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= -0.0405 X(o=-0.04,f=-0.06) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0361 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -170:sc= -0.587 USER MOD Single : A 21 LYS NZ :NH3+ -172:sc= 1.18 (180deg=1.16) USER MOD Single : A 22 GLN : amide:sc= -0.2 K(o=-0.2,f=-1) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= -0.195 (180deg=-0.195) USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= -0.0555 (180deg=-0.314) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 5 5.636 -2.696 2.024 1.00 0.00 N ATOM 65 CA CYS A 5 6.008 -1.335 1.682 1.00 0.00 C ATOM 66 C CYS A 5 5.877 -0.432 2.901 1.00 0.00 C ATOM 67 O CYS A 5 4.996 -0.631 3.738 1.00 0.00 O ATOM 68 CB CYS A 5 5.128 -0.814 0.543 1.00 0.00 C ATOM 69 SG CYS A 5 5.481 0.910 0.061 1.00 0.00 S ATOM 0 HA CYS A 5 7.047 -1.330 1.351 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.259 -1.458 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.082 -0.890 0.842 1.00 0.00 H new ATOM 74 N ASN A 6 6.754 0.554 3.004 1.00 0.00 N ATOM 75 CA ASN A 6 6.731 1.465 4.137 1.00 0.00 C ATOM 76 C ASN A 6 6.014 2.760 3.773 1.00 0.00 C ATOM 77 O ASN A 6 6.200 3.309 2.683 1.00 0.00 O ATOM 78 CB ASN A 6 8.151 1.759 4.637 1.00 0.00 C ATOM 79 CG ASN A 6 8.989 2.529 3.634 1.00 0.00 C ATOM 80 OD1 ASN A 6 9.006 3.760 3.635 1.00 0.00 O ATOM 81 ND2 ASN A 6 9.694 1.811 2.776 1.00 0.00 N ATOM 0 H ASN A 6 7.487 0.743 2.321 1.00 0.00 H new ATOM 0 HA ASN A 6 6.181 0.981 4.944 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.092 2.328 5.565 1.00 0.00 H new ATOM 0 HB3 ASN A 6 8.649 0.818 4.871 1.00 0.00 H new ATOM 0 HD21 ASN A 6 10.279 2.276 2.082 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.652 0.792 2.808 1.00 0.00 H new ATOM 88 N GLY A 7 5.176 3.222 4.683 1.00 0.00 N ATOM 89 CA GLY A 7 4.442 4.453 4.486 1.00 0.00 C ATOM 90 C GLY A 7 3.939 4.998 5.802 1.00 0.00 C ATOM 91 O GLY A 7 4.592 4.830 6.832 1.00 0.00 O ATOM 0 H GLY A 7 4.988 2.757 5.571 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.084 5.190 4.004 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.601 4.276 3.816 1.00 0.00 H new ATOM 95 N VAL A 8 2.782 5.641 5.784 1.00 0.00 N ATOM 96 CA VAL A 8 2.174 6.121 7.014 1.00 0.00 C ATOM 97 C VAL A 8 1.580 4.955 7.808 1.00 0.00 C ATOM 98 O VAL A 8 2.038 4.648 8.911 1.00 0.00 O ATOM 99 CB VAL A 8 1.117 7.228 6.743 1.00 0.00 C ATOM 100 CG1 VAL A 8 0.053 6.772 5.755 1.00 0.00 C ATOM 101 CG2 VAL A 8 0.478 7.694 8.044 1.00 0.00 C ATOM 0 H VAL A 8 2.249 5.841 4.938 1.00 0.00 H new ATOM 0 HA VAL A 8 2.957 6.579 7.619 1.00 0.00 H new ATOM 0 HB VAL A 8 1.641 8.070 6.290 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.664 7.577 5.596 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.524 6.513 4.807 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.464 5.899 6.154 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.258 8.469 7.831 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.013 6.851 8.531 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.247 8.096 8.703 1.00 0.00 H new ATOM 111 N THR A 9 0.593 4.296 7.230 1.00 0.00 N ATOM 112 CA THR A 9 -0.029 3.129 7.838 1.00 0.00 C ATOM 113 C THR A 9 -0.680 2.249 6.768 1.00 0.00 C ATOM 114 O THR A 9 -1.886 2.325 6.530 1.00 0.00 O ATOM 115 CB THR A 9 -1.097 3.504 8.895 1.00 0.00 C ATOM 116 OG1 THR A 9 -0.535 4.358 9.905 1.00 0.00 O ATOM 117 CG2 THR A 9 -1.645 2.245 9.553 1.00 0.00 C ATOM 0 H THR A 9 0.198 4.553 6.325 1.00 0.00 H new ATOM 0 