USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=9 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 NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.112 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= -0.0429 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 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 19.768 24.246 -13.878 1.00 0.00 N ATOM 2 CA SER A 1 20.617 23.088 -14.215 1.00 0.00 C ATOM 3 C SER A 1 21.917 23.585 -14.883 1.00 0.00 C ATOM 4 O SER A 1 21.858 24.351 -15.854 1.00 0.00 O ATOM 5 CB SER A 1 19.856 22.151 -15.160 1.00 0.00 C ATOM 6 OG SER A 1 18.698 21.632 -14.520 1.00 0.00 O ATOM 0 H1 SER A 1 18.891 23.914 -13.428 1.00 0.00 H new ATOM 0 H2 SER A 1 20.279 24.872 -13.223 1.00 0.00 H new ATOM 0 H3 SER A 1 19.535 24.770 -14.746 1.00 0.00 H new ATOM 0 HA SER A 1 20.871 22.540 -13.308 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.569 22.690 -16.063 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.505 21.332 -15.470 1.00 0.00 H new ATOM 0 HG SER A 1 18.222 21.037 -15.137 1.00 0.00 H new ATOM 14 N LYS A 2 23.073 23.129 -14.353 1.00 0.00 N ATOM 15 CA LYS A 2 24.431 23.487 -14.861 1.00 0.00 C ATOM 16 C LYS A 2 25.390 22.257 -14.789 1.00 0.00 C ATOM 17 O LYS A 2 25.388 21.536 -13.784 1.00 0.00 O ATOM 18 CB LYS A 2 25.064 24.749 -14.168 1.00 0.00 C ATOM 19 CG LYS A 2 25.348 24.769 -12.631 1.00 0.00 C ATOM 20 CD LYS A 2 26.408 25.795 -12.161 1.00 0.00 C ATOM 21 CE LYS A 2 26.650 25.871 -10.639 1.00 0.00 C ATOM 22 NZ LYS A 2 25.630 26.657 -9.913 1.00 0.00 N ATOM 0 H LYS A 2 23.098 22.496 -13.553 1.00 0.00 H new ATOM 0 HA LYS A 2 24.295 23.771 -15.905 1.00 0.00 H new ATOM 0 HB2 LYS A 2 26.011 24.947 -14.670 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.408 25.593 -14.382 1.00 0.00 H new ATOM 0 HG2 LYS A 2 24.413 24.974 -12.109 1.00 0.00 H new ATOM 0 HG3 LYS A 2 25.671 23.774 -12.326 1.00 0.00 H new ATOM 0 HD2 LYS A 2 27.354 25.558 -12.648 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.108 26.783 -12.511 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.673 24.860 -10.233 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.631 26.310 -10.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.856 26.665 -8.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 25.622 27.632 -10.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 24.694 26.227 -10.056 1.00 0.00 H new ATOM 36 N TYR A 3 26.242 22.092 -15.830 1.00 0.00 N ATOM 37 CA TYR A 3 27.419 21.206 -15.828 1.00 0.00 C ATOM 38 C TYR A 3 28.563 22.196 -15.505 1.00 0.00 C ATOM 39 O TYR A 3 28.883 23.067 -16.328 1.00 0.00 O ATOM 40 CB TYR A 3 27.579 20.470 -17.185 1.00 0.00 C ATOM 41 CG TYR A 3 27.882 21.232 -18.519 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.061 22.253 -18.998 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.977 20.854 -19.289 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.319 22.862 -20.209 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.214 21.449 -20.513 1.00 0.00 C ATOM 46 CZ TYR A 3 28.390 22.453 -20.972 1.00 0.00 C ATOM 47 OH TYR A 3 28.645 23.054 -22.177 1.00 0.00 O ATOM 0 H TYR A 3 26.122 22.586 -16.714 1.00 0.00 H new ATOM 0 HA TYR A 3 27.372 20.384 -15.114 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.378 19.740 -17.053 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.659 19.909 -17.347 1.00 0.00 H new ATOM 0 HD1 TYR A 3 26.211 22.571 -18.413 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.648 20.089 -18.927 1.00 0.00 H new ATOM 0 HE1 TYR A 3 