USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 230 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 1 GLY N :NH3+ -137:sc= 0.00478 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0314 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.169 K(o=-0.17,f=-5!) USER MOD Single : A 14 HIS : no HD1:sc= -0.0796 X(o=-0.08,f=-0.25) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 172:sc=-0.00964 (180deg=-0.118) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.008) USER MOD Single : A 26 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00691) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.190 1.780 -1.748 1.00 0.00 N ATOM 2 CA GLY A 1 2.056 1.461 -0.627 1.00 0.00 C ATOM 3 C GLY A 1 3.510 1.783 -0.909 1.00 0.00 C ATOM 4 O GLY A 1 3.821 2.814 -1.507 1.00 0.00 O ATOM 0 H1 GLY A 1 0.326 2.242 -1.399 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.687 2.421 -2.399 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.936 0.905 -2.250 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.728 2.016 0.252 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.961 0.402 -0.388 1.00 0.00 H new ATOM 8 N TYR A 2 4.404 0.900 -0.477 1.00 0.00 N ATOM 9 CA TYR A 2 5.834 1.097 -0.682 1.00 0.00 C ATOM 10 C TYR A 2 6.291 2.427 -0.091 1.00 0.00 C ATOM 11 O TYR A 2 6.273 3.459 -0.764 1.00 0.00 O ATOM 12 CB TYR A 2 6.168 1.048 -2.174 1.00 0.00 C ATOM 13 CG TYR A 2 7.629 1.295 -2.476 1.00 0.00 C ATOM 14 CD1 TYR A 2 8.033 2.429 -3.169 1.00 0.00 C ATOM 15 CD2 TYR A 2 8.604 0.393 -2.070 1.00 0.00 C ATOM 16 CE1 TYR A 2 9.366 2.659 -3.448 1.00 0.00 C ATOM 17 CE2 TYR A 2 9.940 0.615 -2.343 1.00 0.00 C ATOM 18 CZ TYR A 2 10.316 1.749 -3.032 1.00 0.00 C ATOM 19 OH TYR A 2 11.646 1.973 -3.308 1.00 0.00 O ATOM 0 H TYR A 2 4.163 0.041 0.017 1.00 0.00 H new ATOM 0 HA TYR A 2 6.363 0.292 -0.171 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.884 0.073 -2.570 1.00 0.00 H new ATOM 0 HB3 TYR A 2 5.567 1.792 -2.697 1.00 0.00 H new ATOM 0 HD1 TYR A 2 7.292 3.143 -3.495 1.00 0.00 H new ATOM 0 HD2 TYR A 2 8.313 -0.497 -1.532 1.00 0.00 H new ATOM 0 HE1 TYR A 2 9.663 3.546 -3.988 1.00 0.00 H new ATOM 0 HE2 TYR A 2 10.686 -0.096 -2.019 1.00 0.00 H new ATOM 0 HH TYR A 2 12.184 1.238 -2.945 1.00 0.00 H new ATOM 29 N CYS A 3 6.701 2.396 1.172 1.00 0.00 N ATOM 30 CA CYS A 3 7.164 3.597 1.857 1.00 0.00 C ATOM 31 C CYS A 3 8.688 3.652 1.889 1.00 0.00 C ATOM 32 O CYS A 3 9.362 2.819 1.284 1.00 0.00 O ATOM 33 CB CYS A 3 6.611 3.641 3.283 1.00 0.00 C ATOM 34 SG CYS A 3 5.051 2.728 3.504 1.00 0.00 S ATOM 0 H CYS A 3 6.722 1.551 1.743 1.00 0.00 H new ATOM 0 HA CYS A 3 6.799 4.463 1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.358 3.233 3.964 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.454 4.681 3.569 1.00 0.00 H new ATOM 39 N ALA A 4 9.225 4.639 2.598 1.00 0.00 N ATOM 40 CA ALA A 4 10.669 4.802 2.711 1.00 0.00 C ATOM 41 C ALA A 4 11.224 3.987 3.874 1.00 0.00 C ATOM 42 O ALA A 4 11.015 4.326 5.040 1.00 0.00 O ATOM 43 CB ALA A 4 11.023 6.272 2.878 1.00 0.00 C ATOM 0 H ALA A 4 8.681 5.339 3.103 1.00 0.00 H new ATOM 0 HA ALA A 4 11.124 4.432 1.792 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.105 6.379 2.961 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.669 6.832 2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.550 6.660 3.780 1.00 0.00 H new ATOM 49 N THR A 5 11.932 2.909 3.551 1.00 0.00 N