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 Set 1.1: A 6 THR OG1 : rot 180:sc= -0.14 USER MOD Set 1.2: A 11 THR OG1 : rot 180:sc= -0.114 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot -60:sc= 0.113 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc=-0.00324 (180deg=-0.00324) 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 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+ -144:sc= 0 (180deg=-0.597) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 19.732 22.168 -16.835 1.00 0.00 N ATOM 2 CA SER A 1 20.651 21.642 -15.809 1.00 0.00 C ATOM 3 C SER A 1 22.048 22.268 -16.012 1.00 0.00 C ATOM 4 O SER A 1 22.604 22.187 -17.115 1.00 0.00 O ATOM 5 CB SER A 1 20.723 20.114 -15.919 1.00 0.00 C ATOM 6 OG SER A 1 19.452 19.538 -15.649 1.00 0.00 O ATOM 0 H1 SER A 1 18.789 21.750 -16.703 1.00 0.00 H new ATOM 0 H2 SER A 1 19.668 23.202 -16.746 1.00 0.00 H new ATOM 0 H3 SER A 1 20.090 21.923 -17.780 1.00 0.00 H new ATOM 0 HA SER A 1 20.288 21.901 -14.814 1.00 0.00 H new ATOM 0 HB2 SER A 1 21.053 19.830 -16.918 1.00 0.00 H new ATOM 0 HB3 SER A 1 21.462 19.727 -15.217 1.00 0.00 H new ATOM 0 HG SER A 1 19.169 19.780 -14.743 1.00 0.00 H new ATOM 14 N LYS A 2 22.593 22.876 -14.936 1.00 0.00 N ATOM 15 CA LYS A 2 23.900 23.575 -14.945 1.00 0.00 C ATOM 16 C LYS A 2 25.016 22.551 -14.588 1.00 0.00 C ATOM 17 O LYS A 2 25.119 22.116 -13.436 1.00 0.00 O ATOM 18 CB LYS A 2 23.799 24.786 -13.966 1.00 0.00 C ATOM 19 CG LYS A 2 24.985 25.795 -13.866 1.00 0.00 C ATOM 20 CD LYS A 2 26.204 25.418 -12.970 1.00 0.00 C ATOM 21 CE LYS A 2 26.046 25.688 -11.458 1.00 0.00 C ATOM 22 NZ LYS A 2 27.261 25.310 -10.722 1.00 0.00 N ATOM 0 H LYS A 2 22.134 22.896 -14.025 1.00 0.00 H new ATOM 0 HA LYS A 2 24.160 23.976 -15.924 1.00 0.00 H new ATOM 0 HB2 LYS A 2 22.910 25.354 -14.240 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.626 24.385 -12.967 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.357 25.972 -14.875 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.586 26.742 -13.503 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.417 24.358 -13.109 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.075 25.967 -13.327 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.832 26.744 -11.295 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.195 25.127 -11.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.127 25.502 -9.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.450 24.297 -10.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 28.067 25.864 -11.076 1.00 0.00 H new ATOM 36 N TYR A 3 25.859 22.238 -15.595 1.00 0.00 N ATOM 37 CA TYR A 3 27.131 21.506 -15.439 1.00 0.00 C ATOM 38 C TYR A 3 28.208 22.524 -14.990 1.00 0.00 C ATOM 39 O TYR A 3 28.303 23.624 -15.552 1.00 0.00 O ATOM 40 CB TYR A 3 27.525 20.837 -16.792 1.00 0.00 C ATOM 41 CG TYR A 3 27.820 21.620 -18.127 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.286 22.868 -18.459 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.597 20.980 -19.090 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.508 23.439 -19.695 1.00 0.00 C ATOM 45 CE2 TYR A 3 28.786 21.539 -20.339 1.00 0.00 C ATOM 46 CZ TYR A 3 28.251 22.771 -20.640 1.00 0.00 C ATOM 47 OH TYR A 3 28.465 23.332 -21.872 1.00 0.00 O ATOM 0 H TYR A 3 25.667 22.495 -16.563 1.00 0.00 H new ATOM 0 HA TYR A 3 27.037 20.716 -14.694 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.417 20.245 -16.587 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.724 20.135 -17.025 1.00 0.00 H new ATOM 0 HD1 TYR A 3 26.687 23.397 -17.732 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.059 20.032 -18.856 1.00 0.00 H new ATOM 0 HE1 TYR A 3 27.098 24.412 -19.921 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.357 21.006 -21.084 1.00 0.00 H new ATOM 0 HH TYR A 3 29.011 22.727 -22.417 1.00 0.00 H new ATOM 57 N GLU A 4 28.947 22.157 -13.930 1.00 0.00 N ATOM 58 CA GLU A 4 30.164 22.889 -13.508 1.00 0.00 C ATOM 59 C GLU A 4 31.230 21.861 -13.933 1.00 0.00 C ATOM 60 O GLU A 4 31.458 20.879 -13.211 1.00 0.00 O ATOM 61 CB GLU A 4 30.137 23.273 -12.006 1.00 0.00 C ATOM 62 CG GLU A 4 31.476 23.818 -11.471 1.00 0.00 C ATOM 63 CD GLU A 4 31.384 24.317 -10.037 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.728 25.355 -9.802 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.966 23.673 -9.137 1.00 0.00 O ATOM 0 H GLU A 4 28.725 21.353 -13.343 1.00 0.00 H new ATOM 0 HA GLU A 4 30.322 23.874 -13.948 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.363 24.024 -11.848 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.855 22.396 -11.423 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.231 23.034 -11.529 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.813 24.632 -12.112 1.00 0.00 H new ATOM 72 N TYR A 5 31.817 22.116 -15.117 1.00 0.00 N ATOM 73 CA TYR A 5 32.646 21.113 -15.796 1.00 0.00 C ATOM 74 C TYR A 5 34.071 21.688 -15.936 1.00 0.00 C ATOM 75 O TYR A 5 34.358 22.391 -16.911 1.00 0.00 O ATOM 76 CB TYR A 5 31.869 20.607 -17.059 1.00 0.00 C ATOM 77 CG TYR A 5 32.165 21.179 -18.464 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.629 22.394 -18.861 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.932 20.459 -19.371 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.830 22.855 -20.149 1.00 0.00 C ATOM 81 CE2 TYR A 5 33.154 20.937 -20.646 1.00 0.00 C ATOM 82 CZ TYR A 5 32.597 22.134 -21.038 1.00 0.00 C ATOM 83 OH TYR A 5 32.796 22.601 -22.311 1.00 0.00 O ATOM 0 H TYR A 5 31.732 23.001 -15.617 1.00 0.00 H new ATOM 0 HA TYR A 5 32.819 20.187 -15.248 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.021 19.529 -17.116 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.809 20.769 -16.866 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.053 22.982 -18.162 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.360 19.513 -19.074 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.382 23.787 -20.461 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.764 20.373 -21.336 1.00 0.00 H new ATOM 0 HH TYR A 5 33.361 21.972 -22.806 1.00 0.00 H new ATOM 93 N THR A 6 34.924 21.389 -14.929 1.00 0.00 N ATOM 94 CA THR A 6 36.334 21.845 -14.877 1.00 0.00 C ATOM 95 C THR A 6 37.172 20.677 -15.450 1.00 0.00 C ATOM 96 O THR A 6 37.119 19.549 -14.943 1.00 0.00 O ATOM 97 CB THR A 6 36.797 22.196 -13.433 1.00 0.00 C ATOM 98 OG1 THR A 6 35.761 22.824 -12.683 1.00 0.00 O ATOM 99 CG2 THR A 6 38.041 23.086 -13.288 1.00 0.00 C ATOM 0 H THR A 6 34.653 20.822 -14.126 1.00 0.00 H new ATOM 0 HA THR A 6 36.457 22.764 -15.451 1.00 0.00 H new ATOM 0 HB THR A 6 37.064 21.210 -13.052 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.087 23.028 -11.782 1.00 0.00 H new ATOM 0 HG21 THR A 6 38.250 23.250 -12.231 1.00 0.00 H new ATOM 0 HG22 THR A 6 38.895 22.596 -13.755 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.862 24.044 -13.775 1.00 0.00 H new ATOM 107 N ILE A 7 37.971 21.027 -16.456 1.00 0.00 N ATOM 108 CA ILE A 7 38.811 20.081 -17.226 1.00 0.00 C ATOM 109 C ILE A 7 40.250 20.302 -16.616 1.00 0.00 C ATOM 110 O ILE A 7 40.768 21.393 -16.896 1.00 0.00 O ATOM 