HA THR A 9 0.769 2.584 8.342 1.00 0.00 H new ATOM 0 HB THR A 9 -1.903 4.035 8.389 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.225 4.585 10.562 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.395 2.519 10.295 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.100 1.607 8.795 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.833 1.706 10.041 1.00 0.00 H new ATOM 125 N CYS A 10 0.135 1.441 6.116 1.00 0.00 N ATOM 126 CA CYS A 10 -0.351 0.449 5.162 1.00 0.00 C ATOM 127 C CYS A 10 0.168 -0.922 5.564 1.00 0.00 C ATOM 128 O CYS A 10 1.367 -1.092 5.791 1.00 0.00 O ATOM 129 CB CYS A 10 0.110 0.763 3.731 1.00 0.00 C ATOM 130 SG CYS A 10 -0.503 2.343 3.055 1.00 0.00 S ATOM 0 H CYS A 10 1.149 1.450 6.229 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.441 0.469 5.177 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.200 0.774 3.710 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.213 -0.046 3.075 1.00 0.00 H new ATOM 135 N PRO A 11 -0.720 -1.913 5.691 1.00 0.00 N ATOM 136 CA PRO A 11 -0.316 -3.276 6.004 1.00 0.00 C ATOM 137 C PRO A 11 0.267 -3.967 4.779 1.00 0.00 C ATOM 138 O PRO A 11 0.117 -3.493 3.651 1.00 0.00 O ATOM 139 CB PRO A 11 -1.622 -3.935 6.433 1.00 0.00 C ATOM 140 CG PRO A 11 -2.656 -3.224 5.641 1.00 0.00 C ATOM 141 CD PRO A 11 -2.184 -1.795 5.542 1.00 0.00 C ATOM 0 HA PRO A 11 0.461 -3.328 6.767 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.620 -5.004 6.219 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.793 -3.825 7.504 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.766 -3.669 4.652 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.630 -3.282 6.127 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.457 -1.346 4.587 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.619 -1.172 6.323 1.00 0.00 H new ATOM 149 N SER A 12 0.900 -5.100 5.000 1.00 0.00 N ATOM 150 CA SER A 12 1.621 -5.784 3.939 1.00 0.00 C ATOM 151 C SER A 12 0.746 -6.843 3.294 1.00 0.00 C ATOM 152 O SER A 12 1.201 -7.932 2.941 1.00 0.00 O ATOM 153 CB SER A 12 2.904 -6.403 4.489 1.00 0.00 C ATOM 154 OG SER A 12 3.698 -5.428 5.147 1.00 0.00 O ATOM 0 H SER A 12 0.932 -5.570 5.905 1.00 0.00 H new ATOM 0 HA SER A 12 1.888 -5.056 3.173 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.656 -7.205 5.185 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.473 -6.852 3.675 1.00 0.00 H new ATOM 0 HG SER A 12 4.513 -5.849 5.492 1.00 0.00 H new ATOM 160 N GLY A 13 -0.515 -6.503 3.158 1.00 0.00 N ATOM 161 CA GLY A 13 -1.462 -7.383 2.516 1.00 0.00 C ATOM 162 C GLY A 13 -1.559 -7.104 1.035 1.00 0.00 C ATOM 163 O GLY A 13 -1.425 -8.009 0.211 1.00 0.00 O ATOM 0 H GLY A 13 -0.909 -5.621 3.485 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.162 -8.419 2.673 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.443 -7.261 2.975 1.00 0.00 H new ATOM 167 N TYR A 14 -1.777 -5.841 0.694 1.00 0.00 N ATOM 168 CA TYR A 14 -1.899 -5.439 -0.695 1.00 0.00 C ATOM 169 C TYR A 14 -0.651 -4.706 -1.176 1.00 0.00 C ATOM 170 O TYR A 14 0.383 -5.330 -1.412 1.00 0.00 O ATOM 171 CB TYR A 14 -3.156 -4.596 -0.898 1.00 0.00 C ATOM 172 CG TYR A 14 -3.577 -3.766 0.305 1.00 0.00 C ATOM 173 CD1 TYR A 14 -2.734 -2.810 0.860 1.00 0.00 C ATOM 174 CD2 TYR A 14 -4.839 -3.917 0.862 1.00 0.00 C ATOM 175 CE1 TYR A 14 -3.133 -2.040 1.927 1.00 0.00 C ATOM 176 CE2 TYR A 14 -5.243 -3.139 1.930 1.00 0.00 C ATOM 177 CZ TYR A 14 -4.388 -2.205 2.456 1.00 0.00 C ATOM 178 OH TYR A 14 -4.794 -1.424 3.512 1.00 0.00 O ATOM 0 H TYR A 