USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=6 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+ 171:sc= 0 (180deg=-0.0822) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0279 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.59 K(o=-0.59,f=-7.2!) USER MOD Single : A 12 LYS NZ :NH3+ -179:sc= 1.25 (180deg=1.25) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.111 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 1.26 (180deg=1.2) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.426 -19.781 -2.698 1.00 0.00 N ATOM 2 CA GLY A 1 17.024 -20.146 -3.010 1.00 0.00 C ATOM 3 C GLY A 1 16.073 -18.994 -2.769 1.00 0.00 C ATOM 4 O GLY A 1 14.955 -19.191 -2.294 1.00 0.00 O ATOM 0 H1 GLY A 1 19.022 -20.633 -2.729 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.770 -19.093 -3.398 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.472 -19.360 -1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.954 -20.462 -4.051 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.726 -20.997 -2.398 1.00 0.00 H new ATOM 10 N SER A 2 16.518 -17.786 -3.088 1.00 0.00 N ATOM 11 CA SER A 2 15.717 -16.591 -2.870 1.00 0.00 C ATOM 12 C SER A 2 14.665 -16.434 -3.962 1.00 0.00 C ATOM 13 O SER A 2 13.636 -15.786 -3.762 1.00 0.00 O ATOM 14 CB SER A 2 16.629 -15.367 -2.826 1.00 0.00 C ATOM 15 OG SER A 2 17.954 -15.739 -2.482 1.00 0.00 O ATOM 0 H SER A 2 17.434 -17.608 -3.500 1.00 0.00 H new ATOM 0 HA SER A 2 15.196 -16.686 -1.917 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.626 -14.870 -3.796 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.248 -14.649 -2.100 1.00 0.00 H new ATOM 0 HG SER A 2 18.523 -14.941 -2.461 1.00 0.00 H new ATOM 21 N MET A 3 14.919 -17.045 -5.110 1.00 0.00 N ATOM 22 CA MET A 3 13.986 -17.000 -6.226 1.00 0.00 C ATOM 23 C MET A 3 12.995 -18.155 -6.118 1.00 0.00 C ATOM 24 O MET A 3 12.946 -19.044 -6.973 1.00 0.00 O ATOM 25 CB MET A 3 14.735 -17.061 -7.559 1.00 0.00 C ATOM 26 CG MET A 3 13.892 -16.650 -8.758 1.00 0.00 C ATOM 27 SD MET A 3 13.092 -15.050 -8.538 1.00 0.00 S ATOM 28 CE MET A 3 12.851 -14.562 -10.249 1.00 0.00 C ATOM 0 H MET A 3 15.768 -17.580 -5.293 1.00 0.00 H new ATOM 0 HA MET A 3 13.439 -16.058 -6.188 1.00 0.00 H new ATOM 0 HB2 MET A 3 15.610 -16.414 -7.503 1.00 0.00 H new ATOM 0 HB3 MET A 3 15.099 -18.077 -7.714 1.00 0.00 H new ATOM 0 HG2 MET A 3 14.524 -16.615 -9.645 1.00 0.00 H new ATOM 0 HG3 MET A 3 13.131 -17.409 -8.938 1.00 0.00 H new ATOM 0 HE1 MET A 3 12.364 -13.587 -10.284 1.00 0.00 H new ATOM 0 HE2 MET A 3 13.817 -14.503 -10.750 1.00 0.00 H new ATOM 0 HE3 MET A 3 12.225 -15.299 -10.753 1.00 0.00 H new ATOM 38 N ASN A 4 12.225 -18.143 -5.046 1.00 0.00 N ATOM 39 CA ASN A 4 11.244 -19.185 -4.791 1.00 0.00 C ATOM 40 C ASN A 4 9.873 -18.571 -4.554 1.00 0.00 C ATOM 41 O ASN A 4 9.768 -17.409 -4.161 1.00 0.00 O ATOM 42 CB ASN A 4 11.661 -20.019 -3.580 1.00 0.00 C ATOM 43 CG ASN A 4 11.275 -21.476 -3.720 1.00 0.00 C ATOM 44 OD1 ASN A 4 10.236 -21.806 -4.291 1.00 0.00 O ATOM 45 ND2 ASN A 4 12.111 -22.356 -3.197 1.00 0.00 N ATOM 0 H ASN A 4 12.260 -17.417 -4.331 1.00 0.00 H new ATOM 0 HA ASN A 4 11.192 -19.835 -5.665 1.00 0.00 H new ATOM 0 HB2 ASN A 4 12.740 -19.944 -3.445 1.00 0.00 H new ATOM 0 HB3 ASN A 4 11.198 -19.608 -2.683 1.00 0.00 H new ATOM 0 HD21 ASN A 4 11.906 -23.353 -3.258 1.00 0.00 H new ATOM 0 HD22 ASN A 4 12.961 -22.038 -2.732 1.00 0.00 H new ATOM 52 N ALA A 5 8.829 -19.355 -4.788 1.00 0.00 N ATOM 53 CA ALA A 5 7.455 -18.878 -4.652 1.00 0.00 C ATOM 54 C ALA A 5 7.120 -18.449 -3.215 1.00 0.00 C ATOM 55 O ALA A 5 6.695 -17.313 -2.994 1.00 0.00 O ATOM 56 CB ALA A 5 6.473 -19.932 -5.151 1.00 0.00 C ATOM 0 H ALA A 5 8.907 -20.331 -5.075 1.00 0.00 H new ATOM 0 HA ALA A 5 7.360 -17.987 -5.273 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.454 -19.560 -5.042 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.671 -20.146 -6.201 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.591 -20.844 -4.567 1.00 0.00 H new ATOM 62 N PRO A 6 7.311 -19.331 -2.209 1.00 0.00 N ATOM 63 CA PRO A 6 6.977 -19.000 -0.819 1.00 0.00 C ATOM 64 C PRO A 6 7.898 -17.930 -0.246 1.00 0.00 C ATOM 65 O PRO A 6 7.529 -17.214 0.684 1.00 0.00 O ATOM 66 CB PRO A 6 7.150 -20.323 -0.071 1.00 0.00 C ATOM 67 CG PRO A 6 8.068 -21.137 -0.913 1.00 0.00 C ATOM 68 CD PRO A 6 7.850 -20.699 -2.335 1.00 0.00 C ATOM 0 HA PRO A 6 5.972 -18.587 -0.732 1.00 0.00 H new ATOM 0 HB2 PRO A 6 7.568 -20.161 0.922 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.192 -20.826 0.065 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.105 -20.983 -0.615 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.858 -22.200 -0.799 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.780 -20.711 -2.903 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.152 -21.357 -2.853 1.00 0.00 H new ATOM 76 N ALA A 7 9.089 -17.806 -0.826 1.00 0.00 N ATOM 77 CA ALA A 7 10.060 -16.815 -0.378 1.00 0.00 C ATOM 78 C ALA A 7 9.565 -15.408 -0.670 1.00 0.00 C ATOM 79 O ALA A 7 9.913 -14.453 0.022 1.00 0.00 O ATOM 80 CB ALA A 7 11.413 -17.057 -1.033 1.00 0.00 C ATOM 0 H ALA A 7 9.404 -18.381 -1.608 1.00 0.00 H new ATOM 0 HA ALA A 7 10.180 -16.916 0.701 1.00 0.00 H new ATOM 0 HB1 ALA A 7 12.124 -16.307 -0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.774 -18.050 -0.766 1.00 0.00 H new ATOM 0 HB3 ALA A 7 11.311 -16.987 -2.116 1.00 0.00 H new ATOM 86 N ARG A 8 8.746 -15.295 -1.697 1.00 0.00 N ATOM 87 CA ARG A 8 8.137 -14.023 -2.053 1.00 0.00 C ATOM 88 C ARG A 8 6.794 -13.870 -1.355 1.00 0.00 C ATOM 89 O ARG A 8 6.459 -12.793 -0.864 1.00 0.00 O ATOM 90 CB ARG A 8 7.954 -13.921 -3.567 1.00 0.00 C ATOM 91 CG ARG A 8 8.990 -13.038 -4.243 1.00 0.00 C ATOM 92 CD ARG A 8 8.833 -13.048 -5.756 1.00 0.00 C ATOM 93 NE ARG A 8 9.524 -14.184 -6.367 1.00 0.00 N ATOM 94 CZ ARG A 8 9.124 -14.796 -7.481 1.00 0.00 C ATOM 95 NH1 ARG A 8 8.061 -14.357 -8.141 1.00 0.00 N ATOM 96 NH2 ARG A 8 9.801 -15.838 -7.946 1.00 0.00 N ATOM 0 H ARG A 8 8.484 -16.072 -2.304 1.00 0.00 H new ATOM 0 HA ARG A 8 8.799 -13.221 -1.727 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.002 -14.920 -3.999 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.959 -13.529 -3.780 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.895 -12.017 -3.874 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.990 -13.381 -3.978 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.774 -13.087 -6.011 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.226 -12.119 -6.168 1.00 0.00 H new ATOM 0 HE ARG A 8 10.368 -14.530 -5.910 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.545 -13.547 -7.796 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.759 -14.829 -8.993 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.628 -16.171 -7.451 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.494 -16.306 -8.799 1.00 0.00 H new ATOM 110 N ALA A 9 6.045 -14.967 -1.283 1.00 0.00 N ATOM 111 CA ALA A 9 4.718 -14.962 -0.672 1.00 0.00 C ATOM 112 C ALA A 9 4.771 -14.523 0.791 1.00 0.00 C ATOM 113 O ALA A 9 3.833 -13.902 1.296 1.00 0.00 O ATOM 114 CB ALA A 9 4.089 -16.340 -0.781 1.00 0.00 C ATOM 0 H ALA A 9 6.336 -15.876 -1.642 1.00 0.00 H new ATOM 0 HA ALA A 9 4.106 -14.240 -1.213 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.100 -16.326 -0.323 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.998 -16.616 -1.831 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.717 -17.068 -0.267 1.00 0.00 H new ATOM 120 N ALA A 10 5.878 -14.836 1.455 1.00 0.00 N ATOM 121 CA ALA A 10 6.064 -14.487 2.860 1.00 0.00 C ATOM 122 C ALA A 10 6.145 -12.974 3.062 1.00 0.00 C ATOM 123 O ALA A 10 5.884 -12.470 4.155 1.00 0.00 O ATOM 124 CB ALA A 10 7.318 -15.158 3.403 1.00 0.00 C ATOM 0 H ALA A 10 6.665 -15.334 1.040 1.00 0.00 H new ATOM 0 HA ALA A 10 5.194 -14.847 3.410 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.448 -14.891 4.452 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.220 -16.240 3.313 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.185 -14.824 2.833 1.00 0.00 H new ATOM 130 N ALA A 11 6.513 -12.246 2.012 1.00 0.00 N ATOM 131 CA ALA A 11 6.613 -10.792 2.089 1.00 0.00 C ATOM 132 C ALA A 11 5.491 -10.127 1.300 1.00 0.00 C ATOM 133 O ALA A 11 5.231 -8.931 1.444 1.00 0.00 O ATOM 134 CB ALA A 11 7.973 -10.329 1.579 1.00 0.00 C ATOM 0 H ALA A 11 6.746 -12.638 1.100 1.00 0.00 H new ATOM 0 HA ALA A 11 6.512 -10.496 3.133 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.035 -9.243 1.642 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.760 -10.773 2.188 1.00 0.00 H new ATOM 0 HB3 ALA A 11 8.098 -10.640 0.542 1.00 0.00 H new ATOM 140 N LYS A 12 4.821 -10.914 0.474 1.00 0.00 N ATOM 141 CA LYS A 12 3.744 -10.409 -0.361 1.00 0.00 C ATOM 142 C LYS A 12 2.470 -10.205 0.452 1.00 0.00 C ATOM 143 O LYS A 12 1.784 -9.206 0.279 1.00 0.00 O ATOM 144 CB LYS A 12 3.475 -11.363 -1.519 1.00 0.00 C ATOM 145 CG LYS A 12 2.714 -10.719 -2.667 1.00 0.00 C ATOM 146 CD LYS A 12 1.761 -11.706 -3.310 1.00 0.00 C ATOM 147 CE LYS A 12 0.963 -11.064 -4.432 1.00 0.00 C ATOM 148 NZ LYS A 12 -0.344 -11.740 -4.632 1.00 0.00 N ATOM 0 H LYS A 12 5.006 -11.911 0.364 1.00 0.00 H new ATOM 0 HA LYS A 12 4.055 -9.444 -0.761 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.425 -11.747 -1.892 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.908 -12.218 -1.151 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.157 -9.857 -2.300 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.418 -10.350 -3.413 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.324 -12.553 -3.702 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.079 -12.098 -2.556 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.797 -10.011 -4.204 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.539 -11.103 -5.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.853 -11.286 -5.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.185 -12.743 -4.