111 CB ILE A 7 38.730 20.180 -18.802 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.317 20.389 -19.453 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.479 18.990 -19.491 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.185 19.365 -19.268 1.00 0.00 C ATOM 0 H ILE A 7 38.062 21.992 -16.773 1.00 0.00 H new ATOM 0 HA ILE A 7 38.454 19.057 -17.116 1.00 0.00 H new ATOM 0 HB ILE A 7 39.238 21.125 -18.997 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.940 21.346 -19.091 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.476 20.495 -20.526 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.403 19.090 -20.574 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.529 19.003 -19.198 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.027 18.048 -19.181 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.297 19.704 -19.801 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.499 18.400 -19.665 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.956 19.264 -18.207 1.00 0.00 H new HETATM 126 N DPR A 8 40.916 19.406 -15.796 1.00 0.00 N HETATM 127 CA DPR A 8 42.257 19.696 -15.222 1.00 0.00 C HETATM 128 CB DPR A 8 42.788 18.298 -14.859 1.00 0.00 C HETATM 129 CG DPR A 8 41.558 17.426 -14.605 1.00 0.00 C HETATM 130 CD DPR A 8 40.513 17.994 -15.559 1.00 0.00 C HETATM 131 C DPR A 8 42.170 20.732 -14.057 1.00 0.00 C HETATM 132 O DPR A 8 41.964 20.388 -12.887 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.761 16.375 -14.813 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.230 17.488 -13.567 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.515 17.939 -15.125 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.487 17.432 -16.492 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.394 17.890 -15.668 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.424 18.341 -13.975 1.00 0.00 H new HETATM 0 HA DPR A 8 42.951 20.195 -15.898 1.00 0.00 H new ATOM 140 N SER A 9 42.281 22.014 -14.465 1.00 0.00 N ATOM 141 CA SER A 9 42.000 23.208 -13.612 1.00 0.00 C ATOM 142 C SER A 9 41.103 24.295 -14.300 1.00 0.00 C ATOM 143 O SER A 9 40.841 25.333 -13.676 1.00 0.00 O ATOM 144 CB SER A 9 43.353 23.814 -13.181 1.00 0.00 C ATOM 145 OG SER A 9 44.071 24.291 -14.311 1.00 0.00 O ATOM 0 H SER A 9 42.573 22.262 -15.411 1.00 0.00 H new ATOM 0 HA SER A 9 41.421 22.871 -12.753 1.00 0.00 H new ATOM 0 HB2 SER A 9 43.185 24.631 -12.479 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.944 23.062 -12.659 1.00 0.00 H new ATOM 0 HG SER A 9 44.925 24.673 -14.019 1.00 0.00 H new ATOM 151 N TYR A 10 40.613 24.053 -15.544 1.00 0.00 N ATOM 152 CA TYR A 10 39.963 25.077 -16.396 1.00 0.00 C ATOM 153 C TYR A 10 38.418 24.942 -16.309 1.00 0.00 C ATOM 154 O TYR A 10 37.876 23.964 -16.841 1.00 0.00 O ATOM 155 CB TYR A 10 40.475 24.878 -17.864 1.00 0.00 C ATOM 156 CG TYR A 10 40.383 26.161 -18.714 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.200 26.499 -19.364 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.469 27.029 -18.785 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.097 27.699 -20.041 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.361 28.219 -19.476 1.00 0.00 C ATOM 161 CZ TYR A 10 40.177 28.555 -20.101 1.00 0.00 C ATOM 162 OH TYR A 10 40.069 29.748 -20.766 1.00 0.00 O ATOM 0 H TYR A 10 40.660 23.134 -15.985 1.00 0.00 H new ATOM 0 HA TYR A 10 40.218 26.081 -16.057 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.511 24.539 -17.839 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.893 24.090 -18.342 