USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 229 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 ILE C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.109 USER MOD Single : A 2 LYS NZ :NH3+ -169:sc=-0.000508 (180deg=-0.216) 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= 0.0476 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0505 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 1 N SER A 1 19.369 23.642 -14.715 1.00 0.00 N ATOM 2 CA SER A 1 20.268 22.566 -15.169 1.00 0.00 C ATOM 3 C SER A 1 21.596 23.207 -15.623 1.00 0.00 C ATOM 4 O SER A 1 21.595 24.033 -16.547 1.00 0.00 O ATOM 5 CB SER A 1 19.601 21.792 -16.314 1.00 0.00 C ATOM 6 OG SER A 1 18.414 21.156 -15.861 1.00 0.00 O ATOM 0 H1 SER A 1 18.466 23.231 -14.404 1.00 0.00 H new ATOM 0 H2 SER A 1 19.809 24.151 -13.922 1.00 0.00 H new ATOM 0 H3 SER A 1 19.197 24.304 -15.498 1.00 0.00 H new ATOM 0 HA SER A 1 20.470 21.860 -14.363 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.366 22.473 -17.132 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.292 21.047 -16.708 1.00 0.00 H new ATOM 0 HG SER A 1 18.000 20.668 -16.604 1.00 0.00 H new ATOM 14 N LYS A 2 22.714 22.843 -14.948 1.00 0.00 N ATOM 15 CA LYS A 2 24.088 23.340 -15.271 1.00 0.00 C ATOM 16 C LYS A 2 25.150 22.244 -14.968 1.00 0.00 C ATOM 17 O LYS A 2 25.095 21.610 -13.907 1.00 0.00 O ATOM 18 CB LYS A 2 24.445 24.714 -14.597 1.00 0.00 C ATOM 19 CG LYS A 2 24.525 24.897 -13.051 1.00 0.00 C ATOM 20 CD LYS A 2 25.861 24.470 -12.393 1.00 0.00 C ATOM 21 CE LYS A 2 25.860 24.629 -10.863 1.00 0.00 C ATOM 22 NZ LYS A 2 27.151 24.207 -10.297 1.00 0.00 N ATOM 0 H LYS A 2 22.695 22.195 -14.161 1.00 0.00 H new ATOM 0 HA LYS A 2 24.099 23.547 -16.341 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.414 25.014 -14.996 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.714 25.437 -14.958 1.00 0.00 H new ATOM 0 HG2 LYS A 2 24.345 25.947 -12.818 1.00 0.00 H new ATOM 0 HG3 LYS A 2 23.717 24.326 -12.594 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.066 23.429 -12.644 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.672 25.065 -12.813 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.664 25.669 -10.600 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.055 24.034 -10.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.072 24.143 -9.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.412 23.277 -10.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.883 24.902 -10.546 1.00 0.00 H new ATOM 36 N TYR A 3 26.127 22.086 -15.890 1.00 0.00 N ATOM 37 CA TYR A 3 27.376 21.334 -15.675 1.00 0.00 C ATOM 38 C TYR A 3 28.411 22.370 -15.178 1.00 0.00 C ATOM 39 O TYR A 3 28.611 23.411 -15.821 1.00 0.00 O ATOM 40 CB TYR A 3 27.857 20.679 -17.000 1.00 0.00 C ATOM 41 CG TYR A 3 28.196 21.447 -18.327 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.812 22.758 -18.615 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.836 20.724 -19.330 1.00 0.00 C ATOM 44 CE1 TYR A 3 28.036 23.312 -19.859 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.038 21.274 -20.581 1.00 0.00 C ATOM 46 CZ TYR A 3 28.644 22.567 -20.845 1.00 0.00 C ATOM 47 OH TYR A 3 28.855 23.111 -22.084 1.00 0.00 O ATOM 0 H TYR A 3 26.063 22.489 -16.825 1.00 0.00 H new ATOM 0 HA TYR A 3 27.237 20.527 -14.955 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.756 20.118 -16.744 1.00 0.00 H new ATOM 0 HB3 TYR A 3 27.091 19.951 -17.266 1.00 0.00 H new ATOM 0 HD1 TYR A 3 27.331 23.350 -17.850 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.179 