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.910 -11.666 -3.763 1.00 0.00 H new ATOM 162 N THR A 13 2.171 -11.166 1.326 1.00 0.00 N ATOM 163 CA THR A 13 0.962 -11.151 2.156 1.00 0.00 C ATOM 164 C THR A 13 0.652 -9.774 2.748 1.00 0.00 C ATOM 165 O THR A 13 -0.489 -9.314 2.688 1.00 0.00 O ATOM 166 CB THR A 13 1.086 -12.167 3.303 1.00 0.00 C ATOM 167 OG1 THR A 13 2.422 -12.693 3.341 1.00 0.00 O ATOM 168 CG2 THR A 13 0.093 -13.302 3.130 1.00 0.00 C ATOM 0 H THR A 13 2.763 -11.982 1.480 1.00 0.00 H new ATOM 0 HA THR A 13 0.140 -11.418 1.492 1.00 0.00 H new ATOM 0 HB THR A 13 0.866 -11.657 4.241 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.498 -13.339 4.074 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.200 -14.008 3.954 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.921 -12.901 3.125 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.285 -13.813 2.187 1.00 0.00 H new ATOM 176 N ALA A 14 1.663 -9.117 3.309 1.00 0.00 N ATOM 177 CA ALA A 14 1.474 -7.805 3.915 1.00 0.00 C ATOM 178 C ALA A 14 1.026 -6.781 2.878 1.00 0.00 C ATOM 179 O ALA A 14 0.023 -6.093 3.064 1.00 0.00 O ATOM 180 CB ALA A 14 2.755 -7.344 4.593 1.00 0.00 C ATOM 0 H ALA A 14 2.618 -9.471 3.356 1.00 0.00 H new ATOM 0 HA ALA A 14 0.690 -7.891 4.667 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.597 -6.363 5.040 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.032 -8.057 5.370 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.555 -7.282 3.855 1.00 0.00 H new ATOM 186 N ALA A 15 1.759 -6.707 1.774 1.00 0.00 N ATOM 187 CA ALA A 15 1.453 -5.760 0.710 1.00 0.00 C ATOM 188 C ALA A 15 0.148 -6.132 0.014 1.00 0.00 C ATOM 189 O ALA A 15 -0.570 -5.268 -0.490 1.00 0.00 O ATOM 190 CB ALA A 15 2.594 -5.715 -0.292 1.00 0.00 C ATOM 0 H ALA A 15 2.573 -7.294 1.592 1.00 0.00 H new ATOM 0 HA ALA A 15 1.332 -4.771 1.151 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.356 -5.004 -1.083 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.509 -5.403 0.212 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.737 -6.705 -0.725 1.00 0.00 H new ATOM 196 N ASP A 16 -0.161 -7.422 0.021 1.00 0.00 N ATOM 197 CA ASP A 16 -1.373 -7.937 -0.603 1.00 0.00 C ATOM 198 C ASP A 16 -2.594 -7.467 0.170 1.00 0.00 C ATOM 199 O ASP A 16 -3.593 -7.040 -0.412 1.00 0.00 O ATOM 200 CB ASP A 16 -1.338 -9.469 -0.636 1.00 0.00 C ATOM 201 CG ASP A 16 -1.721 -10.041 -1.986 1.00 0.00 C ATOM 202 OD1 ASP A 16 -2.321 -9.317 -2.805 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.431 -11.229 -2.232 1.00 0.00 O ATOM 0 H ASP A 16 0.419 -8.139 0.458 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.430 -7.561 -1.625 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.336 -9.810 -0.374 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.016 -9.859 0.123 1.00 0.00 H new ATOM 208 N ALA A 17 -2.496 -7.535 1.492 1.00 0.00 N ATOM 209 CA ALA A 17 -3.566 -7.085 2.364 1.00 0.00 C ATOM 210 C ALA A 17 -3.681 -5.564 2.322 1.00 0.00 C ATOM 211 O ALA A 17 -4.781 -5.015 2.346 1.00 0.00 O ATOM 212 CB ALA A 17 -3.329 -7.562 3.789 1.00 0.00 C ATOM 0 H ALA A 17 -1.680 -7.900 1.983 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.504 -7.513 2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.141 -7.215 4.428 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.293 -8.651 3.807 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.383 -7.162 4.154 1.00 0.00 H new ATOM 218 N LEU A 18 -2.533 -4.897 2.243 1.00 0.00 N ATOM 219 CA LEU A 18 -2.490 -3.438 2.177 1.00 0.00 C ATOM 220 C LEU A 18 -3.192 -2.929 