USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=4 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+ 180:sc= 0.957 (180deg=0.957) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0582 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.202 K(o=0.2,f=-2.6!) USER MOD Single : A 12 LYS NZ :NH3+ -151:sc= 0.672 (180deg=-0.903!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0916 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 83:sc= 0.134 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.132 -23.218 -12.977 1.00 0.00 N ATOM 2 CA GLY A 1 13.295 -22.880 -12.124 1.00 0.00 C ATOM 3 C GLY A 1 12.879 -22.133 -10.877 1.00 0.00 C ATOM 4 O GLY A 1 11.828 -22.417 -10.302 1.00 0.00 O ATOM 0 H1 GLY A 1 12.458 -23.729 -13.822 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.472 -23.818 -12.442 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.648 -22.344 -13.267 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.817 -23.794 -11.843 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.999 -22.273 -12.693 1.00 0.00 H new ATOM 10 N SER A 2 13.686 -21.165 -10.474 1.00 0.00 N ATOM 11 CA SER A 2 13.412 -20.378 -9.282 1.00 0.00 C ATOM 12 C SER A 2 12.374 -19.292 -9.577 1.00 0.00 C ATOM 13 O SER A 2 12.704 -18.109 -9.695 1.00 0.00 O ATOM 14 CB SER A 2 14.714 -19.760 -8.765 1.00 0.00 C ATOM 15 OG SER A 2 15.841 -20.448 -9.289 1.00 0.00 O ATOM 0 H SER A 2 14.544 -20.904 -10.960 1.00 0.00 H new ATOM 0 HA SER A 2 13.000 -21.031 -8.512 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.760 -18.708 -9.048 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.733 -19.798 -7.676 1.00 0.00 H new ATOM 0 HG SER A 2 16.663 -20.037 -8.948 1.00 0.00 H new ATOM 21 N MET A 3 11.123 -19.712 -9.720 1.00 0.00 N ATOM 22 CA MET A 3 10.024 -18.799 -10.008 1.00 0.00 C ATOM 23 C MET A 3 8.723 -19.347 -9.440 1.00 0.00 C ATOM 24 O MET A 3 7.663 -19.242 -10.054 1.00 0.00 O ATOM 25 CB MET A 3 9.883 -18.578 -11.515 1.00 0.00 C ATOM 26 CG MET A 3 9.841 -19.864 -12.325 1.00 0.00 C ATOM 27 SD MET A 3 11.298 -20.076 -13.366 1.00 0.00 S ATOM 28 CE MET A 3 10.667 -19.517 -14.946 1.00 0.00 C ATOM 0 H MET A 3 10.843 -20.689 -9.640 1.00 0.00 H new ATOM 0 HA MET A 3 10.244 -17.841 -9.537 1.00 0.00 H new ATOM 0 HB2 MET A 3 8.972 -18.010 -11.705 1.00 0.00 H new ATOM 0 HB3 MET A 3 10.717 -17.968 -11.863 1.00 0.00 H new ATOM 0 HG2 MET A 3 9.757 -20.713 -11.647 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.949 -19.866 -12.951 1.00 0.00 H new ATOM 0 HE1 MET A 3 11.453 -19.588 -15.697 1.00 0.00 H new ATOM 0 HE2 MET A 3 9.824 -20.141 -15.243 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.339 -18.481 -14.861 1.00 0.00 H new ATOM 38 N ASN A 4 8.826 -19.930 -8.262 1.00 0.00 N ATOM 39 CA ASN A 4 7.698 -20.572 -7.608 1.00 0.00 C ATOM 40 C ASN A 4 6.650 -19.548 -7.196 1.00 0.00 C ATOM 41 O ASN A 4 6.951 -18.583 -6.491 1.00 0.00 O ATOM 42 CB ASN A 4 8.170 -21.346 -6.376 1.00 0.00 C ATOM 43 CG ASN A 4 9.381 -22.220 -6.646 1.00 0.00 C ATOM 44 OD1 ASN A 4 10.481 -21.718 -6.894 1.00 0.00 O ATOM 45 ND2 ASN A 4 9.193 -23.529 -6.583 1.00 0.00 N ATOM 0 H ASN A 4 9.695 -19.973 -7.729 1.00 0.00 H new ATOM 0 HA ASN A 4 7.248 -21.264 -8.320 1.00 0.00 H new ATOM 0 HB2 ASN A 4 8.410 -20.640 -5.581 1.00 0.00 H new ATOM 0 HB3 ASN A 4 7.354 -21.970 -6.012 1.00 0.00 H new ATOM 0 HD21 ASN A 4 9.975 -24.165 -6.742 1.00 0.00 