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 180:sc= 0 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 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -154:sc=-0.00768 (180deg=-0.908) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0148 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= -0.0615 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 19.592 22.015 -17.799 1.00 0.00 N ATOM 2 CA SER A 1 20.416 21.379 -16.754 1.00 0.00 C ATOM 3 C SER A 1 21.854 21.931 -16.842 1.00 0.00 C ATOM 4 O SER A 1 22.474 21.863 -17.910 1.00 0.00 O ATOM 5 CB SER A 1 20.415 19.859 -16.953 1.00 0.00 C ATOM 6 OG SER A 1 19.101 19.337 -16.805 1.00 0.00 O ATOM 0 H1 SER A 1 18.620 21.648 -17.746 1.00 0.00 H new ATOM 0 H2 SER A 1 19.581 23.045 -17.654 1.00 0.00 H new ATOM 0 H3 SER A 1 19.992 21.801 -18.735 1.00 0.00 H new ATOM 0 HA SER A 1 20.006 21.602 -15.769 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.799 19.616 -17.944 1.00 0.00 H new ATOM 0 HB3 SER A 1 21.082 19.391 -16.229 1.00 0.00 H new ATOM 0 HG SER A 1 19.118 18.366 -16.937 1.00 0.00 H new ATOM 14 N LYS A 2 22.365 22.451 -15.708 1.00 0.00 N ATOM 15 CA LYS A 2 23.727 23.049 -15.589 1.00 0.00 C ATOM 16 C LYS A 2 24.818 21.933 -15.413 1.00 0.00 C ATOM 17 O LYS A 2 24.517 20.800 -15.024 1.00 0.00 O ATOM 18 CB LYS A 2 23.615 24.123 -14.451 1.00 0.00 C ATOM 19 CG LYS A 2 24.847 25.029 -14.127 1.00 0.00 C ATOM 20 CD LYS A 2 25.900 24.497 -13.110 1.00 0.00 C ATOM 21 CE LYS A 2 25.559 24.691 -11.616 1.00 0.00 C ATOM 22 NZ LYS A 2 26.606 24.125 -10.752 1.00 0.00 N ATOM 0 H LYS A 2 21.843 22.472 -14.832 1.00 0.00 H new ATOM 0 HA LYS A 2 24.071 23.556 -16.490 1.00 0.00 H new ATOM 0 HB2 LYS A 2 22.783 24.780 -14.702 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.343 23.601 -13.534 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.364 25.237 -15.064 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.472 25.981 -13.751 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.047 23.433 -13.293 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.851 24.989 -13.312 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.443 25.753 -11.402 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.604 24.215 -11.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.195 23.865 -9.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.009 23.279 -11.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.356 24.831 -10.608 1.00 0.00 H new ATOM 36 N TYR A 3 26.074 22.298 -15.742 1.00 0.00 N ATOM 37 CA TYR A 3 27.302 21.534 -15.460 1.00 0.00 C ATOM 38 C TYR A 3 28.306 22.585 -14.931 1.00 0.00 C ATOM 39 O TYR A 3 28.447 23.671 -15.514 1.00 0.00 O ATOM 40 CB TYR A 3 27.817 20.813 -16.734 1.00 0.00 C ATOM 41 CG TYR A 3 28.244 21.524 -18.063 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.890 22.825 -18.427 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.945 20.759 -18.992 1.00 0.00 C ATOM 44 CE1 TYR A 3 28.206 23.328 -19.673 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.237 21.258 -20.246 1.00 0.00 C ATOM 46 CZ TYR A 3 28.873 22.542 -20.586 1.00 0.00 C ATOM 47 OH TYR A 3 29.179 23.038 -21.826 1.00 0.00 O ATOM 0 H TYR A 3 26.266 23.171 -16.233 1.00 0.00 H new ATOM 0 HA TYR A 3 27.142 20.738 -14.733 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.681 20.228 -16.417 1.00 0.00 H new ATOM 0 HB3 TYR A 3 27.037 20.104 -17.012 1.00 0.00 H new ATOM 0 HD1 TYR A 3 27.360 23.448 -17.722 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.265 19.762 -18.728 1.00 0.00 H new ATOM 0 