USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=9 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 Set 1.1: A 6 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 11 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 3 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 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 19.407 24.379 -14.085 1.00 0.00 N ATOM 2 CA SER A 1 20.231 23.196 -14.390 1.00 0.00 C ATOM 3 C SER A 1 21.539 23.655 -15.070 1.00 0.00 C ATOM 4 O SER A 1 21.490 24.355 -16.090 1.00 0.00 O ATOM 5 CB SER A 1 19.449 22.249 -15.308 1.00 0.00 C ATOM 6 OG SER A 1 18.289 21.763 -14.647 1.00 0.00 O ATOM 0 H1 SER A 1 18.523 24.078 -13.626 1.00 0.00 H new ATOM 0 H2 SER A 1 19.930 25.011 -13.446 1.00 0.00 H new ATOM 0 H3 SER A 1 19.185 24.884 -14.967 1.00 0.00 H new ATOM 0 HA SER A 1 20.476 22.663 -13.471 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.163 22.771 -16.221 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.083 21.414 -15.604 1.00 0.00 H new ATOM 0 HG SER A 1 17.799 21.161 -15.246 1.00 0.00 H new ATOM 14 N LYS A 2 22.694 23.255 -14.489 1.00 0.00 N ATOM 15 CA LYS A 2 24.053 23.557 -15.028 1.00 0.00 C ATOM 16 C LYS A 2 25.040 22.370 -14.778 1.00 0.00 C ATOM 17 O LYS A 2 25.009 21.761 -13.702 1.00 0.00 O ATOM 18 CB LYS A 2 24.650 24.915 -14.498 1.00 0.00 C ATOM 19 CG LYS A 2 25.004 25.119 -12.979 1.00 0.00 C ATOM 20 CD LYS A 2 26.100 26.154 -12.611 1.00 0.00 C ATOM 21 CE LYS A 2 25.641 27.621 -12.511 1.00 0.00 C ATOM 22 NZ LYS A 2 26.768 28.493 -12.143 1.00 0.00 N ATOM 0 H LYS A 2 22.716 22.710 -13.627 1.00 0.00 H new ATOM 0 HA LYS A 2 23.928 23.682 -16.104 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.562 25.102 -15.064 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.942 25.699 -14.766 1.00 0.00 H new ATOM 0 HG2 LYS A 2 24.089 25.405 -12.460 1.00 0.00 H new ATOM 0 HG3 LYS A 2 25.310 24.153 -12.577 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.537 25.865 -11.655 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.893 26.093 -13.356 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.222 27.942 -13.465 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.848 27.710 -11.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.439 29.478 -12.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.150 28.196 -11.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.512 28.422 -12.866 1.00 0.00 H new ATOM 36 N TYR A 3 25.950 22.124 -15.754 1.00 0.00 N ATOM 37 CA TYR A 3 27.172 21.314 -15.578 1.00 0.00 C ATOM 38 C TYR A 3 28.253 22.336 -15.137 1.00 0.00 C ATOM 39 O TYR A 3 28.434 23.370 -15.797 1.00 0.00 O ATOM 40 CB TYR A 3 27.598 20.614 -16.898 1.00 0.00 C ATOM 41 CG TYR A 3 27.910 21.341 -18.256 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.456 22.612 -18.612 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.605 20.613 -19.219 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.650 23.112 -19.884 1.00 0.00 C ATOM 45 CE2 TYR A 3 28.791 21.112 -20.493 1.00 0.00 C ATOM 46 CZ TYR A 3 28.304 22.356 -20.831 1.00 0.00 C ATOM 47 OH TYR A 3 28.491 22.848 -22.096 1.00 0.00 O ATOM 0 H TYR A 3 25.849 22.491 -16.700 1.00 0.00 H new ATOM 0 HA TYR A 3 27.020 20.514 -14.854 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.493 20.041 -16.655 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.810 19.895 -17.120 1.00 0.00 H new ATOM 0 HD1 TYR A 3 26.943 23.216 -17.878 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.005 19.642 -18.965 1.00 0.00 H new ATOM 0 HE1 TYR A 3 27.288 24.098 -20.137 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.321 20.524 -21.228 1.00 0.00 H new ATOM 0 HH TYR A 3 28.971 22.186 -22.637 1.00 0.00 H new ATOM 57 N GLU A 4 28.885 22.080 -13.975 1.00 0.00 N ATOM 58 CA GLU A 4 30.081 22.840 -13.528 1.00 0.00 C ATOM 59 C GLU A 4 31.174 21.804 -13.855 1.00 0.00 C ATOM 60 O GLU A 4 31.365 20.838 -13.103 1.00 0.00 O ATOM 61 CB GLU A 4 30.001 23.294 -12.048 1.00 0.00 C ATOM 62 CG GLU A 4 31.315 23.889 -11.502 1.00 0.00 C ATOM 63 CD GLU A 4 31.176 24.451 -10.096 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.526 25.506 -9.931 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.716 23.842 -9.148 1.00 0.00 O ATOM 0 H GLU A 4 28.590 21.352 -13.324 1.00 0.00 H new ATOM 0 HA GLU A 4 30.241 23.806 -14.007 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.209 24.037 -11.949 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.717 22.441 -11.432 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.085 23.117 -11.504 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.655 24.680 -12.171 1.00 0.00 H new ATOM 72 N TYR A 5 31.815 22.042 -15.012 1.00 0.00 N ATOM 73 CA TYR A 5 32.656 21.028 -15.652 1.00 0.00 C ATOM 74 C TYR A 5 34.080 21.590 -15.814 1.00 0.00 C ATOM 75 O TYR A 5 34.365 22.274 -16.803 1.00 0.00 O ATOM 76 CB TYR A 5 31.875 20.517 -16.912 1.00 0.00 C ATOM 77 CG TYR A 5 31.962 21.284 -18.249 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.269 22.469 -18.449 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.706 20.765 -19.298 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.327 23.110 -19.672 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.799 21.427 -20.503 1.00 0.00 C ATOM 82 CZ TYR A 5 32.100 22.599 -20.694 1.00 0.00 C ATOM 83 OH TYR A 5 32.191 23.267 -21.887 1.00 0.00 O ATOM 0 H TYR A 5 31.764 22.926 -15.518 1.00 0.00 H new ATOM 0 HA TYR A 5 32.838 20.125 -15.069 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.206 19.496 -17.104 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.821 20.465 -16.639 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.683 22.892 -17.647 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.222 19.825 -19.168 1.00 0.00 H new ATOM 0 HE1 TYR A 5 30.763 24.018 -19.829 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.417 21.029 -21.294 1.00 0.00 H new ATOM 0 HH TYR A 5 32.776 22.770 -22.496 1.00 0.00 H new ATOM 93 N THR A 6 34.943 21.295 -14.808 1.00 0.00 N ATOM 94 CA THR A 6 36.357 21.748 -14.768 1.00 0.00 C ATOM 95 C THR A 6 37.181 20.648 -15.489 1.00 0.00 C ATOM 96 O THR A 6 37.180 19.483 -15.074 1.00 0.00 O ATOM 97 CB THR A 6 36.890 21.969 -13.321 1.00 0.00 C ATOM 98 OG1 THR A 6 35.879 22.466 -12.449 1.00 0.00 O ATOM 99 CG2 THR A 6 38.109 22.893 -13.154 1.00 0.00 C ATOM 0 H THR A 6 34.676 20.734 -13.999 1.00 0.00 H new ATOM 0 HA THR A 6 36.445 22.719 -15.255 1.00 0.00 H new ATOM 0 HB THR A 6 37.214 20.961 -13.061 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.253 22.589 -11.552 1.00 0.00 H new ATOM 0 HG21 THR A 6 38.374 22.958 -12.099 1.00 0.00 H new ATOM 0 HG22 THR A 6 38.951 22.489 -13.716 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.866 23.887 -13.529 1.00 0.00 H new ATOM 107 N ILE A 7 37.880 21.091 -16.534 1.00 0.00 N ATOM 108 CA ILE A 7 38.665 20.234 -17.452 1.00 0.00 C ATOM 109 C ILE A 7 40.142 20.369 -16.901 1.00 0.00 C ATOM 110 O ILE A 7 40.655 21.485 -17.065 1.00 0.00 O ATOM 111 CB ILE A 7 38.511 20.519 -19.002 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.080 20.804 -19.574 