USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 215 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 26:sc= 0.298 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -33:sc= 0.844 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=-0.00585 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 37:sc= 0.414 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.562 9.389 -18.059 1.00 0.00 N ATOM 2 CA SER A 1 25.968 10.536 -17.226 1.00 0.00 C ATOM 3 C SER A 1 27.365 11.029 -17.658 1.00 0.00 C ATOM 4 O SER A 1 28.303 10.225 -17.725 1.00 0.00 O ATOM 5 CB SER A 1 25.964 10.123 -15.749 1.00 0.00 C ATOM 6 OG SER A 1 26.892 9.074 -15.503 1.00 0.00 O ATOM 0 H1 SER A 1 24.620 9.061 -17.763 1.00 0.00 H new ATOM 0 H2 SER A 1 25.530 9.679 -19.057 1.00 0.00 H new ATOM 0 H3 SER A 1 26.249 8.617 -17.945 1.00 0.00 H new ATOM 0 HA SER A 1 25.262 11.355 -17.359 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.212 10.984 -15.128 1.00 0.00 H new ATOM 0 HB3 SER A 1 24.963 9.801 -15.462 1.00 0.00 H new ATOM 0 HG SER A 1 27.610 9.110 -16.169 1.00 0.00 H new ATOM 14 N LYS A 2 27.477 12.346 -17.930 1.00 0.00 N ATOM 15 CA LYS A 2 28.751 13.003 -18.357 1.00 0.00 C ATOM 16 C LYS A 2 28.734 14.432 -17.762 1.00 0.00 C ATOM 17 O LYS A 2 27.749 15.158 -17.944 1.00 0.00 O ATOM 18 CB LYS A 2 28.931 13.118 -19.899 1.00 0.00 C ATOM 19 CG LYS A 2 29.167 11.794 -20.668 1.00 0.00 C ATOM 20 CD LYS A 2 29.323 11.969 -22.195 1.00 0.00 C ATOM 21 CE LYS A 2 29.555 10.646 -22.942 1.00 0.00 C ATOM 22 NZ LYS A 2 29.694 10.892 -24.386 1.00 0.00 N ATOM 0 H LYS A 2 26.691 12.993 -17.863 1.00 0.00 H new ATOM 0 HA LYS A 2 29.577 12.386 -18.002 1.00 0.00 H new ATOM 0 HB2 LYS A 2 28.044 13.598 -20.311 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.773 13.782 -20.096 1.00 0.00 H new ATOM 0 HG2 LYS A 2 30.063 11.313 -20.275 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.332 11.120 -20.474 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.428 12.449 -22.591 1.00 0.00 H new ATOM 0 HD3 LYS A 2 30.159 12.640 -22.393 1.00 0.00 H new ATOM 0 HE2 LYS A 2 30.452 10.158 -22.561 1.00 0.00 H new ATOM 0 HE3 LYS A 2 28.722 9.967 -22.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 29.850 9.989 -24.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.827 11.338 -24.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 30.503 11.523 -24.554 1.00 0.00 H new ATOM 36 N TYR A 3 29.839 14.837 -17.093 1.00 0.00 N ATOM 37 CA TYR A 3 29.984 16.192 -16.503 1.00 0.00 C ATOM 38 C TYR A 3 30.482 17.203 -17.561 1.00 0.00 C ATOM 39 O TYR A 3 31.422 16.878 -18.293 1.00 0.00 O ATOM 40 CB TYR A 3 30.923 16.165 -15.266 1.00 0.00 C ATOM 41 CG TYR A 3 32.465 15.939 -15.403 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.992 14.784 -15.975 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.353 16.911 -14.946 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.358 14.620 -16.106 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.718 16.727 -15.053 1.00 0.00 C ATOM 46 CZ TYR A 3 35.220 15.586 -15.638 1.00 0.00 C ATOM 47 OH TYR A 3 36.575 15.413 -15.754 1.00 0.00 O ATOM 0 H TYR A 3 30.652 14.239 -16.947 1.00 0.00 H new ATOM 0 HA TYR A 3 29.001 16.519 -16.165 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.789 17.115 -14.748 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.548 15.385 -14.603 