USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 227 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 40:sc= -0.667 USER MOD Single : A 2 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.26) 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 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 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0521 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 40:sc= 0.391 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.904 9.209 -18.329 1.00 0.00 N ATOM 2 CA SER A 1 26.116 10.470 -17.595 1.00 0.00 C ATOM 3 C SER A 1 27.465 11.090 -18.014 1.00 0.00 C ATOM 4 O SER A 1 28.495 10.403 -17.986 1.00 0.00 O ATOM 5 CB SER A 1 26.102 10.180 -16.089 1.00 0.00 C ATOM 6 OG SER A 1 26.230 11.390 -15.354 1.00 0.00 O ATOM 0 H1 SER A 1 24.994 8.791 -18.046 1.00 0.00 H new ATOM 0 H2 SER A 1 25.894 9.400 -19.351 1.00 0.00 H new ATOM 0 H3 SER A 1 26.673 8.545 -18.108 1.00 0.00 H new ATOM 0 HA SER A 1 25.321 11.178 -17.829 1.00 0.00 H new ATOM 0 HB2 SER A 1 25.174 9.677 -15.817 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.918 9.503 -15.834 1.00 0.00 H new ATOM 0 HG SER A 1 25.704 12.094 -15.788 1.00 0.00 H new ATOM 14 N LYS A 2 27.439 12.393 -18.371 1.00 0.00 N ATOM 15 CA LYS A 2 28.650 13.187 -18.734 1.00 0.00 C ATOM 16 C LYS A 2 28.572 14.574 -18.044 1.00 0.00 C ATOM 17 O LYS A 2 27.548 15.253 -18.186 1.00 0.00 O ATOM 18 CB LYS A 2 28.907 13.264 -20.270 1.00 0.00 C ATOM 19 CG LYS A 2 27.905 13.971 -21.237 1.00 0.00 C ATOM 20 CD LYS A 2 28.271 13.958 -22.744 1.00 0.00 C ATOM 21 CE LYS A 2 27.918 12.705 -23.581 1.00 0.00 C ATOM 22 NZ LYS A 2 28.876 11.600 -23.384 1.00 0.00 N ATOM 0 H LYS A 2 26.575 12.933 -18.418 1.00 0.00 H new ATOM 0 HA LYS A 2 29.531 12.666 -18.358 1.00 0.00 H new ATOM 0 HB2 LYS A 2 29.872 13.752 -20.404 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.016 12.239 -20.623 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.928 13.501 -21.119 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.800 15.009 -20.920 1.00 0.00 H new ATOM 0 HD2 LYS A 2 27.785 14.815 -23.210 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.346 14.118 -22.825 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.917 12.365 -23.314 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.892 12.974 -24.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.751 10.894 -24.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 29.847 11.972 -23.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 28.706 11.154 -22.460 1.00 0.00 H new ATOM 36 N TYR A 3 29.662 14.985 -17.358 1.00 0.00 N ATOM 37 CA TYR A 3 29.786 16.333 -16.749 1.00 0.00 C ATOM 38 C TYR A 3 30.365 17.336 -17.776 1.00 0.00 C ATOM 39 O TYR A 3 31.322 16.989 -18.476 1.00 0.00 O ATOM 40 CB TYR A 3 30.664 16.270 -15.465 1.00 0.00 C ATOM 41 CG TYR A 3 32.217 16.075 -15.554 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.781 14.946 -16.143 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.074 17.064 -15.076 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.152 14.811 -16.247 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.444 16.901 -15.144 1.00 0.00 C ATOM 46 CZ TYR A 3 34.983 15.780 -15.734 1.00 0.00 C ATOM 47 OH TYR A 3 36.343 15.637 -15.823 1.00 0.00 O ATOM 0 H TYR A 3 30.480 14.394 -17.210 1.00 0.00 H new ATOM 0 HA TYR A 3 28.795 16.682 -16.460 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.490 17.194 -14.914 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.275 15.456 -14.853 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.138 