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+ -123:sc= 0.123 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.69 K(o=0.69,f=-3!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0218 USER MOD Single : A 22 LYS NZ :NH3+ 146:sc= 1.06 (180deg=0.389) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0526 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 28.262 -11.748 3.346 1.00 0.00 N ATOM 2 CA GLY A 1 27.943 -11.528 1.916 1.00 0.00 C ATOM 3 C GLY A 1 26.576 -10.909 1.741 1.00 0.00 C ATOM 4 O GLY A 1 25.965 -10.477 2.715 1.00 0.00 O ATOM 0 H1 GLY A 1 29.145 -11.253 3.585 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.488 -11.379 3.935 1.00 0.00 H new ATOM 0 H3 GLY A 1 28.377 -12.766 3.523 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.697 -10.879 1.470 1.00 0.00 H new ATOM 0 HA3 GLY A 1 27.984 -12.478 1.383 1.00 0.00 H new ATOM 10 N SER A 2 26.082 -10.865 0.514 1.00 0.00 N ATOM 11 CA SER A 2 24.782 -10.269 0.242 1.00 0.00 C ATOM 12 C SER A 2 23.652 -11.257 0.528 1.00 0.00 C ATOM 13 O SER A 2 23.107 -11.880 -0.386 1.00 0.00 O ATOM 14 CB SER A 2 24.714 -9.799 -1.209 1.00 0.00 C ATOM 15 OG SER A 2 25.986 -9.367 -1.658 1.00 0.00 O ATOM 0 H SER A 2 26.560 -11.234 -0.308 1.00 0.00 H new ATOM 0 HA SER A 2 24.657 -9.411 0.903 1.00 0.00 H new ATOM 0 HB2 SER A 2 24.356 -10.611 -1.842 1.00 0.00 H new ATOM 0 HB3 SER A 2 23.996 -8.984 -1.299 1.00 0.00 H new ATOM 0 HG SER A 2 25.921 -9.072 -2.590 1.00 0.00 H new ATOM 21 N MET A 3 23.309 -11.407 1.800 1.00 0.00 N ATOM 22 CA MET A 3 22.203 -12.271 2.188 1.00 0.00 C ATOM 23 C MET A 3 21.128 -11.469 2.905 1.00 0.00 C ATOM 24 O MET A 3 20.681 -11.821 4.000 1.00 0.00 O ATOM 25 CB MET A 3 22.685 -13.425 3.067 1.00 0.00 C ATOM 26 CG MET A 3 21.939 -14.727 2.809 1.00 0.00 C ATOM 27 SD MET A 3 20.744 -14.600 1.460 1.00 0.00 S ATOM 28 CE MET A 3 19.653 -15.969 1.842 1.00 0.00 C ATOM 0 H MET A 3 23.779 -10.944 2.578 1.00 0.00 H new ATOM 0 HA MET A 3 21.775 -12.697 1.280 1.00 0.00 H new ATOM 0 HB2 MET A 3 23.750 -13.584 2.896 1.00 0.00 H new ATOM 0 HB3 MET A 3 22.568 -13.148 4.115 1.00 0.00 H new ATOM 0 HG2 MET A 3 22.659 -15.512 2.577 1.00 0.00 H new ATOM 0 HG3 MET A 3 21.421 -15.029 3.719 1.00 0.00 H new ATOM 0 HE1 MET A 3 18.860 -16.022 1.096 1.00 0.00 H new ATOM 0 HE2 MET A 3 20.221 -16.900 1.835 1.00 0.00 H new ATOM 0 HE3 MET A 3 19.214 -15.820 2.828 1.00 0.00 H new ATOM 38 N ASN A 4 20.720 -10.383 2.271 1.00 0.00 N ATOM 39 CA ASN A 4 19.661 -9.531 2.790 1.00 0.00 C ATOM 40 C ASN A 4 18.324 -9.962 2.214 1.00 0.00 C ATOM 41 O ASN A 4 17.298 -9.333 2.461 1.00 0.00 O ATOM 42 CB ASN A 4 19.894 -8.057 2.438 1.00 0.00 C ATOM 43 CG ASN A 4 21.043 -7.814 1.468 1.00 0.00 C ATOM 44 OD1 ASN A 4 21.177 -8.492 0.444 1.00 0.00 O ATOM 45 ND2 ASN A 4 21.869 -6.825 1.775 1.00 0.00 N ATOM 0 H ASN A 4 21.112 -10.067 1.384 1.00 0.00 H new ATOM 0 HA ASN A 4 19.662 -9.634 3.875 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.979 -7.650 2.007 1.00 0.00 H new ATOM 0 HB3 ASN A 4 20.087 -7.503 3.357 1.00 0.00 H new ATOM 0 HD21 ASN A 4 22.648 -6.601 1.156 1.00 0.00 H new ATOM 0 HD22 ASN A 4 21.726 -6.288 2.630 1.00 0.00 H new ATOM 52 N ALA A 5 18.354 -11.046 1.452 1.00 0.00 N ATOM 53 CA ALA A 5 17.174 -11.557 0.759 1.00 0.00 C ATOM 54 C ALA A 5 15.966 -11.759 