USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 204 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0388 USER MOD Single : A 9 SER OG : rot -30:sc= 0.0392 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0268 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 14 N LYS A 2 22.758 22.649 -14.686 1.00 0.00 N ATOM 15 CA LYS A 2 24.104 23.224 -14.934 1.00 0.00 C ATOM 16 C LYS A 2 25.153 22.072 -14.836 1.00 0.00 C ATOM 17 O LYS A 2 25.155 21.298 -13.872 1.00 0.00 O ATOM 18 CB LYS A 2 24.383 24.329 -13.866 1.00 0.00 C ATOM 19 CG LYS A 2 25.601 25.256 -14.127 1.00 0.00 C ATOM 20 CD LYS A 2 26.014 26.250 -13.009 1.00 0.00 C ATOM 21 CE LYS A 2 25.219 27.571 -12.868 1.00 0.00 C ATOM 22 NZ LYS A 2 25.549 28.580 -13.895 1.00 0.00 N ATOM 0 HA LYS A 2 24.165 23.677 -15.924 1.00 0.00 H new ATOM 0 HB2 LYS A 2 23.493 24.952 -13.780 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.526 23.842 -12.901 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.461 24.623 -14.345 1.00 0.00 H new ATOM 0 HG3 LYS A 2 25.394 25.834 -15.028 1.00 0.00 H new ATOM 0 HD2 LYS A 2 25.953 25.723 -12.057 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.062 26.508 -13.164 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.153 27.349 -12.920 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.409 27.995 -11.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 24.979 29.435 -13.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.559 28.821 -13.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.342 28.195 -14.839 1.00 0.00 H new ATOM 36 N TYR A 3 26.076 22.068 -15.816 1.00 0.00 N ATOM 37 CA TYR A 3 27.321 21.289 -15.828 1.00 0.00 C ATOM 38 C TYR A 3 28.378 22.365 -15.492 1.00 0.00 C ATOM 39 O TYR A 3 28.590 23.299 -16.279 1.00 0.00 O ATOM 40 CB TYR A 3 27.532 20.595 -17.199 1.00 0.00 C ATOM 41 CG TYR A 3 27.713 21.383 -18.539 1.00 0.00 C ATOM 42 CD1 TYR A 3 26.765 22.295 -18.999 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.792 21.088 -19.365 1.00 0.00 C ATOM 44 CE1 TYR A 3 26.878 22.871 -20.248 1.00 0.00 C ATOM 45 CE2 TYR A 3 28.884 21.645 -20.626 1.00 0.00 C ATOM 46 CZ TYR A 3 27.933 22.538 -21.067 1.00 0.00 C ATOM 47 OH TYR A 3 28.043 23.103 -22.310 1.00 0.00 O ATOM 0 H TYR A 3 25.966 22.634 -16.657 1.00 0.00 H new ATOM 0 HA TYR A 3 27.351 20.457 -15.125 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.413 19.962 -17.092 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.679 19.932 -17.344 1.00 0.00 H new ATOM 0 HD1 TYR A 3 25.928 22.555 -18.368 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.565 20.418 -19.018 1.00 0.00 H new ATOM 0 HE1 TYR A 3 26.138 23.583 -20.583 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.708 21.378 -21.271 1.00 0.00 H new ATOM 0 HH TYR A 3 28.845 22.759 -22.756 1.00 0.00 H new ATOM 57 N GLU A 4 28.941 22.272 -14.272 1.00 0.00 N ATOM 58 CA GLU A 4 30.101 23.093 -13.852 1.00 0.00 C ATOM 59 C GLU A 4 31.230 22.049 -13.998 1.00 0.00 C ATOM 60 O GLU A 4 31.385 21.166 -13.143 1.00 0.00 O ATOM 61 CB GLU A 4 29.923 23.687 -12.431 1.00 0.00 C ATOM 62 CG GLU A 4 31.192 24.383 -11.896 