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= 0.072 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -1.08 K(o=-1.1,f=-4!) USER MOD Single : A 12 LYS NZ :NH3+ -141:sc= 1.19 (180deg=-0.69) USER MOD Single : A 13 THR OG1 : rot 89:sc= 1.24 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= 0.102 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.871 -10.168 8.718 1.00 0.00 N ATOM 2 CA GLY A 1 25.451 -8.809 8.788 1.00 0.00 C ATOM 3 C GLY A 1 24.704 -7.814 7.924 1.00 0.00 C ATOM 4 O GLY A 1 23.507 -7.597 8.115 1.00 0.00 O ATOM 0 H1 GLY A 1 25.418 -10.811 9.326 1.00 0.00 H new ATOM 0 H2 GLY A 1 23.883 -10.141 9.042 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.904 -10.509 7.736 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.441 -8.466 9.823 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.494 -8.846 8.474 1.00 0.00 H new ATOM 10 N SER A 2 25.406 -7.236 6.950 1.00 0.00 N ATOM 11 CA SER A 2 24.853 -6.179 6.105 1.00 0.00 C ATOM 12 C SER A 2 23.842 -6.715 5.088 1.00 0.00 C ATOM 13 O SER A 2 23.251 -5.948 4.329 1.00 0.00 O ATOM 14 CB SER A 2 25.986 -5.459 5.378 1.00 0.00 C ATOM 15 OG SER A 2 27.237 -5.717 6.000 1.00 0.00 O ATOM 0 H SER A 2 26.369 -7.486 6.725 1.00 0.00 H new ATOM 0 HA SER A 2 24.321 -5.484 6.755 1.00 0.00 H new ATOM 0 HB2 SER A 2 26.019 -5.784 4.338 1.00 0.00 H new ATOM 0 HB3 SER A 2 25.794 -4.386 5.371 1.00 0.00 H new ATOM 0 HG SER A 2 27.947 -5.246 5.515 1.00 0.00 H new ATOM 21 N MET A 3 23.667 -8.029 5.055 1.00 0.00 N ATOM 22 CA MET A 3 22.669 -8.641 4.189 1.00 0.00 C ATOM 23 C MET A 3 21.734 -9.519 5.010 1.00 0.00 C ATOM 24 O MET A 3 22.149 -10.527 5.585 1.00 0.00 O ATOM 25 CB MET A 3 23.327 -9.453 3.065 1.00 0.00 C ATOM 26 CG MET A 3 24.413 -10.407 3.534 1.00 0.00 C ATOM 27 SD MET A 3 24.903 -11.576 2.252 1.00 0.00 S ATOM 28 CE MET A 3 26.567 -11.007 1.904 1.00 0.00 C ATOM 0 H MET A 3 24.202 -8.691 5.617 1.00 0.00 H new ATOM 0 HA MET A 3 22.088 -7.845 3.723 1.00 0.00 H new ATOM 0 HB2 MET A 3 22.557 -10.025 2.547 1.00 0.00 H new ATOM 0 HB3 MET A 3 23.755 -8.763 2.338 1.00 0.00 H new ATOM 0 HG2 MET A 3 25.284 -9.834 3.851 1.00 0.00 H new ATOM 0 HG3 MET A 3 24.058 -10.956 4.406 1.00 0.00 H new ATOM 0 HE1 MET A 3 27.010 -11.631 1.127 1.00 0.00 H new ATOM 0 HE2 MET A 3 26.534 -9.972 1.563 1.00 0.00 H new ATOM 0 HE3 MET A 3 27.170 -11.072 2.809 1.00 0.00 H new ATOM 38 N ASN A 4 20.476 -9.118 5.083 1.00 0.00 N ATOM 39 CA ASN A 4 19.498 -9.818 5.902 1.00 0.00 C ATOM 40 C ASN A 4 18.385 -10.401 5.042 1.00 0.00 C ATOM 41 O ASN A 4 17.675 -9.668 4.356 1.00 0.00 O ATOM 42 CB ASN A 4 18.904 -8.871 6.943 1.00 0.00 C ATOM 43 CG ASN A 4 18.887 -9.470 8.336 1.00 0.00 C ATOM 44 OD1 ASN A 4 18.122 -10.390 8.617 1.00 0.00 O ATOM 45 ND2 ASN A 4 19.731 -8.949 9.218 1.00 0.00 N ATOM 0 H ASN A 4 20.106 -8.309 4.584 1.00 0.00 H new ATOM 0 HA ASN A 4 20.008 -10.636 6.410 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.480 -7.945 6.957 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.887 -8.609 6.652 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.761 -9.312 10.171 1.00 0.00 H new ATOM 0 HD22 ASN A 4 20.349 -8.186 8.943 1.00 0.00 H new ATOM 52 N ALA A 5 18.232 -11.712 5.091 1.00 0.00 N ATOM 53 CA ALA A 5 17.190 -12.392 4.330 1.00 0.00 C ATOM 54 C ALA A 5 15.798 -12.165 4.946 1.00 0.00 C ATOM 55 O ALA A 5 14.866 -11.792 4.229 1.00 0.00 O ATOM 56 CB ALA A 5 17.500 -13.878 4.206 1.00 0.00 C ATOM 0 H ALA A 5 18.817 -12.332 5.651 1.00 0.00 H new ATOM 0 HA ALA A 5 17.174 -11.961 3.329 1.00 0.00 H new ATOM 0 HB1 ALA A 5 16.711 -14.368 3.635 1.00 0.00 H new ATOM 0 HB2 ALA A 5 18.453 -14.009 3.694 1.00 0.00 H new ATOM 0 HB3 ALA A 5 17.558 -14.322 5.200 1.00 0.00 H new ATOM 62 N PRO A 6 15.623 -12.375 6.279 1.00 0.00 N ATOM 63 CA PRO A 6 14.333 -12.130 6.952 1.00 0.00 C ATOM 64 C PRO A 6 13.819 -10.706 6.749 1.00 0.00 C ATOM 65 O PRO A 6 12.616 -10.448 6.848 1.00 0.00 O ATOM 66 CB PRO A 6 14.643 -12.372 8.429 1.00 0.00 C ATOM 67 CG PRO A 6 15.812 -13.288 8.424 1.00 0.00 C ATOM 68 CD PRO A 6 16.630 -12.897 7.228 1.00 0.00 C ATOM 0 HA PRO A 6 13.549 -12.773 6.553 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.873 -11.439 8.943 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.792 -12.818 8.944 1.00 0.00 H new ATOM 0 HG2 PRO A 6 16.390 -13.190 9.343 1.00 0.00 H new ATOM 0 HG3 PRO A 6 15.494 -14.328 8.357 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.374 -12.141 7.480 1.00 0.00 H new ATOM 0 HD3 PRO A 6 17.169 -13.749 6.814 1.00 0.00 H new ATOM 76 N ALA A 7 14.734 -9.783 6.467 1.00 0.00 N ATOM 77 CA ALA A 7 14.374 -8.394 6.216 1.00 0.00 C ATOM 78 C ALA A 7 13.512 -8.279 4.966 1.00 0.00 C ATOM 79 O ALA A 7 12.563 -7.500 4.925 1.00 0.00 O ATOM 80 CB ALA A 7 15.619 -7.531 6.085 1.00 0.00 C ATOM 0 H ALA A 7 15.734 -9.975 6.407 1.00 0.00 H new ATOM 0 HA ALA A 7 13.795 -8.035 7.067 1.00 0.00 H new ATOM 0 HB1 ALA A 7 15.327 -6.498 5.898 1.00 0.00 H new ATOM 0 HB2 ALA A 7 16.197 -7.584 7.008 1.00 0.00 H new ATOM 0 HB3 ALA A 7 16.227 -7.892 5.255 1.00 0.00 H new ATOM 86 N ARG A 8 13.837 -9.076 3.956 1.00 0.00 N ATOM 87 CA ARG A 8 13.066 -9.094 2.720 1.00 0.00 C ATOM 88 C ARG A 8 11.679 -9.665 2.980 1.00 0.00 C ATOM 89 O ARG A 8 10.677 -9.140 2.494 1.00 0.00 O ATOM 90 CB ARG A 8 13.789 -9.925 1.655 1.00 0.00 C ATOM 91 CG ARG A 8 12.896 -10.384 0.508 1.00 0.00 C ATOM 92 CD ARG A 8 12.843 -9.350 -0.606 1.00 0.00 C ATOM 93 NE ARG A 8 14.168 -9.079 -1.163 1.00 0.00 N ATOM 94 CZ ARG A 8 14.757 -9.835 -2.090 1.00 0.00 C ATOM 95 NH1 ARG A 8 14.119 -10.881 -2.599 1.00 0.00 N ATOM 96 NH2 ARG A 8 15.976 -9.535 -2.513 1.00 0.00 N ATOM 0 H ARG A 8 14.629 -9.718 3.969 1.00 0.00 H new ATOM 0 HA ARG A 8 12.964 -8.072 2.354 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.611 -9.337 1.247 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.229 -10.801 2.131 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.268 -11.329 0.111 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.889 -10.570 0.882 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.182 -9.703 -1.397 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.415 -8.424 -0.222 1.00 0.00 H new ATOM 0 HE ARG A 8 14.673 -8.261 -0.821 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.177 -11.108 -2.281 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.571 -11.458 -3.308 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.464 -8.726 -2.130 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.426 -10.113 -3.222 1.00 0.00 H new ATOM 110 N ALA A 9 11.637 -10.733 3.769 1.00 0.00 N ATOM 111 CA ALA A 9 10.384 -11.406 4.094 1.00 0.00 C ATOM 112 C ALA A 9 9.447 -10.490 4.872 1.00 0.00 C ATOM 113 O ALA A 9 8.228 -10.663 4.846 1.00 0.00 O ATOM 114 CB ALA A 9 10.656 -12.676 4.888 1.00 0.00 C ATOM 0 H ALA A 9 12.461 -11.154 4.198 1.00 0.00 H new ATOM 0 HA ALA A 9 9.894 -11.670 3.157 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.712 -13.167 5.123 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.278 -13.349 4.297 1.00 0.00 H new ATOM 0 HB3 ALA A 9 11.174 -12.423 5.813 1.00 0.00 H new ATOM 120 N ALA A 10 10.020 -9.524 5.571 1.00 0.00 N ATOM 121 CA ALA A 10 9.233 -8.563 6.320 1.00 0.00 C ATOM 122 C ALA A 10 8.845 -7.376 5.443 1.00 0.00 C ATOM 123 O ALA A 10 7.662 -7.101 5.244 1.00 0.00 O ATOM 124 CB ALA A 10 10.007 -8.092 7.542 1.00 0.00 C ATOM 0 H ALA A 10 11.029 -9.386 5.634 1.00 0.00 H new ATOM 0 HA ALA A 10 8.317 -9.052 6.651 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.407 -7.371 8.097 1.00 0.00 H new ATOM 0 HB2 ALA A 10 10.232 -8.946 8.181 1.00 0.00 H new ATOM 0 HB3 ALA A 10 10.938 -7.622 7.224 1.00 0.00 H new ATOM 130 N ALA A 11 9.852 -6.708 4.886 1.00 0.00 N ATOM 131 CA ALA A 11 9.650 -5.466 4.143 1.00 0.00 C ATOM 132 C ALA A 11 8.773 -5.657 2.908 1.00 0.00 C ATOM 133 O ALA A 11 7.841 -4.881 2.677 1.00 0.00 O ATOM 134 CB ALA A 11 10.991 -4.874 3.739 1.00 0.00 C ATOM 0 H ALA A 11 10.825 -7.009 4.936 1.00 0.00 H new ATOM 0 HA ALA A 11 9.127 -4.779 4.808 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.829 -3.949 3.186 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.580 -4.664 4.632 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.527 -5.584 3.109 1.00 0.00 H new ATOM 140 N LYS A 12 9.068 -6.687 2.118 1.00 0.00 N ATOM 141 CA LYS A 12 8.349 -6.920 0.868 1.00 0.00 C ATOM 142 C LYS A 12 6.876 -7.192 1.133 1.00 0.00 C ATOM 143 O LYS A 12 6.002 -6.589 0.511 1.00 0.00 O ATOM 144 CB LYS A 12 8.963 -8.093 0.096 1.00 0.00 C ATOM 145 CG LYS A 12 8.430 -8.231 -1.321 1.00 0.00 C ATOM 146 CD LYS A 12 7.988 -9.657 -1.618 1.00 0.00 C ATOM 147 CE LYS A 12 6.523 -9.876 -1.269 1.00 0.00 C ATOM 148 NZ LYS A 12 5.700 -10.180 -2.470 1.00 0.00 N ATOM 0 H LYS A 12 9.797 -7.371 2.320 1.00 0.00 H new ATOM 0 HA LYS A 12 8.436 -6.018 0.263 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.045 -7.966 0.058 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.769 -9.017 0.640 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.589 -7.552 -1.461 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.202 -7.933 -2.031 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.147 -9.875 -2.674 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.605 -10.355 -1.052 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.440 -10.696 -0.556 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.131 -8.985 -0.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.779 -9.704 -2.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.191 -9.842 -3.