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.326 14.007 -16.320 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.970 17.818 -14.503 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.751 13.731 -16.577 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.394 17.481 -14.677 1.00 0.00 H new ATOM 0 HH TYR A 3 37.038 16.189 -15.374 1.00 0.00 H new ATOM 57 N GLU A 4 29.888 18.405 -17.570 1.00 0.00 N ATOM 58 CA GLU A 4 30.390 19.568 -18.349 1.00 0.00 C ATOM 59 C GLU A 4 30.623 20.605 -17.215 1.00 0.00 C ATOM 60 O GLU A 4 29.644 21.195 -16.746 1.00 0.00 O ATOM 61 CB GLU A 4 29.414 19.851 -19.543 1.00 0.00 C ATOM 62 CG GLU A 4 29.249 21.287 -20.101 1.00 0.00 C ATOM 63 CD GLU A 4 28.229 21.400 -21.237 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.055 21.008 -21.052 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.594 21.907 -22.319 1.00 0.00 O ATOM 0 H GLU A 4 29.042 18.608 -17.038 1.00 0.00 H new ATOM 0 HA GLU A 4 31.319 19.493 -18.913 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.729 19.218 -20.373 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.425 19.509 -19.238 1.00 0.00 H new ATOM 0 HG2 GLU A 4 28.948 21.949 -19.289 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.216 21.640 -20.458 1.00 0.00 H new ATOM 72 N TYR A 5 31.896 20.757 -16.770 1.00 0.00 N ATOM 73 CA TYR A 5 32.284 21.690 -15.681 1.00 0.00 C ATOM 74 C TYR A 5 33.207 22.718 -16.326 1.00 0.00 C ATOM 75 O TYR A 5 34.219 22.367 -16.946 1.00 0.00 O ATOM 76 CB TYR A 5 32.881 20.982 -14.418 1.00 0.00 C ATOM 77 CG TYR A 5 34.378 20.598 -14.179 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.221 20.152 -15.192 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.922 20.766 -12.904 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.568 19.947 -14.950 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.272 20.591 -12.675 1.00 0.00 C ATOM 82 CZ TYR A 5 37.094 20.175 -13.697 1.00 0.00 C ATOM 83 OH TYR A 5 38.436 20.014 -13.476 1.00 0.00 O ATOM 0 H TYR A 5 32.683 20.236 -17.156 1.00 0.00 H new ATOM 0 HA TYR A 5 31.407 22.181 -15.258 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.605 21.614 -13.574 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.323 20.051 -14.316 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.820 19.964 -16.177 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.275 21.038 -12.083 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.211 19.606 -15.748 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.683 20.780 -11.694 1.00 0.00 H new ATOM 0 HH TYR A 5 38.640 20.216 -12.539 1.00 0.00 H new ATOM 93 N THR A 6 32.780 23.975 -16.180 1.00 0.00 N ATOM 94 CA THR A 6 33.368 25.121 -16.903 1.00 0.00 C ATOM 95 C THR A 6 34.189 25.935 -15.868 1.00 0.00 C ATOM 96 O THR A 6 33.717 26.194 -14.751 1.00 0.00 O ATOM 97 CB THR A 6 32.226 25.934 -17.583 1.00 0.00 C ATOM 98 OG1 THR A 6 31.220 25.086 -18.136 1.00 0.00 O ATOM 99 CG2 THR A 6 32.711 26.779 -18.760 1.00 0.00 C ATOM 0 H THR A 6 32.015 24.234 -15.557 1.00 0.00 H new ATOM 0 HA THR A 6 34.040 24.819 -17.707 1.00 0.00 H new ATOM 0 HB THR A 6 31.841 26.561 -16.779 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.522 25.634 -18.551 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.869 27.321 -19.190 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.461 27.490 -18.413 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.150 