14 -1.873 -5.078 1.364 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.993 -6.340 -1.302 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.993 -3.927 -1.743 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.979 -5.258 -1.169 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.747 -2.669 0.445 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.516 -4.654 0.455 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.460 -1.307 2.348 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.230 -3.266 2.350 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.709 -1.667 3.766 1.00 0.00 H new ATOM 188 N ARG A 15 -0.744 -3.391 -1.304 1.00 0.00 N ATOM 189 CA ARG A 15 0.378 -2.576 -1.712 1.00 0.00 C ATOM 190 C ARG A 15 0.201 -1.186 -1.135 1.00 0.00 C ATOM 191 O ARG A 15 -0.867 -0.853 -0.614 1.00 0.00 O ATOM 192 CB ARG A 15 0.476 -2.509 -3.239 1.00 0.00 C ATOM 193 CG ARG A 15 -0.682 -1.785 -3.906 1.00 0.00 C ATOM 194 CD ARG A 15 -0.507 -1.740 -5.412 1.00 0.00 C ATOM 195 NE ARG A 15 -0.440 -3.080 -5.983 1.00 0.00 N ATOM 196 CZ ARG A 15 0.069 -3.357 -7.180 1.00 0.00 C ATOM 197 NH1 ARG A 15 0.575 -2.388 -7.933 1.00 0.00 N ATOM 198 NH2 ARG A 15 0.083 -4.608 -7.618 1.00 0.00 N ATOM 0 H ARG A 15 -1.600 -2.865 -1.127 1.00 0.00 H new ATOM 0 HA ARG A 15 1.302 -3.019 -1.340 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.406 -2.011 -3.511 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.531 -3.524 -3.633 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.618 -2.287 -3.661 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.753 -0.770 -3.515 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.337 -1.194 -5.860 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.403 -1.193 -5.657 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.807 -3.854 -5.429 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.575 -1.426 -7.594 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.964 -2.606 -8.850 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.296 -5.356 -7.037 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.473 -4.823 -8.536 1.00 0.00 H new ATOM 212 N CYS A 16 1.226 -0.375 -1.224 1.00 0.00 N ATOM 213 CA CYS A 16 1.155 0.961 -0.687 1.00 0.00 C ATOM 214 C CYS A 16 0.838 1.929 -1.811 1.00 0.00 C ATOM 215 O CYS A 16 1.488 1.923 -2.853 1.00 0.00 O ATOM 216 CB CYS A 16 2.467 1.335 0.010 1.00 0.00 C ATOM 217 SG CYS A 16 3.907 1.431 -1.105 1.00 0.00 S ATOM 0 H CYS A 16 2.116 -0.615 -1.661 1.00 0.00 H new ATOM 0 HA CYS A 16 0.364 1.011 0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.340 2.298 0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.673 0.601 0.789 1.00 0.00 H new ATOM 222 N SER A 17 -0.192 2.723 -1.618 1.00 0.00 N ATOM 223 CA SER A 17 -0.606 3.679 -2.624 1.00 0.00 C ATOM 224 C SER A 17 -0.139 5.074 -2.230 1.00 0.00 C ATOM 225 O SER A 17 -0.848 6.053 -2.438 1.00 0.00 O ATOM 226 CB SER A 17 -2.129 3.638 -2.775 1.00 0.00 C ATOM 227 OG SER A 17 -2.561 4.326 -3.935 1.00 0.00 O ATOM 0 H SER A 17 -0.761 2.726 -0.771 1.00 0.00 H new ATOM 0 HA SER A 17 -0.155 3.422 -3.582 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.462 2.601 -2.822 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.594 4.082 -1.895 1.00 0.00 H new ATOM 0 HG SER A 17 -3.537 4.416 -3.918 1.00 0.00 H new ATOM 233 N ILE A 18 1.083 5.147 -1.704 1.00 0.00 N ATOM 234 CA ILE A 18 1.624 6.373 -1.109 1.00 0.00 C ATOM 235 C ILE A 18 1.722 7.498 -2.137 1.00 0.00 C ATOM 236 O ILE A 18 1.753 8.681 -1.788 1.00 0.00 