USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=6 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+ -130:sc= 0.021 (180deg=0) USER MOD Single : A 2 SER OG : rot 82:sc= 0.0842 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.801 K(o=-0.8,f=-6.4!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.137 USER MOD Single : A 22 LYS NZ :NH3+ 164:sc= -0.0872 (180deg=-0.476) USER MOD Single : A 23 LYS NZ :NH3+ 178:sc= 1.31 (180deg=1.29) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.439 -1.239 -5.374 1.00 0.00 N ATOM 2 CA GLY A 1 0.403 -2.235 -5.724 1.00 0.00 C ATOM 3 C GLY A 1 0.965 -3.368 -6.558 1.00 0.00 C ATOM 4 O GLY A 1 2.125 -3.755 -6.393 1.00 0.00 O ATOM 0 H1 GLY A 1 1.409 -1.052 -4.351 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.377 -1.608 -5.631 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.261 -0.356 -5.893 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.035 -2.639 -4.811 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.401 -1.745 -6.273 1.00 0.00 H new ATOM 10 N SER A 2 0.151 -3.895 -7.460 1.00 0.00 N ATOM 11 CA SER A 2 0.559 -5.005 -8.307 1.00 0.00 C ATOM 12 C SER A 2 1.326 -4.504 -9.531 1.00 0.00 C ATOM 13 O SER A 2 0.863 -4.618 -10.666 1.00 0.00 O ATOM 14 CB SER A 2 -0.675 -5.800 -8.737 1.00 0.00 C ATOM 15 OG SER A 2 -1.849 -5.272 -8.135 1.00 0.00 O ATOM 0 H SER A 2 -0.801 -3.569 -7.625 1.00 0.00 H new ATOM 0 HA SER A 2 1.225 -5.654 -7.739 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.772 -5.771 -9.822 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.556 -6.846 -8.456 1.00 0.00 H new ATOM 0 HG SER A 2 -2.161 -4.498 -8.649 1.00 0.00 H new ATOM 21 N MET A 3 2.495 -3.929 -9.286 1.00 0.00 N ATOM 22 CA MET A 3 3.333 -3.416 -10.358 1.00 0.00 C ATOM 23 C MET A 3 4.281 -4.492 -10.871 1.00 0.00 C ATOM 24 O MET A 3 4.544 -4.584 -12.071 1.00 0.00 O ATOM 25 CB MET A 3 4.132 -2.207 -9.869 1.00 0.00 C ATOM 26 CG MET A 3 4.932 -1.525 -10.965 1.00 0.00 C ATOM 27 SD MET A 3 5.653 0.036 -10.427 1.00 0.00 S ATOM 28 CE MET A 3 4.334 1.174 -10.849 1.00 0.00 C ATOM 0 H MET A 3 2.884 -3.806 -8.351 1.00 0.00 H new ATOM 0 HA MET A 3 2.685 -3.110 -11.179 1.00 0.00 H new ATOM 0 HB2 MET A 3 3.447 -1.484 -9.427 1.00 0.00 H new ATOM 0 HB3 MET A 3 4.812 -2.526 -9.079 1.00 0.00 H new ATOM 0 HG2 MET A 3 5.727 -2.192 -11.298 1.00 0.00 H new ATOM 0 HG3 MET A 3 4.285 -1.345 -11.824 1.00 0.00 H new ATOM 0 HE1 MET A 3 4.627 2.188 -10.577 1.00 0.00 H new ATOM 0 HE2 MET A 3 4.142 1.127 -11.921 1.00 0.00 H new ATOM 0 HE3 MET A 3 3.429 0.900 -10.306 1.00 0.00 H new ATOM 38 N ASN A 4 4.799 -5.299 -9.955 1.00 0.00 N ATOM 39 CA ASN A 4 5.746 -6.343 -10.313 1.00 0.00 C ATOM 40 C ASN A 4 5.585 -7.553 -9.410 1.00 0.00 C ATOM 41 O ASN A 4 5.042 -7.448 -8.310 1.00 0.00 O ATOM 42 CB ASN A 4 7.176 -5.818 -10.219 1.00 0.00 C ATOM 43 CG ASN A 4 8.016 -6.248 -11.400 1.00 0.00 C ATOM 44 OD1 ASN A 4 8.060 -7.425 -11.751 1.00 0.00 O ATOM 45 ND2 ASN A 4 8.691 -5.297 -12.016 1.00 0.00 N ATOM 0 H ASN A 4 4.579 -5.250 -8.960 1.00 0.00 H new ATOM 0 HA ASN A 4 5.541 -6.645 -11.340 1.00 0.00 H new ATOM 0 HB2 ASN A 4 7.160 -4.730 -10.163 1.00 0.00 H new ATOM 0 HB3 ASN A 4 7.634 -6.178 -9.298 1.00 0.00 H new ATOM 0 HD21 ASN A 4 9.279 -5.526 -12.818 1.00 0.00 H new ATOM 0 HD22 ASN A 4 8.625 -4.332 -11.691 1.00 0.00 H new ATOM 52 N ALA A 5 6.075 -8.696 -9.873 1.00 0.00 N ATOM 53 CA ALA A 5 5.969 -9.938 -9.119 1.00 0.00 C ATOM 54 C ALA A 5 6.880 -9.941 -7.882 1.00 0.00 C ATOM 55 O ALA A 5 6.395 -10.138 -6.770 1.00 0.00 O ATOM 56 CB ALA A 5 6.257 -11.139 -10.014 1.00 0.00 C ATOM 0 H ALA A 5 6.551 -8.788 -10.770 1.00 0.00 H new ATOM 0 HA ALA A 5 4.943 -10.014 -8.760 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.172 -12.056 -9.431 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.539 -11.163 -10.834 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.266 -11.058 -10.418 1.00 0.00 H new ATOM 62 N PRO A 6 8.208 -9.703 -8.036 1.00 0.00 N ATOM 63 CA PRO A 6 9.139 -9.731 -6.899 1.00 0.00 C ATOM 64 C PRO A 6 8.863 -8.600 -5.919 1.00 0.00 C ATOM 65 O PRO A 6 9.129 -8.714 -4.721 1.00 0.00 O ATOM 66 CB PRO A 6 10.515 -9.561 -7.550 1.00 0.00 C ATOM 67 CG PRO A 6 10.249 -8.891 -8.847 1.00 0.00 C ATOM 68 CD PRO A 6 8.909 -9.396 -9.298 1.00 0.00 C ATOM 0 HA PRO A 6 9.051 -10.648 -6.317 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.176 -8.961 -6.924 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.003 -10.524 -7.697 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.241 -7.807 -8.733 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.023 -9.129 -9.577 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.374 -8.646 -9.881 1.00 0.00 H new ATOM 0 HD3 PRO A 6 9.006 -10.280 -9.928 1.00 0.00 H new ATOM 76 N ALA A 7 8.295 -7.521 -6.438 1.00 0.00 N ATOM 77 CA ALA A 7 7.969 -6.355 -5.629 1.00 0.00 C ATOM 78 C ALA A 7 6.856 -6.671 -4.642 1.00 0.00 C ATOM 79 O ALA A 7 6.653 -5.956 -3.663 1.00 0.00 O ATOM 80 CB ALA A 7 7.578 -5.181 -6.516 1.00 0.00 C ATOM 0 H ALA A 7 8.049 -7.429 -7.424 1.00 0.00 H new ATOM 0 HA ALA A 7 8.857 -6.079 -5.061 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.338 -4.319 -5.894 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.408 -4.932 -7.177 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.707 -5.451 -7.114 1.00 0.00 H new ATOM 86 N ARG A 8 6.146 -7.752 -4.895 1.00 0.00 N ATOM 87 CA ARG A 8 5.058 -8.164 -4.030 1.00 0.00 C ATOM 88 C ARG A 8 5.300 -9.570 -3.500 1.00 0.00 C ATOM 89 O ARG A 8 4.383 -10.216 -3.000 1.00 0.00 O ATOM 90 CB ARG A 8 3.734 -8.111 -4.790 1.00 0.00 C ATOM 91 CG ARG A 8 3.133 -6.715 -4.865 1.00 0.00 C ATOM 92 CD ARG A 8 1.612 -6.757 -4.926 1.00 0.00 C ATOM 93 NE ARG A 8 1.124 -7.929 -5.650 1.00 0.00 N ATOM 94 CZ ARG A 8 0.328 -8.855 -5.116 1.00 0.00 C ATOM 95 NH1 ARG A 8 -0.096 -8.724 -3.865 1.00 0.00 N ATOM 96 NH2 ARG A 8 -0.036 -9.908 -5.828 1.00 0.00 N ATOM 0 H ARG A 8 6.304 -8.364 -5.696 1.00 0.00 H new ATOM 0 HA ARG A 8 5.010 -7.478 -3.184 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.890 -8.486 -5.802 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.021 -8.780 -4.308 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.446 -6.137 -3.995 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.518 -6.200 -5.745 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.209 -6.763 -3.913 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.244 -5.853 -5.410 1.00 0.00 H new ATOM 0 HE ARG A 8 1.410 -8.045 -6.622 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.187 -7.915 -3.313 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.705 -9.433 -3.456 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.292 -10.013 -6.788 