19.720 -19.127 1.00 0.00 H new ATOM 0 HE1 TYR A 3 27.735 24.330 -20.059 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.508 20.687 -21.356 1.00 0.00 H new ATOM 0 HH TYR A 3 29.295 22.452 -22.660 1.00 0.00 H new ATOM 57 N GLU A 4 29.014 22.091 -14.010 1.00 0.00 N ATOM 58 CA GLU A 4 30.191 22.850 -13.519 1.00 0.00 C ATOM 59 C GLU A 4 31.311 21.822 -13.802 1.00 0.00 C ATOM 60 O GLU A 4 31.513 20.896 -13.003 1.00 0.00 O ATOM 61 CB GLU A 4 30.007 23.313 -12.050 1.00 0.00 C ATOM 62 CG GLU A 4 31.288 23.874 -11.403 1.00 0.00 C ATOM 63 CD GLU A 4 31.049 24.450 -10.016 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.376 25.498 -9.907 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.532 23.858 -9.026 1.00 0.00 O ATOM 0 H GLU A 4 28.710 21.346 -13.383 1.00 0.00 H new ATOM 0 HA GLU A 4 30.396 23.810 -13.993 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.231 24.077 -12.016 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.652 22.471 -11.456 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.033 23.081 -11.338 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.704 24.650 -12.046 1.00 0.00 H new ATOM 72 N TYR A 5 31.973 22.014 -14.961 1.00 0.00 N ATOM 73 CA TYR A 5 32.865 20.991 -15.532 1.00 0.00 C ATOM 74 C TYR A 5 34.255 21.631 -15.748 1.00 0.00 C ATOM 75 O TYR A 5 34.488 22.259 -16.786 1.00 0.00 O ATOM 76 CB TYR A 5 32.117 20.322 -16.751 1.00 0.00 C ATOM 77 CG TYR A 5 32.376 20.723 -18.230 1.00 0.00 C ATOM 78 CD1 TYR A 5 32.062 21.994 -18.697 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.796 19.767 -19.152 1.00 0.00 C ATOM 80 CE1 TYR A 5 32.150 22.288 -20.045 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.864 20.063 -20.499 1.00 0.00 C ATOM 82 CZ TYR A 5 32.542 21.324 -20.946 1.00 0.00 C ATOM 83 OH TYR A 5 32.635 21.625 -22.279 1.00 0.00 O ATOM 0 H TYR A 5 31.905 22.867 -15.517 1.00 0.00 H new ATOM 0 HA TYR A 5 33.088 20.143 -14.884 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.311 19.252 -16.683 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.051 20.464 -16.575 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.747 22.758 -18.001 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.072 18.781 -18.809 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.909 23.281 -20.394 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.170 19.303 -21.203 1.00 0.00 H new ATOM 0 HH TYR A 5 32.926 20.831 -22.774 1.00 0.00 H new ATOM 93 N THR A 6 35.151 21.452 -14.743 1.00 0.00 N ATOM 94 CA THR A 6 36.569 21.898 -14.776 1.00 0.00 C ATOM 95 C THR A 6 37.389 20.853 -15.566 1.00 0.00 C ATOM 96 O THR A 6 37.407 19.674 -15.189 1.00 0.00 O ATOM 97 CB THR A 6 37.206 22.032 -13.344 1.00 0.00 C ATOM 98 OG1 THR A 6 36.576 21.184 -12.387 1.00 0.00 O ATOM 99 CG2 THR A 6 37.266 23.443 -12.771 1.00 0.00 C ATOM 0 H THR A 6 34.904 20.985 -13.871 1.00 0.00 H new ATOM 0 HA THR A 6 36.589 22.883 -15.242 1.00 0.00 H new ATOM 0 HB THR A 6 38.235 21.719 -13.519 1.00 0.00 H new ATOM 0 HG1 THR A 6 37.006 21.300 -11.514 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.723 23.415 -11.782 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.861 24.077 -13.428 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.257 23.847 -12.693 1.00 0.00 H new ATOM 107 N ILE A 7 38.097 21.324 -16.615 1.00 0.00 N ATOM 108 CA ILE A 7 38.928 20.459 -17.499 1.00 0.00 C ATOM 109 C ILE A 7 40.368 20.570 -16.872 1.00 0.00 C ATOM 110 O ILE A 7 40.921 21.665 -17.041 1.00 0.00 O ATOM 111 CB ILE A 7 38.835 20.708 -19.058 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.437 