O ATOM 237 CB ILE A 18 3.025 6.118 -0.502 1.00 0.00 C ATOM 238 CG1 ILE A 18 3.001 4.893 0.420 1.00 0.00 C ATOM 239 CG2 ILE A 18 3.522 7.340 0.258 1.00 0.00 C ATOM 240 CD1 ILE A 18 2.048 5.016 1.591 1.00 0.00 C ATOM 0 H ILE A 18 1.728 4.358 -1.677 1.00 0.00 H new ATOM 0 HA ILE A 18 0.935 6.676 -0.321 1.00 0.00 H new ATOM 0 HB ILE A 18 3.714 5.923 -1.324 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.727 4.016 -0.167 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.007 4.720 0.802 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.508 7.133 0.674 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.586 8.190 -0.421 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.829 7.573 1.066 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.092 4.108 2.193 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.333 5.871 2.204 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.033 5.157 1.221 1.00 0.00 H new ATOM 252 N VAL A 19 1.748 7.127 -3.404 1.00 0.00 N ATOM 253 CA VAL A 19 1.845 8.100 -4.478 1.00 0.00 C ATOM 254 C VAL A 19 0.496 8.771 -4.729 1.00 0.00 C ATOM 255 O VAL A 19 0.421 9.966 -5.020 1.00 0.00 O ATOM 256 CB VAL A 19 2.344 7.443 -5.785 1.00 0.00 C ATOM 257 CG1 VAL A 19 3.769 6.945 -5.619 1.00 0.00 C ATOM 258 CG2 VAL A 19 1.435 6.299 -6.219 1.00 0.00 C ATOM 0 H VAL A 19 1.703 6.157 -3.716 1.00 0.00 H new ATOM 0 HA VAL A 19 2.567 8.855 -4.167 1.00 0.00 H new ATOM 0 HB VAL A 19 2.322 8.204 -6.565 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.104 6.485 -6.549 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.421 7.783 -5.373 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.806 6.209 -4.816 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.817 5.861 -7.141 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.410 5.538 -5.439 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.427 6.679 -6.388 1.00 0.00 H new ATOM 268 N ASP A 20 -0.561 7.989 -4.606 1.00 0.00 N ATOM 269 CA ASP A 20 -1.919 8.467 -4.832 1.00 0.00 C ATOM 270 C ASP A 20 -2.566 8.963 -3.538 1.00 0.00 C ATOM 271 O ASP A 20 -3.149 10.046 -3.498 1.00 0.00 O ATOM 272 CB ASP A 20 -2.755 7.349 -5.460 1.00 0.00 C ATOM 273 CG ASP A 20 -4.239 7.652 -5.486 1.00 0.00 C ATOM 274 OD1 ASP A 20 -4.645 8.639 -6.131 1.00 0.00 O ATOM 275 OD2 ASP A 20 -5.008 6.880 -4.879 1.00 0.00 O ATOM 0 H ASP A 20 -0.506 7.004 -4.347 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.876 9.315 -5.515 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.409 7.175 -6.479 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.590 6.426 -4.905 1.00 0.00 H new ATOM 280 N LYS A 21 -2.443 8.170 -2.483 1.00 0.00 N ATOM 281 CA LYS A 21 -3.060 8.468 -1.194 1.00 0.00 C ATOM 282 C LYS A 21 -2.362 7.671 -0.090 1.00 0.00 C ATOM 283 O LYS A 21 -1.152 7.470 -0.144 1.00 0.00 O ATOM 284 CB LYS A 21 -4.564 8.148 -1.232 1.00 0.00 C ATOM 285 CG LYS A 21 -4.904 6.764 -1.766 1.00 0.00 C ATOM 286 CD LYS A 21 -6.372 6.435 -1.542 1.00 0.00 C ATOM 287 CE LYS A 21 -6.813 5.218 -2.342 1.00 0.00 C ATOM 288 NZ LYS A 21 -6.985 5.530 -3.785 1.00 0.00 N ATOM 0 H LYS A 21 -1.912 7.299 -2.495 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.947 9.531 -0.982 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.968 8.243 -0.224 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.065 8.894 -1.848 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.676 6.716 -2.831 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.282 6.018 -1.272 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.545 6.253 -0.481 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.983 7.293 -1.822 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.075 4.423 -2.229 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.753 4.841 -1.