USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 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= 0.858 K(o=0.86,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00488 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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 15 GLN : amide:sc= 0.263 K(o=0.26,f=-4.2!) USER MOD Single : A 18 ASN : amide:sc= 0.00356 X(o=0.0036,f=-0.087) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 105 HIS : no HE2:sc= 0.823 K(o=0.82,f=-2.8!) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HD1:sc= -0.081 X(o=-0.081,f=0) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 15.181 21.534 7.422 1.00 0.00 N ATOM 11 CA ILE A 2 16.436 20.888 6.982 1.00 0.00 C ATOM 12 C ILE A 2 17.427 21.854 6.300 1.00 0.00 C ATOM 13 O ILE A 2 18.642 21.715 6.459 1.00 0.00 O ATOM 14 CB ILE A 2 16.111 19.660 6.098 1.00 0.00 C ATOM 15 CG1 ILE A 2 17.373 18.784 5.908 1.00 0.00 C ATOM 16 CG2 ILE A 2 15.437 20.044 4.765 1.00 0.00 C ATOM 17 CD1 ILE A 2 17.142 17.553 5.028 1.00 0.00 C ATOM 0 HA ILE A 2 16.957 20.551 7.878 1.00 0.00 H new ATOM 0 HB ILE A 2 15.369 19.059 6.623 1.00 0.00 H new ATOM 0 HG12 ILE A 2 18.163 19.392 5.467 1.00 0.00 H new ATOM 0 HG13 ILE A 2 17.729 18.459 6.886 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.233 19.142 4.188 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.501 20.565 4.967 1.00 0.00 H new ATOM 0 HG23 ILE A 2 16.100 20.696 4.197 1.00 0.00 H new ATOM 0 HD11 ILE A 2 18.070 16.989 4.941 1.00 0.00 H new ATOM 0 HD12 ILE A 2 16.375 16.923 5.478 1.00 0.00 H new ATOM 0 HD13 ILE A 2 16.816 17.870 4.037 1.00 0.00 H new ATOM 29 N VAL A 3 16.935 22.859 5.568 1.00 0.00 N ATOM 30 CA VAL A 3 17.781 23.805 4.808 1.00 0.00 C ATOM 31 C VAL A 3 18.701 24.582 5.756 1.00 0.00 C ATOM 32 O VAL A 3 19.899 24.684 5.524 1.00 0.00 O ATOM 33 CB VAL A 3 16.916 24.761 3.956 1.00 0.00 C ATOM 34 CG1 VAL A 3 17.756 25.745 3.127 1.00 0.00 C ATOM 35 CG2 VAL A 3 16.042 23.979 2.966 1.00 0.00 C ATOM 0 H VAL A 3 15.936 23.046 5.481 1.00 0.00 H new ATOM 0 HA VAL A 3 18.407 23.232 4.124 1.00 0.00 H new ATOM 0 HB VAL A 3 16.308 25.313 4.673 1.00 0.00 H new ATOM 0 HG11 VAL A 3 17.095 26.391 2.549 1.00 0.00 H new ATOM 0 HG12 VAL A 3 18.366 26.354 3.794 1.00 0.00 H new ATOM 0 HG13 VAL A 3 18.404 25.189 2.449 1.00 0.00 H new ATOM 0 HG21 VAL A 3 15.444 24.676 2.379 1.00 0.00 H new ATOM 0 HG22 VAL A 3 16.679 23.397 2.299 1.00 0.00 H new ATOM 0 HG23 VAL A 3 15.382 23.307 3.515 1.00 0.00 H new ATOM 45 N GLU A 4 18.189 25.025 6.900 1.00 0.00 N ATOM 46 CA GLU A 4 18.968 25.728 7.934 1.00 0.00 C ATOM 47 C GLU A 4 19.837 24.805 8.818 1.00 0.00 C ATOM 48 O GLU A 4 20.337 25.223 9.864 1.00 0.00 O ATOM 49 CB GLU A 4 18.030 26.651 8.721 1.00 0.00 C ATOM 50 CG GLU A 4 17.070 25.872 9.633 1.00 0.00 C ATOM 51 CD GLU A 4 15.925 26.744 10.184 1.00 0.00 C ATOM 52 OE1 GLU A 4 16.177 27.842 10.738 1.00 0.00 O ATOM 53 OE2 GLU A 4 14.755 26.304 10.081 1.00 0.00 O ATOM 0 H GLU A 4 17.206 24.908 7.146 1.00 0.00 H new ATOM 0 HA GLU A 4 19.719 26.342 7.436 1.00 0.00 H new ATOM 0 HB2 GLU A 4 18.623 27.338 9.325 1.00 0.00 H new ATOM 0 HB3 GLU A 4 17.452 27.257 8.023 1.00 0.00 H new ATOM 0 HG2 GLU A 4 16.647 25.035 9.077 1.00 0.00 H new ATOM 0 HG3 GLU A 4 17.631 25.449 10.466 1.00 0.00 H new ATOM 60 N GLN A 5 20.007 23.537 8.421 1.00 0.00 N ATOM 61 CA GLN A 5 20.899 22.553 9.037 1.00 0.00 C ATOM 62 C GLN A 5 21.925 21.981 8.035 1.00 0.00 C ATOM 63 O GLN A 5 23.037 21.645 8.437 1.00 0.00 O ATOM 64 CB GLN A 5 20.046 21.431 9.649 1.00 0.00 C ATOM 65 CG GLN A 5 19.105 21.888 10.782 1.00 0.00 C ATOM 66 CD GLN A 5 19.839 22.286 12.063 1.00 0.00 C ATOM 67 OE1 GLN