1.00 0.00 C ATOM 63 CD GLU A 4 30.970 25.085 -10.565 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.535 26.257 -10.569 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.227 24.468 -9.509 1.00 0.00 O ATOM 0 H GLU A 4 28.610 21.631 -13.551 1.00 0.00 H new ATOM 0 HA GLU A 4 30.280 24.000 -14.429 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.102 24.404 -12.445 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.638 22.890 -11.745 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.985 23.643 -11.782 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.538 25.110 -12.631 1.00 0.00 H new ATOM 72 N TYR A 5 31.950 22.188 -15.124 1.00 0.00 N ATOM 73 CA TYR A 5 32.846 21.130 -15.610 1.00 0.00 C ATOM 74 C TYR A 5 34.267 21.713 -15.778 1.00 0.00 C ATOM 75 O TYR A 5 34.558 22.320 -16.813 1.00 0.00 O ATOM 76 CB TYR A 5 32.119 20.452 -16.834 1.00 0.00 C ATOM 77 CG TYR A 5 32.394 20.897 -18.292 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.912 22.111 -18.764 1.00 0.00 C ATOM 79 CD2 TYR A 5 33.014 20.035 -19.189 1.00 0.00 C ATOM 80 CE1 TYR A 5 32.035 22.442 -20.100 1.00 0.00 C ATOM 81 CE2 TYR A 5 33.098 20.358 -20.528 1.00 0.00 C ATOM 82 CZ TYR A 5 32.618 21.564 -20.985 1.00 0.00 C ATOM 83 OH TYR A 5 32.736 21.896 -22.309 1.00 0.00 O ATOM 0 H TYR A 5 31.928 23.021 -15.712 1.00 0.00 H new ATOM 0 HA TYR A 5 33.033 20.304 -14.924 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.341 19.386 -16.782 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.048 20.564 -16.666 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.438 22.801 -18.082 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.433 19.105 -18.835 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.671 23.396 -20.452 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.543 19.660 -21.222 1.00 0.00 H new ATOM 0 HH TYR A 5 33.172 21.163 -22.792 1.00 0.00 H new ATOM 93 N THR A 6 35.124 21.505 -14.742 1.00 0.00 N ATOM 94 CA THR A 6 36.556 21.898 -14.732 1.00 0.00 C ATOM 95 C THR A 6 37.359 20.824 -15.502 1.00 0.00 C ATOM 96 O THR A 6 37.365 19.655 -15.095 1.00 0.00 O ATOM 97 CB THR A 6 37.153 22.033 -13.284 1.00 0.00 C ATOM 98 OG1 THR A 6 36.491 21.190 -12.344 1.00 0.00 O ATOM 99 CG2 THR A 6 37.206 23.448 -12.717 1.00 0.00 C ATOM 0 H THR A 6 34.832 21.051 -13.876 1.00 0.00 H new ATOM 0 HA THR A 6 36.629 22.880 -15.200 1.00 0.00 H new ATOM 0 HB THR A 6 38.186 21.713 -13.424 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.896 21.306 -11.459 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.635 23.423 -11.715 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.824 24.075 -13.360 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.198 23.859 -12.670 1.00 0.00 H new ATOM 107 N ILE A 7 38.060 21.265 -16.570 1.00 0.00 N ATOM 108 CA ILE A 7 38.928 20.393 -17.412 1.00 0.00 C ATOM 109 C ILE A 7 40.354 20.514 -16.730 1.00 0.00 C ATOM 110 O ILE A 7 40.882 21.631 -16.831 1.00 0.00 O ATOM 111 CB ILE A 7 38.923 20.657 -18.971 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.542 20.937 -19.661 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.710 