1.689 1.00 0.00 C ATOM 55 O ALA A 5 14.877 -11.279 1.373 1.00 0.00 O ATOM 56 CB ALA A 5 17.511 -12.849 0.032 1.00 0.00 C ATOM 0 H ALA A 5 19.197 -11.599 1.295 1.00 0.00 H new ATOM 0 HA ALA A 5 16.880 -10.797 0.035 1.00 0.00 H new ATOM 0 HB1 ALA A 5 16.624 -13.220 -0.481 1.00 0.00 H new ATOM 0 HB2 ALA A 5 18.299 -12.661 -0.697 1.00 0.00 H new ATOM 0 HB3 ALA A 5 17.852 -13.593 0.752 1.00 0.00 H new ATOM 62 N PRO A 6 16.117 -12.458 2.837 1.00 0.00 N ATOM 63 CA PRO A 6 14.995 -12.692 3.761 1.00 0.00 C ATOM 64 C PRO A 6 14.426 -11.390 4.323 1.00 0.00 C ATOM 65 O PRO A 6 13.209 -11.196 4.367 1.00 0.00 O ATOM 66 CB PRO A 6 15.608 -13.539 4.882 1.00 0.00 C ATOM 67 CG PRO A 6 16.844 -14.121 4.289 1.00 0.00 C ATOM 68 CD PRO A 6 17.355 -13.088 3.326 1.00 0.00 C ATOM 0 HA PRO A 6 14.157 -13.178 3.261 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.838 -12.930 5.757 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.921 -14.320 5.209 1.00 0.00 H new ATOM 0 HG2 PRO A 6 17.584 -14.338 5.060 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.629 -15.060 3.779 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.010 -12.367 3.816 1.00 0.00 H new ATOM 0 HD3 PRO A 6 17.927 -13.539 2.515 1.00 0.00 H new ATOM 76 N ALA A 7 15.315 -10.495 4.745 1.00 0.00 N ATOM 77 CA ALA A 7 14.900 -9.203 5.282 1.00 0.00 C ATOM 78 C ALA A 7 14.264 -8.344 4.193 1.00 0.00 C ATOM 79 O ALA A 7 13.291 -7.628 4.437 1.00 0.00 O ATOM 80 CB ALA A 7 16.089 -8.485 5.897 1.00 0.00 C ATOM 0 H ALA A 7 16.324 -10.640 4.726 1.00 0.00 H new ATOM 0 HA ALA A 7 14.154 -9.375 6.058 1.00 0.00 H new ATOM 0 HB1 ALA A 7 15.767 -7.522 6.294 1.00 0.00 H new ATOM 0 HB2 ALA A 7 16.502 -9.091 6.704 1.00 0.00 H new ATOM 0 HB3 ALA A 7 16.852 -8.326 5.135 1.00 0.00 H new ATOM 86 N ARG A 8 14.818 -8.429 2.991 1.00 0.00 N ATOM 87 CA ARG A 8 14.291 -7.704 1.843 1.00 0.00 C ATOM 88 C ARG A 8 12.890 -8.192 1.501 1.00 0.00 C ATOM 89 O ARG A 8 11.995 -7.395 1.220 1.00 0.00 O ATOM 90 CB ARG A 8 15.214 -7.892 0.641 1.00 0.00 C ATOM 91 CG ARG A 8 15.777 -6.594 0.100 1.00 0.00 C ATOM 92 CD ARG A 8 15.140 -6.228 -1.227 1.00 0.00 C ATOM 93 NE ARG A 8 14.674 -4.843 -1.247 1.00 0.00 N ATOM 94 CZ ARG A 8 15.364 -3.834 -1.776 1.00 0.00 C ATOM 95 NH1 ARG A 8 16.557 -4.053 -2.322 1.00 0.00 N ATOM 96 NH2 ARG A 8 14.861 -2.602 -1.761 1.00 0.00 N ATOM 0 H ARG A 8 15.639 -8.998 2.785 1.00 0.00 H new ATOM 0 HA ARG A 8 14.239 -6.645 2.095 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.039 -8.545 0.925 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.665 -8.399 -0.152 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.608 -5.794 0.820 1.00 0.00 H new ATOM 0 HG3 ARG A 8 16.856 -6.687 -0.025 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.862 -6.379 -2.030 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.301 -6.896 -1.423 1.00 0.00 H new ATOM 0 HE ARG A 8 13.766 -4.637 -0.831 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.946 -4.996 -2.336 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.083 -3.278 -2.726 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.946 -2.430 -1.344 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.390 -1.830 -2.166 1.00 0.00 H new ATOM 110 N ALA A 9 12.709 -9.507 1.529 1.00 0.00 N ATOM 111 CA ALA A 9 11.417 -10.111 1.239 