USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 250 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 5 GLN : amide:sc= 0.541 K(o=0.54,f=-0.014) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0122 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0258 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.817 K(o=0.82,f=-1) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 19 TYR OH : rot -173:sc= 0.0782 USER MOD Single : B 105 HIS : no HE2:sc= 0.65 K(o=0.65,f=-2.1!) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HE2:sc= 0.154 K(o=0.15,f=-1.7) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 14.602 21.951 7.369 1.00 0.00 N ATOM 11 CA ILE A 2 15.566 21.004 6.766 1.00 0.00 C ATOM 12 C ILE A 2 16.745 21.728 6.093 1.00 0.00 C ATOM 13 O ILE A 2 17.897 21.373 6.331 1.00 0.00 O ATOM 14 CB ILE A 2 14.858 20.029 5.784 1.00 0.00 C ATOM 15 CG1 ILE A 2 15.883 19.039 5.185 1.00 0.00 C ATOM 16 CG2 ILE A 2 14.047 20.714 4.669 1.00 0.00 C ATOM 17 CD1 ILE A 2 15.290 17.971 4.260 1.00 0.00 C ATOM 0 HA ILE A 2 15.984 20.410 7.579 1.00 0.00 H new ATOM 0 HB ILE A 2 14.121 19.492 6.381 1.00 0.00 H new ATOM 0 HG12 ILE A 2 16.630 19.605 4.629 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.404 18.541 6.002 1.00 0.00 H new ATOM 0 HG21 ILE A 2 13.589 19.956 4.034 1.00 0.00 H new ATOM 0 HG22 ILE A 2 13.268 21.333 5.114 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.709 21.339 4.069 1.00 0.00 H new ATOM 0 HD11 ILE A 2 16.087 17.326 3.891 1.00 0.00 H new ATOM 0 HD12 ILE A 2 14.566 17.373 4.813 1.00 0.00 H new ATOM 0 HD13 ILE A 2 14.795 18.454 3.418 1.00 0.00 H new ATOM 29 N VAL A 3 16.482 22.753 5.276 1.00 0.00 N ATOM 30 CA VAL A 3 17.507 23.441 4.471 1.00 0.00 C ATOM 31 C VAL A 3 18.510 24.163 5.365 1.00 0.00 C ATOM 32 O VAL A 3 19.714 24.003 5.195 1.00 0.00 O ATOM 33 CB VAL A 3 16.854 24.414 3.465 1.00 0.00 C ATOM 34 CG1 VAL A 3 17.895 25.082 2.556 1.00 0.00 C ATOM 35 CG2 VAL A 3 15.849 23.692 2.556 1.00 0.00 C ATOM 0 H VAL A 3 15.544 23.135 5.151 1.00 0.00 H new ATOM 0 HA VAL A 3 18.052 22.688 3.902 1.00 0.00 H new ATOM 0 HB VAL A 3 16.348 25.168 4.069 1.00 0.00 H new ATOM 0 HG11 VAL A 3 17.393 25.758 1.864 1.00 0.00 H new ATOM 0 HG12 VAL A 3 18.602 25.645 3.165 1.00 0.00 H new ATOM 0 HG13 VAL A 3 18.430 24.318 1.993 1.00 0.00 H new ATOM 0 HG21 VAL A 3 15.409 24.407 1.861 1.00 0.00 H new ATOM 0 HG22 VAL A 3 16.362 22.910 1.996 1.00 0.00 H new ATOM 0 HG23 VAL A 3 15.062 23.246 3.165 1.00 0.00 H new ATOM 45 N GLU A 4 18.038 24.869 6.391 1.00 0.00 N ATOM 46 CA GLU A 4 18.870 25.610 7.356 1.00 0.00 C ATOM 47 C GLU A 4 19.881 24.715 8.096 1.00 0.00 C ATOM 48 O GLU A 4 20.885 25.202 8.619 1.00 0.00 O ATOM 49 CB GLU A 4 18.008 26.326 8.424 1.00 0.00 C ATOM 50 CG GLU A 4 16.512 26.516 8.137 1.00 0.00 C ATOM 51 CD GLU A 4 15.748 25.187 8.225 1.00 0.00 C ATOM 52 OE1 GLU A 4 15.705 24.569 9.316 1.00 0.00 O ATOM 53 OE2 GLU A 4 15.246 24.723 7.178 1.00 0.00 O ATOM 0 H GLU A 4 17.040 24.948 6.585 1.00 0.00 H new ATOM 0 HA GLU A 4 19.414 26.337 6.753 1.00 0.00 H new ATOM 0 HB2 GLU A 4 18.101 25.768 9.356 1.00 0.00 H new ATOM 0 HB3 GLU A 4 18.442 27.311 8.597 1.00 0.00 H new ATOM 0 HG2 GLU A 4 16.091 27.226 8.849 1.00 0.00 H new ATOM 0 HG3 GLU A 4 16.383 26.946 7.144 1.00 0.00 H new ATOM 60 N GLN A 5 19.611 23.408 8.154 1.00 0.00 N ATOM 61 CA GLN A 5 20.381 22.417 8.908 1.00 0.00 C ATOM 62 C GLN A 5 21.552 21.825 8.107 1.00 0.00 C ATOM 63 O GLN A 5 22.511 21.338 8.706 1.00 0.00 O ATOM 64 CB GLN A 5 19.432 21.296 9.361 1.00 0.00 C ATOM 65 CG GLN A 5 18.150 21.790 10.056 1.00 0.00 C ATOM 66 CD GLN A 5 18.407 22.675 11.278 1.00 0.00 C ATOM 67 OE1 GLN A 