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.645 -10.615 -5.417 1.00 0.00 H new ATOM 110 N ALA A 9 6.537 -10.042 -3.606 1.00 0.00 N ATOM 111 CA ALA A 9 6.873 -11.382 -3.143 1.00 0.00 C ATOM 112 C ALA A 9 7.451 -11.347 -1.731 1.00 0.00 C ATOM 113 O ALA A 9 7.037 -12.115 -0.866 1.00 0.00 O ATOM 114 CB ALA A 9 7.847 -12.045 -4.103 1.00 0.00 C ATOM 0 H ALA A 9 7.318 -9.521 -4.005 1.00 0.00 H new ATOM 0 HA ALA A 9 5.956 -11.971 -3.115 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.088 -13.045 -3.743 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.393 -12.114 -5.092 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.759 -11.451 -4.164 1.00 0.00 H new ATOM 120 N ALA A 10 8.392 -10.440 -1.495 1.00 0.00 N ATOM 121 CA ALA A 10 9.018 -10.311 -0.182 1.00 0.00 C ATOM 122 C ALA A 10 8.041 -9.720 0.832 1.00 0.00 C ATOM 123 O ALA A 10 8.109 -10.011 2.026 1.00 0.00 O ATOM 124 CB ALA A 10 10.266 -9.445 -0.275 1.00 0.00 C ATOM 0 H ALA A 10 8.739 -9.783 -2.194 1.00 0.00 H new ATOM 0 HA ALA A 10 9.303 -11.307 0.158 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.722 -9.357 0.711 1.00 0.00 H new ATOM 0 HB2 ALA A 10 10.976 -9.903 -0.964 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.995 -8.454 -0.639 1.00 0.00 H new ATOM 130 N ALA A 11 7.132 -8.893 0.342 1.00 0.00 N ATOM 131 CA ALA A 11 6.135 -8.254 1.185 1.00 0.00 C ATOM 132 C ALA A 11 4.770 -8.899 0.976 1.00 0.00 C ATOM 133 O ALA A 11 3.760 -8.356 1.411 1.00 0.00 O ATOM 134 CB ALA A 11 6.074 -6.761 0.891 1.00 0.00 C ATOM 0 H ALA A 11 7.064 -8.647 -0.646 1.00 0.00 H new ATOM 0 HA ALA A 11 6.421 -8.389 2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.323 -6.295 1.529 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.047 -6.311 1.088 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.808 -6.607 -0.155 1.00 0.00 H new ATOM 140 N LYS A 12 4.785 -10.057 0.299 1.00 0.00 N ATOM 141 CA LYS A 12 3.583 -10.787 -0.144 1.00 0.00 C ATOM 142 C LYS A 12 2.322 -10.474 0.665 1.00 0.00 C ATOM 143 O LYS A 12 1.481 -9.706 0.217 1.00 0.00 O ATOM 144 CB LYS A 12 3.854 -12.291 -0.116 1.00 0.00 C ATOM 145 CG LYS A 12 3.097 -13.070 -1.177 1.00 0.00 C ATOM 146 CD LYS A 12 1.860 -13.740 -0.599 1.00 0.00 C ATOM 147 CE LYS A 12 2.171 -15.129 -0.071 1.00 0.00 C ATOM 148 NZ LYS A 12 1.058 -16.081 -0.325 1.00 0.00 N ATOM 0 H LYS A 12 5.653 -10.525 0.037 1.00 0.00 H new ATOM 0 HA LYS A 12 3.381 -10.446 -1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.923 -12.461 -0.247 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.588 -12.680 0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.805 -12.398 -1.984 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.752 -13.825 -1.612 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.456 -13.126 0.206 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.089 -13.806 -1.367 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.081 -15.501 -0.542 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.365 -15.075 1.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.310 -17.018 0.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.195 -15.740 0.