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.553 -11.207 -2.539 1.00 0.00 H new ATOM 162 N THR A 13 6.608 -8.094 2.066 1.00 0.00 N ATOM 163 CA THR A 13 5.245 -8.480 2.390 1.00 0.00 C ATOM 164 C THR A 13 4.485 -7.349 3.086 1.00 0.00 C ATOM 165 O THR A 13 3.261 -7.260 2.976 1.00 0.00 O ATOM 166 CB THR A 13 5.241 -9.742 3.267 1.00 0.00 C ATOM 167 OG1 THR A 13 6.402 -10.529 2.966 1.00 0.00 O ATOM 168 CG2 THR A 13 3.989 -10.571 3.027 1.00 0.00 C ATOM 0 H THR A 13 7.322 -8.574 2.614 1.00 0.00 H new ATOM 0 HA THR A 13 4.732 -8.695 1.452 1.00 0.00 H new ATOM 0 HB THR A 13 5.254 -9.438 4.314 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.146 -10.245 3.537 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.013 -11.458 3.661 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.107 -9.977 3.267 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.948 -10.874 1.981 1.00 0.00 H new ATOM 176 N ALA A 14 5.212 -6.483 3.786 1.00 0.00 N ATOM 177 CA ALA A 14 4.606 -5.325 4.430 1.00 0.00 C ATOM 178 C ALA A 14 4.105 -4.335 3.384 1.00 0.00 C ATOM 179 O ALA A 14 2.958 -3.888 3.431 1.00 0.00 O ATOM 180 CB ALA A 14 5.604 -4.656 5.363 1.00 0.00 C ATOM 0 H ALA A 14 6.220 -6.562 3.921 1.00 0.00 H new ATOM 0 HA ALA A 14 3.754 -5.662 5.020 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.137 -3.793 5.837 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.917 -5.365 6.129 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.474 -4.330 4.792 1.00 0.00 H new ATOM 186 N ALA A 15 4.971 -4.008 2.427 1.00 0.00 N ATOM 187 CA ALA A 15 4.601 -3.114 1.334 1.00 0.00 C ATOM 188 C ALA A 15 3.522 -3.756 0.468 1.00 0.00 C ATOM 189 O ALA A 15 2.609 -3.081 -0.012 1.00 0.00 O ATOM 190 CB ALA A 15 5.822 -2.764 0.496 1.00 0.00 C ATOM 0 H ALA A 15 5.932 -4.348 2.387 1.00 0.00 H new ATOM 0 HA ALA A 15 4.201 -2.193 1.758 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.528 -2.097 -0.314 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.564 -2.269 1.123 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.250 -3.675 0.078 1.00 0.00 H new ATOM 196 N ASP A 16 3.642 -5.069 0.286 1.00 0.00 N ATOM 197 CA ASP A 16 2.660 -5.852 -0.462 1.00 0.00 C ATOM 198 C ASP A 16 1.278 -5.710 0.166 1.00 0.00 C ATOM 199 O ASP A 16 0.285 -5.465 -0.525 1.00 0.00 O ATOM 200 CB ASP A 16 3.072 -7.329 -0.477 1.00 0.00 C ATOM 201 CG ASP A 16 2.768 -8.014 -1.791 1.00 0.00 C ATOM 202 OD1 ASP A 16 1.576 -8.161 -2.130 1.00 0.00 O ATOM 203 OD2 ASP A 16 3.721 -8.422 -2.488 1.00 0.00 O ATOM 0 H ASP A 16 4.420 -5.619 0.651 1.00 0.00 H new ATOM 0 HA ASP A 16 2.622 -5.478 -1.485 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.140 -7.405 -0.273 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.556 -7.853 0.327 1.00 0.00 H new ATOM 208 N ALA A 17 1.232 -5.847 1.487 1.00 0.00 N ATOM 209 CA ALA A 17 -0.013 -5.746 2.231 1.00 0.00 C ATOM 210 C ALA A 17 -0.598 -4.346 2.126 1.00 0.00 C ATOM 211 O ALA A 17 -1.789 -4.183 1.874 1.00 0.00 O ATOM 212 CB ALA A 17 0.213 -6.115 3.690 1.00 0.00 C ATOM 0 H ALA A 17 2.051 -6.030 2.066 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.726 -6.446 1.796 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.727 -6.035 4.235 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.583 -7.138 3.753 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.945 -5.436 4.128 1.00 0.00 H new ATOM 218 N LEU A 18 0.253 -3.344 2.304 1.00 0.00 N ATOM 219 CA LEU A 18 -0.174 -1.950 2.265 1.00 0.00 C ATOM 220 C LEU A 18 -0.831 -1.612 0.926 1.00 0.00 C ATOM 221 O LEU A 18 -1.879 -0.961 0.881 1.00 0.00 O ATOM 222 CB LEU A 18 1.028 -1.034 2.514 1.00 0.00 C ATOM 223 CG LEU A 18 0.861 0.414 2.053 