0.925 1.00 0.00 C ATOM 221 O LEU A 18 -4.045 -2.051 0.998 1.00 0.00 O ATOM 222 CB LEU A 18 -1.040 -2.944 2.193 1.00 0.00 C ATOM 223 CG LEU A 18 -0.330 -3.046 3.543 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.941 -2.217 3.525 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.245 -2.593 4.675 1.00 0.00 C ATOM 0 H LEU A 18 -1.617 -5.345 2.223 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.011 -3.048 3.052 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.471 -3.514 1.458 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.025 -1.903 1.871 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.069 -4.090 3.718 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.440 -2.295 4.491 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.604 -2.585 2.742 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.692 -1.174 3.329 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.717 -2.675 5.625 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.540 -1.556 4.512 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.134 -3.223 4.699 1.00 0.00 H new ATOM 237 N ALA A 19 -2.820 -3.490 -0.222 1.00 0.00 N ATOM 238 CA ALA A 19 -3.428 -3.118 -1.494 1.00 0.00 C ATOM 239 C ALA A 19 -4.948 -3.231 -1.439 1.00 0.00 C ATOM 240 O ALA A 19 -5.657 -2.361 -1.942 1.00 0.00 O ATOM 241 CB ALA A 19 -2.874 -3.975 -2.618 1.00 0.00 C ATOM 0 H ALA A 19 -2.098 -4.206 -0.296 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.178 -2.075 -1.690 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.339 -3.684 -3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.795 -3.833 -2.686 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.090 -5.024 -2.416 1.00 0.00 H new ATOM 247 N ALA A 20 -5.442 -4.295 -0.816 1.00 0.00 N ATOM 248 CA ALA A 20 -6.878 -4.504 -0.686 1.00 0.00 C ATOM 249 C ALA A 20 -7.492 -3.500 0.284 1.00 0.00 C ATOM 250 O ALA A 20 -8.564 -2.952 0.029 1.00 0.00 O ATOM 251 CB ALA A 20 -7.164 -5.925 -0.224 1.00 0.00 C ATOM 0 H ALA A 20 -4.869 -5.025 -0.393 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.333 -4.352 -1.665 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.241 -6.068 -0.131 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.766 -6.631 -0.952 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.691 -6.095 0.743 1.00 0.00 H new ATOM 257 N ALA A 21 -6.806 -3.264 1.396 1.00 0.00 N ATOM 258 CA ALA A 21 -7.276 -2.322 2.405 1.00 0.00 C ATOM 259 C ALA A 21 -7.343 -0.906 1.844 1.00 0.00 C ATOM 260 O ALA A 21 -8.327 -0.196 2.045 1.00 0.00 O ATOM 261 CB ALA A 21 -6.375 -2.364 3.629 1.00 0.00 C ATOM 0 H ALA A 21 -5.919 -3.714 1.622 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.283 -2.617 2.700 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.739 -1.655 4.373 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.381 -3.369 4.051 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.358 -2.098 3.341 1.00 0.00 H new ATOM 267 N LYS A 22 -6.310 -0.519 1.105 1.00 0.00 N ATOM 268 CA LYS A 22 -6.241 0.817 0.534 1.00 0.00 C ATOM 269 C LYS A 22 -7.277 0.966 -0.571 1.00 0.00 C ATOM 270 O LYS A 22 -7.931 2.002 -0.691 1.00 0.00 O ATOM 271 CB LYS A 22 -4.839 1.092 -0.013 1.00 0.00 C ATOM 272 CG LYS A 22 -3.956 1.870 0.946 1.00 0.00 C ATOM 273 CD LYS A 22 -3.222 0.944 1.903 1.00 0.00 C ATOM 274 CE LYS A 22 -2.328 1.719 2.858 1.00 0.00 C ATOM 275 NZ LYS A 22 -0.950 1.873 