USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 264 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.204 X(o=-0.2,f=-0.39) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.0095) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -125:sc= -0.526 (180deg=-3.41!) USER MOD Single : A 30 THR OG1 : rot 133:sc= -1.02 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.208 X(o=-0.21,f=-0.038) USER MOD Single : A 36 ASN : amide:sc= -0.307 X(o=-0.31,f=-0.036) USER MOD Single : A 37 GLN : amide:sc= -3.2 K(o=-3.2,f=-3.9!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N GLN A 7 -4.284 5.113 -4.159 1.00 0.00 N ATOM 112 CA GLN A 7 -5.353 5.311 -3.188 1.00 0.00 C ATOM 113 C GLN A 7 -5.196 4.364 -2.003 1.00 0.00 C ATOM 114 O GLN A 7 -4.308 3.513 -1.989 1.00 0.00 O ATOM 115 CB GLN A 7 -6.717 5.098 -3.849 1.00 0.00 C ATOM 116 CG GLN A 7 -7.266 6.344 -4.524 1.00 0.00 C ATOM 117 CD GLN A 7 -8.648 6.129 -5.110 1.00 0.00 C ATOM 118 OE1 GLN A 7 -8.835 6.181 -6.325 1.00 0.00 O ATOM 119 NE2 GLN A 7 -9.626 5.886 -4.244 1.00 0.00 N ATOM 0 HA GLN A 7 -5.290 6.335 -2.821 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.633 4.301 -4.588 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -7.428 4.760 -3.095 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.305 7.158 -3.800 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.584 6.654 -5.316 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -9.425 5.852 -3.245 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.577 5.734 -4.579 1.00 0.00 H new ATOM 128 N ALA A 8 -6.065 4.520 -1.008 1.00 0.00 N ATOM 129 CA ALA A 8 -6.023 3.679 0.182 1.00 0.00 C ATOM 130 C ALA A 8 -6.851 2.413 -0.010 1.00 0.00 C ATOM 131 O ALA A 8 -7.967 2.461 -0.527 1.00 0.00 O ATOM 132 CB ALA A 8 -6.515 4.458 1.393 1.00 0.00 C ATOM 0 H ALA A 8 -6.806 5.221 -1.003 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.989 3.380 0.351 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.479 3.819 2.276 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.878 5.329 1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.541 4.785 1.223 1.00 0.00 H new ATOM 138 N CYS A 9 -6.296 1.280 0.410 1.00 0.00 N ATOM 139 CA CYS A 9 -6.983 -0.001 0.286 1.00 0.00 C ATOM 140 C CYS A 9 -8.310 0.013 1.036 1.00 0.00 C ATOM 141 O CYS A 9 -9.231 -0.730 0.700 1.00 0.00 O ATOM 142 CB CYS A 9 -6.100 -1.130 0.817 1.00 0.00 C ATOM 143 SG CYS A 9 -6.514 -2.773 0.150 1.00 0.00 S ATOM 0 H CYS A 9 -5.372 1.223 0.839 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.187 -0.171 -0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.060 -0.905 0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.181 -1.160 1.904 1.00 0.00 H new ATOM 148 N TRP A 10 -8.403 0.864 2.051 1.00 0.00 N ATOM 149 CA TRP A 10 -9.626 0.972 2.843 1.00 0.00 C ATOM 150 C TRP A 10 -10.608 1.934 2.181 1.00 0.00 C ATOM 151 O TRP A 10 -11.818 1.706 2.189 1.00 0.00 O ATOM 152 CB TRP A 10 -9.331 1.441 4.279 1.00 0.00 C ATOM 153 CG TRP A 10 -7.932 1.928 4.498 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.789 1.184 4.569 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.543 3.281 4.679 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.707 2.009 4.780 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.149 3.305 4.852 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.250 4.474 4.708 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.446 4.492 5.051 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -7.560 5.655 4.906 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.168 5.656 5.075 1.00 0.00 C ATOM 0 H TRP A 10 -7.651 1.487 2.345 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.070 -0.022 2.893 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.025 2.241 4.536 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.527 0.616 4.964 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.741 0.109 4.474 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.737 1.706 4.868 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.322 4.480 4.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.374 4.494 5.