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.762 1.349 3.248 1.00 0.00 C ATOM 225 CD2 LEU A 18 2.014 0.823 1.149 1.00 0.00 C ATOM 0 H LEU A 18 1.250 -3.472 2.478 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.915 -1.794 3.049 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.247 -1.034 3.582 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.896 -1.459 2.011 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.065 0.487 1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.644 2.375 2.899 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.098 1.071 3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.670 1.272 3.846 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.878 1.857 0.831 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.954 0.732 1.694 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.038 0.174 0.274 1.00 0.00 H new ATOM 237 N ALA A 19 -0.219 -2.069 -0.158 1.00 0.00 N ATOM 238 CA ALA A 19 -0.717 -1.783 -1.496 1.00 0.00 C ATOM 239 C ALA A 19 -2.064 -2.454 -1.740 1.00 0.00 C ATOM 240 O ALA A 19 -2.972 -1.855 -2.324 1.00 0.00 O ATOM 241 CB ALA A 19 0.295 -2.227 -2.540 1.00 0.00 C ATOM 0 H ALA A 19 0.625 -2.641 -0.136 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.861 -0.706 -1.580 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.090 -2.008 -3.536 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.233 -1.693 -2.387 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.468 -3.299 -2.446 1.00 0.00 H new ATOM 247 N ALA A 20 -2.190 -3.695 -1.286 1.00 0.00 N ATOM 248 CA ALA A 20 -3.412 -4.465 -1.477 1.00 0.00 C ATOM 249 C ALA A 20 -4.530 -3.966 -0.568 1.00 0.00 C ATOM 250 O ALA A 20 -5.651 -3.735 -1.021 1.00 0.00 O ATOM 251 CB ALA A 20 -3.147 -5.943 -1.230 1.00 0.00 C ATOM 0 H ALA A 20 -1.456 -4.191 -0.780 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.736 -4.331 -2.509 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.068 -6.507 -1.376 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.389 -6.298 -1.928 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.794 -6.084 -0.209 1.00 0.00 H new ATOM 257 N ALA A 21 -4.206 -3.776 0.706 1.00 0.00 N ATOM 258 CA ALA A 21 -5.189 -3.377 1.712 1.00 0.00 C ATOM 259 C ALA A 21 -5.842 -2.043 1.373 1.00 0.00 C ATOM 260 O ALA A 21 -6.987 -1.791 1.751 1.00 0.00 O ATOM 261 CB ALA A 21 -4.538 -3.304 3.086 1.00 0.00 C ATOM 0 H ALA A 21 -3.261 -3.893 1.071 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.972 -4.136 1.721 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.281 -3.006 3.825 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.135 -4.282 3.350 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.731 -2.572 3.068 1.00 0.00 H new ATOM 267 N LYS A 22 -5.112 -1.188 0.664 1.00 0.00 N ATOM 268 CA LYS A 22 -5.634 0.111 0.260 1.00 0.00 C ATOM 269 C LYS A 22 -6.870 -0.050 -0.624 1.00 0.00 C ATOM 270 O LYS A 22 -7.829 0.714 -0.514 1.00 0.00 O ATOM 271 CB LYS A 22 -4.559 0.905 -0.484 1.00 0.00 C ATOM 272 CG LYS A 22 -4.322 2.295 0.082 1.00 0.00 C ATOM 273 CD LYS A 22 -3.998 2.245 1.565 1.00 0.00 C ATOM 274 CE LYS A 22 -3.243 3.487 2.011 1.00 0.00 C ATOM 275 NZ LYS A 22 -4.097 4.399 2.814 1.00 0.00 N ATOM 0 H LYS A 22 -4.157 -1.372 0.358 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.922 0.656 