HE1 TYR A 3 27.930 24.339 -19.932 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.754 20.638 -20.964 1.00 0.00 H new ATOM 0 HH TYR A 3 29.651 22.353 -22.345 1.00 0.00 H new ATOM 57 N GLU A 4 28.958 22.268 -13.795 1.00 0.00 N ATOM 58 CA GLU A 4 30.105 23.061 -13.279 1.00 0.00 C ATOM 59 C GLU A 4 31.249 22.074 -13.574 1.00 0.00 C ATOM 60 O GLU A 4 31.451 21.122 -12.804 1.00 0.00 O ATOM 61 CB GLU A 4 29.911 23.483 -11.798 1.00 0.00 C ATOM 62 CG GLU A 4 31.170 24.075 -11.133 1.00 0.00 C ATOM 63 CD GLU A 4 30.908 24.601 -9.730 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.196 25.619 -9.592 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.413 23.999 -8.758 1.00 0.00 O ATOM 0 H GLU A 4 28.713 21.468 -13.212 1.00 0.00 H new ATOM 0 HA GLU A 4 30.271 24.040 -13.729 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.108 24.218 -11.745 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.587 22.614 -11.225 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.945 23.310 -11.090 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.555 24.885 -11.753 1.00 0.00 H new ATOM 72 N TYR A 5 31.938 22.325 -14.707 1.00 0.00 N ATOM 73 CA TYR A 5 32.849 21.331 -15.296 1.00 0.00 C ATOM 74 C TYR A 5 34.234 21.962 -15.545 1.00 0.00 C ATOM 75 O TYR A 5 34.412 22.675 -16.539 1.00 0.00 O ATOM 76 CB TYR A 5 32.112 20.654 -16.511 1.00 0.00 C ATOM 77 CG TYR A 5 32.417 20.909 -18.013 1.00 0.00 C ATOM 78 CD1 TYR A 5 32.289 22.169 -18.583 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.627 19.820 -18.854 1.00 0.00 C ATOM 80 CE1 TYR A 5 32.361 22.323 -19.958 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.668 19.975 -20.225 1.00 0.00 C ATOM 82 CZ TYR A 5 32.543 21.229 -20.776 1.00 0.00 C ATOM 83 OH TYR A 5 32.589 21.389 -22.136 1.00 0.00 O ATOM 0 H TYR A 5 31.879 23.201 -15.226 1.00 0.00 H new ATOM 0 HA TYR A 5 33.087 20.506 -14.624 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.225 19.580 -16.364 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.054 20.884 -16.381 1.00 0.00 H new ATOM 0 HD1 TYR A 5 32.133 23.032 -17.952 1.00 0.00 H new ATOM 0 HD2 TYR A 5 32.760 18.837 -18.427 1.00 0.00 H new ATOM 0 HE1 TYR A 5 32.274 23.308 -20.392 1.00 0.00 H new ATOM 0 HE2 TYR A 5 32.798 19.114 -20.863 1.00 0.00 H new ATOM 0 HH TYR A 5 32.724 20.518 -22.564 1.00 0.00 H new ATOM 93 N THR A 6 35.196 21.656 -14.642 1.00 0.00 N ATOM 94 CA THR A 6 36.637 21.965 -14.805 1.00 0.00 C ATOM 95 C THR A 6 37.284 20.839 -15.636 1.00 0.00 C ATOM 96 O THR A 6 37.150 19.655 -15.299 1.00 0.00 O ATOM 97 CB THR A 6 37.391 22.040 -13.434 1.00 0.00 C ATOM 98 OG1 THR A 6 36.891 21.087 -12.502 1.00 0.00 O ATOM 99 CG2 THR A 6 37.398 23.412 -12.774 1.00 0.00 C ATOM 0 H THR A 6 34.989 21.179 -13.764 1.00 0.00 H new ATOM 0 HA THR A 6 36.714 22.937 -15.292 1.00 0.00 H new ATOM 0 HB THR A 6 38.423 21.811 -13.699 1.00 0.00 H new ATOM 0 HG1 THR A 6 37.386 21.162 -11.660 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.944 23.360 -11.832 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.882 24.131 -13.435 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.373 23.729 -12.582 1.00 0.00 H new ATOM 107 N ILE A 7 38.035 21.256 -16.676 1.00 0.00 N ATOM 108 CA ILE A 7 38.814 20.334 -17.547 1.00 0.00 C ATOM 109 C ILE A 7 40.263 20.437 -16.943 1.00 0.00 C ATOM 110 O ILE A 7 40.851 21.501 -17.182 1.00 0.00 O ATOM 111 CB ILE A 7 38.708 20.524 -19.112 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.317 20.964 -19.679 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.250 19.283 -19.891 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.017 20.206 -19.363 1.00 0.00 C ATOM 0 H ILE A 7 38.122 22.237 -16.940 1.00 0.00 H new ATOM 0 HA ILE A 7 38.400 19.326 -17.520 1.00 0.00 H new ATOM 0 HB ILE A 7 39.353 21.385 -19.288 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.162 21.995 -19.359 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.413 20.978 -20.765 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.158 19.458 -20.963 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.298 19.124 -19.638 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.673 18.400 -19.616 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.181 20.693 -19.865 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.101 19.177 -19.713 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.846 20.210 -18.286 1.00 0.00 H new HETATM 126 N DPR A 8 40.832 19.490 -16.111 1.00 0.00 N HETATM 127 CA DPR A 8 42.100 19.736 -15.380 1.00 0.00 C HETATM 128 CB DPR A 8 42.617 18.307 -15.151 1.00 0.00 C HETATM 129 CG DPR A 8 41.385 17.398 -15.063 1.00 0.00 C HETATM 130 CD DPR A 8 40.343 18.095 -15.937 1.00 0.00 C HETATM 131 C DPR A 8 41.845 20.605 -14.105 1.00 0.00 C HETATM 132 O DPR A 8 41.539 20.096 -13.019 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.604 16.394 -15.427 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.038 17.295 -14.035 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.361 18.080 -15.463 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.240 17.593 -16.899 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.269 17.996 -15.968 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.205 18.251 -14.235 1.00 0.00 H new HETATM 0 HA DPR A 8 42.851 20.331 -15.900 1.00 0.00 H new ATOM 140 N SER A 9 41.932 21.934 -14.320 1.00 0.00 N ATOM 141 CA SER A 9 41.501 22.986 -13.347 1.00 0.00 C ATOM 142 C SER A 9 40.694 24.165 -13.993 1.00 0.00 C ATOM 143 O SER A 9 40.328 25.106 -13.274 1.00 0.00 O ATOM 144 CB SER A 9 42.755 23.524 -12.624 1.00 0.00 C ATOM 145 OG SER A 9 43.629 24.162 -13.547 1.00 0.00 O ATOM 0 H SER A 9 42.308 22.323 -15.185 1.00 0.00 H new ATOM 0 HA SER A 9 40.810 22.517 -12.646 1.00 0.00 H new ATOM 0 HB2 SER A 9 42.459 24.229 -11.848 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.276 22.704 -12.129 1.00 0.00 H new ATOM 0 HG SER A 9 44.417 24.498 -13.072 1.00 0.00 H new ATOM 151 N TYR A 10 40.405 24.109 -15.317 1.00 0.00 N ATOM 152 CA TYR A 10 39.877 25.246 -16.102 1.00 0.00 C ATOM 153 C TYR A 10 38.331 25.147 -16.153 1.00 0.00 C ATOM 154 O TYR A 10 37.793 24.319 -16.901 1.00 0.00 O ATOM 155 CB TYR A 10 40.529 25.212 -17.523 1.00 0.00 C ATOM 156 CG TYR A 10 40.445 26.562 -18.265 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.311 26.895 -18.999 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.472 27.493 -18.138 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.189 28.154 -19.553 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.347 28.743 -18.711 1.00 0.00 C ATOM 161 CZ TYR A 10 40.207 29.075 -19.414 1.00 0.00 C ATOM 162 OH TYR A 10 40.078 30.326 -19.956 1.00 0.00 O ATOM 0 H TYR A 10 40.534 23.263 -15.873 1.00 0.00 H new ATOM 0 HA TYR A 10 40.127 26.202 -15.642 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.575 24.922 -17.428 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.038 24.445 -18.122 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.525 26.167 -19.136 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.367 27.237 -17.591 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.294 