26.130 -19.518 1.00 0.00 H new ATOM 107 N ILE A 7 35.401 26.348 -16.286 1.00 0.00 N ATOM 108 CA ILE A 7 36.421 26.902 -15.360 1.00 0.00 C ATOM 109 C ILE A 7 36.884 28.193 -16.154 1.00 0.00 C ATOM 110 O ILE A 7 37.717 27.968 -17.042 1.00 0.00 O ATOM 111 CB ILE A 7 37.523 25.827 -14.923 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.014 24.499 -14.223 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.557 26.453 -13.942 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.451 23.388 -15.096 1.00 0.00 C ATOM 0 H ILE A 7 35.703 26.310 -17.260 1.00 0.00 H new ATOM 0 HA ILE A 7 36.077 27.172 -14.362 1.00 0.00 H new ATOM 0 HB ILE A 7 37.941 25.542 -15.889 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.846 24.084 -13.654 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.244 24.778 -13.504 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.294 25.701 -13.661 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.059 27.290 -14.428 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.043 26.808 -13.049 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.147 22.550 -14.468 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.587 23.760 -15.647 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.214 23.056 -15.800 1.00 0.00 H new ATOM 140 N SER A 9 37.290 30.625 -19.021 1.00 0.00 N ATOM 141 CA SER A 9 36.822 30.622 -20.436 1.00 0.00 C ATOM 142 C SER A 9 36.902 29.219 -21.119 1.00 0.00 C ATOM 143 O SER A 9 36.698 29.139 -22.339 1.00 0.00 O ATOM 144 CB SER A 9 37.660 31.689 -21.170 1.00 0.00 C ATOM 145 OG SER A 9 37.230 31.798 -22.520 1.00 0.00 O ATOM 0 HA SER A 9 35.759 30.861 -20.479 1.00 0.00 H new ATOM 0 HB2 SER A 9 37.559 32.651 -20.668 1.00 0.00 H new ATOM 0 HB3 SER A 9 38.716 31.421 -21.136 1.00 0.00 H new ATOM 0 HG SER A 9 36.929 30.922 -22.839 1.00 0.00 H new ATOM 151 N TYR A 10 37.158 28.125 -20.354 1.00 0.00 N ATOM 152 CA TYR A 10 37.486 26.792 -20.912 1.00 0.00 C ATOM 153 C TYR A 10 36.412 25.793 -20.425 1.00 0.00 C ATOM 154 O TYR A 10 36.192 25.685 -19.211 1.00 0.00 O ATOM 155 CB TYR A 10 38.910 26.401 -20.412 1.00 0.00 C ATOM 156 CG TYR A 10 39.686 25.486 -21.377 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.549 24.105 -21.313 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.544 26.039 -22.324 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.256 23.294 -22.179 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.249 25.221 -23.186 1.00 0.00 C ATOM 161 CZ TYR A 10 41.105 23.851 -23.113 1.00 0.00 C ATOM 162 OH TYR A 10 41.804 23.043 -23.971 1.00 0.00 O ATOM 0 H TYR A 10 37.142 28.146 -19.334 1.00 0.00 H new ATOM 0 HA TYR A 10 37.489 26.789 -22.002 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.488 27.310 -20.247 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.820 25.901 -19.448 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.887 23.664 -20.583 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.659 27.111 -22.385 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.144 22.221 -22.125 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.914 25.655 -23.918 1.00 0.00 H new ATOM 0 HH TYR A 10 42.354 23.595 -24.565 1.00 0.00 H new ATOM 172 N THR A 11 35.767 25.067 -21.366 1.00 0.00 N ATOM 173 CA THR A 11 34.672 24.113 -21.064 1.00 0.00 C ATOM 174 C THR A 11 35.364 22.724 -21.003 1.00 0.00 C ATOM 175 O THR