26.681 23.660 -20.559 1.00 0.00 H new ATOM 0 HE2 TYR A 3 30.051 21.125 -21.114 1.00 0.00 H new ATOM 0 HH TYR A 3 29.437 22.646 -22.585 1.00 0.00 H new ATOM 57 N GLU A 4 29.067 22.122 -14.259 1.00 0.00 N ATOM 58 CA GLU A 4 30.243 22.909 -13.819 1.00 0.00 C ATOM 59 C GLU A 4 31.400 21.904 -14.040 1.00 0.00 C ATOM 60 O GLU A 4 31.673 21.056 -13.177 1.00 0.00 O ATOM 61 CB GLU A 4 30.067 23.438 -12.370 1.00 0.00 C ATOM 62 CG GLU A 4 31.335 24.111 -11.805 1.00 0.00 C ATOM 63 CD GLU A 4 31.118 24.733 -10.434 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.358 25.721 -10.330 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.707 24.237 -9.450 1.00 0.00 O ATOM 0 H GLU A 4 28.678 21.522 -13.532 1.00 0.00 H new ATOM 0 HA GLU A 4 30.419 23.836 -14.364 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.245 24.154 -12.350 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.784 22.610 -11.721 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.134 23.372 -11.740 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.670 24.882 -12.499 1.00 0.00 H new ATOM 72 N TYR A 5 32.014 22.045 -15.225 1.00 0.00 N ATOM 73 CA TYR A 5 32.926 21.025 -15.757 1.00 0.00 C ATOM 74 C TYR A 5 34.329 21.653 -15.915 1.00 0.00 C ATOM 75 O TYR A 5 34.619 22.258 -16.952 1.00 0.00 O ATOM 76 CB TYR A 5 32.212 20.363 -16.995 1.00 0.00 C ATOM 77 CG TYR A 5 32.535 20.755 -18.466 1.00 0.00 C ATOM 78 CD1 TYR A 5 32.241 22.023 -18.953 1.00 0.00 C ATOM 79 CD2 TYR A 5 33.013 19.800 -19.360 1.00 0.00 C ATOM 80 CE1 TYR A 5 32.408 22.314 -20.296 1.00 0.00 C ATOM 81 CE2 TYR A 5 33.167 20.098 -20.700 1.00 0.00 C ATOM 82 CZ TYR A 5 32.863 21.354 -21.169 1.00 0.00 C ATOM 83 OH TYR A 5 33.043 21.657 -22.493 1.00 0.00 O ATOM 0 H TYR A 5 31.894 22.856 -15.832 1.00 0.00 H new ATOM 0 HA TYR A 5 33.133 20.178 -15.103 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.385 19.290 -16.915 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.143 20.524 -16.859 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.880 22.786 -18.279 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.267 18.814 -19.001 1.00 0.00 H new ATOM 0 HE1 TYR A 5 32.179 23.304 -20.661 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.527 19.342 -21.382 1.00 0.00 H new ATOM 0 HH TYR A 5 33.370 20.865 -22.968 1.00 0.00 H new ATOM 93 N THR A 6 35.170 21.483 -14.862 1.00 0.00 N ATOM 94 CA THR A 6 36.595 21.903 -14.834 1.00 0.00 C ATOM 95 C THR A 6 37.432 20.830 -15.561 1.00 0.00 C ATOM 96 O THR A 6 37.420 19.658 -15.159 1.00 0.00 O ATOM 97 CB THR A 6 37.158 22.042 -13.373 1.00 0.00 C ATOM 98 OG1 THR A 6 36.519 21.153 -12.460 1.00 0.00 O ATOM 99 CG2 THR A 6 37.124 23.446 -12.790 1.00 0.00 C ATOM 0 H THR A 6 34.871 21.042 -13.992 1.00 0.00 H new ATOM 0 HA THR A 6 36.659 22.879 -15.316 1.00 0.00 H new ATOM 0 HB THR A 6 38.208 21.774 -13.493 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.901 21.273 -11.565 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.534 23.431 -11.780 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.719 24.113 -13.413 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.094 23.802 -12.758 1.00 0.00 H new ATOM 107 N ILE A 7 38.189 21.276 -16.586 1.00 0.00 N ATOM 108 CA ILE A 7 39.044 20.387 -17.423 1.00 0.00 C ATOM 109 C ILE A 7 40.443 20.476 -16.707 1.00 0.00 C ATOM 110 O ILE A 7 41.049 21.542 -16.885 1.00 0.00 O ATOM 111 CB ILE A 7 39.043 20.629 -18.984 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.693 21.045 -19.656 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.694 