5 19.272 22.404 12.100 1.00 0.00 O ATOM 68 NE2 GLN A 5 17.665 23.752 11.448 1.00 0.00 N ATOM 0 H GLN A 5 18.820 22.996 7.658 1.00 0.00 H new ATOM 0 HA GLN A 5 20.823 22.923 9.766 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.153 20.700 8.492 1.00 0.00 H new ATOM 0 HB3 GLN A 5 19.969 20.635 10.042 1.00 0.00 H new ATOM 0 HG2 GLN A 5 17.550 22.347 9.336 1.00 0.00 H new ATOM 0 HG3 GLN A 5 17.559 20.927 10.363 1.00 0.00 H new ATOM 0 HE21 GLN A 5 16.942 23.986 10.768 1.00 0.00 H new ATOM 0 HE22 GLN A 5 17.814 24.351 12.260 1.00 0.00 H new ATOM 77 N CYS A 6 21.476 21.880 6.770 1.00 0.00 N ATOM 78 CA CYS A 6 22.448 21.279 5.846 1.00 0.00 C ATOM 79 C CYS A 6 22.973 22.210 4.725 1.00 0.00 C ATOM 80 O CYS A 6 23.920 21.823 4.040 1.00 0.00 O ATOM 81 CB CYS A 6 21.824 20.004 5.254 1.00 0.00 C ATOM 82 SG CYS A 6 22.194 18.473 6.152 1.00 0.00 S ATOM 0 H CYS A 6 20.715 22.358 6.288 1.00 0.00 H new ATOM 0 HA CYS A 6 23.339 21.057 6.433 1.00 0.00 H new ATOM 0 HB2 CYS A 6 20.742 20.132 5.217 1.00 0.00 H new ATOM 0 HB3 CYS A 6 22.167 19.895 4.225 1.00 0.00 H new ATOM 87 N CYS A 7 22.397 23.403 4.518 1.00 0.00 N ATOM 88 CA CYS A 7 22.756 24.340 3.434 1.00 0.00 C ATOM 89 C CYS A 7 23.796 25.397 3.846 1.00 0.00 C ATOM 90 O CYS A 7 24.681 25.736 3.058 1.00 0.00 O ATOM 91 CB CYS A 7 21.469 25.003 2.929 1.00 0.00 C ATOM 92 SG CYS A 7 21.638 26.229 1.602 1.00 0.00 S ATOM 0 H CYS A 7 21.648 23.756 5.114 1.00 0.00 H new ATOM 0 HA CYS A 7 23.236 23.768 2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.798 24.218 2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.982 25.486 3.776 1.00 0.00 H new ATOM 97 N THR A 8 23.716 25.903 5.082 1.00 0.00 N ATOM 98 CA THR A 8 24.719 26.794 5.692 1.00 0.00 C ATOM 99 C THR A 8 25.632 25.985 6.614 1.00 0.00 C ATOM 100 O THR A 8 26.834 25.872 6.351 1.00 0.00 O ATOM 101 CB THR A 8 24.059 27.970 6.430 1.00 0.00 C ATOM 102 OG1 THR A 8 23.040 27.506 7.292 1.00 0.00 O ATOM 103 CG2 THR A 8 23.420 28.952 5.450 1.00 0.00 C ATOM 0 H THR A 8 22.933 25.701 5.704 1.00 0.00 H new ATOM 0 HA THR A 8 25.326 27.231 4.899 1.00 0.00 H new ATOM 0 HB THR A 8 24.845 28.469 6.997 1.00 0.00 H new ATOM 0 HG1 THR A 8 22.632 28.267 7.755 1.00 0.00 H new ATOM 0 HG21 THR A 8 22.962 29.772 6.003 1.00 0.00 H new ATOM 0 HG22 THR A 8 24.184 29.348 4.781 1.00 0.00 H new ATOM 0 HG23 THR A 8 22.657 28.438 4.865 1.00 0.00 H new ATOM 111 N SER A 9 25.058 25.342 7.634 1.00 0.00 N ATOM 112 CA SER A 9 25.728 24.335 8.469 1.00 0.00 C ATOM 113 C SER A 9 26.047 23.069 7.654 1.00 0.00 C ATOM 114 O SER A 9 25.350 22.746 6.689 1.00 0.00 O ATOM 115 CB SER A 9 24.854 23.971 9.676 1.00 0.00 C ATOM 116 OG SER A 9 24.700 25.091 10.530 1.00 0.00 O ATOM 0 H SER A 9 24.091 25.510 7.911 1.00 0.00 H new ATOM 0 HA SER A 9 26.665 24.764 8.825 1.00 0.00 H new ATOM 0 HB2 SER A 9 23.877 23.628 9.335 1.00 0.00 H new ATOM 0 HB3 SER A 9 25.307 23.146 10.226 1.00 0.00 H new ATOM 0 HG SER A 9 24.139 24.845 11.295 1.00 0.00 H new ATOM 122 N ILE A 10 27.101 22.350 8.040 1.00 0.00 N ATOM 123 CA ILE A 10 27.588 21.158 7.318 1.00 0.00 C ATOM 124 C ILE A 10 26.621 19.964 7.407 1.00 0.00 C ATOM 125 O ILE A 10 25.808 19.876 8.329 1.00 0.00 O ATOM 126 CB ILE A 10 29.026 20.793 7.751 1.00 0.00 C ATOM 127 CG1 ILE A 10 29.128 20.428 9.250 1.00 0.00 C ATOM 128 CG2 ILE A 10 29.970 21.950 7.368 1.00 0.00 C ATOM 129 CD1 ILE A 10 30.501 19.881 9.665 1.00 0.00 C ATOM 0 H ILE A 10 27.651 22.575 8.869 1.00 0.00 H new ATOM 0 HA ILE A 10 27.623 21.420 6.260 1.00 0.00 H new ATOM 0 HB ILE A 10 29.329 19.890 7.221 1.00 0.00 H new ATOM 0 HG12 ILE A 10 28.906 21.313 9.845 1.00 0.00 H new ATOM 0 HG13 ILE A 10 28.366 19.686 