USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 227 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 USER MOD Single : A 2 LYS NZ :NH3+ -173:sc= 0.426 (180deg=0.423) 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 USER MOD Single : A 9 SER OG : rot -34:sc= 0.806 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0506 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 33:sc= 0.381 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.734 9.227 -18.170 1.00 0.00 N ATOM 2 CA SER A 1 26.042 10.429 -17.373 1.00 0.00 C ATOM 3 C SER A 1 27.442 10.952 -17.762 1.00 0.00 C ATOM 4 O SER A 1 28.415 10.188 -17.738 1.00 0.00 O ATOM 5 CB SER A 1 25.996 10.081 -15.881 1.00 0.00 C ATOM 6 OG SER A 1 24.687 9.672 -15.507 1.00 0.00 O ATOM 0 H1 SER A 1 24.792 8.871 -17.911 1.00 0.00 H new ATOM 0 H2 SER A 1 25.747 9.468 -19.182 1.00 0.00 H new ATOM 0 H3 SER A 1 26.446 8.493 -17.980 1.00 0.00 H new ATOM 0 HA SER A 1 25.304 11.206 -17.573 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.708 9.285 -15.665 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.296 10.946 -15.290 1.00 0.00 H new ATOM 0 HG SER A 1 24.673 9.451 -14.552 1.00 0.00 H new ATOM 14 N LYS A 2 27.517 12.255 -18.110 1.00 0.00 N ATOM 15 CA LYS A 2 28.778 12.947 -18.517 1.00 0.00 C ATOM 16 C LYS A 2 28.760 14.385 -17.937 1.00 0.00 C ATOM 17 O LYS A 2 27.810 15.125 -18.218 1.00 0.00 O ATOM 18 CB LYS A 2 29.078 12.917 -20.048 1.00 0.00 C ATOM 19 CG LYS A 2 28.071 13.499 -21.086 1.00 0.00 C ATOM 20 CD LYS A 2 28.522 13.365 -22.559 1.00 0.00 C ATOM 21 CE LYS A 2 27.545 13.920 -23.616 1.00 0.00 C ATOM 22 NZ LYS A 2 27.604 15.388 -23.776 1.00 0.00 N ATOM 0 H LYS A 2 26.702 12.869 -18.119 1.00 0.00 H new ATOM 0 HA LYS A 2 29.612 12.387 -18.095 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.023 13.439 -20.196 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.244 11.874 -20.318 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.112 12.995 -20.965 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.907 14.553 -20.863 1.00 0.00 H new ATOM 0 HD2 LYS A 2 29.479 13.875 -22.674 1.00 0.00 H new ATOM 0 HD3 LYS A 2 28.695 12.310 -22.771 1.00 0.00 H new ATOM 0 HE2 LYS A 2 27.760 13.451 -24.576 1.00 0.00 H new ATOM 0 HE3 LYS A 2 26.529 13.635 -23.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.842 15.699 -24.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.488 15.843 -22.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 28.524 15.656 -24.180 1.00 0.00 H new ATOM 36 N TYR A 3 29.809 14.753 -17.166 1.00 0.00 N ATOM 37 CA TYR A 3 29.926 16.076 -16.505 1.00 0.00 C ATOM 38 C TYR A 3 30.532 17.116 -17.471 1.00 0.00 C ATOM 39 O TYR A 3 31.596 16.831 -18.032 1.00 0.00 O ATOM 40 CB TYR A 3 30.771 15.958 -15.209 1.00 0.00 C ATOM 41 CG TYR A 3 32.316 15.708 -15.257 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.856 14.569 -15.847 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.192 16.655 -14.730 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.225 14.397 -15.927 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.557 16.455 -14.774 1.00 0.00 C ATOM 46 CZ TYR A 3 35.074 15.332 -15.380 1.00 0.00 C ATOM 47 OH TYR A 3 36.431 15.150 -15.446 1.00 0.00 O ATOM 0 H TYR A 3 30.602 14.139 -16.983 1.00 0.00 H new ATOM 0 HA TYR A 3 28.928 16.418 -16.230 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.617 16.879 -14.646 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.338 15.149 -14.621 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.198 13.811 -16.247 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.798 