USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 229 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 ILE C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Set 1.1: A 3 TYR OH : rot 122:sc= 0.143 USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 29:sc= 0.351 USER MOD Single : A 2 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00526) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0211 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0224 USER MOD Single : A 19 THR OG1 : rot 180:sc=0.000227 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 19.384 22.801 -16.169 1.00 0.00 N ATOM 2 CA SER A 1 20.516 22.120 -15.517 1.00 0.00 C ATOM 3 C SER A 1 21.836 22.810 -15.916 1.00 0.00 C ATOM 4 O SER A 1 22.118 22.933 -17.114 1.00 0.00 O ATOM 5 CB SER A 1 20.534 20.640 -15.919 1.00 0.00 C ATOM 6 OG SER A 1 20.682 20.489 -17.326 1.00 0.00 O ATOM 0 H1 SER A 1 18.495 22.334 -15.898 1.00 0.00 H new ATOM 0 H2 SER A 1 19.358 23.796 -15.868 1.00 0.00 H new ATOM 0 H3 SER A 1 19.499 22.754 -17.202 1.00 0.00 H new ATOM 0 HA SER A 1 20.404 22.182 -14.435 1.00 0.00 H new ATOM 0 HB2 SER A 1 21.352 20.132 -15.408 1.00 0.00 H new ATOM 0 HB3 SER A 1 19.610 20.161 -15.595 1.00 0.00 H new ATOM 0 HG SER A 1 21.181 21.251 -17.686 1.00 0.00 H new ATOM 14 N LYS A 2 22.628 23.235 -14.912 1.00 0.00 N ATOM 15 CA LYS A 2 23.944 23.880 -15.108 1.00 0.00 C ATOM 16 C LYS A 2 25.001 22.854 -14.625 1.00 0.00 C ATOM 17 O LYS A 2 25.047 22.542 -13.430 1.00 0.00 O ATOM 18 CB LYS A 2 23.926 25.215 -14.304 1.00 0.00 C ATOM 19 CG LYS A 2 25.126 26.194 -14.433 1.00 0.00 C ATOM 20 CD LYS A 2 26.425 25.902 -13.618 1.00 0.00 C ATOM 21 CE LYS A 2 26.445 26.259 -12.112 1.00 0.00 C ATOM 22 NZ LYS A 2 26.596 27.704 -11.846 1.00 0.00 N ATOM 0 H LYS A 2 22.370 23.139 -13.930 1.00 0.00 H new ATOM 0 HA LYS A 2 24.180 24.140 -16.140 1.00 0.00 H new ATOM 0 HB2 LYS A 2 23.026 25.759 -14.592 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.822 24.961 -13.249 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.401 26.242 -15.487 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.775 27.186 -14.150 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.642 24.838 -13.710 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.245 26.437 -14.097 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.521 25.909 -11.652 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.263 25.723 -11.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.686 27.861 -10.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.447 28.058 -12.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.761 28.212 -12.201 1.00 0.00 H new ATOM 36 N TYR A 3 25.860 22.382 -15.558 1.00 0.00 N ATOM 37 CA TYR A 3 27.072 21.587 -15.264 1.00 0.00 C ATOM 38 C TYR A 3 28.211 22.594 -14.927 1.00 0.00 C ATOM 39 O TYR A 3 28.341 23.636 -15.585 1.00 0.00 O ATOM 40 CB TYR A 3 27.365 20.646 -16.475 1.00 0.00 C ATOM 41 CG TYR A 3 27.825 21.174 -17.875 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.140 22.172 -18.569 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.879 20.536 -18.526 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.500 22.522 -19.854 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.214 20.866 -19.825 1.00 0.00 C ATOM 46 CZ TYR A 3 28.530 21.862 -20.487 1.00 0.00 C ATOM 47 OH TYR A 3 28.883 22.204 -21.766 1.00 0.00 O ATOM 0 H TYR A 3 25.726 22.547 -16.556 1.00 0.00 H new ATOM 0 HA TYR A 3 26.959 20.927 -14.404 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.130 19.944 -16.143 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.456 