9.486 1.00 0.00 H new ATOM 0 HG21 ILE A 10 30.988 21.704 7.669 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.938 22.104 6.289 1.00 0.00 H new ATOM 0 HG23 ILE A 10 29.653 22.861 7.875 1.00 0.00 H new ATOM 0 HD11 ILE A 10 30.493 19.648 10.730 1.00 0.00 H new ATOM 0 HD12 ILE A 10 30.719 18.976 9.097 1.00 0.00 H new ATOM 0 HD13 ILE A 10 31.267 20.629 9.463 1.00 0.00 H new ATOM 141 N CYS A 11 26.700 19.053 6.434 1.00 0.00 N ATOM 142 CA CYS A 11 25.736 17.970 6.216 1.00 0.00 C ATOM 143 C CYS A 11 26.375 16.564 6.165 1.00 0.00 C ATOM 144 O CYS A 11 27.507 16.384 5.710 1.00 0.00 O ATOM 145 CB CYS A 11 24.953 18.277 4.933 1.00 0.00 C ATOM 146 SG CYS A 11 23.342 17.453 4.812 1.00 0.00 S ATOM 0 H CYS A 11 27.461 19.048 5.754 1.00 0.00 H new ATOM 0 HA CYS A 11 25.067 17.936 7.076 1.00 0.00 H new ATOM 0 HB2 CYS A 11 24.801 19.354 4.866 1.00 0.00 H new ATOM 0 HB3 CYS A 11 25.560 17.987 4.075 1.00 0.00 H new ATOM 151 N SER A 12 25.609 15.554 6.580 1.00 0.00 N ATOM 152 CA SER A 12 26.013 14.146 6.703 1.00 0.00 C ATOM 153 C SER A 12 24.842 13.206 6.422 1.00 0.00 C ATOM 154 O SER A 12 23.684 13.564 6.644 1.00 0.00 O ATOM 155 CB SER A 12 26.540 13.902 8.127 1.00 0.00 C ATOM 156 OG SER A 12 26.863 12.535 8.318 1.00 0.00 O ATOM 0 H SER A 12 24.638 15.700 6.855 1.00 0.00 H new ATOM 0 HA SER A 12 26.792 13.941 5.969 1.00 0.00 H new ATOM 0 HB2 SER A 12 27.423 14.517 8.303 1.00 0.00 H new ATOM 0 HB3 SER A 12 25.788 14.208 8.855 1.00 0.00 H new ATOM 0 HG SER A 12 27.198 12.402 9.229 1.00 0.00 H new ATOM 162 N LEU A 13 25.130 11.968 6.018 1.00 0.00 N ATOM 163 CA LEU A 13 24.140 10.889 5.925 1.00 0.00 C ATOM 164 C LEU A 13 23.400 10.658 7.257 1.00 0.00 C ATOM 165 O LEU A 13 22.203 10.381 7.249 1.00 0.00 O ATOM 166 CB LEU A 13 24.804 9.599 5.403 1.00 0.00 C ATOM 167 CG LEU A 13 26.081 9.156 6.159 1.00 0.00 C ATOM 168 CD1 LEU A 13 26.077 7.648 6.401 1.00 0.00 C ATOM 169 CD2 LEU A 13 27.344 9.502 5.367 1.00 0.00 C ATOM 0 H LEU A 13 26.069 11.681 5.742 1.00 0.00 H new ATOM 0 HA LEU A 13 23.379 11.195 5.208 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.075 8.790 5.451 1.00 0.00 H new ATOM 0 HB3 LEU A 13 25.055 9.740 4.352 1.00 0.00 H new ATOM 0 HG LEU A 13 26.083 9.689 7.110 1.00 0.00 H new ATOM 0 HD11 LEU A 13 26.984 7.363 6.933 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.206 7.378 6.998 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.038 7.126 5.445 1.00 0.00 H new ATOM 0 HD21 LEU A 13 28.223 9.178 5.924 1.00 0.00 H new ATOM 0 HD22 LEU A 13 27.319 8.995 4.402 1.00 0.00 H new ATOM 0 HD23 LEU A 13 27.391 10.580 5.209 1.00 0.00 H new ATOM 181 N TYR A 14 24.064 10.872 8.400 1.00 0.00 N ATOM 182 CA TYR A 14 23.457 10.806 9.737 1.00 0.00 C ATOM 183 C TYR A 14 22.396 11.901 9.977 1.00 0.00 C ATOM 184 O TYR A 14 21.424 11.684 10.702 1.00 0.00 O ATOM 185 CB TYR A 14 24.592 10.905 10.765 1.00 0.00 C ATOM 186 CG TYR A 14 24.145 10.810 12.210 1.00 0.00 C ATOM 187 CD1 TYR A 14 23.796 9.559 12.762 1.00 0.00 C ATOM 188 CD2 TYR A 14 24.077 11.971 13.008 1.00 0.00 C ATOM 189 CE1 TYR A 14 23.376 9.469 14.102 1.00 0.00 C ATOM 190 CE2 TYR A 14 23.658 11.886 14.349 1.00 0.00 C ATOM 191 CZ TYR A 14 23.304 10.632 14.900 1.00 0.00 C ATOM 192 OH TYR A 14 22.900 10.536 16.197 1.00 0.00 O ATOM 0 H TYR A 14 25.058 11.100 8.423 1.00 0.00 H new ATOM 0 HA TYR A 14 22.921 9.862 9.834 1.00 0.00 H new ATOM 0 HB2 TYR A 14 25.313 10.111 10.568 1.00 0.00 H new ATOM 0 HB3 TYR A 14 25.113 11.851 10.621 1.00 0.00 H new ATOM 0 HD1 TYR A 14 23.851 8.668 12.154 1.00 0.00 H new ATOM 0 HD2 TYR A 14 24.347 12.929 12.589 1.00 0.00 H new ATOM 0 HE1 TYR A 14 23.109 8.510 14.520 1.00 0.00 H new ATOM 0 