H new ATOM 0 HD22 ASN A 4 8.267 -23.902 -6.375 1.00 0.00 H new ATOM 52 N ALA A 5 5.420 -19.773 -7.635 1.00 0.00 N ATOM 53 CA ALA A 5 4.313 -18.872 -7.339 1.00 0.00 C ATOM 54 C ALA A 5 4.000 -18.807 -5.834 1.00 0.00 C ATOM 55 O ALA A 5 3.937 -17.715 -5.272 1.00 0.00 O ATOM 56 CB ALA A 5 3.072 -19.265 -8.136 1.00 0.00 C ATOM 0 H ALA A 5 5.161 -20.580 -8.203 1.00 0.00 H new ATOM 0 HA ALA A 5 4.622 -17.872 -7.643 1.00 0.00 H new ATOM 0 HB1 ALA A 5 2.257 -18.581 -7.901 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.293 -19.214 -9.202 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.779 -20.282 -7.875 1.00 0.00 H new ATOM 62 N PRO A 6 3.811 -19.958 -5.142 1.00 0.00 N ATOM 63 CA PRO A 6 3.489 -19.956 -3.711 1.00 0.00 C ATOM 64 C PRO A 6 4.646 -19.436 -2.866 1.00 0.00 C ATOM 65 O PRO A 6 4.455 -18.988 -1.734 1.00 0.00 O ATOM 66 CB PRO A 6 3.202 -21.428 -3.400 1.00 0.00 C ATOM 67 CG PRO A 6 3.911 -22.193 -4.454 1.00 0.00 C ATOM 68 CD PRO A 6 3.886 -21.331 -5.679 1.00 0.00 C ATOM 0 HA PRO A 6 2.651 -19.298 -3.480 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.562 -21.698 -2.407 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.132 -21.633 -3.417 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.935 -22.414 -4.153 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.420 -23.148 -4.639 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.779 -21.474 -6.287 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.029 -21.560 -6.312 1.00 0.00 H new ATOM 76 N ALA A 7 5.846 -19.490 -3.430 1.00 0.00 N ATOM 77 CA ALA A 7 7.027 -18.969 -2.755 1.00 0.00 C ATOM 78 C ALA A 7 7.088 -17.458 -2.889 1.00 0.00 C ATOM 79 O ALA A 7 7.504 -16.749 -1.973 1.00 0.00 O ATOM 80 CB ALA A 7 8.293 -19.609 -3.303 1.00 0.00 C ATOM 0 H ALA A 7 6.027 -19.889 -4.351 1.00 0.00 H new ATOM 0 HA ALA A 7 6.955 -19.221 -1.697 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.160 -19.203 -2.783 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.251 -20.688 -3.151 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.377 -19.396 -4.369 1.00 0.00 H new ATOM 86 N ARG A 8 6.657 -16.975 -4.038 1.00 0.00 N ATOM 87 CA ARG A 8 6.601 -15.545 -4.302 1.00 0.00 C ATOM 88 C ARG A 8 5.447 -14.906 -3.538 1.00 0.00 C ATOM 89 O ARG A 8 5.518 -13.741 -3.144 1.00 0.00 O ATOM 90 CB ARG A 8 6.453 -15.288 -5.802 1.00 0.00 C ATOM 91 CG ARG A 8 7.747 -14.838 -6.453 1.00 0.00 C ATOM 92 CD ARG A 8 8.085 -15.670 -7.681 1.00 0.00 C ATOM 93 NE ARG A 8 9.520 -15.652 -7.963 1.00 0.00 N ATOM 94 CZ ARG A 8 10.048 -15.417 -9.162 1.00 0.00 C ATOM 95 NH1 ARG A 8 9.268 -15.301 -10.234 1.00 0.00 N ATOM 96 NH2 ARG A 8 11.366 -15.331 -9.290 1.00 0.00 N ATOM 0 H ARG A 8 6.337 -17.556 -4.813 1.00 0.00 H new ATOM 0 HA ARG A 8 7.533 -15.093 -3.961 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.104 -16.199 -6.289 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.688 -14.528 -5.962 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.665 -13.789 -6.737 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.560 -14.910 -5.731 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.756 -16.698 -7.527 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.539 -15.287 -8.543 1.00 0.00 H new ATOM 0 HE ARG A 8 10.159 -15.832 -7.189 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.256 -15.392 -10.141 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.682 -15.121 -11.149 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.966 -15.445 -8.473 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.779 -15.151 -10.205 1.00 0.00 H new ATOM 110 N ALA A 9 4.395 -15.688 -3.310 1.00 0.00 N ATOM 111 CA ALA A 9 3.231 -15.226 -2.559 1.00 0.00 C ATOM 112 C ALA A 9 3.607 -14.882 -1.120 1.00 0.00 C ATOM 113 O ALA A 9 2.924 -14.097 -0.458 1.00 0.00 O ATOM 114 CB ALA A 9 2.133 -16.280 -2.586 1.00 0.00 C ATOM 0 H ALA A 9 4.325 -16.652 -3.637 1.00 0.00 H new ATOM 0 HA ALA A 9 2.858 -14.319 -3.034 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.271 -15.922 -2.022 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.838 -16.471 -3.618 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.503 -17.202 -2.137 1.00 0.00 H new ATOM 120 N ALA A 10 4.714 -15.451 -0.654 1.00 0.00 N ATOM 121 CA ALA A 10 5.190 -15.208 0.702 1.00 0.00 C ATOM 122 C ALA A 10 5.614 -13.751 0.886 1.00 0.00 C ATOM 123 O ALA A 10 5.643 -13.242 2.005 1.00 0.00 O ATOM 124 CB ALA A 10 6.346 -16.140 1.030 1.00 0.00 C ATOM 0 H ALA A 10 5.299 -16.085 -1.198 1.00 0.00 H new ATOM 0 HA ALA A 10 4.368 -15.409 1.389 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.692 -15.948 2.046 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.013 -17.175 0.950 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.163 -15.967 0.330 1.00 0.00 H new ATOM 130 N ALA A 11 5.938 -13.086 -0.216 1.00 0.00 N ATOM 131 CA ALA A 11 6.344 -11.687 -0.171 1.00 0.00 C ATOM 132 C ALA A 11 5.210 -10.778 -0.641 1.00 0.00 C ATOM 133 O ALA A 11 5.384 -9.569 -0.793 1.00 0.00 O ATOM 134 CB ALA A 11 7.586 -11.473 -1.019 1.00 0.00 C ATOM 0 H ALA A 11 5.928 -13.493 -1.151 1.00 0.00 H new ATOM 0 HA ALA A 11 6.578 -11.429 0.862 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.879 -10.424 -0.977 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.398 -12.092 -0.638 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.373 -11.749 -2.052 1.00 0.00 H new ATOM 140 N LYS A 12 4.051 -11.376 -0.861 1.00 0.00 N ATOM 141 CA LYS A 12 2.881 -10.645 -1.327 1.00 0.00 C ATOM 142 C LYS A 12 1.938 -10.339 -0.168 1.00 0.00 C ATOM 143 O LYS A 12 1.451 -9.221 -0.042 1.00 0.00 O ATOM 144 CB LYS A 12 2.151 -11.461 -2.399 1.00 0.00 C ATOM 145 CG LYS A 12 1.058 -10.687 -3.113 1.00 0.00 C ATOM 146 CD LYS A 12 -0.115 -11.585 -3.465 1.00 0.00 C ATOM 147 CE LYS A 12 -0.727 -11.219 -4.810 1.00 0.00 C ATOM 148 NZ LYS A 12 -2.091 -10.632 -4.674 1.00 0.00 N ATOM 0 H LYS A 12 3.893 -12.374 -0.723 1.00 0.00 H new ATOM 0 HA LYS A 12 3.211 -9.700 -1.758 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.876 -11.811 -3.134 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.715 -12.346 -1.936 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.715 -9.869 -2.479 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.461 -10.239 -4.021 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.217 -12.623 -3.488 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.876 -11.510 -2.688 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.078 -10.507 -5.320 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.779 -12.109 -5.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.648 -10.846 -5.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.562 -11.039 -3.