A 5 19.992 21.500 12.992 1.00 0.00 O ATOM 68 NE2 GLN A 5 20.335 23.500 12.171 1.00 0.00 N ATOM 0 H GLN A 5 19.501 23.154 7.623 1.00 0.00 H new ATOM 0 HA GLN A 5 21.478 23.050 9.815 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.449 20.974 8.860 1.00 0.00 H new ATOM 0 HB3 GLN A 5 20.709 20.657 10.035 1.00 0.00 H new ATOM 0 HG2 GLN A 5 18.514 22.735 10.433 1.00 0.00 H new ATOM 0 HG3 GLN A 5 18.405 21.084 11.009 1.00 0.00 H new ATOM 0 HE21 GLN A 5 20.218 24.168 11.409 1.00 0.00 H new ATOM 0 HE22 GLN A 5 20.836 23.773 13.016 1.00 0.00 H new ATOM 77 N CYS A 6 21.577 21.896 6.743 1.00 0.00 N ATOM 78 CA CYS A 6 22.439 21.347 5.678 1.00 0.00 C ATOM 79 C CYS A 6 22.902 22.367 4.613 1.00 0.00 C ATOM 80 O CYS A 6 23.896 22.106 3.936 1.00 0.00 O ATOM 81 CB CYS A 6 21.704 20.173 5.014 1.00 0.00 C ATOM 82 SG CYS A 6 21.635 18.647 5.981 1.00 0.00 S ATOM 0 H CYS A 6 20.671 22.213 6.399 1.00 0.00 H new ATOM 0 HA CYS A 6 23.361 21.024 6.161 1.00 0.00 H new ATOM 0 HB2 CYS A 6 20.684 20.486 4.790 1.00 0.00 H new ATOM 0 HB3 CYS A 6 22.188 19.957 4.061 1.00 0.00 H new ATOM 87 N CYS A 7 22.233 23.512 4.450 1.00 0.00 N ATOM 88 CA CYS A 7 22.601 24.545 3.470 1.00 0.00 C ATOM 89 C CYS A 7 23.427 25.676 4.105 1.00 0.00 C ATOM 90 O CYS A 7 24.454 26.085 3.559 1.00 0.00 O ATOM 91 CB CYS A 7 21.333 25.085 2.790 1.00 0.00 C ATOM 92 SG CYS A 7 21.644 26.228 1.419 1.00 0.00 S ATOM 0 H CYS A 7 21.409 23.753 5.001 1.00 0.00 H new ATOM 0 HA CYS A 7 23.240 24.089 2.714 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.748 24.243 2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.723 25.592 3.538 1.00 0.00 H new ATOM 97 N THR A 8 23.016 26.153 5.284 1.00 0.00 N ATOM 98 CA THR A 8 23.697 27.230 6.035 1.00 0.00 C ATOM 99 C THR A 8 25.001 26.777 6.704 1.00 0.00 C ATOM 100 O THR A 8 25.890 27.595 6.950 1.00 0.00 O ATOM 101 CB THR A 8 22.766 27.799 7.114 1.00 0.00 C ATOM 102 OG1 THR A 8 22.273 26.740 7.902 1.00 0.00 O ATOM 103 CG2 THR A 8 21.562 28.521 6.507 1.00 0.00 C ATOM 0 H THR A 8 22.185 25.799 5.758 1.00 0.00 H new ATOM 0 HA THR A 8 23.950 27.992 5.298 1.00 0.00 H new ATOM 0 HB THR A 8 23.345 28.509 7.704 1.00 0.00 H new ATOM 0 HG1 THR A 8 21.678 27.097 8.595 1.00 0.00 H new ATOM 0 HG21 THR A 8 20.929 28.908 7.306 1.00 0.00 H new ATOM 0 HG22 THR A 8 21.908 29.347 5.886 1.00 0.00 H new ATOM 0 HG23 THR A 8 20.989 27.823 5.896 1.00 0.00 H new ATOM 111 N SER A 9 25.138 25.476 6.970 1.00 0.00 N ATOM 112 CA SER A 9 26.329 24.819 7.530 1.00 0.00 C ATOM 113 C SER A 9 26.457 23.386 6.990 1.00 0.00 C ATOM 114 O SER A 9 25.515 22.856 6.395 1.00 0.00 O ATOM 115 CB SER A 9 26.232 24.804 9.060 1.00 0.00 C ATOM 116 OG SER A 9 27.501 24.534 9.635 1.00 0.00 O ATOM 0 H SER A 9 24.383 24.814 6.792 1.00 0.00 H new ATOM 0 HA SER A 9 27.217 25.376 7.231 1.00 0.00 H new ATOM 0 HB2 SER A 9 25.862 25.765 9.416 1.00 0.00 H new ATOM 0 HB3 SER A 9 25.514 24.048 9.378 1.00 0.00 H new ATOM 0 HG SER A 9 27.423 24.529 10.612 1.00 0.00 H new ATOM 122 N ILE A 10 27.611 22.749 7.200 1.00 0.00 N ATOM 123 CA ILE A 10 27.849 21.346 6.825 1.00 0.00 C ATOM 124 C ILE A 10 26.904 20.364 7.543 1.00 0.00 C ATOM 125 O ILE A 10 26.565 20.552 8.714 1.00 0.00 O ATOM 126 CB ILE A 10 29.317 20.922 7.076 1.00 0.00 C ATOM 127 CG1 ILE A 10 29.814 21.266 8.504 1.00 0.00 C ATOM 128 CG2 ILE A 10 30.243 21.502 5.999 1.00 0.00 C ATOM 129 CD1 ILE A 10 31.182 20.672 8.862 1.00 0.00 C ATOM 0 H ILE A 10 28.417 23.194 7.639 1.00 0.00 H new ATOM 0 HA ILE A 10 27.640 21.295 5.756 1.00 0.00 H new ATOM 0 HB ILE A 10 29.347 19.835 7.005 1.00 0.00 H new ATOM 0 HG12 ILE A 10 29.865 22.350 8.606 1.00 0.00 H new ATOM 0 HG13 ILE A 10 29.078 20.912 