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.360 25.821 -19.339 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.398 26.771 -18.298 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.169 27.967 -20.524 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.206 28.890 -19.528 1.00 0.00 H new ATOM 0 HH TYR A 10 40.920 30.231 -20.711 1.00 0.00 H new ATOM 172 N THR A 11 37.724 25.903 -15.650 1.00 0.00 N ATOM 173 CA THR A 11 36.254 25.824 -15.392 1.00 0.00 C ATOM 174 C THR A 11 35.492 26.515 -16.566 1.00 0.00 C ATOM 175 O THR A 11 35.902 27.586 -17.032 1.00 0.00 O ATOM 176 CB THR A 11 35.884 26.449 -13.999 1.00 0.00 C ATOM 177 OG1 THR A 11 36.873 26.167 -13.013 1.00 0.00 O ATOM 178 CG2 THR A 11 34.549 25.976 -13.392 1.00 0.00 C ATOM 0 H THR A 11 38.158 26.750 -15.283 1.00 0.00 H new ATOM 0 HA THR A 11 35.950 24.778 -15.347 1.00 0.00 H new ATOM 0 HB THR A 11 35.810 27.511 -14.233 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.610 26.573 -12.161 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.391 26.468 -12.432 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.732 26.229 -14.068 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.578 24.896 -13.246 1.00 0.00 H new ATOM 186 N PHE A 12 34.351 25.910 -16.960 1.00 0.00 N ATOM 187 CA PHE A 12 33.361 26.530 -17.889 1.00 0.00 C ATOM 188 C PHE A 12 31.975 26.157 -17.293 1.00 0.00 C ATOM 189 O PHE A 12 31.722 24.972 -17.035 1.00 0.00 O ATOM 190 CB PHE A 12 33.407 26.128 -19.396 1.00 0.00 C ATOM 191 CG PHE A 12 34.710 25.601 -20.041 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.003 24.242 -19.986 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.552 26.442 -20.757 1.00 0.00 C ATOM 194 CE1 PHE A 12 36.080 23.735 -20.684 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.632 25.925 -21.447 1.00 0.00 C ATOM 196 CZ PHE A 12 36.894 24.572 -21.412 1.00 0.00 C ATOM 0 H PHE A 12 34.083 24.977 -16.647 1.00 0.00 H new ATOM 0 HA PHE A 12 33.593 27.594 -17.936 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.645 25.363 -19.546 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.098 27.002 -19.969 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.386 23.582 -19.395 1.00 0.00 H new ATOM 0 HD2 PHE A 12 35.362 27.505 -20.775 1.00 0.00 H new ATOM 0 HE1 PHE A 12 36.285 22.675 -20.659 1.00 0.00 H new ATOM 0 HE2 PHE A 12 37.273 26.583 -22.015 1.00 0.00 H new ATOM 0 HZ PHE A 12 37.737 24.170 -21.955 1.00 0.00 H new ATOM 206 N ARG A 13 31.087 27.149 -17.112 1.00 0.00 N ATOM 207 CA ARG A 13 29.795 26.966 -16.378 1.00 0.00 C ATOM 208 C ARG A 13 28.674 27.473 -17.324 1.00 0.00 C ATOM 209 O ARG A 13 28.725 28.640 -17.740 1.00 0.00 O ATOM 210 CB ARG A 13 29.749 27.728 -15.023 1.00 0.00 C ATOM 211 CG ARG A 13 30.795 27.330 -13.947 1.00 0.00 C ATOM 212 CD ARG A 13 30.615 28.049 -12.603 1.00 0.00 C ATOM 213 NE ARG A 13 31.663 27.611 -11.646 1.00 0.00 N ATOM 214 CZ ARG A 13 31.994 28.223 -10.480 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.432 29.335 -9.982 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.960 27.672 -9.769 1.00 0.00 N ATOM 0 H ARG A 13 31.230 28.097 -17.461 1.00 0.00 H new ATOM 0 HA ARG A 13 29.671 25.914 -16.122 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.866 28.792 -15.230 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.756 27.594 -14.594 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.739 26.254 -13.782 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.793 27.542 -14.330 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.672 29.128 -12.748 