ATOM 50 CA THR A 5 12.515 2.044 4.568 1.00 0.00 C ATOM 51 C THR A 5 13.849 2.596 5.060 1.00 0.00 C ATOM 52 O THR A 5 14.384 3.550 4.496 1.00 0.00 O ATOM 53 CB THR A 5 12.729 0.615 4.036 1.00 0.00 C ATOM 54 OG1 THR A 5 13.190 0.661 2.681 1.00 0.00 O ATOM 55 CG2 THR A 5 11.440 -0.190 4.111 1.00 0.00 C ATOM 0 H THR A 5 12.115 2.614 2.592 1.00 0.00 H new ATOM 0 HA THR A 5 11.809 2.012 5.398 1.00 0.00 H new ATOM 0 HB THR A 5 13.479 0.128 4.659 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.325 -0.252 2.350 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.616 -1.196 3.730 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.107 -0.248 5.147 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.672 0.296 3.510 1.00 0.00 H new ATOM 63 N LYS A 6 14.381 1.989 6.115 1.00 0.00 N ATOM 64 CA LYS A 6 15.654 2.418 6.683 1.00 0.00 C ATOM 65 C LYS A 6 16.700 2.611 5.590 1.00 0.00 C ATOM 66 O LYS A 6 16.834 1.780 4.692 1.00 0.00 O ATOM 67 CB LYS A 6 16.152 1.392 7.704 1.00 0.00 C ATOM 68 CG LYS A 6 17.513 1.727 8.289 1.00 0.00 C ATOM 69 CD LYS A 6 17.764 0.974 9.585 1.00 0.00 C ATOM 70 CE LYS A 6 19.243 0.953 9.939 1.00 0.00 C ATOM 71 NZ LYS A 6 19.515 0.107 11.134 1.00 0.00 N ATOM 0 H LYS A 6 13.951 1.198 6.594 1.00 0.00 H new ATOM 0 HA LYS A 6 15.496 3.373 7.184 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.426 1.316 8.514 1.00 0.00 H new ATOM 0 HB3 LYS A 6 16.202 0.413 7.228 1.00 0.00 H new ATOM 0 HG2 LYS A 6 18.291 1.480 7.567 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.577 2.800 8.472 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.202 1.441 10.393 1.00 0.00 H new ATOM 0 HD3 LYS A 6 17.397 -0.048 9.490 1.00 0.00 H new ATOM 0 HE2 LYS A 6 19.814 0.577 9.090 1.00 0.00 H new ATOM 0 HE3 LYS A 6 19.586 1.970 10.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.534 0.119 11.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 18.990 0.480 11.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 19.212 -0.870 10.944 1.00 0.00 H new ATOM 85 N GLY A 7 17.441 3.712 5.673 1.00 0.00 N ATOM 86 CA GLY A 7 18.466 3.992 4.685 1.00 0.00 C ATOM 87 C GLY A 7 17.937 4.794 3.512 1.00 0.00 C ATOM 88 O GLY A 7 18.711 5.363 2.741 1.00 0.00 O ATOM 0 H GLY A 7 17.350 4.415 6.407 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.282 4.540 5.157 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.882 3.052 4.321 1.00 0.00 H new ATOM 92 N ILE A 8 16.616 4.838 3.375 1.00 0.00 N ATOM 93 CA ILE A 8 15.986 5.576 2.288 1.00 0.00 C ATOM 94 C ILE A 8 15.717 7.022 2.688 1.00 0.00 C ATOM 95 O ILE A 8 15.031 7.289 3.675 1.00 0.00 O ATOM 96 CB ILE A 8 14.661 4.920 1.857 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.867 3.427 1.594 1.00 0.00 C ATOM 98 CG2 ILE A 8 14.106 5.609 0.619 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.782 3.140 0.423 1.00 0.00 C ATOM 0 H ILE A 8 15.962 4.371 4.003 1.00 0.00 H new ATOM 0 HA ILE A 8 16.682 5.557 1.449 1.00 0.00 H new ATOM 0 HB ILE A 8 13.939 5.031 2.666 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.280 2.962 2.489 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.899 2.962 1.411 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.170 5.134 0.327 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.926 6.661 0.838 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.825 5.526 -0.196 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.882 2.062 