2.322 1.00 0.00 N ATOM 0 H LYS A 22 -5.510 -1.113 0.888 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.455 1.544 1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.357 0.143 -0.249 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.925 1.647 -0.947 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.233 2.458 0.381 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.565 2.573 1.514 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.946 0.362 2.473 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.620 0.235 1.334 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.759 2.703 3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.289 1.204 3.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.371 2.407 3.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.529 0.934 2.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.984 2.386 1.418 1.00 0.00 H new ATOM 289 N LYS A 23 -7.412 -0.085 -1.372 1.00 0.00 N ATOM 290 CA LYS A 23 -8.431 -0.145 -2.416 1.00 0.00 C ATOM 291 C LYS A 23 -9.813 0.075 -1.824 1.00 0.00 C ATOM 292 O LYS A 23 -10.533 0.975 -2.230 1.00 0.00 O ATOM 293 CB LYS A 23 -8.401 -1.508 -3.107 1.00 0.00 C ATOM 294 CG LYS A 23 -8.526 -1.446 -4.617 1.00 0.00 C ATOM 295 CD LYS A 23 -9.681 -0.557 -5.066 1.00 0.00 C ATOM 296 CE LYS A 23 -10.625 -1.297 -6.001 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.684 -0.406 -6.550 1.00 0.00 N ATOM 0 H LYS A 23 -6.822 -0.916 -1.318 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.218 0.640 -3.142 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.468 -2.011 -2.852 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.212 -2.120 -2.712 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.595 -1.070 -5.041 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.672 -2.453 -5.009 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.232 -0.207 -4.193 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.287 0.326 -5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.055 -1.730 -6.823 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.090 -2.124 -5.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.294 -0.948 -7.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.257 -0.026 -5.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.242 0.379 -7.070 1.00 0.00 H new ATOM 311 N THR A 24 -10.165 -0.765 -0.864 1.00 0.00 N ATOM 312 CA THR A 24 -11.460 -0.702 -0.212 1.00 0.00 C ATOM 313 C THR A 24 -11.699 0.672 0.434 1.00 0.00 C ATOM 314 O THR A 24 -12.812 1.198 0.386 1.00 0.00 O ATOM 315 CB THR A 24 -11.574 -1.839 0.829 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.299 -2.940 0.269 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.249 -1.383 2.111 1.00 0.00 C ATOM 0 H THR A 24 -9.560 -1.509 -0.516 1.00 0.00 H new ATOM 0 HA THR A 24 -12.236 -0.837 -0.966 1.00 0.00 H new ATOM 0 HB THR A 24 -10.560 -2.148 1.084 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.367 -3.658 0.932 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.305 -2.218 2.810 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.672 -0.574 2.558 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.255 -1.030 1.887 1.00 0.00 H new ATOM 325 N ALA A 25 -10.652 1.250 1.019 1.00 0.00 N ATOM 326 CA ALA A 25 -10.749 2.576 1.617 1.00 0.00 C ATOM 327 C ALA A 25 -11.095 3.625 0.561 1.00 0.00 C ATOM 328 O ALA A 25 -12.040 