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.627 27.834 -12.196 1.00 0.00 H new ATOM 0 HE ARG A 13 32.185 26.769 -11.888 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.681 29.800 -10.493 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.756 29.716 -9.093 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.420 26.825 -10.103 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.246 28.093 -8.885 1.00 0.00 H new ATOM 230 N GLY A 14 27.689 26.606 -17.659 1.00 0.00 N ATOM 231 CA GLY A 14 26.613 26.949 -18.627 1.00 0.00 C ATOM 232 C GLY A 14 25.259 26.174 -18.451 1.00 0.00 C ATOM 233 O GLY A 14 25.046 25.755 -17.307 1.00 0.00 O ATOM 0 H GLY A 14 27.615 25.664 -17.275 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.410 28.017 -18.551 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.986 26.766 -19.635 1.00 0.00 H new ATOM 237 N PRO A 15 24.303 25.961 -19.441 1.00 0.00 N ATOM 238 CA PRO A 15 22.967 25.316 -19.174 1.00 0.00 C ATOM 239 C PRO A 15 22.726 23.858 -19.723 1.00 0.00 C ATOM 240 O PRO A 15 21.648 23.496 -20.212 1.00 0.00 O ATOM 241 CB PRO A 15 22.100 26.400 -19.842 1.00 0.00 C ATOM 242 CG PRO A 15 22.913 27.025 -20.992 1.00 0.00 C ATOM 243 CD PRO A 15 24.327 26.464 -20.844 1.00 0.00 C ATOM 0 HA PRO A 15 22.780 25.090 -18.124 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.175 25.966 -20.222 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.819 27.163 -19.116 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.487 26.764 -21.961 1.00 0.00 H new ATOM 0 HG3 PRO A 15 22.914 28.113 -20.926 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.530 25.669 -21.561 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.089 27.229 -20.992 1.00 0.00 H new ATOM 251 N GLY A 16 23.808 23.086 -19.617 1.00 0.00 N ATOM 252 CA GLY A 16 23.980 21.785 -20.289 1.00 0.00 C ATOM 253 C GLY A 16 24.411 20.657 -19.336 1.00 0.00 C ATOM 254 O GLY A 16 24.805 20.912 -18.192 1.00 0.00 O ATOM 0 H GLY A 16 24.613 23.349 -19.048 1.00 0.00 H new ATOM 0 HA2 GLY A 16 23.042 21.506 -20.770 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.725 21.888 -21.078 1.00 0.00 H new ATOM 258 N CYS A 17 24.335 19.398 -19.835 1.00 0.00 N ATOM 259 CA CYS A 17 24.916 18.198 -19.161 1.00 0.00 C ATOM 260 C CYS A 17 25.323 17.174 -20.300 1.00 0.00 C ATOM 261 O CYS A 17 24.565 16.212 -20.498 1.00 0.00 O ATOM 262 CB CYS A 17 24.003 17.613 -18.050 1.00 0.00 C ATOM 263 SG CYS A 17 24.766 16.166 -17.292 1.00 0.00 S ATOM 0 H CYS A 17 23.870 19.181 -20.716 1.00 0.00 H new ATOM 0 HA CYS A 17 25.809 18.470 -18.598 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.816 18.371 -17.290 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.036 17.340 -18.473 1.00 0.00 H new ATOM 268 N PRO A 18 26.473 17.292 -21.065 1.00 0.00 N ATOM 269 CA PRO A 18 26.936 16.239 -22.012 1.00 0.00 C ATOM 270 C PRO A 18 27.734 15.092 -21.305 1.00 0.00 C ATOM 271 O PRO A 18 28.260 15.301 -20.203 1.00 0.00 O ATOM 272 CB PRO A 18 27.749 17.081 -23.017 1.00 0.00 C ATOM 273 CG PRO A 18 28.337 18.271 -22.257 1.00 0.00 C ATOM 274 CD PRO A 18 27.364 18.480 -21.103 1.00 0.00 C ATOM 0 HA PRO A 18 26.140 15.668 -22.490 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.543 16.482 -23.464 1.00 0.00 H new ATOM 0 HB3 PRO A 18 27.112 17.425 -23.832 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.344 18.059 -21.898 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.404 19.156 -22.889 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.901 18.589 -20.161 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.785 