0.295 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.361 3.575 -0.483 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.763 3.576 0.612 1.00 0.00 H new ATOM 111 N LYS A 9 16.261 7.955 1.913 1.00 0.00 N ATOM 112 CA LYS A 9 16.079 9.376 2.183 1.00 0.00 C ATOM 113 C LYS A 9 14.597 9.733 2.242 1.00 0.00 C ATOM 114 O LYS A 9 13.799 9.251 1.438 1.00 0.00 O ATOM 115 CB LYS A 9 16.773 10.214 1.107 1.00 0.00 C ATOM 116 CG LYS A 9 18.251 9.900 0.952 1.00 0.00 C ATOM 117 CD LYS A 9 19.119 10.968 1.595 1.00 0.00 C ATOM 118 CE LYS A 9 19.810 11.830 0.549 1.00 0.00 C ATOM 119 NZ LYS A 9 19.739 13.278 0.888 1.00 0.00 N ATOM 0 H LYS A 9 16.832 7.752 1.092 1.00 0.00 H new ATOM 0 HA LYS A 9 16.527 9.596 3.152 1.00 0.00 H new ATOM 0 HB2 LYS A 9 16.273 10.051 0.152 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.658 11.270 1.350 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.468 8.933 1.405 1.00 0.00 H new ATOM 0 HG3 LYS A 9 18.497 9.819 -0.107 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.505 11.598 2.239 1.00 0.00 H new ATOM 0 HD3 LYS A 9 19.868 10.496 2.231 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.854 11.528 0.462 1.00 0.00 H new ATOM 0 HE3 LYS A 9 19.347 11.662 -0.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 20.221 13.831 0.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 18.743 13.572 0.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 20.203 13.443 1.804 1.00 0.00 H new ATOM 133 N CYS A 10 14.235 10.582 3.198 1.00 0.00 N ATOM 134 CA CYS A 10 12.849 11.004 3.362 1.00 0.00 C ATOM 135 C CYS A 10 12.722 12.518 3.220 1.00 0.00 C ATOM 136 O CYS A 10 12.196 13.193 4.104 1.00 0.00 O ATOM 137 CB CYS A 10 12.317 10.563 4.727 1.00 0.00 C ATOM 138 SG CYS A 10 13.302 11.162 6.138 1.00 0.00 S ATOM 0 H CYS A 10 14.883 10.991 3.871 1.00 0.00 H new ATOM 0 HA CYS A 10 12.256 10.531 2.579 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.292 10.917 4.837 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.283 9.474 4.757 1.00 0.00 H new ATOM 143 N ASN A 11 13.207 13.044 2.100 1.00 0.00 N ATOM 144 CA ASN A 11 13.147 14.479 1.841 1.00 0.00 C ATOM 145 C ASN A 11 11.760 14.886 1.353 1.00 0.00 C ATOM 146 O ASN A 11 11.355 16.040 1.499 1.00 0.00 O ATOM 147 CB ASN A 11 14.201 14.875 0.805 1.00 0.00 C ATOM 148 CG ASN A 11 15.534 15.223 1.439 1.00 0.00 C ATOM 149 OD1 ASN A 11 15.648 15.307 2.662 1.00 0.00 O ATOM 150 ND2 ASN A 11 16.549 15.427 0.608 1.00 0.00 N ATOM 0 H ASN A 11 13.646 12.499 1.358 1.00 0.00 H new ATOM 0 HA ASN A 11 13.351 15.001 2.776 1.00 0.00 H new ATOM 0 HB2 ASN A 11 14.340 14.055 0.101 1.00 0.00 H new ATOM 0 HB3 ASN A 11 13.840 15.729 0.232 1.00 0.00 H new ATOM 0 HD21 ASN A 11 17.470 15.664 0.976 1.00 0.00 H new ATOM 0 HD22 ASN A 11 16.408 15.346 -0.399 1.00 0.00 H new ATOM 157 N ASP A 12 11.038 13.933 0.776 1.00 0.00 N ATOM 158 CA ASP A 12 9.696 14.192 0.268 1.00 0.00 C ATOM 159 C ASP A 12 8.835 12.935 0.344 1.00 0.00 C ATOM 160 O ASP A 12 7.811 12.831 -0.332 1.00 0.00 O ATOM 161 CB ASP A 12 9.761 14.693 -1.175 1.00 0.00 C ATOM 162 CG ASP A 12 10.473 13.721 -2.095 1.00 0.00 C ATOM 163 OD1 ASP A 12 11.710 13.824 -2.226 1.00 0.00 O ATOM 164 OD2 ASP A 12 9.792 12.855 -2.683 1.00 0.00 O ATOM 0 H ASP A 12 11.359 12.973 0.648 1.00 0.00 H new ATOM 0 HA ASP A 12 9.241 14.962 0.891 1.00 0.00 H new ATOM 0 HB2 ASP A 12 8.749 14.862 -1.543 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.274 