19.436 -19.760 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.397 20.257 -19.435 1.00 0.00 C ATOM 0 H ILE A 7 38.229 22.257 -16.861 1.00 0.00 H new ATOM 0 HA ILE A 7 38.648 19.372 -17.458 1.00 0.00 H new ATOM 0 HB ILE A 7 39.658 21.524 -19.071 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.493 22.071 -19.349 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.870 21.063 -20.731 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.673 19.643 -20.830 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.727 19.311 -19.435 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.136 18.522 -19.556 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.587 20.723 -19.996 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.532 19.231 -19.778 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.149 20.255 -18.374 1.00 0.00 H new HETATM 126 N DPR A 8 40.938 19.516 -15.841 1.00 0.00 N HETATM 127 CA DPR A 8 42.140 19.749 -15.000 1.00 0.00 C HETATM 128 CB DPR A 8 42.626 18.315 -14.736 1.00 0.00 C HETATM 129 CG DPR A 8 41.389 17.410 -14.769 1.00 0.00 C HETATM 130 CD DPR A 8 40.433 18.120 -15.724 1.00 0.00 C HETATM 131 C DPR A 8 41.770 20.610 -13.747 1.00 0.00 C HETATM 132 O DPR A 8 41.369 20.095 -12.696 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.637 16.409 -15.124 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.951 17.297 -13.777 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.413 18.104 -15.340 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.415 17.628 -16.696 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.349 18.008 -15.491 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.127 18.249 -13.770 1.00 0.00 H new HETATM 0 HA DPR A 8 42.940 20.341 -15.446 1.00 0.00 H new ATOM 140 N SER A 9 41.871 21.941 -13.947 1.00 0.00 N ATOM 141 CA SER A 9 41.339 22.988 -13.018 1.00 0.00 C ATOM 142 C SER A 9 40.622 24.178 -13.748 1.00 0.00 C ATOM 143 O SER A 9 40.243 25.157 -13.089 1.00 0.00 O ATOM 144 CB SER A 9 42.494 23.503 -12.135 1.00 0.00 C ATOM 145 OG SER A 9 43.483 24.141 -12.932 1.00 0.00 O ATOM 0 H SER A 9 42.330 22.335 -14.768 1.00 0.00 H new ATOM 0 HA SER A 9 40.568 22.520 -12.407 1.00 0.00 H new ATOM 0 HB2 SER A 9 42.109 24.203 -11.394 1.00 0.00 H new ATOM 0 HB3 SER A 9 42.940 22.672 -11.588 1.00 0.00 H new ATOM 0 HG SER A 9 44.208 24.464 -12.357 1.00 0.00 H new ATOM 151 N TYR A 10 40.416 24.082 -15.085 1.00 0.00 N ATOM 152 CA TYR A 10 39.970 25.199 -15.943 1.00 0.00 C ATOM 153 C TYR A 10 38.442 25.084 -16.116 1.00 0.00 C ATOM 154 O TYR A 10 37.963 24.208 -16.847 1.00 0.00 O ATOM 155 CB TYR A 10 40.766 25.140 -17.278 1.00 0.00 C ATOM 156 CG TYR A 10 40.661 26.385 -18.192 1.00 0.00 C ATOM 157 CD1 TYR A 10 41.131 27.638 -17.795 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.104 26.251 -19.457 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.957 28.739 -18.609 1.00 0.00 C ATOM 160 CE2 TYR A 10 39.971 27.350 -20.282 1.00 0.00 C ATOM 161 CZ TYR A 10 40.385 28.594 -19.855 1.00 0.00 C ATOM 162 OH TYR A 10 40.212 29.688 -20.662 1.00 0.00 O ATOM 0 H TYR A 10 40.558 23.213 -15.601 1.00 0.00 H new ATOM 0 HA TYR A 10 40.170 26.177 -15.504 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.818 24.975 -17.043 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.426 24.271 -17.842 1.00 0.00 H new ATOM 0 HD1 TYR A 10 41.634 27.747 -16.845 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.773 25.281 -19.798 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.269 29.715 -18.269 