20.070 -16.646 1.00 0.00 H new ATOM 0 HD1 TYR A 3 26.314 22.679 -18.092 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.442 19.773 -18.008 1.00 0.00 H new ATOM 0 HE1 TYR A 3 26.973 23.315 -20.364 1.00 0.00 H new ATOM 0 HE2 TYR A 3 30.015 20.341 -20.324 1.00 0.00 H new ATOM 0 HH TYR A 3 29.826 22.469 -21.785 1.00 0.00 H new ATOM 57 N GLU A 4 28.917 22.328 -13.812 1.00 0.00 N ATOM 58 CA GLU A 4 30.089 23.128 -13.377 1.00 0.00 C ATOM 59 C GLU A 4 31.196 22.100 -13.665 1.00 0.00 C ATOM 60 O GLU A 4 31.376 21.136 -12.904 1.00 0.00 O ATOM 61 CB GLU A 4 29.989 23.606 -11.905 1.00 0.00 C ATOM 62 CG GLU A 4 31.294 24.230 -11.365 1.00 0.00 C ATOM 63 CD GLU A 4 31.137 24.826 -9.974 1.00 0.00 C ATOM 64 OE1 GLU A 4 31.289 24.083 -8.981 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.861 26.040 -9.868 1.00 0.00 O ATOM 0 H GLU A 4 28.696 21.555 -13.185 1.00 0.00 H new ATOM 0 HA GLU A 4 30.232 24.086 -13.876 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.186 24.338 -11.824 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.714 22.760 -11.275 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.072 23.467 -11.342 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.630 25.007 -12.051 1.00 0.00 H new ATOM 72 N TYR A 5 31.883 22.348 -14.792 1.00 0.00 N ATOM 73 CA TYR A 5 32.740 21.335 -15.412 1.00 0.00 C ATOM 74 C TYR A 5 34.158 21.916 -15.582 1.00 0.00 C ATOM 75 O TYR A 5 34.426 22.606 -16.571 1.00 0.00 O ATOM 76 CB TYR A 5 31.962 20.817 -16.674 1.00 0.00 C ATOM 77 CG TYR A 5 32.022 21.573 -18.018 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.345 22.772 -18.197 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.667 21.002 -19.108 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.317 23.378 -19.438 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.683 21.637 -20.332 1.00 0.00 C ATOM 82 CZ TYR A 5 32.001 22.823 -20.500 1.00 0.00 C ATOM 83 OH TYR A 5 32.015 23.457 -21.715 1.00 0.00 O ATOM 0 H TYR A 5 31.859 23.239 -15.288 1.00 0.00 H new ATOM 0 HA TYR A 5 32.935 20.442 -14.819 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.307 19.801 -16.865 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.911 20.749 -16.394 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.838 23.233 -17.362 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.162 20.049 -18.995 1.00 0.00 H new ATOM 0 HE1 TYR A 5 30.757 24.291 -19.578 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.229 21.206 -21.158 1.00 0.00 H new ATOM 0 HH TYR A 5 32.543 22.932 -22.352 1.00 0.00 H new ATOM 93 N THR A 6 35.047 21.614 -14.598 1.00 0.00 N ATOM 94 CA THR A 6 36.492 21.950 -14.637 1.00 0.00 C ATOM 95 C THR A 6 37.204 20.873 -15.488 1.00 0.00 C ATOM 96 O THR A 6 37.182 19.690 -15.129 1.00 0.00 O ATOM 97 CB THR A 6 37.159 22.014 -13.218 1.00 0.00 C ATOM 98 OG1 THR A 6 36.510 21.164 -12.278 1.00 0.00 O ATOM 99 CG2 THR A 6 37.282 23.407 -12.605 1.00 0.00 C ATOM 0 H THR A 6 34.774 21.124 -13.746 1.00 0.00 H new ATOM 0 HA THR A 6 36.592 22.947 -15.067 1.00 0.00 H new ATOM 0 HB THR A 6 38.173 21.666 -13.417 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.959 21.234 -11.410 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.756 23.333 -11.626 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.888 24.038 -13.255 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.290 23.845 -12.495 1.00 0.00 H new ATOM 107 N ILE A 7 37.849 21.329 -16.583 1.00 0.00 N ATOM 108 CA ILE A 7 38.616 20.458 -17.516 1.00 0.00 C ATOM 109 C ILE A 7 40.093 20.519 -16.941 1.00 0.00 C ATOM 110 O ILE A 7 40.646 21.620 -17.065 1.00 0.00 O ATOM 111 CB ILE A 7 38.467 20.777 -19.060 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.030 21.066 -19.625 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.186 19.701 -19.945 1.00 0.00 C ATOM 114 CD1 ILE A 7 35.912 20.020 -19.551 1.00 0.00 C ATOM 0 H ILE A 7 37.856 22.313 -16.851 1.00 0.00 H new ATOM 0 HA ILE A 7 38.220 19.443 -17.533 1.00 0.00 H new ATOM 0 HB ILE A 7 38.965 21.744 -19.130 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.663 21.957 -19.116 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.150 21.327 -20.677 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.062 19.954 -20.998 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.248 19.679 -19.700 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.749 18.721 -19.753 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.004 20.425 -19.998 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.215 19.125 -20.094 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.721 19.765 -18.509 1.00 0.00 H new HETATM 126 N DPR A 8 40.728 19.487 -16.264 1.00 0.00 N HETATM 127 CA DPR A 8 42.019 19.669 -15.548 1.00 0.00 C HETATM 128 CB DPR A 8 42.557 18.232 -15.449 1.00 0.00 C HETATM 129 CG DPR A 8 41.336 17.309 -15.437 1.00 0.00 C HETATM 130 CD DPR A 8 40.287 18.066 -16.247 1.00 0.00 C HETATM 131 C DPR A 8 41.780 20.420 -14.197 1.00 0.00 C HETATM 132 O DPR A 8 41.426 19.823 -13.173 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.563 16.342 -15.885 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.992 17.117 -14.421 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.300 17.969 -15.794 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.214 17.668 -17.259 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.208 18.003 -16.293 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.150 18.102 -14.544 1.00 0.00 H new HETATM 0 HA DPR A 8 42.757 20.303 -16.039 1.00 0.00 H new ATOM 140 N SER A 9 41.927 21.757 -14.285 1.00 0.00 N ATOM 141 CA SER A 9 41.496 22.739 -13.239 1.00 0.00 C ATOM 142 C SER A 9 40.808 24.022 -13.837 1.00 0.00 C ATOM 143 O SER A 9 40.614 25.012 -13.116 1.00 0.00 O ATOM 144 CB SER A 9 42.711 23.106 -12.362 1.00 0.00 C ATOM 145 OG SER A 9 43.704 23.759 -13.140 1.00 0.00 O ATOM 0 H SER A 9 42.355 22.205 -15.095 1.00 0.00 H new ATOM 0 HA SER A 9 40.730 22.262 -12.627 1.00 0.00 H new ATOM 0 HB2 SER A 9 42.395 23.755 -11.545 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.127 22.205 -11.911 1.00 0.00 H new ATOM 0 HG SER A 9 44.468 23.987 -12.570 1.00 0.00 H new ATOM 151 N TYR A 10 40.414 23.990 -15.136 1.00 0.00 N ATOM 152 CA TYR A 10 39.960 25.169 -15.906 1.00 0.00 C ATOM 153 C TYR A 10 38.418 25.131 -15.889 1.00 0.00 C ATOM 154 O TYR A 10 37.840 24.257 -16.548 1.00 0.00 O ATOM 155 CB TYR A 10 40.515 25.083 -17.367 1.00 0.00 C ATOM 156 CG TYR A 10 40.570 26.450 -18.080 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.446 26.974 -18.713 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.749 27.187 -18.082 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.502 28.204 -19.335 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.798 28.417 -18.708 1.00 0.00 C ATOM 161 CZ TYR A 10 40.678 28.925 -19.335 1.00 0.00 C ATOM 162 OH TYR A 10 40.732 30.149 -19.948 1.00 0.00 O ATOM 0 H TYR A 10 40.404 23.129 -15.683 1.00 0.00 H new ATOM 0 HA TYR A 10 40.321 26.104 -15.477 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.516 24.653 -17.343 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.890 24.404 -17.946 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.523 