HE2 TYR A 14 23.607 12.777 14.957 1.00 0.00 H new ATOM 0 HH TYR A 14 22.906 11.426 16.608 1.00 0.00 H new ATOM 202 N GLN A 15 22.543 13.064 9.330 1.00 0.00 N ATOM 203 CA GLN A 15 21.574 14.166 9.364 1.00 0.00 C ATOM 204 C GLN A 15 20.449 13.931 8.345 1.00 0.00 C ATOM 205 O GLN A 15 19.272 14.055 8.681 1.00 0.00 O ATOM 206 CB GLN A 15 22.290 15.497 9.088 1.00 0.00 C ATOM 207 CG GLN A 15 23.252 15.915 10.210 1.00 0.00 C ATOM 208 CD GLN A 15 24.219 17.005 9.746 1.00 0.00 C ATOM 209 OE1 GLN A 15 25.397 16.761 9.524 1.00 0.00 O ATOM 210 NE2 GLN A 15 23.773 18.224 9.547 1.00 0.00 N ATOM 0 H GLN A 15 23.359 13.269 8.754 1.00 0.00 H new ATOM 0 HA GLN A 15 21.123 14.209 10.356 1.00 0.00 H new ATOM 0 HB2 GLN A 15 22.846 15.415 8.154 1.00 0.00 H new ATOM 0 HB3 GLN A 15 21.545 16.280 8.948 1.00 0.00 H new ATOM 0 HG2 GLN A 15 22.680 16.275 11.065 1.00 0.00 H new ATOM 0 HG3 GLN A 15 23.817 15.046 10.548 1.00 0.00 H new ATOM 0 HE21 GLN A 15 22.794 18.444 9.727 1.00 0.00 H new ATOM 0 HE22 GLN A 15 24.406 18.950 9.212 1.00 0.00 H new ATOM 219 N LEU A 16 20.806 13.520 7.121 1.00 0.00 N ATOM 220 CA LEU A 16 19.874 13.271 6.019 1.00 0.00 C ATOM 221 C LEU A 16 18.851 12.171 6.341 1.00 0.00 C ATOM 222 O LEU A 16 17.671 12.313 6.015 1.00 0.00 O ATOM 223 CB LEU A 16 20.685 12.916 4.765 1.00 0.00 C ATOM 224 CG LEU A 16 21.484 14.093 4.173 1.00 0.00 C ATOM 225 CD1 LEU A 16 22.497 13.570 3.154 1.00 0.00 C ATOM 226 CD2 LEU A 16 20.578 15.090 3.454 1.00 0.00 C ATOM 0 H LEU A 16 21.778 13.348 6.866 1.00 0.00 H new ATOM 0 HA LEU A 16 19.292 14.177 5.850 1.00 0.00 H new ATOM 0 HB2 LEU A 16 21.376 12.109 5.010 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.006 12.534 4.003 1.00 0.00 H new ATOM 0 HG LEU A 16 21.980 14.593 5.005 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.059 14.406 2.738 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.183 12.879 3.644 1.00 0.00 H new ATOM 0 HD13 LEU A 16 21.972 13.051 2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.180 15.904 3.051 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.057 14.587 2.639 1.00 0.00 H new ATOM 0 HD23 LEU A 16 19.849 15.492 4.157 1.00 0.00 H new ATOM 238 N GLU A 17 19.270 11.105 7.032 1.00 0.00 N ATOM 239 CA GLU A 17 18.386 9.994 7.416 1.00 0.00 C ATOM 240 C GLU A 17 17.280 10.415 8.407 1.00 0.00 C ATOM 241 O GLU A 17 16.201 9.822 8.425 1.00 0.00 O ATOM 242 CB GLU A 17 19.232 8.840 7.980 1.00 0.00 C ATOM 243 CG GLU A 17 18.555 7.483 7.777 1.00 0.00 C ATOM 244 CD GLU A 17 19.349 6.354 8.465 1.00 0.00 C ATOM 245 OE1 GLU A 17 19.122 6.092 9.672 1.00 0.00 O ATOM 246 OE2 GLU A 17 20.200 5.712 7.803 1.00 0.00 O ATOM 0 H GLU A 17 20.234 10.986 7.343 1.00 0.00 H new ATOM 0 HA GLU A 17 17.865 9.661 6.519 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.208 8.835 7.495 1.00 0.00 H new ATOM 0 HB3 GLU A 17 19.406 9.003 9.044 1.00 0.00 H new ATOM 0 HG2 GLU A 17 17.542 7.515 8.179 1.00 0.00 H new ATOM 0 HG3 GLU A 17 18.469 7.273 6.711 1.00 0.00 H new ATOM 253 N ASN A 18 17.508 11.468 9.205 1.00 0.00 N ATOM 254 CA ASN A 18 16.525 11.984 10.166 1.00 0.00 C ATOM 255 C ASN A 18 15.339 12.687 9.468 1.00 0.00 C ATOM 256 O ASN A 18 14.204 12.621 9.945 1.00 0.00 O ATOM 257 CB ASN A 18 17.255 12.930 11.140 1.00 0.00 C ATOM 258 CG ASN A 18 16.409 13.327 12.342 1.00 0.00 C ATOM 259 OD1 ASN A 18 15.619 12.556 12.871 1.00 0.00 O ATOM 260 ND2 ASN A 18 16.568 14.534 12.837 1.00 0.00 N ATOM 0 H ASN A 18 18.385 11.988 9.201 1.00 0.00 H new ATOM 0 HA ASN A 18 16.089 11.151 10.717 1.00 0.00 H new ATOM 0 HB2 ASN A 18 18.167 12.446 11.490 1.00 0.00 H new ATOM 0 HB3 ASN A 18 17.557 13.830 10.604 1.00 0.00 H new ATOM 0 HD21 