19.550 -19.757 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.422 19.889 -19.695 1.00 0.00 C ATOM 0 H ILE A 7 38.044 22.237 -16.878 1.00 0.00 H new ATOM 0 HA ILE A 7 38.541 19.374 -17.423 1.00 0.00 H new ATOM 0 HB ILE A 7 39.441 21.614 -19.033 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.127 21.825 -19.184 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.756 21.202 -20.696 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.681 19.771 -20.824 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.746 19.530 -19.419 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.251 18.578 -19.575 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.559 20.296 -20.222 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.775 18.996 -20.211 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.136 19.629 -18.676 1.00 0.00 H new ATOM 140 N SER A 9 41.969 21.889 -14.059 1.00 0.00 N ATOM 141 CA SER A 9 41.457 22.908 -13.090 1.00 0.00 C ATOM 142 C SER A 9 40.754 24.129 -13.787 1.00 0.00 C ATOM 143 O SER A 9 40.449 25.126 -13.116 1.00 0.00 O ATOM 144 CB SER A 9 42.619 23.373 -12.187 1.00 0.00 C ATOM 145 OG SER A 9 43.617 24.024 -12.962 1.00 0.00 O ATOM 0 HA SER A 9 40.683 22.434 -12.486 1.00 0.00 H new ATOM 0 HB2 SER A 9 42.244 24.052 -11.421 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.052 22.517 -11.670 1.00 0.00 H new ATOM 0 HG SER A 9 43.624 23.649 -13.867 1.00 0.00 H new ATOM 151 N TYR A 10 40.474 24.041 -15.114 1.00 0.00 N ATOM 152 CA TYR A 10 40.022 25.173 -15.953 1.00 0.00 C ATOM 153 C TYR A 10 38.481 25.088 -16.026 1.00 0.00 C ATOM 154 O TYR A 10 37.953 24.185 -16.689 1.00 0.00 O ATOM 155 CB TYR A 10 40.668 25.082 -17.374 1.00 0.00 C ATOM 156 CG TYR A 10 40.668 26.429 -18.130 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.539 26.857 -18.822 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.786 27.253 -18.089 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.527 28.080 -19.460 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.768 28.477 -18.732 1.00 0.00 C ATOM 161 CZ TYR A 10 40.643 28.889 -19.418 1.00 0.00 C ATOM 162 OH TYR A 10 40.630 30.108 -20.042 1.00 0.00 O ATOM 0 H TYR A 10 40.558 23.168 -15.634 1.00 0.00 H new ATOM 0 HA TYR A 10 40.326 26.130 -15.529 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.694 24.727 -17.277 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.129 24.341 -17.964 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.664 26.225 -18.860 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.670 26.937 -17.554 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.644 28.404 -19.992 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.639 29.114 -18.697 1.00 0.00 H new ATOM 0 HH TYR A 10 41.495 30.550 -19.914 1.00 0.00 H new ATOM 172 N THR A 11 37.772 26.011 -15.336 1.00 0.00 N ATOM 173 CA THR A 11 36.298 25.925 -15.134 1.00 0.00 C ATOM 174 C THR A 11 35.578 26.493 -16.395 1.00 0.00 C ATOM 175 O THR A 11 35.888 27.603 -16.842 1.00 0.00 O ATOM 176 CB THR A 11 35.871 26.670 -13.827 1.00 0.00 C ATOM 177 OG1 THR A 11 36.808 26.471 -12.772 1.00 0.00 O