A 11 35.863 22.240 -22.027 1.00 0.00 O ATOM 176 CB THR A 11 33.570 24.223 -22.164 1.00 0.00 C ATOM 177 OG1 THR A 11 33.290 25.582 -22.490 1.00 0.00 O ATOM 178 CG2 THR A 11 32.206 23.604 -21.805 1.00 0.00 C ATOM 0 H THR A 11 35.991 25.125 -22.359 1.00 0.00 H new ATOM 0 HA THR A 11 34.155 24.308 -20.124 1.00 0.00 H new ATOM 0 HB THR A 11 34.008 23.663 -22.990 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.597 25.616 -23.183 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.516 23.736 -22.638 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.331 22.540 -21.603 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.804 24.097 -20.920 1.00 0.00 H new ATOM 186 N PHE A 12 35.405 22.149 -19.790 1.00 0.00 N ATOM 187 CA PHE A 12 36.053 20.825 -19.545 1.00 0.00 C ATOM 188 C PHE A 12 34.889 19.815 -19.417 1.00 0.00 C ATOM 189 O PHE A 12 34.058 19.971 -18.512 1.00 0.00 O ATOM 190 CB PHE A 12 36.933 20.847 -18.277 1.00 0.00 C ATOM 191 CG PHE A 12 38.247 21.654 -18.355 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.259 23.002 -18.010 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.451 21.032 -18.665 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.450 23.692 -17.924 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.639 21.735 -18.597 1.00 0.00 C ATOM 196 CZ PHE A 12 40.639 23.061 -18.216 1.00 0.00 C ATOM 0 H PHE A 12 35.000 22.571 -18.955 1.00 0.00 H new ATOM 0 HA PHE A 12 36.728 20.554 -20.356 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.337 21.247 -17.457 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.181 19.818 -18.018 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.329 23.512 -17.808 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.458 19.993 -18.961 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.450 24.730 -17.627 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.570 21.245 -18.843 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.570 23.604 -18.147 1.00 0.00 H new ATOM 206 N ARG A 13 34.820 18.801 -20.313 1.00 0.00 N ATOM 207 CA ARG A 13 33.606 17.933 -20.442 1.00 0.00 C ATOM 208 C ARG A 13 34.061 16.462 -20.649 1.00 0.00 C ATOM 209 O ARG A 13 34.815 16.205 -21.596 1.00 0.00 O ATOM 210 CB ARG A 13 32.623 18.363 -21.583 1.00 0.00 C ATOM 211 CG ARG A 13 32.249 19.854 -21.783 1.00 0.00 C ATOM 212 CD ARG A 13 31.221 20.186 -22.883 1.00 0.00 C ATOM 213 NE ARG A 13 31.768 20.109 -24.269 1.00 0.00 N ATOM 214 CZ ARG A 13 31.047 20.112 -25.420 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.711 20.185 -25.516 1.00 0.00 N ATOM 216 NH2 ARG A 13 31.724 20.036 -26.550 1.00 0.00 N ATOM 0 H ARG A 13 35.576 18.559 -20.953 1.00 0.00 H new ATOM 0 HA ARG A 13 33.039 18.044 -19.518 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.048 18.010 -22.523 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.693 17.817 -21.428 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.865 20.235 -20.837 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.164 20.405 -22.000 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.378 19.500 -22.797 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.833 21.190 -22.712 1.00 0.00 H new ATOM 0 HE ARG A 13 32.782 20.048 -24.361 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.142 20.245 -24.672 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.265 20.180 -26.433 