1.00 0.00 C ATOM 112 C ALA A 9 10.362 -9.632 2.224 1.00 0.00 C ATOM 113 O ALA A 9 9.248 -9.289 1.832 1.00 0.00 O ATOM 114 CB ALA A 9 11.523 -11.627 1.271 1.00 0.00 C ATOM 0 H ALA A 9 13.445 -10.177 1.751 1.00 0.00 H new ATOM 0 HA ALA A 9 11.113 -9.803 0.239 1.00 0.00 H new ATOM 0 HB1 ALA A 9 10.549 -12.065 1.052 1.00 0.00 H new ATOM 0 HB2 ALA A 9 12.245 -11.957 0.524 1.00 0.00 H new ATOM 0 HB3 ALA A 9 11.851 -11.948 2.260 1.00 0.00 H new ATOM 120 N ALA A 10 10.738 -9.582 3.499 1.00 0.00 N ATOM 121 CA ALA A 10 9.835 -9.145 4.560 1.00 0.00 C ATOM 122 C ALA A 10 9.309 -7.738 4.299 1.00 0.00 C ATOM 123 O ALA A 10 8.122 -7.462 4.489 1.00 0.00 O ATOM 124 CB ALA A 10 10.545 -9.196 5.903 1.00 0.00 C ATOM 0 H ALA A 10 11.669 -9.841 3.824 1.00 0.00 H new ATOM 0 HA ALA A 10 8.983 -9.824 4.576 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.863 -8.868 6.688 1.00 0.00 H new ATOM 0 HB2 ALA A 10 10.867 -10.217 6.106 1.00 0.00 H new ATOM 0 HB3 ALA A 10 11.414 -8.539 5.880 1.00 0.00 H new ATOM 130 N ALA A 11 10.194 -6.854 3.851 1.00 0.00 N ATOM 131 CA ALA A 11 9.820 -5.479 3.552 1.00 0.00 C ATOM 132 C ALA A 11 8.891 -5.426 2.345 1.00 0.00 C ATOM 133 O ALA A 11 7.967 -4.609 2.295 1.00 0.00 O ATOM 134 CB ALA A 11 11.063 -4.638 3.306 1.00 0.00 C ATOM 0 H ALA A 11 11.178 -7.067 3.687 1.00 0.00 H new ATOM 0 HA ALA A 11 9.287 -5.070 4.410 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.770 -3.612 3.083 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.693 -4.651 4.196 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.618 -5.048 2.462 1.00 0.00 H new ATOM 140 N LYS A 12 9.136 -6.313 1.386 1.00 0.00 N ATOM 141 CA LYS A 12 8.331 -6.377 0.172 1.00 0.00 C ATOM 142 C LYS A 12 6.891 -6.763 0.495 1.00 0.00 C ATOM 143 O LYS A 12 5.953 -6.085 0.078 1.00 0.00 O ATOM 144 CB LYS A 12 8.932 -7.372 -0.825 1.00 0.00 C ATOM 145 CG LYS A 12 8.493 -7.133 -2.262 1.00 0.00 C ATOM 146 CD LYS A 12 9.012 -8.218 -3.193 1.00 0.00 C ATOM 147 CE LYS A 12 7.925 -9.226 -3.533 1.00 0.00 C ATOM 148 NZ LYS A 12 7.054 -8.757 -4.644 1.00 0.00 N ATOM 0 H LYS A 12 9.889 -7.000 1.427 1.00 0.00 H new ATOM 0 HA LYS A 12 8.330 -5.386 -0.282 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.019 -7.315 -0.772 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.651 -8.383 -0.531 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.405 -7.101 -2.310 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.855 -6.161 -2.597 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.388 -7.763 -4.110 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.852 -8.731 -2.724 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.385 -10.175 -3.809 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.315 -9.413 -2.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.328 -9.474 -4.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.594 -7.865 -4.