21.081 -19.661 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.481 19.539 -19.876 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.179 20.258 -19.350 1.00 0.00 C ATOM 0 H ILE A 7 38.113 22.310 -16.877 1.00 0.00 H new ATOM 0 HA ILE A 7 38.551 19.436 -17.506 1.00 0.00 H new ATOM 0 HB ILE A 7 39.414 21.625 -19.167 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.226 22.107 -19.359 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.552 21.085 -20.745 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.396 19.750 -20.942 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.533 19.445 -19.608 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.964 18.607 -19.648 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.324 20.690 -19.869 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.325 19.231 -19.684 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.994 20.268 -18.276 1.00 0.00 H new HETATM 126 N DPR A 8 40.966 19.589 -16.099 1.00 0.00 N HETATM 127 CA DPR A 8 42.219 19.829 -15.337 1.00 0.00 C HETATM 128 CB DPR A 8 42.769 18.403 -15.163 1.00 0.00 C HETATM 129 CG DPR A 8 41.562 17.459 -15.148 1.00 0.00 C HETATM 130 CD DPR A 8 40.523 18.170 -16.011 1.00 0.00 C HETATM 131 C DPR A 8 41.914 20.629 -14.028 1.00 0.00 C HETATM 132 O DPR A 8 41.598 20.063 -12.974 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.816 16.480 -15.555 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.195 17.297 -14.134 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.531 18.098 -15.566 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.462 17.718 -17.001 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.448 18.149 -15.977 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.337 18.319 -14.236 1.00 0.00 H new HETATM 0 HA DPR A 8 42.966 20.462 -15.817 1.00 0.00 H new ATOM 140 N SER A 9 41.968 21.969 -14.181 1.00 0.00 N ATOM 141 CA SER A 9 41.472 22.963 -13.180 1.00 0.00 C ATOM 142 C SER A 9 40.680 24.159 -13.815 1.00 0.00 C ATOM 143 O SER A 9 40.280 25.074 -13.081 1.00 0.00 O ATOM 144 CB SER A 9 42.666 23.482 -12.354 1.00 0.00 C ATOM 145 OG SER A 9 43.587 24.171 -13.188 1.00 0.00 O ATOM 0 H SER A 9 42.362 22.407 -15.014 1.00 0.00 H new ATOM 0 HA SER A 9 40.757 22.447 -12.540 1.00 0.00 H new ATOM 0 HB2 SER A 9 42.310 24.148 -11.568 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.166 22.647 -11.862 1.00 0.00 H new ATOM 0 HG SER A 9 44.338 24.495 -12.648 1.00 0.00 H new ATOM 151 N TYR A 10 40.437 24.145 -15.151 1.00 0.00 N ATOM 152 CA TYR A 10 39.917 25.298 -15.916 1.00 0.00 C ATOM 153 C TYR A 10 38.380 25.154 -16.011 1.00 0.00 C ATOM 154 O TYR A 10 37.897 24.244 -16.698 1.00 0.00 O ATOM 155 CB TYR A 10 40.584 25.333 -17.330 1.00 0.00 C ATOM 156 CG TYR A 10 40.506 26.721 -18.002 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.367 27.101 -18.706 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.539 27.638 -17.835 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.249 28.385 -19.198 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.419 28.915 -18.346 1.00 0.00 C ATOM 161 CZ TYR A 10 40.277 29.289 -19.024 1.00 0.00 C ATOM 162 OH TYR A 10 40.153 30.567 -19.503 1.00 0.00 O ATOM 0 H TYR A 10 40.600 23.321 -15.730 1.00 0.00 H new ATOM 0 HA TYR A 10 40.155 26.239 -15.420 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.629 25.038 -17.239 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.100 24.597 -17.972 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.572 26.388 -18.868 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.435 