ATOM 178 CG2 THR A 11 34.499 26.279 -13.245 1.00 0.00 C ATOM 0 H THR A 11 38.197 26.832 -14.905 1.00 0.00 H new ATOM 0 HA THR A 11 36.003 24.883 -15.008 1.00 0.00 H new ATOM 0 HB THR A 11 35.823 27.706 -14.163 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.508 26.953 -11.973 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.309 26.858 -12.341 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.720 26.485 -13.979 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.496 25.216 -13.002 1.00 0.00 H new ATOM 186 N PHE A 12 34.608 25.709 -16.889 1.00 0.00 N ATOM 187 CA PHE A 12 33.676 26.115 -17.972 1.00 0.00 C ATOM 188 C PHE A 12 32.256 25.849 -17.399 1.00 0.00 C ATOM 189 O PHE A 12 32.011 24.780 -16.820 1.00 0.00 O ATOM 190 CB PHE A 12 33.861 25.253 -19.241 1.00 0.00 C ATOM 191 CG PHE A 12 35.225 25.250 -19.975 1.00 0.00 C ATOM 192 CD1 PHE A 12 36.262 24.457 -19.491 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.399 25.916 -21.183 1.00 0.00 C ATOM 194 CE1 PHE A 12 37.427 24.316 -20.212 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.572 25.767 -21.900 1.00 0.00 C ATOM 196 CZ PHE A 12 37.579 24.956 -21.418 1.00 0.00 C ATOM 0 H PHE A 12 34.440 24.762 -16.549 1.00 0.00 H new ATOM 0 HA PHE A 12 33.848 27.153 -18.258 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.635 24.222 -18.970 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.105 25.566 -19.961 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.152 23.949 -18.544 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.614 26.553 -21.563 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.225 23.699 -19.827 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.700 26.286 -22.838 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.486 24.824 -21.989 1.00 0.00 H new ATOM 206 N ARG A 13 31.332 26.801 -17.598 1.00 0.00 N ATOM 207 CA ARG A 13 29.998 26.788 -16.921 1.00 0.00 C ATOM 208 C ARG A 13 28.923 27.048 -18.007 1.00 0.00 C ATOM 209 O ARG A 13 28.993 28.069 -18.703 1.00 0.00 O ATOM 210 CB ARG A 13 29.866 27.830 -15.777 1.00 0.00 C ATOM 211 CG ARG A 13 30.859 27.710 -14.592 1.00 0.00 C ATOM 212 CD ARG A 13 30.607 28.708 -13.455 1.00 0.00 C ATOM 213 NE ARG A 13 31.614 28.518 -12.380 1.00 0.00 N ATOM 214 CZ ARG A 13 31.811 29.330 -11.310 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.130 30.451 -11.030 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.763 28.982 -10.464 1.00 0.00 N ATOM 0 H ARG A 13 31.471 27.597 -18.221 1.00 0.00 H new ATOM 0 HA ARG A 13 29.868 25.817 -16.444 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.976 28.824 -16.211 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.854 27.767 -15.377 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.807 26.698 -14.190 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.873 27.852 -14.967 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.659 29.728 -13.837 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.603 28.568 -13.053 1.00 0.00 H new ATOM 0 HE ARG A 13 32.216 27.698 -12.453 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.384 30.763 -11.651 