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.100 6.590 4.931 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.654 6.594 5.227 1.00 0.00 H new ATOM 172 N SER A 11 -10.077 3.009 1.609 1.00 0.00 N ATOM 173 CA SER A 11 -10.904 4.007 0.942 1.00 0.00 C ATOM 174 C SER A 11 -11.704 3.383 -0.198 1.00 0.00 C ATOM 175 O SER A 11 -12.790 3.854 -0.537 1.00 0.00 O ATOM 176 CB SER A 11 -10.032 5.143 0.403 1.00 0.00 C ATOM 177 OG SER A 11 -10.700 6.390 0.500 1.00 0.00 O ATOM 0 H SER A 11 -9.077 3.211 1.594 1.00 0.00 H new ATOM 0 HA SER A 11 -11.604 4.408 1.675 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.097 5.184 0.961 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.774 4.945 -0.637 1.00 0.00 H new ATOM 0 HG SER A 11 -10.121 7.099 0.151 1.00 0.00 H new ATOM 183 N HIS A 12 -11.161 2.321 -0.787 1.00 0.00 N ATOM 184 CA HIS A 12 -11.825 1.635 -1.891 1.00 0.00 C ATOM 185 C HIS A 12 -12.474 0.329 -1.431 1.00 0.00 C ATOM 186 O HIS A 12 -13.097 -0.374 -2.226 1.00 0.00 O ATOM 187 CB HIS A 12 -10.825 1.351 -3.013 1.00 0.00 C ATOM 188 CG HIS A 12 -11.382 1.585 -4.383 1.00 0.00 C ATOM 189 ND1 HIS A 12 -12.733 1.709 -4.636 1.00 0.00 N ATOM 190 CD2 HIS A 12 -10.764 1.719 -5.581 1.00 0.00 C ATOM 191 CE1 HIS A 12 -12.920 1.908 -5.928 1.00 0.00 C ATOM 192 NE2 HIS A 12 -11.742 1.918 -6.524 1.00 0.00 N ATOM 0 H HIS A 12 -10.264 1.917 -0.518 1.00 0.00 H new ATOM 0 HA HIS A 12 -12.612 2.290 -2.263 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.947 1.981 -2.874 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.490 0.316 -2.937 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.700 1.677 -5.761 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.875 2.040 -6.415 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -11.584 2.052 -7.523 1.00 0.00 H new ATOM 201 N SER A 13 -12.328 0.006 -0.147 1.00 0.00 N ATOM 202 CA SER A 13 -12.906 -1.216 0.403 1.00 0.00 C ATOM 203 C SER A 13 -12.288 -2.452 -0.244 1.00 0.00 C ATOM 204 O SER A 13 -12.859 -3.034 -1.166 1.00 0.00 O ATOM 205 CB SER A 13 -14.422 -1.224 0.204 1.00 0.00 C ATOM 206 OG SER A 13 -15.090 -0.720 1.347 1.00 0.00 O ATOM 0 H SER A 13 -11.816 0.572 0.529 1.00 0.00 H new ATOM 0 HA SER A 13 -12.688 -1.241 1.471 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.681 -0.622 -0.667 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.760 -2.240 0.000 1.00 0.00 H new ATOM 0 HG SER A 13 -16.058 -0.734 1.193 1.00 0.00 H new ATOM 212 N GLY A 14 -11.119 -2.848 0.248 1.00 0.00 N ATOM 213 CA GLY A 14 -10.441 -4.013 -0.289 1.00 0.00 C ATOM 214 C GLY A 14 -9.825 -4.873 0.797 1.00 0.00 C ATOM 215 O GLY A 14 -10.338 -4.934 1.914 1.00 0.00 O ATOM 0 H GLY A 14 -10.628 -2.382 1.011 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.149 -4.610 -0.864 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.662 -3.691 -0.980 1.00 0.00 H new ATOM 219 N VAL A 15 -8.722 -5.540 0.471 1.00 0.00 N ATOM 220 CA VAL A 15 -8.039 -6.399 1.431 1.00 0.00 C ATOM 221 C VAL A 15 -6.527 -6.259 1.308 1.00 0.00 C ATOM 222 O VAL A 15 -6.020 -5.801 0.287 1.00 0.00 O ATOM 223 CB VAL A 15 -8.425 -7.878 1.235 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.905 -8.725 2.385 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.932 -8.025 1.095 1.00 0.00 C ATOM 0 H VAL A 15 -8.283 -5.502 -0.449 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.353 -6.079 2.425 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.962 -8.234 0.315 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.188 -9.766 2.227 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.819 -8.648 2.432 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.335 -8.370 3.322 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.184 -9.077 0.957 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.419 -7.650 1.995 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.275 -7.454 0.232 1.00 0.00 H new ATOM 235 N CYS A 16 -5.812 -6.659 2.353 1.00 0.00 N ATOM 236 CA CYS A 16 -4.355 -6.581 2.353 1.00 0.00 C ATOM 237 C CYS A 16 -3.748 -7.940 2.680 1.00 0.00 C ATOM 238 O CYS A 16 -3.832 -8.412 3.814 1.00 0.00 O ATOM 239 CB CYS A 16 -3.877 -5.530 3.356 1.00 0.00 C ATOM 240 SG CYS A 16 -4.411 -3.832 2.960 1.00 0.00 S ATOM 0 H CYS A 16 -6.215 -7.040 3.209 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.026 -6.286 1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.246 -5.794 4.347 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.788 -5.556 3.403 1.00 0.00 H new ATOM 245 N ARG A 17 -3.146 -8.569 1.676 1.00 0.00 N ATOM 246 CA ARG A 17 -2.534 -9.882 1.855 1.00 0.00 C ATOM 247 C ARG A 17 -1.036 -9.831 1.582 