28.419 -20.097 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.145 29.464 -18.609 1.00 0.00 H new ATOM 0 HH TYR A 10 40.884 30.850 -19.766 1.00 0.00 H new ATOM 172 N THR A 11 37.631 25.990 -15.354 1.00 0.00 N ATOM 173 CA THR A 11 36.159 25.883 -15.127 1.00 0.00 C ATOM 174 C THR A 11 35.384 26.536 -16.317 1.00 0.00 C ATOM 175 O THR A 11 35.776 27.605 -16.802 1.00 0.00 O ATOM 176 CB THR A 11 35.746 26.534 -13.753 1.00 0.00 C ATOM 177 OG1 THR A 11 36.742 26.366 -12.750 1.00 0.00 O ATOM 178 CG2 THR A 11 34.428 26.011 -13.143 1.00 0.00 C ATOM 0 H THR A 11 38.065 26.762 -14.848 1.00 0.00 H new ATOM 0 HA THR A 11 35.893 24.827 -15.079 1.00 0.00 H new ATOM 0 HB THR A 11 35.616 27.581 -14.027 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.442 26.787 -11.917 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.235 26.523 -12.200 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.607 26.202 -13.834 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.510 24.939 -12.964 1.00 0.00 H new ATOM 186 N PHE A 12 34.263 25.896 -16.700 1.00 0.00 N ATOM 187 CA PHE A 12 33.273 26.464 -17.655 1.00 0.00 C ATOM 188 C PHE A 12 31.873 26.183 -17.047 1.00 0.00 C ATOM 189 O PHE A 12 31.590 25.036 -16.670 1.00 0.00 O ATOM 190 CB PHE A 12 33.318 25.853 -19.078 1.00 0.00 C ATOM 191 CG PHE A 12 34.671 25.697 -19.815 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.319 26.794 -20.373 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.224 24.432 -19.987 1.00 0.00 C ATOM 194 CE1 PHE A 12 36.482 26.623 -21.100 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.367 24.273 -20.738 1.00 0.00 C ATOM 196 CZ PHE A 12 37.008 25.359 -21.271 1.00 0.00 C ATOM 0 H PHE A 12 34.011 24.968 -16.359 1.00 0.00 H new ATOM 0 HA PHE A 12 33.503 27.522 -17.782 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.866 24.863 -19.019 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.673 26.461 -19.712 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.911 27.785 -20.237 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.756 23.573 -19.530 1.00 0.00 H new ATOM 0 HE1 PHE A 12 36.979 27.478 -21.534 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.762 23.282 -20.908 1.00 0.00 H new ATOM 0 HZ PHE A 12 37.925 25.226 -21.825 1.00 0.00 H new ATOM 206 N ARG A 13 31.004 27.207 -17.000 1.00 0.00 N ATOM 207 CA ARG A 13 29.686 27.120 -16.299 1.00 0.00 C ATOM 208 C ARG A 13 28.629 27.697 -17.275 1.00 0.00 C ATOM 209 O ARG A 13 28.738 28.868 -17.662 1.00 0.00 O ATOM 210 CB ARG A 13 29.650 27.871 -14.940 1.00 0.00 C ATOM 211 CG ARG A 13 30.654 27.416 -13.851 1.00 0.00 C ATOM 212 CD ARG A 13 30.488 28.129 -12.503 1.00 0.00 C ATOM 213 NE ARG A 13 31.501 27.632 -11.537 1.00 0.00 N ATOM 214 CZ ARG A 13 31.776 28.160 -10.317 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.182 29.228 -9.764 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.719 27.567 -9.608 1.00 0.00 N ATOM 0 H ARG A 13 31.180 28.112 -17.437 1.00 0.00 H new ATOM 0 HA ARG A 13 29.485 26.079 -16.045 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.820 28.930 -15.135 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.644 27.780 -14.531 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.544 26.343 -13.697 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.668 27.583 -14.215 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.597 29.205 -12.636 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.485 27.956 -12.112 1.00 0.00 H new ATOM 0 HE ARG A 13 32.043 26.815 -11.818 