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.358 30.991 -10.196 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.310 28.137 -10.631 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.952 29.558 -9.644 1.00 0.00 H new ATOM 230 N GLY A 14 27.947 26.123 -18.118 1.00 0.00 N ATOM 231 CA GLY A 14 26.843 26.197 -19.112 1.00 0.00 C ATOM 232 C GLY A 14 25.441 25.687 -18.604 1.00 0.00 C ATOM 233 O GLY A 14 25.424 25.222 -17.455 1.00 0.00 O ATOM 0 H GLY A 14 27.898 25.298 -17.520 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.738 27.232 -19.437 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.127 25.615 -19.989 1.00 0.00 H new ATOM 237 N PRO A 15 24.252 25.731 -19.325 1.00 0.00 N ATOM 238 CA PRO A 15 22.926 25.313 -18.750 1.00 0.00 C ATOM 239 C PRO A 15 22.399 23.888 -19.171 1.00 0.00 C ATOM 240 O PRO A 15 21.229 23.682 -19.524 1.00 0.00 O ATOM 241 CB PRO A 15 22.104 26.495 -19.292 1.00 0.00 C ATOM 242 CG PRO A 15 22.751 26.978 -20.604 1.00 0.00 C ATOM 243 CD PRO A 15 24.057 26.196 -20.726 1.00 0.00 C ATOM 0 HA PRO A 15 22.912 25.160 -17.671 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.072 26.190 -19.468 1.00 0.00 H new ATOM 0 HB3 PRO A 15 22.077 27.304 -18.562 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.099 26.788 -21.456 1.00 0.00 H new ATOM 0 HG3 PRO A 15 22.937 28.052 -20.578 1.00 0.00 H new ATOM 0 HD2 PRO A 15 23.975 25.365 -21.427 1.00 0.00 H new ATOM 0 HD3 PRO A 15 24.880 26.822 -21.069 1.00 0.00 H new ATOM 251 N GLY A 16 23.353 22.956 -19.124 1.00 0.00 N ATOM 252 CA GLY A 16 23.243 21.625 -19.744 1.00 0.00 C ATOM 253 C GLY A 16 23.937 20.515 -18.942 1.00 0.00 C ATOM 254 O GLY A 16 24.448 20.739 -17.837 1.00 0.00 O ATOM 0 H GLY A 16 24.242 23.104 -18.646 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.189 21.373 -19.860 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.674 21.663 -20.745 1.00 0.00 H new ATOM 258 N CYS A 17 23.941 19.296 -19.531 1.00 0.00 N ATOM 259 CA CYS A 17 24.758 18.143 -19.046 1.00 0.00 C ATOM 260 C CYS A 17 25.088 17.235 -20.298 1.00 0.00 C ATOM 261 O CYS A 17 24.365 16.242 -20.467 1.00 0.00 O ATOM 262 CB CYS A 17 24.195 17.425 -17.787 1.00 0.00 C ATOM 263 SG CYS A 17 25.114 15.942 -17.384 1.00 0.00 S ATOM 0 H CYS A 17 23.381 19.078 -20.355 1.00 0.00 H new ATOM 0 HA CYS A 17 25.702 18.499 -18.633 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.222 18.109 -16.939 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.149 17.168 -17.955 1.00 0.00 H new ATOM 268 N PRO A 18 26.144 17.472 -21.172 1.00 0.00 N ATOM 269 CA PRO A 18 26.587 16.489 -22.203 1.00 0.00 C ATOM 270 C PRO A 18 27.462 15.337 -21.598 1.00 0.00 C ATOM 271 O PRO A 18 27.975 15.482 -20.480 1.00 0.00 O ATOM 272 CB PRO A 18 27.313 17.409 -23.208 1.00 0.00 C ATOM 273 CG PRO A 18 27.907 18.575 -22.417 1.00 0.00 C ATOM 274 CD PRO A 18 26.958 18.720 -21.234 1.00 0.00 C ATOM 0 HA PRO A 18 25.785 15.918 -22.670 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.097 16.862 -23.732 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.619 17.773 -23.965 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.925 