ASN A 18 16.035 14.823 13.657 1.00 0.00 H new ATOM 0 HD22 ASN A 18 17.225 15.182 12.401 1.00 0.00 H new ATOM 267 N TYR A 19 15.574 13.327 8.318 1.00 0.00 N ATOM 268 CA TYR A 19 14.542 14.045 7.556 1.00 0.00 C ATOM 269 C TYR A 19 13.553 13.096 6.857 1.00 0.00 C ATOM 270 O TYR A 19 12.436 13.492 6.520 1.00 0.00 O ATOM 271 CB TYR A 19 15.208 14.993 6.544 1.00 0.00 C ATOM 272 CG TYR A 19 16.345 15.849 7.089 1.00 0.00 C ATOM 273 CD1 TYR A 19 16.241 16.474 8.349 1.00 0.00 C ATOM 274 CD2 TYR A 19 17.519 16.012 6.325 1.00 0.00 C ATOM 275 CE1 TYR A 19 17.322 17.216 8.864 1.00 0.00 C ATOM 276 CE2 TYR A 19 18.602 16.754 6.838 1.00 0.00 C ATOM 277 CZ TYR A 19 18.513 17.342 8.118 1.00 0.00 C ATOM 278 OH TYR A 19 19.574 18.024 8.628 1.00 0.00 O ATOM 0 H TYR A 19 16.496 13.363 7.883 1.00 0.00 H new ATOM 0 HA TYR A 19 13.955 14.629 8.265 1.00 0.00 H new ATOM 0 HB2 TYR A 19 15.591 14.398 5.715 1.00 0.00 H new ATOM 0 HB3 TYR A 19 14.444 15.654 6.136 1.00 0.00 H new ATOM 0 HD1 TYR A 19 15.329 16.383 8.921 1.00 0.00 H new ATOM 0 HD2 TYR A 19 17.589 15.567 5.343 1.00 0.00 H new ATOM 0 HE1 TYR A 19 17.239 17.689 9.831 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.501 16.873 6.251 1.00 0.00 H new ATOM 0 HH TYR A 19 20.267 18.112 7.941 1.00 0.00 H new ATOM 288 N CYS A 20 13.924 11.822 6.691 1.00 0.00 N ATOM 289 CA CYS A 20 13.102 10.793 6.049 1.00 0.00 C ATOM 290 C CYS A 20 11.848 10.393 6.850 1.00 0.00 C ATOM 291 O CYS A 20 10.992 9.682 6.321 1.00 0.00 O ATOM 292 CB CYS A 20 13.993 9.587 5.739 1.00 0.00 C ATOM 293 SG CYS A 20 15.446 10.023 4.753 1.00 0.00 S ATOM 0 H CYS A 20 14.827 11.470 7.008 1.00 0.00 H new ATOM 0 HA CYS A 20 12.700 11.214 5.127 1.00 0.00 H new ATOM 0 HB2 CYS A 20 14.318 9.131 6.674 1.00 0.00 H new ATOM 0 HB3 CYS A 20 13.409 8.837 5.205 1.00 0.00 H new ATOM 390 N HIS B 105 28.316 21.276 2.528 1.00 0.00 N ATOM 391 CA HIS B 105 26.918 21.698 2.642 1.00 0.00 C ATOM 392 C HIS B 105 26.176 21.707 1.297 1.00 0.00 C ATOM 393 O HIS B 105 26.784 21.811 0.227 1.00 0.00 O ATOM 394 CB HIS B 105 26.836 23.027 3.409 1.00 0.00 C ATOM 395 CG HIS B 105 27.762 24.156 3.008 1.00 0.00 C ATOM 396 ND1 HIS B 105 28.159 25.175 3.845 1.00 0.00 N ATOM 397 CD2 HIS B 105 28.333 24.403 1.786 1.00 0.00 C ATOM 398 CE1 HIS B 105 28.956 26.008 3.157 1.00 0.00 C ATOM 399 NE2 HIS B 105 29.098 25.574 1.893 1.00 0.00 N ATOM 0 HA HIS B 105 26.381 20.950 3.225 1.00 0.00 H new ATOM 0 HB2 HIS B 105 25.813 23.394 3.327 1.00 0.00 H new ATOM 0 HB3 HIS B 105 27.014 22.812 4.463 1.00 0.00 H new ATOM 0 HD1 HIS B 105 27.892 25.279 4.824 1.00 0.00 H new ATOM 0 HD2 HIS B 105 28.215 23.801 0.897 1.00 0.00 H new ATOM 0 HE1 HIS B 105 29.416 26.898 3.561 1.00 0.00 H new ATOM 407 N LEU B 106 24.851 21.547 1.370 1.00 0.00 N ATOM 408 CA LEU B 106 23.971 21.249 0.246 1.00 0.00 C ATOM 409 C LEU B 106 22.557 21.834 0.442 1.00 0.00 C ATOM 410 O LEU B 106 22.030 21.831 1.552 1.00 0.00 O ATOM 411 CB LEU B 106 23.948 19.713 0.165 1.00 0.00 C ATOM 412 CG LEU B 106 23.347 19.154 -1.121 1.00 0.00 C ATOM 413 CD1 LEU B 106 24.151 19.567 -2.357 1.00 0.00 C ATOM 414 CD2 LEU B 106 23.345 17.630 -1.037 1.00 0.00 C ATOM 0 H LEU B 106 24.346 21.626 2.253 1.00 0.00 H new ATOM 0 HA LEU B 106 24.330 21.703 -0.678 1.00 0.00 H new ATOM 0 HB2 LEU B 106 24.968 19.342 0.265 1.00 0.00 H new ATOM 0 HB3 LEU B 106 23.383 19.326 1.013 1.00 0.00 H new ATOM 0 HG LEU B 106 22.337 19.553 -1.221 1.00 0.00 H new ATOM 0 HD11 LEU B 106 23.687 19.147 -3.250 1.00 0.00 H new ATOM 0 HD12 LEU B 106 24.167 20.654 -2.434 1.00 0.00 H new ATOM 0 HD13 LEU B 106 25.171 19.194 -2.269 1.00 0.00 H new ATOM 0 HD21 LEU B 106 22.918 17.216 -1.950 1.00 0.00 H