15.654 -1.200 1.00 0.00 H new ATOM 169 N ILE A 13 9.257 11.984 1.171 1.00 0.00 N ATOM 170 CA ILE A 13 8.524 10.735 1.335 1.00 0.00 C ATOM 171 C ILE A 13 8.518 10.288 2.793 1.00 0.00 C ATOM 172 O ILE A 13 9.502 10.467 3.512 1.00 0.00 O ATOM 173 CB ILE A 13 9.123 9.612 0.467 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.198 8.393 0.461 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.506 9.232 0.975 1.00 0.00 C ATOM 176 CD1 ILE A 13 7.902 7.867 -0.925 1.00 0.00 C ATOM 0 H ILE A 13 10.102 12.055 1.737 1.00 0.00 H new ATOM 0 HA ILE A 13 7.500 10.925 1.012 1.00 0.00 H new ATOM 0 HB ILE A 13 9.220 9.975 -0.556 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.653 7.599 1.053 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.260 8.657 0.949 1.00 0.00 H new ATOM 0 HG21 ILE A 13 10.917 8.437 0.352 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.161 10.102 0.932 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.432 8.884 2.005 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.241 7.003 -0.853 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.418 8.646 -1.514 1.00 0.00 H new ATOM 0 HD13 ILE A 13 8.833 7.572 -1.409 1.00 0.00 H new ATOM 188 N HIS A 14 7.405 9.703 3.222 1.00 0.00 N ATOM 189 CA HIS A 14 7.272 9.227 4.595 1.00 0.00 C ATOM 190 C HIS A 14 7.614 7.743 4.691 1.00 0.00 C ATOM 191 O HIS A 14 7.524 7.009 3.706 1.00 0.00 O ATOM 192 CB HIS A 14 5.851 9.469 5.106 1.00 0.00 C ATOM 193 CG HIS A 14 5.778 9.701 6.584 1.00 0.00 C ATOM 194 ND1 HIS A 14 6.547 10.641 7.237 1.00 0.00 N ATOM 195 CD2 HIS A 14 5.019 9.110 7.536 1.00 0.00 C ATOM 196 CE1 HIS A 14 6.265 10.617 8.527 1.00 0.00 C ATOM 197 NE2 HIS A 14 5.341 9.696 8.735 1.00 0.00 N ATOM 0 H HIS A 14 6.582 9.547 2.640 1.00 0.00 H new ATOM 0 HA HIS A 14 7.973 9.784 5.216 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.430 10.332 4.590 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.230 8.610 4.850 1.00 0.00 H new ATOM 0 HD2 HIS A 14 4.295 8.324 7.381 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.714 11.244 9.283 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.933 9.459 9.639 1.00 0.00 H new ATOM 205 N CYS A 15 8.007 7.307 5.883 1.00 0.00 N ATOM 206 CA CYS A 15 8.364 5.912 6.108 1.00 0.00 C ATOM 207 C CYS A 15 7.146 5.103 6.546 1.00 0.00 C ATOM 208 O CYS A 15 6.194 5.647 7.105 1.00 0.00 O ATOM 209 CB CYS A 15 9.465 5.809 7.165 1.00 0.00 C ATOM 210 SG CYS A 15 10.644 7.198 7.149 1.00 0.00 S ATOM 0 H CYS A 15 8.086 7.901 6.709 1.00 0.00 H new ATOM 0 HA CYS A 15 8.733 5.501 5.168 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.003 5.750 8.151 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.013 4.879 7.014 1.00 0.00 H new ATOM 215 N CYS A 16 7.185 3.800 6.288 1.00 0.00 N ATOM 216 CA CYS A 16 6.086 2.915 6.655 1.00 0.00 C ATOM 217 C CYS A 16 5.911 2.864 8.170 1.00 0.00 C ATOM 218 O CYS A 16 6.852 3.112 8.923 1.00 0.00 O ATOM 219 CB CYS A 16 6.335 1.506 6.111 1.00 0.00 C ATOM 220 SG CYS A 16 5.584 1.194 4.481 1.00 0.00 S ATOM 0 H CYS A 16 7.966 3.334 5.826 1.00 0.00 H new ATOM 0 HA CYS A 16 5.171 3.311 6.215 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.410 1.340 6.041 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.945 0.779 6.824 1.00 0.00 H new ATOM 225 N SER A 17 4.699 2.540 8.609 1.00 0.00 N ATOM 226 CA SER A 17 4.398 2.459 10.034 1.00 0.00 C ATOM 227 C SER A 17 