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.015 -9.601 -4.560 1.00 0.00 H new ATOM 162 N THR A 13 1.715 -11.347 0.672 1.00 0.00 N ATOM 163 CA THR A 13 0.754 -11.300 1.783 1.00 0.00 C ATOM 164 C THR A 13 0.639 -9.935 2.478 1.00 0.00 C ATOM 165 O THR A 13 -0.442 -9.340 2.508 1.00 0.00 O ATOM 166 CB THR A 13 1.121 -12.365 2.829 1.00 0.00 C ATOM 167 OG1 THR A 13 2.369 -12.983 2.471 1.00 0.00 O ATOM 168 CG2 THR A 13 0.032 -13.420 2.919 1.00 0.00 C ATOM 0 H THR A 13 2.204 -12.239 0.602 1.00 0.00 H new ATOM 0 HA THR A 13 -0.220 -11.495 1.334 1.00 0.00 H new ATOM 0 HB THR A 13 1.219 -11.883 3.802 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.602 -13.660 3.140 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.309 -14.166 3.664 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.908 -12.949 3.208 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.088 -13.903 1.949 1.00 0.00 H new ATOM 176 N ALA A 14 1.743 -9.430 3.018 1.00 0.00 N ATOM 177 CA ALA A 14 1.708 -8.207 3.820 1.00 0.00 C ATOM 178 C ALA A 14 1.318 -6.997 2.976 1.00 0.00 C ATOM 179 O ALA A 14 0.470 -6.194 3.372 1.00 0.00 O ATOM 180 CB ALA A 14 3.052 -7.977 4.496 1.00 0.00 C ATOM 0 H ALA A 14 2.670 -9.844 2.917 1.00 0.00 H new ATOM 0 HA ALA A 14 0.946 -8.333 4.589 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.009 -7.063 5.089 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.281 -8.821 5.146 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.829 -7.882 3.738 1.00 0.00 H new ATOM 186 N ALA A 15 1.927 -6.883 1.806 1.00 0.00 N ATOM 187 CA ALA A 15 1.642 -5.778 0.903 1.00 0.00 C ATOM 188 C ALA A 15 0.253 -5.924 0.291 1.00 0.00 C ATOM 189 O ALA A 15 -0.376 -4.937 -0.101 1.00 0.00 O ATOM 190 CB ALA A 15 2.700 -5.700 -0.187 1.00 0.00 C ATOM 0 H ALA A 15 2.623 -7.543 1.459 1.00 0.00 H new ATOM 0 HA ALA A 15 1.664 -4.851 1.476 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.474 -4.869 -0.855 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.679 -5.545 0.267 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.707 -6.630 -0.755 1.00 0.00 H new ATOM 196 N ASP A 16 -0.232 -7.158 0.248 1.00 0.00 N ATOM 197 CA ASP A 16 -1.521 -7.466 -0.354 1.00 0.00 C ATOM 198 C ASP A 16 -2.649 -7.015 0.556 1.00 0.00 C ATOM 199 O ASP A 16 -3.672 -6.514 0.092 1.00 0.00 O ATOM 200 CB ASP A 16 -1.651 -8.965 -0.615 1.00 0.00 C ATOM 201 CG ASP A 16 -2.276 -9.260 -1.956 1.00 0.00 C ATOM 202 OD1 ASP A 16 -2.096 -8.457 -2.892 1.00 0.00 O ATOM 203 OD2 ASP A 16 -2.938 -10.310 -2.090 1.00 0.00 O ATOM 0 H ASP A 16 0.255 -7.970 0.628 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.586 -6.933 -1.303 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.665 -9.427 -0.567 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.254 -9.418 0.172 1.00 0.00 H new ATOM 208 N ALA A 17 -2.453 -7.202 1.857 1.00 0.00 N ATOM 209 CA ALA A 17 -3.415 -6.734 2.845 1.00 0.00 C ATOM 210 C ALA A 17 -3.619 -5.233 2.704 1.00 0.00 C ATOM 211 O ALA A 17 -4.745 -4.739 2.711 1.00 0.00 O ATOM 212 CB ALA A 17 -2.935 -7.076 4.248 1.00 0.00 C ATOM 0 H ALA A 17 -1.638 -7.673 2.250 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.369 -7.233 2.674 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.662 -6.721 4.978 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.825 -8.156 4.341 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.974 -6.596 4.431 1.00 0.00 H new ATOM 218 N LEU A 18 -2.515 -4.516 2.543 1.00 0.00 N ATOM 219 CA LEU