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 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.027 USER MOD Single : A 3 MET CE :methyl 178:sc= 0 (180deg=-0.0019) USER MOD Single : A 4 ASN : amide:sc= 0.0338 K(o=0.034,f=-1.2) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 77:sc= 0.281 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 180:sc= -0.212 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 30.847 -2.125 4.186 1.00 0.00 N ATOM 2 CA GLY A 1 31.027 -3.448 4.829 1.00 0.00 C ATOM 3 C GLY A 1 29.713 -4.164 5.060 1.00 0.00 C ATOM 4 O GLY A 1 29.435 -5.183 4.428 1.00 0.00 O ATOM 0 H1 GLY A 1 31.775 -1.676 4.050 1.00 0.00 H new ATOM 0 H2 GLY A 1 30.383 -2.248 3.263 1.00 0.00 H new ATOM 0 H3 GLY A 1 30.256 -1.521 4.793 1.00 0.00 H new ATOM 0 HA2 GLY A 1 31.670 -4.068 4.204 1.00 0.00 H new ATOM 0 HA3 GLY A 1 31.539 -3.318 5.783 1.00 0.00 H new ATOM 10 N SER A 2 28.904 -3.639 5.967 1.00 0.00 N ATOM 11 CA SER A 2 27.627 -4.252 6.292 1.00 0.00 C ATOM 12 C SER A 2 26.548 -3.834 5.296 1.00 0.00 C ATOM 13 O SER A 2 26.224 -2.650 5.169 1.00 0.00 O ATOM 14 CB SER A 2 27.218 -3.872 7.715 1.00 0.00 C ATOM 15 OG SER A 2 28.332 -3.377 8.441 1.00 0.00 O ATOM 0 H SER A 2 29.110 -2.789 6.491 1.00 0.00 H new ATOM 0 HA SER A 2 27.737 -5.335 6.229 1.00 0.00 H new ATOM 0 HB2 SER A 2 26.433 -3.116 7.684 1.00 0.00 H new ATOM 0 HB3 SER A 2 26.803 -4.742 8.224 1.00 0.00 H new ATOM 0 HG SER A 2 28.051 -3.137 9.349 1.00 0.00 H new ATOM 21 N MET A 3 26.005 -4.811 4.583 1.00 0.00 N ATOM 22 CA MET A 3 24.931 -4.558 3.634 1.00 0.00 C ATOM 23 C MET A 3 23.662 -5.261 4.095 1.00 0.00 C ATOM 24 O MET A 3 23.702 -6.421 4.509 1.00 0.00 O ATOM 25 CB MET A 3 25.318 -5.033 2.232 1.00 0.00 C ATOM 26 CG MET A 3 24.955 -4.046 1.132 1.00 0.00 C ATOM 27 SD MET A 3 23.195 -4.064 0.736 1.00 0.00 S ATOM 28 CE MET A 3 23.193 -5.109 -0.717 1.00 0.00 C ATOM 0 H MET A 3 26.292 -5.788 4.644 1.00 0.00 H new ATOM 0 HA MET A 3 24.752 -3.484 3.590 1.00 0.00 H new ATOM 0 HB2 MET A 3 26.392 -5.217 2.203 1.00 0.00 H new ATOM 0 HB3 MET A 3 24.826 -5.985 2.031 1.00 0.00 H new ATOM 0 HG2 MET A 3 25.244 -3.041 1.441 1.00 0.00 H new ATOM 0 HG3 MET A 3 25.528 -4.281 0.235 1.00 0.00 H new ATOM 0 HE1 MET A 3 22.169 -5.248 -1.064 1.00 0.00 H new ATOM 0 HE2 MET A 3 23.782 -4.639 -1.504 1.00 0.00 H new ATOM 0 HE3 MET A 3 23.627 -6.078 -0.469 1.00 0.00 H new ATOM 38 N ASN A 4 22.540 -4.565 4.036 1.00 0.00 N ATOM 39 CA ASN A 4 21.298 -5.119 4.545 1.00 0.00 C ATOM 40 C ASN A 4 20.418 -5.631 3.424 1.00 0.00 C ATOM 41 O ASN A 4 19.953 -4.873 2.574 1.00 0.00 O ATOM 42 CB ASN A 4 20.532 -4.096 5.371 1.00 0.00 C ATOM 43 CG ASN A 4 19.960 -4.706 6.635 1.00 0.00 C ATOM 44 OD1 ASN A 4 19.193 -5.671 6.580 1.00 0.00 O ATOM 45 ND2 ASN A 4 20.323 -4.146 7.779 1.00 0.00 N ATOM 0 H ASN A 4 22.463 -3.626 3.645 1.00 0.00 H new ATOM 0 HA ASN A 4 21.567 -5.958 5.187 1.00 0.00 H new ATOM 0 HB2 ASN A 4 21.195 -3.271 5.633 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.724 -3.677 4.772 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.966 -4.512 8.662 1.00 0.00 H new ATOM 0 HD22 ASN A 4 20.960 -3.349 7.777 1.00 0.00 H new ATOM 52 N ALA A 5 20.191 -6.929 3.450 1.00 0.00 N ATOM 53 CA ALA A 5 19.337 -7.593 2.480 1.00 0.00 C ATOM 54 C ALA A 5 17.974 -7.951 3.089 