USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 CYS N :NH3+ -146:sc= 0.133 (180deg=0.0212) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.111) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -42:sc= 0.559 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.003 -8.734 5.109 1.00 0.00 N ATOM 2 CA CYS A 1 -0.677 -7.625 4.169 1.00 0.00 C ATOM 3 C CYS A 1 -1.924 -7.216 3.402 1.00 0.00 C ATOM 4 O CYS A 1 -3.042 -7.461 3.808 1.00 0.00 O ATOM 5 CB CYS A 1 0.382 -8.086 3.166 1.00 0.00 C ATOM 6 SG CYS A 1 -0.326 -9.340 2.071 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.426 -8.641 5.969 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.011 -8.690 5.362 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.800 -9.646 4.653 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.300 -6.780 4.745 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.738 -7.237 2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.244 -8.494 3.694 1.00 0.00 H new ATOM 13 N LYS A 2 -1.720 -6.595 2.283 1.00 0.00 N ATOM 14 CA LYS A 2 -2.851 -6.152 1.440 1.00 0.00 C ATOM 15 C LYS A 2 -2.825 -6.933 0.129 1.00 0.00 C ATOM 16 O LYS A 2 -2.769 -8.147 0.111 1.00 0.00 O ATOM 17 CB LYS A 2 -2.712 -4.646 1.192 1.00 0.00 C ATOM 18 CG LYS A 2 -2.781 -3.901 2.526 1.00 0.00 C ATOM 19 CD LYS A 2 -3.827 -2.790 2.436 1.00 0.00 C ATOM 20 CE LYS A 2 -4.602 -2.709 3.753 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.058 -2.888 3.484 1.00 0.00 N ATOM 0 H LYS A 2 -0.797 -6.372 1.910 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.805 -6.339 1.933 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.766 -4.434 0.694 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.506 -4.301 0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.038 -4.593 3.328 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.806 -3.478 2.770 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.342 -1.836 2.228 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.511 -2.987 1.611 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.251 -3.478 4.442 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.425 -1.746 4.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.586 -2.833 4.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.387 -2.139 2.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.218 -3.817 3.044 1.00 0.00 H new ATOM 35 N GLY A 3 -2.866 -6.243 -0.954 1.00 0.00 N ATOM 36 CA GLY A 3 -2.848 -6.897 -2.284 1.00 0.00 C ATOM 37 C GLY A 3 -2.506 -5.836 -3.324 1.00 0.00 C ATOM 38 O GLY A 3 -3.217 -4.869 -3.488 1.00 0.00 O ATOM 0 H GLY A 3 -2.913 -5.224 -0.982 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.113 -7.701 -2.304 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.817 -7.346 -2.501 1.00 0.00 H new ATOM 42 N LYS A 4 -1.410 -6.004 -4.003 1.00 0.00 N ATOM 43 CA LYS A 4 -0.983 -5.000 -5.024 1.00 0.00 C ATOM 44 C LYS A 4 -2.201 -4.454 -5.773 1.00 0.00 C ATOM 45 O LYS A 4 -3.089 -5.188 -6.162 1.00 0.00 O ATOM 46 CB LYS A 4 -0.032 -5.666 -6.020 1.00 0.00 C ATOM 47 CG LYS A 4 -0.780 -6.758 -6.787 1.00 0.00 C ATOM 48 CD LYS A 4 -0.932 -6.341 -8.251 1.00 0.00 C ATOM 49 CE LYS A 4 -0.237 -7.365 -9.148 1.00 0.00 C ATOM 50 NZ LYS A 4 -1.231 -7.969 -10.080 1.00 0.00 N ATOM 0 H LYS A 4 -0.782 -6.801 -3.897 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.478 -4.175 -4.522 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.362 -4.924 -6.714 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.821 -6.095 -5.494 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.237 -7.701 -6.721 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.761 -6.923 -6.341 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.988 -6.270 -8.512 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.499 -5.353 -8.406 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.562 -6.885 -9.713 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.225 -8.142 -8.