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.742 19.979 -26.532 1.00 0.00 H new ATOM 0 HH22 ARG A 13 31.229 20.035 -27.442 1.00 0.00 H new ATOM 230 N GLY A 14 33.584 15.534 -19.788 1.00 0.00 N ATOM 231 CA GLY A 14 33.887 14.082 -19.902 1.00 0.00 C ATOM 232 C GLY A 14 33.008 13.126 -19.005 1.00 0.00 C ATOM 233 O GLY A 14 31.905 13.590 -18.689 1.00 0.00 O ATOM 0 H GLY A 14 32.982 15.765 -18.998 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.766 13.785 -20.944 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.935 13.927 -19.646 1.00 0.00 H new ATOM 237 N PRO A 15 33.357 11.849 -18.567 1.00 0.00 N ATOM 238 CA PRO A 15 32.442 10.999 -17.745 1.00 0.00 C ATOM 239 C PRO A 15 32.548 11.262 -16.202 1.00 0.00 C ATOM 240 O PRO A 15 33.557 11.802 -15.732 1.00 0.00 O ATOM 241 CB PRO A 15 32.842 9.581 -18.193 1.00 0.00 C ATOM 242 CG PRO A 15 34.337 9.644 -18.464 1.00 0.00 C ATOM 243 CD PRO A 15 34.536 11.052 -19.024 1.00 0.00 C ATOM 0 HA PRO A 15 31.384 11.207 -17.906 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.614 8.847 -17.420 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.294 9.283 -19.087 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.917 9.487 -17.555 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.649 8.880 -19.176 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.466 11.488 -18.660 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.596 11.034 -20.112 1.00 0.00 H new ATOM 251 N GLY A 16 31.509 10.841 -15.446 1.00 0.00 N ATOM 252 CA GLY A 16 31.466 10.937 -13.971 1.00 0.00 C ATOM 253 C GLY A 16 30.896 12.296 -13.548 1.00 0.00 C ATOM 254 O GLY A 16 31.509 13.312 -13.887 1.00 0.00 O ATOM 0 H GLY A 16 30.670 10.422 -15.847 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.852 10.134 -13.564 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.468 10.811 -13.561 1.00 0.00 H new ATOM 258 N CYS A 17 29.757 12.287 -12.831 1.00 0.00 N ATOM 259 CA CYS A 17 29.073 13.526 -12.367 1.00 0.00 C ATOM 260 C CYS A 17 29.375 13.859 -10.845 1.00 0.00 C ATOM 261 O CYS A 17 28.518 13.522 -10.013 1.00 0.00 O ATOM 262 CB CYS A 17 27.579 13.468 -12.738 1.00 0.00 C ATOM 263 SG CYS A 17 27.327 13.427 -14.513 1.00 0.00 S ATOM 0 H CYS A 17 29.280 11.429 -12.554 1.00 0.00 H new ATOM 0 HA CYS A 17 29.489 14.384 -12.896 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.128 12.584 -12.288 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.068 14.335 -12.319 1.00 0.00 H new ATOM 268 N PRO A 18 30.498 14.555 -10.413 1.00 0.00 N ATOM 269 CA PRO A 18 30.650 15.074 -9.024 1.00 0.00 C ATOM 270 C PRO A 18 29.918 16.447 -8.799 1.00 0.00 C ATOM 271 O PRO A 18 29.422 17.051 -9.758 1.00 0.00 O ATOM 272 CB PRO A 18 32.192 15.112 -8.905 1.00 0.00 C ATOM 273 CG PRO A 18 32.749 15.439 -10.291 1.00 0.00 C ATOM 274 CD PRO A 18 31.717 14.822 -11.226 1.00 0.00 C ATOM 0 HA PRO A 18 30.181 14.473 -8.245 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.503 15.864 -8.179 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.574 14.153 -8.554 1.00 0.00 H new ATOM 0 HG2 PRO A 18 32.843 16.514 -10.446 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.739 15.008 -10.441 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.490 15.498 -12.050 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.097 13.900 -11.665 1.00 0.00 H new ATOM 282 N THR A 19 29.864 16.917 -7.532 1.00 0.00 N ATOM 283 CA