19.392 -21.247 1.00 0.00 H new ATOM 282 N THR A 19 27.858 13.916 -21.970 1.00 0.00 N ATOM 283 CA THR A 19 28.735 12.795 -21.505 1.00 0.00 C ATOM 284 C THR A 19 30.241 13.078 -21.842 1.00 0.00 C ATOM 285 O THR A 19 30.542 13.630 -22.907 1.00 0.00 O ATOM 286 CB THR A 19 28.204 11.399 -21.956 1.00 0.00 C ATOM 287 OG1 THR A 19 28.933 10.422 -21.229 1.00 0.00 O ATOM 288 CG2 THR A 19 28.260 10.984 -23.443 1.00 0.00 C ATOM 0 H THR A 19 27.361 13.712 -22.837 1.00 0.00 H new ATOM 0 HA THR A 19 28.690 12.749 -20.417 1.00 0.00 H new ATOM 0 HB THR A 19 27.134 11.474 -21.762 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.626 9.527 -21.484 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.846 9.982 -23.557 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.678 11.687 -24.039 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.295 10.989 -23.784 1.00 0.00 H new ATOM 296 N LEU A 20 31.140 12.699 -20.911 1.00 0.00 N ATOM 297 CA LEU A 20 32.597 13.030 -20.966 1.00 0.00 C ATOM 298 C LEU A 20 33.412 11.825 -20.409 1.00 0.00 C ATOM 299 O LEU A 20 33.002 11.195 -19.426 1.00 0.00 O ATOM 300 CB LEU A 20 32.945 14.334 -20.157 1.00 0.00 C ATOM 301 CG LEU A 20 32.388 15.741 -20.588 1.00 0.00 C ATOM 302 CD1 LEU A 20 32.612 16.814 -19.488 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.930 16.290 -21.938 1.00 0.00 C ATOM 0 H LEU A 20 30.884 12.150 -20.090 1.00 0.00 H new ATOM 0 HA LEU A 20 32.861 13.220 -22.006 1.00 0.00 H new ATOM 0 HB2 LEU A 20 32.621 14.166 -19.130 1.00 0.00 H new ATOM 0 HB3 LEU A 20 34.032 14.415 -20.139 1.00 0.00 H new ATOM 0 HG LEU A 20 31.324 15.553 -20.731 1.00 0.00 H new ATOM 0 HD11 LEU A 20 32.213 17.770 -19.826 1.00 0.00 H new ATOM 0 HD12 LEU A 20 32.101 16.510 -18.574 1.00 0.00 H new ATOM 0 HD13 LEU A 20 33.679 16.916 -19.291 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.483 17.263 -22.141 1.00 0.00 H new ATOM 0 HD22 LEU A 20 34.014 16.393 -21.880 1.00 0.00 H new ATOM 0 HD23 LEU A 20 32.674 15.599 -22.741 1.00 0.00 H new ATOM 315 N LYS A 21 34.598 11.561 -21.011 1.00 0.00 N ATOM 316 CA LYS A 21 35.568 10.526 -20.589 1.00 0.00 C ATOM 317 C LYS A 21 36.133 10.671 -19.113 1.00 0.00 C ATOM 318 O LYS A 21 36.153 11.832 -18.683 1.00 0.00 O ATOM 319 CB LYS A 21 36.750 10.381 -21.609 1.00 0.00 C ATOM 320 CG LYS A 21 37.623 11.568 -22.131 1.00 0.00 C ATOM 321 CD LYS A 21 38.331 12.472 -21.091 1.00 0.00 C ATOM 322 CE LYS A 21 39.304 13.536 -21.640 1.00 0.00 C ATOM 323 NZ LYS A 21 38.633 14.733 -22.190 1.00 0.00 N ATOM 0 H LYS A 21 34.914 12.081 -21.830 1.00 0.00 H new ATOM 0 HA LYS A 21 34.973 9.612 -20.582 1.00 0.00 H new ATOM 0 HB2 LYS A 21 37.445 9.668 -21.165 1.00 0.00 H new ATOM 0 HB3 LYS A 21 36.328 9.906 -22.494 1.00 0.00 H new ATOM 0 HG2 LYS A 21 38.388 11.154 -22.788 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.986 12.204 -22.745 1.00 0.00 H new ATOM 0 HD2 LYS A 21 37.565 12.982 -20.507 1.00 0.00 H new ATOM 0 HD3 LYS A 21 38.882 11.831 -20.403 1.00 0.00 H new ATOM 0 HE2 LYS A 21 39.979 13.844 -20.841 1.00 0.00 H new ATOM 0 HE3 LYS A 21 39.918 13.085 -22.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.162 15.078 -23.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.664 14.487 -22.