1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.623 0.347 -0.456 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.846 0.993 -1.532 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.502 2.772 -0.455 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.208 2.910 -0.077 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.921 2.153 2.138 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.401 1.358 1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.375 3.191 2.600 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.869 4.018 1.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.544 5.233 3.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.913 4.702 2.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.434 3.902 3.663 1.00 0.00 H new ATOM 289 N LYS A 23 -6.844 -1.058 -1.487 1.00 0.00 N ATOM 290 CA LYS A 23 -7.955 -1.317 -2.396 1.00 0.00 C ATOM 291 C LYS A 23 -9.130 -1.922 -1.640 1.00 0.00 C ATOM 292 O LYS A 23 -10.280 -1.532 -1.839 1.00 0.00 O ATOM 293 CB LYS A 23 -7.519 -2.258 -3.521 1.00 0.00 C ATOM 294 CG LYS A 23 -6.140 -1.951 -4.070 1.00 0.00 C ATOM 295 CD LYS A 23 -6.146 -1.894 -5.586 1.00 0.00 C ATOM 296 CE LYS A 23 -5.855 -0.493 -6.091 1.00 0.00 C ATOM 297 NZ LYS A 23 -7.041 0.117 -6.743 1.00 0.00 N ATOM 0 H LYS A 23 -6.065 -1.710 -1.577 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.267 -0.368 -2.833 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.534 -3.283 -3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.245 -2.201 -4.332 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.792 -0.999 -3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.436 -2.713 -3.736 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.402 -2.586 -5.980 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.116 -2.222 -5.960 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.536 0.134 -5.259 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.028 -0.527 -6.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.802 1.073 -7.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.331 -0.467 -7.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.823 0.173 -6.059 1.00 0.00 H new ATOM 311 N THR A 24 -8.829 -2.869 -0.763 1.00 0.00 N ATOM 312 CA THR A 24 -9.849 -3.529 0.037 1.00 0.00 C ATOM 313 C THR A 24 -10.509 -2.544 0.999 1.00 0.00 C ATOM 314 O THR A 24 -11.697 -2.659 1.304 1.00 0.00 O ATOM 315 CB THR A 24 -9.239 -4.705 0.817 1.00 0.00 C ATOM 316 OG1 THR A 24 -7.998 -5.085 0.200 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.190 -5.894 0.841 1.00 0.00 C ATOM 0 H THR A 24 -7.880 -3.199 -0.587 1.00 0.00 H new ATOM 0 HA THR A 24 -10.614 -3.913 -0.638 1.00 0.00 H new ATOM 0 HB THR A 24 -9.063 -4.392 1.846 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.603 -5.834 0.694 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.735 -6.713 1.399 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.124 -5.603 1.321 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.392 -6.219 -0.180 1.00 0.00 H new ATOM 325 N ALA A 25 -9.738 -1.562 1.458 1.00 0.00 N ATOM 326 CA ALA A 25 -10.262 -0.507 2.315 1.00 0.00 C ATOM 327 C ALA A 25 -11.364 0.270 1.605 1.00 0.00 C ATOM 328 O ALA A 25 -12.412 0.552 2.185 1.00 0.00 O ATOM 329 CB ALA A 25 -9.143 0.434 2.735 1.00 0.00 C