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.757 -8.665 -10.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.979 -8.441 -9.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.652 -7.223 -10.670 1.00 0.00 H new ATOM 64 N GLY A 5 -2.251 -3.162 -5.963 1.00 0.00 N ATOM 65 CA GLY A 5 -3.410 -2.548 -6.669 1.00 0.00 C ATOM 66 C GLY A 5 -4.538 -2.294 -5.664 1.00 0.00 C ATOM 67 O GLY A 5 -5.612 -1.848 -6.018 1.00 0.00 O ATOM 0 H GLY A 5 -1.534 -2.504 -5.657 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.109 -1.612 -7.140 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.757 -3.208 -7.464 1.00 0.00 H new ATOM 71 N ALA A 6 -4.300 -2.578 -4.411 1.00 0.00 N ATOM 72 CA ALA A 6 -5.348 -2.361 -3.374 1.00 0.00 C ATOM 73 C ALA A 6 -5.197 -0.968 -2.763 1.00 0.00 C ATOM 74 O ALA A 6 -4.521 -0.111 -3.295 1.00 0.00 O ATOM 75 CB ALA A 6 -5.197 -3.414 -2.273 1.00 0.00 C ATOM 0 H ALA A 6 -3.419 -2.953 -4.060 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.332 -2.446 -3.836 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.962 -3.258 -1.513 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.311 -4.409 -2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.210 -3.326 -1.818 1.00 0.00 H new ATOM 81 N LYS A 7 -5.822 -0.745 -1.642 1.00 0.00 N ATOM 82 CA LYS A 7 -5.718 0.583 -0.974 1.00 0.00 C ATOM 83 C LYS A 7 -4.821 0.455 0.258 1.00 0.00 C ATOM 84 O LYS A 7 -5.044 -0.380 1.111 1.00 0.00 O ATOM 85 CB LYS A 7 -7.108 1.051 -0.539 1.00 0.00 C ATOM 86 CG LYS A 7 -7.953 1.363 -1.774 1.00 0.00 C ATOM 87 CD LYS A 7 -7.683 2.798 -2.229 1.00 0.00 C ATOM 88 CE LYS A 7 -8.527 3.108 -3.466 1.00 0.00 C ATOM 89 NZ LYS A 7 -7.945 2.413 -4.650 1.00 0.00 N ATOM 0 H LYS A 7 -6.403 -1.428 -1.157 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.294 1.308 -1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.592 0.279 0.060 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.024 1.937 0.090 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.714 0.665 -2.577 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.011 1.236 -1.545 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.923 3.496 -1.427 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.625 2.926 -2.456 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.555 2.783 -3.309 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.556 4.184 -3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.386 2.778 -5.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.920 2.585 -4.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.122 1.391 -4.575 1.00 0.00 H new ATOM 103 N CYS A 8 -3.808 1.271 0.361 1.00 0.00 N ATOM 104 CA CYS A 8 -2.907 1.182 1.544 1.00 0.00 C ATOM 105 C CYS A 8 -2.548 2.585 2.028 1.00 0.00 C ATOM 106 O CYS A 8 -2.947 3.576 1.449 1.00 0.00 O ATOM 107 CB CYS A 8 -1.625 0.438 1.162 1.00 0.00 C ATOM 108 SG CYS A 8 -0.665 1.441 -0.002 1.00 0.00 S ATOM 0 H CYS A 8 -3.566 1.992 -0.319 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.420 0.642 2.340 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.033 0.231 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.871 -0.524 0.712 1.00 