26.413 -18.717 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.629 26.796 -17.593 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.625 28.603 -19.822 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.717 28.984 -18.707 1.00 0.00 H new ATOM 0 HH TYR A 10 41.633 30.522 -19.854 1.00 0.00 H new ATOM 172 N THR A 11 37.753 26.043 -15.136 1.00 0.00 N ATOM 173 CA THR A 11 36.283 25.976 -14.891 1.00 0.00 C ATOM 174 C THR A 11 35.560 26.614 -16.112 1.00 0.00 C ATOM 175 O THR A 11 35.798 27.787 -16.422 1.00 0.00 O ATOM 176 CB THR A 11 35.878 26.665 -13.546 1.00 0.00 C ATOM 177 OG1 THR A 11 36.845 26.432 -12.527 1.00 0.00 O ATOM 178 CG2 THR A 11 34.524 26.233 -12.951 1.00 0.00 C ATOM 0 H THR A 11 38.209 26.836 -14.686 1.00 0.00 H new ATOM 0 HA THR A 11 35.978 24.935 -14.787 1.00 0.00 H new ATOM 0 HB THR A 11 35.808 27.714 -13.833 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.563 26.877 -11.701 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.346 26.773 -12.021 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.727 26.458 -13.660 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.540 25.162 -12.751 1.00 0.00 H new ATOM 186 N PHE A 12 34.693 25.810 -16.740 1.00 0.00 N ATOM 187 CA PHE A 12 33.751 26.262 -17.792 1.00 0.00 C ATOM 188 C PHE A 12 32.332 25.994 -17.202 1.00 0.00 C ATOM 189 O PHE A 12 32.139 25.014 -16.465 1.00 0.00 O ATOM 190 CB PHE A 12 33.956 25.442 -19.090 1.00 0.00 C ATOM 191 CG PHE A 12 35.306 25.434 -19.847 1.00 0.00 C ATOM 192 CD1 PHE A 12 36.354 24.661 -19.359 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.419 25.991 -21.117 1.00 0.00 C ATOM 194 CE1 PHE A 12 37.465 24.420 -20.137 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.532 25.735 -21.895 1.00 0.00 C ATOM 196 CZ PHE A 12 37.542 24.928 -21.412 1.00 0.00 C ATOM 0 H PHE A 12 34.619 24.814 -16.535 1.00 0.00 H new ATOM 0 HA PHE A 12 33.899 27.310 -18.052 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.725 24.405 -18.847 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.200 25.780 -19.799 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.296 24.247 -18.363 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.633 26.627 -21.497 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.279 23.829 -19.744 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.612 26.167 -22.882 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.393 24.696 -22.036 1.00 0.00 H new ATOM 206 N ARG A 13 31.341 26.851 -17.524 1.00 0.00 N ATOM 207 CA ARG A 13 29.988 26.799 -16.884 1.00 0.00 C ATOM 208 C ARG A 13 28.947 27.102 -17.991 1.00 0.00 C ATOM 209 O ARG A 13 29.029 28.168 -18.617 1.00 0.00 O ATOM 210 CB ARG A 13 29.807 27.779 -15.687 1.00 0.00 C ATOM 211 CG ARG A 13 30.818 27.667 -14.515 1.00 0.00 C ATOM 212 CD ARG A 13 30.494 28.567 -13.317 1.00 0.00 C ATOM 213 NE ARG A 13 31.524 28.397 -12.261 1.00 0.00 N ATOM 214 CZ ARG A 13 31.769 29.247 -11.230 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.121 30.395 -10.980 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.734 28.911 -10.395 1.00 0.00 N ATOM 0 H ARG A 13 31.441 27.590 -18.220 1.00 0.00 H new ATOM 0 HA ARG A 13 29.855 25.807 -16.453 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.852 28.797 -16.075 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.805 27.636 -15.283 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.853 26.631 -14.178 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.813 27.916 -14.883 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.455 29.609 -13.634 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.510 