1.00 0.00 C ATOM 55 O ALA A 5 16.941 -7.681 2.470 1.00 0.00 O ATOM 56 CB ALA A 5 20.020 -8.833 1.915 1.00 0.00 C ATOM 0 H ALA A 5 20.594 -7.557 4.146 1.00 0.00 H new ATOM 0 HA ALA A 5 19.162 -6.896 1.660 1.00 0.00 H new ATOM 0 HB1 ALA A 5 19.361 -9.313 1.191 1.00 0.00 H new ATOM 0 HB2 ALA A 5 20.950 -8.545 1.424 1.00 0.00 H new ATOM 0 HB3 ALA A 5 20.238 -9.529 2.725 1.00 0.00 H new ATOM 62 N PRO A 6 17.932 -8.564 4.304 1.00 0.00 N ATOM 63 CA PRO A 6 16.665 -8.902 4.975 1.00 0.00 C ATOM 64 C PRO A 6 15.739 -7.700 5.140 1.00 0.00 C ATOM 65 O PRO A 6 14.521 -7.835 5.061 1.00 0.00 O ATOM 66 CB PRO A 6 17.106 -9.422 6.341 1.00 0.00 C ATOM 67 CG PRO A 6 18.484 -9.929 6.120 1.00 0.00 C ATOM 68 CD PRO A 6 19.095 -9.009 5.106 1.00 0.00 C ATOM 0 HA PRO A 6 16.088 -9.621 4.393 1.00 0.00 H new ATOM 0 HB2 PRO A 6 17.090 -8.631 7.091 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.445 -10.212 6.697 1.00 0.00 H new ATOM 0 HG2 PRO A 6 19.056 -9.925 7.048 1.00 0.00 H new ATOM 0 HG3 PRO A 6 18.470 -10.957 5.758 1.00 0.00 H new ATOM 0 HD2 PRO A 6 19.602 -8.168 5.580 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.835 -9.522 4.491 1.00 0.00 H new ATOM 76 N ALA A 7 16.325 -6.526 5.362 1.00 0.00 N ATOM 77 CA ALA A 7 15.550 -5.295 5.506 1.00 0.00 C ATOM 78 C ALA A 7 14.726 -5.018 4.251 1.00 0.00 C ATOM 79 O ALA A 7 13.576 -4.582 4.332 1.00 0.00 O ATOM 80 CB ALA A 7 16.475 -4.125 5.795 1.00 0.00 C ATOM 0 H ALA A 7 17.334 -6.401 5.446 1.00 0.00 H new ATOM 0 HA ALA A 7 14.863 -5.420 6.343 1.00 0.00 H new ATOM 0 HB1 ALA A 7 15.887 -3.213 5.900 1.00 0.00 H new ATOM 0 HB2 ALA A 7 17.022 -4.313 6.719 1.00 0.00 H new ATOM 0 HB3 ALA A 7 17.181 -4.008 4.973 1.00 0.00 H new ATOM 86 N ARG A 8 15.314 -5.289 3.092 1.00 0.00 N ATOM 87 CA ARG A 8 14.634 -5.089 1.820 1.00 0.00 C ATOM 88 C ARG A 8 13.543 -6.136 1.631 1.00 0.00 C ATOM 89 O ARG A 8 12.495 -5.867 1.041 1.00 0.00 O ATOM 90 CB ARG A 8 15.633 -5.160 0.664 1.00 0.00 C ATOM 91 CG ARG A 8 16.242 -3.818 0.301 1.00 0.00 C ATOM 92 CD ARG A 8 16.504 -3.709 -1.196 1.00 0.00 C ATOM 93 NE ARG A 8 17.929 -3.797 -1.513 1.00 0.00 N ATOM 94 CZ ARG A 8 18.498 -4.826 -2.144 1.00 0.00 C ATOM 95 NH1 ARG A 8 17.759 -5.833 -2.596 1.00 0.00 N ATOM 96 NH2 ARG A 8 19.809 -4.826 -2.338 1.00 0.00 N ATOM 0 H ARG A 8 16.264 -5.649 3.008 1.00 0.00 H new ATOM 0 HA ARG A 8 14.175 -4.100 1.827 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.432 -5.852 0.928 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.132 -5.571 -0.213 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.572 -3.017 0.613 1.00 0.00 H new ATOM 0 HG3 ARG A 8 17.176 -3.682 0.846 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.968 -4.503 -1.716 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.109 -2.762 -1.565 1.00 0.00 H new ATOM 0 HE ARG A 8 18.528 -3.020 -1.233 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.748 -5.824 -2.462 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.203 -6.615 -3.077 1.00 0.00 H new ATOM 0 HH21 ARG A 8 20.374 -4.044 -2.006 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.253 -5.608 -2.819 1.00 0.00 H new ATOM 110 N ALA A 9 13.797 -7.333 2.145 1.00 0.00 N ATOM 111 CA ALA A 9 12.840 -8.426 2.058 1.00 0.00 C ATOM 112 C ALA A 9 11.628 -8.150 2.939 1.00 0.00 C ATOM 113 