9.226 1.00 0.00 H new ATOM 0 HG21 ILE A 10 31.269 21.191 6.196 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.935 21.137 5.019 1.00 0.00 H new ATOM 0 HG23 ILE A 10 30.184 22.590 6.016 1.00 0.00 H new ATOM 0 HD11 ILE A 10 31.451 20.963 9.877 1.00 0.00 H new ATOM 0 HD12 ILE A 10 31.135 19.585 8.796 1.00 0.00 H new ATOM 0 HD13 ILE A 10 31.934 21.045 8.167 1.00 0.00 H new ATOM 141 N CYS A 11 26.535 19.280 6.860 1.00 0.00 N ATOM 142 CA CYS A 11 25.835 18.136 7.451 1.00 0.00 C ATOM 143 C CYS A 11 26.311 16.801 6.838 1.00 0.00 C ATOM 144 O CYS A 11 27.129 16.777 5.912 1.00 0.00 O ATOM 145 CB CYS A 11 24.316 18.353 7.359 1.00 0.00 C ATOM 146 SG CYS A 11 23.524 17.909 5.793 1.00 0.00 S ATOM 0 H CYS A 11 26.717 19.169 5.862 1.00 0.00 H new ATOM 0 HA CYS A 11 26.084 18.066 8.510 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.842 17.779 8.155 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.110 19.405 7.558 1.00 0.00 H new ATOM 151 N SER A 12 25.817 15.687 7.387 1.00 0.00 N ATOM 152 CA SER A 12 26.208 14.319 7.026 1.00 0.00 C ATOM 153 C SER A 12 25.015 13.436 6.640 1.00 0.00 C ATOM 154 O SER A 12 23.882 13.678 7.058 1.00 0.00 O ATOM 155 CB SER A 12 26.983 13.706 8.198 1.00 0.00 C ATOM 156 OG SER A 12 27.509 12.442 7.842 1.00 0.00 O ATOM 0 H SER A 12 25.109 15.713 8.121 1.00 0.00 H new ATOM 0 HA SER A 12 26.838 14.370 6.138 1.00 0.00 H new ATOM 0 HB2 SER A 12 27.793 14.373 8.493 1.00 0.00 H new ATOM 0 HB3 SER A 12 26.325 13.602 9.061 1.00 0.00 H new ATOM 0 HG SER A 12 28.002 12.067 8.602 1.00 0.00 H new ATOM 162 N LEU A 13 25.268 12.365 5.879 1.00 0.00 N ATOM 163 CA LEU A 13 24.269 11.368 5.462 1.00 0.00 C ATOM 164 C LEU A 13 23.515 10.778 6.668 1.00 0.00 C ATOM 165 O LEU A 13 22.303 10.583 6.606 1.00 0.00 O ATOM 166 CB LEU A 13 24.965 10.243 4.672 1.00 0.00 C ATOM 167 CG LEU A 13 25.841 10.693 3.483 1.00 0.00 C ATOM 168 CD1 LEU A 13 26.349 9.466 2.725 1.00 0.00 C ATOM 169 CD2 LEU A 13 25.129 11.612 2.487 1.00 0.00 C ATOM 0 H LEU A 13 26.202 12.160 5.524 1.00 0.00 H new ATOM 0 HA LEU A 13 23.536 11.867 4.828 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.588 9.674 5.362 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.200 9.563 4.297 1.00 0.00 H new ATOM 0 HG LEU A 13 26.657 11.268 3.921 1.00 0.00 H new ATOM 0 HD11 LEU A 13 26.967 9.787 1.886 1.00 0.00 H new ATOM 0 HD12 LEU A 13 26.942 8.844 3.396 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.501 8.892 2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.816 11.880 1.684 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.265 11.095 2.068 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.798 12.516 2.998 1.00 0.00 H new ATOM 181 N TYR A 14 24.200 10.581 7.798 1.00 0.00 N ATOM 182 CA TYR A 14 23.601 10.068 9.038 1.00 0.00 C ATOM 183 C TYR A 14 22.612 11.046 9.702 1.00 0.00 C ATOM 184 O TYR A 14 21.772 10.629 10.503 1.00 0.00 O ATOM 185 CB TYR A 14 24.721 9.662 10.006 1.00 0.00 C ATOM 186 CG TYR A 14 25.701 8.655 9.421 1.00 0.00 C ATOM 187 CD1 TYR A 14 25.281 7.337 9.161 1.00 0.00 C ATOM 188 CD2 TYR A 14 27.016 9.043 9.098 1.00 0.00 C ATOM 189 CE1 TYR A 14 26.168 6.407 8.586 1.00 0.00 C ATOM 190 CE2 TYR A 14 27.907 8.122 8.514 1.00 0.00 C ATOM 191 CZ TYR A 14 27.484 6.799 8.259 1.00 0.00 C ATOM 192 OH TYR A 14 28.350 5.912 7.694 1.00 0.00 O ATOM 0 H TYR A 14 25.198 10.775 7.881 1.00 0.00 H new ATOM 0 HA TYR A 14 23.001 9.197 8.774 1.00 0.00 H new ATOM 0 HB2 TYR A 14 25.269 10.555 10.309 1.00 0.00 H new ATOM 0 HB3 TYR A 14 24.275 9.240 10.907 1.00 0.00 H new ATOM 0 HD1 TYR A 14 24.272 7.037 9.404 1.00 0.00 H new ATOM 0 HD2 TYR A 14 27.343 10.052 9.299 1.00 0.00 H new ATOM 0 HE1 TYR