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.414 4.715 -4.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.604 6.359 -3.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.058 5.735 -4.209 1.00 0.00 H new ATOM 302 N GLN A 22 -3.108 7.263 0.928 1.00 0.00 N ATOM 303 CA GLN A 22 -2.592 6.374 1.942 1.00 0.00 C ATOM 304 C GLN A 22 -2.343 4.973 1.370 1.00 0.00 C ATOM 305 O GLN A 22 -1.241 4.650 0.922 1.00 0.00 O ATOM 306 CB GLN A 22 -3.588 6.300 3.093 1.00 0.00 C ATOM 307 CG GLN A 22 -2.984 5.754 4.355 1.00 0.00 C ATOM 308 CD GLN A 22 -4.004 5.523 5.450 1.00 0.00 C ATOM 309 OE1 GLN A 22 -4.582 4.443 5.556 1.00 0.00 O ATOM 310 NE2 GLN A 22 -4.232 6.531 6.273 1.00 0.00 N ATOM 0 H GLN A 22 -4.080 7.540 1.067 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.639 6.763 2.301 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.985 7.296 3.288 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.430 5.673 2.799 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.480 4.814 4.132 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.223 6.446 4.716 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.732 7.412 6.152 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.908 6.429 7.030 1.00 0.00 H new ATOM 319 N CYS A 23 -3.385 4.154 1.361 1.00 0.00 N ATOM 320 CA CYS A 23 -3.297 2.797 0.877 1.00 0.00 C ATOM 321 C CYS A 23 -4.470 2.560 -0.056 1.00 0.00 C ATOM 322 O CYS A 23 -5.361 3.399 -0.166 1.00 0.00 O ATOM 323 CB CYS A 23 -3.343 1.807 2.047 1.00 0.00 C ATOM 324 SG CYS A 23 -2.472 2.369 3.548 1.00 0.00 S ATOM 0 H CYS A 23 -4.313 4.419 1.691 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.355 2.646 0.350 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.385 1.610 2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.909 0.861 1.723 1.00 0.00 H new ATOM 329 N ILE A 24 -4.468 1.437 -0.740 1.00 0.00 N ATOM 330 CA ILE A 24 -5.515 1.161 -1.712 1.00 0.00 C ATOM 331 C ILE A 24 -6.634 0.297 -1.145 1.00 0.00 C ATOM 332 O ILE A 24 -7.693 0.179 -1.755 1.00 0.00 O ATOM 333 CB ILE A 24 -4.960 0.502 -2.987 1.00 0.00 C ATOM 334 CG1 ILE A 24 -3.619 -0.174 -2.709 1.00 0.00 C ATOM 335 CG2 ILE A 24 -4.840 1.519 -4.109 1.00 0.00 C ATOM 336 CD1 ILE A 24 -3.753 -1.462 -1.953 1.00 0.00 C ATOM 0 H ILE A 24 -3.764 0.705 -0.647 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.933 2.135 -1.968 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.661 -0.269 -3.307 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.113 -0.366 -3.655 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.986 0.509 -2.142 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.446 1.032 -5.001 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.823 1.937 -4.328 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.165 2.319 -3.804 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.765 -1.891 -1.788 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.231 -1.272 -0.992 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.360 -2.160 -2.529 1.00 0.00 H new ATOM 348 N LYS A 25 -6.385 -0.309 0.023 1.00 0.00 N ATOM 349 CA LYS A 25 -7.372 -1.162 0.685 1.00 0.00 C ATOM 350 C LYS A 25 -7.858 -2.280 -0.235 1.00 0.00 C ATOM 351 O LYS A 25 -8.995 -2.738 -0.123 1.00 0.00 O ATOM 352 CB