17.556 -14.282 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.630 13.526 -16.420 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.222 17.182 -14.331 1.00 0.00 H new ATOM 0 HH TYR A 3 36.884 15.904 -15.013 1.00 0.00 H new ATOM 57 N GLU A 4 29.902 18.295 -17.590 1.00 0.00 N ATOM 58 CA GLU A 4 30.475 19.444 -18.345 1.00 0.00 C ATOM 59 C GLU A 4 30.714 20.492 -17.224 1.00 0.00 C ATOM 60 O GLU A 4 29.769 21.202 -16.866 1.00 0.00 O ATOM 61 CB GLU A 4 29.572 19.738 -19.595 1.00 0.00 C ATOM 62 CG GLU A 4 29.437 21.185 -20.123 1.00 0.00 C ATOM 63 CD GLU A 4 28.469 21.335 -21.296 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.274 20.994 -21.150 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.896 21.820 -22.365 1.00 0.00 O ATOM 0 H GLU A 4 28.991 18.488 -17.174 1.00 0.00 H new ATOM 0 HA GLU A 4 31.431 19.336 -18.858 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.945 19.126 -20.416 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.568 19.382 -19.362 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.105 21.828 -19.308 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.420 21.541 -20.430 1.00 0.00 H new ATOM 72 N TYR A 5 31.956 20.537 -16.682 1.00 0.00 N ATOM 73 CA TYR A 5 32.344 21.463 -15.589 1.00 0.00 C ATOM 74 C TYR A 5 33.306 22.463 -16.224 1.00 0.00 C ATOM 75 O TYR A 5 34.319 22.082 -16.822 1.00 0.00 O ATOM 76 CB TYR A 5 32.879 20.723 -14.315 1.00 0.00 C ATOM 77 CG TYR A 5 34.365 20.317 -14.052 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.187 19.801 -15.047 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.918 20.529 -12.788 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.532 19.582 -14.810 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.265 20.326 -12.561 1.00 0.00 C ATOM 82 CZ TYR A 5 37.071 19.850 -13.570 1.00 0.00 C ATOM 83 OH TYR A 5 38.411 19.668 -13.351 1.00 0.00 O ATOM 0 H TYR A 5 32.717 19.932 -16.990 1.00 0.00 H new ATOM 0 HA TYR A 5 31.486 21.995 -15.179 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.588 21.344 -13.468 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.304 19.800 -14.246 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.771 19.568 -16.016 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.284 20.856 -11.977 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.162 19.200 -15.599 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.687 20.541 -11.590 1.00 0.00 H new ATOM 0 HH TYR A 5 38.626 19.904 -12.424 1.00 0.00 H new ATOM 93 N THR A 6 32.905 23.731 -16.105 1.00 0.00 N ATOM 94 CA THR A 6 33.540 24.853 -16.824 1.00 0.00 C ATOM 95 C THR A 6 34.355 25.651 -15.772 1.00 0.00 C ATOM 96 O THR A 6 33.853 25.948 -14.679 1.00 0.00 O ATOM 97 CB THR A 6 32.433 25.689 -17.534 1.00 0.00 C ATOM 98 OG1 THR A 6 31.421 24.863 -18.107 1.00 0.00 O ATOM 99 CG2 THR A 6 32.967 26.516 -18.703 1.00 0.00 C ATOM 0 H THR A 6 32.129 24.016 -15.507 1.00 0.00 H new ATOM 0 HA THR A 6 34.222 24.531 -17.611 1.00 0.00 H new ATOM 0 HB THR A 6 32.043 26.329 -16.742 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.746 25.426 -18.540 1.00 0.00 H new ATOM 0 HG21 THR A 6 32.149 27.076 -19.156 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.725 27.211 -18.341 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.408 25.852 -19.447 1.00 0.00 H new ATOM 107 N ILE A 7 35.597 26.007 -16.151 1.00 0.00 N ATOM 108 CA ILE A 7 36.605 26.536 -15.200 1.00 0.00 C ATOM 109 C ILE A 7 37.106 27.820 -15.985 1.00 0.00 C ATOM 110 O ILE A 7 37.955 27.582 -16.854 1.00 0.00 O ATOM 111 CB ILE A 7 37.683 25.443 -14.745 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.158 24.110 -14.068 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.697 26.057 -13.736 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.528 23.033 -14.946 1.00 0.00 C ATOM 0 H ILE A 7 35.932 25.939 -17.112 1.00 0.00 H new ATOM 0 HA ILE A 7 36.244 26.804 -14.207 1.00 0.00 H new ATOM 0 HB ILE A 7 38.112 25.157 -15.705 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.997 23.656 -13.541 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.423 24.391 -13.314 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.421 25.298 -13.440 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.218 26.891 -14.206 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.163 26.413 -12.855 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.224 22.190 -14.326 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.655 23.443 -15.455 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.254 22.696 -15.686 1.00 0.00 H new HETATM 126 N DPR A 8 36.675 29.126 -15.775 1.00 0.00 N HETATM 127 CA DPR A 8 37.351 30.295 -16.395 1.00 0.00 C HETATM 128 CB DPR A 8 37.121 31.393 -15.340 1.00 0.00 C HETATM 129 CG DPR A 8 35.786 31.082 -14.656 1.00 0.00 C HETATM 130 CD DPR A 8 35.661 29.565 -14.772 1.00 0.00 C HETATM 131 C DPR A 8 36.803 30.598 -17.821 1.00 0.00 C HETATM 132 O DPR A 8 35.704 31.153 -17.960 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.785 31.405 -13.615 1.00 0.00 H new HETATM 0 HG2 DPR A 8 34.957 31.590 -15.148 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.657 29.283 -15.088 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.838 29.087 -13.808 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.933 31.406 -14.613 1.00 0.00 H new HETATM 0 HB2 DPR A 8 37.095 32.378 -15.807 1.00 0.00 H new HETATM 0 HA DPR A 8 38.413 30.161 -16.602 1.00 0.00 H new ATOM 140 N SER A 9 37.577 30.205 -18.846 1.00 0.00 N ATOM 141 CA SER A 9 37.125 30.210 -20.266 1.00 0.00 C ATOM 142 C SER A 9 37.147 28.800 -20.936 1.00 0.00 C ATOM 143 O SER A 9 36.890 28.715 -22.145 1.00 0.00 O ATOM 144 CB SER A 9 38.021 31.223 -21.005 1.00 0.00 C ATOM 145 OG SER A 9 37.607 31.342 -22.359 1.00 0.00 O ATOM 0 H SER A 9 38.534 29.874 -18.724 1.00 0.00 H new ATOM 0 HA SER A 9 36.076 30.501 -20.318 1.00 0.00 H new ATOM 0 HB2 SER A 9 37.968 32.194 -20.513 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.061 30.900 -20.961 1.00 0.00 H new ATOM 0 HG SER A 9 37.278 30.476 -22.678 1.00 0.00 H new ATOM 151 N TYR A 10 37.420 27.711 -20.172 1.00 0.00 N ATOM 152 CA TYR A 10 37.699 26.367 -20.729 1.00 0.00 C ATOM 153 C TYR A 10 36.585 25.409 -20.251 1.00 0.00 C ATOM 154 O TYR A 10 36.362 25.299 -19.037 1.00 0.00 O ATOM 155 CB TYR A 10 39.104 25.921 -20.224 1.00 0.00 C ATOM 156 CG TYR A 10 39.846 24.974 -21.185 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.646 23.600 -21.126 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.735 25.491 -22.124 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.323 22.760 -21.989 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.409 24.645 -22.982 1.00 0.00 C ATOM 161 CZ TYR A 10 41.204 23.281 -22.915 1.00 0.00 C ATOM 162 OH TYR A 10 41.874 22.446 -23.769 1.00 0.00 O ATOM 0 H TYR A 10 37.452 27.743 -19.153 1.00 0.00 H new ATOM 0 HA TYR A 10 37.707 26.366 -21.819 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.717 26.807 -20.059 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.991 25.427 -19.259 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.959 23.187 -20.403 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.898 