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.448 29.723 -10.271 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.464 29.545 -8.837 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.203 26.751 -9.984 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.964 27.925 -8.685 1.00 0.00 H new ATOM 230 N GLY A 14 27.635 26.866 -17.660 1.00 0.00 N ATOM 231 CA GLY A 14 26.579 27.261 -18.625 1.00 0.00 C ATOM 232 C GLY A 14 25.282 26.373 -18.603 1.00 0.00 C ATOM 233 O GLY A 14 24.985 25.921 -17.489 1.00 0.00 O ATOM 0 H GLY A 14 27.540 25.911 -17.316 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.295 28.294 -18.425 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.000 27.235 -19.630 1.00 0.00 H new ATOM 237 N PRO A 15 24.455 26.099 -19.690 1.00 0.00 N ATOM 238 CA PRO A 15 23.130 25.391 -19.562 1.00 0.00 C ATOM 239 C PRO A 15 23.022 23.922 -20.126 1.00 0.00 C ATOM 240 O PRO A 15 22.037 23.517 -20.760 1.00 0.00 O ATOM 241 CB PRO A 15 22.290 26.430 -20.328 1.00 0.00 C ATOM 242 CG PRO A 15 23.190 27.090 -21.389 1.00 0.00 C ATOM 243 CD PRO A 15 24.604 26.594 -21.088 1.00 0.00 C ATOM 0 HA PRO A 15 22.841 25.159 -18.537 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.433 25.951 -20.801 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.897 27.181 -19.643 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.881 26.809 -22.396 1.00 0.00 H new ATOM 0 HG3 PRO A 15 23.134 28.177 -21.330 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.916 25.804 -21.772 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.343 27.391 -21.164 1.00 0.00 H new ATOM 251 N GLY A 16 24.107 23.193 -19.868 1.00 0.00 N ATOM 252 CA GLY A 16 24.414 21.893 -20.492 1.00 0.00 C ATOM 253 C GLY A 16 24.792 20.816 -19.457 1.00 0.00 C ATOM 254 O GLY A 16 25.309 21.149 -18.386 1.00 0.00 O ATOM 0 H GLY A 16 24.820 23.492 -19.203 1.00 0.00 H new ATOM 0 HA2 GLY A 16 23.550 21.555 -21.064 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.235 22.017 -21.198 1.00 0.00 H new ATOM 258 N CYS A 17 24.547 19.526 -19.793 1.00 0.00 N ATOM 259 CA CYS A 17 25.054 18.353 -19.017 1.00 0.00 C ATOM 260 C CYS A 17 25.376 17.217 -20.073 1.00 0.00 C ATOM 261 O CYS A 17 24.541 16.308 -20.196 1.00 0.00 O ATOM 262 CB CYS A 17 24.114 17.946 -17.853 1.00 0.00 C ATOM 263 SG CYS A 17 24.760 16.500 -16.986 1.00 0.00 S ATOM 0 H CYS A 17 23.993 19.263 -20.608 1.00 0.00 H new ATOM 0 HA CYS A 17 25.971 18.594 -18.479 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.009 18.777 -17.156 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.119 17.729 -18.242 1.00 0.00 H new ATOM 268 N PRO A 18 26.522 17.194 -20.856 1.00 0.00 N ATOM 269 CA PRO A 18 26.842 16.086 -21.802 1.00 0.00 C ATOM 270 C PRO A 18 27.544 14.868 -21.111 1.00 0.00 C ATOM 271 O PRO A 18 28.087 15.019 -20.008 1.00 0.00 O ATOM 272 CB PRO A 18 27.696 16.833 -22.849 1.00 0.00 C ATOM 273 CG PRO A 18 28.437 17.957 -22.125 1.00 0.00 C ATOM 274 CD PRO A 18 27.518 18.295 -20.957 1.00 0.00 C ATOM 0 HA PRO A 18 25.975 15.591 -22.240 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.403 16.152 -23.323 1.00 0.00 H new ATOM 0 HB3 PRO A 18 27.064 17.238 -23.640 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.420 17.634 -21.782 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.594 18.818 -22.775 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.087 18.386 -20.032 1.00 0.00 H new ATOM 0 HD3 PRO A 18 27.021 19.251 -21.121 1.00 0.00 H new ATOM 282 N THR A 19 27.574 13.691 -21.791 1.00 0.00 N ATOM 283 CA THR A 19 28.394 12.510 -21.363 1.00 