A 14 25.842 5.395 8.395 1.00 0.00 H new ATOM 0 HE2 TYR A 14 28.912 8.427 8.262 1.00 0.00 H new ATOM 0 HH TYR A 14 29.211 6.352 7.535 1.00 0.00 H new ATOM 202 N GLN A 15 22.672 12.337 9.353 1.00 0.00 N ATOM 203 CA GLN A 15 21.686 13.354 9.742 1.00 0.00 C ATOM 204 C GLN A 15 20.521 13.428 8.742 1.00 0.00 C ATOM 205 O GLN A 15 19.387 13.665 9.154 1.00 0.00 O ATOM 206 CB GLN A 15 22.368 14.728 9.880 1.00 0.00 C ATOM 207 CG GLN A 15 23.492 14.742 10.925 1.00 0.00 C ATOM 208 CD GLN A 15 24.199 16.089 10.941 1.00 0.00 C ATOM 209 OE1 GLN A 15 25.066 16.367 10.124 1.00 0.00 O ATOM 210 NE2 GLN A 15 23.844 16.991 11.832 1.00 0.00 N ATOM 0 H GLN A 15 23.426 12.713 8.778 1.00 0.00 H new ATOM 0 HA GLN A 15 21.270 13.064 10.707 1.00 0.00 H new ATOM 0 HB2 GLN A 15 22.776 15.023 8.913 1.00 0.00 H new ATOM 0 HB3 GLN A 15 21.619 15.473 10.151 1.00 0.00 H new ATOM 0 HG2 GLN A 15 23.080 14.531 11.912 1.00 0.00 H new ATOM 0 HG3 GLN A 15 24.210 13.952 10.704 1.00 0.00 H new ATOM 0 HE21 GLN A 15 23.122 16.773 12.519 1.00 0.00 H new ATOM 0 HE22 GLN A 15 24.291 17.908 11.835 1.00 0.00 H new ATOM 219 N LEU A 16 20.755 13.162 7.450 1.00 0.00 N ATOM 220 CA LEU A 16 19.697 13.143 6.426 1.00 0.00 C ATOM 221 C LEU A 16 18.643 12.043 6.665 1.00 0.00 C ATOM 222 O LEU A 16 17.477 12.226 6.314 1.00 0.00 O ATOM 223 CB LEU A 16 20.320 13.041 5.021 1.00 0.00 C ATOM 224 CG LEU A 16 21.199 14.236 4.598 1.00 0.00 C ATOM 225 CD1 LEU A 16 21.679 14.003 3.169 1.00 0.00 C ATOM 226 CD2 LEU A 16 20.453 15.569 4.609 1.00 0.00 C ATOM 0 H LEU A 16 21.684 12.953 7.083 1.00 0.00 H new ATOM 0 HA LEU A 16 19.156 14.086 6.502 1.00 0.00 H new ATOM 0 HB2 LEU A 16 20.923 12.134 4.974 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.517 12.927 4.293 1.00 0.00 H new ATOM 0 HG LEU A 16 22.015 14.296 5.318 1.00 0.00 H new ATOM 0 HD11 LEU A 16 22.303 14.840 2.854 1.00 0.00 H new ATOM 0 HD12 LEU A 16 22.259 13.081 3.126 1.00 0.00 H new ATOM 0 HD13 LEU A 16 20.819 13.921 2.505 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.129 16.367 4.302 1.00 0.00 H new ATOM 0 HD22 LEU A 16 19.611 15.521 3.918 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.086 15.772 5.615 1.00 0.00 H new ATOM 238 N GLU A 17 19.008 10.958 7.358 1.00 0.00 N ATOM 239 CA GLU A 17 18.074 9.923 7.832 1.00 0.00 C ATOM 240 C GLU A 17 16.970 10.459 8.766 1.00 0.00 C ATOM 241 O GLU A 17 15.885 9.879 8.836 1.00 0.00 O ATOM 242 CB GLU A 17 18.848 8.814 8.569 1.00 0.00 C ATOM 243 CG GLU A 17 19.758 7.999 7.645 1.00 0.00 C ATOM 244 CD GLU A 17 20.369 6.801 8.398 1.00 0.00 C ATOM 245 OE1 GLU A 17 21.439 6.958 9.035 1.00 0.00 O ATOM 246 OE2 GLU A 17 19.783 5.690 8.364 1.00 0.00 O ATOM 0 H GLU A 17 19.978 10.769 7.611 1.00 0.00 H new ATOM 0 HA GLU A 17 17.581 9.536 6.940 1.00 0.00 H new ATOM 0 HB2 GLU A 17 19.451 9.263 9.358 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.138 8.144 9.053 1.00 0.00 H new ATOM 0 HG2 GLU A 17 19.188 7.643 6.787 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.554 8.635 7.257 1.00 0.00 H new ATOM 253 N ASN A 18 17.197 11.583 9.454 1.00 0.00 N ATOM 254 CA ASN A 18 16.203 12.216 10.332 1.00 0.00 C ATOM 255 C ASN A 18 15.003 12.801 9.554 1.00 0.00 C ATOM 256 O ASN A 18 13.900 12.910 10.096 1.00 0.00 O ATOM 257 CB ASN A 18 16.919 13.304 11.143 1.00 0.00 C ATOM 258 CG ASN A 18 16.060 13.933 12.231 1.00 0.00 C ATOM 259 OD1 ASN A 18 15.322 13.272 12.950 1.00 0.00 O ATOM 260 ND2 ASN A 18 16.143 15.233 12.405 1.00 0.00 N ATOM 0 H ASN A 18 18.084 12.085 9.418 1.00 0.00 H new ATOM 0 HA ASN A 18 15.780 11.458 10.992 1.00 0.00 H new ATOM 0 HB2 ASN A 18 17.810 12.874 11.601 1.00 0.00 H new ATOM 0 HB3 ASN A 18 17.256 14.086 