A 18 -2.558 -3.073 2.365 1.00 0.00 C ATOM 220 C LEU A 18 -3.196 -2.714 1.030 1.00 0.00 C ATOM 221 O LEU A 18 -3.983 -1.775 0.947 1.00 0.00 O ATOM 222 CB LEU A 18 -1.150 -2.479 2.447 1.00 0.00 C ATOM 223 CG LEU A 18 -0.416 -2.719 3.767 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.961 -2.084 3.720 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.221 -2.167 4.938 1.00 0.00 C ATOM 0 H LEU A 18 -1.576 -4.913 2.532 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.165 -2.652 3.167 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.551 -2.894 1.636 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.216 -1.404 2.277 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.301 -3.793 3.911 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.475 -2.261 4.665 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.537 -2.524 2.906 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.861 -1.011 3.556 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.682 -2.348 5.868 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.367 -1.095 4.806 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.191 -2.663 4.979 1.00 0.00 H new ATOM 237 N ALA A 19 -2.857 -3.473 -0.007 1.00 0.00 N ATOM 238 CA ALA A 19 -3.392 -3.242 -1.344 1.00 0.00 C ATOM 239 C ALA A 19 -4.912 -3.355 -1.359 1.00 0.00 C ATOM 240 O ALA A 19 -5.602 -2.493 -1.909 1.00 0.00 O ATOM 241 CB ALA A 19 -2.780 -4.224 -2.333 1.00 0.00 C ATOM 0 H ALA A 19 -2.210 -4.259 0.054 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.128 -2.227 -1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.188 -4.041 -3.327 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.698 -4.092 -2.355 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.015 -5.243 -2.026 1.00 0.00 H new ATOM 247 N ALA A 20 -5.429 -4.413 -0.746 1.00 0.00 N ATOM 248 CA ALA A 20 -6.868 -4.636 -0.687 1.00 0.00 C ATOM 249 C ALA A 20 -7.543 -3.595 0.201 1.00 0.00 C ATOM 250 O ALA A 20 -8.604 -3.064 -0.139 1.00 0.00 O ATOM 251 CB ALA A 20 -7.166 -6.039 -0.182 1.00 0.00 C ATOM 0 H ALA A 20 -4.872 -5.131 -0.282 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.271 -4.535 -1.695 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.245 -6.190 -0.143 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.721 -6.771 -0.856 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.746 -6.163 0.816 1.00 0.00 H new ATOM 257 N ALA A 21 -6.919 -3.313 1.339 1.00 0.00 N ATOM 258 CA ALA A 21 -7.412 -2.295 2.257 1.00 0.00 C ATOM 259 C ALA A 21 -7.499 -0.937 1.567 1.00 0.00 C ATOM 260 O ALA A 21 -8.566 -0.334 1.518 1.00 0.00 O ATOM 261 CB ALA A 21 -6.524 -2.215 3.489 1.00 0.00 C ATOM 0 H ALA A 21 -6.066 -3.779 1.648 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.416 -2.578 2.573 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.907 -1.450 4.164 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.520 -3.179 3.998 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.508 -1.959 3.189 1.00 0.00 H new ATOM 267 N LYS A 22 -6.371 -0.460 1.047 1.00 0.00 N ATOM 268 CA LYS A 22 -6.329 0.806 0.311 1.00 0.00 C ATOM 269 C LYS A 22 -7.366 0.852 -0.811 1.00 0.00 C ATOM 270 O LYS A 22 -7.999 1.884 -1.034 1.00 0.00 O ATOM 271 CB LYS A 22 -4.931 1.034 -0.268 1.00 0.00 C ATOM 272 CG LYS A 22 -4.063 1.960 0.571 1.00 0.00 C ATOM 273 CD LYS A 22 -3.565 1.268 1.830 1.00 0.00 C ATOM 274 CE LYS A 