26.557 -22.181 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.162 21.693 -21.939 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.098 25.051 -23.707 1.00 0.00 H new ATOM 0 HH TYR A 10 42.453 22.975 -24.357 1.00 0.00 H new ATOM 172 N THR A 11 35.910 24.721 -21.198 1.00 0.00 N ATOM 173 CA THR A 11 34.802 23.779 -20.900 1.00 0.00 C ATOM 174 C THR A 11 35.459 22.374 -20.884 1.00 0.00 C ATOM 175 O THR A 11 35.984 21.923 -21.910 1.00 0.00 O ATOM 176 CB THR A 11 33.685 23.931 -21.976 1.00 0.00 C ATOM 177 OG1 THR A 11 33.401 25.304 -22.238 1.00 0.00 O ATOM 178 CG2 THR A 11 32.331 23.296 -21.611 1.00 0.00 C ATOM 0 H THR A 11 36.117 24.802 -22.194 1.00 0.00 H new ATOM 0 HA THR A 11 34.311 23.967 -19.945 1.00 0.00 H new ATOM 0 HB THR A 11 34.103 23.408 -22.836 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.698 25.369 -22.918 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.623 23.457 -22.424 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.462 22.226 -21.450 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.948 23.755 -20.700 1.00 0.00 H new ATOM 186 N PHE A 12 35.408 21.737 -19.705 1.00 0.00 N ATOM 187 CA PHE A 12 35.991 20.380 -19.499 1.00 0.00 C ATOM 188 C PHE A 12 34.780 19.416 -19.459 1.00 0.00 C ATOM 189 O PHE A 12 33.962 19.505 -18.534 1.00 0.00 O ATOM 190 CB PHE A 12 36.844 20.319 -18.210 1.00 0.00 C ATOM 191 CG PHE A 12 38.188 21.084 -18.219 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.225 22.433 -17.876 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.387 20.424 -18.463 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.431 23.089 -17.736 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.591 21.091 -18.335 1.00 0.00 C ATOM 196 CZ PHE A 12 40.613 22.420 -17.961 1.00 0.00 C ATOM 0 H PHE A 12 34.971 22.131 -18.872 1.00 0.00 H new ATOM 0 HA PHE A 12 36.680 20.105 -20.298 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.241 20.703 -17.387 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.052 19.272 -17.991 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.302 22.971 -17.718 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.378 19.384 -18.754 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.448 24.130 -17.449 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.518 20.571 -18.528 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.556 22.934 -17.845 1.00 0.00 H new ATOM 206 N ARG A 13 34.652 18.541 -20.483 1.00 0.00 N ATOM 207 CA ARG A 13 33.432 17.705 -20.700 1.00 0.00 C ATOM 208 C ARG A 13 33.911 16.226 -20.832 1.00 0.00 C ATOM 209 O ARG A 13 34.698 15.943 -21.745 1.00 0.00 O ATOM 210 CB ARG A 13 32.544 18.108 -21.926 1.00 0.00 C ATOM 211 CG ARG A 13 32.218 19.583 -22.293 1.00 0.00 C ATOM 212 CD ARG A 13 31.336 19.737 -23.554 1.00 0.00 C ATOM 213 NE ARG A 13 31.217 21.154 -23.977 1.00 0.00 N ATOM 214 CZ ARG A 13 30.651 21.606 -25.126 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.095 20.851 -26.085 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.646 22.913 -25.316 1.00 0.00 N ATOM 0 H ARG A 13 35.381 18.390 -21.181 1.00 0.00 H new ATOM 0 HA ARG A 13 32.774 17.861 -19.845 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.015 17.668 -22.805 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.586 17.605 -21.792 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.713 20.054 -21.449 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.152 20.123 -22.447 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.761 19.150 -24.368 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.343 