USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 222 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 GLY N :NH3+ 134:sc= 0.00678 (180deg=0) USER MOD Single : A 6 MET CE :methyl 158:sc= -0.111 (180deg=-0.391) USER MOD Single : A 12 LYS NZ :NH3+ 150:sc= -0.368 (180deg=-1.47!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 147:sc= 0.0154 USER MOD Single : A 18 SER OG : rot 10:sc= 0.289 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 23 SER OG : rot -170:sc= 0.023 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.351 5.041 8.871 1.00 0.00 N ATOM 2 CA GLY A 1 9.432 4.886 7.388 1.00 0.00 C ATOM 3 C GLY A 1 8.057 5.153 6.765 1.00 0.00 C ATOM 4 O GLY A 1 7.042 4.699 7.260 1.00 0.00 O ATOM 0 H1 GLY A 1 9.833 4.242 9.330 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.810 5.931 9.153 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.353 5.058 9.164 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.168 5.579 6.980 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.767 3.880 7.136 1.00 0.00 H new ATOM 10 N CYS A 2 8.021 5.887 5.679 1.00 0.00 N ATOM 11 CA CYS A 2 6.715 6.188 5.015 1.00 0.00 C ATOM 12 C CYS A 2 6.795 5.880 3.515 1.00 0.00 C ATOM 13 O CYS A 2 7.691 6.337 2.827 1.00 0.00 O ATOM 14 CB CYS A 2 6.490 7.686 5.245 1.00 0.00 C ATOM 15 SG CYS A 2 5.735 7.947 6.870 1.00 0.00 S ATOM 0 H CYS A 2 8.840 6.290 5.224 1.00 0.00 H new ATOM 0 HA CYS A 2 5.900 5.586 5.417 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.438 8.220 5.184 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.846 8.091 4.465 1.00 0.00 H new ATOM 20 N GLY A 3 5.865 5.111 3.003 1.00 0.00 N ATOM 21 CA GLY A 3 5.880 4.771 1.548 1.00 0.00 C ATOM 22 C GLY A 3 5.258 5.918 0.749 1.00 0.00 C ATOM 23 O GLY A 3 5.946 6.815 0.300 1.00 0.00 O ATOM 0 H GLY A 3 5.094 4.704 3.533 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.903 4.595 1.215 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.325 3.849 1.373 1.00 0.00 H new ATOM 27 N GLY A 4 3.960 5.896 0.569 1.00 0.00 N ATOM 28 CA GLY A 4 3.287 6.985 -0.199 1.00 0.00 C ATOM 29 C GLY A 4 2.126 6.408 -1.012 1.00 0.00 C ATOM 30 O GLY A 4 1.453 5.490 -0.582 1.00 0.00 O ATOM 0 H GLY A 4 3.338 5.169 0.922 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.919 7.750 0.485 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.003 7.469 -0.864 1.00 0.00 H new ATOM 34 N LEU A 5 1.886 6.943 -2.185 1.00 0.00 N ATOM 35 CA LEU A 5 0.766 6.431 -3.034 1.00 0.00 C ATOM 36 C LEU A 5 1.285 5.456 -4.107 1.00 0.00 C ATOM 37 O LEU A 5 0.511 4.866 -4.836 1.00 0.00 O ATOM 38 CB LEU A 5 0.161 7.674 -3.686 1.00 0.00 C ATOM 39 CG LEU A 5 -1.365 7.565 -3.666 1.00 0.00 C ATOM 40 CD1 LEU A 5 -1.974 8.963 -3.539 1.00 0.00 C ATOM 41 CD2 LEU A 5 -1.847 6.910 -4.965 1.00 0.00 C ATOM 0 H LEU A 5 2.418 7.713 -2.591 1.00 0.00 H new ATOM 0 HA LEU A 5 0.035 5.877 -2.445 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.480 8.570 -3.153 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.517 7.770 -4.712 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.676 6.956 -2.817 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.061 8.886 -3.525 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.631 9.427 -2.614 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.664 9.573 -4.388 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.934 6.832 -4.952 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.537 7.517 -5.815 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.413 5.914 -5.053 1.00 0.00 H new ATOM 53 N MET A 6 2.581 5.274 -4.200 