USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=5 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 73:sc= 0.202 USER MOD Single : A 3 MET CE :methyl -154:sc= -0.127 (180deg=-0.539) USER MOD Single : A 4 ASN : amide:sc=-0.000154 X(o=-0.00015,f=-0.5) USER MOD Single : A 12 LYS NZ :NH3+ 149:sc= 1.22 (180deg=-0.428) USER MOD Single : A 13 THR OG1 : rot 88:sc= 0.385 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 78:sc= 0.182 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.169 -25.630 3.626 1.00 0.00 N ATOM 2 CA GLY A 1 10.448 -25.529 2.178 1.00 0.00 C ATOM 3 C GLY A 1 11.247 -24.290 1.845 1.00 0.00 C ATOM 4 O GLY A 1 10.716 -23.333 1.282 1.00 0.00 O ATOM 0 H1 GLY A 1 9.619 -26.493 3.814 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.066 -25.670 4.150 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.625 -24.799 3.934 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.995 -26.413 1.851 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.508 -25.514 1.627 1.00 0.00 H new ATOM 10 N SER A 2 12.530 -24.311 2.181 1.00 0.00 N ATOM 11 CA SER A 2 13.413 -23.175 1.949 1.00 0.00 C ATOM 12 C SER A 2 13.641 -22.952 0.457 1.00 0.00 C ATOM 13 O SER A 2 13.981 -21.851 0.025 1.00 0.00 O ATOM 14 CB SER A 2 14.745 -23.419 2.656 1.00 0.00 C ATOM 15 OG SER A 2 14.787 -24.728 3.212 1.00 0.00 O ATOM 0 H SER A 2 12.986 -25.111 2.620 1.00 0.00 H new ATOM 0 HA SER A 2 12.943 -22.278 2.352 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.566 -23.292 1.950 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.885 -22.679 3.444 1.00 0.00 H new ATOM 0 HG SER A 2 14.889 -25.386 2.493 1.00 0.00 H new ATOM 21 N MET A 3 13.447 -24.007 -0.322 1.00 0.00 N ATOM 22 CA MET A 3 13.635 -23.945 -1.766 1.00 0.00 C ATOM 23 C MET A 3 12.318 -23.646 -2.474 1.00 0.00 C ATOM 24 O MET A 3 12.287 -23.435 -3.688 1.00 0.00 O ATOM 25 CB MET A 3 14.208 -25.272 -2.272 1.00 0.00 C ATOM 26 CG MET A 3 15.089 -25.131 -3.502 1.00 0.00 C ATOM 27 SD MET A 3 14.253 -25.605 -5.030 1.00 0.00 S ATOM 28 CE MET A 3 14.031 -27.361 -4.763 1.00 0.00 C ATOM 0 H MET A 3 13.158 -24.922 0.024 1.00 0.00 H new ATOM 0 HA MET A 3 14.334 -23.139 -1.988 1.00 0.00 H new ATOM 0 HB2 MET A 3 14.787 -25.735 -1.473 1.00 0.00 H new ATOM 0 HB3 MET A 3 13.385 -25.948 -2.502 1.00 0.00 H new ATOM 0 HG2 MET A 3 15.425 -24.097 -3.584 1.00 0.00 H new ATOM 0 HG3 MET A 3 15.980 -25.747 -3.376 1.00 0.00 H new ATOM 0 HE1 MET A 3 13.971 -27.871 -5.725 1.00 0.00 H new ATOM 0 HE2 MET A 3 14.876 -27.753 -4.197 1.00 0.00 H new ATOM 0 HE3 MET A 3 13.110 -27.531 -4.205 1.00 0.00 H new ATOM 38 N ASN A 4 11.234 -23.606 -1.711 1.00 0.00 N ATOM 39 CA ASN A 4 9.903 -23.469 -2.286 1.00 0.00 C ATOM 40 C ASN A 4 9.610 -22.030 -2.683 1.00 0.00 C ATOM 41 O ASN A 4 10.048 -21.082 -2.028 1.00 0.00 O ATOM 42 CB ASN A 4 8.840 -23.960 -1.304 1.00 0.00 C ATOM 43 CG ASN A 4 8.634 -25.457 -1.377 1.00 0.00 C ATOM 44 OD1 ASN A 4 9.420 -26.229 -0.834 1.00 0.00 O ATOM 45 ND2 ASN A 4 7.579 -25.881 -2.057 1.00 0.00 N ATOM 0 H ASN A 4 11.250 -23.666 -0.693 1.00 0.00 H new ATOM 0 HA ASN A 4 9.873 -24.084 -3.186 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.131 -23.685 -0.290 1.00 0.00 H new ATOM 0 HB3 ASN A 4 7.896 -23.456 -1.512 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.396 -26.881 -2.144 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.949 -25.208 -2.494 1.00 0.00 H new ATOM 52 N ALA A 5 8.860 -21.880 -3.760 1.00 0.00 N ATOM 53 CA ALA A 5 8.449 -20.572 -4.246 1.00 0.00 C ATOM 54 C ALA A 5 7.338 -19.965 -3.376 1.00 0.00 C ATOM 55 O ALA A 5 7.491 -18.848 -2.873 1.00 0.00 O ATOM 56 CB ALA A 5 8.012 -20.655 -5.704 1.00 0.00 C ATOM 0 H ALA A 5 8.518 -22.659 -4.323 1.00 0.00 H new ATOM 0 HA ALA A 5 9.312 -19.909 -4.180 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.708 -19.667 -6.050 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.842 -21.013 -6.313 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.173 -21.345 -5.794 1.00 0.00 H new ATOM 62 N PRO A 6 6.218 -20.694 -3.150 1.00 0.00 N ATOM 63 CA PRO A 6 5.064 -20.157 -2.417 1.00 0.00 C ATOM 64 C PRO A 6 5.358 -19.914 -0.939 1.00 0.00 C ATOM 65 O PRO A 6 4.585 -19.253 -0.248 1.00 0.00 O ATOM 66 CB PRO A 6 3.989 -21.234 -2.583 1.00 0.00 C ATOM 67 CG PRO A 6 4.734 -22.489 -2.863 1.00 0.00 C ATOM 68 CD PRO A 6 5.982 -22.083 -3.590 1.00 0.00 C ATOM 0 HA PRO A 6 4.768 -19.182 -2.804 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.384 -21.328 -1.681 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.309 -20.989 -3.399 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.975 -23.013 -1.938 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.135 -23.170 -3.468 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.821 -22.730 -3.334 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.851 -22.142 -4.671 1.00 0.00 H new ATOM 76 N ALA A 7 6.485 -20.430 -0.460 1.00 0.00 N ATOM 77 CA ALA A 7 6.885 -20.228 0.928 1.00 0.00 C ATOM 78 C ALA A 7 7.211 -18.764 1.178 1.00 0.00 C ATOM 79 O ALA A 7 7.028 -18.245 2.279 1.00 0.00 O ATOM 80 CB ALA A 7 8.077 -21.111 1.272 1.00 0.00 C ATOM 0 H ALA A 7 7.136 -20.990 -1.011 1.00 0.00 H new ATOM 0 HA ALA A 7 6.053 -20.509 1.574 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.363 -20.948 2.311 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.808 -22.158 1.130 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.915 -20.860 0.622 1.00 0.00 H new ATOM 86 N ARG A 8 7.663 -18.098 0.131 1.00 0.00 N ATOM 87 CA ARG A 8 8.017 -16.688 0.205 1.00 0.00 C ATOM 88 C ARG A 8 6.824 -15.820 -0.178 1.00 0.00 C ATOM 89 O ARG A 8 6.819 -14.609 0.040 1.00 0.00 O ATOM 90 CB ARG A 8 9.201 -16.394 -0.713 1.00 0.00 C ATOM 91 CG ARG A 8 10.500 -17.016 -0.235 1.00 0.00 C ATOM 92 CD ARG A 8 11.113 -17.911 -1.299 1.00 0.00 C ATOM 93 NE ARG A 8 12.563 -17.982 -1.175 1.00 0.00 N ATOM 94 CZ ARG A 8 13.306 -19.002 -1.590 1.00 0.00 C ATOM 95 NH1 ARG A 8 12.747 -20.060 -2.158 1.00 0.00 N ATOM 96 NH2 ARG A 8 14.619 -18.958 -1.428 1.00 0.00 N ATOM 0 H ARG A 8 7.795 -18.514 -0.791 1.00 0.00 H new ATOM 0 HA ARG A 8 8.301 -16.453 1.231 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.976 -16.763 -1.714 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.331 -15.315 -0.793 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.206 -16.229 0.031 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.316 -17.597 0.669 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.692 -18.913 -1.218 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.851 -17.533 -2.287 1.00 0.00 H new ATOM 0 HE ARG A 8 13.041 -17.193 -0.739 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.735 -20.098 -2.281 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.328 -20.837 -2.472 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.052 -18.146 -0.988 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.198 -19.736 -1.743 1.00 0.00 H new ATOM 110 N ALA A 9 5.799 -16.463 -0.723 1.00 0.00 N ATOM 111 CA ALA A 9 4.604 -15.763 -1.179 1.00 0.00 C ATOM 112 C ALA A 9 3.752 -15.313 0.002 1.00 0.00 C ATOM 113 O ALA A 9 2.853 -14.486 -0.146 1.00 0.00 O ATOM 114 CB ALA A 9 3.795 -16.651 -2.110 1.00 0.00 C ATOM 0 H ALA A 9 5.771 -17.473 -0.861 1.00 0.00 H new ATOM 0 HA ALA A 9 4.918 -14.875 -1.727 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.906 -16.115 -2.442 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.402 -16.919 -2.975 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.497 -17.556 -1.581 1.00 0.00 H new ATOM 120 N ALA A 10 4.047 -15.860 1.178 1.00 0.00 N ATOM 121 CA ALA A 10 3.334 -15.489 2.394 1.00 0.00 C ATOM 122 C ALA A 10 3.655 -14.054 2.798 1.00 0.00 C ATOM 123 O ALA A 10 2.871 -13.396 3.484 1.00 0.00 O ATOM 124 CB ALA A 10 3.680 -16.445 3.522 1.00 0.00 C ATOM 0 H ALA A 10 4.775 -16.561 1.313 1.00 0.00 H new ATOM 0 HA ALA A 10 2.265 -15.555 2.194 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.140 -16.155 4.423 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.397 -17.459 3.240 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.752 -16.408 3.714 1.00 0.00 H new ATOM 130 N ALA A 11 4.814 -13.573 2.363 1.00 0.00 N ATOM 131 CA ALA A 11 5.227 -12.206 2.646 1.00 0.00 C ATOM 132 C ALA A 11 4.511 -11.229 1.720 1.00 0.00 C ATOM 133 O ALA A 11 4.373 -10.046 2.030 1.00 0.00 O ATOM 134 CB ALA A 11 6.736 -12.071 2.506 1.00 0.00 C ATOM 0 H ALA A 11 5.484 -14.111 1.813 1.00 0.00 H new ATOM 0 HA ALA A 11 4.953 -11.965 3.673 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.031 -11.044 2.720 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.228 -12.744 3.208 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.032 -12.329 1.489 1.00 0.00 H new ATOM 140 N LYS A 12 4.046 -11.742 0.587 1.00 0.00 N ATOM 141 CA LYS A 12 3.334 -10.931 -0.392 1.00 0.00 C ATOM 142 C LYS A 12 1.977 -10.517 0.158 1.00 0.00 C ATOM 143 O LYS A 12 1.563 -9.370 0.011 1.00 0.00 O ATOM 144 CB LYS A 12 3.157 -11.709 -1.701 1.00 0.00 C ATOM 145 CG LYS A 12 3.231 -10.837 -2.942 1.00 0.00 C ATOM 146 CD LYS A 12 1.923 -10.853 -3.713 1.00 0.00 C ATOM 147 CE LYS A 12 2.036 -10.076 -5.014 1.00 0.00 C ATOM 148 NZ LYS A 12 0.814 -9.275 -5.295 1.00 0.00 N ATOM 0 H LYS A 12 4.150 -12.722 0.323 1.00 0.00 H new ATOM 0 HA LYS A 12 3.921 -10.035 -0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.925 -12.480 -1.762 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.194 -12.220 -1.683 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.473 -9.814 -2.655 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.038 -11.186 -3.586 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.637 -11.883 -3.926 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.132 -10.424 -3.099 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.900 -9.413 -4.966 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.211 -10.770 -5.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.075 -8.417 -5.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.151 -9.841 -5.