27.351 -17.305 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.351 28.683 -19.720 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.223 29.624 -18.214 1.00 0.00 H new ATOM 0 HH TYR A 10 40.965 31.074 -19.296 1.00 0.00 H new ATOM 172 N THR A 11 37.635 26.040 -15.313 1.00 0.00 N ATOM 173 CA THR A 11 36.162 25.907 -15.122 1.00 0.00 C ATOM 174 C THR A 11 35.414 26.508 -16.354 1.00 0.00 C ATOM 175 O THR A 11 35.785 27.580 -16.850 1.00 0.00 O ATOM 176 CB THR A 11 35.720 26.593 -13.780 1.00 0.00 C ATOM 177 OG1 THR A 11 36.680 26.422 -12.741 1.00 0.00 O ATOM 178 CG2 THR A 11 34.376 26.118 -13.197 1.00 0.00 C ATOM 0 H THR A 11 38.030 26.867 -14.865 1.00 0.00 H new ATOM 0 HA THR A 11 35.899 24.852 -15.049 1.00 0.00 H new ATOM 0 HB THR A 11 35.621 27.635 -14.085 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.364 26.866 -11.927 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.170 26.657 -12.272 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.579 26.312 -13.915 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.426 25.049 -12.991 1.00 0.00 H new ATOM 186 N PHE A 12 34.332 25.818 -16.760 1.00 0.00 N ATOM 187 CA PHE A 12 33.353 26.324 -17.756 1.00 0.00 C ATOM 188 C PHE A 12 31.945 26.011 -17.183 1.00 0.00 C ATOM 189 O PHE A 12 31.695 24.869 -16.771 1.00 0.00 O ATOM 190 CB PHE A 12 33.475 25.661 -19.155 1.00 0.00 C ATOM 191 CG PHE A 12 34.843 25.540 -19.887 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.604 26.656 -20.226 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.296 24.283 -20.282 1.00 0.00 C ATOM 194 CE1 PHE A 12 36.790 26.511 -20.921 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.466 24.154 -20.997 1.00 0.00 C ATOM 196 CZ PHE A 12 37.228 25.258 -21.289 1.00 0.00 C ATOM 0 H PHE A 12 34.106 24.888 -16.408 1.00 0.00 H new ATOM 0 HA PHE A 12 33.539 27.387 -17.908 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.077 24.651 -19.061 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.807 26.206 -19.822 1.00 0.00 H new ATOM 0 HD1 PHE A 12 35.265 27.642 -19.944 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.725 23.403 -20.025 1.00 0.00 H new ATOM 0 HE1 PHE A 12 37.375 27.382 -21.176 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.786 23.178 -21.330 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.169 25.144 -21.806 1.00 0.00 H new ATOM 206 N ARG A 13 31.037 27.000 -17.204 1.00 0.00 N ATOM 207 CA ARG A 13 29.714 26.894 -16.513 1.00 0.00 C ATOM 208 C ARG A 13 28.646 27.456 -17.486 1.00 0.00 C ATOM 209 O ARG A 13 28.761 28.617 -17.902 1.00 0.00 O ATOM 210 CB ARG A 13 29.654 27.645 -15.153 1.00 0.00 C ATOM 211 CG ARG A 13 30.676 27.231 -14.063 1.00 0.00 C ATOM 212 CD ARG A 13 30.476 27.930 -12.713 1.00 0.00 C ATOM 213 NE ARG A 13 31.510 27.476 -11.747 1.00 0.00 N ATOM 214 CZ ARG A 13 31.876 28.109 -10.603 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.370 29.261 -10.139 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.820 27.537 -9.880 1.00 0.00 N ATOM 0 H ARG A 13 31.182 27.886 -17.688 1.00 0.00 H new ATOM 0 HA ARG A 13 29.535 25.847 -16.268 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.784 28.709 -15.350 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.653 27.517 -14.742 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.614 26.153 -13.914 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.682 27.445 -14.424 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.536 29.011 -12.841 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.482 27.710 -12.324 1.00 0.00 H new ATOM 0 HE ARG A 13 31.992 26.604 -11.965 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.639 29.744 -10.661 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.716 29.654 -9.264 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.238 26.660 -10.190 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.131 27.972 -9.012 1.00 0.00 H new ATOM 230 N GLY A 14 27.630 26.633 -17.827 1.00 0.00 N ATOM 231 CA GLY A 14 26.547 27.025 -18.765 1.00 0.00 C ATOM 232 C GLY A 14 25.197 26.234 -18.610 1.00 0.00 C ATOM 233 O GLY A 14 24.971 25.809 -17.469 1.00 0.00 O ATOM 0 H GLY A 14 27.535 25.684 -17.465 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.342 28.087 -18.632 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.909 26.895 -19.785 1.00 0.00 H new ATOM 237 N PRO A 15 24.255 26.018 -19.613 1.00 0.00 N ATOM 238 CA PRO A 15 22.899 25.412 -19.356 1.00 0.00 C ATOM 239 C PRO A 15 22.643 23.956 -19.901 1.00 0.00 C ATOM 240 O PRO A 15 21.596 23.630 -20.478 1.00 0.00 O ATOM 241 CB PRO A 15 22.071 26.511 -20.049 1.00 0.00 C ATOM 242 CG PRO A 15 22.921 27.109 -21.188 1.00 0.00 C ATOM 243 CD PRO A 15 24.311 26.495 -21.025 1.00 0.00 C ATOM 0 HA PRO A 15 22.682 25.205 -18.308 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.144 26.096 -20.444 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.794 27.286 -19.334 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.497 26.867 -22.163 1.00 0.00 H new ATOM 0 HG3 PRO A 15 22.961 28.196 -21.119 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.486 25.680 -21.728 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.104 27.226 -21.181 1.00 0.00 H new ATOM 251 N GLY A 16 23.676 23.140 -19.687 1.00 0.00 N ATOM 252 CA GLY A 16 23.848 21.836 -20.348 1.00 0.00 C ATOM 253 C GLY A 16 24.537 20.792 -19.451 1.00 0.00 C ATOM 254 O GLY A 16 25.264 21.155 -18.521 1.00 0.00 O ATOM 0 H GLY A 16 24.431 23.366 -19.040 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.872 21.458 -20.652 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.435 21.970 -21.256 1.00 0.00 H new ATOM 258 N CYS A 17 24.316 19.492 -19.758 1.00 0.00 N ATOM 259 CA CYS A 17 25.066 18.354 -19.153 1.00 0.00 C ATOM 260 C CYS A 17 25.242 17.276 -20.300 1.00 0.00 C ATOM 261 O CYS A 17 24.390 16.376 -20.339 1.00 0.00 O ATOM 262 CB CYS A 17 24.459 17.866 -17.806 1.00 0.00 C ATOM 263 SG CYS A 17 25.027 16.228 -17.335 1.00 0.00 S ATOM 0 H CYS A 17 23.611 19.197 -20.434 1.00 0.00 H new ATOM 0 HA CYS A 17 26.060 18.648 -18.817 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.717 18.575 -17.019 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.372 17.859 -17.885 1.00 0.00 H new ATOM 268 N PRO A 18 26.286 17.271 -21.217 1.00 0.00 N ATOM 269 CA PRO A 18 26.556 16.129 -22.139 1.00 0.00 C ATOM 270 C PRO A 18 27.327 14.953 -21.440 1.00 0.00 C ATOM 271 O PRO A 18 27.803 15.115 -20.308 1.00 0.00 O ATOM 272 CB PRO A 18 27.295 16.857 -23.285 1.00 0.00 C ATOM 273 CG PRO A 18 28.077 18.014 -22.667 1.00 0.00 C ATOM 274 CD PRO A 18 27.254 18.381 -21.438 1.00 0.00 C ATOM 0 HA PRO A 18 25.680 15.587 -22.496 1.00 0.00 H new ATOM 0 HB2 PRO A 18 27.968 16.173 -23.802 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.585 17.226 -24.025 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.090 17.715 -22.398 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.165 18.853 -23.357 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.897 18.511 -20.568 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.731 19.325 -21.592 1.00 0.00 H new ATOM 