new ATOM 0 HD22 LEU B 106 24.367 17.271 -0.919 1.00 0.00 H new ATOM 0 HD23 LEU B 106 22.748 17.314 -0.181 1.00 0.00 H new ATOM 426 N CYS B 107 21.930 22.309 -0.638 1.00 0.00 N ATOM 427 CA CYS B 107 20.703 23.118 -0.588 1.00 0.00 C ATOM 428 C CYS B 107 19.589 22.636 -1.545 1.00 0.00 C ATOM 429 O CYS B 107 19.846 21.924 -2.520 1.00 0.00 O ATOM 430 CB CYS B 107 21.096 24.569 -0.919 1.00 0.00 C ATOM 431 SG CYS B 107 22.490 25.261 0.023 1.00 0.00 S ATOM 0 H CYS B 107 22.264 22.141 -1.587 1.00 0.00 H new ATOM 0 HA CYS B 107 20.278 23.025 0.412 1.00 0.00 H new ATOM 0 HB2 CYS B 107 21.339 24.624 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS B 107 20.225 25.205 -0.758 1.00 0.00 H new ATOM 436 N GLY B 108 18.353 23.077 -1.283 1.00 0.00 N ATOM 437 CA GLY B 108 17.189 22.945 -2.178 1.00 0.00 C ATOM 438 C GLY B 108 16.878 21.522 -2.653 1.00 0.00 C ATOM 439 O GLY B 108 16.987 20.552 -1.901 1.00 0.00 O ATOM 0 H GLY B 108 18.124 23.554 -0.411 1.00 0.00 H new ATOM 0 HA2 GLY B 108 16.312 23.337 -1.664 1.00 0.00 H new ATOM 0 HA3 GLY B 108 17.353 23.573 -3.053 1.00 0.00 H new ATOM 443 N SER B 109 16.497 21.390 -3.928 1.00 0.00 N ATOM 444 CA SER B 109 16.150 20.107 -4.563 1.00 0.00 C ATOM 445 C SER B 109 17.280 19.075 -4.506 1.00 0.00 C ATOM 446 O SER B 109 17.012 17.877 -4.427 1.00 0.00 O ATOM 447 CB SER B 109 15.781 20.334 -6.035 1.00 0.00 C ATOM 448 OG SER B 109 14.737 21.290 -6.156 1.00 0.00 O ATOM 0 H SER B 109 16.419 22.185 -4.562 1.00 0.00 H new ATOM 0 HA SER B 109 15.307 19.710 -3.998 1.00 0.00 H new ATOM 0 HB2 SER B 109 16.658 20.676 -6.585 1.00 0.00 H new ATOM 0 HB3 SER B 109 15.470 19.391 -6.485 1.00 0.00 H new ATOM 0 HG SER B 109 14.520 21.419 -7.103 1.00 0.00 H new ATOM 454 N HIS B 110 18.545 19.507 -4.485 1.00 0.00 N ATOM 455 CA HIS B 110 19.696 18.613 -4.360 1.00 0.00 C ATOM 456 C HIS B 110 19.858 18.042 -2.938 1.00 0.00 C ATOM 457 O HIS B 110 20.324 16.914 -2.776 1.00 0.00 O ATOM 458 CB HIS B 110 20.948 19.369 -4.815 1.00 0.00 C ATOM 459 CG HIS B 110 22.050 18.465 -5.304 1.00 0.00 C ATOM 460 ND1 HIS B 110 22.386 17.221 -4.819 1.00 0.00 N ATOM 461 CD2 HIS B 110 22.887 18.733 -6.351 1.00 0.00 C ATOM 462 CE1 HIS B 110 23.415 16.754 -5.545 1.00 0.00 C ATOM 463 NE2 HIS B 110 23.758 17.642 -6.498 1.00 0.00 N ATOM 0 H HIS B 110 18.798 20.493 -4.555 1.00 0.00 H new ATOM 0 HA HIS B 110 19.536 17.745 -4.999 1.00 0.00 H new ATOM 0 HB2 HIS B 110 20.676 20.061 -5.612 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.322 19.969 -3.986 1.00 0.00 H new ATOM 0 HD1 HIS B 110 21.932 16.738 -4.043 1.00 0.00 H new ATOM 0 HD2 HIS B 110 22.879 19.626 -6.958 1.00 0.00 H new ATOM 0 HE1 HIS B 110 23.899 15.801 -5.387 1.00 0.00 H new ATOM 471 N LEU B 111 19.418 18.772 -1.908 1.00 0.00 N ATOM 472 CA LEU B 111 19.332 18.268 -0.533 1.00 0.00 C ATOM 473 C LEU B 111 18.196 17.236 -0.384 1.00 0.00 C ATOM 474 O LEU B 111 18.360 16.230 0.310 1.00 0.00 O ATOM 475 CB LEU B 111 19.168 19.466 0.422 1.00 0.00 C ATOM 476 CG LEU B 111 19.163 19.098 1.915 1.00 0.00 C ATOM 477 CD1 LEU B 111 20.516 18.548 2.358 1.00 0.00 C ATOM 478 CD2 LEU B 111 18.855 20.337 2.754 1.00 0.00 C ATOM 0 H LEU B 111 19.108 19.739 -2.006 1.00 0.00 H new ATOM 0 HA LEU B 111 20.250 17.740 -0.275 1.00 0.00 H new ATOM 0 HB2 LEU B 111 19.976 20.174 0.238 1.00 0.00 H new ATOM 0 HB3 LEU B 111 18.236 19.978 0.184 1.00 0.00 H new ATOM 0 HG LEU B 111 18.400 18.333 2.061 1.00 0.00 H new ATOM 0 HD11 LEU B 111 20.478 18.298 3.418 1.00 0.00 H new ATOM 0 HD12 LEU B 111 20.751 17.653 1.782 1.00 0.00 H new ATOM 0 HD13 LEU B 111 21.287 19.300 2.190 1.00 0.00 H new ATOM 0 HD21 LEU B 111 18.853 20.070 3.811 1.00 0.00 H new ATOM 