USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 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+ -114:sc= 0.0723 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0307 USER MOD Single : A 3 MET CE :methyl -163:sc= -1.35! (180deg=-2.99!) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 177:sc= 0.532 (180deg=0.375) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.169 USER MOD Single : A 22 LYS NZ :NH3+ 159:sc= -0.0586 (180deg=-0.416) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.514 -17.125 4.111 1.00 0.00 N ATOM 2 CA GLY A 1 20.321 -16.366 4.551 1.00 0.00 C ATOM 3 C GLY A 1 19.191 -16.450 3.546 1.00 0.00 C ATOM 4 O GLY A 1 19.408 -16.814 2.388 1.00 0.00 O ATOM 0 H1 GLY A 1 21.672 -17.927 4.754 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.363 -17.480 3.145 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.346 -16.502 4.124 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.981 -16.751 5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.592 -15.322 4.705 1.00 0.00 H new ATOM 10 N SER A 2 17.985 -16.113 3.980 1.00 0.00 N ATOM 11 CA SER A 2 16.817 -16.135 3.114 1.00 0.00 C ATOM 12 C SER A 2 16.764 -14.880 2.242 1.00 0.00 C ATOM 13 O SER A 2 15.785 -14.136 2.254 1.00 0.00 O ATOM 14 CB SER A 2 15.555 -16.245 3.972 1.00 0.00 C ATOM 15 OG SER A 2 15.861 -16.787 5.250 1.00 0.00 O ATOM 0 H SER A 2 17.790 -15.818 4.937 1.00 0.00 H new ATOM 0 HA SER A 2 16.881 -16.998 2.452 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.102 -15.261 4.088 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.822 -16.876 3.470 1.00 0.00 H new ATOM 0 HG SER A 2 15.042 -16.848 5.784 1.00 0.00 H new ATOM 21 N MET A 3 17.824 -14.658 1.479 1.00 0.00 N ATOM 22 CA MET A 3 17.945 -13.467 0.648 1.00 0.00 C ATOM 23 C MET A 3 17.461 -13.744 -0.769 1.00 0.00 C ATOM 24 O MET A 3 17.500 -12.868 -1.637 1.00 0.00 O ATOM 25 CB MET A 3 19.399 -13.000 0.617 1.00 0.00 C ATOM 26 CG MET A 3 19.566 -11.500 0.807 1.00 0.00 C ATOM 27 SD MET A 3 20.174 -10.654 -0.670 1.00 0.00 S ATOM 28 CE MET A 3 21.031 -11.984 -1.514 1.00 0.00 C ATOM 0 H MET A 3 18.620 -15.293 1.418 1.00 0.00 H new ATOM 0 HA MET A 3 17.322 -12.683 1.078 1.00 0.00 H new ATOM 0 HB2 MET A 3 19.955 -13.520 1.398 1.00 0.00 H new ATOM 0 HB3 MET A 3 19.843 -13.288 -0.336 1.00 0.00 H new ATOM 0 HG2 MET A 3 18.607 -11.069 1.095 1.00 0.00 H new ATOM 0 HG3 MET A 3 20.257 -11.320 1.630 1.00 0.00 H new ATOM 0 HE1 MET A 3 21.700 -11.566 -2.266 1.00 0.00 H new ATOM 0 HE2 MET A 3 21.610 -12.560 -0.792 1.00 0.00 H new ATOM 0 HE3 MET A 3 20.304 -12.636 -1.998 1.00 0.00 H new ATOM 38 N ASN A 4 17.004 -14.967 -0.994 1.00 0.00 N ATOM 39 CA ASN A 4 16.579 -15.398 -2.319 1.00 0.00 C ATOM 40 C ASN A 4 15.212 -14.821 -2.672 1.00 0.00 C ATOM 41 O ASN A 4 14.472 -14.361 -1.799 1.00 0.00 O ATOM 42 CB ASN A 4 16.541 -16.925 -2.399 1.00 0.00 C ATOM 43 CG ASN A 4 17.915 -17.532 -2.629 1.00 0.00 C ATOM 44 OD1 ASN A 4 18.784 -17.479 -1.756 1.00 0.00 O ATOM 45 ND2 ASN A 4 18.120 -18.112 -3.801 1.00 0.00 N ATOM 0 H ASN A 4 16.917 -15.682 -0.272 1.00 0.00 H new ATOM 0 HA ASN A 4 17.305 -15.024 -3.041 1.00 0.00 H new ATOM 0 HB2 ASN A 4 16.122 -17.323 -1.475 1.00 0.00 H new ATOM 0 HB3 ASN A 4 15.875 -17.226 -3.207 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.024 -18.537 -4.009 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.374 -18.134 -4.496 1.00 0.00 H new ATOM 52 N ALA A 5 14.874 -14.868 -3.957 1.00 0.00 N ATOM 53 CA ALA A 5 13.629 -14.290 -4.463 1.00 0.00 C ATOM 54 C ALA A 5 12.378 -14.875 -3.787 1.00 0.00 C ATOM 55 O ALA A 5 11.547 -14.125 -3.277 1.00 0.00 O ATOM 56 CB ALA A 5 13.550 -14.450 -5.972 1.00 0.00 C ATOM 0 H ALA A 5 15.451 -15.305 -4.676 1.00 0.00 H new ATOM 0 HA ALA A 5 13.647 -13.229 -4.213 1.00 0.00 H new ATOM 0 HB1 ALA A 5 12.619 -14.016 -6.336 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.394 -13.940 -6.437 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.581 -15.509 -6.228 1.00 0.00 H new ATOM 62 N PRO A 6 12.218 -16.214 -3.756 1.00 0.00 N ATOM 63 CA PRO A 6 11.028 -16.841 -3.175 1.00 0.00 C ATOM 64 C PRO A 6 10.943 -16.628 -1.666 1.00 0.00 C ATOM 65 O PRO A 6 9.877 -16.773 -1.068 1.00 0.00 O ATOM 66 CB PRO A 6 11.187 -18.325 -3.512 1.00 0.00 C ATOM 67 CG PRO A 6 12.644 -18.519 -3.755 1.00 0.00 C ATOM 68 CD PRO A 6 13.161 -17.212 -4.288 1.00 0.00 C ATOM 0 HA PRO A 6 10.109 -16.411 -3.572 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.838 -18.954 -2.693 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.602 -18.593 -4.392 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.158 -18.794 -2.834 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.815 -19.325 -4.469 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.180 -17.018 -3.951 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.178 -17.204 -5.378 1.00 0.00 H new ATOM 76 N ALA A 7 12.065 -16.263 -1.057 1.00 0.00 N ATOM 77 CA ALA A 7 12.105 -16.004 0.375 1.00 0.00 C ATOM 78 C ALA A 7 11.538 -14.627 0.683 1.00 0.00 C ATOM 79 O ALA A 7 11.133 -14.338 1.807 1.00 0.00 O ATOM 80 CB ALA A 7 13.526 -16.137 0.898 1.00 0.00 C ATOM 0 H ALA A 7 12.958 -16.140 -1.533 1.00 0.00 H new ATOM 0 HA ALA A 7 11.486 -16.745 0.881 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.539 -15.940 1.970 1.00 0.00 H new ATOM 0 HB2 ALA A 7 13.890 -17.147 0.710 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.170 -15.419 0.390 1.00 0.00 H new ATOM 86 N ARG A 8 11.502 -13.788 -0.335 1.00 0.00 N ATOM 87 CA ARG A 8 10.929 -12.458 -0.215 1.00 0.00 C ATOM 88 C ARG A 8 9.449 -12.503 -0.566 1.00 0.00 C ATOM 89 O ARG A 8 8.661 -11.673 -0.111 1.00 0.00 O ATOM 90 CB ARG A 8 11.649 -11.476 -1.137 1.00 0.00 C ATOM 91 CG ARG A 8 13.157 -11.467 -0.966 1.00 0.00 C ATOM 92 CD ARG A 8 13.839 -10.730 -2.106 1.00 0.00 C ATOM 93 NE ARG A 8 15.288 -10.659 -1.913 1.00 0.00 N ATOM 94 CZ ARG A 8 15.891 -9.797 -1.093 1.00 0.00 C ATOM 95 NH1 ARG A 8 15.176 -8.955 -0.355 1.00 0.00 N ATOM 96 NH2 ARG A 8 17.214 -9.782 -0.998 1.00 0.00 N ATOM 0 H ARG A 8 11.866 -14.006 -1.263 1.00 0.00 H new ATOM 0 HA ARG A 8 11.049 -12.119 0.814 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.412 -11.723 -2.172 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.266 -10.472 -0.953 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.415 -10.993 -0.019 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.526 -12.492 -0.921 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.621 -11.234 -3.047 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.432 -9.722 -2.183 1.00 0.00 H new ATOM 0 HE ARG A 8 15.873 -11.309 -2.438 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.158 -8.964 -0.413 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.645 -8.299 0.269 