1.00 0.00 H new ATOM 0 HA CYS A 31 6.730 -2.302 0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.829 -3.405 -1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.701 -3.677 0.399 1.00 0.00 H new ATOM 458 N PRO A 32 7.944 -4.521 0.719 1.00 0.00 N ATOM 459 CA PRO A 32 8.668 -5.765 0.673 1.00 0.00 C ATOM 460 C PRO A 32 7.871 -6.891 1.307 1.00 0.00 C ATOM 461 O PRO A 32 7.895 -7.062 2.523 1.00 0.00 O ATOM 462 CB PRO A 32 9.880 -5.421 1.533 1.00 0.00 C ATOM 463 CG PRO A 32 9.335 -4.506 2.593 1.00 0.00 C ATOM 464 CD PRO A 32 8.104 -3.843 2.010 1.00 0.00 C ATOM 0 HA PRO A 32 8.900 -6.111 -0.334 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.325 -6.315 1.970 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.658 -4.932 0.947 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.083 -5.065 3.494 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.077 -3.760 2.878 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.231 -3.980 2.649 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.244 -2.769 1.887 1.00 0.00 H new ATOM 472 N LEU A 33 7.232 -7.688 0.459 1.00 0.00 N ATOM 473 CA LEU A 33 6.479 -8.861 0.884 1.00 0.00 C ATOM 474 C LEU A 33 6.055 -9.671 -0.338 1.00 0.00 C ATOM 475 O LEU A 33 6.860 -10.394 -0.925 1.00 0.00 O ATOM 476 CB LEU A 33 5.237 -8.478 1.718 1.00 0.00 C ATOM 477 CG LEU A 33 5.501 -8.096 3.182 1.00 0.00 C ATOM 478 CD1 LEU A 33 4.224 -7.701 3.894 1.00 0.00 C ATOM 479 CD2 LEU A 33 6.179 -9.235 3.915 1.00 0.00 C ATOM 0 H LEU A 33 7.222 -7.537 -0.550 1.00 0.00 H new ATOM 0 HA LEU A 33 7.130 -9.462 1.519 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.739 -7.641 1.229 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.540 -9.316 1.702 1.00 0.00 H new ATOM 0 HG LEU A 33 6.164 -7.231 3.181 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.450 -7.437 4.927 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.777 -6.844 3.390 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.525 -8.537 3.878 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.358 -8.946 4.951 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.538 -10.116 3.890 1.00 0.00 H new ATOM 0 HD23 LEU A 33 7.129 -9.464 3.433 1.00 0.00 H new ATOM 491 N LYS A 34 4.798 -9.524 -0.732 1.00 0.00 N ATOM 492 CA LYS A 34 4.266 -10.234 -1.878 1.00 0.00 C ATOM 493 C LYS A 34 3.558 -9.270 -2.832 1.00 0.00 C ATOM 494 O LYS A 34 4.167 -8.332 -3.345 1.00 0.00 O ATOM 495 CB LYS A 34 3.299 -11.316 -1.400 1.00 0.00 C ATOM 496 CG LYS A 34 3.944 -12.334 -0.474 1.00 0.00 C ATOM 497 CD LYS A 34 2.983 -13.456 -0.118 1.00 0.00 C ATOM 498 CE LYS A 34 3.672 -14.562 0.670 1.00 0.00 C ATOM 499 NZ LYS A 34 4.716 -15.255 -0.133 1.00 0.00 N ATOM 0 H LYS A 34 4.126 -8.913 -0.268 1.00 0.00 H new ATOM 0 HA LYS A 34 5.089 -10.699 -2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.463 -10.844 -0.883 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.887 -11.833 -2.266 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.830 -12.751 -0.952 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.278 -11.837 0.437 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.156 -13.054 0.467 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.556 -13.872 -1.030 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.126 -14.139 1.566 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.929 -15.288 1.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.979 -16.146 0.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.345 -15.458 -1.