1.00 0.00 H new ATOM 0 HE2 TYR A 10 39.541 27.235 -21.266 1.00 0.00 H new ATOM 0 HH TYR A 10 39.796 29.410 -21.505 1.00 0.00 H new ATOM 172 N THR A 11 37.701 25.971 -15.413 1.00 0.00 N ATOM 173 CA THR A 11 36.222 25.880 -15.251 1.00 0.00 C ATOM 174 C THR A 11 35.489 26.440 -16.514 1.00 0.00 C ATOM 175 O THR A 11 35.929 27.435 -17.104 1.00 0.00 O ATOM 176 CB THR A 11 35.787 26.626 -13.935 1.00 0.00 C ATOM 177 OG1 THR A 11 36.721 26.453 -12.874 1.00 0.00 O ATOM 178 CG2 THR A 11 34.413 26.228 -13.361 1.00 0.00 C ATOM 0 H THR A 11 38.109 26.776 -14.938 1.00 0.00 H new ATOM 0 HA THR A 11 35.932 24.833 -15.157 1.00 0.00 H new ATOM 0 HB THR A 11 35.738 27.660 -14.276 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.408 26.936 -12.081 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.216 26.803 -12.456 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.637 26.434 -14.098 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.413 25.165 -13.122 1.00 0.00 H new ATOM 186 N PHE A 12 34.344 25.807 -16.838 1.00 0.00 N ATOM 187 CA PHE A 12 33.378 26.309 -17.849 1.00 0.00 C ATOM 188 C PHE A 12 31.967 25.998 -17.286 1.00 0.00 C ATOM 189 O PHE A 12 31.713 24.858 -16.871 1.00 0.00 O ATOM 190 CB PHE A 12 33.512 25.642 -19.241 1.00 0.00 C ATOM 191 CG PHE A 12 34.892 25.580 -19.947 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.559 26.733 -20.349 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.481 24.344 -20.200 1.00 0.00 C ATOM 194 CE1 PHE A 12 36.796 26.650 -20.953 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.702 24.273 -20.833 1.00 0.00 C ATOM 196 CZ PHE A 12 37.373 25.417 -21.177 1.00 0.00 C ATOM 0 H PHE A 12 34.057 24.928 -16.406 1.00 0.00 H new ATOM 0 HA PHE A 12 33.568 27.371 -18.008 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.152 24.618 -19.145 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.828 26.158 -19.914 1.00 0.00 H new ATOM 0 HD1 PHE A 12 35.105 27.699 -20.187 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.978 23.437 -19.899 1.00 0.00 H new ATOM 0 HE1 PHE A 12 37.313 27.550 -21.251 1.00 0.00 H new ATOM 0 HE2 PHE A 12 37.133 23.309 -21.060 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.354 25.353 -21.624 1.00 0.00 H new ATOM 206 N ARG A 13 31.060 26.988 -17.315 1.00 0.00 N ATOM 207 CA ARG A 13 29.748 26.900 -16.603 1.00 0.00 C ATOM 208 C ARG A 13 28.654 27.388 -17.588 1.00 0.00 C ATOM 209 O ARG A 13 28.749 28.518 -18.085 1.00 0.00 O ATOM 210 CB ARG A 13 29.698 27.731 -15.290 1.00 0.00 C ATOM 211 CG ARG A 13 30.747 27.407 -14.194 1.00 0.00 C ATOM 212 CD ARG A 13 30.560 28.193 -12.890 1.00 0.00 C ATOM 213 NE ARG A 13 31.623 27.827 -11.920 1.00 0.00 N ATOM 214 CZ ARG A 13 31.904 28.467 -10.755 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.270 29.546 -10.271 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.894 27.981 -10.030 1.00 0.00 N ATOM 0 H ARG A 13 31.199 27.863 -17.820 1.00 0.00 H new ATOM 0 HA ARG A 13 29.589 25.865 -16.299 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.803 28.783 -15.554 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.707 27.609 -14.853 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.705 26.341 -13.971 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.742 27.611 -14.588 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.594 29.263 -13.093 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.579 27.980 -12.465 1.00 0.00 H new ATOM 0 HE ARG A 13 32.198 27.017 -12.151 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.497 