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.773 -10.431 -1.553 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.673 -9.122 -0.370 1.00 0.00 H new ATOM 110 N ALA A 9 9.079 -13.492 -1.373 1.00 0.00 N ATOM 111 CA ALA A 9 7.693 -13.690 -1.768 1.00 0.00 C ATOM 112 C ALA A 9 6.848 -14.112 -0.572 1.00 0.00 C ATOM 113 O ALA A 9 5.628 -13.972 -0.579 1.00 0.00 O ATOM 114 CB ALA A 9 7.602 -14.731 -2.871 1.00 0.00 C ATOM 0 H ALA A 9 9.728 -14.173 -1.768 1.00 0.00 H new ATOM 0 HA ALA A 9 7.305 -12.744 -2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.559 -14.869 -3.156 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.174 -14.395 -3.736 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.008 -15.677 -2.513 1.00 0.00 H new ATOM 120 N ALA A 10 7.514 -14.618 0.461 1.00 0.00 N ATOM 121 CA ALA A 10 6.840 -15.034 1.683 1.00 0.00 C ATOM 122 C ALA A 10 6.295 -13.830 2.448 1.00 0.00 C ATOM 123 O ALA A 10 5.460 -13.976 3.340 1.00 0.00 O ATOM 124 CB ALA A 10 7.790 -15.831 2.566 1.00 0.00 C ATOM 0 H ALA A 10 8.525 -14.750 0.474 1.00 0.00 H new ATOM 0 HA ALA A 10 5.999 -15.669 1.404 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.272 -16.135 3.476 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.130 -16.716 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.649 -15.213 2.827 1.00 0.00 H new ATOM 130 N ALA A 11 6.773 -12.640 2.097 1.00 0.00 N ATOM 131 CA ALA A 11 6.333 -11.413 2.750 1.00 0.00 C ATOM 132 C ALA A 11 5.323 -10.664 1.885 1.00 0.00 C ATOM 133 O ALA A 11 4.774 -9.646 2.304 1.00 0.00 O ATOM 134 CB ALA A 11 7.526 -10.518 3.056 1.00 0.00 C ATOM 0 H ALA A 11 7.467 -12.500 1.362 1.00 0.00 H new ATOM 0 HA ALA A 11 5.846 -11.686 3.686 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.181 -9.606 3.543 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.215 -11.044 3.716 1.00 0.00 H new ATOM 0 HB3 ALA A 11 8.037 -10.262 2.128 1.00 0.00 H new ATOM 140 N LYS A 12 5.073 -11.189 0.686 1.00 0.00 N ATOM 141 CA LYS A 12 4.173 -10.560 -0.277 1.00 0.00 C ATOM 142 C LYS A 12 2.802 -10.279 0.337 1.00 0.00 C ATOM 143 O LYS A 12 2.205 -9.228 0.091 1.00 0.00 O ATOM 144 CB LYS A 12 4.032 -11.466 -1.506 1.00 0.00 C ATOM 145 CG LYS A 12 2.909 -11.073 -2.449 1.00 0.00 C ATOM 146 CD LYS A 12 1.783 -12.095 -2.426 1.00 0.00 C ATOM 147 CE LYS A 12 1.367 -12.506 -3.827 1.00 0.00 C ATOM 148 NZ LYS A 12 0.370 -11.571 -4.409 1.00 0.00 N ATOM 0 H LYS A 12 5.488 -12.060 0.356 1.00 0.00 H new ATOM 0 HA LYS A 12 4.599 -9.602 -0.574 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.972 -11.459 -2.057 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.867 -12.490 -1.171 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.520 -10.095 -2.167 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.298 -10.981 -3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.102 -12.976 -1.869 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.924 -11.678 -1.899 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.247 -12.544 -4.470 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.948 -13.512 -3.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.151 -11.859 -5.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.499 -11.592 -3.