1.00 0.00 N ATOM 54 CA MET A 6 3.146 4.328 -5.212 1.00 0.00 C ATOM 55 C MET A 6 4.456 3.729 -4.681 1.00 0.00 C ATOM 56 O MET A 6 5.427 3.589 -5.402 1.00 0.00 O ATOM 57 CB MET A 6 3.398 5.173 -6.465 1.00 0.00 C ATOM 58 CG MET A 6 2.090 5.343 -7.242 1.00 0.00 C ATOM 59 SD MET A 6 2.423 5.225 -9.019 1.00 0.00 S ATOM 60 CE MET A 6 1.248 3.898 -9.387 1.00 0.00 C ATOM 0 H MET A 6 3.274 5.742 -3.616 1.00 0.00 H new ATOM 0 HA MET A 6 2.475 3.496 -5.426 1.00 0.00 H new ATOM 0 HB2 MET A 6 3.795 6.148 -6.184 1.00 0.00 H new ATOM 0 HB3 MET A 6 4.147 4.693 -7.095 1.00 0.00 H new ATOM 0 HG2 MET A 6 1.375 4.576 -6.944 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.639 6.308 -7.009 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.994 3.920 -10.447 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.697 2.936 -9.142 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.344 4.038 -8.794 1.00 0.00 H new ATOM 70 N ALA A 7 4.483 3.375 -3.419 1.00 0.00 N ATOM 71 CA ALA A 7 5.721 2.783 -2.818 1.00 0.00 C ATOM 72 C ALA A 7 5.936 1.350 -3.323 1.00 0.00 C ATOM 73 O ALA A 7 5.331 0.925 -4.287 1.00 0.00 O ATOM 74 CB ALA A 7 5.472 2.793 -1.305 1.00 0.00 C ATOM 0 H ALA A 7 3.697 3.471 -2.776 1.00 0.00 H new ATOM 0 HA ALA A 7 6.616 3.344 -3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.337 2.373 -0.791 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.313 3.818 -0.969 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.589 2.195 -1.078 1.00 0.00 H new ATOM 80 N GLY A 8 6.801 0.609 -2.684 1.00 0.00 N ATOM 81 CA GLY A 8 7.063 -0.794 -3.123 1.00 0.00 C ATOM 82 C GLY A 8 6.645 -1.765 -2.015 1.00 0.00 C ATOM 83 O GLY A 8 7.247 -1.804 -0.958 1.00 0.00 O ATOM 0 H GLY A 8 7.340 0.915 -1.874 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.510 -1.009 -4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.121 -0.922 -3.353 1.00 0.00 H new ATOM 87 N CYS A 9 5.620 -2.551 -2.249 1.00 0.00 N ATOM 88 CA CYS A 9 5.166 -3.522 -1.206 1.00 0.00 C ATOM 89 C CYS A 9 6.058 -4.769 -1.226 1.00 0.00 C ATOM 90 O CYS A 9 6.927 -4.926 -0.390 1.00 0.00 O ATOM 91 CB CYS A 9 3.720 -3.878 -1.578 1.00 0.00 C ATOM 92 SG CYS A 9 2.657 -2.423 -1.391 1.00 0.00 S ATOM 0 H CYS A 9 5.081 -2.561 -3.115 1.00 0.00 H new ATOM 0 HA CYS A 9 5.226 -3.104 -0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.678 -4.239 -2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.360 -4.686 -0.941 1.00 0.00 H new ATOM 97 N ASP A 10 5.849 -5.651 -2.179 1.00 0.00 N ATOM 98 CA ASP A 10 6.676 -6.898 -2.278 1.00 0.00 C ATOM 99 C ASP A 10 6.735 -7.613 -0.920 1.00 0.00 C ATOM 100 O ASP A 10 7.771 -7.670 -0.282 1.00 0.00 O ATOM 101 CB ASP A 10 8.071 -6.420 -2.708 1.00 0.00 C ATOM 102 CG ASP A 10 8.787 -7.523 -3.501 1.00 0.00 C ATOM 103 OD1 ASP A 10 8.635 -8.683 -3.147 1.00 0.00 O ATOM 104 OD2 ASP A 10 9.483 -7.186 -4.445 1.00 0.00 O ATOM 0 H ASP A 10 5.133 -5.558 -2.899 1.00 0.00 H new ATOM 0 HA ASP A 10 6.258 -7.614 -2.986 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.984 -5.521 -3.318 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.659 -6.153 -1.830 1.00 0.00 H new ATOM 109 N GLY A 11 5.627 -8.150 -0.472 1.00 0.00 N ATOM 110 CA GLY A 11 5.610 -8.849 0.837 1.00 0.00 C ATOM 111 C GLY A 11 4.324 -8.479 1.570 1.00 0.00 C ATOM 112 O GLY A 11 4.062 -7.320 1.827 1.00 0.00 O ATOM 0 H GLY A 11 4.733 -8.131 -0.963 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.665 -9.928 0.691 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.479 -8.563 1.430 1.00 0.00 H new ATOM 116 N LYS A 12 3.523 -9.453 1.908 1.00 0.00 