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.555 -14.645 -0.212 1.00 0.00 H new ATOM 513 N ARG A 35 2.265 -9.492 -3.042 1.00 0.00 N ATOM 514 CA ARG A 35 1.449 -8.640 -3.903 1.00 0.00 C ATOM 515 C ARG A 35 0.951 -7.411 -3.166 1.00 0.00 C ATOM 516 O ARG A 35 -0.143 -6.910 -3.424 1.00 0.00 O ATOM 517 CB ARG A 35 0.267 -9.421 -4.455 1.00 0.00 C ATOM 518 CG ARG A 35 0.598 -10.173 -5.718 1.00 0.00 C ATOM 519 CD ARG A 35 0.934 -9.207 -6.847 1.00 0.00 C ATOM 520 NE ARG A 35 -0.039 -8.113 -6.933 1.00 0.00 N ATOM 521 CZ ARG A 35 0.232 -6.899 -7.411 1.00 0.00 C ATOM 522 NH1 ARG A 35 1.452 -6.601 -7.838 1.00 0.00 N ATOM 523 NH2 ARG A 35 -0.725 -5.978 -7.451 1.00 0.00 N ATOM 0 H ARG A 35 1.752 -10.267 -2.621 1.00 0.00 H new ATOM 0 HA ARG A 35 2.081 -8.308 -4.727 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.081 -10.126 -3.700 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.556 -8.734 -4.653 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.442 -10.840 -5.540 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.247 -10.798 -6.007 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.931 -8.796 -6.689 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.958 -9.748 -7.793 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.988 -8.294 -6.605 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.191 -7.303 -7.802 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.651 -5.669 -8.203 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.662 -6.202 -7.117 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.522 -5.047 -7.816 1.00 0.00 H new ATOM 537 N TRP A 36 1.753 -6.943 -2.242 1.00 0.00 N ATOM 538 CA TRP A 36 1.361 -5.855 -1.382 1.00 0.00 C ATOM 539 C TRP A 36 1.407 -4.521 -2.108 1.00 0.00 C ATOM 540 O TRP A 36 2.461 -4.073 -2.564 1.00 0.00 O ATOM 541 CB TRP A 36 2.240 -5.849 -0.142 1.00 0.00 C ATOM 542 CG TRP A 36 1.854 -6.925 0.823 1.00 0.00 C ATOM 543 CD1 TRP A 36 1.823 -8.277 0.600 1.00 0.00 C ATOM 544 CD2 TRP A 36 1.422 -6.730 2.165 1.00 0.00 C ATOM 545 NE1 TRP A 36 1.402 -8.925 1.734 1.00 0.00 N ATOM 546 CE2 TRP A 36 1.148 -7.997 2.709 1.00 0.00 C ATOM 547 CE3 TRP A 36 1.242 -5.603 2.961 1.00 0.00 C ATOM 548 CZ2 TRP A 36 0.703 -8.160 4.019 1.00 0.00 C ATOM 549 CZ3 TRP A 36 0.802 -5.767 4.249 1.00 0.00 C ATOM 550 CH2 TRP A 36 0.536 -7.033 4.770 1.00 0.00 C ATOM 0 H TRP A 36 2.691 -7.303 -2.066 1.00 0.00 H new ATOM 0 HA TRP A 36 0.325 -6.004 -1.078 1.00 0.00 H new ATOM 0 HB2 TRP A 36 3.281 -5.981 -0.435 1.00 0.00 H new ATOM 0 HB3 TRP A 36 2.168 -4.879 0.349 1.00 0.00 H new ATOM 0 HD1 TRP A 36 2.090 -8.760 -0.329 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.295 -9.934 1.835 1.00 0.00 H new ATOM 0 HE3 TRP A 36 1.445 -4.617 2.571 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 0.498 -9.140 4.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.658 -4.898 4.873 1.00 0.00 H new ATOM 0 HH2 TRP A 36 0.191 -7.123 5.789 1.00 0.00 H new ATOM 561 N THR A 37 0.243 -3.909 -2.213 1.00 0.00 N ATOM 562 CA THR A 37 0.086 -2.624 -2.864 1.00 0.00 C ATOM 563 C THR A 37 0.309 -1.504 -1.851 1.00 0.00 C ATOM 564 O THR A 37 -0.007 -1.664 -0.671 1.00 0.00 O ATOM 565 CB THR A 37 -1.337 -2.514 -3.466 1.00 0.00 C ATOM 566 OG1 THR A 37 -1.492 -3.457 -4.538 1.00 0.00 O ATOM 567 CG2 THR A 37 -1.635 -1.105 -3.966 1.00 0.00 C ATOM 0 H THR A 37 -0.627 -4.294 -1.845 1.00 0.00 H new ATOM 0 HA THR A 37 0.820 -2.533 -3.665 1.00 0.00 H new ATOM 0 HB THR A 37 -2.049 -2.741 -2.673 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.395 -3.382 -4.912 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.643 -1.071 -4.380 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.560 -0.401 -3.137 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.916 -0.833 -4.739 1.00 0.00 H new ATOM 575 N CYS A 38 0.869 -0.382 -2.286 1.00 0.00 N ATOM 576 CA CYS A 38 1.010 0.751 -1.400 1.00 0.00 C ATOM 577 C CYS A 38 -0.300 1.510 -1.413 1.00 0.00 C ATOM 578 O CYS A 38 -0.741 1.962 -2.459 1.00 0.00 O ATOM 579 CB CYS A 38 2.171 1.645 -1.844 1.00 0.00 C ATOM 580 SG CYS A 38 3.678 0.719 -2.274 1.00 0.00 S ATOM 0 H CYS A 38 1.225 -0.239 -3.231 1.00 0.00 H new ATOM 0 HA CYS A 38 1.237 0.417 -0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.857 2.233 -2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.403 2.350 -1.045 1.00 0.00 H new ATOM 585 N CYS A 39 -0.957 1.603 -0.279 1.00 0.00 N ATOM 586 CA CYS A 39 -2.269 2.208 -0.250 1.00 0.00 C ATOM 587 C CYS A 39 -2.217 3.577 0.368 1.00 0.00 C ATOM 588 O CYS A 39 -1.846 3.732 1.531 1.00 0.00 O ATOM 589 CB CYS A 39 -3.250 1.358 0.535 1.00 0.00 C ATOM 590 SG CYS A 39 -4.982 1.594 0.031 1.00 0.00 S ATOM 0 H CYS A 39 -0.611 1.273 0.622 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.606 2.286 -1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.985 0.308 0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.154 1.592 1.595 1.00 0.00 H new ATOM 595 N LYS A 40 -2.601 4.561 -0.409 1.00 0.00 N ATOM 596 CA LYS A 40 -2.713 5.907 0.091 1.00 0.00 C ATOM 597 C LYS A 40 -4.039 6.018 0.834 1.00 0.00 C ATOM 598 O LYS A 40 -5.085 6.342 0.245 1.00 0.00 O ATOM 599 CB LYS A 40 -2.607 6.917 -1.058 1.00 0.00 C ATOM 600 CG LYS A 40 -2.334 8.352 -0.626 1.00 0.00 C ATOM 601 CD LYS A 40 -3.575 9.038 -0.078 1.00 0.00 C ATOM 602 CE LYS A 40 -3.357 10.530 0.077 1.00 0.00 C ATOM 603 NZ LYS A 40 -2.912 11.153 -1.198 1.00 0.00 N ATOM 0 H LYS A 40 -2.842 4.452 -1.394 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.898 6.136 0.777 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.811 6.598 -1.731 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.535 6.895 -1.629 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.553 8.357 0.135 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.954 8.919 -1.476 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.417 8.859 -0.746 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.836 8.604 0.887 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.282 11.001 0.409 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.611 10.711 0.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.315 12.108 -1.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.874 11.213 -1.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.235 10.574 -1.999 1.00 0.00 H new ATOM 617 N GLU A 41 -3.972 5.656 2.116 1.00 0.00 N ATOM 618 CA GLU A 41 -5.094 5.709 3.045 1.00 0.00 C ATOM 619 C GLU A 41 -6.176 4.682 2.702 1.00 0.00 C ATOM 620 O GLU A 41 -6.416 4.353 1.538 1.00 0.00 O ATOM 621 CB GLU A 41 -5.686 7.119 3.109 1.00 0.00 C ATOM 622 CG GLU A 41 -6.730 7.295 4.197 1.00 0.00 C ATOM 623 CD GLU A 41 -6.174 7.031 5.577 1.00 0.00 C ATOM 624 OE1 GLU A 41 -5.678 7.983 6.213 1.00 0.00 O ATOM 625 OE2 GLU A 41 -6.223 5.868 6.029 1.00 0.00 O ATOM 0 H GLU A 41 -3.113 5.310 2.544 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.705 5.452 4.030 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.880 7.835 3.272 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.135 7.359 2.145 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.126 8.310 4.156 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -7.564 6.619 4.009 1.00 0.00 H new