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.759 -10.607 -4.412 1.00 0.00 H new ATOM 162 N THR A 13 2.322 -11.228 1.136 1.00 0.00 N ATOM 163 CA THR A 13 1.021 -11.145 1.793 1.00 0.00 C ATOM 164 C THR A 13 0.796 -9.819 2.520 1.00 0.00 C ATOM 165 O THR A 13 -0.333 -9.326 2.592 1.00 0.00 O ATOM 166 CB THR A 13 0.888 -12.289 2.803 1.00 0.00 C ATOM 167 OG1 THR A 13 2.061 -13.115 2.746 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.344 -13.122 2.515 1.00 0.00 C ATOM 0 H THR A 13 2.831 -12.086 1.348 1.00 0.00 H new ATOM 0 HA THR A 13 0.268 -11.218 1.008 1.00 0.00 H new ATOM 0 HB THR A 13 0.786 -11.864 3.802 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.978 -13.846 3.393 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.417 -13.928 3.245 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.232 -12.493 2.579 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.271 -13.545 1.513 1.00 0.00 H new ATOM 176 N ALA A 14 1.867 -9.247 3.050 1.00 0.00 N ATOM 177 CA ALA A 14 1.773 -8.010 3.818 1.00 0.00 C ATOM 178 C ALA A 14 1.224 -6.876 2.958 1.00 0.00 C ATOM 179 O ALA A 14 0.148 -6.342 3.230 1.00 0.00 O ATOM 180 CB ALA A 14 3.129 -7.636 4.398 1.00 0.00 C ATOM 0 H ALA A 14 2.813 -9.619 2.963 1.00 0.00 H new ATOM 0 HA ALA A 14 1.080 -8.175 4.643 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.039 -6.711 4.967 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.476 -8.434 5.055 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.845 -7.495 3.588 1.00 0.00 H new ATOM 186 N ALA A 15 1.947 -6.539 1.895 1.00 0.00 N ATOM 187 CA ALA A 15 1.532 -5.479 0.983 1.00 0.00 C ATOM 188 C ALA A 15 0.293 -5.890 0.194 1.00 0.00 C ATOM 189 O ALA A 15 -0.443 -5.042 -0.309 1.00 0.00 O ATOM 190 CB ALA A 15 2.666 -5.109 0.038 1.00 0.00 C ATOM 0 H ALA A 15 2.828 -6.987 1.643 1.00 0.00 H new ATOM 0 HA ALA A 15 1.279 -4.603 1.580 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.336 -4.317 -0.634 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.522 -4.761 0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.953 -5.984 -0.546 1.00 0.00 H new ATOM 196 N ASP A 16 0.064 -7.197 0.103 1.00 0.00 N ATOM 197 CA ASP A 16 -1.056 -7.731 -0.660 1.00 0.00 C ATOM 198 C ASP A 16 -2.363 -7.427 0.055 1.00 0.00 C ATOM 199 O ASP A 16 -3.336 -6.991 -0.558 1.00 0.00 O ATOM 200 CB ASP A 16 -0.902 -9.242 -0.842 1.00 0.00 C ATOM 201 CG ASP A 16 -0.957 -9.663 -2.297 1.00 0.00 C ATOM 202 OD1 ASP A 16 -0.273 -9.035 -3.128 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.671 -10.637 -2.616 1.00 0.00 O ATOM 0 H ASP A 16 0.643 -7.907 0.551 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.067 -7.258 -1.642 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.047 -9.561 -0.411 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.691 -9.753 -0.290 1.00 0.00 H new ATOM 208 N ALA A 17 -2.371 -7.658 1.363 1.00 0.00 N ATOM 209 CA ALA A 17 -3.531 -7.350 2.191 1.00 0.00 C ATOM 210 C ALA A 17 -3.750 -5.842 2.265 1.00 0.00 C ATOM 211 O ALA A 17 -4.890 -5.367 2.244 1.00 0.00 O ATOM 212 CB ALA A 17 -3.360 -7.937 3.586 1.00 0.00 C ATOM 0 H ALA A 17 -1.585 -8.059 1.874 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.412 -7.801 1.734 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.235 -7.698 4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.253 -9.019 3.515 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.470 -7.514 4.052 1.00 0.00 H new ATOM 218 N LEU A 18 -2.652 -5.095 2.339 1.00 0.00 N ATOM 219 CA LEU A 18 -2.713 -3.639 2.392 1.00 0.00 C ATOM 220 