10.463 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.594 15.686 13.136 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.756 15.789 11.809 1.00 0.00 H new ATOM 267 N TYR A 19 15.212 13.165 8.283 1.00 0.00 N ATOM 268 CA TYR A 19 14.249 13.913 7.461 1.00 0.00 C ATOM 269 C TYR A 19 13.542 13.066 6.399 1.00 0.00 C ATOM 270 O TYR A 19 12.617 13.549 5.750 1.00 0.00 O ATOM 271 CB TYR A 19 14.977 15.103 6.819 1.00 0.00 C ATOM 272 CG TYR A 19 15.697 15.981 7.829 1.00 0.00 C ATOM 273 CD1 TYR A 19 14.982 16.919 8.595 1.00 0.00 C ATOM 274 CD2 TYR A 19 17.085 15.826 8.028 1.00 0.00 C ATOM 275 CE1 TYR A 19 15.652 17.707 9.554 1.00 0.00 C ATOM 276 CE2 TYR A 19 17.755 16.596 8.996 1.00 0.00 C ATOM 277 CZ TYR A 19 17.039 17.546 9.756 1.00 0.00 C ATOM 278 OH TYR A 19 17.670 18.286 10.706 1.00 0.00 O ATOM 0 H TYR A 19 16.074 12.943 7.785 1.00 0.00 H new ATOM 0 HA TYR A 19 13.452 14.256 8.121 1.00 0.00 H new ATOM 0 HB2 TYR A 19 15.699 14.730 6.092 1.00 0.00 H new ATOM 0 HB3 TYR A 19 14.256 15.708 6.270 1.00 0.00 H new ATOM 0 HD1 TYR A 19 13.918 17.036 8.449 1.00 0.00 H new ATOM 0 HD2 TYR A 19 17.636 15.112 7.434 1.00 0.00 H new ATOM 0 HE1 TYR A 19 15.103 18.434 10.134 1.00 0.00 H new ATOM 0 HE2 TYR A 19 18.814 16.461 9.157 1.00 0.00 H new ATOM 0 HH TYR A 19 18.623 18.056 10.721 1.00 0.00 H new ATOM 288 N CYS A 20 13.972 11.817 6.191 1.00 0.00 N ATOM 289 CA CYS A 20 13.506 10.969 5.091 1.00 0.00 C ATOM 290 C CYS A 20 12.330 10.041 5.433 1.00 0.00 C ATOM 291 O CYS A 20 11.707 9.481 4.529 1.00 0.00 O ATOM 292 CB CYS A 20 14.695 10.146 4.612 1.00 0.00 C ATOM 293 SG CYS A 20 15.113 8.761 5.700 1.00 0.00 S ATOM 0 H CYS A 20 14.662 11.362 6.789 1.00 0.00 H new ATOM 0 HA CYS A 20 13.115 11.632 4.319 1.00 0.00 H new ATOM 0 HB2 CYS A 20 14.480 9.760 3.615 1.00 0.00 H new ATOM 0 HB3 CYS A 20 15.563 10.799 4.521 1.00 0.00 H new ATOM 390 N HIS B 105 27.989 20.953 2.508 1.00 0.00 N ATOM 391 CA HIS B 105 26.781 21.751 2.282 1.00 0.00 C ATOM 392 C HIS B 105 25.920 21.140 1.160 1.00 0.00 C ATOM 393 O HIS B 105 26.442 20.720 0.122 1.00 0.00 O ATOM 394 CB HIS B 105 27.150 23.202 1.936 1.00 0.00 C ATOM 395 CG HIS B 105 27.742 24.002 3.070 1.00 0.00 C ATOM 396 ND1 HIS B 105 27.147 25.070 3.705 1.00 0.00 N ATOM 397 CD2 HIS B 105 29.001 23.880 3.592 1.00 0.00 C ATOM 398 CE1 HIS B 105 28.019 25.582 4.584 1.00 0.00 C ATOM 399 NE2 HIS B 105 29.168 24.883 4.560 1.00 0.00 N ATOM 0 HA HIS B 105 26.198 21.747 3.203 1.00 0.00 H new ATOM 0 HB2 HIS B 105 27.861 23.192 1.110 1.00 0.00 H new ATOM 0 HB3 HIS B 105 26.255 23.713 1.581 1.00 0.00 H new ATOM 0 HD1 HIS B 105 26.202 25.413 3.535 1.00 0.00 H new ATOM 0 HD2 HIS B 105 29.737 23.142 3.309 1.00 0.00 H new ATOM 0 HE1 HIS B 105 27.827 26.433 5.220 1.00 0.00 H new ATOM 407 N LEU B 106 24.601 21.129 1.352 1.00 0.00 N ATOM 408 CA LEU B 106 23.574 20.703 0.399 1.00 0.00 C ATOM 409 C LEU B 106 22.351 21.624 0.512 1.00 0.00 C ATOM 410 O LEU B 106 21.930 21.963 1.617 1.00 0.00 O ATOM 411 CB LEU B 106 23.155 19.253 0.711 1.00 0.00 C ATOM 412 CG LEU B 106 24.158 18.164 0.297 1.00 0.00 C ATOM 413 CD1 LEU B 106 23.720 16.836 0.914 1.00 0.00 C ATOM 414 CD2 LEU B 106 24.229 17.998 -1.218 1.00 0.00 C ATOM 0 H LEU B 106 24.194 21.437 2.235 1.00 0.00 H new ATOM 0 HA LEU B 106 23.975 20.758 -0.613 1.00 0.00 H new ATOM 0 HB2 LEU B 106 22.978 19.169 1.783 1.00 0.00 H new ATOM 0 HB3 LEU B 106 22.205 19.054 0.214 1.00 0.00 H new ATOM 0 HG LEU B 106 25.145 18.462 0.651 1.00 0.00 H new ATOM 0 HD11 LEU B 106 24.423 16.053 0.629 1.00 0.00 H new ATOM 0 HD12 LEU B 106 23.701 16.928 2.000 1.00 0.00 H new ATOM 0 HD13 LEU B 106 22.724 16.578 0.554 1.00 0.00 H new ATOM 0 HD21 LEU