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.630 -8.603 -5.496 1.00 0.00 H new ATOM 162 N THR A 13 6.720 -7.840 1.257 1.00 0.00 N ATOM 163 CA THR A 13 5.389 -8.306 1.624 1.00 0.00 C ATOM 164 C THR A 13 4.681 -7.282 2.504 1.00 0.00 C ATOM 165 O THR A 13 3.462 -7.136 2.449 1.00 0.00 O ATOM 166 CB THR A 13 5.438 -9.659 2.358 1.00 0.00 C ATOM 167 OG1 THR A 13 6.791 -9.995 2.683 1.00 0.00 O ATOM 168 CG2 THR A 13 4.830 -10.756 1.500 1.00 0.00 C ATOM 0 H THR A 13 7.484 -8.403 1.630 1.00 0.00 H new ATOM 0 HA THR A 13 4.833 -8.437 0.696 1.00 0.00 H new ATOM 0 HB THR A 13 4.859 -9.571 3.277 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.811 -10.856 3.150 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.874 -11.704 2.036 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.791 -10.512 1.280 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.388 -10.840 0.568 1.00 0.00 H new ATOM 176 N ALA A 14 5.462 -6.562 3.305 1.00 0.00 N ATOM 177 CA ALA A 14 4.917 -5.531 4.173 1.00 0.00 C ATOM 178 C ALA A 14 4.287 -4.409 3.353 1.00 0.00 C ATOM 179 O ALA A 14 3.183 -3.956 3.646 1.00 0.00 O ATOM 180 CB ALA A 14 6.000 -4.975 5.086 1.00 0.00 C ATOM 0 H ALA A 14 6.474 -6.676 3.368 1.00 0.00 H new ATOM 0 HA ALA A 14 4.140 -5.983 4.790 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.574 -4.205 5.729 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.404 -5.778 5.702 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.798 -4.543 4.482 1.00 0.00 H new ATOM 186 N ALA A 15 4.986 -3.984 2.309 1.00 0.00 N ATOM 187 CA ALA A 15 4.516 -2.892 1.466 1.00 0.00 C ATOM 188 C ALA A 15 3.400 -3.348 0.532 1.00 0.00 C ATOM 189 O ALA A 15 2.388 -2.662 0.373 1.00 0.00 O ATOM 190 CB ALA A 15 5.675 -2.313 0.667 1.00 0.00 C ATOM 0 H ALA A 15 5.882 -4.380 2.025 1.00 0.00 H new ATOM 0 HA ALA A 15 4.107 -2.117 2.115 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.314 -1.498 0.040 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.435 -1.935 1.351 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.107 -3.091 0.037 1.00 0.00 H new ATOM 196 N ASP A 16 3.585 -4.513 -0.074 1.00 0.00 N ATOM 197 CA ASP A 16 2.620 -5.039 -1.035 1.00 0.00 C ATOM 198 C ASP A 16 1.282 -5.342 -0.364 1.00 0.00 C ATOM 199 O ASP A 16 0.220 -5.124 -0.947 1.00 0.00 O ATOM 200 CB ASP A 16 3.162 -6.300 -1.707 1.00 0.00 C ATOM 201 CG ASP A 16 2.899 -6.324 -3.200 1.00 0.00 C ATOM 202 OD1 ASP A 16 2.211 -5.417 -3.703 1.00 0.00 O ATOM 203 OD2 ASP A 16 3.392 -7.253 -3.880 1.00 0.00 O ATOM 0 H ASP A 16 4.395 -5.114 0.082 1.00 0.00 H new ATOM 0 HA ASP A 16 2.459 -4.274 -1.794 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.235 -6.369 -1.530 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.706 -7.177 -1.247 1.00 0.00 H new ATOM 208 N ALA A 17 1.338 -5.842 0.864 1.00 0.00 N ATOM 209 CA ALA A 17 0.128 -6.137 1.618 1.00 0.00 C ATOM 210 C ALA A 17 -0.552 -4.853 2.067 1.00 0.00 C ATOM 211 O ALA A 17 -1.778 -4.762 2.074 1.00 0.00 O ATOM 212 CB ALA A 17 0.444 -7.015 2.816 1.00 0.00 C ATOM 0 H ALA A 17 2.206 -6.051 1.357 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.556 -6.678 0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.474 -7.224 3.366 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.884 -7.952 2.474 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.149 -6.500 3.469 1.00 0.00 H new ATOM 218 N LEU A 18 0.250 -3.856 2.421 1.00 0.00 N ATOM 219 CA LEU A 18 -0.279 -2.570 2.855 1.00 0.00 C ATOM 220 C LEU A 18 -1.148 -1.950 1.768 1.00 0.00 C ATOM 221 O LEU A 18 -2.206 -1.382 2.051 1.00 0.00 O ATOM 222 CB LEU A 18 0.859 -1.616 3.209 1.00 0.00 C ATOM 223 CG LEU A 18 0.646 -0.812 4.489 1.00 0.00 C ATOM 224 CD1 LEU A 18 1.309 -1.508 5.664 