O ALA A 9 10.490 -8.352 2.523 1.00 0.00 O ATOM 114 CB ALA A 9 13.496 -9.741 2.449 1.00 0.00 C ATOM 0 H ALA A 9 14.663 -7.571 2.629 1.00 0.00 H new ATOM 0 HA ALA A 9 12.501 -8.504 1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 9 12.766 -10.547 2.378 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.329 -9.946 1.777 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.864 -9.674 3.473 1.00 0.00 H new ATOM 120 N ALA A 10 11.881 -7.670 4.151 1.00 0.00 N ATOM 121 CA ALA A 10 10.812 -7.349 5.087 1.00 0.00 C ATOM 122 C ALA A 10 9.987 -6.164 4.596 1.00 0.00 C ATOM 123 O ALA A 10 8.785 -6.080 4.855 1.00 0.00 O ATOM 124 CB ALA A 10 11.388 -7.060 6.467 1.00 0.00 C ATOM 0 H ALA A 10 12.820 -7.494 4.509 1.00 0.00 H new ATOM 0 HA ALA A 10 10.151 -8.213 5.155 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.578 -6.822 7.157 1.00 0.00 H new ATOM 0 HB2 ALA A 10 11.926 -7.937 6.828 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.073 -6.214 6.406 1.00 0.00 H new ATOM 130 N ALA A 11 10.637 -5.252 3.886 1.00 0.00 N ATOM 131 CA ALA A 11 9.966 -4.073 3.357 1.00 0.00 C ATOM 132 C ALA A 11 8.934 -4.453 2.301 1.00 0.00 C ATOM 133 O ALA A 11 7.829 -3.911 2.277 1.00 0.00 O ATOM 134 CB ALA A 11 10.981 -3.106 2.774 1.00 0.00 C ATOM 0 H ALA A 11 11.631 -5.307 3.663 1.00 0.00 H new ATOM 0 HA ALA A 11 9.444 -3.586 4.180 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.465 -2.229 2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.679 -2.798 3.552 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.528 -3.595 1.968 1.00 0.00 H new ATOM 140 N LYS A 12 9.289 -5.409 1.447 1.00 0.00 N ATOM 141 CA LYS A 12 8.421 -5.799 0.340 1.00 0.00 C ATOM 142 C LYS A 12 7.147 -6.481 0.844 1.00 0.00 C ATOM 143 O LYS A 12 6.100 -6.398 0.203 1.00 0.00 O ATOM 144 CB LYS A 12 9.171 -6.700 -0.657 1.00 0.00 C ATOM 145 CG LYS A 12 9.263 -8.162 -0.244 1.00 0.00 C ATOM 146 CD LYS A 12 8.840 -9.090 -1.370 1.00 0.00 C ATOM 147 CE LYS A 12 8.516 -10.476 -0.847 1.00 0.00 C ATOM 148 NZ LYS A 12 7.853 -11.317 -1.876 1.00 0.00 N ATOM 0 H LYS A 12 10.167 -5.926 1.499 1.00 0.00 H new ATOM 0 HA LYS A 12 8.124 -4.890 -0.183 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.674 -6.640 -1.625 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.180 -6.310 -0.791 1.00 0.00 H new ATOM 0 HG2 LYS A 12 10.286 -8.393 0.053 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.631 -8.335 0.627 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.968 -8.677 -1.877 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.638 -9.155 -2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.434 -10.963 -0.517 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.868 -10.392 0.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.649 -12.256 -1.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.964 -10.866 -2.