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.226 19.416 -19.856 1.00 0.00 C ATOM 114 CD1 ILE A 7 35.967 19.755 -19.502 1.00 0.00 C ATOM 0 H ILE A 7 37.924 22.080 -16.780 1.00 0.00 H new ATOM 0 HA ILE A 7 38.293 19.209 -17.439 1.00 0.00 H new ATOM 0 HB ILE A 7 39.006 21.485 -19.097 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.708 21.695 -19.069 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.205 21.062 -20.626 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.103 19.639 -20.916 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.288 19.397 -19.610 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.785 18.443 -19.637 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.060 20.156 -19.954 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.276 18.859 -20.041 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.772 19.502 -18.460 1.00 0.00 H new HETATM 126 N DPR A 8 40.845 19.370 -16.245 1.00 0.00 N HETATM 127 CA DPR A 8 42.221 19.575 -15.718 1.00 0.00 C HETATM 128 CB DPR A 8 42.749 18.138 -15.559 1.00 0.00 C HETATM 129 CG DPR A 8 41.519 17.253 -15.351 1.00 0.00 C HETATM 130 CD DPR A 8 40.437 17.942 -16.174 1.00 0.00 C HETATM 131 C DPR A 8 42.217 20.461 -14.432 1.00 0.00 C HETATM 132 O DPR A 8 42.059 19.978 -13.304 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.696 16.234 -15.695 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.243 17.191 -14.298 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.459 17.836 -15.705 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.362 17.505 -17.170 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.307 17.828 -16.443 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.429 18.065 -14.711 1.00 0.00 H new HETATM 0 HA DPR A 8 42.884 20.147 -16.367 1.00 0.00 H new ATOM 140 N SER A 9 42.338 21.780 -14.685 1.00 0.00 N ATOM 141 CA SER A 9 42.130 22.865 -13.677 1.00 0.00 C ATOM 142 C SER A 9 41.215 24.037 -14.177 1.00 0.00 C ATOM 143 O SER A 9 40.956 24.961 -13.394 1.00 0.00 O ATOM 144 CB SER A 9 43.516 23.409 -13.268 1.00 0.00 C ATOM 145 OG SER A 9 44.292 22.390 -12.651 1.00 0.00 O ATOM 0 H SER A 9 42.587 22.138 -15.607 1.00 0.00 H new ATOM 0 HA SER A 9 41.602 22.429 -12.829 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.037 23.789 -14.147 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.396 24.247 -12.582 1.00 0.00 H new ATOM 0 HG SER A 9 45.167 22.752 -12.400 1.00 0.00 H new ATOM 151 N TYR A 10 40.722 23.992 -15.440 1.00 0.00 N ATOM 152 CA TYR A 10 40.044 25.120 -16.119 1.00 0.00 C ATOM 153 C TYR A 10 38.516 24.958 -15.936 1.00 0.00 C ATOM 154 O TYR A 10 37.968 23.987 -16.470 1.00 0.00 O ATOM 155 CB TYR A 10 40.445 25.076 -17.635 1.00 0.00 C ATOM 156 CG TYR A 10 40.445 26.459 -18.311 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.277 26.994 -18.843 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.624 27.195 -18.388 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.287 28.238 -19.440 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.626 28.438 -18.989 1.00 0.00 C ATOM 161 CZ TYR A 10 40.461 28.959 -19.516 1.00 0.00 C ATOM 162 OH TYR A 10 40.468 30.195 -20.106 1.00 0.00 O ATOM 0 H TYR A 10 40.786 23.157 -16.022 1.00 0.00 H new ATOM 0 HA TYR A 10 40.339 26.082 -15.700 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.438 24.635 -17.727 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.755 24.421 -18.166 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.356 26.432 -18.789 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.538 26.793 -17.977 