N ATOM 117 CA LYS A 12 2.245 -9.161 2.631 1.00 0.00 C ATOM 118 C LYS A 12 2.533 -8.505 3.993 1.00 0.00 C ATOM 119 O LYS A 12 1.655 -7.929 4.606 1.00 0.00 O ATOM 120 CB LYS A 12 1.579 -10.524 2.833 1.00 0.00 C ATOM 121 CG LYS A 12 1.134 -11.098 1.484 1.00 0.00 C ATOM 122 CD LYS A 12 1.304 -12.621 1.495 1.00 0.00 C ATOM 123 CE LYS A 12 2.725 -12.991 1.044 1.00 0.00 C ATOM 124 NZ LYS A 12 3.498 -13.219 2.302 1.00 0.00 N ATOM 0 H LYS A 12 3.696 -10.440 1.716 1.00 0.00 H new ATOM 0 HA LYS A 12 1.612 -8.472 2.073 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.275 -11.209 3.317 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.719 -10.423 3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.093 -10.839 1.292 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.724 -10.661 0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.118 -13.009 2.496 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.571 -13.082 0.833 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.718 -13.885 0.420 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.169 -12.192 0.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.245 -13.922 2.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.930 -12.325 2.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.859 -13.569 3.044 1.00 0.00 H new ATOM 138 N SER A 13 3.758 -8.586 4.465 1.00 0.00 N ATOM 139 CA SER A 13 4.104 -7.967 5.783 1.00 0.00 C ATOM 140 C SER A 13 4.718 -6.567 5.590 1.00 0.00 C ATOM 141 O SER A 13 5.216 -5.970 6.527 1.00 0.00 O ATOM 142 CB SER A 13 5.125 -8.918 6.410 1.00 0.00 C ATOM 143 OG SER A 13 4.485 -9.697 7.412 1.00 0.00 O ATOM 0 H SER A 13 4.531 -9.055 3.992 1.00 0.00 H new ATOM 0 HA SER A 13 3.224 -7.833 6.412 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.552 -9.567 5.646 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.949 -8.351 6.844 1.00 0.00 H new ATOM 0 HG SER A 13 5.135 -10.309 7.815 1.00 0.00 H new ATOM 149 N THR A 14 4.683 -6.034 4.388 1.00 0.00 N ATOM 150 CA THR A 14 5.262 -4.673 4.150 1.00 0.00 C ATOM 151 C THR A 14 4.363 -3.600 4.784 1.00 0.00 C ATOM 152 O THR A 14 3.192 -3.825 5.027 1.00 0.00 O ATOM 153 CB THR A 14 5.317 -4.514 2.619 1.00 0.00 C ATOM 154 OG1 THR A 14 6.091 -3.367 2.286 1.00 0.00 O ATOM 155 CG2 THR A 14 3.902 -4.362 2.054 1.00 0.00 C ATOM 0 H THR A 14 4.280 -6.482 3.566 1.00 0.00 H new ATOM 0 HA THR A 14 6.250 -4.560 4.596 1.00 0.00 H new ATOM 0 HB THR A 14 5.778 -5.402 2.186 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.564 -3.525 1.442 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.953 -4.250 0.971 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.315 -5.247 2.300 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.430 -3.481 2.488 1.00 0.00 H new ATOM 163 N PHE A 15 4.904 -2.436 5.055 1.00 0.00 N ATOM 164 CA PHE A 15 4.082 -1.350 5.673 1.00 0.00 C ATOM 165 C PHE A 15 4.389 0.000 5.013 1.00 0.00 C ATOM 166 O PHE A 15 5.517 0.287 4.656 1.00 0.00 O ATOM 167 CB PHE A 15 4.481 -1.331 7.153 1.00 0.00 C ATOM 168 CG PHE A 15 3.394 -1.988 7.974 1.00 0.00 C ATOM 169 CD1 PHE A 15 2.289 -1.240 8.400 1.00 0.00 C ATOM 170 CD2 PHE A 15 3.490 -3.344 8.307 1.00 0.00 C ATOM 171 CE1 PHE A 15 1.282 -1.848 9.159 1.00 0.00 C ATOM 172 CE2 PHE A 15 2.484 -3.952 9.065 1.00 0.00 C ATOM 173 CZ PHE A 15 1.379 -3.204 9.491 1.00 0.00 C ATOM 0 H PHE A 15 5.878 -2.192 4.875 1.00 0.00 H new ATOM 0 HA PHE A 15 3.014 -1.526 5.544 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.426 -1.856 7.293 1.00 0.00 H new ATOM 0 HB3 PHE A 15 4.634 -0.305 7.487 