5.426 1.596 10.758 1.00 0.00 C ATOM 228 O SER A 17 5.560 0.405 10.479 1.00 0.00 O ATOM 229 CB SER A 17 2.995 1.890 10.249 1.00 0.00 C ATOM 230 OG SER A 17 2.412 2.405 11.434 1.00 0.00 O ATOM 0 H SER A 17 3.909 2.329 7.999 1.00 0.00 H new ATOM 0 HA SER A 17 4.440 3.467 10.447 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.365 2.135 9.394 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.045 0.803 10.307 1.00 0.00 H new ATOM 0 HG SER A 17 1.515 2.027 11.548 1.00 0.00 H new ATOM 236 N GLY A 18 6.151 2.206 11.690 1.00 0.00 N ATOM 237 CA GLY A 18 7.158 1.479 12.441 1.00 0.00 C ATOM 238 C GLY A 18 8.538 2.092 12.304 1.00 0.00 C ATOM 239 O GLY A 18 9.450 1.762 13.063 1.00 0.00 O ATOM 0 H GLY A 18 6.059 3.191 11.939 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.876 1.457 13.494 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.187 0.445 12.097 1.00 0.00 H new ATOM 243 N LEU A 19 8.693 2.985 11.333 1.00 0.00 N ATOM 244 CA LEU A 19 9.973 3.644 11.097 1.00 0.00 C ATOM 245 C LEU A 19 9.872 5.142 11.368 1.00 0.00 C ATOM 246 O LEU A 19 8.780 5.711 11.369 1.00 0.00 O ATOM 247 CB LEU A 19 10.435 3.405 9.658 1.00 0.00 C ATOM 248 CG LEU A 19 10.861 1.976 9.319 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.136 1.840 7.830 1.00 0.00 C ATOM 250 CD2 LEU A 19 12.088 1.579 10.128 1.00 0.00 C ATOM 0 H LEU A 19 7.949 3.269 10.696 1.00 0.00 H new ATOM 0 HA LEU A 19 10.705 3.217 11.783 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.626 3.691 8.986 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.272 4.071 9.451 1.00 0.00 H new ATOM 0 HG LEU A 19 10.045 1.303 9.580 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.438 0.816 7.608 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.233 2.082 7.270 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.935 2.524 7.544 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.377 0.559 9.874 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.910 2.257 9.899 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.857 1.636 11.192 1.00 0.00 H new ATOM 262 N LYS A 20 11.017 5.775 11.595 1.00 0.00 N ATOM 263 CA LYS A 20 11.060 7.208 11.864 1.00 0.00 C ATOM 264 C LYS A 20 11.923 7.929 10.834 1.00 0.00 C ATOM 265 O LYS A 20 13.037 7.499 10.531 1.00 0.00 O ATOM 266 CB LYS A 20 11.602 7.468 13.271 1.00 0.00 C ATOM 267 CG LYS A 20 12.885 6.715 13.578 1.00 0.00 C ATOM 268 CD LYS A 20 13.713 7.430 14.631 1.00 0.00 C ATOM 269 CE LYS A 20 14.524 6.449 15.464 1.00 0.00 C ATOM 270 NZ LYS A 20 14.192 6.545 16.913 1.00 0.00 N ATOM 0 H LYS A 20 11.929 5.318 11.598 1.00 0.00 H new ATOM 0 HA LYS A 20 10.044 7.596 11.796 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.780 8.537 13.391 1.00 0.00 H new ATOM 0 HB3 LYS A 20 10.843 7.188 14.001 1.00 0.00 H new ATOM 0 HG2 LYS A 20 12.644 5.710 13.924 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.471 6.606 12.665 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.384 8.140 14.147 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.056 8.006 15.283 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.336 5.434 15.115 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.587 6.643 15.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.662 5.774 17.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.520 7.459 17.