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.889 -16.153 -1.349 1.00 0.00 H new ATOM 162 N THR A 13 2.211 -11.051 1.859 1.00 0.00 N ATOM 163 CA THR A 13 1.004 -10.956 2.673 1.00 0.00 C ATOM 164 C THR A 13 0.665 -9.516 3.046 1.00 0.00 C ATOM 165 O THR A 13 -0.504 -9.119 3.029 1.00 0.00 O ATOM 166 CB THR A 13 1.175 -11.763 3.967 1.00 0.00 C ATOM 167 OG1 THR A 13 2.440 -12.445 3.948 1.00 0.00 O ATOM 168 CG2 THR A 13 0.048 -12.766 4.128 1.00 0.00 C ATOM 0 H THR A 13 2.957 -11.598 2.289 1.00 0.00 H new ATOM 0 HA THR A 13 0.189 -11.357 2.071 1.00 0.00 H new ATOM 0 HB THR A 13 1.146 -11.076 4.813 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.547 -12.958 4.776 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.189 -13.327 5.052 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.905 -12.239 4.166 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.049 -13.454 3.282 1.00 0.00 H new ATOM 176 N ALA A 14 1.689 -8.743 3.373 1.00 0.00 N ATOM 177 CA ALA A 14 1.500 -7.362 3.791 1.00 0.00 C ATOM 178 C ALA A 14 0.962 -6.531 2.636 1.00 0.00 C ATOM 179 O ALA A 14 -0.079 -5.888 2.750 1.00 0.00 O ATOM 180 CB ALA A 14 2.808 -6.776 4.302 1.00 0.00 C ATOM 0 H ALA A 14 2.662 -9.049 3.357 1.00 0.00 H new ATOM 0 HA ALA A 14 0.773 -7.342 4.603 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.648 -5.743 4.610 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.160 -7.358 5.154 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.555 -6.806 3.509 1.00 0.00 H new ATOM 186 N ALA A 15 1.660 -6.586 1.509 1.00 0.00 N ATOM 187 CA ALA A 15 1.264 -5.840 0.324 1.00 0.00 C ATOM 188 C ALA A 15 -0.039 -6.384 -0.240 1.00 0.00 C ATOM 189 O ALA A 15 -0.815 -5.651 -0.845 1.00 0.00 O ATOM 190 CB ALA A 15 2.368 -5.892 -0.724 1.00 0.00 C ATOM 0 H ALA A 15 2.507 -7.142 1.392 1.00 0.00 H new ATOM 0 HA ALA A 15 1.103 -4.799 0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.059 -5.330 -1.606 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.279 -5.454 -0.315 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.557 -6.929 -1.002 1.00 0.00 H new ATOM 196 N ASP A 16 -0.274 -7.671 -0.023 1.00 0.00 N ATOM 197 CA ASP A 16 -1.499 -8.326 -0.468 1.00 0.00 C ATOM 198 C ASP A 16 -2.701 -7.762 0.273 1.00 0.00 C ATOM 199 O ASP A 16 -3.706 -7.384 -0.335 1.00 0.00 O ATOM 200 CB ASP A 16 -1.414 -9.839 -0.229 1.00 0.00 C ATOM 201 CG ASP A 16 -1.987 -10.647 -1.376 1.00 0.00 C ATOM 202 OD1 ASP A 16 -1.550 -10.451 -2.529 1.00 0.00 O ATOM 203 OD2 ASP A 16 -2.869 -11.494 -1.127 1.00 0.00 O ATOM 0 H ASP A 16 0.375 -8.289 0.464 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.617 -8.139 -1.535 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.372 -10.120 -0.077 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.948 -10.088 0.688 1.00 0.00 H new ATOM 208 N ALA A 17 -2.580 -7.700 1.591 1.00 0.00 N ATOM 209 CA ALA A 17 -3.640 -7.186 2.443 1.00 0.00 C ATOM 210 C ALA A 17 -3.829 -5.690 2.237 1.00 0.00 C ATOM 211 O ALA A 17 -4.951 -5.211 2.064 1.00 0.00 O ATOM 212 CB ALA A 17 -3.326 -7.479 3.901 1.00 0.00 C ATOM 0 H ALA A 17 -1.748 -8.003 2.097 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.569 -7.686 2.171 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.126 -7.090 4.531 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.242 -8.556 4.046 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.385 -7.001 4.174 1.00 0.00 H new ATOM 218 N LEU A 18 -2.723 -4.958 2.234 1.00 0.00 N ATOM 219 CA LEU A 18 -2.767 -3.507 2.130 1.00 0.00 C ATOM 220 C LEU A 18 -3.251 -3.053 0.762 1.00 0.00 C ATOM 221 O LEU A 18 -3.843 -1.981 0.644 1.00 0.00 O ATOM 222 CB LEU A 18 -1.396 -2.907 2.426 1.00 0.00 C ATOM 223 CG LEU A 18 -0.914 -3.101 3.860 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.591 -2.932 3.938 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.615 -2.133 4.800 1.00 0.00 C ATOM 0 H LEU A 18 -1.783 -5.347 2.303 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.481 -3.150 2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.666 -3.350 1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.426 -1.839 2.208 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.163 -4.115 4.173 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.920 -3.073 4.967 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.074 -3.671 3.298 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.862 -1.930 3.605 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.256 -2.289 5.817 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.402 -1.109 4.493 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.691 -2.306 4.764 1.00 0.00 H new ATOM 237 N ALA A 19 -2.991 -3.851 -0.271 1.00 0.00 N ATOM 238 CA ALA A 19 -3.509 -3.555 -1.602 1.00 0.00 C ATOM 239 C ALA A 19 -5.028 -3.474 -1.565 1.00 0.00 C ATOM 240 O ALA A 19 -5.632 -2.551 -2.113 1.00 0.00 O ATOM 241 CB ALA A 19 -3.060 -4.609 -2.603 1.00 0.00 C ATOM 0 H ALA A 19 -2.429 -4.700 -0.212 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.111 -2.592 -1.921 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.458 -4.368 -3.589 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.971 -4.629 -2.646 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.429 -5.586 -2.292 1.00 0.00 H new ATOM 247 N ALA A 20 -5.638 -4.442 -0.892 1.00 0.00 N ATOM 248 CA ALA A 20 -7.080 -4.466 -0.734 1.00 0.00 C ATOM 249 C ALA A 20 -7.533 -3.379 0.233 1.00 0.00 C ATOM 250 O ALA A 20 -8.534 -2.706 -0.005 1.00 0.00 O ATOM 251 CB ALA A 20 -7.540 -5.835 -0.256 1.00 0.00 C ATOM 0 H ALA A 20 -5.152 -5.221 -0.447 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.536 -4.270 -1.705 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.624 -5.835 -0.143 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.251 -6.591 -0.986 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.075 -6.061 0.704 1.00 0.00 H new ATOM 257 N ALA A 21 -6.777 -3.204 1.314 1.00 0.00 N ATOM 258 CA ALA A 21 -7.109 -2.229 2.348 1.00 0.00 C ATOM 259 C ALA A 21 -7.125 -0.805 1.800 1.00 0.00 C ATOM 260 O ALA A 21 -8.069 -0.053 2.042 1.00 0.00 O ATOM 261 CB ALA A 21 -6.131 -2.332 3.505 1.00 0.00 C ATOM 0 H ALA A 21 -5.923 -3.730 1.497 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.113 -2.459 2.704 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.392 -1.599 4.268 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.178 -3.333 3.933 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.120 -2.138 3.146 1.00 0.00 H new ATOM 267 N LYS A 22 -6.088 -0.437 1.059 1.00 0.00 N ATOM 268 CA LYS A 22 -5.992 0.902 0.506 1.00 0.00 C ATOM 269 C LYS A 22 -7.017 1.097 -0.603 1.00 0.00 C ATOM 270 O LYS A 22 -7.619 2.165 -0.724 1.00 0.00 O ATOM 271 CB LYS A 22 -4.581 1.151 -0.021 1.00 0.00 C ATOM 272 CG LYS A 22 -3.729 1.980 0.921 1.00 0.00 C ATOM 273 CD LYS A 22 -3.127 1.128 2.026 1.00 0.00 C ATOM 274 CE LYS A 22 -2.376 1.977 3.044 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.230 3.054 