0.00 H new ATOM 113 N SER A 9 -1.792 2.673 3.086 1.00 0.00 N ATOM 114 CA SER A 9 -1.397 4.007 3.615 1.00 0.00 C ATOM 115 C SER A 9 0.127 4.124 3.587 1.00 0.00 C ATOM 116 O SER A 9 0.821 3.467 4.338 1.00 0.00 O ATOM 117 CB SER A 9 -1.892 4.150 5.055 1.00 0.00 C ATOM 118 OG SER A 9 -3.124 4.858 5.061 1.00 0.00 O ATOM 0 H SER A 9 -1.430 1.876 3.609 1.00 0.00 H new ATOM 0 HA SER A 9 -1.838 4.792 3.001 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.023 3.166 5.506 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.152 4.680 5.655 1.00 0.00 H new ATOM 0 HG SER A 9 -3.444 4.949 5.983 1.00 0.00 H new ATOM 124 N ARG A 10 0.656 4.951 2.725 1.00 0.00 N ATOM 125 CA ARG A 10 2.138 5.103 2.652 1.00 0.00 C ATOM 126 C ARG A 10 2.707 5.179 4.070 1.00 0.00 C ATOM 127 O ARG A 10 3.831 4.791 4.320 1.00 0.00 O ATOM 128 CB ARG A 10 2.485 6.385 1.893 1.00 0.00 C ATOM 129 CG ARG A 10 1.826 7.582 2.581 1.00 0.00 C ATOM 130 CD ARG A 10 0.728 8.145 1.678 1.00 0.00 C ATOM 131 NE ARG A 10 1.349 8.785 0.485 1.00 0.00 N ATOM 132 CZ ARG A 10 0.603 9.413 -0.380 1.00 0.00 C ATOM 133 NH1 ARG A 10 -0.691 9.238 -0.374 1.00 0.00 N ATOM 134 NH2 ARG A 10 1.150 10.217 -1.252 1.00 0.00 N ATOM 0 H ARG A 10 0.127 5.527 2.070 1.00 0.00 H new ATOM 0 HA ARG A 10 2.568 4.248 2.130 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.566 6.520 1.862 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.143 6.312 0.861 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.404 7.278 3.539 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.570 8.351 2.790 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.053 7.348 1.367 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.130 8.873 2.225 1.00 0.00 H new ATOM 0 HE ARG A 10 2.358 8.732 0.345 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.118 8.610 0.307 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.275 9.729 -1.051 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.161 10.353 -1.256 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.566 10.708 -1.929 1.00 0.00 H new ATOM 148 N LEU A 11 1.933 5.667 5.001 1.00 0.00 N ATOM 149 CA LEU A 11 2.422 5.756 6.403 1.00 0.00 C ATOM 150 C LEU A 11 2.571 4.341 6.959 1.00 0.00 C ATOM 151 O LEU A 11 3.621 3.953 7.432 1.00 0.00 O ATOM 152 CB LEU A 11 1.410 6.534 7.247 1.00 0.00 C ATOM 153 CG LEU A 11 2.031 7.856 7.701 1.00 0.00 C ATOM 154 CD1 LEU A 11 3.237 7.576 8.598 1.00 0.00 C ATOM 155 CD2 LEU A 11 2.481 8.654 6.475 1.00 0.00 C ATOM 0 H LEU A 11 0.983 6.007 4.850 1.00 0.00 H new ATOM 0 HA LEU A 11 3.383 6.270 6.432 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.507 6.725 6.667 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.113 5.943 8.114 1.00 0.00 H new ATOM 0 HG LEU A 11 1.292 8.431 8.259 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.678 8.519 8.920 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.917 7.008 9.472 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.978 7.000 8.043 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.924 9.597 6.797 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.219 8.078 5.917 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.621 8.856 5.837 1.00 0.00 H new ATOM 167 N MET A 12 1.525 3.565 6.894 1.00 0.00 N ATOM 168 CA MET A 12 1.596 2.170 7.403 1.00 0.00 C ATOM 169 C MET A 12 1.489 1.206 6.221 1.00 0.00 C ATOM 170 O MET A 12 0.689 0.292 6.226 1.00 0.00 O ATOM 171 CB MET A 12 0.441 1.921 8.373 1.00 0.00 C ATOM 172 CG MET A 12 0.590 2.831 9.594 1.00 0.00 C ATOM 173 SD MET A 12 1.175 1.857 11.002 