THR A 19 29.444 18.318 -7.185 1.00 0.00 C ATOM 284 C THR A 19 30.717 19.231 -7.085 1.00 0.00 C ATOM 285 O THR A 19 31.841 18.749 -6.888 1.00 0.00 O ATOM 286 CB THR A 19 28.419 18.400 -6.014 1.00 0.00 C ATOM 287 OG1 THR A 19 28.057 19.765 -5.866 1.00 0.00 O ATOM 288 CG2 THR A 19 28.811 17.892 -4.619 1.00 0.00 C ATOM 0 H THR A 19 30.106 16.351 -6.719 1.00 0.00 H new ATOM 0 HA THR A 19 28.844 18.731 -7.996 1.00 0.00 H new ATOM 0 HB THR A 19 27.634 17.711 -6.326 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.409 19.854 -5.136 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.975 18.029 -3.934 1.00 0.00 H new ATOM 0 HG22 THR A 19 29.065 16.833 -4.675 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.673 18.453 -4.256 1.00 0.00 H new ATOM 296 N VAL A 20 30.508 20.557 -7.243 1.00 0.00 N ATOM 297 CA VAL A 20 31.607 21.566 -7.479 1.00 0.00 C ATOM 298 C VAL A 20 31.556 22.755 -6.448 1.00 0.00 C ATOM 299 O VAL A 20 30.514 23.037 -5.844 1.00 0.00 O ATOM 300 CB VAL A 20 31.684 22.034 -9.003 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.263 20.972 -9.968 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.422 22.700 -9.615 1.00 0.00 C ATOM 0 H VAL A 20 29.578 20.975 -7.213 1.00 0.00 H new ATOM 0 HA VAL A 20 32.553 21.060 -7.288 1.00 0.00 H new ATOM 0 HB VAL A 20 32.403 22.848 -8.910 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.280 21.372 -10.982 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.278 20.717 -9.662 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.640 20.078 -9.941 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.618 22.966 -10.654 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.585 22.003 -9.571 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.175 23.599 -9.051 1.00 0.00 H new ATOM 312 N LYS A 21 32.720 23.433 -6.305 1.00 0.00 N ATOM 313 CA LYS A 21 32.946 24.583 -5.396 1.00 0.00 C ATOM 314 C LYS A 21 32.267 25.951 -5.902 1.00 0.00 C ATOM 315 O LYS A 21 31.594 25.853 -6.938 1.00 0.00 O ATOM 316 CB LYS A 21 34.506 24.557 -5.145 1.00 0.00 C ATOM 317 CG LYS A 21 35.521 25.382 -5.990 1.00 0.00 C ATOM 318 CD LYS A 21 35.503 25.265 -7.532 1.00 0.00 C ATOM 319 CE LYS A 21 36.218 24.051 -8.174 1.00 0.00 C ATOM 320 NZ LYS A 21 37.678 24.237 -8.288 1.00 0.00 N ATOM 0 H LYS A 21 33.555 23.187 -6.837 1.00 0.00 H new ATOM 0 HA LYS A 21 32.431 24.510 -4.438 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.656 24.854 -4.107 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.814 23.514 -5.226 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.375 26.433 -5.741 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.522 25.111 -5.654 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.462 25.249 -7.854 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.949 26.171 -7.942 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.016 23.161 -7.579 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.801 23.873 -9.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.102 23.394 -8.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.877 25.070 -8.