0.00 C ATOM 284 C THR A 19 29.902 12.723 -21.735 1.00 0.00 C ATOM 285 O THR A 19 30.207 13.245 -22.814 1.00 0.00 O ATOM 286 CB THR A 19 27.782 11.151 -21.813 1.00 0.00 C ATOM 287 OG1 THR A 19 28.464 10.130 -21.100 1.00 0.00 O ATOM 288 CG2 THR A 19 27.799 10.747 -23.301 1.00 0.00 C ATOM 0 H THR A 19 27.039 13.528 -22.644 1.00 0.00 H new ATOM 0 HA THR A 19 28.364 12.443 -20.275 1.00 0.00 H new ATOM 0 HB THR A 19 26.720 11.281 -21.604 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.104 9.255 -21.356 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.329 9.771 -23.418 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.251 11.486 -23.885 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.829 10.698 -23.653 1.00 0.00 H new ATOM 296 N LEU A 20 30.802 12.323 -20.812 1.00 0.00 N ATOM 297 CA LEU A 20 32.261 12.668 -20.853 1.00 0.00 C ATOM 298 C LEU A 20 33.127 11.509 -20.287 1.00 0.00 C ATOM 299 O LEU A 20 32.724 10.835 -19.331 1.00 0.00 O ATOM 300 CB LEU A 20 32.537 14.002 -20.054 1.00 0.00 C ATOM 301 CG LEU A 20 32.087 15.359 -20.714 1.00 0.00 C ATOM 302 CD1 LEU A 20 31.945 16.465 -19.658 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.993 15.867 -21.873 1.00 0.00 C ATOM 0 H LEU A 20 30.548 11.748 -20.009 1.00 0.00 H new ATOM 0 HA LEU A 20 32.540 12.821 -21.895 1.00 0.00 H new ATOM 0 HB2 LEU A 20 32.044 13.921 -19.086 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.608 14.062 -19.862 1.00 0.00 H new ATOM 0 HG LEU A 20 31.122 15.129 -21.165 1.00 0.00 H new ATOM 0 HD11 LEU A 20 31.633 17.391 -20.141 1.00 0.00 H new ATOM 0 HD12 LEU A 20 31.198 16.171 -18.921 1.00 0.00 H new ATOM 0 HD13 LEU A 20 32.903 16.619 -19.162 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.598 16.807 -22.259 1.00 0.00 H new ATOM 0 HD22 LEU A 20 34.005 16.025 -21.501 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.012 15.126 -22.672 1.00 0.00 H new ATOM 315 N LYS A 21 34.344 11.342 -20.862 1.00 0.00 N ATOM 316 CA LYS A 21 35.351 10.330 -20.469 1.00 0.00 C ATOM 317 C LYS A 21 35.961 10.484 -19.001 1.00 0.00 C ATOM 318 O LYS A 21 35.653 11.540 -18.428 1.00 0.00 O ATOM 319 CB LYS A 21 36.378 10.216 -21.629 1.00 0.00 C ATOM 320 CG LYS A 21 37.412 11.360 -21.898 1.00 0.00 C ATOM 321 CD LYS A 21 37.769 11.519 -23.385 1.00 0.00 C ATOM 322 CE LYS A 21 38.845 12.567 -23.733 1.00 0.00 C ATOM 323 NZ LYS A 21 38.343 13.958 -23.742 1.00 0.00 N ATOM 0 H LYS A 21 34.659 11.927 -21.636 1.00 0.00 H new ATOM 0 HA LYS A 21 34.856 9.367 -20.342 1.00 0.00 H new ATOM 0 HB2 LYS A 21 36.948 9.301 -21.464 1.00 0.00 H new ATOM 0 HB3 LYS A 21 35.809 10.076 -22.548 1.00 0.00 H new ATOM 0 HG2 LYS A 21 37.007 12.301 -21.526 1.00 0.00 H new ATOM 0 HG3 LYS A 21 38.322 11.159 -21.332 1.00 0.00 H new ATOM 0 HD2 LYS A 21 38.103 10.551 -23.759 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.859 11.774 -23.928 1.00 0.00 H new ATOM 0 HE2 LYS A 21 39.660 12.490 -23.014 1.00 0.00 H new ATOM 0 HE3 LYS A 21 39.262 12.335 -24.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.120 14.606 -23.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.585 14.049 -24.