19.333 -23.354 1.00 0.00 H new ATOM 0 HE ARG A 13 31.597 21.857 -23.343 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.072 19.836 -25.986 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.695 21.292 -26.914 1.00 0.00 H new ATOM 0 HH21 ARG A 13 31.055 23.532 -24.616 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.233 23.304 -26.163 1.00 0.00 H new ATOM 230 N GLY A 14 33.432 15.320 -19.949 1.00 0.00 N ATOM 231 CA GLY A 14 33.782 13.874 -20.000 1.00 0.00 C ATOM 232 C GLY A 14 32.960 12.921 -19.045 1.00 0.00 C ATOM 233 O GLY A 14 31.919 13.415 -18.600 1.00 0.00 O ATOM 0 H GLY A 14 32.798 15.563 -19.187 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.652 13.526 -21.025 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.840 13.769 -19.760 1.00 0.00 H new ATOM 237 N PRO A 15 33.303 11.620 -18.678 1.00 0.00 N ATOM 238 CA PRO A 15 32.447 10.781 -17.781 1.00 0.00 C ATOM 239 C PRO A 15 32.774 10.923 -16.250 1.00 0.00 C ATOM 240 O PRO A 15 33.878 11.347 -15.891 1.00 0.00 O ATOM 241 CB PRO A 15 32.686 9.377 -18.367 1.00 0.00 C ATOM 242 CG PRO A 15 34.140 9.359 -18.817 1.00 0.00 C ATOM 243 CD PRO A 15 34.384 10.791 -19.293 1.00 0.00 C ATOM 0 HA PRO A 15 31.397 11.074 -17.775 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.498 8.605 -17.621 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.015 9.183 -19.204 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.809 9.088 -18.001 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.304 8.637 -19.617 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.368 11.142 -18.984 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.351 10.851 -20.381 1.00 0.00 H new ATOM 251 N GLY A 16 31.810 10.523 -15.390 1.00 0.00 N ATOM 252 CA GLY A 16 31.976 10.480 -13.917 1.00 0.00 C ATOM 253 C GLY A 16 31.674 11.853 -13.302 1.00 0.00 C ATOM 254 O GLY A 16 32.455 12.773 -13.554 1.00 0.00 O ATOM 0 H GLY A 16 30.887 10.218 -15.700 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.309 9.730 -13.492 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.994 10.179 -13.668 1.00 0.00 H new ATOM 258 N CYS A 17 30.556 11.973 -12.559 1.00 0.00 N ATOM 259 CA CYS A 17 30.024 13.284 -12.093 1.00 0.00 C ATOM 260 C CYS A 17 30.440 13.626 -10.599 1.00 0.00 C ATOM 261 O CYS A 17 29.683 13.208 -9.710 1.00 0.00 O ATOM 262 CB CYS A 17 28.509 13.342 -12.375 1.00 0.00 C ATOM 263 SG CYS A 17 28.149 13.203 -14.134 1.00 0.00 S ATOM 0 H CYS A 17 29.995 11.175 -12.263 1.00 0.00 H new ATOM 0 HA CYS A 17 30.490 14.088 -12.663 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.008 12.537 -11.837 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.104 14.280 -11.994 1.00 0.00 H new ATOM 268 N PRO A 18 31.541 14.401 -10.243 1.00 0.00 N ATOM 269 CA PRO A 18 31.785 14.890 -8.854 1.00 0.00 C ATOM 270 C PRO A 18 30.964 16.182 -8.488 1.00 0.00 C ATOM 271 O PRO A 18 30.280 16.753 -9.346 1.00 0.00 O ATOM 272 CB PRO A 18 33.326 15.047 -8.876 1.00 0.00 C ATOM 273 CG PRO A 18 33.710 15.483 -10.288 1.00 0.00 C ATOM 274 CD PRO A 18 32.668 14.777 -11.144 1.00 0.00 C ATOM 0 HA PRO A 18 31.440 14.227 -8.060 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.649 15.786 -8.143 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.813 14.107 -8.617 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.665 16.566 -10.405 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.723 15.176 -10.546 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.320 15.431 -11.944 1.00 0.00 H new ATOM 0 HD3 PRO A 18 33.094 13.892 -11.618 1.00 0.00 H new ATOM 282 N THR A 19 31.066 