USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 171 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 6 ASN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 50:sc= -2.09! USER MOD Single : A 17 SER OG : rot 50:sc= -1.94! USER MOD Single : A 21 LYS NZ :NH3+ -169:sc= -0.0162 (180deg=-0.19) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= -0.0329 (180deg=-0.27) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 5 6.822 -0.688 0.687 1.00 0.00 N ATOM 65 CA CYS A 5 7.168 0.708 0.466 1.00 0.00 C ATOM 66 C CYS A 5 8.115 1.196 1.552 1.00 0.00 C ATOM 67 O CYS A 5 8.880 2.139 1.358 1.00 0.00 O ATOM 68 CB CYS A 5 5.910 1.571 0.425 1.00 0.00 C ATOM 69 SG CYS A 5 4.838 1.384 1.886 1.00 0.00 S ATOM 0 HA CYS A 5 7.672 0.792 -0.497 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.202 2.617 0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.338 1.319 -0.468 1.00 0.00 H new ATOM 74 N ASN A 6 8.037 0.529 2.706 1.00 0.00 N ATOM 75 CA ASN A 6 8.982 0.721 3.809 1.00 0.00 C ATOM 76 C ASN A 6 8.936 2.143 4.352 1.00 0.00 C ATOM 77 O ASN A 6 9.922 2.649 4.891 1.00 0.00 O ATOM 78 CB ASN A 6 10.407 0.364 3.367 1.00 0.00 C ATOM 79 CG ASN A 6 10.561 -1.108 3.023 1.00 0.00 C ATOM 80 OD1 ASN A 6 9.886 -1.969 3.593 1.00 0.00 O ATOM 81 ND2 ASN A 6 11.441 -1.405 2.080 1.00 0.00 N ATOM 0 H ASN A 6 7.313 -0.163 2.903 1.00 0.00 H new ATOM 0 HA ASN A 6 8.683 0.050 4.615 1.00 0.00 H new ATOM 0 HB2 ASN A 6 10.676 0.966 2.499 1.00 0.00 H new ATOM 0 HB3 ASN A 6 11.106 0.622 4.163 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.581 -2.376 1.800 1.00 0.00 H new ATOM 0 HD22 ASN A 6 11.979 -0.663 1.633 1.00 0.00 H new ATOM 88 N GLY A 7 7.786 2.782 4.213 1.00 0.00 N ATOM 89 CA GLY A 7 7.614 4.127 4.720 1.00 0.00 C ATOM 90 C GLY A 7 6.303 4.278 5.453 1.00 0.00 C ATOM 91 O GLY A 7 6.279 4.519 6.661 1.00 0.00 O ATOM 0 H GLY A 7 6.963 2.390 3.755 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.437 4.372 5.391 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.654 4.836 3.893 1.00 0.00 H new ATOM 95 N VAL A 8 5.210 4.134 4.725 1.00 0.00 N ATOM 96 CA VAL A 8 3.887 4.163 5.326 1.00 0.00 C ATOM 97 C VAL A 8 3.464 2.753 5.724 1.00 0.00 C ATOM 98 O VAL A 8 3.665 1.800 4.970 1.00 0.00 O ATOM 99 CB VAL A 8 2.844 4.774 4.365 1.00 0.00 C ATOM 100 CG1 VAL A 8 1.460 4.795 4.996 1.00 0.00 C ATOM 101 CG2 VAL A 8 3.261 6.178 3.956 1.00 0.00 C ATOM 0 H VAL A 8 5.212 3.995 3.714 1.00 0.00 H new ATOM 0 HA VAL A 8 3.936 4.792 6.215 1.00 0.00 H new ATOM 0 HB VAL A 8 2.798 4.147 3.475 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.747 5.231 4.296 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.155 3.777 5.238 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.485 5.393 5.907 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.516 6.596 3.279 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.339 6.807 4.843 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.227 6.139 3.453 1.00 0.00 H new ATOM 111 N THR A 9 2.905 2.620 6.915 1.00 0.00 N ATOM 112 CA THR A 9 2.466 1.328 7.403 1.00 0.00 C ATOM 113 C THR A 9 1.020 1.059 6.993 1.00 0.00 C ATOM 114 O THR A 9 0.084 1.642 7.542 1.00 0.00 O ATOM 115 CB THR A 9 2.588 1.246 8.935 1.00 0.00 C ATOM 116 OG1 THR A 9 3.868 1.748 9.347 1.00 0.00 O ATOM 117 CG2 THR A 9 2.425 -0.187 9.418 1.00 0.00 C ATOM 0 H THR A 9 2.745 3.393 7.561 1.00 0.00 H new ATOM 0 HA THR A 9 3.112 0.571 6.957 1.00 0.00 H new ATOM 0 HB THR A 9 1.795 1.852 9.374 