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.600 15.477 -21.464 1.00 0.00 H new ATOM 337 N PRO A 22 36.594 9.637 -18.300 1.00 0.00 N ATOM 338 CA PRO A 22 36.902 9.824 -16.850 1.00 0.00 C ATOM 339 C PRO A 22 38.152 10.715 -16.565 1.00 0.00 C ATOM 340 O PRO A 22 39.105 10.715 -17.353 1.00 0.00 O ATOM 341 CB PRO A 22 37.025 8.384 -16.313 1.00 0.00 C ATOM 342 CG PRO A 22 37.399 7.523 -17.514 1.00 0.00 C ATOM 343 CD PRO A 22 36.669 8.196 -18.668 1.00 0.00 C ATOM 0 HA PRO A 22 36.121 10.389 -16.341 1.00 0.00 H new ATOM 0 HB2 PRO A 22 37.785 8.321 -15.535 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.087 8.050 -15.870 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.477 7.505 -17.676 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.079 6.489 -17.383 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.205 8.057 -19.607 1.00 0.00 H new ATOM 0 HD3 PRO A 22 35.674 7.773 -18.804 1.00 0.00 H new HETATM 351 N DAL A 23 38.090 11.460 -15.443 1.00 0.00 N HETATM 352 CA DAL A 23 39.089 12.503 -15.063 1.00 0.00 C HETATM 353 CB DAL A 23 39.600 12.161 -13.660 1.00 0.00 C HETATM 354 C DAL A 23 38.609 13.984 -15.091 1.00 0.00 C HETATM 355 O DAL A 23 39.482 14.849 -15.213 1.00 0.00 O HETATM 0 HB3 DAL A 23 38.765 12.160 -12.959 1.00 0.00 H new HETATM 0 HB2 DAL A 23 40.065 11.175 -13.672 1.00 0.00 H new HETATM 0 HB1 DAL A 23 40.334 12.904 -13.349 1.00 0.00 H new HETATM 0 HA DAL A 23 39.859 12.468 -15.833 1.00 0.00 H new ATOM 361 N ILE A 24 37.293 14.279 -14.949 1.00 0.00 N ATOM 362 CA ILE A 24 36.717 15.656 -15.039 1.00 0.00 C ATOM 363 C ILE A 24 35.719 15.705 -13.832 1.00 0.00 C ATOM 364 O ILE A 24 34.917 14.780 -13.632 1.00 0.00 O ATOM 365 CB ILE A 24 36.054 15.944 -16.444 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.061 15.858 -17.669 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.282 17.317 -16.499 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.442 15.530 -19.031 1.00 0.00 C ATOM 0 H ILE A 24 36.589 13.564 -14.767 1.00 0.00 H new ATOM 0 HA ILE A 24 37.466 16.445 -14.973 1.00 0.00 H new ATOM 0 HB ILE A 24 35.333 15.133 -16.550 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.583 16.811 -17.751 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.812 15.101 -17.443 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.851 17.453 -17.491 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.486 17.317 -15.754 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.974 18.132 -16.290 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.225 15.498 -19.788 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.946 14.561 -18.981 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.714 16.297 -19.294 1.00 0.00 H new ATOM 380 N THR A 25 35.694 16.864 -13.146 1.00 0.00 N ATOM 381 CA THR A 25 34.649 17.185 -12.099 1.00 0.00 C ATOM 382 C THR A 25 33.368 17.912 -12.625 1.00 0.00 C ATOM 383 O THR A 25 32.877 18.934 -12.131 1.00 0.00 O ATOM 384 CB THR A 25 35.326 17.811 -10.876 1.00 0.00 C ATOM 385 OG1 THR A 25 34.448 17.706 -9.764 1.00 0.00 O ATOM 386 CG2 THR A 25 35.816 19.270 -10.955 1.00 0.00 C ATOM 0 H THR A 25 36.378 17.608 -13.283 1.00 0.00 H new ATOM 0 HA THR A 25 34.204 16.245 -11.773 1.00 0.00 H new ATOM 0 HB THR A 25 36.247 17.235 -10.793 1.00 0.00 H new ATOM 0 HG1 THR A 25 34.872 18.102 -8.974 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.270 19.553 -10.005 1.00 0.00 H new ATOM 0 HG22 THR A 25 36.554 19.363 -11.752 1.00 0.00 H new ATOM 0 HG23 THR A 25 34.971 19.927 -11.164 1.00 0.00 H new ATOM 394 N VAL A 26 32.828 17.190 -13.593 1.00 0.00 N ATOM 395 CA VAL A 26 31.539 17.439 -14.302 1.00 0.00 C ATOM 396 C VAL A 26 30.396 17.039 -13.310 1.00 0.00 C ATOM 397 O VAL A 26 30.239 15.859 -12.982 1.00 0.00 O ATOM 398 CB VAL A 26 31.518 16.791 -15.744 1.00 0.00 C ATOM 399 CG1 VAL A 26 31.658 15.250 -15.879 1.00 0.00 C ATOM 400 CG2 VAL A 