1.00 0.00 C ATOM 248 O ARG A 17 -0.537 -8.888 0.970 1.00 0.00 O ATOM 249 CB ARG A 17 -3.196 -10.906 0.931 1.00 0.00 C ATOM 250 CG ARG A 17 -4.710 -10.777 0.862 1.00 0.00 C ATOM 251 CD ARG A 17 -5.405 -12.024 1.387 1.00 0.00 C ATOM 252 NE ARG A 17 -6.634 -12.314 0.654 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.450 -13.326 0.944 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.171 -14.144 1.952 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.548 -13.519 0.228 1.00 0.00 N ATOM 0 H ARG A 17 -3.069 -8.192 0.731 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.684 -10.184 2.892 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.785 -10.796 -0.072 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.941 -11.909 1.272 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.028 -9.911 1.443 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.013 -10.598 -0.170 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.728 -12.875 1.312 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.636 -11.893 2.444 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.882 -11.706 -0.126 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.329 -13.999 2.508 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.799 -14.917 2.170 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.769 -12.892 -0.546 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.172 -14.294 0.451 1.00 0.00 H new ATOM 269 N ASP A 18 -0.322 -10.854 2.039 1.00 0.00 N ATOM 270 CA ASP A 18 1.118 -10.928 1.844 1.00 0.00 C ATOM 271 C ASP A 18 1.458 -11.032 0.363 1.00 0.00 C ATOM 272 O ASP A 18 0.865 -11.822 -0.371 1.00 0.00 O ATOM 273 CB ASP A 18 1.698 -12.124 2.600 1.00 0.00 C ATOM 274 CG ASP A 18 3.053 -11.821 3.209 1.00 0.00 C ATOM 275 OD1 ASP A 18 3.970 -11.436 2.454 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.197 -11.968 4.441 1.00 0.00 O ATOM 0 H ASP A 18 -0.719 -11.644 2.548 1.00 0.00 H new ATOM 0 HA ASP A 18 1.561 -10.013 2.238 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.007 -12.422 3.388 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.790 -12.971 1.920 1.00 0.00 H new ATOM 281 N LYS A 19 2.415 -10.222 -0.067 1.00 0.00 N ATOM 282 CA LYS A 19 2.845 -10.205 -1.462 1.00 0.00 C ATOM 283 C LYS A 19 3.274 -11.593 -1.932 1.00 0.00 C ATOM 284 O LYS A 19 3.283 -11.874 -3.131 1.00 0.00 O ATOM 285 CB LYS A 19 3.996 -9.215 -1.648 1.00 0.00 C ATOM 286 CG LYS A 19 5.193 -9.498 -0.757 1.00 0.00 C ATOM 287 CD LYS A 19 6.501 -9.190 -1.467 1.00 0.00 C ATOM 288 CE LYS A 19 6.923 -10.332 -2.376 1.00 0.00 C ATOM 289 NZ LYS A 19 8.399 -10.369 -2.571 1.00 0.00 N ATOM 0 H LYS A 19 2.912 -9.564 0.533 1.00 0.00 H new ATOM 0 HA LYS A 19 1.995 -9.890 -2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.316 -9.235 -2.690 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.633 -8.207 -1.446 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.121 -8.900 0.151 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.181 -10.544 -0.451 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.392 -8.278 -2.054 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.281 -9.003 -0.729 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.589 -11.278 -1.950 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.431 -10.227 -3.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.647 -11.162 -3.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.715 -9.476 -3.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.868 -10.495 -1.651 1.00 0.00 H new ATOM 303 N SER A 20 3.633 -12.458 -0.986 1.00 0.00 N ATOM 304 CA SER A 20 4.066 -13.812 -1.316 1.00 0.00 C ATOM 305 C SER A 20 2.891 -14.789 -1.306 1.00 0.00 C ATOM 306 O SER A 20 3.083 -15.999 -1.184 1.00 0.00 O ATOM 307 CB SER A 20 5.139 -14.272 -0.329 1.00 0.00 C ATOM 308 OG SER A 20 6.324 -14.654 -1.006 1.00 0.00 O ATOM 0 H SER A 20 3.632 -12.246 0.012 1.00 0.00 H new ATOM 0 HA SER A 20 4.483 -13.798 -2.323 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.360 -13.468 0.373 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.764 -15.112 0.256 1.00 0.00 H new ATOM 0 HG SER A 20 6.995 -14.942 -0.353 1.00 0.00 H new ATOM 314 N GLU A 21 1.678 -14.262 -1.440 1.00 0.00 N ATOM 315 CA GLU A 21 0.488 -15.073 -1.452 1.00 0.00 C ATOM 316 C GLU A 21 0.217 -15.592 -2.858 1.00 0.00 C ATOM 317 O GLU A 21 0.284 -14.848 -3.835 1.00 0.00 