14.166 -16.523 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.663 17.967 -14.648 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.572 13.943 -16.732 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.096 17.657 -14.732 1.00 0.00 H new ATOM 0 HH TYR A 3 36.781 16.412 -15.412 1.00 0.00 H new ATOM 57 N GLU A 4 29.833 18.568 -17.776 1.00 0.00 N ATOM 58 CA GLU A 4 30.421 19.711 -18.521 1.00 0.00 C ATOM 59 C GLU A 4 30.604 20.763 -17.400 1.00 0.00 C ATOM 60 O GLU A 4 29.612 21.386 -17.011 1.00 0.00 O ATOM 61 CB GLU A 4 29.549 20.024 -19.785 1.00 0.00 C ATOM 62 CG GLU A 4 29.532 21.447 -20.386 1.00 0.00 C ATOM 63 CD GLU A 4 28.599 22.401 -19.648 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.370 22.330 -19.866 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.091 23.226 -18.849 1.00 0.00 O ATOM 0 H GLU A 4 28.985 18.808 -17.263 1.00 0.00 H new ATOM 0 HA GLU A 4 31.388 19.584 -19.007 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.869 19.344 -20.574 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.519 19.765 -19.539 1.00 0.00 H new ATOM 0 HG2 GLU A 4 30.543 21.853 -20.369 1.00 0.00 H new ATOM 0 HG3 GLU A 4 29.229 21.389 -21.431 1.00 0.00 H new ATOM 72 N TYR A 5 31.850 20.910 -16.891 1.00 0.00 N ATOM 73 CA TYR A 5 32.192 21.899 -15.838 1.00 0.00 C ATOM 74 C TYR A 5 33.134 22.903 -16.497 1.00 0.00 C ATOM 75 O TYR A 5 34.168 22.528 -17.064 1.00 0.00 O ATOM 76 CB TYR A 5 32.742 21.254 -14.524 1.00 0.00 C ATOM 77 CG TYR A 5 34.209 20.784 -14.260 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.049 20.312 -15.261 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.744 20.941 -12.980 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.394 20.101 -15.015 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.089 20.746 -12.742 1.00 0.00 C ATOM 82 CZ TYR A 5 36.914 20.323 -13.759 1.00 0.00 C ATOM 83 OH TYR A 5 38.254 20.150 -13.530 1.00 0.00 O ATOM 0 H TYR A 5 32.645 20.349 -17.197 1.00 0.00 H new ATOM 0 HA TYR A 5 31.299 22.408 -15.474 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.518 21.969 -13.733 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.119 20.377 -14.347 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.647 20.107 -16.242 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.095 21.220 -12.163 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.039 19.761 -15.811 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.495 20.925 -11.757 1.00 0.00 H new ATOM 0 HH TYR A 5 38.454 20.349 -12.592 1.00 0.00 H new ATOM 93 N THR A 6 32.710 24.168 -16.418 1.00 0.00 N ATOM 94 CA THR A 6 33.321 25.281 -17.181 1.00 0.00 C ATOM 95 C THR A 6 34.129 26.139 -16.170 1.00 0.00 C ATOM 96 O THR A 6 33.593 26.509 -15.115 1.00 0.00 O ATOM 97 CB THR A 6 32.182 26.065 -17.904 1.00 0.00 C ATOM 98 OG1 THR A 6 31.171 25.197 -18.416 1.00 0.00 O ATOM 99 CG2 THR A 6 32.665 26.848 -19.123 1.00 0.00 C ATOM 0 H THR A 6 31.933 24.458 -15.825 1.00 0.00 H new ATOM 0 HA THR A 6 34.008 24.945 -17.958 1.00 0.00 H new ATOM 0 HB THR A 6 31.805 26.733 -17.129 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.477 25.729 -18.859 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.823 27.369 -19.578 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.417 27.574 -18.814 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.100 26.160 -19.848 1.00 0.00 H new ATOM 107 N ILE A 7 35.396 26.459 -16.515 1.00 0.00 N ATOM 108 CA ILE A 7 36.366 27.048 -15.552 1.00 0.00 C ATOM 109 C ILE A 7 37.018 28.182 -16.442 1.00 0.00 C ATOM 110 O