28.318 -12.920 1.00 0.00 H new ATOM 0 HE ARG A 13 32.104 27.560 -12.315 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.366 30.699 -11.595 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.383 30.964 -10.175 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.256 28.047 -10.540 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.958 29.515 -9.604 1.00 0.00 H new ATOM 230 N GLY A 14 27.994 26.170 -18.221 1.00 0.00 N ATOM 231 CA GLY A 14 26.987 26.281 -19.311 1.00 0.00 C ATOM 232 C GLY A 14 25.551 25.719 -18.991 1.00 0.00 C ATOM 233 O GLY A 14 25.348 25.432 -17.805 1.00 0.00 O ATOM 0 H GLY A 14 27.898 25.323 -17.662 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.891 27.332 -19.583 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.372 25.759 -20.187 1.00 0.00 H new ATOM 237 N PRO A 15 24.521 25.548 -19.913 1.00 0.00 N ATOM 238 CA PRO A 15 23.124 25.137 -19.524 1.00 0.00 C ATOM 239 C PRO A 15 22.689 23.674 -19.924 1.00 0.00 C ATOM 240 O PRO A 15 21.623 23.427 -20.507 1.00 0.00 O ATOM 241 CB PRO A 15 22.389 26.258 -20.281 1.00 0.00 C ATOM 242 CG PRO A 15 23.231 26.650 -21.511 1.00 0.00 C ATOM 243 CD PRO A 15 24.542 25.879 -21.366 1.00 0.00 C ATOM 0 HA PRO A 15 22.939 25.058 -18.453 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.400 25.921 -20.591 1.00 0.00 H new ATOM 0 HB3 PRO A 15 22.242 27.121 -19.631 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.720 26.386 -22.437 1.00 0.00 H new ATOM 0 HG3 PRO A 15 23.408 27.725 -21.540 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.566 24.987 -21.991 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.407 26.483 -21.638 1.00 0.00 H new ATOM 251 N GLY A 16 23.602 22.756 -19.598 1.00 0.00 N ATOM 252 CA GLY A 16 23.605 21.379 -20.118 1.00 0.00 C ATOM 253 C GLY A 16 24.174 20.347 -19.134 1.00 0.00 C ATOM 254 O GLY A 16 24.631 20.688 -18.036 1.00 0.00 O ATOM 0 H GLY A 16 24.372 22.947 -18.957 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.585 21.096 -20.377 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.188 21.349 -21.039 1.00 0.00 H new ATOM 258 N CYS A 17 24.138 19.068 -19.570 1.00 0.00 N ATOM 259 CA CYS A 17 24.846 17.939 -18.899 1.00 0.00 C ATOM 260 C CYS A 17 25.271 16.934 -20.049 1.00 0.00 C ATOM 261 O CYS A 17 24.566 15.926 -20.211 1.00 0.00 O ATOM 262 CB CYS A 17 24.056 17.293 -17.735 1.00 0.00 C ATOM 263 SG CYS A 17 23.802 18.478 -16.408 1.00 0.00 S ATOM 0 H CYS A 17 23.617 18.782 -20.399 1.00 0.00 H new ATOM 0 HA CYS A 17 25.731 18.303 -18.377 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.093 16.933 -18.098 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.598 16.426 -17.357 1.00 0.00 H new ATOM 268 N PRO A 18 26.372 17.124 -20.870 1.00 0.00 N ATOM 269 CA PRO A 18 26.809 16.137 -21.897 1.00 0.00 C ATOM 270 C PRO A 18 27.661 14.970 -21.298 1.00 0.00 C ATOM 271 O PRO A 18 28.223 15.114 -20.204 1.00 0.00 O ATOM 272 CB PRO A 18 27.550 17.047 -22.900 1.00 0.00 C ATOM 273 CG PRO A 18 28.151 18.205 -22.106 1.00 0.00 C ATOM 274 CD PRO A 18 27.179 18.367 -20.944 1.00 0.00 C ATOM 0 HA PRO A 18 25.999 15.577 -22.365 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.331 16.491 -23.419 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.864 17.418 -23.661 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.159 17.976 -21.760 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.218 19.113 -22.705 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.719 18.531 -20.011 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.537 19.234 -21.098 1.00 0.00 H new ATOM 282 N THR