29.960 -10.792 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.561 29.952 -9.382 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.408 27.161 -10.353 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.145 28.425 -9.147 1.00 0.00 H new ATOM 230 N GLY A 14 27.637 26.536 -17.844 1.00 0.00 N ATOM 231 CA GLY A 14 26.523 26.853 -18.775 1.00 0.00 C ATOM 232 C GLY A 14 25.169 26.100 -18.500 1.00 0.00 C ATOM 233 O GLY A 14 25.023 25.687 -17.342 1.00 0.00 O ATOM 0 H GLY A 14 27.562 25.613 -17.416 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.335 27.926 -18.736 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.846 26.623 -19.790 1.00 0.00 H new ATOM 237 N PRO A 15 24.144 25.900 -19.423 1.00 0.00 N ATOM 238 CA PRO A 15 22.801 25.322 -19.053 1.00 0.00 C ATOM 239 C PRO A 15 22.471 23.866 -19.555 1.00 0.00 C ATOM 240 O PRO A 15 21.366 23.552 -20.020 1.00 0.00 O ATOM 241 CB PRO A 15 21.942 26.430 -19.690 1.00 0.00 C ATOM 242 CG PRO A 15 22.706 26.997 -20.902 1.00 0.00 C ATOM 243 CD PRO A 15 24.096 26.366 -20.838 1.00 0.00 C ATOM 0 HA PRO A 15 22.667 25.128 -17.989 1.00 0.00 H new ATOM 0 HB2 PRO A 15 20.977 26.030 -20.002 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.741 27.219 -18.965 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.203 26.746 -21.836 1.00 0.00 H new ATOM 0 HG3 PRO A 15 22.766 28.084 -20.855 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.206 25.544 -21.545 1.00 0.00 H new ATOM 0 HD3 PRO A 15 24.884 27.085 -21.060 1.00 0.00 H new ATOM 251 N GLY A 16 23.507 23.034 -19.439 1.00 0.00 N ATOM 252 CA GLY A 16 23.590 21.716 -20.094 1.00 0.00 C ATOM 253 C GLY A 16 24.156 20.607 -19.194 1.00 0.00 C ATOM 254 O GLY A 16 24.602 20.859 -18.068 1.00 0.00 O ATOM 0 H GLY A 16 24.330 23.256 -18.878 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.595 21.425 -20.430 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.214 21.802 -20.984 1.00 0.00 H new ATOM 258 N CYS A 17 24.122 19.359 -19.721 1.00 0.00 N ATOM 259 CA CYS A 17 24.827 18.182 -19.132 1.00 0.00 C ATOM 260 C CYS A 17 25.104 17.169 -20.315 1.00 0.00 C ATOM 261 O CYS A 17 24.334 16.203 -20.412 1.00 0.00 O ATOM 262 CB CYS A 17 24.172 17.600 -17.846 1.00 0.00 C ATOM 263 SG CYS A 17 24.864 16.019 -17.360 1.00 0.00 S ATOM 0 H CYS A 17 23.604 19.134 -20.570 1.00 0.00 H new ATOM 0 HA CYS A 17 25.786 18.484 -18.710 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.295 18.311 -17.029 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.101 17.486 -18.011 1.00 0.00 H new ATOM 268 N PRO A 18 26.168 17.291 -21.203 1.00 0.00 N ATOM 269 CA PRO A 18 26.554 16.217 -22.163 1.00 0.00 C ATOM 270 C PRO A 18 27.390 15.075 -21.489 1.00 0.00 C ATOM 271 O PRO A 18 27.904 15.269 -20.378 1.00 0.00 O ATOM 272 CB PRO A 18 27.293 17.038 -23.241 1.00 0.00 C ATOM 273 CG PRO A 18 27.954 18.227 -22.542 1.00 0.00 C ATOM 274 CD PRO A 18 27.038 18.493 -21.354 1.00 0.00 C ATOM 0 HA PRO A 18 25.726 15.641 -22.576 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.041 16.425 -23.744 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.596 17.382 -24.005 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.969 17.991 -22.222 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.021 19.094 -23.200 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.620 18.665 -20.448 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.437 19.387 -21.522 1.00 0.00 H new ATOM 282 N THR A 19 27.557 13.911 -22.175 1.00 0.00 N ATOM 283 CA THR A 19 28.442 12.796 -21.701 1.00 