ILE A 7 37.934 27.788 -17.176 1.00 0.00 O ATOM 111 CB ILE A 7 37.322 25.962 -14.867 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.615 24.773 -14.095 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.316 26.615 -13.868 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.116 23.591 -14.920 1.00 0.00 C ATOM 0 H ILE A 7 35.775 26.321 -17.452 1.00 0.00 H new ATOM 0 HA ILE A 7 35.947 27.466 -14.637 1.00 0.00 H new ATOM 0 HB ILE A 7 37.821 25.532 -15.735 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.315 24.392 -13.352 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.765 25.185 -13.550 1.00 0.00 H new ATOM 0 HG21 ILE A 7 38.946 25.844 -13.425 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.941 27.336 -14.395 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.759 27.124 -13.081 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.655 22.856 -14.260 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.381 23.938 -15.646 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.955 23.133 -15.444 1.00 0.00 H new HETATM 126 N DPR A 8 36.638 29.521 -16.465 1.00 0.00 N HETATM 127 CA DPR A 8 37.424 30.561 -17.178 1.00 0.00 C HETATM 128 CB DPR A 8 37.045 31.852 -16.433 1.00 0.00 C HETATM 129 CG DPR A 8 35.636 31.648 -15.874 1.00 0.00 C HETATM 130 CD DPR A 8 35.563 30.143 -15.641 1.00 0.00 C HETATM 131 C DPR A 8 37.109 30.583 -18.698 1.00 0.00 C HETATM 132 O DPR A 8 35.941 30.747 -19.069 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.486 32.206 -14.949 1.00 0.00 H new HETATM 0 HG2 DPR A 8 34.873 31.983 -16.576 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.585 29.756 -15.927 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.702 29.909 -14.586 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.753 32.056 -15.630 1.00 0.00 H new HETATM 0 HB2 DPR A 8 37.072 32.708 -17.107 1.00 0.00 H new HETATM 0 HA DPR A 8 38.501 30.392 -17.162 1.00 0.00 H new ATOM 140 N SER A 9 38.158 30.397 -19.516 1.00 0.00 N ATOM 141 CA SER A 9 38.016 30.171 -20.979 1.00 0.00 C ATOM 142 C SER A 9 37.609 28.735 -21.420 1.00 0.00 C ATOM 143 O SER A 9 37.201 28.606 -22.582 1.00 0.00 O ATOM 144 CB SER A 9 39.349 30.556 -21.645 1.00 0.00 C ATOM 145 OG SER A 9 39.651 31.928 -21.423 1.00 0.00 O ATOM 0 H SER A 9 39.125 30.397 -19.193 1.00 0.00 H new ATOM 0 HA SER A 9 37.180 30.793 -21.299 1.00 0.00 H new ATOM 0 HB2 SER A 9 40.151 29.934 -21.248 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.295 30.360 -22.716 1.00 0.00 H new ATOM 0 HG SER A 9 40.503 32.149 -21.854 1.00 0.00 H new ATOM 151 N TYR A 10 37.745 27.684 -20.569 1.00 0.00 N ATOM 152 CA TYR A 10 37.590 26.268 -20.990 1.00 0.00 C ATOM 153 C TYR A 10 36.192 25.725 -20.610 1.00 0.00 C ATOM 154 O TYR A 10 35.723 25.954 -19.489 1.00 0.00 O ATOM 155 CB TYR A 10 38.693 25.405 -20.296 1.00 0.00 C ATOM 156 CG TYR A 10 39.966 25.176 -21.132 1.00 0.00 C ATOM 157 CD1 TYR A 10 40.042 24.090 -22.001 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.068 26.006 -20.990 1.00 0.00 C ATOM 159 CE1 TYR A 10 41.200 23.830 -22.699 1.00 0.00 C ATOM 160 CE2 TYR A 10 42.227 25.739 -21.693 1.00 0.00 C ATOM 161 CZ TYR A 10 42.296 24.654 -22.545 1.00 0.00 C ATOM 162 OH TYR A 10 43.453 24.393 -23.230 1.00 0.00 O ATOM 0 H TYR A 10 37.964 27.794 -19.579 1.00 0.00 H new ATOM 0 HA TYR A 10 37.694 26.212 -22.074 1.00 0.00 H new ATOM 0 HB2 TYR A 10 38.974 25.887 -19.360 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.266 24.435 -20.040 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.185 23.446 -22.128 