A 19 27.780 13.844 -22.046 1.00 0.00 N ATOM 283 CA THR A 19 28.616 12.670 -21.668 1.00 0.00 C ATOM 284 C THR A 19 30.105 12.961 -22.018 1.00 0.00 C ATOM 285 O THR A 19 30.413 13.415 -23.126 1.00 0.00 O ATOM 286 CB THR A 19 28.151 11.372 -22.387 1.00 0.00 C ATOM 287 OG1 THR A 19 27.994 11.594 -23.783 1.00 0.00 O ATOM 288 CG2 THR A 19 26.881 10.700 -21.836 1.00 0.00 C ATOM 0 H THR A 19 27.296 13.722 -22.935 1.00 0.00 H new ATOM 0 HA THR A 19 28.506 12.510 -20.595 1.00 0.00 H new ATOM 0 HB THR A 19 28.959 10.669 -22.183 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.703 10.764 -24.215 1.00 0.00 H new ATOM 0 HG21 THR A 19 26.660 9.806 -22.420 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.039 10.423 -20.794 1.00 0.00 H new ATOM 0 HG23 THR A 19 26.043 11.394 -21.904 1.00 0.00 H new ATOM 296 N LEU A 20 30.980 12.690 -21.032 1.00 0.00 N ATOM 297 CA LEU A 20 32.419 13.089 -21.048 1.00 0.00 C ATOM 298 C LEU A 20 33.305 11.925 -20.522 1.00 0.00 C ATOM 299 O LEU A 20 32.919 11.218 -19.582 1.00 0.00 O ATOM 300 CB LEU A 20 32.641 14.387 -20.185 1.00 0.00 C ATOM 301 CG LEU A 20 32.225 15.781 -20.783 1.00 0.00 C ATOM 302 CD1 LEU A 20 32.151 16.855 -19.676 1.00 0.00 C ATOM 303 CD2 LEU A 20 33.127 16.311 -21.936 1.00 0.00 C ATOM 0 H LEU A 20 30.715 12.183 -20.188 1.00 0.00 H new ATOM 0 HA LEU A 20 32.708 13.308 -22.076 1.00 0.00 H new ATOM 0 HB2 LEU A 20 32.099 14.256 -19.248 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.701 14.439 -19.936 1.00 0.00 H new ATOM 0 HG LEU A 20 31.245 15.597 -21.222 1.00 0.00 H new ATOM 0 HD11 LEU A 20 31.862 17.810 -20.114 1.00 0.00 H new ATOM 0 HD12 LEU A 20 31.413 16.559 -18.931 1.00 0.00 H new ATOM 0 HD13 LEU A 20 33.127 16.955 -19.200 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.753 17.277 -22.276 1.00 0.00 H new ATOM 0 HD22 LEU A 20 34.149 16.424 -21.576 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.111 15.604 -22.765 1.00 0.00 H new ATOM 315 N LYS A 21 34.528 11.798 -21.099 1.00 0.00 N ATOM 316 CA LYS A 21 35.555 10.803 -20.716 1.00 0.00 C ATOM 317 C LYS A 21 36.070 10.888 -19.219 1.00 0.00 C ATOM 318 O LYS A 21 35.915 11.988 -18.670 1.00 0.00 O ATOM 319 CB LYS A 21 36.746 10.849 -21.737 1.00 0.00 C ATOM 320 CG LYS A 21 36.625 10.055 -23.073 1.00 0.00 C ATOM 321 CD LYS A 21 35.643 10.532 -24.173 1.00 0.00 C ATOM 322 CE LYS A 21 36.123 11.680 -25.082 1.00 0.00 C ATOM 323 NZ LYS A 21 35.090 12.013 -26.076 1.00 0.00 N ATOM 0 H LYS A 21 34.832 12.402 -21.863 1.00 0.00 H new ATOM 0 HA LYS A 21 35.055 9.835 -20.761 1.00 0.00 H new ATOM 0 HB2 LYS A 21 36.923 11.894 -21.990 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.637 10.491 -21.221 1.00 0.00 H new ATOM 0 HG2 LYS A 21 37.619 10.019 -23.519 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.353 9.031 -22.818 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.399 9.678 -24.805 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.718 10.845 -23.690 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.353 12.558 -24.479 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.044 11.391 -25.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 35.428 12.788 -26.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 34.890 11.178 -26.