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.375 28.648 -19.848 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.543 29.005 -19.047 1.00 0.00 H new ATOM 0 HH TYR A 10 41.374 30.567 -20.075 1.00 0.00 H new ATOM 172 N THR A 11 37.826 25.880 -15.213 1.00 0.00 N ATOM 173 CA THR A 11 36.360 25.768 -14.935 1.00 0.00 C ATOM 174 C THR A 11 35.581 26.391 -16.131 1.00 0.00 C ATOM 175 O THR A 11 35.886 27.513 -16.555 1.00 0.00 O ATOM 176 CB THR A 11 35.961 26.404 -13.563 1.00 0.00 C ATOM 177 OG1 THR A 11 36.952 26.144 -12.573 1.00 0.00 O ATOM 178 CG2 THR A 11 34.628 25.919 -12.957 1.00 0.00 C ATOM 0 H THR A 11 38.258 26.711 -14.810 1.00 0.00 H new ATOM 0 HA THR A 11 36.092 24.715 -14.844 1.00 0.00 H new ATOM 0 HB THR A 11 35.860 27.461 -13.809 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.682 26.553 -11.724 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.454 26.426 -12.008 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.812 26.145 -13.644 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.674 24.843 -12.790 1.00 0.00 H new ATOM 186 N PHE A 12 34.574 25.642 -16.609 1.00 0.00 N ATOM 187 CA PHE A 12 33.653 26.081 -17.688 1.00 0.00 C ATOM 188 C PHE A 12 32.222 25.798 -17.152 1.00 0.00 C ATOM 189 O PHE A 12 31.961 24.709 -16.621 1.00 0.00 O ATOM 190 CB PHE A 12 33.864 25.276 -18.991 1.00 0.00 C ATOM 191 CG PHE A 12 35.239 25.241 -19.703 1.00 0.00 C ATOM 192 CD1 PHE A 12 36.258 24.444 -19.187 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.410 25.815 -20.959 1.00 0.00 C ATOM 194 CE1 PHE A 12 37.395 24.198 -19.927 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.552 25.560 -21.695 1.00 0.00 C ATOM 196 CZ PHE A 12 37.532 24.734 -21.186 1.00 0.00 C ATOM 0 H PHE A 12 34.369 24.706 -16.259 1.00 0.00 H new ATOM 0 HA PHE A 12 33.825 27.130 -17.928 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.593 24.243 -18.773 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.141 25.650 -19.716 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.157 24.016 -18.201 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.646 26.464 -21.361 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.181 23.582 -19.516 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.677 26.008 -22.670 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.408 24.508 -21.776 1.00 0.00 H new ATOM 206 N ARG A 13 31.308 26.766 -17.330 1.00 0.00 N ATOM 207 CA ARG A 13 29.963 26.743 -16.673 1.00 0.00 C ATOM 208 C ARG A 13 28.922 27.233 -17.714 1.00 0.00 C ATOM 209 O ARG A 13 29.098 28.328 -18.265 1.00 0.00 O ATOM 210 CB ARG A 13 29.879 27.622 -15.390 1.00 0.00 C ATOM 211 CG ARG A 13 30.886 27.322 -14.247 1.00 0.00 C ATOM 212 CD ARG A 13 30.648 28.134 -12.968 1.00 0.00 C ATOM 213 NE ARG A 13 31.665 27.783 -11.945 1.00 0.00 N ATOM 214 CZ ARG A 13 31.860 28.408 -10.755 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.165 29.457 -10.289 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.822 27.939 -9.983 1.00 0.00 N ATOM 0 H ARG A 13 31.464 27.582 -17.922 1.00 0.00 H new ATOM 0 HA ARG A 13 29.765 25.722 -16.347 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.008 28.663 -15.687 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.872 27.528 -14.984 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.837 26.261 -14.004 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.896 27.520 -14.607 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.697 29.200 -13.190 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.648 27.935 -12.582 1.00 0.00 H new ATOM 0 HE ARG A 13 