22 -2.320 1.943 2.379 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.635 2.885 3.483 1.00 0.00 N ATOM 0 H LYS A 22 -5.469 -0.931 1.121 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.568 1.600 1.018 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.428 0.072 -0.369 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.027 1.450 -1.271 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.212 2.298 -0.021 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.634 2.847 0.844 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.349 1.278 2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.347 0.223 1.610 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.625 1.184 2.738 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.816 2.482 1.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.757 3.323 3.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.277 3.625 3.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.092 2.368 4.261 1.00 0.00 H new ATOM 289 N LYS A 23 -7.543 -0.267 -1.506 1.00 0.00 N ATOM 290 CA LYS A 23 -8.515 -0.348 -2.589 1.00 0.00 C ATOM 291 C LYS A 23 -9.918 -0.122 -2.047 1.00 0.00 C ATOM 292 O LYS A 23 -10.694 0.661 -2.591 1.00 0.00 O ATOM 293 CB LYS A 23 -8.438 -1.712 -3.279 1.00 0.00 C ATOM 294 CG LYS A 23 -9.138 -1.752 -4.628 1.00 0.00 C ATOM 295 CD LYS A 23 -8.166 -2.052 -5.756 1.00 0.00 C ATOM 296 CE LYS A 23 -7.884 -3.543 -5.872 1.00 0.00 C ATOM 297 NZ LYS A 23 -7.493 -3.929 -7.254 1.00 0.00 N ATOM 0 H LYS A 23 -7.026 -1.130 -1.338 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.284 0.427 -3.320 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.391 -1.983 -3.414 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.880 -2.465 -2.627 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.920 -2.511 -4.610 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.626 -0.795 -4.813 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.575 -1.684 -6.697 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.232 -1.517 -5.584 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.088 -3.816 -5.180 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.770 -4.104 -5.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.310 -4.952 -7.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.263 -3.692 -7.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.632 -3.413 -7.528 1.00 0.00 H new ATOM 311 N THR A 24 -10.217 -0.802 -0.951 1.00 0.00 N ATOM 312 CA THR A 24 -11.484 -0.681 -0.279 1.00 0.00 C ATOM 313 C THR A 24 -11.679 0.735 0.270 1.00 0.00 C ATOM 314 O THR A 24 -12.752 1.322 0.142 1.00 0.00 O ATOM 315 CB THR A 24 -11.535 -1.708 0.856 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.663 -3.031 0.315 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.671 -1.422 1.802 1.00 0.00 C ATOM 0 H THR A 24 -9.575 -1.457 -0.505 1.00 0.00 H new ATOM 0 HA THR A 24 -12.290 -0.872 -0.988 1.00 0.00 H new ATOM 0 HB THR A 24 -10.604 -1.637 1.419 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.778 -3.368 0.061 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.680 -2.169 2.596 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.541 -0.431 2.237 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.615 -1.459 1.259 1.00 0.00 H new ATOM 325 N ALA A 25 -10.625 1.274 0.874 1.00 0.00 N ATOM 326 CA ALA A 25 -10.649 2.629 1.418 1.00 0.00 C ATOM 327 