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.214 -0.194 8.143 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.342 -3.921 7.978 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.431 -1.271 9.488 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.559 -4.998 9.322 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.602 -3.674 10.076 1.00 0.00 H new ATOM 183 N CYS A 16 3.387 0.829 4.851 1.00 0.00 N ATOM 184 CA CYS A 16 3.604 2.167 4.214 1.00 0.00 C ATOM 185 C CYS A 16 3.815 3.238 5.299 1.00 0.00 C ATOM 186 O CYS A 16 4.506 3.009 6.273 1.00 0.00 O ATOM 187 CB CYS A 16 2.328 2.431 3.408 1.00 0.00 C ATOM 188 SG CYS A 16 1.992 1.026 2.313 1.00 0.00 S ATOM 0 H CYS A 16 2.426 0.637 5.133 1.00 0.00 H new ATOM 0 HA CYS A 16 4.489 2.194 3.578 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.486 2.587 4.083 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.440 3.343 2.821 1.00 0.00 H new ATOM 193 N CYS A 17 3.236 4.409 5.140 1.00 0.00 N ATOM 194 CA CYS A 17 3.422 5.482 6.164 1.00 0.00 C ATOM 195 C CYS A 17 2.315 5.418 7.228 1.00 0.00 C ATOM 196 O CYS A 17 2.491 4.816 8.271 1.00 0.00 O ATOM 197 CB CYS A 17 3.370 6.796 5.375 1.00 0.00 C ATOM 198 SG CYS A 17 3.768 8.179 6.475 1.00 0.00 S ATOM 0 H CYS A 17 2.646 4.663 4.348 1.00 0.00 H new ATOM 0 HA CYS A 17 4.362 5.378 6.706 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.076 6.762 4.546 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.379 6.934 4.944 1.00 0.00 H new ATOM 203 N SER A 18 1.182 6.034 6.982 1.00 0.00 N ATOM 204 CA SER A 18 0.074 6.008 7.991 1.00 0.00 C ATOM 205 C SER A 18 -1.292 6.010 7.298 1.00 0.00 C ATOM 206 O SER A 18 -2.163 5.227 7.627 1.00 0.00 O ATOM 207 CB SER A 18 0.260 7.281 8.820 1.00 0.00 C ATOM 208 OG SER A 18 1.322 7.090 9.746 1.00 0.00 O ATOM 0 H SER A 18 0.977 6.553 6.128 1.00 0.00 H new ATOM 0 HA SER A 18 0.107 5.110 8.608 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.480 8.125 8.166 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.661 7.521 9.351 1.00 0.00 H new ATOM 0 HG SER A 18 1.795 6.258 9.535 1.00 0.00 H new ATOM 214 N GLY A 19 -1.484 6.883 6.342 1.00 0.00 N ATOM 215 CA GLY A 19 -2.791 6.941 5.619 1.00 0.00 C ATOM 216 C GLY A 19 -2.673 6.208 4.278 1.00 0.00 C ATOM 217 O GLY A 19 -3.396 6.495 3.343 1.00 0.00 O ATOM 0 H GLY A 19 -0.789 7.561 6.030 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.574 6.485 6.226 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.080 7.979 5.453 1.00 0.00 H new ATOM 221 N TYR A 20 -1.769 5.263 4.180 1.00 0.00 N ATOM 222 CA TYR A 20 -1.602 4.506 2.905 1.00 0.00 C ATOM 223 C TYR A 20 -1.476 3.008 3.195 1.00 0.00 C ATOM 224 O TYR A 20 -0.734 2.598 4.067 1.00 0.00 O ATOM 225 CB TYR A 20 -0.299 5.026 2.288 1.00 0.00 C ATOM 226 CG TYR A 20 -0.469 6.464 1.856 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.165 6.767 0.679 1.00 0.00 C ATOM 228 CD2 TYR A 20 0.074 7.495 2.633 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.320 8.098 0.280 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.081 8.827 2.233 1.00 0.00 C ATOM 231 CZ TYR A 20 -0.778 9.128 1.057 1.00 0.00 C ATOM 232 OH TYR A 20 -0.930 10.442 0.663 1.00 0.00 O ATOM 0 H TYR A 20 -1.139 4.984 4.932 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.454 4.643 2.239 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.512 4.949 3.012 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.022 4.411 1.432 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.582 5.972 0.079 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.612 7.262 3.540 