B 106 24.950 17.219 -1.465 1.00 0.00 H new ATOM 0 HD22 LEU B 106 23.247 17.719 -1.600 1.00 0.00 H new ATOM 0 HD23 LEU B 106 24.541 18.938 -1.673 1.00 0.00 H new ATOM 426 N CYS B 107 21.765 22.013 -0.621 1.00 0.00 N ATOM 427 CA CYS B 107 20.631 22.944 -0.670 1.00 0.00 C ATOM 428 C CYS B 107 19.600 22.558 -1.749 1.00 0.00 C ATOM 429 O CYS B 107 19.942 21.877 -2.722 1.00 0.00 O ATOM 430 CB CYS B 107 21.180 24.364 -0.894 1.00 0.00 C ATOM 431 SG CYS B 107 20.300 25.684 -0.015 1.00 0.00 S ATOM 0 H CYS B 107 22.065 21.689 -1.540 1.00 0.00 H new ATOM 0 HA CYS B 107 20.094 22.899 0.277 1.00 0.00 H new ATOM 0 HB2 CYS B 107 22.227 24.383 -0.590 1.00 0.00 H new ATOM 0 HB3 CYS B 107 21.154 24.581 -1.962 1.00 0.00 H new ATOM 436 N GLY B 108 18.345 22.995 -1.588 1.00 0.00 N ATOM 437 CA GLY B 108 17.282 22.836 -2.591 1.00 0.00 C ATOM 438 C GLY B 108 17.105 21.396 -3.090 1.00 0.00 C ATOM 439 O GLY B 108 17.103 20.442 -2.307 1.00 0.00 O ATOM 0 H GLY B 108 18.034 23.477 -0.745 1.00 0.00 H new ATOM 0 HA2 GLY B 108 16.340 23.180 -2.165 1.00 0.00 H new ATOM 0 HA3 GLY B 108 17.501 23.480 -3.442 1.00 0.00 H new ATOM 443 N SER B 109 16.987 21.223 -4.408 1.00 0.00 N ATOM 444 CA SER B 109 16.789 19.916 -5.055 1.00 0.00 C ATOM 445 C SER B 109 17.921 18.913 -4.787 1.00 0.00 C ATOM 446 O SER B 109 17.656 17.712 -4.747 1.00 0.00 O ATOM 447 CB SER B 109 16.626 20.097 -6.572 1.00 0.00 C ATOM 448 OG SER B 109 15.591 21.030 -6.851 1.00 0.00 O ATOM 0 H SER B 109 17.026 21.998 -5.070 1.00 0.00 H new ATOM 0 HA SER B 109 15.884 19.499 -4.614 1.00 0.00 H new ATOM 0 HB2 SER B 109 17.564 20.444 -7.006 1.00 0.00 H new ATOM 0 HB3 SER B 109 16.395 19.138 -7.036 1.00 0.00 H new ATOM 0 HG SER B 109 15.499 21.137 -7.821 1.00 0.00 H new ATOM 454 N HIS B 110 19.160 19.366 -4.545 1.00 0.00 N ATOM 455 CA HIS B 110 20.280 18.485 -4.193 1.00 0.00 C ATOM 456 C HIS B 110 20.127 17.907 -2.777 1.00 0.00 C ATOM 457 O HIS B 110 20.437 16.743 -2.540 1.00 0.00 O ATOM 458 CB HIS B 110 21.609 19.255 -4.328 1.00 0.00 C ATOM 459 CG HIS B 110 22.840 18.397 -4.501 1.00 0.00 C ATOM 460 ND1 HIS B 110 24.130 18.871 -4.583 1.00 0.00 N ATOM 461 CD2 HIS B 110 22.909 17.033 -4.616 1.00 0.00 C ATOM 462 CE1 HIS B 110 24.956 17.819 -4.727 1.00 0.00 C ATOM 463 NE2 HIS B 110 24.255 16.671 -4.761 1.00 0.00 N ATOM 0 H HIS B 110 19.412 20.353 -4.588 1.00 0.00 H new ATOM 0 HA HIS B 110 20.281 17.642 -4.885 1.00 0.00 H new ATOM 0 HB2 HIS B 110 21.534 19.929 -5.181 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.741 19.876 -3.442 1.00 0.00 H new ATOM 0 HD2 HIS B 110 22.070 16.354 -4.598 1.00 0.00 H new ATOM 0 HE1 HIS B 110 26.031 17.886 -4.804 1.00 0.00 H new ATOM 0 HE2 HIS B 110 24.628 15.728 -4.870 1.00 0.00 H new ATOM 471 N LEU B 111 19.591 18.701 -1.842 1.00 0.00 N ATOM 472 CA LEU B 111 19.292 18.275 -0.472 1.00 0.00 C ATOM 473 C LEU B 111 18.107 17.294 -0.422 1.00 0.00 C ATOM 474 O LEU B 111 18.167 16.294 0.296 1.00 0.00 O ATOM 475 CB LEU B 111 19.051 19.540 0.372 1.00 0.00 C ATOM 476 CG LEU B 111 18.734 19.313 1.859 1.00 0.00 C ATOM 477 CD1 LEU B 111 19.818 18.502 2.569 1.00 0.00 C ATOM 478 CD2 LEU B 111 18.618 20.676 2.537 1.00 0.00 C ATOM 0 H LEU B 111 19.349 19.676 -2.021 1.00 0.00 H new ATOM 0 HA LEU B 111 20.135 17.721 -0.059 1.00 0.00 H new ATOM 0 HB2 LEU B 111 19.936 20.172 0.303 1.00 0.00 H new ATOM 0 HB3 LEU B 111 18.226 20.097 -0.073 1.00 0.00 H new ATOM 0 HG LEU B 111 17.804 18.748 1.924 1.00 0.00 H new ATOM 0 HD11 LEU B 111 19.546 18.370 3.616 1.00 0.00 H new ATOM 0 HD12 LEU B 111 19.913 17.526 2.093 1.00 0.00 H new ATOM 0 HD13 LEU B 111 20.769 19.031 2.505 1.00 0.00 H new ATOM 0 HD21 LEU B 111 18.393 20.538 3.595 1.00 