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.481 -11.419 -2.699 1.00 0.00 H new ATOM 162 N THR A 13 7.235 -7.147 1.991 1.00 0.00 N ATOM 163 CA THR A 13 6.067 -7.765 2.600 1.00 0.00 C ATOM 164 C THR A 13 5.100 -6.702 3.118 1.00 0.00 C ATOM 165 O THR A 13 3.880 -6.845 3.009 1.00 0.00 O ATOM 166 CB THR A 13 6.464 -8.695 3.760 1.00 0.00 C ATOM 167 OG1 THR A 13 7.894 -8.800 3.839 1.00 0.00 O ATOM 168 CG2 THR A 13 5.855 -10.081 3.577 1.00 0.00 C ATOM 0 H THR A 13 8.101 -7.271 2.515 1.00 0.00 H new ATOM 0 HA THR A 13 5.577 -8.357 1.827 1.00 0.00 H new ATOM 0 HB THR A 13 6.081 -8.268 4.687 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.259 -7.989 4.251 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.150 -10.721 4.409 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.768 -10.000 3.549 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.211 -10.514 2.642 1.00 0.00 H new ATOM 176 N ALA A 14 5.657 -5.622 3.661 1.00 0.00 N ATOM 177 CA ALA A 14 4.852 -4.530 4.182 1.00 0.00 C ATOM 178 C ALA A 14 4.089 -3.849 3.056 1.00 0.00 C ATOM 179 O ALA A 14 2.879 -3.621 3.159 1.00 0.00 O ATOM 180 CB ALA A 14 5.732 -3.527 4.918 1.00 0.00 C ATOM 0 H ALA A 14 6.664 -5.484 3.750 1.00 0.00 H new ATOM 0 HA ALA A 14 4.129 -4.937 4.889 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.115 -2.715 5.302 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.235 -4.024 5.747 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.476 -3.123 4.231 1.00 0.00 H new ATOM 186 N ALA A 15 4.797 -3.546 1.972 1.00 0.00 N ATOM 187 CA ALA A 15 4.187 -2.917 0.808 1.00 0.00 C ATOM 188 C ALA A 15 3.158 -3.844 0.165 1.00 0.00 C ATOM 189 O ALA A 15 2.102 -3.397 -0.283 1.00 0.00 O ATOM 190 CB ALA A 15 5.254 -2.525 -0.201 1.00 0.00 C ATOM 0 H ALA A 15 5.796 -3.727 1.877 1.00 0.00 H new ATOM 0 HA ALA A 15 3.671 -2.015 1.138 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.783 -2.056 -1.065 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.949 -1.823 0.259 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.796 -3.415 -0.521 1.00 0.00 H new ATOM 196 N ASP A 16 3.473 -5.136 0.145 1.00 0.00 N ATOM 197 CA ASP A 16 2.586 -6.144 -0.437 1.00 0.00 C ATOM 198 C ASP A 16 1.226 -6.132 0.243 1.00 0.00 C ATOM 199 O ASP A 16 0.188 -6.016 -0.414 1.00 0.00 O ATOM 200 CB ASP A 16 3.210 -7.535 -0.303 1.00 0.00 C ATOM 201 CG ASP A 16 3.032 -8.373 -1.551 1.00 0.00 C ATOM 202 OD1 ASP A 16 3.320 -7.866 -2.654 1.00 0.00 O ATOM 203 OD2 ASP A 16 2.608 -9.544 -1.437 1.00 0.00 O ATOM 0 H ASP A 16 4.340 -5.513 0.527 1.00 0.00 H new ATOM 0 HA ASP A 16 2.451 -5.904 -1.492 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.273 -7.433 -0.086 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.760 -8.051 0.545 1.00 0.00 H new ATOM 208 N ALA A 17 1.246 -6.241 1.565 1.00 0.00 N ATOM 209 CA ALA A 17 0.021 -6.275 2.348 1.00 0.00 C ATOM 210 C ALA A 17 -0.730 -4.953 2.261 1.00 0.00 C ATOM 211 O ALA A 17 -1.946 -4.935 2.090 1.00 0.00 O ATOM 212 CB ALA A 17 0.330 -6.613 3.800 1.00 0.00 C ATOM 0 H ALA A 17 2.101 -6.307 2.118 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.620 -7.052 1.932 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.597 -6.635 4.374 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.812 -7.589 3.852 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.996 -5.857 4.216 1.00 0.00 H new ATOM 218 N LEU A 18 0.005 -3.851 2.350 1.00 0.00 N ATOM 219 CA LEU A 18 -0.601 -2.524 2.368 1.00 0.00 C ATOM 220 C LEU A 18 -1.325 -2.225 1.059 1.00 0.00 C ATOM 221 O LEU A 18 -2.454 -1.731 1.070 1.00 0.00 O ATOM 222 CB LEU A 18 0.460 -1.453 2.630 1.00 0.00 C ATOM 223 CG LEU A 18 0.263 -0.649 3.918 1.00 0.00 C ATOM 224 CD1 LEU A 18 1.081 -1.250 5.050 1.00 0.00 C ATOM 225 CD2 