C LEU A 18 -3.307 -3.080 1.104 1.00 0.00 C ATOM 221 O LEU A 18 -4.058 -2.107 1.131 1.00 0.00 O ATOM 222 CB LEU A 18 -1.318 -3.046 2.617 1.00 0.00 C ATOM 223 CG LEU A 18 -0.663 -3.386 3.958 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.490 -2.433 4.234 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.682 -3.336 5.091 1.00 0.00 C ATOM 0 H LEU A 18 -1.706 -5.477 2.364 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.354 -3.360 3.228 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.663 -3.389 1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.386 -1.962 2.531 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.273 -4.402 3.902 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.949 -2.684 5.190 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.233 -2.521 3.441 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.116 -1.410 4.268 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.191 -3.581 6.033 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.108 -2.334 5.154 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.477 -4.056 4.898 1.00 0.00 H new ATOM 237 N ALA A 19 -2.945 -3.692 -0.020 1.00 0.00 N ATOM 238 CA ALA A 19 -3.497 -3.320 -1.320 1.00 0.00 C ATOM 239 C ALA A 19 -5.021 -3.292 -1.282 1.00 0.00 C ATOM 240 O ALA A 19 -5.642 -2.290 -1.641 1.00 0.00 O ATOM 241 CB ALA A 19 -3.012 -4.282 -2.395 1.00 0.00 C ATOM 0 H ALA A 19 -2.267 -4.453 -0.057 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.147 -2.316 -1.561 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.431 -3.992 -3.358 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.924 -4.249 -2.448 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.333 -5.294 -2.149 1.00 0.00 H new ATOM 247 N ALA A 20 -5.615 -4.387 -0.821 1.00 0.00 N ATOM 248 CA ALA A 20 -7.066 -4.492 -0.722 1.00 0.00 C ATOM 249 C ALA A 20 -7.621 -3.504 0.299 1.00 0.00 C ATOM 250 O ALA A 20 -8.667 -2.890 0.078 1.00 0.00 O ATOM 251 CB ALA A 20 -7.468 -5.913 -0.357 1.00 0.00 C ATOM 0 H ALA A 20 -5.112 -5.217 -0.509 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.490 -4.244 -1.695 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.554 -5.977 -0.286 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.113 -6.600 -1.125 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.026 -6.181 0.602 1.00 0.00 H new ATOM 257 N ALA A 21 -6.913 -3.347 1.414 1.00 0.00 N ATOM 258 CA ALA A 21 -7.339 -2.440 2.477 1.00 0.00 C ATOM 259 C ALA A 21 -7.358 -0.990 1.995 1.00 0.00 C ATOM 260 O ALA A 21 -8.262 -0.225 2.328 1.00 0.00 O ATOM 261 CB ALA A 21 -6.436 -2.587 3.693 1.00 0.00 C ATOM 0 H ALA A 21 -6.039 -3.837 1.606 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.356 -2.710 2.761 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.766 -1.905 4.476 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.485 -3.612 4.061 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.409 -2.350 3.415 1.00 0.00 H new ATOM 267 N LYS A 22 -6.363 -0.617 1.204 1.00 0.00 N ATOM 268 CA LYS A 22 -6.284 0.727 0.664 1.00 0.00 C ATOM 269 C LYS A 22 -7.311 0.910 -0.446 1.00 0.00 C ATOM 270 O LYS A 22 -7.947 1.961 -0.555 1.00 0.00 O ATOM 271 CB LYS A 22 -4.877 0.998 0.138 1.00 0.00 C ATOM 272 CG LYS A 22 -4.014 1.771 1.116 1.00 0.00 C ATOM 273 CD LYS A 22 -3.441 0.869 2.198 1.00 0.00 C ATOM 274 CE LYS A 22 -2.818 1.676 3.325 