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.971 14.199 -22.801 1.00 0.00 H new ATOM 337 N PRO A 22 36.776 9.576 -18.326 1.00 0.00 N ATOM 338 CA PRO A 22 37.166 9.757 -16.901 1.00 0.00 C ATOM 339 C PRO A 22 38.310 10.796 -16.711 1.00 0.00 C ATOM 340 O PRO A 22 39.210 10.893 -17.554 1.00 0.00 O ATOM 341 CB PRO A 22 37.521 8.330 -16.454 1.00 0.00 C ATOM 342 CG PRO A 22 37.991 7.576 -17.697 1.00 0.00 C ATOM 343 CD PRO A 22 37.272 8.272 -18.847 1.00 0.00 C ATOM 0 HA PRO A 22 36.374 10.188 -16.288 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.303 8.347 -15.695 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.656 7.839 -16.009 1.00 0.00 H new ATOM 0 HG2 PRO A 22 39.074 7.632 -17.812 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.730 6.519 -17.645 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.948 8.425 -19.688 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.445 7.662 -19.210 1.00 0.00 H new HETATM 351 N DAL A 23 38.230 11.540 -15.593 1.00 0.00 N HETATM 352 CA DAL A 23 39.154 12.664 -15.265 1.00 0.00 C HETATM 353 CB DAL A 23 39.535 12.492 -13.788 1.00 0.00 C HETATM 354 C DAL A 23 38.644 14.120 -15.488 1.00 0.00 C HETATM 355 O DAL A 23 39.495 15.017 -15.485 1.00 0.00 O HETATM 0 HB3 DAL A 23 38.636 12.533 -13.173 1.00 0.00 H new HETATM 0 HB2 DAL A 23 40.026 11.529 -13.649 1.00 0.00 H new HETATM 0 HB1 DAL A 23 40.214 13.292 -13.492 1.00 0.00 H new HETATM 0 HA DAL A 23 39.979 12.583 -15.973 1.00 0.00 H new HETATM 0 H DAL A 23 37.982 10.858 -14.876 1.00 0.00 H new ATOM 361 N ILE A 24 37.322 14.373 -15.642 1.00 0.00 N ATOM 362 CA ILE A 24 36.718 15.741 -15.639 1.00 0.00 C ATOM 363 C ILE A 24 35.788 15.652 -14.390 1.00 0.00 C ATOM 364 O ILE A 24 34.866 14.823 -14.376 1.00 0.00 O ATOM 365 CB ILE A 24 35.943 16.114 -16.960 1.00 0.00 C ATOM 366 CG1 ILE A 24 36.832 16.093 -18.271 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.190 17.502 -16.865 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.081 15.880 -19.592 1.00 0.00 C ATOM 0 H ILE A 24 36.634 13.632 -15.773 1.00 0.00 H new ATOM 0 HA ILE A 24 37.460 16.538 -15.596 1.00 0.00 H new ATOM 0 HB ILE A 24 35.208 15.314 -17.050 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.374 17.036 -18.333 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.576 15.303 -18.168 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.676 17.702 -17.805 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.463 17.467 -16.054 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.912 18.295 -16.670 1.00 0.00 H new ATOM 0 HD11 ILE A 24 36.791 15.884 -20.419 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.561 14.922 -19.565 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.356 16.682 -19.732 1.00 0.00 H new ATOM 380 N THR A 25 35.947 16.595 -13.444 1.00 0.00 N ATOM 381 CA THR A 25 34.977 16.773 -12.302 1.00 0.00 C ATOM 382 C THR A 25 33.730 17.648 -12.657 1.00 0.00 C ATOM 383 O THR A 25 33.468 18.752 -12.167 1.00 0.00 O ATOM 384 CB THR A 25 35.712 17.138 -11.012 1.00 0.00 C ATOM 385 OG1 THR A 25 34.829 16.951 -9.915 1.00 0.00 O ATOM 386 CG2 THR A 25 36.332 18.539 -10.888 1.00 0.00 C ATOM 0 H THR A 25 36.727 17.252 -13.430 1.00 0.00 H new ATOM 0 HA THR A 25 34.513 15.807 -12.103 1.00 0.00 H new ATOM 0 HB THR A 25 36.574 16.471 -11.023 1.00 0.00 H new ATOM 0 HG1 THR A 25 35.290 17.181 -9.081 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.815 18.638 -9.916 1.00 0.00 H new ATOM 0 HG22 THR A 25 37.071 18.681 -11.677 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.550 19.293 -10.983 1.00 0.00 H new ATOM 394 N VAL A 26 32.972 16.970 -13.497 1.00 0.00 N ATOM 395 CA VAL A 26 31.693 17.406 -14.123 1.00 0.00 C ATOM 396 C VAL A 26 30.567 17.052 -13.103 1.00 0.00 C ATOM 397 O VAL A 26 30.383 15.873 -12.781 1.00 0.00 O ATOM 398 CB VAL A 26 31.531 16.855 -15.599 1.00 0.00 C ATOM 399 CG1 VAL A 26 31.546 15.327 -15.877 1.00 0.00 C ATOM 400 CG2 VAL A 26 30.367 17.525 -16.400 1.00 0.00 C ATOM 0 H