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.020 26.860 -20.331 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.250 22.982 -23.366 1.00 0.00 H new ATOM 0 HE2 TYR A 10 43.086 26.384 -21.575 1.00 0.00 H new ATOM 0 HH TYR A 10 44.125 25.071 -23.008 1.00 0.00 H new ATOM 172 N THR A 11 35.604 24.930 -21.535 1.00 0.00 N ATOM 173 CA THR A 11 34.425 24.081 -21.267 1.00 0.00 C ATOM 174 C THR A 11 35.083 22.672 -21.213 1.00 0.00 C ATOM 175 O THR A 11 35.443 22.113 -22.258 1.00 0.00 O ATOM 176 CB THR A 11 33.372 24.277 -22.397 1.00 0.00 C ATOM 177 OG1 THR A 11 33.143 25.660 -22.653 1.00 0.00 O ATOM 178 CG2 THR A 11 31.990 23.663 -22.119 1.00 0.00 C ATOM 0 H THR A 11 35.940 24.861 -22.496 1.00 0.00 H new ATOM 0 HA THR A 11 33.859 24.294 -20.360 1.00 0.00 H new ATOM 0 HB THR A 11 33.819 23.758 -23.245 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.479 25.755 -23.368 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.330 23.854 -22.965 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.092 22.588 -21.974 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.567 24.112 -21.220 1.00 0.00 H new ATOM 186 N PHE A 12 35.275 22.159 -19.978 1.00 0.00 N ATOM 187 CA PHE A 12 35.915 20.826 -19.746 1.00 0.00 C ATOM 188 C PHE A 12 34.740 19.808 -19.683 1.00 0.00 C ATOM 189 O PHE A 12 33.875 19.943 -18.804 1.00 0.00 O ATOM 190 CB PHE A 12 36.731 20.784 -18.437 1.00 0.00 C ATOM 191 CG PHE A 12 38.056 21.569 -18.382 1.00 0.00 C ATOM 192 CD1 PHE A 12 39.255 20.965 -18.747 1.00 0.00 C ATOM 193 CD2 PHE A 12 38.093 22.833 -17.804 1.00 0.00 C ATOM 194 CE1 PHE A 12 40.459 21.601 -18.505 1.00 0.00 C ATOM 195 CE2 PHE A 12 39.298 23.451 -17.544 1.00 0.00 C ATOM 196 CZ PHE A 12 40.480 22.837 -17.893 1.00 0.00 C ATOM 0 H PHE A 12 35.000 22.640 -19.122 1.00 0.00 H new ATOM 0 HA PHE A 12 36.624 20.599 -20.542 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.092 21.152 -17.634 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.953 19.740 -18.216 1.00 0.00 H new ATOM 0 HD1 PHE A 12 39.245 19.995 -19.222 1.00 0.00 H new ATOM 0 HD2 PHE A 12 37.170 23.335 -17.556 1.00 0.00 H new ATOM 0 HE1 PHE A 12 41.386 21.129 -18.796 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.315 24.419 -17.065 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.423 23.323 -17.688 1.00 0.00 H new ATOM 206 N ARG A 13 34.699 18.832 -20.619 1.00 0.00 N ATOM 207 CA ARG A 13 33.489 17.973 -20.818 1.00 0.00 C ATOM 208 C ARG A 13 33.941 16.497 -20.984 1.00 0.00 C ATOM 209 O ARG A 13 34.733 16.221 -21.894 1.00 0.00 O ATOM 210 CB ARG A 13 32.570 18.400 -22.008 1.00 0.00 C ATOM 211 CG ARG A 13 32.228 19.890 -22.256 1.00 0.00 C ATOM 212 CD ARG A 13 31.158 20.205 -23.324 1.00 0.00 C ATOM 213 NE ARG A 13 31.661 20.100 -24.724 1.00 0.00 N ATOM 214 CZ ARG A 13 30.903 19.983 -25.844 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.563 19.941 -25.892 1.00 0.00 N ATOM 216 NH2 ARG A 13 31.545 19.903 -26.995 1.00 0.00 N ATOM 0 H ARG A 13 35.474 18.614 -21.245 1.00 0.00 H new ATOM 0 HA ARG A 13 32.871 18.098 -19.929 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.032 18.022 -22.920 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.625 17.871 -21.887 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.898 20.322 -21.311 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.147 20.404 -22.538 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.318 19.522 -23.197 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.777 21.213 -23.158 1.00 0.00 H new ATOM 0 HE ARG A 13 32.673 20.118 -24.852 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.020 