O ATOM 318 CB GLU A 21 -0.691 -14.248 -0.945 1.00 0.00 C ATOM 319 CG GLU A 21 -2.019 -14.938 -1.124 1.00 0.00 C ATOM 320 CD GLU A 21 -3.025 -14.569 -0.050 1.00 0.00 C ATOM 321 OE1 GLU A 21 -2.646 -14.556 1.140 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.192 -14.293 -0.400 1.00 0.00 O ATOM 0 H GLU A 21 1.503 -13.262 -1.542 1.00 0.00 H new ATOM 0 HA GLU A 21 0.628 -15.932 -0.796 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.543 -14.027 0.112 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.711 -13.293 -1.471 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.428 -14.681 -2.101 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.866 -16.017 -1.116 1.00 0.00 H new ATOM 329 N ARG A 22 -0.072 -16.877 -2.942 1.00 0.00 N ATOM 330 CA ARG A 22 -0.339 -17.528 -4.218 1.00 0.00 C ATOM 331 C ARG A 22 -1.812 -17.430 -4.614 1.00 0.00 C ATOM 332 O ARG A 22 -2.181 -17.772 -5.738 1.00 0.00 O ATOM 333 CB ARG A 22 0.088 -18.994 -4.147 1.00 0.00 C ATOM 334 CG ARG A 22 1.367 -19.293 -4.912 1.00 0.00 C ATOM 335 CD ARG A 22 1.154 -20.363 -5.973 1.00 0.00 C ATOM 336 NE ARG A 22 1.683 -21.660 -5.554 1.00 0.00 N ATOM 337 CZ ARG A 22 0.968 -22.592 -4.924 1.00 0.00 C ATOM 338 NH1 ARG A 22 -0.311 -22.380 -4.634 1.00 0.00 N ATOM 339 NH2 ARG A 22 1.534 -23.741 -4.583 1.00 0.00 N ATOM 0 H ARG A 22 -0.129 -17.499 -2.135 1.00 0.00 H new ATOM 0 HA ARG A 22 0.239 -17.011 -4.983 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.226 -19.273 -3.102 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.715 -19.617 -4.541 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.730 -18.380 -5.384 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.139 -19.620 -4.216 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.089 -20.457 -6.185 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.638 -20.056 -6.900 1.00 0.00 H new ATOM 0 HE ARG A 22 2.661 -21.865 -5.757 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.753 -21.498 -4.894 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.851 -23.099 -4.152 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.515 -23.911 -4.803 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.988 -24.455 -4.101 1.00 0.00 H new ATOM 353 N ASN A 23 -2.652 -16.966 -3.695 1.00 0.00 N ATOM 354 CA ASN A 23 -4.078 -16.832 -3.968 1.00 0.00 C ATOM 355 C ASN A 23 -4.553 -15.408 -3.694 1.00 0.00 C ATOM 356 O ASN A 23 -5.325 -15.166 -2.765 1.00 0.00 O ATOM 357 CB ASN A 23 -4.878 -17.825 -3.121 1.00 0.00 C ATOM 358 CG ASN A 23 -6.079 -18.379 -3.862 1.00 0.00 C ATOM 359 OD1 ASN A 23 -5.935 -19.087 -4.859 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.273 -18.058 -3.378 1.00 0.00 N ATOM 0 H ASN A 23 -2.371 -16.677 -2.758 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.243 -17.053 -5.023 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.229 -18.647 -2.820 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.213 -17.333 -2.208 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.118 -18.401 -3.835 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.346 -17.468 -2.549 1.00 0.00 H new ATOM 367 N CYS A 24 -4.083 -14.468 -4.507 1.00 0.00 N ATOM 368 CA CYS A 24 -4.458 -13.067 -4.351 1.00 0.00 C ATOM 369 C CYS A 24 -4.779 -12.429 -5.699 1.00 0.00 C ATOM 370 O CYS A 24 -4.185 -12.778 -6.720 1.00 0.00 O ATOM 371 CB CYS A 24 -3.330 -12.291 -3.668 1.00 0.00 C ATOM 372 SG CYS A 24 -3.900 -10.966 -2.557 1.00 0.00 S ATOM 0 H CYS A 24 -3.443 -14.650 -5.280 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.353 -13.027 -3.730 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.718 -12.989 -3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.688 -11.856 -4.434 1.00 0.00 H new ATOM 377 N LYS A 25 -5.716 -11.486 -5.692 1.00 0.00 N ATOM 378 CA LYS A 25 -6.113 -10.786 -6.909 1.00 0.00 C ATOM 379 C LYS A 25 -5.584 -9.351 -6.895 1.00 0.00 C ATOM 380 O LYS A 25 -6.229 -8.450 -6.358 1.00 0.00 O ATOM 381 CB LYS A 25 -7.638 -10.783 -7.048 1.00 0.00 C ATOM 382 CG LYS A 25 -8.160 -11.807 -8.044 1.00 0.00 C ATOM 383 CD LYS A 25 -9.308 -11.249 -8.869 1.00 0.00 C ATOM 384 CE LYS A 25 -10.146 -12.359 -9.479 1.00 0.00 C ATOM 385 NZ LYS A 25 -11.588 -11.993 -9.550 1.00 0.00 N ATOM 0 H LYS A 25 -6.216 -11.188 -4.854 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.684 -11.309 -7.764 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.084 -10.977 -6.072 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.965 -9.790 -7.356 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.352 -12.116 -8.706 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.493 -12.697 -7.511 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.938 -10.620 -8.240 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.913 -10.613 -9.661 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.779 -12.582 -10.481 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.031 -13.267 -8.