1.00 0.00 S ATOM 174 CE MET A 12 2.772 2.685 11.205 1.00 0.00 C ATOM 0 H MET A 12 0.621 3.840 6.509 1.00 0.00 H new ATOM 0 HA MET A 12 2.541 2.013 7.923 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.511 2.113 7.878 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.433 0.876 8.684 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.292 3.636 9.378 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.366 3.297 9.832 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.312 2.234 12.037 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.357 2.577 10.291 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.610 3.743 11.409 1.00 0.00 H new ATOM 184 N TYR A 13 2.286 1.411 5.205 1.00 0.00 N ATOM 185 CA TYR A 13 2.236 0.515 4.014 1.00 0.00 C ATOM 186 C TYR A 13 2.066 -0.936 4.468 1.00 0.00 C ATOM 187 O TYR A 13 2.824 -1.435 5.277 1.00 0.00 O ATOM 188 CB TYR A 13 3.533 0.657 3.214 1.00 0.00 C ATOM 189 CG TYR A 13 4.667 -0.036 3.938 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.943 0.273 5.277 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.443 -0.988 3.267 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.994 -0.371 5.941 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.494 -1.632 3.931 1.00 0.00 C ATOM 194 CZ TYR A 13 6.769 -1.324 5.269 1.00 0.00 C ATOM 195 OH TYR A 13 7.805 -1.959 5.923 1.00 0.00 O ATOM 0 H TYR A 13 2.972 2.164 5.150 1.00 0.00 H new ATOM 0 HA TYR A 13 1.391 0.795 3.385 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.407 0.225 2.221 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.770 1.712 3.075 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.345 1.007 5.796 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.231 -1.226 2.235 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.207 -0.132 6.973 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.092 -2.366 3.412 1.00 0.00 H new ATOM 0 HH TYR A 13 8.239 -2.591 5.312 1.00 0.00 H new ATOM 205 N ASP A 14 1.071 -1.614 3.964 1.00 0.00 N ATOM 206 CA ASP A 14 0.854 -3.028 4.378 1.00 0.00 C ATOM 207 C ASP A 14 0.602 -3.902 3.146 1.00 0.00 C ATOM 208 O ASP A 14 -0.205 -4.809 3.176 1.00 0.00 O ATOM 209 CB ASP A 14 -0.359 -3.104 5.309 1.00 0.00 C ATOM 210 CG ASP A 14 0.106 -2.968 6.761 1.00 0.00 C ATOM 211 OD1 ASP A 14 1.298 -3.073 6.992 1.00 0.00 O ATOM 212 OD2 ASP A 14 -0.740 -2.763 7.616 1.00 0.00 O ATOM 0 H ASP A 14 0.401 -1.251 3.286 1.00 0.00 H new ATOM 0 HA ASP A 14 1.742 -3.388 4.897 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.068 -2.312 5.067 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.880 -4.051 5.169 1.00 0.00 H new ATOM 217 N CYS A 15 1.291 -3.646 2.067 1.00 0.00 N ATOM 218 CA CYS A 15 1.091 -4.474 0.845 1.00 0.00 C ATOM 219 C CYS A 15 2.058 -5.662 0.884 1.00 0.00 C ATOM 220 O CYS A 15 3.183 -5.540 1.323 1.00 0.00 O ATOM 221 CB CYS A 15 1.373 -3.627 -0.399 1.00 0.00 C ATOM 222 SG CYS A 15 0.683 -1.966 -0.179 1.00 0.00 S ATOM 0 H CYS A 15 1.982 -2.901 1.980 1.00 0.00 H new ATOM 0 HA CYS A 15 0.063 -4.835 0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.447 -3.565 -0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.935 -4.099 -1.279 1.00 0.00 H new ATOM 227 N CYS A 16 1.631 -6.810 0.428 1.00 0.00 N ATOM 228 CA CYS A 16 2.534 -7.997 0.441 1.00 0.00 C ATOM 229 C CYS A 16 3.741 -7.723 -0.448 1.00 0.00 C ATOM 230 O CYS A 16 4.874 -7.924 -0.059 1.00 0.00 O ATOM 231 CB CYS A 16 1.794 -9.214 -0.092 1.00 0.00 C ATOM 232 SG CYS A 16 1.283 -10.272 1.287 1.00 0.00 S ATOM 0 H CYS A 16 0.699 -6.976 