0.00 H new ATOM 0 HD22 LEU B 111 19.560 21.215 2.434 1.00 0.00 H new ATOM 0 HD23 LEU B 111 17.818 21.249 2.068 1.00 0.00 H new ATOM 490 N VAL B 112 17.070 17.533 -1.232 1.00 0.00 N ATOM 491 CA VAL B 112 15.954 16.586 -1.400 1.00 0.00 C ATOM 492 C VAL B 112 16.444 15.284 -2.037 1.00 0.00 C ATOM 493 O VAL B 112 16.180 14.207 -1.505 1.00 0.00 O ATOM 494 CB VAL B 112 14.808 17.195 -2.227 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.637 16.217 -2.397 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.249 18.454 -1.551 1.00 0.00 C ATOM 0 H VAL B 112 16.977 18.383 -1.788 1.00 0.00 H new ATOM 0 HA VAL B 112 15.561 16.364 -0.408 1.00 0.00 H new ATOM 0 HB VAL B 112 15.237 17.433 -3.200 1.00 0.00 H new ATOM 0 HG11 VAL B 112 12.851 16.689 -2.987 1.00 0.00 H new ATOM 0 HG12 VAL B 112 13.984 15.319 -2.908 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.243 15.948 -1.417 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.441 18.864 -2.157 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.868 18.197 -0.563 1.00 0.00 H new ATOM 0 HG23 VAL B 112 15.041 19.196 -1.453 1.00 0.00 H new ATOM 506 N GLU B 113 17.214 15.357 -3.126 1.00 0.00 N ATOM 507 CA GLU B 113 17.797 14.169 -3.758 1.00 0.00 C ATOM 508 C GLU B 113 18.660 13.377 -2.768 1.00 0.00 C ATOM 509 O GLU B 113 18.530 12.159 -2.696 1.00 0.00 O ATOM 510 CB GLU B 113 18.603 14.575 -5.006 1.00 0.00 C ATOM 511 CG GLU B 113 19.169 13.359 -5.751 1.00 0.00 C ATOM 512 CD GLU B 113 19.809 13.782 -7.088 1.00 0.00 C ATOM 513 OE1 GLU B 113 20.969 14.260 -7.092 1.00 0.00 O ATOM 514 OE2 GLU B 113 19.154 13.632 -8.149 1.00 0.00 O ATOM 0 H GLU B 113 17.450 16.233 -3.592 1.00 0.00 H new ATOM 0 HA GLU B 113 16.986 13.512 -4.072 1.00 0.00 H new ATOM 0 HB2 GLU B 113 17.964 15.146 -5.679 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.422 15.231 -4.710 1.00 0.00 H new ATOM 0 HG2 GLU B 113 19.912 12.860 -5.129 1.00 0.00 H new ATOM 0 HG3 GLU B 113 18.373 12.638 -5.936 1.00 0.00 H new ATOM 521 N ALA B 114 19.477 14.048 -1.950 1.00 0.00 N ATOM 522 CA ALA B 114 20.333 13.394 -0.966 1.00 0.00 C ATOM 523 C ALA B 114 19.541 12.686 0.149 1.00 0.00 C ATOM 524 O ALA B 114 19.851 11.536 0.460 1.00 0.00 O ATOM 525 CB ALA B 114 21.315 14.423 -0.407 1.00 0.00 C ATOM 0 H ALA B 114 19.561 15.065 -1.955 1.00 0.00 H new ATOM 0 HA ALA B 114 20.885 12.598 -1.466 1.00 0.00 H new ATOM 0 HB1 ALA B 114 21.961 13.946 0.330 1.00 0.00 H new ATOM 0 HB2 ALA B 114 21.923 14.823 -1.218 1.00 0.00 H new ATOM 0 HB3 ALA B 114 20.762 15.234 0.066 1.00 0.00 H new ATOM 531 N LEU B 115 18.501 13.301 0.733 1.00 0.00 N ATOM 532 CA LEU B 115 17.734 12.651 1.812 1.00 0.00 C ATOM 533 C LEU B 115 16.880 11.480 1.289 1.00 0.00 C ATOM 534 O LEU B 115 16.715 10.483 1.992 1.00 0.00 O ATOM 535 CB LEU B 115 16.971 13.689 2.666 1.00 0.00 C ATOM 536 CG LEU B 115 15.666 14.249 2.064 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.428 13.427 2.428 1.00 0.00 C ATOM 538 CD2 LEU B 115 15.414 15.667 2.563 1.00 0.00 C ATOM 0 H LEU B 115 18.174 14.234 0.482 1.00 0.00 H new ATOM 0 HA LEU B 115 18.436 12.182 2.502 1.00 0.00 H new ATOM 0 HB2 LEU B 115 16.735 13.233 3.627 1.00 0.00 H new ATOM 0 HB3 LEU B 115 17.641 14.525 2.866 1.00 0.00 H new ATOM 0 HG LEU B 115 15.811 14.215 0.984 1.00 0.00 H new ATOM 0 HD11 LEU B 115 13.546 13.876 1.972 1.00 0.00 H new ATOM 0 HD12 LEU B 115 14.547 12.408 2.060 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.308 13.410 3.511 1.00 0.00 H new ATOM 0 HD21 LEU B 115 14.489 16.047 2.128 1.00 0.00 H new ATOM 0 HD22 LEU B 115 15.328 15.660 3.650 1.00 0.00 H new ATOM 0 HD23 LEU B 115 16.244 16.309 2.268 1.00 0.00 H new ATOM 550 N TYR B 116 