C ALA A 25 -10.975 3.651 0.331 1.00 0.00 C ATOM 328 O ALA A 25 -11.851 4.501 0.505 1.00 0.00 O ATOM 329 CB ALA A 25 -9.316 2.957 2.072 1.00 0.00 C ATOM 0 H ALA A 25 -9.736 0.789 1.000 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.433 2.679 2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.347 3.970 2.473 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.124 2.252 2.881 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.520 2.885 1.331 1.00 0.00 H new ATOM 335 N ALA A 26 -10.278 3.549 -0.795 1.00 0.00 N ATOM 336 CA ALA A 26 -10.509 4.447 -1.921 1.00 0.00 C ATOM 337 C ALA A 26 -11.895 4.218 -2.513 1.00 0.00 C ATOM 338 O ALA A 26 -12.566 5.159 -2.938 1.00 0.00 O ATOM 339 CB ALA A 26 -9.438 4.251 -2.983 1.00 0.00 C ATOM 0 H ALA A 26 -9.548 2.854 -0.953 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.455 5.474 -1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.624 4.928 -3.817 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.458 4.463 -2.555 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.463 3.221 -3.339 1.00 0.00 H new ATOM 345 N ASP A 27 -12.309 2.959 -2.529 1.00 0.00 N ATOM 346 CA ASP A 27 -13.624 2.573 -3.032 1.00 0.00 C ATOM 347 C ASP A 27 -14.733 3.213 -2.207 1.00 0.00 C ATOM 348 O ASP A 27 -15.635 3.848 -2.749 1.00 0.00 O ATOM 349 CB ASP A 27 -13.779 1.055 -2.996 1.00 0.00 C ATOM 350 CG ASP A 27 -14.839 0.559 -3.955 1.00 0.00 C ATOM 351 OD1 ASP A 27 -16.041 0.722 -3.658 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.475 -0.001 -5.012 1.00 0.00 O ATOM 0 H ASP A 27 -11.746 2.177 -2.195 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.704 2.924 -4.061 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.825 0.589 -3.242 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.035 0.743 -1.983 1.00 0.00 H new ATOM 357 N ALA A 28 -14.652 3.049 -0.892 1.00 0.00 N ATOM 358 CA ALA A 28 -15.654 3.588 0.020 1.00 0.00 C ATOM 359 C ALA A 28 -15.723 5.107 -0.085 1.00 0.00 C ATOM 360 O ALA A 28 -16.805 5.694 -0.066 1.00 0.00 O ATOM 361 CB ALA A 28 -15.344 3.172 1.452 1.00 0.00 C ATOM 0 H ALA A 28 -13.896 2.543 -0.430 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.625 3.182 -0.262 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.100 3.582 2.122 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.347 2.084 1.524 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.363 3.552 1.737 1.00 0.00 H new ATOM 367 N ALA A 29 -14.559 5.739 -0.199 1.00 0.00 N ATOM 368 CA ALA A 29 -14.483 7.183 -0.339 1.00 0.00 C ATOM 369 C ALA A 29 -15.140 7.643 -1.638 1.00 0.00 C ATOM 370 O ALA A 29 -15.783 8.692 -1.682 1.00 0.00 O ATOM 371 CB ALA A 29 -13.034 7.638 -0.290 1.00 0.00 C ATOM 0 H ALA A 29 -13.654 5.269 -0.197 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.025 7.635 0.492 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.989 8.722 -0.396 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.594 7.348 0.664 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.478 7.171 -1.103 1.00 0.00 H new ATOM 377 N ALA A 30 -14.985 6.844 -2.688 1.00 0.00 N ATOM 378 CA ALA A 30 -15.529 7.177 -3.999 1.00 0.00 C ATOM 379 C ALA A 30 -17.030 6.916 -4.061 1.00 0.00 C ATOM 380 O ALA A 30 -17.772 7.666 -4.693 1.00 0.00 O ATOM 381 CB ALA A 30 -14.812 6.393 -5.089 1.00 0.00 C ATOM 0 H ALA A 30 -14.484 5.956 -2.656 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.366 