19.999 -25.031 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.087 19.851 -26.790 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.564 19.930 -27.013 1.00 0.00 H new ATOM 0 HH22 ARG A 13 31.021 19.814 -27.866 1.00 0.00 H new ATOM 230 N GLY A 14 33.424 15.589 -20.126 1.00 0.00 N ATOM 231 CA GLY A 14 33.707 14.133 -20.211 1.00 0.00 C ATOM 232 C GLY A 14 32.866 13.214 -19.240 1.00 0.00 C ATOM 233 O GLY A 14 31.793 13.706 -18.869 1.00 0.00 O ATOM 0 H GLY A 14 32.802 15.840 -19.358 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.529 13.806 -21.236 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.766 13.975 -20.005 1.00 0.00 H new ATOM 237 N PRO A 15 33.225 11.944 -18.789 1.00 0.00 N ATOM 238 CA PRO A 15 32.354 11.130 -17.884 1.00 0.00 C ATOM 239 C PRO A 15 32.597 11.382 -16.353 1.00 0.00 C ATOM 240 O PRO A 15 33.659 11.887 -15.971 1.00 0.00 O ATOM 241 CB PRO A 15 32.668 9.702 -18.368 1.00 0.00 C ATOM 242 CG PRO A 15 34.141 9.709 -18.749 1.00 0.00 C ATOM 243 CD PRO A 15 34.357 11.116 -19.307 1.00 0.00 C ATOM 0 HA PRO A 15 31.295 11.381 -17.947 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.470 8.971 -17.584 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.045 9.432 -19.220 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.780 9.516 -17.887 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.368 8.943 -19.491 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.316 11.521 -18.984 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.366 11.106 -20.397 1.00 0.00 H new ATOM 251 N GLY A 16 31.617 10.981 -15.512 1.00 0.00 N ATOM 252 CA GLY A 16 31.730 11.007 -14.036 1.00 0.00 C ATOM 253 C GLY A 16 31.348 12.388 -13.490 1.00 0.00 C ATOM 254 O GLY A 16 32.070 13.342 -13.790 1.00 0.00 O ATOM 0 H GLY A 16 30.719 10.628 -15.841 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.081 10.246 -13.603 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.750 10.762 -13.740 1.00 0.00 H new ATOM 258 N CYS A 17 30.235 12.470 -12.736 1.00 0.00 N ATOM 259 CA CYS A 17 29.691 13.758 -12.223 1.00 0.00 C ATOM 260 C CYS A 17 30.112 14.020 -10.715 1.00 0.00 C ATOM 261 O CYS A 17 29.311 13.649 -9.843 1.00 0.00 O ATOM 262 CB CYS A 17 28.177 13.832 -12.509 1.00 0.00 C ATOM 263 SG CYS A 17 27.811 13.762 -14.268 1.00 0.00 S ATOM 0 H CYS A 17 29.685 11.655 -12.463 1.00 0.00 H new ATOM 0 HA CYS A 17 30.140 14.593 -12.761 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.673 13.009 -12.002 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.776 14.756 -12.093 1.00 0.00 H new ATOM 268 N PRO A 18 31.274 14.680 -10.329 1.00 0.00 N ATOM 269 CA PRO A 18 31.546 15.106 -8.926 1.00 0.00 C ATOM 270 C PRO A 18 30.839 16.452 -8.528 1.00 0.00 C ATOM 271 O PRO A 18 30.275 17.142 -9.386 1.00 0.00 O ATOM 272 CB PRO A 18 33.094 15.137 -8.930 1.00 0.00 C ATOM 273 CG PRO A 18 33.529 15.566 -10.330 1.00 0.00 C ATOM 274 CD PRO A 18 32.437 14.977 -11.211 1.00 0.00 C ATOM 0 HA PRO A 18 31.137 14.449 -8.158 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.468 15.834 -8.180 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.500 14.156 -8.684 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.584 16.651 -10.423 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.513 15.174 -10.587 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.155 15.679 -11.996 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.787 14.070 -11.704 1.00 0.00 H new ATOM 282 N THR A 19 30.921 16.815 -7.223 1.00 0.00 N ATOM 283 CA THR A 19 30.532 18.154 -6.690 1.00 