32.277 26.995 -12.157 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.410 29.857 -10.846 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.392 29.855 -9.378 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.379 27.142 -10.290 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.008 28.374 -9.079 1.00 0.00 H new ATOM 230 N GLY A 14 27.857 26.435 -17.957 1.00 0.00 N ATOM 231 CA GLY A 14 26.806 26.772 -18.953 1.00 0.00 C ATOM 232 C GLY A 14 25.409 26.076 -18.758 1.00 0.00 C ATOM 233 O GLY A 14 25.175 25.683 -17.607 1.00 0.00 O ATOM 0 H GLY A 14 27.700 25.549 -17.476 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.655 27.851 -18.938 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.180 26.516 -19.944 1.00 0.00 H new ATOM 237 N PRO A 15 24.439 25.909 -19.744 1.00 0.00 N ATOM 238 CA PRO A 15 23.056 25.380 -19.461 1.00 0.00 C ATOM 239 C PRO A 15 22.727 23.920 -19.957 1.00 0.00 C ATOM 240 O PRO A 15 21.664 23.625 -20.521 1.00 0.00 O ATOM 241 CB PRO A 15 22.282 26.495 -20.187 1.00 0.00 C ATOM 242 CG PRO A 15 23.150 27.012 -21.350 1.00 0.00 C ATOM 243 CD PRO A 15 24.511 26.342 -21.168 1.00 0.00 C ATOM 0 HA PRO A 15 22.833 25.218 -18.406 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.332 26.114 -20.563 1.00 0.00 H new ATOM 0 HB3 PRO A 15 22.050 27.306 -19.497 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.710 26.754 -22.313 1.00 0.00 H new ATOM 0 HG3 PRO A 15 23.239 28.098 -21.321 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.648 25.500 -21.847 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.335 27.032 -21.346 1.00 0.00 H new ATOM 251 N GLY A 16 23.723 23.066 -19.723 1.00 0.00 N ATOM 252 CA GLY A 16 23.835 21.728 -20.331 1.00 0.00 C ATOM 253 C GLY A 16 24.353 20.664 -19.349 1.00 0.00 C ATOM 254 O GLY A 16 24.954 21.001 -18.323 1.00 0.00 O ATOM 0 H GLY A 16 24.495 23.284 -19.092 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.859 21.423 -20.707 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.505 21.780 -21.189 1.00 0.00 H new ATOM 258 N CYS A 17 24.126 19.369 -19.682 1.00 0.00 N ATOM 259 CA CYS A 17 24.739 18.207 -18.969 1.00 0.00 C ATOM 260 C CYS A 17 25.014 17.069 -20.038 1.00 0.00 C ATOM 261 O CYS A 17 24.232 16.107 -20.043 1.00 0.00 O ATOM 262 CB CYS A 17 23.955 17.809 -17.682 1.00 0.00 C ATOM 263 SG CYS A 17 24.326 16.152 -17.100 1.00 0.00 S ATOM 0 H CYS A 17 23.514 19.095 -20.451 1.00 0.00 H new ATOM 0 HA CYS A 17 25.709 18.464 -18.542 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.185 18.523 -16.891 1.00 0.00 H new ATOM 0 HB3 CYS A 17 22.886 17.885 -17.880 1.00 0.00 H new ATOM 268 N PRO A 18 26.085 17.086 -20.918 1.00 0.00 N ATOM 269 CA PRO A 18 26.477 15.914 -21.752 1.00 0.00 C ATOM 270 C PRO A 18 27.405 14.906 -20.983 1.00 0.00 C ATOM 271 O PRO A 18 27.981 15.271 -19.949 1.00 0.00 O ATOM 272 CB PRO A 18 27.129 16.628 -22.955 1.00 0.00 C ATOM 273 CG PRO A 18 27.743 17.938 -22.454 1.00 0.00 C ATOM 274 CD PRO A 18 26.971 18.253 -21.177 1.00 0.00 C ATOM 0 HA PRO A 18 25.661 15.253 -22.045 1.00 0.00 H new ATOM 0 HB2 PRO A 18 27.895 15.996 -23.404 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.387 16.827 -23.728 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.809 17.828 -22.257 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.636 18.735 -23.190 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.653 18.415 -20.342 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.386 19.166 -21.293 1.00 0.00 H new ATOM 282 N THR A 19 27.582 13.673 -21.522 1.00 0.00 N ATOM 283 CA THR A 19 28.605 