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.125 -12.777 -9.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.946 -11.805 -8.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.701 -11.141 -10.136 1.00 0.00 H new ATOM 399 N PRO A 26 -4.394 -9.121 -7.481 1.00 0.00 N ATOM 400 CA PRO A 26 -3.775 -7.792 -7.527 1.00 0.00 C ATOM 401 C PRO A 26 -4.763 -6.686 -7.885 1.00 0.00 C ATOM 402 O PRO A 26 -5.335 -6.677 -8.975 1.00 0.00 O ATOM 403 CB PRO A 26 -2.723 -7.942 -8.623 1.00 0.00 C ATOM 404 CG PRO A 26 -2.324 -9.375 -8.565 1.00 0.00 C ATOM 405 CD PRO A 26 -3.553 -10.140 -8.140 1.00 0.00 C ATOM 0 HA PRO A 26 -3.374 -7.498 -6.557 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -3.129 -7.683 -9.601 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.871 -7.286 -8.447 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.968 -9.719 -9.536 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.509 -9.523 -7.856 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.062 -10.586 -8.995 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.302 -10.953 -7.458 1.00 0.00 H new ATOM 413 N MET A 27 -4.952 -5.751 -6.960 1.00 0.00 N ATOM 414 CA MET A 27 -5.862 -4.633 -7.173 1.00 0.00 C ATOM 415 C MET A 27 -5.096 -3.313 -7.186 1.00 0.00 C ATOM 416 O MET A 27 -4.904 -2.687 -6.144 1.00 0.00 O ATOM 417 CB MET A 27 -6.938 -4.609 -6.085 1.00 0.00 C ATOM 418 CG MET A 27 -8.331 -4.940 -6.598 1.00 0.00 C ATOM 419 SD MET A 27 -9.548 -3.674 -6.187 1.00 0.00 S ATOM 420 CE MET A 27 -9.436 -3.669 -4.398 1.00 0.00 C ATOM 0 H MET A 27 -4.485 -5.746 -6.053 1.00 0.00 H new ATOM 0 HA MET A 27 -6.345 -4.762 -8.141 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.669 -5.320 -5.304 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.955 -3.621 -5.624 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.294 -5.064 -7.680 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.650 -5.894 -6.178 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.425 -3.836 -3.971 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.762 -4.461 -4.073 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.053 -2.706 -4.060 1.00 0.00 H new ATOM 430 N ALA A 28 -4.656 -2.903 -8.370 1.00 0.00 N ATOM 431 CA ALA A 28 -3.905 -1.662 -8.520 1.00 0.00 C ATOM 432 C ALA A 28 -4.726 -0.458 -8.067 1.00 0.00 C ATOM 433 O ALA A 28 -5.748 -0.606 -7.399 1.00 0.00 O ATOM 434 CB ALA A 28 -3.461 -1.490 -9.965 1.00 0.00 C ATOM 0 H ALA A 28 -4.806 -3.412 -9.241 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.023 -1.721 -7.882 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.901 -0.560 -10.065 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.827 -2.328 -10.253 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.337 -1.458 -10.613 1.00 0.00 H new ATOM 440 N TRP A 29 -4.271 0.736 -8.442 1.00 0.00 N ATOM 441 CA TRP A 29 -4.955 1.972 -8.089 1.00 0.00 C ATOM 442 C TRP A 29 -5.300 2.020 -6.602 1.00 0.00 C ATOM 443 O TRP A 29 -6.256 2.684 -6.200 1.00 0.00 O ATOM 444 CB TRP A 29 -6.221 2.132 -8.928 1.00 0.00 C ATOM 445 CG TRP A 29 -6.133 1.501 -10.286 1.00 0.00 C ATOM 446 CD1 TRP A 29 -6.955 0.540 -10.800 1.00 0.00 C ATOM 447 CD2 TRP A 29 -5.166 1.787 -11.303 1.00 0.00 C ATOM 448 NE1 TRP A 29 -6.559 0.212 -12.073 1.00 0.00 N ATOM 449 CE2 TRP A 29 -5.463 0.963 -12.405 1.00 0.00 C ATOM 450 CE3 TRP A 29 -4.078 2.661 -11.389 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -4.712 0.989 -13.578 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -3.334 2.685 -12.554 1.00 0.00 C ATOM 453 CH2 TRP A 29 -3.654 1.854 -13.635 1.00 0.00 C ATOM 0 H TRP A 29 -3.424 0.871 -8.995 1.00 0.00 H new ATOM 0 HA TRP A 29 -4.276 2.799 -8.300 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -7.061 1.694 -8.388 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -6.436 3.194 -9.045 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -7.795 0.102 -10.281 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -7.008 -0.479 -12.674 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.824 3.305 -10.