ATOM 0 H ALA A 25 -8.743 -1.477 1.248 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.688 -0.970 3.205 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.548 1.218 3.375 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.384 -0.125 3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.695 0.884 1.849 1.00 0.00 H new ATOM 335 N ALA A 26 -11.122 0.594 0.340 1.00 0.00 N ATOM 336 CA ALA A 26 -12.088 1.330 -0.463 1.00 0.00 C ATOM 337 C ALA A 26 -13.346 0.501 -0.695 1.00 0.00 C ATOM 338 O ALA A 26 -14.461 1.022 -0.654 1.00 0.00 O ATOM 339 CB ALA A 26 -11.468 1.741 -1.788 1.00 0.00 C ATOM 0 H ALA A 26 -10.261 0.357 -0.152 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.372 2.230 0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.202 2.290 -2.378 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.602 2.376 -1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.155 0.851 -2.335 1.00 0.00 H new ATOM 345 N ASP A 27 -13.155 -0.794 -0.918 1.00 0.00 N ATOM 346 CA ASP A 27 -14.268 -1.711 -1.151 1.00 0.00 C ATOM 347 C ASP A 27 -15.097 -1.887 0.119 1.00 0.00 C ATOM 348 O ASP A 27 -16.320 -2.004 0.065 1.00 0.00 O ATOM 349 CB ASP A 27 -13.739 -3.063 -1.627 1.00 0.00 C ATOM 350 CG ASP A 27 -14.817 -4.126 -1.684 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.704 -4.042 -2.561 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.771 -5.062 -0.858 1.00 0.00 O ATOM 0 H ASP A 27 -12.236 -1.236 -0.943 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.910 -1.288 -1.923 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.296 -2.947 -2.616 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.944 -3.393 -0.958 1.00 0.00 H new ATOM 357 N ALA A 28 -14.423 -1.892 1.264 1.00 0.00 N ATOM 358 CA ALA A 28 -15.096 -2.001 2.557 1.00 0.00 C ATOM 359 C ALA A 28 -16.059 -0.837 2.777 1.00 0.00 C ATOM 360 O ALA A 28 -17.070 -0.975 3.465 1.00 0.00 O ATOM 361 CB ALA A 28 -14.078 -2.065 3.679 1.00 0.00 C ATOM 0 H ALA A 28 -13.407 -1.822 1.325 1.00 0.00 H new ATOM 0 HA ALA A 28 -15.677 -2.923 2.558 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -14.595 -2.146 4.635 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -13.436 -2.935 3.539 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -13.470 -1.160 3.671 1.00 0.00 H new ATOM 367 N ALA A 29 -15.749 0.305 2.174 1.00 0.00 N ATOM 368 CA ALA A 29 -16.608 1.477 2.269 1.00 0.00 C ATOM 369 C ALA A 29 -17.933 1.237 1.553 1.00 0.00 C ATOM 370 O ALA A 29 -18.956 1.822 1.909 1.00 0.00 O ATOM 371 CB ALA A 29 -15.911 2.700 1.694 1.00 0.00 C ATOM 0 H ALA A 29 -14.908 0.443 1.614 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.815 1.659 3.323 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -16.569 3.565 1.774 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.993 2.890 2.249 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -15.671 2.523 0.646 1.00 0.00 H new ATOM 377 N ALA A 30 -17.906 0.377 0.543 1.00 0.00 N ATOM 378 CA ALA A 30 -19.115 0.012 -0.179 1.00 0.00 C ATOM 379 C ALA A 30 -19.930 -0.986 0.636 1.00 0.00 C ATOM 380 O ALA A 30 -21.161 -0.988 0.598 1.00 0.00 O ATOM 381 CB ALA A 30 -18.768 -0.564 -1.543 1.00 0.00 C ATOM 0 H ALA A 30 -17.059 -0.080 0.206 1.00 0.00 H new ATOM 0 HA ALA A 30 -19.716 0.908 -0.332 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -19.685 -0.831 -2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -18.220 0.179 -2.123 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -18.150 -1.453 -1.416 1.00 0.00 H new ATOM 387 N ALA A 31 -19.232 -1.832 1.381 1.00 0.00 N ATOM 388 CA ALA A 31 -19.883 -2.783 2.267 1.00 0.00 C ATOM 389 C ALA A 31 -20.584 -2.047 3.403 1.00 0.00 C ATOM 390 O ALA A 31 -21.782 -2.218 3.624 1.00 0.00 O ATOM 391 CB ALA A 31 -18.871 -3.777 2.815 1.00 0.00 C ATOM 0 H ALA A 31 -18.213 -1.878 1.388 1.00 0.00 H new ATOM 0 HA ALA A 31 -20.631 -3.336 1.699 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -19.375 -4.482 3.476 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.410 -4.320 1.990 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.101 -3.243 3.372 1.00 0.00 H new ATOM 397 N ALA A 32 -19.837 -1.192 4.091 1.00 0.00 N ATOM 398 CA ALA A 32 -20.372 -0.412 5.200 1.00 0.00 C ATOM 399 C ALA A 32 -21.045 0.867 4.702 1.00 0.00 C ATOM 400 O ALA A 32 -20.912 1.934 5.305 1.00 0.00 O ATOM 401 CB ALA A 32 -19.262 -0.082 6.189 1.00 0.00 C ATOM 0 H ALA A 32 -18.850 -1.021 3.898 1.00 0.00 H new ATOM 0 HA ALA A 32 -21.130 -1.011 5.705 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -19.671 0.501 7.014 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.833 -1.006 6.576 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -18.487 0.496 5.686 1.00 0.00 H new ATOM 407 N ALA A 33 -21.770 0.752 3.594 1.00 0.00 N ATOM 408 CA ALA A 33 -22.533 1.871 3.057 1.00 0.00 C ATOM 409 C ALA A 33 -23.773 2.096 3.902 1.00 0.00 C ATOM 410 O ALA A 33 -24.308 3.202 3.976 1.00 0.00 O ATOM 411 CB ALA A 33 -22.917 1.610 1.611 1.00 0.00 C ATOM 0 H ALA A 33 -21.845 -0.108 3.050 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.914 2.768 3.087 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -23.486 2.457 1.227 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -22.015 1.478 1.013 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -23.526 0.708 1.553 1.00 0.00 H new ATOM 417 N ALA A 34 -24.210 1.028 4.542 1.00 0.00 N ATOM 418 CA ALA A 34 -25.343 1.062 5.445 1.00 0.00 C ATOM 419 C ALA A 34 -25.292 -0.159 6.347 1.00 0.00 C ATOM 420 O ALA A 34 -24.740 -1.189 5.965 1.00 0.00 O ATOM 421 CB ALA A 34 -26.652 1.101 4.666 1.00 0.00 C ATOM 0 H ALA A 34 -23.785 0.106 4.449 1.00 0.00 H new ATOM 0 HA ALA A 34 -25.294 1.965 6.054 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -27.490 1.126 5.363 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -26.675 1.992 4.038 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -26.729 0.213 4.039 1.00 0.00 H new ATOM 427 N ALA A 35 -25.831 -0.040 7.543 1.00 0.00 N ATOM 428 CA ALA A 35 -25.871 -1.163 8.463 1.00 0.00 C ATOM 429 C ALA A 35 -27.296 -1.397 8.939 1.00 0.00 C ATOM 430 O ALA A 35 -27.495 -1.706 10.131 1.00 0.00 O ATOM 431 CB ALA A 35 -24.931 -0.918 9.636 1.00 0.00 C ATOM 432 OXT ALA A 35 -28.222 -1.259 8.112 1.00 0.00 O ATOM 0 H ALA A 35 -26.247 0.819 7.902 1.00 0.00 H new ATOM 0 HA ALA A 35 -25.534 -2.061 7.945 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -24.971 -1.768 10.318 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -23.913 -0.796 9.267 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -25.236 -0.014 10.164 1.00 0.00 H new TER 438 ALA A 35