VAL A 26 33.233 16.030 -13.795 1.00 0.00 H new ATOM 0 HA VAL A 26 31.650 18.481 -14.299 1.00 0.00 H new ATOM 0 HB VAL A 26 32.505 17.174 -15.970 1.00 0.00 H new ATOM 0 HG11 VAL A 26 31.422 15.150 -16.945 1.00 0.00 H new ATOM 0 HG12 VAL A 26 32.496 14.907 -15.548 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.731 14.850 -15.333 1.00 0.00 H new ATOM 0 HG21 VAL A 26 30.319 17.095 -17.401 1.00 0.00 H new ATOM 0 HG22 VAL A 26 29.423 17.350 -15.885 1.00 0.00 H new ATOM 0 HG23 VAL A 26 30.546 18.598 -16.474 1.00 0.00 H new ATOM 410 N ARG A 27 29.907 18.106 -12.580 1.00 0.00 N ATOM 411 CA ARG A 27 28.966 18.008 -11.436 1.00 0.00 C ATOM 412 C ARG A 27 27.690 18.735 -11.941 1.00 0.00 C ATOM 413 O ARG A 27 27.592 19.967 -11.868 1.00 0.00 O ATOM 414 CB ARG A 27 29.664 18.620 -10.182 1.00 0.00 C ATOM 415 CG ARG A 27 28.935 18.425 -8.831 1.00 0.00 C ATOM 416 CD ARG A 27 29.672 19.044 -7.633 1.00 0.00 C ATOM 417 NE ARG A 27 28.900 18.815 -6.385 1.00 0.00 N ATOM 418 CZ ARG A 27 29.099 19.432 -5.191 1.00 0.00 C ATOM 419 NH1 ARG A 27 30.030 20.361 -4.926 1.00 0.00 N ATOM 420 NH2 ARG A 27 28.301 19.085 -4.199 1.00 0.00 N ATOM 0 H ARG A 27 30.010 19.055 -12.939 1.00 0.00 H new ATOM 0 HA ARG A 27 28.685 17.004 -11.119 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.661 18.187 -10.099 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.794 19.689 -10.350 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.940 18.864 -8.899 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.801 17.358 -8.652 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.665 18.605 -7.541 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.810 20.113 -7.794 1.00 0.00 H new ATOM 0 HE ARG A 27 28.147 18.128 -6.429 1.00 0.00 H new ATOM 0 HH11 ARG A 27 30.671 20.664 -5.659 1.00 0.00 H new ATOM 0 HH12 ARG A 27 30.097 20.764 -3.991 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.576 18.383 -4.349 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.409 19.519 -3.282 1.00 0.00 H new ATOM 434 N CYS A 28 26.734 17.930 -12.460 1.00 0.00 N ATOM 435 CA CYS A 28 25.504 18.426 -13.125 1.00 0.00 C ATOM 436 C CYS A 28 24.483 19.023 -12.114 1.00 0.00 C ATOM 437 O CYS A 28 23.885 18.307 -11.305 1.00 0.00 O ATOM 438 CB CYS A 28 24.885 17.315 -13.988 1.00 0.00 C ATOM 439 SG CYS A 28 25.913 17.068 -15.448 1.00 0.00 S ATOM 0 H CYS A 28 26.794 16.912 -12.430 1.00 0.00 H new ATOM 0 HA CYS A 28 25.785 19.250 -13.781 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.813 16.390 -13.417 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.871 17.587 -14.282 1.00 0.00 H new ATOM 444 N GLU A 29 24.335 20.371 -12.183 1.00 0.00 N ATOM 445 CA GLU A 29 23.415 21.230 -11.364 1.00 0.00 C ATOM 446 C GLU A 29 23.901 21.305 -9.908 1.00 0.00 C ATOM 447 O GLU A 29 24.053 20.241 -9.269 1.00 0.00 O ATOM 448 CB GLU A 29 21.878 20.930 -11.393 1.00 0.00 C ATOM 449 CG GLU A 29 21.173 21.126 -12.750 1.00 0.00 C ATOM 450 CD GLU A 29 19.694 20.770 -12.676 1.00 0.00 C ATOM 451 OE1 GLU A 29 19.366 19.564 -12.650 1.00 0.00 O ATOM 452 OE2 GLU A 29 18.854 21.694 -12.644 1.00 0.00 O ATOM 453 OXT GLU A 29 24.130 22.427 -9.406 1.00 0.00 O ATOM 0 H GLU A 29 24.879 20.926 -12.844 1.00 0.00 H new ATOM 0 HA GLU A 29 23.485 22.188 -11.878 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.724 19.900 -11.072 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.390 21.569 -10.658 1.00 0.00 H new ATOM 0 HG2 GLU A 29 21.282 22.162 -13.070 1.00 0.00 H new ATOM 0 HG3 GLU A 29 21.658 20.507 -13.505 1.00 0.00 H new TER 460 GLU A 29