3.616 1.00 0.00 N ATOM 0 H LYS A 22 -5.304 -1.048 0.829 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.203 1.622 1.296 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.091 0.193 -0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.644 1.657 -0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.931 2.465 0.359 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.336 2.771 1.361 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.918 0.571 2.529 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.448 0.395 1.591 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.011 1.339 3.849 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.502 2.422 2.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.786 3.427 4.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.334 3.820 2.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.167 2.667 3.848 1.00 0.00 H new ATOM 289 N LYS A 23 -7.225 0.053 -1.395 1.00 0.00 N ATOM 290 CA LYS A 23 -8.199 0.093 -2.477 1.00 0.00 C ATOM 291 C LYS A 23 -9.599 0.294 -1.922 1.00 0.00 C ATOM 292 O LYS A 23 -10.332 1.165 -2.373 1.00 0.00 O ATOM 293 CB LYS A 23 -8.152 -1.203 -3.290 1.00 0.00 C ATOM 294 CG LYS A 23 -8.947 -1.139 -4.583 1.00 0.00 C ATOM 295 CD LYS A 23 -9.902 -2.316 -4.707 1.00 0.00 C ATOM 296 CE LYS A 23 -11.313 -1.943 -4.285 1.00 0.00 C ATOM 297 NZ LYS A 23 -12.211 -1.747 -5.454 1.00 0.00 N ATOM 0 H LYS A 23 -6.730 -0.835 -1.307 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.948 0.930 -3.128 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.114 -1.438 -3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.534 -2.020 -2.678 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.510 -0.206 -4.620 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.263 -1.132 -5.432 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.912 -2.669 -5.738 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.544 -3.141 -4.091 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.718 -2.726 -3.644 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.284 -1.029 -3.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.171 -1.527 -5.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.858 -0.960 -6.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.233 -2.616 -6.024 1.00 0.00 H new ATOM 311 N THR A 24 -9.950 -0.516 -0.937 1.00 0.00 N ATOM 312 CA THR A 24 -11.264 -0.486 -0.339 1.00 0.00 C ATOM 313 C THR A 24 -11.543 0.865 0.328 1.00 0.00 C ATOM 314 O THR A 24 -12.624 1.425 0.167 1.00 0.00 O ATOM 315 CB THR A 24 -11.388 -1.640 0.672 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.829 -2.825 0.002 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.337 -1.306 1.802 1.00 0.00 C ATOM 0 H THR A 24 -9.326 -1.213 -0.532 1.00 0.00 H new ATOM 0 HA THR A 24 -12.011 -0.614 -1.122 1.00 0.00 H new ATOM 0 HB THR A 24 -10.403 -1.804 1.108 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.905 -3.557 0.649 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.393 -2.149 2.491 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.974 -0.426 2.334 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.328 -1.102 1.397 1.00 0.00 H new ATOM 325 N ALA A 25 -10.560 1.389 1.055 1.00 0.00 N ATOM 326 CA ALA A 25 -10.699 2.685 1.713 1.00 0.00 C ATOM 327 C ALA A 25 -11.020 3.778 0.698 1.00 0.00 C ATOM 328 O ALA A 25 -11.942 