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -4.956 0.349 -14.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.491 3.356 -12.632 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -3.053 1.897 -14.532 1.00 0.00 H new ATOM 464 N THR A 30 -4.512 1.320 -5.788 1.00 0.00 N ATOM 465 CA THR A 30 -4.732 1.292 -4.345 1.00 0.00 C ATOM 466 C THR A 30 -3.728 0.374 -3.658 1.00 0.00 C ATOM 467 O THR A 30 -3.374 -0.682 -4.184 1.00 0.00 O ATOM 468 CB THR A 30 -6.155 0.834 -4.023 1.00 0.00 C ATOM 469 OG1 THR A 30 -6.342 0.731 -2.623 1.00 0.00 O ATOM 470 CG2 THR A 30 -6.509 -0.505 -4.633 1.00 0.00 C ATOM 0 H THR A 30 -3.716 0.765 -6.104 1.00 0.00 H new ATOM 0 HA THR A 30 -4.593 2.306 -3.969 1.00 0.00 H new ATOM 0 HB THR A 30 -6.807 1.593 -4.456 1.00 0.00 H new ATOM 0 HG1 THR A 30 -7.182 1.168 -2.372 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.532 -0.768 -4.364 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.423 -0.445 -5.718 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.827 -1.268 -4.257 1.00 0.00 H new ATOM 478 N TYR A 31 -3.272 0.783 -2.479 1.00 0.00 N ATOM 479 CA TYR A 31 -2.309 -0.002 -1.716 1.00 0.00 C ATOM 480 C TYR A 31 -2.637 0.027 -0.227 1.00 0.00 C ATOM 481 O TYR A 31 -3.576 0.699 0.199 1.00 0.00 O ATOM 482 CB TYR A 31 -0.891 0.526 -1.946 1.00 0.00 C ATOM 483 CG TYR A 31 -0.696 1.956 -1.493 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.396 2.996 -2.091 1.00 0.00 C ATOM 485 CD2 TYR A 31 0.189 2.265 -0.467 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.220 4.304 -1.679 1.00 0.00 C ATOM 487 CE2 TYR A 31 0.370 3.570 -0.051 1.00 0.00 C ATOM 488 CZ TYR A 31 -0.336 4.585 -0.660 1.00 0.00 C ATOM 489 OH TYR A 31 -0.159 5.886 -0.247 1.00 0.00 O ATOM 0 H TYR A 31 -3.554 1.655 -2.031 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.367 -1.034 -2.062 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.184 -0.113 -1.417 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.653 0.454 -3.007 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.089 2.779 -2.891 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.744 1.472 0.013 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.773 5.101 -2.153 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.062 3.794 0.748 1.00 0.00 H new ATOM 0 HH TYR A 31 0.497 5.912 0.480 1.00 0.00 H new ATOM 499 N CYS A 32 -1.856 -0.706 0.560 1.00 0.00 N ATOM 500 CA CYS A 32 -2.059 -0.763 2.003 1.00 0.00 C ATOM 501 C CYS A 32 -1.080 0.160 2.722 1.00 0.00 C ATOM 502 O CYS A 32 -0.297 0.865 2.087 1.00 0.00 O ATOM 503 CB CYS A 32 -1.889 -2.199 2.507 1.00 0.00 C ATOM 504 SG CYS A 32 -3.021 -2.658 3.861 1.00 0.00 S ATOM 0 H CYS A 32 -1.076 -1.269 0.222 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.074 -0.429 2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.041 -2.885 1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.862 -2.333 2.846 1.00 0.00 H new ATOM 509 N GLU A 33 -1.130 0.150 4.049 1.00 0.00 N ATOM 510 CA GLU A 33 -0.248 0.986 4.854 1.00 0.00 C ATOM 511 C GLU A 33 1.131 0.345 5.009 1.00 0.00 C ATOM 512 O GLU A 33 2.087 1.003 5.419 1.00 0.00 O ATOM 513 CB GLU A 33 -0.865 1.238 6.231 1.00 0.00 C ATOM 514 CG GLU A 33 -1.873 2.377 6.246 1.00 0.00 C ATOM 515 CD GLU A 33 -1.434 3.534 7.121 1.00 0.00 C ATOM 516 OE1 GLU A 33 -0.583 4.330 6.670 1.00 0.00 O ATOM 517 OE2 GLU A 33 -1.941 3.647 8.257 1.00 0.00 O ATOM 0 H GLU A 33 -1.773 -0.428 4.590 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.126 1.938 4.338 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.354 0.326 6.573 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.069 1.459 6.942 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.026 2.735 5.228 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.833 2.002 6.601 1.00 0.00 H new ATOM 524 N ASN A 34 1.228 -0.942 4.682 1.00 0.00 N ATOM 525 CA ASN A 34 2.492 -1.664 4.788 1.00 0.00 C ATOM 526 C ASN A 34 3.214 -1.699 3.446 1.00 0.00 C ATOM 527 O ASN A 34 2.582 -1.731 2.390 1.00 0.00 O ATOM 528 CB ASN A 34 2.246 -3.090 5.286 1.00 0.00 C ATOM 529 CG ASN A 34 3.437 -3.652 6.038 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.944 -4.723 