LYS A 25 -8.556 -0.332 1.169 1.00 0.00 C ATOM 353 CG LYS A 25 -8.506 0.055 2.640 1.00 0.00 C ATOM 354 CD LYS A 25 -7.341 0.976 2.958 1.00 0.00 C ATOM 355 CE LYS A 25 -7.362 1.393 4.420 1.00 0.00 C ATOM 356 NZ LYS A 25 -6.253 2.322 4.758 1.00 0.00 N ATOM 0 H LYS A 25 -5.503 -0.222 0.528 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.883 -1.622 1.544 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.613 0.577 0.570 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.473 -0.892 0.986 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.439 0.546 2.915 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.429 -0.847 3.248 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.401 0.471 2.733 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.388 1.861 2.323 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.315 1.872 4.645 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.294 0.506 5.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.309 2.578 5.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.342 1.858 4.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.331 3.181 4.177 1.00 0.00 H new ATOM 370 N LYS A 26 -6.983 -2.728 -1.127 1.00 0.00 N ATOM 371 CA LYS A 26 -7.329 -3.756 -2.096 1.00 0.00 C ATOM 372 C LYS A 26 -7.286 -5.136 -1.443 1.00 0.00 C ATOM 373 O LYS A 26 -6.293 -5.854 -1.550 1.00 0.00 O ATOM 374 CB LYS A 26 -6.354 -3.698 -3.280 1.00 0.00 C ATOM 375 CG LYS A 26 -6.706 -4.627 -4.431 1.00 0.00 C ATOM 376 CD LYS A 26 -7.982 -4.196 -5.133 1.00 0.00 C ATOM 377 CE LYS A 26 -8.301 -5.107 -6.307 1.00 0.00 C ATOM 378 NZ LYS A 26 -7.214 -5.109 -7.320 1.00 0.00 N ATOM 0 H LYS A 26 -6.023 -2.392 -1.198 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.341 -3.577 -2.458 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.316 -2.675 -3.654 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.354 -3.944 -2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.885 -4.645 -5.148 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.823 -5.643 -4.055 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.811 -4.208 -4.425 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.877 -3.170 -5.484 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.461 -6.123 -5.945 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.232 -4.784 -6.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.570 -5.512 -8.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.892 -4.134 -7.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.418 -5.683 -6.974 1.00 0.00 H new ATOM 392 N GLU A 27 -8.351 -5.481 -0.739 1.00 0.00 N ATOM 393 CA GLU A 27 -8.444 -6.772 -0.076 1.00 0.00 C ATOM 394 C GLU A 27 -9.461 -7.665 -0.784 1.00 0.00 C ATOM 395 O GLU A 27 -9.035 -8.551 -1.553 1.00 0.00 O ATOM 396 CB GLU A 27 -8.791 -6.589 1.407 1.00 0.00 C ATOM 397 CG GLU A 27 -10.000 -5.709 1.666 1.00 0.00 C ATOM 398 CD GLU A 27 -10.201 -5.401 3.136 1.00 0.00 C ATOM 399 OE1 GLU A 27 -10.461 -6.344 3.913 1.00 0.00 O ATOM 400 OE2 GLU A 27 -10.108 -4.218 3.526 1.00 0.00 O ATOM 401 OXT GLU A 27 -10.679 -7.455 -0.614 1.00 0.00 O ATOM 0 H GLU A 27 -9.167 -4.882 -0.611 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.474 -7.267 -0.131 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.969 -7.569 1.849 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.929 -6.161 1.919 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.887 -4.775 1.116 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.892 -6.202 1.278 1.00 0.00 H new