4.401 0.723 1.00 0.00 O ATOM 329 CB ALA A 25 -9.449 2.934 2.322 1.00 0.00 C ATOM 0 H ALA A 25 -9.730 0.821 1.091 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.552 2.562 2.354 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.536 3.927 2.764 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.247 2.204 3.106 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.631 2.928 1.602 1.00 0.00 H new ATOM 335 N ALA A 26 -10.331 3.637 -0.527 1.00 0.00 N ATOM 336 CA ALA A 26 -10.586 4.551 -1.634 1.00 0.00 C ATOM 337 C ALA A 26 -11.925 4.235 -2.295 1.00 0.00 C ATOM 338 O ALA A 26 -12.629 5.130 -2.758 1.00 0.00 O ATOM 339 CB ALA A 26 -9.458 4.485 -2.652 1.00 0.00 C ATOM 0 H ALA A 26 -9.529 3.023 -0.665 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.631 5.565 -1.237 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.666 5.174 -3.471 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.519 4.763 -2.173 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.379 3.470 -3.043 1.00 0.00 H new ATOM 345 N ASP A 27 -12.260 2.950 -2.329 1.00 0.00 N ATOM 346 CA ASP A 27 -13.533 2.480 -2.872 1.00 0.00 C ATOM 347 C ASP A 27 -14.700 3.073 -2.099 1.00 0.00 C ATOM 348 O ASP A 27 -15.721 3.433 -2.679 1.00 0.00 O ATOM 349 CB ASP A 27 -13.610 0.952 -2.820 1.00 0.00 C ATOM 350 CG ASP A 27 -14.380 0.364 -3.985 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.623 0.284 -3.907 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.744 -0.036 -4.979 1.00 0.00 O ATOM 0 H ASP A 27 -11.658 2.203 -1.981 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.593 2.806 -3.911 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.600 0.542 -2.813 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.084 0.648 -1.887 1.00 0.00 H new ATOM 357 N ALA A 28 -14.540 3.167 -0.785 1.00 0.00 N ATOM 358 CA ALA A 28 -15.550 3.774 0.073 1.00 0.00 C ATOM 359 C ALA A 28 -15.776 5.233 -0.308 1.00 0.00 C ATOM 360 O ALA A 28 -16.916 5.682 -0.439 1.00 0.00 O ATOM 361 CB ALA A 28 -15.145 3.659 1.537 1.00 0.00 C ATOM 0 H ALA A 28 -13.716 2.829 -0.288 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.487 3.236 -0.069 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.910 4.117 2.163 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.040 2.607 1.804 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.195 4.170 1.693 1.00 0.00 H new ATOM 367 N ALA A 29 -14.685 5.966 -0.500 1.00 0.00 N ATOM 368 CA ALA A 29 -14.758 7.360 -0.925 1.00 0.00 C ATOM 369 C ALA A 29 -15.362 7.472 -2.321 1.00 0.00 C ATOM 370 O ALA A 29 -16.078 8.425 -2.627 1.00 0.00 O ATOM 371 CB ALA A 29 -13.375 7.992 -0.893 1.00 0.00 C ATOM 0 H ALA A 29 -13.736 5.617 -0.368 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.406 7.896 -0.232 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.443 9.032 -1.212 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.979 7.949 0.121 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.711 7.449 -1.565 1.00 0.00 H new ATOM 377 N ALA A 30 -15.079 6.482 -3.155 1.00 0.00 N ATOM 378 CA ALA A 30 -15.600 6.446 -4.514 1.00 0.00 C ATOM 379 C ALA A 30 -17.074 6.041 -4.527 1.00 0.00 C ATOM 380 O ALA A 30 -17.756 6.181 -5.539 1.00 0.00 O ATOM 381 CB ALA A 30 -14.778 5.496 -5.371 1.00 0.00 C ATOM 0 H ALA A 30 -14.487 5.688 -2.912 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.524 7.449 -4.933 