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.085 24.379 -7.341 1.00 0.00 H new ATOM 334 N PRO A 22 32.373 27.204 -5.300 1.00 0.00 N ATOM 335 CA PRO A 22 31.684 28.420 -5.821 1.00 0.00 C ATOM 336 C PRO A 22 32.508 29.101 -6.954 1.00 0.00 C ATOM 337 O PRO A 22 33.704 29.337 -6.749 1.00 0.00 O ATOM 338 CB PRO A 22 31.519 29.281 -4.559 1.00 0.00 C ATOM 339 CG PRO A 22 32.628 28.893 -3.578 1.00 0.00 C ATOM 340 CD PRO A 22 33.062 27.497 -4.017 1.00 0.00 C ATOM 0 HA PRO A 22 30.726 28.222 -6.302 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.583 30.340 -4.808 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.539 29.118 -4.111 1.00 0.00 H new ATOM 0 HG2 PRO A 22 33.459 29.598 -3.620 1.00 0.00 H new ATOM 0 HG3 PRO A 22 32.265 28.890 -2.550 1.00 0.00 H new ATOM 0 HD2 PRO A 22 34.144 27.453 -4.143 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.798 26.757 -3.261 1.00 0.00 H new ATOM 358 N VAL A 24 32.850 27.567 -10.302 1.00 0.00 N ATOM 359 CA VAL A 24 32.664 26.388 -11.213 1.00 0.00 C ATOM 360 C VAL A 24 31.213 25.847 -10.924 1.00 0.00 C ATOM 361 O VAL A 24 30.829 25.709 -9.755 1.00 0.00 O ATOM 362 CB VAL A 24 33.809 25.305 -11.019 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.697 24.041 -11.934 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.271 25.840 -11.158 1.00 0.00 C ATOM 0 HA VAL A 24 32.752 26.665 -12.264 1.00 0.00 H new ATOM 0 HB VAL A 24 33.623 25.023 -9.983 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.526 23.365 -11.723 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.754 23.532 -11.737 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.734 24.345 -12.980 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.974 25.021 -11.008 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.411 26.261 -12.154 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.449 26.612 -10.410 1.00 0.00 H new ATOM 374 N THR A 25 30.448 25.562 -12.000 1.00 0.00 N ATOM 375 CA THR A 25 29.050 25.117 -11.932 1.00 0.00 C ATOM 376 C THR A 25 28.946 24.058 -13.067 1.00 0.00 C ATOM 377 O THR A 25 28.876 24.360 -14.265 1.00 0.00 O ATOM 378 CB THR A 25 28.025 26.255 -12.146 1.00 0.00 C ATOM 379 OG1 THR A 25 28.335 26.991 -13.323 1.00 0.00 O ATOM 380 CG2 THR A 25 27.799 27.242 -10.984 1.00 0.00 C ATOM 0 H THR A 25 30.797 25.638 -12.955 1.00 0.00 H new ATOM 0 HA THR A 25 28.809 24.729 -10.942 1.00 0.00 H new ATOM 0 HB THR A 25 27.083 25.713 -12.229 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.665 26.379 -14.014 1.00 0.00 H new ATOM 0 HG21 THR A 25 27.056 27.984 -11.276 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.444 26.698 -10.108 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.737 27.743 -10.744 1.00 0.00 H new ATOM 388 N ILE A 26 28.866 22.812 -12.599 1.00 0.00 N ATOM 389 CA ILE A 26 28.775 21.559 -13.390 1.00 0.00 C ATOM 390 C ILE A 26 27.379 21.386 -14.095 1.00 0.00 C ATOM 391 O ILE A 26 26.397 22.037 -13.716 1.00 0.00 O ATOM 392 CB ILE A 26 29.255 20.410 -12.379 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.908 19.171 -13.102 1.00 0.00 C ATOM 394 CG2 ILE A 26 28.199 19.897 -11.318 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.102 18.554 -12.334 1.00 0.00 C ATOM 0 H ILE A 26 28.862 22.626 -11.596 1.00 0.00 H new ATOM 0 HA ILE A 26 29.421 21.537 -14.267 1.00 0.00 H new ATOM 0 HB ILE A 26 30.010 20.949 -11.807 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.147 18.404 -13.247 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.245 19.477 -14.093 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.652 19.123 -10.699 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.884 20.728 -10.687 