8.242 -4.165 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.231 6.654 -6.061 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.750 6.638 -5.074 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -14.941 5.325 -4.914 1.00 0.00 H new ATOM 387 N ALA A 31 -17.475 5.864 -3.384 1.00 0.00 N ATOM 388 CA ALA A 31 -18.882 5.475 -3.410 1.00 0.00 C ATOM 389 C ALA A 31 -19.737 6.409 -2.565 1.00 0.00 C ATOM 390 O ALA A 31 -20.964 6.320 -2.559 1.00 0.00 O ATOM 391 CB ALA A 31 -19.047 4.037 -2.941 1.00 0.00 C ATOM 0 H ALA A 31 -16.883 5.264 -2.810 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.226 5.551 -4.442 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.102 3.765 -2.967 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.485 3.373 -3.598 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.673 3.941 -1.922 1.00 0.00 H new ATOM 397 N ALA A 32 -19.078 7.317 -1.870 1.00 0.00 N ATOM 398 CA ALA A 32 -19.761 8.284 -1.021 1.00 0.00 C ATOM 399 C ALA A 32 -20.209 9.491 -1.838 1.00 0.00 C ATOM 400 O ALA A 32 -19.751 10.616 -1.618 1.00 0.00 O ATOM 401 CB ALA A 32 -18.855 8.716 0.126 1.00 0.00 C ATOM 0 H ALA A 32 -18.062 7.408 -1.875 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.647 7.810 -0.599 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -19.379 9.439 0.751 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.586 7.846 0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.951 9.173 -0.277 1.00 0.00 H new ATOM 407 N ALA A 33 -21.101 9.243 -2.789 1.00 0.00 N ATOM 408 CA ALA A 33 -21.608 10.289 -3.664 1.00 0.00 C ATOM 409 C ALA A 33 -22.906 10.866 -3.113 1.00 0.00 C ATOM 410 O ALA A 33 -23.801 10.120 -2.710 1.00 0.00 O ATOM 411 CB ALA A 33 -21.818 9.744 -5.069 1.00 0.00 C ATOM 0 H ALA A 33 -21.490 8.318 -2.974 1.00 0.00 H new ATOM 0 HA ALA A 33 -20.871 11.091 -3.710 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -22.198 10.537 -5.714 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.870 9.379 -5.463 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -22.537 8.926 -5.038 1.00 0.00 H new ATOM 417 N ALA A 34 -22.994 12.194 -3.104 1.00 0.00 N ATOM 418 CA ALA A 34 -24.142 12.906 -2.544 1.00 0.00 C ATOM 419 C ALA A 34 -24.355 12.525 -1.080 1.00 0.00 C ATOM 420 O ALA A 34 -25.484 12.424 -0.598 1.00 0.00 O ATOM 421 CB ALA A 34 -25.400 12.647 -3.368 1.00 0.00 C ATOM 0 H ALA A 34 -22.273 12.807 -3.484 1.00 0.00 H new ATOM 0 HA ALA A 34 -23.931 13.975 -2.586 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -26.239 13.188 -2.931 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -25.242 12.989 -4.391 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -25.619 11.579 -3.372 1.00 0.00 H new ATOM 427 N ALA A 35 -23.254 12.318 -0.375 1.00 0.00 N ATOM 428 CA ALA A 35 -23.299 11.938 1.021 1.00 0.00 C ATOM 429 C ALA A 35 -22.328 12.796 1.817 1.00 0.00 C ATOM 430 O ALA A 35 -22.407 12.794 3.062 1.00 0.00 O ATOM 431 CB ALA A 35 -22.968 10.461 1.183 1.00 0.00 C ATOM 432 OXT ALA A 35 -21.500 13.488 1.182 1.00 0.00 O ATOM 0 H ALA A 35 -22.312 12.409 -0.755 1.00 0.00 H new ATOM 0 HA ALA A 35 -24.307 12.101 1.401 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -23.007 10.193 2.239 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -23.693 9.863 0.630 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -21.967 10.268 0.796 1.00 0.00 H new TER 438 ALA A 35