0.00 C ATOM 284 C THR A 19 29.957 13.181 -21.831 1.00 0.00 C ATOM 285 O THR A 19 30.354 13.791 -22.830 1.00 0.00 O ATOM 286 CB THR A 19 28.056 11.414 -22.304 1.00 0.00 C ATOM 287 OG1 THR A 19 28.739 10.424 -21.551 1.00 0.00 O ATOM 288 CG2 THR A 19 28.331 11.116 -23.792 1.00 0.00 C ATOM 0 H THR A 19 27.091 13.715 -23.061 1.00 0.00 H new ATOM 0 HA THR A 19 28.268 12.659 -20.634 1.00 0.00 H new ATOM 0 HB THR A 19 26.967 11.418 -22.248 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.518 9.536 -21.902 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.995 10.106 -24.029 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.792 11.832 -24.412 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.400 11.198 -23.988 1.00 0.00 H new ATOM 296 N LEU A 20 30.747 12.828 -20.797 1.00 0.00 N ATOM 297 CA LEU A 20 32.142 13.332 -20.598 1.00 0.00 C ATOM 298 C LEU A 20 33.051 12.222 -20.011 1.00 0.00 C ATOM 299 O LEU A 20 32.653 11.507 -19.085 1.00 0.00 O ATOM 300 CB LEU A 20 32.137 14.614 -19.670 1.00 0.00 C ATOM 301 CG LEU A 20 31.657 15.968 -20.333 1.00 0.00 C ATOM 302 CD1 LEU A 20 31.033 16.961 -19.328 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.761 16.688 -21.160 1.00 0.00 C ATOM 0 H LEU A 20 30.444 12.183 -20.067 1.00 0.00 H new ATOM 0 HA LEU A 20 32.549 13.615 -21.569 1.00 0.00 H new ATOM 0 HB2 LEU A 20 31.498 14.410 -18.811 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.147 14.761 -19.288 1.00 0.00 H new ATOM 0 HG LEU A 20 30.876 15.648 -21.023 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.727 17.866 -19.853 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.163 16.503 -18.857 1.00 0.00 H new ATOM 0 HD13 LEU A 20 31.768 17.215 -18.564 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.357 17.608 -21.583 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.604 16.927 -20.512 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.096 16.035 -21.966 1.00 0.00 H new ATOM 315 N LYS A 21 34.303 12.177 -20.520 1.00 0.00 N ATOM 316 CA LYS A 21 35.338 11.160 -20.204 1.00 0.00 C ATOM 317 C LYS A 21 35.719 11.005 -18.674 1.00 0.00 C ATOM 318 O LYS A 21 35.639 12.058 -18.026 1.00 0.00 O ATOM 319 CB LYS A 21 36.668 11.407 -21.009 1.00 0.00 C ATOM 320 CG LYS A 21 36.731 11.701 -22.539 1.00 0.00 C ATOM 321 CD LYS A 21 36.210 10.601 -23.488 1.00 0.00 C ATOM 322 CE LYS A 21 36.337 10.955 -24.976 1.00 0.00 C ATOM 323 NZ LYS A 21 35.820 9.854 -25.803 1.00 0.00 N ATOM 0 H LYS A 21 34.635 12.873 -21.187 1.00 0.00 H new ATOM 0 HA LYS A 21 34.853 10.231 -20.505 1.00 0.00 H new ATOM 0 HB2 LYS A 21 37.166 12.244 -20.520 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.289 10.526 -20.845 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.163 12.611 -22.732 1.00 0.00 H new ATOM 0 HG3 LYS A 21 37.768 11.910 -22.801 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.758 9.679 -23.296 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.163 10.403 -23.259 1.00 0.00 H new ATOM 0 HE2 LYS A 21 35.785 11.870 -25.189 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.381 11.148 -25.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 35.910 10.103 -26.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.365 8.989 -25.