1.00 0.00 C ATOM 225 CD2 LEU A 18 1.183 0.601 4.325 1.00 0.00 C ATOM 0 H LEU A 18 1.268 -3.914 2.416 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.891 -2.739 3.741 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.779 -2.192 3.307 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.004 -0.922 2.381 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.424 -0.748 4.687 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.149 -0.924 6.570 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.876 -2.500 5.791 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.379 -1.600 5.476 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.023 1.160 5.247 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.250 0.562 4.105 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.662 1.096 3.505 1.00 0.00 H new ATOM 237 N ALA A 19 -0.697 -2.068 0.527 1.00 0.00 N ATOM 238 CA ALA A 19 -1.444 -1.554 -0.613 1.00 0.00 C ATOM 239 C ALA A 19 -2.689 -2.400 -0.869 1.00 0.00 C ATOM 240 O ALA A 19 -3.763 -1.873 -1.164 1.00 0.00 O ATOM 241 CB ALA A 19 -0.558 -1.520 -1.849 1.00 0.00 C ATOM 0 H ALA A 19 0.186 -2.517 0.283 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.766 -0.538 -0.386 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.128 -1.134 -2.694 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.300 -0.874 -1.664 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.211 -2.528 -2.075 1.00 0.00 H new ATOM 247 N ALA A 20 -2.540 -3.711 -0.736 1.00 0.00 N ATOM 248 CA ALA A 20 -3.647 -4.637 -0.948 1.00 0.00 C ATOM 249 C ALA A 20 -4.745 -4.424 0.089 1.00 0.00 C ATOM 250 O ALA A 20 -5.930 -4.424 -0.239 1.00 0.00 O ATOM 251 CB ALA A 20 -3.152 -6.075 -0.911 1.00 0.00 C ATOM 0 H ALA A 20 -1.660 -4.160 -0.481 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.070 -4.439 -1.933 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.991 -6.753 -1.071 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.410 -6.225 -1.695 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.700 -6.279 0.060 1.00 0.00 H new ATOM 257 N ALA A 21 -4.343 -4.237 1.343 1.00 0.00 N ATOM 258 CA ALA A 21 -5.289 -3.975 2.421 1.00 0.00 C ATOM 259 C ALA A 21 -5.963 -2.620 2.229 1.00 0.00 C ATOM 260 O ALA A 21 -7.129 -2.437 2.583 1.00 0.00 O ATOM 261 CB ALA A 21 -4.593 -4.038 3.774 1.00 0.00 C ATOM 0 H ALA A 21 -3.367 -4.262 1.637 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.058 -4.747 2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.316 -3.840 4.565 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.163 -5.029 3.916 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.801 -3.290 3.811 1.00 0.00 H new ATOM 267 N LYS A 22 -5.218 -1.667 1.674 1.00 0.00 N ATOM 268 CA LYS A 22 -5.767 -0.352 1.360 1.00 0.00 C ATOM 269 C LYS A 22 -6.862 -0.483 0.310 1.00 0.00 C ATOM 270 O LYS A 22 -7.899 0.177 0.386 1.00 0.00 O ATOM 271 CB LYS A 22 -4.662 0.578 0.854 1.00 0.00 C ATOM 272 CG LYS A 22 -4.445 1.799 1.733 1.00 0.00 C ATOM 273 CD LYS A 22 -3.030 1.846 2.283 1.00 0.00 C ATOM 274 CE LYS A 22 -3.015 1.675 3.795 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.181 0.252 4.192 1.00 0.00 N ATOM 0 H LYS A 22 -4.234 -1.781 1.433 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.194 0.076 2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.729 