0 HD22 LEU B 111 19.615 21.097 2.573 1.00 0.00 H new ATOM 0 HD23 LEU B 111 17.877 20.730 2.477 1.00 0.00 H new ATOM 490 N VAL B 112 17.079 17.435 -1.090 1.00 0.00 N ATOM 491 CA VAL B 112 16.007 16.426 -1.202 1.00 0.00 C ATOM 492 C VAL B 112 16.507 15.187 -1.952 1.00 0.00 C ATOM 493 O VAL B 112 16.299 14.070 -1.492 1.00 0.00 O ATOM 494 CB VAL B 112 14.735 17.016 -1.847 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.622 15.967 -1.968 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.183 18.178 -1.011 1.00 0.00 C ATOM 0 H VAL B 112 16.887 18.297 -1.601 1.00 0.00 H new ATOM 0 HA VAL B 112 15.730 16.115 -0.195 1.00 0.00 H new ATOM 0 HB VAL B 112 15.028 17.362 -2.838 1.00 0.00 H new ATOM 0 HG11 VAL B 112 12.743 16.420 -2.427 1.00 0.00 H new ATOM 0 HG12 VAL B 112 13.968 15.139 -2.587 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.363 15.595 -0.977 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.287 18.576 -1.488 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.934 17.821 -0.011 1.00 0.00 H new ATOM 0 HG23 VAL B 112 14.935 18.964 -0.939 1.00 0.00 H new ATOM 506 N GLU B 113 17.250 15.352 -3.050 1.00 0.00 N ATOM 507 CA GLU B 113 17.888 14.225 -3.744 1.00 0.00 C ATOM 508 C GLU B 113 18.846 13.454 -2.816 1.00 0.00 C ATOM 509 O GLU B 113 18.842 12.223 -2.820 1.00 0.00 O ATOM 510 CB GLU B 113 18.589 14.724 -5.018 1.00 0.00 C ATOM 511 CG GLU B 113 19.085 13.569 -5.897 1.00 0.00 C ATOM 512 CD GLU B 113 19.637 14.083 -7.240 1.00 0.00 C ATOM 513 OE1 GLU B 113 18.848 14.269 -8.199 1.00 0.00 O ATOM 514 OE2 GLU B 113 20.870 14.293 -7.354 1.00 0.00 O ATOM 0 H GLU B 113 17.426 16.260 -3.481 1.00 0.00 H new ATOM 0 HA GLU B 113 17.115 13.515 -4.039 1.00 0.00 H new ATOM 0 HB2 GLU B 113 17.899 15.344 -5.591 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.433 15.357 -4.742 1.00 0.00 H new ATOM 0 HG2 GLU B 113 19.863 13.016 -5.370 1.00 0.00 H new ATOM 0 HG3 GLU B 113 18.267 12.872 -6.081 1.00 0.00 H new ATOM 521 N ALA B 114 19.602 14.148 -1.958 1.00 0.00 N ATOM 522 CA ALA B 114 20.507 13.518 -1.001 1.00 0.00 C ATOM 523 C ALA B 114 19.775 12.696 0.083 1.00 0.00 C ATOM 524 O ALA B 114 20.202 11.578 0.367 1.00 0.00 O ATOM 525 CB ALA B 114 21.425 14.582 -0.400 1.00 0.00 C ATOM 0 H ALA B 114 19.600 15.167 -1.911 1.00 0.00 H new ATOM 0 HA ALA B 114 21.111 12.788 -1.540 1.00 0.00 H new ATOM 0 HB1 ALA B 114 22.103 14.116 0.315 1.00 0.00 H new ATOM 0 HB2 ALA B 114 22.004 15.054 -1.194 1.00 0.00 H new ATOM 0 HB3 ALA B 114 20.824 15.336 0.108 1.00 0.00 H new ATOM 531 N LEU B 115 18.660 13.181 0.650 1.00 0.00 N ATOM 532 CA LEU B 115 17.893 12.389 1.627 1.00 0.00 C ATOM 533 C LEU B 115 17.211 11.178 0.960 1.00 0.00 C ATOM 534 O LEU B 115 17.200 10.088 1.532 1.00 0.00 O ATOM 535 CB LEU B 115 16.962 13.284 2.480 1.00 0.00 C ATOM 536 CG LEU B 115 15.582 13.617 1.880 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.520 12.567 2.224 1.00 0.00 C ATOM 538 CD2 LEU B 115 15.105 14.980 2.372 1.00 0.00 C ATOM 0 H LEU B 115 18.273 14.104 0.454 1.00 0.00 H new ATOM 0 HA LEU B 115 18.585 11.952 2.347 1.00 0.00 H new ATOM 0 HB2 LEU B 115 16.806 12.794 3.441 1.00 0.00 H new ATOM 0 HB3 LEU B 115 17.481 14.221 2.681 1.00 0.00 H new ATOM 0 HG LEU B 115 15.709 13.626 0.798 1.00 0.00 H new ATOM 0 HD11 LEU B 115 13.568 12.852 1.776 1.00 0.00 H new ATOM 0 HD12 LEU B 115 14.828 11.597 1.835 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.407 12.504 3.306 1.00 0.00 H new ATOM 0 HD21 LEU B 115 14.129 15.202 1.940 1.00 0.00 H new ATOM 0 HD22 LEU B 115 15.026 14.967 3.459 1.00 0.00 H new ATOM 0 HD23 LEU B 115 15.818 15.746 2.069 1.00 0.00 H new ATOM 550 N TYR B 116 16.744 