16.631 -7.212 1.00 0.00 N ATOM 283 CA THR A 19 30.566 17.955 -6.735 1.00 0.00 C ATOM 284 C THR A 19 31.512 19.127 -7.153 1.00 0.00 C ATOM 285 O THR A 19 32.692 18.895 -7.452 1.00 0.00 O ATOM 286 CB THR A 19 30.333 17.917 -5.187 1.00 0.00 C ATOM 287 OG1 THR A 19 31.264 17.096 -4.486 1.00 0.00 O ATOM 288 CG2 THR A 19 28.912 17.557 -4.780 1.00 0.00 C ATOM 0 H THR A 19 31.502 16.081 -6.472 1.00 0.00 H new ATOM 0 HA THR A 19 29.610 18.150 -7.221 1.00 0.00 H new ATOM 0 HB THR A 19 30.506 18.950 -4.886 1.00 0.00 H new ATOM 0 HG1 THR A 19 31.063 17.119 -3.527 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.835 17.553 -3.693 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.219 18.292 -5.190 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.663 16.568 -5.165 1.00 0.00 H new ATOM 296 N VAL A 20 30.971 20.380 -7.150 1.00 0.00 N ATOM 297 CA VAL A 20 31.718 21.597 -7.594 1.00 0.00 C ATOM 298 C VAL A 20 31.511 22.802 -6.606 1.00 0.00 C ATOM 299 O VAL A 20 30.471 22.905 -5.944 1.00 0.00 O ATOM 300 CB VAL A 20 31.504 21.978 -9.126 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.179 21.001 -10.120 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.058 22.315 -9.590 1.00 0.00 C ATOM 0 H VAL A 20 30.018 20.574 -6.844 1.00 0.00 H new ATOM 0 HA VAL A 20 32.774 21.332 -7.544 1.00 0.00 H new ATOM 0 HB VAL A 20 32.029 22.933 -9.157 1.00 0.00 H new ATOM 0 HG11 VAL A 20 31.986 21.330 -11.141 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.254 20.985 -9.941 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.772 20.000 -9.979 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.064 22.555 -10.653 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.410 21.456 -9.415 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.685 23.171 -9.027 1.00 0.00 H new ATOM 312 N LYS A 21 32.533 23.690 -6.544 1.00 0.00 N ATOM 313 CA LYS A 21 32.540 24.931 -5.735 1.00 0.00 C ATOM 314 C LYS A 21 31.754 26.134 -6.407 1.00 0.00 C ATOM 315 O LYS A 21 31.513 25.995 -7.616 1.00 0.00 O ATOM 316 CB LYS A 21 34.030 25.283 -5.400 1.00 0.00 C ATOM 317 CG LYS A 21 35.155 25.569 -6.443 1.00 0.00 C ATOM 318 CD LYS A 21 34.973 26.810 -7.348 1.00 0.00 C ATOM 319 CE LYS A 21 36.201 27.281 -8.156 1.00 0.00 C ATOM 320 NZ LYS A 21 37.179 28.042 -7.351 1.00 0.00 N ATOM 0 H LYS A 21 33.397 23.558 -7.069 1.00 0.00 H new ATOM 0 HA LYS A 21 31.989 24.754 -4.811 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.989 26.164 -4.760 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.398 24.460 -4.787 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.097 25.677 -5.905 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.253 24.693 -7.084 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.167 26.600 -8.051 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.643 27.639 -6.722 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.696 26.412 -8.589 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.864 27.902 -8.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.977 28.328 -7.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.721 28.889 -6.