0.048 1.00 0.00 H new ATOM 0 HA CYS A 16 2.859 -8.187 1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.921 -8.899 -0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.436 -9.773 -0.773 1.00 0.00 H new ATOM 237 N THR A 17 3.505 -7.271 -1.645 1.00 0.00 N ATOM 238 CA THR A 17 4.637 -6.987 -2.569 1.00 0.00 C ATOM 239 C THR A 17 4.285 -5.802 -3.468 1.00 0.00 C ATOM 240 O THR A 17 3.508 -5.923 -4.394 1.00 0.00 O ATOM 241 CB THR A 17 4.904 -8.221 -3.434 1.00 0.00 C ATOM 242 OG1 THR A 17 5.833 -7.889 -4.456 1.00 0.00 O ATOM 243 CG2 THR A 17 3.594 -8.695 -4.063 1.00 0.00 C ATOM 0 H THR A 17 2.577 -7.085 -2.025 1.00 0.00 H new ATOM 0 HA THR A 17 5.527 -6.745 -1.988 1.00 0.00 H new ATOM 0 HB THR A 17 5.316 -9.018 -2.816 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.006 -8.679 -5.010 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.783 -9.574 -4.679 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.884 -8.950 -3.276 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.179 -7.900 -4.683 1.00 0.00 H new ATOM 251 N GLY A 18 4.851 -4.657 -3.206 1.00 0.00 N ATOM 252 CA GLY A 18 4.549 -3.468 -4.050 1.00 0.00 C ATOM 253 C GLY A 18 4.920 -2.193 -3.292 1.00 0.00 C ATOM 254 O GLY A 18 5.766 -2.199 -2.420 1.00 0.00 O ATOM 0 H GLY A 18 5.509 -4.493 -2.444 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.106 -3.522 -4.985 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.491 -3.453 -4.310 1.00 0.00 H new ATOM 258 N SER A 19 4.293 -1.100 -3.620 1.00 0.00 N ATOM 259 CA SER A 19 4.602 0.180 -2.925 1.00 0.00 C ATOM 260 C SER A 19 3.372 0.652 -2.157 1.00 0.00 C ATOM 261 O SER A 19 2.486 -0.117 -1.837 1.00 0.00 O ATOM 262 CB SER A 19 4.995 1.238 -3.957 1.00 0.00 C ATOM 263 OG SER A 19 6.135 1.949 -3.491 1.00 0.00 O ATOM 0 H SER A 19 3.576 -1.037 -4.343 1.00 0.00 H new ATOM 0 HA SER A 19 5.427 0.026 -2.230 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.214 0.765 -4.914 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.166 1.926 -4.123 1.00 0.00 H new ATOM 0 HG SER A 19 6.390 2.627 -4.151 1.00 0.00 H new ATOM 269 N CYS A 20 3.311 1.915 -1.870 1.00 0.00 N ATOM 270 CA CYS A 20 2.142 2.468 -1.135 1.00 0.00 C ATOM 271 C CYS A 20 2.131 3.975 -1.347 1.00 0.00 C ATOM 272 O CYS A 20 2.789 4.719 -0.647 1.00 0.00 O ATOM 273 CB CYS A 20 2.261 2.154 0.357 1.00 0.00 C ATOM 274 SG CYS A 20 0.661 2.430 1.162 1.00 0.00 S ATOM 0 H CYS A 20 4.028 2.598 -2.115 1.00 0.00 H new ATOM 0 HA CYS A 20 1.218 2.022 -1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.578 1.121 0.498 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.023 2.786 0.813 1.00 0.00 H new ATOM 279 N ARG A 21 1.412 4.431 -2.328 1.00 0.00 N ATOM 280 CA ARG A 21 1.385 5.886 -2.608 1.00 0.00 C ATOM 281 C ARG A 21 0.030 6.251 -3.209 1.00 0.00 C ATOM 282 O ARG A 21 -0.609 5.443 -3.853 1.00 0.00 O ATOM 283 CB ARG A 21 2.514 6.205 -3.590 1.00 0.00 C ATOM 284 CG ARG A 21 2.519 7.703 -3.906 1.00 0.00 C ATOM 285 CD ARG A 21 3.962 8.188 -4.061 1.00 0.00 C ATOM 286 NE ARG A 21 4.370 8.935 -2.837 1.00 0.00 N ATOM 287 CZ ARG A 21 5.474 9.631 -2.835 1.00 0.00 C ATOM 288 NH1 ARG A 21 6.602 9.064 -2.505 1.00 0.00 N ATOM 289 NH2 ARG A 21 5.449 10.894 -3.162 1.00 0.00 N ATOM 0 H ARG A 21 0.841 3.857 -2.949 1.00 0.00 H new ATOM 0 HA ARG A 21 1.527 6.463 -1.694 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.473 5.911 -3.164 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.383 5.631 -4.507 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.960 7.894 -4.822 