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 34.819 9.690 -25.576 1.00 0.00 H new ATOM 337 N PRO A 22 36.181 9.850 -18.045 1.00 0.00 N ATOM 338 CA PRO A 22 36.577 9.818 -16.610 1.00 0.00 C ATOM 339 C PRO A 22 37.925 10.557 -16.355 1.00 0.00 C ATOM 340 O PRO A 22 38.917 10.251 -17.025 1.00 0.00 O ATOM 341 CB PRO A 22 36.623 8.316 -16.281 1.00 0.00 C ATOM 342 CG PRO A 22 36.884 7.593 -17.601 1.00 0.00 C ATOM 343 CD PRO A 22 36.197 8.481 -18.632 1.00 0.00 C ATOM 0 HA PRO A 22 35.881 10.350 -15.961 1.00 0.00 H new ATOM 0 HB2 PRO A 22 37.410 8.101 -15.558 1.00 0.00 H new ATOM 0 HB3 PRO A 22 35.684 7.987 -15.837 1.00 0.00 H new ATOM 0 HG2 PRO A 22 37.951 7.496 -17.802 1.00 0.00 H new ATOM 0 HG3 PRO A 22 36.467 6.586 -17.597 1.00 0.00 H new ATOM 0 HD2 PRO A 22 36.736 8.468 -19.579 1.00 0.00 H new ATOM 0 HD3 PRO A 22 35.185 8.132 -18.836 1.00 0.00 H new HETATM 351 N DAL A 23 37.898 11.526 -15.423 1.00 0.00 N HETATM 352 CA DAL A 23 39.013 12.492 -15.177 1.00 0.00 C HETATM 353 CB DAL A 23 39.529 12.180 -13.761 1.00 0.00 C HETATM 354 C DAL A 23 38.678 14.020 -15.315 1.00 0.00 C HETATM 355 O DAL A 23 39.578 14.840 -15.086 1.00 0.00 O HETATM 0 HB3 DAL A 23 38.721 12.315 -13.041 1.00 0.00 H new HETATM 0 HB2 DAL A 23 39.882 11.149 -13.721 1.00 0.00 H new HETATM 0 HB1 DAL A 23 40.350 12.854 -13.516 1.00 0.00 H new HETATM 0 HA DAL A 23 39.750 12.345 -15.966 1.00 0.00 H new ATOM 361 N ILE A 24 37.437 14.414 -15.698 1.00 0.00 N ATOM 362 CA ILE A 24 36.939 15.826 -15.654 1.00 0.00 C ATOM 363 C ILE A 24 36.033 15.818 -14.372 1.00 0.00 C ATOM 364 O ILE A 24 35.200 14.917 -14.187 1.00 0.00 O ATOM 365 CB ILE A 24 36.219 16.282 -16.986 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.130 16.217 -18.281 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.567 17.714 -16.875 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.417 16.162 -19.640 1.00 0.00 C ATOM 0 H ILE A 24 36.741 13.758 -16.051 1.00 0.00 H new ATOM 0 HA ILE A 24 37.731 16.572 -15.592 1.00 0.00 H new ATOM 0 HB ILE A 24 35.429 15.541 -17.108 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.784 17.089 -18.278 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.770 15.338 -18.200 1.00 0.00 H new ATOM 0 HG21 ILE A 24 35.089 17.970 -17.820 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.822 17.714 -16.080 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.339 18.449 -16.648 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.158 16.121 -20.438 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.786 15.274 -19.684 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.800 17.052 -19.764 1.00 0.00 H new ATOM 380 N THR A 25 36.142 16.897 -13.567 1.00 0.00 N ATOM 381 CA THR A 25 35.253 17.140 -12.393 1.00 0.00 C ATOM 382 C THR A 25 33.966 17.888 -12.904 1.00 0.00 C ATOM 383 O THR A 25 33.887 19.119 -12.997 1.00 0.00 O ATOM 384 CB THR A 25 36.029 17.880 -11.298 1.00 0.00 C ATOM 385 OG1 THR A 25 37.346 17.366 -11.112 1.00 0.00 O ATOM 386 CG2 THR A 25 35.399 18.001 -9.899 1.00 0.00 C ATOM 0 H THR A 25 36.843 17.625 -13.705 1.00 0.00 H new ATOM 0 HA THR A 25 34.921 16.211 -11.930 1.00 0.00 H new ATOM 0 HB THR A 25 36.019 18.883 -11.724 1.00 0.00 H new ATOM 0 HG1 THR A 25 37.798 17.873 -10.405 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.073 18.551 -9.243 1.00 0.00 H new ATOM 0 HG22 THR A 25 34.450 18.532 -9.972 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.227 17.005 -9.490 1.00 0.00 H new ATOM 394 N VAL A 26 33.011 17.030 -13.213 1.00 0.00 N ATOM 395 CA VAL A 26 31.741 17.352 -13.923 1.00 0.00 C ATOM 396 C VAL A 26 30.691 17.292 -12.764 1.00 0.00 C ATOM 397 O VAL A 26 30.521 16.233 -12.144 1.00 0.00 O ATOM 398 CB VAL A 26 31.429 16.344 -15.102 1.00 0.00 C ATOM 399 CG1 VAL A 26 30.122 16.687 -15.890 1.00 0.00 C ATOM 400 CG2 VAL A 26 32.549 16.134 -16.162 