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.528 27.446 -6.574 1.00 0.00 H new ATOM 334 N PRO A 22 31.364 27.328 -5.792 1.00 0.00 N ATOM 335 CA PRO A 22 30.646 28.421 -6.515 1.00 0.00 C ATOM 336 C PRO A 22 31.579 29.150 -7.527 1.00 0.00 C ATOM 337 O PRO A 22 32.685 29.545 -7.141 1.00 0.00 O ATOM 338 CB PRO A 22 30.112 29.323 -5.391 1.00 0.00 C ATOM 339 CG PRO A 22 31.024 29.098 -4.188 1.00 0.00 C ATOM 340 CD PRO A 22 31.471 27.649 -4.341 1.00 0.00 C ATOM 0 HA PRO A 22 29.832 28.061 -7.144 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.122 30.370 -5.695 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.080 29.071 -5.148 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.873 29.782 -4.195 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.495 29.257 -3.249 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.494 27.519 -3.989 1.00 0.00 H new ATOM 0 HD3 PRO A 22 30.843 26.984 -3.749 1.00 0.00 H new HETATM 348 N DAL A 23 31.121 29.280 -8.788 1.00 0.00 N HETATM 349 CA DAL A 23 31.978 29.700 -9.937 1.00 0.00 C HETATM 350 CB DAL A 23 31.534 31.113 -10.356 1.00 0.00 C HETATM 351 C DAL A 23 31.933 28.615 -11.064 1.00 0.00 C HETATM 352 O DAL A 23 31.404 28.828 -12.163 1.00 0.00 O HETATM 0 HB3 DAL A 23 30.485 31.092 -10.652 1.00 0.00 H new HETATM 0 HB2 DAL A 23 31.661 31.798 -9.517 1.00 0.00 H new HETATM 0 HB1 DAL A 23 32.141 31.451 -11.196 1.00 0.00 H new HETATM 0 HA DAL A 23 33.033 29.767 -9.673 1.00 0.00 H new ATOM 358 N VAL A 24 32.478 27.410 -10.739 1.00 0.00 N ATOM 359 CA VAL A 24 32.447 26.178 -11.597 1.00 0.00 C ATOM 360 C VAL A 24 31.017 25.573 -11.363 1.00 0.00 C ATOM 361 O VAL A 24 30.682 25.250 -10.216 1.00 0.00 O ATOM 362 CB VAL A 24 33.616 25.168 -11.241 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.637 23.837 -12.063 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.058 25.759 -11.298 1.00 0.00 C ATOM 0 H VAL A 24 32.963 27.258 -9.855 1.00 0.00 H new ATOM 0 HA VAL A 24 32.617 26.403 -12.650 1.00 0.00 H new ATOM 0 HB VAL A 24 33.352 24.950 -10.206 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.476 23.222 -11.738 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.705 23.295 -11.901 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.744 24.066 -13.123 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.779 24.984 -11.037 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.263 26.122 -12.305 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.141 26.585 -10.591 1.00 0.00 H new ATOM 374 N THR A 25 30.222 25.446 -12.443 1.00 0.00 N ATOM 375 CA THR A 25 28.831 24.974 -12.398 1.00 0.00 C ATOM 376 C THR A 25 28.773 23.871 -13.493 1.00 0.00 C ATOM 377 O THR A 25 28.713 24.118 -14.704 1.00 0.00 O ATOM 378 CB THR A 25 27.802 26.092 -12.676 1.00 0.00 C ATOM 379 OG1 THR A 25 28.128 26.785 -13.875 1.00 0.00 O ATOM 380 CG2 THR A 25 27.534 27.122 -11.560 1.00 0.00 C ATOM 0 H THR A 25 30.537 25.673 -13.386 1.00 0.00 H new ATOM 0 HA THR A 25 28.567 24.610 -11.405 1.00 0.00 H new ATOM 0 HB THR A 25 26.869 25.534 -12.755 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.536 26.162 -14.512 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.791 27.843 -11.901 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.162 26.609 -10.673 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.460 27.643 -11.316 1.00 0.00 H new ATOM 388 N ILE A 26 28.729 22.650 -12.967 1.00 0.00 N ATOM 389 CA ILE A 26 28.714 21.355 -13.692 1.00 0.00 C ATOM 390 C ILE A 26 27.401 21.088 -14.516 1.00 0.00 C ATOM 391 O ILE A 26 26.369 21.715 -14.243 1.00 0.00 O ATOM 392 CB ILE A 26 29.108 20.285 -12.567 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.790 18.995 -13.151 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.966 19.861 -11.554 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.908 18.404 -12.262 1.00 0.00 C ATOM 0 H ILE A 26 28.701 22.515 -11.956 1.00 0.00 H new ATOM 0 HA ILE A 26 29.428 21.312 -14.515 1.00 0.00 H new ATOM 0 HB ILE A 26 29.829 20.854 -11.979 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.026 