0.00 C ATOM 284 C THR A 19 31.569 19.262 -7.052 1.00 0.00 C ATOM 285 O THR A 19 32.740 18.951 -7.310 1.00 0.00 O ATOM 286 CB THR A 19 30.284 18.079 -5.147 1.00 0.00 C ATOM 287 OG1 THR A 19 31.112 17.131 -4.476 1.00 0.00 O ATOM 288 CG2 THR A 19 28.829 17.860 -4.767 1.00 0.00 C ATOM 0 H THR A 19 31.262 16.182 -6.500 1.00 0.00 H new ATOM 0 HA THR A 19 29.598 18.440 -7.174 1.00 0.00 H new ATOM 0 HB THR A 19 30.569 19.072 -4.800 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.906 17.137 -3.518 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.739 17.819 -3.682 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.225 18.682 -5.151 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.478 16.921 -5.196 1.00 0.00 H new ATOM 296 N VAL A 20 31.107 20.545 -7.064 1.00 0.00 N ATOM 297 CA VAL A 20 31.904 21.693 -7.588 1.00 0.00 C ATOM 298 C VAL A 20 31.856 22.938 -6.628 1.00 0.00 C ATOM 299 O VAL A 20 30.902 23.125 -5.865 1.00 0.00 O ATOM 300 CB VAL A 20 31.618 22.038 -9.118 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.166 21.004 -10.130 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.176 22.468 -9.507 1.00 0.00 C ATOM 0 H VAL A 20 30.185 20.810 -6.716 1.00 0.00 H new ATOM 0 HA VAL A 20 32.942 21.360 -7.590 1.00 0.00 H new ATOM 0 HB VAL A 20 32.209 22.950 -9.201 1.00 0.00 H new ATOM 0 HG11 VAL A 20 31.924 21.323 -11.144 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.248 20.928 -10.023 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.713 20.031 -9.938 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.133 22.670 -10.577 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.479 21.667 -9.260 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.904 23.369 -8.956 1.00 0.00 H new ATOM 312 N LYS A 21 32.921 23.769 -6.730 1.00 0.00 N ATOM 313 CA LYS A 21 33.150 24.992 -5.927 1.00 0.00 C ATOM 314 C LYS A 21 32.125 26.179 -6.123 1.00 0.00 C ATOM 315 O LYS A 21 31.455 26.144 -7.163 1.00 0.00 O ATOM 316 CB LYS A 21 34.646 25.445 -6.193 1.00 0.00 C ATOM 317 CG LYS A 21 35.718 25.266 -5.088 1.00 0.00 C ATOM 318 CD LYS A 21 36.059 23.823 -4.656 1.00 0.00 C ATOM 319 CE LYS A 21 37.198 23.650 -3.631 1.00 0.00 C ATOM 320 NZ LYS A 21 38.545 23.733 -4.233 1.00 0.00 N ATOM 0 H LYS A 21 33.672 23.599 -7.399 1.00 0.00 H new ATOM 0 HA LYS A 21 32.974 24.728 -4.884 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.996 24.907 -7.074 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.623 26.503 -6.454 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.637 25.741 -5.430 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.386 25.812 -4.205 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.158 23.372 -4.241 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.318 23.254 -5.549 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.104 24.416 -2.861 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.088 22.685 -3.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.264 23.609 -3.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 38.652 22.986 -4.