5.707 1.00 0.00 O ATOM 531 ND2 ASN A 34 3.888 -2.930 7.056 1.00 0.00 N ATOM 0 H ASN A 34 0.448 -1.504 4.342 1.00 0.00 H new ATOM 0 HA ASN A 34 3.123 -1.139 5.505 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.371 -3.099 5.937 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.018 -3.735 4.437 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.686 -3.258 7.600 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.436 -2.047 7.295 1.00 0.00 H new ATOM 538 N ARG A 35 4.543 -1.693 3.493 1.00 0.00 N ATOM 539 CA ARG A 35 5.353 -1.724 2.280 1.00 0.00 C ATOM 540 C ARG A 35 5.672 -3.159 1.857 1.00 0.00 C ATOM 541 O ARG A 35 6.530 -3.383 1.003 1.00 0.00 O ATOM 542 CB ARG A 35 6.653 -0.941 2.492 1.00 0.00 C ATOM 543 CG ARG A 35 6.836 0.212 1.517 1.00 0.00 C ATOM 544 CD ARG A 35 7.916 -0.087 0.490 1.00 0.00 C ATOM 545 NE ARG A 35 7.352 -0.476 -0.801 1.00 0.00 N ATOM 546 CZ ARG A 35 8.034 -0.460 -1.944 1.00 0.00 C ATOM 547 NH1 ARG A 35 9.305 -0.076 -1.962 1.00 0.00 N ATOM 548 NH2 ARG A 35 7.444 -0.830 -3.072 1.00 0.00 N ATOM 0 H ARG A 35 5.082 -1.667 4.359 1.00 0.00 H new ATOM 0 HA ARG A 35 4.776 -1.257 1.482 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.671 -0.551 3.510 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.498 -1.623 2.397 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.893 0.410 1.007 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.097 1.116 2.067 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.546 0.793 0.360 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.558 -0.886 0.861 1.00 0.00 H new ATOM 0 HE ARG A 35 6.378 -0.778 -0.828 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.764 0.209 -1.097 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.822 -0.066 -2.841 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.468 -1.127 -3.064 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.966 -0.818 -3.948 1.00 0.00 H new ATOM 562 N ASN A 36 4.980 -4.127 2.454 1.00 0.00 N ATOM 563 CA ASN A 36 5.201 -5.533 2.129 1.00 0.00 C ATOM 564 C ASN A 36 3.891 -6.225 1.760 1.00 0.00 C ATOM 565 O ASN A 36 3.894 -7.300 1.158 1.00 0.00 O ATOM 566 CB ASN A 36 5.854 -6.254 3.308 1.00 0.00 C ATOM 567 CG ASN A 36 6.696 -7.437 2.868 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.509 -8.557 3.345 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.627 -7.193 1.954 1.00 0.00 N ATOM 0 H ASN A 36 4.264 -3.964 3.162 1.00 0.00 H new ATOM 0 HA ASN A 36 5.868 -5.577 1.268 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.479 -5.551 3.859 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.080 -6.598 3.994 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.223 -7.950 1.619 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.746 -6.249 1.587 1.00 0.00 H new ATOM 576 N GLN A 37 2.772 -5.607 2.125 1.00 0.00 N ATOM 577 CA GLN A 37 1.459 -6.163 1.837 1.00 0.00 C ATOM 578 C GLN A 37 0.837 -5.486 0.617 1.00 0.00 C ATOM 579 O GLN A 37 1.038 -4.293 0.391 1.00 0.00 O ATOM 580 CB GLN A 37 0.550 -5.996 3.054 1.00 0.00 C ATOM 581 CG GLN A 37 -0.332 -7.202 3.327 1.00 0.00 C ATOM 582 CD GLN A 37 -1.160 -7.045 4.587 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.380 -5.931 5.065 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.624 -8.163 5.134 1.00 0.00 N ATOM 0 H GLN A 37 2.751 -4.717 2.623 1.00 0.00 H new ATOM 0 HA GLN A 37 1.572 -7.224 1.615 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.166 -5.801 3.932 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.082 -5.120 2.907 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.996 -7.361 2.478 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.292 -8.091 3.415 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.418 -9.065 4.704 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.187 -8.120 5.984 1.00 0.00 H new ATOM 593 N LYS A 38 0.090 -6.256 -0.168 1.00 0.00 N ATOM 594 CA LYS A 38 -0.554 -5.727 -1.368 1.00 0.00 C ATOM 595 C LYS A 38 -2.060 -5.593 -1.169 1.00 0.00 C ATOM 596 O LYS A 38 -2.655 -6.297 -0.351 1.00 0.00 O ATOM 597 CB LYS A 38 -0.278 -6.626 -2.583 1.00 0.00 C ATOM 598 CG LYS A 38 0.784 -7.693 -2.351 1.00 0.00 C ATOM 599 CD LYS A 38 1.537 -8.016 -3.632 1.00 0.00 C ATOM 600 CE LYS A 38 1.029 -9.301 -4.270 1.00 0.00 C ATOM 601 NZ LYS A 38 0.818 -9.147 -5.736 1.00 0.00 N ATOM 0 H LYS A 38 -0.085 -7.246 0.004 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.132 -4.739 -1.553 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.207 -7.114 -2.876 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.031 -6.000 -3.420 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.486 -7.350 -1.591 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.314 -8.598 -1.966 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.429 -7.191 -4.337 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.601 -8.112 -3.415 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.744 -10.104 -4.088 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.092 -9.595 -3.