4.575 0.893 1.00 0.00 O ATOM 329 CB ALA A 25 -9.430 3.026 2.476 1.00 0.00 C ATOM 0 H ALA A 25 -9.658 0.936 1.203 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.527 2.624 2.419 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.547 3.995 2.962 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.243 2.262 3.230 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.589 3.066 1.784 1.00 0.00 H new ATOM 335 N ALA A 26 -10.256 3.802 -0.387 1.00 0.00 N ATOM 336 CA ALA A 26 -10.485 4.756 -1.465 1.00 0.00 C ATOM 337 C ALA A 26 -11.811 4.478 -2.165 1.00 0.00 C ATOM 338 O ALA A 26 -12.569 5.397 -2.471 1.00 0.00 O ATOM 339 CB ALA A 26 -9.342 4.709 -2.466 1.00 0.00 C ATOM 0 H ALA A 26 -9.471 3.170 -0.544 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.530 5.754 -1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.528 5.427 -3.265 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.408 4.959 -1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.270 3.707 -2.889 1.00 0.00 H new ATOM 345 N ASP A 27 -12.081 3.203 -2.397 1.00 0.00 N ATOM 346 CA ASP A 27 -13.284 2.765 -3.100 1.00 0.00 C ATOM 347 C ASP A 27 -14.545 3.129 -2.331 1.00 0.00 C ATOM 348 O ASP A 27 -15.520 3.602 -2.910 1.00 0.00 O ATOM 349 CB ASP A 27 -13.231 1.256 -3.318 1.00 0.00 C ATOM 350 CG ASP A 27 -13.958 0.824 -4.568 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.101 1.644 -5.497 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.362 -0.356 -4.640 1.00 0.00 O ATOM 0 H ASP A 27 -11.473 2.438 -2.104 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.318 3.278 -4.061 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.190 0.938 -3.379 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.668 0.753 -2.456 1.00 0.00 H new ATOM 357 N ALA A 28 -14.515 2.908 -1.025 1.00 0.00 N ATOM 358 CA ALA A 28 -15.649 3.217 -0.163 1.00 0.00 C ATOM 359 C ALA A 28 -15.989 4.704 -0.212 1.00 0.00 C ATOM 360 O ALA A 28 -17.159 5.088 -0.170 1.00 0.00 O ATOM 361 CB ALA A 28 -15.356 2.786 1.268 1.00 0.00 C ATOM 0 H ALA A 28 -13.712 2.513 -0.535 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.513 2.663 -0.529 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.211 3.022 1.901 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.171 1.712 1.294 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.476 3.315 1.634 1.00 0.00 H new ATOM 367 N ALA A 29 -14.959 5.534 -0.312 1.00 0.00 N ATOM 368 CA ALA A 29 -15.142 6.977 -0.391 1.00 0.00 C ATOM 369 C ALA A 29 -15.510 7.402 -1.811 1.00 0.00 C ATOM 370 O ALA A 29 -16.140 8.438 -2.019 1.00 0.00 O ATOM 371 CB ALA A 29 -13.882 7.692 0.069 1.00 0.00 C ATOM 0 H ALA A 29 -13.985 5.231 -0.340 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.964 7.256 0.269 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -14.031 8.770 0.005 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.663 7.416 1.101 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.046 7.403 -0.569 1.00 0.00 H new ATOM 377 N ALA A 30 -15.117 6.588 -2.783 1.00 0.00 N ATOM 378 CA ALA A 30 -15.391 6.874 -4.185 1.00 0.00 C ATOM 379 C ALA A 30 -16.837 6.539 -4.528 1.00 0.00 C ATOM 380 O ALA A 30 -17.451 7.183 -5.378 1.00 0.00 O ATOM 381 CB ALA A 30 -14.438 6.102 -5.086 1.00 0.00 C ATOM 0 H ALA A 30 -14.605 5.720 -2.624 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.235 7.940 -4.352 