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 34.221 12.309 -25.588 1.00 0.00 H new ATOM 337 N PRO A 22 36.670 9.848 -18.515 1.00 0.00 N ATOM 338 CA PRO A 22 36.975 9.931 -17.060 1.00 0.00 C ATOM 339 C PRO A 22 38.150 10.896 -16.720 1.00 0.00 C ATOM 340 O PRO A 22 39.128 10.970 -17.472 1.00 0.00 O ATOM 341 CB PRO A 22 37.242 8.468 -16.667 1.00 0.00 C ATOM 342 CG PRO A 22 37.699 7.758 -17.940 1.00 0.00 C ATOM 343 CD PRO A 22 36.935 8.481 -19.042 1.00 0.00 C ATOM 0 HA PRO A 22 36.156 10.370 -16.490 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.006 8.407 -15.892 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.342 8.003 -16.264 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.777 7.838 -18.080 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.459 6.695 -17.915 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.519 8.522 -19.962 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.004 7.965 -19.278 1.00 0.00 H new HETATM 351 N DAL A 23 37.998 11.607 -15.588 1.00 0.00 N HETATM 352 CA DAL A 23 38.945 12.663 -15.125 1.00 0.00 C HETATM 353 CB DAL A 23 39.225 12.351 -13.646 1.00 0.00 C HETATM 354 C DAL A 23 38.508 14.157 -15.275 1.00 0.00 C HETATM 355 O DAL A 23 39.355 15.020 -15.017 1.00 0.00 O HETATM 0 HB3 DAL A 23 38.291 12.382 -13.084 1.00 0.00 H new HETATM 0 HB2 DAL A 23 39.666 11.358 -13.561 1.00 0.00 H new HETATM 0 HB1 DAL A 23 39.916 13.091 -13.243 1.00 0.00 H new HETATM 0 HA DAL A 23 39.812 12.610 -15.783 1.00 0.00 H new HETATM 0 H DAL A 23 37.684 10.884 -14.940 1.00 0.00 H new ATOM 361 N ILE A 24 37.249 14.483 -15.664 1.00 0.00 N ATOM 362 CA ILE A 24 36.684 15.869 -15.619 1.00 0.00 C ATOM 363 C ILE A 24 35.723 15.764 -14.395 1.00 0.00 C ATOM 364 O ILE A 24 34.771 14.970 -14.442 1.00 0.00 O ATOM 365 CB ILE A 24 35.958 16.324 -16.944 1.00 0.00 C ATOM 366 CG1 ILE A 24 36.881 16.331 -18.232 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.244 17.728 -16.812 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.162 16.208 -19.583 1.00 0.00 C ATOM 0 H ILE A 24 36.588 13.792 -16.021 1.00 0.00 H new ATOM 0 HA ILE A 24 37.449 16.640 -15.526 1.00 0.00 H new ATOM 0 HB ILE A 24 35.202 15.551 -17.085 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.458 17.255 -18.234 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.593 15.510 -18.147 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.764 17.982 -17.757 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.492 17.681 -16.024 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.983 18.490 -16.563 1.00 0.00 H new ATOM 0 HD11 ILE A 24 36.896 16.225 -20.389 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.608 15.270 -19.616 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.471 17.042 -19.705 1.00 0.00 H new ATOM 380 N THR A 25 35.895 16.652 -13.396 1.00 0.00 N ATOM 381 CA THR A 25 34.906 16.803 -12.265 1.00 0.00 C ATOM 382 C THR A 25 33.670 17.698 -12.613 1.00 0.00 C ATOM 383 O THR A 25 33.428 18.810 -12.130 1.00 0.00 O ATOM 384 CB THR A 25 35.612 17.121 -10.946 1.00 0.00 C ATOM 385 OG1 THR A 25 34.700 16.906 -9.879 1.00 0.00 O ATOM 386 CG2 THR A 25 36.236 18.512 -10.761 1.00 0.00 C ATOM 0 H THR A 25 36.697 17.279 -13.332 1.00 0.00 H new ATOM 0 HA THR A 25 34.438 15.831 -12.109 1.00 0.00 H new ATOM 0 HB THR A 25 36.470 16.449 -10.958 1.00 0.00 H new ATOM 0 HG1 THR A 25 35.141 17.105 -9.027 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.696 18.576 -9.775 1.00 0.00 H new ATOM 0 HG22 THR A 25 36.994 18.675 -11.527 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.461 19.273 -10.850 1.00 0.00 H new ATOM 394 N VAL A 26 32.904 17.024 -13.446 1.00 0.00 N ATOM 395 CA VAL A 26 31.647 17.479 -14.098 1.00 0.00 C ATOM 396 C VAL A 26 30.494 17.108 -13.114 1.00 0.00 C ATOM 397 O VAL A 26 30.318 15.929 -12.786 1.00 0.00 O ATOM 398 CB VAL A 26 31.539 16.967 -15.591 1.00 0.00 C ATOM 399 CG1 VAL A 26 31.588 15.450 -15.915 1.00 0.00 C ATOM 400 CG2 VAL A 