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.941 1.696 10.323 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.515 -0.217 10.504 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.444 -0.560 9.125 1.00 0.00 H new ATOM 0 HG23 THR A 9 3.199 -0.812 8.972 1.00 0.00 H new ATOM 125 N CYS A 10 0.852 0.192 6.010 1.00 0.00 N ATOM 126 CA CYS A 10 -0.471 -0.193 5.548 1.00 0.00 C ATOM 127 C CYS A 10 -1.082 -1.255 6.457 1.00 0.00 C ATOM 128 O CYS A 10 -0.397 -2.179 6.901 1.00 0.00 O ATOM 129 CB CYS A 10 -0.401 -0.707 4.108 1.00 0.00 C ATOM 130 SG CYS A 10 -0.311 0.612 2.856 1.00 0.00 S ATOM 0 H CYS A 10 1.619 -0.261 5.514 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.110 0.689 5.579 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.472 -1.352 4.005 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.278 -1.323 3.910 1.00 0.00 H new ATOM 135 N PRO A 11 -2.392 -1.114 6.741 1.00 0.00 N ATOM 136 CA PRO A 11 -3.151 -2.028 7.616 1.00 0.00 C ATOM 137 C PRO A 11 -3.121 -3.475 7.133 1.00 0.00 C ATOM 138 O PRO A 11 -3.324 -4.406 7.911 1.00 0.00 O ATOM 139 CB PRO A 11 -4.587 -1.485 7.544 1.00 0.00 C ATOM 140 CG PRO A 11 -4.611 -0.637 6.318 1.00 0.00 C ATOM 141 CD PRO A 11 -3.248 -0.033 6.229 1.00 0.00 C ATOM 0 HA PRO A 11 -2.730 -2.054 8.621 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.314 -2.295 7.479 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.835 -0.904 8.432 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.836 -1.232 5.433 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.379 0.134 6.388 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.990 0.240 5.206 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.164 0.872 6.831 1.00 0.00 H new ATOM 149 N SER A 12 -2.885 -3.650 5.845 1.00 0.00 N ATOM 150 CA SER A 12 -2.773 -4.969 5.257 1.00 0.00 C ATOM 151 C SER A 12 -1.596 -4.990 4.294 1.00 0.00 C ATOM 152 O SER A 12 -1.153 -3.936 3.831 1.00 0.00 O ATOM 153 CB SER A 12 -4.071 -5.341 4.539 1.00 0.00 C ATOM 154 OG SER A 12 -5.174 -5.281 5.432 1.00 0.00 O ATOM 0 H SER A 12 -2.766 -2.884 5.181 1.00 0.00 H new ATOM 0 HA SER A 12 -2.601 -5.705 6.042 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.237 -4.662 3.702 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.988 -6.345 4.123 1.00 0.00 H new ATOM 0 HG SER A 12 -5.995 -5.521 4.954 1.00 0.00 H new ATOM 160 N GLY A 13 -1.101 -6.179 3.991 1.00 0.00 N ATOM 161 CA GLY A 13 0.097 -6.307 3.189 1.00 0.00 C ATOM 162 C GLY A 13 -0.196 -6.318 1.708 1.00 0.00 C ATOM 163 O GLY A 13 0.272 -7.193 0.981 1.00 0.00 O ATOM 0 H GLY A 13 -1.511 -7.064 4.289 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.772 -5.482 3.416 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.615 -7.227 3.460 1.00 0.00 H new ATOM 167 N TYR A 14 -0.989 -5.359 1.262 1.00 0.00 N ATOM 168 CA TYR A 14 -1.267 -5.211 -0.156 1.00 0.00 C ATOM 169 C TYR A 14 -0.264 -4.282 -0.828 1.00 0.00 C ATOM 170 O TYR A 14 0.889 -4.653 -1.038 1.00 0.00 O ATOM 171 CB TYR A 14 -2.713 -4.762 -0.423 1.00 0.00 C ATOM 172 CG TYR A 14 -3.330 -3.834 0.610 1.00 0.00 C ATOM 173 CD1 TYR A 14 -2.626 -2.771 1.163 1.00 0.00 C ATOM 174 CD2 TYR A 14 -4.643 -4.024 1.015 1.00 0.00 C ATOM 175 CE1 TYR A 14 -3.213 -1.935 2.091 1.00 0.00 C ATOM 176 CE2 TYR A 14 -5.234 -3.186 1.938 1.00 0.00 C ATOM 177 CZ TYR A 14 -4.513 -2.146 2.470 1.00 0.00 C ATOM 178 OH TYR A 14 -5.100 -1.304 3.379 1.00 0.00 O ATOM 0 H TYR A 14 -1.451 -4.673 1.859 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.155 -6.199 -0.602 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.743 -4.264 -1.392 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.339 -5.651 -0.502 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.604 -2.596 0.862 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.213 -4.842 0.600 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.650 -1.118 2.517 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.258 -3.347 2.240 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.957 -0.374 3.104 1.00 0.00 H new ATOM 188 N ARG A 15 -0.697 -3.080 -1.148 1.00 0.00 N ATOM 189 CA ARG A 15 0.135 -2.141 -1.867 1.00 0.00 C ATOM 190 C ARG A 15 0.082 -0.785 -1.196 1.00 0.00 C ATOM 191 O ARG A 15 -0.940 -0.411 -0.611 1.00 0.00 O ATOM 192 CB ARG A 15 -0.344 -2.028 -3.311 1.00 0.00 C ATOM 193 CG ARG A 15 -0.274 -3.336 -4.077 1.00 0.00 C ATOM 194 CD ARG A 15 -1.237 -3.343 -5.249 1.00 0.00 C ATOM 195 NE ARG A 15 -1.002 -2.227 -6.158 1.00 0.00 N ATOM 196 CZ ARG A 15 -1.848 -1.854 -7.116 1.00 0.00 C ATOM 197 NH1 ARG A 15 -3.018 -2.470 -7.255 1.00 0.00 N ATOM 198 NH2 ARG A 15 -1.528 -0.858 -7.930 1.00 0.00 N ATOM 0 H ARG A 15 -1.627 -2.730 -0.919 1.00 0.00 H new ATOM 0 HA ARG A 15 1.165 -2.498 -1.860 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.373 -1.667 -3.317 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.259 -1.281 -3.828 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.742 -3.494 -4.438 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.507 -4.164 -3.408 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.137 -4.282 -5.794 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.261 -3.298 -4.877 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.135 -1.699 -6.053 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.271 -3.232 -6.626 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.663 -2.180 -7.991 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.634 -0.378 -7.822 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.175 -0.571 -8.664 1.00 0.00 H new ATOM 212 N CYS A 16 1.175 -0.056 -1.282 1.00 0.00 N ATOM 213 CA CYS A 16 1.237 1.272 -0.712 1.00 0.00 C ATOM 214 C CYS A 16 0.838 2.281 -1.770 1.00 0.00 C ATOM 215 O CYS A 16 1.551 2.486 -2.754 1.00 0.00 O ATOM 216 CB CYS A 16 2.637 1.576 -0.179 1.00 0.00 C ATOM 217 SG CYS A 16 3.194 0.455 1.146 1.00 0.00 S ATOM 0 H CYS A 16 2.033 -0.362 -1.742 1.00 0.00 H new ATOM 0 HA CYS A 16 0.547 1.332 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.347 1.525 -1.005 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.657 2.600 0.195 1.00 0.00 H new ATOM 222 N SER A 17 -0.306 2.896 -1.564 1.00 0.00 N ATOM 223 CA SER A 17 -0.887 3.793 -2.540 1.00 0.00 C ATOM 224 C SER A 17 -0.344 5.202 -2.345 1.00 0.00 C ATOM 225 O SER A 17 -1.102 6.162 -2.295 1.00 0.00 O ATOM 226 CB SER A 17 -2.405 3.777 -2.387 1.00 0.00 C ATOM 227 OG SER A 17 -3.050 4.425 -3.466 1.00 0.00 O ATOM 0 H SER A 17 -0.860 2.788 -0.715 1.00 0.00 H new ATOM 0 HA SER A 17 -0.623 3.464 -3.545 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.753 2.746 -2.322 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.681 4.266 -1.453 1.00 0.00 H new ATOM 0 HG SER A 17 -2.699 4.078 -4.313 1.00 0.00 H new ATOM 233 N ILE A 18 0.977 5.315 -2.267 1.00 0.00 N ATOM 234 CA ILE A 18 1.632 6.587 -1.975 1.00 0.00 C ATOM 235 C ILE A 18 1.398 7.593 -3.100 1.00 0.00 C ATOM 236 O ILE A 18 1.568 8.800 -2.919 1.00 0.00 O ATOM 237 CB ILE A 18 3.154 6.397 -1.761 1.00 0.00 C ATOM 