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.361 -9.006 -4.398 1.00 0.00 H new ATOM 162 N THR A 13 1.311 -11.457 0.814 1.00 0.00 N ATOM 163 CA THR A 13 -0.014 -11.240 1.379 1.00 0.00 C ATOM 164 C THR A 13 -0.042 -10.067 2.358 1.00 0.00 C ATOM 165 O THR A 13 -1.062 -9.400 2.505 1.00 0.00 O ATOM 166 CB THR A 13 -0.495 -12.503 2.099 1.00 0.00 C ATOM 167 OG1 THR A 13 0.344 -13.606 1.727 1.00 0.00 O ATOM 168 CG2 THR A 13 -1.941 -12.807 1.752 1.00 0.00 C ATOM 0 H THR A 13 1.676 -12.396 0.970 1.00 0.00 H new ATOM 0 HA THR A 13 -0.678 -11.003 0.548 1.00 0.00 H new ATOM 0 HB THR A 13 -0.434 -12.341 3.175 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.113 -13.651 2.333 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.259 -13.708 2.276 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.571 -11.970 2.054 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.033 -12.961 0.677 1.00 0.00 H new ATOM 176 N ALA A 14 1.080 -9.822 3.021 1.00 0.00 N ATOM 177 CA ALA A 14 1.185 -8.705 3.951 1.00 0.00 C ATOM 178 C ALA A 14 0.986 -7.383 3.215 1.00 0.00 C ATOM 179 O ALA A 14 0.074 -6.612 3.526 1.00 0.00 O ATOM 180 CB ALA A 14 2.530 -8.729 4.663 1.00 0.00 C ATOM 0 H ALA A 14 1.929 -10.380 2.933 1.00 0.00 H new ATOM 0 HA ALA A 14 0.401 -8.802 4.702 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.591 -7.888 5.354 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.632 -9.662 5.218 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.332 -8.654 3.928 1.00 0.00 H new ATOM 186 N ALA A 15 1.838 -7.136 2.227 1.00 0.00 N ATOM 187 CA ALA A 15 1.726 -5.941 1.396 1.00 0.00 C ATOM 188 C ALA A 15 0.439 -5.964 0.571 1.00 0.00 C ATOM 189 O ALA A 15 -0.143 -4.917 0.281 1.00 0.00 O ATOM 190 CB ALA A 15 2.938 -5.811 0.488 1.00 0.00 C ATOM 0 H ALA A 15 2.616 -7.748 1.981 1.00 0.00 H new ATOM 0 HA ALA A 15 1.689 -5.073 2.055 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.839 -4.915 -0.125 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.841 -5.738 1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.005 -6.687 -0.158 1.00 0.00 H new ATOM 196 N ASP A 16 -0.006 -7.163 0.214 1.00 0.00 N ATOM 197 CA ASP A 16 -1.223 -7.338 -0.573 1.00 0.00 C ATOM 198 C ASP A 16 -2.443 -6.918 0.231 1.00 0.00 C ATOM 199 O ASP A 16 -3.408 -6.381 -0.316 1.00 0.00 O ATOM 200 CB ASP A 16 -1.380 -8.793 -1.016 1.00 0.00 C ATOM 201 CG ASP A 16 -1.795 -8.906 -2.470 1.00 0.00 C ATOM 202 OD1 ASP A 16 -3.010 -8.844 -2.750 1.00 0.00 O ATOM 203 OD2 ASP A 16 -0.917 -9.059 -3.340 1.00 0.00 O ATOM 0 H ASP A 16 0.462 -8.036 0.459 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.142 -6.707 -1.458 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.438 -9.320 -0.867 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.123 -9.284 -0.388 1.00 0.00 H new ATOM 208 N ALA A 17 -2.396 -7.166 1.535 1.00 0.00 N ATOM 209 CA ALA A 17 -3.464 -6.751 2.433 1.00 0.00 C ATOM 210 C ALA A 17 -3.565 -5.233 2.463 1.00 0.00 C ATOM 211 O ALA A 17 -4.654 -4.675 2.567 1.00 0.00 O ATOM 212 CB ALA A 17 -3.233 -7.297 3.836 1.00 0.00 C ATOM 0 H ALA A 17 -1.627 -7.654 1.994 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.404 -7.158 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.043 -6.974 4.490 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.205 -8.386 3.803 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.285 -6.922 4.221 1.00 0.00 H new ATOM 218 N LEU A 18 -2.420 -4.571 2.351 1.00 0.00 N ATOM 219 CA LEU A 18 -2.383 -3.117 2.315 1.00 0.00 C ATOM 220 C LEU A 18 -2.978 -2.615 1.010 1.00 0.00 C ATOM 221 O LEU A 18 -3.781 -1.684 1.005 1.00 0.00 O ATOM 222 CB LEU A 18 -0.950 -2.614 2.461 1.00 0.00 C ATOM 223 CG LEU A 18 -0.299 -2.880 3.818 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.926 -2.000 3.986 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.287 -2.637 4.950 1.00 0.00 C ATOM 0 H LEU A 18 -1.506 -5.019 2.284 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.972 -2.734 3.148 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.339 -3.078 1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.939 -1.540 2.276 1.00 0.00 H new ATOM 0 HG LEU A 18 0.008 -3.925 3.856 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.384 -2.195 4.955 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.643 -2.220 3.195 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.632 -0.952 3.928 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.801 -2.833 5.906 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.626 -1.602 4.921 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.143 -3.302 4.835 1.00 0.00 H new ATOM 237 N ALA A 19 -2.578 -3.238 -0.092 1.00 0.00 N ATOM 238 CA ALA A 19 -3.136 -2.919 -1.402 1.00 0.00 C ATOM 239 C ALA A 19 -4.655 -3.054 -1.382 1.00 0.00 C ATOM 240 O ALA A 19 -5.372 -2.198 -1.901 1.00 0.00 O ATOM 241 CB ALA A 19 -2.533 -3.820 -2.471 1.00 0.00 C ATOM 0 H ALA A 19 -1.867 -3.969 -0.105 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.886 -1.886 -1.642 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.960 -3.569 -3.442 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.453 -3.676 -2.501 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.754 -4.861 -2.236 1.00 0.00 H new ATOM 247 N ALA A 20 -5.132 -4.127 -0.761 1.00 0.00 N ATOM 248 CA ALA A 20 -6.561 -4.360 -0.613 1.00 0.00 C ATOM 249 C ALA A 20 -7.200 -3.283 0.258 1.00 0.00 C ATOM 250 O ALA A 20 -8.241 -2.729 -0.092 1.00 0.00 O ATOM 251 CB ALA A 20 -6.814 -5.740 -0.023 1.00 0.00 C ATOM 0 H ALA A 20 -4.544 -4.852 -0.350 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.018 -4.313 -1.601 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.887 -5.900 0.082 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.397 -6.500 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.340 -5.810 0.956 1.00 0.00 H new ATOM 257 N ALA A 21 -6.560 -2.984 1.385 1.00 0.00 N ATOM 258 CA ALA A 21 -7.064 -1.984 2.324 1.00 0.00 C ATOM 259 C ALA A 21 -7.147 -0.603 1.678 1.00 0.00 C ATOM 260 O ALA A 21 -8.126 0.122 1.862 1.00 0.00 O ATOM 261 CB ALA A 21 -6.181 -1.934 3.562 1.00 0.00 C ATOM 0 H ALA A 21 -5.685 -3.423 1.672 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.073 -2.277 2.616 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.567 -1.185 4.254 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.179 -2.910 4.047 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.164 -1.671 3.273 1.00 0.00 H new ATOM 267 N LYS A 22 -6.129 -0.252 0.899 1.00 0.00 N ATOM 268 CA LYS A 22 -6.090 1.041 0.232 1.00 0.00 C ATOM 269 C LYS A 22 -7.163 1.110 -0.848 1.00 0.00 C ATOM 270 O LYS A 22 -7.775 2.158 -1.071 1.00 0.00 O ATOM 271 CB LYS A 22 -4.707 1.284 -0.376 1.00 0.00 C ATOM 272 CG LYS A 22 -3.801 2.137 0.498 1.00 0.00 C ATOM 273 CD LYS A 22 -3.152 1.314 1.604 1.00 0.00 C ATOM 274 CE LYS A 22 -1.947 2.020 