0.018 0.788 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.909 0.907 -0.156 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.642 2.703 1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.157 1.785 2.558 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.432 1.060 1.821 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.567 2.797 2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.075 2.056 4.194 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.814 2.271 4.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.631 0.066 5.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.186 0.057 4.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.842 -0.364 3.426 1.00 0.00 H new ATOM 289 N LYS A 23 -6.628 -1.358 -0.659 1.00 0.00 N ATOM 290 CA LYS A 23 -7.596 -1.617 -1.714 1.00 0.00 C ATOM 291 C LYS A 23 -8.914 -2.112 -1.126 1.00 0.00 C ATOM 292 O LYS A 23 -9.987 -1.655 -1.519 1.00 0.00 O ATOM 293 CB LYS A 23 -7.041 -2.645 -2.704 1.00 0.00 C ATOM 294 CG LYS A 23 -7.977 -2.953 -3.861 1.00 0.00 C ATOM 295 CD LYS A 23 -7.320 -2.679 -5.201 1.00 0.00 C ATOM 296 CE LYS A 23 -7.600 -1.266 -5.681 1.00 0.00 C ATOM 297 NZ LYS A 23 -6.389 -0.630 -6.255 1.00 0.00 N ATOM 0 H LYS A 23 -5.769 -1.903 -0.735 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.783 -0.683 -2.244 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.095 -2.277 -3.102 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.824 -3.570 -2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.284 -3.998 -3.813 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.881 -2.351 -3.769 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.244 -2.829 -5.117 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.685 -3.394 -5.939 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.390 -1.287 -6.431 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.967 -0.665 -4.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.620 0.333 -6.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.643 -0.587 -5.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.054 -1.190 -7.065 1.00 0.00 H new ATOM 311 N THR A 24 -8.827 -3.036 -0.174 1.00 0.00 N ATOM 312 CA THR A 24 -10.013 -3.581 0.474 1.00 0.00 C ATOM 313 C THR A 24 -10.743 -2.518 1.296 1.00 0.00 C ATOM 314 O THR A 24 -11.971 -2.520 1.376 1.00 0.00 O ATOM 315 CB THR A 24 -9.654 -4.770 1.384 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.385 -5.311 0.995 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.723 -5.852 1.302 1.00 0.00 C ATOM 0 H THR A 24 -7.946 -3.423 0.165 1.00 0.00 H new ATOM 0 HA THR A 24 -10.675 -3.926 -0.320 1.00 0.00 H new ATOM 0 HB THR A 24 -9.598 -4.416 2.413 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.159 -6.066 1.577 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.450 -6.683 1.952 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.681 -5.442 1.620 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.804 -6.207 0.274 1.00 0.00 H new ATOM 325 N ALA A 25 -9.983 -1.602 1.891 1.00 0.00 N ATOM 326 CA ALA A 25 -10.565 -0.524 2.685 1.00 0.00 C ATOM 327 C ALA A 25 -11.431 0.378 1.814 1.00 0.00 C ATOM 328 O ALA A 25 -12.576 0.686 2.159 1.00 0.00 O ATOM 329 CB ALA A 25 -9.469 0.282 3.360 1.00 0.00 C ATOM 0 H ALA A 25 -8.965 -1.585 1.838 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.198 -0.965 3.455 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.916 1.083 3.949 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.889 -0.369 4.014 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.814 0.712 2.602 1.00 0.00 H new ATOM 335 N ALA A 26 -10.883 0.785 0.677 1.00 0.00 N ATOM 336 CA ALA A 26 -11.618 1.602 -0.276 1.00 0.00 C ATOM 337 C ALA A 26 -12.760 0.802 -0.890 1.00 0.00 C ATOM 338 O ALA A 26 -13.840 1.332 -1.144 1.00 0.00 O ATOM 339 CB ALA A 26 -10.684 2.114 -1.362 1.00 0.00 C ATOM 0 H ALA A 26 -9.929 0.561 0.393 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.040 2.458 0.251 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.247 2.724 -2.068 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.896 2.716 -0.910 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.239 1.269 -1.887 1.00 0.00 H new ATOM 345 N ASP A 27 -12.510 -0.485 -1.101 1.00 0.00 N ATOM 346 CA ASP A 27 -13.485 -1.382 -1.716 1.00 0.00 C ATOM 347 C ASP A 27 -14.726 -1.531 -0.848 1.00 0.00 C ATOM 348 O ASP A 27 -15.850 -1.389 -1.329 1.00 0.00 O ATOM 349 CB ASP A 27 -12.864 -2.757 -1.950 1.00 0.00 C ATOM 350 CG ASP A 27 -13.050 -3.241 -3.369 1.00 0.00 C ATOM 351 OD1 ASP A 27 -13.014 -2.406 -4.297 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.221 -4.461 -3.569 1.00 0.00 O ATOM 0 H ASP A 27 -11.630 -0.936 -0.852 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.779 -0.945 -2.670 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.799 -2.715 -1.720 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.310 -3.476 -1.263 1.00 0.00 H new ATOM 357 N ALA A 28 -14.515 -1.818 0.432 1.00 0.00 N ATOM 358 CA ALA A 28 -15.611 -2.015 1.374 1.00 0.00 C ATOM 359 C ALA A 28 -16.489 -0.769 1.465 1.00 0.00 C ATOM 360 O ALA A 28 -17.714 -0.864 1.552 1.00 0.00 O ATOM 361 CB ALA A 28 -15.068 -2.382 2.747 1.00 0.00 C ATOM 0 H ALA A 28 -13.587 -1.920 0.843 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.228 -2.836 1.008 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.897 -2.526 3.440 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.491 -3.304 2.675 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.426 -1.579 3.111 1.00 0.00 H new ATOM 367 N ALA A 29 -15.853 0.394 1.431 1.00 0.00 N ATOM 368 CA ALA A 29 -16.573 1.657 1.465 1.00 0.00 C ATOM 369 C ALA A 29 -17.322 1.884 0.157 1.00 0.00 C ATOM 370 O ALA A 29 -18.494 2.261 0.157 1.00 0.00 O ATOM 371 CB ALA A 29 -15.616 2.808 1.735 1.00 0.00 C ATOM 0 H ALA A 29 -14.839 0.488 1.380 1.00 0.00 H new ATOM 0 HA ALA A 29 -17.301 1.614 2.275 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -16.172 3.746 1.757 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -15.124 2.655 2.696 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.865 2.850 0.946 1.00 0.00 H new ATOM 377 N ALA A 30 -16.640 1.633 -0.957 1.00 0.00 N ATOM 378 CA ALA A 30 -17.212 1.843 -2.285 1.00 0.00 C ATOM 379 C ALA A 30 -18.410 0.928 -2.532 1.00 0.00 C ATOM 380 O ALA A 30 -19.387 1.329 -3.162 1.00 0.00 O ATOM 381 CB ALA A 30 -16.152 1.617 -3.350 1.00 0.00 C ATOM 0 H ALA A 30 -15.683 1.281 -0.966 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.564 2.873 -2.339 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -16.588 