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.858 8.331 -0.627 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.337 9.623 2.832 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.495 11.031 1.314 1.00 0.00 H new ATOM 242 N ASN A 21 -2.184 2.188 2.463 1.00 0.00 N ATOM 243 CA ASN A 21 -2.092 0.713 2.679 1.00 0.00 C ATOM 244 C ASN A 21 -1.306 0.084 1.527 1.00 0.00 C ATOM 245 O ASN A 21 -1.326 0.579 0.421 1.00 0.00 O ATOM 246 CB ASN A 21 -3.541 0.217 2.688 1.00 0.00 C ATOM 247 CG ASN A 21 -3.676 -0.942 3.678 1.00 0.00 C ATOM 248 OD1 ASN A 21 -3.417 -0.784 4.856 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.074 -2.109 3.250 1.00 0.00 N ATOM 0 H ASN A 21 -2.824 2.477 1.723 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.579 0.451 3.605 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.213 1.028 2.968 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.832 -0.108 1.689 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.168 -2.887 3.903 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.292 -2.243 2.263 1.00 0.00 H new ATOM 256 N CYS A 22 -0.609 -0.995 1.767 1.00 0.00 N ATOM 257 CA CYS A 22 0.178 -1.625 0.661 1.00 0.00 C ATOM 258 C CYS A 22 -0.691 -2.622 -0.109 1.00 0.00 C ATOM 259 O CYS A 22 -1.259 -3.538 0.460 1.00 0.00 O ATOM 260 CB CYS A 22 1.350 -2.336 1.342 1.00 0.00 C ATOM 261 SG CYS A 22 2.899 -1.858 0.534 1.00 0.00 S ATOM 0 H CYS A 22 -0.549 -1.465 2.670 1.00 0.00 H new ATOM 0 HA CYS A 22 0.526 -0.887 -0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.383 -2.074 2.400 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.216 -3.416 1.285 1.00 0.00 H new ATOM 266 N SER A 23 -0.799 -2.440 -1.401 1.00 0.00 N ATOM 267 CA SER A 23 -1.632 -3.360 -2.230 1.00 0.00 C ATOM 268 C SER A 23 -0.764 -4.474 -2.831 1.00 0.00 C ATOM 269 O SER A 23 0.249 -4.201 -3.445 1.00 0.00 O ATOM 270 CB SER A 23 -2.215 -2.476 -3.336 1.00 0.00 C ATOM 271 OG SER A 23 -3.618 -2.351 -3.146 1.00 0.00 O ATOM 0 H SER A 23 -0.343 -1.689 -1.919 1.00 0.00 H new ATOM 0 HA SER A 23 -2.410 -3.850 -1.645 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.745 -1.493 -3.317 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.006 -2.911 -4.313 1.00 0.00 H new ATOM 0 HG SER A 23 -4.018 -1.922 -3.931 1.00 0.00 H new ATOM 277 N PRO A 24 -1.195 -5.699 -2.635 1.00 0.00 N ATOM 278 CA PRO A 24 -0.448 -6.867 -3.170 1.00 0.00 C ATOM 279 C PRO A 24 -0.634 -6.979 -4.691 1.00 0.00 C ATOM 280 O PRO A 24 0.280 -7.332 -5.410 1.00 0.00 O ATOM 281 CB PRO A 24 -1.080 -8.057 -2.452 1.00 0.00 C ATOM 282 CG PRO A 24 -2.456 -7.604 -2.076 1.00 0.00 C ATOM 283 CD PRO A 24 -2.402 -6.108 -1.903 1.00 0.00 C ATOM 0 HA PRO A 24 0.627 -6.798 -3.005 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.117 -8.933 -3.100 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.503 -8.337 -1.571 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -3.175 -7.876 -2.849 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -2.781 -8.086 -1.154 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -3.294 -5.629 -2.307 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -2.341 -5.832 -0.850 1.00 0.00 H new ATOM 291 N THR A 25 -1.812 -6.673 -5.178 1.00 0.00 N ATOM 292 CA THR A 25 -2.071 -6.750 -6.650 1.00 0.00 C ATOM 293 C THR A 25 -1.346 -5.612 -7.381 1.00 0.00 C ATOM 294 O THR A 25 -0.832 -5.792 -8.469 1.00 0.00 O ATOM 295 CB THR A 25 -3.593 -6.604 -6.794 1.00 0.00 C ATOM 296 OG1 THR A 25 -4.237 -7.665 -6.101 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.984 -6.650 -8.272 1.00 0.00 C ATOM 0 H THR A 25 -2.609 -6.372 -4.617 1.00 0.00 H new ATOM 0 HA THR A 25 -1.708 -7.682 -7.084 1.00 0.00 H new ATOM 0 HB THR A 25 -3.903 -5.648 -6.372 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.208 -7.572 -6.191 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.065 -6.546 -8.366 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.493 -5.835 -8.804 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.673 -7.602 -8.701 1.00 0.00 H new ATOM 305 N TRP A 26 -1.303 -4.447 -6.787 1.00 0.00 N ATOM 306 CA TRP A 26 -0.612 -3.288 -7.440 1.00 0.00 C ATOM 307 C TRP A 26 0.867 -3.231 -7.019 1.00 0.00 C ATOM 308 O TRP A 26 1.652 -2.509 -7.603 1.00 0.00 O ATOM 309 CB TRP A 26 -1.363 -2.044 -6.952 1.00 0.00 C ATOM 310 CG TRP A 26 -2.821 -2.172 -7.277 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.759 -2.684 -6.448 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.519 -1.798 -8.501 1.00 0.00 C ATOM 313 NE1 TRP A 26 -4.986 -2.652 -7.083 1.00 0.00 N ATOM 314 CE2 TRP A 26 -4.892 -2.111 -8.349 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.102 -1.223 -9.715 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -5.815 -1.863 -9.366 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -4.030 -0.972 -10.739 1.00 0.00 C ATOM 318 CH2 TRP A 26 -5.383 -1.290 -10.564 1.00 0.00 C ATOM 0 H TRP A 26 -1.716 -4.245 -5.877 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.623 -3.368 -8.527 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.230 -1.926 -5.877 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.953 -1.151 -7.424 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.578 -3.058 -5.451 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -5.855 -2.987 -6.667 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.062 -0.973 -9.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.857 -2.113 -9.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -3.698 -0.531 -11.667 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -6.091 -1.092 -11.355 1.00 0.00 H new ATOM 329 N LYS A 27 1.247 -3.992 -6.015 1.00 0.00 N ATOM 330 CA LYS A 27 2.670 -4.015 -5.538 1.00 0.00 C ATOM 331 C LYS A 27 3.138 -2.637 -5.031 1.00 0.00 C ATOM 332 O LYS A 27 4.326 -2.394 -4.916 1.00 0.00 O ATOM 333 CB LYS A 27 3.508 -4.468 -6.743 1.00 0.00 C ATOM 334 CG LYS A 27 3.246 -5.952 -7.027 1.00 0.00 C ATOM 335 CD LYS A 27 3.724 -6.795 -5.840 1.00 0.00 C ATOM 336 CE LYS A 27 4.429 -8.058 -6.349 1.00 0.00 C ATOM 337 NZ LYS A 27 3.332 -8.995 -6.730 1.00 0.00 N ATOM 0 H LYS A 27 0.619 -4.608 -5.498 1.00 0.00 H new ATOM 0 HA LYS A 27 2.778 -4.690 -4.689 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.256 -3.870 -7.619 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.567 -4.308 -6.542 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.182 -6.117 -7.199 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.767 -6.256 -7.935 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.405 -6.212 -5.220 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.876 -7.069 -5.212 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.069 -7.834 -7.202 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.066 -8.491 -5.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.741 -9.882 -7.