26 30.389 17.643 -16.405 1.00 0.00 C ATOM 0 H VAL A 26 33.143 16.071 -13.719 1.00 0.00 H new ATOM 0 HA VAL A 26 31.600 18.557 -14.254 1.00 0.00 H new ATOM 0 HB VAL A 26 32.520 17.308 -15.921 1.00 0.00 H new ATOM 0 HG11 VAL A 26 31.499 15.305 -16.992 1.00 0.00 H new ATOM 0 HG12 VAL A 26 32.535 15.035 -15.570 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.765 14.944 -15.411 1.00 0.00 H new ATOM 0 HG21 VAL A 26 30.376 17.242 -17.419 1.00 0.00 H new ATOM 0 HG22 VAL A 26 29.433 17.439 -15.922 1.00 0.00 H new ATOM 0 HG23 VAL A 26 30.554 18.720 -16.443 1.00 0.00 H new ATOM 410 N ARG A 27 29.796 18.154 -12.623 1.00 0.00 N ATOM 411 CA ARG A 27 28.831 18.062 -11.501 1.00 0.00 C ATOM 412 C ARG A 27 27.549 18.744 -12.052 1.00 0.00 C ATOM 413 O ARG A 27 27.425 19.975 -12.042 1.00 0.00 O ATOM 414 CB ARG A 27 29.492 18.730 -10.256 1.00 0.00 C ATOM 415 CG ARG A 27 28.748 18.561 -8.910 1.00 0.00 C ATOM 416 CD ARG A 27 29.467 19.216 -7.720 1.00 0.00 C ATOM 417 NE ARG A 27 28.682 19.016 -6.475 1.00 0.00 N ATOM 418 CZ ARG A 27 29.142 19.147 -5.204 1.00 0.00 C ATOM 419 NH1 ARG A 27 30.390 19.481 -4.844 1.00 0.00 N ATOM 420 NH2 ARG A 27 28.279 18.924 -4.231 1.00 0.00 N ATOM 0 H ARG A 27 29.886 19.098 -12.998 1.00 0.00 H new ATOM 0 HA ARG A 27 28.563 17.061 -11.164 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.498 18.325 -10.144 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.599 19.796 -10.456 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.750 18.989 -9.001 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.621 17.498 -8.706 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.462 18.786 -7.605 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.600 20.281 -7.908 1.00 0.00 H new ATOM 0 HE ARG A 27 27.702 18.755 -6.585 1.00 0.00 H new ATOM 0 HH11 ARG A 27 31.095 19.663 -5.558 1.00 0.00 H new ATOM 0 HH12 ARG A 27 30.634 19.553 -3.856 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.317 18.667 -4.452 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.574 19.009 -3.258 1.00 0.00 H new ATOM 434 N CYS A 28 26.615 17.890 -12.517 1.00 0.00 N ATOM 435 CA CYS A 28 25.351 18.301 -13.185 1.00 0.00 C ATOM 436 C CYS A 28 24.350 18.974 -12.208 1.00 0.00 C ATOM 437 O CYS A 28 24.163 18.503 -11.082 1.00 0.00 O ATOM 438 CB CYS A 28 24.708 17.048 -13.799 1.00 0.00 C ATOM 439 SG CYS A 28 23.245 17.479 -14.770 1.00 0.00 S ATOM 0 H CYS A 28 26.714 16.878 -12.441 1.00 0.00 H new ATOM 0 HA CYS A 28 25.591 19.041 -13.948 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.432 16.537 -14.434 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.431 16.352 -13.007 1.00 0.00 H new ATOM 444 N GLU A 29 23.735 20.095 -12.669 1.00 0.00 N ATOM 445 CA GLU A 29 22.838 21.019 -11.897 1.00 0.00 C ATOM 446 C GLU A 29 23.514 21.577 -10.619 1.00 0.00 C ATOM 447 O GLU A 29 23.876 20.776 -9.731 1.00 0.00 O ATOM 448 CB GLU A 29 21.410 20.427 -11.642 1.00 0.00 C ATOM 449 CG GLU A 29 20.264 21.418 -11.342 1.00 0.00 C ATOM 450 CD GLU A 29 18.943 20.701 -11.100 1.00 0.00 C ATOM 451 OE1 GLU A 29 18.289 20.295 -12.085 1.00 0.00 O ATOM 452 OE2 GLU A 29 18.552 20.540 -9.923 1.00 0.00 O ATOM 453 OXT GLU A 29 23.676 22.812 -10.514 1.00 0.00 O ATOM 0 H GLU A 29 23.852 20.401 -13.635 1.00 0.00 H new ATOM 0 HA GLU A 29 22.672 21.882 -12.542 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.128 19.843 -12.518 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.480 19.732 -10.805 1.00 0.00 H new ATOM 0 HG2 GLU A 29 20.519 22.014 -10.466 1.00 0.00 H new ATOM 0 HG3 GLU A 29 20.154 22.110 -12.177 1.00 0.00 H new TER 460 GLU A 29