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.180 5.480 -6.384 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.742 5.833 -5.397 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -14.822 4.493 -4.947 1.00 0.00 H new ATOM 387 N ALA A 31 -17.559 5.535 -3.398 1.00 0.00 N ATOM 388 CA ALA A 31 -18.953 5.137 -3.278 1.00 0.00 C ATOM 389 C ALA A 31 -19.804 6.307 -2.817 1.00 0.00 C ATOM 390 O ALA A 31 -21.008 6.177 -2.600 1.00 0.00 O ATOM 391 CB ALA A 31 -19.089 3.964 -2.320 1.00 0.00 C ATOM 0 H ALA A 31 -17.005 5.392 -2.554 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.309 4.823 -4.259 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.138 3.678 -2.241 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.510 3.120 -2.694 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.717 4.252 -1.337 1.00 0.00 H new ATOM 397 N ALA A 32 -19.166 7.456 -2.677 1.00 0.00 N ATOM 398 CA ALA A 32 -19.859 8.666 -2.273 1.00 0.00 C ATOM 399 C ALA A 32 -20.497 9.335 -3.482 1.00 0.00 C ATOM 400 O ALA A 32 -20.030 10.373 -3.958 1.00 0.00 O ATOM 401 CB ALA A 32 -18.906 9.619 -1.569 1.00 0.00 C ATOM 0 H ALA A 32 -18.166 7.576 -2.838 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.648 8.398 -1.571 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -19.444 10.520 -1.274 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.496 9.135 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -18.094 9.887 -2.245 1.00 0.00 H new ATOM 407 N ALA A 33 -21.547 8.714 -3.992 1.00 0.00 N ATOM 408 CA ALA A 33 -22.271 9.245 -5.131 1.00 0.00 C ATOM 409 C ALA A 33 -23.051 10.489 -4.728 1.00 0.00 C ATOM 410 O ALA A 33 -23.654 10.524 -3.653 1.00 0.00 O ATOM 411 CB ALA A 33 -23.204 8.190 -5.699 1.00 0.00 C ATOM 0 H ALA A 33 -21.918 7.835 -3.631 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.554 9.524 -5.903 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -23.741 8.602 -6.553 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -22.623 7.325 -6.018 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -23.918 7.886 -4.934 1.00 0.00 H new ATOM 417 N ALA A 34 -23.027 11.497 -5.600 1.00 0.00 N ATOM 418 CA ALA A 34 -23.675 12.786 -5.352 1.00 0.00 C ATOM 419 C ALA A 34 -22.959 13.557 -4.249 1.00 0.00 C ATOM 420 O ALA A 34 -23.549 14.404 -3.583 1.00 0.00 O ATOM 421 CB ALA A 34 -25.154 12.618 -5.023 1.00 0.00 C ATOM 0 H ALA A 34 -22.555 11.443 -6.503 1.00 0.00 H new ATOM 0 HA ALA A 34 -23.606 13.366 -6.272 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -25.601 13.596 -4.845 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -25.660 12.135 -5.859 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -25.260 12.003 -4.130 1.00 0.00 H new ATOM 427 N ALA A 35 -21.684 13.255 -4.058 1.00 0.00 N ATOM 428 CA ALA A 35 -20.865 13.970 -3.098 1.00 0.00 C ATOM 429 C ALA A 35 -19.719 14.670 -3.812 1.00 0.00 C ATOM 430 O ALA A 35 -19.208 14.106 -4.803 1.00 0.00 O ATOM 431 CB ALA A 35 -20.336 13.025 -2.032 1.00 0.00 C ATOM 432 OXT ALA A 35 -19.353 15.791 -3.404 1.00 0.00 O ATOM 0 H ALA A 35 -21.194 12.514 -4.560 1.00 0.00 H new ATOM 0 HA ALA A 35 -21.481 14.721 -2.605 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -19.724 13.583 -1.323 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -21.173 12.564 -1.506 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -19.731 12.249 -2.501 1.00 0.00 H new TER 438 ALA A 35