26 30.327 17.285 -16.624 1.00 0.00 C ATOM 0 H VAL A 26 33.293 16.353 -13.944 1.00 0.00 H new ATOM 0 HA VAL A 26 31.387 18.489 -14.550 1.00 0.00 H new ATOM 0 HB VAL A 26 32.467 17.173 -16.120 1.00 0.00 H new ATOM 0 HG11 VAL A 26 31.624 14.972 -16.933 1.00 0.00 H new ATOM 0 HG12 VAL A 26 32.609 14.932 -15.451 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.840 14.762 -15.349 1.00 0.00 H new ATOM 0 HG21 VAL A 26 30.371 16.802 -17.600 1.00 0.00 H new ATOM 0 HG22 VAL A 26 29.385 17.033 -16.137 1.00 0.00 H new ATOM 0 HG23 VAL A 26 30.392 18.366 -16.750 1.00 0.00 H new ATOM 410 N ARG A 27 29.712 18.083 -12.820 1.00 0.00 N ATOM 411 CA ARG A 27 28.754 18.007 -11.692 1.00 0.00 C ATOM 412 C ARG A 27 27.442 18.632 -12.245 1.00 0.00 C ATOM 413 O ARG A 27 27.250 19.855 -12.210 1.00 0.00 O ATOM 414 CB ARG A 27 29.421 18.747 -10.493 1.00 0.00 C ATOM 415 CG ARG A 27 28.741 18.582 -9.113 1.00 0.00 C ATOM 416 CD ARG A 27 29.429 19.320 -7.940 1.00 0.00 C ATOM 417 NE ARG A 27 29.072 20.766 -7.860 1.00 0.00 N ATOM 418 CZ ARG A 27 29.307 21.596 -6.811 1.00 0.00 C ATOM 419 NH1 ARG A 27 29.903 21.263 -5.657 1.00 0.00 N ATOM 420 NH2 ARG A 27 28.912 22.849 -6.940 1.00 0.00 N ATOM 0 H ARG A 27 29.806 19.025 -13.200 1.00 0.00 H new ATOM 0 HA ARG A 27 28.507 17.013 -11.319 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.451 18.400 -10.409 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.461 19.811 -10.728 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.713 18.936 -9.189 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.695 17.519 -8.874 1.00 0.00 H new ATOM 0 HD2 ARG A 27 29.156 18.833 -7.004 1.00 0.00 H new ATOM 0 HD3 ARG A 27 30.510 19.225 -8.045 1.00 0.00 H new ATOM 0 HE ARG A 27 28.606 21.171 -8.672 1.00 0.00 H new ATOM 0 HH11 ARG A 27 30.227 20.308 -5.508 1.00 0.00 H new ATOM 0 HH12 ARG A 27 30.032 21.965 -4.929 1.00 0.00 H new ATOM 0 HH21 ARG A 27 28.454 23.153 -7.799 1.00 0.00 H new ATOM 0 HH22 ARG A 27 29.065 23.513 -6.181 1.00 0.00 H new ATOM 434 N CYS A 28 26.568 17.747 -12.774 1.00 0.00 N ATOM 435 CA CYS A 28 25.321 18.127 -13.486 1.00 0.00 C ATOM 436 C CYS A 28 24.214 18.611 -12.516 1.00 0.00 C ATOM 437 O CYS A 28 23.971 17.992 -11.477 1.00 0.00 O ATOM 438 CB CYS A 28 24.825 16.934 -14.315 1.00 0.00 C ATOM 439 SG CYS A 28 25.896 16.740 -15.747 1.00 0.00 S ATOM 0 H CYS A 28 26.707 16.738 -12.720 1.00 0.00 H new ATOM 0 HA CYS A 28 25.551 18.965 -14.144 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.832 16.026 -13.712 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.795 17.097 -14.633 1.00 0.00 H new ATOM 444 N GLU A 29 23.584 19.755 -12.885 1.00 0.00 N ATOM 445 CA GLU A 29 22.612 20.559 -12.078 1.00 0.00 C ATOM 446 C GLU A 29 23.140 20.934 -10.670 1.00 0.00 C ATOM 447 O GLU A 29 23.410 20.017 -9.865 1.00 0.00 O ATOM 448 CB GLU A 29 21.175 19.936 -12.050 1.00 0.00 C ATOM 449 CG GLU A 29 19.991 20.895 -11.793 1.00 0.00 C ATOM 450 CD GLU A 29 18.660 20.156 -11.759 1.00 0.00 C ATOM 451 OE1 GLU A 29 18.056 19.955 -12.834 1.00 0.00 O ATOM 452 OE2 GLU A 29 18.212 19.774 -10.656 1.00 0.00 O ATOM 453 OXT GLU A 29 23.280 22.142 -10.382 1.00 0.00 O ATOM 0 H GLU A 29 23.745 20.170 -13.803 1.00 0.00 H new ATOM 0 HA GLU A 29 22.513 21.506 -12.608 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.005 19.438 -13.005 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.157 19.164 -11.280 1.00 0.00 H new ATOM 0 HG2 GLU A 29 20.143 21.414 -10.846 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.964 21.656 -12.573 1.00 0.00 H new TER 460 GLU A 29