16.409 11.560 0.039 1.00 0.00 N ATOM 551 CA TYR B 116 15.775 10.432 -0.649 1.00 0.00 C ATOM 552 C TYR B 116 16.786 9.314 -0.959 1.00 0.00 C ATOM 553 O TYR B 116 16.523 8.149 -0.670 1.00 0.00 O ATOM 554 CB TYR B 116 15.091 10.923 -1.936 1.00 0.00 C ATOM 555 CG TYR B 116 13.664 11.415 -1.765 1.00 0.00 C ATOM 556 CD1 TYR B 116 13.396 12.584 -1.031 1.00 0.00 C ATOM 557 CD2 TYR B 116 12.600 10.708 -2.360 1.00 0.00 C ATOM 558 CE1 TYR B 116 12.081 13.059 -0.903 1.00 0.00 C ATOM 559 CE2 TYR B 116 11.276 11.180 -2.237 1.00 0.00 C ATOM 560 CZ TYR B 116 11.014 12.363 -1.509 1.00 0.00 C ATOM 561 OH TYR B 116 9.742 12.830 -1.377 1.00 0.00 O ATOM 0 H TYR B 116 16.457 12.410 -0.523 1.00 0.00 H new ATOM 0 HA TYR B 116 15.022 10.009 0.015 1.00 0.00 H new ATOM 0 HB2 TYR B 116 15.688 11.730 -2.360 1.00 0.00 H new ATOM 0 HB3 TYR B 116 15.093 10.110 -2.662 1.00 0.00 H new ATOM 0 HD1 TYR B 116 14.208 13.120 -0.562 1.00 0.00 H new ATOM 0 HD2 TYR B 116 12.799 9.801 -2.912 1.00 0.00 H new ATOM 0 HE1 TYR B 116 11.886 13.959 -0.339 1.00 0.00 H new ATOM 0 HE2 TYR B 116 10.464 10.638 -2.699 1.00 0.00 H new ATOM 0 HH TYR B 116 9.125 12.237 -1.854 1.00 0.00 H new ATOM 571 N LEU B 117 17.964 9.651 -1.497 1.00 0.00 N ATOM 572 CA LEU B 117 19.005 8.693 -1.892 1.00 0.00 C ATOM 573 C LEU B 117 19.580 7.940 -0.680 1.00 0.00 C ATOM 574 O LEU B 117 19.752 6.720 -0.744 1.00 0.00 O ATOM 575 CB LEU B 117 20.070 9.462 -2.697 1.00 0.00 C ATOM 576 CG LEU B 117 21.222 8.631 -3.294 1.00 0.00 C ATOM 577 CD1 LEU B 117 21.797 9.356 -4.513 1.00 0.00 C ATOM 578 CD2 LEU B 117 22.391 8.424 -2.320 1.00 0.00 C ATOM 0 H LEU B 117 18.227 10.620 -1.674 1.00 0.00 H new ATOM 0 HA LEU B 117 18.584 7.911 -2.523 1.00 0.00 H new ATOM 0 HB2 LEU B 117 19.569 9.983 -3.513 1.00 0.00 H new ATOM 0 HB3 LEU B 117 20.501 10.225 -2.048 1.00 0.00 H new ATOM 0 HG LEU B 117 20.792 7.661 -3.543 1.00 0.00 H new ATOM 0 HD11 LEU B 117 22.612 8.768 -4.935 1.00 0.00 H new ATOM 0 HD12 LEU B 117 21.016 9.484 -5.262 1.00 0.00 H new ATOM 0 HD13 LEU B 117 22.173 10.333 -4.211 1.00 0.00 H new ATOM 0 HD21 LEU B 117 23.167 7.831 -2.804 1.00 0.00 H new ATOM 0 HD22 LEU B 117 22.800 9.392 -2.032 1.00 0.00 H new ATOM 0 HD23 LEU B 117 22.036 7.901 -1.432 1.00 0.00 H new ATOM 590 N VAL B 118 19.801 8.637 0.444 1.00 0.00 N ATOM 591 CA VAL B 118 20.255 8.040 1.714 1.00 0.00 C ATOM 592 C VAL B 118 19.263 6.989 2.229 1.00 0.00 C ATOM 593 O VAL B 118 19.690 5.961 2.758 1.00 0.00 O ATOM 594 CB VAL B 118 20.521 9.154 2.759 1.00 0.00 C ATOM 595 CG1 VAL B 118 20.625 8.654 4.201 1.00 0.00 C ATOM 596 CG2 VAL B 118 21.841 9.859 2.439 1.00 0.00 C ATOM 0 H VAL B 118 19.668 9.647 0.500 1.00 0.00 H new ATOM 0 HA VAL B 118 21.193 7.515 1.536 1.00 0.00 H new ATOM 0 HB VAL B 118 19.659 9.818 2.691 1.00 0.00 H new ATOM 0 HG11 VAL B 118 20.812 9.497 4.866 1.00 0.00 H new ATOM 0 HG12 VAL B 118 19.692 8.167 4.485 1.00 0.00 H new ATOM 0 HG13 VAL B 118 21.445 7.941 4.281 1.00 0.00 H new ATOM 0 HG21 VAL B 118 22.024 10.641 3.176 1.00 0.00 H new ATOM 0 HG22 VAL B 118 22.656 9.136 2.468 1.00 0.00 H new ATOM 0 HG23 VAL B 118 21.785 10.303 1.445 1.00 0.00 H new ATOM 606 N CYS B 119 17.956 7.200 2.035 1.00 0.00 N ATOM 607 CA CYS B 119 16.896 6.294 2.503 1.00 0.00 C ATOM 608 C CYS B 119 16.241 5.425 1.407 1.00 0.00 C ATOM 609 O CYS B 119 15.185 4.828 1.634 1.00 0.00 O ATOM 610 CB CYS B 119 15.896 7.107 3.325 1.00 0.00 C ATOM 611 SG CYS B 119 16.677 7.913 4.749 1.00 0.00 S ATOM 0 H CYS B 119 17.598 8.017 1.541 1.00 0.00 H new ATOM 0 HA CYS B 119 17.358 5.537 3.137 1.00 0.00 H new ATOM 0 HB2 CYS B 119 15.435 7.863 2.689 1.00 0.00 H new ATOM 0 HB3 CYS B 119 15.097 6.453 3.673 1.00 0.00 H new