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.022 8.255 -3.108 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.627 7.339 -4.220 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.049 8.830 -4.938 1.00 0.00 H new ATOM 0 HE ARG A 21 3.786 8.902 -2.001 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.621 8.077 -2.249 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.465 9.608 -2.503 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.567 11.337 -3.419 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.312 11.438 -3.161 1.00 0.00 H new ATOM 303 N SER A 22 -0.429 7.450 -2.989 1.00 0.00 N ATOM 304 CA SER A 22 -1.758 7.839 -3.534 1.00 0.00 C ATOM 305 C SER A 22 -2.832 6.981 -2.861 1.00 0.00 C ATOM 306 O SER A 22 -3.972 6.948 -3.282 1.00 0.00 O ATOM 307 CB SER A 22 -1.784 7.604 -5.046 1.00 0.00 C ATOM 308 OG SER A 22 -2.986 8.141 -5.584 1.00 0.00 O ATOM 0 H SER A 22 0.055 8.174 -2.458 1.00 0.00 H new ATOM 0 HA SER A 22 -1.947 8.894 -3.337 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.920 8.076 -5.514 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.720 6.537 -5.261 1.00 0.00 H new ATOM 0 HG SER A 22 -3.736 7.922 -4.992 1.00 0.00 H new ATOM 314 N GLY A 23 -2.472 6.287 -1.811 1.00 0.00 N ATOM 315 CA GLY A 23 -3.461 5.430 -1.098 1.00 0.00 C ATOM 316 C GLY A 23 -3.635 4.103 -1.842 1.00 0.00 C ATOM 317 O GLY A 23 -4.664 3.465 -1.750 1.00 0.00 O ATOM 0 H GLY A 23 -1.531 6.279 -1.417 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.125 5.243 -0.078 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.419 5.946 -1.028 1.00 0.00 H new ATOM 321 N LYS A 24 -2.647 3.681 -2.586 1.00 0.00 N ATOM 322 CA LYS A 24 -2.781 2.405 -3.330 1.00 0.00 C ATOM 323 C LYS A 24 -1.473 1.614 -3.258 1.00 0.00 C ATOM 324 O LYS A 24 -0.400 2.175 -3.154 1.00 0.00 O ATOM 325 CB LYS A 24 -3.102 2.722 -4.786 1.00 0.00 C ATOM 326 CG LYS A 24 -4.183 3.804 -4.845 1.00 0.00 C ATOM 327 CD LYS A 24 -4.792 3.845 -6.248 1.00 0.00 C ATOM 328 CE LYS A 24 -3.676 3.965 -7.287 1.00 0.00 C ATOM 329 NZ LYS A 24 -4.161 4.767 -8.445 1.00 0.00 N ATOM 0 H LYS A 24 -1.758 4.166 -2.707 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.578 1.807 -2.889 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.204 3.061 -5.302 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.444 1.823 -5.299 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.958 3.598 -4.107 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.754 4.775 -4.595 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.376 2.942 -6.429 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.476 4.689 -6.334 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.801 4.439 -6.843 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.367 2.974 -7.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.403 4.849 -9.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.984 4.297 -8.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.435 5.716 -8.120 1.00 0.00 H new ATOM 343 N CYS A 25 -1.557 0.313 -3.327 1.00 0.00 N ATOM 344 CA CYS A 25 -0.324 -0.522 -3.277 1.00 0.00 C ATOM 345 C CYS A 25 0.329 -0.528 -4.661 1.00 0.00 C ATOM 346 O CYS A 25 -0.283 -0.909 -5.637 1.00 0.00 O ATOM 347 CB CYS A 25 -0.693 -1.955 -2.887 1.00 0.00 C ATOM 348 SG CYS A 25 -1.102 -2.028 -1.125 1.00 0.00 S ATOM 0 H CYS A 25 -2.429 -0.208 -3.416 1.00 0.00 H new ATOM 0 HA CYS A 25 0.368 -0.113 -2.541 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.541 -2.296 -3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.138 -2.626 -3.104 1.00 0.00 H new