18.362 -22.091 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.947 19.486 -23.014 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.515 18.863 -20.308 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.317 19.593 -21.359 1.00 0.00 H new ATOM 282 N THR A 19 27.654 14.220 -22.350 1.00 0.00 N ATOM 283 CA THR A 19 28.522 13.076 -21.917 1.00 0.00 C ATOM 284 C THR A 19 30.043 13.457 -21.975 1.00 0.00 C ATOM 285 O THR A 19 30.481 14.113 -22.927 1.00 0.00 O ATOM 286 CB THR A 19 28.150 11.735 -22.614 1.00 0.00 C ATOM 287 OG1 THR A 19 28.807 10.698 -21.900 1.00 0.00 O ATOM 288 CG2 THR A 19 28.471 11.525 -24.106 1.00 0.00 C ATOM 0 H THR A 19 27.220 14.082 -23.263 1.00 0.00 H new ATOM 0 HA THR A 19 28.316 12.880 -20.865 1.00 0.00 H new ATOM 0 HB THR A 19 27.060 11.741 -22.593 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.595 9.833 -22.310 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.139 10.533 -24.414 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.955 12.280 -24.699 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.546 11.612 -24.263 1.00 0.00 H new ATOM 296 N LEU A 20 30.784 13.047 -20.929 1.00 0.00 N ATOM 297 CA LEU A 20 32.182 13.500 -20.653 1.00 0.00 C ATOM 298 C LEU A 20 32.941 12.337 -19.974 1.00 0.00 C ATOM 299 O LEU A 20 32.482 11.811 -18.953 1.00 0.00 O ATOM 300 CB LEU A 20 32.206 14.777 -19.729 1.00 0.00 C ATOM 301 CG LEU A 20 31.769 16.146 -20.389 1.00 0.00 C ATOM 302 CD1 LEU A 20 31.149 17.140 -19.382 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.901 16.854 -21.189 1.00 0.00 C ATOM 0 H LEU A 20 30.435 12.384 -20.237 1.00 0.00 H new ATOM 0 HA LEU A 20 32.661 13.774 -21.593 1.00 0.00 H new ATOM 0 HB2 LEU A 20 31.556 14.590 -18.874 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.217 14.895 -19.340 1.00 0.00 H new ATOM 0 HG LEU A 20 30.998 15.848 -21.100 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.872 18.058 -19.901 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.262 16.695 -18.931 1.00 0.00 H new ATOM 0 HD13 LEU A 20 31.876 17.369 -18.603 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.521 17.785 -21.610 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.736 17.071 -20.523 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.239 16.203 -21.995 1.00 0.00 H new ATOM 315 N LYS A 21 34.121 11.996 -20.537 1.00 0.00 N ATOM 316 CA LYS A 21 34.971 10.860 -20.112 1.00 0.00 C ATOM 317 C LYS A 21 35.569 10.948 -18.645 1.00 0.00 C ATOM 318 O LYS A 21 35.607 12.086 -18.157 1.00 0.00 O ATOM 319 CB LYS A 21 36.098 10.632 -21.184 1.00 0.00 C ATOM 320 CG LYS A 21 35.776 9.776 -22.447 1.00 0.00 C ATOM 321 CD LYS A 21 34.827 10.332 -23.539 1.00 0.00 C ATOM 322 CE LYS A 21 35.437 11.315 -24.555 1.00 0.00 C ATOM 323 NZ LYS A 21 34.420 11.745 -25.527 1.00 0.00 N ATOM 0 H LYS A 21 34.519 12.516 -21.319 1.00 0.00 H new ATOM 0 HA LYS A 21 34.308 9.996 -20.056 1.00 0.00 H new ATOM 0 HB2 LYS A 21 36.430 11.612 -21.526 1.00 0.00 H new ATOM 0 HB3 LYS A 21 36.944 10.167 -20.678 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.725 9.542 -22.930 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.354 8.833 -22.100 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.412 9.488 -24.090 1.00 0.00 H new ATOM 0 HD3 LYS A 21 33.994 10.830 -23.043 1.00 0.00 H new ATOM 0 HE2 LYS A 21 35.841 12.183 -24.034 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.269 10.840 -25.