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.162 6.469 17.039 1.00 0.00 H new ATOM 284 N CYS A 21 11.404 9.029 10.299 1.00 0.00 N ATOM 285 CA CYS A 21 12.127 9.812 9.304 1.00 0.00 C ATOM 286 C CYS A 21 13.106 10.772 9.974 1.00 0.00 C ATOM 287 O CYS A 21 12.733 11.874 10.377 1.00 0.00 O ATOM 288 CB CYS A 21 11.146 10.594 8.429 1.00 0.00 C ATOM 289 SG CYS A 21 11.930 11.870 7.392 1.00 0.00 S ATOM 0 H CYS A 21 10.484 9.399 10.538 1.00 0.00 H new ATOM 0 HA CYS A 21 12.693 9.123 8.677 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.613 9.895 7.785 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.402 11.068 9.070 1.00 0.00 H new ATOM 294 N ASP A 22 14.359 10.346 10.088 1.00 0.00 N ATOM 295 CA ASP A 22 15.393 11.168 10.707 1.00 0.00 C ATOM 296 C ASP A 22 15.540 12.498 9.976 1.00 0.00 C ATOM 297 O ASP A 22 16.098 12.557 8.880 1.00 0.00 O ATOM 298 CB ASP A 22 16.729 10.424 10.714 1.00 0.00 C ATOM 299 CG ASP A 22 17.606 10.821 11.886 1.00 0.00 C ATOM 300 OD1 ASP A 22 18.830 10.973 11.687 1.00 0.00 O ATOM 301 OD2 ASP A 22 17.069 10.979 13.002 1.00 0.00 O ATOM 0 H ASP A 22 14.684 9.436 9.760 1.00 0.00 H new ATOM 0 HA ASP A 22 15.094 11.371 11.735 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.544 9.350 10.750 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.259 10.625 9.783 1.00 0.00 H new ATOM 306 N SER A 23 15.035 13.564 10.589 1.00 0.00 N ATOM 307 CA SER A 23 15.106 14.893 9.993 1.00 0.00 C ATOM 308 C SER A 23 16.531 15.436 10.045 1.00 0.00 C ATOM 309 O SER A 23 16.852 16.434 9.399 1.00 0.00 O ATOM 310 CB SER A 23 14.157 15.851 10.717 1.00 0.00 C ATOM 311 OG SER A 23 14.468 15.931 12.097 1.00 0.00 O ATOM 0 H SER A 23 14.572 13.533 11.498 1.00 0.00 H new ATOM 0 HA SER A 23 14.804 14.813 8.949 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.223 16.842 10.268 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.128 15.513 10.592 1.00 0.00 H new ATOM 0 HG SER A 23 13.849 16.550 12.537 1.00 0.00 H new ATOM 317 N LYS A 24 17.383 14.771 10.818 1.00 0.00 N ATOM 318 CA LYS A 24 18.775 15.184 10.955 1.00 0.00 C ATOM 319 C LYS A 24 19.622 14.626 9.817 1.00 0.00 C ATOM 320 O LYS A 24 20.438 15.338 9.231 1.00 0.00 O ATOM 321 CB LYS A 24 19.337 14.717 12.300 1.00 0.00 C ATOM 322 CG LYS A 24 18.612 15.303 13.499 1.00 0.00 C ATOM 323 CD LYS A 24 19.580 15.952 14.473 1.00 0.00 C ATOM 324 CE LYS A 24 18.854 16.530 15.679 1.00 0.00 C ATOM 325 NZ LYS A 24 18.382 15.464 16.605 1.00 0.00 N ATOM 0 H LYS A 24 17.134 13.943 11.359 1.00 0.00 H new ATOM 0 HA LYS A 24 18.811 16.273 10.911 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.282 13.629 12.349 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.392 14.986 12.357 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.885 16.041 13.161 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.054 14.517 14.008 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.311 15.216 14.806 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.132 16.743 13.966 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.520 17.207 16.214 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.003 17.121 15.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.938 15.900 17.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.688 14.863 16.