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.826 2.499 4.048 1.00 0.00 N ATOM 0 H LYS A 22 -5.598 -1.230 0.923 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.503 1.440 1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.393 0.049 -0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.946 1.556 -0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.199 2.256 0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.606 2.561 1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.230 0.233 2.598 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.690 0.210 1.763 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.331 1.000 4.028 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.043 2.326 2.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.462 2.744 4.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.012 3.370 3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.709 1.958 4.147 1.00 0.00 H new ATOM 289 N LYS A 23 -7.469 -0.128 -1.256 1.00 0.00 N ATOM 290 CA LYS A 23 -8.457 -0.130 -2.327 1.00 0.00 C ATOM 291 C LYS A 23 -9.860 0.060 -1.767 1.00 0.00 C ATOM 292 O LYS A 23 -10.637 0.859 -2.277 1.00 0.00 O ATOM 293 CB LYS A 23 -8.388 -1.439 -3.108 1.00 0.00 C ATOM 294 CG LYS A 23 -8.568 -1.264 -4.600 1.00 0.00 C ATOM 295 CD LYS A 23 -7.245 -1.394 -5.331 1.00 0.00 C ATOM 296 CE LYS A 23 -7.256 -0.649 -6.656 1.00 0.00 C ATOM 297 NZ LYS A 23 -6.665 -1.464 -7.748 1.00 0.00 N ATOM 0 H LYS A 23 -6.921 -0.986 -1.191 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.232 0.700 -2.997 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.425 -1.914 -2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.156 -2.116 -2.735 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.268 -2.011 -4.975 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.005 -0.286 -4.804 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.443 -1.006 -4.703 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.030 -2.448 -5.508 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.280 -0.381 -6.915 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.699 0.283 -6.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.689 -0.924 -8.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.680 -1.698 -7.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.212 -2.341 -7.861 1.00 0.00 H new ATOM 311 N THR A 24 -10.168 -0.674 -0.708 1.00 0.00 N ATOM 312 CA THR A 24 -11.453 -0.581 -0.042 1.00 0.00 C ATOM 313 C THR A 24 -11.658 0.814 0.565 1.00 0.00 C ATOM 314 O THR A 24 -12.772 1.342 0.575 1.00 0.00 O ATOM 315 CB THR A 24 -11.551 -1.681 1.036 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.144 -2.857 0.470 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.350 -1.229 2.245 1.00 0.00 C ATOM 0 H THR A 24 -9.531 -1.351 -0.288 1.00 0.00 H new ATOM 0 HA THR A 24 -12.247 -0.733 -0.773 1.00 0.00 H new ATOM 0 HB THR A 24 -10.540 -1.900 1.379 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.204 -3.555 1.155 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.392 -2.036 2.976 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.871 -0.358 2.693 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.362 -0.968 1.935 1.00 0.00 H new ATOM 325 N ALA A 25 -10.579 1.406 1.067 1.00 0.00 N ATOM 326 CA ALA A 25 -10.631 2.768 1.588 1.00 0.00 C ATOM 327 C ALA A 25 -11.020 3.743 0.480 1.00 0.00 C ATOM 328 O ALA A 25 -11.890 4.599 0.662 1.00 0.00 O ATOM 329 CB ALA A 25 -9.293 3.159 2.199 1.00 0.00 C ATOM 0 H ALA A 25 -9.661 0.966 1.124 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.389 2.811 2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.352 4.178 2.582 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.053 2.478 3.015 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.515 3.102 1.438 1.00 0.00 H new ATOM 335 N ALA A 26 -10.368 3.603 -0.665 1.00 0.00 N ATOM 336 CA ALA A 26 -10.683 4.410 -1.835 1.00 0.00 C ATOM 337 C ALA A 26 -12.083 4.099 -2.357 1.00 0.00 C ATOM 338 O ALA A 26 -12.788 4.989 -2.824 1.00 0.00 O ATOM 339 CB ALA A 26 -9.648 4.184 -2.925 1.00 0.00 C ATOM 0 H ALA A 26 -9.612 2.933 -0.809 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.660 5.459 -1.540 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.896 4.794 -3.794 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.662 4.464 -2.554 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.643 3.132 -3.209 1.00 0.00 H new ATOM 345 N ASP A 27 -12.476 2.832 -2.268 1.00 0.00 N ATOM 346 CA ASP A 27 -13.801 2.389 -2.705 1.00 0.00 C ATOM 347 C ASP A 27 -14.899 3.155 -1.982 1.00 0.00 C ATOM 348 O ASP A 27 -15.897 3.549 -2.583 1.00 0.00 O ATOM 349 CB ASP A 27 -13.972 0.892 -2.452 1.00 0.00 C ATOM 350 CG ASP A 27 -14.944 0.246 -3.417 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.297 0.881 -4.434 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.351 -0.909 -3.171 1.00 0.00 O ATOM 0 H ASP A 27 -11.891 2.085 -1.894 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.882 2.587 -3.774 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.003 0.400 -2.535 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.322 0.737 -1.431 1.00 0.00 H new ATOM 357 N ALA A 28 -14.706 3.358 -0.686 1.00 0.00 N ATOM 358 CA ALA A 28 -15.632 4.155 0.110 1.00 0.00 C ATOM 359 C ALA A 28 -15.790 5.554 -0.479 1.00 0.00 C ATOM 360 O ALA A 28 -16.906 6.041 -0.666 1.00 0.00 O ATOM 361 CB ALA A 28 -15.157 4.227 1.553 1.00 0.00 C ATOM 0 H ALA A 28 -13.916 2.982 -0.162 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.609 3.672 0.090 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.857 4.825 2.137 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.104 3.221 1.969 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.169 4.687 1.588 1.00 0.00 H new ATOM 367 N ALA A 29 -14.668 6.191 -0.792 1.00 0.00 N ATOM 368 CA ALA A 29 -14.677 7.532 -1.374 1.00 0.00 C ATOM 369 C ALA A 29 -15.206 7.507 -2.807 1.00 0.00 C ATOM 370 O ALA A 29 -15.745 8.496 -3.304 1.00 0.00 O ATOM 371 CB ALA A 29 -13.279 8.132 -1.336 1.00 0.00 C ATOM 0 H ALA A 29 -13.736 5.801 -0.653 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.345 8.155 -0.779 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.300 9.131 -1.772 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.938 8.195 -0.303 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.597 7.501 -1.906 1.00 0.00 H new ATOM 377 N ALA A 30 -15.046 6.368 -3.467 1.00 0.00 N ATOM 378 CA ALA A 30 -15.534 6.188 -4.827 1.00 0.00 C ATOM 379 C ALA A 30 -17.058 6.189 -4.864 1.00 0.00 C ATOM 380 O ALA A 30 -17.663 6.475 -5.899 1.00 0.00 O ATOM 381 CB ALA A 30 -14.993 4.892 -5.413 1.00 0.00 C ATOM 0 H ALA A 30 -14.578 5.549 -3.079 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.179 7.024 -5.430 