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.333 19.486 -11.836 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.497 17.707 -12.895 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.883 19.304 -12.212 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.768 18.215 -11.353 1.00 0.00 H new ATOM 407 N ARG A 27 27.331 20.491 -15.103 1.00 0.00 N ATOM 408 CA ARG A 27 26.091 20.007 -15.740 1.00 0.00 C ATOM 409 C ARG A 27 26.415 18.528 -16.004 1.00 0.00 C ATOM 410 O ARG A 27 27.339 18.162 -16.728 1.00 0.00 O ATOM 411 CB ARG A 27 25.759 20.764 -17.034 1.00 0.00 C ATOM 412 CG ARG A 27 24.503 20.380 -17.828 1.00 0.00 C ATOM 413 CD ARG A 27 24.177 21.219 -19.077 1.00 0.00 C ATOM 414 NE ARG A 27 23.491 22.503 -18.759 1.00 0.00 N ATOM 415 CZ ARG A 27 23.056 23.426 -19.656 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.166 23.346 -20.990 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.470 24.504 -19.167 1.00 0.00 N ATOM 0 H ARG A 27 28.172 20.076 -15.505 1.00 0.00 H new ATOM 0 HA ARG A 27 25.206 20.157 -15.122 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.677 21.822 -16.783 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.614 20.660 -17.703 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.603 19.339 -18.137 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.648 20.431 -17.154 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.101 21.432 -19.615 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.546 20.633 -19.746 1.00 0.00 H new ATOM 0 HE ARG A 27 23.333 22.709 -17.773 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.611 22.534 -21.417 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.805 24.097 -21.578 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.362 24.613 -18.159 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.125 25.228 -19.798 1.00 0.00 H new ATOM 431 N CYS A 28 25.529 17.729 -15.454 1.00 0.00 N ATOM 432 CA CYS A 28 25.465 16.275 -15.733 1.00 0.00 C ATOM 433 C CYS A 28 24.422 16.038 -16.849 1.00 0.00 C ATOM 434 O CYS A 28 23.266 16.459 -16.712 1.00 0.00 O ATOM 435 CB CYS A 28 25.109 15.491 -14.470 1.00 0.00 C ATOM 436 SG CYS A 28 25.380 13.745 -14.781 1.00 0.00 S ATOM 0 H CYS A 28 24.820 18.051 -14.795 1.00 0.00 H new ATOM 0 HA CYS A 28 26.441 15.919 -16.063 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.722 15.825 -13.633 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.069 15.669 -14.195 1.00 0.00 H new ATOM 441 N GLU A 29 24.863 15.387 -17.945 1.00 0.00 N ATOM 442 CA GLU A 29 24.089 15.263 -19.214 1.00 0.00 C ATOM 443 C GLU A 29 23.114 14.077 -19.112 1.00 0.00 C ATOM 444 O GLU A 29 21.900 14.288 -19.320 1.00 0.00 O ATOM 445 CB GLU A 29 25.026 15.086 -20.451 1.00 0.00 C ATOM 446 CG GLU A 29 25.823 16.317 -20.954 1.00 0.00 C ATOM 447 CD GLU A 29 25.001 17.336 -21.745 1.00 0.00 C ATOM 448 OE1 GLU A 29 24.760 17.110 -22.950 1.00 0.00 O ATOM 449 OE2 GLU A 29 24.595 18.364 -21.162 1.00 0.00 O ATOM 450 OXT GLU A 29 23.556 12.942 -18.826 1.00 0.00 O ATOM 0 H GLU A 29 25.772 14.926 -17.982 1.00 0.00 H new ATOM 0 HA GLU A 29 23.529 16.187 -19.358 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.743 14.300 -20.214 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.417 14.723 -21.279 1.00 0.00 H new ATOM 0 HG2 GLU A 29 26.268 16.819 -20.095 1.00 0.00 H new ATOM 0 HG3 GLU A 29 26.644 15.969 -21.581 1.00 0.00 H new