11.322 -0.287 1.00 0.00 N ATOM 551 CA TYR B 116 16.252 10.206 -1.101 1.00 0.00 C ATOM 552 C TYR B 116 17.353 9.177 -1.412 1.00 0.00 C ATOM 553 O TYR B 116 17.080 7.980 -1.411 1.00 0.00 O ATOM 554 CB TYR B 116 15.624 10.741 -2.397 1.00 0.00 C ATOM 555 CG TYR B 116 14.129 11.000 -2.315 1.00 0.00 C ATOM 556 CD1 TYR B 116 13.623 12.097 -1.586 1.00 0.00 C ATOM 557 CD2 TYR B 116 13.238 10.136 -2.984 1.00 0.00 C ATOM 558 CE1 TYR B 116 12.239 12.358 -1.559 1.00 0.00 C ATOM 559 CE2 TYR B 116 11.852 10.388 -2.957 1.00 0.00 C ATOM 560 CZ TYR B 116 11.349 11.508 -2.254 1.00 0.00 C ATOM 561 OH TYR B 116 10.011 11.744 -2.228 1.00 0.00 O ATOM 0 H TYR B 116 16.697 12.224 -0.762 1.00 0.00 H new ATOM 0 HA TYR B 116 15.491 9.684 -0.520 1.00 0.00 H new ATOM 0 HB2 TYR B 116 16.126 11.669 -2.672 1.00 0.00 H new ATOM 0 HB3 TYR B 116 15.812 10.027 -3.198 1.00 0.00 H new ATOM 0 HD1 TYR B 116 14.301 12.741 -1.045 1.00 0.00 H new ATOM 0 HD2 TYR B 116 13.619 9.278 -3.519 1.00 0.00 H new ATOM 0 HE1 TYR B 116 11.859 13.206 -1.008 1.00 0.00 H new ATOM 0 HE2 TYR B 116 11.173 9.726 -3.473 1.00 0.00 H new ATOM 0 HH TYR B 116 9.548 11.063 -2.760 1.00 0.00 H new ATOM 571 N LEU B 117 18.604 9.596 -1.621 1.00 0.00 N ATOM 572 CA LEU B 117 19.732 8.674 -1.811 1.00 0.00 C ATOM 573 C LEU B 117 20.117 7.941 -0.508 1.00 0.00 C ATOM 574 O LEU B 117 20.467 6.760 -0.557 1.00 0.00 O ATOM 575 CB LEU B 117 20.933 9.427 -2.431 1.00 0.00 C ATOM 576 CG LEU B 117 21.159 9.205 -3.941 1.00 0.00 C ATOM 577 CD1 LEU B 117 21.595 7.766 -4.241 1.00 0.00 C ATOM 578 CD2 LEU B 117 19.939 9.534 -4.802 1.00 0.00 C ATOM 0 H LEU B 117 18.865 10.581 -1.664 1.00 0.00 H new ATOM 0 HA LEU B 117 19.418 7.896 -2.507 1.00 0.00 H new ATOM 0 HB2 LEU B 117 20.797 10.494 -2.256 1.00 0.00 H new ATOM 0 HB3 LEU B 117 21.837 9.129 -1.900 1.00 0.00 H new ATOM 0 HG LEU B 117 21.954 9.903 -4.206 1.00 0.00 H new ATOM 0 HD11 LEU B 117 21.745 7.647 -5.314 1.00 0.00 H new ATOM 0 HD12 LEU B 117 22.528 7.552 -3.719 1.00 0.00 H new ATOM 0 HD13 LEU B 117 20.823 7.074 -3.904 1.00 0.00 H new ATOM 0 HD21 LEU B 117 20.174 9.353 -5.851 1.00 0.00 H new ATOM 0 HD22 LEU B 117 19.102 8.902 -4.504 1.00 0.00 H new ATOM 0 HD23 LEU B 117 19.669 10.581 -4.666 1.00 0.00 H new ATOM 590 N VAL B 118 20.011 8.599 0.654 1.00 0.00 N ATOM 591 CA VAL B 118 20.262 7.980 1.975 1.00 0.00 C ATOM 592 C VAL B 118 19.156 6.987 2.374 1.00 0.00 C ATOM 593 O VAL B 118 19.460 5.938 2.947 1.00 0.00 O ATOM 594 CB VAL B 118 20.498 9.071 3.047 1.00 0.00 C ATOM 595 CG1 VAL B 118 20.549 8.541 4.484 1.00 0.00 C ATOM 596 CG2 VAL B 118 21.844 9.757 2.774 1.00 0.00 C ATOM 0 H VAL B 118 19.747 9.583 0.711 1.00 0.00 H new ATOM 0 HA VAL B 118 21.174 7.388 1.901 1.00 0.00 H new ATOM 0 HB VAL B 118 19.648 9.749 2.972 1.00 0.00 H new ATOM 0 HG11 VAL B 118 20.718 9.370 5.172 1.00 0.00 H new ATOM 0 HG12 VAL B 118 19.604 8.055 4.726 1.00 0.00 H new ATOM 0 HG13 VAL B 118 21.362 7.821 4.578 1.00 0.00 H new ATOM 0 HG21 VAL B 118 22.019 10.528 3.525 1.00 0.00 H new ATOM 0 HG22 VAL B 118 22.644 9.019 2.819 1.00 0.00 H new ATOM 0 HG23 VAL B 118 21.826 10.213 1.784 1.00 0.00 H new ATOM 606 N CYS B 119 17.890 7.276 2.051 1.00 0.00 N ATOM 607 CA CYS B 119 16.714 6.506 2.502 1.00 0.00 C ATOM 608 C CYS B 119 16.029 5.639 1.425 1.00 0.00 C ATOM 609 O CYS B 119 15.074 4.918 1.729 1.00 0.00 O ATOM 610 CB CYS B 119 15.743 7.485 3.161 1.00 0.00 C ATOM 611 SG CYS B 119 16.464 8.281 4.616 1.00 0.00 S ATOM 0 H CYS B 119 17.644 8.068 1.456 1.00 0.00 H new ATOM 0 HA CYS B 119 17.066 5.759 3.214 1.00 0.00 H new ATOM 0 HB2 CYS B 119 15.451 8.247 2.439 1.00 0.00 H new ATOM 0 HB3 CYS B 119 14.835 6.955 3.450 1.00 0.00 H new