LEU A 18 0.635 0.810 3.700 1.00 0.00 C ATOM 0 H LEU A 18 1.023 -3.850 2.411 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.333 -2.508 3.175 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.438 -1.933 2.665 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.474 -0.762 1.787 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.790 -0.694 4.195 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.929 -0.666 5.958 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.763 -2.278 5.222 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.138 -1.237 4.782 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.488 1.365 4.626 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.680 0.878 3.398 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.003 1.234 2.919 1.00 0.00 H new ATOM 237 N ALA A 19 -0.684 -2.540 -0.064 1.00 0.00 N ATOM 238 CA ALA A 19 -1.265 -2.273 -1.377 1.00 0.00 C ATOM 239 C ALA A 19 -2.591 -3.004 -1.553 1.00 0.00 C ATOM 240 O ALA A 19 -3.564 -2.437 -2.062 1.00 0.00 O ATOM 241 CB ALA A 19 -0.292 -2.666 -2.480 1.00 0.00 C ATOM 0 H ALA A 19 0.236 -2.980 -0.091 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.459 -1.203 -1.446 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.741 -2.460 -3.452 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.628 -2.090 -2.376 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.065 -3.729 -2.403 1.00 0.00 H new ATOM 247 N ALA A 20 -2.630 -4.256 -1.116 1.00 0.00 N ATOM 248 CA ALA A 20 -3.831 -5.067 -1.238 1.00 0.00 C ATOM 249 C ALA A 20 -4.894 -4.629 -0.238 1.00 0.00 C ATOM 250 O ALA A 20 -6.056 -4.444 -0.599 1.00 0.00 O ATOM 251 CB ALA A 20 -3.498 -6.538 -1.052 1.00 0.00 C ATOM 0 H ALA A 20 -1.843 -4.731 -0.674 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.235 -4.924 -2.240 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.407 -7.132 -1.146 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.782 -6.848 -1.813 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.066 -6.691 -0.063 1.00 0.00 H new ATOM 257 N ALA A 21 -4.481 -4.443 1.015 1.00 0.00 N ATOM 258 CA ALA A 21 -5.396 -4.062 2.084 1.00 0.00 C ATOM 259 C ALA A 21 -6.045 -2.709 1.810 1.00 0.00 C ATOM 260 O ALA A 21 -7.205 -2.487 2.164 1.00 0.00 O ATOM 261 CB ALA A 21 -4.665 -4.037 3.417 1.00 0.00 C ATOM 0 H ALA A 21 -3.512 -4.551 1.313 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.190 -4.808 2.126 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.359 -3.751 4.207 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.261 -5.027 3.629 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.850 -3.315 3.371 1.00 0.00 H new ATOM 267 N LYS A 22 -5.295 -1.812 1.181 1.00 0.00 N ATOM 268 CA LYS A 22 -5.812 -0.494 0.837 1.00 0.00 C ATOM 269 C LYS A 22 -6.989 -0.609 -0.124 1.00 0.00 C ATOM 270 O LYS A 22 -7.971 0.130 -0.009 1.00 0.00 O ATOM 271 CB LYS A 22 -4.713 0.363 0.210 1.00 0.00 C ATOM 272 CG LYS A 22 -4.351 1.584 1.032 1.00 0.00 C ATOM 273 CD LYS A 22 -3.005 1.409 1.711 1.00 0.00 C ATOM 274 CE LYS A 22 -2.548 2.695 2.375 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.705 3.518 1.472 1.00 0.00 N ATOM 0 H LYS A 22 -4.328 -1.973 0.899 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.156 -0.016 1.754 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.821 -0.249 0.072 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.035 0.685 -0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.325 2.464 0.389 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.120 1.761 1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.072 0.617 2.457 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.264 1.094 0.977 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.419 3.273 2.684 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.986 2.457 3.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.414 4.387 1.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.860 2.977 1.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.249 3.768 0.621 1.00 0.00 H new ATOM 289 N LYS A 23 -6.891 -1.557 -1.051 1.00 0.00 N ATOM 290 CA LYS A 23 -7.930 -1.768 -2.052 1.00 0.00 C ATOM 291 C LYS A 23 -9.198 -2.304 -1.404 1.00 0.00 C ATOM 292 O LYS A 23 -10.301 -1.846 -1.703 1.00 0.00 O ATOM 293 CB LYS A 23 -7.440 -2.736 -3.132 1.00 0.00 C ATOM 294 CG LYS A 23 -7.941 -2.389 -4.524 1.00 0.00 C ATOM 295 CD LYS A 23 -8.004 -3.615 -5.419 1.00 0.00 C ATOM 296 CE LYS A 23 -9.002 -3.431 -6.549 1.00 0.00 C ATOM 297 NZ LYS A 23 -10.105 -4.423 -6.472 1.00 0.00 N ATOM 0 H LYS A 23 -6.098 -2.194 -1.129 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.158 -0.809 -2.517 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.350 -2.742 -3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.763 -3.746 -2.879 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.931 -1.939 -4.453 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.284 -1.644 -4.972 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.016 -3.814 -5.834 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.282 -4.486 -4.825 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.415 -2.423 -6.510 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.490 -3.529 -7.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.767 -4.268 -7.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.713 -5.384 -6.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.609 -4.313 -5.569 1.00 0.00 H new ATOM 311 N THR A 24 -9.041 -3.265 -0.503 1.00 0.00 N ATOM 312 CA THR A 24 -10.175 -3.846 0.200 1.00 0.00 C ATOM 313 C THR A 24 -10.842 -2.809 1.101 1.00 0.00 C ATOM 314 O THR A 24 -12.066 -2.786 1.243 1.00 0.00 O ATOM 315 CB THR A 24 -9.738 -5.054 1.041 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.306 -5.104 1.102 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.272 -6.346 0.447 1.00 0.00 C ATOM 0 H THR A 24 -8.137 -3.659 -0.242 1.00 0.00 H new ATOM 0 HA THR A 24 -10.893 -4.180 -0.549 1.00 0.00 H new ATOM 0 HB THR A 24 -10.144 -4.943 2.046 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.028 -5.874 1.640 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.950 -7.188 1.059 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.361 -6.312 0.421 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.889 -6.466 -0.566 1.00 0.00 H new ATOM 325 N ALA A 25 -10.026 -1.947 1.698 1.00 0.00 N ATOM 326 CA ALA A 25 -10.534 -0.874 2.541 1.00 0.00 C ATOM 327 C ALA A 25 -11.333 0.124 1.715 1.00 0.00 C ATOM 328 O ALA A 25 -12.388 0.583 2.139 1.00 0.00 O ATOM 329 CB ALA A 25 -9.394 -0.175 3.266 1.00 0.00 C ATOM 0 H ALA A 25 -9.010 -1.972 1.613 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.197 -1.312 3.287 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.795 0.623 3.890 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.865 -0.894 3.892 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.703 0.247 2.536 1.00 0.00 H new ATOM 335 N ALA A 26 -10.830 0.446 0.527 1.00 0.00 N ATOM 336 CA ALA A 26 -11.533 1.348 -0.377 1.00 0.00 C ATOM 337 C ALA A 26 -12.839 0.721 -0.848 1.00 0.00 C ATOM 338 O ALA A 26 -13.861 1.398 -0.972 1.00 0.00 O ATOM 339 CB ALA A 26 -10.653 1.704 -1.563 1.00 0.00 C ATOM 0 H ALA A 26 -9.941 0.097 0.169 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.768 2.265 0.164 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.193 2.378 -2.228 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.746 2.194 -1.209 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.387 0.796 -2.105 1.00 0.00 H new ATOM 345 N ASP A 27 -12.792 -0.581 -1.101 1.00 0.00 N ATOM 346 CA ASP A 27 -13.972 -1.346 -1.487 1.00 0.00 C ATOM 347 C ASP A 27 -15.041 -1.251 -0.408 1.00 0.00 C ATOM 348 O ASP A 27 -16.202 -0.942 -0.687 1.00 0.00 O ATOM 349 CB ASP A 27 -13.594 -2.812 -1.704 1.00 0.00 C ATOM 350 CG ASP A 27 -14.382 -3.477 -2.811 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.411 -2.922 -3.248 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.968 -4.570 -3.248 1.00 0.00 O ATOM 0 H ASP A 27 -11.938 -1.135 -1.045 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.367 -0.932 -2.415 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.531 -2.875 -1.936 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.751 -3.361 -0.776 1.00 0.00 H new ATOM 357 N ALA A 28 -14.627 -1.500 0.830 1.00 0.00 N ATOM 358 CA ALA A 28 -15.523 -1.426 1.976 1.00 0.00 C ATOM 359 C ALA A 28 -16.014 0.003 2.192 1.00 0.00 C ATOM 360 O ALA A 28 -17.176 0.223 2.527 1.00 0.00 O ATOM 361 CB ALA A 28 -14.825 -1.939 3.227 1.00 0.00 C ATOM 0 H ALA A 28 -13.668 -1.757 1.065 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.388 -2.057 1.773 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.507 -1.878 4.075 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.525 -2.976 3.077 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -13.942 -1.331 3.426 1.00 0.00 H new ATOM 367 N ALA A 29 -15.123 0.968 1.984 1.00 0.00 N ATOM 368 CA ALA A 29 -15.461 2.380 2.135 1.00 0.00 C ATOM 369 C ALA A 29 -16.570 2.787 1.169 1.00 0.00 C ATOM 370 O ALA A 29 -17.403 3.634 1.488 1.00 0.00 O ATOM 371 CB ALA A 29 -14.229 3.247 1.921 1.00 0.00 C ATOM 0 H ALA A 29 -14.156 0.796 1.709 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.825 2.532 3.151 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -14.498 4.297 2.037 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.467 2.984 2.655 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.838 3.082 0.917 1.00 0.00 H new ATOM 377 N ALA A 30 -16.588 2.159 -0.003 1.00 0.00 N ATOM 378 CA ALA A 30 -17.603 2.446 -1.012 1.00 0.00 C ATOM 379 C ALA A 30 -18.986 1.995 -0.547 1.00 0.00 C ATOM 380 O ALA A 30 -20.007 2.496 -1.019 1.00 0.00 O ATOM 381 CB ALA A 30 -17.244 1.781 -2.330 1.00 0.00 C ATOM 0 H ALA A 30 -15.911 1.447 -0.278 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.633 3.525 -1.161 