12.696 -21.023 1.00 0.00 C ATOM 284 C THR A 19 30.043 13.077 -21.523 1.00 0.00 C ATOM 285 O THR A 19 30.191 13.555 -22.655 1.00 0.00 O ATOM 286 CB THR A 19 28.183 11.216 -21.278 1.00 0.00 C ATOM 287 OG1 THR A 19 29.068 10.396 -20.529 1.00 0.00 O ATOM 288 CG2 THR A 19 28.150 10.645 -22.713 1.00 0.00 C ATOM 0 H THR A 19 27.031 13.323 -22.306 1.00 0.00 H new ATOM 0 HA THR A 19 28.653 12.769 -19.937 1.00 0.00 H new ATOM 0 HB THR A 19 27.131 11.214 -20.991 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.833 9.454 -20.662 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.832 9.603 -22.683 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.449 11.220 -23.318 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.145 10.708 -23.153 1.00 0.00 H new ATOM 296 N LEU A 20 31.063 12.868 -20.662 1.00 0.00 N ATOM 297 CA LEU A 20 32.458 13.352 -20.894 1.00 0.00 C ATOM 298 C LEU A 20 33.489 12.282 -20.412 1.00 0.00 C ATOM 299 O LEU A 20 33.273 11.625 -19.387 1.00 0.00 O ATOM 300 CB LEU A 20 32.746 14.719 -20.167 1.00 0.00 C ATOM 301 CG LEU A 20 31.964 16.054 -20.444 1.00 0.00 C ATOM 302 CD1 LEU A 20 32.390 17.172 -19.448 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.082 16.606 -21.892 1.00 0.00 C ATOM 0 H LEU A 20 30.951 12.360 -19.785 1.00 0.00 H new ATOM 0 HA LEU A 20 32.563 13.515 -21.967 1.00 0.00 H new ATOM 0 HB2 LEU A 20 32.640 14.522 -19.100 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.798 14.942 -20.347 1.00 0.00 H new ATOM 0 HG LEU A 20 30.919 15.778 -20.301 1.00 0.00 H new ATOM 0 HD11 LEU A 20 31.833 18.083 -19.664 1.00 0.00 H new ATOM 0 HD12 LEU A 20 32.179 16.851 -18.428 1.00 0.00 H new ATOM 0 HD13 LEU A 20 33.457 17.366 -19.554 1.00 0.00 H new ATOM 0 HD21 LEU A 20 31.507 17.528 -21.978 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.128 16.808 -22.120 1.00 0.00 H new ATOM 0 HD23 LEU A 20 31.693 15.869 -22.595 1.00 0.00 H new ATOM 315 N LYS A 21 34.659 12.213 -21.100 1.00 0.00 N ATOM 316 CA LYS A 21 35.882 11.440 -20.721 1.00 0.00 C ATOM 317 C LYS A 21 36.208 11.284 -19.172 1.00 0.00 C ATOM 318 O LYS A 21 35.842 12.252 -18.494 1.00 0.00 O ATOM 319 CB LYS A 21 37.173 12.030 -21.404 1.00 0.00 C ATOM 320 CG LYS A 21 37.272 12.416 -22.910 1.00 0.00 C ATOM 321 CD LYS A 21 37.143 11.270 -23.935 1.00 0.00 C ATOM 322 CE LYS A 21 37.267 11.733 -25.393 1.00 0.00 C ATOM 323 NZ LYS A 21 37.136 10.584 -26.303 1.00 0.00 N ATOM 0 H LYS A 21 34.786 12.718 -21.977 1.00 0.00 H new ATOM 0 HA LYS A 21 35.622 10.444 -21.081 1.00 0.00 H new ATOM 0 HB2 LYS A 21 37.428 12.930 -20.844 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.968 11.307 -21.224 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.496 13.151 -23.123 1.00 0.00 H new ATOM 0 HG3 LYS A 21 38.231 12.909 -23.071 1.00 0.00 H new ATOM 0 HD2 LYS A 21 37.912 10.524 -23.733 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.179 10.779 -23.799 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.497 12.472 -25.615 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.230 12.220 -25.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.222 10.909 -27.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.886 9.893 -26.