282 N THR A 19 27.475 13.792 -22.131 1.00 0.00 N ATOM 283 CA THR A 19 28.276 12.626 -21.652 1.00 0.00 C ATOM 284 C THR A 19 29.794 12.945 -21.788 1.00 0.00 C ATOM 285 O THR A 19 30.245 13.400 -22.846 1.00 0.00 O ATOM 286 CB THR A 19 27.940 11.326 -22.432 1.00 0.00 C ATOM 287 OG1 THR A 19 27.969 11.556 -23.836 1.00 0.00 O ATOM 288 CG2 THR A 19 26.620 10.626 -22.061 1.00 0.00 C ATOM 0 H THR A 19 27.041 13.635 -23.041 1.00 0.00 H new ATOM 0 HA THR A 19 28.021 12.456 -20.606 1.00 0.00 H new ATOM 0 HB THR A 19 28.726 10.637 -22.124 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.756 10.724 -24.308 1.00 0.00 H new ATOM 0 HG21 THR A 19 26.498 9.732 -22.673 1.00 0.00 H new ATOM 0 HG22 THR A 19 26.641 10.345 -21.008 1.00 0.00 H new ATOM 0 HG23 THR A 19 25.786 11.305 -22.239 1.00 0.00 H new ATOM 296 N LEU A 20 30.524 12.707 -20.683 1.00 0.00 N ATOM 297 CA LEU A 20 31.934 13.169 -20.495 1.00 0.00 C ATOM 298 C LEU A 20 32.767 12.035 -19.849 1.00 0.00 C ATOM 299 O LEU A 20 32.332 11.418 -18.869 1.00 0.00 O ATOM 300 CB LEU A 20 31.975 14.464 -19.603 1.00 0.00 C ATOM 301 CG LEU A 20 31.546 15.829 -20.281 1.00 0.00 C ATOM 302 CD1 LEU A 20 30.944 16.840 -19.279 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.679 16.513 -21.098 1.00 0.00 C ATOM 0 H LEU A 20 30.161 12.187 -19.884 1.00 0.00 H new ATOM 0 HA LEU A 20 32.362 13.416 -21.466 1.00 0.00 H new ATOM 0 HB2 LEU A 20 31.330 14.299 -18.740 1.00 0.00 H new ATOM 0 HB3 LEU A 20 32.991 14.580 -19.224 1.00 0.00 H new ATOM 0 HG LEU A 20 30.768 15.533 -20.984 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.670 17.755 -19.805 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.057 16.409 -18.815 1.00 0.00 H new ATOM 0 HD13 LEU A 20 31.680 17.071 -18.509 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.306 17.441 -21.530 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.521 16.731 -20.441 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.005 15.846 -21.896 1.00 0.00 H new ATOM 315 N LYS A 21 33.982 11.826 -20.400 1.00 0.00 N ATOM 316 CA LYS A 21 34.913 10.739 -20.024 1.00 0.00 C ATOM 317 C LYS A 21 35.562 10.862 -18.584 1.00 0.00 C ATOM 318 O LYS A 21 35.553 11.998 -18.091 1.00 0.00 O ATOM 319 CB LYS A 21 36.005 10.586 -21.144 1.00 0.00 C ATOM 320 CG LYS A 21 35.683 9.722 -22.401 1.00 0.00 C ATOM 321 CD LYS A 21 34.654 10.224 -23.445 1.00 0.00 C ATOM 322 CE LYS A 21 35.156 11.252 -24.477 1.00 0.00 C ATOM 323 NZ LYS A 21 34.073 11.624 -25.400 1.00 0.00 N ATOM 0 H LYS A 21 34.353 12.424 -21.138 1.00 0.00 H new ATOM 0 HA LYS A 21 34.311 9.833 -19.951 1.00 0.00 H new ATOM 0 HB2 LYS A 21 36.264 11.587 -21.490 1.00 0.00 H new ATOM 0 HB3 LYS A 21 36.898 10.169 -20.678 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.622 9.553 -22.927 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.337 8.751 -22.047 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.270 9.359 -23.986 1.00 0.00 H new ATOM 0 HD3 LYS A 21 33.813 10.664 -22.909 1.00 0.00 H new ATOM 0 HE2 LYS A 21 35.526 12.140 -23.965 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.993 10.835 -25.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 34.427 12.317 -26.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 33.738 10.777 -25.