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -14.659 6.329 -6.129 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.411 6.390 -4.861 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -14.560 5.033 -4.914 1.00 0.00 H new ATOM 387 N ALA A 31 -17.377 5.523 -3.862 1.00 0.00 N ATOM 388 CA ALA A 31 -18.762 5.122 -4.073 1.00 0.00 C ATOM 389 C ALA A 31 -19.708 6.012 -3.282 1.00 0.00 C ATOM 390 O ALA A 31 -20.929 5.896 -3.382 1.00 0.00 O ATOM 391 CB ALA A 31 -18.963 3.661 -3.698 1.00 0.00 C ATOM 0 H ALA A 31 -16.876 4.963 -3.172 1.00 0.00 H new ATOM 0 HA ALA A 31 -18.990 5.238 -5.133 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.004 3.383 -3.863 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.318 3.035 -4.314 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.711 3.517 -2.647 1.00 0.00 H new ATOM 397 N ALA A 32 -19.127 6.900 -2.502 1.00 0.00 N ATOM 398 CA ALA A 32 -19.890 7.843 -1.709 1.00 0.00 C ATOM 399 C ALA A 32 -19.916 9.202 -2.394 1.00 0.00 C ATOM 400 O ALA A 32 -18.923 9.932 -2.397 1.00 0.00 O ATOM 401 CB ALA A 32 -19.308 7.948 -0.308 1.00 0.00 C ATOM 0 H ALA A 32 -18.116 6.989 -2.400 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.916 7.485 -1.622 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -19.891 8.660 0.276 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -19.340 6.971 0.174 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -18.274 8.289 -0.368 1.00 0.00 H new ATOM 407 N ALA A 33 -21.046 9.526 -2.996 1.00 0.00 N ATOM 408 CA ALA A 33 -21.202 10.792 -3.696 1.00 0.00 C ATOM 409 C ALA A 33 -21.961 11.793 -2.835 1.00 0.00 C ATOM 410 O ALA A 33 -21.783 13.007 -2.962 1.00 0.00 O ATOM 411 CB ALA A 33 -21.917 10.577 -5.020 1.00 0.00 C ATOM 0 H ALA A 33 -21.873 8.929 -3.015 1.00 0.00 H new ATOM 0 HA ALA A 33 -20.211 11.199 -3.898 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -22.027 11.532 -5.533 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -21.335 9.896 -5.641 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -22.902 10.148 -4.836 1.00 0.00 H new ATOM 417 N ALA A 34 -22.810 11.274 -1.960 1.00 0.00 N ATOM 418 CA ALA A 34 -23.606 12.111 -1.078 1.00 0.00 C ATOM 419 C ALA A 34 -23.578 11.571 0.344 1.00 0.00 C ATOM 420 O ALA A 34 -24.476 11.837 1.145 1.00 0.00 O ATOM 421 CB ALA A 34 -25.035 12.210 -1.590 1.00 0.00 C ATOM 0 H ALA A 34 -22.965 10.273 -1.843 1.00 0.00 H new ATOM 0 HA ALA A 34 -23.174 13.112 -1.068 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -25.619 12.840 -0.919 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -25.034 12.646 -2.589 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -25.477 11.214 -1.629 1.00 0.00 H new ATOM 427 N ALA A 35 -22.538 10.816 0.654 1.00 0.00 N ATOM 428 CA ALA A 35 -22.382 10.239 1.976 1.00 0.00 C ATOM 429 C ALA A 35 -21.063 10.683 2.587 1.00 0.00 C ATOM 430 O ALA A 35 -21.022 10.942 3.808 1.00 0.00 O ATOM 431 CB ALA A 35 -22.458 8.724 1.905 1.00 0.00 C ATOM 432 OXT ALA A 35 -20.071 10.790 1.840 1.00 0.00 O ATOM 0 H ALA A 35 -21.786 10.588 0.004 1.00 0.00 H new ATOM 0 HA ALA A 35 -23.194 10.591 2.612 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -22.339 8.306 2.905 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -23.425 8.427 1.500 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -21.664 8.350 1.259 1.00 0.00 H new TER 438 ALA A 35