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.743 -9.197 -5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.746 -8.561 -7.471 1.00 0.00 H new ATOM 351 N TRP A 28 2.232 -1.743 -4.698 1.00 0.00 N ATOM 352 CA TRP A 28 2.666 -0.409 -4.171 1.00 0.00 C ATOM 353 C TRP A 28 1.652 0.132 -3.151 1.00 0.00 C ATOM 354 O TRP A 28 0.502 -0.266 -3.131 1.00 0.00 O ATOM 355 CB TRP A 28 2.817 0.520 -5.393 1.00 0.00 C ATOM 356 CG TRP A 28 1.500 0.837 -6.045 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.427 1.393 -5.434 1.00 0.00 C ATOM 358 CD2 TRP A 28 1.123 0.659 -7.441 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.586 1.547 -6.364 1.00 0.00 N ATOM 360 CE2 TRP A 28 -0.204 1.112 -7.614 1.00 0.00 C ATOM 361 CE3 TRP A 28 1.799 0.146 -8.563 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -0.840 1.058 -8.854 1.00 0.00 C ATOM 363 CZ3 TRP A 28 1.163 0.091 -9.814 1.00 0.00 C ATOM 364 CH2 TRP A 28 -0.154 0.546 -9.959 1.00 0.00 C ATOM 0 H TRP A 28 1.223 -1.878 -4.768 1.00 0.00 H new ATOM 0 HA TRP A 28 3.613 -0.480 -3.637 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.297 1.448 -5.082 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.476 0.050 -6.123 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.371 1.671 -4.392 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.504 1.936 -6.150 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.814 -0.208 -8.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.856 1.409 -8.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.692 -0.304 -10.669 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.639 0.501 -10.923 1.00 0.00 H new ATOM 375 N CYS A 29 2.087 1.026 -2.294 1.00 0.00 N ATOM 376 CA CYS A 29 1.170 1.594 -1.257 1.00 0.00 C ATOM 377 C CYS A 29 0.078 2.452 -1.907 1.00 0.00 C ATOM 378 O CYS A 29 0.341 3.245 -2.784 1.00 0.00 O ATOM 379 CB CYS A 29 2.060 2.458 -0.355 1.00 0.00 C ATOM 380 SG CYS A 29 3.106 1.392 0.668 1.00 0.00 S ATOM 0 H CYS A 29 3.041 1.387 -2.269 1.00 0.00 H new ATOM 0 HA CYS A 29 0.662 0.808 -0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.680 3.117 -0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.443 3.095 0.279 1.00 0.00 H new ATOM 385 N VAL A 30 -1.141 2.295 -1.466 1.00 0.00 N ATOM 386 CA VAL A 30 -2.274 3.093 -2.026 1.00 0.00 C ATOM 387 C VAL A 30 -2.966 3.852 -0.889 1.00 0.00 C ATOM 388 O VAL A 30 -2.495 3.855 0.230 1.00 0.00 O ATOM 389 CB VAL A 30 -3.233 2.067 -2.658 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.545 1.367 -3.830 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.648 1.020 -1.618 1.00 0.00 C ATOM 0 H VAL A 30 -1.405 1.639 -0.731 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.945 3.827 -2.762 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.120 2.592 -3.014 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.228 0.642 -4.273 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.263 2.106 -4.580 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.652 0.853 -3.474 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.326 0.300 -2.077 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.763 0.501 -1.251 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.151 1.513 -0.786 1.00 0.00 H new ATOM 401 N TYR A 31 -4.076 4.488 -1.156 1.00 0.00 N ATOM 402 CA TYR A 31 -4.785 5.234 -0.069 1.00 0.00 C ATOM 403 C TYR A 31 -5.388 4.249 0.944 1.00 0.00 C ATOM 404 O TYR A 31 -5.773 3.146 0.598 1.00 0.00 O ATOM 405 CB TYR A 31 -5.882 6.047 -0.775 1.00 0.00 C ATOM 406 CG TYR A 31 -7.040 5.150 -1.162 1.00 0.00 C ATOM 407 CD1 TYR A 31 -7.042 4.502 -2.404 1.00 0.00 C ATOM 408 CD2 TYR A 31 -8.112 4.969 -0.278 1.00 0.00 C ATOM 409 CE1 TYR A 31 -8.114 3.677 -2.762 1.00 0.00 C ATOM 410 CE2 TYR A 31 -9.183 4.143 -0.635 1.00 0.00 C ATOM 411 CZ TYR A 31 -9.184 3.496 -1.877 1.00 0.00 C ATOM 412 OH TYR A 31 -10.241 2.682 -2.231 1.00 0.00 O ATOM 0 H TYR A 31 -4.522 4.525 -2.073 