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 33.287 12.041 -24.862 1.00 0.00 H new ATOM 337 N PRO A 22 36.162 9.814 -17.883 1.00 0.00 N ATOM 338 CA PRO A 22 36.800 9.988 -16.546 1.00 0.00 C ATOM 339 C PRO A 22 38.110 10.835 -16.594 1.00 0.00 C ATOM 340 O PRO A 22 38.854 10.762 -17.579 1.00 0.00 O ATOM 341 CB PRO A 22 37.006 8.543 -16.061 1.00 0.00 C ATOM 342 CG PRO A 22 37.107 7.677 -17.316 1.00 0.00 C ATOM 343 CD PRO A 22 36.201 8.389 -18.314 1.00 0.00 C ATOM 0 HA PRO A 22 36.185 10.567 -15.857 1.00 0.00 H new ATOM 0 HB2 PRO A 22 37.911 8.461 -15.459 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.175 8.222 -15.433 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.133 7.615 -17.679 1.00 0.00 H new ATOM 0 HG3 PRO A 22 36.773 6.657 -17.128 1.00 0.00 H new ATOM 0 HD2 PRO A 22 36.589 8.298 -19.328 1.00 0.00 H new ATOM 0 HD3 PRO A 22 35.202 7.953 -18.315 1.00 0.00 H new HETATM 351 N DAL A 23 38.342 11.628 -15.528 1.00 0.00 N HETATM 352 CA DAL A 23 39.401 12.684 -15.496 1.00 0.00 C HETATM 353 CB DAL A 23 40.451 12.204 -14.474 1.00 0.00 C HETATM 354 C DAL A 23 38.853 14.137 -15.237 1.00 0.00 C HETATM 355 O DAL A 23 39.483 14.935 -14.527 1.00 0.00 O HETATM 0 HB3 DAL A 23 39.982 12.088 -13.497 1.00 0.00 H new HETATM 0 HB2 DAL A 23 40.860 11.246 -14.795 1.00 0.00 H new HETATM 0 HB1 DAL A 23 41.254 12.938 -14.406 1.00 0.00 H new HETATM 0 HA DAL A 23 39.858 12.799 -16.479 1.00 0.00 H new ATOM 361 N ILE A 24 37.693 14.499 -15.855 1.00 0.00 N ATOM 362 CA ILE A 24 37.033 15.842 -15.728 1.00 0.00 C ATOM 363 C ILE A 24 36.130 15.721 -14.448 1.00 0.00 C ATOM 364 O ILE A 24 35.350 14.766 -14.324 1.00 0.00 O ATOM 365 CB ILE A 24 36.242 16.284 -17.027 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.100 16.311 -18.359 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.503 17.668 -16.859 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.330 16.186 -19.682 1.00 0.00 C ATOM 0 H ILE A 24 37.180 13.862 -16.464 1.00 0.00 H new ATOM 0 HA ILE A 24 37.766 16.642 -15.624 1.00 0.00 H new ATOM 0 HB ILE A 24 35.503 15.490 -17.138 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.664 17.244 -18.381 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.827 15.500 -18.311 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.980 17.915 -17.783 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.785 17.600 -16.042 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.233 18.446 -16.636 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.031 16.218 -20.516 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.788 15.240 -19.700 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.623 17.011 -19.771 1.00 0.00 H new ATOM 380 N THR A 25 36.194 16.751 -13.577 1.00 0.00 N ATOM 381 CA THR A 25 35.299 16.887 -12.396 1.00 0.00 C ATOM 382 C THR A 25 34.023 17.671 -12.870 1.00 0.00 C ATOM 383 O THR A 25 33.975 18.904 -12.948 1.00 0.00 O ATOM 384 CB THR A 25 36.052 17.543 -11.234 1.00 0.00 C ATOM 385 OG1 THR A 25 37.372 17.028 -11.075 1.00 0.00 O ATOM 386 CG2 THR A 25 35.402 17.540 -9.839 1.00 0.00 C ATOM 0 H THR A 25 36.865 17.514 -13.668 1.00 0.00 H new ATOM 0 HA THR A 25 34.975 15.922 -12.007 1.00 0.00 H new ATOM 0 HB THR A 25 36.036 18.579 -11.574 1.00 0.00 H new ATOM 0 HG1 THR A 25 37.811 17.479 -10.323 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.060 18.042 -9.130 1.00 0.00 H new ATOM 0 HG22 THR A 25 34.447 18.064 -9.881 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.237 16.512 -9.517 1.00 0.00 H new ATOM 394 N VAL A 26 33.044 16.839 -13.166 1.00 0.00 N ATOM 395 CA VAL A 26 31.769 17.195 -13.848 1.00 0.00 C ATOM 396 C VAL A 26 30.734 17.140 -12.675 1.00 0.00 C ATOM 397 O VAL A 26 30.571 16.083 -12.049 1.00 0.00 O ATOM 398 CB VAL A 26 31.427 16.206 -15.036 1.00 0.00 C ATOM 399 CG1 VAL A 26 30.121 16.584 -15.810 1.00 0.00 C ATOM 400 CG2 VAL A 26 32.534 