1.776 -4.336 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -15.330 2.317 -3.199 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.777 0.596 -3.279 1.00 0.00 H new ATOM 387 N ALA A 31 -18.333 -0.295 -2.021 1.00 0.00 N ATOM 388 CA ALA A 31 -19.402 -1.271 -2.196 1.00 0.00 C ATOM 389 C ALA A 31 -20.655 -0.863 -1.424 1.00 0.00 C ATOM 390 O ALA A 31 -21.762 -1.304 -1.740 1.00 0.00 O ATOM 391 CB ALA A 31 -18.929 -2.648 -1.759 1.00 0.00 C ATOM 0 H ALA A 31 -17.538 -0.635 -1.480 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.661 -1.307 -3.254 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -19.735 -3.369 -1.894 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.071 -2.946 -2.361 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.642 -2.617 -0.708 1.00 0.00 H new ATOM 397 N ALA A 32 -20.478 0.000 -0.429 1.00 0.00 N ATOM 398 CA ALA A 32 -21.589 0.457 0.398 1.00 0.00 C ATOM 399 C ALA A 32 -22.281 1.667 -0.223 1.00 0.00 C ATOM 400 O ALA A 32 -23.106 2.324 0.419 1.00 0.00 O ATOM 401 CB ALA A 32 -21.099 0.783 1.800 1.00 0.00 C ATOM 0 H ALA A 32 -19.574 0.398 -0.175 1.00 0.00 H new ATOM 0 HA ALA A 32 -22.321 -0.349 0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -21.937 1.123 2.408 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -20.663 -0.109 2.250 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -20.345 1.569 1.749 1.00 0.00 H new ATOM 407 N ALA A 33 -21.938 1.965 -1.473 1.00 0.00 N ATOM 408 CA ALA A 33 -22.568 3.062 -2.198 1.00 0.00 C ATOM 409 C ALA A 33 -23.977 2.677 -2.630 1.00 0.00 C ATOM 410 O ALA A 33 -24.809 3.539 -2.922 1.00 0.00 O ATOM 411 CB ALA A 33 -21.736 3.456 -3.413 1.00 0.00 C ATOM 0 H ALA A 33 -21.227 1.462 -2.004 1.00 0.00 H new ATOM 0 HA ALA A 33 -22.629 3.920 -1.528 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -22.225 4.276 -3.939 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.745 3.773 -3.088 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.642 2.601 -4.082 1.00 0.00 H new ATOM 417 N ALA A 34 -24.235 1.377 -2.664 1.00 0.00 N ATOM 418 CA ALA A 34 -25.541 0.860 -3.034 1.00 0.00 C ATOM 419 C ALA A 34 -25.859 -0.385 -2.223 1.00 0.00 C ATOM 420 O ALA A 34 -25.163 -1.394 -2.328 1.00 0.00 O ATOM 421 CB ALA A 34 -25.584 0.549 -4.524 1.00 0.00 C ATOM 0 H ALA A 34 -23.549 0.657 -2.437 1.00 0.00 H new ATOM 0 HA ALA A 34 -26.293 1.619 -2.818 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -26.569 0.162 -4.787 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -25.388 1.459 -5.091 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -24.826 -0.197 -4.762 1.00 0.00 H new ATOM 427 N ALA A 35 -26.893 -0.304 -1.399 1.00 0.00 N ATOM 428 CA ALA A 35 -27.311 -1.440 -0.587 1.00 0.00 C ATOM 429 C ALA A 35 -28.521 -2.120 -1.213 1.00 0.00 C ATOM 430 O ALA A 35 -28.384 -3.267 -1.685 1.00 0.00 O ATOM 431 CB ALA A 35 -27.620 -1.006 0.838 1.00 0.00 C ATOM 432 OXT ALA A 35 -29.602 -1.496 -1.254 1.00 0.00 O ATOM 0 H ALA A 35 -27.459 0.536 -1.274 1.00 0.00 H new ATOM 0 HA ALA A 35 -26.489 -2.155 -0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -27.930 -1.872 1.423 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -26.729 -0.565 1.285 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -28.423 -0.269 0.828 1.00 0.00 H new TER 438 ALA A 35