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -18.011 2.005 -3.071 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -16.282 2.158 -2.678 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -17.181 0.702 -2.188 1.00 0.00 H new ATOM 387 N ALA A 31 -19.015 1.049 0.383 1.00 0.00 N ATOM 388 CA ALA A 31 -20.270 0.565 0.941 1.00 0.00 C ATOM 389 C ALA A 31 -20.814 1.565 1.956 1.00 0.00 C ATOM 390 O ALA A 31 -21.975 1.500 2.360 1.00 0.00 O ATOM 391 CB ALA A 31 -20.079 -0.804 1.584 1.00 0.00 C ATOM 0 H ALA A 31 -18.183 0.602 0.767 1.00 0.00 H new ATOM 0 HA ALA A 31 -20.994 0.462 0.133 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -21.028 -1.148 1.995 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -19.730 -1.513 0.833 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -19.342 -0.731 2.384 1.00 0.00 H new ATOM 397 N ALA A 32 -19.971 2.507 2.351 1.00 0.00 N ATOM 398 CA ALA A 32 -20.367 3.551 3.282 1.00 0.00 C ATOM 399 C ALA A 32 -20.851 4.778 2.522 1.00 0.00 C ATOM 400 O ALA A 32 -20.785 5.906 3.018 1.00 0.00 O ATOM 401 CB ALA A 32 -19.213 3.899 4.210 1.00 0.00 C ATOM 0 H ALA A 32 -19.002 2.569 2.038 1.00 0.00 H new ATOM 0 HA ALA A 32 -21.191 3.185 3.894 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -19.525 4.682 4.901 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.920 3.013 4.774 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -18.366 4.251 3.621 1.00 0.00 H new ATOM 407 N ALA A 33 -21.320 4.548 1.304 1.00 0.00 N ATOM 408 CA ALA A 33 -21.936 5.595 0.512 1.00 0.00 C ATOM 409 C ALA A 33 -23.219 6.059 1.189 1.00 0.00 C ATOM 410 O ALA A 33 -24.234 5.361 1.154 1.00 0.00 O ATOM 411 CB ALA A 33 -22.218 5.103 -0.901 1.00 0.00 C ATOM 0 H ALA A 33 -21.284 3.639 0.843 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.249 6.439 0.441 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -22.680 5.903 -1.479 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -21.283 4.805 -1.376 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -22.893 4.248 -0.861 1.00 0.00 H new ATOM 417 N ALA A 34 -23.124 7.205 1.855 1.00 0.00 N ATOM 418 CA ALA A 34 -24.248 7.815 2.562 1.00 0.00 C ATOM 419 C ALA A 34 -24.585 7.019 3.818 1.00 0.00 C ATOM 420 O ALA A 34 -25.737 6.649 4.054 1.00 0.00 O ATOM 421 CB ALA A 34 -25.470 7.960 1.657 1.00 0.00 C ATOM 0 H ALA A 34 -22.259 7.742 1.921 1.00 0.00 H new ATOM 0 HA ALA A 34 -23.949 8.819 2.862 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -26.286 8.417 2.217 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -25.218 8.590 0.804 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -25.780 6.977 1.303 1.00 0.00 H new ATOM 427 N ALA A 35 -23.561 6.748 4.614 1.00 0.00 N ATOM 428 CA ALA A 35 -23.729 6.055 5.882 1.00 0.00 C ATOM 429 C ALA A 35 -22.943 6.777 6.965 1.00 0.00 C ATOM 430 O ALA A 35 -23.477 6.956 8.078 1.00 0.00 O ATOM 431 CB ALA A 35 -23.269 4.609 5.766 1.00 0.00 C ATOM 432 OXT ALA A 35 -21.802 7.195 6.681 1.00 0.00 O ATOM 0 H ALA A 35 -22.596 7.001 4.401 1.00 0.00 H new ATOM 0 HA ALA A 35 -24.786 6.054 6.148 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -23.402 4.107 6.724 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -23.859 4.100 5.004 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -22.216 4.584 5.486 1.00 0.00 H new TER 438 ALA A 35