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.190 14.884 16.907 1.00 0.00 H new ATOM 339 N ARG A 25 19.423 13.349 9.507 1.00 0.00 N ATOM 340 CA ARG A 25 20.169 12.696 8.439 1.00 0.00 C ATOM 341 C ARG A 25 19.321 12.583 7.175 1.00 0.00 C ATOM 342 O ARG A 25 19.744 11.990 6.181 1.00 0.00 O ATOM 343 CB ARG A 25 20.628 11.306 8.883 1.00 0.00 C ATOM 344 CG ARG A 25 21.616 11.331 10.038 1.00 0.00 C ATOM 345 CD ARG A 25 23.042 11.117 9.556 1.00 0.00 C ATOM 346 NE ARG A 25 23.220 9.804 8.941 1.00 0.00 N ATOM 347 CZ ARG A 25 23.275 8.671 9.632 1.00 0.00 C ATOM 348 NH1 ARG A 25 23.166 8.690 10.953 1.00 0.00 N ATOM 349 NH2 ARG A 25 23.439 7.515 9.001 1.00 0.00 N ATOM 0 H ARG A 25 18.751 12.746 9.981 1.00 0.00 H new ATOM 0 HA ARG A 25 21.045 13.306 8.217 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.756 10.721 9.175 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.086 10.796 8.035 1.00 0.00 H new ATOM 0 HG2 ARG A 25 21.546 12.287 10.557 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.354 10.556 10.759 1.00 0.00 H new ATOM 0 HD2 ARG A 25 23.302 11.893 8.836 1.00 0.00 H new ATOM 0 HD3 ARG A 25 23.728 11.220 10.397 1.00 0.00 H new ATOM 0 HE ARG A 25 23.307 9.755 7.926 1.00 0.00 H new ATOM 0 HH11 ARG A 25 23.039 9.576 11.442 1.00 0.00 H new ATOM 0 HH12 ARG A 25 23.209 7.818 11.481 1.00 0.00 H new ATOM 0 HH21 ARG A 25 23.523 7.496 7.985 1.00 0.00 H new ATOM 0 HH22 ARG A 25 23.481 6.645 9.532 1.00 0.00 H new ATOM 363 N LYS A 26 18.123 13.155 7.219 1.00 0.00 N ATOM 364 CA LYS A 26 17.215 13.120 6.078 1.00 0.00 C ATOM 365 C LYS A 26 17.030 11.693 5.574 1.00 0.00 C ATOM 366 O LYS A 26 16.998 11.450 4.367 1.00 0.00 O ATOM 367 CB LYS A 26 17.747 14.007 4.950 1.00 0.00 C ATOM 368 CG LYS A 26 17.535 15.491 5.191 1.00 0.00 C ATOM 369 CD LYS A 26 18.329 16.335 4.208 1.00 0.00 C ATOM 370 CE LYS A 26 19.505 17.022 4.885 1.00 0.00 C ATOM 371 NZ LYS A 26 20.505 16.040 5.390 1.00 0.00 N ATOM 0 H LYS A 26 17.758 13.649 8.033 1.00 0.00 H new ATOM 0 HA LYS A 26 16.246 13.499 6.404 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.813 13.817 4.822 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.259 13.726 4.017 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.475 15.727 5.101 1.00 0.00 H new ATOM 0 HG3 LYS A 26 17.832 15.741 6.209 1.00 0.00 H new ATOM 0 HD2 LYS A 26 18.693 15.705 3.397 1.00 0.00 H new ATOM 0 HD3 LYS A 26 17.676 17.085 3.761 1.00 0.00 H new ATOM 0 HE2 LYS A 26 19.986 17.699 4.179 1.00 0.00 H new ATOM 0 HE3 LYS A 26 19.142 17.630 5.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 21.315 16.548 5.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 20.067 15.442 6.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 20.833 15.443 4.604 1.00 0.00 H new ATOM 385 N VAL A 27 16.906 10.752 6.505 1.00 0.00 N ATOM 386 CA VAL A 27 16.721 9.349 6.154 1.00 0.00 C ATOM 387 C VAL A 27 15.913 8.618 7.220 1.00 0.00 C ATOM 388 O VAL A 27 15.915 9.003 8.389 1.00 0.00 O ATOM 389 CB VAL A 27 18.073 8.634 5.969 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.784 9.147 4.727 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.943 8.813 7.204 1.00 0.00 C ATOM 0 H VAL A 27 16.930 10.936 7.508 1.00 0.00 H new ATOM 0 HA VAL A 27 16.175 9.328 5.211 1.00 0.00 H new ATOM 0 HB VAL A 27 17.885 7.569 5.836 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.737 8.630 4.614 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.164 8.962 3.850 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.962 10.218 4.826 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.894 8.302 7.056 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.124 