18.234 -13.306 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.208 19.231 -14.130 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.361 19.134 -10.845 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.614 20.740 -11.014 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.137 19.417 -12.105 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.323 17.517 -12.741 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.695 19.145 -12.127 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.495 18.132 -11.291 1.00 0.00 H new ATOM 407 N ARG A 27 27.465 20.129 -15.467 1.00 0.00 N ATOM 408 CA ARG A 27 26.267 19.579 -16.150 1.00 0.00 C ATOM 409 C ARG A 27 26.563 18.088 -16.351 1.00 0.00 C ATOM 410 O ARG A 27 27.263 17.646 -17.269 1.00 0.00 O ATOM 411 CB ARG A 27 25.920 20.191 -17.523 1.00 0.00 C ATOM 412 CG ARG A 27 25.317 21.582 -17.526 1.00 0.00 C ATOM 413 CD ARG A 27 25.063 22.191 -18.911 1.00 0.00 C ATOM 414 NE ARG A 27 24.480 23.552 -18.764 1.00 0.00 N ATOM 415 CZ ARG A 27 23.178 23.905 -18.938 1.00 0.00 C ATOM 416 NH1 ARG A 27 22.176 23.081 -19.274 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.873 25.176 -18.757 1.00 0.00 N ATOM 0 H ARG A 27 28.342 19.715 -15.783 1.00 0.00 H new ATOM 0 HA ARG A 27 25.404 19.808 -15.525 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.830 20.215 -18.122 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.225 19.520 -18.027 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.372 21.550 -16.984 1.00 0.00 H new ATOM 0 HG3 ARG A 27 25.980 22.247 -16.972 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.996 22.244 -19.472 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.385 21.554 -19.480 1.00 0.00 H new ATOM 0 HE ARG A 27 25.125 24.299 -18.506 1.00 0.00 H new ATOM 0 HH11 ARG A 27 22.360 22.089 -19.423 1.00 0.00 H new ATOM 0 HH12 ARG A 27 21.229 23.446 -19.380 1.00 0.00 H new ATOM 0 HH21 ARG A 27 23.600 25.843 -18.499 1.00 0.00 H new ATOM 0 HH22 ARG A 27 21.910 25.491 -18.876 1.00 0.00 H new ATOM 431 N CYS A 28 25.930 17.327 -15.466 1.00 0.00 N ATOM 432 CA CYS A 28 25.864 15.849 -15.576 1.00 0.00 C ATOM 433 C CYS A 28 24.592 15.554 -16.418 1.00 0.00 C ATOM 434 O CYS A 28 23.462 15.547 -15.914 1.00 0.00 O ATOM 435 CB CYS A 28 25.879 15.203 -14.190 1.00 0.00 C ATOM 436 SG CYS A 28 26.183 13.444 -14.344 1.00 0.00 S ATOM 0 H CYS A 28 25.445 17.701 -14.650 1.00 0.00 H new ATOM 0 HA CYS A 28 26.731 15.414 -16.073 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.651 15.662 -13.573 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.927 15.374 -13.688 1.00 0.00 H new ATOM 441 N GLU A 29 24.840 15.418 -17.737 1.00 0.00 N ATOM 442 CA GLU A 29 23.792 15.440 -18.799 1.00 0.00 C ATOM 443 C GLU A 29 22.999 14.118 -18.824 1.00 0.00 C ATOM 444 O GLU A 29 23.622 13.037 -18.906 1.00 0.00 O ATOM 445 CB GLU A 29 24.405 15.709 -20.209 1.00 0.00 C ATOM 446 CG GLU A 29 24.868 17.154 -20.509 1.00 0.00 C ATOM 447 CD GLU A 29 25.495 17.284 -21.890 1.00 0.00 C ATOM 448 OE1 GLU A 29 24.766 17.159 -22.899 1.00 0.00 O ATOM 449 OE2 GLU A 29 26.720 17.518 -21.973 1.00 0.00 O ATOM 450 OXT GLU A 29 21.752 14.168 -18.762 1.00 0.00 O ATOM 0 H GLU A 29 25.782 15.288 -18.107 1.00 0.00 H new ATOM 0 HA GLU A 29 23.113 16.258 -18.556 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.260 15.045 -20.339 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.666 15.427 -20.959 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.016 17.829 -20.434 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.589 17.466 -19.754 1.00 0.00 H new TER 457 GLU A 29