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 34.847 12.408 -26.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 34.054 10.915 -26.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 33.639 12.216 -25.027 1.00 0.00 H new ATOM 337 N PRO A 22 36.064 9.870 -17.911 1.00 0.00 N ATOM 338 CA PRO A 22 36.600 10.005 -16.525 1.00 0.00 C ATOM 339 C PRO A 22 37.941 10.799 -16.453 1.00 0.00 C ATOM 340 O PRO A 22 38.764 10.698 -17.370 1.00 0.00 O ATOM 341 CB PRO A 22 36.712 8.549 -16.041 1.00 0.00 C ATOM 342 CG PRO A 22 36.864 7.690 -17.296 1.00 0.00 C ATOM 343 CD PRO A 22 36.055 8.444 -18.344 1.00 0.00 C ATOM 0 HA PRO A 22 35.952 10.602 -15.883 1.00 0.00 H new ATOM 0 HB2 PRO A 22 37.569 8.424 -15.378 1.00 0.00 H new ATOM 0 HB3 PRO A 22 35.827 8.258 -15.476 1.00 0.00 H new ATOM 0 HG2 PRO A 22 37.909 7.591 -17.590 1.00 0.00 H new ATOM 0 HG3 PRO A 22 36.480 6.682 -17.141 1.00 0.00 H new ATOM 0 HD2 PRO A 22 36.497 8.333 -19.334 1.00 0.00 H new ATOM 0 HD3 PRO A 22 35.037 8.059 -18.404 1.00 0.00 H new ATOM 361 N ILE A 24 37.595 14.481 -15.673 1.00 0.00 N ATOM 362 CA ILE A 24 37.011 15.862 -15.598 1.00 0.00 C ATOM 363 C ILE A 24 36.045 15.820 -14.361 1.00 0.00 C ATOM 364 O ILE A 24 35.211 14.910 -14.250 1.00 0.00 O ATOM 365 CB ILE A 24 36.317 16.332 -16.941 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.244 16.287 -18.228 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.643 17.758 -16.842 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.536 16.134 -19.580 1.00 0.00 C ATOM 0 HA ILE A 24 37.785 16.619 -15.469 1.00 0.00 H new ATOM 0 HB ILE A 24 35.539 15.579 -17.071 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.835 17.203 -18.255 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.944 15.459 -18.115 1.00 0.00 H new ATOM 0 HG21 ILE A 24 35.188 18.013 -17.799 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.876 17.745 -16.068 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.400 18.501 -16.591 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.277 16.117 -20.379 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.969 15.203 -19.591 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.858 16.974 -19.733 1.00 0.00 H new ATOM 380 N THR A 25 36.130 16.865 -13.511 1.00 0.00 N ATOM 381 CA THR A 25 35.215 17.061 -12.352 1.00 0.00 C ATOM 382 C THR A 25 33.964 17.867 -12.862 1.00 0.00 C ATOM 383 O THR A 25 33.923 19.102 -12.911 1.00 0.00 O ATOM 384 CB THR A 25 35.974 17.722 -11.197 1.00 0.00 C ATOM 385 OG1 THR A 25 37.277 17.175 -11.008 1.00 0.00 O ATOM 386 CG2 THR A 25 35.310 17.770 -9.809 1.00 0.00 C ATOM 0 H THR A 25 36.832 17.599 -13.603 1.00 0.00 H new ATOM 0 HA THR A 25 34.850 16.117 -11.947 1.00 0.00 H new ATOM 0 HB THR A 25 35.991 18.748 -11.564 1.00 0.00 H new ATOM 0 HG1 THR A 25 37.718 