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.112 5.884 0.491 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.234 6.842 -0.118 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.473 6.526 -1.664 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.216 4.639 -3.086 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.111 5.468 0.680 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -8.116 3.180 -3.721 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.009 4.004 0.047 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.898 2.664 -1.504 1.00 0.00 H new ATOM 422 N ALA A 32 -5.471 4.639 2.191 1.00 0.00 N ATOM 423 CA ALA A 32 -6.049 3.731 3.226 1.00 0.00 C ATOM 424 C ALA A 32 -7.438 4.221 3.646 1.00 0.00 C ATOM 425 O ALA A 32 -7.638 5.392 3.913 1.00 0.00 O ATOM 426 CB ALA A 32 -5.076 3.797 4.404 1.00 0.00 C ATOM 0 H ALA A 32 -5.163 5.548 2.537 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.171 2.712 2.857 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.434 3.153 5.208 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.091 3.461 4.081 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.009 4.824 4.764 1.00 0.00 H new ATOM 432 N ARG A 33 -8.399 3.332 3.705 1.00 0.00 N ATOM 433 CA ARG A 33 -9.782 3.739 4.107 1.00 0.00 C ATOM 434 C ARG A 33 -9.808 4.194 5.577 1.00 0.00 C ATOM 435 O ARG A 33 -10.233 5.295 5.864 1.00 0.00 O ATOM 436 CB ARG A 33 -10.647 2.489 3.908 1.00 0.00 C ATOM 437 CG ARG A 33 -11.347 2.560 2.547 1.00 0.00 C ATOM 438 CD ARG A 33 -12.852 2.753 2.753 1.00 0.00 C ATOM 439 NE ARG A 33 -13.375 1.398 3.093 1.00 0.00 N ATOM 440 CZ ARG A 33 -14.083 0.732 2.219 1.00 0.00 C ATOM 441 NH1 ARG A 33 -15.358 0.986 2.080 1.00 0.00 N ATOM 442 NH2 ARG A 33 -13.516 -0.191 1.486 1.00 0.00 N ATOM 0 H ARG A 33 -8.286 2.341 3.492 1.00 0.00 H new ATOM 0 HA ARG A 33 -10.146 4.579 3.516 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.028 1.593 3.964 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.387 2.415 4.705 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.941 3.384 1.961 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.161 1.646 1.983 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -13.052 3.465 3.554 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -13.326 3.144 1.853 1.00 0.00 H new ATOM 0 HE ARG A 33 -13.180 0.991 4.008 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -15.800 1.704 2.654 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -15.910 0.466 1.398 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.522 -0.391 1.597 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -14.068 -0.711 0.804 1.00 0.00 H new ATOM 456 N PRO A 34 -9.349 3.333 6.466 1.00 0.00 N ATOM 457 CA PRO A 34 -9.330 3.678 7.912 1.00 0.00 C ATOM 458 C PRO A 34 -8.220 4.698 8.210 1.00 0.00 C ATOM 459 O PRO A 34 -7.119 4.520 7.711 1.00 0.00 O ATOM 460 CB PRO A 34 -9.047 2.343 8.597 1.00 0.00 C ATOM 461 CG PRO A 34 -8.340 1.518 7.569 1.00 0.00 C ATOM 462 CD PRO A 34 -8.819 1.983 6.218 1.00 0.00 C ATOM 463 OXT PRO A 34 -8.495 5.643 8.932 1.00 0.00 O ATOM 0 HA PRO A 34 -10.258 4.137 8.254 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.430 2.479 9.485 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.970 1.863 8.921 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.260 1.637 7.656 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.556 0.459 7.710 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -8.006 2.002 5.492 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -9.587 1.321 5.819 1.00 0.00 H new TER 471 PRO A 34