238 CG1 ILE A 18 3.425 5.216 -0.820 1.00 0.00 C ATOM 239 CG2 ILE A 18 3.784 7.669 -1.206 1.00 0.00 C ATOM 240 CD1 ILE A 18 2.796 5.369 0.549 1.00 0.00 C ATOM 0 H ILE A 18 1.621 4.535 -2.403 1.00 0.00 H new ATOM 0 HA ILE A 18 1.193 6.973 -1.055 1.00 0.00 H new ATOM 0 HB ILE A 18 3.607 6.181 -2.729 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.051 4.302 -1.282 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.502 5.096 -0.703 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.853 7.513 -1.063 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.627 8.489 -1.907 1.00 0.00 H new ATOM 0 HG23 ILE A 18 3.323 7.916 -0.250 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.031 4.496 1.157 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.189 6.264 1.032 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.715 5.458 0.445 1.00 0.00 H new ATOM 252 N VAL A 19 0.985 7.090 -4.255 1.00 0.00 N ATOM 253 CA VAL A 19 0.687 7.940 -5.396 1.00 0.00 C ATOM 254 C VAL A 19 -0.684 8.597 -5.237 1.00 0.00 C ATOM 255 O VAL A 19 -0.872 9.761 -5.588 1.00 0.00 O ATOM 256 CB VAL A 19 0.735 7.147 -6.720 1.00 0.00 C ATOM 257 CG1 VAL A 19 2.146 6.648 -6.980 1.00 0.00 C ATOM 258 CG2 VAL A 19 -0.238 5.976 -6.708 1.00 0.00 C ATOM 0 H VAL A 19 0.849 6.094 -4.425 1.00 0.00 H new ATOM 0 HA VAL A 19 1.453 8.715 -5.432 1.00 0.00 H new ATOM 0 HB VAL A 19 0.436 7.822 -7.522 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.168 6.090 -7.916 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.826 7.497 -7.048 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.458 5.998 -6.163 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.176 5.442 -7.656 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.017 5.299 -5.893 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.253 6.348 -6.567 1.00 0.00 H new ATOM 268 N ASP A 20 -1.628 7.842 -4.695 1.00 0.00 N ATOM 269 CA ASP A 20 -2.977 8.339 -4.449 1.00 0.00 C ATOM 270 C ASP A 20 -3.084 8.936 -3.051 1.00 0.00 C ATOM 271 O ASP A 20 -3.261 10.143 -2.884 1.00 0.00 O ATOM 272 CB ASP A 20 -4.006 7.211 -4.596 1.00 0.00 C ATOM 273 CG ASP A 20 -4.168 6.725 -6.022 1.00 0.00 C ATOM 274 OD1 ASP A 20 -4.951 7.339 -6.777 1.00 0.00 O ATOM 275 OD2 ASP A 20 -3.532 5.713 -6.390 1.00 0.00 O ATOM 0 H ASP A 20 -1.484 6.872 -4.414 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.185 9.113 -5.188 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.708 6.373 -3.966 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.971 7.559 -4.227 1.00 0.00 H new ATOM 280 N LYS A 21 -2.968 8.070 -2.053 1.00 0.00 N ATOM 281 CA LYS A 21 -3.091 8.454 -0.651 1.00 0.00 C ATOM 282 C LYS A 21 -2.095 7.640 0.193 1.00 0.00 C ATOM 283 O LYS A 21 -0.895 7.690 -0.075 1.00 0.00 O ATOM 284 CB LYS A 21 -4.548 8.298 -0.160 1.00 0.00 C ATOM 285 CG LYS A 21 -5.467 7.524 -1.104 1.00 0.00 C ATOM 286 CD LYS A 21 -5.124 6.043 -1.165 1.00 0.00 C ATOM 287 CE LYS A 21 -6.012 5.302 -2.157 1.00 0.00 C ATOM 288 NZ LYS A 21 -7.454 5.405 -1.808 1.00 0.00 N ATOM 0 H LYS A 21 -2.785 7.076 -2.193 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.842 9.509 -0.539 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.538 7.795 0.807 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.970 9.290 0.001 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.500 7.641 -0.777 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.398 7.951 -2.104 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.079 5.922 -1.451 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.237 5.602 -0.175 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.852 5.706 -3.157 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.722 4.252 -2.