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.207 10.137 -26.166 1.00 0.00 H new ATOM 337 N PRO A 22 36.875 10.228 -18.558 1.00 0.00 N ATOM 338 CA PRO A 22 37.140 10.187 -17.090 1.00 0.00 C ATOM 339 C PRO A 22 38.235 11.199 -16.618 1.00 0.00 C ATOM 340 O PRO A 22 39.173 11.486 -17.370 1.00 0.00 O ATOM 341 CB PRO A 22 37.501 8.711 -16.840 1.00 0.00 C ATOM 342 CG PRO A 22 38.063 8.181 -18.157 1.00 0.00 C ATOM 343 CD PRO A 22 37.280 8.953 -19.211 1.00 0.00 C ATOM 0 HA PRO A 22 36.281 10.509 -16.501 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.235 8.620 -16.039 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.623 8.142 -16.534 1.00 0.00 H new ATOM 0 HG2 PRO A 22 39.135 8.363 -18.239 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.914 7.106 -18.254 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.892 9.142 -20.093 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.408 8.389 -19.543 1.00 0.00 H new HETATM 351 N DAL A 23 38.070 11.706 -15.380 1.00 0.00 N HETATM 352 CA DAL A 23 38.928 12.779 -14.798 1.00 0.00 C HETATM 353 CB DAL A 23 39.055 12.491 -13.298 1.00 0.00 C HETATM 354 C DAL A 23 38.481 14.258 -14.990 1.00 0.00 C HETATM 355 O DAL A 23 39.351 15.125 -14.859 1.00 0.00 O HETATM 0 HB3 DAL A 23 38.066 12.500 -12.841 1.00 0.00 H new HETATM 0 HB2 DAL A 23 39.513 11.512 -13.153 1.00 0.00 H new HETATM 0 HB1 DAL A 23 39.677 13.255 -12.832 1.00 0.00 H new HETATM 0 HA DAL A 23 39.863 12.728 -15.356 1.00 0.00 H new HETATM 0 H DAL A 23 37.697 10.970 -14.780 1.00 0.00 H new ATOM 361 N ILE A 24 37.185 14.551 -15.248 1.00 0.00 N ATOM 362 CA ILE A 24 36.621 15.937 -15.320 1.00 0.00 C ATOM 363 C ILE A 24 35.641 15.933 -14.108 1.00 0.00 C ATOM 364 O ILE A 24 34.713 15.110 -14.083 1.00 0.00 O ATOM 365 CB ILE A 24 35.927 16.259 -16.701 1.00 0.00 C ATOM 366 CG1 ILE A 24 36.901 16.175 -17.950 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.170 17.643 -16.724 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.235 15.899 -19.301 1.00 0.00 C ATOM 0 H ILE A 24 36.485 13.828 -15.416 1.00 0.00 H new ATOM 0 HA ILE A 24 37.373 16.724 -15.267 1.00 0.00 H new ATOM 0 HB ILE A 24 35.190 15.462 -16.794 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.449 17.114 -18.022 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.635 15.391 -17.762 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.719 17.795 -17.705 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.391 17.644 -15.962 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.877 18.448 -16.521 1.00 0.00 H new ATOM 0 HD11 ILE A 24 36.996 15.863 -20.081 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.712 14.944 -19.260 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.523 16.694 -19.525 1.00 0.00 H new ATOM 380 N THR A 25 35.767 16.928 -13.203 1.00 0.00 N ATOM 381 CA THR A 25 34.753 17.168 -12.113 1.00 0.00 C ATOM 382 C THR A 25 33.483 17.941 -12.601 1.00 0.00 C ATOM 383 O THR A 25 33.230 19.128 -12.368 1.00 0.00 O ATOM 384 CB THR A 25 35.397 17.697 -10.830 1.00 0.00 C ATOM 385 OG1 THR A 25 34.462 17.567 -9.768 1.00 0.00 O ATOM 386 CG2 THR A 25 35.933 19.135 -10.810 1.00 0.00 C ATOM 0 H THR A 25 36.549 17.582 -13.192 1.00 0.00 H new ATOM 0 HA THR A 25 34.350 16.195 -11.833 1.00 0.00 H new ATOM 0 HB THR A 25 36.293 17.084 -10.734 1.00 0.00 H new ATOM 0 HG1 THR A 25 34.861 17.901 -8.938 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.356 19.352 -9.829 1.00 0.00 H new ATOM 0 HG22 THR A 25 36.705 19.246 -11.571 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.119 19.830 -11.015 1.00 0.00 H new ATOM 394 N VAL A 26 32.727 17.089 -13.254 1.00 0.00 N ATOM 395 CA VAL A 26 31.501 17.385 -14.040 1.00 0.00 C ATOM 396 C VAL A 26 30.328 17.111 -13.053 1.00 0.00 C ATOM 397 O VAL A 26 30.126 15.971 -12.621 1.00 0.00 O ATOM 398 CB VAL A 26 31.509 16.638 -15.432 1.00 0.00 C ATOM 399 CG1 VAL A 26 31.589 15.089 -15.480 1.00 0.00 C ATOM 400 CG2 VAL