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.365 4.769 -6.430 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.904 4.926 -5.427 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.322 4.051 -4.802 1.00 0.00 H new ATOM 387 N ALA A 31 -17.671 5.890 -3.724 1.00 0.00 N ATOM 388 CA ALA A 31 -19.123 5.846 -3.626 1.00 0.00 C ATOM 389 C ALA A 31 -19.706 7.239 -3.439 1.00 0.00 C ATOM 390 O ALA A 31 -20.923 7.421 -3.398 1.00 0.00 O ATOM 391 CB ALA A 31 -19.551 4.932 -2.487 1.00 0.00 C ATOM 0 H ALA A 31 -17.183 5.674 -2.855 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.511 5.444 -4.562 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.639 4.910 -2.427 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -19.177 3.924 -2.669 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -19.144 5.306 -1.548 1.00 0.00 H new ATOM 397 N ALA A 32 -18.830 8.221 -3.339 1.00 0.00 N ATOM 398 CA ALA A 32 -19.245 9.604 -3.155 1.00 0.00 C ATOM 399 C ALA A 32 -19.270 10.329 -4.496 1.00 0.00 C ATOM 400 O ALA A 32 -18.402 11.154 -4.783 1.00 0.00 O ATOM 401 CB ALA A 32 -18.317 10.314 -2.176 1.00 0.00 C ATOM 0 H ALA A 32 -17.820 8.088 -3.382 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.252 9.614 -2.738 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -18.642 11.347 -2.050 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.346 9.805 -1.213 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.298 10.299 -2.564 1.00 0.00 H new ATOM 407 N ALA A 33 -20.260 10.003 -5.320 1.00 0.00 N ATOM 408 CA ALA A 33 -20.383 10.593 -6.649 1.00 0.00 C ATOM 409 C ALA A 33 -20.647 12.093 -6.567 1.00 0.00 C ATOM 410 O ALA A 33 -20.017 12.889 -7.264 1.00 0.00 O ATOM 411 CB ALA A 33 -21.489 9.901 -7.429 1.00 0.00 C ATOM 0 H ALA A 33 -20.992 9.331 -5.090 1.00 0.00 H new ATOM 0 HA ALA A 33 -19.437 10.450 -7.172 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.572 10.350 -8.419 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -21.255 8.841 -7.529 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -22.434 10.015 -6.899 1.00 0.00 H new ATOM 417 N ALA A 34 -21.579 12.469 -5.706 1.00 0.00 N ATOM 418 CA ALA A 34 -21.894 13.869 -5.478 1.00 0.00 C ATOM 419 C ALA A 34 -22.025 14.135 -3.983 1.00 0.00 C ATOM 420 O ALA A 34 -22.967 14.792 -3.531 1.00 0.00 O ATOM 421 CB ALA A 34 -23.174 14.253 -6.207 1.00 0.00 C ATOM 0 H ALA A 34 -22.134 11.818 -5.150 1.00 0.00 H new ATOM 0 HA ALA A 34 -21.083 14.482 -5.872 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -23.395 15.305 -6.025 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -23.047 14.089 -7.277 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -23.998 13.641 -5.842 1.00 0.00 H new ATOM 427 N ALA A 35 -21.083 13.604 -3.219 1.00 0.00 N ATOM 428 CA ALA A 35 -21.106 13.723 -1.771 1.00 0.00 C ATOM 429 C ALA A 35 -19.726 14.091 -1.255 1.00 0.00 C ATOM 430 O ALA A 35 -18.804 14.233 -2.086 1.00 0.00 O ATOM 431 CB ALA A 35 -21.581 12.421 -1.136 1.00 0.00 C ATOM 432 OXT ALA A 35 -19.564 14.250 -0.030 1.00 0.00 O ATOM 0 H ALA A 35 -20.286 13.082 -3.583 1.00 0.00 H new ATOM 0 HA ALA A 35 -21.805 14.514 -1.497 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -21.592 12.528 -0.051 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -22.586 12.190 -1.488 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -20.905 11.613 -1.414 1.00 0.00 H new TER 438 ALA A 35