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.001 4.741 -2.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.586 5.171 -0.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.785 6.375 -1.984 1.00 0.00 H new ATOM 302 N GLN A 22 -2.552 6.930 1.225 1.00 0.00 N ATOM 303 CA GLN A 22 -1.659 6.059 1.977 1.00 0.00 C ATOM 304 C GLN A 22 -1.679 4.617 1.442 1.00 0.00 C ATOM 305 O GLN A 22 -0.647 4.084 1.039 1.00 0.00 O ATOM 306 CB GLN A 22 -1.987 6.101 3.474 1.00 0.00 C ATOM 307 CG GLN A 22 -3.390 5.647 3.835 1.00 0.00 C ATOM 308 CD GLN A 22 -3.671 5.769 5.318 1.00 0.00 C ATOM 309 OE1 GLN A 22 -4.162 6.794 5.786 1.00 0.00 O ATOM 310 NE2 GLN A 22 -3.352 4.726 6.067 1.00 0.00 N ATOM 0 H GLN A 22 -3.518 6.942 1.552 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.645 6.436 1.841 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.270 5.475 4.006 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.847 7.121 3.833 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.116 6.242 3.280 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.525 4.610 3.526 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.946 3.895 5.637 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.512 4.753 7.074 1.00 0.00 H new ATOM 319 N CYS A 23 -2.858 3.997 1.421 1.00 0.00 N ATOM 320 CA CYS A 23 -2.989 2.592 1.051 1.00 0.00 C ATOM 321 C CYS A 23 -4.224 2.393 0.175 1.00 0.00 C ATOM 322 O CYS A 23 -5.169 3.174 0.245 1.00 0.00 O ATOM 323 CB CYS A 23 -3.094 1.736 2.314 1.00 0.00 C ATOM 324 SG CYS A 23 -1.707 1.951 3.479 1.00 0.00 S ATOM 0 H CYS A 23 -3.740 4.451 1.658 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.109 2.287 0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.025 1.977 2.827 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.152 0.687 2.025 1.00 0.00 H new ATOM 329 N ILE A 24 -4.207 1.347 -0.653 1.00 0.00 N ATOM 330 CA ILE A 24 -5.270 1.135 -1.644 1.00 0.00 C ATOM 331 C ILE A 24 -6.456 0.341 -1.108 1.00 0.00 C ATOM 332 O ILE A 24 -7.535 0.387 -1.698 1.00 0.00 O ATOM 333 CB ILE A 24 -4.779 0.442 -2.943 1.00 0.00 C ATOM 334 CG1 ILE A 24 -3.548 -0.459 -2.735 1.00 0.00 C ATOM 335 CG2 ILE A 24 -4.526 1.458 -4.043 1.00 0.00 C ATOM 336 CD1 ILE A 24 -3.892 -1.882 -2.380 1.00 0.00 C ATOM 0 H ILE A 24 -3.475 0.636 -0.660 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.593 2.149 -1.877 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.589 -0.219 -3.252 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.948 -0.456 -3.645 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.929 -0.036 -1.944 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.183 0.944 -4.941 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.449 1.994 -4.262 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.764 2.166 -3.716 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.975 -2.456 -2.249 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.465 -1.897 -1.453 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.485 -2.324 -3.181 1.00 0.00 H new ATOM 348 N LYS A 25 -6.267 -0.373 -0.002 1.00 0.00 N ATOM 349 CA LYS A 25 -7.300 -1.267 0.524 1.00 0.00 C ATOM 350 C LYS A 25 -7.890 -2.130 -0.588 1.00 0.00 C ATOM 351 O LYS A 25 -9.103 -2.139 -0.806 1.00 0.00 O ATOM 352 CB LYS A 25 -8.419 -0.493 1.230 1.00 