A 26 30.389 17.125 -16.399 1.00 0.00 C ATOM 0 H VAL A 26 32.949 16.093 -13.265 1.00 0.00 H new ATOM 0 HA VAL A 26 31.408 18.416 -14.382 1.00 0.00 H new ATOM 0 HB VAL A 26 32.497 16.951 -15.769 1.00 0.00 H new ATOM 0 HG11 VAL A 26 31.583 14.756 -16.518 1.00 0.00 H new ATOM 0 HG12 VAL A 26 32.508 14.757 -14.998 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.732 14.664 -14.958 1.00 0.00 H new ATOM 0 HG21 VAL A 26 30.451 16.571 -17.336 1.00 0.00 H new ATOM 0 HG22 VAL A 26 29.414 16.956 -15.941 1.00 0.00 H new ATOM 0 HG23 VAL A 26 30.517 18.189 -16.597 1.00 0.00 H new ATOM 410 N ARG A 27 29.651 18.208 -12.683 1.00 0.00 N ATOM 411 CA ARG A 27 28.640 18.252 -11.599 1.00 0.00 C ATOM 412 C ARG A 27 27.321 18.651 -12.324 1.00 0.00 C ATOM 413 O ARG A 27 27.011 19.835 -12.497 1.00 0.00 O ATOM 414 CB ARG A 27 29.190 19.228 -10.518 1.00 0.00 C ATOM 415 CG ARG A 27 28.400 19.287 -9.190 1.00 0.00 C ATOM 416 CD ARG A 27 29.029 20.217 -8.139 1.00 0.00 C ATOM 417 NE ARG A 27 28.199 20.230 -6.908 1.00 0.00 N ATOM 418 CZ ARG A 27 28.599 20.628 -5.672 1.00 0.00 C ATOM 419 NH1 ARG A 27 29.817 21.082 -5.343 1.00 0.00 N ATOM 420 NH2 ARG A 27 27.704 20.561 -4.704 1.00 0.00 N ATOM 0 H ARG A 27 29.789 19.112 -13.134 1.00 0.00 H new ATOM 0 HA ARG A 27 28.437 17.329 -11.056 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.219 18.946 -10.293 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.220 20.231 -10.944 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.383 19.621 -9.397 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.327 18.281 -8.776 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.039 19.881 -7.903 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.114 21.227 -8.540 1.00 0.00 H new ATOM 0 HE ARG A 27 27.235 19.909 -6.999 1.00 0.00 H new ATOM 0 HH11 ARG A 27 30.544 21.153 -6.055 1.00 0.00 H new ATOM 0 HH12 ARG A 27 30.016 21.357 -4.381 1.00 0.00 H new ATOM 0 HH21 ARG A 27 26.763 20.222 -4.902 1.00 0.00 H new ATOM 0 HH22 ARG A 27 27.954 20.848 -3.758 1.00 0.00 H new ATOM 434 N CYS A 28 26.588 17.601 -12.749 1.00 0.00 N ATOM 435 CA CYS A 28 25.419 17.689 -13.659 1.00 0.00 C ATOM 436 C CYS A 28 24.164 18.254 -12.958 1.00 0.00 C ATOM 437 O CYS A 28 23.813 17.810 -11.861 1.00 0.00 O ATOM 438 CB CYS A 28 25.160 16.246 -14.142 1.00 0.00 C ATOM 439 SG CYS A 28 23.725 16.048 -15.207 1.00 0.00 S ATOM 0 H CYS A 28 26.795 16.644 -12.464 1.00 0.00 H new ATOM 0 HA CYS A 28 25.629 18.374 -14.481 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.042 15.894 -14.677 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.038 15.603 -13.270 1.00 0.00 H new ATOM 444 N GLU A 29 23.510 19.239 -13.624 1.00 0.00 N ATOM 445 CA GLU A 29 22.267 19.957 -13.170 1.00 0.00 C ATOM 446 C GLU A 29 22.527 20.791 -11.902 1.00 0.00 C ATOM 447 O GLU A 29 23.053 20.235 -10.913 1.00 0.00 O ATOM 448 CB GLU A 29 20.959 19.118 -12.981 1.00 0.00 C ATOM 449 CG GLU A 29 20.378 18.455 -14.247 1.00 0.00 C ATOM 450 CD GLU A 29 19.134 17.634 -13.937 1.00 0.00 C ATOM 451 OE1 GLU A 29 18.020 18.200 -13.951 1.00 0.00 O ATOM 452 OE2 GLU A 29 19.264 16.418 -13.678 1.00 0.00 O ATOM 453 OXT GLU A 29 22.201 21.998 -11.896 1.00 0.00 O ATOM 0 H GLU A 29 23.838 19.576 -14.529 1.00 0.00 H new ATOM 0 HA GLU A 29 22.054 20.589 -14.032 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.158 18.337 -12.247 1.00 0.00 H new ATOM 0 HB3 GLU A 29 20.195 19.768 -12.555 1.00 0.00 H new ATOM 0 HG2 GLU A 29 20.132 19.224 -14.980 1.00 0.00 H new ATOM 0 HG3 GLU A 29 21.133 17.813 -14.700 1.00 0.00 H new TER 460 GLU A 29