17.632 -10.262 1.00 0.00 H new ATOM 0 HG21 THR A 25 35.975 18.269 -9.104 1.00 0.00 H new ATOM 0 HG22 THR A 25 34.371 18.320 -9.874 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.113 16.755 -9.465 1.00 0.00 H new ATOM 394 N VAL A 26 32.990 17.049 -13.215 1.00 0.00 N ATOM 395 CA VAL A 26 31.743 17.431 -13.936 1.00 0.00 C ATOM 396 C VAL A 26 30.669 17.375 -12.800 1.00 0.00 C ATOM 397 O VAL A 26 30.465 16.307 -12.205 1.00 0.00 O ATOM 398 CB VAL A 26 31.433 16.465 -15.151 1.00 0.00 C ATOM 399 CG1 VAL A 26 30.156 16.864 -15.960 1.00 0.00 C ATOM 400 CG2 VAL A 26 32.572 16.249 -16.191 1.00 0.00 C ATOM 0 H VAL A 26 33.027 16.051 -13.008 1.00 0.00 H new ATOM 0 HA VAL A 26 31.792 18.409 -14.415 1.00 0.00 H new ATOM 0 HB VAL A 26 31.291 15.528 -14.613 1.00 0.00 H new ATOM 0 HG11 VAL A 26 30.007 16.157 -16.776 1.00 0.00 H new ATOM 0 HG12 VAL A 26 29.288 16.846 -15.301 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.282 17.867 -16.367 1.00 0.00 H new ATOM 0 HG21 VAL A 26 32.229 15.567 -16.970 1.00 0.00 H new ATOM 0 HG22 VAL A 26 32.842 17.205 -16.639 1.00 0.00 H new ATOM 0 HG23 VAL A 26 33.443 15.823 -15.693 1.00 0.00 H new ATOM 410 N ARG A 27 29.982 18.510 -12.553 1.00 0.00 N ATOM 411 CA ARG A 27 28.814 18.572 -11.621 1.00 0.00 C ATOM 412 C ARG A 27 27.560 18.793 -12.507 1.00 0.00 C ATOM 413 O ARG A 27 27.142 19.918 -12.802 1.00 0.00 O ATOM 414 CB ARG A 27 29.012 19.642 -10.502 1.00 0.00 C ATOM 415 CG ARG A 27 29.846 19.153 -9.294 1.00 0.00 C ATOM 416 CD ARG A 27 30.085 20.216 -8.215 1.00 0.00 C ATOM 417 NE ARG A 27 30.875 19.633 -7.097 1.00 0.00 N ATOM 418 CZ ARG A 27 32.198 19.823 -6.848 1.00 0.00 C ATOM 419 NH1 ARG A 27 33.038 20.576 -7.573 1.00 0.00 N ATOM 420 NH2 ARG A 27 32.703 19.208 -5.795 1.00 0.00 N ATOM 0 H ARG A 27 30.210 19.406 -12.984 1.00 0.00 H new ATOM 0 HA ARG A 27 28.697 17.646 -11.059 1.00 0.00 H new ATOM 0 HB2 ARG A 27 29.498 20.517 -10.934 1.00 0.00 H new ATOM 0 HB3 ARG A 27 28.033 19.964 -10.146 1.00 0.00 H new ATOM 0 HG2 ARG A 27 29.340 18.300 -8.841 1.00 0.00 H new ATOM 0 HG3 ARG A 27 30.811 18.796 -9.655 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.616 21.067 -8.642 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.131 20.589 -7.842 1.00 0.00 H new ATOM 0 HE ARG A 27 30.371 19.027 -6.449 1.00 0.00 H new ATOM 0 HH11 ARG A 27 32.697 21.071 -8.397 1.00 0.00 H new ATOM 0 HH12 ARG A 27 34.018 20.654 -7.300 1.00 0.00 H new ATOM 0 HH21 ARG A 27 32.106 18.623 -5.211 1.00 0.00 H new ATOM 0 HH22 ARG A 27 33.691 19.318 -5.565 1.00 0.00 H new ATOM 434 N CYS A 28 27.006 17.635 -12.903 1.00 0.00 N ATOM 435 CA CYS A 28 25.939 17.495 -13.928 1.00 0.00 C ATOM 436 C CYS A 28 24.553 17.831 -13.338 1.00 0.00 C ATOM 437 O CYS A 28 24.182 17.310 -12.282 1.00 0.00 O ATOM 438 CB CYS A 28 25.997 16.028 -14.408 1.00 0.00 C ATOM 439 SG CYS A 28 24.664 15.497 -15.498 1.00 0.00 S ATOM 0 H CYS A 28 27.292 16.738 -12.511 1.00 0.00 H new ATOM 0 HA CYS A 28 26.094 18.188 -14.755 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.944 15.873 -14.924 1.00 0.00 H new ATOM 0 HB3 CYS A 28 26.002 15.380 -13.531 1.00 0.00 H new