15.982 -16.109 1.00 0.00 C ATOM 0 H VAL A 26 33.097 15.847 -12.936 1.00 0.00 H new ATOM 0 HA VAL A 26 31.792 18.166 -14.342 1.00 0.00 H new ATOM 0 HB VAL A 26 31.309 15.277 -14.479 1.00 0.00 H new ATOM 0 HG11 VAL A 26 29.950 15.863 -16.609 1.00 0.00 H new ATOM 0 HG12 VAL A 26 29.275 16.572 -15.123 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.227 17.581 -16.238 1.00 0.00 H new ATOM 0 HG21 VAL A 26 32.172 15.285 -16.865 1.00 0.00 H new ATOM 0 HG22 VAL A 26 32.781 16.933 -16.581 1.00 0.00 H new ATOM 0 HG23 VAL A 26 33.424 15.571 -15.633 1.00 0.00 H new ATOM 410 N ARG A 27 30.023 18.262 -12.444 1.00 0.00 N ATOM 411 CA ARG A 27 28.889 18.332 -11.484 1.00 0.00 C ATOM 412 C ARG A 27 27.643 18.640 -12.371 1.00 0.00 C ATOM 413 O ARG A 27 27.323 19.805 -12.637 1.00 0.00 O ATOM 414 CB ARG A 27 29.253 19.368 -10.382 1.00 0.00 C ATOM 415 CG ARG A 27 28.289 19.442 -9.172 1.00 0.00 C ATOM 416 CD ARG A 27 28.689 20.485 -8.119 1.00 0.00 C ATOM 417 NE ARG A 27 27.708 20.490 -7.004 1.00 0.00 N ATOM 418 CZ ARG A 27 27.893 21.028 -5.771 1.00 0.00 C ATOM 419 NH1 ARG A 27 28.998 21.653 -5.338 1.00 0.00 N ATOM 420 NH2 ARG A 27 26.891 20.926 -4.918 1.00 0.00 N ATOM 0 H ARG A 27 30.214 19.147 -12.914 1.00 0.00 H new ATOM 0 HA ARG A 27 28.669 17.424 -10.922 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.252 19.138 -10.011 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.303 20.355 -10.842 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.286 19.671 -9.533 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.241 18.462 -8.698 1.00 0.00 H new ATOM 0 HD2 ARG A 27 29.685 20.262 -7.736 1.00 0.00 H new ATOM 0 HD3 ARG A 27 28.737 21.474 -8.576 1.00 0.00 H new ATOM 0 HE ARG A 27 26.807 20.046 -7.182 1.00 0.00 H new ATOM 0 HH11 ARG A 27 29.801 21.758 -5.958 1.00 0.00 H new ATOM 0 HH12 ARG A 27 29.035 22.023 -4.388 1.00 0.00 H new ATOM 0 HH21 ARG A 27 26.028 20.459 -5.198 1.00 0.00 H new ATOM 0 HH22 ARG A 27 26.979 21.314 -3.979 1.00 0.00 H new ATOM 434 N CYS A 28 26.979 17.551 -12.819 1.00 0.00 N ATOM 435 CA CYS A 28 25.868 17.577 -13.807 1.00 0.00 C ATOM 436 C CYS A 28 24.539 18.054 -13.176 1.00 0.00 C ATOM 437 O CYS A 28 24.195 17.649 -12.061 1.00 0.00 O ATOM 438 CB CYS A 28 25.725 16.134 -14.328 1.00 0.00 C ATOM 439 SG CYS A 28 24.375 15.875 -15.489 1.00 0.00 S ATOM 0 H CYS A 28 27.202 16.608 -12.500 1.00 0.00 H new ATOM 0 HA CYS A 28 26.092 18.281 -14.608 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.659 15.843 -14.809 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.585 15.468 -13.476 1.00 0.00 H new ATOM 444 N GLU A 29 23.799 18.915 -13.925 1.00 0.00 N ATOM 445 CA GLU A 29 22.493 19.551 -13.539 1.00 0.00 C ATOM 446 C GLU A 29 22.636 20.454 -12.291 1.00 0.00 C ATOM 447 O GLU A 29 22.192 21.621 -12.339 1.00 0.00 O ATOM 448 CB GLU A 29 21.298 18.540 -13.432 1.00 0.00 C ATOM 449 CG GLU A 29 19.866 19.094 -13.591 1.00 0.00 C ATOM 450 CD GLU A 29 18.815 18.007 -13.411 1.00 0.00 C ATOM 451 OE1 GLU A 29 18.471 17.332 -14.406 1.00 0.00 O ATOM 452 OE2 GLU A 29 18.328 17.823 -12.275 1.00 0.00 O ATOM 453 OXT GLU A 29 23.189 19.988 -11.271 1.00 0.00 O ATOM 0 H GLU A 29 24.102 19.202 -14.856 1.00 0.00 H new ATOM 0 HA GLU A 29 22.224 20.202 -14.371 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.444 17.769 -14.188 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.361 18.050 -12.460 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.699 19.885 -12.860 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.758 19.544 -14.578 1.00 0.00 H new TER 460 GLU A 29