0.00 C ATOM 353 CG LYS A 25 -8.050 0.050 2.606 1.00 0.00 C ATOM 354 CD LYS A 25 -7.107 1.239 2.524 1.00 0.00 C ATOM 355 CE LYS A 25 -7.786 2.464 1.927 1.00 0.00 C ATOM 356 NZ LYS A 25 -8.922 2.939 2.762 1.00 0.00 N ATOM 0 H LYS A 25 -5.409 -0.352 0.549 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.818 -1.912 1.259 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.722 0.340 0.595 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.285 -1.147 1.333 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.957 0.345 3.133 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.583 -0.741 3.193 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.738 1.479 3.521 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.240 0.974 1.919 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.056 3.266 1.820 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.147 2.226 0.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.190 3.900 2.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.734 2.300 2.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.637 2.949 3.762 1.00 0.00 H new ATOM 370 N LYS A 26 -7.029 -2.839 -1.300 1.00 0.00 N ATOM 371 CA LYS A 26 -7.461 -3.644 -2.431 1.00 0.00 C ATOM 372 C LYS A 26 -6.504 -4.810 -2.639 1.00 0.00 C ATOM 373 O LYS A 26 -5.291 -4.620 -2.711 1.00 0.00 O ATOM 374 CB LYS A 26 -7.514 -2.785 -3.699 1.00 0.00 C ATOM 375 CG LYS A 26 -8.286 -3.418 -4.847 1.00 0.00 C ATOM 376 CD LYS A 26 -9.787 -3.423 -4.589 1.00 0.00 C ATOM 377 CE LYS A 26 -10.352 -2.009 -4.537 1.00 0.00 C ATOM 378 NZ LYS A 26 -11.816 -1.997 -4.280 1.00 0.00 N ATOM 0 H LYS A 26 -6.027 -2.873 -1.115 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.457 -4.034 -2.223 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.969 -1.825 -3.456 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.496 -2.581 -4.029 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.078 -2.873 -5.768 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.940 -4.441 -4.996 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.290 -3.988 -5.374 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.993 -3.933 -3.648 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.843 -1.445 -3.755 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.147 -1.503 -5.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.156 -1.014 -4.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -12.306 -2.512 -5.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.012 -2.456 -3.368 1.00 0.00 H new ATOM 392 N GLU A 27 -7.045 -6.009 -2.724 1.00 0.00 N ATOM 393 CA GLU A 27 -6.236 -7.189 -2.959 1.00 0.00 C ATOM 394 C GLU A 27 -6.773 -7.942 -4.166 1.00 0.00 C ATOM 395 O GLU A 27 -7.963 -8.323 -4.148 1.00 0.00 O ATOM 396 CB GLU A 27 -6.218 -8.088 -1.720 1.00 0.00 C ATOM 397 CG GLU A 27 -5.294 -9.282 -1.847 1.00 0.00 C ATOM 398 CD GLU A 27 -5.277 -10.147 -0.604 1.00 0.00 C ATOM 399 OE1 GLU A 27 -6.249 -10.902 -0.385 1.00 0.00 O ATOM 400 OE2 GLU A 27 -4.296 -10.069 0.166 1.00 0.00 O ATOM 401 OXT GLU A 27 -6.012 -8.134 -5.138 1.00 0.00 O ATOM 0 H GLU A 27 -8.044 -6.192 -2.634 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.210 -6.883 -3.162 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.915 -7.496 -0.857 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.230 -8.442 -1.524 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.604 -9.886 -2.700 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.283 -8.932 -2.054 1.00 0.00 H new