9.875 7.371 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.435 8.391 8.071 1.00 0.00 H new ATOM 401 N CYS A 28 15.223 7.560 6.809 1.00 0.00 N ATOM 402 CA CYS A 28 14.409 6.773 7.728 1.00 0.00 C ATOM 403 C CYS A 28 15.280 5.836 8.560 1.00 0.00 C ATOM 404 O CYS A 28 16.311 5.352 8.094 1.00 0.00 O ATOM 405 CB CYS A 28 13.366 5.965 6.954 1.00 0.00 C ATOM 406 SG CYS A 28 12.222 6.980 5.964 1.00 0.00 S ATOM 0 H CYS A 28 15.211 7.227 5.845 1.00 0.00 H new ATOM 0 HA CYS A 28 13.899 7.461 8.402 1.00 0.00 H new ATOM 0 HB2 CYS A 28 13.880 5.267 6.293 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.788 5.369 7.660 1.00 0.00 H new ATOM 411 N VAL A 29 14.856 5.584 9.794 1.00 0.00 N ATOM 412 CA VAL A 29 15.596 4.704 10.692 1.00 0.00 C ATOM 413 C VAL A 29 14.659 4.001 11.667 1.00 0.00 C ATOM 414 O VAL A 29 13.533 4.444 11.892 1.00 0.00 O ATOM 415 CB VAL A 29 16.660 5.482 11.489 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.778 5.951 10.571 1.00 0.00 C ATOM 417 CG2 VAL A 29 16.027 6.658 12.216 1.00 0.00 C ATOM 0 H VAL A 29 14.004 5.976 10.195 1.00 0.00 H new ATOM 0 HA VAL A 29 16.092 3.960 10.069 1.00 0.00 H new ATOM 0 HB VAL A 29 17.091 4.814 12.234 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.520 6.499 11.152 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.250 5.088 10.102 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.367 6.603 9.801 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.793 7.196 12.774 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.567 7.329 11.491 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.266 6.293 12.905 1.00 0.00 H new ATOM 427 N LYS A 30 15.132 2.902 12.245 1.00 0.00 N ATOM 428 CA LYS A 30 14.339 2.136 13.198 1.00 0.00 C ATOM 429 C LYS A 30 14.255 2.857 14.540 1.00 0.00 C ATOM 430 O LYS A 30 15.269 3.278 15.094 1.00 0.00 O ATOM 431 CB LYS A 30 14.942 0.743 13.393 1.00 0.00 C ATOM 432 CG LYS A 30 13.954 -0.278 13.931 1.00 0.00 C ATOM 433 CD LYS A 30 14.203 -1.657 13.344 1.00 0.00 C ATOM 434 CE LYS A 30 12.899 -2.358 12.995 1.00 0.00 C ATOM 435 NZ LYS A 30 13.135 -3.700 12.395 1.00 0.00 N ATOM 0 H LYS A 30 16.062 2.522 12.069 1.00 0.00 H new ATOM 0 HA LYS A 30 13.331 2.036 12.795 1.00 0.00 H new ATOM 0 HB2 LYS A 30 15.334 0.389 12.439 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.787 0.815 14.078 1.00 0.00 H new ATOM 0 HG2 LYS A 30 14.032 -0.324 15.017 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.938 0.040 13.698 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.820 -1.567 12.450 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.763 -2.262 14.058 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.291 -2.464 13.894 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.331 -1.743 12.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.222 -4.146 12.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.693 -3.597 11.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.655 -4.296 13.071 1.00 0.00 H new ATOM 449 N GLY A 31 13.038 2.995 15.058 1.00 0.00 N ATOM 450 CA GLY A 31 12.845 3.665 16.331 1.00 0.00 C ATOM 451 C GLY A 31 11.935 2.889 17.262 1.00 0.00 C ATOM 452 O GLY A 31 11.202 3.477 18.057 1.00 0.00 O ATOM 0 H GLY A 31 12.183 2.655 14.619 1.00 0.00 H new ATOM 0 HA2 GLY A 31 13.812 3.811 16.812 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.423 4.655 16.157 1.00 0.00 H new TER 456 GLY A 31