1.00 0.00 C ATOM 0 H VAL A 26 33.082 16.041 -12.975 1.00 0.00 H new ATOM 0 HA VAL A 26 31.758 18.315 -14.433 1.00 0.00 H new ATOM 0 HB VAL A 26 31.325 15.418 -14.537 1.00 0.00 H new ATOM 0 HG11 VAL A 26 29.972 15.954 -16.683 1.00 0.00 H new ATOM 0 HG12 VAL A 26 29.271 16.665 -15.210 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.211 17.681 -16.328 1.00 0.00 H new ATOM 0 HG21 VAL A 26 32.210 15.421 -16.914 1.00 0.00 H new ATOM 0 HG22 VAL A 26 32.779 17.085 -16.642 1.00 0.00 H new ATOM 0 HG23 VAL A 26 33.444 15.748 -15.674 1.00 0.00 H new ATOM 410 N ARG A 27 29.978 18.413 -12.542 1.00 0.00 N ATOM 411 CA ARG A 27 28.837 18.485 -11.588 1.00 0.00 C ATOM 412 C ARG A 27 27.571 18.720 -12.474 1.00 0.00 C ATOM 413 O ARG A 27 27.179 19.864 -12.733 1.00 0.00 O ATOM 414 CB ARG A 27 29.167 19.570 -10.520 1.00 0.00 C ATOM 415 CG ARG A 27 28.206 19.636 -9.308 1.00 0.00 C ATOM 416 CD ARG A 27 28.564 20.724 -8.286 1.00 0.00 C ATOM 417 NE ARG A 27 27.588 20.714 -7.166 1.00 0.00 N ATOM 418 CZ ARG A 27 27.762 21.274 -5.941 1.00 0.00 C ATOM 419 NH1 ARG A 27 28.849 21.939 -5.522 1.00 0.00 N ATOM 420 NH2 ARG A 27 26.768 21.152 -5.081 1.00 0.00 N ATOM 0 H ARG A 27 30.170 19.296 -13.014 1.00 0.00 H new ATOM 0 HA ARG A 27 28.648 17.586 -11.001 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.177 19.393 -10.150 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.173 20.544 -11.009 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.193 19.811 -9.670 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.203 18.668 -8.807 1.00 0.00 H new ATOM 0 HD2 ARG A 27 29.571 20.557 -7.903 1.00 0.00 H new ATOM 0 HD3 ARG A 27 28.565 21.701 -8.769 1.00 0.00 H new ATOM 0 HE ARG A 27 26.700 20.240 -7.333 1.00 0.00 H new ATOM 0 HH11 ARG A 27 29.645 22.061 -6.148 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.879 22.323 -4.578 1.00 0.00 H new ATOM 0 HH21 ARG A 27 25.919 20.655 -5.350 1.00 0.00 H new ATOM 0 HH22 ARG A 27 26.849 21.555 -4.147 1.00 0.00 H new ATOM 434 N CYS A 28 26.961 17.596 -12.910 1.00 0.00 N ATOM 435 CA CYS A 28 25.832 17.555 -13.879 1.00 0.00 C ATOM 436 C CYS A 28 24.506 17.990 -13.209 1.00 0.00 C ATOM 437 O CYS A 28 24.115 17.427 -12.182 1.00 0.00 O ATOM 438 CB CYS A 28 25.759 16.104 -14.398 1.00 0.00 C ATOM 439 SG CYS A 28 24.353 15.731 -15.457 1.00 0.00 S ATOM 0 H CYS A 28 27.243 16.668 -12.594 1.00 0.00 H new ATOM 0 HA CYS A 28 25.992 18.251 -14.702 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.674 15.887 -14.949 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.735 15.431 -13.541 1.00 0.00 H new ATOM 444 N GLU A 29 23.863 19.035 -13.790 1.00 0.00 N ATOM 445 CA GLU A 29 22.656 19.755 -13.255 1.00 0.00 C ATOM 446 C GLU A 29 22.974 20.510 -11.949 1.00 0.00 C ATOM 447 O GLU A 29 23.564 19.904 -11.027 1.00 0.00 O ATOM 448 CB GLU A 29 21.328 18.944 -13.072 1.00 0.00 C ATOM 449 CG GLU A 29 20.663 18.338 -14.327 1.00 0.00 C ATOM 450 CD GLU A 29 21.300 17.035 -14.807 1.00 0.00 C ATOM 451 OE1 GLU A 29 21.271 16.035 -14.057 1.00 0.00 O ATOM 452 OE2 GLU A 29 21.826 17.006 -15.940 1.00 0.00 O ATOM 453 OXT GLU A 29 22.625 21.705 -11.845 1.00 0.00 O ATOM 0 H GLU A 29 24.176 19.422 -14.680 1.00 0.00 H new ATOM 0 HA GLU A 29 22.438 20.439 -14.076 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.529 18.130 -12.376 1.00 0.00 H new ATOM 0 HB3 GLU A 29 20.601 19.600 -12.594 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.609 18.157 -14.114 1.00 0.00 H new ATOM 0 HG3 GLU A 29 20.704 19.069 -15.135 1.00 0.00 H new TER 460 GLU A 29