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.668 24.663 -4.682 1.00 0.00 H new ATOM 334 N PRO A 22 32.003 27.259 -5.247 1.00 0.00 N ATOM 335 CA PRO A 22 31.194 28.470 -5.554 1.00 0.00 C ATOM 336 C PRO A 22 31.915 29.335 -6.639 1.00 0.00 C ATOM 337 O PRO A 22 32.972 29.917 -6.363 1.00 0.00 O ATOM 338 CB PRO A 22 31.035 29.131 -4.175 1.00 0.00 C ATOM 339 CG PRO A 22 32.239 28.708 -3.330 1.00 0.00 C ATOM 340 CD PRO A 22 32.654 27.359 -3.909 1.00 0.00 C ATOM 0 HA PRO A 22 30.216 28.286 -5.998 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.994 30.216 -4.271 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.104 28.817 -3.703 1.00 0.00 H new ATOM 0 HG2 PRO A 22 33.048 29.436 -3.399 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.975 28.624 -2.276 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.738 27.291 -3.998 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.336 26.543 -3.260 1.00 0.00 H new HETATM 348 N DAL A 23 31.354 29.331 -7.869 1.00 0.00 N HETATM 349 CA DAL A 23 32.030 29.852 -9.099 1.00 0.00 C HETATM 350 CB DAL A 23 31.508 31.275 -9.395 1.00 0.00 C HETATM 351 C DAL A 23 31.878 28.834 -10.282 1.00 0.00 C HETATM 352 O DAL A 23 31.226 29.108 -11.300 1.00 0.00 O HETATM 0 HB3 DAL A 23 30.430 31.241 -9.554 1.00 0.00 H new HETATM 0 HB2 DAL A 23 31.730 31.927 -8.550 1.00 0.00 H new HETATM 0 HB1 DAL A 23 31.995 31.663 -10.290 1.00 0.00 H new HETATM 0 HA DAL A 23 33.106 29.944 -8.948 1.00 0.00 H new ATOM 358 N VAL A 24 32.477 27.619 -10.116 1.00 0.00 N ATOM 359 CA VAL A 24 32.396 26.471 -11.084 1.00 0.00 C ATOM 360 C VAL A 24 30.967 25.846 -10.873 1.00 0.00 C ATOM 361 O VAL A 24 30.617 25.498 -9.738 1.00 0.00 O ATOM 362 CB VAL A 24 33.569 25.420 -10.890 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.536 24.202 -11.873 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.020 25.996 -10.933 1.00 0.00 C ATOM 0 H VAL A 24 33.040 27.401 -9.294 1.00 0.00 H new ATOM 0 HA VAL A 24 32.527 26.809 -12.112 1.00 0.00 H new ATOM 0 HB VAL A 24 33.349 25.090 -9.875 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.377 23.541 -11.662 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.602 23.655 -11.743 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.606 24.561 -12.900 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.737 25.188 -10.789 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.195 26.469 -11.899 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.142 26.734 -10.140 1.00 0.00 H new ATOM 374 N THR A 25 30.197 25.716 -11.971 1.00 0.00 N ATOM 375 CA THR A 25 28.812 25.228 -11.959 1.00 0.00 C ATOM 376 C THR A 25 28.757 24.238 -13.157 1.00 0.00 C ATOM 377 O THR A 25 28.700 24.602 -14.338 1.00 0.00 O ATOM 378 CB THR A 25 27.770 26.358 -12.121 1.00 0.00 C ATOM 379 OG1 THR A 25 28.082 27.171 -13.245 1.00 0.00 O ATOM 380 CG2 THR A 25 27.499 27.267 -10.906 1.00 0.00 C ATOM 0 H THR A 25 30.530 25.953 -12.906 1.00 0.00 H new ATOM 0 HA THR A 25 28.560 24.767 -11.004 1.00 0.00 H new ATOM 0 HB THR A 25 26.842 25.802 -12.254 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.392 26.605 -13.983 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.747 28.011 -11.169 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.137 26.663 -10.074 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.421 27.770 -10.615 1.00 0.00 H new ATOM 388 N ILE A 26 28.710 22.971 -12.753 1.00 0.00 N ATOM 389 CA ILE A 26 28.664 21.753 -13.598 1.00 0.00 C ATOM 390 C ILE A 26 27.307 21.581 -14.376 1.00 0.00 C ATOM 391 O ILE A 26 26.297 22.196 -14.007 1.00 0.00 O ATOM 392 CB ILE A 26 29.078 20.576 -12.589 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.721 19.331 -13.309 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.956 20.065 -11.591 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.867 18.666 -12.506 1.00 0.00 C ATOM 0 H ILE A 26 28.702 22.739 -11.760 1.00 0.00 H new ATOM 0 HA ILE A 26 29.352 21.779 -14.443 1.00 0.00 H new ATOM 0 HB ILE A 26 29.824 21.083 -11.978 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.944 18.590 -13.496 