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.472 -10.044 -6.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.117 -8.398 -5.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.717 -8.891 -6.191 1.00 0.00 H new ATOM 615 N CYS A 39 -2.669 -4.692 -1.933 1.00 0.00 N ATOM 616 CA CYS A 39 -4.104 -4.468 -1.858 1.00 0.00 C ATOM 617 C CYS A 39 -4.820 -5.294 -2.917 1.00 0.00 C ATOM 618 O CYS A 39 -4.790 -4.970 -4.104 1.00 0.00 O ATOM 619 CB CYS A 39 -4.428 -2.986 -2.036 1.00 0.00 C ATOM 620 SG CYS A 39 -6.193 -2.581 -1.845 1.00 0.00 S ATOM 0 H CYS A 39 -2.187 -4.104 -2.613 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.451 -4.780 -0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.854 -2.410 -1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.099 -2.670 -3.026 1.00 0.00 H new ATOM 625 N CYS A 40 -5.449 -6.371 -2.474 1.00 0.00 N ATOM 626 CA CYS A 40 -6.163 -7.267 -3.365 1.00 0.00 C ATOM 627 C CYS A 40 -7.663 -6.992 -3.337 1.00 0.00 C ATOM 628 O CYS A 40 -8.162 -6.299 -2.450 1.00 0.00 O ATOM 629 CB CYS A 40 -5.890 -8.713 -2.955 1.00 0.00 C ATOM 630 SG CYS A 40 -4.480 -9.482 -3.816 1.00 0.00 S ATOM 0 H CYS A 40 -5.478 -6.646 -1.492 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.810 -7.099 -4.382 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.707 -8.746 -1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.784 -9.307 -3.144 1.00 0.00 H new ATOM 635 N GLU A 41 -8.377 -7.541 -4.315 1.00 0.00 N ATOM 636 CA GLU A 41 -9.820 -7.358 -4.406 1.00 0.00 C ATOM 637 C GLU A 41 -10.525 -7.984 -3.207 1.00 0.00 C ATOM 638 O GLU A 41 -11.055 -7.280 -2.347 1.00 0.00 O ATOM 639 CB GLU A 41 -10.351 -7.971 -5.705 1.00 0.00 C ATOM 640 CG GLU A 41 -11.218 -7.021 -6.516 1.00 0.00 C ATOM 641 CD GLU A 41 -12.649 -6.968 -6.016 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.932 -6.155 -5.112 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.486 -7.741 -6.529 1.00 0.00 O ATOM 0 H GLU A 41 -7.978 -8.117 -5.056 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.027 -6.288 -4.406 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.508 -8.292 -6.317 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.930 -8.863 -5.466 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -10.787 -6.021 -6.480 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.213 -7.332 -7.561 1.00 0.00 H new ATOM 650 N TYR A 42 -10.528 -9.313 -3.156 1.00 0.00 N ATOM 651 CA TYR A 42 -11.166 -10.037 -2.063 1.00 0.00 C ATOM 652 C TYR A 42 -10.178 -10.985 -1.389 1.00 0.00 C ATOM 653 O TYR A 42 -10.604 -11.739 -0.489 1.00 0.00 O ATOM 654 CB TYR A 42 -12.376 -10.819 -2.581 1.00 0.00 C ATOM 655 CG TYR A 42 -13.703 -10.242 -2.147 1.00 0.00 C ATOM 656 CD1 TYR A 42 -14.111 -10.310 -0.820 1.00 0.00 C ATOM 657 CD2 TYR A 42 -14.548 -9.627 -3.062 1.00 0.00 C ATOM 658 CE1 TYR A 42 -15.325 -9.783 -0.419 1.00 0.00 C ATOM 659 CE2 TYR A 42 -15.763 -9.097 -2.668 1.00 0.00 C ATOM 660 CZ TYR A 42 -16.146 -9.179 -1.347 1.00 0.00 C ATOM 661 OH TYR A 42 -17.355 -8.654 -0.950 1.00 0.00 O ATOM 662 OXT TYR A 42 -8.989 -10.966 -1.768 1.00 0.00 O ATOM 0 H TYR A 42 -10.095 -9.910 -3.860 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.503 -9.310 -1.324 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.341 -10.847 -3.670 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.307 -11.850 -2.234 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.470 -10.782 -0.090 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -14.251 -9.562 -4.098 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.628 -9.844 0.616 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -16.408 -8.621 -3.392 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.812 -8.263 -1.724 1.00 0.00 H new