2.201 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.342 3.192 3.027 1.00 0.00 N ATOM 0 H LYS A 22 -5.321 -0.846 0.715 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.287 1.820 0.969 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.225 0.323 -0.557 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.825 1.769 -1.345 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.027 2.595 -0.118 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.379 2.949 0.939 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.884 1.118 2.388 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.846 0.347 1.205 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.382 1.318 2.814 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.285 2.348 1.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.491 3.645 3.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.859 3.875 2.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.953 2.877 3.807 1.00 0.00 H new ATOM 289 N LYS A 23 -7.389 -0.019 -1.508 1.00 0.00 N ATOM 290 CA LYS A 23 -8.430 -0.120 -2.518 1.00 0.00 C ATOM 291 C LYS A 23 -9.803 -0.005 -1.873 1.00 0.00 C ATOM 292 O LYS A 23 -10.683 0.683 -2.381 1.00 0.00 O ATOM 293 CB LYS A 23 -8.318 -1.447 -3.269 1.00 0.00 C ATOM 294 CG LYS A 23 -8.977 -1.430 -4.637 1.00 0.00 C ATOM 295 CD LYS A 23 -9.166 -2.838 -5.181 1.00 0.00 C ATOM 296 CE LYS A 23 -7.995 -3.256 -6.054 1.00 0.00 C ATOM 297 NZ LYS A 23 -7.633 -4.686 -5.856 1.00 0.00 N ATOM 0 H LYS A 23 -6.862 -0.880 -1.360 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.302 0.697 -3.228 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.264 -1.701 -3.386 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.771 -2.235 -2.667 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.944 -0.932 -4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.367 -0.850 -5.329 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.273 -3.539 -4.353 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.089 -2.886 -5.760 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.246 -3.087 -7.101 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.132 -2.629 -5.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.830 -4.929 -6.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.369 -4.843 -4.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.447 -5.287 -6.097 1.00 0.00 H new ATOM 311 N THR A 24 -9.964 -0.681 -0.744 1.00 0.00 N ATOM 312 CA THR A 24 -11.189 -0.658 0.014 1.00 0.00 C ATOM 313 C THR A 24 -11.514 0.757 0.490 1.00 0.00 C ATOM 314 O THR A 24 -12.669 1.190 0.439 1.00 0.00 O ATOM 315 CB THR A 24 -11.060 -1.620 1.202 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.154 -2.974 0.737 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.124 -1.359 2.239 1.00 0.00 C ATOM 0 H THR A 24 -9.236 -1.264 -0.332 1.00 0.00 H new ATOM 0 HA THR A 24 -12.012 -0.981 -0.624 1.00 0.00 H new ATOM 0 HB THR A 24 -10.089 -1.457 1.669 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.302 -3.241 0.333 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.004 -2.058 3.067 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.029 -0.338 2.609 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.109 -1.492 1.791 1.00 0.00 H new ATOM 325 N ALA A 25 -10.494 1.474 0.938 1.00 0.00 N ATOM 326 CA ALA A 25 -10.656 2.869 1.335 1.00 0.00 C ATOM 327 