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.104 19.643 -14.280 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.361 19.271 -10.964 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.625 20.891 -10.961 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.110 19.682 -12.161 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.259 17.817 -13.066 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.664 19.391 -12.341 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.486 18.322 -11.545 1.00 0.00 H new ATOM 407 N ARG A 27 27.313 20.711 -15.407 1.00 0.00 N ATOM 408 CA ARG A 27 26.088 20.219 -16.085 1.00 0.00 C ATOM 409 C ARG A 27 26.394 18.729 -16.317 1.00 0.00 C ATOM 410 O ARG A 27 27.170 18.327 -17.183 1.00 0.00 O ATOM 411 CB ARG A 27 25.759 20.983 -17.373 1.00 0.00 C ATOM 412 CG ARG A 27 24.506 20.606 -18.168 1.00 0.00 C ATOM 413 CD ARG A 27 24.226 21.487 -19.391 1.00 0.00 C ATOM 414 NE ARG A 27 22.999 21.013 -20.079 1.00 0.00 N ATOM 415 CZ ARG A 27 22.529 21.446 -21.277 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.092 22.382 -22.057 1.00 0.00 N ATOM 417 NH2 ARG A 27 21.414 20.893 -21.717 1.00 0.00 N ATOM 0 H ARG A 27 28.173 20.325 -15.798 1.00 0.00 H new ATOM 0 HA ARG A 27 25.187 20.373 -15.491 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.679 22.039 -17.116 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.614 20.882 -18.041 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.601 19.572 -18.498 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.644 20.650 -17.502 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.104 22.525 -19.083 1.00 0.00 H new ATOM 0 HD3 ARG A 27 25.074 21.455 -20.076 1.00 0.00 H new ATOM 0 HE ARG A 27 22.456 20.291 -19.605 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.955 22.839 -21.763 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.657 22.636 -22.944 1.00 0.00 H new ATOM 0 HH21 ARG A 27 20.947 20.175 -21.162 1.00 0.00 H new ATOM 0 HH22 ARG A 27 21.019 21.183 -22.612 1.00 0.00 H new ATOM 431 N CYS A 28 25.678 17.970 -15.516 1.00 0.00 N ATOM 432 CA CYS A 28 25.581 16.499 -15.646 1.00 0.00 C ATOM 433 C CYS A 28 24.266 16.205 -16.401 1.00 0.00 C ATOM 434 O CYS A 28 23.195 16.645 -15.961 1.00 0.00 O ATOM 435 CB CYS A 28 25.606 15.847 -14.261 1.00 0.00 C ATOM 436 SG CYS A 28 25.852 14.081 -14.447 1.00 0.00 S ATOM 0 H CYS A 28 25.133 18.345 -14.740 1.00 0.00 H new ATOM 0 HA CYS A 28 26.425 16.085 -16.198 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.406 16.276 -13.658 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.671 16.043 -13.736 1.00 0.00 H new ATOM 441 N GLU A 29 24.356 15.474 -17.534 1.00 0.00 N ATOM 442 CA GLU A 29 23.238 15.320 -18.518 1.00 0.00 C ATOM 443 C GLU A 29 21.883 14.819 -17.946 1.00 0.00 C ATOM 444 O GLU A 29 20.842 15.456 -18.219 1.00 0.00 O ATOM 445 CB GLU A 29 23.674 14.589 -19.819 1.00 0.00 C ATOM 446 CG GLU A 29 23.999 13.085 -19.751 1.00 0.00 C ATOM 447 CD GLU A 29 24.278 12.414 -21.095 1.00 0.00 C ATOM 448 OE1 GLU A 29 23.454 12.533 -22.030 1.00 0.00 O ATOM 449 OE2 GLU A 29 25.318 11.731 -21.211 1.00 0.00 O ATOM 450 OXT GLU A 29 21.873 13.795 -17.230 1.00 0.00 O ATOM 0 H GLU A 29 25.202 14.970 -17.801 1.00 0.00 H new ATOM 0 HA GLU A 29 23.007 16.348 -18.799 1.00 0.00 H new ATOM 0 HB2 GLU A 29 22.881 14.722 -20.554 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.556 15.100 -20.205 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.868 12.947 -19.108 1.00 0.00 H new ATOM 0 HG3 GLU A 29 23.164 12.571 -19.274 1.00 0.00 H new TER 457 GLU A 29