C ALA A 25 -11.129 3.717 0.158 1.00 0.00 C ATOM 328 O ALA A 25 -12.028 4.545 0.296 1.00 0.00 O ATOM 329 CB ALA A 25 -9.353 3.411 1.893 1.00 0.00 C ATOM 0 H ALA A 25 -9.544 1.115 1.037 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.417 2.919 2.114 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.488 4.452 2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.058 2.825 2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.576 3.345 1.131 1.00 0.00 H new ATOM 335 N ALA A 26 -10.521 3.497 -1.001 1.00 0.00 N ATOM 336 CA ALA A 26 -10.919 4.192 -2.222 1.00 0.00 C ATOM 337 C ALA A 26 -12.345 3.818 -2.611 1.00 0.00 C ATOM 338 O ALA A 26 -13.129 4.669 -3.030 1.00 0.00 O ATOM 339 CB ALA A 26 -9.952 3.872 -3.351 1.00 0.00 C ATOM 0 H ALA A 26 -9.749 2.842 -1.123 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.888 5.266 -2.036 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.261 4.397 -4.255 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.948 4.191 -3.072 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.953 2.798 -3.537 1.00 0.00 H new ATOM 345 N ASP A 27 -12.669 2.542 -2.455 1.00 0.00 N ATOM 346 CA ASP A 27 -14.012 2.037 -2.721 1.00 0.00 C ATOM 347 C ASP A 27 -15.036 2.779 -1.873 1.00 0.00 C ATOM 348 O ASP A 27 -16.036 3.284 -2.385 1.00 0.00 O ATOM 349 CB ASP A 27 -14.076 0.538 -2.421 1.00 0.00 C ATOM 350 CG ASP A 27 -15.211 -0.163 -3.141 1.00 0.00 C ATOM 351 OD1 ASP A 27 -16.387 0.157 -2.871 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.934 -1.059 -3.967 1.00 0.00 O ATOM 0 H ASP A 27 -12.011 1.828 -2.141 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.244 2.202 -3.773 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.131 0.075 -2.707 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.190 0.393 -1.347 1.00 0.00 H new ATOM 357 N ALA A 28 -14.764 2.864 -0.576 1.00 0.00 N ATOM 358 CA ALA A 28 -15.649 3.552 0.355 1.00 0.00 C ATOM 359 C ALA A 28 -15.720 5.046 0.048 1.00 0.00 C ATOM 360 O ALA A 28 -16.769 5.675 0.209 1.00 0.00 O ATOM 361 CB ALA A 28 -15.183 3.331 1.787 1.00 0.00 C ATOM 0 H ALA A 28 -13.932 2.462 -0.144 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.649 3.135 0.239 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.853 3.851 2.472 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.190 2.264 2.011 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.171 3.720 1.905 1.00 0.00 H new ATOM 367 N ALA A 29 -14.602 5.607 -0.399 1.00 0.00 N ATOM 368 CA ALA A 29 -14.538 7.021 -0.748 1.00 0.00 C ATOM 369 C ALA A 29 -15.396 7.316 -1.973 1.00 0.00 C ATOM 370 O ALA A 29 -16.073 8.341 -2.034 1.00 0.00 O ATOM 371 CB ALA A 29 -13.097 7.443 -0.997 1.00 0.00 C ATOM 0 H ALA A 29 -13.725 5.102 -0.528 1.00 0.00 H new ATOM 0 HA ALA A 29 -14.930 7.596 0.091 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.067 8.501 -1.256 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.507 7.274 -0.096 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.683 6.857 -1.817 1.00 0.00 H new ATOM 377 N ALA A 30 -15.373 6.406 -2.939 1.00 0.00 N ATOM 378 CA ALA A 30 -16.159 6.563 -4.157 1.00 0.00 C ATOM 379 C ALA A 30 -17.633 6.262 -3.903 1.00 0.00 C ATOM 380 O ALA A 30 -18.505 6.664 -4.676 1.00 0.00 O ATOM 381 CB ALA A 30 -15.615 5.666 -5.253 1.00 0.00 C ATOM 0 H ALA A 30 -14.818 5.551 -2.903 1.00 0.00 H new ATOM 0 HA ALA A 30 -16.080 7.601 -4.481 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -16.211 5.793 -6.157 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -14.579 5.933 -5.461 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.664 4.626 -4.930 1.00 0.00 H new ATOM 387 N ALA A 31 -17.903 5.550 -2.813 1.00 0.00 N ATOM 388 CA ALA A 31 -19.273 5.243 -2.412 1.00 0.00 C ATOM 389 C ALA A 31 -19.955 6.475 -1.846 1.00 0.00 C ATOM 390 O ALA A 31 -21.180 6.542 -1.745 1.00 0.00 O ATOM 391 CB ALA A 31 -19.296 4.104 -1.401 1.00 0.00 C ATOM 0 H ALA A 31 -17.189 5.174 -2.189 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.823 4.924 -3.297 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.326 3.892 -1.116 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.852 3.214 -1.846 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.726 4.391 -0.517 1.00 0.00 H new ATOM 397 N ALA A 32 -19.143 7.448 -1.497 1.00 0.00 N ATOM 398 CA ALA A 32 -19.625 8.706 -0.954 1.00 0.00 C ATOM 399 C ALA A 32 -19.627 9.783 -2.034 1.00 0.00 C ATOM 400 O ALA A 32 -19.229 10.924 -1.793 1.00 0.00 O ATOM 401 CB ALA A 32 -18.773 9.128 0.232 1.00 0.00 C ATOM 0 H ALA A 32 -18.128 7.393 -1.580 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.649 8.571 -0.607 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -19.145 10.072 0.630 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.824 8.363 1.007 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.739 9.252 -0.089 1.00 0.00 H new ATOM 407 N ALA A 33 -20.063 9.404 -3.230 1.00 0.00 N ATOM 408 CA ALA A 33 -20.127 10.329 -4.353 1.00 0.00 C ATOM 409 C ALA A 33 -21.171 11.403 -4.091 1.00 0.00 C ATOM 410 O ALA A 33 -20.908 12.594 -4.246 1.00 0.00 O ATOM 411 CB ALA A 33 -20.447 9.580 -5.638 1.00 0.00 C ATOM 0 H ALA A 33 -20.378 8.458 -3.446 1.00 0.00 H new ATOM 0 HA ALA A 33 -19.155 10.809 -4.466 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -20.492 10.285 -6.468 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.670 8.840 -5.831 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.409 9.078 -5.536 1.00 0.00 H new ATOM 417 N ALA A 34 -22.351 10.970 -3.682 1.00 0.00 N ATOM 418 CA ALA A 34 -23.422 11.887 -3.335 1.00 0.00 C ATOM 419 C ALA A 34 -23.681 11.843 -1.835 1.00 0.00 C ATOM 420 O ALA A 34 -24.750 11.428 -1.384 1.00 0.00 O ATOM 421 CB ALA A 34 -24.682 11.546 -4.117 1.00 0.00 C ATOM 0 H ALA A 34 -22.592 9.984 -3.582 1.00 0.00 H new ATOM 0 HA ALA A 34 -23.123 12.901 -3.601 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -25.477 12.241 -3.847 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -24.479 11.623 -5.185 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -24.994 10.529 -3.880 1.00 0.00 H new ATOM 427 N ALA A 35 -22.681 12.253 -1.068 1.00 0.00 N ATOM 428 CA ALA A 35 -22.785 12.269 0.381 1.00 0.00 C ATOM 429 C ALA A 35 -23.157 13.663 0.866 1.00 0.00 C ATOM 430 O ALA A 35 -23.037 13.933 2.078 1.00 0.00 O ATOM 431 CB ALA A 35 -21.478 11.809 1.011 1.00 0.00 C ATOM 432 OXT ALA A 35 -23.584 14.485 0.029 1.00 0.00 O ATOM 0 H ALA A 35 -21.785 12.580 -1.429 1.00 0.00 H new ATOM 0 HA ALA A 35 -23.571 11.578 0.685 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -21.572 11.826 2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -21.253 10.794 0.682 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -20.672 12.476 0.706 1.00 0.00 H new TER 438 ALA A 35